From 208e05fa1fb5407d3a9cd54921aec5f8092566ca Mon Sep 17 00:00:00 2001 From: Adam Liwo Date: Thu, 10 May 2012 01:30:53 -0400 Subject: [PATCH] 5/10/2012 by Adam 1. Added C-shell scripts for the GAB and E0LL2Y force field 2. Added examples for multichain calculations --- bin/unres/MD/unres.csh | 26 - bin/unres/MD/unres_E0LL2Y.csh | 25 + bin/unres/MD/unres_GAB.csh | 24 + bin/unres/MD/unres_single.sh | 19 - bin/unres/MD/unres_single_E0LL2Y.sh | 23 + bin/unres/MD/unres_single_GAB.sh | 21 + examples/unres/MD/Multichain/1DKZ-gab-ber.inp | 12 + .../unres/MD/Multichain/1DKZ-gab-ber.out_GB000 |89285 ++++++++++++++++++++ examples/unres/MD/Multichain/1DKZ-gab-ber_000.rst | 898 + .../unres/MD/Multichain/1DKZ-gab-ber_GB000.stat | 1001 + .../unres/MD/Multichain/1DKZ-gab-ber_MD000.pdb |67490 +++++++++++++++ examples/unres/MD/Multichain/1DKZ-gab-ene.inp | 10 + .../unres/MD/Multichain/1DKZ-gab-ene.out_GB000 | 2689 + .../unres/MD/Multichain/1DKZ-gab-ene_GB000.int | 113 + .../unres/MD/Multichain/1DKZ-gab-ene_GB000.pdb | 676 + examples/unres/MD/Multichain/1DKZ.pdb | 2240 + examples/unres/MD/Multichain/ala10x2_gab-ber.inp | 28 + .../unres/MD/Multichain/ala10x2_gab-ber.out_GB000 |66619 +++++++++++++++ .../unres/MD/Multichain/ala10x2_gab-ber_000.rst | 94 + .../unres/MD/Multichain/ala10x2_gab-ber_GB000.stat |10001 +++ .../unres/MD/Multichain/ala10x2_gab-ber_MD000.pdb |64896 ++++++++++++++ examples/unres/MD/Multichain/ala20.e53409 | 15 + examples/unres/MD/Multichain/ala20.e53410 | 1 + examples/unres/MD/Multichain/ala20.e53411 | 1 + examples/unres/MD/Multichain/ala20.e53412 | 1 + examples/unres/MD/Multichain/ala20.o53409 | 5 + examples/unres/MD/Multichain/ala20.o53410 | 7 + examples/unres/MD/Multichain/ala20.o53411 | 9 + examples/unres/MD/Multichain/ala20.o53412 | 7 + examples/unres/MD/Multichain/fort.12 | 3116 + examples/unres/MD/Multichain/start.mat | 12 + examples/unres/MD/Multichain/unres.csh | 26 + source/unres/src_MD/energy_p_new_barrier.F | 2 +- 33 files changed, 309346 insertions(+), 46 deletions(-) delete mode 100755 bin/unres/MD/unres.csh create mode 100755 bin/unres/MD/unres_E0LL2Y.csh create mode 100755 bin/unres/MD/unres_GAB.csh delete mode 100755 bin/unres/MD/unres_single.sh create mode 100755 bin/unres/MD/unres_single_E0LL2Y.sh create mode 100755 bin/unres/MD/unres_single_GAB.sh create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber.inp create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber.intin create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber.out_GB000 create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber_000.rst create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber_GB000.int create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber_GB000.mol2 create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber_GB000.pdb create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber_GB000.stat create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ber_MD000.pdb create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ene.inp create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ene.intin create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ene.out_GB000 create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.int create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.mol2 create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.pdb create mode 100644 examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.stat create mode 100644 examples/unres/MD/Multichain/1DKZ.pdb create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber.inp create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber.intin create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber.out_GB000 create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber_000.rst create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.int create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.mol2 create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.pdb create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.stat create mode 100644 examples/unres/MD/Multichain/ala10x2_gab-ber_MD000.pdb create mode 100644 examples/unres/MD/Multichain/ala20.e53409 create mode 100644 examples/unres/MD/Multichain/ala20.e53410 create mode 100644 examples/unres/MD/Multichain/ala20.e53411 create mode 100644 examples/unres/MD/Multichain/ala20.e53412 create mode 100644 examples/unres/MD/Multichain/ala20.o53409 create mode 100644 examples/unres/MD/Multichain/ala20.o53410 create mode 100644 examples/unres/MD/Multichain/ala20.o53411 create mode 100644 examples/unres/MD/Multichain/ala20.o53412 create mode 100644 examples/unres/MD/Multichain/fort.12 create mode 100755 examples/unres/MD/Multichain/start.mat create mode 100755 examples/unres/MD/Multichain/unres.csh diff --git a/bin/unres/MD/unres.csh b/bin/unres/MD/unres.csh deleted file mode 100755 index dfd8858..0000000 --- a/bin/unres/MD/unres.csh +++ /dev/null @@ -1,26 +0,0 @@ -#!/bin/csh -f -setenv FGPROCS 4 -setenv POT GB -setenv PREFIX 1DKZ-ber-MREMD -setenv OUT1FILE NO -#----------------------------------------------------------------------------- -setenv UNRES_BIN /users/adam/MEY_MD/bin/unres_Tc_procor_oldparm_em64-D-finegrain.exe -#setenv UNRES_BIN /users/adam/MEY_MD/bin/unres_Tc_procor_oldparm_em64-finegrain.exe -#----------------------------------------------------------------------------- -setenv DD /users/adam/UNRES/PARAM -setenv BONDPAR $DD/bond.parm -setenv THETPAR $DD/thetaml.5parm -setenv ROTPARPDB $DD/scgauss.parm -setenv ROTPAR $DD/scgauss.parm -setenv TORPAR $DD/torsion_631Gdp.parm -setenv TORDPAR $DD/torsion_double_631Gdp.parm -setenv ELEPAR $DD/electr_631Gdp.parm -setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k -setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 -setenv SCCORPAR $DD/rotcorr_AM1.parm -setenv SCPPAR $DD/scp.parm -setenv PATTERN $DD/patterns.cart -#setenv PRINT_PARM YES -#----------------------------------------------------------------------------- - -$UNRES_BIN $* diff --git a/bin/unres/MD/unres_E0LL2Y.csh b/bin/unres/MD/unres_E0LL2Y.csh new file mode 100755 index 0000000..386c7bc --- /dev/null +++ b/bin/unres/MD/unres_E0LL2Y.csh @@ -0,0 +1,25 @@ +#!/bin/csh -f +setenv FGPROCS 4 +setenv POT GB +setenv PREFIX 1DKZ-ber-MREMD +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +setenv DD /users/adam/UNRES/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +#setenv PRINT_PARM YES +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/bin/unres/MD/unres_GAB.csh b/bin/unres/MD/unres_GAB.csh new file mode 100755 index 0000000..2330877 --- /dev/null +++ b/bin/unres/MD/unres_GAB.csh @@ -0,0 +1,24 @@ +#!/bin/csh -f +setenv FGPROCS 4 +setenv POT GB +setenv PREFIX 1DKZ-ber-MREMD +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN unres_ifort_MPICH_GAB.exe +#----------------------------------------------------------------------------- +setenv UNRES_ROOT = /users/adam/unres/ +setenv DD $UNRES_ROOT/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCPPAR$DD/scp.parm +setenv PATTERN $DD/patterns.cart +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/bin/unres/MD/unres_single.sh b/bin/unres/MD/unres_single.sh deleted file mode 100755 index 505f911..0000000 --- a/bin/unres/MD/unres_single.sh +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/sh -export POT=$1 -export PREFIX=$2 -#----------------------------------------------------------------------------- -UNRES_BIN=../../bin/unres_MD_Tc-pgf90-single.exe -#----------------------------------------------------------------------------- -DD=../../PARAM -export BONDPAR=$DD/bond.parm -export THETPAR=$DD/thetaml.5parm -export ROTPAR=$DD/scgauss.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export PATTERN=$DD/patterns.cart -#----------------------------------------------------------------------------- -$UNRES_BIN diff --git a/bin/unres/MD/unres_single_E0LL2Y.sh b/bin/unres/MD/unres_single_E0LL2Y.sh new file mode 100755 index 0000000..7948edd --- /dev/null +++ b/bin/unres/MD/unres_single_E0LL2Y.sh @@ -0,0 +1,23 @@ +#!/bin/sh +UNRES_ROOT=/users/adam/unres +export POT=$1 +export PREFIX=$2 +#----------------------------------------------------------------------------- +UNRES_BIN=unres_gfortran_single_E0LL2Y.exe +#----------------------------------------------------------------------------- +DD=$UNRES_ROOT/PARAM +export BONDPAR=$DD/bond_AM1.parm +export THETPAR=$DD/theta_abinitio.parm +export THETPARPDB=$DD/thetaml.5parm +export ROTPARPDB=$DD/scgauss.parm +export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/scinter_${POT}.parm +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/rotcorr_AM1.parm +export SCPPAR=$DD/scp.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN diff --git a/bin/unres/MD/unres_single_GAB.sh b/bin/unres/MD/unres_single_GAB.sh new file mode 100755 index 0000000..5ff6ed4 --- /dev/null +++ b/bin/unres/MD/unres_single_GAB.sh @@ -0,0 +1,21 @@ +#!/bin/sh +UNRES_ROOT = /users/adam/unres/ +export POT=$1 +export PREFIX=$2 +#----------------------------------------------------------------------------- +UNRES_BIN=unres_gfortran_single_GAB.exe +#----------------------------------------------------------------------------- +DD=$UNRES_ROOT/PARAM +export BONDPAR=$DD/bond.parm +export THETPAR=$DD/thetaml.5parm +export ROTPAR=$DD/scgauss.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/rotcorr_AM1.parm +export SCPPAR=$DD/scp.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ber.inp b/examples/unres/MD/Multichain/1DKZ-gab-ber.inp new file mode 100644 index 0000000..3ed5bba --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ-gab-ber.inp @@ -0,0 +1,12 @@ +1DKZ with substrate +SEED=-3059743 MD PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 +nstep=10000 ntwx=100 ntwe=10 dt=0.001 lang=0 tbf=1 tau_bath=1.0 t_bath=50 & +MDPDB respa +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 WSCCOR=0.00000 & +CUTOFF=7.00000 WCORR4=0.00000 +1DKZ.pdb +0 +0 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ber.intin b/examples/unres/MD/Multichain/1DKZ-gab-ber.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ber.out_GB000 b/examples/unres/MD/Multichain/1DKZ-gab-ber.out_GB000 new file mode 100644 index 0000000..be0ac5c --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ-gab-ber.out_GB000 @@ -0,0 +1,89285 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1DKZ-gab-ber.inp + Output file : 1DKZ-gab-ber.out_GB000 + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + SCp potential file : /users/adam/unres/PARAM/scp.parm + Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm + Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm + Threading database : /users/adam/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 4/25/08 7:29PM by adam + ++++ Compile info ++++ + Version 2.3 build 3385 + compiled Mon Feb 20 13:36:59 2012 + compiled by aks255@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.8-68.fc13.x86_64 + OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 + flags: + CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\ + -DPGI -DSPLITELE -DISNAN -DAMD64 \\ + -DPROCOR -DLANG0 \\ + -DCRYST_BOND -DCRYST_THETA -DCRYST_SC + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + CFLAGS = -DSGI -c + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed= -3059743 + ran_num 0.781354584299726 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 1 + DISTCHAINMAX 100.000000000000 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 10000 + Initial time step of numerical integration: 0.00100 natural units + 0.04890 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10 + Frequency of coordinate output: 100 +Berendsen bath calculation + Temperature: 50.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 1000 steps + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 1.095840 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 3.042368 (torsional) +WTORD= 1.889640 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.192923 (multi-body 3-rd order) +WCORR4= 0.462146 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 2.029833 (turns, 3rd order) +WTURN4= 0.713688 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file 1DKZ.pdb + 2 6 VAL 65.777 121.306 46.779 + 3 5 LEU 65.714 123.947 44.045 + 4 5 LEU 65.434 121.192 41.436 + 5 5 LEU 64.778 117.442 41.198 + 6 16 ASP 66.110 114.854 38.743 + 7 6 VAL 62.982 113.037 37.571 + 8 11 THR 61.870 110.458 35.021 + 9 20 PRO 59.695 112.289 32.485 + 10 5 LEU 57.857 109.143 31.317 + 11 12 SER 57.121 105.673 32.685 + 12 5 LEU 59.700 102.881 32.202 + 13 10 GLY 58.770 99.204 31.989 + 14 4 ILE 58.655 96.082 29.850 + 15 15 GLU 56.418 94.330 27.399 + 16 11 THR 54.304 91.528 28.856 + 17 2 MET 52.016 88.922 27.234 + 18 10 GLY 49.294 90.540 25.151 + 19 10 GLY 51.631 93.257 23.870 + 20 6 VAL 50.920 95.521 26.827 + 21 2 MET 53.421 97.781 28.572 + 22 11 THR 53.949 96.882 32.198 + 23 11 THR 55.474 99.726 34.197 + 24 5 LEU 58.410 99.117 36.528 + 25 4 ILE 59.214 102.797 37.264 + 26 9 ALA 56.392 105.341 37.161 + 27 19 LYS 56.382 108.743 35.505 + 28 14 ASN 57.822 111.611 37.547 + 29 11 THR 59.804 109.382 39.849 + 30 11 THR 62.903 111.025 41.279 + 31 4 ILE 66.204 109.242 40.680 + 32 20 PRO 68.231 107.368 41.802 + 33 11 THR 65.576 104.663 42.126 + 34 19 LYS 65.455 100.853 41.987 + 35 17 HIS 62.275 98.815 41.474 + 36 12 SER 61.700 95.126 40.751 + 37 13 GLN 58.911 92.695 39.878 + 38 6 VAL 58.829 88.952 39.192 + 39 3 PHE 57.427 87.661 35.908 + 40 12 SER 57.120 84.186 34.419 + 41 11 THR 56.934 82.270 31.154 + 42 9 ALA 53.898 82.384 28.872 + 43 15 GLU 54.390 78.840 27.508 + 44 16 ASP 55.146 75.362 28.902 + 45 14 ASN 58.804 74.371 28.643 + 46 13 GLN 59.739 77.922 27.550 + 47 12 SER 63.534 78.166 27.595 + 48 9 ALA 63.951 81.936 27.358 + 49 6 VAL 62.139 85.228 27.922 + 50 12 SER 62.654 88.418 25.924 + 51 4 ILE 62.916 91.644 27.933 + 52 17 HIS 61.747 94.530 25.775 + 53 6 VAL 62.427 97.786 27.640 + 54 5 LEU 59.887 100.550 27.051 + 55 13 GLN 59.557 104.267 27.811 + 56 10 GLY 56.140 105.914 27.545 + 57 15 GLU 52.596 106.292 28.892 + 58 18 ARG 50.698 104.104 26.420 + 59 19 LYS 49.063 100.785 27.334 + 60 18 ARG 50.090 99.192 24.051 + 61 9 ALA 53.798 98.353 24.178 + 62 9 ALA 54.100 99.174 20.457 + 63 16 ASP 52.947 102.766 21.053 + 64 14 ASN 55.817 103.387 23.444 + 65 19 LYS 59.449 104.221 22.875 + 66 12 SER 61.564 101.096 22.638 + 67 5 LEU 64.786 101.487 24.592 + 68 10 GLY 66.133 98.093 23.540 + 69 13 GLN 65.789 94.372 24.270 + 70 3 PHE 67.742 91.309 25.329 + 71 14 ASN 67.024 87.667 26.165 + 72 5 LEU 67.527 85.580 29.277 + 73 16 ASP 67.912 81.892 28.309 + 74 10 GLY 68.633 78.640 30.149 + 75 4 ILE 65.219 78.468 31.805 + 76 14 ASN 64.709 74.811 32.799 + 77 20 PRO 61.604 72.848 31.693 + 78 9 ALA 58.559 73.831 33.736 + 79 20 PRO 54.845 74.429 33.375 + 80 18 ARG 53.988 77.909 32.098 + 81 10 GLY 53.780 80.487 34.886 + 82 2 MET 56.066 78.613 37.248 + 83 20 PRO 59.512 80.084 36.498 + 84 13 GLN 60.474 83.192 38.501 + 85 4 ILE 62.178 85.798 36.347 + 86 15 GLU 62.950 88.805 38.495 + 87 6 VAL 63.241 91.976 36.432 + 88 11 THR 64.896 94.989 38.053 + 89 3 PHE 65.006 98.580 36.758 + 90 16 ASP 67.772 100.582 38.456 + 91 4 ILE 68.428 104.246 37.623 + 92 16 ASP 71.556 105.659 39.253 + 93 9 ALA 72.628 109.212 40.167 + 94 16 ASP 74.133 109.680 36.691 + 95 10 GLY 70.736 108.878 35.175 + 96 4 ILE 71.871 105.583 33.607 + 97 5 LEU 69.172 102.861 33.535 + 98 17 HIS 70.333 99.323 34.342 + 99 6 VAL 67.745 96.618 33.521 +100 12 SER 68.356 93.045 34.688 +101 9 ALA 66.487 89.727 34.408 +102 19 LYS 67.337 86.883 36.759 +103 16 ASP 66.054 83.311 36.798 +104 19 LYS 65.653 82.464 40.475 +105 14 ASN 65.977 78.690 39.896 +106 12 SER 69.249 78.787 37.964 +107 10 GLY 70.564 82.109 39.174 +108 19 LYS 71.393 83.115 35.600 +109 15 GLU 71.109 86.841 34.794 +110 13 GLN 71.256 89.058 31.719 +111 19 LYS 71.447 92.839 31.669 +112 4 ILE 71.045 95.833 29.391 +113 11 THR 72.361 99.286 30.198 +114 4 ILE 70.720 102.391 28.738 +115 19 LYS 72.532 105.760 28.658 +116 9 ALA 70.761 108.731 30.281 +117 12 SER 70.497 110.477 26.914 +118 12 SER 68.553 107.603 25.349 +119 10 GLY 64.788 107.549 25.064 +120 5 LEU 62.566 110.423 23.972 +121 14 ASN 63.621 114.078 23.854 +122 15 GLU 61.793 116.973 25.556 +123 16 ASP 59.259 117.673 22.803 +124 15 GLU 58.630 113.955 22.228 +125 4 ILE 57.935 113.625 25.954 +126 13 GLN 55.308 116.351 25.615 +127 19 LYS 53.827 114.630 22.560 +128 2 MET 53.714 111.291 24.450 +129 6 VAL 51.800 112.797 27.354 +130 18 ARG 49.461 114.490 24.850 +131 16 ASP 48.734 111.295 22.905 +132 9 ALA 48.278 109.211 26.051 +133 15 GLU 45.572 111.640 27.172 +134 9 ALA 44.081 111.795 23.698 +135 14 ASN 43.873 107.979 23.647 +136 9 ALA 42.887 107.271 27.245 +137 15 GLU 39.694 105.475 26.192 +138 9 ALA 41.244 103.458 23.359 +139 16 ASP 43.950 102.377 25.807 +140 18 ARG 41.353 101.334 28.371 +141 19 LYS 39.644 99.243 25.686 +142 3 PHE 42.994 97.686 24.727 +143 15 GLU 43.764 96.913 28.369 +144 15 GLU 40.447 95.152 28.966 +145 5 LEU 40.838 93.240 25.677 +146 6 VAL 44.201 91.869 26.829 +147 13 GLN 42.724 91.090 30.268 +148 11 THR 40.005 89.087 28.506 +149 18 ARG 42.401 87.372 26.095 +150 14 ASN 44.775 86.424 28.914 +151 13 GLN 41.905 85.082 31.067 +152 10 GLY 40.704 83.019 28.108 +153 16 ASP 44.237 81.707 27.505 +154 17 HIS 44.452 80.585 31.142 +155 5 LEU 41.059 78.912 30.816 +156 5 LEU 42.080 77.173 27.616 +157 17 HIS 45.452 76.042 29.023 +158 12 SER 44.036 74.972 32.406 +159 11 THR 41.048 73.125 31.003 +160 18 ARG 43.289 71.112 28.653 +161 19 LYS 45.520 70.075 31.578 +162 13 GLN 42.488 69.097 33.616 +163 6 VAL 40.986 67.001 30.787 +164 15 GLU 44.183 64.955 30.578 +165 15 GLU 44.394 64.590 34.348 +166 9 ALA 40.770 63.442 34.431 +167 10 GLY 41.146 60.838 31.692 +168 16 ASP 38.403 58.200 31.920 +169 19 LYS 36.905 60.009 34.894 +170 5 LEU 35.426 62.458 32.399 +171 20 PRO 32.190 61.187 30.732 +172 9 ALA 32.213 61.062 26.913 +173 16 ASP 29.305 63.515 26.447 +174 16 ASP 31.118 66.030 28.656 +175 19 LYS 34.505 65.648 26.989 +176 11 THR 32.932 66.140 23.572 +177 9 ALA 31.232 69.391 24.570 +178 4 ILE 34.303 70.613 26.441 +179 15 GLU 36.725 69.943 23.613 +180 12 SER 34.537 71.605 20.998 +181 9 ALA 34.327 74.647 23.281 +182 5 LEU 38.103 74.595 23.724 +183 11 THR 38.675 74.584 19.976 +184 9 ALA 36.192 77.441 19.593 +185 5 LEU 37.893 79.348 22.420 +186 15 GLU 41.346 78.912 20.898 +187 11 THR 40.060 80.306 17.599 +188 9 ALA 38.534 83.299 19.382 +189 5 LEU 41.794 84.044 21.196 +190 19 LYS 43.416 84.512 17.763 +191 10 GLY 41.125 87.459 17.008 +192 15 GLU 40.423 90.920 18.439 +193 16 ASP 36.739 90.503 19.277 +194 19 LYS 36.356 90.691 23.064 +195 9 ALA 32.712 89.676 23.045 +196 9 ALA 33.563 86.624 20.939 +197 4 ILE 36.319 85.561 23.364 +198 15 GLU 33.956 86.070 26.298 +199 9 ALA 31.272 84.068 24.461 +200 19 LYS 33.560 81.083 24.092 +201 2 MET 34.753 81.310 27.708 +202 13 GLN 31.082 81.343 28.705 +203 15 GLU 30.277 78.257 26.621 +204 5 LEU 33.256 76.495 28.207 +205 9 ALA 32.009 77.494 31.675 +206 13 GLN 28.566 76.123 30.803 +207 6 VAL 29.748 72.687 29.658 +208 12 SER 32.700 72.060 32.019 +209 13 GLN 30.744 71.543 35.272 +210 19 LYS 31.518 67.819 35.552 +211 5 LEU 35.191 68.393 34.674 +212 2 MET 35.424 71.106 37.323 +213 15 GLU 33.930 68.743 39.917 +214 4 ILE 36.492 66.054 39.066 +215 9 ALA 39.458 68.439 38.828 +216 13 GLN 38.436 69.996 42.145 +218 14 ASN 51.409 86.848 38.000 +219 18 ARG 52.535 88.441 34.691 +220 5 LEU 53.957 86.385 31.774 +221 5 LEU 56.663 87.085 29.164 +222 5 LEU 56.996 85.756 25.610 +223 11 THR 60.168 84.413 23.938 +224 10 GLY 61.287 86.364 20.727 + Nres: 224 + 1 21 D 66.057 124.061 49.388 66.057 124.061 49.388 + 2 6 VAL 65.777 121.306 46.779 66.053 121.635 47.396 + 3 5 LEU 65.714 123.947 44.045 66.613 125.697 43.189 + 4 5 LEU 65.434 121.192 41.436 65.925 121.288 40.864 + 5 5 LEU 64.778 117.442 41.198 63.279 116.967 42.649 + 6 16 ASP 66.110 114.854 38.743 68.068 114.870 39.056 + 7 6 VAL 62.982 113.037 37.571 61.936 114.015 37.881 + 8 11 THR 61.870 110.458 35.021 61.699 109.129 35.619 + 9 20 PRO 59.695 112.289 32.485 60.900 112.223 31.770 + 10 5 LEU 57.857 109.143 31.317 57.615 109.638 29.269 + 11 12 SER 57.121 105.673 32.685 55.891 105.493 32.963 + 12 5 LEU 59.700 102.881 32.202 61.523 103.917 32.343 + 13 10 GLY 58.770 99.204 31.989 58.770 99.204 31.989 + 14 4 ILE 58.655 96.082 29.850 59.286 94.641 30.947 + 15 15 GLU 56.418 94.330 27.399 55.999 93.755 24.737 + 16 11 THR 54.304 91.528 28.856 53.891 91.977 30.171 + 17 2 MET 52.016 88.922 27.234 50.806 86.755 27.746 + 18 10 GLY 49.294 90.540 25.151 49.294 90.540 25.151 + 19 10 GLY 51.631 93.257 23.870 51.631 93.257 23.870 + 20 6 VAL 50.920 95.521 26.827 50.112 95.238 28.019 + 21 2 MET 53.421 97.781 28.572 54.726 100.073 29.017 + 22 11 THR 53.949 96.882 32.198 53.800 95.571 32.802 + 23 11 THR 55.474 99.726 34.197 54.933 101.061 34.384 + 24 5 LEU 58.410 99.117 36.528 59.239 97.450 36.116 + 25 4 ILE 59.214 102.797 37.264 61.091 103.101 37.572 + 26 9 ALA 56.392 105.341 37.161 55.885 105.418 37.716 + 27 19 LYS 56.382 108.743 35.505 54.527 110.832 34.270 + 28 14 ASN 57.822 111.611 37.547 56.578 112.951 36.852 + 29 11 THR 59.804 109.382 39.849 59.763 107.927 39.994 + 30 11 THR 62.903 111.025 41.279 62.590 111.693 42.518 + 31 4 ILE 66.204 109.242 40.680 66.649 109.365 38.804 + 32 20 PRO 68.231 107.368 41.802 69.169 107.847 42.715 + 33 11 THR 65.576 104.663 42.126 64.287 104.906 41.488 + 34 19 LYS 65.455 100.853 41.987 67.495 98.524 42.930 + 35 17 HIS 62.275 98.815 41.474 60.813 101.121 41.814 + 36 12 SER 61.700 95.126 40.751 62.770 94.752 41.285 + 37 13 GLN 58.911 92.695 39.878 56.457 93.338 38.743 + 38 6 VAL 58.829 88.952 39.192 59.120 87.876 40.142 + 39 3 PHE 57.427 87.661 35.908 57.515 90.471 35.060 + 40 12 SER 57.120 84.186 34.419 56.543 83.173 34.923 + 41 11 THR 56.934 82.270 31.154 57.709 81.066 31.294 + 42 9 ALA 53.898 82.384 28.872 53.824 82.882 28.296 + 43 15 GLU 54.390 78.840 27.508 54.619 78.827 26.773 + 44 16 ASP 55.146 75.362 28.902 53.436 74.422 29.327 + 45 14 ASN 58.804 74.371 28.643 59.751 72.873 27.701 + 46 13 GLN 59.739 77.922 27.550 58.769 80.572 27.430 + 47 12 SER 63.534 78.166 27.595 64.122 77.801 26.535 + 48 9 ALA 63.951 81.936 27.358 64.425 82.079 26.767 + 49 6 VAL 62.139 85.228 27.922 61.914 85.331 29.383 + 50 12 SER 62.654 88.418 25.924 62.416 88.124 24.723 + 51 4 ILE 62.916 91.644 27.933 63.441 91.488 29.514 + 52 17 HIS 61.747 94.530 25.775 60.574 95.704 23.582 + 53 6 VAL 62.427 97.786 27.640 63.637 98.138 28.375 + 54 5 LEU 59.887 100.550 27.051 58.321 99.258 26.267 + 55 13 GLN 59.557 104.267 27.811 61.156 106.582 27.722 + 56 10 GLY 56.140 105.914 27.545 56.140 105.914 27.545 + 57 15 GLU 52.596 106.292 28.892 53.005 107.662 30.483 + 58 18 ARG 50.698 104.104 26.420 49.534 105.306 23.894 + 59 19 LYS 49.063 100.785 27.334 47.951 101.870 29.093 + 60 18 ARG 50.090 99.192 24.051 47.954 98.603 21.181 + 61 9 ALA 53.798 98.353 24.178 54.085 97.649 24.254 + 62 9 ALA 54.100 99.174 20.457 53.700 98.829 19.903 + 63 16 ASP 52.947 102.766 21.053 51.019 102.606 20.637 + 64 14 ASN 55.817 103.387 23.444 54.869 102.913 25.115 + 65 19 LYS 59.449 104.221 22.875 61.737 105.425 22.107 + 66 12 SER 61.564 101.096 22.638 61.890 100.127 21.913 + 67 5 LEU 64.786 101.487 24.592 64.454 102.774 26.208 + 68 10 GLY 66.133 98.093 23.540 66.133 98.093 23.540 + 69 13 GLN 65.789 94.372 24.270 64.258 93.099 22.243 + 70 3 PHE 67.742 91.309 25.329 67.932 91.922 28.248 + 71 14 ASN 67.024 87.667 26.165 66.593 87.094 24.316 + 72 5 LEU 67.527 85.580 29.277 67.379 85.394 31.338 + 73 16 ASP 67.912 81.892 28.309 69.559 81.459 27.216 + 74 10 GLY 68.633 78.640 30.149 68.633 78.640 30.149 + 75 4 ILE 65.219 78.468 31.805 63.953 79.900 31.677 + 76 14 ASN 64.709 74.811 32.799 66.218 74.406 34.009 + 77 20 PRO 61.604 72.848 31.693 62.626 71.882 31.575 + 78 9 ALA 58.559 73.831 33.736 58.803 74.370 34.218 + 79 20 PRO 54.845 74.429 33.375 54.826 73.637 34.527 + 80 18 ARG 53.988 77.909 32.098 50.799 79.496 31.081 + 81 10 GLY 53.780 80.487 34.886 53.780 80.487 34.886 + 82 2 MET 56.066 78.613 37.248 55.232 76.893 38.102 + 83 20 PRO 59.512 80.084 36.498 59.226 79.583 35.226 + 84 13 GLN 60.474 83.192 38.501 60.163 82.402 41.120 + 85 4 ILE 62.178 85.798 36.347 62.326 85.299 34.786 + 86 15 GLU 62.950 88.805 38.495 64.163 89.549 40.863 + 87 6 VAL 63.241 91.976 36.432 62.542 92.192 35.178 + 88 11 THR 64.896 94.989 38.053 65.797 94.789 39.181 + 89 3 PHE 65.006 98.580 36.758 63.142 98.611 34.397 + 90 16 ASP 67.772 100.582 38.456 69.433 100.436 39.526 + 91 4 ILE 68.428 104.246 37.623 67.016 105.176 36.706 + 92 16 ASP 71.556 105.659 39.253 73.038 105.354 37.970 + 93 9 ALA 72.628 109.212 40.167 73.163 109.377 40.681 + 94 16 ASP 74.133 109.680 36.691 76.021 109.136 36.893 + 95 10 GLY 70.736 108.878 35.175 70.736 108.878 35.175 + 96 4 ILE 71.871 105.583 33.607 73.740 105.286 33.397 + 97 5 LEU 69.172 102.861 33.535 67.183 102.298 33.007 + 98 17 HIS 70.333 99.323 34.342 72.644 100.389 35.311 + 99 6 VAL 67.745 96.618 33.521 66.587 96.761 32.625 +100 12 SER 68.356 93.045 34.688 68.741 92.980 35.899 +101 9 ALA 66.487 89.727 34.408 66.222 89.546 33.716 +102 19 LYS 67.337 86.883 36.759 68.924 87.171 39.356 +103 16 ASP 66.054 83.311 36.798 65.906 81.478 36.038 +104 19 LYS 65.653 82.464 40.475 63.880 84.522 42.153 +105 14 ASN 65.977 78.690 39.896 65.801 76.975 38.877 +106 12 SER 69.249 78.787 37.964 69.028 79.050 36.752 +107 10 GLY 70.564 82.109 39.174 70.564 82.109 39.174 +108 19 LYS 71.393 83.115 35.600 71.808 80.789 33.453 +109 15 GLU 71.109 86.841 34.794 71.672 89.072 36.389 +110 13 GLN 71.256 89.058 31.719 72.088 87.961 30.025 +111 19 LYS 71.447 92.839 31.669 73.061 93.759 34.054 +112 4 ILE 71.045 95.833 29.391 69.750 96.294 28.050 +113 11 THR 72.361 99.286 30.198 73.579 99.440 30.941 +114 4 ILE 70.720 102.391 28.738 68.922 101.947 28.329 +115 19 LYS 72.532 105.760 28.658 74.070 106.225 26.204 +116 9 ALA 70.761 108.731 30.281 71.076 109.173 30.809 +117 12 SER 70.497 110.477 26.914 71.612 110.481 26.313 +118 12 SER 68.553 107.603 25.349 69.236 106.545 25.415 +119 10 GLY 64.788 107.549 25.064 64.788 107.549 25.064 +120 5 LEU 62.566 110.423 23.972 60.643 109.670 23.514 +121 14 ASN 63.621 114.078 23.854 63.374 114.781 21.994 +122 15 GLU 61.793 116.973 25.556 62.102 117.642 25.726 +123 16 ASP 59.259 117.673 22.803 59.809 119.186 21.657 +124 15 GLU 58.630 113.955 22.228 60.726 112.807 20.820 +125 4 ILE 57.935 113.625 25.954 59.277 113.796 27.318 +126 13 GLN 55.308 116.351 25.615 55.453 117.069 25.423 +127 19 LYS 53.827 114.630 22.560 53.816 113.083 19.955 +128 2 MET 53.714 111.291 24.450 54.433 109.294 24.988 +129 6 VAL 51.800 112.797 27.354 52.181 113.594 28.517 +130 18 ARG 49.461 114.490 24.850 51.528 117.107 22.987 +131 16 ASP 48.734 111.295 22.905 49.781 111.223 21.232 +132 9 ALA 48.278 109.211 26.051 48.769 109.158 26.632 +133 15 GLU 45.572 111.640 27.172 45.706 112.349 27.396 +134 9 ALA 44.081 111.795 23.698 44.466 112.001 23.075 +135 14 ASN 43.873 107.979 23.647 44.951 107.879 21.995 +136 9 ALA 42.887 107.271 27.245 42.704 107.779 27.776 +137 15 GLU 39.694 105.475 26.192 39.079 105.805 25.876 +138 9 ALA 41.244 103.458 23.359 41.601 103.760 22.756 +139 16 ASP 43.950 102.377 25.807 45.640 103.382 25.649 +140 18 ARG 41.353 101.334 28.371 38.911 102.338 31.201 +141 19 LYS 39.644 99.243 25.686 37.145 100.073 24.795 +142 3 PHE 42.994 97.686 24.727 45.843 97.048 24.142 +143 15 GLU 43.764 96.913 28.369 43.839 97.415 28.938 +144 15 GLU 40.447 95.152 28.966 37.958 96.403 28.470 +145 5 LEU 40.838 93.240 25.677 40.993 93.087 23.594 +146 6 VAL 44.201 91.869 26.829 45.557 92.410 26.746 +147 13 GLN 42.724 91.090 30.268 42.056 91.516 32.619 +148 11 THR 40.005 89.087 28.506 38.781 89.514 27.843 +149 18 ARG 42.401 87.372 26.095 42.822 87.725 25.571 +150 14 ASN 44.775 86.424 28.914 46.306 87.714 28.910 +151 13 GLN 41.905 85.082 31.067 40.444 87.065 32.434 +152 10 GLY 40.704 83.019 28.108 40.704 83.019 28.108 +153 16 ASP 44.237 81.707 27.505 46.209 81.774 27.283 +154 17 HIS 44.452 80.585 31.142 44.014 80.424 33.805 +155 5 LEU 41.059 78.912 30.816 39.032 79.425 31.074 +156 5 LEU 42.080 77.173 27.616 42.708 77.203 25.609 +157 17 HIS 45.452 76.042 29.023 48.109 76.101 29.717 +158 12 SER 44.036 74.972 32.406 43.902 75.832 33.320 +159 11 THR 41.048 73.125 31.003 39.767 73.583 30.471 +160 18 ARG 43.289 71.112 28.653 43.897 72.836 25.002 +161 19 LYS 45.520 70.075 31.578 45.899 70.546 32.045 +162 13 GLN 42.488 69.097 33.616 41.540 71.380 34.881 +163 6 VAL 40.986 67.001 30.787 40.437 67.307 29.463 +164 15 GLU 44.183 64.955 30.578 44.874 65.243 30.426 +165 15 GLU 44.394 64.590 34.348 44.533 65.154 34.838 +166 9 ALA 40.770 63.442 34.431 40.165 63.868 34.254 +167 10 GLY 41.146 60.838 31.692 41.146 60.838 31.692 +168 16 ASP 38.403 58.200 31.920 39.252 56.514 31.334 +169 19 LYS 36.905 60.009 34.894 38.832 60.514 37.419 +170 5 LEU 35.426 62.458 32.399 35.620 64.353 31.515 +171 20 PRO 32.190 61.187 30.732 31.692 61.802 31.888 +172 9 ALA 32.213 61.062 26.913 32.045 60.460 26.486 +173 16 ASP 29.305 63.515 26.447 27.596 62.512 26.693 +174 16 ASP 31.118 66.030 28.656 30.407 65.814 30.479 +175 19 LYS 34.505 65.648 26.989 37.024 64.268 26.244 +176 11 THR 32.932 66.140 23.572 32.115 65.285 22.738 +177 9 ALA 31.232 69.391 24.570 30.685 69.448 25.095 +178 4 ILE 34.303 70.613 26.441 34.824 69.988 28.176 +179 15 GLU 36.725 69.943 23.613 38.233 67.626 23.777 +180 12 SER 34.537 71.605 20.998 33.506 70.987 20.593 +181 9 ALA 34.327 74.647 23.281 33.986 74.645 23.955 +182 5 LEU 38.103 74.595 23.724 38.873 73.451 25.325 +183 11 THR 38.675 74.584 19.976 38.573 73.600 18.927 +184 9 ALA 36.192 77.441 19.593 35.455 77.410 19.784 +185 5 LEU 37.893 79.348 22.420 38.343 79.677 24.424 +186 15 GLU 41.346 78.912 20.898 43.404 77.141 20.502 +187 11 THR 40.060 80.306 17.599 39.204 79.767 16.558 +188 9 ALA 38.534 83.299 19.382 38.011 83.255 19.930 +189 5 LEU 41.794 84.044 21.196 42.093 82.986 22.986 +190 19 LYS 43.416 84.512 17.763 44.298 81.849 16.768 +191 10 GLY 41.125 87.459 17.008 41.125 87.459 17.008 +192 15 GLU 40.423 90.920 18.439 42.452 91.782 17.945 +193 16 ASP 36.739 90.503 19.277 34.856 90.187 18.722 +194 19 LYS 36.356 90.691 23.064 36.139 92.434 25.694 +195 9 ALA 32.712 89.676 23.045 32.141 90.042 22.694 +196 9 ALA 33.563 86.624 20.939 33.865 86.636 20.241 +197 4 ILE 36.319 85.561 23.364 38.046 86.414 23.467 +198 15 GLU 33.956 86.070 26.298 33.684 88.713 27.193 +199 9 ALA 31.272 84.068 24.461 31.023 84.207 23.761 +200 19 LYS 33.560 81.083 24.092 33.267 80.990 21.556 +201 2 MET 34.753 81.310 27.708 36.431 83.004 28.538 +202 13 GLN 31.082 81.343 28.705 28.732 82.792 28.473 +203 15 GLU 30.277 78.257 26.621 30.384 77.067 24.112 +204 5 LEU 33.256 76.495 28.207 35.314 76.176 28.344 +205 9 ALA 32.009 77.494 31.675 31.947 78.207 31.950 +206 13 GLN 28.566 76.123 30.803 27.067 78.076 29.470 +207 6 VAL 29.748 72.687 29.658 29.938 72.719 28.218 +208 12 SER 32.700 72.060 32.019 33.685 72.753 31.579 +209 13 GLN 30.744 71.543 35.272 28.226 72.174 36.321 +210 19 LYS 31.518 67.819 35.552 31.308 65.296 36.097 +211 5 LEU 35.191 68.393 34.674 36.719 68.907 33.447 +212 2 MET 35.424 71.106 37.323 35.761 72.738 36.324 +213 15 GLU 33.930 68.743 39.917 32.394 66.602 40.072 +214 4 ILE 36.492 66.054 39.066 36.294 64.856 37.605 +215 9 ALA 39.458 68.439 38.828 39.523 69.005 38.325 +216 13 GLN 38.436 69.996 42.145 36.974 70.339 43.991 +217 21 D 41.168 74.987 42.767 41.168 74.987 42.767 +218 14 ASN 51.409 86.848 38.000 50.769 85.400 39.238 +219 18 ARG 52.535 88.441 34.691 50.462 91.046 33.548 +220 5 LEU 53.957 86.385 31.774 52.603 84.836 31.943 +221 5 LEU 56.663 87.085 29.164 58.088 88.246 30.227 +222 5 LEU 56.996 85.756 25.610 55.366 86.449 24.493 +223 11 THR 60.168 84.413 23.938 60.293 82.934 24.009 +224 10 GLY 61.287 86.364 20.727 61.287 86.364 20.727 +VAL 2 0.43262 -0.85156 -0.29610 +LEU 3 -0.84087 0.35436 0.40911 +LEU 4 -0.82892 0.10050 0.55027 +LEU 5 -0.98701 -0.12963 0.09494 +ASP 6 -0.89213 -0.39864 0.21259 +VAL 7 -0.87582 -0.09743 0.47270 +THR 8 -0.85155 -0.16458 0.49777 +PRO 9 -0.03297 -0.26647 0.96328 +LEU 10 -0.95364 -0.20447 0.22083 +SER 11 -0.95896 -0.10424 0.26369 +LEU 12 -0.95611 -0.27143 0.11034 +GLY 13 0.00000 0.00000 0.00000 +ILE 14 -0.74834 0.03584 0.66234 +GLU 15 -0.88719 0.40697 0.21741 +THR 16 -0.86753 -0.08003 0.49090 +MET 17 -0.81605 0.39167 0.42504 +GLY 18 0.00000 0.00000 0.00000 +GLY 19 0.00000 0.00000 0.00000 +VAL 20 -0.80200 0.29000 0.52219 +MET 21 -0.80187 0.55870 0.21177 +THR 22 -0.99068 0.06145 0.12157 +THR 23 -0.97649 0.14382 0.16058 +LEU 24 -0.85636 -0.29654 0.42275 +ILE 25 -0.98972 -0.13705 0.04083 +ALA 26 -0.88343 0.17814 0.43337 +LYS 27 -0.68612 0.50759 0.52114 +ASN 28 -0.76866 -0.59278 0.24036 +THR 29 -0.96327 0.12939 0.23531 +THR 30 -0.84605 -0.11382 0.52081 +ILE 31 -0.97242 0.03885 -0.22996 +PRO 32 -0.81256 -0.12014 0.57036 +THR 33 -0.79306 0.18190 0.58135 +LYS 34 -0.93151 0.28707 0.22334 +HIS 35 -0.90487 -0.42546 0.01414 +SER 36 -0.91358 -0.24096 0.32758 +GLN 37 -0.91948 0.24991 0.30349 +VAL 38 -0.98416 0.12504 0.12570 +PHE 39 -0.85010 -0.46496 0.24728 +SER 40 -0.84611 0.36618 0.38730 +THR 41 -0.86317 -0.11444 0.49178 +ALA 42 -0.66217 0.13725 0.73667 +GLU 43 -0.92191 0.06434 0.38202 +ASP 44 -0.96342 -0.22665 0.14302 +ASN 45 -0.79958 0.16763 0.57669 +GLN 46 -0.91329 0.31930 0.25290 +SER 47 -0.48042 0.16490 0.86140 +ALA 48 -0.85841 0.02785 0.51220 +VAL 49 -0.83364 -0.11317 0.54059 +SER 50 -0.94159 -0.25504 0.21992 +ILE 51 -0.98609 -0.16308 -0.03220 +HIS 52 -0.86621 0.49887 0.02838 +VAL 53 -0.98693 0.08484 0.13701 +LEU 54 -0.95678 -0.25987 0.13052 +GLN 55 -0.88743 0.34500 0.30569 +GLY 56 0.00000 0.00000 0.00000 +GLU 57 -0.85336 -0.51982 0.03939 +ARG 58 -0.94221 0.07035 -0.32755 +LYS 59 -0.68806 -0.68656 0.23497 +ARG 60 -0.99966 0.01809 0.01858 +ALA 61 -0.59140 0.21875 0.77614 +ALA 62 -0.67712 0.13085 0.72415 +ASP 63 -0.76572 -0.48835 0.41857 +ASN 64 -0.95302 -0.27977 0.11610 +LYS 65 -0.74198 0.65485 -0.14362 +SER 66 -0.86283 0.40303 0.30512 +LEU 67 -0.83891 -0.33735 0.42712 +GLY 68 0.00000 0.00000 0.00000 +GLN 69 -0.73147 0.12391 0.67052 +PHE 70 -0.18518 0.07834 0.97958 +ASN 71 -0.94310 -0.28543 0.17056 +LEU 72 -0.89391 0.41946 0.15804 +ASP 73 -0.46492 0.26955 0.84333 +GLY 74 0.00000 0.00000 0.00000 +ILE 75 -0.97694 -0.07093 0.20141 +ASN 76 -0.96483 -0.25008 0.08099 +PRO 77 -0.52349 -0.61515 0.58954 +ALA 78 -0.79382 0.00155 0.60815 +PRO 79 -0.58033 -0.56637 0.58518 +ARG 80 -0.48897 0.48890 0.72242 +GLY 81 0.00000 0.00000 0.00000 +MET 82 -0.94903 -0.21333 0.23202 +PRO 83 -0.63775 -0.56940 0.51871 +GLN 84 -0.91798 -0.33343 0.21479 +ILE 85 -0.97025 -0.24139 0.01854 +GLU 86 -0.89160 0.35305 0.28354 +VAL 87 -0.98247 0.05633 0.17770 +THR 88 -0.98275 0.06500 0.17312 +PHE 89 -0.93202 -0.32411 -0.16212 +ASP 90 -0.88296 0.43723 0.17092 +ILE 91 -0.98222 -0.11118 0.15128 +ASP 92 -0.45999 0.10517 0.88167 +ALA 93 -0.61894 0.17603 0.76546 +ASP 94 -0.76205 -0.41763 0.49484 +GLY 95 0.00000 0.00000 0.00000 +ILE 96 -0.96670 -0.06353 0.24789 +LEU 97 -0.88863 0.44574 0.10793 +HIS 98 -0.82076 -0.57003 0.03765 +VAL 99 -0.98595 0.10980 0.12587 +SER 100 -0.74323 0.11612 0.65888 +ALA 101 -0.90337 -0.01151 0.42871 +LYS 102 -0.97290 0.17569 0.15033 +ASP 103 -0.85621 0.46169 0.23183 +LYS 104 -0.86653 -0.23103 0.44244 +ASN 105 -0.56833 0.71610 0.40522 +SER 106 -0.40788 0.10331 0.90717 +GLY 107 0.00000 0.00000 0.00000 +LYS 108 -0.98755 -0.06522 0.14315 +GLU 109 -0.86952 0.35067 0.34779 +GLN 110 -0.91517 -0.06852 -0.39720 +LYS 111 -0.94976 0.01567 0.31259 +ILE 112 -0.89921 0.29346 0.32450 +THR 113 -0.99438 0.01538 0.10471 +ILE 114 -0.97340 -0.20070 0.11052 +LYS 115 -0.84449 -0.04095 0.53400 +ALA 116 -0.66627 0.12544 0.73508 +SER 117 -0.44859 0.07155 0.89087 +SER 118 -0.91530 -0.11150 0.38703 +GLY 119 0.00000 0.00000 0.00000 +LEU 120 -0.98844 -0.14774 0.03397 +ASN 121 -0.45878 0.13662 0.87798 +GLU 122 -0.64379 0.20136 0.73824 +ASP 123 -0.77891 -0.22858 0.58399 +GLU 124 -0.66399 -0.17538 0.72688 +ILE 125 -0.72853 0.05548 0.68276 +GLN 126 -0.62008 0.18979 0.76124 +LYS 127 -0.64061 0.66381 0.38597 +MET 128 -0.90135 0.39020 0.18791 +VAL 129 -0.79587 0.18243 0.57733 +ARG 130 -0.53121 -0.09313 0.84211 +ASP 131 -0.80703 -0.26278 0.52882 +ALA 132 -0.60836 0.22463 0.76121 +GLU 133 -0.62226 0.17806 0.76229 +ALA 134 -0.59970 0.19689 0.77562 +ASN 135 -0.75052 -0.57932 0.31798 +ALA 136 -0.65725 0.20378 0.72560 +GLU 137 -0.62427 0.22503 0.74810 +ALA 138 -0.59477 0.20289 0.77787 +ASP 139 -0.85500 -0.25627 0.45089 +ARG 140 -0.86127 0.34234 0.37553 +LYS 141 -0.91962 -0.25693 0.29712 +PHE 142 -0.66240 0.71822 0.21303 +GLU 143 -0.64045 0.22401 0.73460 +GLU 144 -0.49354 0.26407 0.82866 +LEU 145 -0.78785 0.48566 0.37870 +VAL 146 -0.81723 0.12952 0.56157 +GLN 147 -0.87517 0.42065 0.23902 +THR 148 -0.75895 0.19294 0.62191 +ARG 149 -0.61766 0.20527 0.75919 +ASN 150 -0.80309 -0.33687 0.49149 +GLN 151 -0.71069 -0.12900 0.69158 +GLY 152 0.00000 0.00000 0.00000 +ASP 153 -0.69829 0.61067 0.37346 +HIS 154 -0.60858 0.73241 0.30529 +LEU 155 -0.87572 0.18566 0.44570 +LEU 156 -0.71080 0.54170 0.44868 +HIS 157 -0.79715 0.54292 0.26418 +SER 158 -0.75110 -0.01840 0.65993 +THR 159 -0.80846 0.15344 0.56820 +ARG 160 -0.80267 -0.20861 0.55875 +LYS 161 -0.58262 0.25440 0.77191 +GLN 162 -0.69898 -0.23800 0.67438 +VAL 163 -0.76424 0.22755 0.60346 +GLU 164 -0.54375 0.26695 0.79566 +GLU 165 -0.68103 0.13846 0.71905 +ALA 166 -0.65335 0.19585 0.73128 +GLY 167 0.00000 0.00000 0.00000 +ASP 168 -0.75909 -0.38618 0.52407 +LYS 169 -0.75939 -0.14081 0.63521 +LEU 170 -0.92615 0.37665 -0.01935 +PRO 171 -0.60198 -0.61573 0.50842 +ALA 172 -0.64015 0.21417 0.73779 +ASP 173 -0.69051 -0.25229 0.67790 +ASP 174 -0.75507 -0.28624 0.58987 +LYS 175 -0.78342 0.51222 0.35197 +THR 176 -0.78802 0.18684 0.58661 +ALA 177 -0.56701 0.24207 0.78734 +ILE 178 -0.74672 0.07839 0.66051 +GLU 179 -0.86014 -0.18412 0.47566 +SER 180 -0.70384 -0.04300 0.70905 +ALA 181 -0.63944 0.15083 0.75390 +LEU 182 -0.82766 -0.16327 0.53696 +THR 183 -0.77979 0.22476 0.58431 +ALA 184 -0.59804 0.21766 0.77134 +LEU 185 -0.79698 0.47085 0.37831 +GLU 186 -0.83250 0.31786 0.45377 +THR 187 -0.76832 0.20535 0.60623 +ALA 188 -0.59560 0.21624 0.77363 +LEU 189 -0.82877 -0.24275 0.50419 +LYS 190 -0.79924 -0.34222 0.49406 +GLY 191 0.00000 0.00000 0.00000 +GLU 192 -0.81825 -0.56524 0.10474 +ASP 193 -0.90619 0.42237 0.02063 +LYS 194 -0.69716 0.52720 0.48582 +ALA 195 -0.63059 0.20972 0.74724 +ALA 196 -0.63632 0.19792 0.74560 +ILE 197 -0.71777 0.07068 0.69268 +GLU 198 -0.71432 -0.10371 0.69209 +ALA 199 -0.60145 0.22621 0.76622 +LYS 200 -0.75114 -0.63684 0.17384 +MET 201 -0.76426 0.00722 0.64486 +GLN 202 -0.72654 0.41506 0.54759 +GLU 203 -0.68703 0.48868 0.53776 +LEU 204 -0.82952 0.40076 0.38897 +ALA 205 -0.66201 0.17782 0.72809 +GLN 206 -0.74647 -0.20772 0.63217 +VAL 207 -0.65841 -0.12624 0.74200 +SER 208 -0.80525 -0.30587 0.50795 +GLN 209 -0.83188 0.25177 0.49456 +LYS 210 -0.87883 0.47159 -0.07250 +LEU 211 -0.77839 0.49899 0.38096 +MET 212 -0.84494 -0.48312 0.22950 +GLU 213 -0.43084 0.65649 0.61919 +ILE 214 -0.72430 0.08074 0.68474 +ALA 215 -0.61212 0.19756 0.76569 +GLN 216 -0.84575 0.50212 -0.18052 +D 217 0.00000 0.00000 0.00000 +ASN 218 -0.03093 -0.97884 0.20229 +ARG 219 -0.81533 0.02652 -0.57839 +LEU 220 -0.94582 -0.30543 0.11018 +LEU 221 -0.97412 -0.20249 0.10043 +LEU 222 -0.94423 -0.11954 0.30683 +THR 223 -0.84300 -0.06690 0.53373 +GLY 224 0.00000 0.00000 0.00000 + symetr 1 +nsup=223 nstart_sup= 2 + ITEL + 1 21 0 + 2 6 1 + 3 5 1 + 4 5 1 + 5 5 1 + 6 16 1 + 7 6 1 + 8 11 2 + 9 20 1 + 10 5 1 + 11 12 1 + 12 5 1 + 13 10 1 + 14 4 1 + 15 15 1 + 16 11 1 + 17 2 1 + 18 10 1 + 19 10 1 + 20 6 1 + 21 2 1 + 22 11 1 + 23 11 1 + 24 5 1 + 25 4 1 + 26 9 1 + 27 19 1 + 28 14 1 + 29 11 1 + 30 11 1 + 31 4 2 + 32 20 1 + 33 11 1 + 34 19 1 + 35 17 1 + 36 12 1 + 37 13 1 + 38 6 1 + 39 3 1 + 40 12 1 + 41 11 1 + 42 9 1 + 43 15 1 + 44 16 1 + 45 14 1 + 46 13 1 + 47 12 1 + 48 9 1 + 49 6 1 + 50 12 1 + 51 4 1 + 52 17 1 + 53 6 1 + 54 5 1 + 55 13 1 + 56 10 1 + 57 15 1 + 58 18 1 + 59 19 1 + 60 18 1 + 61 9 1 + 62 9 1 + 63 16 1 + 64 14 1 + 65 19 1 + 66 12 1 + 67 5 1 + 68 10 1 + 69 13 1 + 70 3 1 + 71 14 1 + 72 5 1 + 73 16 1 + 74 10 1 + 75 4 1 + 76 14 2 + 77 20 1 + 78 9 2 + 79 20 1 + 80 18 1 + 81 10 1 + 82 2 2 + 83 20 1 + 84 13 1 + 85 4 1 + 86 15 1 + 87 6 1 + 88 11 1 + 89 3 1 + 90 16 1 + 91 4 1 + 92 16 1 + 93 9 1 + 94 16 1 + 95 10 1 + 96 4 1 + 97 5 1 + 98 17 1 + 99 6 1 + 100 12 1 + 101 9 1 + 102 19 1 + 103 16 1 + 104 19 1 + 105 14 1 + 106 12 1 + 107 10 1 + 108 19 1 + 109 15 1 + 110 13 1 + 111 19 1 + 112 4 1 + 113 11 1 + 114 4 1 + 115 19 1 + 116 9 1 + 117 12 1 + 118 12 1 + 119 10 1 + 120 5 1 + 121 14 1 + 122 15 1 + 123 16 1 + 124 15 1 + 125 4 1 + 126 13 1 + 127 19 1 + 128 2 1 + 129 6 1 + 130 18 1 + 131 16 1 + 132 9 1 + 133 15 1 + 134 9 1 + 135 14 1 + 136 9 1 + 137 15 1 + 138 9 1 + 139 16 1 + 140 18 1 + 141 19 1 + 142 3 1 + 143 15 1 + 144 15 1 + 145 5 1 + 146 6 1 + 147 13 1 + 148 11 1 + 149 18 1 + 150 14 1 + 151 13 1 + 152 10 1 + 153 16 1 + 154 17 1 + 155 5 1 + 156 5 1 + 157 17 1 + 158 12 1 + 159 11 1 + 160 18 1 + 161 19 1 + 162 13 1 + 163 6 1 + 164 15 1 + 165 15 1 + 166 9 1 + 167 10 1 + 168 16 1 + 169 19 1 + 170 5 2 + 171 20 1 + 172 9 1 + 173 16 1 + 174 16 1 + 175 19 1 + 176 11 1 + 177 9 1 + 178 4 1 + 179 15 1 + 180 12 1 + 181 9 1 + 182 5 1 + 183 11 1 + 184 9 1 + 185 5 1 + 186 15 1 + 187 11 1 + 188 9 1 + 189 5 1 + 190 19 1 + 191 10 1 + 192 15 1 + 193 16 1 + 194 19 1 + 195 9 1 + 196 9 1 + 197 4 1 + 198 15 1 + 199 9 1 + 200 19 1 + 201 2 1 + 202 13 1 + 203 15 1 + 204 5 1 + 205 9 1 + 206 13 1 + 207 6 1 + 208 12 1 + 209 13 1 + 210 19 1 + 211 5 1 + 212 2 1 + 213 15 1 + 214 4 1 + 215 9 1 + 216 13 0 + 217 21 0 + 218 14 1 + 219 18 1 + 220 5 1 + 221 5 1 + 222 5 1 + 223 11 1 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +VAL 2 -180.0 180.0 +LEU 3 -180.0 180.0 +LEU 4 -180.0 180.0 +LEU 5 -180.0 180.0 +ASP 6 -180.0 180.0 +VAL 7 -180.0 180.0 +THR 8 -180.0 180.0 +PRO 9 -180.0 180.0 +LEU 10 -180.0 180.0 +SER 11 -180.0 180.0 +LEU 12 -180.0 180.0 +GLY 13 -180.0 180.0 +ILE 14 -180.0 180.0 +GLU 15 -180.0 180.0 +THR 16 -180.0 180.0 +MET 17 -180.0 180.0 +GLY 18 -180.0 180.0 +GLY 19 -180.0 180.0 +VAL 20 -180.0 180.0 +MET 21 -180.0 180.0 +THR 22 -180.0 180.0 +THR 23 -180.0 180.0 +LEU 24 -180.0 180.0 +ILE 25 -180.0 180.0 +ALA 26 -180.0 180.0 +LYS 27 -180.0 180.0 +ASN 28 -180.0 180.0 +THR 29 -180.0 180.0 +THR 30 -180.0 180.0 +ILE 31 -180.0 180.0 +PRO 32 -180.0 180.0 +THR 33 -180.0 180.0 +LYS 34 -180.0 180.0 +HIS 35 -180.0 180.0 +SER 36 -180.0 180.0 +GLN 37 -180.0 180.0 +VAL 38 -180.0 180.0 +PHE 39 -180.0 180.0 +SER 40 -180.0 180.0 +THR 41 -180.0 180.0 +ALA 42 -180.0 180.0 +GLU 43 -180.0 180.0 +ASP 44 -180.0 180.0 +ASN 45 -180.0 180.0 +GLN 46 -180.0 180.0 +SER 47 -180.0 180.0 +ALA 48 -180.0 180.0 +VAL 49 -180.0 180.0 +SER 50 -180.0 180.0 +ILE 51 -180.0 180.0 +HIS 52 -180.0 180.0 +VAL 53 -180.0 180.0 +LEU 54 -180.0 180.0 +GLN 55 -180.0 180.0 +GLY 56 -180.0 180.0 +GLU 57 -180.0 180.0 +ARG 58 -180.0 180.0 +LYS 59 -180.0 180.0 +ARG 60 -180.0 180.0 +ALA 61 -180.0 180.0 +ALA 62 -180.0 180.0 +ASP 63 -180.0 180.0 +ASN 64 -180.0 180.0 +LYS 65 -180.0 180.0 +SER 66 -180.0 180.0 +LEU 67 -180.0 180.0 +GLY 68 -180.0 180.0 +GLN 69 -180.0 180.0 +PHE 70 -180.0 180.0 +ASN 71 -180.0 180.0 +LEU 72 -180.0 180.0 +ASP 73 -180.0 180.0 +GLY 74 -180.0 180.0 +ILE 75 -180.0 180.0 +ASN 76 -180.0 180.0 +PRO 77 -180.0 180.0 +ALA 78 -180.0 180.0 +PRO 79 -180.0 180.0 +ARG 80 -180.0 180.0 +GLY 81 -180.0 180.0 +MET 82 -180.0 180.0 +PRO 83 -180.0 180.0 +GLN 84 -180.0 180.0 +ILE 85 -180.0 180.0 +GLU 86 -180.0 180.0 +VAL 87 -180.0 180.0 +THR 88 -180.0 180.0 +PHE 89 -180.0 180.0 +ASP 90 -180.0 180.0 +ILE 91 -180.0 180.0 +ASP 92 -180.0 180.0 +ALA 93 -180.0 180.0 +ASP 94 -180.0 180.0 +GLY 95 -180.0 180.0 +ILE 96 -180.0 180.0 +LEU 97 -180.0 180.0 +HIS 98 -180.0 180.0 +VAL 99 -180.0 180.0 +SER 100 -180.0 180.0 +ALA 101 -180.0 180.0 +LYS 102 -180.0 180.0 +ASP 103 -180.0 180.0 +LYS 104 -180.0 180.0 +ASN 105 -180.0 180.0 +SER 106 -180.0 180.0 +GLY 107 -180.0 180.0 +LYS 108 -180.0 180.0 +GLU 109 -180.0 180.0 +GLN 110 -180.0 180.0 +LYS 111 -180.0 180.0 +ILE 112 -180.0 180.0 +THR 113 -180.0 180.0 +ILE 114 -180.0 180.0 +LYS 115 -180.0 180.0 +ALA 116 -180.0 180.0 +SER 117 -180.0 180.0 +SER 118 -180.0 180.0 +GLY 119 -180.0 180.0 +LEU 120 -180.0 180.0 +ASN 121 -180.0 180.0 +GLU 122 -180.0 180.0 +ASP 123 -180.0 180.0 +GLU 124 -180.0 180.0 +ILE 125 -180.0 180.0 +GLN 126 -180.0 180.0 +LYS 127 -180.0 180.0 +MET 128 -180.0 180.0 +VAL 129 -180.0 180.0 +ARG 130 -180.0 180.0 +ASP 131 -180.0 180.0 +ALA 132 -180.0 180.0 +GLU 133 -180.0 180.0 +ALA 134 -180.0 180.0 +ASN 135 -180.0 180.0 +ALA 136 -180.0 180.0 +GLU 137 -180.0 180.0 +ALA 138 -180.0 180.0 +ASP 139 -180.0 180.0 +ARG 140 -180.0 180.0 +LYS 141 -180.0 180.0 +PHE 142 -180.0 180.0 +GLU 143 -180.0 180.0 +GLU 144 -180.0 180.0 +LEU 145 -180.0 180.0 +VAL 146 -180.0 180.0 +GLN 147 -180.0 180.0 +THR 148 -180.0 180.0 +ARG 149 -180.0 180.0 +ASN 150 -180.0 180.0 +GLN 151 -180.0 180.0 +GLY 152 -180.0 180.0 +ASP 153 -180.0 180.0 +HIS 154 -180.0 180.0 +LEU 155 -180.0 180.0 +LEU 156 -180.0 180.0 +HIS 157 -180.0 180.0 +SER 158 -180.0 180.0 +THR 159 -180.0 180.0 +ARG 160 -180.0 180.0 +LYS 161 -180.0 180.0 +GLN 162 -180.0 180.0 +VAL 163 -180.0 180.0 +GLU 164 -180.0 180.0 +GLU 165 -180.0 180.0 +ALA 166 -180.0 180.0 +GLY 167 -180.0 180.0 +ASP 168 -180.0 180.0 +LYS 169 -180.0 180.0 +LEU 170 -180.0 180.0 +PRO 171 -180.0 180.0 +ALA 172 -180.0 180.0 +ASP 173 -180.0 180.0 +ASP 174 -180.0 180.0 +LYS 175 -180.0 180.0 +THR 176 -180.0 180.0 +ALA 177 -180.0 180.0 +ILE 178 -180.0 180.0 +GLU 179 -180.0 180.0 +SER 180 -180.0 180.0 +ALA 181 -180.0 180.0 +LEU 182 -180.0 180.0 +THR 183 -180.0 180.0 +ALA 184 -180.0 180.0 +LEU 185 -180.0 180.0 +GLU 186 -180.0 180.0 +THR 187 -180.0 180.0 +ALA 188 -180.0 180.0 +LEU 189 -180.0 180.0 +LYS 190 -180.0 180.0 +GLY 191 -180.0 180.0 +GLU 192 -180.0 180.0 +ASP 193 -180.0 180.0 +LYS 194 -180.0 180.0 +ALA 195 -180.0 180.0 +ALA 196 -180.0 180.0 +ILE 197 -180.0 180.0 +GLU 198 -180.0 180.0 +ALA 199 -180.0 180.0 +LYS 200 -180.0 180.0 +MET 201 -180.0 180.0 +GLN 202 -180.0 180.0 +GLU 203 -180.0 180.0 +LEU 204 -180.0 180.0 +ALA 205 -180.0 180.0 +GLN 206 -180.0 180.0 +VAL 207 -180.0 180.0 +SER 208 -180.0 180.0 +GLN 209 -180.0 180.0 +LYS 210 -180.0 180.0 +LEU 211 -180.0 180.0 +MET 212 -180.0 180.0 +GLU 213 -180.0 180.0 +ILE 214 -180.0 180.0 +ALA 215 -180.0 180.0 +GLN 216 -180.0 180.0 +D 217 -180.0 180.0 +ASN 218 -180.0 180.0 +ARG 219 -180.0 180.0 +LEU 220 -180.0 180.0 +LEU 221 -180.0 180.0 +LEU 222 -180.0 180.0 +THR 223 -180.0 180.0 +GLY 224 -180.0 180.0 +nsup=223 + nsup= 223 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 224 + IZ_SC= 0 + After read_dist_constr nhpb 0 + Processor 0 CG group 0 absolute rank 0 nhpb + 0 link_start= 1 link_end 0 + Contact order: 0.163128306878307 + Shifting contacts: 2 2 + 1 LEU 12 THR 8 + 2 GLY 19 GLU 15 + 3 VAL 20 THR 16 + 4 MET 21 GLY 13 + 5 THR 22 ILE 14 + 6 THR 22 THR 16 + 7 THR 23 SER 11 + 8 THR 23 GLY 13 + 9 LEU 24 GLY 13 + 10 LEU 24 ILE 14 + 11 ILE 25 LEU 12 + 12 ALA 26 SER 11 + 13 ALA 26 THR 23 + 14 LYS 27 LEU 10 + 15 ASN 28 VAL 7 + 16 THR 29 THR 8 + 17 THR 29 ILE 25 + 18 THR 29 ALA 26 + 19 THR 30 LEU 5 + 20 THR 30 VAL 7 + 21 ILE 31 ASP 6 + 22 ILE 31 THR 8 + 23 THR 33 ILE 25 + 24 THR 33 THR 29 + 25 HIS 35 ILE 25 + 26 GLN 37 LEU 24 + 27 PHE 39 ILE 14 + 28 ALA 42 MET 17 + 29 GLN 46 THR 41 + 30 GLN 46 GLU 43 + 31 ILE 51 ILE 14 + 32 HIS 52 GLU 15 + 33 VAL 53 ILE 14 + 34 LEU 54 GLY 13 + 35 LEU 54 MET 21 + 36 GLN 55 LEU 10 + 37 GLN 55 LEU 12 + 38 GLY 56 LEU 10 + 39 GLY 56 SER 11 + 40 GLU 57 LEU 10 + 41 GLU 57 SER 11 + 42 GLU 57 LYS 27 + 43 ALA 61 GLU 15 + 44 ALA 61 GLY 19 + 45 ALA 61 MET 21 + 46 ALA 61 LEU 54 + 47 ASP 63 ARG 58 + 48 ASP 63 ARG 60 + 49 ASN 64 MET 21 + 50 ASN 64 LEU 54 + 51 ASN 64 GLY 56 + 52 ASN 64 ALA 61 + 53 SER 66 HIS 52 + 54 SER 66 LEU 54 + 55 LEU 67 VAL 53 + 56 LEU 67 GLN 55 + 57 GLY 68 VAL 53 + 58 GLN 69 HIS 52 + 59 PHE 70 ILE 51 + 60 ASN 71 SER 50 + 61 LEU 72 VAL 49 + 62 ASP 73 ALA 48 + 63 ILE 75 SER 47 + 64 ILE 75 ALA 48 + 65 ILE 75 VAL 49 + 66 ILE 75 LEU 72 + 67 PRO 77 ASN 45 + 68 PRO 79 ASP 44 + 69 GLY 81 SER 40 + 70 GLY 81 THR 41 + 71 MET 82 PRO 79 + 72 PRO 83 SER 40 + 73 PRO 83 THR 41 + 74 PRO 83 ILE 75 + 75 PRO 83 ALA 78 + 76 GLN 84 VAL 38 + 77 ILE 85 VAL 49 + 78 ILE 85 LEU 72 + 79 GLU 86 SER 36 + 80 GLU 86 VAL 38 + 81 VAL 87 ILE 14 + 82 VAL 87 LEU 24 + 83 VAL 87 PHE 39 + 84 VAL 87 ILE 51 + 85 THR 88 LYS 34 + 86 THR 88 SER 36 + 87 PHE 89 LEU 12 + 88 PHE 89 GLY 13 + 89 PHE 89 LEU 24 + 90 PHE 89 ILE 25 + 91 PHE 89 VAL 53 + 92 ASP 90 LYS 34 + 93 ILE 91 ILE 25 + 94 ILE 91 ILE 31 + 95 ILE 91 THR 33 + 96 ALA 93 PRO 32 + 97 GLY 95 ILE 31 + 98 GLY 95 ILE 91 + 99 GLY 95 ASP 92 + 100 ILE 96 ASP 92 + 101 LEU 97 LEU 12 + 102 LEU 97 PHE 89 + 103 LEU 97 ILE 91 + 104 HIS 98 ASP 90 + 105 VAL 99 VAL 53 + 106 VAL 99 PHE 89 + 107 SER 100 THR 88 + 108 ALA 101 ILE 51 + 109 ALA 101 LEU 72 + 110 ALA 101 ILE 85 + 111 ALA 101 VAL 87 + 112 ASP 103 ILE 75 + 113 ASP 103 ILE 85 + 114 LYS 104 GLN 84 + 115 LYS 104 GLU 86 + 116 ASN 105 ASN 76 + 117 SER 106 ASP 103 + 118 GLY 107 LYS 102 + 119 LYS 108 GLY 74 + 120 GLU 109 SER 100 + 121 GLU 109 LYS 102 + 122 GLN 110 PHE 70 + 123 GLN 110 LEU 72 + 124 LYS 111 SER 100 + 125 ILE 112 PHE 70 + 126 ILE 112 VAL 99 + 127 THR 113 HIS 98 + 128 ILE 114 LEU 67 + 129 ILE 114 LEU 97 + 130 ALA 116 GLY 95 + 131 ALA 116 ILE 96 + 132 SER 118 ILE 114 + 133 SER 118 LYS 115 + 134 GLY 119 GLN 55 + 135 GLY 119 LYS 65 + 136 GLY 119 LEU 67 + 137 LEU 120 LEU 10 + 138 LEU 120 GLN 55 + 139 LEU 120 LYS 65 + 140 GLU 124 LEU 120 + 141 GLU 124 ASN 121 + 142 ILE 125 PRO 9 + 143 ILE 125 LEU 10 + 144 ILE 125 LEU 120 + 145 ILE 125 GLU 122 + 146 MET 128 LEU 10 + 147 MET 128 GLY 56 + 148 VAL 129 GLN 126 + 149 ARG 130 GLN 126 + 150 ASP 131 LYS 127 + 151 ALA 132 ARG 58 + 152 ALA 136 GLU 133 + 153 ALA 138 ASN 135 + 154 ASP 139 ARG 58 + 155 ASP 139 LYS 59 + 156 PHE 142 VAL 20 + 157 PHE 142 ARG 60 + 158 GLU 144 LYS 141 + 159 LEU 145 PHE 142 + 160 VAL 146 GLY 18 + 161 VAL 146 VAL 20 + 162 VAL 146 PHE 142 + 163 VAL 146 GLU 143 + 164 THR 148 LEU 145 + 165 ARG 149 VAL 146 + 166 ASN 150 MET 17 + 167 ASN 150 VAL 146 + 168 GLN 151 GLN 147 + 169 GLN 151 THR 148 + 170 LEU 155 GLY 152 + 171 LEU 156 ASP 153 + 172 HIS 157 ARG 80 + 173 SER 158 HIS 154 + 174 THR 159 LEU 155 + 175 ARG 160 LEU 156 + 176 GLN 162 SER 158 + 177 GLN 162 THR 159 + 178 LYS 169 ALA 166 + 179 LEU 170 VAL 163 + 180 LEU 170 ALA 166 + 181 ASP 174 LEU 170 + 182 ASP 174 PRO 171 + 183 LYS 175 VAL 163 + 184 LYS 175 LEU 170 + 185 GLU 179 LYS 175 + 186 LEU 182 LEU 156 + 187 LEU 182 THR 159 + 188 LEU 182 ARG 160 + 189 LEU 182 ILE 178 + 190 LEU 182 GLU 179 + 191 ALA 184 ALA 181 + 192 LEU 185 GLY 152 + 193 LEU 185 LEU 155 + 194 LEU 185 LEU 156 + 195 LEU 185 LEU 182 + 196 GLU 186 LEU 156 + 197 THR 187 ALA 184 + 198 ALA 188 LEU 185 + 199 LEU 189 ARG 149 + 200 LEU 189 GLY 152 + 201 LEU 189 ASP 153 + 202 LEU 189 LEU 156 + 203 LEU 189 LEU 185 + 204 LYS 190 THR 187 + 205 GLU 192 LEU 145 + 206 LYS 194 GLU 144 + 207 LYS 194 LEU 145 + 208 LYS 194 THR 148 + 209 ALA 196 ALA 188 + 210 ALA 196 ASP 193 + 211 ILE 197 THR 148 + 212 ILE 197 ARG 149 + 213 ILE 197 ALA 188 + 214 ILE 197 LEU 189 + 215 GLU 198 THR 148 + 216 GLU 198 LYS 194 + 217 GLU 198 ALA 195 + 218 ALA 199 ALA 196 + 219 LYS 200 ALA 184 + 220 LYS 200 LEU 185 + 221 MET 201 GLY 152 + 222 MET 201 LEU 155 + 223 MET 201 LEU 185 + 224 GLN 202 ALA 199 + 225 GLU 203 ALA 181 + 226 GLU 203 LYS 200 + 227 LEU 204 LEU 155 + 228 LEU 204 THR 159 + 229 LEU 204 ILE 178 + 230 LEU 204 ALA 181 + 231 LEU 204 LEU 182 + 232 LEU 204 LEU 185 + 233 GLN 206 GLN 202 + 234 VAL 207 ALA 177 + 235 VAL 207 ILE 178 + 236 VAL 207 LEU 204 + 237 SER 208 ILE 178 + 238 SER 208 LEU 204 + 239 LYS 210 PRO 171 + 240 LEU 211 GLN 162 + 241 LEU 211 VAL 163 + 242 LEU 211 LEU 170 + 243 LEU 211 ILE 178 + 244 LEU 211 SER 208 + 245 MET 212 SER 208 + 246 GLU 213 LYS 210 + 247 ILE 214 ALA 166 + 248 ILE 214 LYS 169 + 249 ILE 214 LEU 170 + 250 ILE 214 LYS 210 + 251 ILE 214 LEU 211 + 252 ALA 215 GLN 162 + 253 ALA 215 LEU 211 + 254 ALA 215 MET 212 + 255 ARG 219 THR 16 + 256 LEU 220 MET 17 + 257 LEU 220 SER 40 + 258 LEU 220 ALA 42 + 259 LEU 220 ARG 80 + 260 LEU 220 GLY 81 + 261 LEU 221 ILE 14 + 262 LEU 221 THR 16 + 263 LEU 221 PHE 39 + 264 LEU 221 VAL 49 + 265 LEU 221 ILE 51 + 266 LEU 222 MET 17 + 267 LEU 222 ALA 42 + 268 THR 223 GLN 46 + 269 THR 223 ALA 48 + 270 GLY 224 SER 50 + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 +LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 +LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 +LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 +ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 +VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 +THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 +PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 +LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 +SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 +LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 +GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000 +ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 +GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 +THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 +MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 +GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000 +GLY 19 3.806 92.794 38.234 0.000 0.000 0.000 +VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 +MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 +THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 +THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 +LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 +ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 +ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 +LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 +ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 +THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 +THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 +ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 +PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 +THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 +LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 +HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 +SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 +GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 +VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 +PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 +SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 +THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 +ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 +GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 +ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 +ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 +GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 +SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 +ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 +VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 +SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 +ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 +HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 +VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 +LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 +GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 +GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000 +GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 +ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 +LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 +ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 +ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 +ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 +ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 +ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 +LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 +SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 +LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 +GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000 +GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 +PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 +ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 +LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 +ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 +GLY 74 3.805 135.997 176.317 0.000 0.000 0.000 +ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 +ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 +PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 +ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 +PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 +ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 +GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000 +MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 +PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 +GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 +ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 +GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 +VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 +THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 +PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 +ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 +ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 +ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 +ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 +ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 +GLY 95 3.805 89.139 57.212 0.000 0.000 0.000 +ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 +LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 +HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 +VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 +SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 +ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 +LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 +ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 +LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 +ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 +SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 +GLY 107 3.772 99.179 22.308 0.000 0.000 0.000 +LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 +GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 +GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 +LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 +ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 +THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 +ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 +LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 +ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 +SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 +SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 +GLY 119 3.776 123.439 96.919 0.000 0.000 0.000 +LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 +ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 +GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 +ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 +GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 +ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 +GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 +LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 +MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 +VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 +ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 +ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 +ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 +GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 +ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 +ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 +ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 +GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 +ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 +ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 +ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 +LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 +PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 +GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 +GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 +LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 +VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 +GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 +THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 +ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 +ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 +GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 +GLY 152 3.802 89.389 50.319 0.000 0.000 0.000 +ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 +HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 +LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 +LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 +HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 +SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 +THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 +ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 +LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 +GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 +VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 +GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 +GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 +ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 +GLY 167 3.798 95.561 49.604 0.000 0.000 0.000 +ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 +LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 +LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 +PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 +ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 +ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 +ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 +LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 +THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 +ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 +ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 +GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 +SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 +ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 +LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 +THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 +ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 +LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 +GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 +THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 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-0.00937 +207 0.16872 -0.04157 -0.09247 0.06297 0.03362 -0.01742 +208 -0.10149 0.03625 0.15744 0.03409 0.14146 0.08809 +209 0.05576 0.04790 -0.11163 -0.00373 0.02938 -0.04211 +210 0.04128 -0.07953 0.02839 0.01492 -0.02583 0.01180 +211 -0.08620 0.07526 0.00291 -0.03235 0.03530 0.02191 +212 0.10118 0.02090 -0.00169 0.01116 -0.02018 0.03398 +213 -0.15602 -0.08154 0.10453 -0.03017 -0.06367 0.04684 +214 0.13155 0.09117 -0.06254 0.03751 -0.05247 -0.07011 +215 -0.09194 0.01694 -0.02417 -0.00260 -0.02235 -0.01190 +216 0.02599 -0.06956 -0.02112 0.01219 -0.08036 0.02891 +217 0.00530 -0.11953 0.12398 0.00000 0.00000 0.00000 +218 -0.04229 0.08589 -0.16978 0.00183 0.06045 -0.04228 +219 0.08519 0.09872 0.14448 0.02493 -0.01434 0.05177 +220 -0.05105 -0.16825 -0.11547 -0.07864 -0.10478 -0.06842 +221 0.02136 0.12714 -0.00816 -0.01591 0.06954 0.05714 +222 0.00173 -0.06242 0.05265 -0.02486 -0.03370 0.03962 +223 -0.02237 -0.05072 -0.02824 0.00544 -0.00415 -0.00829 +224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 1.290537081933336E-017 -7.544713713111742E-019 -4.966169788600077E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +VAL( 2) 3.80464 0.00000 0.00000 3.12299 0.22565 -0.22259 +LEU( 3) 3.77171 -3.80165 0.00000 3.02576 -5.61176 -0.87776 +LEU( 4) 7.57635 -3.80165 0.00000 7.86325 -4.27440 -0.52224 +LEU( 5) 10.50327 -1.40392 0.48324 9.96207 -0.05071 2.04944 +ASP( 6) 13.96274 -1.37948 -1.10749 13.59244 -1.13041 -3.03907 +VAL( 7) 16.31235 -1.03226 1.86207 15.46875 -1.49858 2.96528 +THR( 8) 20.01032 -1.12496 2.70272 20.57535 0.22080 2.85549 +PRO( 9) 20.58357 -4.26176 4.78752 21.03314 -4.71421 3.53782 +LEU( 10) 23.79785 -2.97452 6.41577 24.86188 -4.80475 6.54815 +SER( 11) 25.42661 0.39359 7.09180 25.45658 0.69817 8.32804 +LEU( 12) 27.58975 2.00983 4.37365 26.60832 1.43010 2.60825 +GLY( 13) 30.46683 4.37072 5.13472 30.46683 4.37072 5.13472 +ILE( 14) 34.20278 4.96701 4.98461 34.44743 6.76575 4.36518 +GLU( 15) 37.31681 4.35741 6.98767 39.58911 2.81595 7.21356 +THR( 16) 38.50223 7.30647 9.07114 37.30580 7.94412 9.58513 +MET( 17) 41.66993 7.88502 11.14189 42.97690 9.72713 12.29070 +GLY( 18) 42.12704 5.21391 13.79187 42.12704 5.21391 13.79187 +GLY( 19) 40.86606 2.45482 11.49361 40.86606 2.45482 11.49361 +VAL( 20) 37.25125 3.02812 12.48334 36.69841 4.07318 13.35249 +MET( 21) 34.23408 2.78062 10.19358 32.17306 1.54803 9.01547 +THR( 22) 32.35970 6.03783 9.85862 32.90595 7.37628 9.99033 +THR( 23) 28.81729 5.55567 8.58237 27.76268 4.76272 9.18882 +LEU( 24) 27.44374 7.71566 5.77660 28.87250 8.57893 4.85467 +ILE( 25) 24.21512 5.72977 5.17431 23.64567 5.77583 3.33515 +ALA( 26) 22.65128 3.85516 8.08747 22.25227 4.19515 8.63174 +LYS( 27) 21.32417 0.31220 8.13430 20.79526 -2.05301 9.99284 +ASN( 28) 17.74115 -0.15677 6.94652 17.33855 -1.60446 8.19882 +THR( 29) 17.63076 3.08103 5.02287 18.58797 4.18712 5.01293 +THR( 30) 15.23236 3.04018 2.09129 13.92188 3.47351 2.50938 +ILE( 31) 16.69128 3.89011 -1.31219 17.85577 2.45266 -1.86922 +PRO( 32) 17.12969 6.02867 -3.34045 16.08716 6.37692 -4.19869 +THR( 33) 19.06164 8.08010 -0.78502 19.41767 7.42803 0.46990 +LYS( 34) 21.92474 10.60013 -0.83149 22.81466 12.92282 -2.90311 +HIS( 35) 23.98630 11.57644 2.22232 22.19112 10.21051 3.79715 +SER( 36) 27.19567 13.58190 2.59672 27.02158 14.24498 1.54827 +GLN( 37) 29.75990 14.57445 5.22159 30.25336 13.26667 7.62398 +VAL( 38) 32.94672 16.65239 5.10449 33.05279 18.08647 4.82932 +PHE( 39) 36.23671 15.13578 6.24151 34.77674 12.58802 6.21742 +SER( 40) 39.79667 16.44310 6.30921 40.22725 17.49576 6.87392 +THR( 41) 43.43671 15.39146 6.20894 44.15570 16.33534 5.39519 +ALA( 42) 45.14245 13.60605 9.09694 45.18195 12.84393 9.15559 +GLU( 43) 48.60786 15.06525 8.37295 49.10444 14.54519 8.09767 +ASP( 44) 50.11477 18.48340 7.56256 50.63030 19.40939 9.25579 +ASN( 45) 50.74077 19.04078 3.85748 52.40175 19.40473 2.79146 +GLN( 46) 48.85014 15.81974 3.00375 47.08458 13.89159 4.07389 +SER( 47) 48.36331 15.74970 -0.76742 49.31120 15.24249 -1.43615 +ALA( 48) 45.76522 12.98966 -1.04150 46.03169 12.47121 -1.54597 +VAL( 49) 43.12803 11.10114 0.93775 42.06796 12.08556 1.25862 +SER( 50) 42.15031 7.46517 0.43068 43.20428 6.79215 0.57996 +ILE( 51) 38.41738 6.70555 0.43033 37.40754 7.96865 -0.00005 +HIS( 52) 37.89345 3.13386 1.57971 38.63319 0.71542 2.65974 +VAL( 53) 34.20678 2.25637 1.15471 33.35846 2.56819 0.00898 +LEU( 54) 32.79615 -0.11723 3.76514 34.38472 0.17720 5.22327 +GLN( 55) 29.60774 -2.13071 4.29666 27.87520 -3.76168 2.79246 +GLY( 56) 28.84900 -3.51623 7.75555 28.84900 -3.51623 7.75555 +GLU( 57) 27.91241 -2.86073 11.39015 25.79901 -2.64319 11.13955 +ARG( 58) 31.33161 -3.17958 13.03574 32.27926 -5.85907 14.08727 +LYS( 59) 33.22850 -0.26008 14.58581 31.31859 0.24988 15.85077 +ARG( 60) 36.55773 -1.52626 13.28830 39.10975 -3.23867 15.21227 +ALA( 61) 36.80528 -0.79277 9.56405 37.24213 -0.24843 9.25288 +ALA( 62) 38.74020 -4.05088 9.06215 39.39940 -4.22197 9.41219 +ASP( 63) 35.81533 -6.11139 10.39877 36.35776 -6.33604 12.28798 +ASN( 64) 33.51483 -4.75579 7.71372 32.78184 -3.23428 8.74520 +LYS( 65) 33.03381 -5.68001 4.09085 32.51991 -7.02673 1.81131 +SER( 66) 35.30354 -3.66413 1.83706 36.47860 -3.51690 1.42560 +LEU( 67) 33.44335 -2.46101 -1.23613 31.42756 -2.18110 -0.74937 +GLY( 68) 36.52327 -0.86412 -2.78675 36.52327 -0.86412 -2.78675 +GLN( 69) 38.74243 2.22092 -2.55230 41.16735 1.60138 -1.20691 +PHE( 70) 40.09046 5.13106 -4.56017 37.63092 6.82836 -4.53964 +ASN( 71) 42.20725 8.23213 -3.94282 43.92210 7.27875 -3.65380 +LEU( 72) 41.54744 11.93405 -4.33468 40.27980 13.55357 -4.06514 +ASP( 73) 44.85344 13.77769 -4.93296 45.79531 13.31130 -6.66185 +GLY( 74) 45.89344 17.36305 -5.67091 45.89344 17.36305 -5.67091 +ILE( 75) 45.13365 18.62348 -2.16929 44.27750 17.52292 -0.85566 +ASN( 76) 47.13764 21.85302 -1.74999 46.49011 23.03518 -3.19513 +PRO( 77) 49.54602 22.34900 1.19472 50.25138 22.94551 0.12803 +ALA( 78) 47.65734 23.10126 4.40084 46.91782 23.08393 4.20992 +PRO( 79) 47.74520 22.36391 8.10628 47.53064 23.74430 8.16474 +ARG( 80) 46.16404 19.02748 9.02485 45.94715 17.14246 12.20673 +GLY( 81) 42.40074 19.27073 9.51540 42.40074 19.27073 9.51540 +MET( 82) 41.96977 22.31287 7.30715 42.69090 24.10227 8.12161 +PRO( 83) 41.16530 20.81567 3.88480 42.42144 20.23367 4.06937 +GLN( 84) 37.47041 20.14498 3.18117 36.26966 22.58276 3.62409 +ILE( 85) 36.93505 16.81840 1.45438 38.35649 16.03257 1.18749 +GLU( 86) 33.22784 16.31911 0.94516 30.97609 17.54449 -0.08414 +VAL( 87) 32.32494 12.64524 0.65656 33.08009 11.57575 1.28338 +THR( 88) 28.90980 11.77488 -0.76615 28.21482 12.74599 -1.60143 +PHE( 89) 27.18944 8.36563 -0.80833 28.92283 6.59990 0.90236 +ASP( 90) 24.37181 8.26623 -3.37603 23.62194 9.17104 -4.97123 +ILE( 91) 22.24160 5.15112 -3.93045 22.30046 3.82182 -2.54209 +ASP( 92) 19.87046 5.41412 -6.88788 20.86174 4.71930 -8.45969 +ALA( 93) 16.59202 3.64934 -7.75145 16.08104 3.91730 -8.24564 +ASP( 94) 18.52601 0.83260 -9.45212 18.64246 1.38663 -11.34476 +GLY( 95) 20.39633 0.22700 -6.19386 20.39633 0.22700 -6.19386 +ILE( 96) 23.77401 1.37793 -7.56155 23.99553 1.46286 -9.45099 +LEU( 97) 25.99305 3.15317 -4.98794 26.90929 3.12325 -3.06158 +HIS( 98) 27.91614 6.19396 -6.24173 26.30959 6.20218 -8.44021 +VAL( 99) 30.62832 7.41630 -3.82538 31.22476 6.64823 -2.72159 +SER(100) 32.37036 10.73276 -4.50947 31.55911 11.66222 -4.81999 +ALA(101) 35.10253 12.78176 -2.80139 35.72729 12.40039 -2.58833 +LYS(102) 35.48718 16.45898 -3.61876 33.38099 18.17135 -5.02514 +ASP(103) 38.14140 18.92424 -2.48542 40.00046 19.63280 -2.46238 +LYS(104) 36.26277 22.16664 -1.88866 33.75189 21.93608 0.07093 +ASN(105) 39.36878 24.35050 -2.40514 41.32239 24.78980 -2.36504 +SER(106) 40.38259 22.93913 -5.78571 41.03931 21.87521 -5.63057 +GLY(107) 37.05056 21.55219 -6.88250 37.05056 21.55219 -6.88250 +LYS(108) 38.71192 18.28238 -7.89293 41.83773 18.33424 -8.53892 +GLU(109) 36.58748 15.12799 -7.50576 33.83689 14.75774 -7.87375 +GLN(110) 37.07995 11.37458 -7.75430 38.97469 10.91602 -8.73695 +LYS(111) 34.36230 8.73868 -7.79077 31.94150 9.86236 -9.21117 +ILE(112) 33.78600 5.01883 -7.40928 34.46666 3.70668 -6.18325 +THR(113) 30.63539 3.24950 -8.52706 29.92474 3.70284 -9.68803 +ILE(114) 29.50896 0.02505 -6.85386 30.24355 0.00348 -5.10530 +LYS(115) 26.99092 -2.32108 -8.52571 28.22403 -4.39413 -10.19541 +ALA(116) 23.85696 -3.22003 -6.53384 23.15130 -3.13567 -6.79621 +SER(117) 24.92097 -6.86798 -6.41057 25.24817 -7.28734 -7.55982 +SER(118) 28.21833 -6.05769 -4.69037 28.88916 -5.26949 -5.41124 +GLY(119) 28.72995 -6.29196 -0.95638 28.72995 -6.29196 -0.95638 +LEU(120) 27.56120 -9.10055 1.30978 28.56219 -8.94722 3.16707 +ASN(121) 24.91783 -11.68415 0.40226 25.70245 -13.52106 0.56056 +GLU(122) 21.78892 -12.47447 2.45280 21.16521 -12.80645 2.18372 +ASP(123) 23.35637 -14.99619 4.83486 23.00672 -16.85929 4.27673 +GLU(124) 26.48922 -12.86438 5.27123 28.13129 -13.05869 3.04434 +ILE(125) 24.22426 -9.94743 6.18574 23.06644 -9.05316 4.94057 +GLN(126) 22.67612 -12.11509 8.89712 22.27756 -12.74576 8.77024 +LYS(127) 26.12625 -13.17099 10.10951 29.03377 -13.99544 9.89222 +MET(128) 27.25634 -9.50384 10.20272 28.28054 -7.72714 9.43673 +VAL(129) 24.31529 -8.46785 12.35715 22.91246 -8.16649 12.08405 +ARG(130) 24.97859 -11.48926 14.60176 24.20894 -14.60608 12.53222 +ASP(131) 28.67941 -10.71258 15.07111 29.80174 -11.85752 13.91831 +ALA(132) 28.06469 -7.00457 15.63778 27.66855 -6.53836 15.18316 +GLU(133) 25.73624 -7.91049 18.50776 25.05974 -8.23351 18.41773 +ALA(134) 28.11600 -10.56186 19.78164 28.36609 -11.14916 19.36744 +ASN(135) 30.92950 -7.97539 19.82722 32.05511 -9.08585 18.64349 +ALA(136) 29.04744 -4.89603 21.00810 28.32927 -4.86423 21.24518 +GLU(137) 31.30503 -4.47810 24.05085 31.32836 -4.94536 24.65783 +ALA(138) 34.59420 -5.11709 22.24262 34.76311 -5.75574 21.86111 +ASP(139) 33.49913 -2.55128 19.65396 32.75525 -3.32821 18.00081 +ARG(140) 32.68726 -0.01878 22.36204 30.19961 1.30031 25.01766 +LYS(141) 36.16838 -0.55560 23.80975 36.36261 -1.81619 26.27966 +PHE(142) 37.70691 -0.12144 20.34408 38.35995 -0.05728 17.43995 +GLU(143) 35.71251 3.06479 19.77406 34.95330 3.13307 19.75606 +GLU(144) 36.82241 4.65291 23.04607 36.43973 3.38956 25.54865 +LEU(145) 40.43354 3.59104 22.36910 41.96160 2.18836 22.07667 +VAL(146) 40.38883 5.42807 19.03146 39.95472 5.01895 17.69630 +GLN(147) 38.70335 8.43256 20.68895 36.83218 9.83240 21.52062 +THR(148) 41.56213 8.48705 23.20569 41.79767 7.69093 24.40233 +ARG(149) 44.28098 7.96071 20.59307 44.35371 7.34499 20.15487 +ASN(150) 42.85963 10.69826 18.36441 41.81599 9.83349 16.89092 +GLN(151) 42.56620 13.13388 21.30634 40.30011 12.73435 22.93138 +GLY(152) 46.17755 12.38786 22.23137 46.17755 12.38786 22.23137 +ASP(153) 47.28108 12.91464 18.61588 47.24025 12.74146 16.63845 +HIS(154) 45.58367 16.32795 18.58445 43.90633 18.36180 19.18232 +LEU(155) 47.26838 17.18491 21.87763 46.86960 16.98407 23.93661 +LEU(156) 50.64685 16.07932 20.58527 51.95517 14.61477 19.83323 +HIS(157) 50.25282 17.93618 17.26473 49.53883 18.44472 14.66115 +SER(158) 48.81197 21.10145 18.84576 47.57282 21.16983 19.07312 +THR(159) 51.33141 21.30423 21.65988 51.45908 20.58165 22.92317 +ARG(160) 54.23562 21.02461 19.19328 55.44623 17.20043 18.42844 +LYS(161) 52.81654 23.89783 17.11021 52.12735 23.91872 16.78135 +GLN(162) 52.35033 25.99669 20.22154 49.89938 25.32583 21.34191 +VAL(163) 55.91857 25.36246 21.45354 56.64530 24.18232 21.92986 +GLU(164) 57.30815 26.67445 18.16746 57.15264 26.37822 17.48084 +GLU(165) 54.97168 29.66300 18.17988 54.21740 29.63276 18.09563 +ALA(166) 56.01276 30.45113 21.75104 55.87089 30.01908 22.36079 +GLY(167) 59.74892 30.26420 21.09498 59.74892 30.26420 21.09498 +ASP(168) 61.70466 32.19838 23.73489 63.26458 32.94850 22.78107 +LYS(169) 58.46559 33.08370 25.49153 56.22615 34.60010 23.75079 +LEU(170) 58.51200 29.56316 26.91058 57.73227 27.62093 26.73985 +PRO(171) 60.81363 29.17371 29.97927 59.61243 29.58015 30.57462 +ALA(172) 63.52130 26.49099 29.71006 64.26273 26.59255 29.82558 +ASP(173) 62.27861 24.41434 32.68228 62.96228 25.25379 34.36041 +ASP(174) 58.80923 24.31591 31.11844 57.76799 25.77437 31.93330 +LYS(175) 59.97971 23.42843 27.62002 61.30505 23.88147 25.00363 +THR(176) 62.08239 20.58497 28.99327 63.33336 20.55532 29.71952 +ALA(177) 59.16903 19.04130 30.88653 58.80800 19.37332 31.46747 +ILE(178) 56.77513 19.60956 27.99321 55.99946 21.30642 27.55745 +GLU(179) 59.02132 18.06190 25.37177 60.47552 19.80221 23.78182 +SER(180) 59.77208 14.98393 27.45751 60.57271 15.09798 28.43435 +ALA(181) 56.01922 14.54154 27.93746 55.58322 15.02542 28.31997 +LEU(182) 55.47520 14.96354 24.19807 55.14905 16.92581 23.48359 +THR(183) 58.01123 12.26327 23.39065 59.45045 12.17812 23.38550 +ALA(184) 56.38781 9.97600 25.96111 56.33352 10.12315 26.70677 +LEU(185) 52.94314 10.74231 24.52269 51.29760 11.97723 24.21437 +GLU(186) 54.04844 9.99828 20.96537 55.45094 10.96528 18.81481 +THR(187) 55.39592 6.62437 22.09738 56.56341 6.22586 22.86254 +ALA(188) 52.11827 5.83051 23.85596 51.81322 6.24878 24.41070 +LEU(189) 50.09495 6.68907 20.75076 49.61144 8.72037 20.52165 +LYS(190) 51.99085 3.90552 18.93614 54.53684 5.03272 17.88349 +GLY(191) 50.54322 1.28985 21.29541 50.54322 1.28985 21.29541 +GLU(192) 47.10742 -0.06725 22.22959 46.67268 -0.98372 20.21104 +ASP(193) 47.10585 0.76406 25.93862 47.85355 0.54706 27.76789 +LYS(194) 44.40100 3.37401 26.56739 41.35143 4.07678 27.02205 +ALA(195) 45.41719 3.99628 30.15758 45.43522 3.47961 30.71997 +ALA(196) 49.00873 4.58493 29.04923 49.45682 4.07609 28.70451 +ILE(197) 47.91271 7.12253 26.41001 47.09785 6.63970 24.72946 +GLU(198) 45.70608 8.85891 28.97262 43.19833 7.68392 29.41071 +ALA(199) 48.61299 8.85893 31.44977 49.01070 8.25067 31.66014 +LYS(200) 50.85913 10.68569 29.02096 52.68756 8.90603 29.14930 +MET(201) 48.12732 13.17192 28.06907 46.20827 12.63673 26.51825 +GLN(202) 47.68990 13.80896 31.79388 46.97301 12.60265 34.18221 +GLU(203) 51.41285 14.40847 32.33676 53.98697 13.41026 32.02241 +LEU(204) 51.38192 16.82276 29.39316 51.36762 17.17726 27.33603 +ALA(205) 48.37215 18.62822 30.89704 47.67251 18.33570 31.00530 +GLN(206) 50.21626 18.88051 34.21816 49.82684 16.54352 35.71004 +VAL(207) 53.40251 20.43603 32.82446 54.35215 19.37314 32.54598 +SER(208) 52.02024 22.63045 30.00388 51.74768 21.85175 29.02273 +GLN(209) 50.30785 25.31146 32.13815 49.31704 25.59424 34.74171 +LYS(210) 52.75548 28.09151 31.22926 54.22405 30.21985 31.36854 +LEU(211) 52.67161 27.12292 27.53519 53.02834 25.90595 25.95508 +MET(212) 48.87341 27.18003 27.58284 48.35147 25.33810 27.25140 +GLU(213) 48.91563 30.66198 29.13810 50.47210 32.22176 30.59022 +ILE(214) 51.25779 31.94019 26.41795 53.14113 31.70216 26.47301 +ALA(215) 49.47570 30.17676 23.54454 49.40600 29.42351 23.47149 +GLN(216) 46.14887 31.49246 24.83771 44.74271 32.56969 26.42661 +D (217) 41.90666 28.55440 22.36002 41.90666 28.55440 22.36002 +ASN(218) 35.83373 17.10882 12.34057 36.08057 18.99217 12.99709 +ARG(219) 36.86647 13.63217 11.07512 35.91679 10.97444 13.17841 +LEU(220) 40.25090 12.95692 9.38759 41.35670 14.12239 10.68358 +LEU(221) 41.33466 10.62907 6.55367 39.66018 10.62511 5.24850 +LEU(222) 44.70963 8.97271 5.94204 45.09347 7.65736 7.52588 +THR(223) 46.59523 8.73948 2.61774 47.60869 9.81163 2.43634 +GLY(224) 47.30205 5.08731 1.38034 47.30205 5.08731 1.38034 + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 +LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 +LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 +LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 +ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 +VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 +THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 +PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 +LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 +SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 +LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 +GLY 13 3.799 123.205 -151.734 0.000 180.000 180.000 +ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 +GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 +THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 +MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 +GLY 18 3.790 111.805 -56.902 0.000 180.000 180.000 +GLY 19 3.806 92.794 38.234 0.000 180.000 180.000 +VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 +MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 +THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 +THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 +LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 +ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 +ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 +LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 +ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 +THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 +THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 +ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 +PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 +THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 +LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 +HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 +SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 +GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 +VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 +PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 +SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 +THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 +ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 +GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 +ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 +ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 +GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 +SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 +ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 +VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 +SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 +ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 +HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 +VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 +LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 +GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 +GLY 56 3.803 119.122 -164.119 0.000 180.000 180.000 +GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 +ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 +LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 +ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 +ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 +ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 +ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 +ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 +LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 +SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 +LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 +GLY 68 3.800 93.813 -176.671 0.000 180.000 180.000 +GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 +PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 +ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 +LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 +ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 +GLY 74 3.805 135.997 176.317 0.000 180.000 180.000 +ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 +ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 +PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 +ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 +PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 +ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 +GLY 81 3.803 112.725 -85.742 0.000 180.000 180.000 +MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 +PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 +GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 +ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 +GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 +VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 +THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 +PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 +ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 +ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 +ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 +ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 +ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 +GLY 95 3.805 89.139 57.212 0.000 180.000 180.000 +ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 +LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 +HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 +VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 +SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 +ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 +LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 +ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 +LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 +ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 +SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 +GLY 107 3.772 99.179 22.308 0.000 180.000 180.000 +LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 +GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 +GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 +LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 +ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 +THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 +ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 +LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 +ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 +SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 +SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 +GLY 119 3.776 123.439 96.919 0.000 180.000 180.000 +LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 +ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 +GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 +ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 +GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 +ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 +GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 +LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 +MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 +VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 +ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 +ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 +ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 +GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 +ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 +ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 +ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 +GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 +ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 +ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 +ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 +LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 +PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 +GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 +GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 +LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 +VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 +GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 +THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 +ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 +ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 +GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 +GLY 152 3.802 89.389 50.319 0.000 180.000 180.000 +ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 +HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 +LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 +LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 +HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 +SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 +THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 +ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 +LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 +GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 +VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 +GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 +GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 +ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 +GLY 167 3.798 95.561 49.604 0.000 180.000 180.000 +ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 +LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 +LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 +PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 +ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 +ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 +ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 +LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 +THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 +ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 +ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 +GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 +SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 +ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 +LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 +THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 +ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 +LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 +GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 +THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 +ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384 +LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710 +LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709 +GLY 191 3.808 91.003 62.727 0.000 180.000 180.000 +GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502 +ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796 +LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661 +ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323 +ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134 +ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174 +GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522 +ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552 +LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731 +MET 201 3.814 92.854 44.761 2.525 139.841 -89.359 +GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839 +GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738 +LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145 +ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275 +GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190 +VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656 +SER 208 3.832 101.620 34.537 1.282 143.635 -121.055 +GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020 +LYS 210 3.814 95.192 110.680 2.590 151.502 8.740 +LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360 +MET 212 3.799 90.344 50.640 1.943 147.665 -154.591 +GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325 +ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275 +ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533 +GLN 216 3.804 89.576 48.196 2.380 147.752 19.775 +D 217 5.724 108.872 -164.593 0.000 180.000 180.000 +ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323 +ARG 219 3.841 137.249 32.484 3.520 144.620 87.375 +LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164 +LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618 +LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286 +THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144 +GLY 224 3.920 114.807 -120.050 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -1.339956E+03 WEIGHT= 1.095840D+00 (p-p) +EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.341222E+02 WEIGHT= 3.042368D+00 (torsional) +ETORSD= 1.149800E+01 WEIGHT= 1.889640D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.023075E+03 WEIGHT= 4.621459D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.778137E+02 WEIGHT= 1.929232D-01 (electrostatic-local) +ETURN3= 2.530101E+02 WEIGHT= 2.029833D+00 (turns, 3rd order) +ETURN4= 3.390650E+00 WEIGHT= 7.136877D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 4.226752E+04 (total) + roznica -7.229772336359019E-013 1 + +Initial: + Kinetic energy 6.16299E+01 + Potential energy 4.22675E+04 + Total energy 4.23292E+04 + + Maximum acceleration 5.15834E+03 + + roznica 5.505313535048018E-005 1 + roznica 3.162315116806980E-004 1 + roznica 8.105862517950868E-004 1 + roznica 1.541598566079383E-003 1 + roznica 2.509125847318661E-003 1 + roznica 3.706946126981414E-003 1 + roznica 5.119062098497551E-003 1 + roznica 6.733379010721130E-003 1 + roznica 8.575799327352307E-003 1 + roznica 1.069197946705014E-002 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ALA 26 + 14 LEU 10 LYS 27 + 15 LEU 10 GLN 55 + 16 LEU 10 GLY 56 + 17 SER 11 THR 23 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 LEU 12 THR 22 + 24 LEU 12 THR 23 + 25 LEU 12 LEU 24 + 26 LEU 12 VAL 53 + 27 LEU 12 LEU 54 + 28 GLY 13 MET 21 + 29 GLY 13 THR 22 + 30 GLY 13 THR 23 + 31 GLY 13 HIS 52 + 32 GLY 13 VAL 53 + 33 GLY 13 LEU 54 + 34 ILE 14 VAL 20 + 35 ILE 14 MET 21 + 36 ILE 14 ILE 51 + 37 ILE 14 HIS 52 + 38 ILE 14 VAL 53 + 39 GLU 15 MET 17 + 40 GLU 15 GLY 19 + 41 GLU 15 VAL 20 + 42 GLU 15 MET 21 + 43 THR 16 GLY 18 + 44 THR 16 GLY 19 + 45 THR 16 ARG 219 + 46 THR 16 LEU 220 + 47 THR 16 LEU 221 + 48 MET 17 GLY 19 + 49 GLY 18 VAL 20 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 GLY 19 ALA 61 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 THR 33 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 ILE 85 + 74 GLN 37 GLU 86 + 75 VAL 38 GLN 84 + 76 VAL 38 ILE 85 + 77 VAL 38 GLU 86 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ILE 85 + 81 PHE 39 ASN 218 + 82 PHE 39 ARG 219 + 83 PHE 39 LEU 220 + 84 SER 40 ARG 80 + 85 SER 40 GLY 81 + 86 SER 40 MET 82 + 87 SER 40 PRO 83 + 88 SER 40 ARG 219 + 89 SER 40 LEU 220 + 90 THR 41 GLU 43 + 91 THR 41 ARG 80 + 92 THR 41 LEU 220 + 93 THR 41 LEU 221 + 94 ALA 42 ARG 80 + 95 GLU 43 ASN 45 + 96 GLU 43 PRO 79 + 97 GLU 43 ARG 80 + 98 ASP 44 GLN 46 + 99 ASP 44 PRO 77 +100 ASP 44 ALA 78 +101 ASP 44 PRO 79 +102 ASN 45 SER 47 +103 ASN 45 PRO 77 +104 GLN 46 ALA 48 +105 GLN 46 ILE 75 +106 SER 47 LEU 72 +107 SER 47 ASP 73 +108 SER 47 GLY 74 +109 ALA 48 ASN 71 +110 ALA 48 LEU 72 +111 ALA 48 LEU 222 +112 VAL 49 PHE 70 +113 VAL 49 ASN 71 +114 VAL 49 LEU 221 +115 VAL 49 LEU 222 +116 VAL 49 THR 223 +117 SER 50 GLN 69 +118 SER 50 PHE 70 +119 SER 50 ASN 71 +120 ILE 51 GLY 68 +121 ILE 51 GLN 69 +122 HIS 52 LEU 67 +123 HIS 52 GLY 68 +124 VAL 53 LYS 65 +125 VAL 53 SER 66 +126 VAL 53 LEU 67 +127 LEU 54 ASN 64 +128 LEU 54 LYS 65 +129 LEU 54 SER 66 +130 GLN 55 ASN 64 +131 GLY 56 ARG 58 +132 GLU 57 LYS 59 +133 ARG 58 ARG 60 +134 LYS 59 ALA 61 +135 ARG 60 ALA 62 +136 ARG 60 ASP 63 +137 ALA 61 ASP 63 +138 ALA 62 ASN 64 +139 LYS 65 LEU 67 +140 SER 66 GLY 68 +141 LEU 72 GLY 74 +142 ASP 73 ILE 75 +143 ILE 75 PRO 77 +144 ALA 78 ARG 80 +145 PRO 79 GLY 81 +146 ARG 80 MET 82 +147 GLY 81 PRO 83 +148 GLN 84 GLU 86 +149 GLN 84 LYS 102 +150 GLN 84 ASP 103 +151 ILE 85 ALA 101 +152 ILE 85 LYS 102 +153 GLU 86 SER 100 +154 GLU 86 ALA 101 +155 VAL 87 VAL 99 +156 VAL 87 SER 100 +157 THR 88 HIS 98 +158 THR 88 VAL 99 +159 PHE 89 LEU 97 +160 PHE 89 HIS 98 +161 ASP 90 ILE 96 +162 ASP 90 LEU 97 +163 ILE 91 ALA 93 +164 ILE 91 ASP 94 +165 ILE 91 GLY 95 +166 ILE 91 ILE 96 +167 ILE 91 LEU 97 +168 ASP 92 ASP 94 +169 ASP 92 GLY 95 +170 ALA 93 GLY 95 +171 ASP 94 ILE 96 +172 GLY 95 LYS 115 +173 ILE 96 THR 113 +174 ILE 96 ILE 114 +175 ILE 96 LYS 115 +176 LEU 97 ILE 112 +177 LEU 97 THR 113 +178 HIS 98 LYS 111 +179 HIS 98 ILE 112 +180 HIS 98 THR 113 +181 VAL 99 GLN 110 +182 VAL 99 LYS 111 +183 SER 100 GLU 109 +184 SER 100 GLN 110 +185 ALA 101 LYS 108 +186 ALA 101 GLU 109 +187 LYS 102 LYS 104 +188 LYS 102 SER 106 +189 LYS 102 GLY 107 +190 LYS 102 LYS 108 +191 ASP 103 ASN 105 +192 ASP 103 SER 106 +193 ASP 103 GLY 107 +194 LYS 104 SER 106 +195 ASN 105 GLY 107 +196 SER 106 LYS 108 +197 ILE 114 ALA 116 +198 ILE 114 SER 117 +199 LYS 115 SER 117 +200 ALA 116 SER 118 +201 LEU 120 GLU 122 +202 LEU 120 ASP 123 +203 LEU 120 GLU 124 +204 ASN 121 ASP 123 +205 ASN 121 GLU 124 +206 GLU 122 GLU 124 +207 GLU 122 ILE 125 +208 ASP 123 ILE 125 +209 ASP 123 GLN 126 +210 ASP 123 LYS 127 +211 GLU 124 GLN 126 +212 GLU 124 LYS 127 +213 ILE 125 LYS 127 +214 ILE 125 MET 128 +215 GLN 126 MET 128 +216 GLN 126 VAL 129 +217 LYS 127 VAL 129 +218 LYS 127 ARG 130 +219 MET 128 ARG 130 +220 MET 128 ASP 131 +221 VAL 129 ASP 131 +222 VAL 129 ALA 132 +223 ARG 130 ALA 132 +224 ARG 130 GLU 133 +225 ARG 130 ALA 134 +226 ASP 131 GLU 133 +227 ASP 131 ALA 134 +228 ASP 131 ASN 135 +229 ALA 132 ALA 134 +230 ALA 132 ASN 135 +231 GLU 133 ASN 135 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 GLU 137 ASP 139 +238 GLU 137 ARG 140 +239 ALA 138 ARG 140 +240 ALA 138 LYS 141 +241 ASP 139 LYS 141 +242 ASP 139 PHE 142 +243 ARG 140 PHE 142 +244 ARG 140 GLU 143 +245 LYS 141 GLU 143 +246 LYS 141 GLU 144 +247 PHE 142 GLU 144 +248 PHE 142 LEU 145 +249 GLU 143 LEU 145 +250 GLU 143 VAL 146 +251 GLU 144 VAL 146 +252 GLU 144 GLN 147 +253 LEU 145 GLN 147 +254 LEU 145 THR 148 +255 LEU 145 ARG 149 +256 VAL 146 THR 148 +257 VAL 146 ARG 149 +258 VAL 146 ASN 150 +259 GLN 147 ARG 149 +260 GLN 147 ASN 150 +261 THR 148 ASN 150 +262 THR 148 GLN 151 +263 ARG 149 GLN 151 +264 ARG 149 GLY 152 +265 ASN 150 GLY 152 +266 ASN 150 ASP 153 +267 GLN 151 ASP 153 +268 GLN 151 HIS 154 +269 GLY 152 HIS 154 +270 GLY 152 LEU 155 +271 GLY 152 LEU 156 +272 ASP 153 LEU 155 +273 ASP 153 LEU 156 +274 ASP 153 HIS 157 +275 HIS 154 LEU 156 +276 HIS 154 HIS 157 +277 HIS 154 SER 158 +278 LEU 155 HIS 157 +279 LEU 155 SER 158 +280 LEU 155 THR 159 +281 LEU 156 SER 158 +282 LEU 156 THR 159 +283 HIS 157 THR 159 +284 HIS 157 ARG 160 +285 SER 158 ARG 160 +286 SER 158 LYS 161 +287 THR 159 LYS 161 +288 THR 159 GLN 162 +289 ARG 160 GLN 162 +290 ARG 160 VAL 163 +291 LYS 161 VAL 163 +292 LYS 161 GLU 164 +293 GLN 162 GLU 164 +294 GLN 162 GLU 165 +295 VAL 163 GLU 165 +296 VAL 163 ALA 166 +297 GLU 164 ALA 166 +298 GLU 165 GLY 167 +299 ALA 166 ASP 168 +300 ALA 166 LYS 169 +301 GLY 167 LYS 169 +302 ASP 168 LEU 170 +303 LEU 170 ALA 172 +304 LEU 170 ASP 174 +305 PRO 171 ASP 173 +306 PRO 171 ASP 174 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 ASP 174 ILE 178 +314 LYS 175 ALA 177 +315 LYS 175 ILE 178 +316 THR 176 ILE 178 +317 THR 176 GLU 179 +318 ALA 177 GLU 179 +319 ALA 177 SER 180 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 SER 180 ALA 184 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 ALA 181 LEU 185 +330 LEU 182 ALA 184 +331 LEU 182 LEU 185 +332 THR 183 LEU 185 +333 THR 183 GLU 186 +334 ALA 184 GLU 186 +335 ALA 184 THR 187 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 LYS 200 LEU 204 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -206.239435580453 + VDW energy between peptide-group centers: -423.667763879641 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.49868 + 2 VAL 7 ASN 28 -0.62477 + 3 VAL 7 THR 29 -0.57198 + 4 THR 8 LYS 27 -0.38224 + 5 PRO 9 LYS 27 -0.43899 + 6 LEU 10 ALA 26 -0.43872 + 7 LEU 10 GLN 55 -0.39054 + 8 LEU 10 GLY 56 -0.30934 + 9 SER 11 ILE 25 -0.54016 + 10 SER 11 GLN 55 -0.57517 + 11 LEU 12 THR 23 -0.71673 + 12 LEU 12 LEU 24 -0.54795 + 13 LEU 12 LEU 54 -0.45657 + 14 GLY 13 THR 22 -0.50830 + 15 GLY 13 VAL 53 -0.67778 + 16 ILE 14 MET 21 -0.48648 + 17 ILE 14 HIS 52 -0.41809 + 18 GLU 15 VAL 20 -0.40834 + 19 THR 16 GLY 18 -0.50920 + 20 THR 16 LEU 220 -0.46060 + 21 GLY 19 ARG 60 -0.51570 + 22 VAL 20 LYS 59 -0.53629 + 23 VAL 20 ARG 60 -0.96978 + 24 PRO 32 ILE 91 -0.44777 + 25 THR 33 ASP 90 -0.56815 + 26 LYS 34 PHE 89 -0.51120 + 27 HIS 35 THR 88 -0.54245 + 28 SER 36 VAL 87 -0.53060 + 29 GLN 37 GLU 86 -0.64429 + 30 VAL 38 GLN 84 -0.46462 + 31 VAL 38 ILE 85 -0.92116 + 32 PHE 39 GLN 84 -0.66034 + 33 PHE 39 ARG 219 -0.50426 + 34 SER 40 LEU 220 -0.56153 + 35 THR 41 ARG 80 -0.36993 + 36 THR 41 LEU 220 -0.67992 + 37 GLU 43 ASN 45 -0.63874 + 38 GLU 43 PRO 79 -0.35387 + 39 ASP 44 ALA 78 -0.42950 + 40 SER 47 ASP 73 -0.46781 + 41 SER 47 GLY 74 -0.32110 + 42 ALA 48 LEU 72 -0.62784 + 43 VAL 49 ASN 71 -0.53610 + 44 VAL 49 LEU 222 -0.38845 + 45 SER 50 PHE 70 -0.47779 + 46 ILE 51 GLN 69 -0.43185 + 47 HIS 52 GLY 68 -0.51704 + 48 VAL 53 SER 66 -0.49594 + 49 LEU 54 ASN 64 -0.34313 + 50 LEU 54 LYS 65 -0.56285 + 51 GLN 55 ASN 64 -0.49779 + 52 ARG 60 ALA 62 -0.87676 + 53 ALA 61 ASP 63 -0.85491 + 54 PRO 79 GLY 81 -0.52396 + 55 ILE 85 ALA 101 -0.32568 + 56 ILE 85 LYS 102 -0.34757 + 57 GLU 86 ALA 101 -0.47865 + 58 VAL 87 SER 100 -0.46159 + 59 THR 88 VAL 99 -0.44524 + 60 PHE 89 HIS 98 -0.53768 + 61 ASP 90 LEU 97 -0.66194 + 62 ILE 91 GLY 95 -0.42512 + 63 ILE 91 ILE 96 -0.39805 + 64 ASP 92 ASP 94 -1.01167 + 65 ILE 96 ILE 114 -0.41807 + 66 LEU 97 THR 113 -0.52719 + 67 HIS 98 ILE 112 -0.47492 + 68 VAL 99 LYS 111 -0.51327 + 69 SER 100 GLN 110 -0.47665 + 70 ALA 101 GLU 109 -0.45012 + 71 LYS 102 GLY 107 -0.34532 + 72 LYS 102 LYS 108 -0.50652 + 73 ASP 103 ASN 105 -0.67731 + 74 ASP 103 SER 106 -0.45216 + 75 LYS 104 SER 106 -0.89542 + 76 LYS 115 SER 117 -0.84398 + 77 LEU 120 GLU 124 -0.31787 + 78 ASN 121 ASP 123 -0.91355 + 79 ASN 121 GLU 124 -0.44334 + 80 GLU 122 GLU 124 -1.09921 + 81 GLU 122 ILE 125 -0.40201 + 82 ASP 123 ILE 125 -1.17092 + 83 ASP 123 GLN 126 -0.49925 + 84 GLU 124 GLN 126 -1.28817 + 85 GLU 124 LYS 127 -0.56818 + 86 ILE 125 LYS 127 -1.22967 + 87 ILE 125 MET 128 -0.40861 + 88 GLN 126 MET 128 -0.93466 + 89 GLN 126 VAL 129 -0.44837 + 90 LYS 127 VAL 129 -1.30770 + 91 LYS 127 ARG 130 -0.48471 + 92 MET 128 ARG 130 -0.90359 + 93 MET 128 ASP 131 -0.39358 + 94 VAL 129 ASP 131 -0.95163 + 95 VAL 129 ALA 132 -0.35000 + 96 ARG 130 ALA 132 -0.88571 + 97 ARG 130 GLU 133 -0.46670 + 98 ASP 131 GLU 133 -1.35747 + 99 ASP 131 ALA 134 -0.55509 +100 ALA 132 ALA 134 -1.07290 +101 ALA 132 ASN 135 -0.51109 +102 GLU 133 ASN 135 -0.93772 +103 ASN 135 GLU 137 -0.90821 +104 ASN 135 ALA 138 -0.41020 +105 ALA 136 ALA 138 -0.97596 +106 ALA 136 ASP 139 -0.46912 +107 GLU 137 ASP 139 -1.25107 +108 GLU 137 ARG 140 -0.47970 +109 ALA 138 ARG 140 -1.11413 +110 ALA 138 LYS 141 -0.50476 +111 ASP 139 LYS 141 -1.24592 +112 ASP 139 PHE 142 -0.50972 +113 ARG 140 PHE 142 -1.05179 +114 ARG 140 GLU 143 -0.39952 +115 LYS 141 GLU 143 -0.93517 +116 LYS 141 GLU 144 -0.42379 +117 PHE 142 GLU 144 -1.08492 +118 PHE 142 LEU 145 -0.41527 +119 GLU 143 LEU 145 -0.99409 +120 GLU 143 VAL 146 -0.46222 +121 GLU 144 VAL 146 -1.25755 +122 GLU 144 GLN 147 -0.51919 +123 LEU 145 GLN 147 -1.11885 +124 LEU 145 THR 148 -0.49782 +125 VAL 146 THR 148 -1.13879 +126 VAL 146 ARG 149 -0.47952 +127 GLN 147 ARG 149 -0.91351 +128 GLN 147 ASN 150 -0.42912 +129 THR 148 ASN 150 -1.05974 +130 THR 148 GLN 151 -0.46596 +131 ARG 149 GLN 151 -1.10278 +132 ARG 149 GLY 152 -0.51476 +133 ASN 150 GLY 152 -1.18738 +134 ASN 150 ASP 153 -0.44189 +135 GLN 151 ASP 153 -1.01336 +136 GLN 151 HIS 154 -0.44929 +137 GLY 152 HIS 154 -1.19814 +138 GLY 152 LEU 155 -0.53569 +139 ASP 153 LEU 155 -1.13220 +140 ASP 153 LEU 156 -0.50015 +141 HIS 154 LEU 156 -1.02642 +142 HIS 154 HIS 157 -0.49004 +143 LEU 155 HIS 157 -0.90730 +144 LEU 155 SER 158 -0.42553 +145 LEU 156 SER 158 -0.82062 +146 LEU 156 THR 159 -0.34133 +147 HIS 157 THR 159 -0.87765 +148 HIS 157 ARG 160 -0.33144 +149 SER 158 ARG 160 -0.97615 +150 SER 158 LYS 161 -0.43234 +151 THR 159 LYS 161 -1.11412 +152 THR 159 GLN 162 -0.45873 +153 ARG 160 GLN 162 -1.03033 +154 ARG 160 VAL 163 -0.32878 +155 LYS 161 VAL 163 -0.87961 +156 LYS 161 GLU 164 -0.40323 +157 GLN 162 GLU 164 -1.14943 +158 GLN 162 GLU 165 -0.50777 +159 VAL 163 GLU 165 -1.08877 +160 VAL 163 ALA 166 -0.42913 +161 GLU 164 ALA 166 -0.98996 +162 ALA 166 ASP 168 -0.76497 +163 ALA 166 LYS 169 -0.36343 +164 GLY 167 LYS 169 -0.67654 +165 PRO 171 ASP 173 -0.86605 +166 PRO 171 ASP 174 -0.38993 +167 ALA 172 ASP 174 -1.00106 +168 ALA 172 LYS 175 -0.39202 +169 ASP 173 LYS 175 -0.87338 +170 ASP 173 THR 176 -0.33981 +171 ASP 174 THR 176 -0.93834 +172 ASP 174 ALA 177 -0.42526 +173 LYS 175 ALA 177 -1.02920 +174 LYS 175 ILE 178 -0.43675 +175 THR 176 ILE 178 -0.80814 +176 THR 176 GLU 179 -0.34212 +177 ALA 177 GLU 179 -0.89580 +178 ALA 177 SER 180 -0.39975 +179 ILE 178 SER 180 -1.09689 +180 ILE 178 ALA 181 -0.54115 +181 GLU 179 ALA 181 -1.28121 +182 GLU 179 LEU 182 -0.46411 +183 SER 180 LEU 182 -1.01802 +184 SER 180 THR 183 -0.43750 +185 ALA 181 THR 183 -1.14691 +186 ALA 181 ALA 184 -0.55479 +187 LEU 182 ALA 184 -1.20728 +188 LEU 182 LEU 185 -0.48075 +189 THR 183 LEU 185 -1.00138 +190 THR 183 GLU 186 -0.38057 +191 ALA 184 GLU 186 -1.00138 +192 ALA 184 THR 187 -0.42296 +193 LEU 185 THR 187 -1.13742 +194 LEU 185 ALA 188 -0.44014 +195 GLU 186 ALA 188 -1.01514 +196 GLU 186 LEU 189 -0.30712 +197 THR 187 LEU 189 -0.95466 +198 ALA 188 LYS 190 -0.90770 +199 ASP 193 ALA 195 -0.95249 +200 ASP 193 ALA 196 -0.37532 +201 LYS 194 ALA 196 -1.04531 +202 LYS 194 ILE 197 -0.45852 +203 ALA 195 ILE 197 -1.10782 +204 ALA 195 GLU 198 -0.55750 +205 ALA 196 GLU 198 -1.25123 +206 ALA 196 ALA 199 -0.39238 +207 ILE 197 ALA 199 -0.88390 +208 ILE 197 LYS 200 -0.38695 +209 GLU 198 LYS 200 -1.10397 +210 GLU 198 MET 201 -0.48148 +211 ALA 199 MET 201 -1.06514 +212 ALA 199 GLN 202 -0.48332 +213 LYS 200 GLN 202 -1.22072 +214 LYS 200 GLU 203 -0.49113 +215 MET 201 GLU 203 -1.08746 +216 MET 201 LEU 204 -0.50900 +217 GLN 202 LEU 204 -1.19811 +218 GLN 202 ALA 205 -0.50563 +219 GLU 203 ALA 205 -1.16626 +220 GLU 203 GLN 206 -0.38982 +221 LEU 204 GLN 206 -0.86397 +222 LEU 204 VAL 207 -0.37227 +223 ALA 205 VAL 207 -0.70308 +224 SER 208 LYS 210 -0.94927 +225 SER 208 LEU 211 -0.44568 +226 GLN 209 LEU 211 -1.01983 +227 GLN 209 MET 212 -0.42947 +228 LYS 210 MET 212 -1.13949 +229 LYS 210 GLU 213 -0.42585 +230 LEU 211 GLU 213 -1.05185 +231 LEU 211 ILE 214 -0.49588 +232 MET 212 ILE 214 -1.03553 +233 MET 212 ALA 215 -0.48312 +234 GLU 213 ALA 215 -0.96525 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.49868 + 2 VAL 7 ASN 28 -0.62477 + 3 PRO 9 LYS 27 -0.43899 + 4 LEU 10 ALA 26 -0.43872 + 5 LEU 10 GLY 56 -0.30934 + 6 SER 11 ILE 25 -0.54016 + 7 SER 11 GLN 55 -0.57517 + 8 LEU 12 THR 23 -0.71673 + 9 LEU 12 LEU 54 -0.45657 + 10 GLY 13 THR 22 -0.50830 + 11 GLY 13 VAL 53 -0.67778 + 12 ILE 14 MET 21 -0.48648 + 13 ILE 14 HIS 52 -0.41809 + 14 GLU 15 VAL 20 -0.40834 + 15 THR 16 GLY 18 -0.50920 + 16 THR 16 LEU 220 -0.46060 + 17 VAL 20 ARG 60 -0.96978 + 18 PRO 32 ILE 91 -0.44777 + 19 THR 33 ASP 90 -0.56815 + 20 LYS 34 PHE 89 -0.51120 + 21 HIS 35 THR 88 -0.54245 + 22 SER 36 VAL 87 -0.53060 + 23 GLN 37 GLU 86 -0.64429 + 24 VAL 38 ILE 85 -0.92116 + 25 PHE 39 GLN 84 -0.66034 + 26 PHE 39 ARG 219 -0.50426 + 27 THR 41 ARG 80 -0.36993 + 28 THR 41 LEU 220 -0.67992 + 29 GLU 43 ASN 45 -0.63874 + 30 GLU 43 PRO 79 -0.35387 + 31 ASP 44 ALA 78 -0.42950 + 32 SER 47 ASP 73 -0.46781 + 33 ALA 48 LEU 72 -0.62784 + 34 VAL 49 ASN 71 -0.53610 + 35 VAL 49 LEU 222 -0.38845 + 36 SER 50 PHE 70 -0.47779 + 37 ILE 51 GLN 69 -0.43185 + 38 HIS 52 GLY 68 -0.51704 + 39 VAL 53 SER 66 -0.49594 + 40 LEU 54 LYS 65 -0.56285 + 41 GLN 55 ASN 64 -0.49779 + 42 ARG 60 ALA 62 -0.87676 + 43 ALA 61 ASP 63 -0.85491 + 44 PRO 79 GLY 81 -0.52396 + 45 ILE 85 LYS 102 -0.34757 + 46 GLU 86 ALA 101 -0.47865 + 47 VAL 87 SER 100 -0.46159 + 48 THR 88 VAL 99 -0.44524 + 49 PHE 89 HIS 98 -0.53768 + 50 ASP 90 LEU 97 -0.66194 + 51 ILE 91 GLY 95 -0.42512 + 52 ASP 92 ASP 94 -1.01167 + 53 ILE 96 ILE 114 -0.41807 + 54 LEU 97 THR 113 -0.52719 + 55 HIS 98 ILE 112 -0.47492 + 56 VAL 99 LYS 111 -0.51327 + 57 SER 100 GLN 110 -0.47665 + 58 ALA 101 GLU 109 -0.45012 + 59 LYS 102 LYS 108 -0.50652 + 60 ASP 103 ASN 105 -0.67731 + 61 ASP 103 SER 106 -0.45216 + 62 LYS 104 SER 106 -0.89542 + 63 LYS 115 SER 117 -0.84398 + 64 LEU 120 GLU 124 -0.31787 + 65 ASN 121 ASP 123 -0.91355 + 66 ASN 121 GLU 124 -0.44334 + 67 GLU 122 GLU 124 -1.09921 + 68 GLU 122 ILE 125 -0.40201 + 69 ASP 123 ILE 125 -1.17092 + 70 ASP 123 GLN 126 -0.49925 + 71 GLU 124 GLN 126 -1.28817 + 72 GLU 124 LYS 127 -0.56818 + 73 ILE 125 LYS 127 -1.22967 + 74 ILE 125 MET 128 -0.40861 + 75 GLN 126 MET 128 -0.93466 + 76 GLN 126 VAL 129 -0.44837 + 77 LYS 127 VAL 129 -1.30770 + 78 LYS 127 ARG 130 -0.48471 + 79 MET 128 ARG 130 -0.90359 + 80 MET 128 ASP 131 -0.39358 + 81 VAL 129 ASP 131 -0.95163 + 82 VAL 129 ALA 132 -0.35000 + 83 ARG 130 ALA 132 -0.88571 + 84 ARG 130 GLU 133 -0.46670 + 85 ASP 131 GLU 133 -1.35747 + 86 ASP 131 ALA 134 -0.55509 + 87 ALA 132 ALA 134 -1.07290 + 88 ALA 132 ASN 135 -0.51109 + 89 GLU 133 ASN 135 -0.93772 + 90 ASN 135 GLU 137 -0.90821 + 91 ASN 135 ALA 138 -0.41020 + 92 ALA 136 ALA 138 -0.97596 + 93 ALA 136 ASP 139 -0.46912 + 94 GLU 137 ASP 139 -1.25107 + 95 GLU 137 ARG 140 -0.47970 + 96 ALA 138 ARG 140 -1.11413 + 97 ALA 138 LYS 141 -0.50476 + 98 ASP 139 LYS 141 -1.24592 + 99 ASP 139 PHE 142 -0.50972 +100 ARG 140 PHE 142 -1.05179 +101 ARG 140 GLU 143 -0.39952 +102 LYS 141 GLU 143 -0.93517 +103 LYS 141 GLU 144 -0.42379 +104 PHE 142 GLU 144 -1.08492 +105 PHE 142 LEU 145 -0.41527 +106 GLU 143 LEU 145 -0.99409 +107 GLU 143 VAL 146 -0.46222 +108 GLU 144 VAL 146 -1.25755 +109 GLU 144 GLN 147 -0.51919 +110 LEU 145 GLN 147 -1.11885 +111 LEU 145 THR 148 -0.49782 +112 VAL 146 THR 148 -1.13879 +113 VAL 146 ARG 149 -0.47952 +114 GLN 147 ARG 149 -0.91351 +115 GLN 147 ASN 150 -0.42912 +116 THR 148 ASN 150 -1.05974 +117 THR 148 GLN 151 -0.46596 +118 ARG 149 GLN 151 -1.10278 +119 ARG 149 GLY 152 -0.51476 +120 ASN 150 GLY 152 -1.18738 +121 ASN 150 ASP 153 -0.44189 +122 GLN 151 ASP 153 -1.01336 +123 GLN 151 HIS 154 -0.44929 +124 GLY 152 HIS 154 -1.19814 +125 GLY 152 LEU 155 -0.53569 +126 ASP 153 LEU 155 -1.13220 +127 ASP 153 LEU 156 -0.50015 +128 HIS 154 LEU 156 -1.02642 +129 HIS 154 HIS 157 -0.49004 +130 LEU 155 HIS 157 -0.90730 +131 LEU 155 SER 158 -0.42553 +132 LEU 156 SER 158 -0.82062 +133 LEU 156 THR 159 -0.34133 +134 HIS 157 THR 159 -0.87765 +135 HIS 157 ARG 160 -0.33144 +136 SER 158 ARG 160 -0.97615 +137 SER 158 LYS 161 -0.43234 +138 THR 159 LYS 161 -1.11412 +139 THR 159 GLN 162 -0.45873 +140 ARG 160 GLN 162 -1.03033 +141 ARG 160 VAL 163 -0.32878 +142 LYS 161 VAL 163 -0.87961 +143 LYS 161 GLU 164 -0.40323 +144 GLN 162 GLU 164 -1.14943 +145 GLN 162 GLU 165 -0.50777 +146 VAL 163 GLU 165 -1.08877 +147 VAL 163 ALA 166 -0.42913 +148 GLU 164 ALA 166 -0.98996 +149 ALA 166 ASP 168 -0.76497 +150 ALA 166 LYS 169 -0.36343 +151 GLY 167 LYS 169 -0.67654 +152 PRO 171 ASP 173 -0.86605 +153 PRO 171 ASP 174 -0.38993 +154 ALA 172 ASP 174 -1.00106 +155 ALA 172 LYS 175 -0.39202 +156 ASP 173 LYS 175 -0.87338 +157 ASP 173 THR 176 -0.33981 +158 ASP 174 THR 176 -0.93834 +159 ASP 174 ALA 177 -0.42526 +160 LYS 175 ALA 177 -1.02920 +161 LYS 175 ILE 178 -0.43675 +162 THR 176 ILE 178 -0.80814 +163 THR 176 GLU 179 -0.34212 +164 ALA 177 GLU 179 -0.89580 +165 ALA 177 SER 180 -0.39975 +166 ILE 178 SER 180 -1.09689 +167 ILE 178 ALA 181 -0.54115 +168 GLU 179 ALA 181 -1.28121 +169 GLU 179 LEU 182 -0.46411 +170 SER 180 LEU 182 -1.01802 +171 SER 180 THR 183 -0.43750 +172 ALA 181 THR 183 -1.14691 +173 ALA 181 ALA 184 -0.55479 +174 LEU 182 ALA 184 -1.20728 +175 LEU 182 LEU 185 -0.48075 +176 THR 183 LEU 185 -1.00138 +177 THR 183 GLU 186 -0.38057 +178 ALA 184 GLU 186 -1.00138 +179 ALA 184 THR 187 -0.42296 +180 LEU 185 THR 187 -1.13742 +181 LEU 185 ALA 188 -0.44014 +182 GLU 186 ALA 188 -1.01514 +183 GLU 186 LEU 189 -0.30712 +184 THR 187 LEU 189 -0.95466 +185 ALA 188 LYS 190 -0.90770 +186 ASP 193 ALA 195 -0.95249 +187 ASP 193 ALA 196 -0.37532 +188 LYS 194 ALA 196 -1.04531 +189 LYS 194 ILE 197 -0.45852 +190 ALA 195 ILE 197 -1.10782 +191 ALA 195 GLU 198 -0.55750 +192 ALA 196 GLU 198 -1.25123 +193 ALA 196 ALA 199 -0.39238 +194 ILE 197 ALA 199 -0.88390 +195 ILE 197 LYS 200 -0.38695 +196 GLU 198 LYS 200 -1.10397 +197 GLU 198 MET 201 -0.48148 +198 ALA 199 MET 201 -1.06514 +199 ALA 199 GLN 202 -0.48332 +200 LYS 200 GLN 202 -1.22072 +201 LYS 200 GLU 203 -0.49113 +202 MET 201 GLU 203 -1.08746 +203 MET 201 LEU 204 -0.50900 +204 GLN 202 LEU 204 -1.19811 +205 GLN 202 ALA 205 -0.50563 +206 GLU 203 ALA 205 -1.16626 +207 GLU 203 GLN 206 -0.38982 +208 LEU 204 GLN 206 -0.86397 +209 LEU 204 VAL 207 -0.37227 +210 ALA 205 VAL 207 -0.70308 +211 SER 208 LYS 210 -0.94927 +212 SER 208 LEU 211 -0.44568 +213 GLN 209 LEU 211 -1.01983 +214 GLN 209 MET 212 -0.42947 +215 LYS 210 MET 212 -1.13949 +216 LYS 210 GLU 213 -0.42585 +217 LEU 211 GLU 213 -1.05185 +218 LEU 211 ILE 214 -0.49588 +219 MET 212 ILE 214 -1.03553 +220 MET 212 ALA 215 -0.48312 +221 GLU 213 ALA 215 -0.96525 +Helix 1 121 135 +Helix 2 136 166 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 39 91 83 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 84 90 102 96 +antiparallel beta 8 95 102 114 107 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 12 16 24 20 + beta 32 40 92 84 + beta 47 53 74 68 + beta 53 56 67 64 + beta 85 91 103 97 + beta 96 103 115 108 + helix 122 136 + helix 137 167 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 1.310255447855235E-002 1 + roznica 1.578263384752265E-002 1 + roznica 1.870517995558885E-002 1 + roznica 2.191080780229449E-002 1 + roznica 2.544207507546670E-002 1 + roznica 2.930622368809255E-002 1 + roznica 3.350086460955604E-002 1 + roznica 3.802164714227807E-002 1 + roznica 4.286186952128634E-002 1 + roznica 4.801386148748810E-002 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ALA 26 + 14 LEU 10 LYS 27 + 15 LEU 10 GLN 55 + 16 LEU 10 GLY 56 + 17 SER 11 THR 23 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 GLY 13 LEU 54 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 ILE 14 VAL 53 + 41 GLU 15 GLY 19 + 42 GLU 15 VAL 20 + 43 GLU 15 MET 21 + 44 THR 16 GLY 18 + 45 THR 16 GLY 19 + 46 THR 16 ARG 219 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 GLY 19 ALA 61 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 THR 33 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 ILE 85 + 74 GLN 37 GLU 86 + 75 VAL 38 GLN 84 + 76 VAL 38 ILE 85 + 77 VAL 38 GLU 86 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ILE 85 + 81 PHE 39 ASN 218 + 82 PHE 39 ARG 219 + 83 PHE 39 LEU 220 + 84 SER 40 ALA 42 + 85 SER 40 ARG 80 + 86 SER 40 GLY 81 + 87 SER 40 MET 82 + 88 SER 40 PRO 83 + 89 SER 40 ARG 219 + 90 SER 40 LEU 220 + 91 THR 41 GLU 43 + 92 THR 41 ARG 80 + 93 THR 41 LEU 220 + 94 THR 41 LEU 221 + 95 ALA 42 ARG 80 + 96 GLU 43 ASN 45 + 97 GLU 43 PRO 79 + 98 GLU 43 ARG 80 + 99 ASP 44 GLN 46 +100 ASP 44 PRO 77 +101 ASP 44 ALA 78 +102 ASP 44 PRO 79 +103 ASN 45 SER 47 +104 ASN 45 PRO 77 +105 GLN 46 ALA 48 +106 GLN 46 ILE 75 +107 SER 47 LEU 72 +108 SER 47 ASP 73 +109 SER 47 GLY 74 +110 SER 47 ILE 75 +111 ALA 48 ASN 71 +112 ALA 48 LEU 72 +113 ALA 48 LEU 222 +114 ALA 48 THR 223 +115 VAL 49 PHE 70 +116 VAL 49 ASN 71 +117 VAL 49 LEU 222 +118 VAL 49 THR 223 +119 SER 50 GLN 69 +120 SER 50 PHE 70 +121 SER 50 ASN 71 +122 ILE 51 GLY 68 +123 ILE 51 GLN 69 +124 HIS 52 LEU 67 +125 HIS 52 GLY 68 +126 VAL 53 LYS 65 +127 VAL 53 SER 66 +128 VAL 53 LEU 67 +129 LEU 54 ASN 64 +130 LEU 54 LYS 65 +131 LEU 54 SER 66 +132 GLN 55 ASN 64 +133 GLU 57 LYS 59 +134 ARG 58 ARG 60 +135 LYS 59 ALA 61 +136 ARG 60 ALA 62 +137 ARG 60 ASP 63 +138 ALA 61 ASP 63 +139 ALA 62 ASN 64 +140 LYS 65 LEU 67 +141 SER 66 GLY 68 +142 LEU 72 GLY 74 +143 ASP 73 ILE 75 +144 ILE 75 PRO 77 +145 ALA 78 ARG 80 +146 PRO 79 GLY 81 +147 ARG 80 MET 82 +148 GLY 81 PRO 83 +149 GLN 84 GLU 86 +150 GLN 84 LYS 102 +151 GLN 84 ASP 103 +152 ILE 85 VAL 87 +153 ILE 85 ALA 101 +154 ILE 85 LYS 102 +155 GLU 86 SER 100 +156 GLU 86 ALA 101 +157 VAL 87 VAL 99 +158 VAL 87 SER 100 +159 THR 88 HIS 98 +160 THR 88 VAL 99 +161 PHE 89 LEU 97 +162 PHE 89 HIS 98 +163 ASP 90 ILE 96 +164 ASP 90 LEU 97 +165 ILE 91 ALA 93 +166 ILE 91 ASP 94 +167 ILE 91 GLY 95 +168 ILE 91 ILE 96 +169 ILE 91 LEU 97 +170 ASP 92 ASP 94 +171 ASP 92 GLY 95 +172 ALA 93 GLY 95 +173 ASP 94 ILE 96 +174 GLY 95 LYS 115 +175 ILE 96 THR 113 +176 ILE 96 ILE 114 +177 ILE 96 LYS 115 +178 LEU 97 ILE 112 +179 LEU 97 THR 113 +180 HIS 98 LYS 111 +181 HIS 98 ILE 112 +182 HIS 98 THR 113 +183 VAL 99 GLN 110 +184 VAL 99 LYS 111 +185 SER 100 GLU 109 +186 SER 100 GLN 110 +187 ALA 101 LYS 108 +188 ALA 101 GLU 109 +189 LYS 102 LYS 104 +190 LYS 102 SER 106 +191 LYS 102 GLY 107 +192 LYS 102 LYS 108 +193 ASP 103 ASN 105 +194 ASP 103 SER 106 +195 ASP 103 GLY 107 +196 LYS 104 SER 106 +197 ASN 105 GLY 107 +198 SER 106 LYS 108 +199 ILE 114 ALA 116 +200 ILE 114 SER 117 +201 LYS 115 SER 117 +202 ALA 116 SER 118 +203 LEU 120 GLU 122 +204 LEU 120 ASP 123 +205 LEU 120 GLU 124 +206 ASN 121 ASP 123 +207 ASN 121 GLU 124 +208 GLU 122 GLU 124 +209 GLU 122 ILE 125 +210 ASP 123 ILE 125 +211 ASP 123 GLN 126 +212 ASP 123 LYS 127 +213 GLU 124 GLN 126 +214 GLU 124 LYS 127 +215 ILE 125 LYS 127 +216 ILE 125 MET 128 +217 GLN 126 MET 128 +218 GLN 126 VAL 129 +219 GLN 126 ARG 130 +220 LYS 127 VAL 129 +221 LYS 127 ARG 130 +222 MET 128 ARG 130 +223 MET 128 ASP 131 +224 VAL 129 ASP 131 +225 VAL 129 ALA 132 +226 ARG 130 ALA 132 +227 ARG 130 GLU 133 +228 ARG 130 ALA 134 +229 ASP 131 GLU 133 +230 ASP 131 ALA 134 +231 ASP 131 ASN 135 +232 ALA 132 ALA 134 +233 ALA 132 ASN 135 +234 GLU 133 ASN 135 +235 ALA 134 ALA 136 +236 ASN 135 GLU 137 +237 ASN 135 ALA 138 +238 ALA 136 ALA 138 +239 ALA 136 ASP 139 +240 GLU 137 ASP 139 +241 GLU 137 ARG 140 +242 ALA 138 ARG 140 +243 ALA 138 LYS 141 +244 ASP 139 LYS 141 +245 ASP 139 PHE 142 +246 ARG 140 PHE 142 +247 ARG 140 GLU 143 +248 LYS 141 GLU 143 +249 LYS 141 GLU 144 +250 PHE 142 GLU 144 +251 PHE 142 LEU 145 +252 GLU 143 LEU 145 +253 GLU 143 VAL 146 +254 GLU 143 GLN 147 +255 GLU 144 VAL 146 +256 GLU 144 GLN 147 +257 LEU 145 GLN 147 +258 LEU 145 THR 148 +259 LEU 145 ARG 149 +260 VAL 146 THR 148 +261 VAL 146 ARG 149 +262 VAL 146 ASN 150 +263 GLN 147 ARG 149 +264 GLN 147 ASN 150 +265 THR 148 ASN 150 +266 THR 148 GLN 151 +267 THR 148 GLY 152 +268 ARG 149 GLN 151 +269 ARG 149 GLY 152 +270 ASN 150 GLY 152 +271 ASN 150 ASP 153 +272 GLN 151 ASP 153 +273 GLN 151 HIS 154 +274 GLY 152 HIS 154 +275 GLY 152 LEU 155 +276 GLY 152 LEU 156 +277 ASP 153 LEU 155 +278 ASP 153 LEU 156 +279 ASP 153 HIS 157 +280 HIS 154 LEU 156 +281 HIS 154 HIS 157 +282 HIS 154 SER 158 +283 LEU 155 HIS 157 +284 LEU 155 SER 158 +285 LEU 155 THR 159 +286 LEU 156 SER 158 +287 LEU 156 THR 159 +288 HIS 157 THR 159 +289 HIS 157 ARG 160 +290 SER 158 ARG 160 +291 SER 158 LYS 161 +292 THR 159 LYS 161 +293 THR 159 GLN 162 +294 ARG 160 GLN 162 +295 ARG 160 VAL 163 +296 LYS 161 VAL 163 +297 LYS 161 GLU 164 +298 GLN 162 GLU 164 +299 GLN 162 GLU 165 +300 VAL 163 GLU 165 +301 VAL 163 ALA 166 +302 GLU 164 ALA 166 +303 GLU 165 GLY 167 +304 ALA 166 ASP 168 +305 ALA 166 LYS 169 +306 GLY 167 LYS 169 +307 ASP 168 LEU 170 +308 LEU 170 ALA 172 +309 LEU 170 ASP 174 +310 PRO 171 ASP 173 +311 PRO 171 ASP 174 +312 ALA 172 ASP 174 +313 ALA 172 LYS 175 +314 ASP 173 LYS 175 +315 ASP 173 THR 176 +316 ASP 174 THR 176 +317 ASP 174 ALA 177 +318 LYS 175 ALA 177 +319 LYS 175 ILE 178 +320 LYS 175 GLU 179 +321 THR 176 ILE 178 +322 THR 176 GLU 179 +323 ALA 177 GLU 179 +324 ALA 177 SER 180 +325 ALA 177 ALA 181 +326 ILE 178 SER 180 +327 ILE 178 ALA 181 +328 ILE 178 LEU 182 +329 GLU 179 ALA 181 +330 GLU 179 LEU 182 +331 SER 180 LEU 182 +332 SER 180 THR 183 +333 SER 180 ALA 184 +334 ALA 181 THR 183 +335 ALA 181 ALA 184 +336 ALA 181 LEU 185 +337 LEU 182 ALA 184 +338 LEU 182 LEU 185 +339 THR 183 LEU 185 +340 THR 183 GLU 186 +341 ALA 184 GLU 186 +342 ALA 184 THR 187 +343 LEU 185 THR 187 +344 LEU 185 ALA 188 +345 GLU 186 ALA 188 +346 GLU 186 LEU 189 +347 THR 187 LEU 189 +348 THR 187 LYS 190 +349 ALA 188 LYS 190 +350 LEU 189 GLY 191 +351 GLY 191 ASP 193 +352 GLU 192 LYS 194 +353 ASP 193 ALA 195 +354 ASP 193 ALA 196 +355 LYS 194 ALA 196 +356 LYS 194 ILE 197 +357 LYS 194 GLU 198 +358 ALA 195 ILE 197 +359 ALA 195 GLU 198 +360 ALA 196 GLU 198 +361 ALA 196 ALA 199 +362 ILE 197 ALA 199 +363 ILE 197 LYS 200 +364 GLU 198 LYS 200 +365 GLU 198 MET 201 +366 ALA 199 MET 201 +367 ALA 199 GLN 202 +368 LYS 200 GLN 202 +369 LYS 200 GLU 203 +370 LYS 200 LEU 204 +371 MET 201 GLU 203 +372 MET 201 LEU 204 +373 GLN 202 LEU 204 +374 GLN 202 ALA 205 +375 GLU 203 ALA 205 +376 GLU 203 GLN 206 +377 LEU 204 GLN 206 +378 LEU 204 VAL 207 +379 ALA 205 VAL 207 +380 ALA 205 SER 208 +381 GLN 206 SER 208 +382 VAL 207 GLN 209 +383 SER 208 LYS 210 +384 SER 208 LEU 211 +385 GLN 209 LEU 211 +386 GLN 209 MET 212 +387 LYS 210 MET 212 +388 LYS 210 GLU 213 +389 LEU 211 GLU 213 +390 LEU 211 ILE 214 +391 LEU 211 ALA 215 +392 MET 212 ILE 214 +393 MET 212 ALA 215 +394 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -206.570097069716 + VDW energy between peptide-group centers: -421.313001458919 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.53779 + 2 VAL 7 ASN 28 -0.62723 + 3 VAL 7 THR 29 -0.56772 + 4 THR 8 LYS 27 -0.37936 + 5 PRO 9 LYS 27 -0.43443 + 6 LEU 10 ALA 26 -0.43263 + 7 LEU 10 GLN 55 -0.42658 + 8 LEU 10 GLY 56 -0.33961 + 9 SER 11 ILE 25 -0.53784 + 10 SER 11 GLN 55 -0.71424 + 11 LEU 12 THR 23 -0.72877 + 12 LEU 12 LEU 24 -0.56039 + 13 LEU 12 LEU 54 -0.43153 + 14 GLY 13 THR 22 -0.41259 + 15 GLY 13 VAL 53 -0.77207 + 16 ILE 14 MET 21 -0.41752 + 17 ILE 14 HIS 52 -0.52628 + 18 GLU 15 VAL 20 -0.40852 + 19 THR 16 GLY 18 -0.50719 + 20 THR 16 LEU 220 -0.51165 + 21 GLY 19 ARG 60 -0.51183 + 22 VAL 20 LYS 59 -0.53525 + 23 VAL 20 ARG 60 -0.94486 + 24 PRO 32 ILE 91 -0.44841 + 25 THR 33 ASP 90 -0.57973 + 26 LYS 34 PHE 89 -0.51305 + 27 HIS 35 THR 88 -0.52449 + 28 SER 36 VAL 87 -0.58346 + 29 GLN 37 ILE 85 -0.30578 + 30 GLN 37 GLU 86 -0.65135 + 31 VAL 38 GLN 84 -0.52242 + 32 VAL 38 ILE 85 -0.91359 + 33 PHE 39 GLN 84 -0.85081 + 34 PHE 39 ARG 219 -0.51056 + 35 SER 40 LEU 220 -0.45892 + 36 THR 41 ARG 80 -0.36748 + 37 THR 41 LEU 220 -0.59453 + 38 GLU 43 ASN 45 -0.60918 + 39 GLU 43 PRO 79 -0.41383 + 40 ASP 44 ALA 78 -0.42157 + 41 SER 47 ASP 73 -0.46596 + 42 SER 47 GLY 74 -0.34266 + 43 ALA 48 LEU 72 -0.64067 + 44 VAL 49 ASN 71 -0.51802 + 45 VAL 49 LEU 222 -0.42050 + 46 VAL 49 THR 223 -0.40471 + 47 SER 50 PHE 70 -0.42431 + 48 ILE 51 GLN 69 -0.41313 + 49 HIS 52 GLY 68 -0.51290 + 50 VAL 53 SER 66 -0.48084 + 51 LEU 54 ASN 64 -0.35917 + 52 LEU 54 LYS 65 -0.58166 + 53 GLN 55 ASN 64 -0.42185 + 54 ARG 60 ALA 62 -0.90695 + 55 ALA 61 ASP 63 -0.87415 + 56 PRO 79 GLY 81 -0.53122 + 57 GLU 86 ALA 101 -0.45570 + 58 VAL 87 SER 100 -0.43896 + 59 THR 88 VAL 99 -0.44839 + 60 PHE 89 HIS 98 -0.53019 + 61 ASP 90 LEU 97 -0.66117 + 62 ILE 91 GLY 95 -0.42610 + 63 ILE 91 ILE 96 -0.40396 + 64 ASP 92 ASP 94 -1.02372 + 65 ILE 96 ILE 114 -0.39961 + 66 LEU 97 THR 113 -0.51659 + 67 HIS 98 ILE 112 -0.48750 + 68 VAL 99 LYS 111 -0.51843 + 69 SER 100 GLN 110 -0.47256 + 70 ALA 101 GLU 109 -0.44947 + 71 LYS 102 GLY 107 -0.40132 + 72 LYS 102 LYS 108 -0.56467 + 73 ASP 103 ASN 105 -0.75264 + 74 ASP 103 SER 106 -0.51054 + 75 LYS 104 SER 106 -0.87232 + 76 LYS 115 SER 117 -0.85825 + 77 LEU 120 GLU 124 -0.32978 + 78 ASN 121 ASP 123 -0.97042 + 79 ASN 121 GLU 124 -0.47841 + 80 GLU 122 GLU 124 -1.19240 + 81 GLU 122 ILE 125 -0.39930 + 82 ASP 123 ILE 125 -1.04399 + 83 ASP 123 GLN 126 -0.46303 + 84 GLU 124 GLN 126 -1.29168 + 85 GLU 124 LYS 127 -0.58942 + 86 ILE 125 LYS 127 -1.37193 + 87 ILE 125 MET 128 -0.43940 + 88 GLN 126 MET 128 -0.98965 + 89 GLN 126 VAL 129 -0.49152 + 90 LYS 127 VAL 129 -1.41104 + 91 LYS 127 ARG 130 -0.48787 + 92 MET 128 ARG 130 -0.83954 + 93 MET 128 ASP 131 -0.37224 + 94 VAL 129 ASP 131 -0.96262 + 95 VAL 129 ALA 132 -0.32179 + 96 ARG 130 ALA 132 -0.78384 + 97 ARG 130 GLU 133 -0.42567 + 98 ASP 131 GLU 133 -1.39526 + 99 ASP 131 ALA 134 -0.55638 +100 ALA 132 ALA 134 -1.09838 +101 ALA 132 ASN 135 -0.53649 +102 GLU 133 ASN 135 -1.02069 +103 ASN 135 GLU 137 -0.93548 +104 ASN 135 ALA 138 -0.41498 +105 ALA 136 ALA 138 -0.99412 +106 ALA 136 ASP 139 -0.50063 +107 GLU 137 ASP 139 -1.37618 +108 GLU 137 ARG 140 -0.51872 +109 ALA 138 ARG 140 -1.07064 +110 ALA 138 LYS 141 -0.51045 +111 ASP 139 LYS 141 -1.24640 +112 ASP 139 PHE 142 -0.46132 +113 ARG 140 PHE 142 -0.91131 +114 ARG 140 GLU 143 -0.38825 +115 LYS 141 GLU 143 -0.98194 +116 LYS 141 GLU 144 -0.42621 +117 PHE 142 GLU 144 -1.07957 +118 PHE 142 LEU 145 -0.43801 +119 GLU 143 LEU 145 -1.07973 +120 GLU 143 VAL 146 -0.48578 +121 GLU 144 VAL 146 -1.21414 +122 GLU 144 GLN 147 -0.51128 +123 LEU 145 GLN 147 -1.12489 +124 LEU 145 THR 148 -0.44504 +125 VAL 146 THR 148 -1.03152 +126 VAL 146 ARG 149 -0.45501 +127 GLN 147 ARG 149 -0.93431 +128 GLN 147 ASN 150 -0.44142 +129 THR 148 ASN 150 -1.11306 +130 THR 148 GLN 151 -0.50530 +131 ARG 149 GLN 151 -1.22557 +132 ARG 149 GLY 152 -0.55954 +133 ASN 150 GLY 152 -1.14265 +134 ASN 150 ASP 153 -0.42395 +135 GLN 151 ASP 153 -0.97193 +136 GLN 151 HIS 154 -0.43564 +137 GLY 152 HIS 154 -1.17033 +138 GLY 152 LEU 155 -0.53920 +139 ASP 153 LEU 155 -1.12758 +140 ASP 153 LEU 156 -0.50057 +141 HIS 154 LEU 156 -0.99729 +142 HIS 154 HIS 157 -0.48339 +143 LEU 155 HIS 157 -0.87636 +144 LEU 155 SER 158 -0.43109 +145 LEU 156 SER 158 -0.83820 +146 LEU 156 THR 159 -0.36505 +147 HIS 157 THR 159 -0.91229 +148 HIS 157 ARG 160 -0.30705 +149 SER 158 ARG 160 -0.88093 +150 SER 158 LYS 161 -0.41378 +151 THR 159 LYS 161 -1.10196 +152 THR 159 GLN 162 -0.43971 +153 ARG 160 GLN 162 -1.02501 +154 ARG 160 VAL 163 -0.31616 +155 LYS 161 VAL 163 -0.90673 +156 LYS 161 GLU 164 -0.38587 +157 GLN 162 GLU 164 -1.08471 +158 GLN 162 GLU 165 -0.47948 +159 VAL 163 GLU 165 -1.12570 +160 VAL 163 ALA 166 -0.45081 +161 GLU 164 ALA 166 -1.12956 +162 ALA 166 ASP 168 -0.77641 +163 ALA 166 LYS 169 -0.36911 +164 GLY 167 LYS 169 -0.66764 +165 PRO 171 ASP 173 -0.88179 +166 PRO 171 ASP 174 -0.39698 +167 ALA 172 ASP 174 -0.99266 +168 ALA 172 LYS 175 -0.38504 +169 ASP 173 LYS 175 -0.83161 +170 ASP 173 THR 176 -0.33586 +171 ASP 174 THR 176 -0.93294 +172 ASP 174 ALA 177 -0.38751 +173 LYS 175 ALA 177 -0.94445 +174 LYS 175 ILE 178 -0.40851 +175 THR 176 ILE 178 -0.75020 +176 THR 176 GLU 179 -0.34602 +177 ALA 177 GLU 179 -0.94266 +178 ALA 177 SER 180 -0.42672 +179 ILE 178 SER 180 -1.13746 +180 ILE 178 ALA 181 -0.58693 +181 GLU 179 ALA 181 -1.24424 +182 GLU 179 LEU 182 -0.45433 +183 SER 180 LEU 182 -1.01754 +184 SER 180 THR 183 -0.43557 +185 ALA 181 THR 183 -1.12915 +186 ALA 181 ALA 184 -0.54895 +187 LEU 182 ALA 184 -1.19872 +188 LEU 182 LEU 185 -0.48142 +189 THR 183 LEU 185 -0.99948 +190 THR 183 GLU 186 -0.38064 +191 ALA 184 GLU 186 -0.99050 +192 ALA 184 THR 187 -0.42397 +193 LEU 185 THR 187 -1.12663 +194 LEU 185 ALA 188 -0.43739 +195 GLU 186 ALA 188 -0.99274 +196 GLU 186 LEU 189 -0.31171 +197 THR 187 LEU 189 -0.97356 +198 ALA 188 LYS 190 -0.90864 +199 ASP 193 ALA 195 -0.96562 +200 ASP 193 ALA 196 -0.37429 +201 LYS 194 ALA 196 -1.02180 +202 LYS 194 ILE 197 -0.46176 +203 ALA 195 ILE 197 -1.10948 +204 ALA 195 GLU 198 -0.56926 +205 ALA 196 GLU 198 -1.27400 +206 ALA 196 ALA 199 -0.36887 +207 ILE 197 ALA 199 -0.79225 +208 ILE 197 LYS 200 -0.36129 +209 GLU 198 LYS 200 -1.08813 +210 GLU 198 MET 201 -0.46086 +211 ALA 199 MET 201 -0.97723 +212 ALA 199 GLN 202 -0.51140 +213 LYS 200 GLN 202 -1.32382 +214 LYS 200 GLU 203 -0.53583 +215 MET 201 GLU 203 -1.06196 +216 MET 201 LEU 204 -0.51208 +217 GLN 202 LEU 204 -1.13901 +218 GLN 202 ALA 205 -0.50654 +219 GLU 203 ALA 205 -1.17064 +220 GLU 203 GLN 206 -0.39380 +221 LEU 204 GLN 206 -0.87081 +222 LEU 204 VAL 207 -0.37935 +223 ALA 205 VAL 207 -0.68895 +224 SER 208 LYS 210 -0.92901 +225 SER 208 LEU 211 -0.42901 +226 GLN 209 LEU 211 -0.97313 +227 GLN 209 MET 212 -0.42402 +228 LYS 210 MET 212 -1.17780 +229 LYS 210 GLU 213 -0.43780 +230 LEU 211 GLU 213 -1.06800 +231 LEU 211 ILE 214 -0.51153 +232 MET 212 ILE 214 -1.05442 +233 MET 212 ALA 215 -0.48169 +234 GLU 213 ALA 215 -0.94768 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.53779 + 2 VAL 7 ASN 28 -0.62723 + 3 PRO 9 LYS 27 -0.43443 + 4 LEU 10 ALA 26 -0.43263 + 5 LEU 10 GLY 56 -0.33961 + 6 SER 11 ILE 25 -0.53784 + 7 SER 11 GLN 55 -0.71424 + 8 LEU 12 THR 23 -0.72877 + 9 LEU 12 LEU 54 -0.43153 + 10 GLY 13 THR 22 -0.41259 + 11 GLY 13 VAL 53 -0.77207 + 12 ILE 14 MET 21 -0.41752 + 13 ILE 14 HIS 52 -0.52628 + 14 GLU 15 VAL 20 -0.40852 + 15 THR 16 GLY 18 -0.50719 + 16 THR 16 LEU 220 -0.51165 + 17 VAL 20 ARG 60 -0.94486 + 18 PRO 32 ILE 91 -0.44841 + 19 THR 33 ASP 90 -0.57973 + 20 LYS 34 PHE 89 -0.51305 + 21 HIS 35 THR 88 -0.52449 + 22 SER 36 VAL 87 -0.58346 + 23 GLN 37 GLU 86 -0.65135 + 24 VAL 38 ILE 85 -0.91359 + 25 PHE 39 GLN 84 -0.85081 + 26 PHE 39 ARG 219 -0.51056 + 27 THR 41 ARG 80 -0.36748 + 28 THR 41 LEU 220 -0.59453 + 29 GLU 43 ASN 45 -0.60918 + 30 GLU 43 PRO 79 -0.41383 + 31 ASP 44 ALA 78 -0.42157 + 32 SER 47 ASP 73 -0.46596 + 33 ALA 48 LEU 72 -0.64067 + 34 VAL 49 ASN 71 -0.51802 + 35 VAL 49 LEU 222 -0.42050 + 36 SER 50 PHE 70 -0.42431 + 37 ILE 51 GLN 69 -0.41313 + 38 HIS 52 GLY 68 -0.51290 + 39 VAL 53 SER 66 -0.48084 + 40 LEU 54 LYS 65 -0.58166 + 41 GLN 55 ASN 64 -0.42185 + 42 ARG 60 ALA 62 -0.90695 + 43 ALA 61 ASP 63 -0.87415 + 44 PRO 79 GLY 81 -0.53122 + 45 GLU 86 ALA 101 -0.45570 + 46 VAL 87 SER 100 -0.43896 + 47 THR 88 VAL 99 -0.44839 + 48 PHE 89 HIS 98 -0.53019 + 49 ASP 90 LEU 97 -0.66117 + 50 ILE 91 GLY 95 -0.42610 + 51 ASP 92 ASP 94 -1.02372 + 52 ILE 96 ILE 114 -0.39961 + 53 LEU 97 THR 113 -0.51659 + 54 HIS 98 ILE 112 -0.48750 + 55 VAL 99 LYS 111 -0.51843 + 56 SER 100 GLN 110 -0.47256 + 57 ALA 101 GLU 109 -0.44947 + 58 LYS 102 LYS 108 -0.56467 + 59 ASP 103 ASN 105 -0.75264 + 60 ASP 103 SER 106 -0.51054 + 61 LYS 104 SER 106 -0.87232 + 62 LYS 115 SER 117 -0.85825 + 63 LEU 120 GLU 124 -0.32978 + 64 ASN 121 ASP 123 -0.97042 + 65 ASN 121 GLU 124 -0.47841 + 66 GLU 122 GLU 124 -1.19240 + 67 GLU 122 ILE 125 -0.39930 + 68 ASP 123 ILE 125 -1.04399 + 69 ASP 123 GLN 126 -0.46303 + 70 GLU 124 GLN 126 -1.29168 + 71 GLU 124 LYS 127 -0.58942 + 72 ILE 125 LYS 127 -1.37193 + 73 ILE 125 MET 128 -0.43940 + 74 GLN 126 MET 128 -0.98965 + 75 GLN 126 VAL 129 -0.49152 + 76 LYS 127 VAL 129 -1.41104 + 77 LYS 127 ARG 130 -0.48787 + 78 MET 128 ARG 130 -0.83954 + 79 MET 128 ASP 131 -0.37224 + 80 VAL 129 ASP 131 -0.96262 + 81 VAL 129 ALA 132 -0.32179 + 82 ARG 130 ALA 132 -0.78384 + 83 ARG 130 GLU 133 -0.42567 + 84 ASP 131 GLU 133 -1.39526 + 85 ASP 131 ALA 134 -0.55638 + 86 ALA 132 ALA 134 -1.09838 + 87 ALA 132 ASN 135 -0.53649 + 88 GLU 133 ASN 135 -1.02069 + 89 ASN 135 GLU 137 -0.93548 + 90 ASN 135 ALA 138 -0.41498 + 91 ALA 136 ALA 138 -0.99412 + 92 ALA 136 ASP 139 -0.50063 + 93 GLU 137 ASP 139 -1.37618 + 94 GLU 137 ARG 140 -0.51872 + 95 ALA 138 ARG 140 -1.07064 + 96 ALA 138 LYS 141 -0.51045 + 97 ASP 139 LYS 141 -1.24640 + 98 ASP 139 PHE 142 -0.46132 + 99 ARG 140 PHE 142 -0.91131 +100 ARG 140 GLU 143 -0.38825 +101 LYS 141 GLU 143 -0.98194 +102 LYS 141 GLU 144 -0.42621 +103 PHE 142 GLU 144 -1.07957 +104 PHE 142 LEU 145 -0.43801 +105 GLU 143 LEU 145 -1.07973 +106 GLU 143 VAL 146 -0.48578 +107 GLU 144 VAL 146 -1.21414 +108 GLU 144 GLN 147 -0.51128 +109 LEU 145 GLN 147 -1.12489 +110 LEU 145 THR 148 -0.44504 +111 VAL 146 THR 148 -1.03152 +112 VAL 146 ARG 149 -0.45501 +113 GLN 147 ARG 149 -0.93431 +114 GLN 147 ASN 150 -0.44142 +115 THR 148 ASN 150 -1.11306 +116 THR 148 GLN 151 -0.50530 +117 ARG 149 GLN 151 -1.22557 +118 ARG 149 GLY 152 -0.55954 +119 ASN 150 GLY 152 -1.14265 +120 ASN 150 ASP 153 -0.42395 +121 GLN 151 ASP 153 -0.97193 +122 GLN 151 HIS 154 -0.43564 +123 GLY 152 HIS 154 -1.17033 +124 GLY 152 LEU 155 -0.53920 +125 ASP 153 LEU 155 -1.12758 +126 ASP 153 LEU 156 -0.50057 +127 HIS 154 LEU 156 -0.99729 +128 HIS 154 HIS 157 -0.48339 +129 LEU 155 HIS 157 -0.87636 +130 LEU 155 SER 158 -0.43109 +131 LEU 156 SER 158 -0.83820 +132 LEU 156 THR 159 -0.36505 +133 HIS 157 THR 159 -0.91229 +134 HIS 157 ARG 160 -0.30705 +135 SER 158 ARG 160 -0.88093 +136 SER 158 LYS 161 -0.41378 +137 THR 159 LYS 161 -1.10196 +138 THR 159 GLN 162 -0.43971 +139 ARG 160 GLN 162 -1.02501 +140 ARG 160 VAL 163 -0.31616 +141 LYS 161 VAL 163 -0.90673 +142 LYS 161 GLU 164 -0.38587 +143 GLN 162 GLU 164 -1.08471 +144 GLN 162 GLU 165 -0.47948 +145 VAL 163 GLU 165 -1.12570 +146 VAL 163 ALA 166 -0.45081 +147 GLU 164 ALA 166 -1.12956 +148 ALA 166 ASP 168 -0.77641 +149 ALA 166 LYS 169 -0.36911 +150 GLY 167 LYS 169 -0.66764 +151 PRO 171 ASP 173 -0.88179 +152 PRO 171 ASP 174 -0.39698 +153 ALA 172 ASP 174 -0.99266 +154 ALA 172 LYS 175 -0.38504 +155 ASP 173 LYS 175 -0.83161 +156 ASP 173 THR 176 -0.33586 +157 ASP 174 THR 176 -0.93294 +158 ASP 174 ALA 177 -0.38751 +159 LYS 175 ALA 177 -0.94445 +160 LYS 175 ILE 178 -0.40851 +161 THR 176 ILE 178 -0.75020 +162 THR 176 GLU 179 -0.34602 +163 ALA 177 GLU 179 -0.94266 +164 ALA 177 SER 180 -0.42672 +165 ILE 178 SER 180 -1.13746 +166 ILE 178 ALA 181 -0.58693 +167 GLU 179 ALA 181 -1.24424 +168 GLU 179 LEU 182 -0.45433 +169 SER 180 LEU 182 -1.01754 +170 SER 180 THR 183 -0.43557 +171 ALA 181 THR 183 -1.12915 +172 ALA 181 ALA 184 -0.54895 +173 LEU 182 ALA 184 -1.19872 +174 LEU 182 LEU 185 -0.48142 +175 THR 183 LEU 185 -0.99948 +176 THR 183 GLU 186 -0.38064 +177 ALA 184 GLU 186 -0.99050 +178 ALA 184 THR 187 -0.42397 +179 LEU 185 THR 187 -1.12663 +180 LEU 185 ALA 188 -0.43739 +181 GLU 186 ALA 188 -0.99274 +182 GLU 186 LEU 189 -0.31171 +183 THR 187 LEU 189 -0.97356 +184 ALA 188 LYS 190 -0.90864 +185 ASP 193 ALA 195 -0.96562 +186 ASP 193 ALA 196 -0.37429 +187 LYS 194 ALA 196 -1.02180 +188 LYS 194 ILE 197 -0.46176 +189 ALA 195 ILE 197 -1.10948 +190 ALA 195 GLU 198 -0.56926 +191 ALA 196 GLU 198 -1.27400 +192 ALA 196 ALA 199 -0.36887 +193 ILE 197 ALA 199 -0.79225 +194 ILE 197 LYS 200 -0.36129 +195 GLU 198 LYS 200 -1.08813 +196 GLU 198 MET 201 -0.46086 +197 ALA 199 MET 201 -0.97723 +198 ALA 199 GLN 202 -0.51140 +199 LYS 200 GLN 202 -1.32382 +200 LYS 200 GLU 203 -0.53583 +201 MET 201 GLU 203 -1.06196 +202 MET 201 LEU 204 -0.51208 +203 GLN 202 LEU 204 -1.13901 +204 GLN 202 ALA 205 -0.50654 +205 GLU 203 ALA 205 -1.17064 +206 GLU 203 GLN 206 -0.39380 +207 LEU 204 GLN 206 -0.87081 +208 LEU 204 VAL 207 -0.37935 +209 ALA 205 VAL 207 -0.68895 +210 SER 208 LYS 210 -0.92901 +211 SER 208 LEU 211 -0.42901 +212 GLN 209 LEU 211 -0.97313 +213 GLN 209 MET 212 -0.42402 +214 LYS 210 MET 212 -1.17780 +215 LYS 210 GLU 213 -0.43780 +216 LEU 211 GLU 213 -1.06800 +217 LEU 211 ILE 214 -0.51153 +218 MET 212 ILE 214 -1.05442 +219 MET 212 ALA 215 -0.48169 +220 GLU 213 ALA 215 -0.94768 +Helix 1 121 135 +Helix 2 136 166 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 39 91 83 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 85 90 101 96 +antiparallel beta 8 95 102 114 107 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 12 16 24 20 + beta 32 40 92 84 + beta 47 53 74 68 + beta 53 56 67 64 + beta 86 91 102 97 + beta 96 103 115 108 + helix 122 136 + helix 137 167 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 5.348569847484796E-002 1 + roznica 5.924469462269411E-002 1 + roznica 6.527374490249960E-002 1 + roznica 7.155490647045193E-002 1 + roznica 7.807009669340470E-002 1 + roznica 8.480462969540481E-002 1 + roznica 9.175411727040927E-002 1 + roznica 9.892368540760366E-002 1 + roznica 0.106314181147526 1 + roznica 0.113914010997772 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ALA 26 + 14 LEU 10 LYS 27 + 15 LEU 10 GLN 55 + 16 LEU 10 GLY 56 + 17 SER 11 THR 23 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 GLY 13 LEU 54 + 36 ILE 14 MET 21 + 37 ILE 14 ILE 51 + 38 ILE 14 HIS 52 + 39 ILE 14 VAL 53 + 40 GLU 15 GLY 19 + 41 GLU 15 VAL 20 + 42 GLU 15 MET 21 + 43 THR 16 GLY 18 + 44 THR 16 GLY 19 + 45 THR 16 ARG 219 + 46 THR 16 LEU 220 + 47 THR 16 LEU 221 + 48 MET 17 GLY 19 + 49 GLY 19 LYS 59 + 50 GLY 19 ARG 60 + 51 GLY 19 ALA 61 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 THR 33 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 PRO 32 ASP 92 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 ILE 85 + 73 GLN 37 GLU 86 + 74 GLN 37 VAL 87 + 75 VAL 38 GLN 84 + 76 VAL 38 ILE 85 + 77 VAL 38 GLU 86 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ILE 85 + 81 PHE 39 ASN 218 + 82 PHE 39 ARG 219 + 83 PHE 39 LEU 220 + 84 SER 40 ALA 42 + 85 SER 40 ARG 80 + 86 SER 40 GLY 81 + 87 SER 40 MET 82 + 88 SER 40 PRO 83 + 89 SER 40 ARG 219 + 90 SER 40 LEU 220 + 91 THR 41 GLU 43 + 92 THR 41 ARG 80 + 93 THR 41 LEU 220 + 94 THR 41 LEU 221 + 95 ALA 42 ARG 80 + 96 GLU 43 ASN 45 + 97 GLU 43 PRO 79 + 98 GLU 43 ARG 80 + 99 ASP 44 GLN 46 +100 ASP 44 PRO 77 +101 ASP 44 ALA 78 +102 ASP 44 PRO 79 +103 ASN 45 SER 47 +104 ASN 45 PRO 77 +105 GLN 46 ALA 48 +106 SER 47 LEU 72 +107 SER 47 ASP 73 +108 SER 47 GLY 74 +109 SER 47 ILE 75 +110 ALA 48 ASN 71 +111 ALA 48 LEU 72 +112 ALA 48 ASP 73 +113 ALA 48 LEU 222 +114 ALA 48 THR 223 +115 VAL 49 PHE 70 +116 VAL 49 ASN 71 +117 VAL 49 LEU 222 +118 VAL 49 THR 223 +119 SER 50 GLN 69 +120 SER 50 PHE 70 +121 SER 50 ASN 71 +122 ILE 51 GLY 68 +123 ILE 51 GLN 69 +124 HIS 52 LEU 67 +125 HIS 52 GLY 68 +126 VAL 53 LYS 65 +127 VAL 53 SER 66 +128 VAL 53 LEU 67 +129 LEU 54 ASN 64 +130 LEU 54 LYS 65 +131 LEU 54 SER 66 +132 GLN 55 ASN 64 +133 GLU 57 LYS 59 +134 ARG 58 ARG 60 +135 LYS 59 ALA 61 +136 ARG 60 ALA 62 +137 ARG 60 ASP 63 +138 ALA 61 ASP 63 +139 ALA 62 ASN 64 +140 LYS 65 LEU 67 +141 SER 66 GLY 68 +142 LEU 72 GLY 74 +143 ASP 73 ILE 75 +144 ILE 75 PRO 77 +145 ALA 78 ARG 80 +146 PRO 79 GLY 81 +147 ARG 80 MET 82 +148 GLY 81 PRO 83 +149 GLN 84 GLU 86 +150 ILE 85 VAL 87 +151 ILE 85 ALA 101 +152 ILE 85 LYS 102 +153 GLU 86 SER 100 +154 GLU 86 ALA 101 +155 VAL 87 VAL 99 +156 VAL 87 SER 100 +157 THR 88 HIS 98 +158 THR 88 VAL 99 +159 PHE 89 LEU 97 +160 PHE 89 HIS 98 +161 ASP 90 ILE 96 +162 ASP 90 LEU 97 +163 ILE 91 ALA 93 +164 ILE 91 ASP 94 +165 ILE 91 GLY 95 +166 ILE 91 ILE 96 +167 ILE 91 LEU 97 +168 ASP 92 ASP 94 +169 ASP 92 GLY 95 +170 ALA 93 GLY 95 +171 ASP 94 ILE 96 +172 GLY 95 LYS 115 +173 ILE 96 THR 113 +174 ILE 96 ILE 114 +175 ILE 96 LYS 115 +176 LEU 97 ILE 112 +177 LEU 97 THR 113 +178 HIS 98 LYS 111 +179 HIS 98 ILE 112 +180 HIS 98 THR 113 +181 VAL 99 GLN 110 +182 VAL 99 LYS 111 +183 SER 100 GLU 109 +184 SER 100 GLN 110 +185 ALA 101 LYS 108 +186 ALA 101 GLU 109 +187 LYS 102 LYS 104 +188 LYS 102 SER 106 +189 LYS 102 GLY 107 +190 LYS 102 LYS 108 +191 ASP 103 ASN 105 +192 ASP 103 SER 106 +193 ASP 103 GLY 107 +194 LYS 104 SER 106 +195 ASN 105 GLY 107 +196 SER 106 LYS 108 +197 ILE 114 ALA 116 +198 ILE 114 SER 117 +199 LYS 115 SER 117 +200 ALA 116 SER 118 +201 LEU 120 GLU 122 +202 LEU 120 ASP 123 +203 LEU 120 GLU 124 +204 ASN 121 ASP 123 +205 ASN 121 GLU 124 +206 GLU 122 GLU 124 +207 GLU 122 ILE 125 +208 ASP 123 ILE 125 +209 ASP 123 GLN 126 +210 GLU 124 GLN 126 +211 GLU 124 LYS 127 +212 ILE 125 LYS 127 +213 ILE 125 MET 128 +214 GLN 126 MET 128 +215 GLN 126 VAL 129 +216 GLN 126 ARG 130 +217 LYS 127 VAL 129 +218 LYS 127 ARG 130 +219 MET 128 ARG 130 +220 MET 128 ASP 131 +221 VAL 129 ASP 131 +222 VAL 129 ALA 132 +223 ARG 130 ALA 132 +224 ARG 130 GLU 133 +225 ARG 130 ALA 134 +226 ASP 131 GLU 133 +227 ASP 131 ALA 134 +228 ASP 131 ASN 135 +229 ALA 132 ALA 134 +230 ALA 132 ASN 135 +231 GLU 133 ASN 135 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 GLU 137 ASP 139 +238 GLU 137 ARG 140 +239 GLU 137 LYS 141 +240 ALA 138 ARG 140 +241 ALA 138 LYS 141 +242 ASP 139 LYS 141 +243 ASP 139 PHE 142 +244 ARG 140 PHE 142 +245 ARG 140 GLU 143 +246 LYS 141 GLU 143 +247 LYS 141 GLU 144 +248 PHE 142 GLU 144 +249 PHE 142 LEU 145 +250 GLU 143 LEU 145 +251 GLU 143 VAL 146 +252 GLU 143 GLN 147 +253 GLU 144 VAL 146 +254 GLU 144 GLN 147 +255 LEU 145 GLN 147 +256 LEU 145 THR 148 +257 VAL 146 THR 148 +258 VAL 146 ARG 149 +259 VAL 146 ASN 150 +260 GLN 147 ARG 149 +261 GLN 147 ASN 150 +262 THR 148 ASN 150 +263 THR 148 GLN 151 +264 THR 148 GLY 152 +265 ARG 149 GLN 151 +266 ARG 149 GLY 152 +267 ARG 149 ASP 153 +268 ASN 150 GLY 152 +269 ASN 150 ASP 153 +270 GLN 151 ASP 153 +271 GLN 151 HIS 154 +272 GLY 152 HIS 154 +273 GLY 152 LEU 155 +274 GLY 152 LEU 156 +275 ASP 153 LEU 155 +276 ASP 153 LEU 156 +277 ASP 153 HIS 157 +278 HIS 154 LEU 156 +279 HIS 154 HIS 157 +280 HIS 154 SER 158 +281 LEU 155 HIS 157 +282 LEU 155 SER 158 +283 LEU 155 THR 159 +284 LEU 156 SER 158 +285 LEU 156 THR 159 +286 HIS 157 THR 159 +287 HIS 157 ARG 160 +288 SER 158 ARG 160 +289 SER 158 LYS 161 +290 THR 159 LYS 161 +291 THR 159 GLN 162 +292 ARG 160 GLN 162 +293 ARG 160 VAL 163 +294 LYS 161 VAL 163 +295 LYS 161 GLU 164 +296 GLN 162 GLU 164 +297 GLN 162 GLU 165 +298 VAL 163 GLU 165 +299 VAL 163 ALA 166 +300 GLU 164 ALA 166 +301 GLU 165 GLY 167 +302 ALA 166 ASP 168 +303 ALA 166 LYS 169 +304 GLY 167 LYS 169 +305 ASP 168 LEU 170 +306 LEU 170 ALA 172 +307 LEU 170 ASP 174 +308 PRO 171 ASP 173 +309 PRO 171 ASP 174 +310 ALA 172 ASP 174 +311 ALA 172 LYS 175 +312 ASP 173 LYS 175 +313 ASP 173 THR 176 +314 ASP 174 THR 176 +315 ASP 174 ALA 177 +316 LYS 175 ALA 177 +317 LYS 175 ILE 178 +318 LYS 175 GLU 179 +319 THR 176 ILE 178 +320 THR 176 GLU 179 +321 ALA 177 GLU 179 +322 ALA 177 SER 180 +323 ALA 177 ALA 181 +324 ILE 178 SER 180 +325 ILE 178 ALA 181 +326 ILE 178 LEU 182 +327 GLU 179 ALA 181 +328 GLU 179 LEU 182 +329 SER 180 LEU 182 +330 SER 180 THR 183 +331 SER 180 ALA 184 +332 ALA 181 THR 183 +333 ALA 181 ALA 184 +334 ALA 181 LEU 185 +335 LEU 182 ALA 184 +336 LEU 182 LEU 185 +337 THR 183 LEU 185 +338 THR 183 GLU 186 +339 ALA 184 GLU 186 +340 ALA 184 THR 187 +341 LEU 185 THR 187 +342 LEU 185 ALA 188 +343 GLU 186 ALA 188 +344 GLU 186 LEU 189 +345 THR 187 LEU 189 +346 THR 187 LYS 190 +347 ALA 188 LYS 190 +348 LEU 189 GLY 191 +349 GLY 191 ASP 193 +350 GLU 192 LYS 194 +351 ASP 193 ALA 195 +352 ASP 193 ALA 196 +353 LYS 194 ALA 196 +354 LYS 194 ILE 197 +355 LYS 194 GLU 198 +356 ALA 195 ILE 197 +357 ALA 195 GLU 198 +358 ALA 196 GLU 198 +359 ALA 196 ALA 199 +360 ILE 197 ALA 199 +361 ILE 197 LYS 200 +362 GLU 198 LYS 200 +363 GLU 198 MET 201 +364 ALA 199 MET 201 +365 ALA 199 GLN 202 +366 LYS 200 GLN 202 +367 LYS 200 GLU 203 +368 LYS 200 LEU 204 +369 MET 201 GLU 203 +370 MET 201 LEU 204 +371 MET 201 ALA 205 +372 GLN 202 LEU 204 +373 GLN 202 ALA 205 +374 GLU 203 ALA 205 +375 GLU 203 GLN 206 +376 LEU 204 GLN 206 +377 LEU 204 VAL 207 +378 ALA 205 VAL 207 +379 ALA 205 SER 208 +380 GLN 206 SER 208 +381 VAL 207 GLN 209 +382 SER 208 LYS 210 +383 SER 208 LEU 211 +384 GLN 209 LEU 211 +385 GLN 209 MET 212 +386 LYS 210 MET 212 +387 LYS 210 GLU 213 +388 LEU 211 GLU 213 +389 LEU 211 ILE 214 +390 LEU 211 ALA 215 +391 MET 212 ILE 214 +392 MET 212 ALA 215 +393 GLU 213 ALA 215 + Hairpins: + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -206.978297905417 + VDW energy between peptide-group centers: -414.363835174203 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.58914 + 2 VAL 7 ASN 28 -0.63185 + 3 VAL 7 THR 29 -0.56062 + 4 THR 8 LYS 27 -0.37429 + 5 PRO 9 LYS 27 -0.42810 + 6 LEU 10 ALA 26 -0.42669 + 7 LEU 10 GLN 55 -0.46512 + 8 LEU 10 GLY 56 -0.36883 + 9 SER 11 ILE 25 -0.53400 + 10 SER 11 GLN 55 -0.87897 + 11 LEU 12 THR 23 -0.74286 + 12 LEU 12 LEU 24 -0.58908 + 13 LEU 12 LEU 54 -0.39288 + 14 GLY 13 VAL 53 -0.90965 + 15 ILE 14 MET 21 -0.30655 + 16 ILE 14 HIS 52 -0.65962 + 17 GLU 15 VAL 20 -0.42721 + 18 THR 16 GLY 18 -0.52889 + 19 THR 16 LEU 220 -0.55896 + 20 GLY 19 ARG 60 -0.50640 + 21 VAL 20 LYS 59 -0.53525 + 22 VAL 20 ARG 60 -0.91226 + 23 PRO 32 ILE 91 -0.44663 + 24 THR 33 ASP 90 -0.59585 + 25 LYS 34 PHE 89 -0.51212 + 26 HIS 35 THR 88 -0.50815 + 27 SER 36 VAL 87 -0.62086 + 28 GLN 37 ILE 85 -0.47819 + 29 GLN 37 GLU 86 -0.61426 + 30 VAL 38 GLN 84 -0.49394 + 31 VAL 38 ILE 85 -0.72916 + 32 PHE 39 GLN 84 -0.95732 + 33 PHE 39 ARG 219 -0.51804 + 34 SER 40 LEU 220 -0.35163 + 35 THR 41 ARG 80 -0.36367 + 36 THR 41 LEU 220 -0.51160 + 37 GLU 43 ASN 45 -0.57282 + 38 GLU 43 PRO 79 -0.51919 + 39 ASP 44 ALA 78 -0.40827 + 40 SER 47 ASP 73 -0.46694 + 41 SER 47 GLY 74 -0.38523 + 42 ALA 48 ASN 71 -0.33601 + 43 ALA 48 LEU 72 -0.62215 + 44 VAL 49 ASN 71 -0.47870 + 45 VAL 49 LEU 222 -0.44347 + 46 VAL 49 THR 223 -0.56266 + 47 SER 50 PHE 70 -0.39470 + 48 ILE 51 GLN 69 -0.41012 + 49 HIS 52 GLY 68 -0.51469 + 50 VAL 53 SER 66 -0.47846 + 51 LEU 54 ASN 64 -0.37583 + 52 LEU 54 LYS 65 -0.60011 + 53 GLN 55 ASN 64 -0.36369 + 54 ARG 60 ALA 62 -0.95033 + 55 ALA 61 ASP 63 -0.89885 + 56 PRO 79 GLY 81 -0.54009 + 57 GLU 86 ALA 101 -0.43334 + 58 VAL 87 SER 100 -0.41398 + 59 THR 88 VAL 99 -0.45483 + 60 PHE 89 HIS 98 -0.52726 + 61 ASP 90 LEU 97 -0.66202 + 62 ILE 91 GLY 95 -0.43068 + 63 ILE 91 ILE 96 -0.41238 + 64 ASP 92 ASP 94 -1.04418 + 65 ILE 96 ILE 114 -0.38849 + 66 LEU 97 THR 113 -0.51138 + 67 HIS 98 ILE 112 -0.50004 + 68 VAL 99 LYS 111 -0.51942 + 69 SER 100 GLN 110 -0.46950 + 70 ALA 101 GLU 109 -0.44891 + 71 LYS 102 GLY 107 -0.48293 + 72 LYS 102 LYS 108 -0.64062 + 73 ASP 103 ASN 105 -0.83840 + 74 ASP 103 SER 106 -0.56912 + 75 LYS 104 SER 106 -0.82894 + 76 LYS 115 SER 117 -0.88568 + 77 LEU 120 GLU 124 -0.34846 + 78 ASN 121 ASP 123 -1.04730 + 79 ASN 121 GLU 124 -0.53969 + 80 GLU 122 GLU 124 -1.36391 + 81 GLU 122 ILE 125 -0.39441 + 82 ASP 123 ILE 125 -0.88362 + 83 ASP 123 GLN 126 -0.40968 + 84 GLU 124 GLN 126 -1.27010 + 85 GLU 124 LYS 127 -0.60359 + 86 ILE 125 LYS 127 -1.51308 + 87 ILE 125 MET 128 -0.47616 + 88 GLN 126 MET 128 -1.07963 + 89 GLN 126 VAL 129 -0.56203 + 90 LYS 127 VAL 129 -1.45386 + 91 LYS 127 ARG 130 -0.49372 + 92 MET 128 ARG 130 -0.78701 + 93 MET 128 ASP 131 -0.35786 + 94 VAL 129 ASP 131 -0.96790 + 95 ARG 130 ALA 132 -0.65149 + 96 ARG 130 GLU 133 -0.36650 + 97 ASP 131 GLU 133 -1.41142 + 98 ASP 131 ALA 134 -0.55145 + 99 ALA 132 ALA 134 -1.12185 +100 ALA 132 ASN 135 -0.58065 +101 GLU 133 ASN 135 -1.17927 +102 ASN 135 GLU 137 -0.95923 +103 ASN 135 ALA 138 -0.41717 +104 ALA 136 ALA 138 -1.00973 +105 ALA 136 ASP 139 -0.54687 +106 GLU 137 ASP 139 -1.59289 +107 GLU 137 ARG 140 -0.58180 +108 ALA 138 ARG 140 -1.01319 +109 ALA 138 LYS 141 -0.51925 +110 ASP 139 LYS 141 -1.24683 +111 ASP 139 PHE 142 -0.39669 +112 ARG 140 PHE 142 -0.74278 +113 ARG 140 GLU 143 -0.37054 +114 LYS 141 GLU 143 -1.04664 +115 LYS 141 GLU 144 -0.43036 +116 PHE 142 GLU 144 -1.05954 +117 PHE 142 LEU 145 -0.47073 +118 GLU 143 LEU 145 -1.21672 +119 GLU 143 VAL 146 -0.52072 +120 GLU 144 VAL 146 -1.14279 +121 GLU 144 GLN 147 -0.49999 +122 LEU 145 GLN 147 -1.14144 +123 LEU 145 THR 148 -0.37686 +124 VAL 146 THR 148 -0.88712 +125 VAL 146 ARG 149 -0.42116 +126 GLN 147 ARG 149 -0.95816 +127 GLN 147 ASN 150 -0.45737 +128 THR 148 ASN 150 -1.16907 +129 THR 148 GLN 151 -0.56507 +130 ARG 149 GLN 151 -1.45640 +131 ARG 149 GLY 152 -0.63451 +132 ASN 150 GLY 152 -1.08327 +133 ASN 150 ASP 153 -0.39989 +134 GLN 151 ASP 153 -0.92229 +135 GLN 151 HIS 154 -0.41779 +136 GLY 152 HIS 154 -1.14330 +137 GLY 152 LEU 155 -0.54478 +138 ASP 153 LEU 155 -1.12285 +139 ASP 153 LEU 156 -0.49986 +140 HIS 154 LEU 156 -0.95674 +141 HIS 154 HIS 157 -0.47404 +142 LEU 155 HIS 157 -0.84050 +143 LEU 155 SER 158 -0.43610 +144 LEU 156 SER 158 -0.85512 +145 LEU 156 THR 159 -0.39830 +146 HIS 157 THR 159 -0.94115 +147 SER 158 ARG 160 -0.75577 +148 SER 158 LYS 161 -0.38946 +149 THR 159 LYS 161 -1.08239 +150 THR 159 GLN 162 -0.41878 +151 ARG 160 GLN 162 -0.97230 +152 LYS 161 VAL 163 -0.95017 +153 LYS 161 GLU 164 -0.35908 +154 GLN 162 GLU 164 -0.96176 +155 GLN 162 GLU 165 -0.43424 +156 VAL 163 GLU 165 -1.17111 +157 VAL 163 ALA 166 -0.48093 +158 GLU 164 ALA 166 -1.37797 +159 ALA 166 ASP 168 -0.79289 +160 ALA 166 LYS 169 -0.37760 +161 GLY 167 LYS 169 -0.65662 +162 PRO 171 ASP 173 -0.90408 +163 PRO 171 ASP 174 -0.40831 +164 ALA 172 ASP 174 -0.98283 +165 ALA 172 LYS 175 -0.37747 +166 ASP 173 LYS 175 -0.78342 +167 ASP 173 THR 176 -0.32699 +168 ASP 174 THR 176 -0.92652 +169 ASP 174 ALA 177 -0.35225 +170 LYS 175 ALA 177 -0.86206 +171 LYS 175 ILE 178 -0.38791 +172 THR 176 ILE 178 -0.72333 +173 THR 176 GLU 179 -0.35492 +174 ALA 177 GLU 179 -0.98913 +175 ALA 177 SER 180 -0.45557 +176 ILE 178 SER 180 -1.16232 +177 ILE 178 ALA 181 -0.62022 +178 GLU 179 ALA 181 -1.19961 +179 GLU 179 LEU 182 -0.44306 +180 SER 180 LEU 182 -1.01363 +181 SER 180 THR 183 -0.43240 +182 ALA 181 THR 183 -1.11278 +183 ALA 181 ALA 184 -0.54215 +184 LEU 182 ALA 184 -1.18248 +185 LEU 182 LEU 185 -0.48339 +186 THR 183 LEU 185 -1.00212 +187 THR 183 GLU 186 -0.38242 +188 ALA 184 GLU 186 -0.97704 +189 ALA 184 THR 187 -0.42613 +190 LEU 185 THR 187 -1.11029 +191 LEU 185 ALA 188 -0.43304 +192 GLU 186 ALA 188 -0.96299 +193 GLU 186 LEU 189 -0.31771 +194 THR 187 LEU 189 -1.00095 +195 ALA 188 LYS 190 -0.91006 +196 ASP 193 ALA 195 -0.98535 +197 ASP 193 ALA 196 -0.37239 +198 LYS 194 ALA 196 -0.98278 +199 LYS 194 ILE 197 -0.46682 +200 ALA 195 ILE 197 -1.12282 +201 ALA 195 GLU 198 -0.59246 +202 ALA 196 GLU 198 -1.29820 +203 ALA 196 ALA 199 -0.34788 +204 ILE 197 ALA 199 -0.70966 +205 ILE 197 LYS 200 -0.33529 +206 GLU 198 LYS 200 -1.03480 +207 GLU 198 MET 201 -0.44069 +208 ALA 199 MET 201 -0.92532 +209 ALA 199 GLN 202 -0.54696 +210 LYS 200 GLN 202 -1.43487 +211 LYS 200 GLU 203 -0.58393 +212 MET 201 GLU 203 -1.02215 +213 MET 201 LEU 204 -0.50375 +214 GLN 202 LEU 204 -1.07522 +215 GLN 202 ALA 205 -0.50842 +216 GLU 203 ALA 205 -1.17082 +217 GLU 203 GLN 206 -0.39892 +218 LEU 204 GLN 206 -0.88216 +219 LEU 204 VAL 207 -0.38752 +220 ALA 205 VAL 207 -0.66955 +221 SER 208 LYS 210 -0.90691 +222 SER 208 LEU 211 -0.40886 +223 GLN 209 LEU 211 -0.91816 +224 GLN 209 MET 212 -0.41577 +225 LYS 210 MET 212 -1.21967 +226 LYS 210 GLU 213 -0.45275 +227 LEU 211 GLU 213 -1.09058 +228 LEU 211 ILE 214 -0.53105 +229 MET 212 ILE 214 -1.07441 +230 MET 212 ALA 215 -0.47930 +231 GLU 213 ALA 215 -0.92115 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.58914 + 2 VAL 7 ASN 28 -0.63185 + 3 PRO 9 LYS 27 -0.42810 + 4 LEU 10 ALA 26 -0.42669 + 5 LEU 10 GLY 56 -0.36883 + 6 SER 11 ILE 25 -0.53400 + 7 SER 11 GLN 55 -0.87897 + 8 LEU 12 THR 23 -0.74286 + 9 LEU 12 LEU 54 -0.39288 + 10 GLY 13 VAL 53 -0.90965 + 11 ILE 14 MET 21 -0.30655 + 12 ILE 14 HIS 52 -0.65962 + 13 GLU 15 VAL 20 -0.42721 + 14 THR 16 GLY 18 -0.52889 + 15 THR 16 LEU 220 -0.55896 + 16 VAL 20 ARG 60 -0.91226 + 17 PRO 32 ILE 91 -0.44663 + 18 THR 33 ASP 90 -0.59585 + 19 LYS 34 PHE 89 -0.51212 + 20 HIS 35 THR 88 -0.50815 + 21 SER 36 VAL 87 -0.62086 + 22 GLN 37 GLU 86 -0.61426 + 23 VAL 38 ILE 85 -0.72916 + 24 PHE 39 GLN 84 -0.95732 + 25 PHE 39 ARG 219 -0.51804 + 26 THR 41 ARG 80 -0.36367 + 27 THR 41 LEU 220 -0.51160 + 28 GLU 43 ASN 45 -0.57282 + 29 GLU 43 PRO 79 -0.51919 + 30 ASP 44 ALA 78 -0.40827 + 31 SER 47 ASP 73 -0.46694 + 32 ALA 48 LEU 72 -0.62215 + 33 VAL 49 ASN 71 -0.47870 + 34 VAL 49 THR 223 -0.56266 + 35 SER 50 PHE 70 -0.39470 + 36 ILE 51 GLN 69 -0.41012 + 37 HIS 52 GLY 68 -0.51469 + 38 VAL 53 SER 66 -0.47846 + 39 LEU 54 LYS 65 -0.60011 + 40 GLN 55 ASN 64 -0.36369 + 41 ARG 60 ALA 62 -0.95033 + 42 ALA 61 ASP 63 -0.89885 + 43 PRO 79 GLY 81 -0.54009 + 44 GLU 86 ALA 101 -0.43334 + 45 VAL 87 SER 100 -0.41398 + 46 THR 88 VAL 99 -0.45483 + 47 PHE 89 HIS 98 -0.52726 + 48 ASP 90 LEU 97 -0.66202 + 49 ILE 91 GLY 95 -0.43068 + 50 ASP 92 ASP 94 -1.04418 + 51 ILE 96 ILE 114 -0.38849 + 52 LEU 97 THR 113 -0.51138 + 53 HIS 98 ILE 112 -0.50004 + 54 VAL 99 LYS 111 -0.51942 + 55 SER 100 GLN 110 -0.46950 + 56 ALA 101 GLU 109 -0.44891 + 57 LYS 102 LYS 108 -0.64062 + 58 ASP 103 ASN 105 -0.83840 + 59 ASP 103 SER 106 -0.56912 + 60 LYS 104 SER 106 -0.82894 + 61 LYS 115 SER 117 -0.88568 + 62 LEU 120 GLU 124 -0.34846 + 63 ASN 121 ASP 123 -1.04730 + 64 ASN 121 GLU 124 -0.53969 + 65 GLU 122 GLU 124 -1.36391 + 66 GLU 122 ILE 125 -0.39441 + 67 ASP 123 ILE 125 -0.88362 + 68 ASP 123 GLN 126 -0.40968 + 69 GLU 124 GLN 126 -1.27010 + 70 GLU 124 LYS 127 -0.60359 + 71 ILE 125 LYS 127 -1.51308 + 72 ILE 125 MET 128 -0.47616 + 73 GLN 126 MET 128 -1.07963 + 74 GLN 126 VAL 129 -0.56203 + 75 LYS 127 VAL 129 -1.45386 + 76 LYS 127 ARG 130 -0.49372 + 77 MET 128 ARG 130 -0.78701 + 78 MET 128 ASP 131 -0.35786 + 79 VAL 129 ASP 131 -0.96790 + 80 ARG 130 ALA 132 -0.65149 + 81 ARG 130 GLU 133 -0.36650 + 82 ASP 131 GLU 133 -1.41142 + 83 ASP 131 ALA 134 -0.55145 + 84 ALA 132 ALA 134 -1.12185 + 85 ALA 132 ASN 135 -0.58065 + 86 GLU 133 ASN 135 -1.17927 + 87 ASN 135 GLU 137 -0.95923 + 88 ASN 135 ALA 138 -0.41717 + 89 ALA 136 ALA 138 -1.00973 + 90 ALA 136 ASP 139 -0.54687 + 91 GLU 137 ASP 139 -1.59289 + 92 GLU 137 ARG 140 -0.58180 + 93 ALA 138 ARG 140 -1.01319 + 94 ALA 138 LYS 141 -0.51925 + 95 ASP 139 LYS 141 -1.24683 + 96 ASP 139 PHE 142 -0.39669 + 97 ARG 140 PHE 142 -0.74278 + 98 ARG 140 GLU 143 -0.37054 + 99 LYS 141 GLU 143 -1.04664 +100 LYS 141 GLU 144 -0.43036 +101 PHE 142 GLU 144 -1.05954 +102 PHE 142 LEU 145 -0.47073 +103 GLU 143 LEU 145 -1.21672 +104 GLU 143 VAL 146 -0.52072 +105 GLU 144 VAL 146 -1.14279 +106 GLU 144 GLN 147 -0.49999 +107 LEU 145 GLN 147 -1.14144 +108 LEU 145 THR 148 -0.37686 +109 VAL 146 THR 148 -0.88712 +110 VAL 146 ARG 149 -0.42116 +111 GLN 147 ARG 149 -0.95816 +112 GLN 147 ASN 150 -0.45737 +113 THR 148 ASN 150 -1.16907 +114 THR 148 GLN 151 -0.56507 +115 ARG 149 GLN 151 -1.45640 +116 ARG 149 GLY 152 -0.63451 +117 ASN 150 GLY 152 -1.08327 +118 ASN 150 ASP 153 -0.39989 +119 GLN 151 ASP 153 -0.92229 +120 GLN 151 HIS 154 -0.41779 +121 GLY 152 HIS 154 -1.14330 +122 GLY 152 LEU 155 -0.54478 +123 ASP 153 LEU 155 -1.12285 +124 ASP 153 LEU 156 -0.49986 +125 HIS 154 LEU 156 -0.95674 +126 HIS 154 HIS 157 -0.47404 +127 LEU 155 HIS 157 -0.84050 +128 LEU 155 SER 158 -0.43610 +129 LEU 156 SER 158 -0.85512 +130 LEU 156 THR 159 -0.39830 +131 HIS 157 THR 159 -0.94115 +132 SER 158 ARG 160 -0.75577 +133 SER 158 LYS 161 -0.38946 +134 THR 159 LYS 161 -1.08239 +135 THR 159 GLN 162 -0.41878 +136 ARG 160 GLN 162 -0.97230 +137 LYS 161 VAL 163 -0.95017 +138 LYS 161 GLU 164 -0.35908 +139 GLN 162 GLU 164 -0.96176 +140 GLN 162 GLU 165 -0.43424 +141 VAL 163 GLU 165 -1.17111 +142 VAL 163 ALA 166 -0.48093 +143 GLU 164 ALA 166 -1.37797 +144 ALA 166 ASP 168 -0.79289 +145 ALA 166 LYS 169 -0.37760 +146 GLY 167 LYS 169 -0.65662 +147 PRO 171 ASP 173 -0.90408 +148 PRO 171 ASP 174 -0.40831 +149 ALA 172 ASP 174 -0.98283 +150 ALA 172 LYS 175 -0.37747 +151 ASP 173 LYS 175 -0.78342 +152 ASP 173 THR 176 -0.32699 +153 ASP 174 THR 176 -0.92652 +154 ASP 174 ALA 177 -0.35225 +155 LYS 175 ALA 177 -0.86206 +156 LYS 175 ILE 178 -0.38791 +157 THR 176 ILE 178 -0.72333 +158 THR 176 GLU 179 -0.35492 +159 ALA 177 GLU 179 -0.98913 +160 ALA 177 SER 180 -0.45557 +161 ILE 178 SER 180 -1.16232 +162 ILE 178 ALA 181 -0.62022 +163 GLU 179 ALA 181 -1.19961 +164 GLU 179 LEU 182 -0.44306 +165 SER 180 LEU 182 -1.01363 +166 SER 180 THR 183 -0.43240 +167 ALA 181 THR 183 -1.11278 +168 ALA 181 ALA 184 -0.54215 +169 LEU 182 ALA 184 -1.18248 +170 LEU 182 LEU 185 -0.48339 +171 THR 183 LEU 185 -1.00212 +172 THR 183 GLU 186 -0.38242 +173 ALA 184 GLU 186 -0.97704 +174 ALA 184 THR 187 -0.42613 +175 LEU 185 THR 187 -1.11029 +176 LEU 185 ALA 188 -0.43304 +177 GLU 186 ALA 188 -0.96299 +178 GLU 186 LEU 189 -0.31771 +179 THR 187 LEU 189 -1.00095 +180 ALA 188 LYS 190 -0.91006 +181 ASP 193 ALA 195 -0.98535 +182 ASP 193 ALA 196 -0.37239 +183 LYS 194 ALA 196 -0.98278 +184 LYS 194 ILE 197 -0.46682 +185 ALA 195 ILE 197 -1.12282 +186 ALA 195 GLU 198 -0.59246 +187 ALA 196 GLU 198 -1.29820 +188 ALA 196 ALA 199 -0.34788 +189 ILE 197 ALA 199 -0.70966 +190 ILE 197 LYS 200 -0.33529 +191 GLU 198 LYS 200 -1.03480 +192 GLU 198 MET 201 -0.44069 +193 ALA 199 MET 201 -0.92532 +194 ALA 199 GLN 202 -0.54696 +195 LYS 200 GLN 202 -1.43487 +196 LYS 200 GLU 203 -0.58393 +197 MET 201 GLU 203 -1.02215 +198 MET 201 LEU 204 -0.50375 +199 GLN 202 LEU 204 -1.07522 +200 GLN 202 ALA 205 -0.50842 +201 GLU 203 ALA 205 -1.17082 +202 GLU 203 GLN 206 -0.39892 +203 LEU 204 GLN 206 -0.88216 +204 LEU 204 VAL 207 -0.38752 +205 ALA 205 VAL 207 -0.66955 +206 SER 208 LYS 210 -0.90691 +207 SER 208 LEU 211 -0.40886 +208 GLN 209 LEU 211 -0.91816 +209 GLN 209 MET 212 -0.41577 +210 LYS 210 MET 212 -1.21967 +211 LYS 210 GLU 213 -0.45275 +212 LEU 211 GLU 213 -1.09058 +213 LEU 211 ILE 214 -0.53105 +214 MET 212 ILE 214 -1.07441 +215 MET 212 ALA 215 -0.47930 +216 GLU 213 ALA 215 -0.92115 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 39 91 83 +antiparallel beta 4 46 52 73 67 +antiparallel beta 5 52 55 66 63 +antiparallel beta 6 85 90 101 96 +antiparallel beta 7 95 102 114 107 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 40 92 84 + beta 47 53 74 68 + beta 53 56 67 64 + beta 86 91 102 97 + beta 96 103 115 108 + helix 122 133 + helix 136 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.121742032324815 1 + roznica 0.129728276303035 1 + roznica 0.137838660201364 1 + roznica 0.146036430965365 1 + roznica 0.154284706629916 1 + roznica 0.162549478067909 1 + roznica 0.170803595169213 1 + roznica 0.179030738037082 1 + roznica 0.187225793172845 1 + roznica 0.195390302187430 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 ILE 25 + 29 LEU 12 VAL 53 + 30 LEU 12 LEU 54 + 31 LEU 12 GLN 55 + 32 GLY 13 MET 21 + 33 GLY 13 THR 22 + 34 GLY 13 THR 23 + 35 GLY 13 HIS 52 + 36 GLY 13 VAL 53 + 37 GLY 13 LEU 54 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 MET 17 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 ARG 219 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 THR 30 PRO 32 + 60 ILE 31 THR 33 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 PRO 32 ASP 92 + 66 THR 33 PHE 89 + 67 THR 33 ASP 90 + 68 LYS 34 THR 88 + 69 LYS 34 PHE 89 + 70 HIS 35 VAL 87 + 71 HIS 35 THR 88 + 72 SER 36 GLU 86 + 73 SER 36 VAL 87 + 74 GLN 37 GLN 84 + 75 GLN 37 ILE 85 + 76 GLN 37 GLU 86 + 77 GLN 37 VAL 87 + 78 VAL 38 GLN 84 + 79 VAL 38 ILE 85 + 80 VAL 38 GLU 86 + 81 PHE 39 PRO 83 + 82 PHE 39 GLN 84 + 83 PHE 39 ASN 218 + 84 PHE 39 ARG 219 + 85 PHE 39 LEU 220 + 86 SER 40 ALA 42 + 87 SER 40 ARG 80 + 88 SER 40 GLY 81 + 89 SER 40 MET 82 + 90 SER 40 PRO 83 + 91 SER 40 ARG 219 + 92 SER 40 LEU 220 + 93 THR 41 GLU 43 + 94 THR 41 ARG 80 + 95 THR 41 LEU 220 + 96 THR 41 LEU 221 + 97 ALA 42 ARG 80 + 98 GLU 43 ASN 45 + 99 GLU 43 PRO 79 +100 GLU 43 ARG 80 +101 ASP 44 GLN 46 +102 ASP 44 PRO 77 +103 ASP 44 ALA 78 +104 ASP 44 PRO 79 +105 ASN 45 SER 47 +106 ASN 45 PRO 77 +107 GLN 46 ALA 48 +108 SER 47 LEU 72 +109 SER 47 ASP 73 +110 SER 47 GLY 74 +111 SER 47 ILE 75 +112 ALA 48 ASN 71 +113 ALA 48 LEU 72 +114 ALA 48 ASP 73 +115 ALA 48 LEU 222 +116 ALA 48 THR 223 +117 VAL 49 PHE 70 +118 VAL 49 ASN 71 +119 VAL 49 LEU 222 +120 VAL 49 THR 223 +121 SER 50 GLN 69 +122 SER 50 PHE 70 +123 SER 50 ASN 71 +124 ILE 51 GLY 68 +125 ILE 51 GLN 69 +126 HIS 52 SER 66 +127 HIS 52 LEU 67 +128 HIS 52 GLY 68 +129 VAL 53 LYS 65 +130 VAL 53 SER 66 +131 VAL 53 LEU 67 +132 LEU 54 ASN 64 +133 LEU 54 LYS 65 +134 LEU 54 SER 66 +135 GLN 55 ASN 64 +136 GLU 57 LYS 59 +137 ARG 58 ARG 60 +138 LYS 59 ALA 61 +139 ARG 60 ALA 62 +140 ARG 60 ASP 63 +141 ALA 61 ASP 63 +142 ALA 62 ASN 64 +143 LYS 65 LEU 67 +144 SER 66 GLY 68 +145 LEU 72 GLY 74 +146 ASP 73 ILE 75 +147 ILE 75 PRO 77 +148 ALA 78 ARG 80 +149 PRO 79 GLY 81 +150 ARG 80 MET 82 +151 GLY 81 PRO 83 +152 GLN 84 GLU 86 +153 ILE 85 VAL 87 +154 ILE 85 ALA 101 +155 GLU 86 SER 100 +156 GLU 86 ALA 101 +157 VAL 87 VAL 99 +158 VAL 87 SER 100 +159 THR 88 HIS 98 +160 THR 88 VAL 99 +161 PHE 89 LEU 97 +162 PHE 89 HIS 98 +163 ASP 90 ILE 96 +164 ASP 90 LEU 97 +165 ILE 91 ALA 93 +166 ILE 91 ASP 94 +167 ILE 91 GLY 95 +168 ILE 91 ILE 96 +169 ILE 91 LEU 97 +170 ASP 92 ASP 94 +171 ASP 92 GLY 95 +172 ALA 93 GLY 95 +173 ASP 94 ILE 96 +174 GLY 95 LYS 115 +175 ILE 96 THR 113 +176 ILE 96 ILE 114 +177 ILE 96 LYS 115 +178 LEU 97 ILE 112 +179 LEU 97 THR 113 +180 HIS 98 LYS 111 +181 HIS 98 ILE 112 +182 HIS 98 THR 113 +183 VAL 99 GLN 110 +184 VAL 99 LYS 111 +185 SER 100 GLU 109 +186 SER 100 GLN 110 +187 ALA 101 LYS 108 +188 ALA 101 GLU 109 +189 LYS 102 LYS 104 +190 LYS 102 SER 106 +191 LYS 102 GLY 107 +192 LYS 102 LYS 108 +193 ASP 103 ASN 105 +194 ASP 103 SER 106 +195 ASP 103 GLY 107 +196 LYS 104 SER 106 +197 ASN 105 GLY 107 +198 SER 106 LYS 108 +199 ILE 114 ALA 116 +200 ILE 114 SER 117 +201 LYS 115 SER 117 +202 ALA 116 SER 118 +203 LEU 120 GLU 122 +204 LEU 120 ASP 123 +205 LEU 120 GLU 124 +206 ASN 121 ASP 123 +207 ASN 121 GLU 124 +208 GLU 122 GLU 124 +209 GLU 122 ILE 125 +210 ASP 123 ILE 125 +211 ASP 123 GLN 126 +212 GLU 124 GLN 126 +213 GLU 124 LYS 127 +214 ILE 125 LYS 127 +215 ILE 125 MET 128 +216 ILE 125 VAL 129 +217 GLN 126 MET 128 +218 GLN 126 VAL 129 +219 GLN 126 ARG 130 +220 LYS 127 VAL 129 +221 LYS 127 ARG 130 +222 MET 128 ARG 130 +223 MET 128 ASP 131 +224 VAL 129 ASP 131 +225 VAL 129 ALA 132 +226 ARG 130 ALA 132 +227 ARG 130 GLU 133 +228 ASP 131 GLU 133 +229 ASP 131 ALA 134 +230 ASP 131 ASN 135 +231 ALA 132 ALA 134 +232 ALA 132 ASN 135 +233 GLU 133 ASN 135 +234 ALA 134 ALA 136 +235 ASN 135 GLU 137 +236 ASN 135 ALA 138 +237 ALA 136 ALA 138 +238 ALA 136 ASP 139 +239 ALA 136 ARG 140 +240 GLU 137 ASP 139 +241 GLU 137 ARG 140 +242 GLU 137 LYS 141 +243 ALA 138 ARG 140 +244 ALA 138 LYS 141 +245 ASP 139 LYS 141 +246 ASP 139 PHE 142 +247 ARG 140 PHE 142 +248 ARG 140 GLU 143 +249 LYS 141 GLU 143 +250 LYS 141 GLU 144 +251 PHE 142 GLU 144 +252 PHE 142 LEU 145 +253 GLU 143 LEU 145 +254 GLU 143 VAL 146 +255 GLU 143 GLN 147 +256 GLU 144 VAL 146 +257 GLU 144 GLN 147 +258 LEU 145 GLN 147 +259 LEU 145 THR 148 +260 VAL 146 THR 148 +261 VAL 146 ARG 149 +262 VAL 146 ASN 150 +263 GLN 147 ARG 149 +264 GLN 147 ASN 150 +265 THR 148 ASN 150 +266 THR 148 GLN 151 +267 THR 148 GLY 152 +268 ARG 149 GLN 151 +269 ARG 149 GLY 152 +270 ARG 149 ASP 153 +271 ASN 150 GLY 152 +272 ASN 150 ASP 153 +273 GLN 151 ASP 153 +274 GLN 151 HIS 154 +275 GLY 152 HIS 154 +276 GLY 152 LEU 155 +277 GLY 152 LEU 156 +278 ASP 153 LEU 155 +279 ASP 153 LEU 156 +280 ASP 153 HIS 157 +281 HIS 154 LEU 156 +282 HIS 154 HIS 157 +283 HIS 154 SER 158 +284 LEU 155 HIS 157 +285 LEU 155 SER 158 +286 LEU 155 THR 159 +287 LEU 156 SER 158 +288 LEU 156 THR 159 +289 HIS 157 THR 159 +290 HIS 157 ARG 160 +291 SER 158 ARG 160 +292 SER 158 LYS 161 +293 SER 158 GLN 162 +294 THR 159 LYS 161 +295 THR 159 GLN 162 +296 ARG 160 GLN 162 +297 ARG 160 VAL 163 +298 LYS 161 VAL 163 +299 LYS 161 GLU 164 +300 GLN 162 GLU 164 +301 GLN 162 GLU 165 +302 VAL 163 GLU 165 +303 VAL 163 ALA 166 +304 GLU 164 ALA 166 +305 GLU 165 GLY 167 +306 ALA 166 ASP 168 +307 ALA 166 LYS 169 +308 GLY 167 LYS 169 +309 ASP 168 LEU 170 +310 LEU 170 ALA 172 +311 LEU 170 ASP 174 +312 PRO 171 ASP 173 +313 PRO 171 ASP 174 +314 ALA 172 ASP 174 +315 ALA 172 LYS 175 +316 ASP 173 LYS 175 +317 ASP 173 THR 176 +318 ASP 174 THR 176 +319 ASP 174 ALA 177 +320 LYS 175 ALA 177 +321 LYS 175 ILE 178 +322 LYS 175 GLU 179 +323 THR 176 ILE 178 +324 THR 176 GLU 179 +325 ALA 177 GLU 179 +326 ALA 177 SER 180 +327 ALA 177 ALA 181 +328 ILE 178 SER 180 +329 ILE 178 ALA 181 +330 ILE 178 LEU 182 +331 GLU 179 ALA 181 +332 GLU 179 LEU 182 +333 SER 180 LEU 182 +334 SER 180 THR 183 +335 ALA 181 THR 183 +336 ALA 181 ALA 184 +337 ALA 181 LEU 185 +338 LEU 182 ALA 184 +339 LEU 182 LEU 185 +340 THR 183 LEU 185 +341 THR 183 GLU 186 +342 ALA 184 GLU 186 +343 ALA 184 THR 187 +344 LEU 185 THR 187 +345 LEU 185 ALA 188 +346 GLU 186 ALA 188 +347 GLU 186 LEU 189 +348 THR 187 LEU 189 +349 THR 187 LYS 190 +350 ALA 188 LYS 190 +351 LEU 189 GLY 191 +352 GLY 191 ASP 193 +353 GLU 192 LYS 194 +354 ASP 193 ALA 195 +355 ASP 193 ALA 196 +356 LYS 194 ALA 196 +357 LYS 194 ILE 197 +358 LYS 194 GLU 198 +359 ALA 195 ILE 197 +360 ALA 195 GLU 198 +361 ALA 196 GLU 198 +362 ALA 196 ALA 199 +363 ILE 197 ALA 199 +364 ILE 197 LYS 200 +365 GLU 198 LYS 200 +366 GLU 198 MET 201 +367 ALA 199 MET 201 +368 ALA 199 GLN 202 +369 LYS 200 GLN 202 +370 LYS 200 GLU 203 +371 LYS 200 LEU 204 +372 MET 201 GLU 203 +373 MET 201 LEU 204 +374 MET 201 ALA 205 +375 GLN 202 LEU 204 +376 GLN 202 ALA 205 +377 GLU 203 ALA 205 +378 GLU 203 GLN 206 +379 LEU 204 GLN 206 +380 LEU 204 VAL 207 +381 ALA 205 VAL 207 +382 ALA 205 SER 208 +383 GLN 206 SER 208 +384 VAL 207 GLN 209 +385 SER 208 LYS 210 +386 SER 208 LEU 211 +387 GLN 209 LEU 211 +388 GLN 209 MET 212 +389 LYS 210 MET 212 +390 LYS 210 GLU 213 +391 LYS 210 ILE 214 +392 LEU 211 GLU 213 +393 LEU 211 ILE 214 +394 LEU 211 ALA 215 +395 MET 212 ILE 214 +396 MET 212 ALA 215 +397 GLU 213 ALA 215 + Hairpins: + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -207.868546350577 + VDW energy between peptide-group centers: -401.143684926476 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.64155 + 2 VAL 7 ASN 28 -0.63806 + 3 VAL 7 THR 29 -0.55310 + 4 THR 8 LYS 27 -0.36654 + 5 PRO 9 LYS 27 -0.42057 + 6 LEU 10 ALA 26 -0.42433 + 7 LEU 10 GLN 55 -0.50416 + 8 LEU 10 GLY 56 -0.39925 + 9 SER 11 ILE 25 -0.53020 + 10 SER 11 GLN 55 -1.07083 + 11 LEU 12 THR 23 -0.74621 + 12 LEU 12 LEU 24 -0.62602 + 13 LEU 12 LEU 54 -0.35045 + 14 GLY 13 VAL 53 -0.97556 + 15 ILE 14 ILE 51 -0.37397 + 16 ILE 14 HIS 52 -0.78066 + 17 GLU 15 GLY 19 -0.31397 + 18 GLU 15 VAL 20 -0.47081 + 19 THR 16 GLY 18 -0.59970 + 20 THR 16 LEU 220 -0.56825 + 21 GLY 19 ARG 60 -0.50129 + 22 VAL 20 LYS 59 -0.53621 + 23 VAL 20 ARG 60 -0.87662 + 24 ALA 26 ASN 28 -0.51220 + 25 PRO 32 ILE 91 -0.44099 + 26 THR 33 ASP 90 -0.61227 + 27 LYS 34 PHE 89 -0.50699 + 28 HIS 35 THR 88 -0.49564 + 29 SER 36 VAL 87 -0.65107 + 30 GLN 37 ILE 85 -0.51523 + 31 GLN 37 GLU 86 -0.52915 + 32 VAL 38 GLN 84 -0.52104 + 33 VAL 38 ILE 85 -0.45617 + 34 PHE 39 GLN 84 -0.89515 + 35 PHE 39 ARG 219 -0.54120 + 36 THR 41 ARG 80 -0.35771 + 37 THR 41 LEU 220 -0.43783 + 38 GLU 43 ASN 45 -0.53632 + 39 GLU 43 PRO 79 -0.68090 + 40 ASP 44 ALA 78 -0.39157 + 41 SER 47 ASP 73 -0.46291 + 42 SER 47 GLY 74 -0.42942 + 43 ALA 48 ASN 71 -0.39370 + 44 ALA 48 LEU 72 -0.59451 + 45 VAL 49 ASN 71 -0.44119 + 46 VAL 49 LEU 222 -0.43732 + 47 VAL 49 THR 223 -0.71621 + 48 SER 50 PHE 70 -0.37995 + 49 ILE 51 GLN 69 -0.40975 + 50 HIS 52 GLY 68 -0.52729 + 51 VAL 53 SER 66 -0.49182 + 52 LEU 54 ASN 64 -0.39166 + 53 LEU 54 LYS 65 -0.61875 + 54 GLN 55 ASN 64 -0.31829 + 55 ARG 60 ALA 62 -1.00160 + 56 ALA 61 ASP 63 -0.92373 + 57 PRO 79 GLY 81 -0.54793 + 58 GLU 86 ALA 101 -0.41608 + 59 VAL 87 SER 100 -0.38311 + 60 THR 88 VAL 99 -0.45847 + 61 PHE 89 HIS 98 -0.52731 + 62 ASP 90 LEU 97 -0.66420 + 63 ILE 91 GLY 95 -0.43797 + 64 ILE 91 ILE 96 -0.42130 + 65 ASP 92 ASP 94 -1.07245 + 66 ILE 96 ILE 114 -0.38283 + 67 LEU 97 THR 113 -0.51113 + 68 HIS 98 ILE 112 -0.51169 + 69 VAL 99 LYS 111 -0.51678 + 70 SER 100 GLN 110 -0.47071 + 71 ALA 101 GLU 109 -0.44815 + 72 LYS 102 GLY 107 -0.57087 + 73 LYS 102 LYS 108 -0.72149 + 74 ASP 103 ASN 105 -0.94565 + 75 ASP 103 SER 106 -0.60544 + 76 LYS 104 SER 106 -0.74665 + 77 LYS 115 SER 117 -0.92455 + 78 LEU 120 GLU 124 -0.37330 + 79 ASN 121 ASP 123 -1.13474 + 80 ASN 121 GLU 124 -0.63134 + 81 GLU 122 GLU 124 -1.62927 + 82 GLU 122 ILE 125 -0.38750 + 83 ASP 123 ILE 125 -0.72924 + 84 ASP 123 GLN 126 -0.34932 + 85 GLU 124 GLN 126 -1.20422 + 86 GLU 124 LYS 127 -0.61093 + 87 ILE 125 LYS 127 -1.65215 + 88 ILE 125 MET 128 -0.50772 + 89 GLN 126 MET 128 -1.19129 + 90 GLN 126 VAL 129 -0.65568 + 91 LYS 127 VAL 129 -1.42101 + 92 LYS 127 ARG 130 -0.49769 + 93 MET 128 ARG 130 -0.74565 + 94 MET 128 ASP 131 -0.35092 + 95 VAL 129 ASP 131 -0.97280 + 96 ARG 130 ALA 132 -0.51856 + 97 ARG 130 GLU 133 -0.30028 + 98 ASP 131 GLU 133 -1.37581 + 99 ASP 131 ALA 134 -0.53613 +100 ALA 132 ALA 134 -1.12766 +101 ALA 132 ASN 135 -0.64499 +102 GLU 133 ASN 135 -1.44974 +103 ASN 135 GLU 137 -0.95625 +104 ASN 135 ALA 138 -0.41264 +105 ALA 136 ALA 138 -1.01532 +106 ALA 136 ASP 139 -0.60089 +107 GLU 137 ASP 139 -1.92140 +108 GLU 137 ARG 140 -0.67189 +109 ALA 138 ARG 140 -0.96126 +110 ALA 138 LYS 141 -0.53226 +111 ASP 139 LYS 141 -1.24695 +112 ASP 139 PHE 142 -0.32928 +113 ARG 140 PHE 142 -0.58920 +114 ARG 140 GLU 143 -0.34555 +115 LYS 141 GLU 143 -1.10768 +116 LYS 141 GLU 144 -0.43442 +117 PHE 142 GLU 144 -1.02198 +118 PHE 142 LEU 145 -0.50761 +119 GLU 143 LEU 145 -1.40618 +120 GLU 143 VAL 146 -0.56255 +121 GLU 144 VAL 146 -1.05040 +122 GLU 144 GLN 147 -0.48743 +123 LEU 145 GLN 147 -1.17090 +124 LEU 145 THR 148 -0.30541 +125 VAL 146 THR 148 -0.73278 +126 VAL 146 ARG 149 -0.38007 +127 GLN 147 ARG 149 -0.96460 +128 GLN 147 ASN 150 -0.47162 +129 THR 148 ASN 150 -1.20108 +130 THR 148 GLN 151 -0.63471 +131 ARG 149 GLN 151 -1.84536 +132 ARG 149 GLY 152 -0.74384 +133 ASN 150 GLY 152 -1.02135 +134 ASN 150 ASP 153 -0.37278 +135 GLN 151 ASP 153 -0.87364 +136 GLN 151 HIS 154 -0.39795 +137 GLY 152 HIS 154 -1.13359 +138 GLY 152 LEU 155 -0.55232 +139 ASP 153 LEU 155 -1.12141 +140 ASP 153 LEU 156 -0.49789 +141 HIS 154 LEU 156 -0.91383 +142 HIS 154 HIS 157 -0.46325 +143 LEU 155 HIS 157 -0.81001 +144 LEU 155 SER 158 -0.44174 +145 LEU 156 SER 158 -0.87381 +146 LEU 156 THR 159 -0.43932 +147 HIS 157 THR 159 -0.95766 +148 SER 158 ARG 160 -0.62804 +149 SER 158 LYS 161 -0.35996 +150 THR 159 LYS 161 -1.04747 +151 THR 159 GLN 162 -0.39612 +152 ARG 160 GLN 162 -0.86112 +153 LYS 161 VAL 163 -1.00368 +154 LYS 161 GLU 164 -0.32629 +155 GLN 162 GLU 164 -0.79588 +156 GLN 162 GLU 165 -0.37705 +157 VAL 163 GLU 165 -1.19535 +158 VAL 163 ALA 166 -0.51186 +159 GLU 164 ALA 166 -1.75388 +160 ALA 166 ASP 168 -0.81366 +161 ALA 166 LYS 169 -0.38973 +162 GLY 167 LYS 169 -0.65157 +163 PRO 171 ASP 173 -0.93329 +164 PRO 171 ASP 174 -0.42342 +165 ALA 172 ASP 174 -0.97689 +166 ALA 172 LYS 175 -0.37116 +167 ASP 173 LYS 175 -0.74243 +168 ASP 173 THR 176 -0.31506 +169 ASP 174 THR 176 -0.92276 +170 ASP 174 ALA 177 -0.32132 +171 LYS 175 ALA 177 -0.78833 +172 LYS 175 ILE 178 -0.37436 +173 THR 176 ILE 178 -0.72863 +174 THR 176 GLU 179 -0.36967 +175 ALA 177 GLU 179 -1.03840 +176 ALA 177 SER 180 -0.48710 +177 ILE 178 SER 180 -1.18178 +178 ILE 178 ALA 181 -0.63795 +179 GLU 179 ALA 181 -1.14941 +180 GLU 179 LEU 182 -0.43122 +181 SER 180 LEU 182 -1.00999 +182 SER 180 THR 183 -0.42852 +183 ALA 181 THR 183 -1.10473 +184 ALA 181 ALA 184 -0.53529 +185 LEU 182 ALA 184 -1.16006 +186 LEU 182 LEU 185 -0.48584 +187 THR 183 LEU 185 -1.01132 +188 THR 183 GLU 186 -0.38621 +189 ALA 184 GLU 186 -0.96964 +190 ALA 184 THR 187 -0.43016 +191 LEU 185 THR 187 -1.09318 +192 LEU 185 ALA 188 -0.42723 +193 GLU 186 ALA 188 -0.93004 +194 GLU 186 LEU 189 -0.32384 +195 THR 187 LEU 189 -1.03643 +196 ALA 188 LYS 190 -0.91439 +197 ASP 193 ALA 195 -1.00829 +198 ASP 193 ALA 196 -0.36917 +199 LYS 194 ALA 196 -0.93284 +200 LYS 194 ILE 197 -0.47264 +201 ALA 195 ILE 197 -1.15563 +202 ALA 195 GLU 198 -0.62938 +203 ALA 196 GLU 198 -1.32290 +204 ALA 196 ALA 199 -0.33002 +205 ILE 197 ALA 199 -0.64471 +206 ILE 197 LYS 200 -0.30935 +207 GLU 198 LYS 200 -0.94814 +208 GLU 198 MET 201 -0.42181 +209 ALA 199 MET 201 -0.92032 +210 ALA 199 GLN 202 -0.58754 +211 LYS 200 GLN 202 -1.57644 +212 LYS 200 GLU 203 -0.63381 +213 MET 201 GLU 203 -0.98183 +214 MET 201 LEU 204 -0.48610 +215 GLN 202 LEU 204 -1.02230 +216 GLN 202 ALA 205 -0.50996 +217 GLU 203 ALA 205 -1.16508 +218 GLU 203 GLN 206 -0.40519 +219 LEU 204 GLN 206 -0.90313 +220 LEU 204 VAL 207 -0.39644 +221 ALA 205 VAL 207 -0.65075 +222 SER 208 LYS 210 -0.88621 +223 SER 208 LEU 211 -0.38757 +224 GLN 209 LEU 211 -0.86334 +225 GLN 209 MET 212 -0.40537 +226 LYS 210 MET 212 -1.25959 +227 LYS 210 GLU 213 -0.46989 +228 LEU 211 GLU 213 -1.12087 +229 LEU 211 ILE 214 -0.55344 +230 MET 212 ILE 214 -1.09242 +231 MET 212 ALA 215 -0.47571 +232 GLU 213 ALA 215 -0.88818 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.64155 + 2 VAL 7 ASN 28 -0.63806 + 3 PRO 9 LYS 27 -0.42057 + 4 LEU 10 ALA 26 -0.42433 + 5 LEU 10 GLY 56 -0.39925 + 6 SER 11 ILE 25 -0.53020 + 7 SER 11 GLN 55 -1.07083 + 8 LEU 12 THR 23 -0.74621 + 9 LEU 12 LEU 54 -0.35045 + 10 GLY 13 VAL 53 -0.97556 + 11 ILE 14 HIS 52 -0.78066 + 12 GLU 15 VAL 20 -0.47081 + 13 THR 16 GLY 18 -0.59970 + 14 THR 16 LEU 220 -0.56825 + 15 VAL 20 ARG 60 -0.87662 + 16 ALA 26 ASN 28 -0.51220 + 17 PRO 32 ILE 91 -0.44099 + 18 THR 33 ASP 90 -0.61227 + 19 LYS 34 PHE 89 -0.50699 + 20 HIS 35 THR 88 -0.49564 + 21 SER 36 VAL 87 -0.65107 + 22 GLN 37 GLU 86 -0.52915 + 23 VAL 38 ILE 85 -0.45617 + 24 PHE 39 GLN 84 -0.89515 + 25 PHE 39 ARG 219 -0.54120 + 26 THR 41 ARG 80 -0.35771 + 27 THR 41 LEU 220 -0.43783 + 28 GLU 43 ASN 45 -0.53632 + 29 GLU 43 PRO 79 -0.68090 + 30 ASP 44 ALA 78 -0.39157 + 31 SER 47 ASP 73 -0.46291 + 32 ALA 48 LEU 72 -0.59451 + 33 VAL 49 ASN 71 -0.44119 + 34 VAL 49 THR 223 -0.71621 + 35 SER 50 PHE 70 -0.37995 + 36 ILE 51 GLN 69 -0.40975 + 37 HIS 52 GLY 68 -0.52729 + 38 VAL 53 SER 66 -0.49182 + 39 LEU 54 LYS 65 -0.61875 + 40 GLN 55 ASN 64 -0.31829 + 41 ARG 60 ALA 62 -1.00160 + 42 ALA 61 ASP 63 -0.92373 + 43 PRO 79 GLY 81 -0.54793 + 44 GLU 86 ALA 101 -0.41608 + 45 VAL 87 SER 100 -0.38311 + 46 THR 88 VAL 99 -0.45847 + 47 PHE 89 HIS 98 -0.52731 + 48 ASP 90 LEU 97 -0.66420 + 49 ILE 91 GLY 95 -0.43797 + 50 ASP 92 ASP 94 -1.07245 + 51 ILE 96 ILE 114 -0.38283 + 52 LEU 97 THR 113 -0.51113 + 53 HIS 98 ILE 112 -0.51169 + 54 VAL 99 LYS 111 -0.51678 + 55 SER 100 GLN 110 -0.47071 + 56 ALA 101 GLU 109 -0.44815 + 57 LYS 102 LYS 108 -0.72149 + 58 ASP 103 ASN 105 -0.94565 + 59 ASP 103 SER 106 -0.60544 + 60 LYS 104 SER 106 -0.74665 + 61 LYS 115 SER 117 -0.92455 + 62 LEU 120 GLU 124 -0.37330 + 63 ASN 121 ASP 123 -1.13474 + 64 ASN 121 GLU 124 -0.63134 + 65 GLU 122 GLU 124 -1.62927 + 66 GLU 122 ILE 125 -0.38750 + 67 ASP 123 ILE 125 -0.72924 + 68 ASP 123 GLN 126 -0.34932 + 69 GLU 124 GLN 126 -1.20422 + 70 GLU 124 LYS 127 -0.61093 + 71 ILE 125 LYS 127 -1.65215 + 72 ILE 125 MET 128 -0.50772 + 73 GLN 126 MET 128 -1.19129 + 74 GLN 126 VAL 129 -0.65568 + 75 LYS 127 VAL 129 -1.42101 + 76 LYS 127 ARG 130 -0.49769 + 77 MET 128 ARG 130 -0.74565 + 78 MET 128 ASP 131 -0.35092 + 79 VAL 129 ASP 131 -0.97280 + 80 ARG 130 ALA 132 -0.51856 + 81 ARG 130 GLU 133 -0.30028 + 82 ASP 131 GLU 133 -1.37581 + 83 ASP 131 ALA 134 -0.53613 + 84 ALA 132 ALA 134 -1.12766 + 85 ALA 132 ASN 135 -0.64499 + 86 GLU 133 ASN 135 -1.44974 + 87 ASN 135 GLU 137 -0.95625 + 88 ASN 135 ALA 138 -0.41264 + 89 ALA 136 ALA 138 -1.01532 + 90 ALA 136 ASP 139 -0.60089 + 91 GLU 137 ASP 139 -1.92140 + 92 GLU 137 ARG 140 -0.67189 + 93 ALA 138 ARG 140 -0.96126 + 94 ALA 138 LYS 141 -0.53226 + 95 ASP 139 LYS 141 -1.24695 + 96 ASP 139 PHE 142 -0.32928 + 97 ARG 140 PHE 142 -0.58920 + 98 ARG 140 GLU 143 -0.34555 + 99 LYS 141 GLU 143 -1.10768 +100 LYS 141 GLU 144 -0.43442 +101 PHE 142 GLU 144 -1.02198 +102 PHE 142 LEU 145 -0.50761 +103 GLU 143 LEU 145 -1.40618 +104 GLU 143 VAL 146 -0.56255 +105 GLU 144 VAL 146 -1.05040 +106 GLU 144 GLN 147 -0.48743 +107 LEU 145 GLN 147 -1.17090 +108 LEU 145 THR 148 -0.30541 +109 VAL 146 THR 148 -0.73278 +110 VAL 146 ARG 149 -0.38007 +111 GLN 147 ARG 149 -0.96460 +112 GLN 147 ASN 150 -0.47162 +113 THR 148 ASN 150 -1.20108 +114 THR 148 GLN 151 -0.63471 +115 ARG 149 GLN 151 -1.84536 +116 ARG 149 GLY 152 -0.74384 +117 ASN 150 GLY 152 -1.02135 +118 ASN 150 ASP 153 -0.37278 +119 GLN 151 ASP 153 -0.87364 +120 GLN 151 HIS 154 -0.39795 +121 GLY 152 HIS 154 -1.13359 +122 GLY 152 LEU 155 -0.55232 +123 ASP 153 LEU 155 -1.12141 +124 ASP 153 LEU 156 -0.49789 +125 HIS 154 LEU 156 -0.91383 +126 HIS 154 HIS 157 -0.46325 +127 LEU 155 HIS 157 -0.81001 +128 LEU 155 SER 158 -0.44174 +129 LEU 156 SER 158 -0.87381 +130 LEU 156 THR 159 -0.43932 +131 HIS 157 THR 159 -0.95766 +132 SER 158 ARG 160 -0.62804 +133 SER 158 LYS 161 -0.35996 +134 THR 159 LYS 161 -1.04747 +135 THR 159 GLN 162 -0.39612 +136 ARG 160 GLN 162 -0.86112 +137 LYS 161 VAL 163 -1.00368 +138 LYS 161 GLU 164 -0.32629 +139 GLN 162 GLU 164 -0.79588 +140 GLN 162 GLU 165 -0.37705 +141 VAL 163 GLU 165 -1.19535 +142 VAL 163 ALA 166 -0.51186 +143 GLU 164 ALA 166 -1.75388 +144 ALA 166 ASP 168 -0.81366 +145 ALA 166 LYS 169 -0.38973 +146 GLY 167 LYS 169 -0.65157 +147 PRO 171 ASP 173 -0.93329 +148 PRO 171 ASP 174 -0.42342 +149 ALA 172 ASP 174 -0.97689 +150 ALA 172 LYS 175 -0.37116 +151 ASP 173 LYS 175 -0.74243 +152 ASP 173 THR 176 -0.31506 +153 ASP 174 THR 176 -0.92276 +154 ASP 174 ALA 177 -0.32132 +155 LYS 175 ALA 177 -0.78833 +156 LYS 175 ILE 178 -0.37436 +157 THR 176 ILE 178 -0.72863 +158 THR 176 GLU 179 -0.36967 +159 ALA 177 GLU 179 -1.03840 +160 ALA 177 SER 180 -0.48710 +161 ILE 178 SER 180 -1.18178 +162 ILE 178 ALA 181 -0.63795 +163 GLU 179 ALA 181 -1.14941 +164 GLU 179 LEU 182 -0.43122 +165 SER 180 LEU 182 -1.00999 +166 SER 180 THR 183 -0.42852 +167 ALA 181 THR 183 -1.10473 +168 ALA 181 ALA 184 -0.53529 +169 LEU 182 ALA 184 -1.16006 +170 LEU 182 LEU 185 -0.48584 +171 THR 183 LEU 185 -1.01132 +172 THR 183 GLU 186 -0.38621 +173 ALA 184 GLU 186 -0.96964 +174 ALA 184 THR 187 -0.43016 +175 LEU 185 THR 187 -1.09318 +176 LEU 185 ALA 188 -0.42723 +177 GLU 186 ALA 188 -0.93004 +178 GLU 186 LEU 189 -0.32384 +179 THR 187 LEU 189 -1.03643 +180 ALA 188 LYS 190 -0.91439 +181 ASP 193 ALA 195 -1.00829 +182 ASP 193 ALA 196 -0.36917 +183 LYS 194 ALA 196 -0.93284 +184 LYS 194 ILE 197 -0.47264 +185 ALA 195 ILE 197 -1.15563 +186 ALA 195 GLU 198 -0.62938 +187 ALA 196 GLU 198 -1.32290 +188 ALA 196 ALA 199 -0.33002 +189 ILE 197 ALA 199 -0.64471 +190 ILE 197 LYS 200 -0.30935 +191 GLU 198 LYS 200 -0.94814 +192 GLU 198 MET 201 -0.42181 +193 ALA 199 MET 201 -0.92032 +194 ALA 199 GLN 202 -0.58754 +195 LYS 200 GLN 202 -1.57644 +196 LYS 200 GLU 203 -0.63381 +197 MET 201 GLU 203 -0.98183 +198 MET 201 LEU 204 -0.48610 +199 GLN 202 LEU 204 -1.02230 +200 GLN 202 ALA 205 -0.50996 +201 GLU 203 ALA 205 -1.16508 +202 GLU 203 GLN 206 -0.40519 +203 LEU 204 GLN 206 -0.90313 +204 LEU 204 VAL 207 -0.39644 +205 ALA 205 VAL 207 -0.65075 +206 SER 208 LYS 210 -0.88621 +207 SER 208 LEU 211 -0.38757 +208 GLN 209 LEU 211 -0.86334 +209 GLN 209 MET 212 -0.40537 +210 LYS 210 MET 212 -1.25959 +211 LYS 210 GLU 213 -0.46989 +212 LEU 211 GLU 213 -1.12087 +213 LEU 211 ILE 214 -0.55344 +214 MET 212 ILE 214 -1.09242 +215 MET 212 ALA 215 -0.47571 +216 GLU 213 ALA 215 -0.88818 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 39 91 83 +antiparallel beta 4 46 52 73 67 +antiparallel beta 5 52 55 66 63 +antiparallel beta 6 85 90 101 96 +antiparallel beta 7 95 102 114 107 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 40 92 84 + beta 47 53 74 68 + beta 53 56 67 64 + beta 86 91 102 97 + beta 96 103 115 108 + helix 122 133 + helix 136 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.203570187871541 1 + roznica 0.211723116129231 1 + roznica 0.219848531723631 1 + roznica 0.227944684510284 1 + roznica 0.236009079363000 1 + roznica 0.244038560057383 1 + roznica 0.252029575751856 1 + roznica 0.259979287905311 1 + roznica 0.267886265803892 1 + roznica 0.275749991348139 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 ILE 25 + 29 LEU 12 VAL 53 + 30 LEU 12 LEU 54 + 31 LEU 12 GLN 55 + 32 GLY 13 MET 21 + 33 GLY 13 THR 22 + 34 GLY 13 THR 23 + 35 GLY 13 HIS 52 + 36 GLY 13 VAL 53 + 37 GLY 13 LEU 54 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 MET 17 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 VAL 20 ALA 61 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 THR 30 PRO 32 + 60 ILE 31 THR 33 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 PRO 32 ASP 92 + 66 THR 33 PHE 89 + 67 THR 33 ASP 90 + 68 LYS 34 THR 88 + 69 LYS 34 PHE 89 + 70 HIS 35 VAL 87 + 71 HIS 35 THR 88 + 72 SER 36 GLU 86 + 73 SER 36 VAL 87 + 74 GLN 37 ILE 85 + 75 GLN 37 GLU 86 + 76 VAL 38 GLN 84 + 77 VAL 38 ILE 85 + 78 VAL 38 GLU 86 + 79 PHE 39 PRO 83 + 80 PHE 39 GLN 84 + 81 PHE 39 ASN 218 + 82 PHE 39 ARG 219 + 83 PHE 39 LEU 220 + 84 SER 40 ALA 42 + 85 SER 40 ARG 80 + 86 SER 40 GLY 81 + 87 SER 40 MET 82 + 88 SER 40 PRO 83 + 89 SER 40 ARG 219 + 90 SER 40 LEU 220 + 91 THR 41 GLU 43 + 92 THR 41 ARG 80 + 93 THR 41 LEU 220 + 94 THR 41 LEU 221 + 95 ALA 42 ARG 80 + 96 GLU 43 ASN 45 + 97 GLU 43 PRO 79 + 98 GLU 43 ARG 80 + 99 ASP 44 GLN 46 +100 ASP 44 PRO 77 +101 ASP 44 ALA 78 +102 ASP 44 PRO 79 +103 ASN 45 SER 47 +104 ASN 45 PRO 77 +105 GLN 46 ALA 48 +106 SER 47 LEU 72 +107 SER 47 ASP 73 +108 SER 47 GLY 74 +109 SER 47 ILE 75 +110 ALA 48 ASN 71 +111 ALA 48 LEU 72 +112 ALA 48 ASP 73 +113 ALA 48 LEU 222 +114 ALA 48 THR 223 +115 VAL 49 PHE 70 +116 VAL 49 ASN 71 +117 VAL 49 LEU 222 +118 VAL 49 THR 223 +119 SER 50 GLN 69 +120 SER 50 PHE 70 +121 SER 50 ASN 71 +122 ILE 51 GLY 68 +123 ILE 51 GLN 69 +124 HIS 52 SER 66 +125 HIS 52 LEU 67 +126 HIS 52 GLY 68 +127 HIS 52 GLN 69 +128 VAL 53 LYS 65 +129 VAL 53 SER 66 +130 VAL 53 LEU 67 +131 LEU 54 ASN 64 +132 LEU 54 LYS 65 +133 LEU 54 SER 66 +134 GLN 55 ASN 64 +135 GLU 57 LYS 59 +136 ARG 58 ARG 60 +137 LYS 59 ALA 61 +138 ARG 60 ALA 62 +139 ARG 60 ASP 63 +140 ALA 61 ASP 63 +141 ALA 62 ASN 64 +142 LYS 65 LEU 67 +143 SER 66 GLY 68 +144 LEU 72 GLY 74 +145 ASP 73 ILE 75 +146 ILE 75 PRO 77 +147 ALA 78 ARG 80 +148 PRO 79 GLY 81 +149 ARG 80 MET 82 +150 GLY 81 PRO 83 +151 GLN 84 GLU 86 +152 ILE 85 VAL 87 +153 ILE 85 ALA 101 +154 GLU 86 SER 100 +155 GLU 86 ALA 101 +156 VAL 87 VAL 99 +157 VAL 87 SER 100 +158 THR 88 HIS 98 +159 THR 88 VAL 99 +160 PHE 89 LEU 97 +161 PHE 89 HIS 98 +162 ASP 90 ILE 96 +163 ASP 90 LEU 97 +164 ILE 91 ALA 93 +165 ILE 91 ASP 94 +166 ILE 91 GLY 95 +167 ILE 91 ILE 96 +168 ILE 91 LEU 97 +169 ASP 92 ASP 94 +170 ASP 92 GLY 95 +171 ALA 93 GLY 95 +172 ASP 94 ILE 96 +173 GLY 95 LYS 115 +174 ILE 96 THR 113 +175 ILE 96 ILE 114 +176 ILE 96 LYS 115 +177 LEU 97 ILE 112 +178 LEU 97 THR 113 +179 HIS 98 LYS 111 +180 HIS 98 ILE 112 +181 HIS 98 THR 113 +182 VAL 99 GLN 110 +183 VAL 99 LYS 111 +184 SER 100 GLU 109 +185 SER 100 GLN 110 +186 ALA 101 LYS 108 +187 ALA 101 GLU 109 +188 LYS 102 LYS 104 +189 LYS 102 SER 106 +190 LYS 102 GLY 107 +191 LYS 102 LYS 108 +192 ASP 103 ASN 105 +193 ASP 103 SER 106 +194 ASP 103 GLY 107 +195 LYS 104 SER 106 +196 ASN 105 GLY 107 +197 SER 106 LYS 108 +198 ILE 114 ALA 116 +199 ILE 114 SER 117 +200 LYS 115 SER 117 +201 ALA 116 SER 118 +202 LEU 120 GLU 122 +203 LEU 120 ASP 123 +204 LEU 120 GLU 124 +205 ASN 121 ASP 123 +206 ASN 121 GLU 124 +207 GLU 122 GLU 124 +208 GLU 122 ILE 125 +209 ASP 123 ILE 125 +210 ASP 123 GLN 126 +211 GLU 124 GLN 126 +212 GLU 124 LYS 127 +213 ILE 125 LYS 127 +214 ILE 125 MET 128 +215 ILE 125 VAL 129 +216 GLN 126 MET 128 +217 GLN 126 VAL 129 +218 GLN 126 ARG 130 +219 LYS 127 VAL 129 +220 LYS 127 ARG 130 +221 MET 128 ARG 130 +222 MET 128 ASP 131 +223 VAL 129 ASP 131 +224 VAL 129 ALA 132 +225 ARG 130 ALA 132 +226 ARG 130 GLU 133 +227 ASP 131 GLU 133 +228 ASP 131 ALA 134 +229 ASP 131 ASN 135 +230 ALA 132 ALA 134 +231 ALA 132 ASN 135 +232 GLU 133 ASN 135 +233 ALA 134 ALA 136 +234 ASN 135 GLU 137 +235 ASN 135 ALA 138 +236 ALA 136 ALA 138 +237 ALA 136 ASP 139 +238 ALA 136 ARG 140 +239 GLU 137 ASP 139 +240 GLU 137 ARG 140 +241 GLU 137 LYS 141 +242 ALA 138 ARG 140 +243 ALA 138 LYS 141 +244 ASP 139 LYS 141 +245 ASP 139 PHE 142 +246 ARG 140 PHE 142 +247 ARG 140 GLU 143 +248 LYS 141 GLU 143 +249 LYS 141 GLU 144 +250 PHE 142 GLU 144 +251 PHE 142 LEU 145 +252 GLU 143 LEU 145 +253 GLU 143 VAL 146 +254 GLU 143 GLN 147 +255 GLU 144 VAL 146 +256 GLU 144 GLN 147 +257 LEU 145 GLN 147 +258 LEU 145 THR 148 +259 VAL 146 THR 148 +260 VAL 146 ARG 149 +261 VAL 146 ASN 150 +262 GLN 147 ARG 149 +263 GLN 147 ASN 150 +264 THR 148 ASN 150 +265 THR 148 GLN 151 +266 THR 148 GLY 152 +267 ARG 149 GLN 151 +268 ARG 149 GLY 152 +269 ARG 149 ASP 153 +270 ASN 150 GLY 152 +271 ASN 150 ASP 153 +272 GLN 151 ASP 153 +273 GLN 151 HIS 154 +274 GLY 152 HIS 154 +275 GLY 152 LEU 155 +276 GLY 152 LEU 156 +277 ASP 153 LEU 155 +278 ASP 153 LEU 156 +279 ASP 153 HIS 157 +280 HIS 154 LEU 156 +281 HIS 154 HIS 157 +282 HIS 154 SER 158 +283 LEU 155 HIS 157 +284 LEU 155 SER 158 +285 LEU 155 THR 159 +286 LEU 156 SER 158 +287 LEU 156 THR 159 +288 HIS 157 THR 159 +289 HIS 157 ARG 160 +290 SER 158 ARG 160 +291 SER 158 LYS 161 +292 SER 158 GLN 162 +293 THR 159 LYS 161 +294 THR 159 GLN 162 +295 ARG 160 GLN 162 +296 ARG 160 VAL 163 +297 LYS 161 VAL 163 +298 LYS 161 GLU 164 +299 GLN 162 GLU 164 +300 GLN 162 GLU 165 +301 VAL 163 GLU 165 +302 VAL 163 ALA 166 +303 GLU 164 ALA 166 +304 GLU 165 GLY 167 +305 ALA 166 ASP 168 +306 ALA 166 LYS 169 +307 GLY 167 LYS 169 +308 ASP 168 LEU 170 +309 LEU 170 ALA 172 +310 LEU 170 ASP 174 +311 PRO 171 ASP 173 +312 PRO 171 ASP 174 +313 ALA 172 ASP 174 +314 ALA 172 LYS 175 +315 ASP 173 LYS 175 +316 ASP 173 THR 176 +317 ASP 174 THR 176 +318 ASP 174 ALA 177 +319 LYS 175 ALA 177 +320 LYS 175 ILE 178 +321 LYS 175 GLU 179 +322 THR 176 ILE 178 +323 THR 176 GLU 179 +324 ALA 177 GLU 179 +325 ALA 177 SER 180 +326 ALA 177 ALA 181 +327 ILE 178 SER 180 +328 ILE 178 ALA 181 +329 ILE 178 LEU 182 +330 GLU 179 ALA 181 +331 GLU 179 LEU 182 +332 SER 180 LEU 182 +333 SER 180 THR 183 +334 ALA 181 THR 183 +335 ALA 181 ALA 184 +336 ALA 181 LEU 185 +337 LEU 182 ALA 184 +338 LEU 182 LEU 185 +339 THR 183 LEU 185 +340 THR 183 GLU 186 +341 ALA 184 GLU 186 +342 ALA 184 THR 187 +343 LEU 185 THR 187 +344 LEU 185 ALA 188 +345 GLU 186 ALA 188 +346 GLU 186 LEU 189 +347 THR 187 LEU 189 +348 THR 187 LYS 190 +349 ALA 188 LYS 190 +350 LEU 189 GLY 191 +351 GLY 191 ASP 193 +352 GLU 192 LYS 194 +353 ASP 193 ALA 195 +354 ASP 193 ALA 196 +355 LYS 194 ALA 196 +356 LYS 194 ILE 197 +357 LYS 194 GLU 198 +358 ALA 195 ILE 197 +359 ALA 195 GLU 198 +360 ALA 196 GLU 198 +361 ALA 196 ALA 199 +362 ILE 197 ALA 199 +363 ILE 197 LYS 200 +364 GLU 198 LYS 200 +365 GLU 198 MET 201 +366 ALA 199 MET 201 +367 ALA 199 GLN 202 +368 LYS 200 GLN 202 +369 LYS 200 GLU 203 +370 LYS 200 LEU 204 +371 MET 201 GLU 203 +372 MET 201 LEU 204 +373 MET 201 ALA 205 +374 GLN 202 LEU 204 +375 GLN 202 ALA 205 +376 GLU 203 ALA 205 +377 GLU 203 GLN 206 +378 LEU 204 GLN 206 +379 LEU 204 VAL 207 +380 ALA 205 VAL 207 +381 ALA 205 SER 208 +382 GLN 206 SER 208 +383 VAL 207 GLN 209 +384 SER 208 LYS 210 +385 SER 208 LEU 211 +386 GLN 209 LEU 211 +387 GLN 209 MET 212 +388 LYS 210 MET 212 +389 LYS 210 GLU 213 +390 LYS 210 ILE 214 +391 LEU 211 GLU 213 +392 LEU 211 ILE 214 +393 LEU 211 ALA 215 +394 MET 212 ILE 214 +395 MET 212 ALA 215 +396 GLU 213 ALA 215 + Hairpins: + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -209.822561016396 + VDW energy between peptide-group centers: -371.663973125221 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.68466 + 2 VAL 7 ASN 28 -0.64374 + 3 VAL 7 THR 29 -0.54857 + 4 THR 8 LYS 27 -0.35641 + 5 PRO 9 LYS 27 -0.41250 + 6 LEU 10 ALA 26 -0.42776 + 7 LEU 10 GLN 55 -0.54179 + 8 LEU 10 GLY 56 -0.43318 + 9 SER 11 ILE 25 -0.53303 + 10 SER 11 GLN 55 -1.27506 + 11 LEU 12 THR 23 -0.72279 + 12 LEU 12 LEU 24 -0.62997 + 13 LEU 12 LEU 54 -0.32984 + 14 GLY 13 VAL 53 -0.94902 + 15 ILE 14 ILE 51 -0.44423 + 16 ILE 14 HIS 52 -0.87260 + 17 GLU 15 GLY 19 -0.31697 + 18 GLU 15 VAL 20 -0.52144 + 19 THR 16 GLY 18 -0.68723 + 20 THR 16 LEU 220 -0.54631 + 21 GLY 19 ARG 60 -0.49760 + 22 VAL 20 LYS 59 -0.53696 + 23 VAL 20 ARG 60 -0.83947 + 24 ALA 26 ASN 28 -0.52330 + 25 PRO 32 ILE 91 -0.43183 + 26 THR 33 ASP 90 -0.62306 + 27 LYS 34 PHE 89 -0.49483 + 28 HIS 35 THR 88 -0.49250 + 29 SER 36 VAL 87 -0.71008 + 30 GLN 37 ILE 85 -0.37429 + 31 GLN 37 GLU 86 -0.42477 + 32 VAL 38 GLN 84 -0.50565 + 33 PHE 39 GLN 84 -0.66724 + 34 PHE 39 ARG 219 -0.58421 + 35 THR 41 ARG 80 -0.34949 + 36 THR 41 LEU 220 -0.37439 + 37 ALA 42 ARG 80 -0.33494 + 38 GLU 43 ASN 45 -0.50380 + 39 GLU 43 PRO 79 -0.90910 + 40 ASP 44 ALA 78 -0.37362 + 41 SER 47 ASP 73 -0.45768 + 42 SER 47 GLY 74 -0.45586 + 43 ALA 48 ASN 71 -0.46191 + 44 ALA 48 LEU 72 -0.57403 + 45 VAL 49 ASN 71 -0.41768 + 46 VAL 49 LEU 222 -0.40264 + 47 VAL 49 THR 223 -0.86761 + 48 SER 50 PHE 70 -0.38504 + 49 ILE 51 GLN 69 -0.41652 + 50 HIS 52 GLY 68 -0.55551 + 51 VAL 53 SER 66 -0.52970 + 52 LEU 54 ASN 64 -0.40783 + 53 LEU 54 LYS 65 -0.63863 + 54 ARG 60 ALA 62 -1.05469 + 55 ALA 61 ASP 63 -0.94533 + 56 PRO 79 GLY 81 -0.55364 + 57 GLU 86 ALA 101 -0.41706 + 58 VAL 87 SER 100 -0.33819 + 59 THR 88 VAL 99 -0.42502 + 60 PHE 89 HIS 98 -0.53170 + 61 ASP 90 LEU 97 -0.66584 + 62 ILE 91 GLY 95 -0.44656 + 63 ILE 91 ILE 96 -0.42881 + 64 ASP 92 ASP 94 -1.10692 + 65 ILE 96 ILE 114 -0.37526 + 66 LEU 97 THR 113 -0.51242 + 67 HIS 98 ILE 112 -0.52163 + 68 VAL 99 LYS 111 -0.51315 + 69 SER 100 GLN 110 -0.48022 + 70 ALA 101 GLU 109 -0.43639 + 71 LYS 102 GLY 107 -0.65857 + 72 LYS 102 LYS 108 -0.79395 + 73 ASP 103 ASN 105 -1.07191 + 74 ASP 103 SER 106 -0.58552 + 75 LYS 104 SER 106 -0.59408 + 76 LYS 115 SER 117 -0.96869 + 77 LEU 120 GLU 124 -0.40316 + 78 ASN 121 ASP 123 -1.22401 + 79 ASN 121 GLU 124 -0.75695 + 80 GLU 122 GLU 124 -2.00940 + 81 GLU 122 ILE 125 -0.38038 + 82 ASP 123 ILE 125 -0.60220 + 83 GLU 124 GLN 126 -1.09150 + 84 GLU 124 LYS 127 -0.60911 + 85 ILE 125 LYS 127 -1.79413 + 86 ILE 125 MET 128 -0.51990 + 87 GLN 126 MET 128 -1.31634 + 88 GLN 126 VAL 129 -0.76618 + 89 LYS 127 VAL 129 -1.33706 + 90 LYS 127 ARG 130 -0.49900 + 91 MET 128 ARG 130 -0.71747 + 92 MET 128 ASP 131 -0.35273 + 93 VAL 129 ASP 131 -0.98344 + 94 ASP 131 GLU 133 -1.28151 + 95 ASP 131 ALA 134 -0.50993 + 96 ALA 132 ALA 134 -1.10847 + 97 ALA 132 ASN 135 -0.72750 + 98 GLU 133 ASN 135 -1.88775 + 99 ASN 135 GLU 137 -0.91386 +100 ASN 135 ALA 138 -0.39981 +101 ALA 136 ALA 138 -1.01169 +102 ALA 136 ASP 139 -0.64969 +103 GLU 137 ASP 139 -2.38704 +104 GLU 137 ARG 140 -0.79239 +105 ALA 138 ARG 140 -0.93038 +106 ALA 138 LYS 141 -0.55054 +107 ASP 139 LYS 141 -1.24610 +108 ARG 140 GLU 143 -0.31369 +109 LYS 141 GLU 143 -1.14073 +110 LYS 141 GLU 144 -0.43620 +111 PHE 142 GLU 144 -0.97370 +112 PHE 142 LEU 145 -0.53988 +113 GLU 143 LEU 145 -1.65210 +114 GLU 143 VAL 146 -0.60714 +115 GLU 144 VAL 146 -0.94836 +116 GLU 144 GLN 147 -0.47639 +117 LEU 145 GLN 147 -1.21718 +118 VAL 146 THR 148 -0.58929 +119 VAL 146 ARG 149 -0.33342 +120 GLN 147 ARG 149 -0.93843 +121 GLN 147 ASN 150 -0.47925 +122 THR 148 ASN 150 -1.20123 +123 THR 148 GLN 151 -0.69113 +124 ARG 149 GLN 151 -2.49038 +125 ARG 149 GLY 152 -0.89350 +126 ASN 150 GLY 152 -0.96701 +127 ASN 150 ASP 153 -0.34532 +128 GLN 151 ASP 153 -0.83322 +129 GLN 151 HIS 154 -0.37820 +130 GLY 152 HIS 154 -1.15529 +131 GLY 152 LEU 155 -0.56150 +132 ASP 153 LEU 155 -1.12620 +133 ASP 153 LEU 156 -0.49498 +134 HIS 154 LEU 156 -0.87622 +135 HIS 154 HIS 157 -0.45271 +136 LEU 155 HIS 157 -0.79298 +137 LEU 155 SER 158 -0.44999 +138 LEU 156 SER 158 -0.89852 +139 LEU 156 THR 159 -0.48605 +140 HIS 157 THR 159 -0.96301 +141 SER 158 ARG 160 -0.51695 +142 SER 158 LYS 161 -0.32650 +143 THR 159 LYS 161 -0.99632 +144 THR 159 GLN 162 -0.37111 +145 ARG 160 GLN 162 -0.72075 +146 LYS 161 VAL 163 -1.05748 +147 GLN 162 GLU 164 -0.62265 +148 GLN 162 GLU 165 -0.31500 +149 VAL 163 GLU 165 -1.16953 +150 VAL 163 ALA 166 -0.53453 +151 GLU 164 ALA 166 -2.26621 +152 ALA 166 ASP 168 -0.83794 +153 ALA 166 LYS 169 -0.40692 +154 GLY 167 LYS 169 -0.66038 +155 PRO 171 ASP 173 -0.97126 +156 PRO 171 ASP 174 -0.44192 +157 ALA 172 ASP 174 -0.98035 +158 ALA 172 LYS 175 -0.36739 +159 ASP 173 LYS 175 -0.71735 +160 ASP 173 THR 176 -0.30192 +161 ASP 174 THR 176 -0.92329 +162 LYS 175 ALA 177 -0.72626 +163 LYS 175 ILE 178 -0.36591 +164 THR 176 ILE 178 -0.76251 +165 THR 176 GLU 179 -0.38995 +166 ALA 177 GLU 179 -1.08651 +167 ALA 177 SER 180 -0.52122 +168 ILE 178 SER 180 -1.20928 +169 ILE 178 ALA 181 -0.64303 +170 GLU 179 ALA 181 -1.09544 +171 GLU 179 LEU 182 -0.41949 +172 SER 180 LEU 182 -1.01013 +173 SER 180 THR 183 -0.42411 +174 ALA 181 THR 183 -1.11028 +175 ALA 181 ALA 184 -0.52927 +176 LEU 182 ALA 184 -1.13534 +177 LEU 182 LEU 185 -0.48803 +178 THR 183 LEU 185 -1.02873 +179 THR 183 GLU 186 -0.39202 +180 ALA 184 GLU 186 -0.97584 +181 ALA 184 THR 187 -0.43661 +182 LEU 185 THR 187 -1.08066 +183 LEU 185 ALA 188 -0.42056 +184 GLU 186 ALA 188 -0.89846 +185 GLU 186 LEU 189 -0.32899 +186 THR 187 LEU 189 -1.07882 +187 ALA 188 LYS 190 -0.92351 +188 ASP 193 ALA 195 -1.03133 +189 ASP 193 ALA 196 -0.36420 +190 LYS 194 ALA 196 -0.87890 +191 LYS 194 ILE 197 -0.47816 +192 ALA 195 ILE 197 -1.21222 +193 ALA 195 GLU 198 -0.67971 +194 ALA 196 GLU 198 -1.34880 +195 ALA 196 ALA 199 -0.31574 +196 ILE 197 ALA 199 -0.59979 +197 GLU 198 LYS 200 -0.84658 +198 GLU 198 MET 201 -0.40474 +199 ALA 199 MET 201 -0.96543 +200 ALA 199 GLN 202 -0.62759 +201 LYS 200 GLN 202 -1.77434 +202 LYS 200 GLU 203 -0.68298 +203 MET 201 GLU 203 -0.95213 +204 MET 201 LEU 204 -0.46323 +205 GLN 202 LEU 204 -0.98886 +206 GLN 202 ALA 205 -0.51033 +207 GLU 203 ALA 205 -1.15482 +208 GLU 203 GLN 206 -0.41266 +209 LEU 204 GLN 206 -0.93863 +210 LEU 204 VAL 207 -0.40619 +211 ALA 205 VAL 207 -0.63849 +212 SER 208 LYS 210 -0.86939 +213 SER 208 LEU 211 -0.36695 +214 GLN 209 LEU 211 -0.81460 +215 GLN 209 MET 212 -0.39386 +216 LYS 210 MET 212 -1.29460 +217 LYS 210 GLU 213 -0.48831 +218 LEU 211 GLU 213 -1.15938 +219 LEU 211 ILE 214 -0.57779 +220 MET 212 ILE 214 -1.10735 +221 MET 212 ALA 215 -0.47101 +222 GLU 213 ALA 215 -0.85225 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.68466 + 2 VAL 7 ASN 28 -0.64374 + 3 PRO 9 LYS 27 -0.41250 + 4 LEU 10 ALA 26 -0.42776 + 5 LEU 10 GLY 56 -0.43318 + 6 SER 11 ILE 25 -0.53303 + 7 SER 11 GLN 55 -1.27506 + 8 LEU 12 THR 23 -0.72279 + 9 LEU 12 LEU 54 -0.32984 + 10 GLY 13 VAL 53 -0.94902 + 11 ILE 14 HIS 52 -0.87260 + 12 GLU 15 VAL 20 -0.52144 + 13 THR 16 GLY 18 -0.68723 + 14 THR 16 LEU 220 -0.54631 + 15 VAL 20 ARG 60 -0.83947 + 16 ALA 26 ASN 28 -0.52330 + 17 PRO 32 ILE 91 -0.43183 + 18 THR 33 ASP 90 -0.62306 + 19 LYS 34 PHE 89 -0.49483 + 20 HIS 35 THR 88 -0.49250 + 21 SER 36 VAL 87 -0.71008 + 22 GLN 37 GLU 86 -0.42477 + 23 PHE 39 GLN 84 -0.66724 + 24 PHE 39 ARG 219 -0.58421 + 25 THR 41 ARG 80 -0.34949 + 26 THR 41 LEU 220 -0.37439 + 27 GLU 43 ASN 45 -0.50380 + 28 GLU 43 PRO 79 -0.90910 + 29 ASP 44 ALA 78 -0.37362 + 30 SER 47 ASP 73 -0.45768 + 31 ALA 48 LEU 72 -0.57403 + 32 VAL 49 ASN 71 -0.41768 + 33 VAL 49 THR 223 -0.86761 + 34 SER 50 PHE 70 -0.38504 + 35 ILE 51 GLN 69 -0.41652 + 36 HIS 52 GLY 68 -0.55551 + 37 VAL 53 SER 66 -0.52970 + 38 LEU 54 LYS 65 -0.63863 + 39 ARG 60 ALA 62 -1.05469 + 40 ALA 61 ASP 63 -0.94533 + 41 PRO 79 GLY 81 -0.55364 + 42 GLU 86 ALA 101 -0.41706 + 43 VAL 87 SER 100 -0.33819 + 44 THR 88 VAL 99 -0.42502 + 45 PHE 89 HIS 98 -0.53170 + 46 ASP 90 LEU 97 -0.66584 + 47 ILE 91 GLY 95 -0.44656 + 48 ASP 92 ASP 94 -1.10692 + 49 ILE 96 ILE 114 -0.37526 + 50 LEU 97 THR 113 -0.51242 + 51 HIS 98 ILE 112 -0.52163 + 52 VAL 99 LYS 111 -0.51315 + 53 SER 100 GLN 110 -0.48022 + 54 ALA 101 GLU 109 -0.43639 + 55 LYS 102 LYS 108 -0.79395 + 56 ASP 103 ASN 105 -1.07191 + 57 ASP 103 SER 106 -0.58552 + 58 LYS 104 SER 106 -0.59408 + 59 LYS 115 SER 117 -0.96869 + 60 LEU 120 GLU 124 -0.40316 + 61 ASN 121 ASP 123 -1.22401 + 62 ASN 121 GLU 124 -0.75695 + 63 GLU 122 GLU 124 -2.00940 + 64 GLU 122 ILE 125 -0.38038 + 65 ASP 123 ILE 125 -0.60220 + 66 GLU 124 GLN 126 -1.09150 + 67 GLU 124 LYS 127 -0.60911 + 68 ILE 125 LYS 127 -1.79413 + 69 ILE 125 MET 128 -0.51990 + 70 GLN 126 MET 128 -1.31634 + 71 GLN 126 VAL 129 -0.76618 + 72 LYS 127 VAL 129 -1.33706 + 73 LYS 127 ARG 130 -0.49900 + 74 MET 128 ARG 130 -0.71747 + 75 MET 128 ASP 131 -0.35273 + 76 VAL 129 ASP 131 -0.98344 + 77 ASP 131 GLU 133 -1.28151 + 78 ASP 131 ALA 134 -0.50993 + 79 ALA 132 ALA 134 -1.10847 + 80 ALA 132 ASN 135 -0.72750 + 81 GLU 133 ASN 135 -1.88775 + 82 ASN 135 GLU 137 -0.91386 + 83 ASN 135 ALA 138 -0.39981 + 84 ALA 136 ALA 138 -1.01169 + 85 ALA 136 ASP 139 -0.64969 + 86 GLU 137 ASP 139 -2.38704 + 87 GLU 137 ARG 140 -0.79239 + 88 ALA 138 ARG 140 -0.93038 + 89 ALA 138 LYS 141 -0.55054 + 90 ASP 139 LYS 141 -1.24610 + 91 ARG 140 GLU 143 -0.31369 + 92 LYS 141 GLU 143 -1.14073 + 93 LYS 141 GLU 144 -0.43620 + 94 PHE 142 GLU 144 -0.97370 + 95 PHE 142 LEU 145 -0.53988 + 96 GLU 143 LEU 145 -1.65210 + 97 GLU 143 VAL 146 -0.60714 + 98 GLU 144 VAL 146 -0.94836 + 99 GLU 144 GLN 147 -0.47639 +100 LEU 145 GLN 147 -1.21718 +101 VAL 146 THR 148 -0.58929 +102 VAL 146 ARG 149 -0.33342 +103 GLN 147 ARG 149 -0.93843 +104 GLN 147 ASN 150 -0.47925 +105 THR 148 ASN 150 -1.20123 +106 THR 148 GLN 151 -0.69113 +107 ARG 149 GLN 151 -2.49038 +108 ARG 149 GLY 152 -0.89350 +109 ASN 150 GLY 152 -0.96701 +110 ASN 150 ASP 153 -0.34532 +111 GLN 151 ASP 153 -0.83322 +112 GLN 151 HIS 154 -0.37820 +113 GLY 152 HIS 154 -1.15529 +114 GLY 152 LEU 155 -0.56150 +115 ASP 153 LEU 155 -1.12620 +116 ASP 153 LEU 156 -0.49498 +117 HIS 154 LEU 156 -0.87622 +118 HIS 154 HIS 157 -0.45271 +119 LEU 155 HIS 157 -0.79298 +120 LEU 155 SER 158 -0.44999 +121 LEU 156 SER 158 -0.89852 +122 LEU 156 THR 159 -0.48605 +123 HIS 157 THR 159 -0.96301 +124 SER 158 ARG 160 -0.51695 +125 SER 158 LYS 161 -0.32650 +126 THR 159 LYS 161 -0.99632 +127 THR 159 GLN 162 -0.37111 +128 ARG 160 GLN 162 -0.72075 +129 LYS 161 VAL 163 -1.05748 +130 GLN 162 GLU 164 -0.62265 +131 GLN 162 GLU 165 -0.31500 +132 VAL 163 GLU 165 -1.16953 +133 VAL 163 ALA 166 -0.53453 +134 GLU 164 ALA 166 -2.26621 +135 ALA 166 ASP 168 -0.83794 +136 ALA 166 LYS 169 -0.40692 +137 GLY 167 LYS 169 -0.66038 +138 PRO 171 ASP 173 -0.97126 +139 PRO 171 ASP 174 -0.44192 +140 ALA 172 ASP 174 -0.98035 +141 ALA 172 LYS 175 -0.36739 +142 ASP 173 LYS 175 -0.71735 +143 ASP 173 THR 176 -0.30192 +144 ASP 174 THR 176 -0.92329 +145 LYS 175 ALA 177 -0.72626 +146 LYS 175 ILE 178 -0.36591 +147 THR 176 ILE 178 -0.76251 +148 THR 176 GLU 179 -0.38995 +149 ALA 177 GLU 179 -1.08651 +150 ALA 177 SER 180 -0.52122 +151 ILE 178 SER 180 -1.20928 +152 ILE 178 ALA 181 -0.64303 +153 GLU 179 ALA 181 -1.09544 +154 GLU 179 LEU 182 -0.41949 +155 SER 180 LEU 182 -1.01013 +156 SER 180 THR 183 -0.42411 +157 ALA 181 THR 183 -1.11028 +158 ALA 181 ALA 184 -0.52927 +159 LEU 182 ALA 184 -1.13534 +160 LEU 182 LEU 185 -0.48803 +161 THR 183 LEU 185 -1.02873 +162 THR 183 GLU 186 -0.39202 +163 ALA 184 GLU 186 -0.97584 +164 ALA 184 THR 187 -0.43661 +165 LEU 185 THR 187 -1.08066 +166 LEU 185 ALA 188 -0.42056 +167 GLU 186 ALA 188 -0.89846 +168 GLU 186 LEU 189 -0.32899 +169 THR 187 LEU 189 -1.07882 +170 ALA 188 LYS 190 -0.92351 +171 ASP 193 ALA 195 -1.03133 +172 ASP 193 ALA 196 -0.36420 +173 LYS 194 ALA 196 -0.87890 +174 LYS 194 ILE 197 -0.47816 +175 ALA 195 ILE 197 -1.21222 +176 ALA 195 GLU 198 -0.67971 +177 ALA 196 GLU 198 -1.34880 +178 ALA 196 ALA 199 -0.31574 +179 ILE 197 ALA 199 -0.59979 +180 GLU 198 LYS 200 -0.84658 +181 GLU 198 MET 201 -0.40474 +182 ALA 199 MET 201 -0.96543 +183 ALA 199 GLN 202 -0.62759 +184 LYS 200 GLN 202 -1.77434 +185 LYS 200 GLU 203 -0.68298 +186 MET 201 GLU 203 -0.95213 +187 MET 201 LEU 204 -0.46323 +188 GLN 202 LEU 204 -0.98886 +189 GLN 202 ALA 205 -0.51033 +190 GLU 203 ALA 205 -1.15482 +191 GLU 203 GLN 206 -0.41266 +192 LEU 204 GLN 206 -0.93863 +193 LEU 204 VAL 207 -0.40619 +194 ALA 205 VAL 207 -0.63849 +195 SER 208 LYS 210 -0.86939 +196 SER 208 LEU 211 -0.36695 +197 GLN 209 LEU 211 -0.81460 +198 GLN 209 MET 212 -0.39386 +199 LYS 210 MET 212 -1.29460 +200 LYS 210 GLU 213 -0.48831 +201 LEU 211 GLU 213 -1.15938 +202 LEU 211 ILE 214 -0.57779 +203 MET 212 ILE 214 -1.10735 +204 MET 212 ALA 215 -0.47101 +205 GLU 213 ALA 215 -0.85225 +Helix 1 123 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 171 177 +Helix 5 178 190 +Helix 6 193 200 +Helix 7 201 208 +Helix 8 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 37 91 85 +antiparallel beta 4 46 52 73 67 +antiparallel beta 5 85 90 101 96 +antiparallel beta 6 95 102 114 107 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 38 92 86 + beta 47 53 74 68 + beta 86 91 102 97 + beta 96 103 115 108 + helix 124 133 + helix 136 143 + helix 146 161 + helix 172 178 + helix 179 191 + helix 194 201 + helix 202 209 + helix 210 216 + roznica 0.283599521069430 1 + roznica 0.291403381056565 1 + roznica 0.299158986705743 1 + roznica 0.306863593229636 1 + roznica 0.314514822278150 1 + roznica 0.322110954464069 1 + roznica 0.329651145698834 1 + roznica 0.337135462918021 1 + roznica 0.344564815472700 1 + roznica 0.351940839876252 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 ILE 25 + 29 LEU 12 VAL 53 + 30 LEU 12 LEU 54 + 31 LEU 12 GLN 55 + 32 GLY 13 MET 21 + 33 GLY 13 THR 22 + 34 GLY 13 THR 23 + 35 GLY 13 HIS 52 + 36 GLY 13 VAL 53 + 37 GLY 13 LEU 54 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 GLY 19 ALA 61 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 VAL 20 ALA 61 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 PRO 32 ASP 92 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 ILE 85 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ILE 85 + 76 VAL 38 ASN 218 + 77 PHE 39 PRO 83 + 78 PHE 39 GLN 84 + 79 PHE 39 ASN 218 + 80 PHE 39 ARG 219 + 81 PHE 39 LEU 220 + 82 SER 40 ALA 42 + 83 SER 40 ARG 80 + 84 SER 40 GLY 81 + 85 SER 40 MET 82 + 86 SER 40 PRO 83 + 87 SER 40 ARG 219 + 88 SER 40 LEU 220 + 89 THR 41 GLU 43 + 90 THR 41 ARG 80 + 91 THR 41 LEU 220 + 92 THR 41 LEU 221 + 93 ALA 42 PRO 79 + 94 ALA 42 ARG 80 + 95 GLU 43 ASN 45 + 96 GLU 43 PRO 79 + 97 GLU 43 ARG 80 + 98 ASP 44 GLN 46 + 99 ASP 44 PRO 77 +100 ASP 44 ALA 78 +101 ASP 44 PRO 79 +102 ASN 45 SER 47 +103 ASN 45 PRO 77 +104 GLN 46 ALA 48 +105 SER 47 LEU 72 +106 SER 47 ASP 73 +107 SER 47 GLY 74 +108 SER 47 ILE 75 +109 ALA 48 ASN 71 +110 ALA 48 LEU 72 +111 ALA 48 ASP 73 +112 ALA 48 LEU 222 +113 ALA 48 THR 223 +114 VAL 49 PHE 70 +115 VAL 49 ASN 71 +116 VAL 49 LEU 222 +117 VAL 49 THR 223 +118 SER 50 GLN 69 +119 SER 50 PHE 70 +120 SER 50 ASN 71 +121 ILE 51 GLY 68 +122 ILE 51 GLN 69 +123 HIS 52 SER 66 +124 HIS 52 LEU 67 +125 HIS 52 GLY 68 +126 HIS 52 GLN 69 +127 VAL 53 LYS 65 +128 VAL 53 SER 66 +129 VAL 53 LEU 67 +130 LEU 54 ASN 64 +131 LEU 54 LYS 65 +132 LEU 54 SER 66 +133 GLN 55 ASN 64 +134 ARG 58 ARG 60 +135 LYS 59 ALA 61 +136 ARG 60 ALA 62 +137 ARG 60 ASP 63 +138 ALA 61 ASP 63 +139 ALA 62 ASN 64 +140 LYS 65 LEU 67 +141 SER 66 GLY 68 +142 LEU 72 GLY 74 +143 ASP 73 ILE 75 +144 ILE 75 PRO 77 +145 ALA 78 ARG 80 +146 PRO 79 GLY 81 +147 ARG 80 MET 82 +148 GLY 81 PRO 83 +149 GLN 84 GLU 86 +150 ILE 85 ALA 101 +151 ILE 85 LYS 102 +152 GLU 86 SER 100 +153 GLU 86 ALA 101 +154 VAL 87 VAL 99 +155 VAL 87 SER 100 +156 THR 88 HIS 98 +157 THR 88 VAL 99 +158 PHE 89 LEU 97 +159 PHE 89 HIS 98 +160 ASP 90 ILE 96 +161 ASP 90 LEU 97 +162 ILE 91 ALA 93 +163 ILE 91 ASP 94 +164 ILE 91 GLY 95 +165 ILE 91 ILE 96 +166 ILE 91 LEU 97 +167 ASP 92 ASP 94 +168 ASP 92 GLY 95 +169 ALA 93 GLY 95 +170 ASP 94 ILE 96 +171 GLY 95 LYS 115 +172 ILE 96 THR 113 +173 ILE 96 ILE 114 +174 ILE 96 LYS 115 +175 LEU 97 ILE 112 +176 LEU 97 THR 113 +177 HIS 98 LYS 111 +178 HIS 98 ILE 112 +179 HIS 98 THR 113 +180 VAL 99 GLN 110 +181 VAL 99 LYS 111 +182 SER 100 GLU 109 +183 SER 100 GLN 110 +184 ALA 101 LYS 108 +185 ALA 101 GLU 109 +186 LYS 102 LYS 104 +187 LYS 102 SER 106 +188 LYS 102 GLY 107 +189 LYS 102 LYS 108 +190 ASP 103 ASN 105 +191 ASP 103 SER 106 +192 ASP 103 GLY 107 +193 LYS 104 SER 106 +194 ASN 105 GLY 107 +195 SER 106 LYS 108 +196 ILE 114 ALA 116 +197 ILE 114 SER 117 +198 LYS 115 SER 117 +199 ALA 116 SER 118 +200 LEU 120 GLU 122 +201 LEU 120 ASP 123 +202 LEU 120 GLU 124 +203 ASN 121 ASP 123 +204 ASN 121 GLU 124 +205 GLU 122 GLU 124 +206 GLU 122 ILE 125 +207 ASP 123 ILE 125 +208 ASP 123 GLN 126 +209 GLU 124 GLN 126 +210 GLU 124 LYS 127 +211 ILE 125 LYS 127 +212 ILE 125 MET 128 +213 ILE 125 VAL 129 +214 GLN 126 MET 128 +215 GLN 126 VAL 129 +216 GLN 126 ARG 130 +217 LYS 127 VAL 129 +218 LYS 127 ARG 130 +219 LYS 127 ASP 131 +220 MET 128 ARG 130 +221 MET 128 ASP 131 +222 VAL 129 ASP 131 +223 VAL 129 ALA 132 +224 ARG 130 ALA 132 +225 ARG 130 GLU 133 +226 ASP 131 GLU 133 +227 ASP 131 ALA 134 +228 ASP 131 ASN 135 +229 ALA 132 ALA 134 +230 ALA 132 ASN 135 +231 GLU 133 ASN 135 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 ALA 136 ARG 140 +238 GLU 137 ASP 139 +239 GLU 137 ARG 140 +240 GLU 137 LYS 141 +241 ALA 138 ARG 140 +242 ALA 138 LYS 141 +243 ASP 139 LYS 141 +244 ASP 139 PHE 142 +245 ARG 140 PHE 142 +246 ARG 140 GLU 143 +247 LYS 141 GLU 143 +248 LYS 141 GLU 144 +249 PHE 142 GLU 144 +250 PHE 142 LEU 145 +251 PHE 142 VAL 146 +252 GLU 143 LEU 145 +253 GLU 143 VAL 146 +254 GLU 143 GLN 147 +255 GLU 144 VAL 146 +256 GLU 144 GLN 147 +257 LEU 145 GLN 147 +258 LEU 145 THR 148 +259 VAL 146 THR 148 +260 VAL 146 ARG 149 +261 VAL 146 ASN 150 +262 GLN 147 ARG 149 +263 GLN 147 ASN 150 +264 THR 148 ASN 150 +265 THR 148 GLN 151 +266 THR 148 GLY 152 +267 ARG 149 GLN 151 +268 ARG 149 GLY 152 +269 ARG 149 ASP 153 +270 ASN 150 GLY 152 +271 ASN 150 ASP 153 +272 GLN 151 ASP 153 +273 GLN 151 HIS 154 +274 GLY 152 HIS 154 +275 GLY 152 LEU 155 +276 GLY 152 LEU 156 +277 ASP 153 LEU 155 +278 ASP 153 LEU 156 +279 ASP 153 HIS 157 +280 HIS 154 LEU 156 +281 HIS 154 HIS 157 +282 HIS 154 SER 158 +283 LEU 155 HIS 157 +284 LEU 155 SER 158 +285 LEU 155 THR 159 +286 LEU 156 SER 158 +287 LEU 156 THR 159 +288 HIS 157 THR 159 +289 HIS 157 ARG 160 +290 SER 158 ARG 160 +291 SER 158 LYS 161 +292 SER 158 GLN 162 +293 THR 159 LYS 161 +294 THR 159 GLN 162 +295 ARG 160 GLN 162 +296 ARG 160 VAL 163 +297 LYS 161 VAL 163 +298 LYS 161 GLU 164 +299 GLN 162 GLU 164 +300 GLN 162 GLU 165 +301 VAL 163 GLU 165 +302 VAL 163 ALA 166 +303 GLU 164 ALA 166 +304 GLU 165 GLY 167 +305 ALA 166 ASP 168 +306 ALA 166 LYS 169 +307 GLY 167 LYS 169 +308 ASP 168 LEU 170 +309 LEU 170 ALA 172 +310 LEU 170 ASP 174 +311 PRO 171 ASP 173 +312 PRO 171 ASP 174 +313 ALA 172 ASP 174 +314 ALA 172 LYS 175 +315 ASP 173 LYS 175 +316 ASP 173 THR 176 +317 ASP 174 THR 176 +318 ASP 174 ALA 177 +319 LYS 175 ALA 177 +320 LYS 175 ILE 178 +321 LYS 175 GLU 179 +322 THR 176 ILE 178 +323 THR 176 GLU 179 +324 ALA 177 GLU 179 +325 ALA 177 SER 180 +326 ALA 177 ALA 181 +327 ILE 178 SER 180 +328 ILE 178 ALA 181 +329 ILE 178 LEU 182 +330 GLU 179 ALA 181 +331 GLU 179 LEU 182 +332 SER 180 LEU 182 +333 SER 180 THR 183 +334 ALA 181 THR 183 +335 ALA 181 ALA 184 +336 ALA 181 LEU 185 +337 LEU 182 ALA 184 +338 LEU 182 LEU 185 +339 THR 183 LEU 185 +340 THR 183 GLU 186 +341 ALA 184 GLU 186 +342 ALA 184 THR 187 +343 LEU 185 THR 187 +344 LEU 185 ALA 188 +345 GLU 186 ALA 188 +346 GLU 186 LEU 189 +347 THR 187 LEU 189 +348 THR 187 LYS 190 +349 ALA 188 LYS 190 +350 LEU 189 GLY 191 +351 GLY 191 ASP 193 +352 GLU 192 LYS 194 +353 ASP 193 ALA 195 +354 ASP 193 ALA 196 +355 LYS 194 ALA 196 +356 LYS 194 ILE 197 +357 LYS 194 GLU 198 +358 ALA 195 ILE 197 +359 ALA 195 GLU 198 +360 ALA 196 GLU 198 +361 ALA 196 ALA 199 +362 ILE 197 ALA 199 +363 ILE 197 LYS 200 +364 GLU 198 LYS 200 +365 GLU 198 MET 201 +366 ALA 199 MET 201 +367 ALA 199 GLN 202 +368 LYS 200 GLN 202 +369 LYS 200 GLU 203 +370 LYS 200 LEU 204 +371 MET 201 GLU 203 +372 MET 201 LEU 204 +373 MET 201 ALA 205 +374 GLN 202 LEU 204 +375 GLN 202 ALA 205 +376 GLU 203 ALA 205 +377 GLU 203 GLN 206 +378 LEU 204 GLN 206 +379 LEU 204 VAL 207 +380 ALA 205 VAL 207 +381 ALA 205 SER 208 +382 GLN 206 SER 208 +383 VAL 207 GLN 209 +384 SER 208 LYS 210 +385 SER 208 LEU 211 +386 GLN 209 LEU 211 +387 GLN 209 MET 212 +388 LYS 210 MET 212 +389 LYS 210 GLU 213 +390 LYS 210 ILE 214 +391 LEU 211 GLU 213 +392 LEU 211 ILE 214 +393 LEU 211 ALA 215 +394 MET 212 ILE 214 +395 MET 212 ALA 215 +396 GLU 213 ALA 215 + Hairpins: + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -213.759679088131 + VDW energy between peptide-group centers: -308.127536696407 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.71106 + 2 VAL 7 ASN 28 -0.64535 + 3 VAL 7 THR 29 -0.55079 + 4 THR 8 LYS 27 -0.34486 + 5 PRO 9 LYS 27 -0.40444 + 6 LEU 10 ALA 26 -0.43758 + 7 LEU 10 GLN 55 -0.57872 + 8 LEU 10 GLY 56 -0.47044 + 9 SER 11 ILE 25 -0.54477 + 10 SER 11 GLN 55 -1.46882 + 11 LEU 12 THR 23 -0.67814 + 12 LEU 12 LEU 24 -0.59390 + 13 LEU 12 LEU 54 -0.33553 + 14 GLY 13 VAL 53 -0.90435 + 15 ILE 14 ILE 51 -0.42931 + 16 ILE 14 HIS 52 -0.88063 + 17 GLU 15 GLY 19 -0.30815 + 18 GLU 15 VAL 20 -0.59074 + 19 THR 16 GLY 18 -0.84445 + 20 THR 16 LEU 220 -0.46950 + 21 GLY 19 ARG 60 -0.49647 + 22 VAL 20 LYS 59 -0.53384 + 23 VAL 20 ARG 60 -0.80073 + 24 ALA 26 ASN 28 -0.53183 + 25 PRO 32 ILE 91 -0.42139 + 26 THR 33 ASP 90 -0.62305 + 27 LYS 34 PHE 89 -0.47344 + 28 HIS 35 THR 88 -0.49476 + 29 SER 36 VAL 87 -0.78367 + 30 GLN 37 GLU 86 -0.33226 + 31 VAL 38 GLN 84 -0.37511 + 32 PHE 39 GLN 84 -0.47487 + 33 PHE 39 ARG 219 -0.62486 + 34 THR 41 ARG 80 -0.33921 + 35 THR 41 LEU 220 -0.32314 + 36 ALA 42 ARG 80 -0.39620 + 37 GLU 43 PRO 79 -1.20047 + 38 ASP 44 ALA 78 -0.35645 + 39 SER 47 ASP 73 -0.45975 + 40 SER 47 GLY 74 -0.45681 + 41 ALA 48 ASN 71 -0.51995 + 42 ALA 48 LEU 72 -0.57346 + 43 VAL 49 ASN 71 -0.41748 + 44 VAL 49 LEU 222 -0.35629 + 45 VAL 49 THR 223 -0.98721 + 46 SER 50 PHE 70 -0.41360 + 47 ILE 51 GLN 69 -0.43436 + 48 HIS 52 GLY 68 -0.61010 + 49 VAL 53 SER 66 -0.61093 + 50 LEU 54 ASN 64 -0.42113 + 51 LEU 54 LYS 65 -0.65629 + 52 ARG 60 ALA 62 -1.10316 + 53 ALA 61 ASP 63 -0.96207 + 54 PRO 79 GLY 81 -0.55806 + 55 GLU 86 ALA 101 -0.43750 + 56 THR 88 VAL 99 -0.36243 + 57 PHE 89 HIS 98 -0.53734 + 58 ASP 90 LEU 97 -0.66608 + 59 ILE 91 GLY 95 -0.45464 + 60 ILE 91 ILE 96 -0.43368 + 61 ASP 92 ASP 94 -1.14426 + 62 ILE 96 ILE 114 -0.36357 + 63 LEU 97 THR 113 -0.51566 + 64 HIS 98 ILE 112 -0.52755 + 65 VAL 99 LYS 111 -0.52155 + 66 SER 100 GLN 110 -0.50524 + 67 ALA 101 GLU 109 -0.41217 + 68 LYS 102 GLY 107 -0.75396 + 69 LYS 102 LYS 108 -0.80726 + 70 ASP 103 ASN 105 -1.06706 + 71 ASP 103 SER 106 -0.49713 + 72 LYS 115 SER 117 -1.01282 + 73 LEU 120 GLU 124 -0.43596 + 74 ASN 121 ASP 123 -1.30974 + 75 ASN 121 GLU 124 -0.91577 + 76 GLU 122 GLU 124 -2.51912 + 77 GLU 122 ILE 125 -0.37590 + 78 ASP 123 ILE 125 -0.50862 + 79 GLU 124 GLN 126 -0.95286 + 80 GLU 124 LYS 127 -0.59542 + 81 ILE 125 LYS 127 -1.94469 + 82 ILE 125 MET 128 -0.50349 + 83 GLN 126 MET 128 -1.46133 + 84 GLN 126 VAL 129 -0.88727 + 85 LYS 127 VAL 129 -1.24459 + 86 LYS 127 ARG 130 -0.50086 + 87 MET 128 ARG 130 -0.70612 + 88 MET 128 ASP 131 -0.36408 + 89 VAL 129 ASP 131 -1.00220 + 90 ASP 131 GLU 133 -1.15197 + 91 ASP 131 ALA 134 -0.47690 + 92 ALA 132 ALA 134 -1.07005 + 93 ALA 132 ASN 135 -0.82073 + 94 GLU 133 ASN 135 -2.55683 + 95 ASN 135 GLU 137 -0.84078 + 96 ASN 135 ALA 138 -0.38097 + 97 ALA 136 ALA 138 -1.01038 + 98 ALA 136 ASP 139 -0.67786 + 99 GLU 137 ASP 139 -3.01080 +100 GLU 137 ARG 140 -0.94380 +101 ALA 138 ARG 140 -0.93151 +102 ALA 138 LYS 141 -0.57576 +103 ASP 139 LYS 141 -1.24442 +104 LYS 141 GLU 143 -1.13154 +105 LYS 141 GLU 144 -0.43384 +106 PHE 142 GLU 144 -0.92783 +107 PHE 142 LEU 145 -0.55659 +108 GLU 143 LEU 145 -1.95895 +109 GLU 143 VAL 146 -0.65066 +110 GLU 144 VAL 146 -0.84974 +111 GLU 144 GLN 147 -0.46791 +112 LEU 145 GLN 147 -1.28108 +113 GLN 147 ARG 149 -0.88090 +114 GLN 147 ASN 150 -0.47896 +115 THR 148 ASN 150 -1.19060 +116 THR 148 GLN 151 -0.70157 +117 ARG 149 GLN 151 -3.55764 +118 ARG 149 GLY 152 -1.08297 +119 ASN 150 GLY 152 -0.92686 +120 ASN 150 ASP 153 -0.32004 +121 GLN 151 ASP 153 -0.80589 +122 GLN 151 HIS 154 -0.36045 +123 GLY 152 HIS 154 -1.21922 +124 GLY 152 LEU 155 -0.57184 +125 ASP 153 LEU 155 -1.13935 +126 ASP 153 LEU 156 -0.49188 +127 HIS 154 LEU 156 -0.84889 +128 HIS 154 HIS 157 -0.44419 +129 LEU 155 HIS 157 -0.79406 +130 LEU 155 SER 158 -0.46247 +131 LEU 156 SER 158 -0.93300 +132 LEU 156 THR 159 -0.53525 +133 HIS 157 THR 159 -0.96221 +134 THR 159 LYS 161 -0.93792 +135 THR 159 GLN 162 -0.34479 +136 ARG 160 GLN 162 -0.59470 +137 LYS 161 VAL 163 -1.09631 +138 VAL 163 GLU 165 -1.08489 +139 VAL 163 ALA 166 -0.54246 +140 GLU 164 ALA 166 -2.89299 +141 ALA 166 ASP 168 -0.86535 +142 ALA 166 LYS 169 -0.42852 +143 GLY 167 LYS 169 -0.68676 +144 PRO 171 ASP 173 -1.02085 +145 PRO 171 ASP 174 -0.46390 +146 ALA 172 ASP 174 -0.99794 +147 ALA 172 LYS 175 -0.36680 +148 ASP 173 LYS 175 -0.71170 +149 ASP 174 THR 176 -0.92880 +150 LYS 175 ALA 177 -0.67916 +151 LYS 175 ILE 178 -0.36064 +152 THR 176 ILE 178 -0.81898 +153 THR 176 GLU 179 -0.41416 +154 ALA 177 GLU 179 -1.13066 +155 ALA 177 SER 180 -0.55678 +156 ILE 178 SER 180 -1.25558 +157 ILE 178 ALA 181 -0.64098 +158 GLU 179 ALA 181 -1.04161 +159 GLU 179 LEU 182 -0.40860 +160 SER 180 LEU 182 -1.01653 +161 SER 180 THR 183 -0.41902 +162 ALA 181 THR 183 -1.13136 +163 ALA 181 ALA 184 -0.52466 +164 LEU 182 ALA 184 -1.11372 +165 LEU 182 LEU 185 -0.48959 +166 THR 183 LEU 185 -1.05491 +167 THR 183 GLU 186 -0.39950 +168 ALA 184 GLU 186 -1.00036 +169 ALA 184 THR 187 -0.44562 +170 LEU 185 THR 187 -1.07711 +171 LEU 185 ALA 188 -0.41414 +172 GLU 186 ALA 188 -0.87263 +173 GLU 186 LEU 189 -0.33255 +174 THR 187 LEU 189 -1.12600 +175 ALA 188 LYS 190 -0.93784 +176 ASP 193 ALA 195 -1.05158 +177 ASP 193 ALA 196 -0.35765 +178 LYS 194 ALA 196 -0.82941 +179 LYS 194 ILE 197 -0.48286 +180 ALA 195 ILE 197 -1.29234 +181 ALA 195 GLU 198 -0.73938 +182 ALA 196 GLU 198 -1.37653 +183 ALA 196 ALA 199 -0.30512 +184 ILE 197 ALA 199 -0.57312 +185 GLU 198 LYS 200 -0.75279 +186 GLU 198 MET 201 -0.39053 +187 ALA 199 MET 201 -1.06027 +188 ALA 199 GLN 202 -0.66045 +189 LYS 200 GLN 202 -2.04234 +190 LYS 200 GLU 203 -0.72728 +191 MET 201 GLU 203 -0.93924 +192 MET 201 LEU 204 -0.43902 +193 GLN 202 LEU 204 -0.97693 +194 GLN 202 ALA 205 -0.50930 +195 GLU 203 ALA 205 -1.14390 +196 GLU 203 GLN 206 -0.42098 +197 LEU 204 GLN 206 -0.99132 +198 LEU 204 VAL 207 -0.41689 +199 ALA 205 VAL 207 -0.63727 +200 SER 208 LYS 210 -0.85791 +201 SER 208 LEU 211 -0.34835 +202 GLN 209 LEU 211 -0.77529 +203 GLN 209 MET 212 -0.38242 +204 LYS 210 MET 212 -1.32411 +205 LYS 210 GLU 213 -0.50679 +206 LEU 211 GLU 213 -1.20512 +207 LEU 211 ILE 214 -0.60303 +208 MET 212 ILE 214 -1.12030 +209 MET 212 ALA 215 -0.46581 +210 GLU 213 ALA 215 -0.81724 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.71106 + 2 VAL 7 ASN 28 -0.64535 + 3 PRO 9 LYS 27 -0.40444 + 4 LEU 10 ALA 26 -0.43758 + 5 LEU 10 GLY 56 -0.47044 + 6 SER 11 ILE 25 -0.54477 + 7 SER 11 GLN 55 -1.46882 + 8 LEU 12 THR 23 -0.67814 + 9 LEU 12 LEU 54 -0.33553 + 10 GLY 13 VAL 53 -0.90435 + 11 ILE 14 HIS 52 -0.88063 + 12 GLU 15 VAL 20 -0.59074 + 13 THR 16 GLY 18 -0.84445 + 14 THR 16 LEU 220 -0.46950 + 15 VAL 20 ARG 60 -0.80073 + 16 ALA 26 ASN 28 -0.53183 + 17 PRO 32 ILE 91 -0.42139 + 18 THR 33 ASP 90 -0.62305 + 19 LYS 34 PHE 89 -0.47344 + 20 HIS 35 THR 88 -0.49476 + 21 SER 36 VAL 87 -0.78367 + 22 GLN 37 GLU 86 -0.33226 + 23 PHE 39 GLN 84 -0.47487 + 24 PHE 39 ARG 219 -0.62486 + 25 THR 41 LEU 220 -0.32314 + 26 ALA 42 ARG 80 -0.39620 + 27 GLU 43 PRO 79 -1.20047 + 28 ASP 44 ALA 78 -0.35645 + 29 SER 47 ASP 73 -0.45975 + 30 ALA 48 LEU 72 -0.57346 + 31 VAL 49 ASN 71 -0.41748 + 32 VAL 49 THR 223 -0.98721 + 33 SER 50 PHE 70 -0.41360 + 34 ILE 51 GLN 69 -0.43436 + 35 HIS 52 GLY 68 -0.61010 + 36 VAL 53 SER 66 -0.61093 + 37 LEU 54 LYS 65 -0.65629 + 38 ARG 60 ALA 62 -1.10316 + 39 ALA 61 ASP 63 -0.96207 + 40 PRO 79 GLY 81 -0.55806 + 41 GLU 86 ALA 101 -0.43750 + 42 THR 88 VAL 99 -0.36243 + 43 PHE 89 HIS 98 -0.53734 + 44 ASP 90 LEU 97 -0.66608 + 45 ILE 91 GLY 95 -0.45464 + 46 ASP 92 ASP 94 -1.14426 + 47 ILE 96 ILE 114 -0.36357 + 48 LEU 97 THR 113 -0.51566 + 49 HIS 98 ILE 112 -0.52755 + 50 VAL 99 LYS 111 -0.52155 + 51 SER 100 GLN 110 -0.50524 + 52 ALA 101 GLU 109 -0.41217 + 53 LYS 102 LYS 108 -0.80726 + 54 ASP 103 ASN 105 -1.06706 + 55 ASP 103 SER 106 -0.49713 + 56 LYS 115 SER 117 -1.01282 + 57 LEU 120 GLU 124 -0.43596 + 58 ASN 121 ASP 123 -1.30974 + 59 ASN 121 GLU 124 -0.91577 + 60 GLU 122 GLU 124 -2.51912 + 61 GLU 122 ILE 125 -0.37590 + 62 ASP 123 ILE 125 -0.50862 + 63 GLU 124 GLN 126 -0.95286 + 64 GLU 124 LYS 127 -0.59542 + 65 ILE 125 LYS 127 -1.94469 + 66 ILE 125 MET 128 -0.50349 + 67 GLN 126 MET 128 -1.46133 + 68 GLN 126 VAL 129 -0.88727 + 69 LYS 127 VAL 129 -1.24459 + 70 LYS 127 ARG 130 -0.50086 + 71 MET 128 ARG 130 -0.70612 + 72 MET 128 ASP 131 -0.36408 + 73 VAL 129 ASP 131 -1.00220 + 74 ASP 131 GLU 133 -1.15197 + 75 ASP 131 ALA 134 -0.47690 + 76 ALA 132 ALA 134 -1.07005 + 77 ALA 132 ASN 135 -0.82073 + 78 GLU 133 ASN 135 -2.55683 + 79 ASN 135 GLU 137 -0.84078 + 80 ASN 135 ALA 138 -0.38097 + 81 ALA 136 ALA 138 -1.01038 + 82 ALA 136 ASP 139 -0.67786 + 83 GLU 137 ASP 139 -3.01080 + 84 GLU 137 ARG 140 -0.94380 + 85 ALA 138 ARG 140 -0.93151 + 86 ALA 138 LYS 141 -0.57576 + 87 ASP 139 LYS 141 -1.24442 + 88 LYS 141 GLU 143 -1.13154 + 89 LYS 141 GLU 144 -0.43384 + 90 PHE 142 GLU 144 -0.92783 + 91 PHE 142 LEU 145 -0.55659 + 92 GLU 143 LEU 145 -1.95895 + 93 GLU 143 VAL 146 -0.65066 + 94 GLU 144 VAL 146 -0.84974 + 95 GLU 144 GLN 147 -0.46791 + 96 LEU 145 GLN 147 -1.28108 + 97 GLN 147 ARG 149 -0.88090 + 98 GLN 147 ASN 150 -0.47896 + 99 THR 148 ASN 150 -1.19060 +100 THR 148 GLN 151 -0.70157 +101 ARG 149 GLN 151 -3.55764 +102 ARG 149 GLY 152 -1.08297 +103 ASN 150 GLY 152 -0.92686 +104 ASN 150 ASP 153 -0.32004 +105 GLN 151 ASP 153 -0.80589 +106 GLN 151 HIS 154 -0.36045 +107 GLY 152 HIS 154 -1.21922 +108 GLY 152 LEU 155 -0.57184 +109 ASP 153 LEU 155 -1.13935 +110 ASP 153 LEU 156 -0.49188 +111 HIS 154 LEU 156 -0.84889 +112 HIS 154 HIS 157 -0.44419 +113 LEU 155 HIS 157 -0.79406 +114 LEU 155 SER 158 -0.46247 +115 LEU 156 SER 158 -0.93300 +116 LEU 156 THR 159 -0.53525 +117 HIS 157 THR 159 -0.96221 +118 THR 159 LYS 161 -0.93792 +119 THR 159 GLN 162 -0.34479 +120 ARG 160 GLN 162 -0.59470 +121 LYS 161 VAL 163 -1.09631 +122 VAL 163 GLU 165 -1.08489 +123 VAL 163 ALA 166 -0.54246 +124 GLU 164 ALA 166 -2.89299 +125 ALA 166 ASP 168 -0.86535 +126 ALA 166 LYS 169 -0.42852 +127 GLY 167 LYS 169 -0.68676 +128 PRO 171 ASP 173 -1.02085 +129 PRO 171 ASP 174 -0.46390 +130 ALA 172 ASP 174 -0.99794 +131 ALA 172 LYS 175 -0.36680 +132 ASP 173 LYS 175 -0.71170 +133 ASP 174 THR 176 -0.92880 +134 LYS 175 ALA 177 -0.67916 +135 LYS 175 ILE 178 -0.36064 +136 THR 176 ILE 178 -0.81898 +137 THR 176 GLU 179 -0.41416 +138 ALA 177 GLU 179 -1.13066 +139 ALA 177 SER 180 -0.55678 +140 ILE 178 SER 180 -1.25558 +141 ILE 178 ALA 181 -0.64098 +142 GLU 179 ALA 181 -1.04161 +143 GLU 179 LEU 182 -0.40860 +144 SER 180 LEU 182 -1.01653 +145 SER 180 THR 183 -0.41902 +146 ALA 181 THR 183 -1.13136 +147 ALA 181 ALA 184 -0.52466 +148 LEU 182 ALA 184 -1.11372 +149 LEU 182 LEU 185 -0.48959 +150 THR 183 LEU 185 -1.05491 +151 THR 183 GLU 186 -0.39950 +152 ALA 184 GLU 186 -1.00036 +153 ALA 184 THR 187 -0.44562 +154 LEU 185 THR 187 -1.07711 +155 LEU 185 ALA 188 -0.41414 +156 GLU 186 ALA 188 -0.87263 +157 GLU 186 LEU 189 -0.33255 +158 THR 187 LEU 189 -1.12600 +159 ALA 188 LYS 190 -0.93784 +160 ASP 193 ALA 195 -1.05158 +161 ASP 193 ALA 196 -0.35765 +162 LYS 194 ALA 196 -0.82941 +163 LYS 194 ILE 197 -0.48286 +164 ALA 195 ILE 197 -1.29234 +165 ALA 195 GLU 198 -0.73938 +166 ALA 196 GLU 198 -1.37653 +167 ALA 196 ALA 199 -0.30512 +168 ILE 197 ALA 199 -0.57312 +169 GLU 198 LYS 200 -0.75279 +170 GLU 198 MET 201 -0.39053 +171 ALA 199 MET 201 -1.06027 +172 ALA 199 GLN 202 -0.66045 +173 LYS 200 GLN 202 -2.04234 +174 LYS 200 GLU 203 -0.72728 +175 MET 201 GLU 203 -0.93924 +176 MET 201 LEU 204 -0.43902 +177 GLN 202 LEU 204 -0.97693 +178 GLN 202 ALA 205 -0.50930 +179 GLU 203 ALA 205 -1.14390 +180 GLU 203 GLN 206 -0.42098 +181 LEU 204 GLN 206 -0.99132 +182 LEU 204 VAL 207 -0.41689 +183 ALA 205 VAL 207 -0.63727 +184 SER 208 LYS 210 -0.85791 +185 SER 208 LEU 211 -0.34835 +186 GLN 209 LEU 211 -0.77529 +187 GLN 209 MET 212 -0.38242 +188 LYS 210 MET 212 -1.32411 +189 LYS 210 GLU 213 -0.50679 +190 LEU 211 GLU 213 -1.20512 +191 LEU 211 ILE 214 -0.60303 +192 MET 212 ILE 214 -1.12030 +193 MET 212 ALA 215 -0.46581 +194 GLU 213 ALA 215 -0.81724 +Helix 1 123 131 +Helix 2 135 142 +Helix 3 148 160 +Helix 4 174 190 +Helix 5 193 200 +Helix 6 201 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 37 91 85 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 87 90 99 96 +antiparallel beta 7 95 102 114 107 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 38 92 86 + beta 42 45 81 78 + beta 47 53 74 68 + beta 88 91 100 97 + beta 96 103 115 108 + helix 124 132 + helix 136 143 + helix 149 161 + helix 175 191 + helix 194 201 + helix 202 209 + helix 210 216 + roznica 0.359276326256944 1 + roznica 0.366563168348873 1 + roznica 0.373804163293784 1 + roznica 0.381002200133471 1 + roznica 0.388160071046650 1 + roznica 0.395280332791981 1 + roznica 0.402365301547314 1 + roznica 0.409417273884276 1 + roznica 0.416439061504764 1 + roznica 0.423434821501862 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 VAL 20 ALA 61 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 ILE 85 + 74 GLN 37 GLU 86 + 75 VAL 38 GLN 84 + 76 VAL 38 ILE 85 + 77 VAL 38 ASN 218 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ASN 218 + 81 PHE 39 ARG 219 + 82 PHE 39 LEU 220 + 83 SER 40 ALA 42 + 84 SER 40 ARG 80 + 85 SER 40 GLY 81 + 86 SER 40 MET 82 + 87 SER 40 PRO 83 + 88 SER 40 ARG 219 + 89 SER 40 LEU 220 + 90 THR 41 GLU 43 + 91 THR 41 ARG 80 + 92 THR 41 LEU 220 + 93 THR 41 LEU 221 + 94 ALA 42 PRO 79 + 95 ALA 42 ARG 80 + 96 GLU 43 ASN 45 + 97 GLU 43 ALA 78 + 98 GLU 43 PRO 79 + 99 GLU 43 ARG 80 +100 ASP 44 GLN 46 +101 ASP 44 PRO 77 +102 ASP 44 ALA 78 +103 ASP 44 PRO 79 +104 ASN 45 SER 47 +105 ASN 45 PRO 77 +106 SER 47 LEU 72 +107 SER 47 ASP 73 +108 SER 47 GLY 74 +109 SER 47 ILE 75 +110 ALA 48 ASN 71 +111 ALA 48 LEU 72 +112 ALA 48 ASP 73 +113 ALA 48 THR 223 +114 VAL 49 PHE 70 +115 VAL 49 ASN 71 +116 VAL 49 LEU 222 +117 VAL 49 THR 223 +118 SER 50 GLN 69 +119 SER 50 PHE 70 +120 SER 50 ASN 71 +121 ILE 51 GLY 68 +122 ILE 51 GLN 69 +123 HIS 52 SER 66 +124 HIS 52 LEU 67 +125 HIS 52 GLY 68 +126 HIS 52 GLN 69 +127 VAL 53 LYS 65 +128 VAL 53 SER 66 +129 VAL 53 LEU 67 +130 LEU 54 ASN 64 +131 LEU 54 LYS 65 +132 LEU 54 SER 66 +133 GLN 55 ASN 64 +134 ARG 58 ARG 60 +135 LYS 59 ALA 61 +136 ARG 60 ALA 62 +137 ARG 60 ASP 63 +138 ALA 61 ASP 63 +139 ALA 62 ASN 64 +140 LYS 65 LEU 67 +141 SER 66 GLY 68 +142 LEU 72 GLY 74 +143 ASP 73 ILE 75 +144 ILE 75 PRO 77 +145 ALA 78 ARG 80 +146 PRO 79 GLY 81 +147 ARG 80 MET 82 +148 GLY 81 PRO 83 +149 GLN 84 GLU 86 +150 ILE 85 ALA 101 +151 ILE 85 LYS 102 +152 GLU 86 SER 100 +153 GLU 86 ALA 101 +154 VAL 87 SER 100 +155 THR 88 HIS 98 +156 THR 88 VAL 99 +157 PHE 89 LEU 97 +158 PHE 89 HIS 98 +159 ASP 90 ILE 96 +160 ASP 90 LEU 97 +161 ILE 91 ALA 93 +162 ILE 91 ASP 94 +163 ILE 91 GLY 95 +164 ILE 91 ILE 96 +165 ILE 91 LEU 97 +166 ASP 92 ASP 94 +167 ASP 92 GLY 95 +168 ALA 93 GLY 95 +169 GLY 95 LYS 115 +170 ILE 96 THR 113 +171 ILE 96 ILE 114 +172 ILE 96 LYS 115 +173 LEU 97 ILE 112 +174 LEU 97 THR 113 +175 HIS 98 LYS 111 +176 HIS 98 ILE 112 +177 HIS 98 THR 113 +178 VAL 99 GLN 110 +179 VAL 99 LYS 111 +180 SER 100 GLU 109 +181 SER 100 GLN 110 +182 ALA 101 LYS 108 +183 ALA 101 GLU 109 +184 LYS 102 LYS 104 +185 LYS 102 ASN 105 +186 LYS 102 SER 106 +187 LYS 102 GLY 107 +188 LYS 102 LYS 108 +189 ASP 103 ASN 105 +190 ASP 103 SER 106 +191 ASP 103 GLY 107 +192 LYS 104 SER 106 +193 ASN 105 GLY 107 +194 SER 106 LYS 108 +195 ILE 114 ALA 116 +196 ILE 114 SER 117 +197 LYS 115 SER 117 +198 ALA 116 SER 118 +199 GLY 119 ASN 121 +200 LEU 120 GLU 122 +201 LEU 120 ASP 123 +202 LEU 120 GLU 124 +203 ASN 121 ASP 123 +204 ASN 121 GLU 124 +205 GLU 122 GLU 124 +206 GLU 122 ILE 125 +207 ASP 123 ILE 125 +208 ASP 123 GLN 126 +209 GLU 124 GLN 126 +210 GLU 124 LYS 127 +211 ILE 125 LYS 127 +212 ILE 125 MET 128 +213 ILE 125 VAL 129 +214 GLN 126 MET 128 +215 GLN 126 VAL 129 +216 GLN 126 ARG 130 +217 LYS 127 VAL 129 +218 LYS 127 ARG 130 +219 LYS 127 ASP 131 +220 MET 128 ARG 130 +221 MET 128 ASP 131 +222 VAL 129 ASP 131 +223 VAL 129 ALA 132 +224 ARG 130 ALA 132 +225 ARG 130 GLU 133 +226 ASP 131 GLU 133 +227 ASP 131 ALA 134 +228 ASP 131 ASN 135 +229 ALA 132 ALA 134 +230 ALA 132 ASN 135 +231 GLU 133 ASN 135 +232 GLU 133 ALA 136 +233 ALA 134 ALA 136 +234 ASN 135 GLU 137 +235 ASN 135 ALA 138 +236 ALA 136 ALA 138 +237 ALA 136 ASP 139 +238 ALA 136 ARG 140 +239 GLU 137 ASP 139 +240 GLU 137 ARG 140 +241 GLU 137 LYS 141 +242 ALA 138 ARG 140 +243 ALA 138 LYS 141 +244 ASP 139 LYS 141 +245 ASP 139 PHE 142 +246 ARG 140 PHE 142 +247 ARG 140 GLU 143 +248 LYS 141 GLU 143 +249 LYS 141 GLU 144 +250 PHE 142 GLU 144 +251 PHE 142 LEU 145 +252 PHE 142 VAL 146 +253 GLU 143 LEU 145 +254 GLU 143 VAL 146 +255 GLU 143 GLN 147 +256 GLU 144 VAL 146 +257 GLU 144 GLN 147 +258 LEU 145 GLN 147 +259 LEU 145 THR 148 +260 VAL 146 THR 148 +261 VAL 146 ARG 149 +262 VAL 146 ASN 150 +263 GLN 147 ARG 149 +264 GLN 147 ASN 150 +265 THR 148 ASN 150 +266 THR 148 GLN 151 +267 THR 148 GLY 152 +268 ARG 149 GLN 151 +269 ARG 149 GLY 152 +270 ARG 149 ASP 153 +271 ASN 150 GLY 152 +272 ASN 150 ASP 153 +273 GLN 151 ASP 153 +274 GLN 151 HIS 154 +275 GLY 152 HIS 154 +276 GLY 152 LEU 155 +277 GLY 152 LEU 156 +278 ASP 153 LEU 155 +279 ASP 153 LEU 156 +280 ASP 153 HIS 157 +281 HIS 154 LEU 156 +282 HIS 154 HIS 157 +283 HIS 154 SER 158 +284 LEU 155 HIS 157 +285 LEU 155 SER 158 +286 LEU 155 THR 159 +287 LEU 156 SER 158 +288 LEU 156 THR 159 +289 HIS 157 THR 159 +290 HIS 157 ARG 160 +291 SER 158 ARG 160 +292 SER 158 LYS 161 +293 SER 158 GLN 162 +294 THR 159 LYS 161 +295 THR 159 GLN 162 +296 ARG 160 GLN 162 +297 ARG 160 VAL 163 +298 LYS 161 VAL 163 +299 LYS 161 GLU 164 +300 GLN 162 GLU 164 +301 GLN 162 GLU 165 +302 VAL 163 GLU 165 +303 VAL 163 ALA 166 +304 GLU 164 ALA 166 +305 GLU 164 GLY 167 +306 GLU 165 GLY 167 +307 ALA 166 ASP 168 +308 ALA 166 LYS 169 +309 GLY 167 LYS 169 +310 ASP 168 LEU 170 +311 LEU 170 ALA 172 +312 LEU 170 ASP 174 +313 PRO 171 ASP 173 +314 PRO 171 ASP 174 +315 ALA 172 ASP 174 +316 ALA 172 LYS 175 +317 ASP 173 LYS 175 +318 ASP 173 THR 176 +319 ASP 174 THR 176 +320 ASP 174 ALA 177 +321 LYS 175 ALA 177 +322 LYS 175 ILE 178 +323 LYS 175 GLU 179 +324 THR 176 ILE 178 +325 THR 176 GLU 179 +326 ALA 177 GLU 179 +327 ALA 177 SER 180 +328 ALA 177 ALA 181 +329 ILE 178 SER 180 +330 ILE 178 ALA 181 +331 ILE 178 LEU 182 +332 GLU 179 ALA 181 +333 GLU 179 LEU 182 +334 SER 180 LEU 182 +335 SER 180 THR 183 +336 ALA 181 THR 183 +337 ALA 181 ALA 184 +338 ALA 181 LEU 185 +339 LEU 182 ALA 184 +340 LEU 182 LEU 185 +341 THR 183 LEU 185 +342 THR 183 GLU 186 +343 ALA 184 GLU 186 +344 ALA 184 THR 187 +345 LEU 185 THR 187 +346 LEU 185 ALA 188 +347 GLU 186 ALA 188 +348 GLU 186 LEU 189 +349 THR 187 LEU 189 +350 THR 187 LYS 190 +351 ALA 188 LYS 190 +352 LEU 189 GLY 191 +353 GLY 191 ASP 193 +354 GLU 192 LYS 194 +355 ASP 193 ALA 195 +356 ASP 193 ALA 196 +357 LYS 194 ALA 196 +358 LYS 194 ILE 197 +359 LYS 194 GLU 198 +360 ALA 195 ILE 197 +361 ALA 195 GLU 198 +362 ALA 196 GLU 198 +363 ALA 196 ALA 199 +364 ILE 197 ALA 199 +365 ILE 197 LYS 200 +366 GLU 198 LYS 200 +367 GLU 198 MET 201 +368 ALA 199 MET 201 +369 ALA 199 GLN 202 +370 LYS 200 GLN 202 +371 LYS 200 GLU 203 +372 LYS 200 LEU 204 +373 MET 201 GLU 203 +374 MET 201 LEU 204 +375 MET 201 ALA 205 +376 GLN 202 LEU 204 +377 GLN 202 ALA 205 +378 GLU 203 ALA 205 +379 GLU 203 GLN 206 +380 LEU 204 GLN 206 +381 LEU 204 VAL 207 +382 ALA 205 VAL 207 +383 ALA 205 SER 208 +384 GLN 206 SER 208 +385 VAL 207 GLN 209 +386 SER 208 LYS 210 +387 SER 208 LEU 211 +388 GLN 209 LEU 211 +389 GLN 209 MET 212 +390 LYS 210 MET 212 +391 LYS 210 GLU 213 +392 LYS 210 ILE 214 +393 LEU 211 GLU 213 +394 LEU 211 ILE 214 +395 LEU 211 ALA 215 +396 MET 212 ILE 214 +397 MET 212 ALA 215 +398 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -220.145898837571 + VDW energy between peptide-group centers: -176.575837403066 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.71741 + 2 VAL 7 ASN 28 -0.63947 + 3 VAL 7 THR 29 -0.56313 + 4 THR 8 LYS 27 -0.33320 + 5 PRO 9 LYS 27 -0.39695 + 6 LEU 10 ALA 26 -0.45229 + 7 LEU 10 GLN 55 -0.61914 + 8 LEU 10 GLY 56 -0.50715 + 9 SER 11 ILE 25 -0.56542 + 10 SER 11 GLN 55 -1.62489 + 11 LEU 12 THR 23 -0.61944 + 12 LEU 12 LEU 24 -0.53312 + 13 LEU 12 LEU 54 -0.36520 + 14 GLY 13 VAL 53 -0.84722 + 15 ILE 14 ILE 51 -0.35758 + 16 ILE 14 HIS 52 -0.74274 + 17 GLU 15 VAL 20 -0.68121 + 18 THR 16 GLY 18 -1.12739 + 19 THR 16 LEU 220 -0.36637 + 20 GLY 19 ARG 60 -0.49858 + 21 VAL 20 LYS 59 -0.52847 + 22 VAL 20 ARG 60 -0.76116 + 23 ALA 26 ASN 28 -0.53900 + 24 PRO 32 ILE 91 -0.41289 + 25 THR 33 ASP 90 -0.61075 + 26 LYS 34 PHE 89 -0.44396 + 27 HIS 35 THR 88 -0.49468 + 28 SER 36 VAL 87 -0.84084 + 29 PHE 39 GLN 84 -0.33948 + 30 PHE 39 ARG 219 -0.66073 + 31 THR 41 ARG 80 -0.32819 + 32 ALA 42 ARG 80 -0.45907 + 33 GLU 43 PRO 79 -1.51619 + 34 ASP 44 ALA 78 -0.34404 + 35 SER 47 ASP 73 -0.47591 + 36 SER 47 GLY 74 -0.44013 + 37 ALA 48 ASN 71 -0.54721 + 38 ALA 48 LEU 72 -0.60664 + 39 VAL 49 ASN 71 -0.44101 + 40 VAL 49 LEU 222 -0.31167 + 41 VAL 49 THR 223 -1.01877 + 42 SER 50 PHE 70 -0.45264 + 43 ILE 51 GLN 69 -0.46058 + 44 HIS 52 GLY 68 -0.67817 + 45 VAL 53 SER 66 -0.72864 + 46 LEU 54 ASN 64 -0.42593 + 47 LEU 54 LYS 65 -0.66738 + 48 ARG 60 ALA 62 -1.14066 + 49 ALA 61 ASP 63 -0.97296 + 50 PRO 79 GLY 81 -0.56305 + 51 ILE 85 ALA 101 -0.33620 + 52 GLU 86 ALA 101 -0.46272 + 53 PHE 89 HIS 98 -0.54081 + 54 ASP 90 LEU 97 -0.66489 + 55 ILE 91 GLY 95 -0.46023 + 56 ILE 91 ILE 96 -0.43575 + 57 ASP 92 ASP 94 -1.17911 + 58 ILE 96 ILE 114 -0.34838 + 59 LEU 97 THR 113 -0.52096 + 60 HIS 98 ILE 112 -0.52809 + 61 VAL 99 LYS 111 -0.55790 + 62 SER 100 GLU 109 -0.30676 + 63 SER 100 GLN 110 -0.54944 + 64 ALA 101 GLU 109 -0.38229 + 65 LYS 102 GLY 107 -0.85201 + 66 LYS 102 LYS 108 -0.75257 + 67 ASP 103 ASN 105 -0.96466 + 68 ASP 103 SER 106 -0.41134 + 69 LYS 115 SER 117 -1.05004 + 70 LEU 120 GLU 124 -0.46830 + 71 ASN 121 ASP 123 -1.39090 + 72 ASN 121 GLU 124 -1.09563 + 73 GLU 122 GLU 124 -3.13744 + 74 GLU 122 ILE 125 -0.37624 + 75 GLU 124 GLN 126 -0.82106 + 76 GLU 124 LYS 127 -0.56997 + 77 ILE 125 LYS 127 -2.09986 + 78 ILE 125 MET 128 -0.46478 + 79 GLN 126 MET 128 -1.64859 + 80 GLN 126 VAL 129 -1.01699 + 81 LYS 127 VAL 129 -1.18041 + 82 LYS 127 ARG 130 -0.50890 + 83 MET 128 ARG 130 -0.71578 + 84 MET 128 ASP 131 -0.38511 + 85 VAL 129 ASP 131 -1.02728 + 86 ASP 131 GLU 133 -1.02442 + 87 ASP 131 ALA 134 -0.44357 + 88 ALA 132 ALA 134 -1.02732 + 89 ALA 132 ASN 135 -0.91260 + 90 GLU 133 ASN 135 -3.47168 + 91 ASN 135 GLU 137 -0.76264 + 92 ASN 135 ALA 138 -0.36108 + 93 ALA 136 ALA 138 -1.02637 + 94 ALA 136 ASP 139 -0.67831 + 95 GLU 137 ASP 139 -3.77794 + 96 GLU 137 ARG 140 -1.11706 + 97 ALA 138 ARG 140 -0.97348 + 98 ALA 138 LYS 141 -0.61005 + 99 ASP 139 LYS 141 -1.24350 +100 LYS 141 GLU 143 -1.08593 +101 LYS 141 GLU 144 -0.42694 +102 PHE 142 GLU 144 -0.89772 +103 PHE 142 LEU 145 -0.54942 +104 GLU 143 LEU 145 -2.32651 +105 GLU 143 VAL 146 -0.68925 +106 GLU 144 VAL 146 -0.76526 +107 GLU 144 GLN 147 -0.46048 +108 LEU 145 GLN 147 -1.35562 +109 GLN 147 ARG 149 -0.81179 +110 GLN 147 ASN 150 -0.47383 +111 THR 148 ASN 150 -1.19687 +112 THR 148 GLN 151 -0.64526 +113 ARG 149 GLN 151 -5.21531 +114 ARG 149 GLY 152 -1.28421 +115 ASN 150 GLY 152 -0.90465 +116 GLN 151 ASP 153 -0.79518 +117 GLN 151 HIS 154 -0.34776 +118 GLY 152 HIS 154 -1.33631 +119 GLY 152 LEU 155 -0.58425 +120 ASP 153 LEU 155 -1.16173 +121 ASP 153 LEU 156 -0.48949 +122 HIS 154 LEU 156 -0.83402 +123 HIS 154 HIS 157 -0.43881 +124 LEU 155 HIS 157 -0.81435 +125 LEU 155 SER 158 -0.47994 +126 LEU 156 SER 158 -0.98021 +127 LEU 156 THR 159 -0.58247 +128 HIS 157 THR 159 -0.96050 +129 THR 159 LYS 161 -0.88694 +130 THR 159 GLN 162 -0.32062 +131 ARG 160 GLN 162 -0.50710 +132 LYS 161 VAL 163 -1.10096 +133 VAL 163 GLU 165 -0.96077 +134 VAL 163 ALA 166 -0.53537 +135 GLU 164 ALA 166 -3.55774 +136 ALA 166 ASP 168 -0.89693 +137 ALA 166 LYS 169 -0.45210 +138 GLY 167 LYS 169 -0.73031 +139 PRO 171 ASP 173 -1.08416 +140 PRO 171 ASP 174 -0.49020 +141 ALA 172 ASP 174 -1.03377 +142 ALA 172 LYS 175 -0.36943 +143 ASP 173 LYS 175 -0.72472 +144 ASP 174 THR 176 -0.93782 +145 LYS 175 ALA 177 -0.64895 +146 LYS 175 ILE 178 -0.35664 +147 THR 176 ILE 178 -0.88691 +148 THR 176 GLU 179 -0.43953 +149 ALA 177 GLU 179 -1.17033 +150 ALA 177 SER 180 -0.59153 +151 ILE 178 SER 180 -1.32486 +152 ILE 178 ALA 181 -0.63727 +153 GLU 179 ALA 181 -0.99318 +154 GLU 179 LEU 182 -0.39911 +155 SER 180 LEU 182 -1.02998 +156 SER 180 THR 183 -0.41302 +157 ALA 181 THR 183 -1.16587 +158 ALA 181 ALA 184 -0.52145 +159 LEU 182 ALA 184 -1.10046 +160 LEU 182 LEU 185 -0.49062 +161 THR 183 LEU 185 -1.08907 +162 THR 183 GLU 186 -0.40796 +163 ALA 184 GLU 186 -1.04416 +164 ALA 184 THR 187 -0.45680 +165 LEU 185 THR 187 -1.08469 +166 LEU 185 ALA 188 -0.40916 +167 GLU 186 ALA 188 -0.85593 +168 GLU 186 LEU 189 -0.33454 +169 THR 187 LEU 189 -1.17496 +170 ALA 188 LYS 190 -0.95580 +171 ASP 193 ALA 195 -1.06599 +172 ASP 193 ALA 196 -0.35039 +173 LYS 194 ALA 196 -0.79218 +174 LYS 194 ILE 197 -0.48696 +175 ALA 195 ILE 197 -1.39013 +176 ALA 195 GLU 198 -0.80047 +177 ALA 196 GLU 198 -1.40661 +178 ILE 197 ALA 199 -0.56053 +179 GLU 198 LYS 200 -0.68448 +180 GLU 198 MET 201 -0.38075 +181 ALA 199 MET 201 -1.19924 +182 ALA 199 GLN 202 -0.68311 +183 LYS 200 GLN 202 -2.36835 +184 LYS 200 GLU 203 -0.76062 +185 MET 201 GLU 203 -0.94396 +186 MET 201 LEU 204 -0.41605 +187 GLN 202 LEU 204 -0.98352 +188 GLN 202 ALA 205 -0.50719 +189 GLU 203 ALA 205 -1.13757 +190 GLU 203 GLN 206 -0.42931 +191 LEU 204 GLN 206 -1.06018 +192 LEU 204 VAL 207 -0.42848 +193 ALA 205 VAL 207 -0.64917 +194 SER 208 LYS 210 -0.85199 +195 SER 208 LEU 211 -0.33250 +196 GLN 209 LEU 211 -0.74618 +197 GLN 209 MET 212 -0.37208 +198 LYS 210 MET 212 -1.34993 +199 LYS 210 GLU 213 -0.52409 +200 LEU 211 GLU 213 -1.25555 +201 LEU 211 ILE 214 -0.62802 +202 MET 212 ILE 214 -1.13372 +203 MET 212 ALA 215 -0.46112 +204 GLU 213 ALA 215 -0.78689 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.71741 + 2 VAL 7 ASN 28 -0.63947 + 3 PRO 9 LYS 27 -0.39695 + 4 LEU 10 ALA 26 -0.45229 + 5 LEU 10 GLY 56 -0.50715 + 6 SER 11 ILE 25 -0.56542 + 7 SER 11 GLN 55 -1.62489 + 8 LEU 12 THR 23 -0.61944 + 9 LEU 12 LEU 54 -0.36520 + 10 GLY 13 VAL 53 -0.84722 + 11 ILE 14 HIS 52 -0.74274 + 12 GLU 15 VAL 20 -0.68121 + 13 THR 16 GLY 18 -1.12739 + 14 THR 16 LEU 220 -0.36637 + 15 VAL 20 ARG 60 -0.76116 + 16 ALA 26 ASN 28 -0.53900 + 17 PRO 32 ILE 91 -0.41289 + 18 THR 33 ASP 90 -0.61075 + 19 LYS 34 PHE 89 -0.44396 + 20 HIS 35 THR 88 -0.49468 + 21 SER 36 VAL 87 -0.84084 + 22 PHE 39 GLN 84 -0.33948 + 23 PHE 39 ARG 219 -0.66073 + 24 ALA 42 ARG 80 -0.45907 + 25 GLU 43 PRO 79 -1.51619 + 26 ASP 44 ALA 78 -0.34404 + 27 SER 47 ASP 73 -0.47591 + 28 ALA 48 LEU 72 -0.60664 + 29 VAL 49 ASN 71 -0.44101 + 30 VAL 49 THR 223 -1.01877 + 31 SER 50 PHE 70 -0.45264 + 32 ILE 51 GLN 69 -0.46058 + 33 HIS 52 GLY 68 -0.67817 + 34 VAL 53 SER 66 -0.72864 + 35 LEU 54 LYS 65 -0.66738 + 36 ARG 60 ALA 62 -1.14066 + 37 ALA 61 ASP 63 -0.97296 + 38 PRO 79 GLY 81 -0.56305 + 39 GLU 86 ALA 101 -0.46272 + 40 PHE 89 HIS 98 -0.54081 + 41 ASP 90 LEU 97 -0.66489 + 42 ILE 91 GLY 95 -0.46023 + 43 ASP 92 ASP 94 -1.17911 + 44 ILE 96 ILE 114 -0.34838 + 45 LEU 97 THR 113 -0.52096 + 46 HIS 98 ILE 112 -0.52809 + 47 VAL 99 LYS 111 -0.55790 + 48 SER 100 GLN 110 -0.54944 + 49 ALA 101 GLU 109 -0.38229 + 50 LYS 102 GLY 107 -0.85201 + 51 ASP 103 ASN 105 -0.96466 + 52 ASP 103 SER 106 -0.41134 + 53 LYS 115 SER 117 -1.05004 + 54 LEU 120 GLU 124 -0.46830 + 55 ASN 121 ASP 123 -1.39090 + 56 ASN 121 GLU 124 -1.09563 + 57 GLU 122 GLU 124 -3.13744 + 58 GLU 122 ILE 125 -0.37624 + 59 GLU 124 GLN 126 -0.82106 + 60 GLU 124 LYS 127 -0.56997 + 61 ILE 125 LYS 127 -2.09986 + 62 ILE 125 MET 128 -0.46478 + 63 GLN 126 MET 128 -1.64859 + 64 GLN 126 VAL 129 -1.01699 + 65 LYS 127 VAL 129 -1.18041 + 66 LYS 127 ARG 130 -0.50890 + 67 MET 128 ARG 130 -0.71578 + 68 MET 128 ASP 131 -0.38511 + 69 VAL 129 ASP 131 -1.02728 + 70 ASP 131 GLU 133 -1.02442 + 71 ASP 131 ALA 134 -0.44357 + 72 ALA 132 ALA 134 -1.02732 + 73 ALA 132 ASN 135 -0.91260 + 74 GLU 133 ASN 135 -3.47168 + 75 ASN 135 GLU 137 -0.76264 + 76 ASN 135 ALA 138 -0.36108 + 77 ALA 136 ALA 138 -1.02637 + 78 ALA 136 ASP 139 -0.67831 + 79 GLU 137 ASP 139 -3.77794 + 80 GLU 137 ARG 140 -1.11706 + 81 ALA 138 ARG 140 -0.97348 + 82 ALA 138 LYS 141 -0.61005 + 83 ASP 139 LYS 141 -1.24350 + 84 LYS 141 GLU 143 -1.08593 + 85 LYS 141 GLU 144 -0.42694 + 86 PHE 142 GLU 144 -0.89772 + 87 PHE 142 LEU 145 -0.54942 + 88 GLU 143 LEU 145 -2.32651 + 89 GLU 143 VAL 146 -0.68925 + 90 GLU 144 VAL 146 -0.76526 + 91 GLU 144 GLN 147 -0.46048 + 92 LEU 145 GLN 147 -1.35562 + 93 GLN 147 ARG 149 -0.81179 + 94 GLN 147 ASN 150 -0.47383 + 95 THR 148 ASN 150 -1.19687 + 96 THR 148 GLN 151 -0.64526 + 97 ARG 149 GLN 151 -5.21531 + 98 ARG 149 GLY 152 -1.28421 + 99 ASN 150 GLY 152 -0.90465 +100 GLN 151 ASP 153 -0.79518 +101 GLN 151 HIS 154 -0.34776 +102 GLY 152 HIS 154 -1.33631 +103 GLY 152 LEU 155 -0.58425 +104 ASP 153 LEU 155 -1.16173 +105 ASP 153 LEU 156 -0.48949 +106 HIS 154 LEU 156 -0.83402 +107 HIS 154 HIS 157 -0.43881 +108 LEU 155 HIS 157 -0.81435 +109 LEU 155 SER 158 -0.47994 +110 LEU 156 SER 158 -0.98021 +111 LEU 156 THR 159 -0.58247 +112 HIS 157 THR 159 -0.96050 +113 THR 159 LYS 161 -0.88694 +114 THR 159 GLN 162 -0.32062 +115 ARG 160 GLN 162 -0.50710 +116 LYS 161 VAL 163 -1.10096 +117 VAL 163 GLU 165 -0.96077 +118 VAL 163 ALA 166 -0.53537 +119 GLU 164 ALA 166 -3.55774 +120 ALA 166 ASP 168 -0.89693 +121 ALA 166 LYS 169 -0.45210 +122 GLY 167 LYS 169 -0.73031 +123 PRO 171 ASP 173 -1.08416 +124 PRO 171 ASP 174 -0.49020 +125 ALA 172 ASP 174 -1.03377 +126 ALA 172 LYS 175 -0.36943 +127 ASP 173 LYS 175 -0.72472 +128 ASP 174 THR 176 -0.93782 +129 LYS 175 ALA 177 -0.64895 +130 LYS 175 ILE 178 -0.35664 +131 THR 176 ILE 178 -0.88691 +132 THR 176 GLU 179 -0.43953 +133 ALA 177 GLU 179 -1.17033 +134 ALA 177 SER 180 -0.59153 +135 ILE 178 SER 180 -1.32486 +136 ILE 178 ALA 181 -0.63727 +137 GLU 179 ALA 181 -0.99318 +138 GLU 179 LEU 182 -0.39911 +139 SER 180 LEU 182 -1.02998 +140 SER 180 THR 183 -0.41302 +141 ALA 181 THR 183 -1.16587 +142 ALA 181 ALA 184 -0.52145 +143 LEU 182 ALA 184 -1.10046 +144 LEU 182 LEU 185 -0.49062 +145 THR 183 LEU 185 -1.08907 +146 THR 183 GLU 186 -0.40796 +147 ALA 184 GLU 186 -1.04416 +148 ALA 184 THR 187 -0.45680 +149 LEU 185 THR 187 -1.08469 +150 LEU 185 ALA 188 -0.40916 +151 GLU 186 ALA 188 -0.85593 +152 GLU 186 LEU 189 -0.33454 +153 THR 187 LEU 189 -1.17496 +154 ALA 188 LYS 190 -0.95580 +155 ASP 193 ALA 195 -1.06599 +156 ASP 193 ALA 196 -0.35039 +157 LYS 194 ALA 196 -0.79218 +158 LYS 194 ILE 197 -0.48696 +159 ALA 195 ILE 197 -1.39013 +160 ALA 195 GLU 198 -0.80047 +161 ALA 196 GLU 198 -1.40661 +162 ILE 197 ALA 199 -0.56053 +163 GLU 198 LYS 200 -0.68448 +164 GLU 198 MET 201 -0.38075 +165 ALA 199 MET 201 -1.19924 +166 ALA 199 GLN 202 -0.68311 +167 LYS 200 GLN 202 -2.36835 +168 LYS 200 GLU 203 -0.76062 +169 MET 201 GLU 203 -0.94396 +170 MET 201 LEU 204 -0.41605 +171 GLN 202 LEU 204 -0.98352 +172 GLN 202 ALA 205 -0.50719 +173 GLU 203 ALA 205 -1.13757 +174 GLU 203 GLN 206 -0.42931 +175 LEU 204 GLN 206 -1.06018 +176 LEU 204 VAL 207 -0.42848 +177 ALA 205 VAL 207 -0.64917 +178 SER 208 LYS 210 -0.85199 +179 SER 208 LEU 211 -0.33250 +180 GLN 209 LEU 211 -0.74618 +181 GLN 209 MET 212 -0.37208 +182 LYS 210 MET 212 -1.34993 +183 LYS 210 GLU 213 -0.52409 +184 LEU 211 GLU 213 -1.25555 +185 LEU 211 ILE 214 -0.62802 +186 MET 212 ILE 214 -1.13372 +187 MET 212 ALA 215 -0.46112 +188 GLU 213 ALA 215 -0.78689 +Helix 1 123 131 +Helix 2 135 142 +Helix 3 150 159 +Helix 4 174 190 +Helix 5 193 199 +Helix 6 200 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 37 92 87 + beta 42 45 81 78 + beta 47 53 74 68 + beta 96 102 115 109 + helix 124 132 + helix 136 143 + helix 151 160 + helix 175 191 + helix 194 200 + helix 201 209 + helix 210 216 + roznica 0.430407907109100 1 + roznica 0.437368637749715 1 + roznica 0.444322377509469 1 + roznica 0.451267813853947 1 + roznica 0.458195599690067 1 + roznica 0.465091719095324 1 + roznica 0.471941905597843 1 + roznica 0.478733811678394 1 + roznica 0.485457064078494 1 + roznica 0.492102585042673 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 MET 17 LEU 221 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 VAL 20 ALA 61 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 THR 33 PHE 89 + 67 THR 33 ASP 90 + 68 LYS 34 THR 88 + 69 LYS 34 PHE 89 + 70 HIS 35 VAL 87 + 71 HIS 35 THR 88 + 72 SER 36 GLU 86 + 73 SER 36 VAL 87 + 74 GLN 37 GLU 86 + 75 VAL 38 GLN 84 + 76 VAL 38 ASN 218 + 77 VAL 38 ARG 219 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ASN 218 + 81 PHE 39 ARG 219 + 82 PHE 39 LEU 220 + 83 SER 40 ALA 42 + 84 SER 40 ARG 80 + 85 SER 40 GLY 81 + 86 SER 40 MET 82 + 87 SER 40 PRO 83 + 88 SER 40 ARG 219 + 89 SER 40 LEU 220 + 90 THR 41 GLU 43 + 91 THR 41 ARG 80 + 92 THR 41 LEU 220 + 93 THR 41 LEU 221 + 94 ALA 42 PRO 79 + 95 ALA 42 ARG 80 + 96 GLU 43 ASN 45 + 97 GLU 43 ALA 78 + 98 GLU 43 PRO 79 + 99 GLU 43 ARG 80 +100 ASP 44 GLN 46 +101 ASP 44 PRO 77 +102 ASP 44 ALA 78 +103 ASP 44 PRO 79 +104 ASN 45 SER 47 +105 ASN 45 PRO 77 +106 GLN 46 ALA 48 +107 SER 47 LEU 72 +108 SER 47 ASP 73 +109 SER 47 GLY 74 +110 SER 47 ILE 75 +111 ALA 48 ASN 71 +112 ALA 48 LEU 72 +113 ALA 48 ASP 73 +114 ALA 48 THR 223 +115 VAL 49 PHE 70 +116 VAL 49 ASN 71 +117 VAL 49 LEU 222 +118 VAL 49 THR 223 +119 SER 50 GLN 69 +120 SER 50 PHE 70 +121 SER 50 ASN 71 +122 ILE 51 GLY 68 +123 ILE 51 GLN 69 +124 HIS 52 SER 66 +125 HIS 52 LEU 67 +126 HIS 52 GLY 68 +127 HIS 52 GLN 69 +128 VAL 53 LYS 65 +129 VAL 53 SER 66 +130 VAL 53 LEU 67 +131 LEU 54 ASN 64 +132 LEU 54 LYS 65 +133 LEU 54 SER 66 +134 GLN 55 ASN 64 +135 ARG 58 ARG 60 +136 LYS 59 ALA 61 +137 ARG 60 ALA 62 +138 ARG 60 ASP 63 +139 ALA 61 ASP 63 +140 ALA 62 ASN 64 +141 LYS 65 LEU 67 +142 SER 66 GLY 68 +143 LEU 72 GLY 74 +144 ASP 73 ILE 75 +145 ILE 75 PRO 77 +146 ALA 78 ARG 80 +147 PRO 79 GLY 81 +148 ARG 80 MET 82 +149 GLY 81 PRO 83 +150 PRO 83 ILE 85 +151 ILE 85 ALA 101 +152 ILE 85 LYS 102 +153 GLU 86 SER 100 +154 GLU 86 ALA 101 +155 VAL 87 SER 100 +156 THR 88 HIS 98 +157 THR 88 VAL 99 +158 PHE 89 LEU 97 +159 PHE 89 HIS 98 +160 ASP 90 ILE 96 +161 ASP 90 LEU 97 +162 ASP 90 HIS 98 +163 ILE 91 ALA 93 +164 ILE 91 ASP 94 +165 ILE 91 GLY 95 +166 ILE 91 ILE 96 +167 ILE 91 LEU 97 +168 ASP 92 ASP 94 +169 ASP 92 GLY 95 +170 ALA 93 GLY 95 +171 GLY 95 LYS 115 +172 ILE 96 THR 113 +173 ILE 96 ILE 114 +174 ILE 96 LYS 115 +175 LEU 97 ILE 112 +176 LEU 97 THR 113 +177 HIS 98 LYS 111 +178 HIS 98 ILE 112 +179 HIS 98 THR 113 +180 VAL 99 GLN 110 +181 VAL 99 LYS 111 +182 SER 100 GLU 109 +183 SER 100 GLN 110 +184 ALA 101 LYS 108 +185 ALA 101 GLU 109 +186 LYS 102 LYS 104 +187 LYS 102 ASN 105 +188 LYS 102 SER 106 +189 LYS 102 GLY 107 +190 LYS 102 LYS 108 +191 ASP 103 ASN 105 +192 ASP 103 SER 106 +193 ASP 103 GLY 107 +194 LYS 104 SER 106 +195 ASN 105 GLY 107 +196 SER 106 LYS 108 +197 ILE 114 ALA 116 +198 ILE 114 SER 117 +199 LYS 115 SER 117 +200 ALA 116 SER 118 +201 GLY 119 ASN 121 +202 LEU 120 GLU 122 +203 LEU 120 ASP 123 +204 LEU 120 GLU 124 +205 ASN 121 ASP 123 +206 ASN 121 GLU 124 +207 GLU 122 GLU 124 +208 GLU 122 ILE 125 +209 ASP 123 ILE 125 +210 ASP 123 GLN 126 +211 GLU 124 GLN 126 +212 GLU 124 LYS 127 +213 ILE 125 LYS 127 +214 ILE 125 MET 128 +215 ILE 125 VAL 129 +216 GLN 126 MET 128 +217 GLN 126 VAL 129 +218 GLN 126 ARG 130 +219 LYS 127 VAL 129 +220 LYS 127 ARG 130 +221 LYS 127 ASP 131 +222 MET 128 ARG 130 +223 MET 128 ASP 131 +224 VAL 129 ASP 131 +225 VAL 129 ALA 132 +226 ARG 130 ALA 132 +227 ARG 130 GLU 133 +228 ASP 131 GLU 133 +229 ASP 131 ALA 134 +230 ASP 131 ASN 135 +231 ALA 132 ALA 134 +232 ALA 132 ASN 135 +233 GLU 133 ASN 135 +234 GLU 133 ALA 136 +235 ALA 134 ALA 136 +236 ASN 135 GLU 137 +237 ASN 135 ALA 138 +238 ALA 136 ALA 138 +239 ALA 136 ASP 139 +240 ALA 136 ARG 140 +241 GLU 137 ASP 139 +242 GLU 137 ARG 140 +243 GLU 137 LYS 141 +244 ALA 138 ARG 140 +245 ALA 138 LYS 141 +246 ASP 139 LYS 141 +247 ASP 139 PHE 142 +248 ARG 140 PHE 142 +249 ARG 140 GLU 143 +250 LYS 141 GLU 143 +251 LYS 141 GLU 144 +252 PHE 142 GLU 144 +253 PHE 142 LEU 145 +254 PHE 142 VAL 146 +255 GLU 143 LEU 145 +256 GLU 143 VAL 146 +257 GLU 143 GLN 147 +258 GLU 144 VAL 146 +259 GLU 144 GLN 147 +260 LEU 145 GLN 147 +261 LEU 145 THR 148 +262 VAL 146 THR 148 +263 VAL 146 ARG 149 +264 VAL 146 ASN 150 +265 GLN 147 ARG 149 +266 GLN 147 ASN 150 +267 THR 148 ASN 150 +268 THR 148 GLN 151 +269 THR 148 GLY 152 +270 ARG 149 GLN 151 +271 ARG 149 GLY 152 +272 ARG 149 ASP 153 +273 ASN 150 GLY 152 +274 ASN 150 ASP 153 +275 GLN 151 ASP 153 +276 GLN 151 HIS 154 +277 GLY 152 HIS 154 +278 GLY 152 LEU 155 +279 GLY 152 LEU 156 +280 ASP 153 LEU 155 +281 ASP 153 LEU 156 +282 ASP 153 HIS 157 +283 HIS 154 LEU 156 +284 HIS 154 HIS 157 +285 HIS 154 SER 158 +286 LEU 155 HIS 157 +287 LEU 155 SER 158 +288 LEU 155 THR 159 +289 LEU 156 SER 158 +290 LEU 156 THR 159 +291 HIS 157 THR 159 +292 HIS 157 ARG 160 +293 SER 158 ARG 160 +294 SER 158 LYS 161 +295 SER 158 GLN 162 +296 THR 159 LYS 161 +297 THR 159 GLN 162 +298 ARG 160 GLN 162 +299 ARG 160 VAL 163 +300 LYS 161 VAL 163 +301 LYS 161 GLU 164 +302 GLN 162 GLU 164 +303 GLN 162 GLU 165 +304 VAL 163 GLU 165 +305 VAL 163 ALA 166 +306 GLU 164 ALA 166 +307 GLU 164 GLY 167 +308 GLU 165 GLY 167 +309 ALA 166 ASP 168 +310 ALA 166 LYS 169 +311 GLY 167 LYS 169 +312 ASP 168 LEU 170 +313 LEU 170 ALA 172 +314 LEU 170 ASP 174 +315 PRO 171 ASP 173 +316 PRO 171 ASP 174 +317 ALA 172 ASP 174 +318 ALA 172 LYS 175 +319 ASP 173 LYS 175 +320 ASP 173 THR 176 +321 ASP 174 THR 176 +322 ASP 174 ALA 177 +323 LYS 175 ALA 177 +324 LYS 175 ILE 178 +325 LYS 175 GLU 179 +326 THR 176 ILE 178 +327 THR 176 GLU 179 +328 ALA 177 GLU 179 +329 ALA 177 SER 180 +330 ALA 177 ALA 181 +331 ILE 178 SER 180 +332 ILE 178 ALA 181 +333 ILE 178 LEU 182 +334 GLU 179 ALA 181 +335 GLU 179 LEU 182 +336 SER 180 LEU 182 +337 SER 180 THR 183 +338 ALA 181 THR 183 +339 ALA 181 ALA 184 +340 ALA 181 LEU 185 +341 LEU 182 ALA 184 +342 LEU 182 LEU 185 +343 THR 183 LEU 185 +344 THR 183 GLU 186 +345 ALA 184 GLU 186 +346 ALA 184 THR 187 +347 LEU 185 THR 187 +348 LEU 185 ALA 188 +349 GLU 186 ALA 188 +350 GLU 186 LEU 189 +351 THR 187 LEU 189 +352 THR 187 LYS 190 +353 ALA 188 LYS 190 +354 LEU 189 GLY 191 +355 GLY 191 ASP 193 +356 GLU 192 LYS 194 +357 ASP 193 ALA 195 +358 ASP 193 ALA 196 +359 LYS 194 ALA 196 +360 LYS 194 ILE 197 +361 LYS 194 GLU 198 +362 ALA 195 ILE 197 +363 ALA 195 GLU 198 +364 ALA 196 GLU 198 +365 ALA 196 ALA 199 +366 ILE 197 ALA 199 +367 ILE 197 LYS 200 +368 GLU 198 LYS 200 +369 GLU 198 MET 201 +370 ALA 199 MET 201 +371 ALA 199 GLN 202 +372 ALA 199 GLU 203 +373 LYS 200 GLN 202 +374 LYS 200 GLU 203 +375 LYS 200 LEU 204 +376 MET 201 GLU 203 +377 MET 201 LEU 204 +378 MET 201 ALA 205 +379 GLN 202 LEU 204 +380 GLN 202 ALA 205 +381 GLU 203 ALA 205 +382 GLU 203 GLN 206 +383 LEU 204 GLN 206 +384 LEU 204 VAL 207 +385 ALA 205 VAL 207 +386 ALA 205 SER 208 +387 GLN 206 SER 208 +388 VAL 207 GLN 209 +389 SER 208 LYS 210 +390 SER 208 LEU 211 +391 GLN 209 LEU 211 +392 GLN 209 MET 212 +393 LYS 210 MET 212 +394 LYS 210 GLU 213 +395 LYS 210 ILE 214 +396 LEU 211 GLU 213 +397 LEU 211 ILE 214 +398 LEU 211 ALA 215 +399 MET 212 ILE 214 +400 MET 212 ALA 215 +401 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -228.150988609073 + VDW energy between peptide-group centers: 20.6974192548139 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.70494 + 2 VAL 7 ASN 28 -0.62478 + 3 VAL 7 THR 29 -0.58732 + 4 THR 8 LYS 27 -0.32284 + 5 PRO 9 LYS 27 -0.39039 + 6 LEU 10 ALA 26 -0.46940 + 7 LEU 10 GLN 55 -0.66309 + 8 LEU 10 GLY 56 -0.53617 + 9 SER 11 ILE 25 -0.59418 + 10 SER 11 GLN 55 -1.72235 + 11 LEU 12 THR 23 -0.55722 + 12 LEU 12 LEU 24 -0.46800 + 13 LEU 12 LEU 54 -0.41202 + 14 GLY 13 MET 21 -0.32866 + 15 GLY 13 THR 22 -0.30558 + 16 GLY 13 VAL 53 -0.72914 + 17 ILE 14 HIS 52 -0.56197 + 18 GLU 15 GLY 19 -0.30690 + 19 GLU 15 VAL 20 -0.77689 + 20 THR 16 GLY 18 -1.56602 + 21 GLY 19 ARG 60 -0.50490 + 22 VAL 20 LYS 59 -0.52148 + 23 VAL 20 ARG 60 -0.72296 + 24 ALA 26 ASN 28 -0.54762 + 25 PRO 32 ILE 91 -0.40937 + 26 THR 33 ASP 90 -0.58942 + 27 LYS 34 PHE 89 -0.41019 + 28 HIS 35 THR 88 -0.49013 + 29 SER 36 VAL 87 -0.86168 + 30 PHE 39 ARG 219 -0.69675 + 31 THR 41 ARG 80 -0.31830 + 32 ALA 42 ARG 80 -0.51197 + 33 GLU 43 PRO 79 -1.77353 + 34 ASP 44 ALA 78 -0.33420 + 35 SER 47 ASP 73 -0.45284 + 36 SER 47 GLY 74 -0.47225 + 37 ALA 48 ASN 71 -0.48680 + 38 ALA 48 LEU 72 -0.75568 + 39 VAL 49 ASN 71 -0.47337 + 40 VAL 49 THR 223 -0.96264 + 41 SER 50 PHE 70 -0.48917 + 42 ILE 51 GLN 69 -0.49526 + 43 HIS 52 GLY 68 -0.74266 + 44 VAL 53 SER 66 -0.86971 + 45 LEU 54 ASN 64 -0.42107 + 46 LEU 54 LYS 65 -0.66869 + 47 ARG 60 ALA 62 -1.16253 + 48 ALA 61 ASP 63 -0.97724 + 49 PRO 79 GLY 81 -0.56996 + 50 ILE 85 ALA 101 -0.49091 + 51 GLU 86 ALA 101 -0.47173 + 52 PHE 89 HIS 98 -0.53932 + 53 ASP 90 LEU 97 -0.66286 + 54 ILE 91 GLY 95 -0.46147 + 55 ILE 91 ILE 96 -0.43585 + 56 ASP 92 ASP 94 -1.20485 + 57 ILE 96 ILE 114 -0.33237 + 58 LEU 97 THR 113 -0.52665 + 59 HIS 98 ILE 112 -0.52666 + 60 VAL 99 LYS 111 -0.59848 + 61 SER 100 GLU 109 -0.35815 + 62 SER 100 GLN 110 -0.59148 + 63 ALA 101 GLU 109 -0.35323 + 64 LYS 102 GLY 107 -0.93566 + 65 LYS 102 LYS 108 -0.63633 + 66 ASP 103 ASN 105 -0.82244 + 67 ASP 103 SER 106 -0.35023 + 68 LYS 115 SER 117 -1.07291 + 69 LEU 120 GLU 124 -0.49573 + 70 ASN 121 ASP 123 -1.46695 + 71 ASN 121 GLU 124 -1.26798 + 72 GLU 122 GLU 124 -3.75722 + 73 GLU 122 ILE 125 -0.38122 + 74 GLU 124 GLN 126 -0.72216 + 75 GLU 124 LYS 127 -0.53660 + 76 ILE 125 LYS 127 -2.23920 + 77 ILE 125 MET 128 -0.42550 + 78 GLN 126 MET 128 -1.89975 + 79 GLN 126 VAL 129 -1.15753 + 80 LYS 127 VAL 129 -1.16749 + 81 LYS 127 ARG 130 -0.52894 + 82 MET 128 ARG 130 -0.74977 + 83 MET 128 ASP 131 -0.41533 + 84 VAL 129 ASP 131 -1.05392 + 85 ASP 131 GLU 133 -0.92929 + 86 ASP 131 ALA 134 -0.41579 + 87 ALA 132 ALA 134 -0.99417 + 88 ALA 132 ASN 135 -0.98972 + 89 GLU 133 ASN 135 -4.46545 + 90 ASN 135 GLU 137 -0.70795 + 91 ASN 135 ALA 138 -0.34565 + 92 ALA 136 ALA 138 -1.06779 + 93 ALA 136 ASP 139 -0.66638 + 94 GLU 137 ASP 139 -4.57457 + 95 GLU 137 ARG 140 -1.28295 + 96 ALA 138 ARG 140 -1.06408 + 97 ALA 138 LYS 141 -0.65487 + 98 ASP 139 LYS 141 -1.24804 + 99 LYS 141 GLU 143 -1.02638 +100 LYS 141 GLU 144 -0.41699 +101 PHE 142 GLU 144 -0.89092 +102 PHE 142 LEU 145 -0.52048 +103 GLU 143 LEU 145 -2.73319 +104 GLU 143 VAL 146 -0.71867 +105 GLU 144 VAL 146 -0.70159 +106 GLU 144 GLN 147 -0.45056 +107 LEU 145 GLN 147 -1.42069 +108 GLN 147 ARG 149 -0.76226 +109 GLN 147 ASN 150 -0.46793 +110 THR 148 ASN 150 -1.21694 +111 THR 148 GLN 151 -0.54770 +112 ARG 149 GLN 151 -7.08673 +113 ARG 149 GLY 152 -1.40689 +114 ASN 150 GLY 152 -0.90223 +115 GLN 151 ASP 153 -0.80949 +116 GLN 151 HIS 154 -0.34807 +117 GLY 152 HIS 154 -1.53012 +118 GLY 152 LEU 155 -0.60537 +119 ASP 153 LEU 155 -1.19177 +120 ASP 153 LEU 156 -0.48824 +121 HIS 154 LEU 156 -0.83149 +122 HIS 154 HIS 157 -0.43647 +123 LEU 155 HIS 157 -0.85119 +124 LEU 155 SER 158 -0.50214 +125 LEU 156 SER 158 -1.04183 +126 LEU 156 THR 159 -0.62249 +127 HIS 157 THR 159 -0.96109 +128 THR 159 LYS 161 -0.85722 +129 THR 159 GLN 162 -0.30319 +130 LYS 161 VAL 163 -1.06348 +131 VAL 163 GLU 165 -0.83097 +132 VAL 163 ALA 166 -0.51945 +133 GLU 164 ALA 166 -4.13076 +134 ALA 166 ASP 168 -0.93438 +135 ALA 166 LYS 169 -0.47441 +136 GLY 167 LYS 169 -0.78581 +137 PRO 171 ASP 173 -1.16034 +138 PRO 171 ASP 174 -0.52234 +139 ALA 172 ASP 174 -1.09174 +140 ALA 172 LYS 175 -0.37491 +141 ASP 173 LYS 175 -0.75191 +142 ASP 174 THR 176 -0.94604 +143 LYS 175 ALA 177 -0.63523 +144 LYS 175 ILE 178 -0.35239 +145 THR 176 ILE 178 -0.95142 +146 THR 176 GLU 179 -0.46263 +147 ALA 177 GLU 179 -1.20597 +148 ALA 177 SER 180 -0.62238 +149 ILE 178 SER 180 -1.41336 +150 ILE 178 ALA 181 -0.63562 +151 GLU 179 ALA 181 -0.95530 +152 GLU 179 LEU 182 -0.39147 +153 SER 180 LEU 182 -1.04906 +154 SER 180 THR 183 -0.40616 +155 ALA 181 THR 183 -1.20751 +156 ALA 181 ALA 184 -0.51903 +157 LEU 182 ALA 184 -1.09902 +158 LEU 182 LEU 185 -0.49164 +159 THR 183 LEU 185 -1.12898 +160 THR 183 GLU 186 -0.41656 +161 ALA 184 GLU 186 -1.10380 +162 ALA 184 THR 187 -0.46924 +163 LEU 185 THR 187 -1.10281 +164 LEU 185 ALA 188 -0.40662 +165 GLU 186 ALA 188 -0.85017 +166 GLU 186 LEU 189 -0.33547 +167 THR 187 LEU 189 -1.22233 +168 ALA 188 LYS 190 -0.97383 +169 ASP 193 ALA 195 -1.07176 +170 ASP 193 ALA 196 -0.34372 +171 LYS 194 ALA 196 -0.77262 +172 LYS 194 ILE 197 -0.49131 +173 ALA 195 ILE 197 -1.49362 +174 ALA 195 GLU 198 -0.85288 +175 ALA 196 GLU 198 -1.43971 +176 ILE 197 ALA 199 -0.55710 +177 GLU 198 LYS 200 -0.65169 +178 GLU 198 MET 201 -0.37712 +179 ALA 199 MET 201 -1.36794 +180 ALA 199 GLN 202 -0.69923 +181 LYS 200 GLN 202 -2.70324 +182 LYS 200 GLU 203 -0.77557 +183 MET 201 GLU 203 -0.96179 +184 MET 201 LEU 204 -0.39557 +185 GLN 202 LEU 204 -1.00260 +186 GLN 202 ALA 205 -0.50501 +187 GLU 203 ALA 205 -1.14084 +188 GLU 203 GLN 206 -0.43641 +189 LEU 204 GLN 206 -1.13959 +190 LEU 204 VAL 207 -0.44090 +191 ALA 205 VAL 207 -0.67336 +192 SER 208 LYS 210 -0.85049 +193 SER 208 LEU 211 -0.31955 +194 GLN 209 LEU 211 -0.72615 +195 GLN 209 MET 212 -0.36356 +196 LYS 210 MET 212 -1.37547 +197 LYS 210 GLU 213 -0.53930 +198 LEU 211 GLU 213 -1.30691 +199 LEU 211 ILE 214 -0.65162 +200 MET 212 ILE 214 -1.14999 +201 MET 212 ALA 215 -0.45795 +202 GLU 213 ALA 215 -0.76408 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.70494 + 2 VAL 7 ASN 28 -0.62478 + 3 PRO 9 LYS 27 -0.39039 + 4 LEU 10 ALA 26 -0.46940 + 5 LEU 10 GLY 56 -0.53617 + 6 SER 11 ILE 25 -0.59418 + 7 SER 11 GLN 55 -1.72235 + 8 LEU 12 THR 23 -0.55722 + 9 LEU 12 LEU 54 -0.41202 + 10 GLY 13 MET 21 -0.32866 + 11 GLY 13 VAL 53 -0.72914 + 12 ILE 14 HIS 52 -0.56197 + 13 GLU 15 VAL 20 -0.77689 + 14 THR 16 GLY 18 -1.56602 + 15 VAL 20 ARG 60 -0.72296 + 16 ALA 26 ASN 28 -0.54762 + 17 PRO 32 ILE 91 -0.40937 + 18 THR 33 ASP 90 -0.58942 + 19 LYS 34 PHE 89 -0.41019 + 20 HIS 35 THR 88 -0.49013 + 21 SER 36 VAL 87 -0.86168 + 22 PHE 39 ARG 219 -0.69675 + 23 ALA 42 ARG 80 -0.51197 + 24 GLU 43 PRO 79 -1.77353 + 25 ASP 44 ALA 78 -0.33420 + 26 SER 47 GLY 74 -0.47225 + 27 ALA 48 LEU 72 -0.75568 + 28 VAL 49 ASN 71 -0.47337 + 29 VAL 49 THR 223 -0.96264 + 30 SER 50 PHE 70 -0.48917 + 31 ILE 51 GLN 69 -0.49526 + 32 HIS 52 GLY 68 -0.74266 + 33 VAL 53 SER 66 -0.86971 + 34 LEU 54 LYS 65 -0.66869 + 35 ARG 60 ALA 62 -1.16253 + 36 ALA 61 ASP 63 -0.97724 + 37 PRO 79 GLY 81 -0.56996 + 38 ILE 85 ALA 101 -0.49091 + 39 PHE 89 HIS 98 -0.53932 + 40 ASP 90 LEU 97 -0.66286 + 41 ILE 91 GLY 95 -0.46147 + 42 ASP 92 ASP 94 -1.20485 + 43 ILE 96 ILE 114 -0.33237 + 44 LEU 97 THR 113 -0.52665 + 45 HIS 98 ILE 112 -0.52666 + 46 VAL 99 LYS 111 -0.59848 + 47 SER 100 GLN 110 -0.59148 + 48 ALA 101 GLU 109 -0.35323 + 49 LYS 102 GLY 107 -0.93566 + 50 ASP 103 ASN 105 -0.82244 + 51 ASP 103 SER 106 -0.35023 + 52 LYS 115 SER 117 -1.07291 + 53 LEU 120 GLU 124 -0.49573 + 54 ASN 121 ASP 123 -1.46695 + 55 ASN 121 GLU 124 -1.26798 + 56 GLU 122 GLU 124 -3.75722 + 57 GLU 122 ILE 125 -0.38122 + 58 GLU 124 GLN 126 -0.72216 + 59 GLU 124 LYS 127 -0.53660 + 60 ILE 125 LYS 127 -2.23920 + 61 ILE 125 MET 128 -0.42550 + 62 GLN 126 MET 128 -1.89975 + 63 GLN 126 VAL 129 -1.15753 + 64 LYS 127 VAL 129 -1.16749 + 65 LYS 127 ARG 130 -0.52894 + 66 MET 128 ARG 130 -0.74977 + 67 MET 128 ASP 131 -0.41533 + 68 VAL 129 ASP 131 -1.05392 + 69 ASP 131 GLU 133 -0.92929 + 70 ASP 131 ALA 134 -0.41579 + 71 ALA 132 ALA 134 -0.99417 + 72 ALA 132 ASN 135 -0.98972 + 73 GLU 133 ASN 135 -4.46545 + 74 ASN 135 GLU 137 -0.70795 + 75 ASN 135 ALA 138 -0.34565 + 76 ALA 136 ALA 138 -1.06779 + 77 ALA 136 ASP 139 -0.66638 + 78 GLU 137 ASP 139 -4.57457 + 79 GLU 137 ARG 140 -1.28295 + 80 ALA 138 ARG 140 -1.06408 + 81 ALA 138 LYS 141 -0.65487 + 82 ASP 139 LYS 141 -1.24804 + 83 LYS 141 GLU 143 -1.02638 + 84 LYS 141 GLU 144 -0.41699 + 85 PHE 142 GLU 144 -0.89092 + 86 PHE 142 LEU 145 -0.52048 + 87 GLU 143 LEU 145 -2.73319 + 88 GLU 143 VAL 146 -0.71867 + 89 GLU 144 VAL 146 -0.70159 + 90 GLU 144 GLN 147 -0.45056 + 91 LEU 145 GLN 147 -1.42069 + 92 GLN 147 ARG 149 -0.76226 + 93 GLN 147 ASN 150 -0.46793 + 94 THR 148 ASN 150 -1.21694 + 95 THR 148 GLN 151 -0.54770 + 96 ARG 149 GLN 151 -7.08673 + 97 ARG 149 GLY 152 -1.40689 + 98 ASN 150 GLY 152 -0.90223 + 99 GLN 151 ASP 153 -0.80949 +100 GLN 151 HIS 154 -0.34807 +101 GLY 152 HIS 154 -1.53012 +102 GLY 152 LEU 155 -0.60537 +103 ASP 153 LEU 155 -1.19177 +104 ASP 153 LEU 156 -0.48824 +105 HIS 154 LEU 156 -0.83149 +106 HIS 154 HIS 157 -0.43647 +107 LEU 155 HIS 157 -0.85119 +108 LEU 155 SER 158 -0.50214 +109 LEU 156 SER 158 -1.04183 +110 LEU 156 THR 159 -0.62249 +111 HIS 157 THR 159 -0.96109 +112 THR 159 LYS 161 -0.85722 +113 THR 159 GLN 162 -0.30319 +114 LYS 161 VAL 163 -1.06348 +115 VAL 163 GLU 165 -0.83097 +116 VAL 163 ALA 166 -0.51945 +117 GLU 164 ALA 166 -4.13076 +118 ALA 166 ASP 168 -0.93438 +119 ALA 166 LYS 169 -0.47441 +120 GLY 167 LYS 169 -0.78581 +121 PRO 171 ASP 173 -1.16034 +122 PRO 171 ASP 174 -0.52234 +123 ALA 172 ASP 174 -1.09174 +124 ALA 172 LYS 175 -0.37491 +125 ASP 173 LYS 175 -0.75191 +126 ASP 174 THR 176 -0.94604 +127 LYS 175 ALA 177 -0.63523 +128 LYS 175 ILE 178 -0.35239 +129 THR 176 ILE 178 -0.95142 +130 THR 176 GLU 179 -0.46263 +131 ALA 177 GLU 179 -1.20597 +132 ALA 177 SER 180 -0.62238 +133 ILE 178 SER 180 -1.41336 +134 ILE 178 ALA 181 -0.63562 +135 GLU 179 ALA 181 -0.95530 +136 GLU 179 LEU 182 -0.39147 +137 SER 180 LEU 182 -1.04906 +138 SER 180 THR 183 -0.40616 +139 ALA 181 THR 183 -1.20751 +140 ALA 181 ALA 184 -0.51903 +141 LEU 182 ALA 184 -1.09902 +142 LEU 182 LEU 185 -0.49164 +143 THR 183 LEU 185 -1.12898 +144 THR 183 GLU 186 -0.41656 +145 ALA 184 GLU 186 -1.10380 +146 ALA 184 THR 187 -0.46924 +147 LEU 185 THR 187 -1.10281 +148 LEU 185 ALA 188 -0.40662 +149 GLU 186 ALA 188 -0.85017 +150 GLU 186 LEU 189 -0.33547 +151 THR 187 LEU 189 -1.22233 +152 ALA 188 LYS 190 -0.97383 +153 ASP 193 ALA 195 -1.07176 +154 ASP 193 ALA 196 -0.34372 +155 LYS 194 ALA 196 -0.77262 +156 LYS 194 ILE 197 -0.49131 +157 ALA 195 ILE 197 -1.49362 +158 ALA 195 GLU 198 -0.85288 +159 ALA 196 GLU 198 -1.43971 +160 ILE 197 ALA 199 -0.55710 +161 GLU 198 LYS 200 -0.65169 +162 GLU 198 MET 201 -0.37712 +163 ALA 199 MET 201 -1.36794 +164 ALA 199 GLN 202 -0.69923 +165 LYS 200 GLN 202 -2.70324 +166 LYS 200 GLU 203 -0.77557 +167 MET 201 GLU 203 -0.96179 +168 MET 201 LEU 204 -0.39557 +169 GLN 202 LEU 204 -1.00260 +170 GLN 202 ALA 205 -0.50501 +171 GLU 203 ALA 205 -1.14084 +172 GLU 203 GLN 206 -0.43641 +173 LEU 204 GLN 206 -1.13959 +174 LEU 204 VAL 207 -0.44090 +175 ALA 205 VAL 207 -0.67336 +176 SER 208 LYS 210 -0.85049 +177 SER 208 LEU 211 -0.31955 +178 GLN 209 LEU 211 -0.72615 +179 GLN 209 MET 212 -0.36356 +180 LYS 210 MET 212 -1.37547 +181 LYS 210 GLU 213 -0.53930 +182 LEU 211 GLU 213 -1.30691 +183 LEU 211 ILE 214 -0.65162 +184 MET 212 ILE 214 -1.14999 +185 MET 212 ALA 215 -0.45795 +186 GLU 213 ALA 215 -0.76408 +Helix 1 123 131 +Helix 2 140 146 +Helix 3 150 159 +Helix 4 174 190 +Helix 5 193 199 +Helix 6 200 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 37 92 87 + beta 42 45 81 78 + beta 48 53 73 68 + beta 96 102 115 109 + helix 124 132 + helix 141 147 + helix 151 160 + helix 175 191 + helix 194 200 + helix 201 209 + helix 210 216 + roznica 0.498660058259937 1 + roznica 0.505123513869563 1 + roznica 0.511485227841104 1 + roznica 0.517737567548568 1 + roznica 0.523872932571639 1 + roznica 0.529883883391028 1 + roznica 0.535763527977417 1 + roznica 0.541505904170736 1 + roznica 0.547106213383692 1 + roznica 0.552560931028431 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 MET 17 LEU 221 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 VAL 20 ALA 61 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 THR 33 PHE 89 + 67 THR 33 ASP 90 + 68 LYS 34 THR 88 + 69 LYS 34 PHE 89 + 70 HIS 35 VAL 87 + 71 HIS 35 THR 88 + 72 SER 36 GLU 86 + 73 SER 36 VAL 87 + 74 GLN 37 GLU 86 + 75 VAL 38 ASN 218 + 76 VAL 38 ARG 219 + 77 PHE 39 PRO 83 + 78 PHE 39 GLN 84 + 79 PHE 39 ASN 218 + 80 PHE 39 ARG 219 + 81 PHE 39 LEU 220 + 82 SER 40 ALA 42 + 83 SER 40 ARG 80 + 84 SER 40 GLY 81 + 85 SER 40 MET 82 + 86 SER 40 PRO 83 + 87 SER 40 ARG 219 + 88 SER 40 LEU 220 + 89 THR 41 GLU 43 + 90 THR 41 ARG 80 + 91 THR 41 LEU 220 + 92 THR 41 LEU 221 + 93 ALA 42 PRO 79 + 94 ALA 42 ARG 80 + 95 GLU 43 ASN 45 + 96 GLU 43 ALA 78 + 97 GLU 43 PRO 79 + 98 GLU 43 ARG 80 + 99 ASP 44 GLN 46 +100 ASP 44 PRO 77 +101 ASP 44 ALA 78 +102 ASP 44 PRO 79 +103 ASN 45 SER 47 +104 ASN 45 PRO 77 +105 GLN 46 ALA 48 +106 SER 47 ASP 73 +107 SER 47 GLY 74 +108 SER 47 ILE 75 +109 ALA 48 ASN 71 +110 ALA 48 LEU 72 +111 ALA 48 ASP 73 +112 VAL 49 PHE 70 +113 VAL 49 ASN 71 +114 VAL 49 LEU 222 +115 VAL 49 THR 223 +116 SER 50 GLN 69 +117 SER 50 PHE 70 +118 SER 50 ASN 71 +119 ILE 51 GLY 68 +120 ILE 51 GLN 69 +121 HIS 52 SER 66 +122 HIS 52 LEU 67 +123 HIS 52 GLY 68 +124 HIS 52 GLN 69 +125 VAL 53 LYS 65 +126 VAL 53 SER 66 +127 VAL 53 LEU 67 +128 LEU 54 ASN 64 +129 LEU 54 LYS 65 +130 LEU 54 SER 66 +131 GLN 55 ASN 64 +132 ARG 58 ARG 60 +133 LYS 59 ALA 61 +134 ARG 60 ALA 62 +135 ARG 60 ASP 63 +136 ALA 61 ASP 63 +137 ALA 62 ASN 64 +138 LYS 65 LEU 67 +139 SER 66 GLY 68 +140 LEU 72 GLY 74 +141 ASP 73 ILE 75 +142 ILE 75 PRO 77 +143 ALA 78 ARG 80 +144 PRO 79 GLY 81 +145 ARG 80 MET 82 +146 GLY 81 PRO 83 +147 PRO 83 ILE 85 +148 ILE 85 ALA 101 +149 ILE 85 LYS 102 +150 GLU 86 SER 100 +151 GLU 86 ALA 101 +152 THR 88 ASP 90 +153 THR 88 VAL 99 +154 PHE 89 LEU 97 +155 PHE 89 HIS 98 +156 ASP 90 ILE 96 +157 ASP 90 LEU 97 +158 ASP 90 HIS 98 +159 ILE 91 ALA 93 +160 ILE 91 ASP 94 +161 ILE 91 GLY 95 +162 ILE 91 ILE 96 +163 ILE 91 LEU 97 +164 ASP 92 ASP 94 +165 ASP 92 GLY 95 +166 ALA 93 GLY 95 +167 GLY 95 LYS 115 +168 ILE 96 THR 113 +169 ILE 96 ILE 114 +170 ILE 96 LYS 115 +171 LEU 97 ILE 112 +172 LEU 97 THR 113 +173 HIS 98 LYS 111 +174 HIS 98 ILE 112 +175 HIS 98 THR 113 +176 VAL 99 GLN 110 +177 VAL 99 LYS 111 +178 VAL 99 ILE 112 +179 SER 100 GLU 109 +180 SER 100 GLN 110 +181 ALA 101 LYS 108 +182 ALA 101 GLU 109 +183 LYS 102 LYS 104 +184 LYS 102 ASN 105 +185 LYS 102 SER 106 +186 LYS 102 GLY 107 +187 LYS 102 LYS 108 +188 ASP 103 ASN 105 +189 ASP 103 SER 106 +190 ASP 103 GLY 107 +191 LYS 104 SER 106 +192 ASN 105 GLY 107 +193 SER 106 LYS 108 +194 ILE 114 ALA 116 +195 ILE 114 SER 117 +196 LYS 115 SER 117 +197 ALA 116 SER 118 +198 GLY 119 ASN 121 +199 LEU 120 GLU 122 +200 LEU 120 ASP 123 +201 LEU 120 GLU 124 +202 ASN 121 ASP 123 +203 ASN 121 GLU 124 +204 GLU 122 GLU 124 +205 GLU 122 ILE 125 +206 ASP 123 ILE 125 +207 ASP 123 GLN 126 +208 GLU 124 GLN 126 +209 GLU 124 LYS 127 +210 ILE 125 LYS 127 +211 ILE 125 MET 128 +212 ILE 125 VAL 129 +213 GLN 126 MET 128 +214 GLN 126 VAL 129 +215 GLN 126 ARG 130 +216 LYS 127 VAL 129 +217 LYS 127 ARG 130 +218 LYS 127 ASP 131 +219 MET 128 ARG 130 +220 MET 128 ASP 131 +221 VAL 129 ASP 131 +222 VAL 129 ALA 132 +223 ARG 130 ALA 132 +224 ARG 130 GLU 133 +225 ASP 131 GLU 133 +226 ASP 131 ALA 134 +227 ASP 131 ASN 135 +228 ALA 132 ALA 134 +229 ALA 132 ASN 135 +230 GLU 133 ASN 135 +231 GLU 133 ALA 136 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 ALA 136 ARG 140 +238 GLU 137 ASP 139 +239 GLU 137 ARG 140 +240 GLU 137 LYS 141 +241 ALA 138 ARG 140 +242 ALA 138 LYS 141 +243 ASP 139 LYS 141 +244 ASP 139 PHE 142 +245 ARG 140 PHE 142 +246 ARG 140 GLU 143 +247 LYS 141 GLU 143 +248 LYS 141 GLU 144 +249 PHE 142 GLU 144 +250 PHE 142 LEU 145 +251 PHE 142 VAL 146 +252 GLU 143 LEU 145 +253 GLU 143 VAL 146 +254 GLU 143 GLN 147 +255 GLU 144 VAL 146 +256 GLU 144 GLN 147 +257 LEU 145 GLN 147 +258 LEU 145 THR 148 +259 VAL 146 THR 148 +260 VAL 146 ARG 149 +261 VAL 146 ASN 150 +262 GLN 147 ARG 149 +263 GLN 147 ASN 150 +264 THR 148 ASN 150 +265 THR 148 GLN 151 +266 ARG 149 GLN 151 +267 ARG 149 GLY 152 +268 ARG 149 ASP 153 +269 ASN 150 GLY 152 +270 ASN 150 ASP 153 +271 GLN 151 ASP 153 +272 GLN 151 HIS 154 +273 GLY 152 HIS 154 +274 GLY 152 LEU 155 +275 GLY 152 LEU 156 +276 ASP 153 LEU 155 +277 ASP 153 LEU 156 +278 ASP 153 HIS 157 +279 HIS 154 LEU 156 +280 HIS 154 HIS 157 +281 HIS 154 SER 158 +282 LEU 155 HIS 157 +283 LEU 155 SER 158 +284 LEU 155 THR 159 +285 LEU 156 SER 158 +286 LEU 156 THR 159 +287 HIS 157 THR 159 +288 HIS 157 ARG 160 +289 SER 158 ARG 160 +290 SER 158 LYS 161 +291 SER 158 GLN 162 +292 THR 159 LYS 161 +293 THR 159 GLN 162 +294 ARG 160 GLN 162 +295 ARG 160 VAL 163 +296 LYS 161 VAL 163 +297 LYS 161 GLU 164 +298 GLN 162 GLU 164 +299 GLN 162 GLU 165 +300 VAL 163 GLU 165 +301 VAL 163 ALA 166 +302 GLU 164 ALA 166 +303 GLU 164 GLY 167 +304 GLU 165 GLY 167 +305 ALA 166 ASP 168 +306 ALA 166 LYS 169 +307 GLY 167 LYS 169 +308 ASP 168 LEU 170 +309 LEU 170 ALA 172 +310 LEU 170 ASP 174 +311 PRO 171 ASP 173 +312 PRO 171 ASP 174 +313 PRO 171 LYS 175 +314 ALA 172 ASP 174 +315 ALA 172 LYS 175 +316 ASP 173 LYS 175 +317 ASP 173 THR 176 +318 ASP 174 THR 176 +319 ASP 174 ALA 177 +320 LYS 175 ALA 177 +321 LYS 175 ILE 178 +322 LYS 175 GLU 179 +323 THR 176 ILE 178 +324 THR 176 GLU 179 +325 THR 176 SER 180 +326 ALA 177 GLU 179 +327 ALA 177 SER 180 +328 ALA 177 ALA 181 +329 ILE 178 SER 180 +330 ILE 178 ALA 181 +331 ILE 178 LEU 182 +332 GLU 179 ALA 181 +333 GLU 179 LEU 182 +334 SER 180 LEU 182 +335 SER 180 THR 183 +336 ALA 181 THR 183 +337 ALA 181 ALA 184 +338 ALA 181 LEU 185 +339 LEU 182 ALA 184 +340 LEU 182 LEU 185 +341 THR 183 LEU 185 +342 THR 183 GLU 186 +343 ALA 184 GLU 186 +344 ALA 184 THR 187 +345 LEU 185 THR 187 +346 LEU 185 ALA 188 +347 GLU 186 ALA 188 +348 GLU 186 LEU 189 +349 THR 187 LEU 189 +350 THR 187 LYS 190 +351 ALA 188 LYS 190 +352 LEU 189 GLY 191 +353 GLY 191 ASP 193 +354 GLU 192 LYS 194 +355 ASP 193 ALA 195 +356 ASP 193 ALA 196 +357 LYS 194 ALA 196 +358 LYS 194 ILE 197 +359 LYS 194 GLU 198 +360 ALA 195 ILE 197 +361 ALA 195 GLU 198 +362 ALA 196 GLU 198 +363 ALA 196 ALA 199 +364 ILE 197 ALA 199 +365 ILE 197 LYS 200 +366 GLU 198 LYS 200 +367 GLU 198 MET 201 +368 ALA 199 MET 201 +369 ALA 199 GLN 202 +370 ALA 199 GLU 203 +371 LYS 200 GLN 202 +372 LYS 200 GLU 203 +373 LYS 200 LEU 204 +374 MET 201 GLU 203 +375 MET 201 LEU 204 +376 GLN 202 LEU 204 +377 GLN 202 ALA 205 +378 GLU 203 ALA 205 +379 GLU 203 GLN 206 +380 LEU 204 GLN 206 +381 LEU 204 VAL 207 +382 ALA 205 VAL 207 +383 ALA 205 SER 208 +384 GLN 206 SER 208 +385 VAL 207 GLN 209 +386 SER 208 LYS 210 +387 SER 208 LEU 211 +388 GLN 209 LEU 211 +389 GLN 209 MET 212 +390 LYS 210 MET 212 +391 LYS 210 GLU 213 +392 LYS 210 ILE 214 +393 LEU 211 GLU 213 +394 LEU 211 ILE 214 +395 LEU 211 ALA 215 +396 MET 212 ILE 214 +397 MET 212 ALA 215 +398 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +PHE 89 ASP 90 ILE 91 ASP 92 +LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -234.673299599949 + VDW energy between peptide-group centers: 97.4940933794622 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.67980 + 2 VAL 7 ASN 28 -0.60266 + 3 VAL 7 THR 29 -0.62202 + 4 THR 8 LYS 27 -0.31545 + 5 PRO 9 LYS 27 -0.38493 + 6 LEU 10 ALA 26 -0.48625 + 7 LEU 10 GLN 55 -0.69932 + 8 LEU 10 GLY 56 -0.54927 + 9 SER 11 ILE 25 -0.62912 + 10 SER 11 GLN 55 -1.76023 + 11 LEU 12 THR 23 -0.49997 + 12 LEU 12 LEU 24 -0.41303 + 13 LEU 12 LEU 54 -0.46361 + 14 GLY 13 MET 21 -0.33762 + 15 GLY 13 THR 22 -0.34974 + 16 GLY 13 VAL 53 -0.59050 + 17 ILE 14 HIS 52 -0.41603 + 18 GLU 15 GLY 19 -0.34403 + 19 GLU 15 VAL 20 -0.87906 + 20 THR 16 GLY 18 -2.17545 + 21 GLY 19 ARG 60 -0.51562 + 22 VAL 20 LYS 59 -0.51275 + 23 VAL 20 ARG 60 -0.68920 + 24 ALA 26 ASN 28 -0.56072 + 25 PRO 32 ILE 91 -0.41274 + 26 THR 33 ASP 90 -0.56462 + 27 LYS 34 THR 88 -0.32700 + 28 LYS 34 PHE 89 -0.37795 + 29 HIS 35 THR 88 -0.47749 + 30 SER 36 VAL 87 -0.84033 + 31 PHE 39 ARG 219 -0.74228 + 32 THR 41 ARG 80 -0.31145 + 33 ALA 42 ARG 80 -0.54224 + 34 GLU 43 PRO 79 -1.88208 + 35 ASP 44 ALA 78 -0.32540 + 36 SER 47 ASP 73 -0.39421 + 37 SER 47 GLY 74 -0.50864 + 38 ALA 48 ASN 71 -0.37083 + 39 ALA 48 LEU 72 -0.96529 + 40 VAL 49 ASN 71 -0.51476 + 41 VAL 49 THR 223 -0.84823 + 42 SER 50 PHE 70 -0.51211 + 43 ILE 51 GLN 69 -0.54052 + 44 HIS 52 GLY 68 -0.79686 + 45 VAL 53 SER 66 -1.03586 + 46 LEU 54 ASN 64 -0.41142 + 47 LEU 54 LYS 65 -0.66051 + 48 ARG 60 ALA 62 -1.16745 + 49 ALA 61 ASP 63 -0.97422 + 50 PRO 79 GLY 81 -0.57847 + 51 ILE 85 ALA 101 -0.70528 + 52 GLU 86 ALA 101 -0.45493 + 53 PHE 89 HIS 98 -0.53486 + 54 ASP 90 LEU 97 -0.66075 + 55 ILE 91 GLY 95 -0.45712 + 56 ILE 91 ILE 96 -0.43524 + 57 ASP 92 ASP 94 -1.21539 + 58 ILE 96 ILE 114 -0.31872 + 59 LEU 97 THR 113 -0.53030 + 60 HIS 98 ILE 112 -0.52707 + 61 VAL 99 LYS 111 -0.62762 + 62 SER 100 GLU 109 -0.42041 + 63 SER 100 GLN 110 -0.60996 + 64 ALA 101 GLU 109 -0.34468 + 65 LYS 102 GLY 107 -0.99398 + 66 LYS 102 LYS 108 -0.50047 + 67 ASP 103 ASN 105 -0.69864 + 68 ASP 103 SER 106 -0.30551 + 69 LYS 115 SER 117 -1.07606 + 70 LEU 120 GLU 124 -0.51367 + 71 ASN 121 ASP 123 -1.53278 + 72 ASN 121 GLU 124 -1.39018 + 73 GLU 122 GLU 124 -4.15525 + 74 GLU 122 ILE 125 -0.38801 + 75 GLU 124 GLN 126 -0.66873 + 76 GLU 124 LYS 127 -0.50113 + 77 ILE 125 LYS 127 -2.33027 + 78 ILE 125 MET 128 -0.41111 + 79 GLN 126 MET 128 -2.20527 + 80 GLN 126 VAL 129 -1.30637 + 81 LYS 127 VAL 129 -1.21831 + 82 LYS 127 ARG 130 -0.56520 + 83 MET 128 ARG 130 -0.80896 + 84 MET 128 ASP 131 -0.45290 + 85 VAL 129 ASP 131 -1.07524 + 86 ASP 131 GLU 133 -0.88279 + 87 ASP 131 ALA 134 -0.39678 + 88 ALA 132 ALA 134 -0.97663 + 89 ALA 132 ASN 135 -1.03886 + 90 GLU 133 ASN 135 -5.10199 + 91 ASN 135 GLU 137 -0.69760 + 92 ASN 135 ALA 138 -0.33892 + 93 ALA 136 ALA 138 -1.13095 + 94 ALA 136 ASP 139 -0.67395 + 95 GLU 137 ASP 139 -5.12444 + 96 GLU 137 ARG 140 -1.38932 + 97 ALA 138 ARG 140 -1.20640 + 98 ALA 138 LYS 141 -0.70820 + 99 ASP 139 LYS 141 -1.26395 +100 LYS 141 GLU 143 -0.97922 +101 LYS 141 GLU 144 -0.40645 +102 PHE 142 GLU 144 -0.90687 +103 PHE 142 LEU 145 -0.48517 +104 GLU 143 LEU 145 -3.10880 +105 GLU 143 VAL 146 -0.73404 +106 GLU 144 VAL 146 -0.66161 +107 GLU 144 GLN 147 -0.43536 +108 LEU 145 GLN 147 -1.44937 +109 GLN 147 ARG 149 -0.75995 +110 GLN 147 ASN 150 -0.46295 +111 THR 148 ASN 150 -1.21925 +112 THR 148 GLN 151 -0.47177 +113 ARG 149 GLN 151 -7.51818 +114 ARG 149 GLY 152 -1.33768 +115 ASN 150 GLY 152 -0.91860 +116 GLN 151 ASP 153 -0.86243 +117 GLN 151 HIS 154 -0.37340 +118 GLY 152 HIS 154 -1.84198 +119 GLY 152 LEU 155 -0.64647 +120 ASP 153 LEU 155 -1.22490 +121 ASP 153 LEU 156 -0.48791 +122 HIS 154 LEU 156 -0.83939 +123 HIS 154 HIS 157 -0.43594 +124 LEU 155 HIS 157 -0.89778 +125 LEU 155 SER 158 -0.52740 +126 LEU 156 SER 158 -1.11656 +127 LEU 156 THR 159 -0.65029 +128 HIS 157 THR 159 -0.96501 +129 THR 159 LYS 161 -0.85951 +130 LYS 161 VAL 163 -1.00117 +131 VAL 163 GLU 165 -0.72457 +132 VAL 163 ALA 166 -0.50390 +133 GLU 164 ALA 166 -4.46852 +134 ALA 166 ASP 168 -0.97861 +135 ALA 166 LYS 169 -0.49243 +136 GLY 167 LYS 169 -0.84259 +137 PRO 171 ASP 173 -1.24497 +138 PRO 171 ASP 174 -0.56213 +139 ALA 172 ASP 174 -1.17425 +140 ALA 172 LYS 175 -0.38240 +141 ASP 173 LYS 175 -0.78528 +142 ASP 174 THR 176 -0.94547 +143 LYS 175 ALA 177 -0.63581 +144 LYS 175 ILE 178 -0.34721 +145 THR 176 ILE 178 -0.99737 +146 THR 176 GLU 179 -0.48032 +147 ALA 177 GLU 179 -1.24026 +148 ALA 177 SER 180 -0.64704 +149 ILE 178 SER 180 -1.50808 +150 ILE 178 ALA 181 -0.63730 +151 GLU 179 ALA 181 -0.93154 +152 GLU 179 LEU 182 -0.38588 +153 SER 180 LEU 182 -1.07007 +154 SER 180 THR 183 -0.39887 +155 ALA 181 THR 183 -1.24681 +156 ALA 181 ALA 184 -0.51640 +157 LEU 182 ALA 184 -1.10972 +158 LEU 182 LEU 185 -0.49332 +159 THR 183 LEU 185 -1.17121 +160 THR 183 GLU 186 -0.42451 +161 ALA 184 GLU 186 -1.17122 +162 ALA 184 THR 187 -0.48182 +163 LEU 185 THR 187 -1.12837 +164 LEU 185 ALA 188 -0.40701 +165 GLU 186 ALA 188 -0.85522 +166 GLU 186 LEU 189 -0.33601 +167 THR 187 LEU 189 -1.26474 +168 ALA 188 LYS 190 -0.98711 +169 ASP 193 ALA 195 -1.06739 +170 ASP 193 ALA 196 -0.33910 +171 LYS 194 ALA 196 -0.77425 +172 LYS 194 ILE 197 -0.49815 +173 ALA 195 ILE 197 -1.58594 +174 ALA 195 GLU 198 -0.88707 +175 ALA 196 GLU 198 -1.47549 +176 ILE 197 ALA 199 -0.55796 +177 GLU 198 LYS 200 -0.65931 +178 GLU 198 MET 201 -0.38103 +179 ALA 199 MET 201 -1.54071 +180 ALA 199 GLN 202 -0.71610 +181 LYS 200 GLN 202 -2.96760 +182 LYS 200 GLU 203 -0.76629 +183 MET 201 GLU 203 -0.98364 +184 MET 201 LEU 204 -0.37787 +185 GLN 202 LEU 204 -1.02718 +186 GLN 202 ALA 205 -0.50443 +187 GLU 203 ALA 205 -1.15651 +188 GLU 203 GLN 206 -0.44100 +189 LEU 204 GLN 206 -1.21934 +190 LEU 204 VAL 207 -0.45428 +191 ALA 205 VAL 207 -0.70613 +192 SER 208 LYS 210 -0.85099 +193 SER 208 LEU 211 -0.30926 +194 GLN 209 LEU 211 -0.71312 +195 GLN 209 MET 212 -0.35727 +196 LYS 210 MET 212 -1.40419 +197 LYS 210 GLU 213 -0.55202 +198 LEU 211 GLU 213 -1.35479 +199 LEU 211 ILE 214 -0.67269 +200 MET 212 ILE 214 -1.17018 +201 MET 212 ALA 215 -0.45695 +202 GLU 213 ALA 215 -0.75044 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.67980 + 2 VAL 7 THR 29 -0.62202 + 3 PRO 9 LYS 27 -0.38493 + 4 LEU 10 ALA 26 -0.48625 + 5 LEU 10 GLY 56 -0.54927 + 6 SER 11 ILE 25 -0.62912 + 7 SER 11 GLN 55 -1.76023 + 8 LEU 12 THR 23 -0.49997 + 9 LEU 12 LEU 54 -0.46361 + 10 GLY 13 THR 22 -0.34974 + 11 GLY 13 VAL 53 -0.59050 + 12 ILE 14 HIS 52 -0.41603 + 13 GLU 15 VAL 20 -0.87906 + 14 THR 16 GLY 18 -2.17545 + 15 VAL 20 ARG 60 -0.68920 + 16 ALA 26 ASN 28 -0.56072 + 17 PRO 32 ILE 91 -0.41274 + 18 THR 33 ASP 90 -0.56462 + 19 LYS 34 PHE 89 -0.37795 + 20 HIS 35 THR 88 -0.47749 + 21 SER 36 VAL 87 -0.84033 + 22 PHE 39 ARG 219 -0.74228 + 23 ALA 42 ARG 80 -0.54224 + 24 GLU 43 PRO 79 -1.88208 + 25 ASP 44 ALA 78 -0.32540 + 26 SER 47 GLY 74 -0.50864 + 27 ALA 48 LEU 72 -0.96529 + 28 VAL 49 ASN 71 -0.51476 + 29 VAL 49 THR 223 -0.84823 + 30 SER 50 PHE 70 -0.51211 + 31 ILE 51 GLN 69 -0.54052 + 32 HIS 52 GLY 68 -0.79686 + 33 VAL 53 SER 66 -1.03586 + 34 LEU 54 LYS 65 -0.66051 + 35 ARG 60 ALA 62 -1.16745 + 36 ALA 61 ASP 63 -0.97422 + 37 PRO 79 GLY 81 -0.57847 + 38 ILE 85 ALA 101 -0.70528 + 39 PHE 89 HIS 98 -0.53486 + 40 ASP 90 LEU 97 -0.66075 + 41 ILE 91 GLY 95 -0.45712 + 42 ASP 92 ASP 94 -1.21539 + 43 ILE 96 ILE 114 -0.31872 + 44 LEU 97 THR 113 -0.53030 + 45 HIS 98 ILE 112 -0.52707 + 46 VAL 99 LYS 111 -0.62762 + 47 SER 100 GLN 110 -0.60996 + 48 ALA 101 GLU 109 -0.34468 + 49 LYS 102 GLY 107 -0.99398 + 50 ASP 103 ASN 105 -0.69864 + 51 ASP 103 SER 106 -0.30551 + 52 LYS 115 SER 117 -1.07606 + 53 LEU 120 GLU 124 -0.51367 + 54 ASN 121 ASP 123 -1.53278 + 55 ASN 121 GLU 124 -1.39018 + 56 GLU 122 GLU 124 -4.15525 + 57 GLU 122 ILE 125 -0.38801 + 58 GLU 124 GLN 126 -0.66873 + 59 GLU 124 LYS 127 -0.50113 + 60 ILE 125 LYS 127 -2.33027 + 61 ILE 125 MET 128 -0.41111 + 62 GLN 126 MET 128 -2.20527 + 63 GLN 126 VAL 129 -1.30637 + 64 LYS 127 VAL 129 -1.21831 + 65 LYS 127 ARG 130 -0.56520 + 66 MET 128 ARG 130 -0.80896 + 67 MET 128 ASP 131 -0.45290 + 68 VAL 129 ASP 131 -1.07524 + 69 ASP 131 GLU 133 -0.88279 + 70 ASP 131 ALA 134 -0.39678 + 71 ALA 132 ALA 134 -0.97663 + 72 ALA 132 ASN 135 -1.03886 + 73 GLU 133 ASN 135 -5.10199 + 74 ASN 135 GLU 137 -0.69760 + 75 ASN 135 ALA 138 -0.33892 + 76 ALA 136 ALA 138 -1.13095 + 77 ALA 136 ASP 139 -0.67395 + 78 GLU 137 ASP 139 -5.12444 + 79 GLU 137 ARG 140 -1.38932 + 80 ALA 138 ARG 140 -1.20640 + 81 ALA 138 LYS 141 -0.70820 + 82 ASP 139 LYS 141 -1.26395 + 83 LYS 141 GLU 143 -0.97922 + 84 LYS 141 GLU 144 -0.40645 + 85 PHE 142 GLU 144 -0.90687 + 86 PHE 142 LEU 145 -0.48517 + 87 GLU 143 LEU 145 -3.10880 + 88 GLU 143 VAL 146 -0.73404 + 89 GLU 144 VAL 146 -0.66161 + 90 GLU 144 GLN 147 -0.43536 + 91 LEU 145 GLN 147 -1.44937 + 92 GLN 147 ARG 149 -0.75995 + 93 GLN 147 ASN 150 -0.46295 + 94 THR 148 ASN 150 -1.21925 + 95 THR 148 GLN 151 -0.47177 + 96 ARG 149 GLN 151 -7.51818 + 97 ARG 149 GLY 152 -1.33768 + 98 ASN 150 GLY 152 -0.91860 + 99 GLN 151 ASP 153 -0.86243 +100 GLN 151 HIS 154 -0.37340 +101 GLY 152 HIS 154 -1.84198 +102 GLY 152 LEU 155 -0.64647 +103 ASP 153 LEU 155 -1.22490 +104 ASP 153 LEU 156 -0.48791 +105 HIS 154 LEU 156 -0.83939 +106 HIS 154 HIS 157 -0.43594 +107 LEU 155 HIS 157 -0.89778 +108 LEU 155 SER 158 -0.52740 +109 LEU 156 SER 158 -1.11656 +110 LEU 156 THR 159 -0.65029 +111 HIS 157 THR 159 -0.96501 +112 THR 159 LYS 161 -0.85951 +113 LYS 161 VAL 163 -1.00117 +114 VAL 163 GLU 165 -0.72457 +115 VAL 163 ALA 166 -0.50390 +116 GLU 164 ALA 166 -4.46852 +117 ALA 166 ASP 168 -0.97861 +118 ALA 166 LYS 169 -0.49243 +119 GLY 167 LYS 169 -0.84259 +120 PRO 171 ASP 173 -1.24497 +121 PRO 171 ASP 174 -0.56213 +122 ALA 172 ASP 174 -1.17425 +123 ALA 172 LYS 175 -0.38240 +124 ASP 173 LYS 175 -0.78528 +125 ASP 174 THR 176 -0.94547 +126 LYS 175 ALA 177 -0.63581 +127 LYS 175 ILE 178 -0.34721 +128 THR 176 ILE 178 -0.99737 +129 THR 176 GLU 179 -0.48032 +130 ALA 177 GLU 179 -1.24026 +131 ALA 177 SER 180 -0.64704 +132 ILE 178 SER 180 -1.50808 +133 ILE 178 ALA 181 -0.63730 +134 GLU 179 ALA 181 -0.93154 +135 GLU 179 LEU 182 -0.38588 +136 SER 180 LEU 182 -1.07007 +137 SER 180 THR 183 -0.39887 +138 ALA 181 THR 183 -1.24681 +139 ALA 181 ALA 184 -0.51640 +140 LEU 182 ALA 184 -1.10972 +141 LEU 182 LEU 185 -0.49332 +142 THR 183 LEU 185 -1.17121 +143 THR 183 GLU 186 -0.42451 +144 ALA 184 GLU 186 -1.17122 +145 ALA 184 THR 187 -0.48182 +146 LEU 185 THR 187 -1.12837 +147 LEU 185 ALA 188 -0.40701 +148 GLU 186 ALA 188 -0.85522 +149 GLU 186 LEU 189 -0.33601 +150 THR 187 LEU 189 -1.26474 +151 ALA 188 LYS 190 -0.98711 +152 ASP 193 ALA 195 -1.06739 +153 ASP 193 ALA 196 -0.33910 +154 LYS 194 ALA 196 -0.77425 +155 LYS 194 ILE 197 -0.49815 +156 ALA 195 ILE 197 -1.58594 +157 ALA 195 GLU 198 -0.88707 +158 ALA 196 GLU 198 -1.47549 +159 ILE 197 ALA 199 -0.55796 +160 GLU 198 LYS 200 -0.65931 +161 GLU 198 MET 201 -0.38103 +162 ALA 199 MET 201 -1.54071 +163 ALA 199 GLN 202 -0.71610 +164 LYS 200 GLN 202 -2.96760 +165 LYS 200 GLU 203 -0.76629 +166 MET 201 GLU 203 -0.98364 +167 MET 201 LEU 204 -0.37787 +168 GLN 202 LEU 204 -1.02718 +169 GLN 202 ALA 205 -0.50443 +170 GLU 203 ALA 205 -1.15651 +171 GLU 203 GLN 206 -0.44100 +172 LEU 204 GLN 206 -1.21934 +173 LEU 204 VAL 207 -0.45428 +174 ALA 205 VAL 207 -0.70613 +175 SER 208 LYS 210 -0.85099 +176 SER 208 LEU 211 -0.30926 +177 GLN 209 LEU 211 -0.71312 +178 GLN 209 MET 212 -0.35727 +179 LYS 210 MET 212 -1.40419 +180 LYS 210 GLU 213 -0.55202 +181 LEU 211 GLU 213 -1.35479 +182 LEU 211 ILE 214 -0.67269 +183 MET 212 ILE 214 -1.17018 +184 MET 212 ALA 215 -0.45695 +185 GLU 213 ALA 215 -0.75044 +Helix 1 123 131 +Helix 2 140 146 +Helix 3 150 159 +Helix 4 174 190 +Helix 5 193 199 +Helix 6 200 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 37 92 87 + beta 42 45 81 78 + beta 48 53 73 68 + beta 96 102 115 109 + helix 124 132 + helix 141 147 + helix 151 160 + helix 175 191 + helix 194 200 + helix 201 209 + helix 210 216 + roznica 0.557880190937866 1 + roznica 0.563054272247900 1 + roznica 0.568085520508634 1 + roznica 0.572980040124345 1 + roznica 0.577747411819575 1 + roznica 0.582400673227635 1 + roznica 0.586955550501806 1 + roznica 0.591428051726791 1 + roznica 0.595830196452332 1 +Velocities reset to random values, time 1.00 +Momenta zeroed out, time 1.00 + roznica 0.599740728641900 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 MET 17 LEU 221 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 VAL 20 ALA 61 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 THR 33 PHE 89 + 67 THR 33 ASP 90 + 68 LYS 34 THR 88 + 69 LYS 34 PHE 89 + 70 HIS 35 VAL 87 + 71 HIS 35 THR 88 + 72 SER 36 GLU 86 + 73 SER 36 VAL 87 + 74 VAL 38 ASN 218 + 75 VAL 38 ARG 219 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 PRO 79 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 ALA 78 + 96 GLU 43 PRO 79 + 97 GLU 43 ARG 80 + 98 ASP 44 GLN 46 + 99 ASP 44 PRO 77 +100 ASP 44 ALA 78 +101 ASP 44 PRO 79 +102 ASN 45 SER 47 +103 GLN 46 ALA 48 +104 SER 47 ASP 73 +105 SER 47 GLY 74 +106 SER 47 ILE 75 +107 ALA 48 ASN 71 +108 ALA 48 LEU 72 +109 ALA 48 ASP 73 +110 VAL 49 PHE 70 +111 VAL 49 ASN 71 +112 VAL 49 LEU 72 +113 VAL 49 LEU 222 +114 VAL 49 THR 223 +115 SER 50 GLN 69 +116 SER 50 PHE 70 +117 SER 50 ASN 71 +118 ILE 51 GLY 68 +119 ILE 51 GLN 69 +120 HIS 52 SER 66 +121 HIS 52 LEU 67 +122 HIS 52 GLY 68 +123 HIS 52 GLN 69 +124 VAL 53 LYS 65 +125 VAL 53 SER 66 +126 VAL 53 LEU 67 +127 LEU 54 ASN 64 +128 LEU 54 LYS 65 +129 LEU 54 SER 66 +130 GLN 55 ASN 64 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 LEU 72 GLY 74 +140 ILE 75 PRO 77 +141 ALA 78 ARG 80 +142 PRO 79 GLY 81 +143 ARG 80 MET 82 +144 GLY 81 PRO 83 +145 PRO 83 ILE 85 +146 GLN 84 LYS 102 +147 ILE 85 ALA 101 +148 ILE 85 LYS 102 +149 GLU 86 SER 100 +150 GLU 86 ALA 101 +151 VAL 87 PHE 89 +152 THR 88 ASP 90 +153 THR 88 VAL 99 +154 PHE 89 LEU 97 +155 PHE 89 HIS 98 +156 ASP 90 ILE 96 +157 ASP 90 LEU 97 +158 ASP 90 HIS 98 +159 ILE 91 ALA 93 +160 ILE 91 ASP 94 +161 ILE 91 GLY 95 +162 ILE 91 ILE 96 +163 ILE 91 LEU 97 +164 ASP 92 ASP 94 +165 ASP 92 GLY 95 +166 ALA 93 GLY 95 +167 GLY 95 LYS 115 +168 ILE 96 THR 113 +169 ILE 96 ILE 114 +170 ILE 96 LYS 115 +171 LEU 97 ILE 112 +172 LEU 97 THR 113 +173 HIS 98 LYS 111 +174 HIS 98 ILE 112 +175 HIS 98 THR 113 +176 VAL 99 GLN 110 +177 VAL 99 LYS 111 +178 VAL 99 ILE 112 +179 SER 100 GLU 109 +180 SER 100 GLN 110 +181 ALA 101 LYS 108 +182 ALA 101 GLU 109 +183 LYS 102 LYS 104 +184 LYS 102 ASN 105 +185 LYS 102 SER 106 +186 LYS 102 GLY 107 +187 LYS 102 LYS 108 +188 ASP 103 ASN 105 +189 ASP 103 SER 106 +190 ASP 103 GLY 107 +191 LYS 104 SER 106 +192 ASN 105 GLY 107 +193 SER 106 LYS 108 +194 ILE 114 ALA 116 +195 ILE 114 SER 117 +196 LYS 115 SER 117 +197 ALA 116 SER 118 +198 GLY 119 ASN 121 +199 LEU 120 GLU 122 +200 LEU 120 ASP 123 +201 LEU 120 GLU 124 +202 ASN 121 ASP 123 +203 ASN 121 GLU 124 +204 GLU 122 GLU 124 +205 GLU 122 ILE 125 +206 ASP 123 ILE 125 +207 ASP 123 GLN 126 +208 GLU 124 GLN 126 +209 GLU 124 LYS 127 +210 ILE 125 LYS 127 +211 ILE 125 MET 128 +212 ILE 125 VAL 129 +213 GLN 126 MET 128 +214 GLN 126 VAL 129 +215 GLN 126 ARG 130 +216 LYS 127 VAL 129 +217 LYS 127 ARG 130 +218 LYS 127 ASP 131 +219 MET 128 ARG 130 +220 MET 128 ASP 131 +221 VAL 129 ASP 131 +222 VAL 129 ALA 132 +223 ARG 130 ALA 132 +224 ARG 130 GLU 133 +225 ASP 131 GLU 133 +226 ASP 131 ALA 134 +227 ASP 131 ASN 135 +228 ALA 132 ALA 134 +229 ALA 132 ASN 135 +230 GLU 133 ASN 135 +231 GLU 133 ALA 136 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 ALA 136 ARG 140 +238 GLU 137 ASP 139 +239 GLU 137 ARG 140 +240 GLU 137 LYS 141 +241 ALA 138 ARG 140 +242 ALA 138 LYS 141 +243 ASP 139 LYS 141 +244 ASP 139 PHE 142 +245 ARG 140 PHE 142 +246 ARG 140 GLU 143 +247 LYS 141 GLU 143 +248 LYS 141 GLU 144 +249 PHE 142 GLU 144 +250 PHE 142 LEU 145 +251 PHE 142 VAL 146 +252 GLU 143 LEU 145 +253 GLU 143 VAL 146 +254 GLU 143 GLN 147 +255 GLU 144 VAL 146 +256 GLU 144 GLN 147 +257 LEU 145 GLN 147 +258 LEU 145 THR 148 +259 VAL 146 THR 148 +260 VAL 146 ARG 149 +261 VAL 146 ASN 150 +262 GLN 147 ARG 149 +263 GLN 147 ASN 150 +264 THR 148 ASN 150 +265 THR 148 GLN 151 +266 ARG 149 GLN 151 +267 ARG 149 GLY 152 +268 ARG 149 ASP 153 +269 ASN 150 GLY 152 +270 ASN 150 ASP 153 +271 GLN 151 ASP 153 +272 GLN 151 HIS 154 +273 GLY 152 HIS 154 +274 GLY 152 LEU 155 +275 GLY 152 LEU 156 +276 ASP 153 LEU 155 +277 ASP 153 LEU 156 +278 ASP 153 HIS 157 +279 HIS 154 LEU 156 +280 HIS 154 HIS 157 +281 HIS 154 SER 158 +282 LEU 155 HIS 157 +283 LEU 155 SER 158 +284 LEU 155 THR 159 +285 LEU 156 SER 158 +286 LEU 156 THR 159 +287 HIS 157 THR 159 +288 HIS 157 ARG 160 +289 SER 158 ARG 160 +290 SER 158 LYS 161 +291 SER 158 GLN 162 +292 THR 159 LYS 161 +293 THR 159 GLN 162 +294 ARG 160 GLN 162 +295 ARG 160 VAL 163 +296 LYS 161 VAL 163 +297 LYS 161 GLU 164 +298 GLN 162 GLU 164 +299 GLN 162 GLU 165 +300 VAL 163 GLU 165 +301 VAL 163 ALA 166 +302 GLU 164 ALA 166 +303 GLU 164 GLY 167 +304 GLU 165 GLY 167 +305 ALA 166 ASP 168 +306 ALA 166 LYS 169 +307 GLY 167 LYS 169 +308 ASP 168 LEU 170 +309 LEU 170 ALA 172 +310 LEU 170 ASP 174 +311 PRO 171 ASP 173 +312 PRO 171 ASP 174 +313 PRO 171 LYS 175 +314 ALA 172 ASP 174 +315 ALA 172 LYS 175 +316 ASP 173 LYS 175 +317 ASP 173 THR 176 +318 ASP 174 THR 176 +319 ASP 174 ALA 177 +320 LYS 175 ALA 177 +321 LYS 175 ILE 178 +322 LYS 175 GLU 179 +323 THR 176 ILE 178 +324 THR 176 GLU 179 +325 THR 176 SER 180 +326 ALA 177 GLU 179 +327 ALA 177 SER 180 +328 ALA 177 ALA 181 +329 ILE 178 SER 180 +330 ILE 178 ALA 181 +331 ILE 178 LEU 182 +332 GLU 179 ALA 181 +333 GLU 179 LEU 182 +334 SER 180 LEU 182 +335 SER 180 THR 183 +336 ALA 181 THR 183 +337 ALA 181 ALA 184 +338 ALA 181 LEU 185 +339 LEU 182 ALA 184 +340 LEU 182 LEU 185 +341 THR 183 LEU 185 +342 THR 183 GLU 186 +343 ALA 184 GLU 186 +344 ALA 184 THR 187 +345 LEU 185 THR 187 +346 LEU 185 ALA 188 +347 GLU 186 ALA 188 +348 GLU 186 LEU 189 +349 THR 187 LEU 189 +350 THR 187 LYS 190 +351 ALA 188 LYS 190 +352 LEU 189 GLY 191 +353 GLY 191 ASP 193 +354 GLU 192 LYS 194 +355 ASP 193 ALA 195 +356 ASP 193 ALA 196 +357 LYS 194 ALA 196 +358 LYS 194 ILE 197 +359 LYS 194 GLU 198 +360 ALA 195 ILE 197 +361 ALA 195 GLU 198 +362 ALA 196 GLU 198 +363 ALA 196 ALA 199 +364 ILE 197 ALA 199 +365 ILE 197 LYS 200 +366 GLU 198 LYS 200 +367 GLU 198 MET 201 +368 ALA 199 MET 201 +369 ALA 199 GLN 202 +370 ALA 199 GLU 203 +371 LYS 200 GLN 202 +372 LYS 200 GLU 203 +373 LYS 200 LEU 204 +374 MET 201 GLU 203 +375 MET 201 LEU 204 +376 GLN 202 LEU 204 +377 GLN 202 ALA 205 +378 GLN 202 GLN 206 +379 GLU 203 ALA 205 +380 GLU 203 GLN 206 +381 LEU 204 GLN 206 +382 LEU 204 VAL 207 +383 ALA 205 VAL 207 +384 ALA 205 SER 208 +385 GLN 206 SER 208 +386 VAL 207 GLN 209 +387 SER 208 LYS 210 +388 SER 208 LEU 211 +389 GLN 209 LEU 211 +390 GLN 209 MET 212 +391 LYS 210 MET 212 +392 LYS 210 GLU 213 +393 LYS 210 ILE 214 +394 LEU 211 GLU 213 +395 LEU 211 ILE 214 +396 LEU 211 ALA 215 +397 MET 212 ILE 214 +398 MET 212 ALA 215 +399 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +PHE 89 ASP 90 ILE 91 ASP 92 +LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -237.330269503927 + VDW energy between peptide-group centers: -2.48569771362706 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.65170 + 2 VAL 7 ASN 28 -0.57717 + 3 VAL 7 THR 29 -0.66186 + 4 THR 8 LYS 27 -0.31287 + 5 PRO 9 LYS 27 -0.38081 + 6 LEU 10 ALA 26 -0.50046 + 7 LEU 10 GLN 55 -0.71540 + 8 LEU 10 GLY 56 -0.54170 + 9 SER 11 ILE 25 -0.66615 + 10 SER 11 GLN 55 -1.75536 + 11 LEU 12 THR 23 -0.45200 + 12 LEU 12 LEU 24 -0.37502 + 13 LEU 12 LEU 54 -0.50193 + 14 GLY 13 MET 21 -0.31625 + 15 GLY 13 THR 22 -0.36958 + 16 GLY 13 VAL 53 -0.47605 + 17 ILE 14 HIS 52 -0.31543 + 18 GLU 15 GLY 19 -0.41785 + 19 GLU 15 VAL 20 -0.99619 + 20 THR 16 GLY 18 -2.82296 + 21 GLY 19 ARG 60 -0.53029 + 22 VAL 20 LYS 59 -0.50331 + 23 VAL 20 ARG 60 -0.66360 + 24 ALA 26 ASN 28 -0.57957 + 25 PRO 32 ILE 91 -0.42330 + 26 THR 33 ASP 90 -0.54127 + 27 LYS 34 THR 88 -0.37523 + 28 LYS 34 PHE 89 -0.35266 + 29 HIS 35 THR 88 -0.45615 + 30 SER 36 VAL 87 -0.79095 + 31 PHE 39 ARG 219 -0.80341 + 32 THR 41 ARG 80 -0.30874 + 33 ALA 42 ARG 80 -0.54185 + 34 GLU 43 PRO 79 -1.80702 + 35 ASP 44 ALA 78 -0.31813 + 36 SER 47 ASP 73 -0.33284 + 37 SER 47 GLY 74 -0.51880 + 38 ALA 48 LEU 72 -1.13599 + 39 VAL 49 ASN 71 -0.55549 + 40 VAL 49 THR 223 -0.71520 + 41 SER 50 PHE 70 -0.52117 + 42 ILE 51 GLN 69 -0.59611 + 43 HIS 52 GLY 68 -0.83791 + 44 VAL 53 SER 66 -1.23912 + 45 LEU 54 ASN 64 -0.40413 + 46 LEU 54 LYS 65 -0.64625 + 47 ARG 60 ALA 62 -1.15824 + 48 ALA 61 ASP 63 -0.96368 + 49 PRO 79 GLY 81 -0.58676 + 50 ILE 85 ALA 101 -0.90563 + 51 ILE 85 LYS 102 -0.36329 + 52 GLU 86 ALA 101 -0.41331 + 53 PHE 89 HIS 98 -0.52974 + 54 ASP 90 LEU 97 -0.65964 + 55 ILE 91 GLY 95 -0.44725 + 56 ILE 91 ILE 96 -0.43494 + 57 ASP 92 ASP 94 -1.20737 + 58 ILE 96 ILE 114 -0.30985 + 59 LEU 97 THR 113 -0.52979 + 60 HIS 98 ILE 112 -0.53139 + 61 VAL 99 LYS 111 -0.63987 + 62 SER 100 GLU 109 -0.48659 + 63 SER 100 GLN 110 -0.59729 + 64 ALA 101 GLU 109 -0.38518 + 65 LYS 102 GLY 107 -1.05571 + 66 LYS 102 LYS 108 -0.37736 + 67 ASP 103 ASN 105 -0.61604 + 68 LYS 115 SER 117 -1.05912 + 69 LEU 120 GLU 124 -0.51935 + 70 ASN 121 ASP 123 -1.57915 + 71 ASN 121 GLU 124 -1.41944 + 72 GLU 122 GLU 124 -4.10445 + 73 GLU 122 ILE 125 -0.39338 + 74 GLU 124 GLN 126 -0.66316 + 75 GLU 124 LYS 127 -0.46851 + 76 ILE 125 LYS 127 -2.33831 + 77 ILE 125 MET 128 -0.43666 + 78 GLN 126 MET 128 -2.49384 + 79 GLN 126 VAL 129 -1.44510 + 80 LYS 127 VAL 129 -1.33806 + 81 LYS 127 ARG 130 -0.61842 + 82 MET 128 ARG 130 -0.88902 + 83 MET 128 ASP 131 -0.49340 + 84 VAL 129 ASP 131 -1.08263 + 85 ASP 131 GLU 133 -0.88934 + 86 ASP 131 ALA 134 -0.38701 + 87 ALA 132 ALA 134 -0.97361 + 88 ALA 132 ASN 135 -1.04710 + 89 GLU 133 ASN 135 -4.98118 + 90 ASN 135 GLU 137 -0.74000 + 91 ASN 135 ALA 138 -0.34270 + 92 ALA 136 ALA 138 -1.20393 + 93 ALA 136 ASP 139 -0.71038 + 94 GLU 137 ASP 139 -5.12526 + 95 GLU 137 ARG 140 -1.39375 + 96 ALA 138 ARG 140 -1.38907 + 97 ALA 138 LYS 141 -0.76123 + 98 ASP 139 LYS 141 -1.29018 + 99 LYS 141 GLU 143 -0.96438 +100 LYS 141 GLU 144 -0.39745 +101 PHE 142 GLU 144 -0.93844 +102 PHE 142 LEU 145 -0.46213 +103 GLU 143 LEU 145 -3.32759 +104 GLU 143 VAL 146 -0.73046 +105 GLU 144 VAL 146 -0.64486 +106 GLU 144 GLN 147 -0.41677 +107 LEU 145 GLN 147 -1.43231 +108 GLN 147 ARG 149 -0.80491 +109 GLN 147 ASN 150 -0.45961 +110 THR 148 ASN 150 -1.20858 +111 THR 148 GLN 151 -0.42739 +112 ARG 149 GLN 151 -5.97167 +113 ARG 149 GLY 152 -1.11727 +114 ASN 150 GLY 152 -0.94975 +115 GLN 151 ASP 153 -0.94875 +116 GLN 151 HIS 154 -0.42453 +117 GLY 152 HIS 154 -2.27239 +118 GLY 152 LEU 155 -0.70584 +119 ASP 153 LEU 155 -1.25541 +120 ASP 153 LEU 156 -0.48854 +121 HIS 154 LEU 156 -0.85416 +122 HIS 154 HIS 157 -0.43539 +123 LEU 155 HIS 157 -0.94286 +124 LEU 155 SER 158 -0.55256 +125 LEU 156 SER 158 -1.19738 +126 LEU 156 THR 159 -0.66274 +127 HIS 157 THR 159 -0.97174 +128 THR 159 LYS 161 -0.90014 +129 LYS 161 VAL 163 -0.94120 +130 VAL 163 GLU 165 -0.65699 +131 VAL 163 ALA 166 -0.49550 +132 GLU 164 ALA 166 -4.47479 +133 ALA 166 ASP 168 -1.02803 +134 ALA 166 LYS 169 -0.50413 +135 GLY 167 LYS 169 -0.88565 +136 PRO 171 ASP 173 -1.32979 +137 PRO 171 ASP 174 -0.60942 +138 ALA 172 ASP 174 -1.27545 +139 ALA 172 LYS 175 -0.39064 +140 ASP 173 LYS 175 -0.81563 +141 ASP 174 THR 176 -0.92628 +142 LYS 175 ALA 177 -0.64799 +143 LYS 175 ILE 178 -0.34143 +144 THR 176 ILE 178 -1.01113 +145 THR 176 GLU 179 -0.49080 +146 ALA 177 GLU 179 -1.27633 +147 ALA 177 SER 180 -0.66459 +148 ILE 178 SER 180 -1.58328 +149 ILE 178 ALA 181 -0.64053 +150 GLU 179 ALA 181 -0.92252 +151 GLU 179 LEU 182 -0.38231 +152 SER 180 LEU 182 -1.08746 +153 SER 180 THR 183 -0.39196 +154 ALA 181 THR 183 -1.27341 +155 ALA 181 ALA 184 -0.51274 +156 LEU 182 ALA 184 -1.12907 +157 LEU 182 LEU 185 -0.49619 +158 THR 183 LEU 185 -1.21106 +159 THR 183 GLU 186 -0.43117 +160 ALA 184 GLU 186 -1.23367 +161 ALA 184 THR 187 -0.49334 +162 LEU 185 THR 187 -1.15637 +163 LEU 185 ALA 188 -0.41032 +164 GLU 186 ALA 188 -0.86892 +165 GLU 186 LEU 189 -0.33679 +166 THR 187 LEU 189 -1.29887 +167 ALA 188 LYS 190 -0.99080 +168 ASP 193 ALA 195 -1.05379 +169 ASP 193 ALA 196 -0.33836 +170 LYS 194 ALA 196 -0.80171 +171 LYS 194 ILE 197 -0.51253 +172 ALA 195 ILE 197 -1.64749 +173 ALA 195 GLU 198 -0.89683 +174 ALA 196 GLU 198 -1.51068 +175 ILE 197 ALA 199 -0.55907 +176 GLU 198 LYS 200 -0.70926 +177 GLU 198 MET 201 -0.39277 +178 ALA 199 MET 201 -1.68110 +179 ALA 199 GLN 202 -0.73684 +180 LYS 200 GLN 202 -3.08961 +181 LYS 200 GLU 203 -0.73324 +182 MET 201 GLU 203 -0.99821 +183 MET 201 LEU 204 -0.36289 +184 GLN 202 LEU 204 -1.05106 +185 GLN 202 ALA 205 -0.50731 +186 GLU 203 ALA 205 -1.18337 +187 GLU 203 GLN 206 -0.44217 +188 LEU 204 GLN 206 -1.28596 +189 LEU 204 VAL 207 -0.46862 +190 ALA 205 VAL 207 -0.74122 +191 SER 208 LYS 210 -0.85029 +192 SER 208 LEU 211 -0.30129 +193 GLN 209 LEU 211 -0.70500 +194 GLN 209 MET 212 -0.35341 +195 LYS 210 MET 212 -1.43753 +196 LYS 210 GLU 213 -0.56234 +197 LEU 211 GLU 213 -1.39438 +198 LEU 211 ILE 214 -0.69000 +199 MET 212 ILE 214 -1.19320 +200 MET 212 ALA 215 -0.45819 +201 GLU 213 ALA 215 -0.74615 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.65170 + 2 VAL 7 THR 29 -0.66186 + 3 PRO 9 LYS 27 -0.38081 + 4 LEU 10 ALA 26 -0.50046 + 5 LEU 10 GLY 56 -0.54170 + 6 SER 11 ILE 25 -0.66615 + 7 SER 11 GLN 55 -1.75536 + 8 LEU 12 THR 23 -0.45200 + 9 LEU 12 LEU 54 -0.50193 + 10 GLY 13 THR 22 -0.36958 + 11 GLY 13 VAL 53 -0.47605 + 12 ILE 14 HIS 52 -0.31543 + 13 GLU 15 VAL 20 -0.99619 + 14 THR 16 GLY 18 -2.82296 + 15 VAL 20 ARG 60 -0.66360 + 16 ALA 26 ASN 28 -0.57957 + 17 PRO 32 ILE 91 -0.42330 + 18 THR 33 ASP 90 -0.54127 + 19 LYS 34 PHE 89 -0.35266 + 20 HIS 35 THR 88 -0.45615 + 21 SER 36 VAL 87 -0.79095 + 22 PHE 39 ARG 219 -0.80341 + 23 ALA 42 ARG 80 -0.54185 + 24 GLU 43 PRO 79 -1.80702 + 25 ASP 44 ALA 78 -0.31813 + 26 SER 47 GLY 74 -0.51880 + 27 ALA 48 LEU 72 -1.13599 + 28 VAL 49 ASN 71 -0.55549 + 29 VAL 49 THR 223 -0.71520 + 30 SER 50 PHE 70 -0.52117 + 31 ILE 51 GLN 69 -0.59611 + 32 HIS 52 GLY 68 -0.83791 + 33 VAL 53 SER 66 -1.23912 + 34 LEU 54 LYS 65 -0.64625 + 35 ARG 60 ALA 62 -1.15824 + 36 ALA 61 ASP 63 -0.96368 + 37 PRO 79 GLY 81 -0.58676 + 38 ILE 85 ALA 101 -0.90563 + 39 PHE 89 HIS 98 -0.52974 + 40 ASP 90 LEU 97 -0.65964 + 41 ILE 91 GLY 95 -0.44725 + 42 ASP 92 ASP 94 -1.20737 + 43 ILE 96 ILE 114 -0.30985 + 44 LEU 97 THR 113 -0.52979 + 45 HIS 98 ILE 112 -0.53139 + 46 VAL 99 LYS 111 -0.63987 + 47 SER 100 GLN 110 -0.59729 + 48 ALA 101 GLU 109 -0.38518 + 49 LYS 102 GLY 107 -1.05571 + 50 ASP 103 ASN 105 -0.61604 + 51 LYS 115 SER 117 -1.05912 + 52 LEU 120 GLU 124 -0.51935 + 53 ASN 121 ASP 123 -1.57915 + 54 ASN 121 GLU 124 -1.41944 + 55 GLU 122 GLU 124 -4.10445 + 56 GLU 122 ILE 125 -0.39338 + 57 GLU 124 GLN 126 -0.66316 + 58 GLU 124 LYS 127 -0.46851 + 59 ILE 125 LYS 127 -2.33831 + 60 ILE 125 MET 128 -0.43666 + 61 GLN 126 MET 128 -2.49384 + 62 GLN 126 VAL 129 -1.44510 + 63 LYS 127 VAL 129 -1.33806 + 64 LYS 127 ARG 130 -0.61842 + 65 MET 128 ARG 130 -0.88902 + 66 MET 128 ASP 131 -0.49340 + 67 VAL 129 ASP 131 -1.08263 + 68 ASP 131 GLU 133 -0.88934 + 69 ASP 131 ALA 134 -0.38701 + 70 ALA 132 ALA 134 -0.97361 + 71 ALA 132 ASN 135 -1.04710 + 72 GLU 133 ASN 135 -4.98118 + 73 ASN 135 GLU 137 -0.74000 + 74 ASN 135 ALA 138 -0.34270 + 75 ALA 136 ALA 138 -1.20393 + 76 ALA 136 ASP 139 -0.71038 + 77 GLU 137 ASP 139 -5.12526 + 78 GLU 137 ARG 140 -1.39375 + 79 ALA 138 ARG 140 -1.38907 + 80 ALA 138 LYS 141 -0.76123 + 81 ASP 139 LYS 141 -1.29018 + 82 LYS 141 GLU 143 -0.96438 + 83 LYS 141 GLU 144 -0.39745 + 84 PHE 142 GLU 144 -0.93844 + 85 PHE 142 LEU 145 -0.46213 + 86 GLU 143 LEU 145 -3.32759 + 87 GLU 143 VAL 146 -0.73046 + 88 GLU 144 VAL 146 -0.64486 + 89 GLU 144 GLN 147 -0.41677 + 90 LEU 145 GLN 147 -1.43231 + 91 GLN 147 ARG 149 -0.80491 + 92 GLN 147 ASN 150 -0.45961 + 93 THR 148 ASN 150 -1.20858 + 94 THR 148 GLN 151 -0.42739 + 95 ARG 149 GLN 151 -5.97167 + 96 ARG 149 GLY 152 -1.11727 + 97 ASN 150 GLY 152 -0.94975 + 98 GLN 151 ASP 153 -0.94875 + 99 GLN 151 HIS 154 -0.42453 +100 GLY 152 HIS 154 -2.27239 +101 GLY 152 LEU 155 -0.70584 +102 ASP 153 LEU 155 -1.25541 +103 ASP 153 LEU 156 -0.48854 +104 HIS 154 LEU 156 -0.85416 +105 HIS 154 HIS 157 -0.43539 +106 LEU 155 HIS 157 -0.94286 +107 LEU 155 SER 158 -0.55256 +108 LEU 156 SER 158 -1.19738 +109 LEU 156 THR 159 -0.66274 +110 HIS 157 THR 159 -0.97174 +111 THR 159 LYS 161 -0.90014 +112 LYS 161 VAL 163 -0.94120 +113 VAL 163 GLU 165 -0.65699 +114 VAL 163 ALA 166 -0.49550 +115 GLU 164 ALA 166 -4.47479 +116 ALA 166 ASP 168 -1.02803 +117 ALA 166 LYS 169 -0.50413 +118 GLY 167 LYS 169 -0.88565 +119 PRO 171 ASP 173 -1.32979 +120 PRO 171 ASP 174 -0.60942 +121 ALA 172 ASP 174 -1.27545 +122 ALA 172 LYS 175 -0.39064 +123 ASP 173 LYS 175 -0.81563 +124 ASP 174 THR 176 -0.92628 +125 LYS 175 ALA 177 -0.64799 +126 LYS 175 ILE 178 -0.34143 +127 THR 176 ILE 178 -1.01113 +128 THR 176 GLU 179 -0.49080 +129 ALA 177 GLU 179 -1.27633 +130 ALA 177 SER 180 -0.66459 +131 ILE 178 SER 180 -1.58328 +132 ILE 178 ALA 181 -0.64053 +133 GLU 179 ALA 181 -0.92252 +134 GLU 179 LEU 182 -0.38231 +135 SER 180 LEU 182 -1.08746 +136 SER 180 THR 183 -0.39196 +137 ALA 181 THR 183 -1.27341 +138 ALA 181 ALA 184 -0.51274 +139 LEU 182 ALA 184 -1.12907 +140 LEU 182 LEU 185 -0.49619 +141 THR 183 LEU 185 -1.21106 +142 THR 183 GLU 186 -0.43117 +143 ALA 184 GLU 186 -1.23367 +144 ALA 184 THR 187 -0.49334 +145 LEU 185 THR 187 -1.15637 +146 LEU 185 ALA 188 -0.41032 +147 GLU 186 ALA 188 -0.86892 +148 GLU 186 LEU 189 -0.33679 +149 THR 187 LEU 189 -1.29887 +150 ALA 188 LYS 190 -0.99080 +151 ASP 193 ALA 195 -1.05379 +152 ASP 193 ALA 196 -0.33836 +153 LYS 194 ALA 196 -0.80171 +154 LYS 194 ILE 197 -0.51253 +155 ALA 195 ILE 197 -1.64749 +156 ALA 195 GLU 198 -0.89683 +157 ALA 196 GLU 198 -1.51068 +158 ILE 197 ALA 199 -0.55907 +159 GLU 198 LYS 200 -0.70926 +160 GLU 198 MET 201 -0.39277 +161 ALA 199 MET 201 -1.68110 +162 ALA 199 GLN 202 -0.73684 +163 LYS 200 GLN 202 -3.08961 +164 LYS 200 GLU 203 -0.73324 +165 MET 201 GLU 203 -0.99821 +166 MET 201 LEU 204 -0.36289 +167 GLN 202 LEU 204 -1.05106 +168 GLN 202 ALA 205 -0.50731 +169 GLU 203 ALA 205 -1.18337 +170 GLU 203 GLN 206 -0.44217 +171 LEU 204 GLN 206 -1.28596 +172 LEU 204 VAL 207 -0.46862 +173 ALA 205 VAL 207 -0.74122 +174 SER 208 LYS 210 -0.85029 +175 SER 208 LEU 211 -0.30129 +176 GLN 209 LEU 211 -0.70500 +177 GLN 209 MET 212 -0.35341 +178 LYS 210 MET 212 -1.43753 +179 LYS 210 GLU 213 -0.56234 +180 LEU 211 GLU 213 -1.39438 +181 LEU 211 ILE 214 -0.69000 +182 MET 212 ILE 214 -1.19320 +183 MET 212 ALA 215 -0.45819 +184 GLU 213 ALA 215 -0.74615 +Helix 1 123 131 +Helix 2 140 146 +Helix 3 150 159 +Helix 4 174 190 +Helix 5 193 199 +Helix 6 200 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 37 92 87 + beta 42 45 81 78 + beta 48 53 73 68 + beta 96 102 115 109 + helix 124 132 + helix 141 147 + helix 151 160 + helix 175 191 + helix 194 200 + helix 201 209 + helix 210 216 + roznica 0.599621586320116 1 + roznica 0.599177414884695 1 + roznica 0.598413507802154 1 + roznica 0.597336920042567 1 + roznica 0.595955044857270 1 + roznica 0.594275017413086 1 + roznica 0.592303959599474 1 + roznica 0.590049821825776 1 + roznica 0.587522374363953 1 + roznica 0.584733862448678 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 MET 17 LEU 221 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 VAL 20 ALA 61 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 THR 33 PHE 89 + 67 THR 33 ASP 90 + 68 LYS 34 THR 88 + 69 LYS 34 PHE 89 + 70 HIS 35 VAL 87 + 71 HIS 35 THR 88 + 72 SER 36 GLU 86 + 73 SER 36 VAL 87 + 74 VAL 38 ASN 218 + 75 VAL 38 ARG 219 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 PRO 79 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 ALA 78 + 96 GLU 43 PRO 79 + 97 GLU 43 ARG 80 + 98 ASP 44 GLN 46 + 99 ASP 44 PRO 77 +100 ASP 44 ALA 78 +101 ASP 44 PRO 79 +102 ASN 45 SER 47 +103 GLN 46 ALA 48 +104 SER 47 ASP 73 +105 SER 47 GLY 74 +106 SER 47 ILE 75 +107 ALA 48 ASN 71 +108 ALA 48 LEU 72 +109 ALA 48 ASP 73 +110 VAL 49 PHE 70 +111 VAL 49 ASN 71 +112 VAL 49 LEU 72 +113 VAL 49 LEU 222 +114 VAL 49 THR 223 +115 SER 50 GLN 69 +116 SER 50 PHE 70 +117 SER 50 ASN 71 +118 ILE 51 GLY 68 +119 ILE 51 GLN 69 +120 HIS 52 SER 66 +121 HIS 52 LEU 67 +122 HIS 52 GLY 68 +123 HIS 52 GLN 69 +124 VAL 53 LYS 65 +125 VAL 53 SER 66 +126 VAL 53 LEU 67 +127 LEU 54 ASN 64 +128 LEU 54 LYS 65 +129 LEU 54 SER 66 +130 GLN 55 ASN 64 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 LEU 72 GLY 74 +140 ILE 75 PRO 77 +141 ALA 78 ARG 80 +142 PRO 79 GLY 81 +143 ARG 80 MET 82 +144 GLY 81 PRO 83 +145 PRO 83 ILE 85 +146 GLN 84 LYS 102 +147 ILE 85 ALA 101 +148 ILE 85 LYS 102 +149 GLU 86 SER 100 +150 GLU 86 ALA 101 +151 VAL 87 PHE 89 +152 THR 88 ASP 90 +153 THR 88 VAL 99 +154 PHE 89 LEU 97 +155 PHE 89 HIS 98 +156 ASP 90 ILE 96 +157 ASP 90 LEU 97 +158 ASP 90 HIS 98 +159 ILE 91 ALA 93 +160 ILE 91 ASP 94 +161 ILE 91 GLY 95 +162 ILE 91 ILE 96 +163 ILE 91 LEU 97 +164 ASP 92 ASP 94 +165 ASP 92 GLY 95 +166 ALA 93 GLY 95 +167 GLY 95 LYS 115 +168 ILE 96 THR 113 +169 ILE 96 ILE 114 +170 ILE 96 LYS 115 +171 LEU 97 ILE 112 +172 LEU 97 THR 113 +173 HIS 98 LYS 111 +174 HIS 98 ILE 112 +175 HIS 98 THR 113 +176 VAL 99 GLN 110 +177 VAL 99 LYS 111 +178 VAL 99 ILE 112 +179 SER 100 GLU 109 +180 SER 100 GLN 110 +181 ALA 101 LYS 108 +182 ALA 101 GLU 109 +183 LYS 102 LYS 104 +184 LYS 102 ASN 105 +185 LYS 102 SER 106 +186 LYS 102 GLY 107 +187 LYS 102 LYS 108 +188 ASP 103 ASN 105 +189 ASP 103 SER 106 +190 ASP 103 GLY 107 +191 LYS 104 SER 106 +192 ASN 105 GLY 107 +193 SER 106 LYS 108 +194 ILE 114 ALA 116 +195 ILE 114 SER 117 +196 LYS 115 SER 117 +197 ALA 116 SER 118 +198 GLY 119 ASN 121 +199 LEU 120 GLU 122 +200 LEU 120 ASP 123 +201 LEU 120 GLU 124 +202 ASN 121 ASP 123 +203 ASN 121 GLU 124 +204 GLU 122 GLU 124 +205 GLU 122 ILE 125 +206 ASP 123 ILE 125 +207 ASP 123 GLN 126 +208 GLU 124 GLN 126 +209 GLU 124 LYS 127 +210 ILE 125 LYS 127 +211 ILE 125 MET 128 +212 ILE 125 VAL 129 +213 GLN 126 MET 128 +214 GLN 126 VAL 129 +215 GLN 126 ARG 130 +216 LYS 127 VAL 129 +217 LYS 127 ARG 130 +218 LYS 127 ASP 131 +219 MET 128 ARG 130 +220 MET 128 ASP 131 +221 VAL 129 ASP 131 +222 VAL 129 ALA 132 +223 ARG 130 ALA 132 +224 ARG 130 GLU 133 +225 ASP 131 GLU 133 +226 ASP 131 ALA 134 +227 ASP 131 ASN 135 +228 ALA 132 ALA 134 +229 ALA 132 ASN 135 +230 GLU 133 ASN 135 +231 GLU 133 ALA 136 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 ALA 136 ARG 140 +238 GLU 137 ASP 139 +239 GLU 137 ARG 140 +240 GLU 137 LYS 141 +241 ALA 138 ARG 140 +242 ALA 138 LYS 141 +243 ASP 139 LYS 141 +244 ASP 139 PHE 142 +245 ARG 140 PHE 142 +246 ARG 140 GLU 143 +247 LYS 141 GLU 143 +248 LYS 141 GLU 144 +249 PHE 142 GLU 144 +250 PHE 142 LEU 145 +251 PHE 142 VAL 146 +252 GLU 143 LEU 145 +253 GLU 143 VAL 146 +254 GLU 143 GLN 147 +255 GLU 144 VAL 146 +256 GLU 144 GLN 147 +257 LEU 145 GLN 147 +258 LEU 145 THR 148 +259 VAL 146 THR 148 +260 VAL 146 ARG 149 +261 VAL 146 ASN 150 +262 GLN 147 ARG 149 +263 GLN 147 ASN 150 +264 THR 148 ASN 150 +265 THR 148 GLN 151 +266 ARG 149 GLN 151 +267 ARG 149 GLY 152 +268 ARG 149 ASP 153 +269 ASN 150 GLY 152 +270 ASN 150 ASP 153 +271 GLN 151 ASP 153 +272 GLN 151 HIS 154 +273 GLY 152 HIS 154 +274 GLY 152 LEU 155 +275 GLY 152 LEU 156 +276 ASP 153 LEU 155 +277 ASP 153 LEU 156 +278 ASP 153 HIS 157 +279 HIS 154 LEU 156 +280 HIS 154 HIS 157 +281 HIS 154 SER 158 +282 LEU 155 HIS 157 +283 LEU 155 SER 158 +284 LEU 155 THR 159 +285 LEU 156 SER 158 +286 LEU 156 THR 159 +287 HIS 157 THR 159 +288 HIS 157 ARG 160 +289 SER 158 ARG 160 +290 SER 158 LYS 161 +291 SER 158 GLN 162 +292 THR 159 LYS 161 +293 THR 159 GLN 162 +294 ARG 160 GLN 162 +295 ARG 160 VAL 163 +296 LYS 161 VAL 163 +297 LYS 161 GLU 164 +298 GLN 162 GLU 164 +299 GLN 162 GLU 165 +300 VAL 163 GLU 165 +301 VAL 163 ALA 166 +302 GLU 164 ALA 166 +303 GLU 164 GLY 167 +304 GLU 165 GLY 167 +305 ALA 166 ASP 168 +306 ALA 166 LYS 169 +307 GLY 167 LYS 169 +308 ASP 168 LEU 170 +309 LEU 170 ALA 172 +310 LEU 170 ASP 173 +311 LEU 170 ASP 174 +312 PRO 171 ASP 173 +313 PRO 171 ASP 174 +314 PRO 171 LYS 175 +315 ALA 172 ASP 174 +316 ALA 172 LYS 175 +317 ASP 173 LYS 175 +318 ASP 173 THR 176 +319 ASP 174 THR 176 +320 ASP 174 ALA 177 +321 LYS 175 ALA 177 +322 LYS 175 ILE 178 +323 LYS 175 GLU 179 +324 THR 176 ILE 178 +325 THR 176 GLU 179 +326 THR 176 SER 180 +327 ALA 177 GLU 179 +328 ALA 177 SER 180 +329 ALA 177 ALA 181 +330 ILE 178 SER 180 +331 ILE 178 ALA 181 +332 ILE 178 LEU 182 +333 GLU 179 ALA 181 +334 GLU 179 LEU 182 +335 SER 180 LEU 182 +336 SER 180 THR 183 +337 ALA 181 THR 183 +338 ALA 181 ALA 184 +339 ALA 181 LEU 185 +340 LEU 182 ALA 184 +341 LEU 182 LEU 185 +342 THR 183 LEU 185 +343 THR 183 GLU 186 +344 ALA 184 GLU 186 +345 ALA 184 THR 187 +346 LEU 185 THR 187 +347 LEU 185 ALA 188 +348 GLU 186 ALA 188 +349 GLU 186 LEU 189 +350 THR 187 LEU 189 +351 THR 187 LYS 190 +352 ALA 188 LYS 190 +353 LEU 189 GLY 191 +354 GLY 191 ASP 193 +355 GLU 192 LYS 194 +356 ASP 193 ALA 195 +357 ASP 193 ALA 196 +358 LYS 194 ALA 196 +359 LYS 194 ILE 197 +360 LYS 194 GLU 198 +361 ALA 195 ILE 197 +362 ALA 195 GLU 198 +363 ALA 196 GLU 198 +364 ALA 196 ALA 199 +365 ILE 197 ALA 199 +366 ILE 197 LYS 200 +367 GLU 198 LYS 200 +368 GLU 198 MET 201 +369 ALA 199 MET 201 +370 ALA 199 GLN 202 +371 ALA 199 GLU 203 +372 LYS 200 GLN 202 +373 LYS 200 GLU 203 +374 LYS 200 LEU 204 +375 MET 201 GLU 203 +376 MET 201 LEU 204 +377 GLN 202 LEU 204 +378 GLN 202 ALA 205 +379 GLN 202 GLN 206 +380 GLU 203 ALA 205 +381 GLU 203 GLN 206 +382 LEU 204 GLN 206 +383 LEU 204 VAL 207 +384 ALA 205 VAL 207 +385 ALA 205 SER 208 +386 GLN 206 SER 208 +387 VAL 207 GLN 209 +388 SER 208 LYS 210 +389 SER 208 LEU 211 +390 GLN 209 LEU 211 +391 GLN 209 MET 212 +392 LYS 210 MET 212 +393 LYS 210 GLU 213 +394 LYS 210 ILE 214 +395 LEU 211 GLU 213 +396 LEU 211 ILE 214 +397 LEU 211 ALA 215 +398 MET 212 ILE 214 +399 MET 212 ALA 215 +400 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +PHE 89 ASP 90 ILE 91 ASP 92 +LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -235.035679664191 + VDW energy between peptide-group centers: -61.6607502545355 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.65282 + 2 VAL 7 ASN 28 -0.58376 + 3 VAL 7 THR 29 -0.66673 + 4 THR 8 LYS 27 -0.31403 + 5 PRO 9 LYS 27 -0.38365 + 6 LEU 10 ALA 26 -0.50258 + 7 LEU 10 GLN 55 -0.71106 + 8 LEU 10 GLY 56 -0.52951 + 9 SER 11 ILE 25 -0.66489 + 10 SER 11 GLN 55 -1.74553 + 11 LEU 12 THR 23 -0.45462 + 12 LEU 12 LEU 24 -0.37945 + 13 LEU 12 LEU 54 -0.49530 + 14 GLY 13 MET 21 -0.31027 + 15 GLY 13 THR 22 -0.36302 + 16 GLY 13 VAL 53 -0.48421 + 17 ILE 14 HIS 52 -0.31217 + 18 GLU 15 GLY 19 -0.43474 + 19 GLU 15 VAL 20 -0.99425 + 20 THR 16 GLY 18 -2.68732 + 21 GLY 19 ARG 60 -0.53747 + 22 VAL 20 LYS 59 -0.50386 + 23 VAL 20 ARG 60 -0.66946 + 24 ALA 26 ASN 28 -0.57992 + 25 PRO 32 ILE 91 -0.42840 + 26 THR 33 ASP 90 -0.53875 + 27 LYS 34 THR 88 -0.37399 + 28 LYS 34 PHE 89 -0.35610 + 29 HIS 35 THR 88 -0.45994 + 30 SER 36 VAL 87 -0.78938 + 31 PHE 39 ARG 219 -0.81596 + 32 THR 41 ARG 80 -0.30975 + 33 ALA 42 ARG 80 -0.52407 + 34 GLU 43 PRO 79 -1.73276 + 35 ASP 44 ALA 78 -0.31741 + 36 SER 47 ASP 73 -0.33407 + 37 SER 47 GLY 74 -0.51046 + 38 ALA 48 LEU 72 -1.04859 + 39 VAL 49 ASN 71 -0.52857 + 40 VAL 49 THR 223 -0.71794 + 41 SER 50 PHE 70 -0.52155 + 42 ILE 51 GLN 69 -0.59523 + 43 HIS 52 GLY 68 -0.83376 + 44 VAL 53 SER 66 -1.23824 + 45 LEU 54 ASN 64 -0.40663 + 46 LEU 54 LYS 65 -0.64471 + 47 ARG 60 ALA 62 -1.14079 + 48 ALA 61 ASP 63 -0.96120 + 49 PRO 79 GLY 81 -0.58802 + 50 ILE 85 ALA 101 -0.86668 + 51 ILE 85 LYS 102 -0.36341 + 52 GLU 86 ALA 101 -0.41962 + 53 PHE 89 HIS 98 -0.52926 + 54 ASP 90 LEU 97 -0.66393 + 55 ILE 91 GLY 95 -0.44540 + 56 ILE 91 ILE 96 -0.43762 + 57 ASP 92 ASP 94 -1.19815 + 58 ILE 96 ILE 114 -0.31270 + 59 LEU 97 THR 113 -0.52685 + 60 HIS 98 ILE 112 -0.53087 + 61 VAL 99 LYS 111 -0.62855 + 62 SER 100 GLU 109 -0.48256 + 63 SER 100 GLN 110 -0.59710 + 64 ALA 101 GLU 109 -0.39379 + 65 LYS 102 GLY 107 -1.05904 + 66 LYS 102 LYS 108 -0.37253 + 67 ASP 103 ASN 105 -0.61774 + 68 LYS 115 SER 117 -1.04788 + 69 LEU 120 GLU 124 -0.51833 + 70 ASN 121 ASP 123 -1.56535 + 71 ASN 121 GLU 124 -1.38962 + 72 GLU 122 GLU 124 -3.85890 + 73 GLU 122 ILE 125 -0.39560 + 74 GLU 124 GLN 126 -0.68359 + 75 GLU 124 LYS 127 -0.46593 + 76 ILE 125 LYS 127 -2.24504 + 77 ILE 125 MET 128 -0.44800 + 78 GLN 126 MET 128 -2.44509 + 79 GLN 126 VAL 129 -1.41973 + 80 LYS 127 VAL 129 -1.37034 + 81 LYS 127 ARG 130 -0.62912 + 82 MET 128 ARG 130 -0.89908 + 83 MET 128 ASP 131 -0.49499 + 84 VAL 129 ASP 131 -1.07511 + 85 ASP 131 GLU 133 -0.91330 + 86 ASP 131 ALA 134 -0.39147 + 87 ALA 132 ALA 134 -0.97803 + 88 ALA 132 ASN 135 -1.02236 + 89 GLU 133 ASN 135 -4.53907 + 90 ASN 135 GLU 137 -0.76995 + 91 ASN 135 ALA 138 -0.35183 + 92 ALA 136 ALA 138 -1.20740 + 93 ALA 136 ASP 139 -0.72358 + 94 GLU 137 ASP 139 -4.87145 + 95 GLU 137 ARG 140 -1.35302 + 96 ALA 138 ARG 140 -1.39456 + 97 ALA 138 LYS 141 -0.75280 + 98 ASP 139 LYS 141 -1.28387 + 99 LYS 141 GLU 143 -0.98974 +100 LYS 141 GLU 144 -0.40041 +101 PHE 142 GLU 144 -0.94577 +102 PHE 142 LEU 145 -0.47503 +103 GLU 143 LEU 145 -3.24543 +104 GLU 143 VAL 146 -0.71782 +105 GLU 144 VAL 146 -0.65293 +106 GLU 144 GLN 147 -0.41166 +107 LEU 145 GLN 147 -1.40044 +108 GLN 147 ARG 149 -0.82829 +109 GLN 147 ASN 150 -0.46282 +110 THR 148 ASN 150 -1.21242 +111 THR 148 GLN 151 -0.43430 +112 ARG 149 GLN 151 -5.49361 +113 ARG 149 GLY 152 -1.07487 +114 ASN 150 GLY 152 -0.95697 +115 GLN 151 ASP 153 -0.96058 +116 GLN 151 HIS 154 -0.43343 +117 GLY 152 HIS 154 -2.27926 +118 GLY 152 LEU 155 -0.71321 +119 ASP 153 LEU 155 -1.25930 +120 ASP 153 LEU 156 -0.49061 +121 HIS 154 LEU 156 -0.85850 +122 HIS 154 HIS 157 -0.43508 +123 LEU 155 HIS 157 -0.93710 +124 LEU 155 SER 158 -0.55059 +125 LEU 156 SER 158 -1.19430 +126 LEU 156 THR 159 -0.65228 +127 HIS 157 THR 159 -0.96809 +128 THR 159 LYS 161 -0.91295 +129 LYS 161 VAL 163 -0.94043 +130 VAL 163 GLU 165 -0.66378 +131 VAL 163 ALA 166 -0.49543 +132 GLU 164 ALA 166 -4.27627 +133 ALA 166 ASP 168 -1.03315 +134 ALA 166 LYS 169 -0.50085 +135 GLY 167 LYS 169 -0.87447 +136 PRO 171 ASP 173 -1.31642 +137 PRO 171 ASP 174 -0.60870 +138 ALA 172 ASP 174 -1.27178 +139 ALA 172 LYS 175 -0.39132 +140 ASP 173 LYS 175 -0.81215 +141 ASP 174 THR 176 -0.93142 +142 LYS 175 ALA 177 -0.65057 +143 LYS 175 ILE 178 -0.34247 +144 THR 176 ILE 178 -1.00177 +145 THR 176 GLU 179 -0.48335 +146 ALA 177 GLU 179 -1.25543 +147 ALA 177 SER 180 -0.65567 +148 ILE 178 SER 180 -1.56867 +149 ILE 178 ALA 181 -0.64200 +150 GLU 179 ALA 181 -0.92809 +151 GLU 179 LEU 182 -0.38173 +152 SER 180 LEU 182 -1.08267 +153 SER 180 THR 183 -0.39007 +154 ALA 181 THR 183 -1.24413 +155 ALA 181 ALA 184 -0.50963 +156 LEU 182 ALA 184 -1.13181 +157 LEU 182 LEU 185 -0.49455 +158 THR 183 LEU 185 -1.20370 +159 THR 183 GLU 186 -0.43181 +160 ALA 184 GLU 186 -1.21443 +161 ALA 184 THR 187 -0.49276 +162 LEU 185 THR 187 -1.16018 +163 LEU 185 ALA 188 -0.41421 +164 GLU 186 ALA 188 -0.87151 +165 GLU 186 LEU 189 -0.33933 +166 THR 187 LEU 189 -1.29191 +167 ALA 188 LYS 190 -0.97952 +168 ASP 193 ALA 195 -1.06085 +169 ASP 193 ALA 196 -0.34363 +170 LYS 194 ALA 196 -0.82111 +171 LYS 194 ILE 197 -0.51838 +172 ALA 195 ILE 197 -1.61826 +173 ALA 195 GLU 198 -0.88051 +174 ALA 196 GLU 198 -1.49216 +175 ILE 197 ALA 199 -0.56626 +176 GLU 198 LYS 200 -0.72353 +177 GLU 198 MET 201 -0.39307 +178 ALA 199 MET 201 -1.65482 +179 ALA 199 GLN 202 -0.72950 +180 LYS 200 GLN 202 -2.99063 +181 LYS 200 GLU 203 -0.72341 +182 MET 201 GLU 203 -0.99967 +183 MET 201 LEU 204 -0.36620 +184 GLN 202 LEU 204 -1.05396 +185 GLN 202 ALA 205 -0.51299 +186 GLU 203 ALA 205 -1.19018 +187 GLU 203 GLN 206 -0.43994 +188 LEU 204 GLN 206 -1.26781 +189 LEU 204 VAL 207 -0.47081 +190 ALA 205 VAL 207 -0.74499 +191 SER 208 LYS 210 -0.84185 +192 SER 208 LEU 211 -0.30036 +193 GLN 209 LEU 211 -0.70356 +194 GLN 209 MET 212 -0.35294 +195 LYS 210 MET 212 -1.44397 +196 LYS 210 GLU 213 -0.55980 +197 LEU 211 GLU 213 -1.37549 +198 LEU 211 ILE 214 -0.68541 +199 MET 212 ILE 214 -1.19498 +200 MET 212 ALA 215 -0.46274 +201 GLU 213 ALA 215 -0.75405 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.65282 + 2 VAL 7 THR 29 -0.66673 + 3 PRO 9 LYS 27 -0.38365 + 4 LEU 10 ALA 26 -0.50258 + 5 LEU 10 GLY 56 -0.52951 + 6 SER 11 ILE 25 -0.66489 + 7 SER 11 GLN 55 -1.74553 + 8 LEU 12 THR 23 -0.45462 + 9 LEU 12 LEU 54 -0.49530 + 10 GLY 13 THR 22 -0.36302 + 11 GLY 13 VAL 53 -0.48421 + 12 ILE 14 HIS 52 -0.31217 + 13 GLU 15 VAL 20 -0.99425 + 14 THR 16 GLY 18 -2.68732 + 15 VAL 20 ARG 60 -0.66946 + 16 ALA 26 ASN 28 -0.57992 + 17 PRO 32 ILE 91 -0.42840 + 18 THR 33 ASP 90 -0.53875 + 19 LYS 34 PHE 89 -0.35610 + 20 HIS 35 THR 88 -0.45994 + 21 SER 36 VAL 87 -0.78938 + 22 PHE 39 ARG 219 -0.81596 + 23 ALA 42 ARG 80 -0.52407 + 24 GLU 43 PRO 79 -1.73276 + 25 ASP 44 ALA 78 -0.31741 + 26 SER 47 GLY 74 -0.51046 + 27 ALA 48 LEU 72 -1.04859 + 28 VAL 49 ASN 71 -0.52857 + 29 VAL 49 THR 223 -0.71794 + 30 SER 50 PHE 70 -0.52155 + 31 ILE 51 GLN 69 -0.59523 + 32 HIS 52 GLY 68 -0.83376 + 33 VAL 53 SER 66 -1.23824 + 34 LEU 54 LYS 65 -0.64471 + 35 ARG 60 ALA 62 -1.14079 + 36 ALA 61 ASP 63 -0.96120 + 37 PRO 79 GLY 81 -0.58802 + 38 ILE 85 ALA 101 -0.86668 + 39 PHE 89 HIS 98 -0.52926 + 40 ASP 90 LEU 97 -0.66393 + 41 ILE 91 GLY 95 -0.44540 + 42 ASP 92 ASP 94 -1.19815 + 43 ILE 96 ILE 114 -0.31270 + 44 LEU 97 THR 113 -0.52685 + 45 HIS 98 ILE 112 -0.53087 + 46 VAL 99 LYS 111 -0.62855 + 47 SER 100 GLN 110 -0.59710 + 48 ALA 101 GLU 109 -0.39379 + 49 LYS 102 GLY 107 -1.05904 + 50 ASP 103 ASN 105 -0.61774 + 51 LYS 115 SER 117 -1.04788 + 52 LEU 120 GLU 124 -0.51833 + 53 ASN 121 ASP 123 -1.56535 + 54 ASN 121 GLU 124 -1.38962 + 55 GLU 122 GLU 124 -3.85890 + 56 GLU 122 ILE 125 -0.39560 + 57 GLU 124 GLN 126 -0.68359 + 58 GLU 124 LYS 127 -0.46593 + 59 ILE 125 LYS 127 -2.24504 + 60 ILE 125 MET 128 -0.44800 + 61 GLN 126 MET 128 -2.44509 + 62 GLN 126 VAL 129 -1.41973 + 63 LYS 127 VAL 129 -1.37034 + 64 LYS 127 ARG 130 -0.62912 + 65 MET 128 ARG 130 -0.89908 + 66 MET 128 ASP 131 -0.49499 + 67 VAL 129 ASP 131 -1.07511 + 68 ASP 131 GLU 133 -0.91330 + 69 ASP 131 ALA 134 -0.39147 + 70 ALA 132 ALA 134 -0.97803 + 71 ALA 132 ASN 135 -1.02236 + 72 GLU 133 ASN 135 -4.53907 + 73 ASN 135 GLU 137 -0.76995 + 74 ASN 135 ALA 138 -0.35183 + 75 ALA 136 ALA 138 -1.20740 + 76 ALA 136 ASP 139 -0.72358 + 77 GLU 137 ASP 139 -4.87145 + 78 GLU 137 ARG 140 -1.35302 + 79 ALA 138 ARG 140 -1.39456 + 80 ALA 138 LYS 141 -0.75280 + 81 ASP 139 LYS 141 -1.28387 + 82 LYS 141 GLU 143 -0.98974 + 83 LYS 141 GLU 144 -0.40041 + 84 PHE 142 GLU 144 -0.94577 + 85 PHE 142 LEU 145 -0.47503 + 86 GLU 143 LEU 145 -3.24543 + 87 GLU 143 VAL 146 -0.71782 + 88 GLU 144 VAL 146 -0.65293 + 89 GLU 144 GLN 147 -0.41166 + 90 LEU 145 GLN 147 -1.40044 + 91 GLN 147 ARG 149 -0.82829 + 92 GLN 147 ASN 150 -0.46282 + 93 THR 148 ASN 150 -1.21242 + 94 THR 148 GLN 151 -0.43430 + 95 ARG 149 GLN 151 -5.49361 + 96 ARG 149 GLY 152 -1.07487 + 97 ASN 150 GLY 152 -0.95697 + 98 GLN 151 ASP 153 -0.96058 + 99 GLN 151 HIS 154 -0.43343 +100 GLY 152 HIS 154 -2.27926 +101 GLY 152 LEU 155 -0.71321 +102 ASP 153 LEU 155 -1.25930 +103 ASP 153 LEU 156 -0.49061 +104 HIS 154 LEU 156 -0.85850 +105 HIS 154 HIS 157 -0.43508 +106 LEU 155 HIS 157 -0.93710 +107 LEU 155 SER 158 -0.55059 +108 LEU 156 SER 158 -1.19430 +109 LEU 156 THR 159 -0.65228 +110 HIS 157 THR 159 -0.96809 +111 THR 159 LYS 161 -0.91295 +112 LYS 161 VAL 163 -0.94043 +113 VAL 163 GLU 165 -0.66378 +114 VAL 163 ALA 166 -0.49543 +115 GLU 164 ALA 166 -4.27627 +116 ALA 166 ASP 168 -1.03315 +117 ALA 166 LYS 169 -0.50085 +118 GLY 167 LYS 169 -0.87447 +119 PRO 171 ASP 173 -1.31642 +120 PRO 171 ASP 174 -0.60870 +121 ALA 172 ASP 174 -1.27178 +122 ALA 172 LYS 175 -0.39132 +123 ASP 173 LYS 175 -0.81215 +124 ASP 174 THR 176 -0.93142 +125 LYS 175 ALA 177 -0.65057 +126 LYS 175 ILE 178 -0.34247 +127 THR 176 ILE 178 -1.00177 +128 THR 176 GLU 179 -0.48335 +129 ALA 177 GLU 179 -1.25543 +130 ALA 177 SER 180 -0.65567 +131 ILE 178 SER 180 -1.56867 +132 ILE 178 ALA 181 -0.64200 +133 GLU 179 ALA 181 -0.92809 +134 GLU 179 LEU 182 -0.38173 +135 SER 180 LEU 182 -1.08267 +136 SER 180 THR 183 -0.39007 +137 ALA 181 THR 183 -1.24413 +138 ALA 181 ALA 184 -0.50963 +139 LEU 182 ALA 184 -1.13181 +140 LEU 182 LEU 185 -0.49455 +141 THR 183 LEU 185 -1.20370 +142 THR 183 GLU 186 -0.43181 +143 ALA 184 GLU 186 -1.21443 +144 ALA 184 THR 187 -0.49276 +145 LEU 185 THR 187 -1.16018 +146 LEU 185 ALA 188 -0.41421 +147 GLU 186 ALA 188 -0.87151 +148 GLU 186 LEU 189 -0.33933 +149 THR 187 LEU 189 -1.29191 +150 ALA 188 LYS 190 -0.97952 +151 ASP 193 ALA 195 -1.06085 +152 ASP 193 ALA 196 -0.34363 +153 LYS 194 ALA 196 -0.82111 +154 LYS 194 ILE 197 -0.51838 +155 ALA 195 ILE 197 -1.61826 +156 ALA 195 GLU 198 -0.88051 +157 ALA 196 GLU 198 -1.49216 +158 ILE 197 ALA 199 -0.56626 +159 GLU 198 LYS 200 -0.72353 +160 GLU 198 MET 201 -0.39307 +161 ALA 199 MET 201 -1.65482 +162 ALA 199 GLN 202 -0.72950 +163 LYS 200 GLN 202 -2.99063 +164 LYS 200 GLU 203 -0.72341 +165 MET 201 GLU 203 -0.99967 +166 MET 201 LEU 204 -0.36620 +167 GLN 202 LEU 204 -1.05396 +168 GLN 202 ALA 205 -0.51299 +169 GLU 203 ALA 205 -1.19018 +170 GLU 203 GLN 206 -0.43994 +171 LEU 204 GLN 206 -1.26781 +172 LEU 204 VAL 207 -0.47081 +173 ALA 205 VAL 207 -0.74499 +174 SER 208 LYS 210 -0.84185 +175 SER 208 LEU 211 -0.30036 +176 GLN 209 LEU 211 -0.70356 +177 GLN 209 MET 212 -0.35294 +178 LYS 210 MET 212 -1.44397 +179 LYS 210 GLU 213 -0.55980 +180 LEU 211 GLU 213 -1.37549 +181 LEU 211 ILE 214 -0.68541 +182 MET 212 ILE 214 -1.19498 +183 MET 212 ALA 215 -0.46274 +184 GLU 213 ALA 215 -0.75405 +Helix 1 123 131 +Helix 2 140 146 +Helix 3 150 159 +Helix 4 174 190 +Helix 5 193 199 +Helix 6 200 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 14 56 51 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 15 57 52 + beta 32 37 92 87 + beta 42 45 81 78 + beta 48 53 73 68 + beta 96 102 115 109 + helix 124 132 + helix 141 147 + helix 151 160 + helix 175 191 + helix 194 200 + helix 201 209 + helix 210 216 + roznica 0.581699350677515 1 + roznica 0.578435724764222 1 + roznica 0.574961838241763 1 + roznica 0.571297705673025 1 + roznica 0.567463977186804 1 + roznica 0.563481497486831 1 + roznica 0.559370947128569 1 + roznica 0.555152552631237 1 + roznica 0.550845851579272 1 + roznica 0.546469501670693 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 MET 17 + 43 GLU 15 GLY 18 + 44 GLU 15 GLY 19 + 45 GLU 15 VAL 20 + 46 GLU 15 MET 21 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 MET 17 LEU 221 + 53 GLY 19 LYS 59 + 54 GLY 19 ARG 60 + 55 GLY 19 ALA 61 + 56 VAL 20 LYS 59 + 57 VAL 20 ARG 60 + 58 VAL 20 ALA 61 + 59 THR 23 ILE 25 + 60 ALA 26 ASN 28 + 61 LYS 27 THR 29 + 62 THR 30 PRO 32 + 63 ILE 31 ILE 91 + 64 ILE 31 ASP 92 + 65 PRO 32 ASP 90 + 66 PRO 32 ILE 91 + 67 PRO 32 ASP 92 + 68 THR 33 PHE 89 + 69 THR 33 ASP 90 + 70 LYS 34 THR 88 + 71 LYS 34 PHE 89 + 72 HIS 35 VAL 87 + 73 HIS 35 THR 88 + 74 SER 36 GLU 86 + 75 SER 36 VAL 87 + 76 VAL 38 ASN 218 + 77 VAL 38 ARG 219 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ASN 218 + 81 PHE 39 ARG 219 + 82 PHE 39 LEU 220 + 83 SER 40 ALA 42 + 84 SER 40 ARG 80 + 85 SER 40 GLY 81 + 86 SER 40 MET 82 + 87 SER 40 PRO 83 + 88 SER 40 ARG 219 + 89 SER 40 LEU 220 + 90 THR 41 GLU 43 + 91 THR 41 ARG 80 + 92 THR 41 LEU 220 + 93 THR 41 LEU 221 + 94 ALA 42 PRO 79 + 95 ALA 42 ARG 80 + 96 GLU 43 ASN 45 + 97 GLU 43 ALA 78 + 98 GLU 43 PRO 79 + 99 GLU 43 ARG 80 +100 ASP 44 GLN 46 +101 ASP 44 PRO 77 +102 ASP 44 ALA 78 +103 ASP 44 PRO 79 +104 ASN 45 SER 47 +105 GLN 46 ALA 48 +106 SER 47 ASP 73 +107 SER 47 GLY 74 +108 SER 47 ILE 75 +109 ALA 48 ASN 71 +110 ALA 48 LEU 72 +111 ALA 48 ASP 73 +112 VAL 49 PHE 70 +113 VAL 49 ASN 71 +114 VAL 49 LEU 72 +115 VAL 49 LEU 222 +116 VAL 49 THR 223 +117 SER 50 GLN 69 +118 SER 50 PHE 70 +119 SER 50 ASN 71 +120 ILE 51 GLY 68 +121 ILE 51 GLN 69 +122 HIS 52 SER 66 +123 HIS 52 LEU 67 +124 HIS 52 GLY 68 +125 HIS 52 GLN 69 +126 VAL 53 LYS 65 +127 VAL 53 SER 66 +128 VAL 53 LEU 67 +129 LEU 54 ASN 64 +130 LEU 54 LYS 65 +131 LEU 54 SER 66 +132 GLN 55 ASN 64 +133 ARG 58 ARG 60 +134 LYS 59 ALA 61 +135 ARG 60 ALA 62 +136 ARG 60 ASP 63 +137 ALA 61 ASP 63 +138 ALA 62 ASN 64 +139 LYS 65 LEU 67 +140 SER 66 GLY 68 +141 LEU 72 GLY 74 +142 ILE 75 PRO 77 +143 ALA 78 ARG 80 +144 PRO 79 GLY 81 +145 ARG 80 MET 82 +146 GLY 81 PRO 83 +147 PRO 83 ILE 85 +148 GLN 84 LYS 102 +149 ILE 85 ALA 101 +150 ILE 85 LYS 102 +151 GLU 86 SER 100 +152 GLU 86 ALA 101 +153 THR 88 ASP 90 +154 THR 88 VAL 99 +155 PHE 89 LEU 97 +156 PHE 89 HIS 98 +157 ASP 90 ILE 96 +158 ASP 90 LEU 97 +159 ASP 90 HIS 98 +160 ILE 91 ALA 93 +161 ILE 91 ASP 94 +162 ILE 91 GLY 95 +163 ILE 91 ILE 96 +164 ILE 91 LEU 97 +165 ASP 92 ASP 94 +166 ASP 92 GLY 95 +167 ALA 93 GLY 95 +168 GLY 95 LYS 115 +169 ILE 96 THR 113 +170 ILE 96 ILE 114 +171 ILE 96 LYS 115 +172 LEU 97 ILE 112 +173 LEU 97 THR 113 +174 HIS 98 LYS 111 +175 HIS 98 ILE 112 +176 HIS 98 THR 113 +177 VAL 99 GLN 110 +178 VAL 99 LYS 111 +179 VAL 99 ILE 112 +180 SER 100 GLU 109 +181 SER 100 GLN 110 +182 ALA 101 LYS 108 +183 ALA 101 GLU 109 +184 LYS 102 LYS 104 +185 LYS 102 ASN 105 +186 LYS 102 SER 106 +187 LYS 102 GLY 107 +188 LYS 102 LYS 108 +189 ASP 103 ASN 105 +190 ASP 103 SER 106 +191 ASP 103 GLY 107 +192 LYS 104 SER 106 +193 ASN 105 GLY 107 +194 SER 106 LYS 108 +195 ILE 114 ALA 116 +196 ILE 114 SER 117 +197 LYS 115 SER 117 +198 ALA 116 SER 118 +199 GLY 119 ASN 121 +200 LEU 120 GLU 122 +201 LEU 120 ASP 123 +202 LEU 120 GLU 124 +203 ASN 121 ASP 123 +204 ASN 121 GLU 124 +205 GLU 122 GLU 124 +206 GLU 122 ILE 125 +207 ASP 123 ILE 125 +208 ASP 123 GLN 126 +209 GLU 124 GLN 126 +210 GLU 124 LYS 127 +211 ILE 125 LYS 127 +212 ILE 125 MET 128 +213 ILE 125 VAL 129 +214 GLN 126 MET 128 +215 GLN 126 VAL 129 +216 GLN 126 ARG 130 +217 LYS 127 VAL 129 +218 LYS 127 ARG 130 +219 LYS 127 ASP 131 +220 MET 128 ARG 130 +221 MET 128 ASP 131 +222 VAL 129 ASP 131 +223 VAL 129 ALA 132 +224 ARG 130 ALA 132 +225 ARG 130 GLU 133 +226 ASP 131 GLU 133 +227 ASP 131 ALA 134 +228 ASP 131 ASN 135 +229 ALA 132 ALA 134 +230 ALA 132 ASN 135 +231 GLU 133 ASN 135 +232 GLU 133 ALA 136 +233 ALA 134 ALA 136 +234 ASN 135 GLU 137 +235 ASN 135 ALA 138 +236 ALA 136 ALA 138 +237 ALA 136 ASP 139 +238 ALA 136 ARG 140 +239 GLU 137 ASP 139 +240 GLU 137 ARG 140 +241 GLU 137 LYS 141 +242 ALA 138 ARG 140 +243 ALA 138 LYS 141 +244 ASP 139 LYS 141 +245 ASP 139 PHE 142 +246 ARG 140 PHE 142 +247 ARG 140 GLU 143 +248 LYS 141 GLU 143 +249 LYS 141 GLU 144 +250 PHE 142 GLU 144 +251 PHE 142 LEU 145 +252 PHE 142 VAL 146 +253 GLU 143 LEU 145 +254 GLU 143 VAL 146 +255 GLU 143 GLN 147 +256 GLU 144 VAL 146 +257 GLU 144 GLN 147 +258 LEU 145 GLN 147 +259 LEU 145 THR 148 +260 VAL 146 THR 148 +261 VAL 146 ARG 149 +262 VAL 146 ASN 150 +263 GLN 147 ARG 149 +264 GLN 147 ASN 150 +265 THR 148 ASN 150 +266 THR 148 GLN 151 +267 ARG 149 GLN 151 +268 ARG 149 GLY 152 +269 ARG 149 ASP 153 +270 ASN 150 GLY 152 +271 ASN 150 ASP 153 +272 GLN 151 ASP 153 +273 GLN 151 HIS 154 +274 GLY 152 HIS 154 +275 GLY 152 LEU 155 +276 GLY 152 LEU 156 +277 ASP 153 LEU 155 +278 ASP 153 LEU 156 +279 ASP 153 HIS 157 +280 HIS 154 LEU 156 +281 HIS 154 HIS 157 +282 HIS 154 SER 158 +283 LEU 155 HIS 157 +284 LEU 155 SER 158 +285 LEU 155 THR 159 +286 LEU 156 SER 158 +287 LEU 156 THR 159 +288 HIS 157 THR 159 +289 HIS 157 ARG 160 +290 SER 158 ARG 160 +291 SER 158 LYS 161 +292 SER 158 GLN 162 +293 THR 159 LYS 161 +294 THR 159 GLN 162 +295 ARG 160 GLN 162 +296 ARG 160 VAL 163 +297 LYS 161 VAL 163 +298 LYS 161 GLU 164 +299 GLN 162 GLU 164 +300 GLN 162 GLU 165 +301 VAL 163 GLU 165 +302 VAL 163 ALA 166 +303 GLU 164 ALA 166 +304 GLU 164 GLY 167 +305 GLU 165 GLY 167 +306 ALA 166 ASP 168 +307 ALA 166 LYS 169 +308 GLY 167 LYS 169 +309 ASP 168 LEU 170 +310 LEU 170 ALA 172 +311 LEU 170 ASP 173 +312 LEU 170 ASP 174 +313 PRO 171 ASP 173 +314 PRO 171 ASP 174 +315 PRO 171 LYS 175 +316 ALA 172 ASP 174 +317 ALA 172 LYS 175 +318 ASP 173 LYS 175 +319 ASP 173 THR 176 +320 ASP 174 THR 176 +321 ASP 174 ALA 177 +322 LYS 175 ALA 177 +323 LYS 175 ILE 178 +324 LYS 175 GLU 179 +325 THR 176 ILE 178 +326 THR 176 GLU 179 +327 THR 176 SER 180 +328 ALA 177 GLU 179 +329 ALA 177 SER 180 +330 ALA 177 ALA 181 +331 ILE 178 SER 180 +332 ILE 178 ALA 181 +333 ILE 178 LEU 182 +334 GLU 179 ALA 181 +335 GLU 179 LEU 182 +336 SER 180 LEU 182 +337 SER 180 THR 183 +338 ALA 181 THR 183 +339 ALA 181 ALA 184 +340 ALA 181 LEU 185 +341 LEU 182 ALA 184 +342 LEU 182 LEU 185 +343 THR 183 LEU 185 +344 THR 183 GLU 186 +345 ALA 184 GLU 186 +346 ALA 184 THR 187 +347 LEU 185 THR 187 +348 LEU 185 ALA 188 +349 GLU 186 ALA 188 +350 GLU 186 LEU 189 +351 THR 187 LEU 189 +352 THR 187 LYS 190 +353 ALA 188 LYS 190 +354 LEU 189 GLY 191 +355 GLY 191 ASP 193 +356 GLU 192 LYS 194 +357 ASP 193 ALA 195 +358 ASP 193 ALA 196 +359 LYS 194 ALA 196 +360 LYS 194 ILE 197 +361 LYS 194 GLU 198 +362 ALA 195 ILE 197 +363 ALA 195 GLU 198 +364 ALA 196 GLU 198 +365 ALA 196 ALA 199 +366 ILE 197 ALA 199 +367 ILE 197 LYS 200 +368 GLU 198 LYS 200 +369 GLU 198 MET 201 +370 ALA 199 MET 201 +371 ALA 199 GLN 202 +372 ALA 199 GLU 203 +373 LYS 200 GLN 202 +374 LYS 200 GLU 203 +375 LYS 200 LEU 204 +376 MET 201 GLU 203 +377 MET 201 LEU 204 +378 GLN 202 LEU 204 +379 GLN 202 ALA 205 +380 GLN 202 GLN 206 +381 GLU 203 ALA 205 +382 GLU 203 GLN 206 +383 LEU 204 GLN 206 +384 LEU 204 VAL 207 +385 ALA 205 VAL 207 +386 ALA 205 SER 208 +387 GLN 206 SER 208 +388 VAL 207 GLN 209 +389 SER 208 LYS 210 +390 SER 208 LEU 211 +391 GLN 209 LEU 211 +392 GLN 209 MET 212 +393 LYS 210 MET 212 +394 LYS 210 GLU 213 +395 LYS 210 ILE 214 +396 LEU 211 GLU 213 +397 LEU 211 ILE 214 +398 LEU 211 ALA 215 +399 MET 212 ILE 214 +400 MET 212 ALA 215 +401 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +PHE 89 ASP 90 ILE 91 ASP 92 +LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -229.997956034898 + VDW energy between peptide-group centers: -175.717244820411 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.65598 + 2 VAL 7 ASN 28 -0.59033 + 3 VAL 7 THR 29 -0.66931 + 4 THR 8 LYS 27 -0.31876 + 5 PRO 9 LYS 27 -0.38793 + 6 LEU 10 ALA 26 -0.50057 + 7 LEU 10 GLN 55 -0.70070 + 8 LEU 10 GLY 56 -0.50569 + 9 SER 11 ILE 25 -0.66405 + 10 SER 11 GLN 55 -1.69876 + 11 LEU 12 THR 23 -0.45865 + 12 LEU 12 LEU 24 -0.39066 + 13 LEU 12 LEU 54 -0.48125 + 14 GLY 13 THR 22 -0.34872 + 15 GLY 13 VAL 53 -0.50084 + 16 GLU 15 GLY 19 -0.48719 + 17 GLU 15 VAL 20 -0.97691 + 18 THR 16 GLY 18 -2.40982 + 19 GLY 19 ARG 60 -0.55243 + 20 VAL 20 LYS 59 -0.50271 + 21 VAL 20 ARG 60 -0.67981 + 22 ALA 26 ASN 28 -0.58265 + 23 PRO 32 ILE 91 -0.43861 + 24 THR 33 ASP 90 -0.53650 + 25 LYS 34 THR 88 -0.36936 + 26 LYS 34 PHE 89 -0.36513 + 27 HIS 35 THR 88 -0.46769 + 28 SER 36 VAL 87 -0.77652 + 29 PHE 39 ARG 219 -0.83366 + 30 THR 41 ARG 80 -0.31415 + 31 ALA 42 ARG 80 -0.48147 + 32 GLU 43 PRO 79 -1.53046 + 33 ASP 44 ALA 78 -0.31802 + 34 SER 47 ASP 73 -0.33611 + 35 SER 47 GLY 74 -0.49055 + 36 ALA 48 ASN 71 -0.30092 + 37 ALA 48 LEU 72 -0.91849 + 38 VAL 49 ASN 71 -0.49611 + 39 VAL 49 THR 223 -0.71522 + 40 SER 50 PHE 70 -0.52291 + 41 ILE 51 GLN 69 -0.60087 + 42 HIS 52 GLY 68 -0.82324 + 43 VAL 53 SER 66 -1.23956 + 44 LEU 54 ASN 64 -0.41047 + 45 LEU 54 LYS 65 -0.64237 + 46 ARG 60 ALA 62 -1.12157 + 47 ALA 61 ASP 63 -0.95448 + 48 PRO 79 GLY 81 -0.58751 + 49 ILE 85 ALA 101 -0.77419 + 50 ILE 85 LYS 102 -0.35505 + 51 GLU 86 ALA 101 -0.43366 + 52 PHE 89 HIS 98 -0.52799 + 53 ASP 90 LEU 97 -0.66953 + 54 ILE 91 GLY 95 -0.44004 + 55 ILE 91 ILE 96 -0.44036 + 56 ASP 92 ASP 94 -1.17201 + 57 ILE 96 ILE 114 -0.31961 + 58 LEU 97 THR 113 -0.52141 + 59 HIS 98 ILE 112 -0.53462 + 60 VAL 99 LYS 111 -0.60367 + 61 SER 100 GLU 109 -0.46948 + 62 SER 100 GLN 110 -0.59595 + 63 ALA 101 GLU 109 -0.40550 + 64 LYS 102 GLY 107 -1.06417 + 65 LYS 102 LYS 108 -0.35586 + 66 ASP 103 ASN 105 -0.60612 + 67 LYS 115 SER 117 -1.02359 + 68 LEU 120 GLU 124 -0.50701 + 69 ASN 121 ASP 123 -1.53076 + 70 ASN 121 GLU 124 -1.26781 + 71 GLU 122 GLU 124 -3.28523 + 72 GLU 122 ILE 125 -0.39651 + 73 GLU 124 GLN 126 -0.74705 + 74 GLU 124 LYS 127 -0.46503 + 75 ILE 125 LYS 127 -2.08381 + 76 ILE 125 MET 128 -0.48358 + 77 GLN 126 MET 128 -2.33214 + 78 GLN 126 VAL 129 -1.36499 + 79 LYS 127 VAL 129 -1.46521 + 80 LYS 127 ARG 130 -0.65361 + 81 MET 128 ARG 130 -0.91869 + 82 MET 128 ASP 131 -0.49391 + 83 VAL 129 ASP 131 -1.05270 + 84 ASP 131 GLU 133 -0.98151 + 85 ASP 131 ALA 134 -0.40230 + 86 ALA 132 ALA 134 -0.99262 + 87 ALA 132 ASN 135 -0.96275 + 88 GLU 133 ASN 135 -3.69142 + 89 ASN 135 GLU 137 -0.84046 + 90 ASN 135 ALA 138 -0.37145 + 91 ALA 136 ALA 138 -1.21200 + 92 ALA 136 ASP 139 -0.74010 + 93 GLU 137 ASP 139 -4.25873 + 94 GLU 137 ARG 140 -1.24449 + 95 ALA 138 ARG 140 -1.39366 + 96 ALA 138 LYS 141 -0.73436 + 97 ASP 139 LYS 141 -1.27670 + 98 LYS 141 GLU 143 -1.04967 + 99 LYS 141 GLU 144 -0.40451 +100 PHE 142 GLU 144 -0.95774 +101 PHE 142 LEU 145 -0.49377 +102 GLU 143 LEU 145 -2.96401 +103 GLU 143 VAL 146 -0.68697 +104 GLU 144 VAL 146 -0.68066 +105 GLU 144 GLN 147 -0.40665 +106 LEU 145 GLN 147 -1.33796 +107 GLN 147 ARG 149 -0.87604 +108 GLN 147 ASN 150 -0.46836 +109 THR 148 ASN 150 -1.22568 +110 THR 148 GLN 151 -0.44634 +111 ARG 149 GLN 151 -4.46112 +112 ARG 149 GLY 152 -0.97613 +113 ASN 150 GLY 152 -0.97400 +114 ASN 150 ASP 153 -0.30458 +115 GLN 151 ASP 153 -0.98126 +116 GLN 151 HIS 154 -0.45363 +117 GLY 152 HIS 154 -2.26961 +118 GLY 152 LEU 155 -0.72514 +119 ASP 153 LEU 155 -1.25584 +120 ASP 153 LEU 156 -0.49326 +121 HIS 154 LEU 156 -0.86642 +122 HIS 154 HIS 157 -0.43388 +123 LEU 155 HIS 157 -0.92083 +124 LEU 155 SER 158 -0.54619 +125 LEU 156 SER 158 -1.18405 +126 LEU 156 THR 159 -0.63141 +127 HIS 157 THR 159 -0.96803 +128 SER 158 LYS 161 -0.30621 +129 THR 159 LYS 161 -0.95808 +130 THR 159 GLN 162 -0.30734 +131 ARG 160 GLN 162 -0.51268 +132 LYS 161 VAL 163 -0.94239 +133 VAL 163 GLU 165 -0.70401 +134 VAL 163 ALA 166 -0.50197 +135 GLU 164 ALA 166 -3.80738 +136 ALA 166 ASP 168 -1.03949 +137 ALA 166 LYS 169 -0.49287 +138 GLY 167 LYS 169 -0.84204 +139 PRO 171 ASP 173 -1.29568 +140 PRO 171 ASP 174 -0.61081 +141 ALA 172 ASP 174 -1.26894 +142 ALA 172 LYS 175 -0.39271 +143 ASP 173 LYS 175 -0.80206 +144 ASP 174 THR 176 -0.91154 +145 LYS 175 ALA 177 -0.66140 +146 LYS 175 ILE 178 -0.34412 +147 THR 176 ILE 178 -0.96436 +148 THR 176 GLU 179 -0.47132 +149 ALA 177 GLU 179 -1.23672 +150 ALA 177 SER 180 -0.64296 +151 ILE 178 SER 180 -1.51813 +152 ILE 178 ALA 181 -0.64209 +153 GLU 179 ALA 181 -0.94461 +154 GLU 179 LEU 182 -0.38288 +155 SER 180 LEU 182 -1.06979 +156 SER 180 THR 183 -0.38877 +157 ALA 181 THR 183 -1.20292 +158 ALA 181 ALA 184 -0.50590 +159 LEU 182 ALA 184 -1.13909 +160 LEU 182 LEU 185 -0.49483 +161 THR 183 LEU 185 -1.19169 +162 THR 183 GLU 186 -0.43078 +163 ALA 184 GLU 186 -1.18282 +164 ALA 184 THR 187 -0.49057 +165 LEU 185 THR 187 -1.16059 +166 LEU 185 ALA 188 -0.42065 +167 GLU 186 ALA 188 -0.88245 +168 GLU 186 LEU 189 -0.34245 +169 THR 187 LEU 189 -1.27582 +170 ALA 188 LYS 190 -0.95814 +171 ASP 193 ALA 195 -1.06153 +172 ASP 193 ALA 196 -0.35221 +173 LYS 194 ALA 196 -0.86062 +174 LYS 194 ILE 197 -0.53109 +175 ALA 195 ILE 197 -1.55862 +176 ALA 195 GLU 198 -0.84674 +177 ALA 196 GLU 198 -1.47259 +178 ILE 197 ALA 199 -0.57100 +179 GLU 198 LYS 200 -0.77539 +180 GLU 198 MET 201 -0.40166 +181 ALA 199 MET 201 -1.57394 +182 ALA 199 GLN 202 -0.72253 +183 LYS 200 GLN 202 -2.77972 +184 LYS 200 GLU 203 -0.69712 +185 MET 201 GLU 203 -0.98643 +186 MET 201 LEU 204 -0.37051 +187 GLN 202 LEU 204 -1.05578 +188 GLN 202 ALA 205 -0.52294 +189 GLU 203 ALA 205 -1.20107 +190 GLU 203 GLN 206 -0.43479 +191 LEU 204 GLN 206 -1.22900 +192 LEU 204 VAL 207 -0.47314 +193 ALA 205 VAL 207 -0.74546 +194 SER 208 LYS 210 -0.83171 +195 SER 208 LEU 211 -0.30117 +196 GLN 209 LEU 211 -0.70558 +197 GLN 209 MET 212 -0.35435 +198 LYS 210 MET 212 -1.45065 +199 LYS 210 GLU 213 -0.55548 +200 LEU 211 GLU 213 -1.34962 +201 LEU 211 ILE 214 -0.67727 +202 MET 212 ILE 214 -1.19634 +203 MET 212 ALA 215 -0.46921 +204 GLU 213 ALA 215 -0.77106 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.65598 + 2 VAL 7 THR 29 -0.66931 + 3 PRO 9 LYS 27 -0.38793 + 4 LEU 10 ALA 26 -0.50057 + 5 LEU 10 GLY 56 -0.50569 + 6 SER 11 ILE 25 -0.66405 + 7 SER 11 GLN 55 -1.69876 + 8 LEU 12 THR 23 -0.45865 + 9 LEU 12 LEU 54 -0.48125 + 10 GLY 13 THR 22 -0.34872 + 11 GLY 13 VAL 53 -0.50084 + 12 GLU 15 VAL 20 -0.97691 + 13 THR 16 GLY 18 -2.40982 + 14 VAL 20 ARG 60 -0.67981 + 15 ALA 26 ASN 28 -0.58265 + 16 PRO 32 ILE 91 -0.43861 + 17 THR 33 ASP 90 -0.53650 + 18 LYS 34 PHE 89 -0.36513 + 19 HIS 35 THR 88 -0.46769 + 20 SER 36 VAL 87 -0.77652 + 21 PHE 39 ARG 219 -0.83366 + 22 ALA 42 ARG 80 -0.48147 + 23 GLU 43 PRO 79 -1.53046 + 24 ASP 44 ALA 78 -0.31802 + 25 SER 47 GLY 74 -0.49055 + 26 ALA 48 LEU 72 -0.91849 + 27 VAL 49 ASN 71 -0.49611 + 28 VAL 49 THR 223 -0.71522 + 29 SER 50 PHE 70 -0.52291 + 30 ILE 51 GLN 69 -0.60087 + 31 HIS 52 GLY 68 -0.82324 + 32 VAL 53 SER 66 -1.23956 + 33 LEU 54 LYS 65 -0.64237 + 34 ARG 60 ALA 62 -1.12157 + 35 ALA 61 ASP 63 -0.95448 + 36 PRO 79 GLY 81 -0.58751 + 37 ILE 85 ALA 101 -0.77419 + 38 PHE 89 HIS 98 -0.52799 + 39 ASP 90 LEU 97 -0.66953 + 40 ILE 91 ILE 96 -0.44036 + 41 ASP 92 ASP 94 -1.17201 + 42 ILE 96 ILE 114 -0.31961 + 43 LEU 97 THR 113 -0.52141 + 44 HIS 98 ILE 112 -0.53462 + 45 VAL 99 LYS 111 -0.60367 + 46 SER 100 GLN 110 -0.59595 + 47 ALA 101 GLU 109 -0.40550 + 48 LYS 102 GLY 107 -1.06417 + 49 ASP 103 ASN 105 -0.60612 + 50 LYS 115 SER 117 -1.02359 + 51 LEU 120 GLU 124 -0.50701 + 52 ASN 121 ASP 123 -1.53076 + 53 ASN 121 GLU 124 -1.26781 + 54 GLU 122 GLU 124 -3.28523 + 55 GLU 122 ILE 125 -0.39651 + 56 GLU 124 GLN 126 -0.74705 + 57 GLU 124 LYS 127 -0.46503 + 58 ILE 125 LYS 127 -2.08381 + 59 ILE 125 MET 128 -0.48358 + 60 GLN 126 MET 128 -2.33214 + 61 GLN 126 VAL 129 -1.36499 + 62 LYS 127 VAL 129 -1.46521 + 63 LYS 127 ARG 130 -0.65361 + 64 MET 128 ARG 130 -0.91869 + 65 MET 128 ASP 131 -0.49391 + 66 VAL 129 ASP 131 -1.05270 + 67 ASP 131 GLU 133 -0.98151 + 68 ASP 131 ALA 134 -0.40230 + 69 ALA 132 ALA 134 -0.99262 + 70 ALA 132 ASN 135 -0.96275 + 71 GLU 133 ASN 135 -3.69142 + 72 ASN 135 GLU 137 -0.84046 + 73 ASN 135 ALA 138 -0.37145 + 74 ALA 136 ALA 138 -1.21200 + 75 ALA 136 ASP 139 -0.74010 + 76 GLU 137 ASP 139 -4.25873 + 77 GLU 137 ARG 140 -1.24449 + 78 ALA 138 ARG 140 -1.39366 + 79 ALA 138 LYS 141 -0.73436 + 80 ASP 139 LYS 141 -1.27670 + 81 LYS 141 GLU 143 -1.04967 + 82 LYS 141 GLU 144 -0.40451 + 83 PHE 142 GLU 144 -0.95774 + 84 PHE 142 LEU 145 -0.49377 + 85 GLU 143 LEU 145 -2.96401 + 86 GLU 143 VAL 146 -0.68697 + 87 GLU 144 VAL 146 -0.68066 + 88 GLU 144 GLN 147 -0.40665 + 89 LEU 145 GLN 147 -1.33796 + 90 GLN 147 ARG 149 -0.87604 + 91 GLN 147 ASN 150 -0.46836 + 92 THR 148 ASN 150 -1.22568 + 93 THR 148 GLN 151 -0.44634 + 94 ARG 149 GLN 151 -4.46112 + 95 ARG 149 GLY 152 -0.97613 + 96 ASN 150 GLY 152 -0.97400 + 97 ASN 150 ASP 153 -0.30458 + 98 GLN 151 ASP 153 -0.98126 + 99 GLN 151 HIS 154 -0.45363 +100 GLY 152 HIS 154 -2.26961 +101 GLY 152 LEU 155 -0.72514 +102 ASP 153 LEU 155 -1.25584 +103 ASP 153 LEU 156 -0.49326 +104 HIS 154 LEU 156 -0.86642 +105 HIS 154 HIS 157 -0.43388 +106 LEU 155 HIS 157 -0.92083 +107 LEU 155 SER 158 -0.54619 +108 LEU 156 SER 158 -1.18405 +109 LEU 156 THR 159 -0.63141 +110 HIS 157 THR 159 -0.96803 +111 SER 158 LYS 161 -0.30621 +112 THR 159 LYS 161 -0.95808 +113 THR 159 GLN 162 -0.30734 +114 ARG 160 GLN 162 -0.51268 +115 LYS 161 VAL 163 -0.94239 +116 VAL 163 GLU 165 -0.70401 +117 VAL 163 ALA 166 -0.50197 +118 GLU 164 ALA 166 -3.80738 +119 ALA 166 ASP 168 -1.03949 +120 ALA 166 LYS 169 -0.49287 +121 GLY 167 LYS 169 -0.84204 +122 PRO 171 ASP 173 -1.29568 +123 PRO 171 ASP 174 -0.61081 +124 ALA 172 ASP 174 -1.26894 +125 ALA 172 LYS 175 -0.39271 +126 ASP 173 LYS 175 -0.80206 +127 ASP 174 THR 176 -0.91154 +128 LYS 175 ALA 177 -0.66140 +129 LYS 175 ILE 178 -0.34412 +130 THR 176 ILE 178 -0.96436 +131 THR 176 GLU 179 -0.47132 +132 ALA 177 GLU 179 -1.23672 +133 ALA 177 SER 180 -0.64296 +134 ILE 178 SER 180 -1.51813 +135 ILE 178 ALA 181 -0.64209 +136 GLU 179 ALA 181 -0.94461 +137 GLU 179 LEU 182 -0.38288 +138 SER 180 LEU 182 -1.06979 +139 SER 180 THR 183 -0.38877 +140 ALA 181 THR 183 -1.20292 +141 ALA 181 ALA 184 -0.50590 +142 LEU 182 ALA 184 -1.13909 +143 LEU 182 LEU 185 -0.49483 +144 THR 183 LEU 185 -1.19169 +145 THR 183 GLU 186 -0.43078 +146 ALA 184 GLU 186 -1.18282 +147 ALA 184 THR 187 -0.49057 +148 LEU 185 THR 187 -1.16059 +149 LEU 185 ALA 188 -0.42065 +150 GLU 186 ALA 188 -0.88245 +151 GLU 186 LEU 189 -0.34245 +152 THR 187 LEU 189 -1.27582 +153 ALA 188 LYS 190 -0.95814 +154 ASP 193 ALA 195 -1.06153 +155 ASP 193 ALA 196 -0.35221 +156 LYS 194 ALA 196 -0.86062 +157 LYS 194 ILE 197 -0.53109 +158 ALA 195 ILE 197 -1.55862 +159 ALA 195 GLU 198 -0.84674 +160 ALA 196 GLU 198 -1.47259 +161 ILE 197 ALA 199 -0.57100 +162 GLU 198 LYS 200 -0.77539 +163 GLU 198 MET 201 -0.40166 +164 ALA 199 MET 201 -1.57394 +165 ALA 199 GLN 202 -0.72253 +166 LYS 200 GLN 202 -2.77972 +167 LYS 200 GLU 203 -0.69712 +168 MET 201 GLU 203 -0.98643 +169 MET 201 LEU 204 -0.37051 +170 GLN 202 LEU 204 -1.05578 +171 GLN 202 ALA 205 -0.52294 +172 GLU 203 ALA 205 -1.20107 +173 GLU 203 GLN 206 -0.43479 +174 LEU 204 GLN 206 -1.22900 +175 LEU 204 VAL 207 -0.47314 +176 ALA 205 VAL 207 -0.74546 +177 SER 208 LYS 210 -0.83171 +178 SER 208 LEU 211 -0.30117 +179 GLN 209 LEU 211 -0.70558 +180 GLN 209 MET 212 -0.35435 +181 LYS 210 MET 212 -1.45065 +182 LYS 210 GLU 213 -0.55548 +183 LEU 211 GLU 213 -1.34962 +184 LEU 211 ILE 214 -0.67727 +185 MET 212 ILE 214 -1.19634 +186 MET 212 ALA 215 -0.46921 +187 GLU 213 ALA 215 -0.77106 +Helix 1 123 131 +Helix 2 135 142 +Helix 3 149 159 +Helix 4 174 190 +Helix 5 193 199 +Helix 6 200 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 88 91 98 95 +antiparallel beta 7 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 42 45 81 78 + beta 48 53 73 68 + beta 89 92 99 96 + beta 96 102 115 109 + helix 124 132 + helix 136 143 + helix 150 160 + helix 175 191 + helix 194 200 + helix 201 209 + helix 210 216 + roznica 0.542043730271528 1 + roznica 0.537582385873044 1 + roznica 0.533100703821450 1 + roznica 0.528612650709907 1 + roznica 0.524130896022629 1 + roznica 0.519666800729426 1 + roznica 0.515230429501403 1 + roznica 0.510830582174748 1 + roznica 0.506474842346647 1 + roznica 0.502169640081060 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 MET 17 + 43 GLU 15 GLY 18 + 44 GLU 15 GLY 19 + 45 GLU 15 VAL 20 + 46 GLU 15 MET 21 + 47 GLU 15 LEU 221 + 48 THR 16 GLY 18 + 49 THR 16 GLY 19 + 50 THR 16 LEU 220 + 51 THR 16 LEU 221 + 52 MET 17 GLY 19 + 53 MET 17 LEU 221 + 54 GLY 19 LYS 59 + 55 GLY 19 ARG 60 + 56 GLY 19 ALA 61 + 57 VAL 20 LYS 59 + 58 VAL 20 ARG 60 + 59 VAL 20 ALA 61 + 60 THR 23 ILE 25 + 61 ALA 26 ASN 28 + 62 LYS 27 THR 29 + 63 THR 30 PRO 32 + 64 ILE 31 ILE 91 + 65 ILE 31 ASP 92 + 66 PRO 32 ASP 90 + 67 PRO 32 ILE 91 + 68 PRO 32 ASP 92 + 69 THR 33 PHE 89 + 70 THR 33 ASP 90 + 71 LYS 34 THR 88 + 72 LYS 34 PHE 89 + 73 HIS 35 VAL 87 + 74 HIS 35 THR 88 + 75 SER 36 GLU 86 + 76 SER 36 VAL 87 + 77 GLN 37 GLU 86 + 78 VAL 38 ASN 218 + 79 VAL 38 ARG 219 + 80 PHE 39 PRO 83 + 81 PHE 39 GLN 84 + 82 PHE 39 ASN 218 + 83 PHE 39 ARG 219 + 84 PHE 39 LEU 220 + 85 SER 40 ALA 42 + 86 SER 40 ARG 80 + 87 SER 40 GLY 81 + 88 SER 40 MET 82 + 89 SER 40 PRO 83 + 90 SER 40 ARG 219 + 91 SER 40 LEU 220 + 92 THR 41 GLU 43 + 93 THR 41 ARG 80 + 94 THR 41 LEU 220 + 95 THR 41 LEU 221 + 96 ALA 42 PRO 79 + 97 ALA 42 ARG 80 + 98 GLU 43 ASN 45 + 99 GLU 43 ALA 78 +100 GLU 43 PRO 79 +101 GLU 43 ARG 80 +102 ASP 44 GLN 46 +103 ASP 44 PRO 77 +104 ASP 44 ALA 78 +105 ASP 44 PRO 79 +106 ASN 45 SER 47 +107 SER 47 ASP 73 +108 SER 47 GLY 74 +109 SER 47 ILE 75 +110 ALA 48 ASN 71 +111 ALA 48 LEU 72 +112 ALA 48 ASP 73 +113 VAL 49 PHE 70 +114 VAL 49 ASN 71 +115 VAL 49 LEU 72 +116 VAL 49 LEU 222 +117 VAL 49 THR 223 +118 SER 50 GLN 69 +119 SER 50 PHE 70 +120 ILE 51 GLY 68 +121 ILE 51 GLN 69 +122 HIS 52 SER 66 +123 HIS 52 LEU 67 +124 HIS 52 GLY 68 +125 HIS 52 GLN 69 +126 VAL 53 LYS 65 +127 VAL 53 SER 66 +128 VAL 53 LEU 67 +129 LEU 54 ASN 64 +130 LEU 54 LYS 65 +131 LEU 54 SER 66 +132 GLN 55 ASN 64 +133 ARG 58 ARG 60 +134 LYS 59 ALA 61 +135 ARG 60 ALA 62 +136 ARG 60 ASP 63 +137 ALA 61 ASP 63 +138 ALA 62 ASN 64 +139 LYS 65 LEU 67 +140 SER 66 GLY 68 +141 LEU 72 GLY 74 +142 ILE 75 PRO 77 +143 ALA 78 ARG 80 +144 PRO 79 GLY 81 +145 ARG 80 MET 82 +146 GLY 81 PRO 83 +147 PRO 83 ILE 85 +148 GLN 84 LYS 102 +149 ILE 85 ALA 101 +150 ILE 85 LYS 102 +151 GLU 86 SER 100 +152 GLU 86 ALA 101 +153 THR 88 ASP 90 +154 THR 88 HIS 98 +155 THR 88 VAL 99 +156 PHE 89 LEU 97 +157 PHE 89 HIS 98 +158 ASP 90 ILE 96 +159 ASP 90 LEU 97 +160 ASP 90 HIS 98 +161 ILE 91 ALA 93 +162 ILE 91 ASP 94 +163 ILE 91 GLY 95 +164 ILE 91 ILE 96 +165 ILE 91 LEU 97 +166 ASP 92 ASP 94 +167 ASP 92 GLY 95 +168 ALA 93 GLY 95 +169 GLY 95 LYS 115 +170 ILE 96 THR 113 +171 ILE 96 ILE 114 +172 ILE 96 LYS 115 +173 LEU 97 ILE 112 +174 LEU 97 THR 113 +175 HIS 98 LYS 111 +176 HIS 98 ILE 112 +177 HIS 98 THR 113 +178 VAL 99 GLN 110 +179 VAL 99 LYS 111 +180 SER 100 GLU 109 +181 SER 100 GLN 110 +182 ALA 101 LYS 108 +183 ALA 101 GLU 109 +184 LYS 102 LYS 104 +185 LYS 102 ASN 105 +186 LYS 102 SER 106 +187 LYS 102 GLY 107 +188 LYS 102 LYS 108 +189 ASP 103 ASN 105 +190 ASP 103 SER 106 +191 LYS 104 SER 106 +192 ASN 105 GLY 107 +193 SER 106 LYS 108 +194 ILE 114 ALA 116 +195 ILE 114 SER 117 +196 LYS 115 SER 117 +197 ALA 116 SER 118 +198 GLY 119 ASN 121 +199 LEU 120 GLU 122 +200 LEU 120 ASP 123 +201 LEU 120 GLU 124 +202 ASN 121 ASP 123 +203 ASN 121 GLU 124 +204 GLU 122 GLU 124 +205 GLU 122 ILE 125 +206 ASP 123 ILE 125 +207 ASP 123 GLN 126 +208 GLU 124 GLN 126 +209 GLU 124 LYS 127 +210 ILE 125 LYS 127 +211 ILE 125 MET 128 +212 ILE 125 VAL 129 +213 GLN 126 MET 128 +214 GLN 126 VAL 129 +215 GLN 126 ARG 130 +216 LYS 127 VAL 129 +217 LYS 127 ARG 130 +218 LYS 127 ASP 131 +219 MET 128 ARG 130 +220 MET 128 ASP 131 +221 VAL 129 ASP 131 +222 VAL 129 ALA 132 +223 ARG 130 ALA 132 +224 ARG 130 GLU 133 +225 ASP 131 GLU 133 +226 ASP 131 ALA 134 +227 ASP 131 ASN 135 +228 ALA 132 ALA 134 +229 ALA 132 ASN 135 +230 GLU 133 ASN 135 +231 GLU 133 ALA 136 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 ALA 136 ARG 140 +238 GLU 137 ASP 139 +239 GLU 137 ARG 140 +240 GLU 137 LYS 141 +241 ALA 138 ARG 140 +242 ALA 138 LYS 141 +243 ASP 139 LYS 141 +244 ASP 139 PHE 142 +245 ARG 140 PHE 142 +246 ARG 140 GLU 143 +247 LYS 141 GLU 143 +248 LYS 141 GLU 144 +249 PHE 142 GLU 144 +250 PHE 142 LEU 145 +251 GLU 143 LEU 145 +252 GLU 143 VAL 146 +253 GLU 143 GLN 147 +254 GLU 144 VAL 146 +255 GLU 144 GLN 147 +256 LEU 145 GLN 147 +257 LEU 145 THR 148 +258 VAL 146 THR 148 +259 VAL 146 ARG 149 +260 VAL 146 ASN 150 +261 GLN 147 ARG 149 +262 GLN 147 ASN 150 +263 THR 148 ASN 150 +264 THR 148 GLN 151 +265 ARG 149 GLN 151 +266 ARG 149 GLY 152 +267 ARG 149 ASP 153 +268 ASN 150 GLY 152 +269 ASN 150 ASP 153 +270 GLN 151 ASP 153 +271 GLN 151 HIS 154 +272 GLY 152 HIS 154 +273 GLY 152 LEU 155 +274 GLY 152 LEU 156 +275 ASP 153 LEU 155 +276 ASP 153 LEU 156 +277 ASP 153 HIS 157 +278 HIS 154 LEU 156 +279 HIS 154 HIS 157 +280 HIS 154 SER 158 +281 LEU 155 HIS 157 +282 LEU 155 SER 158 +283 LEU 155 THR 159 +284 LEU 156 SER 158 +285 LEU 156 THR 159 +286 HIS 157 THR 159 +287 HIS 157 ARG 160 +288 SER 158 ARG 160 +289 SER 158 LYS 161 +290 SER 158 GLN 162 +291 THR 159 LYS 161 +292 THR 159 GLN 162 +293 ARG 160 GLN 162 +294 ARG 160 VAL 163 +295 LYS 161 VAL 163 +296 LYS 161 GLU 164 +297 GLN 162 GLU 164 +298 GLN 162 GLU 165 +299 VAL 163 GLU 165 +300 VAL 163 ALA 166 +301 GLU 164 ALA 166 +302 GLU 164 GLY 167 +303 GLU 165 GLY 167 +304 ALA 166 ASP 168 +305 ALA 166 LYS 169 +306 GLY 167 LYS 169 +307 ASP 168 LEU 170 +308 LEU 170 ALA 172 +309 LEU 170 ASP 173 +310 LEU 170 ASP 174 +311 PRO 171 ASP 173 +312 PRO 171 ASP 174 +313 PRO 171 LYS 175 +314 ALA 172 ASP 174 +315 ALA 172 LYS 175 +316 ASP 173 LYS 175 +317 ASP 173 THR 176 +318 ASP 174 THR 176 +319 ASP 174 ALA 177 +320 LYS 175 ALA 177 +321 LYS 175 ILE 178 +322 LYS 175 GLU 179 +323 THR 176 ILE 178 +324 THR 176 GLU 179 +325 THR 176 SER 180 +326 ALA 177 GLU 179 +327 ALA 177 SER 180 +328 ALA 177 ALA 181 +329 ILE 178 SER 180 +330 ILE 178 ALA 181 +331 ILE 178 LEU 182 +332 GLU 179 ALA 181 +333 GLU 179 LEU 182 +334 SER 180 LEU 182 +335 SER 180 THR 183 +336 ALA 181 THR 183 +337 ALA 181 ALA 184 +338 ALA 181 LEU 185 +339 LEU 182 ALA 184 +340 LEU 182 LEU 185 +341 THR 183 LEU 185 +342 THR 183 GLU 186 +343 ALA 184 GLU 186 +344 ALA 184 THR 187 +345 LEU 185 THR 187 +346 LEU 185 ALA 188 +347 GLU 186 ALA 188 +348 GLU 186 LEU 189 +349 THR 187 LEU 189 +350 THR 187 LYS 190 +351 ALA 188 LYS 190 +352 LEU 189 GLY 191 +353 GLY 191 ASP 193 +354 GLU 192 LYS 194 +355 ASP 193 ALA 195 +356 ASP 193 ALA 196 +357 LYS 194 ALA 196 +358 LYS 194 ILE 197 +359 LYS 194 GLU 198 +360 ALA 195 ILE 197 +361 ALA 195 GLU 198 +362 ALA 196 GLU 198 +363 ALA 196 ALA 199 +364 ILE 197 ALA 199 +365 ILE 197 LYS 200 +366 GLU 198 LYS 200 +367 GLU 198 MET 201 +368 ALA 199 MET 201 +369 ALA 199 GLN 202 +370 ALA 199 GLU 203 +371 LYS 200 GLN 202 +372 LYS 200 GLU 203 +373 LYS 200 LEU 204 +374 MET 201 GLU 203 +375 MET 201 LEU 204 +376 MET 201 ALA 205 +377 GLN 202 LEU 204 +378 GLN 202 ALA 205 +379 GLN 202 GLN 206 +380 GLU 203 ALA 205 +381 GLU 203 GLN 206 +382 LEU 204 GLN 206 +383 LEU 204 VAL 207 +384 ALA 205 VAL 207 +385 ALA 205 SER 208 +386 GLN 206 SER 208 +387 VAL 207 GLN 209 +388 SER 208 LYS 210 +389 SER 208 LEU 211 +390 GLN 209 LEU 211 +391 GLN 209 MET 212 +392 LYS 210 MET 212 +393 LYS 210 GLU 213 +394 LYS 210 ILE 214 +395 LEU 211 GLU 213 +396 LEU 211 ILE 214 +397 LEU 211 ALA 215 +398 MET 212 ILE 214 +399 MET 212 ALA 215 +400 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -224.234358000187 + VDW energy between peptide-group centers: -273.404969675282 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.65784 + 2 VAL 7 ASN 28 -0.59776 + 3 VAL 7 THR 29 -0.66948 + 4 THR 8 LYS 27 -0.32524 + 5 PRO 9 LYS 27 -0.39373 + 6 LEU 10 ALA 26 -0.49551 + 7 LEU 10 GLN 55 -0.68667 + 8 LEU 10 GLY 56 -0.47637 + 9 SER 11 ILE 25 -0.66487 + 10 SER 11 GLN 55 -1.61439 + 11 LEU 12 THR 23 -0.46309 + 12 LEU 12 LEU 24 -0.40527 + 13 LEU 12 LEU 54 -0.46856 + 14 GLY 13 THR 22 -0.32828 + 15 GLY 13 VAL 53 -0.52138 + 16 GLU 15 GLY 19 -0.56861 + 17 GLU 15 VAL 20 -0.92614 + 18 THR 16 GLY 18 -2.10027 + 19 GLY 19 ARG 60 -0.57111 + 20 VAL 20 LYS 59 -0.49842 + 21 VAL 20 ARG 60 -0.69024 + 22 ALA 26 ASN 28 -0.58378 + 23 PRO 32 ILE 91 -0.45171 + 24 THR 33 ASP 90 -0.53333 + 25 LYS 34 THR 88 -0.36200 + 26 LYS 34 PHE 89 -0.37762 + 27 HIS 35 THR 88 -0.47756 + 28 SER 36 VAL 87 -0.74921 + 29 PHE 39 ARG 219 -0.85305 + 30 THR 41 ARG 80 -0.31964 + 31 ALA 42 ARG 80 -0.42528 + 32 GLU 43 ASN 45 -0.52634 + 33 GLU 43 PRO 79 -1.26949 + 34 ASP 44 ALA 78 -0.31945 + 35 SER 47 ASP 73 -0.33843 + 36 SER 47 GLY 74 -0.46763 + 37 ALA 48 ASN 71 -0.30979 + 38 ALA 48 LEU 72 -0.78942 + 39 VAL 49 ASN 71 -0.46824 + 40 VAL 49 THR 223 -0.70920 + 41 SER 50 PHE 70 -0.53326 + 42 ILE 51 GLN 69 -0.61165 + 43 HIS 52 GLY 68 -0.80805 + 44 VAL 53 SER 66 -1.23599 + 45 LEU 54 ASN 64 -0.41392 + 46 LEU 54 LYS 65 -0.63793 + 47 ARG 60 ALA 62 -1.10303 + 48 ALA 61 ASP 63 -0.94479 + 49 PRO 79 GLY 81 -0.58535 + 50 ILE 85 ALA 101 -0.67352 + 51 ILE 85 LYS 102 -0.33915 + 52 GLU 86 ALA 101 -0.43888 + 53 PHE 89 HIS 98 -0.52432 + 54 ASP 90 LEU 97 -0.67688 + 55 ILE 91 GLY 95 -0.43346 + 56 ILE 91 ILE 96 -0.44192 + 57 ASP 92 ASP 94 -1.13345 + 58 ILE 96 ILE 114 -0.32842 + 59 LEU 97 THR 113 -0.51599 + 60 HIS 98 ILE 112 -0.54021 + 61 VAL 99 LYS 111 -0.57207 + 62 SER 100 GLU 109 -0.45404 + 63 SER 100 GLN 110 -0.58980 + 64 ALA 101 GLU 109 -0.41176 + 65 LYS 102 GLY 107 -1.06773 + 66 LYS 102 LYS 108 -0.33336 + 67 ASP 103 ASN 105 -0.58264 + 68 LYS 115 SER 117 -0.99397 + 69 LEU 120 GLU 124 -0.48866 + 70 ASN 121 ASP 123 -1.47913 + 71 ASN 121 GLU 124 -1.09617 + 72 GLU 122 GLU 124 -2.63462 + 73 GLU 122 ILE 125 -0.39784 + 74 ASP 123 ILE 125 -0.51347 + 75 GLU 124 GLN 126 -0.84588 + 76 GLU 124 LYS 127 -0.46434 + 77 ILE 125 LYS 127 -1.88109 + 78 ILE 125 MET 128 -0.51765 + 79 GLN 126 MET 128 -2.16322 + 80 GLN 126 VAL 129 -1.28032 + 81 LYS 127 VAL 129 -1.60447 + 82 LYS 127 ARG 130 -0.68597 + 83 MET 128 ARG 130 -0.94408 + 84 MET 128 ASP 131 -0.49140 + 85 VAL 129 ASP 131 -1.01909 + 86 ASP 131 GLU 133 -1.07878 + 87 ASP 131 ALA 134 -0.41649 + 88 ALA 132 ALA 134 -1.01096 + 89 ALA 132 ASN 135 -0.88004 + 90 GLU 133 ASN 135 -2.83483 + 91 ASN 135 GLU 137 -0.93368 + 92 ASN 135 ALA 138 -0.39762 + 93 ALA 136 ALA 138 -1.21391 + 94 ALA 136 ASP 139 -0.74108 + 95 GLU 137 ASP 139 -3.54333 + 96 GLU 137 ARG 140 -1.10779 + 97 ALA 138 ARG 140 -1.38665 + 98 ALA 138 LYS 141 -0.71000 + 99 ASP 139 LYS 141 -1.26668 +100 LYS 141 GLU 143 -1.12946 +101 LYS 141 GLU 144 -0.40781 +102 PHE 142 GLU 144 -0.96693 +103 PHE 142 LEU 145 -0.50308 +104 GLU 143 LEU 145 -2.58064 +105 GLU 143 VAL 146 -0.64349 +106 GLU 144 VAL 146 -0.72420 +107 GLU 144 GLN 147 -0.40253 +108 LEU 145 GLN 147 -1.26038 +109 GLN 147 ARG 149 -0.93443 +110 GLN 147 ASN 150 -0.47392 +111 THR 148 ASN 150 -1.24169 +112 THR 148 GLN 151 -0.45043 +113 ARG 149 GLN 151 -3.38725 +114 ARG 149 GLY 152 -0.85575 +115 ASN 150 GLY 152 -0.99601 +116 ASN 150 ASP 153 -0.31454 +117 GLN 151 ASP 153 -1.00900 +118 GLN 151 HIS 154 -0.48148 +119 GLY 152 HIS 154 -2.24335 +120 GLY 152 LEU 155 -0.73877 +121 ASP 153 LEU 155 -1.24718 +122 ASP 153 LEU 156 -0.49612 +123 HIS 154 LEU 156 -0.87698 +124 HIS 154 HIS 157 -0.43261 +125 LEU 155 HIS 157 -0.89960 +126 LEU 155 SER 158 -0.53974 +127 LEU 156 SER 158 -1.16455 +128 LEU 156 THR 159 -0.60466 +129 HIS 157 THR 159 -0.97240 +130 SER 158 LYS 161 -0.34029 +131 THR 159 LYS 161 -1.02466 +132 THR 159 GLN 162 -0.31596 +133 ARG 160 GLN 162 -0.56163 +134 LYS 161 VAL 163 -0.93790 +135 VAL 163 GLU 165 -0.77119 +136 VAL 163 ALA 166 -0.50986 +137 GLU 164 ALA 166 -3.20165 +138 ALA 166 ASP 168 -1.04701 +139 ALA 166 LYS 169 -0.48270 +140 GLY 167 LYS 169 -0.79866 +141 PRO 171 ASP 173 -1.27137 +142 PRO 171 ASP 174 -0.61442 +143 ALA 172 ASP 174 -1.26686 +144 ALA 172 LYS 175 -0.39547 +145 ASP 173 LYS 175 -0.79056 +146 ASP 174 THR 176 -0.87457 +147 LYS 175 ALA 177 -0.67819 +148 LYS 175 ILE 178 -0.34633 +149 THR 176 ILE 178 -0.91543 +150 THR 176 GLU 179 -0.45681 +151 ALA 177 GLU 179 -1.21766 +152 ALA 177 SER 180 -0.62810 +153 ILE 178 SER 180 -1.45039 +154 ILE 178 ALA 181 -0.64100 +155 GLU 179 ALA 181 -0.96888 +156 GLU 179 LEU 182 -0.38579 +157 SER 180 LEU 182 -1.05144 +158 SER 180 THR 183 -0.38789 +159 ALA 181 THR 183 -1.15769 +160 ALA 181 ALA 184 -0.50214 +161 LEU 182 ALA 184 -1.14921 +162 LEU 182 LEU 185 -0.49664 +163 THR 183 LEU 185 -1.17703 +164 THR 183 GLU 186 -0.42828 +165 ALA 184 GLU 186 -1.14600 +166 ALA 184 THR 187 -0.48733 +167 LEU 185 THR 187 -1.15776 +168 LEU 185 ALA 188 -0.42922 +169 GLU 186 ALA 188 -0.90222 +170 GLU 186 LEU 189 -0.34584 +171 THR 187 LEU 189 -1.25260 +172 ALA 188 LYS 190 -0.93060 +173 ASP 193 ALA 195 -1.05922 +174 ASP 193 ALA 196 -0.36199 +175 LYS 194 ALA 196 -0.90900 +176 LYS 194 ILE 197 -0.54414 +177 ALA 195 ILE 197 -1.48627 +178 ALA 195 GLU 198 -0.80472 +179 ALA 196 GLU 198 -1.45256 +180 ALA 196 ALA 199 -0.30179 +181 ILE 197 ALA 199 -0.57549 +182 GLU 198 LYS 200 -0.85811 +183 GLU 198 MET 201 -0.41611 +184 ALA 199 MET 201 -1.46268 +185 ALA 199 GLN 202 -0.71123 +186 LYS 200 GLN 202 -2.52926 +187 LYS 200 GLU 203 -0.66211 +188 MET 201 GLU 203 -0.96376 +189 MET 201 LEU 204 -0.37574 +190 GLN 202 LEU 204 -1.05982 +191 GLN 202 ALA 205 -0.53536 +192 GLU 203 ALA 205 -1.21038 +193 GLU 203 GLN 206 -0.42765 +194 LEU 204 GLN 206 -1.17775 +195 LEU 204 VAL 207 -0.47404 +196 ALA 205 VAL 207 -0.74409 +197 SER 208 LYS 210 -0.82232 +198 SER 208 LEU 211 -0.30408 +199 GLN 209 LEU 211 -0.71137 +200 GLN 209 MET 212 -0.35707 +201 LYS 210 MET 212 -1.45183 +202 LYS 210 GLU 213 -0.54914 +203 LEU 211 GLU 213 -1.32016 +204 LEU 211 ILE 214 -0.66622 +205 MET 212 ILE 214 -1.19487 +206 MET 212 ALA 215 -0.47719 +207 GLU 213 ALA 215 -0.79667 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.65784 + 2 VAL 7 THR 29 -0.66948 + 3 PRO 9 LYS 27 -0.39373 + 4 LEU 10 ALA 26 -0.49551 + 5 LEU 10 GLY 56 -0.47637 + 6 SER 11 ILE 25 -0.66487 + 7 SER 11 GLN 55 -1.61439 + 8 LEU 12 THR 23 -0.46309 + 9 LEU 12 LEU 54 -0.46856 + 10 GLY 13 THR 22 -0.32828 + 11 GLY 13 VAL 53 -0.52138 + 12 GLU 15 VAL 20 -0.92614 + 13 THR 16 GLY 18 -2.10027 + 14 VAL 20 ARG 60 -0.69024 + 15 ALA 26 ASN 28 -0.58378 + 16 PRO 32 ILE 91 -0.45171 + 17 THR 33 ASP 90 -0.53333 + 18 LYS 34 PHE 89 -0.37762 + 19 HIS 35 THR 88 -0.47756 + 20 SER 36 VAL 87 -0.74921 + 21 PHE 39 ARG 219 -0.85305 + 22 ALA 42 ARG 80 -0.42528 + 23 GLU 43 ASN 45 -0.52634 + 24 GLU 43 PRO 79 -1.26949 + 25 ASP 44 ALA 78 -0.31945 + 26 SER 47 GLY 74 -0.46763 + 27 ALA 48 LEU 72 -0.78942 + 28 VAL 49 ASN 71 -0.46824 + 29 VAL 49 THR 223 -0.70920 + 30 SER 50 PHE 70 -0.53326 + 31 ILE 51 GLN 69 -0.61165 + 32 HIS 52 GLY 68 -0.80805 + 33 VAL 53 SER 66 -1.23599 + 34 LEU 54 LYS 65 -0.63793 + 35 ARG 60 ALA 62 -1.10303 + 36 ALA 61 ASP 63 -0.94479 + 37 PRO 79 GLY 81 -0.58535 + 38 ILE 85 ALA 101 -0.67352 + 39 PHE 89 HIS 98 -0.52432 + 40 ASP 90 LEU 97 -0.67688 + 41 ILE 91 ILE 96 -0.44192 + 42 ASP 92 ASP 94 -1.13345 + 43 ILE 96 ILE 114 -0.32842 + 44 LEU 97 THR 113 -0.51599 + 45 HIS 98 ILE 112 -0.54021 + 46 VAL 99 LYS 111 -0.57207 + 47 SER 100 GLN 110 -0.58980 + 48 ALA 101 GLU 109 -0.41176 + 49 LYS 102 GLY 107 -1.06773 + 50 ASP 103 ASN 105 -0.58264 + 51 LYS 115 SER 117 -0.99397 + 52 LEU 120 GLU 124 -0.48866 + 53 ASN 121 ASP 123 -1.47913 + 54 ASN 121 GLU 124 -1.09617 + 55 GLU 122 GLU 124 -2.63462 + 56 GLU 122 ILE 125 -0.39784 + 57 ASP 123 ILE 125 -0.51347 + 58 GLU 124 GLN 126 -0.84588 + 59 GLU 124 LYS 127 -0.46434 + 60 ILE 125 LYS 127 -1.88109 + 61 ILE 125 MET 128 -0.51765 + 62 GLN 126 MET 128 -2.16322 + 63 GLN 126 VAL 129 -1.28032 + 64 LYS 127 VAL 129 -1.60447 + 65 LYS 127 ARG 130 -0.68597 + 66 MET 128 ARG 130 -0.94408 + 67 MET 128 ASP 131 -0.49140 + 68 VAL 129 ASP 131 -1.01909 + 69 ASP 131 GLU 133 -1.07878 + 70 ASP 131 ALA 134 -0.41649 + 71 ALA 132 ALA 134 -1.01096 + 72 ALA 132 ASN 135 -0.88004 + 73 GLU 133 ASN 135 -2.83483 + 74 ASN 135 GLU 137 -0.93368 + 75 ASN 135 ALA 138 -0.39762 + 76 ALA 136 ALA 138 -1.21391 + 77 ALA 136 ASP 139 -0.74108 + 78 GLU 137 ASP 139 -3.54333 + 79 GLU 137 ARG 140 -1.10779 + 80 ALA 138 ARG 140 -1.38665 + 81 ALA 138 LYS 141 -0.71000 + 82 ASP 139 LYS 141 -1.26668 + 83 LYS 141 GLU 143 -1.12946 + 84 LYS 141 GLU 144 -0.40781 + 85 PHE 142 GLU 144 -0.96693 + 86 PHE 142 LEU 145 -0.50308 + 87 GLU 143 LEU 145 -2.58064 + 88 GLU 143 VAL 146 -0.64349 + 89 GLU 144 VAL 146 -0.72420 + 90 GLU 144 GLN 147 -0.40253 + 91 LEU 145 GLN 147 -1.26038 + 92 GLN 147 ARG 149 -0.93443 + 93 GLN 147 ASN 150 -0.47392 + 94 THR 148 ASN 150 -1.24169 + 95 THR 148 GLN 151 -0.45043 + 96 ARG 149 GLN 151 -3.38725 + 97 ARG 149 GLY 152 -0.85575 + 98 ASN 150 GLY 152 -0.99601 + 99 ASN 150 ASP 153 -0.31454 +100 GLN 151 ASP 153 -1.00900 +101 GLN 151 HIS 154 -0.48148 +102 GLY 152 HIS 154 -2.24335 +103 GLY 152 LEU 155 -0.73877 +104 ASP 153 LEU 155 -1.24718 +105 ASP 153 LEU 156 -0.49612 +106 HIS 154 LEU 156 -0.87698 +107 HIS 154 HIS 157 -0.43261 +108 LEU 155 HIS 157 -0.89960 +109 LEU 155 SER 158 -0.53974 +110 LEU 156 SER 158 -1.16455 +111 LEU 156 THR 159 -0.60466 +112 HIS 157 THR 159 -0.97240 +113 SER 158 LYS 161 -0.34029 +114 THR 159 LYS 161 -1.02466 +115 THR 159 GLN 162 -0.31596 +116 ARG 160 GLN 162 -0.56163 +117 LYS 161 VAL 163 -0.93790 +118 VAL 163 GLU 165 -0.77119 +119 VAL 163 ALA 166 -0.50986 +120 GLU 164 ALA 166 -3.20165 +121 ALA 166 ASP 168 -1.04701 +122 ALA 166 LYS 169 -0.48270 +123 GLY 167 LYS 169 -0.79866 +124 PRO 171 ASP 173 -1.27137 +125 PRO 171 ASP 174 -0.61442 +126 ALA 172 ASP 174 -1.26686 +127 ALA 172 LYS 175 -0.39547 +128 ASP 173 LYS 175 -0.79056 +129 ASP 174 THR 176 -0.87457 +130 LYS 175 ALA 177 -0.67819 +131 LYS 175 ILE 178 -0.34633 +132 THR 176 ILE 178 -0.91543 +133 THR 176 GLU 179 -0.45681 +134 ALA 177 GLU 179 -1.21766 +135 ALA 177 SER 180 -0.62810 +136 ILE 178 SER 180 -1.45039 +137 ILE 178 ALA 181 -0.64100 +138 GLU 179 ALA 181 -0.96888 +139 GLU 179 LEU 182 -0.38579 +140 SER 180 LEU 182 -1.05144 +141 SER 180 THR 183 -0.38789 +142 ALA 181 THR 183 -1.15769 +143 ALA 181 ALA 184 -0.50214 +144 LEU 182 ALA 184 -1.14921 +145 LEU 182 LEU 185 -0.49664 +146 THR 183 LEU 185 -1.17703 +147 THR 183 GLU 186 -0.42828 +148 ALA 184 GLU 186 -1.14600 +149 ALA 184 THR 187 -0.48733 +150 LEU 185 THR 187 -1.15776 +151 LEU 185 ALA 188 -0.42922 +152 GLU 186 ALA 188 -0.90222 +153 GLU 186 LEU 189 -0.34584 +154 THR 187 LEU 189 -1.25260 +155 ALA 188 LYS 190 -0.93060 +156 ASP 193 ALA 195 -1.05922 +157 ASP 193 ALA 196 -0.36199 +158 LYS 194 ALA 196 -0.90900 +159 LYS 194 ILE 197 -0.54414 +160 ALA 195 ILE 197 -1.48627 +161 ALA 195 GLU 198 -0.80472 +162 ALA 196 GLU 198 -1.45256 +163 ALA 196 ALA 199 -0.30179 +164 ILE 197 ALA 199 -0.57549 +165 GLU 198 LYS 200 -0.85811 +166 GLU 198 MET 201 -0.41611 +167 ALA 199 MET 201 -1.46268 +168 ALA 199 GLN 202 -0.71123 +169 LYS 200 GLN 202 -2.52926 +170 LYS 200 GLU 203 -0.66211 +171 MET 201 GLU 203 -0.96376 +172 MET 201 LEU 204 -0.37574 +173 GLN 202 LEU 204 -1.05982 +174 GLN 202 ALA 205 -0.53536 +175 GLU 203 ALA 205 -1.21038 +176 GLU 203 GLN 206 -0.42765 +177 LEU 204 GLN 206 -1.17775 +178 LEU 204 VAL 207 -0.47404 +179 ALA 205 VAL 207 -0.74409 +180 SER 208 LYS 210 -0.82232 +181 SER 208 LEU 211 -0.30408 +182 GLN 209 LEU 211 -0.71137 +183 GLN 209 MET 212 -0.35707 +184 LYS 210 MET 212 -1.45183 +185 LYS 210 GLU 213 -0.54914 +186 LEU 211 GLU 213 -1.32016 +187 LEU 211 ILE 214 -0.66622 +188 MET 212 ILE 214 -1.19487 +189 MET 212 ALA 215 -0.47719 +190 GLU 213 ALA 215 -0.79667 +Helix 1 123 131 +Helix 2 135 142 +Helix 3 149 159 +Helix 4 174 190 +Helix 5 193 200 +Helix 6 201 208 +Helix 7 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 88 91 98 95 +antiparallel beta 7 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 42 45 81 78 + beta 48 53 73 68 + beta 89 92 99 96 + beta 96 102 115 109 + helix 124 132 + helix 136 143 + helix 150 160 + helix 175 191 + helix 194 201 + helix 202 209 + helix 210 216 + roznica 0.497924854478649 1 + roznica 0.493740243982560 1 + roznica 0.489619164766530 1 + roznica 0.485564106119014 1 + roznica 0.481576818390150 1 + roznica 0.477658439279246 1 + roznica 0.473809591771657 1 + roznica 0.470030467503123 1 + roznica 0.466320910192803 1 + roznica 0.462680500300462 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 MET 17 + 43 GLU 15 GLY 18 + 44 GLU 15 GLY 19 + 45 GLU 15 VAL 20 + 46 GLU 15 MET 21 + 47 GLU 15 LEU 221 + 48 THR 16 GLY 18 + 49 THR 16 GLY 19 + 50 THR 16 LEU 220 + 51 THR 16 LEU 221 + 52 MET 17 GLY 19 + 53 MET 17 LEU 221 + 54 GLY 19 LYS 59 + 55 GLY 19 ARG 60 + 56 GLY 19 ALA 61 + 57 VAL 20 LYS 59 + 58 VAL 20 ARG 60 + 59 VAL 20 ALA 61 + 60 THR 23 ILE 25 + 61 ALA 26 ASN 28 + 62 LYS 27 THR 29 + 63 THR 30 PRO 32 + 64 ILE 31 ILE 91 + 65 ILE 31 ASP 92 + 66 PRO 32 ASP 90 + 67 PRO 32 ILE 91 + 68 PRO 32 ASP 92 + 69 THR 33 PHE 89 + 70 THR 33 ASP 90 + 71 LYS 34 THR 88 + 72 LYS 34 PHE 89 + 73 HIS 35 VAL 87 + 74 HIS 35 THR 88 + 75 SER 36 GLU 86 + 76 SER 36 VAL 87 + 77 GLN 37 GLU 86 + 78 VAL 38 ASN 218 + 79 VAL 38 ARG 219 + 80 PHE 39 PRO 83 + 81 PHE 39 GLN 84 + 82 PHE 39 ASN 218 + 83 PHE 39 ARG 219 + 84 PHE 39 LEU 220 + 85 SER 40 ALA 42 + 86 SER 40 ARG 80 + 87 SER 40 GLY 81 + 88 SER 40 MET 82 + 89 SER 40 PRO 83 + 90 SER 40 ARG 219 + 91 SER 40 LEU 220 + 92 THR 41 GLU 43 + 93 THR 41 ARG 80 + 94 THR 41 LEU 220 + 95 THR 41 LEU 221 + 96 ALA 42 PRO 79 + 97 ALA 42 ARG 80 + 98 GLU 43 ASN 45 + 99 GLU 43 ALA 78 +100 GLU 43 PRO 79 +101 GLU 43 ARG 80 +102 ASP 44 GLN 46 +103 ASP 44 PRO 77 +104 ASP 44 ALA 78 +105 ASP 44 PRO 79 +106 ASN 45 SER 47 +107 SER 47 ASP 73 +108 SER 47 GLY 74 +109 SER 47 ILE 75 +110 ALA 48 ASN 71 +111 ALA 48 LEU 72 +112 ALA 48 ASP 73 +113 VAL 49 PHE 70 +114 VAL 49 ASN 71 +115 VAL 49 LEU 72 +116 VAL 49 LEU 222 +117 VAL 49 THR 223 +118 SER 50 GLN 69 +119 SER 50 PHE 70 +120 SER 50 ASN 71 +121 ILE 51 GLY 68 +122 ILE 51 GLN 69 +123 HIS 52 SER 66 +124 HIS 52 LEU 67 +125 HIS 52 GLY 68 +126 HIS 52 GLN 69 +127 VAL 53 LYS 65 +128 VAL 53 SER 66 +129 VAL 53 LEU 67 +130 LEU 54 ASN 64 +131 LEU 54 LYS 65 +132 LEU 54 SER 66 +133 GLN 55 ASN 64 +134 ARG 58 ARG 60 +135 LYS 59 ALA 61 +136 ARG 60 ALA 62 +137 ARG 60 ASP 63 +138 ALA 61 ASP 63 +139 ALA 62 ASN 64 +140 LYS 65 LEU 67 +141 SER 66 GLY 68 +142 LEU 72 GLY 74 +143 ILE 75 PRO 77 +144 ALA 78 ARG 80 +145 PRO 79 GLY 81 +146 ARG 80 MET 82 +147 GLY 81 PRO 83 +148 PRO 83 ILE 85 +149 GLN 84 GLU 86 +150 GLN 84 LYS 102 +151 ILE 85 ALA 101 +152 ILE 85 LYS 102 +153 GLU 86 SER 100 +154 GLU 86 ALA 101 +155 VAL 87 SER 100 +156 THR 88 ASP 90 +157 THR 88 HIS 98 +158 THR 88 VAL 99 +159 PHE 89 LEU 97 +160 PHE 89 HIS 98 +161 ASP 90 ILE 96 +162 ASP 90 LEU 97 +163 ASP 90 HIS 98 +164 ILE 91 ALA 93 +165 ILE 91 ASP 94 +166 ILE 91 GLY 95 +167 ILE 91 ILE 96 +168 ILE 91 LEU 97 +169 ASP 92 ASP 94 +170 ASP 92 GLY 95 +171 ALA 93 GLY 95 +172 GLY 95 LYS 115 +173 ILE 96 THR 113 +174 ILE 96 ILE 114 +175 ILE 96 LYS 115 +176 LEU 97 ILE 112 +177 LEU 97 THR 113 +178 HIS 98 LYS 111 +179 HIS 98 ILE 112 +180 HIS 98 THR 113 +181 VAL 99 GLN 110 +182 VAL 99 LYS 111 +183 SER 100 GLU 109 +184 SER 100 GLN 110 +185 ALA 101 LYS 108 +186 ALA 101 GLU 109 +187 LYS 102 LYS 104 +188 LYS 102 ASN 105 +189 LYS 102 SER 106 +190 LYS 102 GLY 107 +191 LYS 102 LYS 108 +192 ASP 103 ASN 105 +193 ASP 103 SER 106 +194 LYS 104 SER 106 +195 ASN 105 GLY 107 +196 SER 106 LYS 108 +197 ILE 114 ALA 116 +198 ILE 114 SER 117 +199 LYS 115 SER 117 +200 ALA 116 SER 118 +201 LEU 120 GLU 122 +202 LEU 120 ASP 123 +203 LEU 120 GLU 124 +204 ASN 121 ASP 123 +205 ASN 121 GLU 124 +206 GLU 122 GLU 124 +207 GLU 122 ILE 125 +208 ASP 123 ILE 125 +209 ASP 123 GLN 126 +210 GLU 124 GLN 126 +211 GLU 124 LYS 127 +212 ILE 125 LYS 127 +213 ILE 125 MET 128 +214 ILE 125 VAL 129 +215 GLN 126 MET 128 +216 GLN 126 VAL 129 +217 GLN 126 ARG 130 +218 LYS 127 VAL 129 +219 LYS 127 ARG 130 +220 LYS 127 ASP 131 +221 MET 128 ARG 130 +222 MET 128 ASP 131 +223 VAL 129 ASP 131 +224 VAL 129 ALA 132 +225 ARG 130 ALA 132 +226 ARG 130 GLU 133 +227 ASP 131 GLU 133 +228 ASP 131 ALA 134 +229 ASP 131 ASN 135 +230 ALA 132 ALA 134 +231 ALA 132 ASN 135 +232 GLU 133 ASN 135 +233 ALA 134 ALA 136 +234 ASN 135 GLU 137 +235 ASN 135 ALA 138 +236 ALA 136 ALA 138 +237 ALA 136 ASP 139 +238 ALA 136 ARG 140 +239 GLU 137 ASP 139 +240 GLU 137 ARG 140 +241 GLU 137 LYS 141 +242 ALA 138 ARG 140 +243 ALA 138 LYS 141 +244 ASP 139 LYS 141 +245 ASP 139 PHE 142 +246 ARG 140 PHE 142 +247 ARG 140 GLU 143 +248 LYS 141 GLU 143 +249 LYS 141 GLU 144 +250 PHE 142 GLU 144 +251 PHE 142 LEU 145 +252 GLU 143 LEU 145 +253 GLU 143 VAL 146 +254 GLU 143 GLN 147 +255 GLU 144 VAL 146 +256 GLU 144 GLN 147 +257 LEU 145 GLN 147 +258 LEU 145 THR 148 +259 VAL 146 THR 148 +260 VAL 146 ARG 149 +261 VAL 146 ASN 150 +262 GLN 147 ARG 149 +263 GLN 147 ASN 150 +264 THR 148 ASN 150 +265 THR 148 GLN 151 +266 ARG 149 GLN 151 +267 ARG 149 GLY 152 +268 ARG 149 ASP 153 +269 ASN 150 GLY 152 +270 ASN 150 ASP 153 +271 GLN 151 ASP 153 +272 GLN 151 HIS 154 +273 GLY 152 HIS 154 +274 GLY 152 LEU 155 +275 GLY 152 LEU 156 +276 ASP 153 LEU 155 +277 ASP 153 LEU 156 +278 ASP 153 HIS 157 +279 HIS 154 LEU 156 +280 HIS 154 HIS 157 +281 HIS 154 SER 158 +282 LEU 155 HIS 157 +283 LEU 155 SER 158 +284 LEU 155 THR 159 +285 LEU 156 SER 158 +286 LEU 156 THR 159 +287 HIS 157 THR 159 +288 HIS 157 ARG 160 +289 SER 158 ARG 160 +290 SER 158 LYS 161 +291 SER 158 GLN 162 +292 THR 159 LYS 161 +293 THR 159 GLN 162 +294 ARG 160 GLN 162 +295 ARG 160 VAL 163 +296 LYS 161 VAL 163 +297 LYS 161 GLU 164 +298 GLN 162 GLU 164 +299 GLN 162 GLU 165 +300 VAL 163 GLU 165 +301 VAL 163 ALA 166 +302 GLU 164 ALA 166 +303 GLU 164 GLY 167 +304 GLU 165 GLY 167 +305 ALA 166 ASP 168 +306 ALA 166 LYS 169 +307 GLY 167 LYS 169 +308 ASP 168 LEU 170 +309 LEU 170 ALA 172 +310 LEU 170 ASP 173 +311 LEU 170 ASP 174 +312 PRO 171 ASP 173 +313 PRO 171 ASP 174 +314 PRO 171 LYS 175 +315 ALA 172 ASP 174 +316 ALA 172 LYS 175 +317 ASP 173 LYS 175 +318 ASP 173 THR 176 +319 ASP 174 THR 176 +320 ASP 174 ALA 177 +321 LYS 175 ALA 177 +322 LYS 175 ILE 178 +323 LYS 175 GLU 179 +324 THR 176 ILE 178 +325 THR 176 GLU 179 +326 ALA 177 GLU 179 +327 ALA 177 SER 180 +328 ALA 177 ALA 181 +329 ILE 178 SER 180 +330 ILE 178 ALA 181 +331 ILE 178 LEU 182 +332 GLU 179 ALA 181 +333 GLU 179 LEU 182 +334 SER 180 LEU 182 +335 SER 180 THR 183 +336 ALA 181 THR 183 +337 ALA 181 ALA 184 +338 ALA 181 LEU 185 +339 LEU 182 ALA 184 +340 LEU 182 LEU 185 +341 THR 183 LEU 185 +342 THR 183 GLU 186 +343 ALA 184 GLU 186 +344 ALA 184 THR 187 +345 LEU 185 THR 187 +346 LEU 185 ALA 188 +347 GLU 186 ALA 188 +348 GLU 186 LEU 189 +349 THR 187 LEU 189 +350 THR 187 LYS 190 +351 ALA 188 LYS 190 +352 LEU 189 GLY 191 +353 GLY 191 ASP 193 +354 GLU 192 LYS 194 +355 ASP 193 ALA 195 +356 ASP 193 ALA 196 +357 LYS 194 ALA 196 +358 LYS 194 ILE 197 +359 LYS 194 GLU 198 +360 ALA 195 ILE 197 +361 ALA 195 GLU 198 +362 ALA 196 GLU 198 +363 ALA 196 ALA 199 +364 ILE 197 ALA 199 +365 ILE 197 LYS 200 +366 GLU 198 LYS 200 +367 GLU 198 MET 201 +368 ALA 199 MET 201 +369 ALA 199 GLN 202 +370 LYS 200 GLN 202 +371 LYS 200 GLU 203 +372 LYS 200 LEU 204 +373 MET 201 GLU 203 +374 MET 201 LEU 204 +375 MET 201 ALA 205 +376 GLN 202 LEU 204 +377 GLN 202 ALA 205 +378 GLU 203 ALA 205 +379 GLU 203 GLN 206 +380 LEU 204 GLN 206 +381 LEU 204 VAL 207 +382 ALA 205 VAL 207 +383 ALA 205 SER 208 +384 GLN 206 SER 208 +385 VAL 207 GLN 209 +386 SER 208 LYS 210 +387 SER 208 LEU 211 +388 GLN 209 LEU 211 +389 GLN 209 MET 212 +390 LYS 210 MET 212 +391 LYS 210 GLU 213 +392 LYS 210 ILE 214 +393 LEU 211 GLU 213 +394 LEU 211 ILE 214 +395 LEU 211 ALA 215 +396 MET 212 ILE 214 +397 MET 212 ALA 215 +398 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -219.018375145835 + VDW energy between peptide-group centers: -335.300437980076 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.65503 + 2 VAL 7 ASN 28 -0.60716 + 3 VAL 7 THR 29 -0.66734 + 4 THR 8 LYS 27 -0.33233 + 5 PRO 9 LYS 27 -0.40113 + 6 LEU 10 ALA 26 -0.48921 + 7 LEU 10 GLN 55 -0.66982 + 8 LEU 10 GLY 56 -0.44619 + 9 SER 11 ILE 25 -0.66889 + 10 SER 11 GLN 55 -1.50236 + 11 LEU 12 THR 23 -0.46789 + 12 LEU 12 LEU 24 -0.42144 + 13 LEU 12 LEU 54 -0.46365 + 14 GLY 13 THR 22 -0.30325 + 15 GLY 13 VAL 53 -0.53909 + 16 GLU 15 GLY 19 -0.66285 + 17 GLU 15 VAL 20 -0.85640 + 18 THR 16 GLY 18 -1.82449 + 19 GLY 19 ARG 60 -0.58870 + 20 VAL 20 LYS 59 -0.49057 + 21 VAL 20 ARG 60 -0.69685 + 22 ALA 26 ASN 28 -0.57939 + 23 PRO 32 ILE 91 -0.46492 + 24 THR 33 ASP 90 -0.52841 + 25 LYS 34 THR 88 -0.35260 + 26 LYS 34 PHE 89 -0.39132 + 27 HIS 35 THR 88 -0.48834 + 28 SER 36 VAL 87 -0.70920 + 29 PHE 39 ARG 219 -0.87101 + 30 THR 41 ARG 80 -0.32397 + 31 ALA 42 ARG 80 -0.36685 + 32 GLU 43 ASN 45 -0.56329 + 33 GLU 43 PRO 79 -1.01402 + 34 ASP 44 ALA 78 -0.32097 + 35 SER 47 ASP 73 -0.33942 + 36 SER 47 GLY 74 -0.44501 + 37 ALA 48 ASN 71 -0.30573 + 38 ALA 48 LEU 72 -0.67668 + 39 VAL 49 ASN 71 -0.44246 + 40 VAL 49 THR 223 -0.70226 + 41 SER 50 PHE 70 -0.55801 + 42 ILE 51 GLN 69 -0.62664 + 43 HIS 52 GLY 68 -0.79013 + 44 VAL 53 SER 66 -1.22579 + 45 LEU 54 ASN 64 -0.41637 + 46 LEU 54 LYS 65 -0.63129 + 47 ARG 60 ALA 62 -1.08619 + 48 ALA 61 ASP 63 -0.93325 + 49 PRO 79 GLY 81 -0.58156 + 50 ILE 85 ALA 101 -0.60057 + 51 ILE 85 LYS 102 -0.31953 + 52 GLU 86 ALA 101 -0.42329 + 53 PHE 89 HIS 98 -0.51618 + 54 ASP 90 LEU 97 -0.68634 + 55 ILE 91 GLY 95 -0.42803 + 56 ILE 91 ILE 96 -0.44122 + 57 ASP 92 ASP 94 -1.08841 + 58 ILE 96 ILE 114 -0.33666 + 59 LEU 97 THR 113 -0.51281 + 60 HIS 98 ILE 112 -0.54428 + 61 VAL 99 LYS 111 -0.53997 + 62 SER 100 GLU 109 -0.44270 + 63 SER 100 GLN 110 -0.57753 + 64 ALA 101 GLU 109 -0.40540 + 65 LYS 102 GLY 107 -1.06959 + 66 LYS 102 LYS 108 -0.31237 + 67 ASP 103 ASN 105 -0.55586 + 68 LYS 115 SER 117 -0.96648 + 69 LEU 120 GLU 124 -0.46703 + 70 ASN 121 ASP 123 -1.41332 + 71 ASN 121 GLU 124 -0.91893 + 72 GLU 122 GLU 124 -2.06949 + 73 GLU 122 ILE 125 -0.40062 + 74 ASP 123 ILE 125 -0.58868 + 75 GLU 124 GLN 126 -0.96722 + 76 GLU 124 LYS 127 -0.46322 + 77 ILE 125 LYS 127 -1.66333 + 78 ILE 125 MET 128 -0.52946 + 79 GLN 126 MET 128 -1.95128 + 80 GLN 126 VAL 129 -1.17005 + 81 LYS 127 VAL 129 -1.75609 + 82 LYS 127 ARG 130 -0.71807 + 83 MET 128 ARG 130 -0.97079 + 84 MET 128 ASP 131 -0.48920 + 85 VAL 129 ASP 131 -0.97927 + 86 ASP 131 GLU 133 -1.18191 + 87 ASP 131 ALA 134 -0.43047 + 88 ALA 132 ALA 134 -1.02366 + 89 ALA 132 ASN 135 -0.78825 + 90 GLU 133 ASN 135 -2.15995 + 91 ASN 135 GLU 137 -1.02750 + 92 ASN 135 ALA 138 -0.42561 + 93 ALA 136 ALA 138 -1.20585 + 94 ALA 136 ASP 139 -0.71972 + 95 GLU 137 ASP 139 -2.89711 + 96 GLU 137 ARG 140 -0.97296 + 97 ALA 138 ARG 140 -1.37599 + 98 ALA 138 LYS 141 -0.68426 + 99 ASP 139 LYS 141 -1.25379 +100 LYS 141 GLU 143 -1.20893 +101 LYS 141 GLU 144 -0.40855 +102 PHE 142 GLU 144 -0.96426 +103 PHE 142 LEU 145 -0.49504 +104 GLU 143 LEU 145 -2.18798 +105 GLU 143 VAL 146 -0.59369 +106 GLU 144 VAL 146 -0.77801 +107 GLU 144 GLN 147 -0.39987 +108 LEU 145 GLN 147 -1.18253 +109 GLN 147 ARG 149 -0.98770 +110 GLN 147 ASN 150 -0.47692 +111 THR 148 ASN 150 -1.24505 +112 THR 148 GLN 151 -0.43980 +113 ARG 149 GLN 151 -2.52563 +114 ARG 149 GLY 152 -0.73899 +115 ASN 150 GLY 152 -1.01667 +116 ASN 150 ASP 153 -0.32602 +117 GLN 151 ASP 153 -1.04434 +118 GLN 151 HIS 154 -0.51374 +119 GLY 152 HIS 154 -2.20801 +120 GLY 152 LEU 155 -0.75221 +121 ASP 153 LEU 155 -1.23580 +122 ASP 153 LEU 156 -0.49862 +123 HIS 154 LEU 156 -0.88920 +124 HIS 154 HIS 157 -0.43235 +125 LEU 155 HIS 157 -0.87962 +126 LEU 155 SER 158 -0.53186 +127 LEU 156 SER 158 -1.13532 +128 LEU 156 THR 159 -0.57675 +129 HIS 157 THR 159 -0.98068 +130 SER 158 ARG 160 -0.56376 +131 SER 158 LYS 161 -0.37801 +132 THR 159 LYS 161 -1.09578 +133 THR 159 GLN 162 -0.32118 +134 ARG 160 GLN 162 -0.61056 +135 LYS 161 VAL 163 -0.92913 +136 VAL 163 GLU 165 -0.85452 +137 VAL 163 ALA 166 -0.51368 +138 GLU 164 ALA 166 -2.58900 +139 ALA 166 ASP 168 -1.05531 +140 ALA 166 LYS 169 -0.47319 +141 GLY 167 LYS 169 -0.75543 +142 PRO 171 ASP 173 -1.24694 +143 PRO 171 ASP 174 -0.61788 +144 ALA 172 ASP 174 -1.26586 +145 ALA 172 LYS 175 -0.40047 +146 ASP 173 LYS 175 -0.78357 +147 ASP 174 THR 176 -0.83040 +148 LYS 175 ALA 177 -0.69780 +149 LYS 175 ILE 178 -0.34901 +150 THR 176 ILE 178 -0.87209 +151 THR 176 GLU 179 -0.44210 +152 ALA 177 GLU 179 -1.19539 +153 ALA 177 SER 180 -0.61317 +154 ILE 178 SER 180 -1.38553 +155 ILE 178 ALA 181 -0.63905 +156 GLU 179 ALA 181 -0.99672 +157 GLU 179 LEU 182 -0.39036 +158 SER 180 LEU 182 -1.03067 +159 SER 180 THR 183 -0.38732 +160 ALA 181 THR 183 -1.11579 +161 ALA 181 ALA 184 -0.49897 +162 LEU 182 ALA 184 -1.16004 +163 LEU 182 LEU 185 -0.49930 +164 THR 183 LEU 185 -1.16180 +165 THR 183 GLU 186 -0.42469 +166 ALA 184 GLU 186 -1.11056 +167 ALA 184 THR 187 -0.48373 +168 LEU 185 THR 187 -1.15333 +169 LEU 185 ALA 188 -0.43927 +170 GLU 186 ALA 188 -0.92947 +171 GLU 186 LEU 189 -0.34901 +172 THR 187 LEU 189 -1.22493 +173 ALA 188 LYS 190 -0.90111 +174 ASP 193 ALA 195 -1.05761 +175 ASP 193 ALA 196 -0.37171 +176 LYS 194 ALA 196 -0.95828 +177 LYS 194 ILE 197 -0.55436 +178 ALA 195 ILE 197 -1.41651 +179 ALA 195 GLU 198 -0.76293 +180 ALA 196 GLU 198 -1.43165 +181 ALA 196 ALA 199 -0.30718 +182 ILE 197 ALA 199 -0.58328 +183 ILE 197 LYS 200 -0.30840 +184 GLU 198 LYS 200 -0.95861 +185 GLU 198 MET 201 -0.43323 +186 ALA 199 MET 201 -1.35024 +187 ALA 199 GLN 202 -0.69271 +188 LYS 200 GLN 202 -2.30191 +189 LYS 200 GLU 203 -0.62612 +190 MET 201 GLU 203 -0.93883 +191 MET 201 LEU 204 -0.38174 +192 GLN 202 LEU 204 -1.07045 +193 GLN 202 ALA 205 -0.54815 +194 GLU 203 ALA 205 -1.21250 +195 GLU 203 GLN 206 -0.41959 +196 LEU 204 GLN 206 -1.12327 +197 LEU 204 VAL 207 -0.47208 +198 ALA 205 VAL 207 -0.74265 +199 SER 208 LYS 210 -0.81600 +200 SER 208 LEU 211 -0.30937 +201 GLN 209 LEU 211 -0.72127 +202 GLN 209 MET 212 -0.36046 +203 LYS 210 MET 212 -1.44220 +204 LYS 210 GLU 213 -0.54084 +205 LEU 211 GLU 213 -1.29031 +206 LEU 211 ILE 214 -0.65301 +207 MET 212 ILE 214 -1.18812 +208 MET 212 ALA 215 -0.48587 +209 GLU 213 ALA 215 -0.82894 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.65503 + 2 VAL 7 THR 29 -0.66734 + 3 PRO 9 LYS 27 -0.40113 + 4 LEU 10 ALA 26 -0.48921 + 5 LEU 10 GLY 56 -0.44619 + 6 SER 11 ILE 25 -0.66889 + 7 SER 11 GLN 55 -1.50236 + 8 LEU 12 THR 23 -0.46789 + 9 LEU 12 LEU 54 -0.46365 + 10 GLY 13 THR 22 -0.30325 + 11 GLY 13 VAL 53 -0.53909 + 12 GLU 15 VAL 20 -0.85640 + 13 THR 16 GLY 18 -1.82449 + 14 VAL 20 ARG 60 -0.69685 + 15 ALA 26 ASN 28 -0.57939 + 16 PRO 32 ILE 91 -0.46492 + 17 THR 33 ASP 90 -0.52841 + 18 LYS 34 PHE 89 -0.39132 + 19 HIS 35 THR 88 -0.48834 + 20 SER 36 VAL 87 -0.70920 + 21 PHE 39 ARG 219 -0.87101 + 22 ALA 42 ARG 80 -0.36685 + 23 GLU 43 ASN 45 -0.56329 + 24 GLU 43 PRO 79 -1.01402 + 25 ASP 44 ALA 78 -0.32097 + 26 SER 47 GLY 74 -0.44501 + 27 ALA 48 LEU 72 -0.67668 + 28 VAL 49 ASN 71 -0.44246 + 29 VAL 49 THR 223 -0.70226 + 30 SER 50 PHE 70 -0.55801 + 31 ILE 51 GLN 69 -0.62664 + 32 HIS 52 GLY 68 -0.79013 + 33 VAL 53 SER 66 -1.22579 + 34 LEU 54 LYS 65 -0.63129 + 35 ARG 60 ALA 62 -1.08619 + 36 ALA 61 ASP 63 -0.93325 + 37 PRO 79 GLY 81 -0.58156 + 38 ILE 85 ALA 101 -0.60057 + 39 PHE 89 HIS 98 -0.51618 + 40 ASP 90 LEU 97 -0.68634 + 41 ILE 91 ILE 96 -0.44122 + 42 ASP 92 ASP 94 -1.08841 + 43 ILE 96 ILE 114 -0.33666 + 44 LEU 97 THR 113 -0.51281 + 45 HIS 98 ILE 112 -0.54428 + 46 VAL 99 LYS 111 -0.53997 + 47 SER 100 GLN 110 -0.57753 + 48 ALA 101 GLU 109 -0.40540 + 49 LYS 102 GLY 107 -1.06959 + 50 ASP 103 ASN 105 -0.55586 + 51 LYS 115 SER 117 -0.96648 + 52 LEU 120 GLU 124 -0.46703 + 53 ASN 121 ASP 123 -1.41332 + 54 ASN 121 GLU 124 -0.91893 + 55 GLU 122 GLU 124 -2.06949 + 56 GLU 122 ILE 125 -0.40062 + 57 ASP 123 ILE 125 -0.58868 + 58 GLU 124 GLN 126 -0.96722 + 59 GLU 124 LYS 127 -0.46322 + 60 ILE 125 LYS 127 -1.66333 + 61 ILE 125 MET 128 -0.52946 + 62 GLN 126 MET 128 -1.95128 + 63 GLN 126 VAL 129 -1.17005 + 64 LYS 127 VAL 129 -1.75609 + 65 LYS 127 ARG 130 -0.71807 + 66 MET 128 ARG 130 -0.97079 + 67 MET 128 ASP 131 -0.48920 + 68 VAL 129 ASP 131 -0.97927 + 69 ASP 131 GLU 133 -1.18191 + 70 ASP 131 ALA 134 -0.43047 + 71 ALA 132 ALA 134 -1.02366 + 72 ALA 132 ASN 135 -0.78825 + 73 GLU 133 ASN 135 -2.15995 + 74 ASN 135 GLU 137 -1.02750 + 75 ASN 135 ALA 138 -0.42561 + 76 ALA 136 ALA 138 -1.20585 + 77 ALA 136 ASP 139 -0.71972 + 78 GLU 137 ASP 139 -2.89711 + 79 GLU 137 ARG 140 -0.97296 + 80 ALA 138 ARG 140 -1.37599 + 81 ALA 138 LYS 141 -0.68426 + 82 ASP 139 LYS 141 -1.25379 + 83 LYS 141 GLU 143 -1.20893 + 84 LYS 141 GLU 144 -0.40855 + 85 PHE 142 GLU 144 -0.96426 + 86 PHE 142 LEU 145 -0.49504 + 87 GLU 143 LEU 145 -2.18798 + 88 GLU 143 VAL 146 -0.59369 + 89 GLU 144 VAL 146 -0.77801 + 90 GLU 144 GLN 147 -0.39987 + 91 LEU 145 GLN 147 -1.18253 + 92 GLN 147 ARG 149 -0.98770 + 93 GLN 147 ASN 150 -0.47692 + 94 THR 148 ASN 150 -1.24505 + 95 THR 148 GLN 151 -0.43980 + 96 ARG 149 GLN 151 -2.52563 + 97 ARG 149 GLY 152 -0.73899 + 98 ASN 150 GLY 152 -1.01667 + 99 ASN 150 ASP 153 -0.32602 +100 GLN 151 ASP 153 -1.04434 +101 GLN 151 HIS 154 -0.51374 +102 GLY 152 HIS 154 -2.20801 +103 GLY 152 LEU 155 -0.75221 +104 ASP 153 LEU 155 -1.23580 +105 ASP 153 LEU 156 -0.49862 +106 HIS 154 LEU 156 -0.88920 +107 HIS 154 HIS 157 -0.43235 +108 LEU 155 HIS 157 -0.87962 +109 LEU 155 SER 158 -0.53186 +110 LEU 156 SER 158 -1.13532 +111 LEU 156 THR 159 -0.57675 +112 HIS 157 THR 159 -0.98068 +113 SER 158 ARG 160 -0.56376 +114 SER 158 LYS 161 -0.37801 +115 THR 159 LYS 161 -1.09578 +116 THR 159 GLN 162 -0.32118 +117 ARG 160 GLN 162 -0.61056 +118 LYS 161 VAL 163 -0.92913 +119 VAL 163 GLU 165 -0.85452 +120 VAL 163 ALA 166 -0.51368 +121 GLU 164 ALA 166 -2.58900 +122 ALA 166 ASP 168 -1.05531 +123 ALA 166 LYS 169 -0.47319 +124 GLY 167 LYS 169 -0.75543 +125 PRO 171 ASP 173 -1.24694 +126 PRO 171 ASP 174 -0.61788 +127 ALA 172 ASP 174 -1.26586 +128 ALA 172 LYS 175 -0.40047 +129 ASP 173 LYS 175 -0.78357 +130 ASP 174 THR 176 -0.83040 +131 LYS 175 ALA 177 -0.69780 +132 LYS 175 ILE 178 -0.34901 +133 THR 176 ILE 178 -0.87209 +134 THR 176 GLU 179 -0.44210 +135 ALA 177 GLU 179 -1.19539 +136 ALA 177 SER 180 -0.61317 +137 ILE 178 SER 180 -1.38553 +138 ILE 178 ALA 181 -0.63905 +139 GLU 179 ALA 181 -0.99672 +140 GLU 179 LEU 182 -0.39036 +141 SER 180 LEU 182 -1.03067 +142 SER 180 THR 183 -0.38732 +143 ALA 181 THR 183 -1.11579 +144 ALA 181 ALA 184 -0.49897 +145 LEU 182 ALA 184 -1.16004 +146 LEU 182 LEU 185 -0.49930 +147 THR 183 LEU 185 -1.16180 +148 THR 183 GLU 186 -0.42469 +149 ALA 184 GLU 186 -1.11056 +150 ALA 184 THR 187 -0.48373 +151 LEU 185 THR 187 -1.15333 +152 LEU 185 ALA 188 -0.43927 +153 GLU 186 ALA 188 -0.92947 +154 GLU 186 LEU 189 -0.34901 +155 THR 187 LEU 189 -1.22493 +156 ALA 188 LYS 190 -0.90111 +157 ASP 193 ALA 195 -1.05761 +158 ASP 193 ALA 196 -0.37171 +159 LYS 194 ALA 196 -0.95828 +160 LYS 194 ILE 197 -0.55436 +161 ALA 195 ILE 197 -1.41651 +162 ALA 195 GLU 198 -0.76293 +163 ALA 196 GLU 198 -1.43165 +164 ALA 196 ALA 199 -0.30718 +165 ILE 197 ALA 199 -0.58328 +166 ILE 197 LYS 200 -0.30840 +167 GLU 198 LYS 200 -0.95861 +168 GLU 198 MET 201 -0.43323 +169 ALA 199 MET 201 -1.35024 +170 ALA 199 GLN 202 -0.69271 +171 LYS 200 GLN 202 -2.30191 +172 LYS 200 GLU 203 -0.62612 +173 MET 201 GLU 203 -0.93883 +174 MET 201 LEU 204 -0.38174 +175 GLN 202 LEU 204 -1.07045 +176 GLN 202 ALA 205 -0.54815 +177 GLU 203 ALA 205 -1.21250 +178 GLU 203 GLN 206 -0.41959 +179 LEU 204 GLN 206 -1.12327 +180 LEU 204 VAL 207 -0.47208 +181 ALA 205 VAL 207 -0.74265 +182 SER 208 LYS 210 -0.81600 +183 SER 208 LEU 211 -0.30937 +184 GLN 209 LEU 211 -0.72127 +185 GLN 209 MET 212 -0.36046 +186 LYS 210 MET 212 -1.44220 +187 LYS 210 GLU 213 -0.54084 +188 LEU 211 GLU 213 -1.29031 +189 LEU 211 ILE 214 -0.65301 +190 MET 212 ILE 214 -1.18812 +191 MET 212 ALA 215 -0.48587 +192 GLU 213 ALA 215 -0.82894 +Helix 1 123 132 +Helix 2 135 142 +Helix 3 146 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 41 44 80 77 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 88 91 98 95 +antiparallel beta 7 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 42 45 81 78 + beta 48 53 73 68 + beta 89 92 99 96 + beta 96 102 115 109 + helix 124 133 + helix 136 143 + helix 147 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.459113642490841 1 + roznica 0.455614605280611 1 + roznica 0.452182653976550 1 + roznica 0.448817083279507 1 + roznica 0.445517272161088 1 + roznica 0.442282729879849 1 + roznica 0.439113131850786 1 + roznica 0.436008343939999 1 + roznica 0.432968434210658 1 + roznica 0.429993672156676 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 ILE 14 VAL 53 + 42 GLU 15 MET 17 + 43 GLU 15 GLY 18 + 44 GLU 15 GLY 19 + 45 GLU 15 VAL 20 + 46 GLU 15 MET 21 + 47 GLU 15 LEU 221 + 48 THR 16 GLY 18 + 49 THR 16 GLY 19 + 50 THR 16 LEU 220 + 51 THR 16 LEU 221 + 52 MET 17 GLY 19 + 53 GLY 19 LYS 59 + 54 GLY 19 ARG 60 + 55 GLY 19 ALA 61 + 56 VAL 20 LYS 59 + 57 VAL 20 ARG 60 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 PRO 32 ASP 92 + 67 THR 33 PHE 89 + 68 THR 33 ASP 90 + 69 LYS 34 THR 88 + 70 LYS 34 PHE 89 + 71 HIS 35 VAL 87 + 72 HIS 35 THR 88 + 73 SER 36 GLU 86 + 74 SER 36 VAL 87 + 75 GLN 37 GLU 86 + 76 VAL 38 ASN 218 + 77 VAL 38 ARG 219 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ASN 218 + 81 PHE 39 ARG 219 + 82 PHE 39 LEU 220 + 83 SER 40 ARG 80 + 84 SER 40 GLY 81 + 85 SER 40 MET 82 + 86 SER 40 PRO 83 + 87 SER 40 ARG 219 + 88 SER 40 LEU 220 + 89 THR 41 GLU 43 + 90 THR 41 ARG 80 + 91 THR 41 LEU 220 + 92 THR 41 LEU 221 + 93 ALA 42 PRO 79 + 94 ALA 42 ARG 80 + 95 GLU 43 ASN 45 + 96 GLU 43 PRO 79 + 97 GLU 43 ARG 80 + 98 ASP 44 GLN 46 + 99 ASP 44 PRO 77 +100 ASP 44 ALA 78 +101 ASP 44 PRO 79 +102 ASN 45 SER 47 +103 ASN 45 PRO 77 +104 SER 47 ASP 73 +105 SER 47 GLY 74 +106 SER 47 ILE 75 +107 ALA 48 ASN 71 +108 ALA 48 LEU 72 +109 ALA 48 ASP 73 +110 VAL 49 PHE 70 +111 VAL 49 ASN 71 +112 VAL 49 LEU 72 +113 VAL 49 LEU 222 +114 VAL 49 THR 223 +115 SER 50 GLN 69 +116 SER 50 PHE 70 +117 SER 50 ASN 71 +118 ILE 51 GLY 68 +119 ILE 51 GLN 69 +120 HIS 52 SER 66 +121 HIS 52 LEU 67 +122 HIS 52 GLY 68 +123 HIS 52 GLN 69 +124 VAL 53 LYS 65 +125 VAL 53 SER 66 +126 VAL 53 LEU 67 +127 LEU 54 ASN 64 +128 LEU 54 LYS 65 +129 LEU 54 SER 66 +130 GLN 55 ASN 64 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 LEU 72 GLY 74 +140 ILE 75 PRO 77 +141 ALA 78 ARG 80 +142 PRO 79 GLY 81 +143 ARG 80 MET 82 +144 GLY 81 PRO 83 +145 PRO 83 ILE 85 +146 GLN 84 GLU 86 +147 GLN 84 LYS 102 +148 ILE 85 ALA 101 +149 ILE 85 LYS 102 +150 GLU 86 SER 100 +151 GLU 86 ALA 101 +152 VAL 87 SER 100 +153 THR 88 ASP 90 +154 THR 88 HIS 98 +155 THR 88 VAL 99 +156 PHE 89 LEU 97 +157 PHE 89 HIS 98 +158 ASP 90 ILE 96 +159 ASP 90 LEU 97 +160 ILE 91 ALA 93 +161 ILE 91 ASP 94 +162 ILE 91 GLY 95 +163 ILE 91 ILE 96 +164 ILE 91 LEU 97 +165 ASP 92 ASP 94 +166 ASP 92 GLY 95 +167 ALA 93 GLY 95 +168 ASP 94 ILE 96 +169 GLY 95 LYS 115 +170 ILE 96 THR 113 +171 ILE 96 ILE 114 +172 ILE 96 LYS 115 +173 LEU 97 ILE 112 +174 LEU 97 THR 113 +175 HIS 98 LYS 111 +176 HIS 98 ILE 112 +177 HIS 98 THR 113 +178 VAL 99 GLN 110 +179 VAL 99 LYS 111 +180 SER 100 GLU 109 +181 SER 100 GLN 110 +182 ALA 101 LYS 108 +183 ALA 101 GLU 109 +184 LYS 102 LYS 104 +185 LYS 102 ASN 105 +186 LYS 102 SER 106 +187 LYS 102 GLY 107 +188 LYS 102 LYS 108 +189 ASP 103 ASN 105 +190 ASP 103 SER 106 +191 LYS 104 SER 106 +192 ASN 105 GLY 107 +193 SER 106 LYS 108 +194 ILE 114 ALA 116 +195 ILE 114 SER 117 +196 LYS 115 SER 117 +197 ALA 116 SER 118 +198 LEU 120 GLU 122 +199 LEU 120 ASP 123 +200 LEU 120 GLU 124 +201 ASN 121 ASP 123 +202 ASN 121 GLU 124 +203 GLU 122 GLU 124 +204 GLU 122 ILE 125 +205 ASP 123 ILE 125 +206 ASP 123 GLN 126 +207 GLU 124 GLN 126 +208 GLU 124 LYS 127 +209 ILE 125 LYS 127 +210 ILE 125 MET 128 +211 ILE 125 VAL 129 +212 GLN 126 MET 128 +213 GLN 126 VAL 129 +214 GLN 126 ARG 130 +215 LYS 127 VAL 129 +216 LYS 127 ARG 130 +217 LYS 127 ASP 131 +218 MET 128 ARG 130 +219 MET 128 ASP 131 +220 VAL 129 ASP 131 +221 VAL 129 ALA 132 +222 ARG 130 ALA 132 +223 ARG 130 GLU 133 +224 ASP 131 GLU 133 +225 ASP 131 ALA 134 +226 ASP 131 ASN 135 +227 ALA 132 ALA 134 +228 ALA 132 ASN 135 +229 GLU 133 ASN 135 +230 ALA 134 ALA 136 +231 ASN 135 GLU 137 +232 ASN 135 ALA 138 +233 ALA 136 ALA 138 +234 ALA 136 ASP 139 +235 ALA 136 ARG 140 +236 GLU 137 ASP 139 +237 GLU 137 ARG 140 +238 GLU 137 LYS 141 +239 ALA 138 ARG 140 +240 ALA 138 LYS 141 +241 ASP 139 LYS 141 +242 ASP 139 PHE 142 +243 ARG 140 PHE 142 +244 ARG 140 GLU 143 +245 LYS 141 GLU 143 +246 LYS 141 GLU 144 +247 PHE 142 GLU 144 +248 PHE 142 LEU 145 +249 GLU 143 LEU 145 +250 GLU 143 VAL 146 +251 GLU 143 GLN 147 +252 GLU 144 VAL 146 +253 GLU 144 GLN 147 +254 LEU 145 GLN 147 +255 LEU 145 THR 148 +256 VAL 146 THR 148 +257 VAL 146 ARG 149 +258 VAL 146 ASN 150 +259 GLN 147 ARG 149 +260 GLN 147 ASN 150 +261 THR 148 ASN 150 +262 THR 148 GLN 151 +263 ARG 149 GLN 151 +264 ARG 149 GLY 152 +265 ARG 149 ASP 153 +266 ASN 150 GLY 152 +267 ASN 150 ASP 153 +268 GLN 151 ASP 153 +269 GLN 151 HIS 154 +270 GLY 152 HIS 154 +271 GLY 152 LEU 155 +272 GLY 152 LEU 156 +273 ASP 153 LEU 155 +274 ASP 153 LEU 156 +275 ASP 153 HIS 157 +276 HIS 154 LEU 156 +277 HIS 154 HIS 157 +278 HIS 154 SER 158 +279 LEU 155 HIS 157 +280 LEU 155 SER 158 +281 LEU 155 THR 159 +282 LEU 156 SER 158 +283 LEU 156 THR 159 +284 HIS 157 THR 159 +285 HIS 157 ARG 160 +286 SER 158 ARG 160 +287 SER 158 LYS 161 +288 SER 158 GLN 162 +289 THR 159 LYS 161 +290 THR 159 GLN 162 +291 ARG 160 GLN 162 +292 ARG 160 VAL 163 +293 LYS 161 VAL 163 +294 LYS 161 GLU 164 +295 GLN 162 GLU 164 +296 GLN 162 GLU 165 +297 VAL 163 GLU 165 +298 VAL 163 ALA 166 +299 GLU 164 ALA 166 +300 GLU 165 GLY 167 +301 ALA 166 ASP 168 +302 ALA 166 LYS 169 +303 GLY 167 LYS 169 +304 ASP 168 LEU 170 +305 LEU 170 ALA 172 +306 LEU 170 ASP 173 +307 LEU 170 ASP 174 +308 PRO 171 ASP 173 +309 PRO 171 ASP 174 +310 PRO 171 LYS 175 +311 ALA 172 ASP 174 +312 ALA 172 LYS 175 +313 ASP 173 LYS 175 +314 ASP 173 THR 176 +315 ASP 174 THR 176 +316 ASP 174 ALA 177 +317 LYS 175 ALA 177 +318 LYS 175 ILE 178 +319 LYS 175 GLU 179 +320 THR 176 ILE 178 +321 THR 176 GLU 179 +322 ALA 177 GLU 179 +323 ALA 177 SER 180 +324 ALA 177 ALA 181 +325 ILE 178 SER 180 +326 ILE 178 ALA 181 +327 ILE 178 LEU 182 +328 GLU 179 ALA 181 +329 GLU 179 LEU 182 +330 SER 180 LEU 182 +331 SER 180 THR 183 +332 ALA 181 THR 183 +333 ALA 181 ALA 184 +334 ALA 181 LEU 185 +335 LEU 182 ALA 184 +336 LEU 182 LEU 185 +337 THR 183 LEU 185 +338 THR 183 GLU 186 +339 ALA 184 GLU 186 +340 ALA 184 THR 187 +341 LEU 185 THR 187 +342 LEU 185 ALA 188 +343 GLU 186 ALA 188 +344 GLU 186 LEU 189 +345 THR 187 LEU 189 +346 THR 187 LYS 190 +347 ALA 188 LYS 190 +348 LEU 189 GLY 191 +349 GLY 191 ASP 193 +350 GLU 192 LYS 194 +351 ASP 193 ALA 195 +352 ASP 193 ALA 196 +353 LYS 194 ALA 196 +354 LYS 194 ILE 197 +355 LYS 194 GLU 198 +356 ALA 195 ILE 197 +357 ALA 195 GLU 198 +358 ALA 196 GLU 198 +359 ALA 196 ALA 199 +360 ILE 197 ALA 199 +361 ILE 197 LYS 200 +362 GLU 198 LYS 200 +363 GLU 198 MET 201 +364 ALA 199 MET 201 +365 ALA 199 GLN 202 +366 LYS 200 GLN 202 +367 LYS 200 GLU 203 +368 MET 201 GLU 203 +369 MET 201 LEU 204 +370 MET 201 ALA 205 +371 GLN 202 LEU 204 +372 GLN 202 ALA 205 +373 GLU 203 ALA 205 +374 GLU 203 GLN 206 +375 LEU 204 GLN 206 +376 LEU 204 VAL 207 +377 ALA 205 VAL 207 +378 ALA 205 SER 208 +379 GLN 206 SER 208 +380 VAL 207 GLN 209 +381 SER 208 LYS 210 +382 SER 208 LEU 211 +383 GLN 209 LEU 211 +384 GLN 209 MET 212 +385 LYS 210 MET 212 +386 LYS 210 GLU 213 +387 LYS 210 ILE 214 +388 LEU 211 GLU 213 +389 LEU 211 ILE 214 +390 LEU 211 ALA 215 +391 MET 212 ILE 214 +392 MET 212 ALA 215 +393 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -214.810099311707 + VDW energy between peptide-group centers: -369.380701665517 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.64572 + 2 VAL 7 ASN 28 -0.61928 + 3 VAL 7 THR 29 -0.66343 + 4 THR 8 LYS 27 -0.33940 + 5 PRO 9 LYS 27 -0.41006 + 6 LEU 10 ALA 26 -0.48325 + 7 LEU 10 GLN 55 -0.64875 + 8 LEU 10 GLY 56 -0.41748 + 9 SER 11 ILE 25 -0.67694 + 10 SER 11 GLN 55 -1.37877 + 11 LEU 12 THR 23 -0.47287 + 12 LEU 12 LEU 24 -0.43813 + 13 LEU 12 LEU 54 -0.46918 + 14 GLY 13 VAL 53 -0.54990 + 15 GLU 15 GLY 19 -0.74618 + 16 GLU 15 VAL 20 -0.80197 + 17 THR 16 GLY 18 -1.61659 + 18 THR 16 LEU 221 -0.30608 + 19 GLY 19 ARG 60 -0.60190 + 20 VAL 20 LYS 59 -0.47992 + 21 VAL 20 ARG 60 -0.69739 + 22 ALA 26 ASN 28 -0.56735 + 23 PRO 32 ILE 91 -0.47564 + 24 THR 33 ASP 90 -0.52181 + 25 LYS 34 THR 88 -0.34152 + 26 LYS 34 PHE 89 -0.40466 + 27 HIS 35 THR 88 -0.49974 + 28 SER 36 VAL 87 -0.66217 + 29 PHE 39 ARG 219 -0.88560 + 30 THR 41 ARG 80 -0.32607 + 31 ALA 42 ARG 80 -0.31403 + 32 GLU 43 ASN 45 -0.60525 + 33 GLU 43 PRO 79 -0.80007 + 34 ASP 44 ALA 78 -0.32206 + 35 SER 47 ASP 73 -0.33832 + 36 SER 47 GLY 74 -0.42341 + 37 ALA 48 LEU 72 -0.58764 + 38 VAL 49 ASN 71 -0.41704 + 39 VAL 49 THR 223 -0.69658 + 40 SER 50 PHE 70 -0.59859 + 41 ILE 51 GLN 69 -0.64585 + 42 HIS 52 GLY 68 -0.77137 + 43 VAL 53 SER 66 -1.21003 + 44 LEU 54 ASN 64 -0.41785 + 45 LEU 54 LYS 65 -0.62290 + 46 ARG 60 ALA 62 -1.07048 + 47 ALA 61 ASP 63 -0.92091 + 48 PRO 79 GLY 81 -0.57623 + 49 ILE 85 ALA 101 -0.56728 + 50 ILE 85 LYS 102 -0.30032 + 51 GLU 86 ALA 101 -0.38871 + 52 PHE 89 HIS 98 -0.50226 + 53 ASP 90 LEU 97 -0.69796 + 54 ILE 91 GLY 95 -0.42536 + 55 ILE 91 ILE 96 -0.43789 + 56 ASP 92 ASP 94 -1.04268 + 57 ILE 96 ILE 114 -0.34254 + 58 LEU 97 THR 113 -0.51301 + 59 HIS 98 ILE 112 -0.54427 + 60 VAL 99 LYS 111 -0.51102 + 61 SER 100 GLU 109 -0.44002 + 62 SER 100 GLN 110 -0.56320 + 63 ALA 101 LYS 108 -0.31325 + 64 ALA 101 GLU 109 -0.38337 + 65 LYS 102 GLY 107 -1.06771 + 66 ASP 103 ASN 105 -0.53738 + 67 LYS 115 SER 117 -0.94613 + 68 LEU 120 GLU 124 -0.44519 + 69 ASN 121 ASP 123 -1.33723 + 70 ASN 121 GLU 124 -0.76429 + 71 GLU 122 GLU 124 -1.64112 + 72 GLU 122 ILE 125 -0.40474 + 73 ASP 123 ILE 125 -0.68653 + 74 GLU 124 GLN 126 -1.09455 + 75 GLU 124 LYS 127 -0.46252 + 76 ILE 125 LYS 127 -1.45493 + 77 ILE 125 MET 128 -0.51460 + 78 GLN 126 MET 128 -1.71715 + 79 GLN 126 VAL 129 -1.04488 + 80 LYS 127 VAL 129 -1.87536 + 81 LYS 127 ARG 130 -0.74168 + 82 MET 128 ARG 130 -0.99521 + 83 MET 128 ASP 131 -0.48863 + 84 VAL 129 ASP 131 -0.93794 + 85 ASP 131 GLU 133 -1.26628 + 86 ASP 131 ALA 134 -0.44158 + 87 ALA 132 ALA 134 -1.02283 + 88 ALA 132 ASN 135 -0.69985 + 89 GLU 133 ASN 135 -1.68444 + 90 ASN 135 GLU 137 -1.10504 + 91 ASN 135 ALA 138 -0.45123 + 92 ALA 136 ALA 138 -1.18288 + 93 ALA 136 ASP 139 -0.68186 + 94 GLU 137 ASP 139 -2.38114 + 95 GLU 137 ARG 140 -0.85434 + 96 ALA 138 ARG 140 -1.36653 + 97 ALA 138 LYS 141 -0.66033 + 98 ASP 139 LYS 141 -1.23956 + 99 ARG 140 PHE 142 -0.50654 +100 ARG 140 GLU 143 -0.32111 +101 LYS 141 GLU 143 -1.26874 +102 LYS 141 GLU 144 -0.40595 +103 PHE 142 GLU 144 -0.94461 +104 PHE 142 LEU 145 -0.47177 +105 GLU 143 LEU 145 -1.84207 +106 GLU 143 VAL 146 -0.54326 +107 GLU 144 VAL 146 -0.83508 +108 GLU 144 GLN 147 -0.39878 +109 LEU 145 GLN 147 -1.11450 +110 VAL 146 THR 148 -0.55481 +111 VAL 146 ARG 149 -0.33556 +112 GLN 147 ARG 149 -1.02418 +113 GLN 147 ASN 150 -0.47589 +114 THR 148 ASN 150 -1.21891 +115 THR 148 GLN 151 -0.41606 +116 ARG 149 GLN 151 -1.91053 +117 ARG 149 GLY 152 -0.63765 +118 ASN 150 GLY 152 -1.02973 +119 ASN 150 ASP 153 -0.33785 +120 GLN 151 ASP 153 -1.08881 +121 GLN 151 HIS 154 -0.54772 +122 GLY 152 HIS 154 -2.17409 +123 GLY 152 LEU 155 -0.76480 +124 ASP 153 LEU 155 -1.22402 +125 ASP 153 LEU 156 -0.50029 +126 HIS 154 LEU 156 -0.90243 +127 HIS 154 HIS 157 -0.43409 +128 LEU 155 HIS 157 -0.86583 +129 LEU 155 SER 158 -0.52342 +130 LEU 156 SER 158 -1.09854 +131 LEU 156 THR 159 -0.55136 +132 HIS 157 THR 159 -0.99113 +133 SER 158 ARG 160 -0.63926 +134 SER 158 LYS 161 -0.41223 +135 THR 159 LYS 161 -1.15242 +136 THR 159 GLN 162 -0.32066 +137 ARG 160 GLN 162 -0.64046 +138 LYS 161 VAL 163 -0.92515 +139 GLN 162 GLU 164 -0.52447 +140 VAL 163 GLU 165 -0.93977 +141 VAL 163 ALA 166 -0.51008 +142 GLU 164 ALA 166 -2.05773 +143 ALA 166 ASP 168 -1.06348 +144 ALA 166 LYS 169 -0.46638 +145 GLY 167 LYS 169 -0.72056 +146 PRO 171 ASP 173 -1.22522 +147 PRO 171 ASP 174 -0.61981 +148 ALA 172 ASP 174 -1.26698 +149 ALA 172 LYS 175 -0.40828 +150 ASP 173 LYS 175 -0.78570 +151 ASP 174 THR 176 -0.78749 +152 LYS 175 ALA 177 -0.71729 +153 LYS 175 ILE 178 -0.35194 +154 THR 176 ILE 178 -0.84584 +155 THR 176 GLU 179 -0.42892 +156 ALA 177 GLU 179 -1.16840 +157 ALA 177 SER 180 -0.60018 +158 ILE 178 SER 180 -1.33873 +159 ILE 178 ALA 181 -0.63684 +160 GLU 179 ALA 181 -1.02462 +161 GLU 179 LEU 182 -0.39634 +162 SER 180 LEU 182 -1.01044 +163 SER 180 THR 183 -0.38703 +164 ALA 181 THR 183 -1.08181 +165 ALA 181 ALA 184 -0.49654 +166 LEU 182 ALA 184 -1.16948 +167 LEU 182 LEU 185 -0.50213 +168 THR 183 LEU 185 -1.14809 +169 THR 183 GLU 186 -0.42049 +170 ALA 184 GLU 186 -1.08102 +171 ALA 184 THR 187 -0.48046 +172 LEU 185 THR 187 -1.14971 +173 LEU 185 ALA 188 -0.45001 +174 GLU 186 ALA 188 -0.96148 +175 GLU 186 LEU 189 -0.35159 +176 THR 187 LEU 189 -1.19595 +177 ALA 188 LYS 190 -0.87315 +178 ASP 193 ALA 195 -1.05915 +179 ASP 193 ALA 196 -0.38064 +180 LYS 194 ALA 196 -1.00368 +181 LYS 194 ILE 197 -0.56071 +182 ALA 195 ILE 197 -1.35931 +183 ALA 195 GLU 198 -0.72723 +184 ALA 196 GLU 198 -1.40880 +185 ALA 196 ALA 199 -0.31401 +186 ILE 197 ALA 199 -0.59777 +187 ILE 197 LYS 200 -0.33049 +188 GLU 198 LYS 200 -1.05709 +189 GLU 198 MET 201 -0.44989 +190 ALA 199 MET 201 -1.25939 +191 ALA 199 GLN 202 -0.66792 +192 LYS 200 GLN 202 -2.13074 +193 LYS 200 GLU 203 -0.59445 +194 MET 201 GLU 203 -0.91827 +195 MET 201 LEU 204 -0.38831 +196 GLN 202 LEU 204 -1.09166 +197 GLN 202 ALA 205 -0.55960 +198 GLU 203 ALA 205 -1.20465 +199 GLU 203 GLN 206 -0.41150 +200 LEU 204 GLN 206 -1.07297 +201 LEU 204 VAL 207 -0.46669 +202 ALA 205 VAL 207 -0.74243 +203 SER 208 LYS 210 -0.81435 +204 SER 208 LEU 211 -0.31707 +205 GLN 209 LEU 211 -0.73526 +206 GLN 209 MET 212 -0.36388 +207 LYS 210 MET 212 -1.41893 +208 LYS 210 GLU 213 -0.53094 +209 LEU 211 GLU 213 -1.26257 +210 LEU 211 ILE 214 -0.63849 +211 MET 212 ILE 214 -1.17476 +212 MET 212 ALA 215 -0.49427 +213 GLU 213 ALA 215 -0.86463 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.64572 + 2 VAL 7 THR 29 -0.66343 + 3 PRO 9 LYS 27 -0.41006 + 4 LEU 10 ALA 26 -0.48325 + 5 LEU 10 GLY 56 -0.41748 + 6 SER 11 ILE 25 -0.67694 + 7 SER 11 GLN 55 -1.37877 + 8 LEU 12 THR 23 -0.47287 + 9 LEU 12 LEU 54 -0.46918 + 10 GLY 13 VAL 53 -0.54990 + 11 GLU 15 VAL 20 -0.80197 + 12 THR 16 GLY 18 -1.61659 + 13 THR 16 LEU 221 -0.30608 + 14 VAL 20 ARG 60 -0.69739 + 15 ALA 26 ASN 28 -0.56735 + 16 PRO 32 ILE 91 -0.47564 + 17 THR 33 ASP 90 -0.52181 + 18 LYS 34 PHE 89 -0.40466 + 19 HIS 35 THR 88 -0.49974 + 20 SER 36 VAL 87 -0.66217 + 21 PHE 39 ARG 219 -0.88560 + 22 THR 41 ARG 80 -0.32607 + 23 GLU 43 ASN 45 -0.60525 + 24 GLU 43 PRO 79 -0.80007 + 25 ASP 44 ALA 78 -0.32206 + 26 SER 47 GLY 74 -0.42341 + 27 ALA 48 LEU 72 -0.58764 + 28 VAL 49 ASN 71 -0.41704 + 29 VAL 49 THR 223 -0.69658 + 30 SER 50 PHE 70 -0.59859 + 31 ILE 51 GLN 69 -0.64585 + 32 HIS 52 GLY 68 -0.77137 + 33 VAL 53 SER 66 -1.21003 + 34 LEU 54 LYS 65 -0.62290 + 35 ARG 60 ALA 62 -1.07048 + 36 ALA 61 ASP 63 -0.92091 + 37 PRO 79 GLY 81 -0.57623 + 38 ILE 85 ALA 101 -0.56728 + 39 PHE 89 HIS 98 -0.50226 + 40 ASP 90 LEU 97 -0.69796 + 41 ILE 91 ILE 96 -0.43789 + 42 ASP 92 ASP 94 -1.04268 + 43 ILE 96 ILE 114 -0.34254 + 44 LEU 97 THR 113 -0.51301 + 45 HIS 98 ILE 112 -0.54427 + 46 VAL 99 LYS 111 -0.51102 + 47 SER 100 GLN 110 -0.56320 + 48 ALA 101 GLU 109 -0.38337 + 49 LYS 102 GLY 107 -1.06771 + 50 ASP 103 ASN 105 -0.53738 + 51 LYS 115 SER 117 -0.94613 + 52 LEU 120 GLU 124 -0.44519 + 53 ASN 121 ASP 123 -1.33723 + 54 ASN 121 GLU 124 -0.76429 + 55 GLU 122 GLU 124 -1.64112 + 56 GLU 122 ILE 125 -0.40474 + 57 ASP 123 ILE 125 -0.68653 + 58 GLU 124 GLN 126 -1.09455 + 59 GLU 124 LYS 127 -0.46252 + 60 ILE 125 LYS 127 -1.45493 + 61 ILE 125 MET 128 -0.51460 + 62 GLN 126 MET 128 -1.71715 + 63 GLN 126 VAL 129 -1.04488 + 64 LYS 127 VAL 129 -1.87536 + 65 LYS 127 ARG 130 -0.74168 + 66 MET 128 ARG 130 -0.99521 + 67 MET 128 ASP 131 -0.48863 + 68 VAL 129 ASP 131 -0.93794 + 69 ASP 131 GLU 133 -1.26628 + 70 ASP 131 ALA 134 -0.44158 + 71 ALA 132 ALA 134 -1.02283 + 72 ALA 132 ASN 135 -0.69985 + 73 GLU 133 ASN 135 -1.68444 + 74 ASN 135 GLU 137 -1.10504 + 75 ASN 135 ALA 138 -0.45123 + 76 ALA 136 ALA 138 -1.18288 + 77 ALA 136 ASP 139 -0.68186 + 78 GLU 137 ASP 139 -2.38114 + 79 GLU 137 ARG 140 -0.85434 + 80 ALA 138 ARG 140 -1.36653 + 81 ALA 138 LYS 141 -0.66033 + 82 ASP 139 LYS 141 -1.23956 + 83 ARG 140 PHE 142 -0.50654 + 84 ARG 140 GLU 143 -0.32111 + 85 LYS 141 GLU 143 -1.26874 + 86 LYS 141 GLU 144 -0.40595 + 87 PHE 142 GLU 144 -0.94461 + 88 PHE 142 LEU 145 -0.47177 + 89 GLU 143 LEU 145 -1.84207 + 90 GLU 143 VAL 146 -0.54326 + 91 GLU 144 VAL 146 -0.83508 + 92 GLU 144 GLN 147 -0.39878 + 93 LEU 145 GLN 147 -1.11450 + 94 VAL 146 THR 148 -0.55481 + 95 VAL 146 ARG 149 -0.33556 + 96 GLN 147 ARG 149 -1.02418 + 97 GLN 147 ASN 150 -0.47589 + 98 THR 148 ASN 150 -1.21891 + 99 THR 148 GLN 151 -0.41606 +100 ARG 149 GLN 151 -1.91053 +101 ARG 149 GLY 152 -0.63765 +102 ASN 150 GLY 152 -1.02973 +103 ASN 150 ASP 153 -0.33785 +104 GLN 151 ASP 153 -1.08881 +105 GLN 151 HIS 154 -0.54772 +106 GLY 152 HIS 154 -2.17409 +107 GLY 152 LEU 155 -0.76480 +108 ASP 153 LEU 155 -1.22402 +109 ASP 153 LEU 156 -0.50029 +110 HIS 154 LEU 156 -0.90243 +111 HIS 154 HIS 157 -0.43409 +112 LEU 155 HIS 157 -0.86583 +113 LEU 155 SER 158 -0.52342 +114 LEU 156 SER 158 -1.09854 +115 LEU 156 THR 159 -0.55136 +116 HIS 157 THR 159 -0.99113 +117 SER 158 ARG 160 -0.63926 +118 SER 158 LYS 161 -0.41223 +119 THR 159 LYS 161 -1.15242 +120 THR 159 GLN 162 -0.32066 +121 ARG 160 GLN 162 -0.64046 +122 LYS 161 VAL 163 -0.92515 +123 GLN 162 GLU 164 -0.52447 +124 VAL 163 GLU 165 -0.93977 +125 VAL 163 ALA 166 -0.51008 +126 GLU 164 ALA 166 -2.05773 +127 ALA 166 ASP 168 -1.06348 +128 ALA 166 LYS 169 -0.46638 +129 GLY 167 LYS 169 -0.72056 +130 PRO 171 ASP 173 -1.22522 +131 PRO 171 ASP 174 -0.61981 +132 ALA 172 ASP 174 -1.26698 +133 ALA 172 LYS 175 -0.40828 +134 ASP 173 LYS 175 -0.78570 +135 ASP 174 THR 176 -0.78749 +136 LYS 175 ALA 177 -0.71729 +137 LYS 175 ILE 178 -0.35194 +138 THR 176 ILE 178 -0.84584 +139 THR 176 GLU 179 -0.42892 +140 ALA 177 GLU 179 -1.16840 +141 ALA 177 SER 180 -0.60018 +142 ILE 178 SER 180 -1.33873 +143 ILE 178 ALA 181 -0.63684 +144 GLU 179 ALA 181 -1.02462 +145 GLU 179 LEU 182 -0.39634 +146 SER 180 LEU 182 -1.01044 +147 SER 180 THR 183 -0.38703 +148 ALA 181 THR 183 -1.08181 +149 ALA 181 ALA 184 -0.49654 +150 LEU 182 ALA 184 -1.16948 +151 LEU 182 LEU 185 -0.50213 +152 THR 183 LEU 185 -1.14809 +153 THR 183 GLU 186 -0.42049 +154 ALA 184 GLU 186 -1.08102 +155 ALA 184 THR 187 -0.48046 +156 LEU 185 THR 187 -1.14971 +157 LEU 185 ALA 188 -0.45001 +158 GLU 186 ALA 188 -0.96148 +159 GLU 186 LEU 189 -0.35159 +160 THR 187 LEU 189 -1.19595 +161 ALA 188 LYS 190 -0.87315 +162 ASP 193 ALA 195 -1.05915 +163 ASP 193 ALA 196 -0.38064 +164 LYS 194 ALA 196 -1.00368 +165 LYS 194 ILE 197 -0.56071 +166 ALA 195 ILE 197 -1.35931 +167 ALA 195 GLU 198 -0.72723 +168 ALA 196 GLU 198 -1.40880 +169 ALA 196 ALA 199 -0.31401 +170 ILE 197 ALA 199 -0.59777 +171 ILE 197 LYS 200 -0.33049 +172 GLU 198 LYS 200 -1.05709 +173 GLU 198 MET 201 -0.44989 +174 ALA 199 MET 201 -1.25939 +175 ALA 199 GLN 202 -0.66792 +176 LYS 200 GLN 202 -2.13074 +177 LYS 200 GLU 203 -0.59445 +178 MET 201 GLU 203 -0.91827 +179 MET 201 LEU 204 -0.38831 +180 GLN 202 LEU 204 -1.09166 +181 GLN 202 ALA 205 -0.55960 +182 GLU 203 ALA 205 -1.20465 +183 GLU 203 GLN 206 -0.41150 +184 LEU 204 GLN 206 -1.07297 +185 LEU 204 VAL 207 -0.46669 +186 ALA 205 VAL 207 -0.74243 +187 SER 208 LYS 210 -0.81435 +188 SER 208 LEU 211 -0.31707 +189 GLN 209 LEU 211 -0.73526 +190 GLN 209 MET 212 -0.36388 +191 LYS 210 MET 212 -1.41893 +192 LYS 210 GLU 213 -0.53094 +193 LEU 211 GLU 213 -1.26257 +194 LEU 211 ILE 214 -0.63849 +195 MET 212 ILE 214 -1.17476 +196 MET 212 ALA 215 -0.49427 +197 GLU 213 ALA 215 -0.86463 +Helix 1 123 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 88 91 98 95 +antiparallel beta 6 95 101 114 108 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 89 92 99 96 + beta 96 102 115 109 + helix 124 133 + helix 136 143 + helix 146 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.427087908557888 1 + roznica 0.424248368848250 1 + roznica 0.421475824284827 1 + roznica 0.418771146892660 1 + roznica 0.416135271196682 1 + roznica 0.413569155330648 1 + roznica 0.411073743071596 1 + roznica 0.408649927334959 1 + roznica 0.406298515183154 1 + roznica 0.404020194643201 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 LEU 5 THR 30 + 3 ASP 6 THR 29 + 4 ASP 6 THR 30 + 5 VAL 7 PRO 9 + 6 VAL 7 LYS 27 + 7 VAL 7 ASN 28 + 8 VAL 7 THR 29 + 9 VAL 7 THR 30 + 10 THR 8 LEU 10 + 11 THR 8 LYS 27 + 12 THR 8 ASN 28 + 13 PRO 9 LYS 27 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 220 + 47 GLU 15 LEU 221 + 48 THR 16 GLY 18 + 49 THR 16 GLY 19 + 50 THR 16 LEU 220 + 51 THR 16 LEU 221 + 52 MET 17 GLY 19 + 53 GLY 19 LYS 59 + 54 GLY 19 ARG 60 + 55 GLY 19 ALA 61 + 56 VAL 20 LYS 59 + 57 VAL 20 ARG 60 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 PRO 32 ASP 92 + 67 THR 33 PHE 89 + 68 THR 33 ASP 90 + 69 LYS 34 THR 88 + 70 LYS 34 PHE 89 + 71 HIS 35 VAL 87 + 72 HIS 35 THR 88 + 73 SER 36 GLU 86 + 74 SER 36 VAL 87 + 75 GLN 37 GLU 86 + 76 VAL 38 ASN 218 + 77 VAL 38 ARG 219 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ASN 218 + 81 PHE 39 ARG 219 + 82 PHE 39 LEU 220 + 83 SER 40 ARG 80 + 84 SER 40 GLY 81 + 85 SER 40 MET 82 + 86 SER 40 PRO 83 + 87 SER 40 ARG 219 + 88 SER 40 LEU 220 + 89 THR 41 GLU 43 + 90 THR 41 ARG 80 + 91 THR 41 LEU 220 + 92 THR 41 LEU 221 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 PRO 79 + 96 GLU 43 ARG 80 + 97 ASP 44 GLN 46 + 98 ASP 44 PRO 77 + 99 ASP 44 ALA 78 +100 ASP 44 PRO 79 +101 ASN 45 SER 47 +102 ASN 45 PRO 77 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 SER 47 ILE 75 +106 ALA 48 ASN 71 +107 ALA 48 LEU 72 +108 ALA 48 ASP 73 +109 ALA 48 THR 223 +110 VAL 49 PHE 70 +111 VAL 49 ASN 71 +112 VAL 49 LEU 72 +113 VAL 49 LEU 222 +114 VAL 49 THR 223 +115 SER 50 GLN 69 +116 SER 50 PHE 70 +117 SER 50 ASN 71 +118 ILE 51 GLY 68 +119 ILE 51 GLN 69 +120 HIS 52 SER 66 +121 HIS 52 LEU 67 +122 HIS 52 GLY 68 +123 HIS 52 GLN 69 +124 VAL 53 LYS 65 +125 VAL 53 SER 66 +126 VAL 53 LEU 67 +127 LEU 54 ASN 64 +128 LEU 54 LYS 65 +129 LEU 54 SER 66 +130 GLN 55 ASN 64 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 LEU 72 GLY 74 +140 ILE 75 PRO 77 +141 ALA 78 ARG 80 +142 PRO 79 GLY 81 +143 ARG 80 MET 82 +144 GLY 81 PRO 83 +145 PRO 83 ILE 85 +146 GLN 84 GLU 86 +147 GLN 84 LYS 102 +148 ILE 85 ALA 101 +149 ILE 85 LYS 102 +150 GLU 86 SER 100 +151 GLU 86 ALA 101 +152 VAL 87 SER 100 +153 THR 88 HIS 98 +154 THR 88 VAL 99 +155 PHE 89 LEU 97 +156 PHE 89 HIS 98 +157 ASP 90 ILE 96 +158 ASP 90 LEU 97 +159 ILE 91 ALA 93 +160 ILE 91 ASP 94 +161 ILE 91 GLY 95 +162 ILE 91 ILE 96 +163 ILE 91 LEU 97 +164 ASP 92 ASP 94 +165 ASP 92 GLY 95 +166 ALA 93 GLY 95 +167 ASP 94 ILE 96 +168 GLY 95 LYS 115 +169 ILE 96 THR 113 +170 ILE 96 ILE 114 +171 ILE 96 LYS 115 +172 LEU 97 ILE 112 +173 LEU 97 THR 113 +174 HIS 98 LYS 111 +175 HIS 98 ILE 112 +176 HIS 98 THR 113 +177 VAL 99 GLN 110 +178 VAL 99 LYS 111 +179 SER 100 GLU 109 +180 SER 100 GLN 110 +181 ALA 101 LYS 108 +182 ALA 101 GLU 109 +183 LYS 102 LYS 104 +184 LYS 102 ASN 105 +185 LYS 102 SER 106 +186 LYS 102 GLY 107 +187 LYS 102 LYS 108 +188 ASP 103 ASN 105 +189 ASP 103 SER 106 +190 LYS 104 SER 106 +191 ASN 105 GLY 107 +192 SER 106 LYS 108 +193 ILE 114 ALA 116 +194 ILE 114 SER 117 +195 LYS 115 SER 117 +196 ALA 116 SER 118 +197 LEU 120 GLU 122 +198 LEU 120 ASP 123 +199 LEU 120 GLU 124 +200 ASN 121 ASP 123 +201 ASN 121 GLU 124 +202 GLU 122 GLU 124 +203 GLU 122 ILE 125 +204 ASP 123 ILE 125 +205 ASP 123 GLN 126 +206 GLU 124 GLN 126 +207 GLU 124 LYS 127 +208 ILE 125 LYS 127 +209 ILE 125 MET 128 +210 ILE 125 VAL 129 +211 GLN 126 MET 128 +212 GLN 126 VAL 129 +213 GLN 126 ARG 130 +214 LYS 127 VAL 129 +215 LYS 127 ARG 130 +216 LYS 127 ASP 131 +217 MET 128 ARG 130 +218 MET 128 ASP 131 +219 VAL 129 ASP 131 +220 VAL 129 ALA 132 +221 ARG 130 ALA 132 +222 ARG 130 GLU 133 +223 ASP 131 GLU 133 +224 ASP 131 ALA 134 +225 ASP 131 ASN 135 +226 ALA 132 ALA 134 +227 ALA 132 ASN 135 +228 GLU 133 ASN 135 +229 ALA 134 ALA 136 +230 ASN 135 GLU 137 +231 ASN 135 ALA 138 +232 ALA 136 ALA 138 +233 ALA 136 ASP 139 +234 ALA 136 ARG 140 +235 GLU 137 ASP 139 +236 GLU 137 ARG 140 +237 GLU 137 LYS 141 +238 ALA 138 ARG 140 +239 ALA 138 LYS 141 +240 ALA 138 PHE 142 +241 ASP 139 LYS 141 +242 ASP 139 PHE 142 +243 ARG 140 PHE 142 +244 ARG 140 GLU 143 +245 LYS 141 GLU 143 +246 LYS 141 GLU 144 +247 PHE 142 GLU 144 +248 PHE 142 LEU 145 +249 GLU 143 LEU 145 +250 GLU 143 VAL 146 +251 GLU 143 GLN 147 +252 GLU 144 VAL 146 +253 GLU 144 GLN 147 +254 LEU 145 GLN 147 +255 LEU 145 THR 148 +256 VAL 146 THR 148 +257 VAL 146 ARG 149 +258 VAL 146 ASN 150 +259 GLN 147 ARG 149 +260 GLN 147 ASN 150 +261 THR 148 ASN 150 +262 THR 148 GLN 151 +263 ARG 149 GLN 151 +264 ARG 149 GLY 152 +265 ASN 150 GLY 152 +266 ASN 150 ASP 153 +267 GLN 151 ASP 153 +268 GLN 151 HIS 154 +269 GLN 151 LEU 155 +270 GLY 152 HIS 154 +271 GLY 152 LEU 155 +272 GLY 152 LEU 156 +273 ASP 153 LEU 155 +274 ASP 153 LEU 156 +275 ASP 153 HIS 157 +276 HIS 154 LEU 156 +277 HIS 154 HIS 157 +278 HIS 154 SER 158 +279 LEU 155 HIS 157 +280 LEU 155 SER 158 +281 LEU 155 THR 159 +282 LEU 156 SER 158 +283 LEU 156 THR 159 +284 HIS 157 THR 159 +285 HIS 157 ARG 160 +286 SER 158 ARG 160 +287 SER 158 LYS 161 +288 SER 158 GLN 162 +289 THR 159 LYS 161 +290 THR 159 GLN 162 +291 ARG 160 GLN 162 +292 ARG 160 VAL 163 +293 LYS 161 VAL 163 +294 LYS 161 GLU 164 +295 GLN 162 GLU 164 +296 GLN 162 GLU 165 +297 VAL 163 GLU 165 +298 VAL 163 ALA 166 +299 GLU 164 ALA 166 +300 GLU 165 GLY 167 +301 ALA 166 ASP 168 +302 ALA 166 LYS 169 +303 GLY 167 LYS 169 +304 ASP 168 LEU 170 +305 LEU 170 ALA 172 +306 LEU 170 ASP 173 +307 LEU 170 ASP 174 +308 PRO 171 ASP 173 +309 PRO 171 ASP 174 +310 PRO 171 LYS 175 +311 ALA 172 ASP 174 +312 ALA 172 LYS 175 +313 ASP 173 LYS 175 +314 ASP 173 THR 176 +315 ASP 174 THR 176 +316 ASP 174 ALA 177 +317 LYS 175 ALA 177 +318 LYS 175 ILE 178 +319 THR 176 ILE 178 +320 THR 176 GLU 179 +321 ALA 177 GLU 179 +322 ALA 177 SER 180 +323 ALA 177 ALA 181 +324 ILE 178 SER 180 +325 ILE 178 ALA 181 +326 ILE 178 LEU 182 +327 GLU 179 ALA 181 +328 GLU 179 LEU 182 +329 SER 180 LEU 182 +330 SER 180 THR 183 +331 ALA 181 THR 183 +332 ALA 181 ALA 184 +333 ALA 181 LEU 185 +334 LEU 182 ALA 184 +335 LEU 182 LEU 185 +336 THR 183 LEU 185 +337 THR 183 GLU 186 +338 ALA 184 GLU 186 +339 ALA 184 THR 187 +340 LEU 185 THR 187 +341 LEU 185 ALA 188 +342 GLU 186 ALA 188 +343 GLU 186 LEU 189 +344 THR 187 LEU 189 +345 THR 187 LYS 190 +346 ALA 188 LYS 190 +347 LEU 189 GLY 191 +348 GLY 191 ASP 193 +349 GLU 192 LYS 194 +350 ASP 193 ALA 195 +351 ASP 193 ALA 196 +352 LYS 194 ALA 196 +353 LYS 194 ILE 197 +354 LYS 194 GLU 198 +355 ALA 195 ILE 197 +356 ALA 195 GLU 198 +357 ALA 196 GLU 198 +358 ALA 196 ALA 199 +359 ILE 197 ALA 199 +360 ILE 197 LYS 200 +361 GLU 198 LYS 200 +362 GLU 198 MET 201 +363 ALA 199 MET 201 +364 ALA 199 GLN 202 +365 LYS 200 GLN 202 +366 LYS 200 GLU 203 +367 MET 201 GLU 203 +368 MET 201 LEU 204 +369 MET 201 ALA 205 +370 GLN 202 LEU 204 +371 GLN 202 ALA 205 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 ALA 205 SER 208 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.640946850285 + VDW energy between peptide-group centers: -386.775169865741 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.63045 + 2 VAL 7 ASN 28 -0.63399 + 3 VAL 7 THR 29 -0.65865 + 4 THR 8 LYS 27 -0.34598 + 5 PRO 9 LYS 27 -0.42023 + 6 LEU 10 ALA 26 -0.47831 + 7 LEU 10 GLN 55 -0.62142 + 8 LEU 10 GLY 56 -0.39093 + 9 SER 11 ILE 25 -0.68895 + 10 SER 11 GLN 55 -1.25880 + 11 LEU 12 THR 23 -0.47756 + 12 LEU 12 LEU 24 -0.45348 + 13 LEU 12 LEU 54 -0.48392 + 14 GLY 13 VAL 53 -0.55119 + 15 GLU 15 GLY 19 -0.80123 + 16 GLU 15 VAL 20 -0.79170 + 17 THR 16 GLY 18 -1.49025 + 18 THR 16 LEU 221 -0.31809 + 19 GLY 19 ARG 60 -0.61005 + 20 VAL 20 LYS 59 -0.46812 + 21 VAL 20 ARG 60 -0.69199 + 22 ALA 26 ASN 28 -0.54826 + 23 PRO 32 ILE 91 -0.48210 + 24 THR 33 ASP 90 -0.51423 + 25 LYS 34 THR 88 -0.32956 + 26 LYS 34 PHE 89 -0.41696 + 27 HIS 35 THR 88 -0.51102 + 28 SER 36 VAL 87 -0.61582 + 29 PHE 39 ARG 219 -0.89567 + 30 THR 41 ARG 80 -0.32649 + 31 GLU 43 ASN 45 -0.64988 + 32 GLU 43 PRO 79 -0.63742 + 33 ASP 44 ALA 78 -0.32254 + 34 SER 47 ASP 73 -0.33677 + 35 SER 47 GLY 74 -0.40366 + 36 ALA 48 LEU 72 -0.52107 + 37 VAL 49 ASN 71 -0.39261 + 38 VAL 49 THR 223 -0.69194 + 39 SER 50 PHE 70 -0.65083 + 40 ILE 51 GLN 69 -0.67033 + 41 HIS 52 GLY 68 -0.75330 + 42 VAL 53 SER 66 -1.19036 + 43 LEU 54 ASN 64 -0.41832 + 44 LEU 54 LYS 65 -0.61357 + 45 ARG 60 ALA 62 -1.05449 + 46 ALA 61 ASP 63 -0.90873 + 47 PRO 79 GLY 81 -0.56932 + 48 ILE 85 ALA 101 -0.56904 + 49 GLU 86 ALA 101 -0.34582 + 50 PHE 89 HIS 98 -0.48360 + 51 ASP 90 LEU 97 -0.71121 + 52 ILE 91 GLY 95 -0.42596 + 53 ILE 91 ILE 96 -0.43261 + 54 ASP 92 ASP 94 -1.00075 + 55 ILE 96 ILE 114 -0.34566 + 56 LEU 97 THR 113 -0.51645 + 57 HIS 98 ILE 112 -0.54005 + 58 VAL 99 LYS 111 -0.48676 + 59 SER 100 GLU 109 -0.44744 + 60 SER 100 GLN 110 -0.54888 + 61 ALA 101 LYS 108 -0.35824 + 62 ALA 101 GLU 109 -0.34921 + 63 LYS 102 GLY 107 -1.05700 + 64 ASP 103 ASN 105 -0.53485 + 65 LYS 115 SER 117 -0.93469 + 66 LEU 120 GLU 124 -0.42508 + 67 ASN 121 ASP 123 -1.25714 + 68 ASN 121 GLU 124 -0.64262 + 69 GLU 122 GLU 124 -1.34070 + 70 GLU 122 ILE 125 -0.40961 + 71 ASP 123 ILE 125 -0.80538 + 72 ASP 123 GLN 126 -0.33405 + 73 GLU 124 GLN 126 -1.21372 + 74 GLU 124 LYS 127 -0.46452 + 75 ILE 125 LYS 127 -1.27594 + 76 ILE 125 MET 128 -0.48179 + 77 GLN 126 MET 128 -1.48684 + 78 GLN 126 VAL 129 -0.91737 + 79 LYS 127 VAL 129 -1.91478 + 80 LYS 127 ARG 130 -0.75036 + 81 MET 128 ARG 130 -1.01607 + 82 MET 128 ASP 131 -0.48978 + 83 VAL 129 ASP 131 -0.89836 + 84 ASP 131 GLU 133 -1.31803 + 85 ASP 131 ALA 134 -0.44900 + 86 ALA 132 ALA 134 -1.00688 + 87 ALA 132 ASN 135 -0.62281 + 88 GLU 133 ASN 135 -1.36532 + 89 ASN 135 GLU 137 -1.16226 + 90 ASN 135 ALA 138 -0.47165 + 91 ALA 136 ALA 138 -1.14669 + 92 ALA 136 ASP 139 -0.63671 + 93 GLU 137 ASP 139 -1.99528 + 94 GLU 137 ARG 140 -0.75602 + 95 ALA 138 ARG 140 -1.36379 + 96 ALA 138 LYS 141 -0.63962 + 97 ASP 139 LYS 141 -1.22645 + 98 ASP 139 PHE 142 -0.34018 + 99 ARG 140 PHE 142 -0.58228 +100 ARG 140 GLU 143 -0.35465 +101 LYS 141 GLU 143 -1.29918 +102 LYS 141 GLU 144 -0.40050 +103 PHE 142 GLU 144 -0.90984 +104 PHE 142 LEU 145 -0.44041 +105 GLU 143 LEU 145 -1.56328 +106 GLU 143 VAL 146 -0.49646 +107 GLU 144 VAL 146 -0.88790 +108 GLU 144 GLN 147 -0.39869 +109 LEU 145 GLN 147 -1.06146 +110 VAL 146 THR 148 -0.63332 +111 VAL 146 ARG 149 -0.37105 +112 GLN 147 ARG 149 -1.04142 +113 GLN 147 ASN 150 -0.47104 +114 THR 148 ASN 150 -1.15694 +115 THR 148 GLN 151 -0.38546 +116 ARG 149 GLN 151 -1.49523 +117 ARG 149 GLY 152 -0.55473 +118 ASN 150 GLY 152 -1.03103 +119 ASN 150 ASP 153 -0.34913 +120 GLN 151 ASP 153 -1.14273 +121 GLN 151 HIS 154 -0.58088 +122 GLY 152 HIS 154 -2.14928 +123 GLY 152 LEU 155 -0.77652 +124 ASP 153 LEU 155 -1.21365 +125 ASP 153 LEU 156 -0.50092 +126 HIS 154 LEU 156 -0.91659 +127 HIS 154 HIS 157 -0.43844 +128 LEU 155 HIS 157 -0.86095 +129 LEU 155 SER 158 -0.51540 +130 LEU 156 SER 158 -1.05864 +131 LEU 156 THR 159 -0.53069 +132 HIS 157 THR 159 -1.00155 +133 SER 158 ARG 160 -0.70846 +134 SER 158 LYS 161 -0.43790 +135 THR 159 LYS 161 -1.18083 +136 THR 159 GLN 162 -0.31440 +137 ARG 160 GLN 162 -0.63832 +138 LYS 161 VAL 163 -0.93418 +139 GLN 162 GLU 164 -0.63188 +140 VAL 163 GLU 165 -1.01289 +141 VAL 163 ALA 166 -0.49858 +142 GLU 164 ALA 166 -1.64419 +143 ALA 166 ASP 168 -1.07014 +144 ALA 166 LYS 169 -0.46276 +145 GLY 167 LYS 169 -0.69802 +146 PRO 171 ASP 173 -1.20831 +147 PRO 171 ASP 174 -0.61956 +148 ALA 172 ASP 174 -1.27135 +149 ALA 172 LYS 175 -0.41886 +150 ASP 173 LYS 175 -0.79901 +151 ASP 174 THR 176 -0.75171 +152 LYS 175 ALA 177 -0.73462 +153 LYS 175 ILE 178 -0.35487 +154 THR 176 ILE 178 -0.84129 +155 THR 176 GLU 179 -0.41806 +156 ALA 177 GLU 179 -1.13693 +157 ALA 177 SER 180 -0.59020 +158 ILE 178 SER 180 -1.31722 +159 ILE 178 ALA 181 -0.63487 +160 GLU 179 ALA 181 -1.05035 +161 GLU 179 LEU 182 -0.40333 +162 SER 180 LEU 182 -0.99315 +163 SER 180 THR 183 -0.38718 +164 ALA 181 THR 183 -1.05745 +165 ALA 181 ALA 184 -0.49484 +166 LEU 182 ALA 184 -1.17647 +167 LEU 182 LEU 185 -0.50460 +168 THR 183 LEU 185 -1.13739 +169 THR 183 GLU 186 -0.41615 +170 ALA 184 GLU 186 -1.05929 +171 ALA 184 THR 187 -0.47797 +172 LEU 185 THR 187 -1.14907 +173 LEU 185 ALA 188 -0.46070 +174 GLU 186 ALA 188 -0.99495 +175 GLU 186 LEU 189 -0.35353 +176 THR 187 LEU 189 -1.16877 +177 ALA 188 LYS 190 -0.84878 +178 ASP 193 ALA 195 -1.06415 +179 ASP 193 ALA 196 -0.38845 +180 LYS 194 ALA 196 -1.04371 +181 LYS 194 ILE 197 -0.56351 +182 ALA 195 ILE 197 -1.31889 +183 ALA 195 GLU 198 -0.70032 +184 ALA 196 GLU 198 -1.38240 +185 ALA 196 ALA 199 -0.32200 +186 ILE 197 ALA 199 -0.62073 +187 ILE 197 LYS 200 -0.35115 +188 GLU 198 LYS 200 -1.13280 +189 GLU 198 MET 201 -0.46371 +190 ALA 199 MET 201 -1.20096 +191 ALA 199 GLN 202 -0.64035 +192 LYS 200 GLN 202 -2.02159 +193 LYS 200 GLU 203 -0.56957 +194 MET 201 GLU 203 -0.90659 +195 MET 201 LEU 204 -0.39521 +196 GLN 202 LEU 204 -1.12547 +197 GLN 202 ALA 205 -0.56889 +198 GLU 203 ALA 205 -1.18846 +199 GLU 203 GLN 206 -0.40395 +200 LEU 204 GLN 206 -1.03104 +201 LEU 204 VAL 207 -0.45829 +202 ALA 205 VAL 207 -0.74384 +203 SER 208 LYS 210 -0.81792 +204 SER 208 LEU 211 -0.32677 +205 GLN 209 LEU 211 -0.75272 +206 GLN 209 MET 212 -0.36679 +207 LYS 210 MET 212 -1.38286 +208 LYS 210 GLU 213 -0.52003 +209 LEU 211 GLU 213 -1.23850 +210 LEU 211 ILE 214 -0.62367 +211 MET 212 ILE 214 -1.15544 +212 MET 212 ALA 215 -0.50161 +213 GLU 213 ALA 215 -0.89979 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.63045 + 2 VAL 7 THR 29 -0.65865 + 3 PRO 9 LYS 27 -0.42023 + 4 LEU 10 ALA 26 -0.47831 + 5 LEU 10 GLY 56 -0.39093 + 6 SER 11 ILE 25 -0.68895 + 7 SER 11 GLN 55 -1.25880 + 8 LEU 12 THR 23 -0.47756 + 9 LEU 12 LEU 54 -0.48392 + 10 GLY 13 VAL 53 -0.55119 + 11 GLU 15 GLY 19 -0.80123 + 12 THR 16 GLY 18 -1.49025 + 13 THR 16 LEU 221 -0.31809 + 14 VAL 20 ARG 60 -0.69199 + 15 ALA 26 ASN 28 -0.54826 + 16 PRO 32 ILE 91 -0.48210 + 17 THR 33 ASP 90 -0.51423 + 18 LYS 34 PHE 89 -0.41696 + 19 HIS 35 THR 88 -0.51102 + 20 SER 36 VAL 87 -0.61582 + 21 PHE 39 ARG 219 -0.89567 + 22 THR 41 ARG 80 -0.32649 + 23 GLU 43 ASN 45 -0.64988 + 24 GLU 43 PRO 79 -0.63742 + 25 ASP 44 ALA 78 -0.32254 + 26 SER 47 GLY 74 -0.40366 + 27 ALA 48 LEU 72 -0.52107 + 28 VAL 49 ASN 71 -0.39261 + 29 VAL 49 THR 223 -0.69194 + 30 SER 50 PHE 70 -0.65083 + 31 ILE 51 GLN 69 -0.67033 + 32 HIS 52 GLY 68 -0.75330 + 33 VAL 53 SER 66 -1.19036 + 34 LEU 54 LYS 65 -0.61357 + 35 ARG 60 ALA 62 -1.05449 + 36 ALA 61 ASP 63 -0.90873 + 37 PRO 79 GLY 81 -0.56932 + 38 ILE 85 ALA 101 -0.56904 + 39 PHE 89 HIS 98 -0.48360 + 40 ASP 90 LEU 97 -0.71121 + 41 ILE 91 ILE 96 -0.43261 + 42 ASP 92 ASP 94 -1.00075 + 43 ILE 96 ILE 114 -0.34566 + 44 LEU 97 THR 113 -0.51645 + 45 HIS 98 ILE 112 -0.54005 + 46 VAL 99 LYS 111 -0.48676 + 47 SER 100 GLN 110 -0.54888 + 48 ALA 101 LYS 108 -0.35824 + 49 LYS 102 GLY 107 -1.05700 + 50 ASP 103 ASN 105 -0.53485 + 51 LYS 115 SER 117 -0.93469 + 52 LEU 120 GLU 124 -0.42508 + 53 ASN 121 ASP 123 -1.25714 + 54 ASN 121 GLU 124 -0.64262 + 55 GLU 122 GLU 124 -1.34070 + 56 GLU 122 ILE 125 -0.40961 + 57 ASP 123 ILE 125 -0.80538 + 58 ASP 123 GLN 126 -0.33405 + 59 GLU 124 GLN 126 -1.21372 + 60 GLU 124 LYS 127 -0.46452 + 61 ILE 125 LYS 127 -1.27594 + 62 ILE 125 MET 128 -0.48179 + 63 GLN 126 MET 128 -1.48684 + 64 GLN 126 VAL 129 -0.91737 + 65 LYS 127 VAL 129 -1.91478 + 66 LYS 127 ARG 130 -0.75036 + 67 MET 128 ARG 130 -1.01607 + 68 MET 128 ASP 131 -0.48978 + 69 VAL 129 ASP 131 -0.89836 + 70 ASP 131 GLU 133 -1.31803 + 71 ASP 131 ALA 134 -0.44900 + 72 ALA 132 ALA 134 -1.00688 + 73 ALA 132 ASN 135 -0.62281 + 74 GLU 133 ASN 135 -1.36532 + 75 ASN 135 GLU 137 -1.16226 + 76 ASN 135 ALA 138 -0.47165 + 77 ALA 136 ALA 138 -1.14669 + 78 ALA 136 ASP 139 -0.63671 + 79 GLU 137 ASP 139 -1.99528 + 80 GLU 137 ARG 140 -0.75602 + 81 ALA 138 ARG 140 -1.36379 + 82 ALA 138 LYS 141 -0.63962 + 83 ASP 139 LYS 141 -1.22645 + 84 ASP 139 PHE 142 -0.34018 + 85 ARG 140 PHE 142 -0.58228 + 86 ARG 140 GLU 143 -0.35465 + 87 LYS 141 GLU 143 -1.29918 + 88 LYS 141 GLU 144 -0.40050 + 89 PHE 142 GLU 144 -0.90984 + 90 PHE 142 LEU 145 -0.44041 + 91 GLU 143 LEU 145 -1.56328 + 92 GLU 143 VAL 146 -0.49646 + 93 GLU 144 VAL 146 -0.88790 + 94 GLU 144 GLN 147 -0.39869 + 95 LEU 145 GLN 147 -1.06146 + 96 VAL 146 THR 148 -0.63332 + 97 VAL 146 ARG 149 -0.37105 + 98 GLN 147 ARG 149 -1.04142 + 99 GLN 147 ASN 150 -0.47104 +100 THR 148 ASN 150 -1.15694 +101 THR 148 GLN 151 -0.38546 +102 ARG 149 GLN 151 -1.49523 +103 ARG 149 GLY 152 -0.55473 +104 ASN 150 GLY 152 -1.03103 +105 ASN 150 ASP 153 -0.34913 +106 GLN 151 ASP 153 -1.14273 +107 GLN 151 HIS 154 -0.58088 +108 GLY 152 HIS 154 -2.14928 +109 GLY 152 LEU 155 -0.77652 +110 ASP 153 LEU 155 -1.21365 +111 ASP 153 LEU 156 -0.50092 +112 HIS 154 LEU 156 -0.91659 +113 HIS 154 HIS 157 -0.43844 +114 LEU 155 HIS 157 -0.86095 +115 LEU 155 SER 158 -0.51540 +116 LEU 156 SER 158 -1.05864 +117 LEU 156 THR 159 -0.53069 +118 HIS 157 THR 159 -1.00155 +119 SER 158 ARG 160 -0.70846 +120 SER 158 LYS 161 -0.43790 +121 THR 159 LYS 161 -1.18083 +122 THR 159 GLN 162 -0.31440 +123 ARG 160 GLN 162 -0.63832 +124 LYS 161 VAL 163 -0.93418 +125 GLN 162 GLU 164 -0.63188 +126 VAL 163 GLU 165 -1.01289 +127 VAL 163 ALA 166 -0.49858 +128 GLU 164 ALA 166 -1.64419 +129 ALA 166 ASP 168 -1.07014 +130 ALA 166 LYS 169 -0.46276 +131 GLY 167 LYS 169 -0.69802 +132 PRO 171 ASP 173 -1.20831 +133 PRO 171 ASP 174 -0.61956 +134 ALA 172 ASP 174 -1.27135 +135 ALA 172 LYS 175 -0.41886 +136 ASP 173 LYS 175 -0.79901 +137 ASP 174 THR 176 -0.75171 +138 LYS 175 ALA 177 -0.73462 +139 LYS 175 ILE 178 -0.35487 +140 THR 176 ILE 178 -0.84129 +141 THR 176 GLU 179 -0.41806 +142 ALA 177 GLU 179 -1.13693 +143 ALA 177 SER 180 -0.59020 +144 ILE 178 SER 180 -1.31722 +145 ILE 178 ALA 181 -0.63487 +146 GLU 179 ALA 181 -1.05035 +147 GLU 179 LEU 182 -0.40333 +148 SER 180 LEU 182 -0.99315 +149 SER 180 THR 183 -0.38718 +150 ALA 181 THR 183 -1.05745 +151 ALA 181 ALA 184 -0.49484 +152 LEU 182 ALA 184 -1.17647 +153 LEU 182 LEU 185 -0.50460 +154 THR 183 LEU 185 -1.13739 +155 THR 183 GLU 186 -0.41615 +156 ALA 184 GLU 186 -1.05929 +157 ALA 184 THR 187 -0.47797 +158 LEU 185 THR 187 -1.14907 +159 LEU 185 ALA 188 -0.46070 +160 GLU 186 ALA 188 -0.99495 +161 GLU 186 LEU 189 -0.35353 +162 THR 187 LEU 189 -1.16877 +163 ALA 188 LYS 190 -0.84878 +164 ASP 193 ALA 195 -1.06415 +165 ASP 193 ALA 196 -0.38845 +166 LYS 194 ALA 196 -1.04371 +167 LYS 194 ILE 197 -0.56351 +168 ALA 195 ILE 197 -1.31889 +169 ALA 195 GLU 198 -0.70032 +170 ALA 196 GLU 198 -1.38240 +171 ALA 196 ALA 199 -0.32200 +172 ILE 197 ALA 199 -0.62073 +173 ILE 197 LYS 200 -0.35115 +174 GLU 198 LYS 200 -1.13280 +175 GLU 198 MET 201 -0.46371 +176 ALA 199 MET 201 -1.20096 +177 ALA 199 GLN 202 -0.64035 +178 LYS 200 GLN 202 -2.02159 +179 LYS 200 GLU 203 -0.56957 +180 MET 201 GLU 203 -0.90659 +181 MET 201 LEU 204 -0.39521 +182 GLN 202 LEU 204 -1.12547 +183 GLN 202 ALA 205 -0.56889 +184 GLU 203 ALA 205 -1.18846 +185 GLU 203 GLN 206 -0.40395 +186 LEU 204 GLN 206 -1.03104 +187 LEU 204 VAL 207 -0.45829 +188 ALA 205 VAL 207 -0.74384 +189 SER 208 LYS 210 -0.81792 +190 SER 208 LEU 211 -0.32677 +191 GLN 209 LEU 211 -0.75272 +192 GLN 209 MET 212 -0.36679 +193 LYS 210 MET 212 -1.38286 +194 LYS 210 GLU 213 -0.52003 +195 LEU 211 GLU 213 -1.23850 +196 LEU 211 ILE 214 -0.62367 +197 MET 212 ILE 214 -1.15544 +198 MET 212 ALA 215 -0.50161 +199 GLU 213 ALA 215 -0.89979 +Helix 1 121 132 +Helix 2 135 148 +Helix 3 149 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 88 91 98 95 +antiparallel beta 6 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 89 92 99 96 + beta 96 101 115 110 + helix 122 133 + helix 136 149 + helix 150 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.401816173478435 1 + roznica 0.399686142992325 1 + roznica 0.397630265015365 1 + roznica 0.395648479783544 1 + roznica 0.393740493842586 1 + roznica 0.391905774845774 1 + roznica 0.390143553136352 1 + roznica 0.388452829638510 1 + roznica 0.386832389231927 1 + roznica 0.385280818755653 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 220 + 47 GLU 15 LEU 221 + 48 THR 16 GLY 18 + 49 THR 16 GLY 19 + 50 THR 16 LEU 220 + 51 THR 16 LEU 221 + 52 MET 17 GLY 19 + 53 GLY 19 LYS 59 + 54 GLY 19 ARG 60 + 55 GLY 19 ALA 61 + 56 VAL 20 LYS 59 + 57 VAL 20 ARG 60 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 PRO 32 ASP 92 + 67 THR 33 PHE 89 + 68 THR 33 ASP 90 + 69 LYS 34 THR 88 + 70 LYS 34 PHE 89 + 71 HIS 35 VAL 87 + 72 HIS 35 THR 88 + 73 SER 36 GLU 86 + 74 SER 36 VAL 87 + 75 GLN 37 GLU 86 + 76 VAL 38 ASN 218 + 77 VAL 38 ARG 219 + 78 PHE 39 PRO 83 + 79 PHE 39 GLN 84 + 80 PHE 39 ASN 218 + 81 PHE 39 ARG 219 + 82 PHE 39 LEU 220 + 83 SER 40 ARG 80 + 84 SER 40 GLY 81 + 85 SER 40 MET 82 + 86 SER 40 PRO 83 + 87 SER 40 ARG 219 + 88 SER 40 LEU 220 + 89 THR 41 GLU 43 + 90 THR 41 ARG 80 + 91 THR 41 LEU 220 + 92 THR 41 LEU 221 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 PRO 79 + 96 GLU 43 ARG 80 + 97 ASP 44 GLN 46 + 98 ASP 44 PRO 77 + 99 ASP 44 ALA 78 +100 ASP 44 PRO 79 +101 ASN 45 SER 47 +102 ASN 45 PRO 77 +103 GLN 46 ALA 48 +104 SER 47 ASP 73 +105 SER 47 GLY 74 +106 SER 47 ILE 75 +107 ALA 48 ASN 71 +108 ALA 48 LEU 72 +109 ALA 48 ASP 73 +110 ALA 48 THR 223 +111 VAL 49 PHE 70 +112 VAL 49 ASN 71 +113 VAL 49 LEU 72 +114 VAL 49 LEU 222 +115 VAL 49 THR 223 +116 SER 50 GLN 69 +117 SER 50 PHE 70 +118 SER 50 ASN 71 +119 ILE 51 GLY 68 +120 ILE 51 GLN 69 +121 HIS 52 SER 66 +122 HIS 52 LEU 67 +123 HIS 52 GLY 68 +124 HIS 52 GLN 69 +125 VAL 53 LYS 65 +126 VAL 53 SER 66 +127 VAL 53 LEU 67 +128 LEU 54 ASN 64 +129 LEU 54 LYS 65 +130 LEU 54 SER 66 +131 GLN 55 ASN 64 +132 GLU 57 LYS 59 +133 ARG 58 ARG 60 +134 LYS 59 ALA 61 +135 ARG 60 ALA 62 +136 ARG 60 ASP 63 +137 ALA 61 ASP 63 +138 ALA 62 ASN 64 +139 LYS 65 LEU 67 +140 SER 66 GLY 68 +141 LEU 72 GLY 74 +142 ILE 75 PRO 77 +143 ALA 78 ARG 80 +144 PRO 79 GLY 81 +145 ARG 80 MET 82 +146 GLY 81 PRO 83 +147 GLN 84 GLU 86 +148 GLN 84 LYS 102 +149 ILE 85 ALA 101 +150 ILE 85 LYS 102 +151 GLU 86 SER 100 +152 GLU 86 ALA 101 +153 VAL 87 SER 100 +154 THR 88 HIS 98 +155 THR 88 VAL 99 +156 PHE 89 LEU 97 +157 PHE 89 HIS 98 +158 ASP 90 ILE 96 +159 ASP 90 LEU 97 +160 ILE 91 ALA 93 +161 ILE 91 ASP 94 +162 ILE 91 GLY 95 +163 ILE 91 ILE 96 +164 ILE 91 LEU 97 +165 ASP 92 ASP 94 +166 ASP 92 GLY 95 +167 ALA 93 GLY 95 +168 ASP 94 ILE 96 +169 GLY 95 LYS 115 +170 ILE 96 THR 113 +171 ILE 96 ILE 114 +172 ILE 96 LYS 115 +173 LEU 97 ILE 112 +174 LEU 97 THR 113 +175 HIS 98 LYS 111 +176 HIS 98 ILE 112 +177 HIS 98 THR 113 +178 VAL 99 GLN 110 +179 VAL 99 LYS 111 +180 SER 100 GLU 109 +181 SER 100 GLN 110 +182 ALA 101 LYS 108 +183 ALA 101 GLU 109 +184 LYS 102 LYS 104 +185 LYS 102 ASN 105 +186 LYS 102 SER 106 +187 LYS 102 GLY 107 +188 LYS 102 LYS 108 +189 ASP 103 ASN 105 +190 ASP 103 SER 106 +191 LYS 104 SER 106 +192 ASN 105 GLY 107 +193 SER 106 LYS 108 +194 ILE 114 ALA 116 +195 ILE 114 SER 117 +196 LYS 115 SER 117 +197 ALA 116 SER 118 +198 LEU 120 GLU 122 +199 LEU 120 ASP 123 +200 LEU 120 GLU 124 +201 ASN 121 ASP 123 +202 ASN 121 GLU 124 +203 GLU 122 GLU 124 +204 GLU 122 ILE 125 +205 ASP 123 ILE 125 +206 ASP 123 GLN 126 +207 GLU 124 GLN 126 +208 GLU 124 LYS 127 +209 ILE 125 LYS 127 +210 ILE 125 MET 128 +211 ILE 125 VAL 129 +212 GLN 126 MET 128 +213 GLN 126 VAL 129 +214 GLN 126 ARG 130 +215 LYS 127 VAL 129 +216 LYS 127 ARG 130 +217 LYS 127 ASP 131 +218 MET 128 ARG 130 +219 MET 128 ASP 131 +220 VAL 129 ASP 131 +221 VAL 129 ALA 132 +222 ARG 130 ALA 132 +223 ARG 130 GLU 133 +224 ASP 131 GLU 133 +225 ASP 131 ALA 134 +226 ASP 131 ASN 135 +227 ALA 132 ALA 134 +228 ALA 132 ASN 135 +229 GLU 133 ASN 135 +230 ALA 134 ALA 136 +231 ASN 135 GLU 137 +232 ASN 135 ALA 138 +233 ALA 136 ALA 138 +234 ALA 136 ASP 139 +235 ALA 136 ARG 140 +236 GLU 137 ASP 139 +237 GLU 137 ARG 140 +238 GLU 137 LYS 141 +239 ALA 138 ARG 140 +240 ALA 138 LYS 141 +241 ALA 138 PHE 142 +242 ASP 139 LYS 141 +243 ASP 139 PHE 142 +244 ASP 139 GLU 143 +245 ARG 140 PHE 142 +246 ARG 140 GLU 143 +247 LYS 141 GLU 143 +248 LYS 141 GLU 144 +249 PHE 142 GLU 144 +250 PHE 142 LEU 145 +251 GLU 143 LEU 145 +252 GLU 143 VAL 146 +253 GLU 144 VAL 146 +254 GLU 144 GLN 147 +255 LEU 145 GLN 147 +256 LEU 145 THR 148 +257 LEU 145 ARG 149 +258 VAL 146 THR 148 +259 VAL 146 ARG 149 +260 VAL 146 ASN 150 +261 GLN 147 ARG 149 +262 GLN 147 ASN 150 +263 THR 148 ASN 150 +264 THR 148 GLN 151 +265 ARG 149 GLN 151 +266 ARG 149 GLY 152 +267 ASN 150 GLY 152 +268 ASN 150 ASP 153 +269 GLN 151 ASP 153 +270 GLN 151 HIS 154 +271 GLN 151 LEU 155 +272 GLY 152 HIS 154 +273 GLY 152 LEU 155 +274 GLY 152 LEU 156 +275 ASP 153 LEU 155 +276 ASP 153 LEU 156 +277 ASP 153 HIS 157 +278 HIS 154 LEU 156 +279 HIS 154 HIS 157 +280 HIS 154 SER 158 +281 LEU 155 HIS 157 +282 LEU 155 SER 158 +283 LEU 155 THR 159 +284 LEU 156 SER 158 +285 LEU 156 THR 159 +286 HIS 157 THR 159 +287 HIS 157 ARG 160 +288 SER 158 ARG 160 +289 SER 158 LYS 161 +290 SER 158 GLN 162 +291 THR 159 LYS 161 +292 THR 159 GLN 162 +293 ARG 160 GLN 162 +294 ARG 160 VAL 163 +295 LYS 161 VAL 163 +296 LYS 161 GLU 164 +297 GLN 162 GLU 164 +298 GLN 162 GLU 165 +299 VAL 163 GLU 165 +300 VAL 163 ALA 166 +301 GLU 164 ALA 166 +302 GLU 165 GLY 167 +303 ALA 166 ASP 168 +304 ALA 166 LYS 169 +305 GLY 167 LYS 169 +306 ASP 168 LEU 170 +307 LEU 170 ALA 172 +308 LEU 170 ASP 173 +309 LEU 170 ASP 174 +310 PRO 171 ASP 173 +311 PRO 171 ASP 174 +312 PRO 171 LYS 175 +313 ALA 172 ASP 174 +314 ALA 172 LYS 175 +315 ASP 173 LYS 175 +316 ASP 173 THR 176 +317 ASP 174 THR 176 +318 ASP 174 ALA 177 +319 LYS 175 ALA 177 +320 LYS 175 ILE 178 +321 THR 176 ILE 178 +322 THR 176 GLU 179 +323 ALA 177 GLU 179 +324 ALA 177 SER 180 +325 ALA 177 ALA 181 +326 ILE 178 SER 180 +327 ILE 178 ALA 181 +328 ILE 178 LEU 182 +329 GLU 179 ALA 181 +330 GLU 179 LEU 182 +331 SER 180 LEU 182 +332 SER 180 THR 183 +333 ALA 181 THR 183 +334 ALA 181 ALA 184 +335 ALA 181 LEU 185 +336 LEU 182 ALA 184 +337 LEU 182 LEU 185 +338 THR 183 LEU 185 +339 THR 183 GLU 186 +340 ALA 184 GLU 186 +341 ALA 184 THR 187 +342 LEU 185 THR 187 +343 LEU 185 ALA 188 +344 GLU 186 ALA 188 +345 GLU 186 LEU 189 +346 THR 187 LEU 189 +347 THR 187 LYS 190 +348 ALA 188 LYS 190 +349 LEU 189 GLY 191 +350 GLY 191 ASP 193 +351 GLU 192 LYS 194 +352 ASP 193 ALA 195 +353 ASP 193 ALA 196 +354 LYS 194 ALA 196 +355 LYS 194 ILE 197 +356 LYS 194 GLU 198 +357 ALA 195 ILE 197 +358 ALA 195 GLU 198 +359 ALA 196 GLU 198 +360 ALA 196 ALA 199 +361 ILE 197 ALA 199 +362 ILE 197 LYS 200 +363 GLU 198 LYS 200 +364 GLU 198 MET 201 +365 ALA 199 MET 201 +366 ALA 199 GLN 202 +367 LYS 200 GLN 202 +368 LYS 200 GLU 203 +369 MET 201 GLU 203 +370 MET 201 LEU 204 +371 MET 201 ALA 205 +372 GLN 202 LEU 204 +373 GLN 202 ALA 205 +374 GLU 203 ALA 205 +375 GLU 203 GLN 206 +376 LEU 204 GLN 206 +377 LEU 204 VAL 207 +378 ALA 205 VAL 207 +379 ALA 205 SER 208 +380 GLN 206 SER 208 +381 VAL 207 GLN 209 +382 SER 208 LYS 210 +383 SER 208 LEU 211 +384 GLN 209 LEU 211 +385 GLN 209 MET 212 +386 LYS 210 MET 212 +387 LYS 210 GLU 213 +388 LYS 210 ILE 214 +389 LEU 211 GLU 213 +390 LEU 211 ILE 214 +391 LEU 211 ALA 215 +392 MET 212 ILE 214 +393 MET 212 ALA 215 +394 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -209.428082404137 + VDW energy between peptide-group centers: -395.085797216762 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61193 + 2 VAL 7 ASN 28 -0.65007 + 3 VAL 7 THR 29 -0.65394 + 4 THR 8 LYS 27 -0.35180 + 5 PRO 9 LYS 27 -0.43087 + 6 LEU 10 ALA 26 -0.47426 + 7 LEU 10 GLN 55 -0.58708 + 8 LEU 10 GLY 56 -0.36644 + 9 SER 11 ILE 25 -0.70466 + 10 SER 11 GLN 55 -1.15299 + 11 LEU 12 THR 23 -0.48139 + 12 LEU 12 LEU 24 -0.46420 + 13 LEU 12 LEU 54 -0.50348 + 14 GLY 13 VAL 53 -0.54067 + 15 GLU 15 GLY 19 -0.81972 + 16 GLU 15 VAL 20 -0.83649 + 17 THR 16 GLY 18 -1.44430 + 18 THR 16 LEU 221 -0.32053 + 19 GLY 19 ARG 60 -0.61513 + 20 VAL 20 LYS 59 -0.45724 + 21 VAL 20 ARG 60 -0.68319 + 22 ALA 26 ASN 28 -0.52518 + 23 PRO 32 ILE 91 -0.48390 + 24 THR 33 ASP 90 -0.50656 + 25 LYS 34 THR 88 -0.31889 + 26 LYS 34 PHE 89 -0.42819 + 27 HIS 35 THR 88 -0.51986 + 28 SER 36 VAL 87 -0.57654 + 29 PHE 39 ARG 219 -0.90174 + 30 THR 41 ARG 80 -0.32652 + 31 GLU 43 ASN 45 -0.69299 + 32 GLU 43 PRO 79 -0.52260 + 33 ASP 44 ALA 78 -0.32222 + 34 SER 47 ASP 73 -0.33693 + 35 SER 47 GLY 74 -0.38623 + 36 ALA 48 LEU 72 -0.47012 + 37 VAL 49 ASN 71 -0.37066 + 38 VAL 49 THR 223 -0.68679 + 39 SER 50 PHE 70 -0.70506 + 40 ILE 51 GLN 69 -0.70110 + 41 HIS 52 GLY 68 -0.73697 + 42 VAL 53 SER 66 -1.16864 + 43 LEU 54 ASN 64 -0.41751 + 44 LEU 54 LYS 65 -0.60450 + 45 ARG 60 ALA 62 -1.03688 + 46 ALA 61 ASP 63 -0.89755 + 47 PRO 79 GLY 81 -0.56060 + 48 ILE 85 ALA 101 -0.59899 + 49 GLU 86 ALA 101 -0.30273 + 50 PHE 89 HIS 98 -0.46401 + 51 ASP 90 LEU 97 -0.72466 + 52 ILE 91 GLY 95 -0.42936 + 53 ILE 91 ILE 96 -0.42680 + 54 ASP 92 ASP 94 -0.96528 + 55 ILE 96 ILE 114 -0.34695 + 56 LEU 97 THR 113 -0.52167 + 57 HIS 98 ILE 112 -0.53395 + 58 VAL 99 LYS 111 -0.46806 + 59 SER 100 GLU 109 -0.46252 + 60 SER 100 GLN 110 -0.52796 + 61 ALA 101 LYS 108 -0.40599 + 62 ALA 101 GLU 109 -0.31363 + 63 LYS 102 GLY 107 -1.03578 + 64 LYS 102 LYS 108 -0.30259 + 65 ASP 103 ASN 105 -0.54947 + 66 LYS 115 SER 117 -0.93114 + 67 LEU 120 GLU 124 -0.40768 + 68 ASN 121 ASP 123 -1.18075 + 69 ASN 121 GLU 124 -0.55397 + 70 GLU 122 GLU 124 -1.14164 + 71 GLU 122 ILE 125 -0.41475 + 72 ASP 123 ILE 125 -0.93880 + 73 ASP 123 GLN 126 -0.38043 + 74 GLU 124 GLN 126 -1.31841 + 75 GLU 124 LYS 127 -0.47348 + 76 ILE 125 LYS 127 -1.14198 + 77 ILE 125 MET 128 -0.44334 + 78 GLN 126 MET 128 -1.28491 + 79 GLN 126 VAL 129 -0.79683 + 80 LYS 127 VAL 129 -1.84075 + 81 LYS 127 ARG 130 -0.73933 + 82 MET 128 ARG 130 -1.03369 + 83 MET 128 ASP 131 -0.49180 + 84 VAL 129 ASP 131 -0.86500 + 85 ARG 130 ALA 132 -0.50050 + 86 ASP 131 GLU 133 -1.34102 + 87 ASP 131 ALA 134 -0.45355 + 88 ALA 132 ALA 134 -0.98012 + 89 ALA 132 ASN 135 -0.55920 + 90 GLU 133 ASN 135 -1.15587 + 91 ASN 135 GLU 137 -1.20879 + 92 ASN 135 ALA 138 -0.48594 + 93 ALA 136 ALA 138 -1.10562 + 94 ALA 136 ASP 139 -0.59196 + 95 GLU 137 ASP 139 -1.71879 + 96 GLU 137 ARG 140 -0.67770 + 97 ALA 138 ARG 140 -1.37113 + 98 ALA 138 LYS 141 -0.62247 + 99 ASP 139 LYS 141 -1.21757 +100 ASP 139 PHE 142 -0.39389 +101 ARG 140 PHE 142 -0.66485 +102 ARG 140 GLU 143 -0.38565 +103 LYS 141 GLU 143 -1.30550 +104 LYS 141 GLU 144 -0.39371 +105 PHE 142 GLU 144 -0.86725 +106 PHE 142 LEU 145 -0.40818 +107 GLU 143 LEU 145 -1.35092 +108 GLU 143 VAL 146 -0.45604 +109 GLU 144 VAL 146 -0.93039 +110 GLU 144 GLN 147 -0.39868 +111 LEU 145 GLN 147 -1.02493 +112 LEU 145 THR 148 -0.33885 +113 VAL 146 THR 148 -0.70508 +114 VAL 146 ARG 149 -0.40471 +115 GLN 147 ARG 149 -1.04699 +116 GLN 147 ASN 150 -0.46393 +117 THR 148 ASN 150 -1.06769 +118 THR 148 GLN 151 -0.35417 +119 ARG 149 GLN 151 -1.22340 +120 ARG 149 GLY 152 -0.48929 +121 ASN 150 GLY 152 -1.02023 +122 ASN 150 ASP 153 -0.35931 +123 GLN 151 ASP 153 -1.20374 +124 GLN 151 HIS 154 -0.61073 +125 GLY 152 HIS 154 -2.13579 +126 GLY 152 LEU 155 -0.78737 +127 ASP 153 LEU 155 -1.20575 +128 ASP 153 LEU 156 -0.50072 +129 HIS 154 LEU 156 -0.93211 +130 HIS 154 HIS 157 -0.44552 +131 LEU 155 HIS 157 -0.86516 +132 LEU 155 SER 158 -0.50882 +133 LEU 156 SER 158 -1.02104 +134 LEU 156 THR 159 -0.51569 +135 HIS 157 THR 159 -1.01037 +136 SER 158 ARG 160 -0.76190 +137 SER 158 LYS 161 -0.45329 +138 THR 159 LYS 161 -1.17879 +139 THR 159 GLN 162 -0.30420 +140 ARG 160 GLN 162 -0.60682 +141 LYS 161 VAL 163 -0.95989 +142 GLN 162 GLU 164 -0.74265 +143 GLN 162 GLU 165 -0.31015 +144 VAL 163 GLU 165 -1.06558 +145 VAL 163 ALA 166 -0.48147 +146 GLU 164 ALA 166 -1.34702 +147 ALA 166 ASP 168 -1.07366 +148 ALA 166 LYS 169 -0.46127 +149 GLY 167 LYS 169 -0.68802 +150 PRO 171 ASP 173 -1.19757 +151 PRO 171 ASP 174 -0.61732 +152 ALA 172 ASP 174 -1.27935 +153 ALA 172 LYS 175 -0.43130 +154 ASP 173 LYS 175 -0.82252 +155 ASP 174 THR 176 -0.72635 +156 LYS 175 ALA 177 -0.74895 +157 LYS 175 ILE 178 -0.35748 +158 THR 176 ILE 178 -0.85726 +159 THR 176 GLU 179 -0.40945 +160 ALA 177 GLU 179 -1.10292 +161 ALA 177 SER 180 -0.58323 +162 ILE 178 SER 180 -1.32107 +163 ILE 178 ALA 181 -0.63350 +164 GLU 179 ALA 181 -1.07295 +165 GLU 179 LEU 182 -0.41075 +166 SER 180 LEU 182 -0.98042 +167 SER 180 THR 183 -0.38790 +168 ALA 181 THR 183 -1.04192 +169 ALA 181 ALA 184 -0.49378 +170 LEU 182 ALA 184 -1.18142 +171 LEU 182 LEU 185 -0.50648 +172 THR 183 LEU 185 -1.13026 +173 THR 183 GLU 186 -0.41203 +174 ALA 184 GLU 186 -1.04474 +175 ALA 184 THR 187 -0.47637 +176 LEU 185 THR 187 -1.15262 +177 LEU 185 ALA 188 -0.47076 +178 GLU 186 ALA 188 -1.02706 +179 GLU 186 LEU 189 -0.35518 +180 THR 187 LEU 189 -1.14585 +181 ALA 188 LYS 190 -0.82849 +182 ASP 193 ALA 195 -1.07074 +183 ASP 193 ALA 196 -0.39512 +184 LYS 194 ALA 196 -1.07947 +185 LYS 194 ILE 197 -0.56395 +186 ALA 195 ILE 197 -1.29490 +187 ALA 195 GLU 198 -0.68216 +188 ALA 196 GLU 198 -1.35104 +189 ALA 196 ALA 199 -0.33049 +190 ILE 197 ALA 199 -0.65116 +191 ILE 197 LYS 200 -0.36848 +192 GLU 198 LYS 200 -1.17368 +193 GLU 198 MET 201 -0.47342 +194 ALA 199 MET 201 -1.17458 +195 ALA 199 GLN 202 -0.61358 +196 LYS 200 GLN 202 -1.96345 +197 LYS 200 GLU 203 -0.55201 +198 MET 201 GLU 203 -0.90573 +199 MET 201 LEU 204 -0.40220 +200 GLN 202 LEU 204 -1.17094 +201 GLN 202 ALA 205 -0.57617 +202 GLU 203 ALA 205 -1.16916 +203 GLU 203 GLN 206 -0.39712 +204 LEU 204 GLN 206 -0.99848 +205 LEU 204 VAL 207 -0.44799 +206 ALA 205 VAL 207 -0.74640 +207 SER 208 LYS 210 -0.82610 +208 SER 208 LEU 211 -0.33758 +209 GLN 209 LEU 211 -0.77231 +210 GLN 209 MET 212 -0.36884 +211 LYS 210 MET 212 -1.33827 +212 LYS 210 GLU 213 -0.50879 +213 LEU 211 GLU 213 -1.21877 +214 LEU 211 ILE 214 -0.60969 +215 MET 212 ILE 214 -1.13279 +216 MET 212 ALA 215 -0.50751 +217 GLU 213 ALA 215 -0.93060 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61193 + 2 VAL 7 THR 29 -0.65394 + 3 PRO 9 LYS 27 -0.43087 + 4 LEU 10 ALA 26 -0.47426 + 5 LEU 10 GLY 56 -0.36644 + 6 SER 11 ILE 25 -0.70466 + 7 SER 11 GLN 55 -1.15299 + 8 LEU 12 THR 23 -0.48139 + 9 LEU 12 LEU 54 -0.50348 + 10 GLY 13 VAL 53 -0.54067 + 11 GLU 15 VAL 20 -0.83649 + 12 THR 16 GLY 18 -1.44430 + 13 THR 16 LEU 221 -0.32053 + 14 VAL 20 ARG 60 -0.68319 + 15 ALA 26 ASN 28 -0.52518 + 16 PRO 32 ILE 91 -0.48390 + 17 THR 33 ASP 90 -0.50656 + 18 LYS 34 PHE 89 -0.42819 + 19 HIS 35 THR 88 -0.51986 + 20 SER 36 VAL 87 -0.57654 + 21 PHE 39 ARG 219 -0.90174 + 22 THR 41 ARG 80 -0.32652 + 23 GLU 43 ASN 45 -0.69299 + 24 GLU 43 PRO 79 -0.52260 + 25 ASP 44 ALA 78 -0.32222 + 26 SER 47 GLY 74 -0.38623 + 27 ALA 48 LEU 72 -0.47012 + 28 VAL 49 ASN 71 -0.37066 + 29 VAL 49 THR 223 -0.68679 + 30 SER 50 PHE 70 -0.70506 + 31 ILE 51 GLN 69 -0.70110 + 32 HIS 52 GLY 68 -0.73697 + 33 VAL 53 SER 66 -1.16864 + 34 LEU 54 LYS 65 -0.60450 + 35 ARG 60 ALA 62 -1.03688 + 36 ALA 61 ASP 63 -0.89755 + 37 PRO 79 GLY 81 -0.56060 + 38 ILE 85 ALA 101 -0.59899 + 39 PHE 89 HIS 98 -0.46401 + 40 ASP 90 LEU 97 -0.72466 + 41 ILE 91 GLY 95 -0.42936 + 42 ASP 92 ASP 94 -0.96528 + 43 ILE 96 ILE 114 -0.34695 + 44 LEU 97 THR 113 -0.52167 + 45 HIS 98 ILE 112 -0.53395 + 46 VAL 99 LYS 111 -0.46806 + 47 SER 100 GLN 110 -0.52796 + 48 ALA 101 LYS 108 -0.40599 + 49 LYS 102 GLY 107 -1.03578 + 50 ASP 103 ASN 105 -0.54947 + 51 LYS 115 SER 117 -0.93114 + 52 LEU 120 GLU 124 -0.40768 + 53 ASN 121 ASP 123 -1.18075 + 54 ASN 121 GLU 124 -0.55397 + 55 GLU 122 GLU 124 -1.14164 + 56 GLU 122 ILE 125 -0.41475 + 57 ASP 123 ILE 125 -0.93880 + 58 ASP 123 GLN 126 -0.38043 + 59 GLU 124 GLN 126 -1.31841 + 60 GLU 124 LYS 127 -0.47348 + 61 ILE 125 LYS 127 -1.14198 + 62 ILE 125 MET 128 -0.44334 + 63 GLN 126 MET 128 -1.28491 + 64 GLN 126 VAL 129 -0.79683 + 65 LYS 127 VAL 129 -1.84075 + 66 LYS 127 ARG 130 -0.73933 + 67 MET 128 ARG 130 -1.03369 + 68 MET 128 ASP 131 -0.49180 + 69 VAL 129 ASP 131 -0.86500 + 70 ARG 130 ALA 132 -0.50050 + 71 ASP 131 GLU 133 -1.34102 + 72 ASP 131 ALA 134 -0.45355 + 73 ALA 132 ALA 134 -0.98012 + 74 ALA 132 ASN 135 -0.55920 + 75 GLU 133 ASN 135 -1.15587 + 76 ASN 135 GLU 137 -1.20879 + 77 ASN 135 ALA 138 -0.48594 + 78 ALA 136 ALA 138 -1.10562 + 79 ALA 136 ASP 139 -0.59196 + 80 GLU 137 ASP 139 -1.71879 + 81 GLU 137 ARG 140 -0.67770 + 82 ALA 138 ARG 140 -1.37113 + 83 ALA 138 LYS 141 -0.62247 + 84 ASP 139 LYS 141 -1.21757 + 85 ASP 139 PHE 142 -0.39389 + 86 ARG 140 PHE 142 -0.66485 + 87 ARG 140 GLU 143 -0.38565 + 88 LYS 141 GLU 143 -1.30550 + 89 LYS 141 GLU 144 -0.39371 + 90 PHE 142 GLU 144 -0.86725 + 91 PHE 142 LEU 145 -0.40818 + 92 GLU 143 LEU 145 -1.35092 + 93 GLU 143 VAL 146 -0.45604 + 94 GLU 144 VAL 146 -0.93039 + 95 GLU 144 GLN 147 -0.39868 + 96 LEU 145 GLN 147 -1.02493 + 97 LEU 145 THR 148 -0.33885 + 98 VAL 146 THR 148 -0.70508 + 99 VAL 146 ARG 149 -0.40471 +100 GLN 147 ARG 149 -1.04699 +101 GLN 147 ASN 150 -0.46393 +102 THR 148 ASN 150 -1.06769 +103 THR 148 GLN 151 -0.35417 +104 ARG 149 GLN 151 -1.22340 +105 ARG 149 GLY 152 -0.48929 +106 ASN 150 GLY 152 -1.02023 +107 ASN 150 ASP 153 -0.35931 +108 GLN 151 ASP 153 -1.20374 +109 GLN 151 HIS 154 -0.61073 +110 GLY 152 HIS 154 -2.13579 +111 GLY 152 LEU 155 -0.78737 +112 ASP 153 LEU 155 -1.20575 +113 ASP 153 LEU 156 -0.50072 +114 HIS 154 LEU 156 -0.93211 +115 HIS 154 HIS 157 -0.44552 +116 LEU 155 HIS 157 -0.86516 +117 LEU 155 SER 158 -0.50882 +118 LEU 156 SER 158 -1.02104 +119 LEU 156 THR 159 -0.51569 +120 HIS 157 THR 159 -1.01037 +121 SER 158 ARG 160 -0.76190 +122 SER 158 LYS 161 -0.45329 +123 THR 159 LYS 161 -1.17879 +124 THR 159 GLN 162 -0.30420 +125 ARG 160 GLN 162 -0.60682 +126 LYS 161 VAL 163 -0.95989 +127 GLN 162 GLU 164 -0.74265 +128 GLN 162 GLU 165 -0.31015 +129 VAL 163 GLU 165 -1.06558 +130 VAL 163 ALA 166 -0.48147 +131 GLU 164 ALA 166 -1.34702 +132 ALA 166 ASP 168 -1.07366 +133 ALA 166 LYS 169 -0.46127 +134 GLY 167 LYS 169 -0.68802 +135 PRO 171 ASP 173 -1.19757 +136 PRO 171 ASP 174 -0.61732 +137 ALA 172 ASP 174 -1.27935 +138 ALA 172 LYS 175 -0.43130 +139 ASP 173 LYS 175 -0.82252 +140 ASP 174 THR 176 -0.72635 +141 LYS 175 ALA 177 -0.74895 +142 LYS 175 ILE 178 -0.35748 +143 THR 176 ILE 178 -0.85726 +144 THR 176 GLU 179 -0.40945 +145 ALA 177 GLU 179 -1.10292 +146 ALA 177 SER 180 -0.58323 +147 ILE 178 SER 180 -1.32107 +148 ILE 178 ALA 181 -0.63350 +149 GLU 179 ALA 181 -1.07295 +150 GLU 179 LEU 182 -0.41075 +151 SER 180 LEU 182 -0.98042 +152 SER 180 THR 183 -0.38790 +153 ALA 181 THR 183 -1.04192 +154 ALA 181 ALA 184 -0.49378 +155 LEU 182 ALA 184 -1.18142 +156 LEU 182 LEU 185 -0.50648 +157 THR 183 LEU 185 -1.13026 +158 THR 183 GLU 186 -0.41203 +159 ALA 184 GLU 186 -1.04474 +160 ALA 184 THR 187 -0.47637 +161 LEU 185 THR 187 -1.15262 +162 LEU 185 ALA 188 -0.47076 +163 GLU 186 ALA 188 -1.02706 +164 GLU 186 LEU 189 -0.35518 +165 THR 187 LEU 189 -1.14585 +166 ALA 188 LYS 190 -0.82849 +167 ASP 193 ALA 195 -1.07074 +168 ASP 193 ALA 196 -0.39512 +169 LYS 194 ALA 196 -1.07947 +170 LYS 194 ILE 197 -0.56395 +171 ALA 195 ILE 197 -1.29490 +172 ALA 195 GLU 198 -0.68216 +173 ALA 196 GLU 198 -1.35104 +174 ALA 196 ALA 199 -0.33049 +175 ILE 197 ALA 199 -0.65116 +176 ILE 197 LYS 200 -0.36848 +177 GLU 198 LYS 200 -1.17368 +178 GLU 198 MET 201 -0.47342 +179 ALA 199 MET 201 -1.17458 +180 ALA 199 GLN 202 -0.61358 +181 LYS 200 GLN 202 -1.96345 +182 LYS 200 GLU 203 -0.55201 +183 MET 201 GLU 203 -0.90573 +184 MET 201 LEU 204 -0.40220 +185 GLN 202 LEU 204 -1.17094 +186 GLN 202 ALA 205 -0.57617 +187 GLU 203 ALA 205 -1.16916 +188 GLU 203 GLN 206 -0.39712 +189 LEU 204 GLN 206 -0.99848 +190 LEU 204 VAL 207 -0.44799 +191 ALA 205 VAL 207 -0.74640 +192 SER 208 LYS 210 -0.82610 +193 SER 208 LEU 211 -0.33758 +194 GLN 209 LEU 211 -0.77231 +195 GLN 209 MET 212 -0.36884 +196 LYS 210 MET 212 -1.33827 +197 LYS 210 GLU 213 -0.50879 +198 LEU 211 GLU 213 -1.21877 +199 LEU 211 ILE 214 -0.60969 +200 MET 212 ILE 214 -1.13279 +201 MET 212 ALA 215 -0.50751 +202 GLU 213 ALA 215 -0.93060 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.383794903639058 1 + roznica 0.382374538415196 1 + roznica 0.381017861045275 1 + roznica 0.379722914980545 1 + roznica 0.378487679931274 1 + roznica 0.377310104085516 1 + roznica 0.376188137310051 1 + roznica 0.375119763860601 1 + roznica 0.374103032788262 1 + roznica 0.373136085281083 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 GLY 13 LEU 54 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 VAL 38 ARG 219 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 72 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 SER 50 ASN 71 +116 ILE 51 GLY 68 +117 ILE 51 GLN 69 +118 HIS 52 SER 66 +119 HIS 52 LEU 67 +120 HIS 52 GLY 68 +121 HIS 52 GLN 69 +122 VAL 53 LYS 65 +123 VAL 53 SER 66 +124 VAL 53 LEU 67 +125 LEU 54 ASN 64 +126 LEU 54 LYS 65 +127 LEU 54 SER 66 +128 GLN 55 ASN 64 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 LEU 72 GLY 74 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 ASN 105 +182 LYS 102 SER 106 +183 LYS 102 GLY 107 +184 LYS 102 LYS 108 +185 ASP 103 ASN 105 +186 ASP 103 SER 106 +187 ASP 103 GLY 107 +188 LYS 104 SER 106 +189 ASN 105 GLY 107 +190 SER 106 LYS 108 +191 ILE 114 ALA 116 +192 ILE 114 SER 117 +193 LYS 115 SER 117 +194 ALA 116 SER 118 +195 LEU 120 GLU 122 +196 LEU 120 ASP 123 +197 LEU 120 GLU 124 +198 ASN 121 ASP 123 +199 ASN 121 GLU 124 +200 GLU 122 GLU 124 +201 GLU 122 ILE 125 +202 ASP 123 ILE 125 +203 ASP 123 GLN 126 +204 GLU 124 GLN 126 +205 GLU 124 LYS 127 +206 ILE 125 LYS 127 +207 ILE 125 MET 128 +208 GLN 126 MET 128 +209 GLN 126 VAL 129 +210 GLN 126 ARG 130 +211 LYS 127 VAL 129 +212 LYS 127 ARG 130 +213 LYS 127 ASP 131 +214 MET 128 ARG 130 +215 MET 128 ASP 131 +216 VAL 129 ASP 131 +217 VAL 129 ALA 132 +218 ARG 130 ALA 132 +219 ARG 130 GLU 133 +220 ASP 131 GLU 133 +221 ASP 131 ALA 134 +222 ASP 131 ASN 135 +223 ALA 132 ALA 134 +224 ALA 132 ASN 135 +225 GLU 133 ASN 135 +226 ALA 134 ALA 136 +227 ASN 135 GLU 137 +228 ASN 135 ALA 138 +229 ALA 136 ALA 138 +230 ALA 136 ASP 139 +231 ALA 136 ARG 140 +232 GLU 137 ASP 139 +233 GLU 137 ARG 140 +234 ALA 138 ARG 140 +235 ALA 138 LYS 141 +236 ALA 138 PHE 142 +237 ASP 139 LYS 141 +238 ASP 139 PHE 142 +239 ASP 139 GLU 143 +240 ARG 140 PHE 142 +241 ARG 140 GLU 143 +242 LYS 141 GLU 143 +243 LYS 141 GLU 144 +244 PHE 142 GLU 144 +245 PHE 142 LEU 145 +246 GLU 143 LEU 145 +247 GLU 143 VAL 146 +248 GLU 144 VAL 146 +249 GLU 144 GLN 147 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 LEU 145 ARG 149 +253 VAL 146 THR 148 +254 VAL 146 ARG 149 +255 VAL 146 ASN 150 +256 GLN 147 ARG 149 +257 GLN 147 ASN 150 +258 THR 148 ASN 150 +259 THR 148 GLN 151 +260 ARG 149 GLN 151 +261 ARG 149 GLY 152 +262 ASN 150 GLY 152 +263 ASN 150 ASP 153 +264 GLN 151 ASP 153 +265 GLN 151 HIS 154 +266 GLN 151 LEU 155 +267 GLY 152 HIS 154 +268 GLY 152 LEU 155 +269 GLY 152 LEU 156 +270 ASP 153 LEU 155 +271 ASP 153 LEU 156 +272 ASP 153 HIS 157 +273 HIS 154 LEU 156 +274 HIS 154 HIS 157 +275 HIS 154 SER 158 +276 LEU 155 HIS 157 +277 LEU 155 SER 158 +278 LEU 155 THR 159 +279 LEU 156 SER 158 +280 LEU 156 THR 159 +281 HIS 157 THR 159 +282 HIS 157 ARG 160 +283 SER 158 ARG 160 +284 SER 158 LYS 161 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 ALA 181 LEU 185 +330 LEU 182 ALA 184 +331 LEU 182 LEU 185 +332 THR 183 LEU 185 +333 THR 183 GLU 186 +334 ALA 184 GLU 186 +335 ALA 184 THR 187 +336 ALA 184 ALA 188 +337 LEU 185 THR 187 +338 LEU 185 ALA 188 +339 GLU 186 ALA 188 +340 GLU 186 LEU 189 +341 THR 187 LEU 189 +342 THR 187 LYS 190 +343 ALA 188 LYS 190 +344 LEU 189 GLY 191 +345 GLY 191 ASP 193 +346 GLU 192 LYS 194 +347 ASP 193 ALA 195 +348 ASP 193 ALA 196 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 ILE 197 MET 201 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -208.100080086701 + VDW energy between peptide-group centers: -398.381258075042 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.59400 + 2 VAL 7 ASN 28 -0.66541 + 3 VAL 7 THR 29 -0.65005 + 4 THR 8 LYS 27 -0.35676 + 5 PRO 9 LYS 27 -0.44069 + 6 LEU 10 ALA 26 -0.47058 + 7 LEU 10 GLN 55 -0.54716 + 8 LEU 10 GLY 56 -0.34359 + 9 SER 11 ILE 25 -0.72403 + 10 SER 11 GLN 55 -1.06649 + 11 LEU 12 THR 23 -0.48381 + 12 LEU 12 LEU 24 -0.46666 + 13 LEU 12 LEU 54 -0.52242 + 14 GLY 13 VAL 53 -0.51740 + 15 GLU 15 GLY 19 -0.79710 + 16 GLU 15 VAL 20 -0.93103 + 17 THR 16 GLY 18 -1.46862 + 18 THR 16 LEU 221 -0.31355 + 19 GLY 19 ARG 60 -0.62075 + 20 VAL 20 LYS 59 -0.44941 + 21 VAL 20 ARG 60 -0.67535 + 22 ALA 26 ASN 28 -0.50222 + 23 PRO 32 ILE 91 -0.48181 + 24 THR 33 ASP 90 -0.49968 + 25 LYS 34 THR 88 -0.31289 + 26 LYS 34 PHE 89 -0.43855 + 27 HIS 35 THR 88 -0.52310 + 28 SER 36 VAL 87 -0.54713 + 29 PHE 39 ARG 219 -0.90594 + 30 THR 41 ARG 80 -0.32742 + 31 GLU 43 ASN 45 -0.72820 + 32 GLU 43 PRO 79 -0.44779 + 33 ASP 44 ALA 78 -0.32101 + 34 SER 47 ASP 73 -0.33925 + 35 SER 47 GLY 74 -0.36978 + 36 ALA 48 LEU 72 -0.42720 + 37 VAL 49 ASN 71 -0.35183 + 38 VAL 49 THR 223 -0.68080 + 39 SER 50 PHE 70 -0.74989 + 40 ILE 51 GLN 69 -0.73755 + 41 HIS 52 GLY 68 -0.72295 + 42 VAL 53 SER 66 -1.14686 + 43 VAL 53 LEU 67 -0.30386 + 44 LEU 54 ASN 64 -0.41497 + 45 LEU 54 LYS 65 -0.59711 + 46 ARG 60 ALA 62 -1.01727 + 47 ALA 61 ASP 63 -0.88808 + 48 PRO 79 GLY 81 -0.54968 + 49 ILE 85 ALA 101 -0.65123 + 50 PHE 89 HIS 98 -0.44789 + 51 ASP 90 LEU 97 -0.73592 + 52 ILE 91 GLY 95 -0.43454 + 53 ILE 91 ILE 96 -0.42203 + 54 ASP 92 ASP 94 -0.93733 + 55 ILE 96 ILE 114 -0.34778 + 56 LEU 97 THR 113 -0.52621 + 57 HIS 98 ILE 112 -0.52936 + 58 VAL 99 LYS 111 -0.45424 + 59 SER 100 GLU 109 -0.48102 + 60 SER 100 GLN 110 -0.49633 + 61 ALA 101 LYS 108 -0.44456 + 62 LYS 102 GLY 107 -1.00020 + 63 LYS 102 LYS 108 -0.31471 + 64 ASP 103 ASN 105 -0.58159 + 65 LYS 115 SER 117 -0.93307 + 66 LEU 120 GLU 124 -0.39352 + 67 ASN 121 ASP 123 -1.11596 + 68 ASN 121 GLU 124 -0.49439 + 69 GLU 122 GLU 124 -1.01971 + 70 GLU 122 ILE 125 -0.42021 + 71 ASP 123 ILE 125 -1.07381 + 72 ASP 123 GLN 126 -0.42336 + 73 GLU 124 GLN 126 -1.41128 + 74 GLU 124 LYS 127 -0.49430 + 75 ILE 125 LYS 127 -1.06313 + 76 ILE 125 MET 128 -0.40882 + 77 GLN 126 MET 128 -1.12881 + 78 GLN 126 VAL 129 -0.68980 + 79 LYS 127 VAL 129 -1.66575 + 80 LYS 127 ARG 130 -0.70782 + 81 MET 128 ARG 130 -1.04741 + 82 MET 128 ASP 131 -0.49311 + 83 VAL 129 ASP 131 -0.84329 + 84 ARG 130 ALA 132 -0.57058 + 85 ARG 130 GLU 133 -0.31906 + 86 ASP 131 GLU 133 -1.35381 + 87 ASP 131 ALA 134 -0.45739 + 88 ALA 132 ALA 134 -0.95115 + 89 ALA 132 ASN 135 -0.50899 + 90 GLU 133 ASN 135 -1.02053 + 91 ASN 135 GLU 137 -1.26164 + 92 ASN 135 ALA 138 -0.49532 + 93 ALA 136 ALA 138 -1.07031 + 94 ALA 136 ASP 139 -0.55322 + 95 GLU 137 ASP 139 -1.52923 + 96 GLU 137 ARG 140 -0.61811 + 97 ALA 138 ARG 140 -1.38773 + 98 ALA 138 LYS 141 -0.60853 + 99 ASP 139 LYS 141 -1.21453 +100 ASP 139 PHE 142 -0.44559 +101 ARG 140 PHE 142 -0.74587 +102 ARG 140 GLU 143 -0.41353 +103 LYS 141 GLU 143 -1.30446 +104 LYS 141 GLU 144 -0.38745 +105 PHE 142 GLU 144 -0.82577 +106 PHE 142 LEU 145 -0.38005 +107 GLU 143 LEU 145 -1.19755 +108 GLU 143 VAL 146 -0.42343 +109 GLU 144 VAL 146 -0.95903 +110 GLU 144 GLN 147 -0.39804 +111 LEU 145 GLN 147 -1.00527 +112 LEU 145 THR 148 -0.38094 +113 VAL 146 THR 148 -0.76039 +114 VAL 146 ARG 149 -0.43540 +115 GLN 147 ARG 149 -1.05478 +116 GLN 147 ASN 150 -0.45671 +117 THR 148 ASN 150 -0.96866 +118 THR 148 GLN 151 -0.32616 +119 ARG 149 GLN 151 -1.05003 +120 ARG 149 GLY 152 -0.43934 +121 ASN 150 GLY 152 -1.00146 +122 ASN 150 ASP 153 -0.36806 +123 GLN 151 ASP 153 -1.26554 +124 GLN 151 HIS 154 -0.63494 +125 GLY 152 HIS 154 -2.13056 +126 GLY 152 LEU 155 -0.79705 +127 ASP 153 LEU 155 -1.20066 +128 ASP 153 LEU 156 -0.50019 +129 HIS 154 LEU 156 -0.94963 +130 HIS 154 HIS 157 -0.45499 +131 LEU 155 HIS 157 -0.87647 +132 LEU 155 SER 158 -0.50434 +133 LEU 156 SER 158 -0.99028 +134 LEU 156 THR 159 -0.50671 +135 HIS 157 THR 159 -1.01777 +136 HIS 157 ARG 160 -0.32282 +137 SER 158 ARG 160 -0.79261 +138 SER 158 LYS 161 -0.45929 +139 THR 159 LYS 161 -1.15626 +140 ARG 160 GLN 162 -0.56102 +141 LYS 161 VAL 163 -1.00034 +142 LYS 161 GLU 164 -0.31766 +143 GLN 162 GLU 164 -0.84909 +144 GLN 162 GLU 165 -0.34366 +145 VAL 163 GLU 165 -1.09830 +146 VAL 163 ALA 166 -0.46256 +147 GLU 164 ALA 166 -1.14790 +148 ALA 166 ASP 168 -1.07267 +149 ALA 166 LYS 169 -0.45996 +150 GLY 167 LYS 169 -0.68806 +151 PRO 171 ASP 173 -1.19345 +152 PRO 171 ASP 174 -0.61393 +153 ALA 172 ASP 174 -1.29033 +154 ALA 172 LYS 175 -0.44402 +155 ASP 173 LYS 175 -0.85219 +156 ASP 174 THR 176 -0.71249 +157 LYS 175 ALA 177 -0.76046 +158 LYS 175 ILE 178 -0.35955 +159 THR 176 ILE 178 -0.88805 +160 THR 176 GLU 179 -0.40243 +161 ALA 177 GLU 179 -1.06935 +162 ALA 177 SER 180 -0.57863 +163 ILE 178 SER 180 -1.34512 +164 ILE 178 ALA 181 -0.63315 +165 GLU 179 ALA 181 -1.09229 +166 GLU 179 LEU 182 -0.41795 +167 SER 180 LEU 182 -0.97292 +168 SER 180 THR 183 -0.38925 +169 ALA 181 THR 183 -1.03252 +170 ALA 181 ALA 184 -0.49320 +171 LEU 182 ALA 184 -1.18580 +172 LEU 182 LEU 185 -0.50786 +173 THR 183 LEU 185 -1.12624 +174 THR 183 GLU 186 -0.40833 +175 ALA 184 GLU 186 -1.03502 +176 ALA 184 THR 187 -0.47541 +177 LEU 185 THR 187 -1.16022 +178 LEU 185 ALA 188 -0.47994 +179 GLU 186 ALA 188 -1.05612 +180 GLU 186 LEU 189 -0.35713 +181 THR 187 LEU 189 -1.12855 +182 ALA 188 LYS 190 -0.81158 +183 ASP 193 ALA 195 -1.07600 +184 ASP 193 ALA 196 -0.40080 +185 LYS 194 ALA 196 -1.11272 +186 LYS 194 ILE 197 -0.56363 +187 ALA 195 ILE 197 -1.28390 +188 ALA 195 GLU 198 -0.67077 +189 ALA 196 GLU 198 -1.31444 +190 ALA 196 ALA 199 -0.33844 +191 ILE 197 ALA 199 -0.68475 +192 ILE 197 LYS 200 -0.38147 +193 GLU 198 LYS 200 -1.18186 +194 GLU 198 MET 201 -0.47866 +195 ALA 199 MET 201 -1.17069 +196 ALA 199 GLN 202 -0.58995 +197 LYS 200 GLN 202 -1.93895 +198 LYS 200 GLU 203 -0.54138 +199 MET 201 GLU 203 -0.91569 +200 MET 201 LEU 204 -0.40940 +201 GLN 202 LEU 204 -1.22410 +202 GLN 202 ALA 205 -0.58236 +203 GLU 203 ALA 205 -1.15323 +204 GLU 203 GLN 206 -0.39089 +205 LEU 204 GLN 206 -0.97392 +206 LEU 204 VAL 207 -0.43722 +207 ALA 205 VAL 207 -0.74925 +208 SER 208 LYS 210 -0.83730 +209 SER 208 LEU 211 -0.34823 +210 GLN 209 LEU 211 -0.79211 +211 GLN 209 MET 212 -0.36990 +212 LYS 210 MET 212 -1.29140 +213 LYS 210 GLU 213 -0.49791 +214 LEU 211 GLU 213 -1.20325 +215 LEU 211 ILE 214 -0.59766 +216 MET 212 ILE 214 -1.11078 +217 MET 212 ALA 215 -0.51203 +218 GLU 213 ALA 215 -0.95426 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.59400 + 2 VAL 7 ASN 28 -0.66541 + 3 PRO 9 LYS 27 -0.44069 + 4 LEU 10 ALA 26 -0.47058 + 5 LEU 10 GLY 56 -0.34359 + 6 SER 11 ILE 25 -0.72403 + 7 SER 11 GLN 55 -1.06649 + 8 LEU 12 THR 23 -0.48381 + 9 LEU 12 LEU 54 -0.52242 + 10 GLY 13 VAL 53 -0.51740 + 11 GLU 15 VAL 20 -0.93103 + 12 THR 16 GLY 18 -1.46862 + 13 THR 16 LEU 221 -0.31355 + 14 VAL 20 ARG 60 -0.67535 + 15 ALA 26 ASN 28 -0.50222 + 16 PRO 32 ILE 91 -0.48181 + 17 THR 33 ASP 90 -0.49968 + 18 LYS 34 PHE 89 -0.43855 + 19 HIS 35 THR 88 -0.52310 + 20 SER 36 VAL 87 -0.54713 + 21 PHE 39 ARG 219 -0.90594 + 22 THR 41 ARG 80 -0.32742 + 23 GLU 43 ASN 45 -0.72820 + 24 GLU 43 PRO 79 -0.44779 + 25 ASP 44 ALA 78 -0.32101 + 26 SER 47 GLY 74 -0.36978 + 27 ALA 48 LEU 72 -0.42720 + 28 VAL 49 ASN 71 -0.35183 + 29 VAL 49 THR 223 -0.68080 + 30 SER 50 PHE 70 -0.74989 + 31 ILE 51 GLN 69 -0.73755 + 32 HIS 52 GLY 68 -0.72295 + 33 VAL 53 SER 66 -1.14686 + 34 LEU 54 LYS 65 -0.59711 + 35 ARG 60 ALA 62 -1.01727 + 36 ALA 61 ASP 63 -0.88808 + 37 PRO 79 GLY 81 -0.54968 + 38 ILE 85 ALA 101 -0.65123 + 39 PHE 89 HIS 98 -0.44789 + 40 ASP 90 LEU 97 -0.73592 + 41 ILE 91 GLY 95 -0.43454 + 42 ASP 92 ASP 94 -0.93733 + 43 ILE 96 ILE 114 -0.34778 + 44 LEU 97 THR 113 -0.52621 + 45 HIS 98 ILE 112 -0.52936 + 46 VAL 99 LYS 111 -0.45424 + 47 SER 100 GLN 110 -0.49633 + 48 ALA 101 LYS 108 -0.44456 + 49 LYS 102 GLY 107 -1.00020 + 50 ASP 103 ASN 105 -0.58159 + 51 LYS 115 SER 117 -0.93307 + 52 LEU 120 GLU 124 -0.39352 + 53 ASN 121 ASP 123 -1.11596 + 54 ASN 121 GLU 124 -0.49439 + 55 GLU 122 GLU 124 -1.01971 + 56 GLU 122 ILE 125 -0.42021 + 57 ASP 123 ILE 125 -1.07381 + 58 ASP 123 GLN 126 -0.42336 + 59 GLU 124 GLN 126 -1.41128 + 60 GLU 124 LYS 127 -0.49430 + 61 ILE 125 LYS 127 -1.06313 + 62 ILE 125 MET 128 -0.40882 + 63 GLN 126 MET 128 -1.12881 + 64 GLN 126 VAL 129 -0.68980 + 65 LYS 127 VAL 129 -1.66575 + 66 LYS 127 ARG 130 -0.70782 + 67 MET 128 ARG 130 -1.04741 + 68 MET 128 ASP 131 -0.49311 + 69 VAL 129 ASP 131 -0.84329 + 70 ARG 130 ALA 132 -0.57058 + 71 ARG 130 GLU 133 -0.31906 + 72 ASP 131 GLU 133 -1.35381 + 73 ASP 131 ALA 134 -0.45739 + 74 ALA 132 ALA 134 -0.95115 + 75 ALA 132 ASN 135 -0.50899 + 76 GLU 133 ASN 135 -1.02053 + 77 ASN 135 GLU 137 -1.26164 + 78 ASN 135 ALA 138 -0.49532 + 79 ALA 136 ALA 138 -1.07031 + 80 ALA 136 ASP 139 -0.55322 + 81 GLU 137 ASP 139 -1.52923 + 82 GLU 137 ARG 140 -0.61811 + 83 ALA 138 ARG 140 -1.38773 + 84 ALA 138 LYS 141 -0.60853 + 85 ASP 139 LYS 141 -1.21453 + 86 ASP 139 PHE 142 -0.44559 + 87 ARG 140 PHE 142 -0.74587 + 88 ARG 140 GLU 143 -0.41353 + 89 LYS 141 GLU 143 -1.30446 + 90 LYS 141 GLU 144 -0.38745 + 91 PHE 142 GLU 144 -0.82577 + 92 PHE 142 LEU 145 -0.38005 + 93 GLU 143 LEU 145 -1.19755 + 94 GLU 143 VAL 146 -0.42343 + 95 GLU 144 VAL 146 -0.95903 + 96 GLU 144 GLN 147 -0.39804 + 97 LEU 145 GLN 147 -1.00527 + 98 LEU 145 THR 148 -0.38094 + 99 VAL 146 THR 148 -0.76039 +100 VAL 146 ARG 149 -0.43540 +101 GLN 147 ARG 149 -1.05478 +102 GLN 147 ASN 150 -0.45671 +103 THR 148 ASN 150 -0.96866 +104 THR 148 GLN 151 -0.32616 +105 ARG 149 GLN 151 -1.05003 +106 ARG 149 GLY 152 -0.43934 +107 ASN 150 GLY 152 -1.00146 +108 ASN 150 ASP 153 -0.36806 +109 GLN 151 ASP 153 -1.26554 +110 GLN 151 HIS 154 -0.63494 +111 GLY 152 HIS 154 -2.13056 +112 GLY 152 LEU 155 -0.79705 +113 ASP 153 LEU 155 -1.20066 +114 ASP 153 LEU 156 -0.50019 +115 HIS 154 LEU 156 -0.94963 +116 HIS 154 HIS 157 -0.45499 +117 LEU 155 HIS 157 -0.87647 +118 LEU 155 SER 158 -0.50434 +119 LEU 156 SER 158 -0.99028 +120 LEU 156 THR 159 -0.50671 +121 HIS 157 THR 159 -1.01777 +122 HIS 157 ARG 160 -0.32282 +123 SER 158 ARG 160 -0.79261 +124 SER 158 LYS 161 -0.45929 +125 THR 159 LYS 161 -1.15626 +126 ARG 160 GLN 162 -0.56102 +127 LYS 161 VAL 163 -1.00034 +128 LYS 161 GLU 164 -0.31766 +129 GLN 162 GLU 164 -0.84909 +130 GLN 162 GLU 165 -0.34366 +131 VAL 163 GLU 165 -1.09830 +132 VAL 163 ALA 166 -0.46256 +133 GLU 164 ALA 166 -1.14790 +134 ALA 166 ASP 168 -1.07267 +135 ALA 166 LYS 169 -0.45996 +136 GLY 167 LYS 169 -0.68806 +137 PRO 171 ASP 173 -1.19345 +138 PRO 171 ASP 174 -0.61393 +139 ALA 172 ASP 174 -1.29033 +140 ALA 172 LYS 175 -0.44402 +141 ASP 173 LYS 175 -0.85219 +142 ASP 174 THR 176 -0.71249 +143 LYS 175 ALA 177 -0.76046 +144 LYS 175 ILE 178 -0.35955 +145 THR 176 ILE 178 -0.88805 +146 THR 176 GLU 179 -0.40243 +147 ALA 177 GLU 179 -1.06935 +148 ALA 177 SER 180 -0.57863 +149 ILE 178 SER 180 -1.34512 +150 ILE 178 ALA 181 -0.63315 +151 GLU 179 ALA 181 -1.09229 +152 GLU 179 LEU 182 -0.41795 +153 SER 180 LEU 182 -0.97292 +154 SER 180 THR 183 -0.38925 +155 ALA 181 THR 183 -1.03252 +156 ALA 181 ALA 184 -0.49320 +157 LEU 182 ALA 184 -1.18580 +158 LEU 182 LEU 185 -0.50786 +159 THR 183 LEU 185 -1.12624 +160 THR 183 GLU 186 -0.40833 +161 ALA 184 GLU 186 -1.03502 +162 ALA 184 THR 187 -0.47541 +163 LEU 185 THR 187 -1.16022 +164 LEU 185 ALA 188 -0.47994 +165 GLU 186 ALA 188 -1.05612 +166 GLU 186 LEU 189 -0.35713 +167 THR 187 LEU 189 -1.12855 +168 ALA 188 LYS 190 -0.81158 +169 ASP 193 ALA 195 -1.07600 +170 ASP 193 ALA 196 -0.40080 +171 LYS 194 ALA 196 -1.11272 +172 LYS 194 ILE 197 -0.56363 +173 ALA 195 ILE 197 -1.28390 +174 ALA 195 GLU 198 -0.67077 +175 ALA 196 GLU 198 -1.31444 +176 ALA 196 ALA 199 -0.33844 +177 ILE 197 ALA 199 -0.68475 +178 ILE 197 LYS 200 -0.38147 +179 GLU 198 LYS 200 -1.18186 +180 GLU 198 MET 201 -0.47866 +181 ALA 199 MET 201 -1.17069 +182 ALA 199 GLN 202 -0.58995 +183 LYS 200 GLN 202 -1.93895 +184 LYS 200 GLU 203 -0.54138 +185 MET 201 GLU 203 -0.91569 +186 MET 201 LEU 204 -0.40940 +187 GLN 202 LEU 204 -1.22410 +188 GLN 202 ALA 205 -0.58236 +189 GLU 203 ALA 205 -1.15323 +190 GLU 203 GLN 206 -0.39089 +191 LEU 204 GLN 206 -0.97392 +192 LEU 204 VAL 207 -0.43722 +193 ALA 205 VAL 207 -0.74925 +194 SER 208 LYS 210 -0.83730 +195 SER 208 LEU 211 -0.34823 +196 GLN 209 LEU 211 -0.79211 +197 GLN 209 MET 212 -0.36990 +198 LYS 210 MET 212 -1.29140 +199 LYS 210 GLU 213 -0.49791 +200 LEU 211 GLU 213 -1.20325 +201 LEU 211 ILE 214 -0.59766 +202 MET 212 ILE 214 -1.11078 +203 MET 212 ALA 215 -0.51203 +204 GLU 213 ALA 215 -0.95426 +Helix 1 121 132 +Helix 2 135 162 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 96 101 115 110 + helix 122 133 + helix 136 163 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.372214899328013 1 + roznica 0.371340164078021 1 + roznica 0.370510435030299 1 + roznica 0.369724440336949 1 + roznica 0.368981092825438 1 + roznica 0.368279498421231 1 + roznica 0.367618960949478 1 + roznica 0.366998983191784 1 + roznica 0.366419264134123 1 + roznica 0.365879692239155 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 ILE 14 VAL 20 + 36 ILE 14 MET 21 + 37 ILE 14 ILE 51 + 38 ILE 14 HIS 52 + 39 GLU 15 MET 17 + 40 GLU 15 GLY 18 + 41 GLU 15 GLY 19 + 42 GLU 15 VAL 20 + 43 GLU 15 MET 21 + 44 GLU 15 LEU 221 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 GLY 19 ALA 61 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 PRO 32 ASP 92 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 GLU 43 ARG 80 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 SER 50 ASN 71 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ASP 73 ILE 75 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 ASN 105 +182 LYS 102 SER 106 +183 LYS 102 GLY 107 +184 LYS 102 LYS 108 +185 ASP 103 ASN 105 +186 ASP 103 SER 106 +187 ASP 103 GLY 107 +188 LYS 104 SER 106 +189 ASN 105 GLY 107 +190 SER 106 LYS 108 +191 ILE 114 ALA 116 +192 ILE 114 SER 117 +193 LYS 115 SER 117 +194 ALA 116 SER 118 +195 LEU 120 GLU 122 +196 LEU 120 ASP 123 +197 LEU 120 GLU 124 +198 ASN 121 ASP 123 +199 ASN 121 GLU 124 +200 GLU 122 GLU 124 +201 GLU 122 ILE 125 +202 ASP 123 ILE 125 +203 ASP 123 GLN 126 +204 GLU 124 GLN 126 +205 GLU 124 LYS 127 +206 ILE 125 LYS 127 +207 ILE 125 MET 128 +208 GLN 126 MET 128 +209 GLN 126 VAL 129 +210 GLN 126 ARG 130 +211 LYS 127 VAL 129 +212 LYS 127 ARG 130 +213 LYS 127 ASP 131 +214 MET 128 ARG 130 +215 MET 128 ASP 131 +216 MET 128 ALA 132 +217 VAL 129 ASP 131 +218 VAL 129 ALA 132 +219 ARG 130 ALA 132 +220 ARG 130 GLU 133 +221 ASP 131 GLU 133 +222 ASP 131 ALA 134 +223 ASP 131 ASN 135 +224 ALA 132 ALA 134 +225 ALA 132 ASN 135 +226 GLU 133 ASN 135 +227 ALA 134 ALA 136 +228 ASN 135 GLU 137 +229 ASN 135 ALA 138 +230 ASN 135 ASP 139 +231 ALA 136 ALA 138 +232 ALA 136 ASP 139 +233 ALA 136 ARG 140 +234 GLU 137 ASP 139 +235 GLU 137 ARG 140 +236 ALA 138 ARG 140 +237 ALA 138 LYS 141 +238 ALA 138 PHE 142 +239 ASP 139 LYS 141 +240 ASP 139 PHE 142 +241 ASP 139 GLU 143 +242 ARG 140 PHE 142 +243 ARG 140 GLU 143 +244 LYS 141 GLU 143 +245 LYS 141 GLU 144 +246 PHE 142 GLU 144 +247 PHE 142 LEU 145 +248 GLU 143 LEU 145 +249 GLU 143 VAL 146 +250 GLU 144 VAL 146 +251 GLU 144 GLN 147 +252 LEU 145 GLN 147 +253 LEU 145 THR 148 +254 LEU 145 ARG 149 +255 VAL 146 THR 148 +256 VAL 146 ARG 149 +257 VAL 146 ASN 150 +258 GLN 147 ARG 149 +259 GLN 147 ASN 150 +260 THR 148 ASN 150 +261 THR 148 GLN 151 +262 ARG 149 GLN 151 +263 ARG 149 GLY 152 +264 ASN 150 GLY 152 +265 ASN 150 ASP 153 +266 GLN 151 ASP 153 +267 GLN 151 HIS 154 +268 GLN 151 LEU 155 +269 GLY 152 HIS 154 +270 GLY 152 LEU 155 +271 GLY 152 LEU 156 +272 ASP 153 LEU 155 +273 ASP 153 LEU 156 +274 ASP 153 HIS 157 +275 HIS 154 LEU 156 +276 HIS 154 HIS 157 +277 HIS 154 SER 158 +278 LEU 155 HIS 157 +279 LEU 155 SER 158 +280 LEU 155 THR 159 +281 LEU 156 SER 158 +282 LEU 156 THR 159 +283 HIS 157 THR 159 +284 HIS 157 ARG 160 +285 SER 158 ARG 160 +286 SER 158 LYS 161 +287 THR 159 LYS 161 +288 THR 159 GLN 162 +289 ARG 160 GLN 162 +290 ARG 160 VAL 163 +291 LYS 161 VAL 163 +292 LYS 161 GLU 164 +293 GLN 162 GLU 164 +294 GLN 162 GLU 165 +295 VAL 163 GLU 165 +296 VAL 163 ALA 166 +297 GLU 164 ALA 166 +298 GLU 165 GLY 167 +299 ALA 166 ASP 168 +300 ALA 166 LYS 169 +301 GLY 167 LYS 169 +302 ASP 168 LEU 170 +303 LEU 170 ALA 172 +304 LEU 170 ASP 173 +305 LEU 170 ASP 174 +306 PRO 171 ASP 173 +307 PRO 171 ASP 174 +308 PRO 171 LYS 175 +309 ALA 172 ASP 174 +310 ALA 172 LYS 175 +311 ASP 173 LYS 175 +312 ASP 173 THR 176 +313 ASP 174 THR 176 +314 ASP 174 ALA 177 +315 LYS 175 ALA 177 +316 LYS 175 ILE 178 +317 THR 176 ILE 178 +318 THR 176 GLU 179 +319 THR 176 SER 180 +320 ALA 177 GLU 179 +321 ALA 177 SER 180 +322 ALA 177 ALA 181 +323 ILE 178 SER 180 +324 ILE 178 ALA 181 +325 ILE 178 LEU 182 +326 GLU 179 ALA 181 +327 GLU 179 LEU 182 +328 SER 180 LEU 182 +329 SER 180 THR 183 +330 ALA 181 THR 183 +331 ALA 181 ALA 184 +332 ALA 181 LEU 185 +333 LEU 182 ALA 184 +334 LEU 182 LEU 185 +335 THR 183 LEU 185 +336 THR 183 GLU 186 +337 ALA 184 GLU 186 +338 ALA 184 THR 187 +339 ALA 184 ALA 188 +340 LEU 185 THR 187 +341 LEU 185 ALA 188 +342 GLU 186 ALA 188 +343 GLU 186 LEU 189 +344 THR 187 LEU 189 +345 THR 187 LYS 190 +346 ALA 188 LYS 190 +347 LEU 189 GLY 191 +348 GLY 191 ASP 193 +349 GLU 192 LYS 194 +350 ASP 193 ALA 195 +351 ASP 193 ALA 196 +352 LYS 194 ALA 196 +353 LYS 194 ILE 197 +354 LYS 194 GLU 198 +355 ALA 195 ILE 197 +356 ALA 195 GLU 198 +357 ALA 196 GLU 198 +358 ALA 196 ALA 199 +359 ILE 197 ALA 199 +360 ILE 197 LYS 200 +361 ILE 197 MET 201 +362 GLU 198 LYS 200 +363 GLU 198 MET 201 +364 ALA 199 MET 201 +365 ALA 199 GLN 202 +366 LYS 200 GLN 202 +367 LYS 200 GLU 203 +368 MET 201 GLU 203 +369 MET 201 LEU 204 +370 GLN 202 LEU 204 +371 GLN 202 ALA 205 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 ALA 205 SER 208 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -207.599209493550 + VDW energy between peptide-group centers: -398.501776701414 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.58028 + 2 VAL 7 ASN 28 -0.67777 + 3 VAL 7 THR 29 -0.64737 + 4 THR 8 LYS 27 -0.36080 + 5 PRO 9 LYS 27 -0.44801 + 6 LEU 10 ALA 26 -0.46649 + 7 LEU 10 GLN 55 -0.50495 + 8 LEU 10 GLY 56 -0.32189 + 9 SER 11 ILE 25 -0.74676 + 10 SER 11 GLN 55 -0.99900 + 11 LEU 12 THR 23 -0.48455 + 12 LEU 12 LEU 24 -0.45884 + 13 LEU 12 LEU 54 -0.53711 + 14 GLY 13 VAL 53 -0.48332 + 15 ILE 14 MET 21 -0.30597 + 16 GLU 15 GLY 19 -0.73576 + 17 GLU 15 VAL 20 -1.05694 + 18 THR 16 GLY 18 -1.54926 + 19 GLY 19 ARG 60 -0.63029 + 20 VAL 20 LYS 59 -0.44635 + 21 VAL 20 ARG 60 -0.67346 + 22 PRO 32 ILE 91 -0.47709 + 23 THR 33 ASP 90 -0.49439 + 24 LYS 34 THR 88 -0.31230 + 25 LYS 34 PHE 89 -0.44815 + 26 HIS 35 THR 88 -0.51916 + 27 SER 36 VAL 87 -0.52431 + 28 PHE 39 ARG 219 -0.91058 + 29 THR 41 ARG 80 -0.32981 + 30 GLU 43 ASN 45 -0.74852 + 31 GLU 43 PRO 79 -0.40556 + 32 ASP 44 ALA 78 -0.31902 + 33 SER 47 ASP 73 -0.34187 + 34 SER 47 GLY 74 -0.35242 + 35 ALA 48 LEU 72 -0.38794 + 36 VAL 49 ASN 71 -0.33523 + 37 VAL 49 THR 223 -0.67645 + 38 SER 50 PHE 70 -0.77848 + 39 ILE 51 GLN 69 -0.77586 + 40 HIS 52 GLY 68 -0.71146 + 41 VAL 53 SER 66 -1.12662 + 42 VAL 53 LEU 67 -0.30547 + 43 LEU 54 ASN 64 -0.41038 + 44 LEU 54 LYS 65 -0.59246 + 45 ARG 60 ALA 62 -0.99665 + 46 ALA 61 ASP 63 -0.88073 + 47 PRO 79 GLY 81 -0.53628 + 48 ILE 85 ALA 101 -0.71958 + 49 PHE 89 HIS 98 -0.43751 + 50 ASP 90 LEU 97 -0.74262 + 51 ILE 91 GLY 95 -0.44039 + 52 ILE 91 ILE 96 -0.41939 + 53 ASP 92 ASP 94 -0.91680 + 54 ILE 96 ILE 114 -0.34921 + 55 LEU 97 THR 113 -0.52762 + 56 HIS 98 ILE 112 -0.52889 + 57 VAL 99 LYS 111 -0.44295 + 58 SER 100 GLU 109 -0.49700 + 59 SER 100 GLN 110 -0.45737 + 60 ALA 101 LYS 108 -0.46892 + 61 LYS 102 GLY 107 -0.94688 + 62 LYS 102 LYS 108 -0.33014 + 63 ASP 103 ASN 105 -0.63265 + 64 LYS 115 SER 117 -0.93700 + 65 LEU 120 GLU 124 -0.38305 + 66 ASN 121 ASP 123 -1.06938 + 67 ASN 121 GLU 124 -0.45934 + 68 GLU 122 GLU 124 -0.95784 + 69 GLU 122 ILE 125 -0.42690 + 70 ASP 123 ILE 125 -1.19295 + 71 ASP 123 GLN 126 -0.45897 + 72 GLU 124 GLN 126 -1.50071 + 73 GLU 124 LYS 127 -0.52607 + 74 ILE 125 LYS 127 -1.03785 + 75 ILE 125 MET 128 -0.38278 + 76 GLN 126 MET 128 -1.02432 + 77 GLN 126 VAL 129 -0.60429 + 78 LYS 127 VAL 129 -1.46974 + 79 LYS 127 ARG 130 -0.66485 + 80 MET 128 ARG 130 -1.05198 + 81 MET 128 ASP 131 -0.49188 + 82 VAL 129 ASP 131 -0.83658 + 83 ARG 130 ALA 132 -0.62750 + 84 ARG 130 GLU 133 -0.34855 + 85 ASP 131 GLU 133 -1.37694 + 86 ASP 131 ALA 134 -0.46241 + 87 ALA 132 ALA 134 -0.92882 + 88 ALA 132 ASN 135 -0.47179 + 89 GLU 133 ASN 135 -0.93690 + 90 ASN 135 GLU 137 -1.33493 + 91 ASN 135 ALA 138 -0.50200 + 92 ALA 136 ALA 138 -1.04906 + 93 ALA 136 ASP 139 -0.52392 + 94 GLU 137 ASP 139 -1.40963 + 95 GLU 137 ARG 140 -0.57560 + 96 ALA 138 ARG 140 -1.40807 + 97 ALA 138 LYS 141 -0.59729 + 98 ASP 139 LYS 141 -1.21781 + 99 ASP 139 PHE 142 -0.48919 +100 ARG 140 PHE 142 -0.81417 +101 ARG 140 GLU 143 -0.43842 +102 LYS 141 GLU 143 -1.31548 +103 LYS 141 GLU 144 -0.38320 +104 PHE 142 GLU 144 -0.79248 +105 PHE 142 LEU 145 -0.35844 +106 GLU 143 LEU 145 -1.09510 +107 GLU 143 VAL 146 -0.39896 +108 GLU 144 VAL 146 -0.97324 +109 GLU 144 GLN 147 -0.39645 +110 LEU 145 GLN 147 -1.00221 +111 LEU 145 THR 148 -0.41725 +112 VAL 146 THR 148 -0.79278 +113 VAL 146 ARG 149 -0.46229 +114 GLN 147 ARG 149 -1.07891 +115 GLN 147 ASN 150 -0.45132 +116 THR 148 ASN 150 -0.87727 +117 THR 148 GLN 151 -0.30332 +118 ARG 149 GLN 151 -0.94372 +119 ARG 149 GLY 152 -0.40289 +120 ASN 150 GLY 152 -0.98164 +121 ASN 150 ASP 153 -0.37507 +122 GLN 151 ASP 153 -1.31871 +123 GLN 151 HIS 154 -0.65179 +124 GLY 152 HIS 154 -2.12727 +125 GLY 152 LEU 155 -0.80500 +126 ASP 153 LEU 155 -1.19817 +127 ASP 153 LEU 156 -0.49999 +128 HIS 154 LEU 156 -0.96957 +129 HIS 154 HIS 157 -0.46607 +130 LEU 155 HIS 157 -0.89117 +131 LEU 155 SER 158 -0.50228 +132 LEU 156 SER 158 -0.96960 +133 LEU 156 THR 159 -0.50406 +134 HIS 157 THR 159 -1.02597 +135 HIS 157 ARG 160 -0.34097 +136 SER 158 ARG 160 -0.79709 +137 SER 158 LYS 161 -0.45761 +138 THR 159 LYS 161 -1.12876 +139 ARG 160 GLN 162 -0.51724 +140 LYS 161 VAL 163 -1.04920 +141 LYS 161 GLU 164 -0.35353 +142 GLN 162 GLU 164 -0.94777 +143 GLN 162 GLU 165 -0.37101 +144 VAL 163 GLU 165 -1.11888 +145 VAL 163 ALA 166 -0.44567 +146 GLU 164 ALA 166 -1.02571 +147 ALA 166 ASP 168 -1.06674 +148 ALA 166 LYS 169 -0.45694 +149 GLY 167 LYS 169 -0.69393 +150 PRO 171 ASP 173 -1.19537 +151 PRO 171 ASP 174 -0.61057 +152 ALA 172 ASP 174 -1.30281 +153 ALA 172 LYS 175 -0.45505 +154 ASP 173 LYS 175 -0.88158 +155 ASP 174 THR 176 -0.70928 +156 LYS 175 ALA 177 -0.76995 +157 LYS 175 ILE 178 -0.36107 +158 THR 176 ILE 178 -0.92474 +159 THR 176 GLU 179 -0.39616 +160 ALA 177 GLU 179 -1.03915 +161 ALA 177 SER 180 -0.57545 +162 ILE 178 SER 180 -1.38055 +163 ILE 178 ALA 181 -0.63425 +164 GLU 179 ALA 181 -1.10818 +165 GLU 179 LEU 182 -0.42426 +166 SER 180 LEU 182 -0.97032 +167 SER 180 THR 183 -0.39106 +168 ALA 181 THR 183 -1.02571 +169 ALA 181 ALA 184 -0.49287 +170 LEU 182 ALA 184 -1.19112 +171 LEU 182 LEU 185 -0.50901 +172 THR 183 LEU 185 -1.12429 +173 THR 183 GLU 186 -0.40516 +174 ALA 184 GLU 186 -1.02710 +175 ALA 184 THR 187 -0.47469 +176 LEU 185 THR 187 -1.17044 +177 LEU 185 ALA 188 -0.48815 +178 GLU 186 ALA 188 -1.08155 +179 GLU 186 LEU 189 -0.35999 +180 THR 187 LEU 189 -1.11706 +181 ALA 188 LYS 190 -0.79694 +182 ASP 193 ALA 195 -1.07740 +183 ASP 193 ALA 196 -0.40572 +184 LYS 194 ALA 196 -1.14410 +185 LYS 194 ILE 197 -0.56385 +186 ALA 195 ILE 197 -1.28053 +187 ALA 195 GLU 198 -0.66355 +188 ALA 196 GLU 198 -1.27446 +189 ALA 196 ALA 199 -0.34460 +190 ILE 197 ALA 199 -0.71415 +191 ILE 197 LYS 200 -0.38971 +192 GLU 198 LYS 200 -1.17016 +193 GLU 198 MET 201 -0.47908 +194 ALA 199 MET 201 -1.17111 +195 ALA 199 GLN 202 -0.57021 +196 LYS 200 GLN 202 -1.93386 +197 LYS 200 GLU 203 -0.53746 +198 MET 201 GLU 203 -0.93578 +199 MET 201 LEU 204 -0.41789 +200 GLN 202 LEU 204 -1.27864 +201 GLN 202 ALA 205 -0.58869 +202 GLU 203 ALA 205 -1.14578 +203 GLU 203 GLN 206 -0.38500 +204 LEU 204 GLN 206 -0.95472 +205 LEU 204 VAL 207 -0.42734 +206 ALA 205 VAL 207 -0.75152 +207 SER 208 LYS 210 -0.84938 +208 SER 208 LEU 211 -0.35731 +209 GLN 209 LEU 211 -0.80990 +210 GLN 209 MET 212 -0.37007 +211 LYS 210 MET 212 -1.24858 +212 LYS 210 GLU 213 -0.48797 +213 LEU 211 GLU 213 -1.19140 +214 LEU 211 ILE 214 -0.58856 +215 MET 212 ILE 214 -1.09358 +216 MET 212 ALA 215 -0.51554 +217 GLU 213 ALA 215 -0.96950 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.58028 + 2 VAL 7 ASN 28 -0.67777 + 3 PRO 9 LYS 27 -0.44801 + 4 LEU 10 ALA 26 -0.46649 + 5 LEU 10 GLY 56 -0.32189 + 6 SER 11 ILE 25 -0.74676 + 7 SER 11 GLN 55 -0.99900 + 8 LEU 12 THR 23 -0.48455 + 9 LEU 12 LEU 54 -0.53711 + 10 GLY 13 VAL 53 -0.48332 + 11 ILE 14 MET 21 -0.30597 + 12 GLU 15 VAL 20 -1.05694 + 13 THR 16 GLY 18 -1.54926 + 14 VAL 20 ARG 60 -0.67346 + 15 PRO 32 ILE 91 -0.47709 + 16 THR 33 ASP 90 -0.49439 + 17 LYS 34 PHE 89 -0.44815 + 18 HIS 35 THR 88 -0.51916 + 19 SER 36 VAL 87 -0.52431 + 20 PHE 39 ARG 219 -0.91058 + 21 THR 41 ARG 80 -0.32981 + 22 GLU 43 ASN 45 -0.74852 + 23 GLU 43 PRO 79 -0.40556 + 24 ASP 44 ALA 78 -0.31902 + 25 SER 47 GLY 74 -0.35242 + 26 ALA 48 LEU 72 -0.38794 + 27 VAL 49 ASN 71 -0.33523 + 28 VAL 49 THR 223 -0.67645 + 29 SER 50 PHE 70 -0.77848 + 30 ILE 51 GLN 69 -0.77586 + 31 HIS 52 GLY 68 -0.71146 + 32 VAL 53 SER 66 -1.12662 + 33 LEU 54 LYS 65 -0.59246 + 34 ARG 60 ALA 62 -0.99665 + 35 ALA 61 ASP 63 -0.88073 + 36 PRO 79 GLY 81 -0.53628 + 37 ILE 85 ALA 101 -0.71958 + 38 PHE 89 HIS 98 -0.43751 + 39 ASP 90 LEU 97 -0.74262 + 40 ILE 91 GLY 95 -0.44039 + 41 ASP 92 ASP 94 -0.91680 + 42 ILE 96 ILE 114 -0.34921 + 43 LEU 97 THR 113 -0.52762 + 44 HIS 98 ILE 112 -0.52889 + 45 VAL 99 LYS 111 -0.44295 + 46 SER 100 GLU 109 -0.49700 + 47 ALA 101 LYS 108 -0.46892 + 48 LYS 102 GLY 107 -0.94688 + 49 ASP 103 ASN 105 -0.63265 + 50 LYS 115 SER 117 -0.93700 + 51 LEU 120 GLU 124 -0.38305 + 52 ASN 121 ASP 123 -1.06938 + 53 ASN 121 GLU 124 -0.45934 + 54 GLU 122 GLU 124 -0.95784 + 55 GLU 122 ILE 125 -0.42690 + 56 ASP 123 ILE 125 -1.19295 + 57 ASP 123 GLN 126 -0.45897 + 58 GLU 124 GLN 126 -1.50071 + 59 GLU 124 LYS 127 -0.52607 + 60 ILE 125 LYS 127 -1.03785 + 61 ILE 125 MET 128 -0.38278 + 62 GLN 126 MET 128 -1.02432 + 63 GLN 126 VAL 129 -0.60429 + 64 LYS 127 VAL 129 -1.46974 + 65 LYS 127 ARG 130 -0.66485 + 66 MET 128 ARG 130 -1.05198 + 67 MET 128 ASP 131 -0.49188 + 68 VAL 129 ASP 131 -0.83658 + 69 ARG 130 ALA 132 -0.62750 + 70 ARG 130 GLU 133 -0.34855 + 71 ASP 131 GLU 133 -1.37694 + 72 ASP 131 ALA 134 -0.46241 + 73 ALA 132 ALA 134 -0.92882 + 74 ALA 132 ASN 135 -0.47179 + 75 GLU 133 ASN 135 -0.93690 + 76 ASN 135 GLU 137 -1.33493 + 77 ASN 135 ALA 138 -0.50200 + 78 ALA 136 ALA 138 -1.04906 + 79 ALA 136 ASP 139 -0.52392 + 80 GLU 137 ASP 139 -1.40963 + 81 GLU 137 ARG 140 -0.57560 + 82 ALA 138 ARG 140 -1.40807 + 83 ALA 138 LYS 141 -0.59729 + 84 ASP 139 LYS 141 -1.21781 + 85 ASP 139 PHE 142 -0.48919 + 86 ARG 140 PHE 142 -0.81417 + 87 ARG 140 GLU 143 -0.43842 + 88 LYS 141 GLU 143 -1.31548 + 89 LYS 141 GLU 144 -0.38320 + 90 PHE 142 GLU 144 -0.79248 + 91 PHE 142 LEU 145 -0.35844 + 92 GLU 143 LEU 145 -1.09510 + 93 GLU 143 VAL 146 -0.39896 + 94 GLU 144 VAL 146 -0.97324 + 95 GLU 144 GLN 147 -0.39645 + 96 LEU 145 GLN 147 -1.00221 + 97 LEU 145 THR 148 -0.41725 + 98 VAL 146 THR 148 -0.79278 + 99 VAL 146 ARG 149 -0.46229 +100 GLN 147 ARG 149 -1.07891 +101 GLN 147 ASN 150 -0.45132 +102 THR 148 ASN 150 -0.87727 +103 THR 148 GLN 151 -0.30332 +104 ARG 149 GLN 151 -0.94372 +105 ARG 149 GLY 152 -0.40289 +106 ASN 150 GLY 152 -0.98164 +107 ASN 150 ASP 153 -0.37507 +108 GLN 151 ASP 153 -1.31871 +109 GLN 151 HIS 154 -0.65179 +110 GLY 152 HIS 154 -2.12727 +111 GLY 152 LEU 155 -0.80500 +112 ASP 153 LEU 155 -1.19817 +113 ASP 153 LEU 156 -0.49999 +114 HIS 154 LEU 156 -0.96957 +115 HIS 154 HIS 157 -0.46607 +116 LEU 155 HIS 157 -0.89117 +117 LEU 155 SER 158 -0.50228 +118 LEU 156 SER 158 -0.96960 +119 LEU 156 THR 159 -0.50406 +120 HIS 157 THR 159 -1.02597 +121 HIS 157 ARG 160 -0.34097 +122 SER 158 ARG 160 -0.79709 +123 SER 158 LYS 161 -0.45761 +124 THR 159 LYS 161 -1.12876 +125 ARG 160 GLN 162 -0.51724 +126 LYS 161 VAL 163 -1.04920 +127 LYS 161 GLU 164 -0.35353 +128 GLN 162 GLU 164 -0.94777 +129 GLN 162 GLU 165 -0.37101 +130 VAL 163 GLU 165 -1.11888 +131 VAL 163 ALA 166 -0.44567 +132 GLU 164 ALA 166 -1.02571 +133 ALA 166 ASP 168 -1.06674 +134 ALA 166 LYS 169 -0.45694 +135 GLY 167 LYS 169 -0.69393 +136 PRO 171 ASP 173 -1.19537 +137 PRO 171 ASP 174 -0.61057 +138 ALA 172 ASP 174 -1.30281 +139 ALA 172 LYS 175 -0.45505 +140 ASP 173 LYS 175 -0.88158 +141 ASP 174 THR 176 -0.70928 +142 LYS 175 ALA 177 -0.76995 +143 LYS 175 ILE 178 -0.36107 +144 THR 176 ILE 178 -0.92474 +145 THR 176 GLU 179 -0.39616 +146 ALA 177 GLU 179 -1.03915 +147 ALA 177 SER 180 -0.57545 +148 ILE 178 SER 180 -1.38055 +149 ILE 178 ALA 181 -0.63425 +150 GLU 179 ALA 181 -1.10818 +151 GLU 179 LEU 182 -0.42426 +152 SER 180 LEU 182 -0.97032 +153 SER 180 THR 183 -0.39106 +154 ALA 181 THR 183 -1.02571 +155 ALA 181 ALA 184 -0.49287 +156 LEU 182 ALA 184 -1.19112 +157 LEU 182 LEU 185 -0.50901 +158 THR 183 LEU 185 -1.12429 +159 THR 183 GLU 186 -0.40516 +160 ALA 184 GLU 186 -1.02710 +161 ALA 184 THR 187 -0.47469 +162 LEU 185 THR 187 -1.17044 +163 LEU 185 ALA 188 -0.48815 +164 GLU 186 ALA 188 -1.08155 +165 GLU 186 LEU 189 -0.35999 +166 THR 187 LEU 189 -1.11706 +167 ALA 188 LYS 190 -0.79694 +168 ASP 193 ALA 195 -1.07740 +169 ASP 193 ALA 196 -0.40572 +170 LYS 194 ALA 196 -1.14410 +171 LYS 194 ILE 197 -0.56385 +172 ALA 195 ILE 197 -1.28053 +173 ALA 195 GLU 198 -0.66355 +174 ALA 196 GLU 198 -1.27446 +175 ALA 196 ALA 199 -0.34460 +176 ILE 197 ALA 199 -0.71415 +177 ILE 197 LYS 200 -0.38971 +178 GLU 198 LYS 200 -1.17016 +179 GLU 198 MET 201 -0.47908 +180 ALA 199 MET 201 -1.17111 +181 ALA 199 GLN 202 -0.57021 +182 LYS 200 GLN 202 -1.93386 +183 LYS 200 GLU 203 -0.53746 +184 MET 201 GLU 203 -0.93578 +185 MET 201 LEU 204 -0.41789 +186 GLN 202 LEU 204 -1.27864 +187 GLN 202 ALA 205 -0.58869 +188 GLU 203 ALA 205 -1.14578 +189 GLU 203 GLN 206 -0.38500 +190 LEU 204 GLN 206 -0.95472 +191 LEU 204 VAL 207 -0.42734 +192 ALA 205 VAL 207 -0.75152 +193 SER 208 LYS 210 -0.84938 +194 SER 208 LEU 211 -0.35731 +195 GLN 209 LEU 211 -0.80990 +196 GLN 209 MET 212 -0.37007 +197 LYS 210 MET 212 -1.24858 +198 LYS 210 GLU 213 -0.48797 +199 LEU 211 GLU 213 -1.19140 +200 LEU 211 ILE 214 -0.58856 +201 MET 212 ILE 214 -1.09358 +202 MET 212 ALA 215 -0.51554 +203 GLU 213 ALA 215 -0.96950 +Helix 1 121 132 +Helix 2 135 162 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 95 99 114 110 +antiparallel beta 6 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 163 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.365379417927271 1 + roznica 0.364919593906194 1 + roznica 0.364500597005907 1 + roznica 0.364122927285825 1 + roznica 0.363787182760524 1 + roznica 0.363494031549659 1 + roznica 0.363244182314249 1 + roznica 0.363038354062543 1 + roznica 0.362877246648030 1 +Velocities reset to random values, time 2.00 +Momenta zeroed out, time 2.00 + roznica 0.362769808720838 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 ILE 14 VAL 20 + 36 ILE 14 MET 21 + 37 ILE 14 ILE 51 + 38 ILE 14 HIS 52 + 39 GLU 15 MET 17 + 40 GLU 15 GLY 18 + 41 GLU 15 GLY 19 + 42 GLU 15 VAL 20 + 43 GLU 15 MET 21 + 44 GLU 15 LEU 221 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 GLY 19 ALA 61 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 PRO 32 ASP 92 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 GLU 43 ARG 80 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 SER 50 ASN 71 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ASP 73 ILE 75 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 ASN 105 +182 LYS 102 SER 106 +183 LYS 102 GLY 107 +184 LYS 102 LYS 108 +185 ASP 103 ASN 105 +186 ASP 103 SER 106 +187 ASP 103 GLY 107 +188 LYS 104 SER 106 +189 ASN 105 GLY 107 +190 SER 106 LYS 108 +191 ILE 114 ALA 116 +192 ILE 114 SER 117 +193 LYS 115 SER 117 +194 ALA 116 SER 118 +195 LEU 120 GLU 122 +196 LEU 120 ASP 123 +197 LEU 120 GLU 124 +198 ASN 121 ASP 123 +199 ASN 121 GLU 124 +200 ASN 121 ILE 125 +201 GLU 122 GLU 124 +202 GLU 122 ILE 125 +203 ASP 123 ILE 125 +204 ASP 123 GLN 126 +205 GLU 124 GLN 126 +206 GLU 124 LYS 127 +207 ILE 125 LYS 127 +208 ILE 125 MET 128 +209 GLN 126 MET 128 +210 GLN 126 VAL 129 +211 GLN 126 ARG 130 +212 LYS 127 VAL 129 +213 LYS 127 ARG 130 +214 LYS 127 ASP 131 +215 MET 128 ARG 130 +216 MET 128 ASP 131 +217 MET 128 ALA 132 +218 VAL 129 ASP 131 +219 VAL 129 ALA 132 +220 ARG 130 ALA 132 +221 ARG 130 GLU 133 +222 ASP 131 GLU 133 +223 ASP 131 ALA 134 +224 ASP 131 ASN 135 +225 ALA 132 ALA 134 +226 ALA 132 ASN 135 +227 GLU 133 ASN 135 +228 ALA 134 ALA 136 +229 ASN 135 GLU 137 +230 ASN 135 ALA 138 +231 ASN 135 ASP 139 +232 ALA 136 ALA 138 +233 ALA 136 ASP 139 +234 ALA 136 ARG 140 +235 GLU 137 ASP 139 +236 GLU 137 ARG 140 +237 ALA 138 ARG 140 +238 ALA 138 LYS 141 +239 ALA 138 PHE 142 +240 ASP 139 LYS 141 +241 ASP 139 PHE 142 +242 ASP 139 GLU 143 +243 ARG 140 PHE 142 +244 ARG 140 GLU 143 +245 LYS 141 GLU 143 +246 LYS 141 GLU 144 +247 PHE 142 GLU 144 +248 PHE 142 LEU 145 +249 GLU 143 LEU 145 +250 GLU 143 VAL 146 +251 GLU 144 VAL 146 +252 GLU 144 GLN 147 +253 GLU 144 THR 148 +254 LEU 145 GLN 147 +255 LEU 145 THR 148 +256 LEU 145 ARG 149 +257 VAL 146 THR 148 +258 VAL 146 ARG 149 +259 VAL 146 ASN 150 +260 GLN 147 ARG 149 +261 GLN 147 ASN 150 +262 THR 148 ASN 150 +263 THR 148 GLN 151 +264 ARG 149 GLN 151 +265 ARG 149 GLY 152 +266 ASN 150 GLY 152 +267 ASN 150 ASP 153 +268 GLN 151 ASP 153 +269 GLN 151 HIS 154 +270 GLN 151 LEU 155 +271 GLY 152 HIS 154 +272 GLY 152 LEU 155 +273 GLY 152 LEU 156 +274 ASP 153 LEU 155 +275 ASP 153 LEU 156 +276 ASP 153 HIS 157 +277 HIS 154 LEU 156 +278 HIS 154 HIS 157 +279 HIS 154 SER 158 +280 LEU 155 HIS 157 +281 LEU 155 SER 158 +282 LEU 155 THR 159 +283 LEU 156 SER 158 +284 LEU 156 THR 159 +285 HIS 157 THR 159 +286 HIS 157 ARG 160 +287 SER 158 ARG 160 +288 SER 158 LYS 161 +289 THR 159 LYS 161 +290 THR 159 GLN 162 +291 ARG 160 GLN 162 +292 ARG 160 VAL 163 +293 LYS 161 VAL 163 +294 LYS 161 GLU 164 +295 GLN 162 GLU 164 +296 GLN 162 GLU 165 +297 VAL 163 GLU 165 +298 VAL 163 ALA 166 +299 GLU 164 ALA 166 +300 GLU 165 GLY 167 +301 ALA 166 ASP 168 +302 ALA 166 LYS 169 +303 GLY 167 LYS 169 +304 ASP 168 LEU 170 +305 LEU 170 ALA 172 +306 LEU 170 ASP 173 +307 LEU 170 ASP 174 +308 PRO 171 ASP 173 +309 PRO 171 ASP 174 +310 PRO 171 LYS 175 +311 ALA 172 ASP 174 +312 ALA 172 LYS 175 +313 ASP 173 LYS 175 +314 ASP 173 THR 176 +315 ASP 174 THR 176 +316 ASP 174 ALA 177 +317 LYS 175 ALA 177 +318 LYS 175 ILE 178 +319 THR 176 ILE 178 +320 THR 176 GLU 179 +321 THR 176 SER 180 +322 ALA 177 GLU 179 +323 ALA 177 SER 180 +324 ALA 177 ALA 181 +325 ILE 178 SER 180 +326 ILE 178 ALA 181 +327 ILE 178 LEU 182 +328 GLU 179 ALA 181 +329 GLU 179 LEU 182 +330 SER 180 LEU 182 +331 SER 180 THR 183 +332 ALA 181 THR 183 +333 ALA 181 ALA 184 +334 ALA 181 LEU 185 +335 LEU 182 ALA 184 +336 LEU 182 LEU 185 +337 THR 183 LEU 185 +338 THR 183 GLU 186 +339 ALA 184 GLU 186 +340 ALA 184 THR 187 +341 ALA 184 ALA 188 +342 LEU 185 THR 187 +343 LEU 185 ALA 188 +344 GLU 186 ALA 188 +345 GLU 186 LEU 189 +346 THR 187 LEU 189 +347 THR 187 LYS 190 +348 ALA 188 LYS 190 +349 LEU 189 GLY 191 +350 GLY 191 ASP 193 +351 GLU 192 LYS 194 +352 ASP 193 ALA 195 +353 ASP 193 ALA 196 +354 LYS 194 ALA 196 +355 LYS 194 ILE 197 +356 LYS 194 GLU 198 +357 ALA 195 ILE 197 +358 ALA 195 GLU 198 +359 ALA 196 GLU 198 +360 ALA 196 ALA 199 +361 ILE 197 ALA 199 +362 ILE 197 LYS 200 +363 ILE 197 MET 201 +364 GLU 198 LYS 200 +365 GLU 198 MET 201 +366 ALA 199 MET 201 +367 ALA 199 GLN 202 +368 LYS 200 GLN 202 +369 LYS 200 GLU 203 +370 MET 201 GLU 203 +371 MET 201 LEU 204 +372 MET 201 ALA 205 +373 GLN 202 LEU 204 +374 GLN 202 ALA 205 +375 GLU 203 ALA 205 +376 GLU 203 GLN 206 +377 LEU 204 GLN 206 +378 LEU 204 VAL 207 +379 ALA 205 VAL 207 +380 ALA 205 SER 208 +381 GLN 206 SER 208 +382 VAL 207 GLN 209 +383 SER 208 LYS 210 +384 SER 208 LEU 211 +385 GLN 209 LEU 211 +386 GLN 209 MET 212 +387 LYS 210 MET 212 +388 LYS 210 GLU 213 +389 LYS 210 ILE 214 +390 LEU 211 GLU 213 +391 LEU 211 ILE 214 +392 LEU 211 ALA 215 +393 MET 212 ILE 214 +394 MET 212 ALA 215 +395 GLU 213 ALA 215 + Hairpins: + +LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -207.788848548522 + VDW energy between peptide-group centers: -396.603645993363 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.57330 + 2 VAL 7 ASN 28 -0.68554 + 3 VAL 7 THR 29 -0.64581 + 4 THR 8 LYS 27 -0.36369 + 5 PRO 9 LYS 27 -0.45130 + 6 LEU 10 ALA 26 -0.46130 + 7 LEU 10 GLN 55 -0.46493 + 8 LEU 10 GLY 56 -0.30126 + 9 SER 11 ILE 25 -0.77128 + 10 SER 11 GLN 55 -0.94603 + 11 LEU 12 THR 23 -0.48373 + 12 LEU 12 LEU 24 -0.44188 + 13 LEU 12 LEU 54 -0.54750 + 14 GLY 13 VAL 53 -0.44362 + 15 ILE 14 MET 21 -0.32230 + 16 GLU 15 GLY 19 -0.65309 + 17 GLU 15 VAL 20 -1.18163 + 18 THR 16 GLY 18 -1.66819 + 19 GLY 19 ARG 60 -0.64494 + 20 VAL 20 LYS 59 -0.44877 + 21 VAL 20 ARG 60 -0.68069 + 22 PRO 32 ILE 91 -0.47076 + 23 THR 33 ASP 90 -0.49126 + 24 LYS 34 THR 88 -0.31431 + 25 LYS 34 PHE 89 -0.45652 + 26 HIS 35 THR 88 -0.50970 + 27 SER 36 VAL 87 -0.50209 + 28 PHE 39 ARG 219 -0.91602 + 29 THR 41 ARG 80 -0.33344 + 30 GLU 43 ASN 45 -0.74908 + 31 GLU 43 PRO 79 -0.39047 + 32 ASP 44 ALA 78 -0.31657 + 33 SER 47 ASP 73 -0.34202 + 34 SER 47 GLY 74 -0.33459 + 35 ALA 48 LEU 72 -0.35244 + 36 VAL 49 ASN 71 -0.31913 + 37 VAL 49 THR 223 -0.67849 + 38 SER 50 PHE 70 -0.79138 + 39 ILE 51 GLN 69 -0.80813 + 40 HIS 52 GLY 68 -0.70285 + 41 VAL 53 SER 66 -1.10873 + 42 VAL 53 LEU 67 -0.30366 + 43 LEU 54 ASN 64 -0.40383 + 44 LEU 54 LYS 65 -0.59070 + 45 ARG 60 ALA 62 -0.97736 + 46 ALA 61 ASP 63 -0.87557 + 47 PRO 79 GLY 81 -0.52065 + 48 ILE 85 ALA 101 -0.79287 + 49 PHE 89 HIS 98 -0.43276 + 50 ASP 90 LEU 97 -0.74372 + 51 ILE 91 GLY 95 -0.44603 + 52 ILE 91 ILE 96 -0.41929 + 53 ASP 92 ASP 94 -0.90309 + 54 ILE 96 ILE 114 -0.35145 + 55 LEU 97 THR 113 -0.52499 + 56 HIS 98 ILE 112 -0.53357 + 57 VAL 99 LYS 111 -0.43154 + 58 SER 100 GLU 109 -0.50541 + 59 SER 100 GLN 110 -0.41881 + 60 ALA 101 LYS 108 -0.48136 + 61 LYS 102 GLY 107 -0.87853 + 62 LYS 102 LYS 108 -0.34655 + 63 ASP 103 ASN 105 -0.69979 + 64 LYS 115 SER 117 -0.93948 + 65 LEU 120 GLU 124 -0.37688 + 66 ASN 121 ASP 123 -1.04491 + 67 ASN 121 GLU 124 -0.44501 + 68 GLU 122 GLU 124 -0.94543 + 69 GLU 122 ILE 125 -0.43608 + 70 ASP 123 ILE 125 -1.27837 + 71 ASP 123 GLN 126 -0.48496 + 72 GLU 124 GLN 126 -1.59157 + 73 GLU 124 LYS 127 -0.56135 + 74 ILE 125 LYS 127 -1.05653 + 75 ILE 125 MET 128 -0.36536 + 76 GLN 126 MET 128 -0.96729 + 77 GLN 126 VAL 129 -0.54565 + 78 LYS 127 VAL 129 -1.33174 + 79 LYS 127 ARG 130 -0.62357 + 80 MET 128 ARG 130 -1.04008 + 81 MET 128 ASP 131 -0.48687 + 82 VAL 129 ASP 131 -0.84597 + 83 ARG 130 ALA 132 -0.66462 + 84 ARG 130 GLU 133 -0.36973 + 85 ASP 131 GLU 133 -1.42152 + 86 ASP 131 ALA 134 -0.46899 + 87 ALA 132 ALA 134 -0.91851 + 88 ALA 132 ASN 135 -0.44761 + 89 GLU 133 ASN 135 -0.89281 + 90 ASN 135 GLU 137 -1.43055 + 91 ASN 135 ALA 138 -0.50753 + 92 ALA 136 ALA 138 -1.04430 + 93 ALA 136 ASP 139 -0.50534 + 94 GLU 137 ASP 139 -1.34856 + 95 GLU 137 ARG 140 -0.54852 + 96 ALA 138 ARG 140 -1.42266 + 97 ALA 138 LYS 141 -0.58823 + 98 ASP 139 LYS 141 -1.22654 + 99 ASP 139 PHE 142 -0.51874 +100 ARG 140 PHE 142 -0.85830 +101 ARG 140 GLU 143 -0.46042 +102 LYS 141 GLU 143 -1.35275 +103 LYS 141 GLU 144 -0.38187 +104 PHE 142 GLU 144 -0.77110 +105 PHE 142 LEU 145 -0.34401 +106 GLU 143 LEU 145 -1.03667 +107 GLU 143 VAL 146 -0.38219 +108 GLU 144 VAL 146 -0.97460 +109 GLU 144 GLN 147 -0.39379 +110 LEU 145 GLN 147 -1.01418 +111 LEU 145 THR 148 -0.44478 +112 VAL 146 THR 148 -0.80210 +113 VAL 146 ARG 149 -0.48453 +114 GLN 147 ARG 149 -1.12861 +115 GLN 147 ASN 150 -0.44907 +116 THR 148 ASN 150 -0.80561 +117 ARG 149 GLN 151 -0.88381 +118 ARG 149 GLY 152 -0.37829 +119 ASN 150 GLY 152 -0.96793 +120 ASN 150 ASP 153 -0.38001 +121 GLN 151 ASP 153 -1.35331 +122 GLN 151 HIS 154 -0.66059 +123 GLY 152 HIS 154 -2.11960 +124 GLY 152 LEU 155 -0.81055 +125 ASP 153 LEU 155 -1.19774 +126 ASP 153 LEU 156 -0.50077 +127 HIS 154 LEU 156 -0.99139 +128 HIS 154 HIS 157 -0.47757 +129 LEU 155 HIS 157 -0.90458 +130 LEU 155 SER 158 -0.50256 +131 LEU 156 SER 158 -0.96059 +132 LEU 156 THR 159 -0.50790 +133 HIS 157 THR 159 -1.03772 +134 HIS 157 ARG 160 -0.34550 +135 SER 158 ARG 160 -0.77640 +136 SER 158 LYS 161 -0.44973 +137 THR 159 LYS 161 -1.10978 +138 LYS 161 VAL 163 -1.09831 +139 LYS 161 GLU 164 -0.38758 +140 GLN 162 GLU 164 -1.03817 +141 GLN 162 GLU 165 -0.38931 +142 VAL 163 GLU 165 -1.13679 +143 VAL 163 ALA 166 -0.43360 +144 GLU 164 ALA 166 -0.96294 +145 ALA 166 ASP 168 -1.05692 +146 ALA 166 LYS 169 -0.45127 +147 GLY 167 LYS 169 -0.70065 +148 PRO 171 ASP 173 -1.20156 +149 PRO 171 ASP 174 -0.60834 +150 ALA 172 ASP 174 -1.31494 +151 ALA 172 LYS 175 -0.46260 +152 ASP 173 LYS 175 -0.90343 +153 ASP 174 THR 176 -0.71416 +154 LYS 175 ALA 177 -0.77814 +155 LYS 175 ILE 178 -0.36229 +156 THR 176 ILE 178 -0.95673 +157 THR 176 GLU 179 -0.39004 +158 ALA 177 GLU 179 -1.01416 +159 ALA 177 SER 180 -0.57280 +160 ILE 178 SER 180 -1.41664 +161 ILE 178 ALA 181 -0.63694 +162 GLU 179 ALA 181 -1.11959 +163 GLU 179 LEU 182 -0.42902 +164 SER 180 LEU 182 -0.97123 +165 SER 180 THR 183 -0.39303 +166 ALA 181 THR 183 -1.01836 +167 ALA 181 ALA 184 -0.49254 +168 LEU 182 ALA 184 -1.19780 +169 LEU 182 LEU 185 -0.51024 +170 THR 183 LEU 185 -1.12323 +171 THR 183 GLU 186 -0.40269 +172 ALA 184 GLU 186 -1.01858 +173 ALA 184 THR 187 -0.47389 +174 LEU 185 THR 187 -1.18085 +175 LEU 185 ALA 188 -0.49537 +176 GLU 186 ALA 188 -1.10291 +177 GLU 186 LEU 189 -0.36401 +178 THR 187 LEU 189 -1.11058 +179 ALA 188 LYS 190 -0.78371 +180 ASP 193 ALA 195 -1.07385 +181 ASP 193 ALA 196 -0.40995 +182 LYS 194 ALA 196 -1.17176 +183 LYS 194 ILE 197 -0.56539 +184 ALA 195 ILE 197 -1.27939 +185 ALA 195 GLU 198 -0.65848 +186 ALA 196 GLU 198 -1.23552 +187 ALA 196 ALA 199 -0.34764 +188 ILE 197 ALA 199 -0.73096 +189 ILE 197 LYS 200 -0.39278 +190 GLU 198 LYS 200 -1.15348 +191 GLU 198 MET 201 -0.47408 +192 ALA 199 MET 201 -1.15461 +193 ALA 199 GLN 202 -0.55436 +194 LYS 200 GLN 202 -1.94219 +195 LYS 200 GLU 203 -0.54060 +196 MET 201 GLU 203 -0.96484 +197 MET 201 LEU 204 -0.42939 +198 GLN 202 LEU 204 -1.32648 +199 GLN 202 ALA 205 -0.59596 +200 GLU 203 ALA 205 -1.14892 +201 GLU 203 GLN 206 -0.37927 +202 LEU 204 GLN 206 -0.93825 +203 LEU 204 VAL 207 -0.41931 +204 ALA 205 VAL 207 -0.75258 +205 SER 208 LYS 210 -0.86033 +206 SER 208 LEU 211 -0.36362 +207 GLN 209 LEU 211 -0.82325 +208 GLN 209 MET 212 -0.36953 +209 LYS 210 MET 212 -1.21514 +210 LYS 210 GLU 213 -0.47946 +211 LEU 211 GLU 213 -1.18253 +212 LEU 211 ILE 214 -0.58313 +213 MET 212 ILE 214 -1.08458 +214 MET 212 ALA 215 -0.51856 +215 GLU 213 ALA 215 -0.97663 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.57330 + 2 VAL 7 ASN 28 -0.68554 + 3 PRO 9 LYS 27 -0.45130 + 4 LEU 10 ALA 26 -0.46130 + 5 LEU 10 GLY 56 -0.30126 + 6 SER 11 ILE 25 -0.77128 + 7 SER 11 GLN 55 -0.94603 + 8 LEU 12 THR 23 -0.48373 + 9 LEU 12 LEU 54 -0.54750 + 10 GLY 13 VAL 53 -0.44362 + 11 ILE 14 MET 21 -0.32230 + 12 GLU 15 VAL 20 -1.18163 + 13 THR 16 GLY 18 -1.66819 + 14 VAL 20 ARG 60 -0.68069 + 15 PRO 32 ILE 91 -0.47076 + 16 THR 33 ASP 90 -0.49126 + 17 LYS 34 PHE 89 -0.45652 + 18 HIS 35 THR 88 -0.50970 + 19 SER 36 VAL 87 -0.50209 + 20 PHE 39 ARG 219 -0.91602 + 21 THR 41 ARG 80 -0.33344 + 22 GLU 43 ASN 45 -0.74908 + 23 GLU 43 PRO 79 -0.39047 + 24 ASP 44 ALA 78 -0.31657 + 25 SER 47 ASP 73 -0.34202 + 26 ALA 48 LEU 72 -0.35244 + 27 VAL 49 ASN 71 -0.31913 + 28 VAL 49 THR 223 -0.67849 + 29 SER 50 PHE 70 -0.79138 + 30 ILE 51 GLN 69 -0.80813 + 31 HIS 52 GLY 68 -0.70285 + 32 VAL 53 SER 66 -1.10873 + 33 LEU 54 LYS 65 -0.59070 + 34 ARG 60 ALA 62 -0.97736 + 35 ALA 61 ASP 63 -0.87557 + 36 PRO 79 GLY 81 -0.52065 + 37 ILE 85 ALA 101 -0.79287 + 38 PHE 89 HIS 98 -0.43276 + 39 ASP 90 LEU 97 -0.74372 + 40 ILE 91 GLY 95 -0.44603 + 41 ASP 92 ASP 94 -0.90309 + 42 ILE 96 ILE 114 -0.35145 + 43 LEU 97 THR 113 -0.52499 + 44 HIS 98 ILE 112 -0.53357 + 45 VAL 99 LYS 111 -0.43154 + 46 SER 100 GLU 109 -0.50541 + 47 ALA 101 LYS 108 -0.48136 + 48 LYS 102 GLY 107 -0.87853 + 49 ASP 103 ASN 105 -0.69979 + 50 LYS 115 SER 117 -0.93948 + 51 LEU 120 GLU 124 -0.37688 + 52 ASN 121 ASP 123 -1.04491 + 53 ASN 121 GLU 124 -0.44501 + 54 GLU 122 GLU 124 -0.94543 + 55 GLU 122 ILE 125 -0.43608 + 56 ASP 123 ILE 125 -1.27837 + 57 ASP 123 GLN 126 -0.48496 + 58 GLU 124 GLN 126 -1.59157 + 59 GLU 124 LYS 127 -0.56135 + 60 ILE 125 LYS 127 -1.05653 + 61 ILE 125 MET 128 -0.36536 + 62 GLN 126 MET 128 -0.96729 + 63 GLN 126 VAL 129 -0.54565 + 64 LYS 127 VAL 129 -1.33174 + 65 LYS 127 ARG 130 -0.62357 + 66 MET 128 ARG 130 -1.04008 + 67 MET 128 ASP 131 -0.48687 + 68 VAL 129 ASP 131 -0.84597 + 69 ARG 130 ALA 132 -0.66462 + 70 ARG 130 GLU 133 -0.36973 + 71 ASP 131 GLU 133 -1.42152 + 72 ASP 131 ALA 134 -0.46899 + 73 ALA 132 ALA 134 -0.91851 + 74 ALA 132 ASN 135 -0.44761 + 75 GLU 133 ASN 135 -0.89281 + 76 ASN 135 GLU 137 -1.43055 + 77 ASN 135 ALA 138 -0.50753 + 78 ALA 136 ALA 138 -1.04430 + 79 ALA 136 ASP 139 -0.50534 + 80 GLU 137 ASP 139 -1.34856 + 81 GLU 137 ARG 140 -0.54852 + 82 ALA 138 ARG 140 -1.42266 + 83 ALA 138 LYS 141 -0.58823 + 84 ASP 139 LYS 141 -1.22654 + 85 ASP 139 PHE 142 -0.51874 + 86 ARG 140 PHE 142 -0.85830 + 87 ARG 140 GLU 143 -0.46042 + 88 LYS 141 GLU 143 -1.35275 + 89 LYS 141 GLU 144 -0.38187 + 90 PHE 142 GLU 144 -0.77110 + 91 PHE 142 LEU 145 -0.34401 + 92 GLU 143 LEU 145 -1.03667 + 93 GLU 143 VAL 146 -0.38219 + 94 GLU 144 VAL 146 -0.97460 + 95 GLU 144 GLN 147 -0.39379 + 96 LEU 145 GLN 147 -1.01418 + 97 LEU 145 THR 148 -0.44478 + 98 VAL 146 THR 148 -0.80210 + 99 VAL 146 ARG 149 -0.48453 +100 GLN 147 ARG 149 -1.12861 +101 GLN 147 ASN 150 -0.44907 +102 THR 148 ASN 150 -0.80561 +103 ARG 149 GLN 151 -0.88381 +104 ARG 149 GLY 152 -0.37829 +105 ASN 150 GLY 152 -0.96793 +106 ASN 150 ASP 153 -0.38001 +107 GLN 151 ASP 153 -1.35331 +108 GLN 151 HIS 154 -0.66059 +109 GLY 152 HIS 154 -2.11960 +110 GLY 152 LEU 155 -0.81055 +111 ASP 153 LEU 155 -1.19774 +112 ASP 153 LEU 156 -0.50077 +113 HIS 154 LEU 156 -0.99139 +114 HIS 154 HIS 157 -0.47757 +115 LEU 155 HIS 157 -0.90458 +116 LEU 155 SER 158 -0.50256 +117 LEU 156 SER 158 -0.96059 +118 LEU 156 THR 159 -0.50790 +119 HIS 157 THR 159 -1.03772 +120 HIS 157 ARG 160 -0.34550 +121 SER 158 ARG 160 -0.77640 +122 SER 158 LYS 161 -0.44973 +123 THR 159 LYS 161 -1.10978 +124 LYS 161 VAL 163 -1.09831 +125 LYS 161 GLU 164 -0.38758 +126 GLN 162 GLU 164 -1.03817 +127 GLN 162 GLU 165 -0.38931 +128 VAL 163 GLU 165 -1.13679 +129 VAL 163 ALA 166 -0.43360 +130 GLU 164 ALA 166 -0.96294 +131 ALA 166 ASP 168 -1.05692 +132 ALA 166 LYS 169 -0.45127 +133 GLY 167 LYS 169 -0.70065 +134 PRO 171 ASP 173 -1.20156 +135 PRO 171 ASP 174 -0.60834 +136 ALA 172 ASP 174 -1.31494 +137 ALA 172 LYS 175 -0.46260 +138 ASP 173 LYS 175 -0.90343 +139 ASP 174 THR 176 -0.71416 +140 LYS 175 ALA 177 -0.77814 +141 LYS 175 ILE 178 -0.36229 +142 THR 176 ILE 178 -0.95673 +143 THR 176 GLU 179 -0.39004 +144 ALA 177 GLU 179 -1.01416 +145 ALA 177 SER 180 -0.57280 +146 ILE 178 SER 180 -1.41664 +147 ILE 178 ALA 181 -0.63694 +148 GLU 179 ALA 181 -1.11959 +149 GLU 179 LEU 182 -0.42902 +150 SER 180 LEU 182 -0.97123 +151 SER 180 THR 183 -0.39303 +152 ALA 181 THR 183 -1.01836 +153 ALA 181 ALA 184 -0.49254 +154 LEU 182 ALA 184 -1.19780 +155 LEU 182 LEU 185 -0.51024 +156 THR 183 LEU 185 -1.12323 +157 THR 183 GLU 186 -0.40269 +158 ALA 184 GLU 186 -1.01858 +159 ALA 184 THR 187 -0.47389 +160 LEU 185 THR 187 -1.18085 +161 LEU 185 ALA 188 -0.49537 +162 GLU 186 ALA 188 -1.10291 +163 GLU 186 LEU 189 -0.36401 +164 THR 187 LEU 189 -1.11058 +165 ALA 188 LYS 190 -0.78371 +166 ASP 193 ALA 195 -1.07385 +167 ASP 193 ALA 196 -0.40995 +168 LYS 194 ALA 196 -1.17176 +169 LYS 194 ILE 197 -0.56539 +170 ALA 195 ILE 197 -1.27939 +171 ALA 195 GLU 198 -0.65848 +172 ALA 196 GLU 198 -1.23552 +173 ALA 196 ALA 199 -0.34764 +174 ILE 197 ALA 199 -0.73096 +175 ILE 197 LYS 200 -0.39278 +176 GLU 198 LYS 200 -1.15348 +177 GLU 198 MET 201 -0.47408 +178 ALA 199 MET 201 -1.15461 +179 ALA 199 GLN 202 -0.55436 +180 LYS 200 GLN 202 -1.94219 +181 LYS 200 GLU 203 -0.54060 +182 MET 201 GLU 203 -0.96484 +183 MET 201 LEU 204 -0.42939 +184 GLN 202 LEU 204 -1.32648 +185 GLN 202 ALA 205 -0.59596 +186 GLU 203 ALA 205 -1.14892 +187 GLU 203 GLN 206 -0.37927 +188 LEU 204 GLN 206 -0.93825 +189 LEU 204 VAL 207 -0.41931 +190 ALA 205 VAL 207 -0.75258 +191 SER 208 LYS 210 -0.86033 +192 SER 208 LEU 211 -0.36362 +193 GLN 209 LEU 211 -0.82325 +194 GLN 209 MET 212 -0.36953 +195 LYS 210 MET 212 -1.21514 +196 LYS 210 GLU 213 -0.47946 +197 LEU 211 GLU 213 -1.18253 +198 LEU 211 ILE 214 -0.58313 +199 MET 212 ILE 214 -1.08458 +200 MET 212 ALA 215 -0.51856 +201 GLU 213 ALA 215 -0.97663 +Helix 1 121 132 +Helix 2 135 151 +Helix 3 152 162 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 46 52 73 67 +antiparallel beta 5 95 99 114 110 +antiparallel beta 6 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 47 53 74 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 152 + helix 153 163 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.362750774864746 1 + roznica 0.362719536298649 1 + roznica 0.362676760400893 1 + roznica 0.362623556389823 1 + roznica 0.362561442162345 1 + roznica 0.362492307277748 1 + roznica 0.362418375472555 1 + roznica 0.362342166100382 1 + roznica 0.362266453940978 1 + roznica 0.362194227355245 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 ILE 14 VAL 20 + 36 ILE 14 MET 21 + 37 ILE 14 ILE 51 + 38 ILE 14 HIS 52 + 39 GLU 15 MET 17 + 40 GLU 15 GLY 18 + 41 GLU 15 GLY 19 + 42 GLU 15 VAL 20 + 43 GLU 15 MET 21 + 44 GLU 15 LEU 221 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 GLY 19 ALA 61 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 PRO 32 ASP 92 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 GLU 43 ARG 80 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 SER 50 ASN 71 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ASP 73 ILE 75 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 ASN 105 +182 LYS 102 SER 106 +183 LYS 102 GLY 107 +184 LYS 102 LYS 108 +185 ASP 103 ASN 105 +186 ASP 103 SER 106 +187 ASP 103 GLY 107 +188 LYS 104 SER 106 +189 ASN 105 GLY 107 +190 SER 106 LYS 108 +191 ILE 114 ALA 116 +192 ILE 114 SER 117 +193 LYS 115 SER 117 +194 ALA 116 SER 118 +195 LEU 120 GLU 122 +196 LEU 120 ASP 123 +197 LEU 120 GLU 124 +198 ASN 121 ASP 123 +199 ASN 121 GLU 124 +200 ASN 121 ILE 125 +201 GLU 122 GLU 124 +202 GLU 122 ILE 125 +203 ASP 123 ILE 125 +204 ASP 123 GLN 126 +205 GLU 124 GLN 126 +206 GLU 124 LYS 127 +207 ILE 125 LYS 127 +208 ILE 125 MET 128 +209 GLN 126 MET 128 +210 GLN 126 VAL 129 +211 GLN 126 ARG 130 +212 LYS 127 VAL 129 +213 LYS 127 ARG 130 +214 LYS 127 ASP 131 +215 MET 128 ARG 130 +216 MET 128 ASP 131 +217 MET 128 ALA 132 +218 VAL 129 ASP 131 +219 VAL 129 ALA 132 +220 ARG 130 ALA 132 +221 ARG 130 GLU 133 +222 ASP 131 GLU 133 +223 ASP 131 ALA 134 +224 ASP 131 ASN 135 +225 ALA 132 ALA 134 +226 ALA 132 ASN 135 +227 GLU 133 ASN 135 +228 ALA 134 ALA 136 +229 ASN 135 GLU 137 +230 ASN 135 ALA 138 +231 ASN 135 ASP 139 +232 ALA 136 ALA 138 +233 ALA 136 ASP 139 +234 ALA 136 ARG 140 +235 GLU 137 ASP 139 +236 GLU 137 ARG 140 +237 ALA 138 ARG 140 +238 ALA 138 LYS 141 +239 ALA 138 PHE 142 +240 ASP 139 LYS 141 +241 ASP 139 PHE 142 +242 ASP 139 GLU 143 +243 ARG 140 PHE 142 +244 ARG 140 GLU 143 +245 LYS 141 GLU 143 +246 LYS 141 GLU 144 +247 PHE 142 GLU 144 +248 PHE 142 LEU 145 +249 GLU 143 LEU 145 +250 GLU 143 VAL 146 +251 GLU 144 VAL 146 +252 GLU 144 GLN 147 +253 GLU 144 THR 148 +254 LEU 145 GLN 147 +255 LEU 145 THR 148 +256 LEU 145 ARG 149 +257 VAL 146 THR 148 +258 VAL 146 ARG 149 +259 VAL 146 ASN 150 +260 GLN 147 ARG 149 +261 GLN 147 ASN 150 +262 THR 148 ASN 150 +263 THR 148 GLN 151 +264 ARG 149 GLN 151 +265 ARG 149 GLY 152 +266 ASN 150 GLY 152 +267 ASN 150 ASP 153 +268 GLN 151 ASP 153 +269 GLN 151 HIS 154 +270 GLN 151 LEU 155 +271 GLY 152 HIS 154 +272 GLY 152 LEU 155 +273 GLY 152 LEU 156 +274 ASP 153 LEU 155 +275 ASP 153 LEU 156 +276 ASP 153 HIS 157 +277 HIS 154 LEU 156 +278 HIS 154 HIS 157 +279 HIS 154 SER 158 +280 LEU 155 HIS 157 +281 LEU 155 SER 158 +282 LEU 155 THR 159 +283 LEU 156 SER 158 +284 LEU 156 THR 159 +285 HIS 157 THR 159 +286 HIS 157 ARG 160 +287 SER 158 ARG 160 +288 SER 158 LYS 161 +289 THR 159 LYS 161 +290 THR 159 GLN 162 +291 ARG 160 GLN 162 +292 ARG 160 VAL 163 +293 LYS 161 VAL 163 +294 LYS 161 GLU 164 +295 GLN 162 GLU 164 +296 GLN 162 GLU 165 +297 VAL 163 GLU 165 +298 VAL 163 ALA 166 +299 GLU 164 ALA 166 +300 GLU 165 GLY 167 +301 ALA 166 ASP 168 +302 ALA 166 LYS 169 +303 GLY 167 LYS 169 +304 ASP 168 LEU 170 +305 LEU 170 ALA 172 +306 LEU 170 ASP 173 +307 LEU 170 ASP 174 +308 PRO 171 ASP 173 +309 PRO 171 ASP 174 +310 PRO 171 LYS 175 +311 ALA 172 ASP 174 +312 ALA 172 LYS 175 +313 ASP 173 LYS 175 +314 ASP 173 THR 176 +315 ASP 174 THR 176 +316 ASP 174 ALA 177 +317 LYS 175 ALA 177 +318 LYS 175 ILE 178 +319 THR 176 ILE 178 +320 THR 176 GLU 179 +321 ALA 177 GLU 179 +322 ALA 177 SER 180 +323 ALA 177 ALA 181 +324 ILE 178 SER 180 +325 ILE 178 ALA 181 +326 ILE 178 LEU 182 +327 GLU 179 ALA 181 +328 GLU 179 LEU 182 +329 SER 180 LEU 182 +330 SER 180 THR 183 +331 ALA 181 THR 183 +332 ALA 181 ALA 184 +333 ALA 181 LEU 185 +334 LEU 182 ALA 184 +335 LEU 182 LEU 185 +336 THR 183 LEU 185 +337 THR 183 GLU 186 +338 ALA 184 GLU 186 +339 ALA 184 THR 187 +340 ALA 184 ALA 188 +341 LEU 185 THR 187 +342 LEU 185 ALA 188 +343 GLU 186 ALA 188 +344 GLU 186 LEU 189 +345 THR 187 LEU 189 +346 THR 187 LYS 190 +347 ALA 188 LYS 190 +348 LEU 189 GLY 191 +349 GLY 191 ASP 193 +350 GLU 192 LYS 194 +351 ASP 193 ALA 195 +352 ASP 193 ALA 196 +353 LYS 194 ALA 196 +354 LYS 194 ILE 197 +355 LYS 194 GLU 198 +356 ALA 195 ILE 197 +357 ALA 195 GLU 198 +358 ALA 196 GLU 198 +359 ALA 196 ALA 199 +360 ILE 197 ALA 199 +361 ILE 197 LYS 200 +362 ILE 197 MET 201 +363 GLU 198 LYS 200 +364 GLU 198 MET 201 +365 ALA 199 MET 201 +366 ALA 199 GLN 202 +367 LYS 200 GLN 202 +368 LYS 200 GLU 203 +369 MET 201 GLU 203 +370 MET 201 LEU 204 +371 MET 201 ALA 205 +372 GLN 202 LEU 204 +373 GLN 202 ALA 205 +374 GLU 203 ALA 205 +375 GLU 203 GLN 206 +376 LEU 204 GLN 206 +377 LEU 204 VAL 207 +378 ALA 205 VAL 207 +379 ALA 205 SER 208 +380 GLN 206 SER 208 +381 VAL 207 GLN 209 +382 SER 208 LYS 210 +383 SER 208 LEU 211 +384 GLN 209 LEU 211 +385 GLN 209 MET 212 +386 LYS 210 MET 212 +387 LYS 210 GLU 213 +388 LYS 210 ILE 214 +389 LEU 211 GLU 213 +390 LEU 211 ILE 214 +391 LEU 211 ALA 215 +392 MET 212 ILE 214 +393 MET 212 ALA 215 +394 GLU 213 ALA 215 + Hairpins: + +LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -207.900997458395 + VDW energy between peptide-group centers: -396.350807185896 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.57889 + 2 VAL 7 ASN 28 -0.68373 + 3 VAL 7 THR 29 -0.64876 + 4 THR 8 LYS 27 -0.36229 + 5 PRO 9 LYS 27 -0.44893 + 6 LEU 10 ALA 26 -0.46584 + 7 LEU 10 GLN 55 -0.46596 + 8 LEU 10 GLY 56 -0.30047 + 9 SER 11 ILE 25 -0.78007 + 10 SER 11 GLN 55 -0.94509 + 11 LEU 12 THR 23 -0.48548 + 12 LEU 12 LEU 24 -0.44423 + 13 LEU 12 LEU 54 -0.54331 + 14 GLY 13 VAL 53 -0.44055 + 15 ILE 14 MET 21 -0.32293 + 16 GLU 15 GLY 19 -0.65260 + 17 GLU 15 VAL 20 -1.15983 + 18 THR 16 GLY 18 -1.67773 + 19 GLY 19 ARG 60 -0.64238 + 20 VAL 20 LYS 59 -0.44905 + 21 VAL 20 ARG 60 -0.68569 + 22 PRO 32 ILE 91 -0.46500 + 23 THR 33 ASP 90 -0.49028 + 24 LYS 34 THR 88 -0.31480 + 25 LYS 34 PHE 89 -0.45521 + 26 HIS 35 THR 88 -0.50930 + 27 SER 36 VAL 87 -0.49889 + 28 PHE 39 ARG 219 -0.90906 + 29 THR 41 ARG 80 -0.33410 + 30 GLU 43 ASN 45 -0.73877 + 31 GLU 43 PRO 79 -0.39800 + 32 ASP 44 ALA 78 -0.31241 + 33 SER 47 ASP 73 -0.34143 + 34 SER 47 GLY 74 -0.33636 + 35 ALA 48 LEU 72 -0.35467 + 36 VAL 49 ASN 71 -0.31945 + 37 VAL 49 THR 223 -0.67926 + 38 SER 50 PHE 70 -0.78969 + 39 ILE 51 GLN 69 -0.80141 + 40 HIS 52 GLY 68 -0.70316 + 41 VAL 53 SER 66 -1.11649 + 42 VAL 53 LEU 67 -0.30190 + 43 LEU 54 ASN 64 -0.40207 + 44 LEU 54 LYS 65 -0.59134 + 45 ARG 60 ALA 62 -0.98077 + 46 ALA 61 ASP 63 -0.87637 + 47 PRO 79 GLY 81 -0.51861 + 48 ILE 85 ALA 101 -0.78734 + 49 PHE 89 HIS 98 -0.43388 + 50 ASP 90 LEU 97 -0.73867 + 51 ILE 91 GLY 95 -0.44490 + 52 ILE 91 ILE 96 -0.41982 + 53 ASP 92 ASP 94 -0.90391 + 54 ILE 96 ILE 114 -0.35172 + 55 LEU 97 THR 113 -0.51949 + 56 HIS 98 ILE 112 -0.53570 + 57 VAL 99 LYS 111 -0.43375 + 58 SER 100 GLU 109 -0.50142 + 59 SER 100 GLN 110 -0.41984 + 60 ALA 101 LYS 108 -0.47497 + 61 LYS 102 GLY 107 -0.86365 + 62 LYS 102 LYS 108 -0.34393 + 63 ASP 103 ASN 105 -0.69759 + 64 LYS 115 SER 117 -0.95193 + 65 LEU 120 GLU 124 -0.37768 + 66 ASN 121 ASP 123 -1.05092 + 67 ASN 121 GLU 124 -0.44961 + 68 GLU 122 GLU 124 -0.97248 + 69 GLU 122 ILE 125 -0.43664 + 70 ASP 123 ILE 125 -1.24993 + 71 ASP 123 GLN 126 -0.48070 + 72 GLU 124 GLN 126 -1.59829 + 73 GLU 124 LYS 127 -0.56090 + 74 ILE 125 LYS 127 -1.07833 + 75 ILE 125 MET 128 -0.36878 + 76 GLN 126 MET 128 -0.98512 + 77 GLN 126 VAL 129 -0.55256 + 78 LYS 127 VAL 129 -1.36710 + 79 LYS 127 ARG 130 -0.62303 + 80 MET 128 ARG 130 -1.02895 + 81 MET 128 ASP 131 -0.48248 + 82 VAL 129 ASP 131 -0.85316 + 83 ARG 130 ALA 132 -0.66091 + 84 ARG 130 GLU 133 -0.36719 + 85 ASP 131 GLU 133 -1.43533 + 86 ASP 131 ALA 134 -0.47143 + 87 ALA 132 ALA 134 -0.92380 + 88 ALA 132 ASN 135 -0.45484 + 89 GLU 133 ASN 135 -0.91404 + 90 ASN 135 GLU 137 -1.42843 + 91 ASN 135 ALA 138 -0.50612 + 92 ALA 136 ALA 138 -1.04271 + 93 ALA 136 ASP 139 -0.51032 + 94 GLU 137 ASP 139 -1.38038 + 95 GLU 137 ARG 140 -0.55412 + 96 ALA 138 ARG 140 -1.40283 + 97 ALA 138 LYS 141 -0.58631 + 98 ASP 139 LYS 141 -1.22133 + 99 ASP 139 PHE 142 -0.50553 +100 ARG 140 PHE 142 -0.83783 +101 ARG 140 GLU 143 -0.45747 +102 LYS 141 GLU 143 -1.36158 +103 LYS 141 GLU 144 -0.38504 +104 PHE 142 GLU 144 -0.78068 +105 PHE 142 LEU 145 -0.34846 +106 GLU 143 LEU 145 -1.04891 +107 GLU 143 VAL 146 -0.38222 +108 GLU 144 VAL 146 -0.95585 +109 GLU 144 GLN 147 -0.38978 +110 LEU 145 GLN 147 -1.01313 +111 LEU 145 THR 148 -0.44137 +112 VAL 146 THR 148 -0.79710 +113 VAL 146 ARG 149 -0.48599 +114 GLN 147 ARG 149 -1.15293 +115 GLN 147 ASN 150 -0.45095 +116 THR 148 ASN 150 -0.80306 +117 ARG 149 GLN 151 -0.89170 +118 ARG 149 GLY 152 -0.38075 +119 ASN 150 GLY 152 -0.97293 +120 ASN 150 ASP 153 -0.38306 +121 GLN 151 ASP 153 -1.36543 +122 GLN 151 HIS 154 -0.66693 +123 GLY 152 HIS 154 -2.12301 +124 GLY 152 LEU 155 -0.81385 +125 ASP 153 LEU 155 -1.19885 +126 ASP 153 LEU 156 -0.50090 +127 HIS 154 LEU 156 -0.98821 +128 HIS 154 HIS 157 -0.47576 +129 LEU 155 HIS 157 -0.90047 +130 LEU 155 SER 158 -0.50083 +131 LEU 156 SER 158 -0.95925 +132 LEU 156 THR 159 -0.50789 +133 HIS 157 THR 159 -1.03258 +134 HIS 157 ARG 160 -0.33879 +135 SER 158 ARG 160 -0.76731 +136 SER 158 LYS 161 -0.44956 +137 THR 159 LYS 161 -1.11742 +138 LYS 161 VAL 163 -1.08542 +139 LYS 161 GLU 164 -0.38323 +140 GLN 162 GLU 164 -1.03474 +141 GLN 162 GLU 165 -0.38615 +142 VAL 163 GLU 165 -1.14641 +143 VAL 163 ALA 166 -0.43893 +144 GLU 164 ALA 166 -0.98527 +145 ALA 166 ASP 168 -1.05251 +146 ALA 166 LYS 169 -0.44870 +147 GLY 167 LYS 169 -0.69774 +148 PRO 171 ASP 173 -1.19491 +149 PRO 171 ASP 174 -0.60633 +150 ALA 172 ASP 174 -1.30668 +151 ALA 172 LYS 175 -0.46377 +152 ASP 173 LYS 175 -0.90311 +153 ASP 174 THR 176 -0.72429 +154 LYS 175 ALA 177 -0.78034 +155 LYS 175 ILE 178 -0.36187 +156 THR 176 ILE 178 -0.94398 +157 THR 176 GLU 179 -0.38509 +158 ALA 177 GLU 179 -1.00606 +159 ALA 177 SER 180 -0.57009 +160 ILE 178 SER 180 -1.41012 +161 ILE 178 ALA 181 -0.63477 +162 GLU 179 ALA 181 -1.10739 +163 GLU 179 LEU 182 -0.42766 +164 SER 180 LEU 182 -0.96680 +165 SER 180 THR 183 -0.39223 +166 ALA 181 THR 183 -1.01551 +167 ALA 181 ALA 184 -0.48924 +168 LEU 182 ALA 184 -1.18770 +169 LEU 182 LEU 185 -0.50998 +170 THR 183 LEU 185 -1.12395 +171 THR 183 GLU 186 -0.40557 +172 ALA 184 GLU 186 -1.02156 +173 ALA 184 THR 187 -0.47730 +174 LEU 185 THR 187 -1.18287 +175 LEU 185 ALA 188 -0.49674 +176 GLU 186 ALA 188 -1.09348 +177 GLU 186 LEU 189 -0.36459 +178 THR 187 LEU 189 -1.11148 +179 ALA 188 LYS 190 -0.78402 +180 ASP 193 ALA 195 -1.07290 +181 ASP 193 ALA 196 -0.41135 +182 LYS 194 ALA 196 -1.17199 +183 LYS 194 ILE 197 -0.56783 +184 ALA 195 ILE 197 -1.28745 +185 ALA 195 GLU 198 -0.66245 +186 ALA 196 GLU 198 -1.23613 +187 ALA 196 ALA 199 -0.34554 +188 ILE 197 ALA 199 -0.72848 +189 ILE 197 LYS 200 -0.38923 +190 GLU 198 LYS 200 -1.14497 +191 GLU 198 MET 201 -0.47186 +192 ALA 199 MET 201 -1.14521 +193 ALA 199 GLN 202 -0.55866 +194 LYS 200 GLN 202 -1.96288 +195 LYS 200 GLU 203 -0.54781 +196 MET 201 GLU 203 -0.96626 +197 MET 201 LEU 204 -0.43072 +198 GLN 202 LEU 204 -1.31522 +199 GLN 202 ALA 205 -0.59227 +200 GLU 203 ALA 205 -1.15211 +201 GLU 203 GLN 206 -0.37629 +202 LEU 204 GLN 206 -0.93401 +203 LEU 204 VAL 207 -0.41862 +204 ALA 205 VAL 207 -0.75545 +205 SER 208 LYS 210 -0.86503 +206 SER 208 LEU 211 -0.36049 +207 GLN 209 LEU 211 -0.81062 +208 GLN 209 MET 212 -0.36740 +209 LYS 210 MET 212 -1.23709 +210 LYS 210 GLU 213 -0.48017 +211 LEU 211 GLU 213 -1.17915 +212 LEU 211 ILE 214 -0.58513 +213 MET 212 ILE 214 -1.09527 +214 MET 212 ALA 215 -0.52116 +215 GLU 213 ALA 215 -0.97777 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.57889 + 2 VAL 7 ASN 28 -0.68373 + 3 PRO 9 LYS 27 -0.44893 + 4 LEU 10 ALA 26 -0.46584 + 5 LEU 10 GLY 56 -0.30047 + 6 SER 11 ILE 25 -0.78007 + 7 SER 11 GLN 55 -0.94509 + 8 LEU 12 THR 23 -0.48548 + 9 LEU 12 LEU 54 -0.54331 + 10 GLY 13 VAL 53 -0.44055 + 11 ILE 14 MET 21 -0.32293 + 12 GLU 15 VAL 20 -1.15983 + 13 THR 16 GLY 18 -1.67773 + 14 VAL 20 ARG 60 -0.68569 + 15 PRO 32 ILE 91 -0.46500 + 16 THR 33 ASP 90 -0.49028 + 17 LYS 34 PHE 89 -0.45521 + 18 HIS 35 THR 88 -0.50930 + 19 SER 36 VAL 87 -0.49889 + 20 PHE 39 ARG 219 -0.90906 + 21 THR 41 ARG 80 -0.33410 + 22 GLU 43 ASN 45 -0.73877 + 23 GLU 43 PRO 79 -0.39800 + 24 ASP 44 ALA 78 -0.31241 + 25 SER 47 ASP 73 -0.34143 + 26 ALA 48 LEU 72 -0.35467 + 27 VAL 49 ASN 71 -0.31945 + 28 VAL 49 THR 223 -0.67926 + 29 SER 50 PHE 70 -0.78969 + 30 ILE 51 GLN 69 -0.80141 + 31 HIS 52 GLY 68 -0.70316 + 32 VAL 53 SER 66 -1.11649 + 33 LEU 54 LYS 65 -0.59134 + 34 ARG 60 ALA 62 -0.98077 + 35 ALA 61 ASP 63 -0.87637 + 36 PRO 79 GLY 81 -0.51861 + 37 ILE 85 ALA 101 -0.78734 + 38 PHE 89 HIS 98 -0.43388 + 39 ASP 90 LEU 97 -0.73867 + 40 ILE 91 GLY 95 -0.44490 + 41 ASP 92 ASP 94 -0.90391 + 42 ILE 96 ILE 114 -0.35172 + 43 LEU 97 THR 113 -0.51949 + 44 HIS 98 ILE 112 -0.53570 + 45 VAL 99 LYS 111 -0.43375 + 46 SER 100 GLU 109 -0.50142 + 47 ALA 101 LYS 108 -0.47497 + 48 LYS 102 GLY 107 -0.86365 + 49 ASP 103 ASN 105 -0.69759 + 50 LYS 115 SER 117 -0.95193 + 51 LEU 120 GLU 124 -0.37768 + 52 ASN 121 ASP 123 -1.05092 + 53 ASN 121 GLU 124 -0.44961 + 54 GLU 122 GLU 124 -0.97248 + 55 GLU 122 ILE 125 -0.43664 + 56 ASP 123 ILE 125 -1.24993 + 57 ASP 123 GLN 126 -0.48070 + 58 GLU 124 GLN 126 -1.59829 + 59 GLU 124 LYS 127 -0.56090 + 60 ILE 125 LYS 127 -1.07833 + 61 ILE 125 MET 128 -0.36878 + 62 GLN 126 MET 128 -0.98512 + 63 GLN 126 VAL 129 -0.55256 + 64 LYS 127 VAL 129 -1.36710 + 65 LYS 127 ARG 130 -0.62303 + 66 MET 128 ARG 130 -1.02895 + 67 MET 128 ASP 131 -0.48248 + 68 VAL 129 ASP 131 -0.85316 + 69 ARG 130 ALA 132 -0.66091 + 70 ARG 130 GLU 133 -0.36719 + 71 ASP 131 GLU 133 -1.43533 + 72 ASP 131 ALA 134 -0.47143 + 73 ALA 132 ALA 134 -0.92380 + 74 ALA 132 ASN 135 -0.45484 + 75 GLU 133 ASN 135 -0.91404 + 76 ASN 135 GLU 137 -1.42843 + 77 ASN 135 ALA 138 -0.50612 + 78 ALA 136 ALA 138 -1.04271 + 79 ALA 136 ASP 139 -0.51032 + 80 GLU 137 ASP 139 -1.38038 + 81 GLU 137 ARG 140 -0.55412 + 82 ALA 138 ARG 140 -1.40283 + 83 ALA 138 LYS 141 -0.58631 + 84 ASP 139 LYS 141 -1.22133 + 85 ASP 139 PHE 142 -0.50553 + 86 ARG 140 PHE 142 -0.83783 + 87 ARG 140 GLU 143 -0.45747 + 88 LYS 141 GLU 143 -1.36158 + 89 LYS 141 GLU 144 -0.38504 + 90 PHE 142 GLU 144 -0.78068 + 91 PHE 142 LEU 145 -0.34846 + 92 GLU 143 LEU 145 -1.04891 + 93 GLU 143 VAL 146 -0.38222 + 94 GLU 144 VAL 146 -0.95585 + 95 GLU 144 GLN 147 -0.38978 + 96 LEU 145 GLN 147 -1.01313 + 97 LEU 145 THR 148 -0.44137 + 98 VAL 146 THR 148 -0.79710 + 99 VAL 146 ARG 149 -0.48599 +100 GLN 147 ARG 149 -1.15293 +101 GLN 147 ASN 150 -0.45095 +102 THR 148 ASN 150 -0.80306 +103 ARG 149 GLN 151 -0.89170 +104 ARG 149 GLY 152 -0.38075 +105 ASN 150 GLY 152 -0.97293 +106 ASN 150 ASP 153 -0.38306 +107 GLN 151 ASP 153 -1.36543 +108 GLN 151 HIS 154 -0.66693 +109 GLY 152 HIS 154 -2.12301 +110 GLY 152 LEU 155 -0.81385 +111 ASP 153 LEU 155 -1.19885 +112 ASP 153 LEU 156 -0.50090 +113 HIS 154 LEU 156 -0.98821 +114 HIS 154 HIS 157 -0.47576 +115 LEU 155 HIS 157 -0.90047 +116 LEU 155 SER 158 -0.50083 +117 LEU 156 SER 158 -0.95925 +118 LEU 156 THR 159 -0.50789 +119 HIS 157 THR 159 -1.03258 +120 HIS 157 ARG 160 -0.33879 +121 SER 158 ARG 160 -0.76731 +122 SER 158 LYS 161 -0.44956 +123 THR 159 LYS 161 -1.11742 +124 LYS 161 VAL 163 -1.08542 +125 LYS 161 GLU 164 -0.38323 +126 GLN 162 GLU 164 -1.03474 +127 GLN 162 GLU 165 -0.38615 +128 VAL 163 GLU 165 -1.14641 +129 VAL 163 ALA 166 -0.43893 +130 GLU 164 ALA 166 -0.98527 +131 ALA 166 ASP 168 -1.05251 +132 ALA 166 LYS 169 -0.44870 +133 GLY 167 LYS 169 -0.69774 +134 PRO 171 ASP 173 -1.19491 +135 PRO 171 ASP 174 -0.60633 +136 ALA 172 ASP 174 -1.30668 +137 ALA 172 LYS 175 -0.46377 +138 ASP 173 LYS 175 -0.90311 +139 ASP 174 THR 176 -0.72429 +140 LYS 175 ALA 177 -0.78034 +141 LYS 175 ILE 178 -0.36187 +142 THR 176 ILE 178 -0.94398 +143 THR 176 GLU 179 -0.38509 +144 ALA 177 GLU 179 -1.00606 +145 ALA 177 SER 180 -0.57009 +146 ILE 178 SER 180 -1.41012 +147 ILE 178 ALA 181 -0.63477 +148 GLU 179 ALA 181 -1.10739 +149 GLU 179 LEU 182 -0.42766 +150 SER 180 LEU 182 -0.96680 +151 SER 180 THR 183 -0.39223 +152 ALA 181 THR 183 -1.01551 +153 ALA 181 ALA 184 -0.48924 +154 LEU 182 ALA 184 -1.18770 +155 LEU 182 LEU 185 -0.50998 +156 THR 183 LEU 185 -1.12395 +157 THR 183 GLU 186 -0.40557 +158 ALA 184 GLU 186 -1.02156 +159 ALA 184 THR 187 -0.47730 +160 LEU 185 THR 187 -1.18287 +161 LEU 185 ALA 188 -0.49674 +162 GLU 186 ALA 188 -1.09348 +163 GLU 186 LEU 189 -0.36459 +164 THR 187 LEU 189 -1.11148 +165 ALA 188 LYS 190 -0.78402 +166 ASP 193 ALA 195 -1.07290 +167 ASP 193 ALA 196 -0.41135 +168 LYS 194 ALA 196 -1.17199 +169 LYS 194 ILE 197 -0.56783 +170 ALA 195 ILE 197 -1.28745 +171 ALA 195 GLU 198 -0.66245 +172 ALA 196 GLU 198 -1.23613 +173 ALA 196 ALA 199 -0.34554 +174 ILE 197 ALA 199 -0.72848 +175 ILE 197 LYS 200 -0.38923 +176 GLU 198 LYS 200 -1.14497 +177 GLU 198 MET 201 -0.47186 +178 ALA 199 MET 201 -1.14521 +179 ALA 199 GLN 202 -0.55866 +180 LYS 200 GLN 202 -1.96288 +181 LYS 200 GLU 203 -0.54781 +182 MET 201 GLU 203 -0.96626 +183 MET 201 LEU 204 -0.43072 +184 GLN 202 LEU 204 -1.31522 +185 GLN 202 ALA 205 -0.59227 +186 GLU 203 ALA 205 -1.15211 +187 GLU 203 GLN 206 -0.37629 +188 LEU 204 GLN 206 -0.93401 +189 LEU 204 VAL 207 -0.41862 +190 ALA 205 VAL 207 -0.75545 +191 SER 208 LYS 210 -0.86503 +192 SER 208 LEU 211 -0.36049 +193 GLN 209 LEU 211 -0.81062 +194 GLN 209 MET 212 -0.36740 +195 LYS 210 MET 212 -1.23709 +196 LYS 210 GLU 213 -0.48017 +197 LEU 211 GLU 213 -1.17915 +198 LEU 211 ILE 214 -0.58513 +199 MET 212 ILE 214 -1.09527 +200 MET 212 ALA 215 -0.52116 +201 GLU 213 ALA 215 -0.97777 +Helix 1 121 132 +Helix 2 135 151 +Helix 3 152 162 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 46 52 73 67 +antiparallel beta 5 95 99 114 110 +antiparallel beta 6 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 32 37 92 87 + beta 47 53 74 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 152 + helix 153 163 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.362128593336825 1 + roznica 0.362072889657927 1 + roznica 0.362030485045141 1 + roznica 0.362004788150966 1 + roznica 0.361999205543674 1 + roznica 0.362017101397251 1 + roznica 0.362061759295294 1 + roznica 0.362136346626176 1 + roznica 0.362243881889757 1 + roznica 0.362387205262852 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 LEU 72 GLY 74 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 ASN 105 +182 LYS 102 SER 106 +183 LYS 102 GLY 107 +184 LYS 102 LYS 108 +185 ASP 103 ASN 105 +186 ASP 103 SER 106 +187 ASP 103 GLY 107 +188 LYS 104 SER 106 +189 ASN 105 GLY 107 +190 SER 106 LYS 108 +191 ILE 114 ALA 116 +192 ILE 114 SER 117 +193 LYS 115 SER 117 +194 ALA 116 SER 118 +195 LEU 120 GLU 122 +196 LEU 120 ASP 123 +197 LEU 120 GLU 124 +198 ASN 121 ASP 123 +199 ASN 121 GLU 124 +200 ASN 121 ILE 125 +201 GLU 122 GLU 124 +202 GLU 122 ILE 125 +203 ASP 123 ILE 125 +204 ASP 123 GLN 126 +205 GLU 124 GLN 126 +206 GLU 124 LYS 127 +207 ILE 125 LYS 127 +208 ILE 125 MET 128 +209 GLN 126 MET 128 +210 GLN 126 VAL 129 +211 GLN 126 ARG 130 +212 LYS 127 VAL 129 +213 LYS 127 ARG 130 +214 LYS 127 ASP 131 +215 MET 128 ARG 130 +216 MET 128 ASP 131 +217 VAL 129 ASP 131 +218 VAL 129 ALA 132 +219 ARG 130 ALA 132 +220 ARG 130 GLU 133 +221 ASP 131 GLU 133 +222 ASP 131 ALA 134 +223 ASP 131 ASN 135 +224 ALA 132 ALA 134 +225 ALA 132 ASN 135 +226 GLU 133 ASN 135 +227 ALA 134 ALA 136 +228 ASN 135 GLU 137 +229 ASN 135 ALA 138 +230 ASN 135 ASP 139 +231 ALA 136 ALA 138 +232 ALA 136 ASP 139 +233 ALA 136 ARG 140 +234 GLU 137 ASP 139 +235 GLU 137 ARG 140 +236 ALA 138 ARG 140 +237 ALA 138 LYS 141 +238 ALA 138 PHE 142 +239 ASP 139 LYS 141 +240 ASP 139 PHE 142 +241 ASP 139 GLU 143 +242 ARG 140 PHE 142 +243 ARG 140 GLU 143 +244 LYS 141 GLU 143 +245 LYS 141 GLU 144 +246 PHE 142 GLU 144 +247 PHE 142 LEU 145 +248 GLU 143 LEU 145 +249 GLU 143 VAL 146 +250 GLU 144 VAL 146 +251 GLU 144 GLN 147 +252 LEU 145 GLN 147 +253 LEU 145 THR 148 +254 LEU 145 ARG 149 +255 VAL 146 THR 148 +256 VAL 146 ARG 149 +257 VAL 146 ASN 150 +258 GLN 147 ARG 149 +259 GLN 147 ASN 150 +260 THR 148 ASN 150 +261 THR 148 GLN 151 +262 ARG 149 GLN 151 +263 ARG 149 GLY 152 +264 ASN 150 GLY 152 +265 ASN 150 ASP 153 +266 GLN 151 ASP 153 +267 GLN 151 HIS 154 +268 GLN 151 LEU 155 +269 GLY 152 HIS 154 +270 GLY 152 LEU 155 +271 GLY 152 LEU 156 +272 ASP 153 LEU 155 +273 ASP 153 LEU 156 +274 ASP 153 HIS 157 +275 HIS 154 LEU 156 +276 HIS 154 HIS 157 +277 HIS 154 SER 158 +278 LEU 155 HIS 157 +279 LEU 155 SER 158 +280 LEU 155 THR 159 +281 LEU 156 SER 158 +282 LEU 156 THR 159 +283 HIS 157 THR 159 +284 HIS 157 ARG 160 +285 SER 158 ARG 160 +286 SER 158 LYS 161 +287 THR 159 LYS 161 +288 THR 159 GLN 162 +289 ARG 160 GLN 162 +290 ARG 160 VAL 163 +291 LYS 161 VAL 163 +292 LYS 161 GLU 164 +293 GLN 162 GLU 164 +294 GLN 162 GLU 165 +295 VAL 163 GLU 165 +296 VAL 163 ALA 166 +297 GLU 164 ALA 166 +298 GLU 165 GLY 167 +299 ALA 166 ASP 168 +300 ALA 166 LYS 169 +301 GLY 167 LYS 169 +302 ASP 168 LEU 170 +303 LEU 170 ALA 172 +304 LEU 170 ASP 173 +305 LEU 170 ASP 174 +306 PRO 171 ASP 173 +307 PRO 171 ASP 174 +308 PRO 171 LYS 175 +309 ALA 172 ASP 174 +310 ALA 172 LYS 175 +311 ASP 173 LYS 175 +312 ASP 173 THR 176 +313 ASP 174 THR 176 +314 ASP 174 ALA 177 +315 LYS 175 ALA 177 +316 LYS 175 ILE 178 +317 THR 176 ILE 178 +318 THR 176 GLU 179 +319 ALA 177 GLU 179 +320 ALA 177 SER 180 +321 ALA 177 ALA 181 +322 ILE 178 SER 180 +323 ILE 178 ALA 181 +324 ILE 178 LEU 182 +325 GLU 179 ALA 181 +326 GLU 179 LEU 182 +327 SER 180 LEU 182 +328 SER 180 THR 183 +329 ALA 181 THR 183 +330 ALA 181 ALA 184 +331 ALA 181 LEU 185 +332 LEU 182 ALA 184 +333 LEU 182 LEU 185 +334 THR 183 LEU 185 +335 THR 183 GLU 186 +336 ALA 184 GLU 186 +337 ALA 184 THR 187 +338 ALA 184 ALA 188 +339 LEU 185 THR 187 +340 LEU 185 ALA 188 +341 GLU 186 ALA 188 +342 GLU 186 LEU 189 +343 THR 187 LEU 189 +344 THR 187 LYS 190 +345 ALA 188 LYS 190 +346 LEU 189 GLY 191 +347 GLY 191 ASP 193 +348 GLU 192 LYS 194 +349 ASP 193 ALA 195 +350 ASP 193 ALA 196 +351 LYS 194 ALA 196 +352 LYS 194 ILE 197 +353 LYS 194 GLU 198 +354 ALA 195 ILE 197 +355 ALA 195 GLU 198 +356 ALA 196 GLU 198 +357 ALA 196 ALA 199 +358 ILE 197 ALA 199 +359 ILE 197 LYS 200 +360 ILE 197 MET 201 +361 GLU 198 LYS 200 +362 GLU 198 MET 201 +363 ALA 199 MET 201 +364 ALA 199 GLN 202 +365 LYS 200 GLN 202 +366 LYS 200 GLU 203 +367 MET 201 GLU 203 +368 MET 201 LEU 204 +369 MET 201 ALA 205 +370 GLN 202 LEU 204 +371 GLN 202 ALA 205 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 ALA 205 SER 208 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -208.366215548992 + VDW energy between peptide-group centers: -395.523250933555 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.58971 + 2 VAL 7 ASN 28 -0.67832 + 3 VAL 7 THR 29 -0.65164 + 4 THR 8 LYS 27 -0.35933 + 5 PRO 9 LYS 27 -0.44281 + 6 LEU 10 ALA 26 -0.46941 + 7 LEU 10 GLN 55 -0.46723 + 8 SER 11 ILE 25 -0.78818 + 9 SER 11 GLN 55 -0.94538 + 10 LEU 12 THR 23 -0.48720 + 11 LEU 12 LEU 24 -0.43953 + 12 LEU 12 LEU 54 -0.53950 + 13 GLY 13 VAL 53 -0.43725 + 14 ILE 14 MET 21 -0.32721 + 15 GLU 15 GLY 19 -0.65282 + 16 GLU 15 VAL 20 -1.10831 + 17 THR 16 GLY 18 -1.70867 + 18 GLY 19 ARG 60 -0.64403 + 19 VAL 20 LYS 59 -0.45388 + 20 VAL 20 ARG 60 -0.69651 + 21 PRO 32 ILE 91 -0.45777 + 22 THR 33 ASP 90 -0.49096 + 23 LYS 34 THR 88 -0.31574 + 24 LYS 34 PHE 89 -0.45257 + 25 HIS 35 THR 88 -0.50507 + 26 SER 36 VAL 87 -0.49315 + 27 PHE 39 ARG 219 -0.90213 + 28 THR 41 ARG 80 -0.33483 + 29 GLU 43 ASN 45 -0.71127 + 30 GLU 43 PRO 79 -0.42879 + 31 ASP 44 ALA 78 -0.30890 + 32 SER 47 ASP 73 -0.33763 + 33 SER 47 GLY 74 -0.34096 + 34 ALA 48 LEU 72 -0.35732 + 35 VAL 49 ASN 71 -0.31640 + 36 VAL 49 THR 223 -0.69046 + 37 SER 50 PHE 70 -0.77835 + 38 ILE 51 GLN 69 -0.78659 + 39 HIS 52 GLY 68 -0.70540 + 40 VAL 53 SER 66 -1.12338 + 41 LEU 54 ASN 64 -0.39864 + 42 LEU 54 LYS 65 -0.59384 + 43 ARG 60 ALA 62 -0.98676 + 44 ALA 61 ASP 63 -0.87784 + 45 PRO 79 GLY 81 -0.51403 + 46 ILE 85 ALA 101 -0.77164 + 47 PHE 89 HIS 98 -0.43879 + 48 ASP 90 LEU 97 -0.72989 + 49 ILE 91 GLY 95 -0.44386 + 50 ILE 91 ILE 96 -0.42259 + 51 ASP 92 ASP 94 -0.91008 + 52 ILE 96 ILE 114 -0.35180 + 53 LEU 97 THR 113 -0.51228 + 54 HIS 98 ILE 112 -0.54183 + 55 VAL 99 LYS 111 -0.43455 + 56 SER 100 GLU 109 -0.49327 + 57 SER 100 GLN 110 -0.42217 + 58 ALA 101 LYS 108 -0.46445 + 59 LYS 102 GLY 107 -0.83518 + 60 LYS 102 LYS 108 -0.34128 + 61 ASP 103 ASN 105 -0.70080 + 62 LYS 115 SER 117 -0.95862 + 63 LEU 120 GLU 124 -0.38309 + 64 ASN 121 ASP 123 -1.07719 + 65 ASN 121 GLU 124 -0.47120 + 66 GLU 122 GLU 124 -1.04172 + 67 GLU 122 ILE 125 -0.44060 + 68 ASP 123 ILE 125 -1.18458 + 69 ASP 123 GLN 126 -0.46704 + 70 GLU 124 GLN 126 -1.59628 + 71 GLU 124 LYS 127 -0.55771 + 72 ILE 125 LYS 127 -1.13166 + 73 ILE 125 MET 128 -0.37794 + 74 GLN 126 MET 128 -1.03413 + 75 GLN 126 VAL 129 -0.57626 + 76 LYS 127 VAL 129 -1.45973 + 77 LYS 127 ARG 130 -0.62420 + 78 MET 128 ARG 130 -0.99827 + 79 MET 128 ASP 131 -0.47519 + 80 VAL 129 ASP 131 -0.87605 + 81 ARG 130 ALA 132 -0.63642 + 82 ARG 130 GLU 133 -0.35591 + 83 ASP 131 GLU 133 -1.45963 + 84 ASP 131 ALA 134 -0.47329 + 85 ALA 132 ALA 134 -0.93897 + 86 ALA 132 ASN 135 -0.47334 + 87 GLU 133 ASN 135 -0.96633 + 88 ASN 135 GLU 137 -1.42796 + 89 ASN 135 ALA 138 -0.50405 + 90 ALA 136 ALA 138 -1.05519 + 91 ALA 136 ASP 139 -0.52321 + 92 GLU 137 ASP 139 -1.45756 + 93 GLU 137 ARG 140 -0.57078 + 94 ALA 138 ARG 140 -1.37323 + 95 ALA 138 LYS 141 -0.58570 + 96 ASP 139 LYS 141 -1.22129 + 97 ASP 139 PHE 142 -0.47852 + 98 ARG 140 PHE 142 -0.79274 + 99 ARG 140 GLU 143 -0.45198 +100 LYS 141 GLU 143 -1.40009 +101 LYS 141 GLU 144 -0.39105 +102 PHE 142 GLU 144 -0.79941 +103 PHE 142 LEU 145 -0.35810 +104 GLU 143 LEU 145 -1.09659 +105 GLU 143 VAL 146 -0.38732 +106 GLU 144 VAL 146 -0.92932 +107 GLU 144 GLN 147 -0.38489 +108 LEU 145 GLN 147 -1.02392 +109 LEU 145 THR 148 -0.42931 +110 VAL 146 THR 148 -0.77799 +111 VAL 146 ARG 149 -0.48267 +112 GLN 147 ARG 149 -1.19992 +113 GLN 147 ASN 150 -0.45600 +114 THR 148 ASN 150 -0.81676 +115 ARG 149 GLN 151 -0.92736 +116 ARG 149 GLY 152 -0.39113 +117 ASN 150 GLY 152 -0.98821 +118 ASN 150 ASP 153 -0.38369 +119 GLN 151 ASP 153 -1.35236 +120 GLN 151 HIS 154 -0.66524 +121 GLY 152 HIS 154 -2.11850 +122 GLY 152 LEU 155 -0.81435 +123 ASP 153 LEU 155 -1.20074 +124 ASP 153 LEU 156 -0.50271 +125 HIS 154 LEU 156 -0.98804 +126 HIS 154 HIS 157 -0.47391 +127 LEU 155 HIS 157 -0.89292 +128 LEU 155 SER 158 -0.50127 +129 LEU 156 SER 158 -0.97014 +130 LEU 156 THR 159 -0.51433 +131 HIS 157 THR 159 -1.03385 +132 HIS 157 ARG 160 -0.32074 +133 SER 158 ARG 160 -0.73749 +134 SER 158 LYS 161 -0.44374 +135 THR 159 LYS 161 -1.13859 +136 ARG 160 GLN 162 -0.51597 +137 LYS 161 VAL 163 -1.07799 +138 LYS 161 GLU 164 -0.37471 +139 GLN 162 GLU 164 -1.01486 +140 GLN 162 GLU 165 -0.37342 +141 VAL 163 GLU 165 -1.15584 +142 VAL 163 ALA 166 -0.44822 +143 GLU 164 ALA 166 -1.04896 +144 ALA 166 ASP 168 -1.04706 +145 ALA 166 LYS 169 -0.44448 +146 GLY 167 LYS 169 -0.69314 +147 PRO 171 ASP 173 -1.19206 +148 PRO 171 ASP 174 -0.60650 +149 ALA 172 ASP 174 -1.30066 +150 ALA 172 LYS 175 -0.46114 +151 ASP 173 LYS 175 -0.89148 +152 ASP 174 THR 176 -0.73754 +153 LYS 175 ALA 177 -0.78236 +154 LYS 175 ILE 178 -0.36201 +155 THR 176 ILE 178 -0.92301 +156 THR 176 GLU 179 -0.38037 +157 ALA 177 GLU 179 -1.00214 +158 ALA 177 SER 180 -0.56737 +159 ILE 178 SER 180 -1.39929 +160 ILE 178 ALA 181 -0.63483 +161 GLU 179 ALA 181 -1.09399 +162 GLU 179 LEU 182 -0.42488 +163 SER 180 LEU 182 -0.96508 +164 SER 180 THR 183 -0.39138 +165 ALA 181 THR 183 -1.01040 +166 ALA 181 ALA 184 -0.48585 +167 LEU 182 ALA 184 -1.18124 +168 LEU 182 LEU 185 -0.51024 +169 THR 183 LEU 185 -1.12555 +170 THR 183 GLU 186 -0.40916 +171 ALA 184 GLU 186 -1.02374 +172 ALA 184 THR 187 -0.48026 +173 LEU 185 THR 187 -1.18342 +174 LEU 185 ALA 188 -0.49725 +175 GLU 186 ALA 188 -1.08216 +176 GLU 186 LEU 189 -0.36607 +177 THR 187 LEU 189 -1.11646 +178 ALA 188 LYS 190 -0.78499 +179 ASP 193 ALA 195 -1.06869 +180 ASP 193 ALA 196 -0.41198 +181 LYS 194 ALA 196 -1.16557 +182 LYS 194 ILE 197 -0.57171 +183 ALA 195 ILE 197 -1.29271 +184 ALA 195 GLU 198 -0.66801 +185 ALA 196 GLU 198 -1.23987 +186 ALA 196 ALA 199 -0.34140 +187 ILE 197 ALA 199 -0.71351 +188 ILE 197 LYS 200 -0.38220 +189 GLU 198 LYS 200 -1.13622 +190 GLU 198 MET 201 -0.46510 +191 ALA 199 MET 201 -1.11917 +192 ALA 199 GLN 202 -0.56511 +193 LYS 200 GLN 202 -1.98793 +194 LYS 200 GLU 203 -0.55978 +195 MET 201 GLU 203 -0.97314 +196 MET 201 LEU 204 -0.43462 +197 GLN 202 LEU 204 -1.29519 +198 GLN 202 ALA 205 -0.59066 +199 GLU 203 ALA 205 -1.16253 +200 GLU 203 GLN 206 -0.37329 +201 LEU 204 GLN 206 -0.93027 +202 LEU 204 VAL 207 -0.41978 +203 ALA 205 VAL 207 -0.75589 +204 SER 208 LYS 210 -0.86650 +205 SER 208 LEU 211 -0.35475 +206 GLN 209 LEU 211 -0.79459 +207 GLN 209 MET 212 -0.36474 +208 LYS 210 MET 212 -1.26450 +209 LYS 210 GLU 213 -0.48190 +210 LEU 211 GLU 213 -1.17801 +211 LEU 211 ILE 214 -0.59060 +212 MET 212 ILE 214 -1.11401 +213 MET 212 ALA 215 -0.52369 +214 GLU 213 ALA 215 -0.97190 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.58971 + 2 VAL 7 ASN 28 -0.67832 + 3 PRO 9 LYS 27 -0.44281 + 4 LEU 10 ALA 26 -0.46941 + 5 SER 11 ILE 25 -0.78818 + 6 SER 11 GLN 55 -0.94538 + 7 LEU 12 THR 23 -0.48720 + 8 LEU 12 LEU 54 -0.53950 + 9 GLY 13 VAL 53 -0.43725 + 10 ILE 14 MET 21 -0.32721 + 11 GLU 15 VAL 20 -1.10831 + 12 THR 16 GLY 18 -1.70867 + 13 VAL 20 ARG 60 -0.69651 + 14 PRO 32 ILE 91 -0.45777 + 15 THR 33 ASP 90 -0.49096 + 16 LYS 34 PHE 89 -0.45257 + 17 HIS 35 THR 88 -0.50507 + 18 SER 36 VAL 87 -0.49315 + 19 PHE 39 ARG 219 -0.90213 + 20 THR 41 ARG 80 -0.33483 + 21 GLU 43 ASN 45 -0.71127 + 22 GLU 43 PRO 79 -0.42879 + 23 ASP 44 ALA 78 -0.30890 + 24 SER 47 GLY 74 -0.34096 + 25 ALA 48 LEU 72 -0.35732 + 26 VAL 49 ASN 71 -0.31640 + 27 VAL 49 THR 223 -0.69046 + 28 SER 50 PHE 70 -0.77835 + 29 ILE 51 GLN 69 -0.78659 + 30 HIS 52 GLY 68 -0.70540 + 31 VAL 53 SER 66 -1.12338 + 32 LEU 54 LYS 65 -0.59384 + 33 ARG 60 ALA 62 -0.98676 + 34 ALA 61 ASP 63 -0.87784 + 35 PRO 79 GLY 81 -0.51403 + 36 ILE 85 ALA 101 -0.77164 + 37 PHE 89 HIS 98 -0.43879 + 38 ASP 90 LEU 97 -0.72989 + 39 ILE 91 GLY 95 -0.44386 + 40 ASP 92 ASP 94 -0.91008 + 41 ILE 96 ILE 114 -0.35180 + 42 LEU 97 THR 113 -0.51228 + 43 HIS 98 ILE 112 -0.54183 + 44 VAL 99 LYS 111 -0.43455 + 45 SER 100 GLU 109 -0.49327 + 46 ALA 101 LYS 108 -0.46445 + 47 LYS 102 GLY 107 -0.83518 + 48 ASP 103 ASN 105 -0.70080 + 49 LYS 115 SER 117 -0.95862 + 50 LEU 120 GLU 124 -0.38309 + 51 ASN 121 ASP 123 -1.07719 + 52 ASN 121 GLU 124 -0.47120 + 53 GLU 122 GLU 124 -1.04172 + 54 GLU 122 ILE 125 -0.44060 + 55 ASP 123 ILE 125 -1.18458 + 56 ASP 123 GLN 126 -0.46704 + 57 GLU 124 GLN 126 -1.59628 + 58 GLU 124 LYS 127 -0.55771 + 59 ILE 125 LYS 127 -1.13166 + 60 ILE 125 MET 128 -0.37794 + 61 GLN 126 MET 128 -1.03413 + 62 GLN 126 VAL 129 -0.57626 + 63 LYS 127 VAL 129 -1.45973 + 64 LYS 127 ARG 130 -0.62420 + 65 MET 128 ARG 130 -0.99827 + 66 MET 128 ASP 131 -0.47519 + 67 VAL 129 ASP 131 -0.87605 + 68 ARG 130 ALA 132 -0.63642 + 69 ARG 130 GLU 133 -0.35591 + 70 ASP 131 GLU 133 -1.45963 + 71 ASP 131 ALA 134 -0.47329 + 72 ALA 132 ALA 134 -0.93897 + 73 ALA 132 ASN 135 -0.47334 + 74 GLU 133 ASN 135 -0.96633 + 75 ASN 135 GLU 137 -1.42796 + 76 ASN 135 ALA 138 -0.50405 + 77 ALA 136 ALA 138 -1.05519 + 78 ALA 136 ASP 139 -0.52321 + 79 GLU 137 ASP 139 -1.45756 + 80 GLU 137 ARG 140 -0.57078 + 81 ALA 138 ARG 140 -1.37323 + 82 ALA 138 LYS 141 -0.58570 + 83 ASP 139 LYS 141 -1.22129 + 84 ASP 139 PHE 142 -0.47852 + 85 ARG 140 PHE 142 -0.79274 + 86 ARG 140 GLU 143 -0.45198 + 87 LYS 141 GLU 143 -1.40009 + 88 LYS 141 GLU 144 -0.39105 + 89 PHE 142 GLU 144 -0.79941 + 90 PHE 142 LEU 145 -0.35810 + 91 GLU 143 LEU 145 -1.09659 + 92 GLU 143 VAL 146 -0.38732 + 93 GLU 144 VAL 146 -0.92932 + 94 GLU 144 GLN 147 -0.38489 + 95 LEU 145 GLN 147 -1.02392 + 96 LEU 145 THR 148 -0.42931 + 97 VAL 146 THR 148 -0.77799 + 98 VAL 146 ARG 149 -0.48267 + 99 GLN 147 ARG 149 -1.19992 +100 GLN 147 ASN 150 -0.45600 +101 THR 148 ASN 150 -0.81676 +102 ARG 149 GLN 151 -0.92736 +103 ARG 149 GLY 152 -0.39113 +104 ASN 150 GLY 152 -0.98821 +105 ASN 150 ASP 153 -0.38369 +106 GLN 151 ASP 153 -1.35236 +107 GLN 151 HIS 154 -0.66524 +108 GLY 152 HIS 154 -2.11850 +109 GLY 152 LEU 155 -0.81435 +110 ASP 153 LEU 155 -1.20074 +111 ASP 153 LEU 156 -0.50271 +112 HIS 154 LEU 156 -0.98804 +113 HIS 154 HIS 157 -0.47391 +114 LEU 155 HIS 157 -0.89292 +115 LEU 155 SER 158 -0.50127 +116 LEU 156 SER 158 -0.97014 +117 LEU 156 THR 159 -0.51433 +118 HIS 157 THR 159 -1.03385 +119 HIS 157 ARG 160 -0.32074 +120 SER 158 ARG 160 -0.73749 +121 SER 158 LYS 161 -0.44374 +122 THR 159 LYS 161 -1.13859 +123 ARG 160 GLN 162 -0.51597 +124 LYS 161 VAL 163 -1.07799 +125 LYS 161 GLU 164 -0.37471 +126 GLN 162 GLU 164 -1.01486 +127 GLN 162 GLU 165 -0.37342 +128 VAL 163 GLU 165 -1.15584 +129 VAL 163 ALA 166 -0.44822 +130 GLU 164 ALA 166 -1.04896 +131 ALA 166 ASP 168 -1.04706 +132 ALA 166 LYS 169 -0.44448 +133 GLY 167 LYS 169 -0.69314 +134 PRO 171 ASP 173 -1.19206 +135 PRO 171 ASP 174 -0.60650 +136 ALA 172 ASP 174 -1.30066 +137 ALA 172 LYS 175 -0.46114 +138 ASP 173 LYS 175 -0.89148 +139 ASP 174 THR 176 -0.73754 +140 LYS 175 ALA 177 -0.78236 +141 LYS 175 ILE 178 -0.36201 +142 THR 176 ILE 178 -0.92301 +143 THR 176 GLU 179 -0.38037 +144 ALA 177 GLU 179 -1.00214 +145 ALA 177 SER 180 -0.56737 +146 ILE 178 SER 180 -1.39929 +147 ILE 178 ALA 181 -0.63483 +148 GLU 179 ALA 181 -1.09399 +149 GLU 179 LEU 182 -0.42488 +150 SER 180 LEU 182 -0.96508 +151 SER 180 THR 183 -0.39138 +152 ALA 181 THR 183 -1.01040 +153 ALA 181 ALA 184 -0.48585 +154 LEU 182 ALA 184 -1.18124 +155 LEU 182 LEU 185 -0.51024 +156 THR 183 LEU 185 -1.12555 +157 THR 183 GLU 186 -0.40916 +158 ALA 184 GLU 186 -1.02374 +159 ALA 184 THR 187 -0.48026 +160 LEU 185 THR 187 -1.18342 +161 LEU 185 ALA 188 -0.49725 +162 GLU 186 ALA 188 -1.08216 +163 GLU 186 LEU 189 -0.36607 +164 THR 187 LEU 189 -1.11646 +165 ALA 188 LYS 190 -0.78499 +166 ASP 193 ALA 195 -1.06869 +167 ASP 193 ALA 196 -0.41198 +168 LYS 194 ALA 196 -1.16557 +169 LYS 194 ILE 197 -0.57171 +170 ALA 195 ILE 197 -1.29271 +171 ALA 195 GLU 198 -0.66801 +172 ALA 196 GLU 198 -1.23987 +173 ALA 196 ALA 199 -0.34140 +174 ILE 197 ALA 199 -0.71351 +175 ILE 197 LYS 200 -0.38220 +176 GLU 198 LYS 200 -1.13622 +177 GLU 198 MET 201 -0.46510 +178 ALA 199 MET 201 -1.11917 +179 ALA 199 GLN 202 -0.56511 +180 LYS 200 GLN 202 -1.98793 +181 LYS 200 GLU 203 -0.55978 +182 MET 201 GLU 203 -0.97314 +183 MET 201 LEU 204 -0.43462 +184 GLN 202 LEU 204 -1.29519 +185 GLN 202 ALA 205 -0.59066 +186 GLU 203 ALA 205 -1.16253 +187 GLU 203 GLN 206 -0.37329 +188 LEU 204 GLN 206 -0.93027 +189 LEU 204 VAL 207 -0.41978 +190 ALA 205 VAL 207 -0.75589 +191 SER 208 LYS 210 -0.86650 +192 SER 208 LEU 211 -0.35475 +193 GLN 209 LEU 211 -0.79459 +194 GLN 209 MET 212 -0.36474 +195 LYS 210 MET 212 -1.26450 +196 LYS 210 GLU 213 -0.48190 +197 LEU 211 GLU 213 -1.17801 +198 LEU 211 ILE 214 -0.59060 +199 MET 212 ILE 214 -1.11401 +200 MET 212 ALA 215 -0.52369 +201 GLU 213 ALA 215 -0.97190 +Helix 1 121 132 +Helix 2 135 151 +Helix 3 152 162 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 95 99 114 110 +antiparallel beta 6 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 152 + helix 153 163 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.362568365893399 1 + roznica 0.362790362637293 1 + roznica 0.363055359840756 1 + roznica 0.363365262538282 1 + roznica 0.363721705913527 1 + roznica 0.364126048660260 1 + roznica 0.364579370134416 1 + roznica 0.365082471210987 1 + roznica 0.365635878652911 1 + roznica 0.366239852773464 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 ILE 85 ASP 103 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 ASN 105 +182 LYS 102 SER 106 +183 LYS 102 GLY 107 +184 LYS 102 LYS 108 +185 ASP 103 ASN 105 +186 ASP 103 SER 106 +187 ASP 103 GLY 107 +188 LYS 104 SER 106 +189 ASN 105 GLY 107 +190 SER 106 LYS 108 +191 ILE 114 ALA 116 +192 ILE 114 SER 117 +193 LYS 115 SER 117 +194 ALA 116 SER 118 +195 LEU 120 GLU 122 +196 LEU 120 ASP 123 +197 LEU 120 GLU 124 +198 ASN 121 ASP 123 +199 ASN 121 GLU 124 +200 ASN 121 ILE 125 +201 GLU 122 GLU 124 +202 GLU 122 ILE 125 +203 ASP 123 ILE 125 +204 ASP 123 GLN 126 +205 GLU 124 GLN 126 +206 GLU 124 LYS 127 +207 ILE 125 LYS 127 +208 ILE 125 MET 128 +209 GLN 126 MET 128 +210 GLN 126 VAL 129 +211 GLN 126 ARG 130 +212 LYS 127 VAL 129 +213 LYS 127 ARG 130 +214 LYS 127 ASP 131 +215 MET 128 ARG 130 +216 MET 128 ASP 131 +217 VAL 129 ASP 131 +218 VAL 129 ALA 132 +219 ARG 130 ALA 132 +220 ARG 130 GLU 133 +221 ASP 131 GLU 133 +222 ASP 131 ALA 134 +223 ASP 131 ASN 135 +224 ALA 132 ALA 134 +225 ALA 132 ASN 135 +226 GLU 133 ASN 135 +227 ALA 134 ALA 136 +228 ASN 135 GLU 137 +229 ASN 135 ALA 138 +230 ALA 136 ALA 138 +231 ALA 136 ASP 139 +232 ALA 136 ARG 140 +233 GLU 137 ASP 139 +234 GLU 137 ARG 140 +235 ALA 138 ARG 140 +236 ALA 138 LYS 141 +237 ALA 138 PHE 142 +238 ASP 139 LYS 141 +239 ASP 139 PHE 142 +240 ASP 139 GLU 143 +241 ARG 140 PHE 142 +242 ARG 140 GLU 143 +243 LYS 141 GLU 143 +244 LYS 141 GLU 144 +245 PHE 142 GLU 144 +246 PHE 142 LEU 145 +247 GLU 143 LEU 145 +248 GLU 143 VAL 146 +249 GLU 144 VAL 146 +250 GLU 144 GLN 147 +251 LEU 145 GLN 147 +252 LEU 145 THR 148 +253 LEU 145 ARG 149 +254 VAL 146 THR 148 +255 VAL 146 ARG 149 +256 VAL 146 ASN 150 +257 GLN 147 ARG 149 +258 GLN 147 ASN 150 +259 THR 148 ASN 150 +260 THR 148 GLN 151 +261 ARG 149 GLN 151 +262 ARG 149 GLY 152 +263 ASN 150 GLY 152 +264 ASN 150 ASP 153 +265 GLN 151 ASP 153 +266 GLN 151 HIS 154 +267 GLN 151 LEU 155 +268 GLY 152 HIS 154 +269 GLY 152 LEU 155 +270 GLY 152 LEU 156 +271 ASP 153 LEU 155 +272 ASP 153 LEU 156 +273 ASP 153 HIS 157 +274 HIS 154 LEU 156 +275 HIS 154 HIS 157 +276 HIS 154 SER 158 +277 LEU 155 HIS 157 +278 LEU 155 SER 158 +279 LEU 155 THR 159 +280 LEU 156 SER 158 +281 LEU 156 THR 159 +282 HIS 157 THR 159 +283 HIS 157 ARG 160 +284 SER 158 ARG 160 +285 SER 158 LYS 161 +286 THR 159 LYS 161 +287 THR 159 GLN 162 +288 ARG 160 GLN 162 +289 ARG 160 VAL 163 +290 LYS 161 VAL 163 +291 LYS 161 GLU 164 +292 GLN 162 GLU 164 +293 GLN 162 GLU 165 +294 VAL 163 GLU 165 +295 VAL 163 ALA 166 +296 GLU 164 ALA 166 +297 GLU 165 GLY 167 +298 ALA 166 ASP 168 +299 ALA 166 LYS 169 +300 GLY 167 LYS 169 +301 ASP 168 LEU 170 +302 LEU 170 ALA 172 +303 LEU 170 ASP 173 +304 LEU 170 ASP 174 +305 PRO 171 ASP 173 +306 PRO 171 ASP 174 +307 PRO 171 LYS 175 +308 ALA 172 ASP 174 +309 ALA 172 LYS 175 +310 ASP 173 LYS 175 +311 ASP 173 THR 176 +312 ASP 174 THR 176 +313 ASP 174 ALA 177 +314 LYS 175 ALA 177 +315 LYS 175 ILE 178 +316 THR 176 ILE 178 +317 THR 176 GLU 179 +318 ALA 177 GLU 179 +319 ALA 177 SER 180 +320 ALA 177 ALA 181 +321 ILE 178 SER 180 +322 ILE 178 ALA 181 +323 ILE 178 LEU 182 +324 GLU 179 ALA 181 +325 GLU 179 LEU 182 +326 SER 180 LEU 182 +327 SER 180 THR 183 +328 ALA 181 THR 183 +329 ALA 181 ALA 184 +330 ALA 181 LEU 185 +331 LEU 182 ALA 184 +332 LEU 182 LEU 185 +333 THR 183 LEU 185 +334 THR 183 GLU 186 +335 ALA 184 GLU 186 +336 ALA 184 THR 187 +337 ALA 184 ALA 188 +338 LEU 185 THR 187 +339 LEU 185 ALA 188 +340 GLU 186 ALA 188 +341 GLU 186 LEU 189 +342 THR 187 LEU 189 +343 THR 187 LYS 190 +344 ALA 188 LYS 190 +345 LEU 189 GLY 191 +346 GLY 191 ASP 193 +347 GLU 192 LYS 194 +348 ASP 193 ALA 195 +349 ASP 193 ALA 196 +350 LYS 194 ALA 196 +351 LYS 194 ILE 197 +352 LYS 194 GLU 198 +353 ALA 195 ILE 197 +354 ALA 195 GLU 198 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -209.114340259904 + VDW energy between peptide-group centers: -393.826934890054 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60225 + 2 VAL 7 ASN 28 -0.67114 + 3 VAL 7 THR 29 -0.65397 + 4 THR 8 LYS 27 -0.35459 + 5 PRO 9 LYS 27 -0.43460 + 6 LEU 10 ALA 26 -0.47309 + 7 LEU 10 GLN 55 -0.46887 + 8 SER 11 ILE 25 -0.79428 + 9 SER 11 GLN 55 -0.94601 + 10 LEU 12 THR 23 -0.48828 + 11 LEU 12 LEU 24 -0.42971 + 12 LEU 12 LEU 54 -0.53675 + 13 GLY 13 VAL 53 -0.43531 + 14 ILE 14 MET 21 -0.33513 + 15 GLU 15 GLY 19 -0.65541 + 16 GLU 15 VAL 20 -1.03951 + 17 THR 16 GLY 18 -1.75481 + 18 GLY 19 ARG 60 -0.64761 + 19 VAL 20 LYS 59 -0.46170 + 20 VAL 20 ARG 60 -0.70794 + 21 ALA 26 ASN 28 -0.50071 + 22 PRO 32 ILE 91 -0.44876 + 23 THR 33 ASP 90 -0.49238 + 24 LYS 34 THR 88 -0.31689 + 25 LYS 34 PHE 89 -0.44894 + 26 HIS 35 THR 88 -0.49734 + 27 SER 36 VAL 87 -0.48656 + 28 PHE 39 ARG 219 -0.89499 + 29 THR 41 ARG 80 -0.33485 + 30 GLU 43 ASN 45 -0.67406 + 31 GLU 43 PRO 79 -0.48290 + 32 ASP 44 ALA 78 -0.30652 + 33 SER 47 ASP 73 -0.33234 + 34 SER 47 GLY 74 -0.34835 + 35 ALA 48 LEU 72 -0.36083 + 36 VAL 49 ASN 71 -0.31071 + 37 VAL 49 THR 223 -0.70961 + 38 SER 50 PHE 70 -0.75732 + 39 ILE 51 GLN 69 -0.76983 + 40 HIS 52 GLY 68 -0.70785 + 41 VAL 53 SER 66 -1.12710 + 42 LEU 54 ASN 64 -0.39419 + 43 LEU 54 LYS 65 -0.59720 + 44 ARG 60 ALA 62 -0.99503 + 45 ALA 61 ASP 63 -0.87896 + 46 PRO 79 GLY 81 -0.50780 + 47 ILE 85 ALA 101 -0.74937 + 48 ILE 85 LYS 102 -0.31094 + 49 PHE 89 HIS 98 -0.44561 + 50 ASP 90 LEU 97 -0.71936 + 51 ILE 91 GLY 95 -0.44348 + 52 ILE 91 ILE 96 -0.42664 + 53 ASP 92 ASP 94 -0.92133 + 54 ILE 96 ILE 114 -0.35085 + 55 LEU 97 THR 113 -0.50537 + 56 HIS 98 ILE 112 -0.54929 + 57 VAL 99 LYS 111 -0.43566 + 58 SER 100 GLU 109 -0.48425 + 59 SER 100 GLN 110 -0.42458 + 60 ALA 101 LYS 108 -0.45022 + 61 LYS 102 GLY 107 -0.79909 + 62 LYS 102 LYS 108 -0.33820 + 63 ASP 103 ASN 105 -0.70706 + 64 LYS 115 SER 117 -0.96031 + 65 LEU 120 GLU 124 -0.39278 + 66 ASN 121 ASP 123 -1.11733 + 67 ASN 121 GLU 124 -0.50919 + 68 GLU 122 GLU 124 -1.15171 + 69 GLU 122 ILE 125 -0.44688 + 70 ASP 123 ILE 125 -1.09684 + 71 ASP 123 GLN 126 -0.44584 + 72 GLU 124 GLN 126 -1.57383 + 73 GLU 124 LYS 127 -0.55385 + 74 ILE 125 LYS 127 -1.20996 + 75 ILE 125 MET 128 -0.39180 + 76 GLN 126 MET 128 -1.10654 + 77 GLN 126 VAL 129 -0.61329 + 78 LYS 127 VAL 129 -1.57534 + 79 LYS 127 ARG 130 -0.62317 + 80 MET 128 ARG 130 -0.95555 + 81 MET 128 ASP 131 -0.46700 + 82 VAL 129 ASP 131 -0.91085 + 83 ARG 130 ALA 132 -0.59629 + 84 ARG 130 GLU 133 -0.33706 + 85 ASP 131 GLU 133 -1.47432 + 86 ASP 131 ALA 134 -0.47247 + 87 ALA 132 ALA 134 -0.95729 + 88 ALA 132 ASN 135 -0.50356 + 89 GLU 133 ASN 135 -1.05424 + 90 ASN 135 GLU 137 -1.41413 + 91 ASN 135 ALA 138 -0.49953 + 92 ALA 136 ALA 138 -1.07762 + 93 ALA 136 ASP 139 -0.54185 + 94 GLU 137 ASP 139 -1.57965 + 95 GLU 137 ARG 140 -0.59779 + 96 ALA 138 ARG 140 -1.33934 + 97 ALA 138 LYS 141 -0.58667 + 98 ASP 139 LYS 141 -1.22526 + 99 ASP 139 PHE 142 -0.44294 +100 ARG 140 PHE 142 -0.73331 +101 ARG 140 GLU 143 -0.44343 +102 LYS 141 GLU 143 -1.45410 +103 LYS 141 GLU 144 -0.39897 +104 PHE 142 GLU 144 -0.82311 +105 PHE 142 LEU 145 -0.37188 +106 GLU 143 LEU 145 -1.17978 +107 GLU 143 VAL 146 -0.39685 +108 GLU 144 VAL 146 -0.89646 +109 GLU 144 GLN 147 -0.37930 +110 LEU 145 GLN 147 -1.04361 +111 LEU 145 THR 148 -0.41049 +112 VAL 146 THR 148 -0.74974 +113 VAL 146 ARG 149 -0.47471 +114 GLN 147 ARG 149 -1.25488 +115 GLN 147 ASN 150 -0.46279 +116 THR 148 ASN 150 -0.84343 +117 ARG 149 GLN 151 -0.99156 +118 ARG 149 GLY 152 -0.40881 +119 ASN 150 GLY 152 -1.01069 +120 ASN 150 ASP 153 -0.38186 +121 GLN 151 ASP 153 -1.31953 +122 GLN 151 HIS 154 -0.65626 +123 GLY 152 HIS 154 -2.10987 +124 GLY 152 LEU 155 -0.81233 +125 ASP 153 LEU 155 -1.20284 +126 ASP 153 LEU 156 -0.50592 +127 HIS 154 LEU 156 -0.99065 +128 HIS 154 HIS 157 -0.47222 +129 LEU 155 HIS 157 -0.88404 +130 LEU 155 SER 158 -0.50348 +131 LEU 156 SER 158 -0.99104 +132 LEU 156 THR 159 -0.52627 +133 HIS 157 THR 159 -1.03904 +134 SER 158 ARG 160 -0.69304 +135 SER 158 LYS 161 -0.43233 +136 THR 159 LYS 161 -1.16381 +137 ARG 160 GLN 162 -0.54162 +138 LYS 161 VAL 163 -1.08502 +139 LYS 161 GLU 164 -0.36367 +140 GLN 162 GLU 164 -0.97208 +141 GLN 162 GLU 165 -0.35310 +142 VAL 163 GLU 165 -1.15679 +143 VAL 163 ALA 166 -0.45889 +144 GLU 164 ALA 166 -1.15084 +145 ALA 166 ASP 168 -1.04214 +146 ALA 166 LYS 169 -0.44076 +147 GLY 167 LYS 169 -0.68917 +148 PRO 171 ASP 173 -1.19321 +149 PRO 171 ASP 174 -0.60859 +150 ALA 172 ASP 174 -1.29846 +151 ALA 172 LYS 175 -0.45616 +152 ASP 173 LYS 175 -0.87307 +153 ASP 174 THR 176 -0.75198 +154 LYS 175 ALA 177 -0.78403 +155 LYS 175 ILE 178 -0.36260 +156 THR 176 ILE 178 -0.90034 +157 THR 176 GLU 179 -0.37645 +158 ALA 177 GLU 179 -1.00102 +159 ALA 177 SER 180 -0.56519 +160 ILE 178 SER 180 -1.38997 +161 ILE 178 ALA 181 -0.63665 +162 GLU 179 ALA 181 -1.08105 +163 GLU 179 LEU 182 -0.42113 +164 SER 180 LEU 182 -0.96594 +165 SER 180 THR 183 -0.39049 +166 ALA 181 THR 183 -1.00527 +167 ALA 181 ALA 184 -0.48246 +168 LEU 182 ALA 184 -1.17829 +169 LEU 182 LEU 185 -0.51087 +170 THR 183 LEU 185 -1.12889 +171 THR 183 GLU 186 -0.41351 +172 ALA 184 GLU 186 -1.02790 +173 ALA 184 THR 187 -0.48310 +174 LEU 185 THR 187 -1.18327 +175 LEU 185 ALA 188 -0.49683 +176 GLU 186 ALA 188 -1.06966 +177 GLU 186 LEU 189 -0.36780 +178 THR 187 LEU 189 -1.12518 +179 ALA 188 LYS 190 -0.78752 +180 ASP 193 ALA 195 -1.06354 +181 ASP 193 ALA 196 -0.41176 +182 LYS 194 ALA 196 -1.15229 +183 LYS 194 ILE 197 -0.57617 +184 ALA 195 ILE 197 -1.29661 +185 ALA 195 GLU 198 -0.67666 +186 ALA 196 GLU 198 -1.24758 +187 ALA 196 ALA 199 -0.33688 +188 ILE 197 ALA 199 -0.69258 +189 ILE 197 LYS 200 -0.37272 +190 GLU 198 LYS 200 -1.11927 +191 GLU 198 MET 201 -0.45496 +192 ALA 199 MET 201 -1.09240 +193 ALA 199 GLN 202 -0.57304 +194 LYS 200 GLN 202 -2.01699 +195 LYS 200 GLU 203 -0.57495 +196 MET 201 GLU 203 -0.98395 +197 MET 201 LEU 204 -0.43923 +198 GLN 202 LEU 204 -1.27139 +199 GLN 202 ALA 205 -0.59037 +200 GLU 203 ALA 205 -1.17509 +201 GLU 203 GLN 206 -0.37060 +202 LEU 204 GLN 206 -0.92850 +203 LEU 204 VAL 207 -0.42233 +204 ALA 205 VAL 207 -0.75376 +205 SER 208 LYS 210 -0.86512 +206 SER 208 LEU 211 -0.34744 +207 GLN 209 LEU 211 -0.77714 +208 GLN 209 MET 212 -0.36149 +209 LYS 210 MET 212 -1.29236 +210 LYS 210 GLU 213 -0.48447 +211 LEU 211 GLU 213 -1.17932 +212 LEU 211 ILE 214 -0.59893 +213 MET 212 ILE 214 -1.13808 +214 MET 212 ALA 215 -0.52594 +215 GLU 213 ALA 215 -0.95955 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60225 + 2 VAL 7 ASN 28 -0.67114 + 3 PRO 9 LYS 27 -0.43460 + 4 LEU 10 ALA 26 -0.47309 + 5 SER 11 ILE 25 -0.79428 + 6 SER 11 GLN 55 -0.94601 + 7 LEU 12 THR 23 -0.48828 + 8 LEU 12 LEU 54 -0.53675 + 9 GLY 13 VAL 53 -0.43531 + 10 ILE 14 MET 21 -0.33513 + 11 GLU 15 VAL 20 -1.03951 + 12 THR 16 GLY 18 -1.75481 + 13 VAL 20 ARG 60 -0.70794 + 14 ALA 26 ASN 28 -0.50071 + 15 PRO 32 ILE 91 -0.44876 + 16 THR 33 ASP 90 -0.49238 + 17 LYS 34 PHE 89 -0.44894 + 18 HIS 35 THR 88 -0.49734 + 19 SER 36 VAL 87 -0.48656 + 20 PHE 39 ARG 219 -0.89499 + 21 THR 41 ARG 80 -0.33485 + 22 GLU 43 ASN 45 -0.67406 + 23 GLU 43 PRO 79 -0.48290 + 24 ASP 44 ALA 78 -0.30652 + 25 SER 47 GLY 74 -0.34835 + 26 ALA 48 LEU 72 -0.36083 + 27 VAL 49 ASN 71 -0.31071 + 28 VAL 49 THR 223 -0.70961 + 29 SER 50 PHE 70 -0.75732 + 30 ILE 51 GLN 69 -0.76983 + 31 HIS 52 GLY 68 -0.70785 + 32 VAL 53 SER 66 -1.12710 + 33 LEU 54 LYS 65 -0.59720 + 34 ARG 60 ALA 62 -0.99503 + 35 ALA 61 ASP 63 -0.87896 + 36 PRO 79 GLY 81 -0.50780 + 37 ILE 85 ALA 101 -0.74937 + 38 PHE 89 HIS 98 -0.44561 + 39 ASP 90 LEU 97 -0.71936 + 40 ILE 91 GLY 95 -0.44348 + 41 ASP 92 ASP 94 -0.92133 + 42 ILE 96 ILE 114 -0.35085 + 43 LEU 97 THR 113 -0.50537 + 44 HIS 98 ILE 112 -0.54929 + 45 VAL 99 LYS 111 -0.43566 + 46 SER 100 GLU 109 -0.48425 + 47 ALA 101 LYS 108 -0.45022 + 48 LYS 102 GLY 107 -0.79909 + 49 ASP 103 ASN 105 -0.70706 + 50 LYS 115 SER 117 -0.96031 + 51 LEU 120 GLU 124 -0.39278 + 52 ASN 121 ASP 123 -1.11733 + 53 ASN 121 GLU 124 -0.50919 + 54 GLU 122 GLU 124 -1.15171 + 55 GLU 122 ILE 125 -0.44688 + 56 ASP 123 ILE 125 -1.09684 + 57 ASP 123 GLN 126 -0.44584 + 58 GLU 124 GLN 126 -1.57383 + 59 GLU 124 LYS 127 -0.55385 + 60 ILE 125 LYS 127 -1.20996 + 61 ILE 125 MET 128 -0.39180 + 62 GLN 126 MET 128 -1.10654 + 63 GLN 126 VAL 129 -0.61329 + 64 LYS 127 VAL 129 -1.57534 + 65 LYS 127 ARG 130 -0.62317 + 66 MET 128 ARG 130 -0.95555 + 67 MET 128 ASP 131 -0.46700 + 68 VAL 129 ASP 131 -0.91085 + 69 ARG 130 ALA 132 -0.59629 + 70 ARG 130 GLU 133 -0.33706 + 71 ASP 131 GLU 133 -1.47432 + 72 ASP 131 ALA 134 -0.47247 + 73 ALA 132 ALA 134 -0.95729 + 74 ALA 132 ASN 135 -0.50356 + 75 GLU 133 ASN 135 -1.05424 + 76 ASN 135 GLU 137 -1.41413 + 77 ASN 135 ALA 138 -0.49953 + 78 ALA 136 ALA 138 -1.07762 + 79 ALA 136 ASP 139 -0.54185 + 80 GLU 137 ASP 139 -1.57965 + 81 GLU 137 ARG 140 -0.59779 + 82 ALA 138 ARG 140 -1.33934 + 83 ALA 138 LYS 141 -0.58667 + 84 ASP 139 LYS 141 -1.22526 + 85 ASP 139 PHE 142 -0.44294 + 86 ARG 140 PHE 142 -0.73331 + 87 ARG 140 GLU 143 -0.44343 + 88 LYS 141 GLU 143 -1.45410 + 89 LYS 141 GLU 144 -0.39897 + 90 PHE 142 GLU 144 -0.82311 + 91 PHE 142 LEU 145 -0.37188 + 92 GLU 143 LEU 145 -1.17978 + 93 GLU 143 VAL 146 -0.39685 + 94 GLU 144 VAL 146 -0.89646 + 95 GLU 144 GLN 147 -0.37930 + 96 LEU 145 GLN 147 -1.04361 + 97 LEU 145 THR 148 -0.41049 + 98 VAL 146 THR 148 -0.74974 + 99 VAL 146 ARG 149 -0.47471 +100 GLN 147 ARG 149 -1.25488 +101 GLN 147 ASN 150 -0.46279 +102 THR 148 ASN 150 -0.84343 +103 ARG 149 GLN 151 -0.99156 +104 ARG 149 GLY 152 -0.40881 +105 ASN 150 GLY 152 -1.01069 +106 ASN 150 ASP 153 -0.38186 +107 GLN 151 ASP 153 -1.31953 +108 GLN 151 HIS 154 -0.65626 +109 GLY 152 HIS 154 -2.10987 +110 GLY 152 LEU 155 -0.81233 +111 ASP 153 LEU 155 -1.20284 +112 ASP 153 LEU 156 -0.50592 +113 HIS 154 LEU 156 -0.99065 +114 HIS 154 HIS 157 -0.47222 +115 LEU 155 HIS 157 -0.88404 +116 LEU 155 SER 158 -0.50348 +117 LEU 156 SER 158 -0.99104 +118 LEU 156 THR 159 -0.52627 +119 HIS 157 THR 159 -1.03904 +120 SER 158 ARG 160 -0.69304 +121 SER 158 LYS 161 -0.43233 +122 THR 159 LYS 161 -1.16381 +123 ARG 160 GLN 162 -0.54162 +124 LYS 161 VAL 163 -1.08502 +125 LYS 161 GLU 164 -0.36367 +126 GLN 162 GLU 164 -0.97208 +127 GLN 162 GLU 165 -0.35310 +128 VAL 163 GLU 165 -1.15679 +129 VAL 163 ALA 166 -0.45889 +130 GLU 164 ALA 166 -1.15084 +131 ALA 166 ASP 168 -1.04214 +132 ALA 166 LYS 169 -0.44076 +133 GLY 167 LYS 169 -0.68917 +134 PRO 171 ASP 173 -1.19321 +135 PRO 171 ASP 174 -0.60859 +136 ALA 172 ASP 174 -1.29846 +137 ALA 172 LYS 175 -0.45616 +138 ASP 173 LYS 175 -0.87307 +139 ASP 174 THR 176 -0.75198 +140 LYS 175 ALA 177 -0.78403 +141 LYS 175 ILE 178 -0.36260 +142 THR 176 ILE 178 -0.90034 +143 THR 176 GLU 179 -0.37645 +144 ALA 177 GLU 179 -1.00102 +145 ALA 177 SER 180 -0.56519 +146 ILE 178 SER 180 -1.38997 +147 ILE 178 ALA 181 -0.63665 +148 GLU 179 ALA 181 -1.08105 +149 GLU 179 LEU 182 -0.42113 +150 SER 180 LEU 182 -0.96594 +151 SER 180 THR 183 -0.39049 +152 ALA 181 THR 183 -1.00527 +153 ALA 181 ALA 184 -0.48246 +154 LEU 182 ALA 184 -1.17829 +155 LEU 182 LEU 185 -0.51087 +156 THR 183 LEU 185 -1.12889 +157 THR 183 GLU 186 -0.41351 +158 ALA 184 GLU 186 -1.02790 +159 ALA 184 THR 187 -0.48310 +160 LEU 185 THR 187 -1.18327 +161 LEU 185 ALA 188 -0.49683 +162 GLU 186 ALA 188 -1.06966 +163 GLU 186 LEU 189 -0.36780 +164 THR 187 LEU 189 -1.12518 +165 ALA 188 LYS 190 -0.78752 +166 ASP 193 ALA 195 -1.06354 +167 ASP 193 ALA 196 -0.41176 +168 LYS 194 ALA 196 -1.15229 +169 LYS 194 ILE 197 -0.57617 +170 ALA 195 ILE 197 -1.29661 +171 ALA 195 GLU 198 -0.67666 +172 ALA 196 GLU 198 -1.24758 +173 ALA 196 ALA 199 -0.33688 +174 ILE 197 ALA 199 -0.69258 +175 ILE 197 LYS 200 -0.37272 +176 GLU 198 LYS 200 -1.11927 +177 GLU 198 MET 201 -0.45496 +178 ALA 199 MET 201 -1.09240 +179 ALA 199 GLN 202 -0.57304 +180 LYS 200 GLN 202 -2.01699 +181 LYS 200 GLU 203 -0.57495 +182 MET 201 GLU 203 -0.98395 +183 MET 201 LEU 204 -0.43923 +184 GLN 202 LEU 204 -1.27139 +185 GLN 202 ALA 205 -0.59037 +186 GLU 203 ALA 205 -1.17509 +187 GLU 203 GLN 206 -0.37060 +188 LEU 204 GLN 206 -0.92850 +189 LEU 204 VAL 207 -0.42233 +190 ALA 205 VAL 207 -0.75376 +191 SER 208 LYS 210 -0.86512 +192 SER 208 LEU 211 -0.34744 +193 GLN 209 LEU 211 -0.77714 +194 GLN 209 MET 212 -0.36149 +195 LYS 210 MET 212 -1.29236 +196 LYS 210 GLU 213 -0.48447 +197 LEU 211 GLU 213 -1.17932 +198 LEU 211 ILE 214 -0.59893 +199 MET 212 ILE 214 -1.13808 +200 MET 212 ALA 215 -0.52594 +201 GLU 213 ALA 215 -0.95955 +Helix 1 121 132 +Helix 2 135 151 +Helix 3 152 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 95 99 114 110 +antiparallel beta 6 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 152 + helix 153 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.366893160381669 1 + roznica 0.367596807830248 1 + roznica 0.368350330943748 1 + roznica 0.369153056843706 1 + roznica 0.370004123346318 1 + roznica 0.370902499516463 1 + roznica 0.371847007036791 1 + roznica 0.372836341959515 1 + roznica 0.373869096438997 1 + roznica 0.374943780076501 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 ILE 85 ASP 103 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 ASN 105 +182 LYS 102 SER 106 +183 LYS 102 GLY 107 +184 LYS 102 LYS 108 +185 ASP 103 ASN 105 +186 ASP 103 SER 106 +187 LYS 104 SER 106 +188 ASN 105 GLY 107 +189 SER 106 LYS 108 +190 ILE 114 ALA 116 +191 ILE 114 SER 117 +192 LYS 115 SER 117 +193 ALA 116 SER 118 +194 LEU 120 GLU 122 +195 LEU 120 ASP 123 +196 LEU 120 GLU 124 +197 ASN 121 ASP 123 +198 ASN 121 GLU 124 +199 ASN 121 ILE 125 +200 GLU 122 GLU 124 +201 GLU 122 ILE 125 +202 ASP 123 ILE 125 +203 ASP 123 GLN 126 +204 GLU 124 GLN 126 +205 GLU 124 LYS 127 +206 ILE 125 LYS 127 +207 ILE 125 MET 128 +208 GLN 126 MET 128 +209 GLN 126 VAL 129 +210 GLN 126 ARG 130 +211 LYS 127 VAL 129 +212 LYS 127 ARG 130 +213 LYS 127 ASP 131 +214 MET 128 ARG 130 +215 MET 128 ASP 131 +216 VAL 129 ASP 131 +217 VAL 129 ALA 132 +218 ARG 130 ALA 132 +219 ARG 130 GLU 133 +220 ASP 131 GLU 133 +221 ASP 131 ALA 134 +222 ASP 131 ASN 135 +223 ALA 132 ALA 134 +224 ALA 132 ASN 135 +225 GLU 133 ASN 135 +226 ALA 134 ALA 136 +227 ASN 135 GLU 137 +228 ASN 135 ALA 138 +229 ALA 136 ALA 138 +230 ALA 136 ASP 139 +231 ALA 136 ARG 140 +232 GLU 137 ASP 139 +233 GLU 137 ARG 140 +234 GLU 137 LYS 141 +235 ALA 138 ARG 140 +236 ALA 138 LYS 141 +237 ALA 138 PHE 142 +238 ASP 139 LYS 141 +239 ASP 139 PHE 142 +240 ASP 139 GLU 143 +241 ARG 140 PHE 142 +242 ARG 140 GLU 143 +243 LYS 141 GLU 143 +244 LYS 141 GLU 144 +245 PHE 142 GLU 144 +246 PHE 142 LEU 145 +247 GLU 143 LEU 145 +248 GLU 143 VAL 146 +249 GLU 144 VAL 146 +250 GLU 144 GLN 147 +251 LEU 145 GLN 147 +252 LEU 145 THR 148 +253 LEU 145 ARG 149 +254 VAL 146 THR 148 +255 VAL 146 ARG 149 +256 VAL 146 ASN 150 +257 GLN 147 ARG 149 +258 GLN 147 ASN 150 +259 THR 148 ASN 150 +260 THR 148 GLN 151 +261 ARG 149 GLN 151 +262 ARG 149 GLY 152 +263 ASN 150 GLY 152 +264 ASN 150 ASP 153 +265 GLN 151 ASP 153 +266 GLN 151 HIS 154 +267 GLN 151 LEU 155 +268 GLY 152 HIS 154 +269 GLY 152 LEU 155 +270 GLY 152 LEU 156 +271 ASP 153 LEU 155 +272 ASP 153 LEU 156 +273 ASP 153 HIS 157 +274 HIS 154 LEU 156 +275 HIS 154 HIS 157 +276 HIS 154 SER 158 +277 LEU 155 HIS 157 +278 LEU 155 SER 158 +279 LEU 155 THR 159 +280 LEU 156 SER 158 +281 LEU 156 THR 159 +282 HIS 157 THR 159 +283 HIS 157 ARG 160 +284 SER 158 ARG 160 +285 SER 158 LYS 161 +286 THR 159 LYS 161 +287 THR 159 GLN 162 +288 ARG 160 GLN 162 +289 ARG 160 VAL 163 +290 LYS 161 VAL 163 +291 LYS 161 GLU 164 +292 GLN 162 GLU 164 +293 GLN 162 GLU 165 +294 VAL 163 GLU 165 +295 VAL 163 ALA 166 +296 GLU 164 ALA 166 +297 GLU 165 GLY 167 +298 ALA 166 ASP 168 +299 ALA 166 LYS 169 +300 GLY 167 LYS 169 +301 ASP 168 LEU 170 +302 LEU 170 ALA 172 +303 LEU 170 ASP 173 +304 LEU 170 ASP 174 +305 PRO 171 ASP 173 +306 PRO 171 ASP 174 +307 PRO 171 LYS 175 +308 ALA 172 ASP 174 +309 ALA 172 LYS 175 +310 ASP 173 LYS 175 +311 ASP 173 THR 176 +312 ASP 174 THR 176 +313 ASP 174 ALA 177 +314 LYS 175 ALA 177 +315 LYS 175 ILE 178 +316 THR 176 ILE 178 +317 THR 176 GLU 179 +318 ALA 177 GLU 179 +319 ALA 177 SER 180 +320 ALA 177 ALA 181 +321 ILE 178 SER 180 +322 ILE 178 ALA 181 +323 ILE 178 LEU 182 +324 GLU 179 ALA 181 +325 GLU 179 LEU 182 +326 SER 180 LEU 182 +327 SER 180 THR 183 +328 ALA 181 THR 183 +329 ALA 181 ALA 184 +330 ALA 181 LEU 185 +331 LEU 182 ALA 184 +332 LEU 182 LEU 185 +333 THR 183 LEU 185 +334 THR 183 GLU 186 +335 ALA 184 GLU 186 +336 ALA 184 THR 187 +337 ALA 184 ALA 188 +338 LEU 185 THR 187 +339 LEU 185 ALA 188 +340 GLU 186 ALA 188 +341 GLU 186 LEU 189 +342 THR 187 LEU 189 +343 THR 187 LYS 190 +344 ALA 188 LYS 190 +345 LEU 189 GLY 191 +346 GLY 191 ASP 193 +347 GLU 192 LYS 194 +348 ASP 193 ALA 195 +349 ASP 193 ALA 196 +350 LYS 194 ALA 196 +351 LYS 194 ILE 197 +352 LYS 194 GLU 198 +353 ALA 195 ILE 197 +354 ALA 195 GLU 198 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.038702778990 + VDW energy between peptide-group centers: -390.971748298954 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61267 + 2 VAL 7 ASN 28 -0.66395 + 3 VAL 7 THR 29 -0.65568 + 4 THR 8 LYS 27 -0.34802 + 5 PRO 9 LYS 27 -0.42607 + 6 LEU 10 ALA 26 -0.47769 + 7 LEU 10 GLN 55 -0.47104 + 8 SER 11 ILE 25 -0.79698 + 9 SER 11 GLN 55 -0.94672 + 10 LEU 12 THR 23 -0.48801 + 11 LEU 12 LEU 24 -0.41731 + 12 LEU 12 LEU 54 -0.53559 + 13 GLY 13 VAL 53 -0.43631 + 14 ILE 14 MET 21 -0.34630 + 15 GLU 15 GLY 19 -0.66012 + 16 GLU 15 VAL 20 -0.96682 + 17 THR 16 GLY 18 -1.80509 + 18 GLY 19 ARG 60 -0.65032 + 19 VAL 20 LYS 59 -0.47080 + 20 VAL 20 ARG 60 -0.71538 + 21 ALA 26 ASN 28 -0.51655 + 22 PRO 32 ILE 91 -0.43791 + 23 THR 33 ASP 90 -0.49354 + 24 LYS 34 THR 88 -0.31786 + 25 LYS 34 PHE 89 -0.44460 + 26 HIS 35 THR 88 -0.48691 + 27 SER 36 VAL 87 -0.48107 + 28 PHE 39 ARG 219 -0.88773 + 29 THR 41 ARG 80 -0.33339 + 30 GLU 43 ASN 45 -0.63505 + 31 GLU 43 PRO 79 -0.56035 + 32 ASP 44 ALA 78 -0.30550 + 33 SER 47 ASP 73 -0.32719 + 34 SER 47 GLY 74 -0.35791 + 35 ALA 48 LEU 72 -0.36598 + 36 VAL 49 ASN 71 -0.30325 + 37 VAL 49 THR 223 -0.73399 + 38 SER 50 PHE 70 -0.72927 + 39 ILE 51 GLN 69 -0.75560 + 40 HIS 52 GLY 68 -0.70840 + 41 VAL 53 SER 66 -1.12510 + 42 LEU 54 ASN 64 -0.38943 + 43 LEU 54 LYS 65 -0.60014 + 44 ARG 60 ALA 62 -1.00504 + 45 ALA 61 ASP 63 -0.87877 + 46 PRO 79 GLY 81 -0.50096 + 47 ILE 85 ALA 101 -0.72487 + 48 ILE 85 LYS 102 -0.33511 + 49 PHE 89 HIS 98 -0.45171 + 50 ASP 90 LEU 97 -0.70906 + 51 ILE 91 GLY 95 -0.44439 + 52 ILE 91 ILE 96 -0.43083 + 53 ASP 92 ASP 94 -0.93695 + 54 ILE 96 ILE 114 -0.34808 + 55 LEU 97 THR 113 -0.50052 + 56 HIS 98 ILE 112 -0.55490 + 57 VAL 99 LYS 111 -0.43874 + 58 SER 100 GLU 109 -0.47767 + 59 SER 100 GLN 110 -0.42593 + 60 ALA 101 LYS 108 -0.43304 + 61 LYS 102 GLY 107 -0.76148 + 62 LYS 102 LYS 108 -0.33445 + 63 ASP 103 ASN 105 -0.71630 + 64 LYS 115 SER 117 -0.96003 + 65 LEU 120 GLU 124 -0.40622 + 66 ASN 121 ASP 123 -1.16261 + 67 ASN 121 GLU 124 -0.56303 + 68 GLU 122 GLU 124 -1.30132 + 69 GLU 122 ILE 125 -0.45458 + 70 ASP 123 ILE 125 -1.00193 + 71 ASP 123 GLN 126 -0.41944 + 72 GLU 124 GLN 126 -1.51988 + 73 GLU 124 LYS 127 -0.55140 + 74 ILE 125 LYS 127 -1.30599 + 75 ILE 125 MET 128 -0.40828 + 76 GLN 126 MET 128 -1.19300 + 77 GLN 126 VAL 129 -0.65900 + 78 LYS 127 VAL 129 -1.66488 + 79 LYS 127 ARG 130 -0.61640 + 80 MET 128 ARG 130 -0.90968 + 81 MET 128 ASP 131 -0.45998 + 82 VAL 129 ASP 131 -0.95227 + 83 ARG 130 ALA 132 -0.54770 + 84 ARG 130 GLU 133 -0.31244 + 85 ASP 131 GLU 133 -1.45797 + 86 ASP 131 ALA 134 -0.46678 + 87 ALA 132 ALA 134 -0.97020 + 88 ALA 132 ASN 135 -0.54610 + 89 GLU 133 ASN 135 -1.18748 + 90 ASN 135 GLU 137 -1.37154 + 91 ASN 135 ALA 138 -0.49048 + 92 ALA 136 ALA 138 -1.10323 + 93 ALA 136 ASP 139 -0.56291 + 94 GLU 137 ASP 139 -1.74761 + 95 GLU 137 ARG 140 -0.63420 + 96 ALA 138 ARG 140 -1.30606 + 97 ALA 138 LYS 141 -0.58969 + 98 ASP 139 LYS 141 -1.23117 + 99 ASP 139 PHE 142 -0.40427 +100 ARG 140 PHE 142 -0.67033 +101 ARG 140 GLU 143 -0.43134 +102 LYS 141 GLU 143 -1.50332 +103 LYS 141 GLU 144 -0.40762 +104 PHE 142 GLU 144 -0.84707 +105 PHE 142 LEU 145 -0.38820 +106 GLU 143 LEU 145 -1.29850 +107 GLU 143 VAL 146 -0.41007 +108 GLU 144 VAL 146 -0.85833 +109 GLU 144 GLN 147 -0.37327 +110 LEU 145 GLN 147 -1.06851 +111 LEU 145 THR 148 -0.38724 +112 VAL 146 THR 148 -0.71742 +113 VAL 146 ARG 149 -0.46221 +114 GLN 147 ARG 149 -1.29670 +115 GLN 147 ASN 150 -0.46928 +116 THR 148 ASN 150 -0.87831 +117 THR 148 GLN 151 -0.30059 +118 ARG 149 GLN 151 -1.08664 +119 ARG 149 GLY 152 -0.43321 +120 ASN 150 GLY 152 -1.03566 +121 ASN 150 ASP 153 -0.37758 +122 GLN 151 ASP 153 -1.27586 +123 GLN 151 HIS 154 -0.64157 +124 GLY 152 HIS 154 -2.10267 +125 GLY 152 LEU 155 -0.80835 +126 ASP 153 LEU 155 -1.20486 +127 ASP 153 LEU 156 -0.51005 +128 HIS 154 LEU 156 -0.99499 +129 HIS 154 HIS 157 -0.47100 +130 LEU 155 HIS 157 -0.87627 +131 LEU 155 SER 158 -0.50685 +132 LEU 156 SER 158 -1.01807 +133 LEU 156 THR 159 -0.54237 +134 HIS 157 THR 159 -1.04432 +135 SER 158 ARG 160 -0.64126 +136 SER 158 LYS 161 -0.41538 +137 THR 159 LYS 161 -1.18069 +138 ARG 160 GLN 162 -0.56487 +139 LYS 161 VAL 163 -1.11548 +140 LYS 161 GLU 164 -0.35198 +141 GLN 162 GLU 164 -0.90328 +142 GLN 162 GLU 165 -0.32784 +143 VAL 163 GLU 165 -1.14132 +144 VAL 163 ALA 166 -0.46768 +145 GLU 164 ALA 166 -1.28447 +146 ALA 166 ASP 168 -1.03974 +147 ALA 166 LYS 169 -0.43995 +148 GLY 167 LYS 169 -0.68834 +149 PRO 171 ASP 173 -1.19798 +150 PRO 171 ASP 174 -0.61201 +151 ALA 172 ASP 174 -1.30056 +152 ALA 172 LYS 175 -0.45055 +153 ASP 173 LYS 175 -0.85351 +154 ASP 174 THR 176 -0.76565 +155 LYS 175 ALA 177 -0.78492 +156 LYS 175 ILE 178 -0.36343 +157 THR 176 ILE 178 -0.88278 +158 THR 176 GLU 179 -0.37384 +159 ALA 177 GLU 179 -1.00064 +160 ALA 177 SER 180 -0.56450 +161 ILE 178 SER 180 -1.38906 +162 ILE 178 ALA 181 -0.63944 +163 GLU 179 ALA 181 -1.06836 +164 GLU 179 LEU 182 -0.41685 +165 SER 180 LEU 182 -0.96843 +166 SER 180 THR 183 -0.38959 +167 ALA 181 THR 183 -1.00295 +168 ALA 181 ALA 184 -0.47914 +169 LEU 182 ALA 184 -1.17708 +170 LEU 182 LEU 185 -0.51149 +171 THR 183 LEU 185 -1.13443 +172 THR 183 GLU 186 -0.41855 +173 ALA 184 GLU 186 -1.03682 +174 ALA 184 THR 187 -0.48638 +175 LEU 185 THR 187 -1.18341 +176 LEU 185 ALA 188 -0.49559 +177 GLU 186 ALA 188 -1.05643 +178 GLU 186 LEU 189 -0.36904 +179 THR 187 LEU 189 -1.13629 +180 ALA 188 LYS 190 -0.79220 +181 ASP 193 ALA 195 -1.05957 +182 ASP 193 ALA 196 -0.41064 +183 LYS 194 ALA 196 -1.13256 +184 LYS 194 ILE 197 -0.58033 +185 ALA 195 ILE 197 -1.30264 +186 ALA 195 GLU 198 -0.69006 +187 ALA 196 GLU 198 -1.26000 +188 ALA 196 ALA 199 -0.33317 +189 ILE 197 ALA 199 -0.67174 +190 ILE 197 LYS 200 -0.36127 +191 GLU 198 LYS 200 -1.08788 +192 GLU 198 MET 201 -0.44210 +193 ALA 199 MET 201 -1.07480 +194 ALA 199 GLN 202 -0.58143 +195 LYS 200 GLN 202 -2.05843 +196 LYS 200 GLU 203 -0.59315 +197 MET 201 GLU 203 -0.99864 +198 MET 201 LEU 204 -0.44367 +199 GLN 202 LEU 204 -1.24868 +200 GLN 202 ALA 205 -0.59016 +201 GLU 203 ALA 205 -1.18427 +202 GLU 203 GLN 206 -0.36864 +203 LEU 204 GLN 206 -0.93046 +204 LEU 204 VAL 207 -0.42547 +205 ALA 205 VAL 207 -0.74962 +206 SER 208 LYS 210 -0.86250 +207 SER 208 LEU 211 -0.33978 +208 GLN 209 LEU 211 -0.76021 +209 GLN 209 MET 212 -0.35765 +210 LYS 210 MET 212 -1.31566 +211 LYS 210 GLU 213 -0.48755 +212 LEU 211 GLU 213 -1.18331 +213 LEU 211 ILE 214 -0.60932 +214 MET 212 ILE 214 -1.16421 +215 MET 212 ALA 215 -0.52775 +216 GLU 213 ALA 215 -0.94227 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61267 + 2 VAL 7 ASN 28 -0.66395 + 3 PRO 9 LYS 27 -0.42607 + 4 LEU 10 ALA 26 -0.47769 + 5 SER 11 ILE 25 -0.79698 + 6 SER 11 GLN 55 -0.94672 + 7 LEU 12 THR 23 -0.48801 + 8 LEU 12 LEU 54 -0.53559 + 9 GLY 13 VAL 53 -0.43631 + 10 ILE 14 MET 21 -0.34630 + 11 GLU 15 VAL 20 -0.96682 + 12 THR 16 GLY 18 -1.80509 + 13 VAL 20 ARG 60 -0.71538 + 14 ALA 26 ASN 28 -0.51655 + 15 PRO 32 ILE 91 -0.43791 + 16 THR 33 ASP 90 -0.49354 + 17 LYS 34 PHE 89 -0.44460 + 18 HIS 35 THR 88 -0.48691 + 19 SER 36 VAL 87 -0.48107 + 20 PHE 39 ARG 219 -0.88773 + 21 THR 41 ARG 80 -0.33339 + 22 GLU 43 ASN 45 -0.63505 + 23 GLU 43 PRO 79 -0.56035 + 24 ASP 44 ALA 78 -0.30550 + 25 SER 47 GLY 74 -0.35791 + 26 ALA 48 LEU 72 -0.36598 + 27 VAL 49 ASN 71 -0.30325 + 28 VAL 49 THR 223 -0.73399 + 29 SER 50 PHE 70 -0.72927 + 30 ILE 51 GLN 69 -0.75560 + 31 HIS 52 GLY 68 -0.70840 + 32 VAL 53 SER 66 -1.12510 + 33 LEU 54 LYS 65 -0.60014 + 34 ARG 60 ALA 62 -1.00504 + 35 ALA 61 ASP 63 -0.87877 + 36 PRO 79 GLY 81 -0.50096 + 37 ILE 85 ALA 101 -0.72487 + 38 PHE 89 HIS 98 -0.45171 + 39 ASP 90 LEU 97 -0.70906 + 40 ILE 91 GLY 95 -0.44439 + 41 ASP 92 ASP 94 -0.93695 + 42 ILE 96 ILE 114 -0.34808 + 43 LEU 97 THR 113 -0.50052 + 44 HIS 98 ILE 112 -0.55490 + 45 VAL 99 LYS 111 -0.43874 + 46 SER 100 GLU 109 -0.47767 + 47 ALA 101 LYS 108 -0.43304 + 48 LYS 102 GLY 107 -0.76148 + 49 ASP 103 ASN 105 -0.71630 + 50 LYS 115 SER 117 -0.96003 + 51 LEU 120 GLU 124 -0.40622 + 52 ASN 121 ASP 123 -1.16261 + 53 ASN 121 GLU 124 -0.56303 + 54 GLU 122 GLU 124 -1.30132 + 55 GLU 122 ILE 125 -0.45458 + 56 ASP 123 ILE 125 -1.00193 + 57 ASP 123 GLN 126 -0.41944 + 58 GLU 124 GLN 126 -1.51988 + 59 GLU 124 LYS 127 -0.55140 + 60 ILE 125 LYS 127 -1.30599 + 61 ILE 125 MET 128 -0.40828 + 62 GLN 126 MET 128 -1.19300 + 63 GLN 126 VAL 129 -0.65900 + 64 LYS 127 VAL 129 -1.66488 + 65 LYS 127 ARG 130 -0.61640 + 66 MET 128 ARG 130 -0.90968 + 67 MET 128 ASP 131 -0.45998 + 68 VAL 129 ASP 131 -0.95227 + 69 ARG 130 ALA 132 -0.54770 + 70 ARG 130 GLU 133 -0.31244 + 71 ASP 131 GLU 133 -1.45797 + 72 ASP 131 ALA 134 -0.46678 + 73 ALA 132 ALA 134 -0.97020 + 74 ALA 132 ASN 135 -0.54610 + 75 GLU 133 ASN 135 -1.18748 + 76 ASN 135 GLU 137 -1.37154 + 77 ASN 135 ALA 138 -0.49048 + 78 ALA 136 ALA 138 -1.10323 + 79 ALA 136 ASP 139 -0.56291 + 80 GLU 137 ASP 139 -1.74761 + 81 GLU 137 ARG 140 -0.63420 + 82 ALA 138 ARG 140 -1.30606 + 83 ALA 138 LYS 141 -0.58969 + 84 ASP 139 LYS 141 -1.23117 + 85 ASP 139 PHE 142 -0.40427 + 86 ARG 140 PHE 142 -0.67033 + 87 ARG 140 GLU 143 -0.43134 + 88 LYS 141 GLU 143 -1.50332 + 89 LYS 141 GLU 144 -0.40762 + 90 PHE 142 GLU 144 -0.84707 + 91 PHE 142 LEU 145 -0.38820 + 92 GLU 143 LEU 145 -1.29850 + 93 GLU 143 VAL 146 -0.41007 + 94 GLU 144 VAL 146 -0.85833 + 95 GLU 144 GLN 147 -0.37327 + 96 LEU 145 GLN 147 -1.06851 + 97 LEU 145 THR 148 -0.38724 + 98 VAL 146 THR 148 -0.71742 + 99 VAL 146 ARG 149 -0.46221 +100 GLN 147 ARG 149 -1.29670 +101 GLN 147 ASN 150 -0.46928 +102 THR 148 ASN 150 -0.87831 +103 THR 148 GLN 151 -0.30059 +104 ARG 149 GLN 151 -1.08664 +105 ARG 149 GLY 152 -0.43321 +106 ASN 150 GLY 152 -1.03566 +107 ASN 150 ASP 153 -0.37758 +108 GLN 151 ASP 153 -1.27586 +109 GLN 151 HIS 154 -0.64157 +110 GLY 152 HIS 154 -2.10267 +111 GLY 152 LEU 155 -0.80835 +112 ASP 153 LEU 155 -1.20486 +113 ASP 153 LEU 156 -0.51005 +114 HIS 154 LEU 156 -0.99499 +115 HIS 154 HIS 157 -0.47100 +116 LEU 155 HIS 157 -0.87627 +117 LEU 155 SER 158 -0.50685 +118 LEU 156 SER 158 -1.01807 +119 LEU 156 THR 159 -0.54237 +120 HIS 157 THR 159 -1.04432 +121 SER 158 ARG 160 -0.64126 +122 SER 158 LYS 161 -0.41538 +123 THR 159 LYS 161 -1.18069 +124 ARG 160 GLN 162 -0.56487 +125 LYS 161 VAL 163 -1.11548 +126 LYS 161 GLU 164 -0.35198 +127 GLN 162 GLU 164 -0.90328 +128 GLN 162 GLU 165 -0.32784 +129 VAL 163 GLU 165 -1.14132 +130 VAL 163 ALA 166 -0.46768 +131 GLU 164 ALA 166 -1.28447 +132 ALA 166 ASP 168 -1.03974 +133 ALA 166 LYS 169 -0.43995 +134 GLY 167 LYS 169 -0.68834 +135 PRO 171 ASP 173 -1.19798 +136 PRO 171 ASP 174 -0.61201 +137 ALA 172 ASP 174 -1.30056 +138 ALA 172 LYS 175 -0.45055 +139 ASP 173 LYS 175 -0.85351 +140 ASP 174 THR 176 -0.76565 +141 LYS 175 ALA 177 -0.78492 +142 LYS 175 ILE 178 -0.36343 +143 THR 176 ILE 178 -0.88278 +144 THR 176 GLU 179 -0.37384 +145 ALA 177 GLU 179 -1.00064 +146 ALA 177 SER 180 -0.56450 +147 ILE 178 SER 180 -1.38906 +148 ILE 178 ALA 181 -0.63944 +149 GLU 179 ALA 181 -1.06836 +150 GLU 179 LEU 182 -0.41685 +151 SER 180 LEU 182 -0.96843 +152 SER 180 THR 183 -0.38959 +153 ALA 181 THR 183 -1.00295 +154 ALA 181 ALA 184 -0.47914 +155 LEU 182 ALA 184 -1.17708 +156 LEU 182 LEU 185 -0.51149 +157 THR 183 LEU 185 -1.13443 +158 THR 183 GLU 186 -0.41855 +159 ALA 184 GLU 186 -1.03682 +160 ALA 184 THR 187 -0.48638 +161 LEU 185 THR 187 -1.18341 +162 LEU 185 ALA 188 -0.49559 +163 GLU 186 ALA 188 -1.05643 +164 GLU 186 LEU 189 -0.36904 +165 THR 187 LEU 189 -1.13629 +166 ALA 188 LYS 190 -0.79220 +167 ASP 193 ALA 195 -1.05957 +168 ASP 193 ALA 196 -0.41064 +169 LYS 194 ALA 196 -1.13256 +170 LYS 194 ILE 197 -0.58033 +171 ALA 195 ILE 197 -1.30264 +172 ALA 195 GLU 198 -0.69006 +173 ALA 196 GLU 198 -1.26000 +174 ALA 196 ALA 199 -0.33317 +175 ILE 197 ALA 199 -0.67174 +176 ILE 197 LYS 200 -0.36127 +177 GLU 198 LYS 200 -1.08788 +178 GLU 198 MET 201 -0.44210 +179 ALA 199 MET 201 -1.07480 +180 ALA 199 GLN 202 -0.58143 +181 LYS 200 GLN 202 -2.05843 +182 LYS 200 GLU 203 -0.59315 +183 MET 201 GLU 203 -0.99864 +184 MET 201 LEU 204 -0.44367 +185 GLN 202 LEU 204 -1.24868 +186 GLN 202 ALA 205 -0.59016 +187 GLU 203 ALA 205 -1.18427 +188 GLU 203 GLN 206 -0.36864 +189 LEU 204 GLN 206 -0.93046 +190 LEU 204 VAL 207 -0.42547 +191 ALA 205 VAL 207 -0.74962 +192 SER 208 LYS 210 -0.86250 +193 SER 208 LEU 211 -0.33978 +194 GLN 209 LEU 211 -0.76021 +195 GLN 209 MET 212 -0.35765 +196 LYS 210 MET 212 -1.31566 +197 LYS 210 GLU 213 -0.48755 +198 LEU 211 GLU 213 -1.18331 +199 LEU 211 ILE 214 -0.60932 +200 MET 212 ILE 214 -1.16421 +201 MET 212 ALA 215 -0.52775 +202 GLU 213 ALA 215 -0.94227 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 47 52 72 67 +antiparallel beta 5 95 99 114 110 +antiparallel beta 6 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 32 37 92 87 + beta 48 53 73 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.376057255919345 1 + roznica 0.377209522679585 1 + roznica 0.378398962079987 1 + roznica 0.379623948073055 1 + roznica 0.380882861497499 1 + roznica 0.382174102707012 1 + roznica 0.383496102033661 1 + roznica 0.384847327989785 1 + roznica 0.386226293139531 1 + roznica 0.387631557554942 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 PRO 32 ASP 92 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 LEU 72 GLY 74 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 ILE 85 ASP 103 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 SER 106 LYS 108 +189 ILE 114 ALA 116 +190 ILE 114 SER 117 +191 LYS 115 SER 117 +192 ALA 116 SER 118 +193 LEU 120 GLU 122 +194 LEU 120 ASP 123 +195 LEU 120 GLU 124 +196 ASN 121 ASP 123 +197 ASN 121 GLU 124 +198 ASN 121 ILE 125 +199 GLU 122 GLU 124 +200 GLU 122 ILE 125 +201 ASP 123 ILE 125 +202 ASP 123 GLN 126 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 ALA 136 ARG 140 +231 GLU 137 ASP 139 +232 GLU 137 ARG 140 +233 GLU 137 LYS 141 +234 ALA 138 ARG 140 +235 ALA 138 LYS 141 +236 ALA 138 PHE 142 +237 ASP 139 LYS 141 +238 ASP 139 PHE 142 +239 ASP 139 GLU 143 +240 ARG 140 PHE 142 +241 ARG 140 GLU 143 +242 LYS 141 GLU 143 +243 LYS 141 GLU 144 +244 PHE 142 GLU 144 +245 PHE 142 LEU 145 +246 GLU 143 LEU 145 +247 GLU 143 VAL 146 +248 GLU 144 VAL 146 +249 GLU 144 GLN 147 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 LEU 145 ARG 149 +253 VAL 146 THR 148 +254 VAL 146 ARG 149 +255 VAL 146 ASN 150 +256 GLN 147 ARG 149 +257 GLN 147 ASN 150 +258 THR 148 ASN 150 +259 THR 148 GLN 151 +260 ARG 149 GLN 151 +261 ARG 149 GLY 152 +262 ASN 150 GLY 152 +263 ASN 150 ASP 153 +264 GLN 151 ASP 153 +265 GLN 151 HIS 154 +266 GLN 151 LEU 155 +267 GLY 152 HIS 154 +268 GLY 152 LEU 155 +269 GLY 152 LEU 156 +270 ASP 153 LEU 155 +271 ASP 153 LEU 156 +272 ASP 153 HIS 157 +273 HIS 154 LEU 156 +274 HIS 154 HIS 157 +275 HIS 154 SER 158 +276 LEU 155 HIS 157 +277 LEU 155 SER 158 +278 LEU 155 THR 159 +279 LEU 156 SER 158 +280 LEU 156 THR 159 +281 HIS 157 THR 159 +282 HIS 157 ARG 160 +283 SER 158 ARG 160 +284 SER 158 LYS 161 +285 SER 158 GLN 162 +286 THR 159 LYS 161 +287 THR 159 GLN 162 +288 ARG 160 GLN 162 +289 ARG 160 VAL 163 +290 LYS 161 VAL 163 +291 LYS 161 GLU 164 +292 GLN 162 GLU 164 +293 GLN 162 GLU 165 +294 VAL 163 GLU 165 +295 VAL 163 ALA 166 +296 GLU 164 ALA 166 +297 GLU 165 GLY 167 +298 ALA 166 ASP 168 +299 ALA 166 LYS 169 +300 GLY 167 LYS 169 +301 ASP 168 LEU 170 +302 LEU 170 ALA 172 +303 LEU 170 ASP 173 +304 LEU 170 ASP 174 +305 PRO 171 ASP 173 +306 PRO 171 ASP 174 +307 PRO 171 LYS 175 +308 ALA 172 ASP 174 +309 ALA 172 LYS 175 +310 ASP 173 LYS 175 +311 ASP 173 THR 176 +312 ASP 174 THR 176 +313 ASP 174 ALA 177 +314 LYS 175 ALA 177 +315 LYS 175 ILE 178 +316 THR 176 ILE 178 +317 THR 176 GLU 179 +318 ALA 177 GLU 179 +319 ALA 177 SER 180 +320 ALA 177 ALA 181 +321 ILE 178 SER 180 +322 ILE 178 ALA 181 +323 ILE 178 LEU 182 +324 GLU 179 ALA 181 +325 GLU 179 LEU 182 +326 SER 180 LEU 182 +327 SER 180 THR 183 +328 ALA 181 THR 183 +329 ALA 181 ALA 184 +330 ALA 181 LEU 185 +331 LEU 182 ALA 184 +332 LEU 182 LEU 185 +333 THR 183 LEU 185 +334 THR 183 GLU 186 +335 ALA 184 GLU 186 +336 ALA 184 THR 187 +337 ALA 184 ALA 188 +338 LEU 185 THR 187 +339 LEU 185 ALA 188 +340 GLU 186 ALA 188 +341 GLU 186 LEU 189 +342 THR 187 LEU 189 +343 THR 187 LYS 190 +344 ALA 188 LYS 190 +345 LEU 189 GLY 191 +346 GLY 191 ASP 193 +347 GLU 192 LYS 194 +348 ASP 193 ALA 195 +349 ASP 193 ALA 196 +350 LYS 194 ALA 196 +351 LYS 194 ILE 197 +352 LYS 194 GLU 198 +353 ALA 195 ILE 197 +354 ALA 195 GLU 198 +355 ALA 195 ALA 199 +356 ALA 196 GLU 198 +357 ALA 196 ALA 199 +358 ILE 197 ALA 199 +359 ILE 197 LYS 200 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 LYS 200 LEU 204 +367 MET 201 GLU 203 +368 MET 201 LEU 204 +369 MET 201 ALA 205 +370 GLN 202 LEU 204 +371 GLN 202 ALA 205 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 ALA 205 SER 208 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.050809385824 + VDW energy between peptide-group centers: -386.563493225314 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61803 + 2 VAL 7 ASN 28 -0.65778 + 3 VAL 7 THR 29 -0.65722 + 4 THR 8 LYS 27 -0.33986 + 5 PRO 9 LYS 27 -0.41858 + 6 LEU 10 ALA 26 -0.48314 + 7 LEU 10 GLN 55 -0.47393 + 8 SER 11 ILE 25 -0.79543 + 9 SER 11 GLN 55 -0.94810 + 10 LEU 12 THR 23 -0.48576 + 11 LEU 12 LEU 24 -0.40465 + 12 LEU 12 LEU 54 -0.53619 + 13 GLY 13 VAL 53 -0.44113 + 14 ILE 14 MET 21 -0.35947 + 15 GLU 15 GLY 19 -0.66348 + 16 GLU 15 VAL 20 -0.90208 + 17 THR 16 GLY 18 -1.84579 + 18 GLY 19 ARG 60 -0.65014 + 19 VAL 20 LYS 59 -0.47965 + 20 VAL 20 ARG 60 -0.71641 + 21 ALA 26 ASN 28 -0.53074 + 22 PRO 32 ILE 91 -0.42563 + 23 THR 33 ASP 90 -0.49378 + 24 LYS 34 THR 88 -0.31834 + 25 LYS 34 PHE 89 -0.43969 + 26 HIS 35 THR 88 -0.47505 + 27 SER 36 VAL 87 -0.47832 + 28 PHE 39 ARG 219 -0.88092 + 29 THR 41 ARG 80 -0.33017 + 30 GLU 43 ASN 45 -0.60043 + 31 GLU 43 PRO 79 -0.65924 + 32 ASP 44 ALA 78 -0.30576 + 33 SER 47 ASP 73 -0.32332 + 34 SER 47 GLY 74 -0.36862 + 35 ALA 48 LEU 72 -0.37350 + 36 VAL 49 THR 223 -0.76061 + 37 SER 50 PHE 70 -0.69917 + 38 ILE 51 GLN 69 -0.74605 + 39 HIS 52 GLY 68 -0.70504 + 40 VAL 53 SER 66 -1.11574 + 41 LEU 54 ASN 64 -0.38478 + 42 LEU 54 LYS 65 -0.60170 + 43 ARG 60 ALA 62 -1.01592 + 44 ALA 61 ASP 63 -0.87670 + 45 ILE 85 ALA 101 -0.70202 + 46 ILE 85 LYS 102 -0.35548 + 47 PHE 89 HIS 98 -0.45457 + 48 ASP 90 LEU 97 -0.70033 + 49 ILE 91 GLY 95 -0.44688 + 50 ILE 91 ILE 96 -0.43422 + 51 ASP 92 ASP 94 -0.95558 + 52 ILE 96 ILE 114 -0.34335 + 53 LEU 97 THR 113 -0.49852 + 54 HIS 98 ILE 112 -0.55655 + 55 VAL 99 LYS 111 -0.44462 + 56 SER 100 GLU 109 -0.47537 + 57 SER 100 GLN 110 -0.42610 + 58 ALA 101 LYS 108 -0.41455 + 59 LYS 102 GLY 107 -0.72671 + 60 LYS 102 LYS 108 -0.33017 + 61 ASP 103 ASN 105 -0.72976 + 62 LYS 115 SER 117 -0.96125 + 63 LEU 120 GLU 124 -0.42245 + 64 ASN 121 ASP 123 -1.20425 + 65 ASN 121 GLU 124 -0.63117 + 66 GLU 122 GLU 124 -1.48780 + 67 GLU 122 ILE 125 -0.46329 + 68 ASP 123 ILE 125 -0.91222 + 69 ASP 123 GLN 126 -0.39064 + 70 GLU 124 GLN 126 -1.43262 + 71 GLU 124 LYS 127 -0.55144 + 72 ILE 125 LYS 127 -1.41302 + 73 ILE 125 MET 128 -0.42423 + 74 GLN 126 MET 128 -1.28464 + 75 GLN 126 VAL 129 -0.70799 + 76 LYS 127 VAL 129 -1.68619 + 77 LYS 127 ARG 130 -0.60252 + 78 MET 128 ARG 130 -0.86803 + 79 MET 128 ASP 131 -0.45554 + 80 VAL 129 ASP 131 -0.99386 + 81 ASP 131 GLU 133 -1.40077 + 82 ASP 131 ALA 134 -0.45534 + 83 ALA 132 ALA 134 -0.97065 + 84 ALA 132 ASN 135 -0.60064 + 85 GLU 133 ASN 135 -1.37806 + 86 ASN 135 GLU 137 -1.29566 + 87 ASN 135 ALA 138 -0.47607 + 88 ALA 136 ALA 138 -1.12521 + 89 ALA 136 ASP 139 -0.58293 + 90 GLU 137 ASP 139 -1.96068 + 91 GLU 137 ARG 140 -0.67820 + 92 ALA 138 ARG 140 -1.27714 + 93 ALA 138 LYS 141 -0.59531 + 94 ASP 139 LYS 141 -1.23677 + 95 ASP 139 PHE 142 -0.36710 + 96 ARG 140 PHE 142 -0.61241 + 97 ARG 140 GLU 143 -0.41575 + 98 LYS 141 GLU 143 -1.52738 + 99 LYS 141 GLU 144 -0.41575 +100 PHE 142 GLU 144 -0.86770 +101 PHE 142 LEU 145 -0.40498 +102 GLU 143 LEU 145 -1.45169 +103 GLU 143 VAL 146 -0.42609 +104 GLU 144 VAL 146 -0.81628 +105 GLU 144 GLN 147 -0.36735 +106 LEU 145 GLN 147 -1.09489 +107 LEU 145 THR 148 -0.36187 +108 VAL 146 THR 148 -0.68464 +109 VAL 146 ARG 149 -0.44539 +110 GLN 147 ARG 149 -1.30519 +111 GLN 147 ASN 150 -0.47336 +112 THR 148 ASN 150 -0.91542 +113 THR 148 GLN 151 -0.30982 +114 ARG 149 GLN 151 -1.21546 +115 ARG 149 GLY 152 -0.46377 +116 ASN 150 GLY 152 -1.05793 +117 ASN 150 ASP 153 -0.37103 +118 GLN 151 ASP 153 -1.23040 +119 GLN 151 HIS 154 -0.62316 +120 GLY 152 HIS 154 -2.10202 +121 GLY 152 LEU 155 -0.80314 +122 ASP 153 LEU 155 -1.20695 +123 ASP 153 LEU 156 -0.51461 +124 HIS 154 LEU 156 -0.99963 +125 HIS 154 HIS 157 -0.47048 +126 LEU 155 HIS 157 -0.87165 +127 LEU 155 SER 158 -0.51071 +128 LEU 156 SER 158 -1.04630 +129 LEU 156 THR 159 -0.56091 +130 HIS 157 THR 159 -1.04594 +131 SER 158 ARG 160 -0.58885 +132 SER 158 LYS 161 -0.39350 +133 THR 159 LYS 161 -1.17926 +134 ARG 160 GLN 162 -0.57907 +135 LYS 161 VAL 163 -1.17576 +136 LYS 161 GLU 164 -0.34111 +137 GLN 162 GLU 164 -0.81285 +138 GLN 162 GLU 165 -0.30045 +139 VAL 163 GLU 165 -1.10615 +140 VAL 163 ALA 166 -0.47196 +141 GLU 164 ALA 166 -1.43817 +142 ALA 166 ASP 168 -1.04151 +143 ALA 166 LYS 169 -0.44382 +144 GLY 167 LYS 169 -0.69237 +145 PRO 171 ASP 173 -1.20592 +146 PRO 171 ASP 174 -0.61610 +147 ALA 172 ASP 174 -1.30629 +148 ALA 172 LYS 175 -0.44579 +149 ASP 173 LYS 175 -0.83764 +150 ASP 174 THR 176 -0.77704 +151 LYS 175 ALA 177 -0.78462 +152 LYS 175 ILE 178 -0.36421 +153 THR 176 ILE 178 -0.87519 +154 THR 176 GLU 179 -0.37284 +155 ALA 177 GLU 179 -0.99921 +156 ALA 177 SER 180 -0.56620 +157 ILE 178 SER 180 -1.40219 +158 ILE 178 ALA 181 -0.64241 +159 GLU 179 ALA 181 -1.05463 +160 GLU 179 LEU 182 -0.41240 +161 SER 180 LEU 182 -0.97138 +162 SER 180 THR 183 -0.38869 +163 ALA 181 THR 183 -1.00593 +164 ALA 181 ALA 184 -0.47605 +165 LEU 182 ALA 184 -1.17533 +166 LEU 182 LEU 185 -0.51171 +167 THR 183 LEU 185 -1.14202 +168 THR 183 GLU 186 -0.42411 +169 ALA 184 GLU 186 -1.05246 +170 ALA 184 THR 187 -0.49071 +171 LEU 185 THR 187 -1.18480 +172 LEU 185 ALA 188 -0.49389 +173 GLU 186 ALA 188 -1.04323 +174 GLU 186 LEU 189 -0.36929 +175 THR 187 LEU 189 -1.14771 +176 ALA 188 LYS 190 -0.79895 +177 ASP 193 ALA 195 -1.05801 +178 ASP 193 ALA 196 -0.40874 +179 LYS 194 ALA 196 -1.10814 +180 LYS 194 ILE 197 -0.58354 +181 ALA 195 ILE 197 -1.31493 +182 ALA 195 GLU 198 -0.70918 +183 ALA 196 GLU 198 -1.27719 +184 ALA 196 ALA 199 -0.33099 +185 ILE 197 ALA 199 -0.65550 +186 ILE 197 LYS 200 -0.34843 +187 GLU 198 LYS 200 -1.04109 +188 GLU 198 MET 201 -0.42714 +189 ALA 199 MET 201 -1.06961 +190 ALA 199 GLN 202 -0.58886 +191 LYS 200 GLN 202 -2.12198 +192 LYS 200 GLU 203 -0.61458 +193 MET 201 GLU 203 -1.01781 +194 MET 201 LEU 204 -0.44787 +195 GLN 202 LEU 204 -1.23098 +196 GLN 202 ALA 205 -0.58894 +197 GLU 203 ALA 205 -1.18630 +198 GLU 203 GLN 206 -0.36781 +199 LEU 204 GLN 206 -0.93750 +200 LEU 204 VAL 207 -0.42840 +201 ALA 205 VAL 207 -0.74473 +202 SER 208 LYS 210 -0.86065 +203 SER 208 LEU 211 -0.33290 +204 GLN 209 LEU 211 -0.74557 +205 GLN 209 MET 212 -0.35334 +206 LYS 210 MET 212 -1.33058 +207 LYS 210 GLU 213 -0.49071 +208 LEU 211 GLU 213 -1.18995 +209 LEU 211 ILE 214 -0.62087 +210 MET 212 ILE 214 -1.18945 +211 MET 212 ALA 215 -0.52909 +212 GLU 213 ALA 215 -0.92237 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61803 + 2 VAL 7 ASN 28 -0.65778 + 3 PRO 9 LYS 27 -0.41858 + 4 LEU 10 ALA 26 -0.48314 + 5 SER 11 ILE 25 -0.79543 + 6 SER 11 GLN 55 -0.94810 + 7 LEU 12 THR 23 -0.48576 + 8 LEU 12 LEU 54 -0.53619 + 9 GLY 13 VAL 53 -0.44113 + 10 ILE 14 MET 21 -0.35947 + 11 GLU 15 VAL 20 -0.90208 + 12 THR 16 GLY 18 -1.84579 + 13 VAL 20 ARG 60 -0.71641 + 14 ALA 26 ASN 28 -0.53074 + 15 PRO 32 ILE 91 -0.42563 + 16 THR 33 ASP 90 -0.49378 + 17 LYS 34 PHE 89 -0.43969 + 18 HIS 35 THR 88 -0.47505 + 19 SER 36 VAL 87 -0.47832 + 20 PHE 39 ARG 219 -0.88092 + 21 THR 41 ARG 80 -0.33017 + 22 GLU 43 ASN 45 -0.60043 + 23 GLU 43 PRO 79 -0.65924 + 24 ASP 44 ALA 78 -0.30576 + 25 SER 47 GLY 74 -0.36862 + 26 ALA 48 LEU 72 -0.37350 + 27 VAL 49 THR 223 -0.76061 + 28 SER 50 PHE 70 -0.69917 + 29 ILE 51 GLN 69 -0.74605 + 30 HIS 52 GLY 68 -0.70504 + 31 VAL 53 SER 66 -1.11574 + 32 LEU 54 LYS 65 -0.60170 + 33 ARG 60 ALA 62 -1.01592 + 34 ALA 61 ASP 63 -0.87670 + 35 ILE 85 ALA 101 -0.70202 + 36 PHE 89 HIS 98 -0.45457 + 37 ASP 90 LEU 97 -0.70033 + 38 ILE 91 GLY 95 -0.44688 + 39 ASP 92 ASP 94 -0.95558 + 40 ILE 96 ILE 114 -0.34335 + 41 LEU 97 THR 113 -0.49852 + 42 HIS 98 ILE 112 -0.55655 + 43 VAL 99 LYS 111 -0.44462 + 44 SER 100 GLU 109 -0.47537 + 45 ALA 101 LYS 108 -0.41455 + 46 LYS 102 GLY 107 -0.72671 + 47 ASP 103 ASN 105 -0.72976 + 48 LYS 115 SER 117 -0.96125 + 49 LEU 120 GLU 124 -0.42245 + 50 ASN 121 ASP 123 -1.20425 + 51 ASN 121 GLU 124 -0.63117 + 52 GLU 122 GLU 124 -1.48780 + 53 GLU 122 ILE 125 -0.46329 + 54 ASP 123 ILE 125 -0.91222 + 55 ASP 123 GLN 126 -0.39064 + 56 GLU 124 GLN 126 -1.43262 + 57 GLU 124 LYS 127 -0.55144 + 58 ILE 125 LYS 127 -1.41302 + 59 ILE 125 MET 128 -0.42423 + 60 GLN 126 MET 128 -1.28464 + 61 GLN 126 VAL 129 -0.70799 + 62 LYS 127 VAL 129 -1.68619 + 63 LYS 127 ARG 130 -0.60252 + 64 MET 128 ARG 130 -0.86803 + 65 MET 128 ASP 131 -0.45554 + 66 VAL 129 ASP 131 -0.99386 + 67 ASP 131 GLU 133 -1.40077 + 68 ASP 131 ALA 134 -0.45534 + 69 ALA 132 ALA 134 -0.97065 + 70 ALA 132 ASN 135 -0.60064 + 71 GLU 133 ASN 135 -1.37806 + 72 ASN 135 GLU 137 -1.29566 + 73 ASN 135 ALA 138 -0.47607 + 74 ALA 136 ALA 138 -1.12521 + 75 ALA 136 ASP 139 -0.58293 + 76 GLU 137 ASP 139 -1.96068 + 77 GLU 137 ARG 140 -0.67820 + 78 ALA 138 ARG 140 -1.27714 + 79 ALA 138 LYS 141 -0.59531 + 80 ASP 139 LYS 141 -1.23677 + 81 ASP 139 PHE 142 -0.36710 + 82 ARG 140 PHE 142 -0.61241 + 83 ARG 140 GLU 143 -0.41575 + 84 LYS 141 GLU 143 -1.52738 + 85 LYS 141 GLU 144 -0.41575 + 86 PHE 142 GLU 144 -0.86770 + 87 PHE 142 LEU 145 -0.40498 + 88 GLU 143 LEU 145 -1.45169 + 89 GLU 143 VAL 146 -0.42609 + 90 GLU 144 VAL 146 -0.81628 + 91 GLU 144 GLN 147 -0.36735 + 92 LEU 145 GLN 147 -1.09489 + 93 LEU 145 THR 148 -0.36187 + 94 VAL 146 THR 148 -0.68464 + 95 VAL 146 ARG 149 -0.44539 + 96 GLN 147 ARG 149 -1.30519 + 97 GLN 147 ASN 150 -0.47336 + 98 THR 148 ASN 150 -0.91542 + 99 THR 148 GLN 151 -0.30982 +100 ARG 149 GLN 151 -1.21546 +101 ARG 149 GLY 152 -0.46377 +102 ASN 150 GLY 152 -1.05793 +103 ASN 150 ASP 153 -0.37103 +104 GLN 151 ASP 153 -1.23040 +105 GLN 151 HIS 154 -0.62316 +106 GLY 152 HIS 154 -2.10202 +107 GLY 152 LEU 155 -0.80314 +108 ASP 153 LEU 155 -1.20695 +109 ASP 153 LEU 156 -0.51461 +110 HIS 154 LEU 156 -0.99963 +111 HIS 154 HIS 157 -0.47048 +112 LEU 155 HIS 157 -0.87165 +113 LEU 155 SER 158 -0.51071 +114 LEU 156 SER 158 -1.04630 +115 LEU 156 THR 159 -0.56091 +116 HIS 157 THR 159 -1.04594 +117 SER 158 ARG 160 -0.58885 +118 SER 158 LYS 161 -0.39350 +119 THR 159 LYS 161 -1.17926 +120 ARG 160 GLN 162 -0.57907 +121 LYS 161 VAL 163 -1.17576 +122 LYS 161 GLU 164 -0.34111 +123 GLN 162 GLU 164 -0.81285 +124 GLN 162 GLU 165 -0.30045 +125 VAL 163 GLU 165 -1.10615 +126 VAL 163 ALA 166 -0.47196 +127 GLU 164 ALA 166 -1.43817 +128 ALA 166 ASP 168 -1.04151 +129 ALA 166 LYS 169 -0.44382 +130 GLY 167 LYS 169 -0.69237 +131 PRO 171 ASP 173 -1.20592 +132 PRO 171 ASP 174 -0.61610 +133 ALA 172 ASP 174 -1.30629 +134 ALA 172 LYS 175 -0.44579 +135 ASP 173 LYS 175 -0.83764 +136 ASP 174 THR 176 -0.77704 +137 LYS 175 ALA 177 -0.78462 +138 LYS 175 ILE 178 -0.36421 +139 THR 176 ILE 178 -0.87519 +140 THR 176 GLU 179 -0.37284 +141 ALA 177 GLU 179 -0.99921 +142 ALA 177 SER 180 -0.56620 +143 ILE 178 SER 180 -1.40219 +144 ILE 178 ALA 181 -0.64241 +145 GLU 179 ALA 181 -1.05463 +146 GLU 179 LEU 182 -0.41240 +147 SER 180 LEU 182 -0.97138 +148 SER 180 THR 183 -0.38869 +149 ALA 181 THR 183 -1.00593 +150 ALA 181 ALA 184 -0.47605 +151 LEU 182 ALA 184 -1.17533 +152 LEU 182 LEU 185 -0.51171 +153 THR 183 LEU 185 -1.14202 +154 THR 183 GLU 186 -0.42411 +155 ALA 184 GLU 186 -1.05246 +156 ALA 184 THR 187 -0.49071 +157 LEU 185 THR 187 -1.18480 +158 LEU 185 ALA 188 -0.49389 +159 GLU 186 ALA 188 -1.04323 +160 GLU 186 LEU 189 -0.36929 +161 THR 187 LEU 189 -1.14771 +162 ALA 188 LYS 190 -0.79895 +163 ASP 193 ALA 195 -1.05801 +164 ASP 193 ALA 196 -0.40874 +165 LYS 194 ALA 196 -1.10814 +166 LYS 194 ILE 197 -0.58354 +167 ALA 195 ILE 197 -1.31493 +168 ALA 195 GLU 198 -0.70918 +169 ALA 196 GLU 198 -1.27719 +170 ALA 196 ALA 199 -0.33099 +171 ILE 197 ALA 199 -0.65550 +172 ILE 197 LYS 200 -0.34843 +173 GLU 198 LYS 200 -1.04109 +174 GLU 198 MET 201 -0.42714 +175 ALA 199 MET 201 -1.06961 +176 ALA 199 GLN 202 -0.58886 +177 LYS 200 GLN 202 -2.12198 +178 LYS 200 GLU 203 -0.61458 +179 MET 201 GLU 203 -1.01781 +180 MET 201 LEU 204 -0.44787 +181 GLN 202 LEU 204 -1.23098 +182 GLN 202 ALA 205 -0.58894 +183 GLU 203 ALA 205 -1.18630 +184 GLU 203 GLN 206 -0.36781 +185 LEU 204 GLN 206 -0.93750 +186 LEU 204 VAL 207 -0.42840 +187 ALA 205 VAL 207 -0.74473 +188 SER 208 LYS 210 -0.86065 +189 SER 208 LEU 211 -0.33290 +190 GLN 209 LEU 211 -0.74557 +191 GLN 209 MET 212 -0.35334 +192 LYS 210 MET 212 -1.33058 +193 LYS 210 GLU 213 -0.49071 +194 LEU 211 GLU 213 -1.18995 +195 LEU 211 ILE 214 -0.62087 +196 MET 212 ILE 214 -1.18945 +197 MET 212 ALA 215 -0.52909 +198 GLU 213 ALA 215 -0.92237 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 31 36 91 86 +antiparallel beta 4 49 52 70 67 +antiparallel beta 5 95 99 114 110 +antiparallel beta 6 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 32 37 92 87 + beta 50 53 71 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.389060362110241 1 + roznica 0.390512738931234 1 + roznica 0.391987388953200 1 + roznica 0.393483050977759 1 + roznica 0.394998493880660 1 + roznica 0.396532507006434 1 + roznica 0.398083889098560 1 + roznica 0.399651435997800 1 + roznica 0.401233927524961 1 + roznica 0.402830113859788 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 PRO 79 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 ILE 85 ASP 103 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 SER 106 LYS 108 +189 ILE 114 ALA 116 +190 ILE 114 SER 117 +191 LYS 115 SER 117 +192 ALA 116 SER 118 +193 LEU 120 GLU 122 +194 LEU 120 ASP 123 +195 LEU 120 GLU 124 +196 ASN 121 ASP 123 +197 ASN 121 GLU 124 +198 ASN 121 ILE 125 +199 GLU 122 GLU 124 +200 GLU 122 ILE 125 +201 ASP 123 ILE 125 +202 ASP 123 GLN 126 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 ALA 136 ARG 140 +231 GLU 137 ASP 139 +232 GLU 137 ARG 140 +233 GLU 137 LYS 141 +234 ALA 138 ARG 140 +235 ALA 138 LYS 141 +236 ALA 138 PHE 142 +237 ASP 139 LYS 141 +238 ASP 139 PHE 142 +239 ASP 139 GLU 143 +240 ARG 140 PHE 142 +241 ARG 140 GLU 143 +242 LYS 141 GLU 143 +243 LYS 141 GLU 144 +244 PHE 142 GLU 144 +245 PHE 142 LEU 145 +246 GLU 143 LEU 145 +247 GLU 143 VAL 146 +248 GLU 144 VAL 146 +249 GLU 144 GLN 147 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 LEU 145 ARG 149 +253 VAL 146 THR 148 +254 VAL 146 ARG 149 +255 VAL 146 ASN 150 +256 GLN 147 ARG 149 +257 GLN 147 ASN 150 +258 THR 148 ASN 150 +259 THR 148 GLN 151 +260 ARG 149 GLN 151 +261 ARG 149 GLY 152 +262 ASN 150 GLY 152 +263 ASN 150 ASP 153 +264 GLN 151 ASP 153 +265 GLN 151 HIS 154 +266 GLN 151 LEU 155 +267 GLY 152 HIS 154 +268 GLY 152 LEU 155 +269 GLY 152 LEU 156 +270 ASP 153 LEU 155 +271 ASP 153 LEU 156 +272 ASP 153 HIS 157 +273 HIS 154 LEU 156 +274 HIS 154 HIS 157 +275 HIS 154 SER 158 +276 LEU 155 HIS 157 +277 LEU 155 SER 158 +278 LEU 155 THR 159 +279 LEU 156 SER 158 +280 LEU 156 THR 159 +281 HIS 157 THR 159 +282 HIS 157 ARG 160 +283 SER 158 ARG 160 +284 SER 158 LYS 161 +285 SER 158 GLN 162 +286 THR 159 LYS 161 +287 THR 159 GLN 162 +288 ARG 160 GLN 162 +289 ARG 160 VAL 163 +290 LYS 161 VAL 163 +291 LYS 161 GLU 164 +292 GLN 162 GLU 164 +293 GLN 162 GLU 165 +294 VAL 163 GLU 165 +295 VAL 163 ALA 166 +296 GLU 164 ALA 166 +297 GLU 165 GLY 167 +298 ALA 166 ASP 168 +299 ALA 166 LYS 169 +300 GLY 167 LYS 169 +301 ASP 168 LEU 170 +302 LEU 170 ALA 172 +303 LEU 170 ASP 173 +304 LEU 170 ASP 174 +305 PRO 171 ASP 173 +306 PRO 171 ASP 174 +307 PRO 171 LYS 175 +308 ALA 172 ASP 174 +309 ALA 172 LYS 175 +310 ASP 173 LYS 175 +311 ASP 173 THR 176 +312 ASP 174 THR 176 +313 ASP 174 ALA 177 +314 LYS 175 ALA 177 +315 LYS 175 ILE 178 +316 THR 176 ILE 178 +317 THR 176 GLU 179 +318 ALA 177 GLU 179 +319 ALA 177 SER 180 +320 ALA 177 ALA 181 +321 ILE 178 SER 180 +322 ILE 178 ALA 181 +323 ILE 178 LEU 182 +324 GLU 179 ALA 181 +325 GLU 179 LEU 182 +326 SER 180 LEU 182 +327 SER 180 THR 183 +328 ALA 181 THR 183 +329 ALA 181 ALA 184 +330 ALA 181 LEU 185 +331 LEU 182 ALA 184 +332 LEU 182 LEU 185 +333 THR 183 LEU 185 +334 THR 183 GLU 186 +335 ALA 184 GLU 186 +336 ALA 184 THR 187 +337 ALA 184 ALA 188 +338 LEU 185 THR 187 +339 LEU 185 ALA 188 +340 GLU 186 ALA 188 +341 GLU 186 LEU 189 +342 THR 187 LEU 189 +343 THR 187 LYS 190 +344 ALA 188 LYS 190 +345 LEU 189 GLY 191 +346 GLY 191 ASP 193 +347 GLU 192 LYS 194 +348 ASP 193 ALA 195 +349 ASP 193 ALA 196 +350 LYS 194 ALA 196 +351 LYS 194 ILE 197 +352 LYS 194 GLU 198 +353 ALA 195 ILE 197 +354 ALA 195 GLU 198 +355 ALA 195 ALA 199 +356 ALA 196 GLU 198 +357 ALA 196 ALA 199 +358 ILE 197 ALA 199 +359 ILE 197 LYS 200 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 LYS 200 LEU 204 +367 MET 201 GLU 203 +368 MET 201 LEU 204 +369 MET 201 ALA 205 +370 GLN 202 LEU 204 +371 GLN 202 ALA 205 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 ALA 205 SER 208 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.119427703367 + VDW energy between peptide-group centers: -380.001129325201 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61723 + 2 VAL 7 ASN 28 -0.65262 + 3 VAL 7 THR 29 -0.65933 + 4 THR 8 LYS 27 -0.33071 + 5 PRO 9 LYS 27 -0.41280 + 6 LEU 10 ALA 26 -0.48850 + 7 LEU 10 GLN 55 -0.47768 + 8 SER 11 ILE 25 -0.78945 + 9 SER 11 GLN 55 -0.95103 + 10 LEU 12 THR 23 -0.48111 + 11 LEU 12 LEU 24 -0.39347 + 12 LEU 12 LEU 54 -0.53858 + 13 GLY 13 THR 22 -0.30462 + 14 GLY 13 VAL 53 -0.44982 + 15 ILE 14 MET 21 -0.37242 + 16 GLU 15 GLY 19 -0.66033 + 17 GLU 15 VAL 20 -0.85320 + 18 THR 16 GLY 18 -1.86432 + 19 GLY 19 ARG 60 -0.64670 + 20 VAL 20 LYS 59 -0.48696 + 21 VAL 20 ARG 60 -0.71099 + 22 ALA 26 ASN 28 -0.54130 + 23 PRO 32 ILE 91 -0.41284 + 24 THR 33 ASP 90 -0.49292 + 25 LYS 34 THR 88 -0.31816 + 26 LYS 34 PHE 89 -0.43426 + 27 HIS 35 THR 88 -0.46329 + 28 SER 36 VAL 87 -0.47907 + 29 PHE 39 ARG 219 -0.87546 + 30 THR 41 ARG 80 -0.32561 + 31 ALA 42 ARG 80 -0.30976 + 32 GLU 43 ASN 45 -0.57389 + 33 GLU 43 PRO 79 -0.77335 + 34 ASP 44 ALA 78 -0.30694 + 35 SER 47 ASP 73 -0.32139 + 36 SER 47 GLY 74 -0.37943 + 37 ALA 48 LEU 72 -0.38373 + 38 VAL 49 THR 223 -0.78621 + 39 SER 50 PHE 70 -0.67221 + 40 ILE 51 GLN 69 -0.74150 + 41 HIS 52 GLY 68 -0.69664 + 42 VAL 53 SER 66 -1.09898 + 43 LEU 54 ASN 64 -0.38023 + 44 LEU 54 LYS 65 -0.60162 + 45 ARG 60 ALA 62 -1.02659 + 46 ALA 61 ASP 63 -0.87276 + 47 ILE 85 ALA 101 -0.68320 + 48 ILE 85 LYS 102 -0.36882 + 49 PHE 89 HIS 98 -0.45301 + 50 ASP 90 LEU 97 -0.69362 + 51 ILE 91 GLY 95 -0.45070 + 52 ILE 91 ILE 96 -0.43638 + 53 ASP 92 ASP 94 -0.97518 + 54 ILE 96 ILE 114 -0.33735 + 55 LEU 97 THR 113 -0.49909 + 56 HIS 98 ILE 112 -0.55432 + 57 VAL 99 LYS 111 -0.45293 + 58 SER 100 GLU 109 -0.47697 + 59 SER 100 GLN 110 -0.42640 + 60 ALA 101 LYS 108 -0.39694 + 61 LYS 102 GLY 107 -0.69688 + 62 LYS 102 LYS 108 -0.32592 + 63 ASP 103 ASN 105 -0.74698 + 64 LYS 115 SER 117 -0.96625 + 65 LEU 120 GLU 124 -0.44004 + 66 ASN 121 ASP 123 -1.23610 + 67 ASN 121 GLU 124 -0.70963 + 68 GLU 122 GLU 124 -1.70388 + 69 GLU 122 ILE 125 -0.47275 + 70 ASP 123 ILE 125 -0.83564 + 71 ASP 123 GLN 126 -0.36243 + 72 GLU 124 GLN 126 -1.32294 + 73 GLU 124 LYS 127 -0.55394 + 74 ILE 125 LYS 127 -1.52550 + 75 ILE 125 MET 128 -0.43612 + 76 GLN 126 MET 128 -1.37453 + 77 GLN 126 VAL 129 -0.75471 + 78 LYS 127 VAL 129 -1.62942 + 79 LYS 127 ARG 130 -0.58288 + 80 MET 128 ARG 130 -0.83521 + 81 MET 128 ASP 131 -0.45391 + 82 VAL 129 ASP 131 -1.02849 + 83 ASP 131 GLU 133 -1.31159 + 84 ASP 131 ALA 134 -0.43931 + 85 ALA 132 ALA 134 -0.95627 + 86 ALA 132 ASN 135 -0.66461 + 87 GLU 133 ASN 135 -1.63380 + 88 ASN 135 GLU 137 -1.19708 + 89 ASN 135 ALA 138 -0.45747 + 90 ALA 136 ALA 138 -1.13819 + 91 ALA 136 ASP 139 -0.59881 + 92 GLU 137 ASP 139 -2.21080 + 93 GLU 137 ARG 140 -0.72649 + 94 ALA 138 ARG 140 -1.25499 + 95 ALA 138 LYS 141 -0.60382 + 96 ASP 139 LYS 141 -1.24001 + 97 ASP 139 PHE 142 -0.33460 + 98 ARG 140 PHE 142 -0.56480 + 99 ARG 140 GLU 143 -0.39778 +100 LYS 141 GLU 143 -1.51449 +101 LYS 141 GLU 144 -0.42228 +102 PHE 142 GLU 144 -0.88346 +103 PHE 142 LEU 145 -0.41993 +104 GLU 143 LEU 145 -1.63436 +105 GLU 143 VAL 146 -0.44370 +106 GLU 144 VAL 146 -0.77249 +107 GLU 144 GLN 147 -0.36214 +108 LEU 145 GLN 147 -1.11914 +109 LEU 145 THR 148 -0.33643 +110 VAL 146 THR 148 -0.65318 +111 VAL 146 ARG 149 -0.42493 +112 GLN 147 ARG 149 -1.27110 +113 GLN 147 ASN 150 -0.47352 +114 THR 148 ASN 150 -0.94830 +115 THR 148 GLN 151 -0.31799 +116 ARG 149 GLN 151 -1.37921 +117 ARG 149 GLY 152 -0.49967 +118 ASN 150 GLY 152 -1.07326 +119 ASN 150 ASP 153 -0.36262 +120 GLN 151 ASP 153 -1.18989 +121 GLN 151 HIS 154 -0.60302 +122 GLY 152 HIS 154 -2.11069 +123 GLY 152 LEU 155 -0.79736 +124 ASP 153 LEU 155 -1.20960 +125 ASP 153 LEU 156 -0.51919 +126 HIS 154 LEU 156 -1.00343 +127 HIS 154 HIS 157 -0.47087 +128 LEU 155 HIS 157 -0.87131 +129 LEU 155 SER 158 -0.51445 +130 LEU 156 SER 158 -1.07075 +131 LEU 156 THR 159 -0.57973 +132 HIS 157 THR 159 -1.04133 +133 SER 158 ARG 160 -0.54090 +134 SER 158 LYS 161 -0.36857 +135 THR 159 LYS 161 -1.15702 +136 THR 159 GLN 162 -0.30245 +137 ARG 160 GLN 162 -0.58134 +138 LYS 161 VAL 163 -1.26730 +139 LYS 161 GLU 164 -0.33180 +140 GLN 162 GLU 164 -0.71206 +141 VAL 163 GLU 165 -1.05434 +142 VAL 163 ALA 166 -0.47077 +143 GLU 164 ALA 166 -1.59472 +144 ALA 166 ASP 168 -1.04819 +145 ALA 166 LYS 169 -0.45289 +146 GLY 167 LYS 169 -0.70162 +147 PRO 171 ASP 173 -1.21672 +148 PRO 171 ASP 174 -0.62025 +149 ALA 172 ASP 174 -1.31405 +150 ALA 172 LYS 175 -0.44282 +151 ASP 173 LYS 175 -0.82836 +152 ASP 174 THR 176 -0.78540 +153 LYS 175 ALA 177 -0.78302 +154 LYS 175 ILE 178 -0.36469 +155 THR 176 ILE 178 -0.87928 +156 THR 176 GLU 179 -0.37344 +157 ALA 177 GLU 179 -0.99587 +158 ALA 177 SER 180 -0.57073 +159 ILE 178 SER 180 -1.43188 +160 ILE 178 ALA 181 -0.64496 +161 GLU 179 ALA 181 -1.03882 +162 GLU 179 LEU 182 -0.40810 +163 SER 180 LEU 182 -0.97391 +164 SER 180 THR 183 -0.38782 +165 ALA 181 THR 183 -1.01546 +166 ALA 181 ALA 184 -0.47335 +167 LEU 182 ALA 184 -1.17153 +168 LEU 182 LEU 185 -0.51128 +169 THR 183 LEU 185 -1.15084 +170 THR 183 GLU 186 -0.42987 +171 ALA 184 GLU 186 -1.07535 +172 ALA 184 THR 187 -0.49646 +173 LEU 185 THR 187 -1.18810 +174 LEU 185 ALA 188 -0.49224 +175 GLU 186 ALA 188 -1.03133 +176 GLU 186 LEU 189 -0.36845 +177 THR 187 LEU 189 -1.15720 +178 ALA 188 LYS 190 -0.80688 +179 ASP 193 ALA 195 -1.05893 +180 ASP 193 ALA 196 -0.40634 +181 LYS 194 ALA 196 -1.08234 +182 LYS 194 ILE 197 -0.58555 +183 ALA 195 ILE 197 -1.33666 +184 ALA 195 GLU 198 -0.73377 +185 ALA 196 GLU 198 -1.29807 +186 ALA 196 ALA 199 -0.33075 +187 ILE 197 ALA 199 -0.64661 +188 ILE 197 LYS 200 -0.33527 +189 GLU 198 LYS 200 -0.98401 +190 GLU 198 MET 201 -0.41109 +191 ALA 199 MET 201 -1.07518 +192 ALA 199 GLN 202 -0.59363 +193 LYS 200 GLN 202 -2.21146 +194 LYS 200 GLU 203 -0.63863 +195 MET 201 GLU 203 -1.04154 +196 MET 201 LEU 204 -0.45206 +197 GLN 202 LEU 204 -1.22075 +198 GLN 202 ALA 205 -0.58636 +199 GLU 203 ALA 205 -1.18057 +200 GLU 203 GLN 206 -0.36830 +201 LEU 204 GLN 206 -0.95001 +202 LEU 204 VAL 207 -0.43054 +203 ALA 205 VAL 207 -0.74060 +204 SER 208 LYS 210 -0.86121 +205 SER 208 LEU 211 -0.32754 +206 GLN 209 LEU 211 -0.73460 +207 GLN 209 MET 212 -0.34888 +208 LYS 210 MET 212 -1.33544 +209 LYS 210 GLU 213 -0.49350 +210 LEU 211 GLU 213 -1.19882 +211 LEU 211 ILE 214 -0.63268 +212 MET 212 ILE 214 -1.21182 +213 MET 212 ALA 215 -0.53017 +214 GLU 213 ALA 215 -0.90253 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61723 + 2 VAL 7 THR 29 -0.65933 + 3 PRO 9 LYS 27 -0.41280 + 4 LEU 10 ALA 26 -0.48850 + 5 SER 11 ILE 25 -0.78945 + 6 SER 11 GLN 55 -0.95103 + 7 LEU 12 THR 23 -0.48111 + 8 LEU 12 LEU 54 -0.53858 + 9 GLY 13 THR 22 -0.30462 + 10 GLY 13 VAL 53 -0.44982 + 11 ILE 14 MET 21 -0.37242 + 12 GLU 15 VAL 20 -0.85320 + 13 THR 16 GLY 18 -1.86432 + 14 VAL 20 ARG 60 -0.71099 + 15 ALA 26 ASN 28 -0.54130 + 16 PRO 32 ILE 91 -0.41284 + 17 THR 33 ASP 90 -0.49292 + 18 LYS 34 PHE 89 -0.43426 + 19 HIS 35 THR 88 -0.46329 + 20 SER 36 VAL 87 -0.47907 + 21 PHE 39 ARG 219 -0.87546 + 22 THR 41 ARG 80 -0.32561 + 23 GLU 43 ASN 45 -0.57389 + 24 GLU 43 PRO 79 -0.77335 + 25 ASP 44 ALA 78 -0.30694 + 26 SER 47 GLY 74 -0.37943 + 27 ALA 48 LEU 72 -0.38373 + 28 VAL 49 THR 223 -0.78621 + 29 SER 50 PHE 70 -0.67221 + 30 ILE 51 GLN 69 -0.74150 + 31 HIS 52 GLY 68 -0.69664 + 32 VAL 53 SER 66 -1.09898 + 33 LEU 54 LYS 65 -0.60162 + 34 ARG 60 ALA 62 -1.02659 + 35 ALA 61 ASP 63 -0.87276 + 36 ILE 85 ALA 101 -0.68320 + 37 PHE 89 HIS 98 -0.45301 + 38 ASP 90 LEU 97 -0.69362 + 39 ILE 91 GLY 95 -0.45070 + 40 ASP 92 ASP 94 -0.97518 + 41 ILE 96 ILE 114 -0.33735 + 42 LEU 97 THR 113 -0.49909 + 43 HIS 98 ILE 112 -0.55432 + 44 VAL 99 LYS 111 -0.45293 + 45 SER 100 GLU 109 -0.47697 + 46 ALA 101 LYS 108 -0.39694 + 47 LYS 102 GLY 107 -0.69688 + 48 ASP 103 ASN 105 -0.74698 + 49 LYS 115 SER 117 -0.96625 + 50 LEU 120 GLU 124 -0.44004 + 51 ASN 121 ASP 123 -1.23610 + 52 ASN 121 GLU 124 -0.70963 + 53 GLU 122 GLU 124 -1.70388 + 54 GLU 122 ILE 125 -0.47275 + 55 ASP 123 ILE 125 -0.83564 + 56 ASP 123 GLN 126 -0.36243 + 57 GLU 124 GLN 126 -1.32294 + 58 GLU 124 LYS 127 -0.55394 + 59 ILE 125 LYS 127 -1.52550 + 60 ILE 125 MET 128 -0.43612 + 61 GLN 126 MET 128 -1.37453 + 62 GLN 126 VAL 129 -0.75471 + 63 LYS 127 VAL 129 -1.62942 + 64 LYS 127 ARG 130 -0.58288 + 65 MET 128 ARG 130 -0.83521 + 66 MET 128 ASP 131 -0.45391 + 67 VAL 129 ASP 131 -1.02849 + 68 ASP 131 GLU 133 -1.31159 + 69 ASP 131 ALA 134 -0.43931 + 70 ALA 132 ALA 134 -0.95627 + 71 ALA 132 ASN 135 -0.66461 + 72 GLU 133 ASN 135 -1.63380 + 73 ASN 135 GLU 137 -1.19708 + 74 ASN 135 ALA 138 -0.45747 + 75 ALA 136 ALA 138 -1.13819 + 76 ALA 136 ASP 139 -0.59881 + 77 GLU 137 ASP 139 -2.21080 + 78 GLU 137 ARG 140 -0.72649 + 79 ALA 138 ARG 140 -1.25499 + 80 ALA 138 LYS 141 -0.60382 + 81 ASP 139 LYS 141 -1.24001 + 82 ASP 139 PHE 142 -0.33460 + 83 ARG 140 PHE 142 -0.56480 + 84 ARG 140 GLU 143 -0.39778 + 85 LYS 141 GLU 143 -1.51449 + 86 LYS 141 GLU 144 -0.42228 + 87 PHE 142 GLU 144 -0.88346 + 88 PHE 142 LEU 145 -0.41993 + 89 GLU 143 LEU 145 -1.63436 + 90 GLU 143 VAL 146 -0.44370 + 91 GLU 144 VAL 146 -0.77249 + 92 GLU 144 GLN 147 -0.36214 + 93 LEU 145 GLN 147 -1.11914 + 94 LEU 145 THR 148 -0.33643 + 95 VAL 146 THR 148 -0.65318 + 96 VAL 146 ARG 149 -0.42493 + 97 GLN 147 ARG 149 -1.27110 + 98 GLN 147 ASN 150 -0.47352 + 99 THR 148 ASN 150 -0.94830 +100 THR 148 GLN 151 -0.31799 +101 ARG 149 GLN 151 -1.37921 +102 ARG 149 GLY 152 -0.49967 +103 ASN 150 GLY 152 -1.07326 +104 ASN 150 ASP 153 -0.36262 +105 GLN 151 ASP 153 -1.18989 +106 GLN 151 HIS 154 -0.60302 +107 GLY 152 HIS 154 -2.11069 +108 GLY 152 LEU 155 -0.79736 +109 ASP 153 LEU 155 -1.20960 +110 ASP 153 LEU 156 -0.51919 +111 HIS 154 LEU 156 -1.00343 +112 HIS 154 HIS 157 -0.47087 +113 LEU 155 HIS 157 -0.87131 +114 LEU 155 SER 158 -0.51445 +115 LEU 156 SER 158 -1.07075 +116 LEU 156 THR 159 -0.57973 +117 HIS 157 THR 159 -1.04133 +118 SER 158 ARG 160 -0.54090 +119 SER 158 LYS 161 -0.36857 +120 THR 159 LYS 161 -1.15702 +121 THR 159 GLN 162 -0.30245 +122 ARG 160 GLN 162 -0.58134 +123 LYS 161 VAL 163 -1.26730 +124 LYS 161 GLU 164 -0.33180 +125 GLN 162 GLU 164 -0.71206 +126 VAL 163 GLU 165 -1.05434 +127 VAL 163 ALA 166 -0.47077 +128 GLU 164 ALA 166 -1.59472 +129 ALA 166 ASP 168 -1.04819 +130 ALA 166 LYS 169 -0.45289 +131 GLY 167 LYS 169 -0.70162 +132 PRO 171 ASP 173 -1.21672 +133 PRO 171 ASP 174 -0.62025 +134 ALA 172 ASP 174 -1.31405 +135 ALA 172 LYS 175 -0.44282 +136 ASP 173 LYS 175 -0.82836 +137 ASP 174 THR 176 -0.78540 +138 LYS 175 ALA 177 -0.78302 +139 LYS 175 ILE 178 -0.36469 +140 THR 176 ILE 178 -0.87928 +141 THR 176 GLU 179 -0.37344 +142 ALA 177 GLU 179 -0.99587 +143 ALA 177 SER 180 -0.57073 +144 ILE 178 SER 180 -1.43188 +145 ILE 178 ALA 181 -0.64496 +146 GLU 179 ALA 181 -1.03882 +147 GLU 179 LEU 182 -0.40810 +148 SER 180 LEU 182 -0.97391 +149 SER 180 THR 183 -0.38782 +150 ALA 181 THR 183 -1.01546 +151 ALA 181 ALA 184 -0.47335 +152 LEU 182 ALA 184 -1.17153 +153 LEU 182 LEU 185 -0.51128 +154 THR 183 LEU 185 -1.15084 +155 THR 183 GLU 186 -0.42987 +156 ALA 184 GLU 186 -1.07535 +157 ALA 184 THR 187 -0.49646 +158 LEU 185 THR 187 -1.18810 +159 LEU 185 ALA 188 -0.49224 +160 GLU 186 ALA 188 -1.03133 +161 GLU 186 LEU 189 -0.36845 +162 THR 187 LEU 189 -1.15720 +163 ALA 188 LYS 190 -0.80688 +164 ASP 193 ALA 195 -1.05893 +165 ASP 193 ALA 196 -0.40634 +166 LYS 194 ALA 196 -1.08234 +167 LYS 194 ILE 197 -0.58555 +168 ALA 195 ILE 197 -1.33666 +169 ALA 195 GLU 198 -0.73377 +170 ALA 196 GLU 198 -1.29807 +171 ALA 196 ALA 199 -0.33075 +172 ILE 197 ALA 199 -0.64661 +173 ILE 197 LYS 200 -0.33527 +174 GLU 198 LYS 200 -0.98401 +175 GLU 198 MET 201 -0.41109 +176 ALA 199 MET 201 -1.07518 +177 ALA 199 GLN 202 -0.59363 +178 LYS 200 GLN 202 -2.21146 +179 LYS 200 GLU 203 -0.63863 +180 MET 201 GLU 203 -1.04154 +181 MET 201 LEU 204 -0.45206 +182 GLN 202 LEU 204 -1.22075 +183 GLN 202 ALA 205 -0.58636 +184 GLU 203 ALA 205 -1.18057 +185 GLU 203 GLN 206 -0.36830 +186 LEU 204 GLN 206 -0.95001 +187 LEU 204 VAL 207 -0.43054 +188 ALA 205 VAL 207 -0.74060 +189 SER 208 LYS 210 -0.86121 +190 SER 208 LEU 211 -0.32754 +191 GLN 209 LEU 211 -0.73460 +192 GLN 209 MET 212 -0.34888 +193 LYS 210 MET 212 -1.33544 +194 LYS 210 GLU 213 -0.49350 +195 LEU 211 GLU 213 -1.19882 +196 LEU 211 ILE 214 -0.63268 +197 MET 212 ILE 214 -1.21182 +198 MET 212 ALA 215 -0.53017 +199 GLU 213 ALA 215 -0.90253 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 95 99 114 110 +antiparallel beta 7 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.404438030912883 1 + roznica 0.406057003961135 1 + roznica 0.407685613716998 1 + roznica 0.409322358334576 1 + roznica 0.410965641948307 1 + roznica 0.412613764407831 1 + roznica 0.414264912493520 1 + roznica 0.415917152880108 1 + roznica 0.417568427069508 1 + roznica 0.419216548419376 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 PRO 79 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 LEU 72 GLY 74 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 ILE 85 ASP 103 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 ALA 136 ARG 140 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 ASP 193 ILE 197 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 195 ALA 199 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 LYS 200 LEU 204 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 ALA 205 SER 208 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -213.235806350190 + VDW energy between peptide-group centers: -370.924567744562 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61117 + 2 VAL 7 ASN 28 -0.64774 + 3 VAL 7 THR 29 -0.66253 + 4 THR 8 LYS 27 -0.32134 + 5 PRO 9 LYS 27 -0.40875 + 6 LEU 10 ALA 26 -0.49241 + 7 LEU 10 GLN 55 -0.48234 + 8 SER 11 ILE 25 -0.77946 + 9 SER 11 GLN 55 -0.95581 + 10 LEU 12 THR 23 -0.47388 + 11 LEU 12 LEU 24 -0.38491 + 12 LEU 12 LEU 54 -0.54306 + 13 GLY 13 THR 22 -0.30949 + 14 GLY 13 VAL 53 -0.46197 + 15 ILE 14 MET 21 -0.38233 + 16 GLU 15 GLY 19 -0.64656 + 17 GLU 15 VAL 20 -0.82345 + 18 THR 16 GLY 18 -1.85398 + 19 GLY 19 ARG 60 -0.64139 + 20 VAL 20 LYS 59 -0.49185 + 21 VAL 20 ARG 60 -0.70094 + 22 ALA 26 ASN 28 -0.54768 + 23 PRO 32 ILE 91 -0.40076 + 24 THR 33 ASP 90 -0.49121 + 25 LYS 34 THR 88 -0.31730 + 26 LYS 34 PHE 89 -0.42849 + 27 HIS 35 THR 88 -0.45316 + 28 SER 36 VAL 87 -0.48268 + 29 PHE 39 ARG 219 -0.87198 + 30 THR 41 ARG 80 -0.32059 + 31 ALA 42 ARG 80 -0.34243 + 32 GLU 43 ASN 45 -0.55688 + 33 GLU 43 PRO 79 -0.89038 + 34 ASP 44 ALA 78 -0.30847 + 35 SER 47 ASP 73 -0.32147 + 36 SER 47 GLY 74 -0.38958 + 37 ALA 48 LEU 72 -0.39646 + 38 VAL 49 THR 223 -0.80800 + 39 SER 50 PHE 70 -0.65201 + 40 ILE 51 GLN 69 -0.74119 + 41 HIS 52 GLY 68 -0.68346 + 42 VAL 53 SER 66 -1.07631 + 43 LEU 54 ASN 64 -0.37547 + 44 LEU 54 LYS 65 -0.60035 + 45 ARG 60 ALA 62 -1.03602 + 46 ALA 61 ASP 63 -0.86756 + 47 ILE 85 ALA 101 -0.66875 + 48 ILE 85 LYS 102 -0.37352 + 49 PHE 89 HIS 98 -0.44778 + 50 ASP 90 LEU 97 -0.68859 + 51 ILE 91 GLY 95 -0.45491 + 52 ILE 91 ILE 96 -0.43743 + 53 ASP 92 ASP 94 -0.99302 + 54 ILE 96 ILE 114 -0.33135 + 55 LEU 97 THR 113 -0.50103 + 56 HIS 98 ILE 112 -0.55033 + 57 VAL 99 LYS 111 -0.46224 + 58 SER 100 GLU 109 -0.48006 + 59 SER 100 GLN 110 -0.42925 + 60 ALA 101 LYS 108 -0.38223 + 61 LYS 102 GLY 107 -0.67215 + 62 LYS 102 LYS 108 -0.32231 + 63 ASP 103 ASN 105 -0.76414 + 64 LYS 115 SER 117 -0.97500 + 65 LEU 120 GLU 124 -0.45718 + 66 ASN 121 ASP 123 -1.25639 + 67 ASN 121 GLU 124 -0.79066 + 68 GLU 122 GLU 124 -1.93389 + 69 GLU 122 ILE 125 -0.48235 + 70 ASP 123 ILE 125 -0.77591 + 71 ASP 123 GLN 126 -0.33753 + 72 GLU 124 GLN 126 -1.20984 + 73 GLU 124 LYS 127 -0.55838 + 74 ILE 125 LYS 127 -1.63858 + 75 ILE 125 MET 128 -0.44166 + 76 GLN 126 MET 128 -1.45826 + 77 GLN 126 VAL 129 -0.79459 + 78 LYS 127 VAL 129 -1.52039 + 79 LYS 127 ARG 130 -0.56072 + 80 MET 128 ARG 130 -0.81332 + 81 MET 128 ASP 131 -0.45407 + 82 VAL 129 ASP 131 -1.04975 + 83 ASP 131 GLU 133 -1.21262 + 84 ASP 131 ALA 134 -0.42152 + 85 ALA 132 ALA 134 -0.93002 + 86 ALA 132 ASN 135 -0.73243 + 87 GLU 133 ASN 135 -1.94645 + 88 ASN 135 GLU 137 -1.09586 + 89 ASN 135 ALA 138 -0.43763 + 90 ALA 136 ALA 138 -1.13955 + 91 ALA 136 ASP 139 -0.60865 + 92 GLU 137 ASP 139 -2.47493 + 93 GLU 137 ARG 140 -0.77379 + 94 ALA 138 ARG 140 -1.24062 + 95 ALA 138 LYS 141 -0.61465 + 96 ASP 139 LYS 141 -1.23898 + 97 ASP 139 PHE 142 -0.30851 + 98 ARG 140 PHE 142 -0.52986 + 99 ARG 140 GLU 143 -0.37963 +100 LYS 141 GLU 143 -1.46745 +101 LYS 141 GLU 144 -0.42674 +102 PHE 142 GLU 144 -0.89492 +103 PHE 142 LEU 145 -0.43120 +104 GLU 143 LEU 145 -1.83359 +105 GLU 143 VAL 146 -0.46110 +106 GLU 144 VAL 146 -0.72993 +107 GLU 144 GLN 147 -0.35795 +108 LEU 145 GLN 147 -1.13762 +109 LEU 145 THR 148 -0.31261 +110 VAL 146 THR 148 -0.62360 +111 VAL 146 ARG 149 -0.40232 +112 GLN 147 ARG 149 -1.20158 +113 GLN 147 ASN 150 -0.46955 +114 THR 148 ASN 150 -0.97133 +115 THR 148 GLN 151 -0.32338 +116 ARG 149 GLN 151 -1.57398 +117 ARG 149 GLY 152 -0.53924 +118 ASN 150 GLY 152 -1.07952 +119 ASN 150 ASP 153 -0.35309 +120 GLN 151 ASP 153 -1.15767 +121 GLN 151 HIS 154 -0.58282 +122 GLY 152 HIS 154 -2.12796 +123 GLY 152 LEU 155 -0.79157 +124 ASP 153 LEU 155 -1.21344 +125 ASP 153 LEU 156 -0.52360 +126 HIS 154 LEU 156 -1.00593 +127 HIS 154 HIS 157 -0.47232 +128 LEU 155 HIS 157 -0.87538 +129 LEU 155 SER 158 -0.51764 +130 LEU 156 SER 158 -1.08740 +131 LEU 156 THR 159 -0.59618 +132 HIS 157 THR 159 -1.02970 +133 SER 158 ARG 160 -0.50076 +134 SER 158 LYS 161 -0.34377 +135 THR 159 LYS 161 -1.12047 +136 THR 159 GLN 162 -0.30485 +137 ARG 160 GLN 162 -0.57345 +138 LYS 161 VAL 163 -1.38342 +139 LYS 161 GLU 164 -0.32412 +140 GLN 162 GLU 164 -0.61469 +141 VAL 163 GLU 165 -0.99368 +142 VAL 163 ALA 166 -0.46493 +143 GLU 164 ALA 166 -1.73453 +144 ALA 166 ASP 168 -1.05946 +145 ALA 166 LYS 169 -0.46618 +146 GLY 167 LYS 169 -0.71508 +147 PRO 171 ASP 173 -1.23017 +148 PRO 171 ASP 174 -0.62409 +149 ALA 172 ASP 174 -1.32180 +150 ALA 172 LYS 175 -0.44192 +151 ASP 173 LYS 175 -0.82635 +152 ASP 174 THR 176 -0.79083 +153 LYS 175 ALA 177 -0.78046 +154 LYS 175 ILE 178 -0.36475 +155 THR 176 ILE 178 -0.89340 +156 THR 176 GLU 179 -0.37524 +157 ALA 177 GLU 179 -0.99076 +158 ALA 177 SER 180 -0.57775 +159 ILE 178 SER 180 -1.47640 +160 ILE 178 ALA 181 -0.64678 +161 GLU 179 ALA 181 -1.02119 +162 GLU 179 LEU 182 -0.40423 +163 SER 180 LEU 182 -0.97577 +164 SER 180 THR 183 -0.38703 +165 ALA 181 THR 183 -1.03106 +166 ALA 181 ALA 184 -0.47116 +167 LEU 182 ALA 184 -1.16565 +168 LEU 182 LEU 185 -0.51017 +169 THR 183 LEU 185 -1.15966 +170 THR 183 GLU 186 -0.43544 +171 ALA 184 GLU 186 -1.10428 +172 ALA 184 THR 187 -0.50365 +173 LEU 185 THR 187 -1.19350 +174 LEU 185 ALA 188 -0.49128 +175 GLU 186 ALA 188 -1.02236 +176 GLU 186 LEU 189 -0.36684 +177 THR 187 LEU 189 -1.16300 +178 ALA 188 LYS 190 -0.81443 +179 ASP 193 ALA 195 -1.06120 +180 ASP 193 ALA 196 -0.40390 +181 LYS 194 ALA 196 -1.05938 +182 LYS 194 ILE 197 -0.58650 +183 ALA 195 ILE 197 -1.36878 +184 ALA 195 GLU 198 -0.76215 +185 ALA 196 GLU 198 -1.32057 +186 ALA 196 ALA 199 -0.33250 +187 ILE 197 ALA 199 -0.64579 +188 ILE 197 LYS 200 -0.32319 +189 GLU 198 LYS 200 -0.92597 +190 GLU 198 MET 201 -0.39539 +191 ALA 199 MET 201 -1.08634 +192 ALA 199 GLN 202 -0.59433 +193 LYS 200 GLN 202 -2.32085 +194 LYS 200 GLU 203 -0.66351 +195 MET 201 GLU 203 -1.06891 +196 MET 201 LEU 204 -0.45653 +197 GLN 202 LEU 204 -1.21878 +198 GLN 202 ALA 205 -0.58286 +199 GLU 203 ALA 205 -1.16977 +200 GLU 203 GLN 206 -0.37003 +201 LEU 204 GLN 206 -0.96703 +202 LEU 204 VAL 207 -0.43171 +203 ALA 205 VAL 207 -0.73854 +204 SER 208 LYS 210 -0.86489 +205 SER 208 LEU 211 -0.32403 +206 GLN 209 LEU 211 -0.72812 +207 GLN 209 MET 212 -0.34464 +208 LYS 210 MET 212 -1.33094 +209 LYS 210 GLU 213 -0.49545 +210 LEU 211 GLU 213 -1.20898 +211 LEU 211 ILE 214 -0.64387 +212 MET 212 ILE 214 -1.23067 +213 MET 212 ALA 215 -0.53139 +214 GLU 213 ALA 215 -0.88535 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61117 + 2 VAL 7 THR 29 -0.66253 + 3 PRO 9 LYS 27 -0.40875 + 4 LEU 10 ALA 26 -0.49241 + 5 SER 11 ILE 25 -0.77946 + 6 SER 11 GLN 55 -0.95581 + 7 LEU 12 THR 23 -0.47388 + 8 LEU 12 LEU 54 -0.54306 + 9 GLY 13 THR 22 -0.30949 + 10 GLY 13 VAL 53 -0.46197 + 11 ILE 14 MET 21 -0.38233 + 12 GLU 15 VAL 20 -0.82345 + 13 THR 16 GLY 18 -1.85398 + 14 VAL 20 ARG 60 -0.70094 + 15 ALA 26 ASN 28 -0.54768 + 16 PRO 32 ILE 91 -0.40076 + 17 THR 33 ASP 90 -0.49121 + 18 LYS 34 PHE 89 -0.42849 + 19 HIS 35 THR 88 -0.45316 + 20 SER 36 VAL 87 -0.48268 + 21 PHE 39 ARG 219 -0.87198 + 22 ALA 42 ARG 80 -0.34243 + 23 GLU 43 ASN 45 -0.55688 + 24 GLU 43 PRO 79 -0.89038 + 25 ASP 44 ALA 78 -0.30847 + 26 SER 47 GLY 74 -0.38958 + 27 ALA 48 LEU 72 -0.39646 + 28 VAL 49 THR 223 -0.80800 + 29 SER 50 PHE 70 -0.65201 + 30 ILE 51 GLN 69 -0.74119 + 31 HIS 52 GLY 68 -0.68346 + 32 VAL 53 SER 66 -1.07631 + 33 LEU 54 LYS 65 -0.60035 + 34 ARG 60 ALA 62 -1.03602 + 35 ALA 61 ASP 63 -0.86756 + 36 ILE 85 ALA 101 -0.66875 + 37 PHE 89 HIS 98 -0.44778 + 38 ASP 90 LEU 97 -0.68859 + 39 ILE 91 GLY 95 -0.45491 + 40 ASP 92 ASP 94 -0.99302 + 41 ILE 96 ILE 114 -0.33135 + 42 LEU 97 THR 113 -0.50103 + 43 HIS 98 ILE 112 -0.55033 + 44 VAL 99 LYS 111 -0.46224 + 45 SER 100 GLU 109 -0.48006 + 46 ALA 101 LYS 108 -0.38223 + 47 LYS 102 GLY 107 -0.67215 + 48 ASP 103 ASN 105 -0.76414 + 49 LYS 115 SER 117 -0.97500 + 50 LEU 120 GLU 124 -0.45718 + 51 ASN 121 ASP 123 -1.25639 + 52 ASN 121 GLU 124 -0.79066 + 53 GLU 122 GLU 124 -1.93389 + 54 GLU 122 ILE 125 -0.48235 + 55 ASP 123 ILE 125 -0.77591 + 56 ASP 123 GLN 126 -0.33753 + 57 GLU 124 GLN 126 -1.20984 + 58 GLU 124 LYS 127 -0.55838 + 59 ILE 125 LYS 127 -1.63858 + 60 ILE 125 MET 128 -0.44166 + 61 GLN 126 MET 128 -1.45826 + 62 GLN 126 VAL 129 -0.79459 + 63 LYS 127 VAL 129 -1.52039 + 64 LYS 127 ARG 130 -0.56072 + 65 MET 128 ARG 130 -0.81332 + 66 MET 128 ASP 131 -0.45407 + 67 VAL 129 ASP 131 -1.04975 + 68 ASP 131 GLU 133 -1.21262 + 69 ASP 131 ALA 134 -0.42152 + 70 ALA 132 ALA 134 -0.93002 + 71 ALA 132 ASN 135 -0.73243 + 72 GLU 133 ASN 135 -1.94645 + 73 ASN 135 GLU 137 -1.09586 + 74 ASN 135 ALA 138 -0.43763 + 75 ALA 136 ALA 138 -1.13955 + 76 ALA 136 ASP 139 -0.60865 + 77 GLU 137 ASP 139 -2.47493 + 78 GLU 137 ARG 140 -0.77379 + 79 ALA 138 ARG 140 -1.24062 + 80 ALA 138 LYS 141 -0.61465 + 81 ASP 139 LYS 141 -1.23898 + 82 ASP 139 PHE 142 -0.30851 + 83 ARG 140 PHE 142 -0.52986 + 84 ARG 140 GLU 143 -0.37963 + 85 LYS 141 GLU 143 -1.46745 + 86 LYS 141 GLU 144 -0.42674 + 87 PHE 142 GLU 144 -0.89492 + 88 PHE 142 LEU 145 -0.43120 + 89 GLU 143 LEU 145 -1.83359 + 90 GLU 143 VAL 146 -0.46110 + 91 GLU 144 VAL 146 -0.72993 + 92 GLU 144 GLN 147 -0.35795 + 93 LEU 145 GLN 147 -1.13762 + 94 LEU 145 THR 148 -0.31261 + 95 VAL 146 THR 148 -0.62360 + 96 VAL 146 ARG 149 -0.40232 + 97 GLN 147 ARG 149 -1.20158 + 98 GLN 147 ASN 150 -0.46955 + 99 THR 148 ASN 150 -0.97133 +100 THR 148 GLN 151 -0.32338 +101 ARG 149 GLN 151 -1.57398 +102 ARG 149 GLY 152 -0.53924 +103 ASN 150 GLY 152 -1.07952 +104 ASN 150 ASP 153 -0.35309 +105 GLN 151 ASP 153 -1.15767 +106 GLN 151 HIS 154 -0.58282 +107 GLY 152 HIS 154 -2.12796 +108 GLY 152 LEU 155 -0.79157 +109 ASP 153 LEU 155 -1.21344 +110 ASP 153 LEU 156 -0.52360 +111 HIS 154 LEU 156 -1.00593 +112 HIS 154 HIS 157 -0.47232 +113 LEU 155 HIS 157 -0.87538 +114 LEU 155 SER 158 -0.51764 +115 LEU 156 SER 158 -1.08740 +116 LEU 156 THR 159 -0.59618 +117 HIS 157 THR 159 -1.02970 +118 SER 158 ARG 160 -0.50076 +119 SER 158 LYS 161 -0.34377 +120 THR 159 LYS 161 -1.12047 +121 THR 159 GLN 162 -0.30485 +122 ARG 160 GLN 162 -0.57345 +123 LYS 161 VAL 163 -1.38342 +124 LYS 161 GLU 164 -0.32412 +125 GLN 162 GLU 164 -0.61469 +126 VAL 163 GLU 165 -0.99368 +127 VAL 163 ALA 166 -0.46493 +128 GLU 164 ALA 166 -1.73453 +129 ALA 166 ASP 168 -1.05946 +130 ALA 166 LYS 169 -0.46618 +131 GLY 167 LYS 169 -0.71508 +132 PRO 171 ASP 173 -1.23017 +133 PRO 171 ASP 174 -0.62409 +134 ALA 172 ASP 174 -1.32180 +135 ALA 172 LYS 175 -0.44192 +136 ASP 173 LYS 175 -0.82635 +137 ASP 174 THR 176 -0.79083 +138 LYS 175 ALA 177 -0.78046 +139 LYS 175 ILE 178 -0.36475 +140 THR 176 ILE 178 -0.89340 +141 THR 176 GLU 179 -0.37524 +142 ALA 177 GLU 179 -0.99076 +143 ALA 177 SER 180 -0.57775 +144 ILE 178 SER 180 -1.47640 +145 ILE 178 ALA 181 -0.64678 +146 GLU 179 ALA 181 -1.02119 +147 GLU 179 LEU 182 -0.40423 +148 SER 180 LEU 182 -0.97577 +149 SER 180 THR 183 -0.38703 +150 ALA 181 THR 183 -1.03106 +151 ALA 181 ALA 184 -0.47116 +152 LEU 182 ALA 184 -1.16565 +153 LEU 182 LEU 185 -0.51017 +154 THR 183 LEU 185 -1.15966 +155 THR 183 GLU 186 -0.43544 +156 ALA 184 GLU 186 -1.10428 +157 ALA 184 THR 187 -0.50365 +158 LEU 185 THR 187 -1.19350 +159 LEU 185 ALA 188 -0.49128 +160 GLU 186 ALA 188 -1.02236 +161 GLU 186 LEU 189 -0.36684 +162 THR 187 LEU 189 -1.16300 +163 ALA 188 LYS 190 -0.81443 +164 ASP 193 ALA 195 -1.06120 +165 ASP 193 ALA 196 -0.40390 +166 LYS 194 ALA 196 -1.05938 +167 LYS 194 ILE 197 -0.58650 +168 ALA 195 ILE 197 -1.36878 +169 ALA 195 GLU 198 -0.76215 +170 ALA 196 GLU 198 -1.32057 +171 ALA 196 ALA 199 -0.33250 +172 ILE 197 ALA 199 -0.64579 +173 ILE 197 LYS 200 -0.32319 +174 GLU 198 LYS 200 -0.92597 +175 GLU 198 MET 201 -0.39539 +176 ALA 199 MET 201 -1.08634 +177 ALA 199 GLN 202 -0.59433 +178 LYS 200 GLN 202 -2.32085 +179 LYS 200 GLU 203 -0.66351 +180 MET 201 GLU 203 -1.06891 +181 MET 201 LEU 204 -0.45653 +182 GLN 202 LEU 204 -1.21878 +183 GLN 202 ALA 205 -0.58286 +184 GLU 203 ALA 205 -1.16977 +185 GLU 203 GLN 206 -0.37003 +186 LEU 204 GLN 206 -0.96703 +187 LEU 204 VAL 207 -0.43171 +188 ALA 205 VAL 207 -0.73854 +189 SER 208 LYS 210 -0.86489 +190 SER 208 LEU 211 -0.32403 +191 GLN 209 LEU 211 -0.72812 +192 GLN 209 MET 212 -0.34464 +193 LYS 210 MET 212 -1.33094 +194 LYS 210 GLU 213 -0.49545 +195 LEU 211 GLU 213 -1.20898 +196 LEU 211 ILE 214 -0.64387 +197 MET 212 ILE 214 -1.23067 +198 MET 212 ALA 215 -0.53139 +199 GLU 213 ALA 215 -0.88535 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 95 99 114 110 +antiparallel beta 8 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.420859217561706 1 + roznica 0.422493975286905 1 + roznica 0.424118254275277 1 + roznica 0.425729368355810 1 + roznica 0.427324519989111 1 + roznica 0.428900809663756 1 + roznica 0.430455247106460 1 + roznica 0.431984764154990 1 + roznica 0.433486229152547 1 + roznica 0.434956462668620 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 ARG 58 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 ASP 90 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 SER 106 LYS 108 +189 ILE 114 ALA 116 +190 ILE 114 SER 117 +191 LYS 115 SER 117 +192 ALA 116 SER 118 +193 LEU 120 GLU 122 +194 LEU 120 ASP 123 +195 LEU 120 GLU 124 +196 ASN 121 ASP 123 +197 ASN 121 GLU 124 +198 ASN 121 ILE 125 +199 GLU 122 GLU 124 +200 GLU 122 ILE 125 +201 ASP 123 ILE 125 +202 ASP 123 GLN 126 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 ALA 136 ARG 140 +231 GLU 137 ASP 139 +232 GLU 137 ARG 140 +233 GLU 137 LYS 141 +234 ALA 138 ARG 140 +235 ALA 138 LYS 141 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 143 GLN 147 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 ASP 193 ILE 197 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -214.325515860770 + VDW energy between peptide-group centers: -360.179083447177 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60216 + 2 VAL 7 ASN 28 -0.64215 + 3 VAL 7 THR 29 -0.66674 + 4 THR 8 LYS 27 -0.31254 + 5 PRO 9 LYS 27 -0.40598 + 6 LEU 10 ALA 26 -0.49374 + 7 LEU 10 GLN 55 -0.48786 + 8 SER 11 ILE 25 -0.76644 + 9 SER 11 GLN 55 -0.96170 + 10 LEU 12 THR 23 -0.46425 + 11 LEU 12 LEU 24 -0.37946 + 12 LEU 12 LEU 54 -0.55039 + 13 GLY 13 THR 22 -0.31504 + 14 GLY 13 VAL 53 -0.47698 + 15 ILE 14 MET 21 -0.38682 + 16 GLU 15 GLY 19 -0.62107 + 17 GLU 15 VAL 20 -0.81248 + 18 THR 16 GLY 18 -1.81685 + 19 THR 16 LEU 221 -0.30112 + 20 GLY 19 ARG 60 -0.63667 + 21 VAL 20 LYS 59 -0.49388 + 22 VAL 20 ARG 60 -0.68886 + 23 ALA 26 ASN 28 -0.55082 + 24 PRO 32 ILE 91 -0.39059 + 25 THR 33 ASP 90 -0.48926 + 26 LYS 34 THR 88 -0.31591 + 27 LYS 34 PHE 89 -0.42288 + 28 HIS 35 THR 88 -0.44585 + 29 SER 36 VAL 87 -0.48727 + 30 PHE 39 ARG 219 -0.87044 + 31 THR 41 ARG 80 -0.31609 + 32 ALA 42 ARG 80 -0.37035 + 33 GLU 43 ASN 45 -0.54939 + 34 GLU 43 PRO 79 -0.99248 + 35 ASP 44 ALA 78 -0.30982 + 36 SER 47 ASP 73 -0.32313 + 37 SER 47 GLY 74 -0.39846 + 38 ALA 48 LEU 72 -0.41092 + 39 VAL 49 THR 223 -0.82435 + 40 SER 50 PHE 70 -0.63999 + 41 ILE 51 GLN 69 -0.74394 + 42 HIS 52 GLY 68 -0.66692 + 43 VAL 53 SER 66 -1.05009 + 44 LEU 54 ASN 64 -0.37020 + 45 LEU 54 LYS 65 -0.59880 + 46 ARG 60 ALA 62 -1.04345 + 47 ALA 61 ASP 63 -0.86202 + 48 ILE 85 ALA 101 -0.65694 + 49 ILE 85 LYS 102 -0.36950 + 50 PHE 89 HIS 98 -0.44100 + 51 ASP 90 LEU 97 -0.68438 + 52 ILE 91 GLY 95 -0.45821 + 53 ILE 91 ILE 96 -0.43786 + 54 ASP 92 ASP 94 -1.00608 + 55 ILE 96 ILE 114 -0.32658 + 56 LEU 97 THR 113 -0.50259 + 57 HIS 98 ILE 112 -0.54740 + 58 VAL 99 LYS 111 -0.47051 + 59 SER 100 GLU 109 -0.48097 + 60 SER 100 GLN 110 -0.43727 + 61 ALA 101 LYS 108 -0.37135 + 62 LYS 102 GLY 107 -0.65150 + 63 LYS 102 LYS 108 -0.31969 + 64 ASP 103 ASN 105 -0.77511 + 65 LYS 115 SER 117 -0.98513 + 66 LEU 120 GLU 124 -0.47198 + 67 ASN 121 ASP 123 -1.26704 + 68 ASN 121 GLU 124 -0.86266 + 69 GLU 122 GLU 124 -2.15068 + 70 GLU 122 ILE 125 -0.49091 + 71 ASP 123 ILE 125 -0.73408 + 72 ASP 123 GLN 126 -0.31812 + 73 GLU 124 GLN 126 -1.11212 + 74 GLU 124 LYS 127 -0.56419 + 75 ILE 125 LYS 127 -1.74661 + 76 ILE 125 MET 128 -0.44143 + 77 GLN 126 MET 128 -1.53341 + 78 GLN 126 VAL 129 -0.82530 + 79 LYS 127 VAL 129 -1.40022 + 80 LYS 127 ARG 130 -0.54001 + 81 MET 128 ARG 130 -0.80288 + 82 MET 128 ASP 131 -0.45455 + 83 VAL 129 ASP 131 -1.05449 + 84 ASP 131 GLU 133 -1.12708 + 85 ASP 131 ALA 134 -0.40523 + 86 ALA 132 ALA 134 -0.89834 + 87 ALA 132 ASN 135 -0.79489 + 88 GLU 133 ASN 135 -2.27854 + 89 ASN 135 GLU 137 -1.01173 + 90 ASN 135 ALA 138 -0.42021 + 91 ALA 136 ALA 138 -1.12972 + 92 ALA 136 ASP 139 -0.61228 + 93 GLU 137 ASP 139 -2.71139 + 94 GLU 137 ARG 140 -0.81311 + 95 ALA 138 ARG 140 -1.23386 + 96 ALA 138 LYS 141 -0.62616 + 97 ASP 139 LYS 141 -1.23214 + 98 ARG 140 PHE 142 -0.50806 + 99 ARG 140 GLU 143 -0.36409 +100 LYS 141 GLU 143 -1.40176 +101 LYS 141 GLU 144 -0.42946 +102 PHE 142 GLU 144 -0.90417 +103 PHE 142 LEU 145 -0.43822 +104 GLU 143 LEU 145 -2.02534 +105 GLU 143 VAL 146 -0.47599 +106 GLU 144 VAL 146 -0.69190 +107 GLU 144 GLN 147 -0.35460 +108 LEU 145 GLN 147 -1.14677 +109 VAL 146 THR 148 -0.59622 +110 VAL 146 ARG 149 -0.37986 +111 GLN 147 ARG 149 -1.11589 +112 GLN 147 ASN 150 -0.46272 +113 THR 148 ASN 150 -0.98155 +114 THR 148 GLN 151 -0.32527 +115 ARG 149 GLN 151 -1.78652 +116 ARG 149 GLY 152 -0.57937 +117 ASN 150 GLY 152 -1.07712 +118 ASN 150 ASP 153 -0.34330 +119 GLN 151 ASP 153 -1.13390 +120 GLN 151 HIS 154 -0.56372 +121 GLY 152 HIS 154 -2.14943 +122 GLY 152 LEU 155 -0.78609 +123 ASP 153 LEU 155 -1.21899 +124 ASP 153 LEU 156 -0.52797 +125 HIS 154 LEU 156 -1.00765 +126 HIS 154 HIS 157 -0.47490 +127 LEU 155 HIS 157 -0.88307 +128 LEU 155 SER 158 -0.51998 +129 LEU 156 SER 158 -1.09406 +130 LEU 156 THR 159 -0.60738 +131 HIS 157 THR 159 -1.01205 +132 SER 158 LYS 161 -0.32284 +133 THR 159 LYS 161 -1.08171 +134 THR 159 GLN 162 -0.30619 +135 ARG 160 GLN 162 -0.56047 +136 LYS 161 VAL 163 -1.50608 +137 LYS 161 GLU 164 -0.31762 +138 GLN 162 GLU 164 -0.53239 +139 VAL 163 GLU 165 -0.93386 +140 VAL 163 ALA 166 -0.45638 +141 GLU 164 ALA 166 -1.84142 +142 ALA 166 ASP 168 -1.07402 +143 ALA 166 LYS 169 -0.48139 +144 GLY 167 LYS 169 -0.73046 +145 PRO 171 ASP 173 -1.24579 +146 PRO 171 ASP 174 -0.62748 +147 ALA 172 ASP 174 -1.32776 +148 ALA 172 LYS 175 -0.44283 +149 ASP 173 LYS 175 -0.83036 +150 ASP 174 THR 176 -0.79389 +151 LYS 175 ALA 177 -0.77783 +152 LYS 175 ILE 178 -0.36447 +153 THR 176 ILE 178 -0.91302 +154 THR 176 GLU 179 -0.37759 +155 ALA 177 GLU 179 -0.98474 +156 ALA 177 SER 180 -0.58604 +157 ILE 178 SER 180 -1.52940 +158 ILE 178 ALA 181 -0.64783 +159 GLU 179 ALA 181 -1.00363 +160 GLU 179 LEU 182 -0.40106 +161 SER 180 LEU 182 -0.97734 +162 SER 180 THR 183 -0.38645 +163 ALA 181 THR 183 -1.05041 +164 ALA 181 ALA 184 -0.46942 +165 LEU 182 ALA 184 -1.15912 +166 LEU 182 LEU 185 -0.50859 +167 THR 183 LEU 185 -1.16721 +168 THR 183 GLU 186 -0.44048 +169 ALA 184 GLU 186 -1.13643 +170 ALA 184 THR 187 -0.51191 +171 LEU 185 THR 187 -1.20085 +172 LEU 185 ALA 188 -0.49159 +173 GLU 186 ALA 188 -1.01779 +174 GLU 186 LEU 189 -0.36500 +175 THR 187 LEU 189 -1.16421 +176 ALA 188 LYS 190 -0.81979 +177 ASP 193 ALA 195 -1.06301 +178 ASP 193 ALA 196 -0.40196 +179 LYS 194 ALA 196 -1.04322 +180 LYS 194 ILE 197 -0.58684 +181 ALA 195 ILE 197 -1.40935 +182 ALA 195 GLU 198 -0.79134 +183 ALA 196 GLU 198 -1.34212 +184 ALA 196 ALA 199 -0.33603 +185 ILE 197 ALA 199 -0.65201 +186 ILE 197 LYS 200 -0.31365 +187 GLU 198 LYS 200 -0.87711 +188 GLU 198 MET 201 -0.38161 +189 ALA 199 MET 201 -1.09604 +190 ALA 199 GLN 202 -0.59054 +191 LYS 200 GLN 202 -2.43346 +192 LYS 200 GLU 203 -0.68628 +193 MET 201 GLU 203 -1.09804 +194 MET 201 LEU 204 -0.46157 +195 GLN 202 LEU 204 -1.22445 +196 GLN 202 ALA 205 -0.57952 +197 GLU 203 ALA 205 -1.15853 +198 GLU 203 GLN 206 -0.37259 +199 LEU 204 GLN 206 -0.98635 +200 LEU 204 VAL 207 -0.43212 +201 ALA 205 VAL 207 -0.73921 +202 SER 208 LYS 210 -0.87125 +203 SER 208 LEU 211 -0.32235 +204 GLN 209 LEU 211 -0.72640 +205 GLN 209 MET 212 -0.34101 +206 LYS 210 MET 212 -1.31956 +207 LYS 210 GLU 213 -0.49622 +208 LEU 211 GLU 213 -1.21903 +209 LEU 211 ILE 214 -0.65364 +210 MET 212 ILE 214 -1.24647 +211 MET 212 ALA 215 -0.53321 +212 GLU 213 ALA 215 -0.87285 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60216 + 2 VAL 7 THR 29 -0.66674 + 3 PRO 9 LYS 27 -0.40598 + 4 LEU 10 ALA 26 -0.49374 + 5 SER 11 ILE 25 -0.76644 + 6 SER 11 GLN 55 -0.96170 + 7 LEU 12 THR 23 -0.46425 + 8 LEU 12 LEU 54 -0.55039 + 9 GLY 13 THR 22 -0.31504 + 10 GLY 13 VAL 53 -0.47698 + 11 ILE 14 MET 21 -0.38682 + 12 GLU 15 VAL 20 -0.81248 + 13 THR 16 GLY 18 -1.81685 + 14 THR 16 LEU 221 -0.30112 + 15 VAL 20 ARG 60 -0.68886 + 16 ALA 26 ASN 28 -0.55082 + 17 PRO 32 ILE 91 -0.39059 + 18 THR 33 ASP 90 -0.48926 + 19 LYS 34 PHE 89 -0.42288 + 20 HIS 35 THR 88 -0.44585 + 21 SER 36 VAL 87 -0.48727 + 22 PHE 39 ARG 219 -0.87044 + 23 ALA 42 ARG 80 -0.37035 + 24 GLU 43 ASN 45 -0.54939 + 25 GLU 43 PRO 79 -0.99248 + 26 ASP 44 ALA 78 -0.30982 + 27 SER 47 GLY 74 -0.39846 + 28 ALA 48 LEU 72 -0.41092 + 29 VAL 49 THR 223 -0.82435 + 30 SER 50 PHE 70 -0.63999 + 31 ILE 51 GLN 69 -0.74394 + 32 HIS 52 GLY 68 -0.66692 + 33 VAL 53 SER 66 -1.05009 + 34 LEU 54 LYS 65 -0.59880 + 35 ARG 60 ALA 62 -1.04345 + 36 ALA 61 ASP 63 -0.86202 + 37 ILE 85 ALA 101 -0.65694 + 38 PHE 89 HIS 98 -0.44100 + 39 ASP 90 LEU 97 -0.68438 + 40 ILE 91 GLY 95 -0.45821 + 41 ASP 92 ASP 94 -1.00608 + 42 ILE 96 ILE 114 -0.32658 + 43 LEU 97 THR 113 -0.50259 + 44 HIS 98 ILE 112 -0.54740 + 45 VAL 99 LYS 111 -0.47051 + 46 SER 100 GLU 109 -0.48097 + 47 ALA 101 LYS 108 -0.37135 + 48 LYS 102 GLY 107 -0.65150 + 49 ASP 103 ASN 105 -0.77511 + 50 LYS 115 SER 117 -0.98513 + 51 LEU 120 GLU 124 -0.47198 + 52 ASN 121 ASP 123 -1.26704 + 53 ASN 121 GLU 124 -0.86266 + 54 GLU 122 GLU 124 -2.15068 + 55 GLU 122 ILE 125 -0.49091 + 56 ASP 123 ILE 125 -0.73408 + 57 ASP 123 GLN 126 -0.31812 + 58 GLU 124 GLN 126 -1.11212 + 59 GLU 124 LYS 127 -0.56419 + 60 ILE 125 LYS 127 -1.74661 + 61 ILE 125 MET 128 -0.44143 + 62 GLN 126 MET 128 -1.53341 + 63 GLN 126 VAL 129 -0.82530 + 64 LYS 127 VAL 129 -1.40022 + 65 LYS 127 ARG 130 -0.54001 + 66 MET 128 ARG 130 -0.80288 + 67 MET 128 ASP 131 -0.45455 + 68 VAL 129 ASP 131 -1.05449 + 69 ASP 131 GLU 133 -1.12708 + 70 ASP 131 ALA 134 -0.40523 + 71 ALA 132 ALA 134 -0.89834 + 72 ALA 132 ASN 135 -0.79489 + 73 GLU 133 ASN 135 -2.27854 + 74 ASN 135 GLU 137 -1.01173 + 75 ASN 135 ALA 138 -0.42021 + 76 ALA 136 ALA 138 -1.12972 + 77 ALA 136 ASP 139 -0.61228 + 78 GLU 137 ASP 139 -2.71139 + 79 GLU 137 ARG 140 -0.81311 + 80 ALA 138 ARG 140 -1.23386 + 81 ALA 138 LYS 141 -0.62616 + 82 ASP 139 LYS 141 -1.23214 + 83 ARG 140 PHE 142 -0.50806 + 84 ARG 140 GLU 143 -0.36409 + 85 LYS 141 GLU 143 -1.40176 + 86 LYS 141 GLU 144 -0.42946 + 87 PHE 142 GLU 144 -0.90417 + 88 PHE 142 LEU 145 -0.43822 + 89 GLU 143 LEU 145 -2.02534 + 90 GLU 143 VAL 146 -0.47599 + 91 GLU 144 VAL 146 -0.69190 + 92 GLU 144 GLN 147 -0.35460 + 93 LEU 145 GLN 147 -1.14677 + 94 VAL 146 THR 148 -0.59622 + 95 VAL 146 ARG 149 -0.37986 + 96 GLN 147 ARG 149 -1.11589 + 97 GLN 147 ASN 150 -0.46272 + 98 THR 148 ASN 150 -0.98155 + 99 THR 148 GLN 151 -0.32527 +100 ARG 149 GLN 151 -1.78652 +101 ARG 149 GLY 152 -0.57937 +102 ASN 150 GLY 152 -1.07712 +103 ASN 150 ASP 153 -0.34330 +104 GLN 151 ASP 153 -1.13390 +105 GLN 151 HIS 154 -0.56372 +106 GLY 152 HIS 154 -2.14943 +107 GLY 152 LEU 155 -0.78609 +108 ASP 153 LEU 155 -1.21899 +109 ASP 153 LEU 156 -0.52797 +110 HIS 154 LEU 156 -1.00765 +111 HIS 154 HIS 157 -0.47490 +112 LEU 155 HIS 157 -0.88307 +113 LEU 155 SER 158 -0.51998 +114 LEU 156 SER 158 -1.09406 +115 LEU 156 THR 159 -0.60738 +116 HIS 157 THR 159 -1.01205 +117 SER 158 LYS 161 -0.32284 +118 THR 159 LYS 161 -1.08171 +119 THR 159 GLN 162 -0.30619 +120 ARG 160 GLN 162 -0.56047 +121 LYS 161 VAL 163 -1.50608 +122 LYS 161 GLU 164 -0.31762 +123 GLN 162 GLU 164 -0.53239 +124 VAL 163 GLU 165 -0.93386 +125 VAL 163 ALA 166 -0.45638 +126 GLU 164 ALA 166 -1.84142 +127 ALA 166 ASP 168 -1.07402 +128 ALA 166 LYS 169 -0.48139 +129 GLY 167 LYS 169 -0.73046 +130 PRO 171 ASP 173 -1.24579 +131 PRO 171 ASP 174 -0.62748 +132 ALA 172 ASP 174 -1.32776 +133 ALA 172 LYS 175 -0.44283 +134 ASP 173 LYS 175 -0.83036 +135 ASP 174 THR 176 -0.79389 +136 LYS 175 ALA 177 -0.77783 +137 LYS 175 ILE 178 -0.36447 +138 THR 176 ILE 178 -0.91302 +139 THR 176 GLU 179 -0.37759 +140 ALA 177 GLU 179 -0.98474 +141 ALA 177 SER 180 -0.58604 +142 ILE 178 SER 180 -1.52940 +143 ILE 178 ALA 181 -0.64783 +144 GLU 179 ALA 181 -1.00363 +145 GLU 179 LEU 182 -0.40106 +146 SER 180 LEU 182 -0.97734 +147 SER 180 THR 183 -0.38645 +148 ALA 181 THR 183 -1.05041 +149 ALA 181 ALA 184 -0.46942 +150 LEU 182 ALA 184 -1.15912 +151 LEU 182 LEU 185 -0.50859 +152 THR 183 LEU 185 -1.16721 +153 THR 183 GLU 186 -0.44048 +154 ALA 184 GLU 186 -1.13643 +155 ALA 184 THR 187 -0.51191 +156 LEU 185 THR 187 -1.20085 +157 LEU 185 ALA 188 -0.49159 +158 GLU 186 ALA 188 -1.01779 +159 GLU 186 LEU 189 -0.36500 +160 THR 187 LEU 189 -1.16421 +161 ALA 188 LYS 190 -0.81979 +162 ASP 193 ALA 195 -1.06301 +163 ASP 193 ALA 196 -0.40196 +164 LYS 194 ALA 196 -1.04322 +165 LYS 194 ILE 197 -0.58684 +166 ALA 195 ILE 197 -1.40935 +167 ALA 195 GLU 198 -0.79134 +168 ALA 196 GLU 198 -1.34212 +169 ALA 196 ALA 199 -0.33603 +170 ILE 197 ALA 199 -0.65201 +171 ILE 197 LYS 200 -0.31365 +172 GLU 198 LYS 200 -0.87711 +173 GLU 198 MET 201 -0.38161 +174 ALA 199 MET 201 -1.09604 +175 ALA 199 GLN 202 -0.59054 +176 LYS 200 GLN 202 -2.43346 +177 LYS 200 GLU 203 -0.68628 +178 MET 201 GLU 203 -1.09804 +179 MET 201 LEU 204 -0.46157 +180 GLN 202 LEU 204 -1.22445 +181 GLN 202 ALA 205 -0.57952 +182 GLU 203 ALA 205 -1.15853 +183 GLU 203 GLN 206 -0.37259 +184 LEU 204 GLN 206 -0.98635 +185 LEU 204 VAL 207 -0.43212 +186 ALA 205 VAL 207 -0.73921 +187 SER 208 LYS 210 -0.87125 +188 SER 208 LEU 211 -0.32235 +189 GLN 209 LEU 211 -0.72640 +190 GLN 209 MET 212 -0.34101 +191 LYS 210 MET 212 -1.31956 +192 LYS 210 GLU 213 -0.49622 +193 LEU 211 GLU 213 -1.21903 +194 LEU 211 ILE 214 -0.65364 +195 MET 212 ILE 214 -1.24647 +196 MET 212 ALA 215 -0.53321 +197 GLU 213 ALA 215 -0.87285 +Helix 1 121 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 95 99 114 110 +antiparallel beta 8 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 143 + helix 146 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.436392255780435 1 + roznica 0.437790383564057 1 + roznica 0.439147627867759 1 + roznica 0.440460794797735 1 + roznica 0.441726733888081 1 + roznica 0.442942357232164 1 + roznica 0.444104658374652 1 + roznica 0.445210730711952 1 + roznica 0.446257785194141 1 + roznica 0.447243167114271 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 ARG 58 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 LEU 72 GLY 74 +138 ILE 75 PRO 77 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 ASP 90 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 SER 106 LYS 108 +189 ILE 114 ALA 116 +190 ILE 114 SER 117 +191 LYS 115 SER 117 +192 ALA 116 SER 118 +193 LEU 120 GLU 122 +194 LEU 120 ASP 123 +195 LEU 120 GLU 124 +196 ASN 121 ASP 123 +197 ASN 121 GLU 124 +198 ASN 121 ILE 125 +199 GLU 122 GLU 124 +200 GLU 122 ILE 125 +201 ASP 123 ILE 125 +202 ASP 123 GLN 126 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 GLU 133 ALA 136 +226 ALA 134 ALA 136 +227 ASN 135 GLU 137 +228 ASN 135 ALA 138 +229 ALA 136 ALA 138 +230 ALA 136 ASP 139 +231 ALA 136 ARG 140 +232 GLU 137 ASP 139 +233 GLU 137 ARG 140 +234 GLU 137 LYS 141 +235 ALA 138 ARG 140 +236 ALA 138 LYS 141 +237 ASP 139 LYS 141 +238 ASP 139 PHE 142 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 143 GLN 147 +248 GLU 144 VAL 146 +249 GLU 144 GLN 147 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 ASP 193 ILE 197 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -215.201075658914 + VDW energy between peptide-group centers: -350.414258471202 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.59295 + 2 VAL 7 ASN 28 -0.63526 + 3 VAL 7 THR 29 -0.67112 + 4 THR 8 LYS 27 -0.30494 + 5 PRO 9 LYS 27 -0.40385 + 6 LEU 10 ALA 26 -0.49200 + 7 LEU 10 GLN 55 -0.49404 + 8 SER 11 ILE 25 -0.75190 + 9 SER 11 GLN 55 -0.96701 + 10 LEU 12 THR 23 -0.45290 + 11 LEU 12 LEU 24 -0.37680 + 12 LEU 12 LEU 54 -0.56158 + 13 GLY 13 THR 22 -0.32108 + 14 GLY 13 VAL 53 -0.49394 + 15 ILE 14 MET 21 -0.38507 + 16 GLU 15 GLY 19 -0.58636 + 17 GLU 15 VAL 20 -0.81744 + 18 THR 16 GLY 18 -1.76180 + 19 THR 16 LEU 221 -0.30213 + 20 GLY 19 ARG 60 -0.63496 + 21 VAL 20 LYS 59 -0.49300 + 22 VAL 20 ARG 60 -0.67706 + 23 ALA 26 ASN 28 -0.55252 + 24 PRO 32 ILE 91 -0.38321 + 25 THR 33 ASP 90 -0.48775 + 26 LYS 34 THR 88 -0.31429 + 27 LYS 34 PHE 89 -0.41830 + 28 HIS 35 THR 88 -0.44210 + 29 SER 36 VAL 87 -0.49056 + 30 PHE 39 ARG 219 -0.86994 + 31 THR 41 ARG 80 -0.31285 + 32 ALA 42 ARG 80 -0.38914 + 33 GLU 43 ASN 45 -0.55068 + 34 GLU 43 PRO 79 -1.06030 + 35 ASP 44 ALA 78 -0.31071 + 36 SER 47 ASP 73 -0.32563 + 37 SER 47 GLY 74 -0.40546 + 38 ALA 48 LEU 72 -0.42580 + 39 VAL 49 THR 223 -0.83481 + 40 SER 50 PHE 70 -0.63554 + 41 ILE 51 GLN 69 -0.74888 + 42 HIS 52 GLY 68 -0.64893 + 43 VAL 53 SER 66 -1.02260 + 44 LEU 54 ASN 64 -0.36430 + 45 LEU 54 LYS 65 -0.59773 + 46 ARG 60 ALA 62 -1.04855 + 47 ALA 61 ASP 63 -0.85714 + 48 ILE 85 ALA 101 -0.64470 + 49 ILE 85 LYS 102 -0.35812 + 50 PHE 89 HIS 98 -0.43490 + 51 ASP 90 LEU 97 -0.68005 + 52 ILE 91 GLY 95 -0.45932 + 53 ILE 91 ILE 96 -0.43821 + 54 ASP 92 ASP 94 -1.01163 + 55 ILE 96 ILE 114 -0.32386 + 56 LEU 97 THR 113 -0.50225 + 57 HIS 98 ILE 112 -0.54765 + 58 VAL 99 LYS 111 -0.47583 + 59 SER 100 GLU 109 -0.47606 + 60 SER 100 GLN 110 -0.45236 + 61 ALA 101 LYS 108 -0.36401 + 62 LYS 102 GLY 107 -0.63351 + 63 LYS 102 LYS 108 -0.31790 + 64 ASP 103 ASN 105 -0.77446 + 65 LYS 115 SER 117 -0.99271 + 66 LEU 120 GLU 124 -0.48273 + 67 ASN 121 ASP 123 -1.27113 + 68 ASN 121 GLU 124 -0.91237 + 69 GLU 122 GLU 124 -2.31686 + 70 GLU 122 ILE 125 -0.49699 + 71 ASP 123 ILE 125 -0.70991 + 72 ASP 123 GLN 126 -0.30571 + 73 GLU 124 GLN 126 -1.04302 + 74 GLU 124 LYS 127 -0.57088 + 75 ILE 125 LYS 127 -1.84168 + 76 ILE 125 MET 128 -0.43916 + 77 GLN 126 MET 128 -1.59754 + 78 GLN 126 VAL 129 -0.84707 + 79 LYS 127 VAL 129 -1.30372 + 80 LYS 127 ARG 130 -0.52447 + 81 MET 128 ARG 130 -0.80346 + 82 MET 128 ASP 131 -0.45411 + 83 VAL 129 ASP 131 -1.04440 + 84 ASP 131 GLU 133 -1.07132 + 85 ASP 131 ALA 134 -0.39310 + 86 ALA 132 ALA 134 -0.86853 + 87 ALA 132 ASN 135 -0.84034 + 88 GLU 133 ASN 135 -2.55770 + 89 ASN 135 GLU 137 -0.95842 + 90 ASN 135 ALA 138 -0.40863 + 91 ALA 136 ALA 138 -1.11267 + 92 ALA 136 ASP 139 -0.61173 + 93 GLU 137 ASP 139 -2.86899 + 94 GLU 137 ARG 140 -0.83698 + 95 ALA 138 ARG 140 -1.23382 + 96 ALA 138 LYS 141 -0.63589 + 97 ASP 139 LYS 141 -1.21913 + 98 ARG 140 GLU 143 -0.35377 + 99 LYS 141 GLU 143 -1.33766 +100 LYS 141 GLU 144 -0.43148 +101 PHE 142 GLU 144 -0.91371 +102 PHE 142 LEU 145 -0.44202 +103 GLU 143 LEU 145 -2.17633 +104 GLU 143 VAL 146 -0.48596 +105 GLU 144 VAL 146 -0.66121 +106 GLU 144 GLN 147 -0.35150 +107 LEU 145 GLN 147 -1.14393 +108 VAL 146 THR 148 -0.57171 +109 VAL 146 ARG 149 -0.36028 +110 GLN 147 ARG 149 -1.03556 +111 GLN 147 ASN 150 -0.45539 +112 THR 148 ASN 150 -0.97991 +113 THR 148 GLN 151 -0.32450 +114 ARG 149 GLN 151 -1.99194 +115 ARG 149 GLY 152 -0.61536 +116 ASN 150 GLY 152 -1.06858 +117 ASN 150 ASP 153 -0.33415 +118 GLN 151 ASP 153 -1.11661 +119 GLN 151 HIS 154 -0.54642 +120 GLY 152 HIS 154 -2.16804 +121 GLY 152 LEU 155 -0.78105 +122 ASP 153 LEU 155 -1.22635 +123 ASP 153 LEU 156 -0.53264 +124 HIS 154 LEU 156 -1.00996 +125 HIS 154 HIS 157 -0.47860 +126 LEU 155 HIS 157 -0.89291 +127 LEU 155 SER 158 -0.52133 +128 LEU 156 SER 158 -1.09085 +129 LEU 156 THR 159 -0.61101 +130 HIS 157 THR 159 -0.99069 +131 SER 158 LYS 161 -0.30896 +132 THR 159 LYS 161 -1.05328 +133 THR 159 GLN 162 -0.30765 +134 ARG 160 GLN 162 -0.54821 +135 LYS 161 VAL 163 -1.60665 +136 LYS 161 GLU 164 -0.31179 +137 VAL 163 GLU 165 -0.88411 +138 VAL 163 ALA 166 -0.44744 +139 GLU 164 ALA 166 -1.90732 +140 ALA 166 ASP 168 -1.08988 +141 ALA 166 LYS 169 -0.49552 +142 GLY 167 LYS 169 -0.74460 +143 PRO 171 ASP 173 -1.26250 +144 PRO 171 ASP 174 -0.63051 +145 ALA 172 ASP 174 -1.33101 +146 ALA 172 LYS 175 -0.44494 +147 ASP 173 LYS 175 -0.83787 +148 ASP 174 THR 176 -0.79521 +149 LYS 175 ALA 177 -0.77643 +150 LYS 175 ILE 178 -0.36418 +151 THR 176 ILE 178 -0.93211 +152 THR 176 GLU 179 -0.37972 +153 ALA 177 GLU 179 -0.97906 +154 ALA 177 SER 180 -0.59367 +155 ILE 178 SER 180 -1.58054 +156 ILE 178 ALA 181 -0.64821 +157 GLU 179 ALA 181 -0.98910 +158 GLU 179 LEU 182 -0.39879 +159 SER 180 LEU 182 -0.97932 +160 SER 180 THR 183 -0.38623 +161 ALA 181 THR 183 -1.06981 +162 ALA 181 ALA 184 -0.46801 +163 LEU 182 ALA 184 -1.15416 +164 LEU 182 LEU 185 -0.50687 +165 THR 183 LEU 185 -1.17249 +166 THR 183 GLU 186 -0.44474 +167 ALA 184 GLU 186 -1.16787 +168 ALA 184 THR 187 -0.52058 +169 LEU 185 THR 187 -1.20978 +170 LEU 185 ALA 188 -0.49362 +171 GLU 186 ALA 188 -1.01838 +172 GLU 186 LEU 189 -0.36347 +173 THR 187 LEU 189 -1.16092 +174 ALA 188 LYS 190 -0.82144 +175 ASP 193 ALA 195 -1.06261 +176 ASP 193 ALA 196 -0.40104 +177 LYS 194 ALA 196 -1.03652 +178 LYS 194 ILE 197 -0.58712 +179 ALA 195 ILE 197 -1.45338 +180 ALA 195 GLU 198 -0.81761 +181 ALA 196 GLU 198 -1.36021 +182 ALA 196 ALA 199 -0.34094 +183 ILE 197 ALA 199 -0.66296 +184 ILE 197 LYS 200 -0.30779 +185 GLU 198 LYS 200 -0.84541 +186 GLU 198 MET 201 -0.37110 +187 ALA 199 MET 201 -1.09762 +188 ALA 199 GLN 202 -0.58299 +189 LYS 200 GLN 202 -2.52518 +190 LYS 200 GLU 203 -0.70349 +191 MET 201 GLU 203 -1.12658 +192 MET 201 LEU 204 -0.46740 +193 GLN 202 LEU 204 -1.23637 +194 GLN 202 ALA 205 -0.57764 +195 GLU 203 ALA 205 -1.15135 +196 GLU 203 GLN 206 -0.37533 +197 LEU 204 GLN 206 -1.00485 +198 LEU 204 VAL 207 -0.43232 +199 ALA 205 VAL 207 -0.74252 +200 SER 208 LYS 210 -0.87883 +201 SER 208 LEU 211 -0.32224 +202 GLN 209 LEU 211 -0.72923 +203 GLN 209 MET 212 -0.33829 +204 LYS 210 MET 212 -1.30450 +205 LYS 210 GLU 213 -0.49556 +206 LEU 211 GLU 213 -1.22736 +207 LEU 211 ILE 214 -0.66131 +208 MET 212 ILE 214 -1.26034 +209 MET 212 ALA 215 -0.53606 +210 GLU 213 ALA 215 -0.86630 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.59295 + 2 VAL 7 THR 29 -0.67112 + 3 PRO 9 LYS 27 -0.40385 + 4 LEU 10 ALA 26 -0.49200 + 5 SER 11 ILE 25 -0.75190 + 6 SER 11 GLN 55 -0.96701 + 7 LEU 12 THR 23 -0.45290 + 8 LEU 12 LEU 54 -0.56158 + 9 GLY 13 THR 22 -0.32108 + 10 GLY 13 VAL 53 -0.49394 + 11 ILE 14 MET 21 -0.38507 + 12 GLU 15 VAL 20 -0.81744 + 13 THR 16 GLY 18 -1.76180 + 14 THR 16 LEU 221 -0.30213 + 15 VAL 20 ARG 60 -0.67706 + 16 ALA 26 ASN 28 -0.55252 + 17 PRO 32 ILE 91 -0.38321 + 18 THR 33 ASP 90 -0.48775 + 19 LYS 34 PHE 89 -0.41830 + 20 HIS 35 THR 88 -0.44210 + 21 SER 36 VAL 87 -0.49056 + 22 PHE 39 ARG 219 -0.86994 + 23 ALA 42 ARG 80 -0.38914 + 24 GLU 43 ASN 45 -0.55068 + 25 GLU 43 PRO 79 -1.06030 + 26 ASP 44 ALA 78 -0.31071 + 27 SER 47 GLY 74 -0.40546 + 28 ALA 48 LEU 72 -0.42580 + 29 VAL 49 THR 223 -0.83481 + 30 SER 50 PHE 70 -0.63554 + 31 ILE 51 GLN 69 -0.74888 + 32 HIS 52 GLY 68 -0.64893 + 33 VAL 53 SER 66 -1.02260 + 34 LEU 54 LYS 65 -0.59773 + 35 ARG 60 ALA 62 -1.04855 + 36 ALA 61 ASP 63 -0.85714 + 37 ILE 85 ALA 101 -0.64470 + 38 PHE 89 HIS 98 -0.43490 + 39 ASP 90 LEU 97 -0.68005 + 40 ILE 91 GLY 95 -0.45932 + 41 ASP 92 ASP 94 -1.01163 + 42 ILE 96 ILE 114 -0.32386 + 43 LEU 97 THR 113 -0.50225 + 44 HIS 98 ILE 112 -0.54765 + 45 VAL 99 LYS 111 -0.47583 + 46 SER 100 GLU 109 -0.47606 + 47 ALA 101 LYS 108 -0.36401 + 48 LYS 102 GLY 107 -0.63351 + 49 ASP 103 ASN 105 -0.77446 + 50 LYS 115 SER 117 -0.99271 + 51 LEU 120 GLU 124 -0.48273 + 52 ASN 121 ASP 123 -1.27113 + 53 ASN 121 GLU 124 -0.91237 + 54 GLU 122 GLU 124 -2.31686 + 55 GLU 122 ILE 125 -0.49699 + 56 ASP 123 ILE 125 -0.70991 + 57 ASP 123 GLN 126 -0.30571 + 58 GLU 124 GLN 126 -1.04302 + 59 GLU 124 LYS 127 -0.57088 + 60 ILE 125 LYS 127 -1.84168 + 61 ILE 125 MET 128 -0.43916 + 62 GLN 126 MET 128 -1.59754 + 63 GLN 126 VAL 129 -0.84707 + 64 LYS 127 VAL 129 -1.30372 + 65 LYS 127 ARG 130 -0.52447 + 66 MET 128 ARG 130 -0.80346 + 67 MET 128 ASP 131 -0.45411 + 68 VAL 129 ASP 131 -1.04440 + 69 ASP 131 GLU 133 -1.07132 + 70 ASP 131 ALA 134 -0.39310 + 71 ALA 132 ALA 134 -0.86853 + 72 ALA 132 ASN 135 -0.84034 + 73 GLU 133 ASN 135 -2.55770 + 74 ASN 135 GLU 137 -0.95842 + 75 ASN 135 ALA 138 -0.40863 + 76 ALA 136 ALA 138 -1.11267 + 77 ALA 136 ASP 139 -0.61173 + 78 GLU 137 ASP 139 -2.86899 + 79 GLU 137 ARG 140 -0.83698 + 80 ALA 138 ARG 140 -1.23382 + 81 ALA 138 LYS 141 -0.63589 + 82 ASP 139 LYS 141 -1.21913 + 83 ARG 140 GLU 143 -0.35377 + 84 LYS 141 GLU 143 -1.33766 + 85 LYS 141 GLU 144 -0.43148 + 86 PHE 142 GLU 144 -0.91371 + 87 PHE 142 LEU 145 -0.44202 + 88 GLU 143 LEU 145 -2.17633 + 89 GLU 143 VAL 146 -0.48596 + 90 GLU 144 VAL 146 -0.66121 + 91 GLU 144 GLN 147 -0.35150 + 92 LEU 145 GLN 147 -1.14393 + 93 VAL 146 THR 148 -0.57171 + 94 VAL 146 ARG 149 -0.36028 + 95 GLN 147 ARG 149 -1.03556 + 96 GLN 147 ASN 150 -0.45539 + 97 THR 148 ASN 150 -0.97991 + 98 THR 148 GLN 151 -0.32450 + 99 ARG 149 GLN 151 -1.99194 +100 ARG 149 GLY 152 -0.61536 +101 ASN 150 GLY 152 -1.06858 +102 ASN 150 ASP 153 -0.33415 +103 GLN 151 ASP 153 -1.11661 +104 GLN 151 HIS 154 -0.54642 +105 GLY 152 HIS 154 -2.16804 +106 GLY 152 LEU 155 -0.78105 +107 ASP 153 LEU 155 -1.22635 +108 ASP 153 LEU 156 -0.53264 +109 HIS 154 LEU 156 -1.00996 +110 HIS 154 HIS 157 -0.47860 +111 LEU 155 HIS 157 -0.89291 +112 LEU 155 SER 158 -0.52133 +113 LEU 156 SER 158 -1.09085 +114 LEU 156 THR 159 -0.61101 +115 HIS 157 THR 159 -0.99069 +116 SER 158 LYS 161 -0.30896 +117 THR 159 LYS 161 -1.05328 +118 THR 159 GLN 162 -0.30765 +119 ARG 160 GLN 162 -0.54821 +120 LYS 161 VAL 163 -1.60665 +121 LYS 161 GLU 164 -0.31179 +122 VAL 163 GLU 165 -0.88411 +123 VAL 163 ALA 166 -0.44744 +124 GLU 164 ALA 166 -1.90732 +125 ALA 166 ASP 168 -1.08988 +126 ALA 166 LYS 169 -0.49552 +127 GLY 167 LYS 169 -0.74460 +128 PRO 171 ASP 173 -1.26250 +129 PRO 171 ASP 174 -0.63051 +130 ALA 172 ASP 174 -1.33101 +131 ALA 172 LYS 175 -0.44494 +132 ASP 173 LYS 175 -0.83787 +133 ASP 174 THR 176 -0.79521 +134 LYS 175 ALA 177 -0.77643 +135 LYS 175 ILE 178 -0.36418 +136 THR 176 ILE 178 -0.93211 +137 THR 176 GLU 179 -0.37972 +138 ALA 177 GLU 179 -0.97906 +139 ALA 177 SER 180 -0.59367 +140 ILE 178 SER 180 -1.58054 +141 ILE 178 ALA 181 -0.64821 +142 GLU 179 ALA 181 -0.98910 +143 GLU 179 LEU 182 -0.39879 +144 SER 180 LEU 182 -0.97932 +145 SER 180 THR 183 -0.38623 +146 ALA 181 THR 183 -1.06981 +147 ALA 181 ALA 184 -0.46801 +148 LEU 182 ALA 184 -1.15416 +149 LEU 182 LEU 185 -0.50687 +150 THR 183 LEU 185 -1.17249 +151 THR 183 GLU 186 -0.44474 +152 ALA 184 GLU 186 -1.16787 +153 ALA 184 THR 187 -0.52058 +154 LEU 185 THR 187 -1.20978 +155 LEU 185 ALA 188 -0.49362 +156 GLU 186 ALA 188 -1.01838 +157 GLU 186 LEU 189 -0.36347 +158 THR 187 LEU 189 -1.16092 +159 ALA 188 LYS 190 -0.82144 +160 ASP 193 ALA 195 -1.06261 +161 ASP 193 ALA 196 -0.40104 +162 LYS 194 ALA 196 -1.03652 +163 LYS 194 ILE 197 -0.58712 +164 ALA 195 ILE 197 -1.45338 +165 ALA 195 GLU 198 -0.81761 +166 ALA 196 GLU 198 -1.36021 +167 ALA 196 ALA 199 -0.34094 +168 ILE 197 ALA 199 -0.66296 +169 ILE 197 LYS 200 -0.30779 +170 GLU 198 LYS 200 -0.84541 +171 GLU 198 MET 201 -0.37110 +172 ALA 199 MET 201 -1.09762 +173 ALA 199 GLN 202 -0.58299 +174 LYS 200 GLN 202 -2.52518 +175 LYS 200 GLU 203 -0.70349 +176 MET 201 GLU 203 -1.12658 +177 MET 201 LEU 204 -0.46740 +178 GLN 202 LEU 204 -1.23637 +179 GLN 202 ALA 205 -0.57764 +180 GLU 203 ALA 205 -1.15135 +181 GLU 203 GLN 206 -0.37533 +182 LEU 204 GLN 206 -1.00485 +183 LEU 204 VAL 207 -0.43232 +184 ALA 205 VAL 207 -0.74252 +185 SER 208 LYS 210 -0.87883 +186 SER 208 LEU 211 -0.32224 +187 GLN 209 LEU 211 -0.72923 +188 GLN 209 MET 212 -0.33829 +189 LYS 210 MET 212 -1.30450 +190 LYS 210 GLU 213 -0.49556 +191 LEU 211 GLU 213 -1.22736 +192 LEU 211 ILE 214 -0.66131 +193 MET 212 ILE 214 -1.26034 +194 MET 212 ALA 215 -0.53606 +195 GLU 213 ALA 215 -0.86630 +Helix 1 121 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 95 99 114 110 +antiparallel beta 8 99 102 109 106 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 96 100 115 111 + beta 100 103 110 107 + helix 122 133 + helix 136 143 + helix 146 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.448163303710508 1 + roznica 0.449016927954847 1 + roznica 0.449801877430882 1 + roznica 0.450516178700643 1 + roznica 0.451158057202204 1 + roznica 0.451725945533903 1 + roznica 0.452218490103910 1 + roznica 0.452634556198762 1 + roznica 0.452973231516382 1 +Velocities reset to random values, time 3.00 +Momenta zeroed out, time 3.00 + roznica 0.453204671671297 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 ILE 51 + 39 ILE 14 HIS 52 + 40 GLU 15 GLY 18 + 41 GLU 15 GLY 19 + 42 GLU 15 VAL 20 + 43 GLU 15 MET 21 + 44 GLU 15 LEU 221 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 GLY 19 ALA 61 + 53 VAL 20 ARG 58 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 PRO 79 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 ALA 78 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 ASP 90 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 GLU 133 ALA 136 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 ALA 136 ARG 140 +231 GLU 137 ASP 139 +232 GLU 137 ARG 140 +233 GLU 137 LYS 141 +234 ALA 138 ARG 140 +235 ALA 138 LYS 141 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 ARG 140 GLU 144 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 143 GLN 147 +248 GLU 144 VAL 146 +249 GLU 144 GLN 147 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 ASP 193 ILE 197 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -215.621598773488 + VDW energy between peptide-group centers: -345.217909996687 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.58591 + 2 VAL 7 ASN 28 -0.62725 + 3 VAL 7 THR 29 -0.67426 + 4 PRO 9 LYS 27 -0.40182 + 5 LEU 10 ALA 26 -0.48744 + 6 LEU 10 GLN 55 -0.50054 + 7 LEU 10 GLY 56 -0.30255 + 8 SER 11 ILE 25 -0.73778 + 9 SER 11 GLN 55 -0.96969 + 10 LEU 12 THR 23 -0.44107 + 11 LEU 12 LEU 24 -0.37586 + 12 LEU 12 LEU 54 -0.57720 + 13 GLY 13 THR 22 -0.32644 + 14 GLY 13 VAL 53 -0.51137 + 15 ILE 14 MET 21 -0.37844 + 16 GLU 15 GLY 19 -0.54816 + 17 GLU 15 VAL 20 -0.83293 + 18 THR 16 GLY 18 -1.69986 + 19 GLY 19 ARG 60 -0.63761 + 20 VAL 20 LYS 59 -0.48941 + 21 VAL 20 ARG 60 -0.66695 + 22 ALA 26 ASN 28 -0.55464 + 23 PRO 32 ILE 91 -0.37895 + 24 THR 33 ASP 90 -0.48708 + 25 LYS 34 THR 88 -0.31290 + 26 LYS 34 PHE 89 -0.41583 + 27 HIS 35 THR 88 -0.44197 + 28 SER 36 VAL 87 -0.49090 + 29 PHE 39 ARG 219 -0.86911 + 30 THR 41 ARG 80 -0.31112 + 31 ALA 42 ARG 80 -0.39596 + 32 GLU 43 ASN 45 -0.55938 + 33 GLU 43 PRO 79 -1.07990 + 34 ASP 44 ALA 78 -0.31116 + 35 SER 47 ASP 73 -0.32820 + 36 SER 47 GLY 74 -0.40990 + 37 ALA 48 LEU 72 -0.43913 + 38 VAL 49 THR 223 -0.83945 + 39 SER 50 PHE 70 -0.63661 + 40 ILE 51 GLN 69 -0.75583 + 41 HIS 52 GLY 68 -0.63149 + 42 VAL 53 SER 66 -0.99570 + 43 LEU 54 ASN 64 -0.35803 + 44 LEU 54 LYS 65 -0.59738 + 45 GLN 55 ASN 64 -0.30097 + 46 ARG 60 ALA 62 -1.05140 + 47 ALA 61 ASP 63 -0.85371 + 48 ILE 85 ALA 101 -0.62893 + 49 ILE 85 LYS 102 -0.34213 + 50 PHE 89 HIS 98 -0.43086 + 51 ASP 90 LEU 97 -0.67518 + 52 ILE 91 GLY 95 -0.45762 + 53 ILE 91 ILE 96 -0.43883 + 54 ASP 92 ASP 94 -1.00818 + 55 ILE 96 ILE 114 -0.32340 + 56 LEU 97 THR 113 -0.49960 + 57 HIS 98 ILE 112 -0.55159 + 58 VAL 99 LYS 111 -0.47739 + 59 SER 100 GLU 109 -0.46365 + 60 SER 100 GLN 110 -0.47459 + 61 ALA 101 LYS 108 -0.35903 + 62 LYS 102 GLY 107 -0.61719 + 63 LYS 102 LYS 108 -0.31630 + 64 ASP 103 ASN 105 -0.76065 + 65 LYS 115 SER 117 -0.99381 + 66 LEU 120 GLU 124 -0.48817 + 67 ASN 121 ASP 123 -1.27025 + 68 ASN 121 GLU 124 -0.92910 + 69 GLU 122 GLU 124 -2.39407 + 70 GLU 122 ILE 125 -0.49929 + 71 ASP 123 ILE 125 -0.70261 + 72 ASP 123 GLN 126 -0.30124 + 73 GLU 124 GLN 126 -1.00980 + 74 GLU 124 LYS 127 -0.57806 + 75 ILE 125 LYS 127 -1.91239 + 76 ILE 125 MET 128 -0.43982 + 77 GLN 126 MET 128 -1.64547 + 78 GLN 126 VAL 129 -0.86151 + 79 LYS 127 VAL 129 -1.25183 + 80 LYS 127 ARG 130 -0.51674 + 81 MET 128 ARG 130 -0.81329 + 82 MET 128 ASP 131 -0.45202 + 83 VAL 129 ASP 131 -1.02532 + 84 ASP 131 GLU 133 -1.05376 + 85 ASP 131 ALA 134 -0.38686 + 86 ALA 132 ALA 134 -0.84665 + 87 ALA 132 ASN 135 -0.85870 + 88 GLU 133 ASN 135 -2.69883 + 89 ASN 135 GLU 137 -0.94200 + 90 ASN 135 ALA 138 -0.40522 + 91 ALA 136 ALA 138 -1.09440 + 92 ALA 136 ASP 139 -0.60971 + 93 GLU 137 ASP 139 -2.90938 + 94 GLU 137 ARG 140 -0.84027 + 95 ALA 138 ARG 140 -1.23913 + 96 ALA 138 LYS 141 -0.64129 + 97 ASP 139 LYS 141 -1.20108 + 98 ARG 140 PHE 142 -0.50163 + 99 ARG 140 GLU 143 -0.35060 +100 LYS 141 GLU 143 -1.29280 +101 LYS 141 GLU 144 -0.43407 +102 PHE 142 GLU 144 -0.92504 +103 PHE 142 LEU 145 -0.44446 +104 GLU 143 LEU 145 -2.25327 +105 GLU 143 VAL 146 -0.48912 +106 GLU 144 VAL 146 -0.63999 +107 GLU 144 GLN 147 -0.34803 +108 LEU 145 GLN 147 -1.12863 +109 VAL 146 THR 148 -0.55161 +110 VAL 146 ARG 149 -0.34618 +111 GLN 147 ARG 149 -0.97716 +112 GLN 147 ASN 150 -0.45028 +113 THR 148 ASN 150 -0.97107 +114 THR 148 GLN 151 -0.32342 +115 ARG 149 GLN 151 -2.15565 +116 ARG 149 GLY 152 -0.64161 +117 ASN 150 GLY 152 -1.05777 +118 ASN 150 ASP 153 -0.32642 +119 GLN 151 ASP 153 -1.10312 +120 GLN 151 HIS 154 -0.53144 +121 GLY 152 HIS 154 -2.17565 +122 GLY 152 LEU 155 -0.77639 +123 ASP 153 LEU 155 -1.23496 +124 ASP 153 LEU 156 -0.53797 +125 HIS 154 LEU 156 -1.01452 +126 HIS 154 HIS 157 -0.48339 +127 LEU 155 HIS 157 -0.90319 +128 LEU 155 SER 158 -0.52175 +129 LEU 156 SER 158 -1.07988 +130 LEU 156 THR 159 -0.60610 +131 HIS 157 THR 159 -0.96869 +132 SER 158 LYS 161 -0.30425 +133 THR 159 LYS 161 -1.04451 +134 THR 159 GLN 162 -0.31047 +135 ARG 160 GLN 162 -0.54128 +136 LYS 161 VAL 163 -1.65439 +137 LYS 161 GLU 164 -0.30643 +138 VAL 163 GLU 165 -0.85197 +139 VAL 163 ALA 166 -0.44027 +140 GLU 164 ALA 166 -1.93203 +141 ALA 166 ASP 168 -1.10442 +142 ALA 166 LYS 169 -0.50566 +143 GLY 167 LYS 169 -0.75413 +144 PRO 171 ASP 173 -1.27828 +145 PRO 171 ASP 174 -0.63328 +146 ALA 172 ASP 174 -1.33177 +147 ALA 172 LYS 175 -0.44755 +148 ASP 173 LYS 175 -0.84589 +149 ASP 174 THR 176 -0.79524 +150 LYS 175 ALA 177 -0.77758 +151 LYS 175 ILE 178 -0.36435 +152 THR 176 ILE 178 -0.94508 +153 THR 176 GLU 179 -0.38102 +154 ALA 177 GLU 179 -0.97498 +155 ALA 177 SER 180 -0.59856 +156 ILE 178 SER 180 -1.61753 +157 ILE 178 ALA 181 -0.64810 +158 GLU 179 ALA 181 -0.98057 +159 GLU 179 LEU 182 -0.39759 +160 SER 180 LEU 182 -0.98233 +161 SER 180 THR 183 -0.38653 +162 ALA 181 THR 183 -1.08502 +163 ALA 181 ALA 184 -0.46669 +164 LEU 182 ALA 184 -1.15264 +165 LEU 182 LEU 185 -0.50533 +166 THR 183 LEU 185 -1.17496 +167 THR 183 GLU 186 -0.44810 +168 ALA 184 GLU 186 -1.19412 +169 ALA 184 THR 187 -0.52887 +170 LEU 185 THR 187 -1.21989 +171 LEU 185 ALA 188 -0.49750 +172 GLU 186 ALA 188 -1.02380 +173 GLU 186 LEU 189 -0.36256 +174 THR 187 LEU 189 -1.15391 +175 ALA 188 LYS 190 -0.81853 +176 ASP 193 ALA 195 -1.05915 +177 ASP 193 ALA 196 -0.40153 +178 LYS 194 ALA 196 -1.03995 +179 LYS 194 ILE 197 -0.58780 +180 ALA 195 ILE 197 -1.49319 +181 ALA 195 GLU 198 -0.83722 +182 ALA 196 GLU 198 -1.37279 +183 ALA 196 ALA 199 -0.34668 +184 ILE 197 ALA 199 -0.67566 +185 ILE 197 LYS 200 -0.30625 +186 GLU 198 LYS 200 -0.83547 +187 GLU 198 MET 201 -0.36475 +188 ALA 199 MET 201 -1.08703 +189 ALA 199 GLN 202 -0.57318 +190 LYS 200 GLN 202 -2.57187 +191 LYS 200 GLU 203 -0.71216 +192 MET 201 GLU 203 -1.15201 +193 MET 201 LEU 204 -0.47417 +194 GLN 202 LEU 204 -1.25269 +195 GLN 202 ALA 205 -0.57836 +196 GLU 203 ALA 205 -1.15094 +197 GLU 203 GLN 206 -0.37756 +198 LEU 204 GLN 206 -1.01919 +199 LEU 204 VAL 207 -0.43288 +200 ALA 205 VAL 207 -0.74770 +201 SER 208 LYS 210 -0.88556 +202 SER 208 LEU 211 -0.32335 +203 GLN 209 LEU 211 -0.73613 +204 GLN 209 MET 212 -0.33671 +205 LYS 210 MET 212 -1.28887 +206 LYS 210 GLU 213 -0.49348 +207 LEU 211 GLU 213 -1.23236 +208 LEU 211 ILE 214 -0.66632 +209 MET 212 ILE 214 -1.27333 +210 MET 212 ALA 215 -0.54008 +211 GLU 213 ALA 215 -0.86608 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.58591 + 2 VAL 7 THR 29 -0.67426 + 3 PRO 9 LYS 27 -0.40182 + 4 LEU 10 ALA 26 -0.48744 + 5 LEU 10 GLY 56 -0.30255 + 6 SER 11 ILE 25 -0.73778 + 7 SER 11 GLN 55 -0.96969 + 8 LEU 12 THR 23 -0.44107 + 9 LEU 12 LEU 54 -0.57720 + 10 GLY 13 THR 22 -0.32644 + 11 GLY 13 VAL 53 -0.51137 + 12 ILE 14 MET 21 -0.37844 + 13 GLU 15 VAL 20 -0.83293 + 14 THR 16 GLY 18 -1.69986 + 15 VAL 20 ARG 60 -0.66695 + 16 ALA 26 ASN 28 -0.55464 + 17 PRO 32 ILE 91 -0.37895 + 18 THR 33 ASP 90 -0.48708 + 19 LYS 34 PHE 89 -0.41583 + 20 HIS 35 THR 88 -0.44197 + 21 SER 36 VAL 87 -0.49090 + 22 PHE 39 ARG 219 -0.86911 + 23 ALA 42 ARG 80 -0.39596 + 24 GLU 43 ASN 45 -0.55938 + 25 GLU 43 PRO 79 -1.07990 + 26 ASP 44 ALA 78 -0.31116 + 27 SER 47 GLY 74 -0.40990 + 28 ALA 48 LEU 72 -0.43913 + 29 VAL 49 THR 223 -0.83945 + 30 SER 50 PHE 70 -0.63661 + 31 ILE 51 GLN 69 -0.75583 + 32 HIS 52 GLY 68 -0.63149 + 33 VAL 53 SER 66 -0.99570 + 34 LEU 54 LYS 65 -0.59738 + 35 GLN 55 ASN 64 -0.30097 + 36 ARG 60 ALA 62 -1.05140 + 37 ALA 61 ASP 63 -0.85371 + 38 ILE 85 ALA 101 -0.62893 + 39 PHE 89 HIS 98 -0.43086 + 40 ASP 90 LEU 97 -0.67518 + 41 ILE 91 GLY 95 -0.45762 + 42 ASP 92 ASP 94 -1.00818 + 43 ILE 96 ILE 114 -0.32340 + 44 LEU 97 THR 113 -0.49960 + 45 HIS 98 ILE 112 -0.55159 + 46 VAL 99 LYS 111 -0.47739 + 47 SER 100 GLN 110 -0.47459 + 48 ALA 101 LYS 108 -0.35903 + 49 LYS 102 GLY 107 -0.61719 + 50 ASP 103 ASN 105 -0.76065 + 51 LYS 115 SER 117 -0.99381 + 52 LEU 120 GLU 124 -0.48817 + 53 ASN 121 ASP 123 -1.27025 + 54 ASN 121 GLU 124 -0.92910 + 55 GLU 122 GLU 124 -2.39407 + 56 GLU 122 ILE 125 -0.49929 + 57 ASP 123 ILE 125 -0.70261 + 58 ASP 123 GLN 126 -0.30124 + 59 GLU 124 GLN 126 -1.00980 + 60 GLU 124 LYS 127 -0.57806 + 61 ILE 125 LYS 127 -1.91239 + 62 ILE 125 MET 128 -0.43982 + 63 GLN 126 MET 128 -1.64547 + 64 GLN 126 VAL 129 -0.86151 + 65 LYS 127 VAL 129 -1.25183 + 66 LYS 127 ARG 130 -0.51674 + 67 MET 128 ARG 130 -0.81329 + 68 MET 128 ASP 131 -0.45202 + 69 VAL 129 ASP 131 -1.02532 + 70 ASP 131 GLU 133 -1.05376 + 71 ASP 131 ALA 134 -0.38686 + 72 ALA 132 ALA 134 -0.84665 + 73 ALA 132 ASN 135 -0.85870 + 74 GLU 133 ASN 135 -2.69883 + 75 ASN 135 GLU 137 -0.94200 + 76 ASN 135 ALA 138 -0.40522 + 77 ALA 136 ALA 138 -1.09440 + 78 ALA 136 ASP 139 -0.60971 + 79 GLU 137 ASP 139 -2.90938 + 80 GLU 137 ARG 140 -0.84027 + 81 ALA 138 ARG 140 -1.23913 + 82 ALA 138 LYS 141 -0.64129 + 83 ASP 139 LYS 141 -1.20108 + 84 ARG 140 PHE 142 -0.50163 + 85 ARG 140 GLU 143 -0.35060 + 86 LYS 141 GLU 143 -1.29280 + 87 LYS 141 GLU 144 -0.43407 + 88 PHE 142 GLU 144 -0.92504 + 89 PHE 142 LEU 145 -0.44446 + 90 GLU 143 LEU 145 -2.25327 + 91 GLU 143 VAL 146 -0.48912 + 92 GLU 144 VAL 146 -0.63999 + 93 GLU 144 GLN 147 -0.34803 + 94 LEU 145 GLN 147 -1.12863 + 95 VAL 146 THR 148 -0.55161 + 96 VAL 146 ARG 149 -0.34618 + 97 GLN 147 ARG 149 -0.97716 + 98 GLN 147 ASN 150 -0.45028 + 99 THR 148 ASN 150 -0.97107 +100 THR 148 GLN 151 -0.32342 +101 ARG 149 GLN 151 -2.15565 +102 ARG 149 GLY 152 -0.64161 +103 ASN 150 GLY 152 -1.05777 +104 ASN 150 ASP 153 -0.32642 +105 GLN 151 ASP 153 -1.10312 +106 GLN 151 HIS 154 -0.53144 +107 GLY 152 HIS 154 -2.17565 +108 GLY 152 LEU 155 -0.77639 +109 ASP 153 LEU 155 -1.23496 +110 ASP 153 LEU 156 -0.53797 +111 HIS 154 LEU 156 -1.01452 +112 HIS 154 HIS 157 -0.48339 +113 LEU 155 HIS 157 -0.90319 +114 LEU 155 SER 158 -0.52175 +115 LEU 156 SER 158 -1.07988 +116 LEU 156 THR 159 -0.60610 +117 HIS 157 THR 159 -0.96869 +118 SER 158 LYS 161 -0.30425 +119 THR 159 LYS 161 -1.04451 +120 THR 159 GLN 162 -0.31047 +121 ARG 160 GLN 162 -0.54128 +122 LYS 161 VAL 163 -1.65439 +123 LYS 161 GLU 164 -0.30643 +124 VAL 163 GLU 165 -0.85197 +125 VAL 163 ALA 166 -0.44027 +126 GLU 164 ALA 166 -1.93203 +127 ALA 166 ASP 168 -1.10442 +128 ALA 166 LYS 169 -0.50566 +129 GLY 167 LYS 169 -0.75413 +130 PRO 171 ASP 173 -1.27828 +131 PRO 171 ASP 174 -0.63328 +132 ALA 172 ASP 174 -1.33177 +133 ALA 172 LYS 175 -0.44755 +134 ASP 173 LYS 175 -0.84589 +135 ASP 174 THR 176 -0.79524 +136 LYS 175 ALA 177 -0.77758 +137 LYS 175 ILE 178 -0.36435 +138 THR 176 ILE 178 -0.94508 +139 THR 176 GLU 179 -0.38102 +140 ALA 177 GLU 179 -0.97498 +141 ALA 177 SER 180 -0.59856 +142 ILE 178 SER 180 -1.61753 +143 ILE 178 ALA 181 -0.64810 +144 GLU 179 ALA 181 -0.98057 +145 GLU 179 LEU 182 -0.39759 +146 SER 180 LEU 182 -0.98233 +147 SER 180 THR 183 -0.38653 +148 ALA 181 THR 183 -1.08502 +149 ALA 181 ALA 184 -0.46669 +150 LEU 182 ALA 184 -1.15264 +151 LEU 182 LEU 185 -0.50533 +152 THR 183 LEU 185 -1.17496 +153 THR 183 GLU 186 -0.44810 +154 ALA 184 GLU 186 -1.19412 +155 ALA 184 THR 187 -0.52887 +156 LEU 185 THR 187 -1.21989 +157 LEU 185 ALA 188 -0.49750 +158 GLU 186 ALA 188 -1.02380 +159 GLU 186 LEU 189 -0.36256 +160 THR 187 LEU 189 -1.15391 +161 ALA 188 LYS 190 -0.81853 +162 ASP 193 ALA 195 -1.05915 +163 ASP 193 ALA 196 -0.40153 +164 LYS 194 ALA 196 -1.03995 +165 LYS 194 ILE 197 -0.58780 +166 ALA 195 ILE 197 -1.49319 +167 ALA 195 GLU 198 -0.83722 +168 ALA 196 GLU 198 -1.37279 +169 ALA 196 ALA 199 -0.34668 +170 ILE 197 ALA 199 -0.67566 +171 ILE 197 LYS 200 -0.30625 +172 GLU 198 LYS 200 -0.83547 +173 GLU 198 MET 201 -0.36475 +174 ALA 199 MET 201 -1.08703 +175 ALA 199 GLN 202 -0.57318 +176 LYS 200 GLN 202 -2.57187 +177 LYS 200 GLU 203 -0.71216 +178 MET 201 GLU 203 -1.15201 +179 MET 201 LEU 204 -0.47417 +180 GLN 202 LEU 204 -1.25269 +181 GLN 202 ALA 205 -0.57836 +182 GLU 203 ALA 205 -1.15094 +183 GLU 203 GLN 206 -0.37756 +184 LEU 204 GLN 206 -1.01919 +185 LEU 204 VAL 207 -0.43288 +186 ALA 205 VAL 207 -0.74770 +187 SER 208 LYS 210 -0.88556 +188 SER 208 LEU 211 -0.32335 +189 GLN 209 LEU 211 -0.73613 +190 GLN 209 MET 212 -0.33671 +191 LYS 210 MET 212 -1.28887 +192 LYS 210 GLU 213 -0.49348 +193 LEU 211 GLU 213 -1.23236 +194 LEU 211 ILE 214 -0.66632 +195 MET 212 ILE 214 -1.27333 +196 MET 212 ALA 215 -0.54008 +197 GLU 213 ALA 215 -0.86608 +Helix 1 121 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 143 + helix 146 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.453090716674086 1 + roznica 0.452889813312338 1 + roznica 0.452602645412762 1 + roznica 0.452230289571796 1 + roznica 0.451774191792607 1 + roznica 0.451236128138099 1 + roznica 0.450618164014256 1 + roznica 0.449922617960326 1 + roznica 0.449152030373184 1 + roznica 0.448309135868231 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 ARG 58 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 ALA 78 + 95 GLU 43 PRO 79 + 96 GLU 43 ARG 80 + 97 ASP 44 GLN 46 + 98 ASP 44 PRO 77 + 99 ASP 44 ALA 78 +100 ASP 44 PRO 79 +101 ASN 45 SER 47 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 ASP 90 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 SER 106 LYS 108 +189 ILE 114 ALA 116 +190 ILE 114 SER 117 +191 LYS 115 SER 117 +192 ALA 116 SER 118 +193 LEU 120 GLU 122 +194 LEU 120 ASP 123 +195 LEU 120 GLU 124 +196 ASN 121 ASP 123 +197 ASN 121 GLU 124 +198 ASN 121 ILE 125 +199 GLU 122 GLU 124 +200 GLU 122 ILE 125 +201 ASP 123 ILE 125 +202 ASP 123 GLN 126 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 GLU 133 ALA 136 +226 ALA 134 ALA 136 +227 ASN 135 GLU 137 +228 ASN 135 ALA 138 +229 ALA 136 ALA 138 +230 ALA 136 ASP 139 +231 ALA 136 ARG 140 +232 GLU 137 ASP 139 +233 GLU 137 ARG 140 +234 GLU 137 LYS 141 +235 ALA 138 ARG 140 +236 ALA 138 LYS 141 +237 ASP 139 LYS 141 +238 ASP 139 PHE 142 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 143 GLN 147 +248 GLU 144 VAL 146 +249 GLU 144 GLN 147 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 ASP 193 ILE 197 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -215.364835520177 + VDW energy between peptide-group centers: -348.806487983366 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.59299 + 2 VAL 7 ASN 28 -0.63244 + 3 VAL 7 THR 29 -0.67426 + 4 PRO 9 LYS 27 -0.40189 + 5 LEU 10 ALA 26 -0.48483 + 6 LEU 10 GLN 55 -0.50377 + 7 LEU 10 GLY 56 -0.30292 + 8 SER 11 ILE 25 -0.73017 + 9 SER 11 GLN 55 -0.97131 + 10 LEU 12 THR 23 -0.44193 + 11 LEU 12 LEU 24 -0.37804 + 12 LEU 12 LEU 54 -0.58116 + 13 GLY 13 THR 22 -0.33002 + 14 GLY 13 VAL 53 -0.51023 + 15 ILE 14 MET 21 -0.37805 + 16 GLU 15 GLY 19 -0.54899 + 17 GLU 15 VAL 20 -0.83943 + 18 THR 16 GLY 18 -1.70213 + 19 GLY 19 ARG 60 -0.64117 + 20 VAL 20 LYS 59 -0.48834 + 21 VAL 20 ARG 60 -0.66903 + 22 ALA 26 ASN 28 -0.55910 + 23 PRO 32 ILE 91 -0.37506 + 24 THR 33 ASP 90 -0.48836 + 25 LYS 34 THR 88 -0.31500 + 26 LYS 34 PHE 89 -0.41848 + 27 HIS 35 THR 88 -0.44093 + 28 SER 36 VAL 87 -0.48966 + 29 PHE 39 ARG 219 -0.87956 + 30 THR 41 ARG 80 -0.31140 + 31 ALA 42 ARG 80 -0.38963 + 32 GLU 43 ASN 45 -0.56342 + 33 GLU 43 PRO 79 -1.06065 + 34 ASP 44 ALA 78 -0.31178 + 35 SER 47 ASP 73 -0.32658 + 36 SER 47 GLY 74 -0.40852 + 37 ALA 48 LEU 72 -0.43811 + 38 VAL 49 THR 223 -0.83563 + 39 SER 50 PHE 70 -0.63659 + 40 ILE 51 GLN 69 -0.75541 + 41 HIS 52 GLY 68 -0.63212 + 42 VAL 53 SER 66 -0.99852 + 43 LEU 54 ASN 64 -0.35857 + 44 LEU 54 LYS 65 -0.60138 + 45 GLN 55 ASN 64 -0.30101 + 46 ARG 60 ALA 62 -1.05238 + 47 ALA 61 ASP 63 -0.85862 + 48 ILE 85 ALA 101 -0.62298 + 49 ILE 85 LYS 102 -0.34200 + 50 PHE 89 HIS 98 -0.43173 + 51 ASP 90 LEU 97 -0.67450 + 52 ILE 91 GLY 95 -0.46150 + 53 ILE 91 ILE 96 -0.43888 + 54 ASP 92 ASP 94 -1.01085 + 55 ILE 96 ILE 114 -0.32567 + 56 LEU 97 THR 113 -0.49938 + 57 HIS 98 ILE 112 -0.55434 + 58 VAL 99 LYS 111 -0.47900 + 59 SER 100 GLU 109 -0.46042 + 60 SER 100 GLN 110 -0.47942 + 61 ALA 101 LYS 108 -0.35643 + 62 LYS 102 GLY 107 -0.61783 + 63 LYS 102 LYS 108 -0.31739 + 64 ASP 103 ASN 105 -0.74673 + 65 LYS 115 SER 117 -0.98551 + 66 LEU 120 GLU 124 -0.48274 + 67 ASN 121 ASP 123 -1.24079 + 68 ASN 121 GLU 124 -0.90167 + 69 GLU 122 GLU 124 -2.32048 + 70 GLU 122 ILE 125 -0.49747 + 71 ASP 123 ILE 125 -0.71162 + 72 ASP 123 GLN 126 -0.30669 + 73 GLU 124 GLN 126 -1.03396 + 74 GLU 124 LYS 127 -0.58103 + 75 ILE 125 LYS 127 -1.89122 + 76 ILE 125 MET 128 -0.44168 + 77 GLN 126 MET 128 -1.63884 + 78 GLN 126 VAL 129 -0.85222 + 79 LYS 127 VAL 129 -1.26636 + 80 LYS 127 ARG 130 -0.51999 + 81 MET 128 ARG 130 -0.82116 + 82 MET 128 ASP 131 -0.45183 + 83 VAL 129 ASP 131 -1.02736 + 84 ASP 131 GLU 133 -1.07881 + 85 ASP 131 ALA 134 -0.39293 + 86 ALA 132 ALA 134 -0.86357 + 87 ALA 132 ASN 135 -0.85303 + 88 GLU 133 ASN 135 -2.63062 + 89 ASN 135 GLU 137 -0.94271 + 90 ASN 135 ALA 138 -0.40724 + 91 ALA 136 ALA 138 -1.10268 + 92 ALA 136 ASP 139 -0.61463 + 93 GLU 137 ASP 139 -2.84787 + 94 GLU 137 ARG 140 -0.83886 + 95 ALA 138 ARG 140 -1.25545 + 96 ALA 138 LYS 141 -0.64267 + 97 ASP 139 LYS 141 -1.19518 + 98 ARG 140 PHE 142 -0.50489 + 99 ARG 140 GLU 143 -0.35422 +100 LYS 141 GLU 143 -1.30711 +101 LYS 141 GLU 144 -0.43279 +102 PHE 142 GLU 144 -0.92063 +103 PHE 142 LEU 145 -0.44431 +104 GLU 143 LEU 145 -2.19782 +105 GLU 143 VAL 146 -0.48553 +106 GLU 144 VAL 146 -0.64668 +107 GLU 144 GLN 147 -0.34916 +108 LEU 145 GLN 147 -1.12608 +109 VAL 146 THR 148 -0.55917 +110 VAL 146 ARG 149 -0.35037 +111 GLN 147 ARG 149 -0.98843 +112 GLN 147 ASN 150 -0.45138 +113 THR 148 ASN 150 -0.97445 +114 THR 148 GLN 151 -0.32495 +115 ARG 149 GLN 151 -2.13206 +116 ARG 149 GLY 152 -0.64177 +117 ASN 150 GLY 152 -1.06884 +118 ASN 150 ASP 153 -0.32908 +119 GLN 151 ASP 153 -1.10470 +120 GLN 151 HIS 154 -0.53350 +121 GLY 152 HIS 154 -2.14216 +122 GLY 152 LEU 155 -0.77250 +123 ASP 153 LEU 155 -1.22940 +124 ASP 153 LEU 156 -0.53335 +125 HIS 154 LEU 156 -1.00854 +126 HIS 154 HIS 157 -0.48600 +127 LEU 155 HIS 157 -0.90936 +128 LEU 155 SER 158 -0.52369 +129 LEU 156 SER 158 -1.07660 +130 LEU 156 THR 159 -0.60397 +131 HIS 157 THR 159 -0.97475 +132 SER 158 LYS 161 -0.30629 +133 THR 159 LYS 161 -1.05531 +134 THR 159 GLN 162 -0.31054 +135 ARG 160 GLN 162 -0.54299 +136 LYS 161 VAL 163 -1.61140 +137 LYS 161 GLU 164 -0.30810 +138 VAL 163 GLU 165 -0.86701 +139 VAL 163 ALA 166 -0.44406 +140 GLU 164 ALA 166 -1.93455 +141 ALA 166 ASP 168 -1.08500 +142 ALA 166 LYS 169 -0.49922 +143 GLY 167 LYS 169 -0.74902 +144 PRO 171 ASP 173 -1.27621 +145 PRO 171 ASP 174 -0.63079 +146 ALA 172 ASP 174 -1.32552 +147 ALA 172 LYS 175 -0.44893 +148 ASP 173 LYS 175 -0.85167 +149 ASP 174 THR 176 -0.79721 +150 LYS 175 ALA 177 -0.77139 +151 LYS 175 ILE 178 -0.36436 +152 THR 176 ILE 178 -0.94874 +153 THR 176 GLU 179 -0.38340 +154 ALA 177 GLU 179 -0.98048 +155 ALA 177 SER 180 -0.59908 +156 ILE 178 SER 180 -1.60719 +157 ILE 178 ALA 181 -0.64901 +158 GLU 179 ALA 181 -0.98156 +159 GLU 179 LEU 182 -0.39741 +160 SER 180 LEU 182 -0.98545 +161 SER 180 THR 183 -0.38613 +162 ALA 181 THR 183 -1.07849 +163 ALA 181 ALA 184 -0.46464 +164 LEU 182 ALA 184 -1.15193 +165 LEU 182 LEU 185 -0.50447 +166 THR 183 LEU 185 -1.17570 +167 THR 183 GLU 186 -0.44649 +168 ALA 184 GLU 186 -1.18326 +169 ALA 184 THR 187 -0.53145 +170 LEU 185 THR 187 -1.22793 +171 LEU 185 ALA 188 -0.49841 +172 GLU 186 ALA 188 -1.02341 +173 GLU 186 LEU 189 -0.36107 +174 THR 187 LEU 189 -1.15003 +175 ALA 188 LYS 190 -0.81034 +176 ASP 193 ALA 195 -1.06407 +177 ASP 193 ALA 196 -0.40243 +178 LYS 194 ALA 196 -1.03779 +179 LYS 194 ILE 197 -0.58881 +180 ALA 195 ILE 197 -1.49747 +181 ALA 195 GLU 198 -0.83906 +182 ALA 196 GLU 198 -1.37427 +183 ALA 196 ALA 199 -0.34668 +184 ILE 197 ALA 199 -0.67404 +185 ILE 197 LYS 200 -0.30790 +186 GLU 198 LYS 200 -0.84543 +187 GLU 198 MET 201 -0.36407 +188 ALA 199 MET 201 -1.07100 +189 ALA 199 GLN 202 -0.56809 +190 LYS 200 GLN 202 -2.52593 +191 LYS 200 GLU 203 -0.70693 +192 MET 201 GLU 203 -1.15033 +193 MET 201 LEU 204 -0.47477 +194 GLN 202 LEU 204 -1.24836 +195 GLN 202 ALA 205 -0.58371 +196 GLU 203 ALA 205 -1.16062 +197 GLU 203 GLN 206 -0.38105 +198 LEU 204 GLN 206 -1.01711 +199 LEU 204 VAL 207 -0.43247 +200 ALA 205 VAL 207 -0.74366 +201 SER 208 LYS 210 -0.88939 +202 SER 208 LEU 211 -0.32577 +203 GLN 209 LEU 211 -0.74329 +204 GLN 209 MET 212 -0.33678 +205 LYS 210 MET 212 -1.29207 +206 LYS 210 GLU 213 -0.49287 +207 LEU 211 GLU 213 -1.22880 +208 LEU 211 ILE 214 -0.66232 +209 MET 212 ILE 214 -1.27792 +210 MET 212 ALA 215 -0.54053 +211 GLU 213 ALA 215 -0.86811 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.59299 + 2 VAL 7 THR 29 -0.67426 + 3 PRO 9 LYS 27 -0.40189 + 4 LEU 10 ALA 26 -0.48483 + 5 LEU 10 GLY 56 -0.30292 + 6 SER 11 ILE 25 -0.73017 + 7 SER 11 GLN 55 -0.97131 + 8 LEU 12 THR 23 -0.44193 + 9 LEU 12 LEU 54 -0.58116 + 10 GLY 13 THR 22 -0.33002 + 11 GLY 13 VAL 53 -0.51023 + 12 ILE 14 MET 21 -0.37805 + 13 GLU 15 VAL 20 -0.83943 + 14 THR 16 GLY 18 -1.70213 + 15 VAL 20 ARG 60 -0.66903 + 16 ALA 26 ASN 28 -0.55910 + 17 PRO 32 ILE 91 -0.37506 + 18 THR 33 ASP 90 -0.48836 + 19 LYS 34 PHE 89 -0.41848 + 20 HIS 35 THR 88 -0.44093 + 21 SER 36 VAL 87 -0.48966 + 22 PHE 39 ARG 219 -0.87956 + 23 ALA 42 ARG 80 -0.38963 + 24 GLU 43 ASN 45 -0.56342 + 25 GLU 43 PRO 79 -1.06065 + 26 ASP 44 ALA 78 -0.31178 + 27 SER 47 GLY 74 -0.40852 + 28 ALA 48 LEU 72 -0.43811 + 29 VAL 49 THR 223 -0.83563 + 30 SER 50 PHE 70 -0.63659 + 31 ILE 51 GLN 69 -0.75541 + 32 HIS 52 GLY 68 -0.63212 + 33 VAL 53 SER 66 -0.99852 + 34 LEU 54 LYS 65 -0.60138 + 35 GLN 55 ASN 64 -0.30101 + 36 ARG 60 ALA 62 -1.05238 + 37 ALA 61 ASP 63 -0.85862 + 38 ILE 85 ALA 101 -0.62298 + 39 PHE 89 HIS 98 -0.43173 + 40 ASP 90 LEU 97 -0.67450 + 41 ILE 91 GLY 95 -0.46150 + 42 ASP 92 ASP 94 -1.01085 + 43 ILE 96 ILE 114 -0.32567 + 44 LEU 97 THR 113 -0.49938 + 45 HIS 98 ILE 112 -0.55434 + 46 VAL 99 LYS 111 -0.47900 + 47 SER 100 GLN 110 -0.47942 + 48 ALA 101 LYS 108 -0.35643 + 49 LYS 102 GLY 107 -0.61783 + 50 ASP 103 ASN 105 -0.74673 + 51 LYS 115 SER 117 -0.98551 + 52 LEU 120 GLU 124 -0.48274 + 53 ASN 121 ASP 123 -1.24079 + 54 ASN 121 GLU 124 -0.90167 + 55 GLU 122 GLU 124 -2.32048 + 56 GLU 122 ILE 125 -0.49747 + 57 ASP 123 ILE 125 -0.71162 + 58 ASP 123 GLN 126 -0.30669 + 59 GLU 124 GLN 126 -1.03396 + 60 GLU 124 LYS 127 -0.58103 + 61 ILE 125 LYS 127 -1.89122 + 62 ILE 125 MET 128 -0.44168 + 63 GLN 126 MET 128 -1.63884 + 64 GLN 126 VAL 129 -0.85222 + 65 LYS 127 VAL 129 -1.26636 + 66 LYS 127 ARG 130 -0.51999 + 67 MET 128 ARG 130 -0.82116 + 68 MET 128 ASP 131 -0.45183 + 69 VAL 129 ASP 131 -1.02736 + 70 ASP 131 GLU 133 -1.07881 + 71 ASP 131 ALA 134 -0.39293 + 72 ALA 132 ALA 134 -0.86357 + 73 ALA 132 ASN 135 -0.85303 + 74 GLU 133 ASN 135 -2.63062 + 75 ASN 135 GLU 137 -0.94271 + 76 ASN 135 ALA 138 -0.40724 + 77 ALA 136 ALA 138 -1.10268 + 78 ALA 136 ASP 139 -0.61463 + 79 GLU 137 ASP 139 -2.84787 + 80 GLU 137 ARG 140 -0.83886 + 81 ALA 138 ARG 140 -1.25545 + 82 ALA 138 LYS 141 -0.64267 + 83 ASP 139 LYS 141 -1.19518 + 84 ARG 140 PHE 142 -0.50489 + 85 ARG 140 GLU 143 -0.35422 + 86 LYS 141 GLU 143 -1.30711 + 87 LYS 141 GLU 144 -0.43279 + 88 PHE 142 GLU 144 -0.92063 + 89 PHE 142 LEU 145 -0.44431 + 90 GLU 143 LEU 145 -2.19782 + 91 GLU 143 VAL 146 -0.48553 + 92 GLU 144 VAL 146 -0.64668 + 93 GLU 144 GLN 147 -0.34916 + 94 LEU 145 GLN 147 -1.12608 + 95 VAL 146 THR 148 -0.55917 + 96 VAL 146 ARG 149 -0.35037 + 97 GLN 147 ARG 149 -0.98843 + 98 GLN 147 ASN 150 -0.45138 + 99 THR 148 ASN 150 -0.97445 +100 THR 148 GLN 151 -0.32495 +101 ARG 149 GLN 151 -2.13206 +102 ARG 149 GLY 152 -0.64177 +103 ASN 150 GLY 152 -1.06884 +104 ASN 150 ASP 153 -0.32908 +105 GLN 151 ASP 153 -1.10470 +106 GLN 151 HIS 154 -0.53350 +107 GLY 152 HIS 154 -2.14216 +108 GLY 152 LEU 155 -0.77250 +109 ASP 153 LEU 155 -1.22940 +110 ASP 153 LEU 156 -0.53335 +111 HIS 154 LEU 156 -1.00854 +112 HIS 154 HIS 157 -0.48600 +113 LEU 155 HIS 157 -0.90936 +114 LEU 155 SER 158 -0.52369 +115 LEU 156 SER 158 -1.07660 +116 LEU 156 THR 159 -0.60397 +117 HIS 157 THR 159 -0.97475 +118 SER 158 LYS 161 -0.30629 +119 THR 159 LYS 161 -1.05531 +120 THR 159 GLN 162 -0.31054 +121 ARG 160 GLN 162 -0.54299 +122 LYS 161 VAL 163 -1.61140 +123 LYS 161 GLU 164 -0.30810 +124 VAL 163 GLU 165 -0.86701 +125 VAL 163 ALA 166 -0.44406 +126 GLU 164 ALA 166 -1.93455 +127 ALA 166 ASP 168 -1.08500 +128 ALA 166 LYS 169 -0.49922 +129 GLY 167 LYS 169 -0.74902 +130 PRO 171 ASP 173 -1.27621 +131 PRO 171 ASP 174 -0.63079 +132 ALA 172 ASP 174 -1.32552 +133 ALA 172 LYS 175 -0.44893 +134 ASP 173 LYS 175 -0.85167 +135 ASP 174 THR 176 -0.79721 +136 LYS 175 ALA 177 -0.77139 +137 LYS 175 ILE 178 -0.36436 +138 THR 176 ILE 178 -0.94874 +139 THR 176 GLU 179 -0.38340 +140 ALA 177 GLU 179 -0.98048 +141 ALA 177 SER 180 -0.59908 +142 ILE 178 SER 180 -1.60719 +143 ILE 178 ALA 181 -0.64901 +144 GLU 179 ALA 181 -0.98156 +145 GLU 179 LEU 182 -0.39741 +146 SER 180 LEU 182 -0.98545 +147 SER 180 THR 183 -0.38613 +148 ALA 181 THR 183 -1.07849 +149 ALA 181 ALA 184 -0.46464 +150 LEU 182 ALA 184 -1.15193 +151 LEU 182 LEU 185 -0.50447 +152 THR 183 LEU 185 -1.17570 +153 THR 183 GLU 186 -0.44649 +154 ALA 184 GLU 186 -1.18326 +155 ALA 184 THR 187 -0.53145 +156 LEU 185 THR 187 -1.22793 +157 LEU 185 ALA 188 -0.49841 +158 GLU 186 ALA 188 -1.02341 +159 GLU 186 LEU 189 -0.36107 +160 THR 187 LEU 189 -1.15003 +161 ALA 188 LYS 190 -0.81034 +162 ASP 193 ALA 195 -1.06407 +163 ASP 193 ALA 196 -0.40243 +164 LYS 194 ALA 196 -1.03779 +165 LYS 194 ILE 197 -0.58881 +166 ALA 195 ILE 197 -1.49747 +167 ALA 195 GLU 198 -0.83906 +168 ALA 196 GLU 198 -1.37427 +169 ALA 196 ALA 199 -0.34668 +170 ILE 197 ALA 199 -0.67404 +171 ILE 197 LYS 200 -0.30790 +172 GLU 198 LYS 200 -0.84543 +173 GLU 198 MET 201 -0.36407 +174 ALA 199 MET 201 -1.07100 +175 ALA 199 GLN 202 -0.56809 +176 LYS 200 GLN 202 -2.52593 +177 LYS 200 GLU 203 -0.70693 +178 MET 201 GLU 203 -1.15033 +179 MET 201 LEU 204 -0.47477 +180 GLN 202 LEU 204 -1.24836 +181 GLN 202 ALA 205 -0.58371 +182 GLU 203 ALA 205 -1.16062 +183 GLU 203 GLN 206 -0.38105 +184 LEU 204 GLN 206 -1.01711 +185 LEU 204 VAL 207 -0.43247 +186 ALA 205 VAL 207 -0.74366 +187 SER 208 LYS 210 -0.88939 +188 SER 208 LEU 211 -0.32577 +189 GLN 209 LEU 211 -0.74329 +190 GLN 209 MET 212 -0.33678 +191 LYS 210 MET 212 -1.29207 +192 LYS 210 GLU 213 -0.49287 +193 LEU 211 GLU 213 -1.22880 +194 LEU 211 ILE 214 -0.66232 +195 MET 212 ILE 214 -1.27792 +196 MET 212 ALA 215 -0.54053 +197 GLU 213 ALA 215 -0.86811 +Helix 1 121 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 143 + helix 146 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.447396815047887 1 + roznica 0.446418138645381 1 + roznica 0.445376275506519 1 + roznica 0.444274492294995 1 + roznica 0.443116130760942 1 + roznica 0.441904585488934 1 + roznica 0.440643282261234 1 + roznica 0.439335657223964 1 + roznica 0.437985137024171 1 + roznica 0.436595120114195 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 ARG 58 + 56 VAL 20 LYS 59 + 57 VAL 20 ARG 60 + 58 THR 23 ILE 25 + 59 ALA 26 ASN 28 + 60 LYS 27 THR 29 + 61 THR 30 PRO 32 + 62 ILE 31 ILE 91 + 63 ILE 31 ASP 92 + 64 PRO 32 ASP 90 + 65 PRO 32 ILE 91 + 66 THR 33 PHE 89 + 67 THR 33 ASP 90 + 68 LYS 34 THR 88 + 69 LYS 34 PHE 89 + 70 HIS 35 VAL 87 + 71 HIS 35 THR 88 + 72 SER 36 GLU 86 + 73 SER 36 VAL 87 + 74 GLN 37 GLU 86 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 PRO 79 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 PRO 79 + 96 GLU 43 ARG 80 + 97 ASP 44 GLN 46 + 98 ASP 44 PRO 77 + 99 ASP 44 ALA 78 +100 ASP 44 PRO 79 +101 ASN 45 SER 47 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 ALA 136 ARG 140 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 143 GLN 147 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 ASP 193 ILE 197 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 GLU 198 LYS 200 +357 GLU 198 MET 201 +358 ALA 199 MET 201 +359 ALA 199 GLN 202 +360 LYS 200 GLN 202 +361 LYS 200 GLU 203 +362 LYS 200 LEU 204 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -214.595287171436 + VDW energy between peptide-group centers: -357.581941991709 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60193 + 2 VAL 7 ASN 28 -0.63677 + 3 VAL 7 THR 29 -0.67129 + 4 THR 8 LYS 27 -0.30085 + 5 PRO 9 LYS 27 -0.40197 + 6 LEU 10 ALA 26 -0.48051 + 7 LEU 10 GLN 55 -0.50602 + 8 LEU 10 GLY 56 -0.30357 + 9 SER 11 ILE 25 -0.72530 + 10 SER 11 GLN 55 -0.97000 + 11 LEU 12 THR 23 -0.44319 + 12 LEU 12 LEU 24 -0.38000 + 13 LEU 12 LEU 54 -0.58905 + 14 GLY 13 THR 22 -0.33149 + 15 GLY 13 VAL 53 -0.50953 + 16 ILE 14 MET 21 -0.37580 + 17 GLU 15 GLY 19 -0.54883 + 18 GLU 15 VAL 20 -0.84956 + 19 THR 16 GLY 18 -1.69723 + 20 GLY 19 ARG 60 -0.64825 + 21 VAL 20 LYS 59 -0.48482 + 22 VAL 20 ARG 60 -0.67199 + 23 ALA 26 ASN 28 -0.56338 + 24 PRO 32 ILE 91 -0.37409 + 25 THR 33 ASP 90 -0.48966 + 26 LYS 34 THR 88 -0.31753 + 27 LYS 34 PHE 89 -0.42374 + 28 HIS 35 THR 88 -0.44294 + 29 SER 36 VAL 87 -0.48540 + 30 PHE 39 ARG 219 -0.88708 + 31 THR 41 ARG 80 -0.31277 + 32 ALA 42 ARG 80 -0.37244 + 33 GLU 43 ASN 45 -0.57364 + 34 GLU 43 PRO 79 -0.99615 + 35 ASP 44 ALA 78 -0.31174 + 36 SER 47 ASP 73 -0.32494 + 37 SER 47 GLY 74 -0.40431 + 38 ALA 48 LEU 72 -0.43456 + 39 VAL 49 THR 223 -0.82791 + 40 SER 50 PHE 70 -0.63970 + 41 ILE 51 GLN 69 -0.75864 + 42 HIS 52 GLY 68 -0.63401 + 43 VAL 53 SER 66 -1.00014 + 44 LEU 54 ASN 64 -0.35878 + 45 LEU 54 LYS 65 -0.60528 + 46 GLN 55 ASN 64 -0.30109 + 47 ARG 60 ALA 62 -1.04910 + 48 ALA 61 ASP 63 -0.86344 + 49 ILE 85 ALA 101 -0.61180 + 50 ILE 85 LYS 102 -0.33882 + 51 PHE 89 HIS 98 -0.43400 + 52 ASP 90 LEU 97 -0.67343 + 53 ILE 91 GLY 95 -0.46279 + 54 ILE 91 ILE 96 -0.43914 + 55 ASP 92 ASP 94 -1.00615 + 56 ILE 96 ILE 114 -0.32949 + 57 LEU 97 THR 113 -0.49823 + 58 HIS 98 ILE 112 -0.55867 + 59 VAL 99 LYS 111 -0.47817 + 60 SER 100 GLU 109 -0.45141 + 61 SER 100 GLN 110 -0.48779 + 62 ALA 101 LYS 108 -0.35489 + 63 LYS 102 GLY 107 -0.61895 + 64 LYS 102 LYS 108 -0.31746 + 65 ASP 103 ASN 105 -0.72556 + 66 LYS 115 SER 117 -0.96976 + 67 LEU 120 GLU 124 -0.47223 + 68 ASN 121 ASP 123 -1.20966 + 69 ASN 121 GLU 124 -0.84400 + 70 GLU 122 GLU 124 -2.16037 + 71 GLU 122 ILE 125 -0.49206 + 72 ASP 123 ILE 125 -0.73657 + 73 ASP 123 GLN 126 -0.32027 + 74 GLU 124 GLN 126 -1.09410 + 75 GLU 124 LYS 127 -0.58444 + 76 ILE 125 LYS 127 -1.83979 + 77 ILE 125 MET 128 -0.44748 + 78 GLN 126 MET 128 -1.60579 + 79 GLN 126 VAL 129 -0.83710 + 80 LYS 127 VAL 129 -1.32809 + 81 LYS 127 ARG 130 -0.53050 + 82 MET 128 ARG 130 -0.83311 + 83 MET 128 ASP 131 -0.45010 + 84 VAL 129 ASP 131 -1.02521 + 85 ASP 131 GLU 133 -1.13885 + 86 ASP 131 ALA 134 -0.40404 + 87 ALA 132 ALA 134 -0.88621 + 88 ALA 132 ASN 135 -0.81767 + 89 GLU 133 ASN 135 -2.40179 + 90 ASN 135 GLU 137 -0.97778 + 91 ASN 135 ALA 138 -0.41794 + 92 ALA 136 ALA 138 -1.11216 + 93 ALA 136 ASP 139 -0.61760 + 94 GLU 137 ASP 139 -2.68791 + 95 GLU 137 ARG 140 -0.81765 + 96 ALA 138 ARG 140 -1.27396 + 97 ALA 138 LYS 141 -0.63877 + 98 ASP 139 LYS 141 -1.18501 + 99 ARG 140 PHE 142 -0.51986 +100 ARG 140 GLU 143 -0.36534 +101 LYS 141 GLU 143 -1.34481 +102 LYS 141 GLU 144 -0.43272 +103 PHE 142 GLU 144 -0.91764 +104 PHE 142 LEU 145 -0.44295 +105 GLU 143 LEU 145 -2.07108 +106 GLU 143 VAL 146 -0.47538 +107 GLU 144 VAL 146 -0.66130 +108 GLU 144 GLN 147 -0.34974 +109 LEU 145 GLN 147 -1.11450 +110 VAL 146 THR 148 -0.57090 +111 VAL 146 ARG 149 -0.36053 +112 GLN 147 ARG 149 -1.02321 +113 GLN 147 ASN 150 -0.45635 +114 THR 148 ASN 150 -0.97609 +115 THR 148 GLN 151 -0.32904 +116 ARG 149 GLN 151 -2.04239 +117 ARG 149 GLY 152 -0.62882 +118 ASN 150 GLY 152 -1.07933 +119 ASN 150 ASP 153 -0.33294 +120 GLN 151 ASP 153 -1.10849 +121 GLN 151 HIS 154 -0.53673 +122 GLY 152 HIS 154 -2.09968 +123 GLY 152 LEU 155 -0.76898 +124 ASP 153 LEU 155 -1.22497 +125 ASP 153 LEU 156 -0.53027 +126 HIS 154 LEU 156 -1.00766 +127 HIS 154 HIS 157 -0.48972 +128 LEU 155 HIS 157 -0.91445 +129 LEU 155 SER 158 -0.52463 +130 LEU 156 SER 158 -1.06811 +131 LEU 156 THR 159 -0.59397 +132 HIS 157 THR 159 -0.98026 +133 SER 158 LYS 161 -0.31748 +134 THR 159 LYS 161 -1.08747 +135 THR 159 GLN 162 -0.31256 +136 ARG 160 GLN 162 -0.55134 +137 LYS 161 VAL 163 -1.51622 +138 LYS 161 GLU 164 -0.31013 +139 VAL 163 GLU 165 -0.90128 +140 VAL 163 ALA 166 -0.45019 +141 GLU 164 ALA 166 -1.89200 +142 ALA 166 ASP 168 -1.06729 +143 ALA 166 LYS 169 -0.48947 +144 GLY 167 LYS 169 -0.73876 +145 PRO 171 ASP 173 -1.26982 +146 PRO 171 ASP 174 -0.62870 +147 ALA 172 ASP 174 -1.32173 +148 ALA 172 LYS 175 -0.45048 +149 ASP 173 LYS 175 -0.85434 +150 ASP 174 THR 176 -0.79776 +151 LYS 175 ALA 177 -0.77035 +152 LYS 175 ILE 178 -0.36550 +153 THR 176 ILE 178 -0.94404 +154 THR 176 GLU 179 -0.38442 +155 ALA 177 GLU 179 -0.98826 +156 ALA 177 SER 180 -0.59559 +157 ILE 178 SER 180 -1.57806 +158 ILE 178 ALA 181 -0.64939 +159 GLU 179 ALA 181 -0.99007 +160 GLU 179 LEU 182 -0.39836 +161 SER 180 LEU 182 -0.98963 +162 SER 180 THR 183 -0.38665 +163 ALA 181 THR 183 -1.06789 +164 ALA 181 ALA 184 -0.46268 +165 LEU 182 ALA 184 -1.15430 +166 LEU 182 LEU 185 -0.50379 +167 THR 183 LEU 185 -1.17307 +168 THR 183 GLU 186 -0.44430 +169 ALA 184 GLU 186 -1.16674 +170 ALA 184 THR 187 -0.53371 +171 LEU 185 THR 187 -1.23739 +172 LEU 185 ALA 188 -0.50099 +173 GLU 186 ALA 188 -1.02451 +174 GLU 186 LEU 189 -0.35991 +175 THR 187 LEU 189 -1.14335 +176 ALA 188 LYS 190 -0.79779 +177 ASP 193 ALA 195 -1.06560 +178 ASP 193 ALA 196 -0.40477 +179 LYS 194 ALA 196 -1.04481 +180 LYS 194 ILE 197 -0.59033 +181 ALA 195 ILE 197 -1.49050 +182 ALA 195 GLU 198 -0.83280 +183 ALA 196 GLU 198 -1.36994 +184 ALA 196 ALA 199 -0.34731 +185 ILE 197 ALA 199 -0.67320 +186 ILE 197 LYS 200 -0.31375 +187 GLU 198 LYS 200 -0.87585 +188 GLU 198 MET 201 -0.36705 +189 ALA 199 MET 201 -1.04504 +190 ALA 199 GLN 202 -0.56063 +191 LYS 200 GLN 202 -2.43360 +192 LYS 200 GLU 203 -0.69328 +193 MET 201 GLU 203 -1.14500 +194 MET 201 LEU 204 -0.47676 +195 GLN 202 LEU 204 -1.24984 +196 GLN 202 ALA 205 -0.59230 +197 GLU 203 ALA 205 -1.17715 +198 GLU 203 GLN 206 -0.38320 +199 LEU 204 GLN 206 -1.00890 +200 LEU 204 VAL 207 -0.43234 +201 ALA 205 VAL 207 -0.74149 +202 SER 208 LYS 210 -0.89040 +203 SER 208 LEU 211 -0.32871 +204 GLN 209 LEU 211 -0.75282 +205 GLN 209 MET 212 -0.33799 +206 LYS 210 MET 212 -1.29439 +207 LYS 210 GLU 213 -0.49083 +208 LEU 211 GLU 213 -1.22168 +209 LEU 211 ILE 214 -0.65622 +210 MET 212 ILE 214 -1.27977 +211 MET 212 ALA 215 -0.54196 +212 GLU 213 ALA 215 -0.87601 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60193 + 2 VAL 7 THR 29 -0.67129 + 3 PRO 9 LYS 27 -0.40197 + 4 LEU 10 ALA 26 -0.48051 + 5 LEU 10 GLY 56 -0.30357 + 6 SER 11 ILE 25 -0.72530 + 7 SER 11 GLN 55 -0.97000 + 8 LEU 12 THR 23 -0.44319 + 9 LEU 12 LEU 54 -0.58905 + 10 GLY 13 THR 22 -0.33149 + 11 GLY 13 VAL 53 -0.50953 + 12 ILE 14 MET 21 -0.37580 + 13 GLU 15 VAL 20 -0.84956 + 14 THR 16 GLY 18 -1.69723 + 15 VAL 20 ARG 60 -0.67199 + 16 ALA 26 ASN 28 -0.56338 + 17 PRO 32 ILE 91 -0.37409 + 18 THR 33 ASP 90 -0.48966 + 19 LYS 34 PHE 89 -0.42374 + 20 HIS 35 THR 88 -0.44294 + 21 SER 36 VAL 87 -0.48540 + 22 PHE 39 ARG 219 -0.88708 + 23 ALA 42 ARG 80 -0.37244 + 24 GLU 43 ASN 45 -0.57364 + 25 GLU 43 PRO 79 -0.99615 + 26 ASP 44 ALA 78 -0.31174 + 27 SER 47 GLY 74 -0.40431 + 28 ALA 48 LEU 72 -0.43456 + 29 VAL 49 THR 223 -0.82791 + 30 SER 50 PHE 70 -0.63970 + 31 ILE 51 GLN 69 -0.75864 + 32 HIS 52 GLY 68 -0.63401 + 33 VAL 53 SER 66 -1.00014 + 34 LEU 54 LYS 65 -0.60528 + 35 GLN 55 ASN 64 -0.30109 + 36 ARG 60 ALA 62 -1.04910 + 37 ALA 61 ASP 63 -0.86344 + 38 ILE 85 ALA 101 -0.61180 + 39 PHE 89 HIS 98 -0.43400 + 40 ASP 90 LEU 97 -0.67343 + 41 ILE 91 GLY 95 -0.46279 + 42 ASP 92 ASP 94 -1.00615 + 43 ILE 96 ILE 114 -0.32949 + 44 LEU 97 THR 113 -0.49823 + 45 HIS 98 ILE 112 -0.55867 + 46 VAL 99 LYS 111 -0.47817 + 47 SER 100 GLN 110 -0.48779 + 48 ALA 101 LYS 108 -0.35489 + 49 LYS 102 GLY 107 -0.61895 + 50 ASP 103 ASN 105 -0.72556 + 51 LYS 115 SER 117 -0.96976 + 52 LEU 120 GLU 124 -0.47223 + 53 ASN 121 ASP 123 -1.20966 + 54 ASN 121 GLU 124 -0.84400 + 55 GLU 122 GLU 124 -2.16037 + 56 GLU 122 ILE 125 -0.49206 + 57 ASP 123 ILE 125 -0.73657 + 58 ASP 123 GLN 126 -0.32027 + 59 GLU 124 GLN 126 -1.09410 + 60 GLU 124 LYS 127 -0.58444 + 61 ILE 125 LYS 127 -1.83979 + 62 ILE 125 MET 128 -0.44748 + 63 GLN 126 MET 128 -1.60579 + 64 GLN 126 VAL 129 -0.83710 + 65 LYS 127 VAL 129 -1.32809 + 66 LYS 127 ARG 130 -0.53050 + 67 MET 128 ARG 130 -0.83311 + 68 MET 128 ASP 131 -0.45010 + 69 VAL 129 ASP 131 -1.02521 + 70 ASP 131 GLU 133 -1.13885 + 71 ASP 131 ALA 134 -0.40404 + 72 ALA 132 ALA 134 -0.88621 + 73 ALA 132 ASN 135 -0.81767 + 74 GLU 133 ASN 135 -2.40179 + 75 ASN 135 GLU 137 -0.97778 + 76 ASN 135 ALA 138 -0.41794 + 77 ALA 136 ALA 138 -1.11216 + 78 ALA 136 ASP 139 -0.61760 + 79 GLU 137 ASP 139 -2.68791 + 80 GLU 137 ARG 140 -0.81765 + 81 ALA 138 ARG 140 -1.27396 + 82 ALA 138 LYS 141 -0.63877 + 83 ASP 139 LYS 141 -1.18501 + 84 ARG 140 PHE 142 -0.51986 + 85 ARG 140 GLU 143 -0.36534 + 86 LYS 141 GLU 143 -1.34481 + 87 LYS 141 GLU 144 -0.43272 + 88 PHE 142 GLU 144 -0.91764 + 89 PHE 142 LEU 145 -0.44295 + 90 GLU 143 LEU 145 -2.07108 + 91 GLU 143 VAL 146 -0.47538 + 92 GLU 144 VAL 146 -0.66130 + 93 GLU 144 GLN 147 -0.34974 + 94 LEU 145 GLN 147 -1.11450 + 95 VAL 146 THR 148 -0.57090 + 96 VAL 146 ARG 149 -0.36053 + 97 GLN 147 ARG 149 -1.02321 + 98 GLN 147 ASN 150 -0.45635 + 99 THR 148 ASN 150 -0.97609 +100 THR 148 GLN 151 -0.32904 +101 ARG 149 GLN 151 -2.04239 +102 ARG 149 GLY 152 -0.62882 +103 ASN 150 GLY 152 -1.07933 +104 ASN 150 ASP 153 -0.33294 +105 GLN 151 ASP 153 -1.10849 +106 GLN 151 HIS 154 -0.53673 +107 GLY 152 HIS 154 -2.09968 +108 GLY 152 LEU 155 -0.76898 +109 ASP 153 LEU 155 -1.22497 +110 ASP 153 LEU 156 -0.53027 +111 HIS 154 LEU 156 -1.00766 +112 HIS 154 HIS 157 -0.48972 +113 LEU 155 HIS 157 -0.91445 +114 LEU 155 SER 158 -0.52463 +115 LEU 156 SER 158 -1.06811 +116 LEU 156 THR 159 -0.59397 +117 HIS 157 THR 159 -0.98026 +118 SER 158 LYS 161 -0.31748 +119 THR 159 LYS 161 -1.08747 +120 THR 159 GLN 162 -0.31256 +121 ARG 160 GLN 162 -0.55134 +122 LYS 161 VAL 163 -1.51622 +123 LYS 161 GLU 164 -0.31013 +124 VAL 163 GLU 165 -0.90128 +125 VAL 163 ALA 166 -0.45019 +126 GLU 164 ALA 166 -1.89200 +127 ALA 166 ASP 168 -1.06729 +128 ALA 166 LYS 169 -0.48947 +129 GLY 167 LYS 169 -0.73876 +130 PRO 171 ASP 173 -1.26982 +131 PRO 171 ASP 174 -0.62870 +132 ALA 172 ASP 174 -1.32173 +133 ALA 172 LYS 175 -0.45048 +134 ASP 173 LYS 175 -0.85434 +135 ASP 174 THR 176 -0.79776 +136 LYS 175 ALA 177 -0.77035 +137 LYS 175 ILE 178 -0.36550 +138 THR 176 ILE 178 -0.94404 +139 THR 176 GLU 179 -0.38442 +140 ALA 177 GLU 179 -0.98826 +141 ALA 177 SER 180 -0.59559 +142 ILE 178 SER 180 -1.57806 +143 ILE 178 ALA 181 -0.64939 +144 GLU 179 ALA 181 -0.99007 +145 GLU 179 LEU 182 -0.39836 +146 SER 180 LEU 182 -0.98963 +147 SER 180 THR 183 -0.38665 +148 ALA 181 THR 183 -1.06789 +149 ALA 181 ALA 184 -0.46268 +150 LEU 182 ALA 184 -1.15430 +151 LEU 182 LEU 185 -0.50379 +152 THR 183 LEU 185 -1.17307 +153 THR 183 GLU 186 -0.44430 +154 ALA 184 GLU 186 -1.16674 +155 ALA 184 THR 187 -0.53371 +156 LEU 185 THR 187 -1.23739 +157 LEU 185 ALA 188 -0.50099 +158 GLU 186 ALA 188 -1.02451 +159 GLU 186 LEU 189 -0.35991 +160 THR 187 LEU 189 -1.14335 +161 ALA 188 LYS 190 -0.79779 +162 ASP 193 ALA 195 -1.06560 +163 ASP 193 ALA 196 -0.40477 +164 LYS 194 ALA 196 -1.04481 +165 LYS 194 ILE 197 -0.59033 +166 ALA 195 ILE 197 -1.49050 +167 ALA 195 GLU 198 -0.83280 +168 ALA 196 GLU 198 -1.36994 +169 ALA 196 ALA 199 -0.34731 +170 ILE 197 ALA 199 -0.67320 +171 ILE 197 LYS 200 -0.31375 +172 GLU 198 LYS 200 -0.87585 +173 GLU 198 MET 201 -0.36705 +174 ALA 199 MET 201 -1.04504 +175 ALA 199 GLN 202 -0.56063 +176 LYS 200 GLN 202 -2.43360 +177 LYS 200 GLU 203 -0.69328 +178 MET 201 GLU 203 -1.14500 +179 MET 201 LEU 204 -0.47676 +180 GLN 202 LEU 204 -1.24984 +181 GLN 202 ALA 205 -0.59230 +182 GLU 203 ALA 205 -1.17715 +183 GLU 203 GLN 206 -0.38320 +184 LEU 204 GLN 206 -1.00890 +185 LEU 204 VAL 207 -0.43234 +186 ALA 205 VAL 207 -0.74149 +187 SER 208 LYS 210 -0.89040 +188 SER 208 LEU 211 -0.32871 +189 GLN 209 LEU 211 -0.75282 +190 GLN 209 MET 212 -0.33799 +191 LYS 210 MET 212 -1.29439 +192 LYS 210 GLU 213 -0.49083 +193 LEU 211 GLU 213 -1.22168 +194 LEU 211 ILE 214 -0.65622 +195 MET 212 ILE 214 -1.27977 +196 MET 212 ALA 215 -0.54196 +197 GLU 213 ALA 215 -0.87601 +Helix 1 121 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 143 + helix 146 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.435168777845188 1 + roznica 0.433709584390117 1 + roznica 0.432220755773407 1 + roznica 0.430705419597291 1 + roznica 0.429166604168990 1 + roznica 0.427607229411620 1 + roznica 0.426030099621182 1 + roznica 0.424437898016891 1 + roznica 0.422833183093609 1 + roznica 0.421218386689838 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 ALA 136 ARG 140 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 143 GLN 147 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 ASP 193 ILE 197 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -213.560249312021 + VDW energy between peptide-group centers: -368.088943495966 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61081 + 2 VAL 7 ASN 28 -0.64088 + 3 VAL 7 THR 29 -0.66557 + 4 THR 8 LYS 27 -0.30295 + 5 PRO 9 LYS 27 -0.40251 + 6 LEU 10 ALA 26 -0.47485 + 7 LEU 10 GLN 55 -0.50658 + 8 LEU 10 GLY 56 -0.30452 + 9 SER 11 ILE 25 -0.72326 + 10 SER 11 GLN 55 -0.96717 + 11 LEU 12 THR 23 -0.44519 + 12 LEU 12 LEU 24 -0.38130 + 13 LEU 12 LEU 54 -0.59913 + 14 GLY 13 THR 22 -0.33126 + 15 GLY 13 VAL 53 -0.50999 + 16 ILE 14 MET 21 -0.37290 + 17 GLU 15 GLY 19 -0.54808 + 18 GLU 15 VAL 20 -0.86164 + 19 THR 16 GLY 18 -1.68190 + 20 GLY 19 ARG 60 -0.65654 + 21 VAL 20 LYS 59 -0.47908 + 22 VAL 20 ARG 60 -0.67458 + 23 ALA 26 ASN 28 -0.56529 + 24 PRO 32 ILE 91 -0.37535 + 25 THR 33 ASP 90 -0.49019 + 26 LYS 34 THR 88 -0.32032 + 27 LYS 34 PHE 89 -0.43101 + 28 HIS 35 THR 88 -0.44739 + 29 SER 36 VAL 87 -0.47896 + 30 PHE 39 ARG 219 -0.89159 + 31 THR 41 ARG 80 -0.31467 + 32 ALA 42 ARG 80 -0.34772 + 33 GLU 43 ASN 45 -0.58975 + 34 GLU 43 PRO 79 -0.90230 + 35 ASP 44 ALA 78 -0.31090 + 36 SER 47 ASP 73 -0.32361 + 37 SER 47 GLY 74 -0.39750 + 38 ALA 48 LEU 72 -0.42919 + 39 VAL 49 THR 223 -0.81748 + 40 SER 50 PHE 70 -0.64591 + 41 ILE 51 GLN 69 -0.76600 + 42 HIS 52 GLY 68 -0.63687 + 43 VAL 53 SER 66 -0.99995 + 44 LEU 54 ASN 64 -0.35885 + 45 LEU 54 LYS 65 -0.60834 + 46 GLN 55 ASN 64 -0.30114 + 47 ARG 60 ALA 62 -1.04055 + 48 ALA 61 ASP 63 -0.86677 + 49 ILE 85 ALA 101 -0.59834 + 50 ILE 85 LYS 102 -0.33312 + 51 PHE 89 HIS 98 -0.43616 + 52 ASP 90 LEU 97 -0.67260 + 53 ILE 91 GLY 95 -0.46256 + 54 ILE 91 ILE 96 -0.43922 + 55 ASP 92 ASP 94 -0.99726 + 56 ILE 96 ILE 114 -0.33420 + 57 LEU 97 THR 113 -0.49735 + 58 HIS 98 ILE 112 -0.56251 + 59 VAL 99 LYS 111 -0.47634 + 60 SER 100 GLU 109 -0.43985 + 61 SER 100 GLN 110 -0.49681 + 62 ALA 101 LYS 108 -0.35443 + 63 LYS 102 GLY 107 -0.62100 + 64 LYS 102 LYS 108 -0.31641 + 65 ASP 103 ASN 105 -0.70309 + 66 LYS 115 SER 117 -0.95004 + 67 LEU 120 GLU 124 -0.45782 + 68 ASN 121 ASP 123 -1.17674 + 69 ASN 121 GLU 124 -0.76836 + 70 GLU 122 GLU 124 -1.95152 + 71 GLU 122 ILE 125 -0.48441 + 72 ASP 123 ILE 125 -0.77680 + 73 ASP 123 GLN 126 -0.34113 + 74 GLU 124 GLN 126 -1.18448 + 75 GLU 124 LYS 127 -0.58851 + 76 ILE 125 LYS 127 -1.76514 + 77 ILE 125 MET 128 -0.45243 + 78 GLN 126 MET 128 -1.54525 + 79 GLN 126 VAL 129 -0.81462 + 80 LYS 127 VAL 129 -1.42368 + 81 LYS 127 ARG 130 -0.54520 + 82 MET 128 ARG 130 -0.84600 + 83 MET 128 ASP 131 -0.44779 + 84 VAL 129 ASP 131 -1.01880 + 85 ASP 131 GLU 133 -1.22207 + 86 ASP 131 ALA 134 -0.41803 + 87 ALA 132 ALA 134 -0.90956 + 88 ALA 132 ASN 135 -0.76213 + 89 GLU 133 ASN 135 -2.09176 + 90 ASN 135 GLU 137 -1.03801 + 91 ASN 135 ALA 138 -0.43528 + 92 ALA 136 ALA 138 -1.11994 + 93 ALA 136 ASP 139 -0.61624 + 94 GLU 137 ASP 139 -2.47587 + 95 GLU 137 ARG 140 -0.78273 + 96 ALA 138 ARG 140 -1.29322 + 97 ALA 138 LYS 141 -0.63129 + 98 ASP 139 LYS 141 -1.17156 + 99 ARG 140 PHE 142 -0.54628 +100 ARG 140 GLU 143 -0.38232 +101 LYS 141 GLU 143 -1.39698 +102 LYS 141 GLU 144 -0.43275 +103 PHE 142 GLU 144 -0.91297 +104 PHE 142 LEU 145 -0.43853 +105 GLU 143 LEU 145 -1.90635 +106 GLU 143 VAL 146 -0.46066 +107 GLU 144 VAL 146 -0.68192 +108 GLU 144 GLN 147 -0.35020 +109 LEU 145 GLN 147 -1.09834 +110 VAL 146 THR 148 -0.58684 +111 VAL 146 ARG 149 -0.37546 +112 GLN 147 ARG 149 -1.07464 +113 GLN 147 ASN 150 -0.46367 +114 THR 148 ASN 150 -0.97492 +115 THR 148 GLN 151 -0.33420 +116 ARG 149 GLN 151 -1.90997 +117 ARG 149 GLY 152 -0.60616 +118 ASN 150 GLY 152 -1.08820 +119 ASN 150 ASP 153 -0.33775 +120 GLN 151 ASP 153 -1.11566 +121 GLN 151 HIS 154 -0.54094 +122 GLY 152 HIS 154 -2.05535 +123 GLY 152 LEU 155 -0.76586 +124 ASP 153 LEU 155 -1.22126 +125 ASP 153 LEU 156 -0.52844 +126 HIS 154 LEU 156 -1.01170 +127 HIS 154 HIS 157 -0.49444 +128 LEU 155 HIS 157 -0.91881 +129 LEU 155 SER 158 -0.52457 +130 LEU 156 SER 158 -1.05531 +131 LEU 156 THR 159 -0.57812 +132 HIS 157 THR 159 -0.98427 +133 SER 158 LYS 161 -0.33550 +134 THR 159 LYS 161 -1.13330 +135 THR 159 GLN 162 -0.31528 +136 ARG 160 GLN 162 -0.56282 +137 LYS 161 VAL 163 -1.39956 +138 LYS 161 GLU 164 -0.31302 +139 GLN 162 GLU 164 -0.54499 +140 VAL 163 GLU 165 -0.95107 +141 VAL 163 ALA 166 -0.45746 +142 GLU 164 ALA 166 -1.80334 +143 ALA 166 ASP 168 -1.05388 +144 ALA 166 LYS 169 -0.47907 +145 GLY 167 LYS 169 -0.72593 +146 PRO 171 ASP 173 -1.25817 +147 PRO 171 ASP 174 -0.62714 +148 ALA 172 ASP 174 -1.32314 +149 ALA 172 LYS 175 -0.45261 +150 ASP 173 LYS 175 -0.85431 +151 ASP 174 THR 176 -0.79658 +152 LYS 175 ALA 177 -0.77421 +153 LYS 175 ILE 178 -0.36779 +154 THR 176 ILE 178 -0.93502 +155 THR 176 GLU 179 -0.38433 +156 ALA 177 GLU 179 -0.99756 +157 ALA 177 SER 180 -0.58910 +158 ILE 178 SER 180 -1.53817 +159 ILE 178 ALA 181 -0.64897 +160 GLU 179 ALA 181 -1.00435 +161 GLU 179 LEU 182 -0.40032 +162 SER 180 LEU 182 -0.99421 +163 SER 180 THR 183 -0.38815 +164 ALA 181 THR 183 -1.05665 +165 ALA 181 ALA 184 -0.46092 +166 LEU 182 ALA 184 -1.15736 +167 LEU 182 LEU 185 -0.50304 +168 THR 183 LEU 185 -1.16742 +169 THR 183 GLU 186 -0.44171 +170 ALA 184 GLU 186 -1.14755 +171 ALA 184 THR 187 -0.53627 +172 LEU 185 THR 187 -1.24875 +173 LEU 185 ALA 188 -0.50480 +174 GLU 186 ALA 188 -1.02484 +175 GLU 186 LEU 189 -0.35860 +176 THR 187 LEU 189 -1.13446 +177 ALA 188 LYS 190 -0.78202 +178 ASP 193 ALA 195 -1.06491 +179 ASP 193 ALA 196 -0.40812 +180 LYS 194 ALA 196 -1.05898 +181 LYS 194 ILE 197 -0.59183 +182 ALA 195 ILE 197 -1.47476 +183 ALA 195 GLU 198 -0.82086 +184 ALA 196 GLU 198 -1.36118 +185 ALA 196 ALA 199 -0.34867 +186 ILE 197 ALA 199 -0.67471 +187 ILE 197 LYS 200 -0.32289 +188 GLU 198 LYS 200 -0.92079 +189 GLU 198 MET 201 -0.37264 +190 ALA 199 MET 201 -1.01488 +191 ALA 199 GLN 202 -0.55031 +192 LYS 200 GLN 202 -2.31641 +193 LYS 200 GLU 203 -0.67422 +194 MET 201 GLU 203 -1.13747 +195 MET 201 LEU 204 -0.48004 +196 GLN 202 LEU 204 -1.25866 +197 GLN 202 ALA 205 -0.60339 +198 GLU 203 ALA 205 -1.19792 +199 GLU 203 GLN 206 -0.38410 +200 LEU 204 GLN 206 -0.99609 +201 LEU 204 VAL 207 -0.43165 +202 ALA 205 VAL 207 -0.74127 +203 SER 208 LYS 210 -0.88916 +204 SER 208 LEU 211 -0.33193 +205 GLN 209 LEU 211 -0.76337 +206 GLN 209 MET 212 -0.34005 +207 LYS 210 MET 212 -1.29428 +208 LYS 210 GLU 213 -0.48763 +209 LEU 211 GLU 213 -1.21211 +210 LEU 211 ILE 214 -0.64861 +211 MET 212 ILE 214 -1.27631 +212 MET 212 ALA 215 -0.54387 +213 GLU 213 ALA 215 -0.88878 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61081 + 2 VAL 7 THR 29 -0.66557 + 3 PRO 9 LYS 27 -0.40251 + 4 LEU 10 ALA 26 -0.47485 + 5 LEU 10 GLY 56 -0.30452 + 6 SER 11 ILE 25 -0.72326 + 7 SER 11 GLN 55 -0.96717 + 8 LEU 12 THR 23 -0.44519 + 9 LEU 12 LEU 54 -0.59913 + 10 GLY 13 THR 22 -0.33126 + 11 GLY 13 VAL 53 -0.50999 + 12 ILE 14 MET 21 -0.37290 + 13 GLU 15 VAL 20 -0.86164 + 14 THR 16 GLY 18 -1.68190 + 15 VAL 20 ARG 60 -0.67458 + 16 ALA 26 ASN 28 -0.56529 + 17 PRO 32 ILE 91 -0.37535 + 18 THR 33 ASP 90 -0.49019 + 19 LYS 34 PHE 89 -0.43101 + 20 HIS 35 THR 88 -0.44739 + 21 SER 36 VAL 87 -0.47896 + 22 PHE 39 ARG 219 -0.89159 + 23 ALA 42 ARG 80 -0.34772 + 24 GLU 43 ASN 45 -0.58975 + 25 GLU 43 PRO 79 -0.90230 + 26 ASP 44 ALA 78 -0.31090 + 27 SER 47 GLY 74 -0.39750 + 28 ALA 48 LEU 72 -0.42919 + 29 VAL 49 THR 223 -0.81748 + 30 SER 50 PHE 70 -0.64591 + 31 ILE 51 GLN 69 -0.76600 + 32 HIS 52 GLY 68 -0.63687 + 33 VAL 53 SER 66 -0.99995 + 34 LEU 54 LYS 65 -0.60834 + 35 GLN 55 ASN 64 -0.30114 + 36 ARG 60 ALA 62 -1.04055 + 37 ALA 61 ASP 63 -0.86677 + 38 ILE 85 ALA 101 -0.59834 + 39 PHE 89 HIS 98 -0.43616 + 40 ASP 90 LEU 97 -0.67260 + 41 ILE 91 GLY 95 -0.46256 + 42 ASP 92 ASP 94 -0.99726 + 43 ILE 96 ILE 114 -0.33420 + 44 LEU 97 THR 113 -0.49735 + 45 HIS 98 ILE 112 -0.56251 + 46 VAL 99 LYS 111 -0.47634 + 47 SER 100 GLN 110 -0.49681 + 48 ALA 101 LYS 108 -0.35443 + 49 LYS 102 GLY 107 -0.62100 + 50 ASP 103 ASN 105 -0.70309 + 51 LYS 115 SER 117 -0.95004 + 52 LEU 120 GLU 124 -0.45782 + 53 ASN 121 ASP 123 -1.17674 + 54 ASN 121 GLU 124 -0.76836 + 55 GLU 122 GLU 124 -1.95152 + 56 GLU 122 ILE 125 -0.48441 + 57 ASP 123 ILE 125 -0.77680 + 58 ASP 123 GLN 126 -0.34113 + 59 GLU 124 GLN 126 -1.18448 + 60 GLU 124 LYS 127 -0.58851 + 61 ILE 125 LYS 127 -1.76514 + 62 ILE 125 MET 128 -0.45243 + 63 GLN 126 MET 128 -1.54525 + 64 GLN 126 VAL 129 -0.81462 + 65 LYS 127 VAL 129 -1.42368 + 66 LYS 127 ARG 130 -0.54520 + 67 MET 128 ARG 130 -0.84600 + 68 MET 128 ASP 131 -0.44779 + 69 VAL 129 ASP 131 -1.01880 + 70 ASP 131 GLU 133 -1.22207 + 71 ASP 131 ALA 134 -0.41803 + 72 ALA 132 ALA 134 -0.90956 + 73 ALA 132 ASN 135 -0.76213 + 74 GLU 133 ASN 135 -2.09176 + 75 ASN 135 GLU 137 -1.03801 + 76 ASN 135 ALA 138 -0.43528 + 77 ALA 136 ALA 138 -1.11994 + 78 ALA 136 ASP 139 -0.61624 + 79 GLU 137 ASP 139 -2.47587 + 80 GLU 137 ARG 140 -0.78273 + 81 ALA 138 ARG 140 -1.29322 + 82 ALA 138 LYS 141 -0.63129 + 83 ASP 139 LYS 141 -1.17156 + 84 ARG 140 PHE 142 -0.54628 + 85 ARG 140 GLU 143 -0.38232 + 86 LYS 141 GLU 143 -1.39698 + 87 LYS 141 GLU 144 -0.43275 + 88 PHE 142 GLU 144 -0.91297 + 89 PHE 142 LEU 145 -0.43853 + 90 GLU 143 LEU 145 -1.90635 + 91 GLU 143 VAL 146 -0.46066 + 92 GLU 144 VAL 146 -0.68192 + 93 GLU 144 GLN 147 -0.35020 + 94 LEU 145 GLN 147 -1.09834 + 95 VAL 146 THR 148 -0.58684 + 96 VAL 146 ARG 149 -0.37546 + 97 GLN 147 ARG 149 -1.07464 + 98 GLN 147 ASN 150 -0.46367 + 99 THR 148 ASN 150 -0.97492 +100 THR 148 GLN 151 -0.33420 +101 ARG 149 GLN 151 -1.90997 +102 ARG 149 GLY 152 -0.60616 +103 ASN 150 GLY 152 -1.08820 +104 ASN 150 ASP 153 -0.33775 +105 GLN 151 ASP 153 -1.11566 +106 GLN 151 HIS 154 -0.54094 +107 GLY 152 HIS 154 -2.05535 +108 GLY 152 LEU 155 -0.76586 +109 ASP 153 LEU 155 -1.22126 +110 ASP 153 LEU 156 -0.52844 +111 HIS 154 LEU 156 -1.01170 +112 HIS 154 HIS 157 -0.49444 +113 LEU 155 HIS 157 -0.91881 +114 LEU 155 SER 158 -0.52457 +115 LEU 156 SER 158 -1.05531 +116 LEU 156 THR 159 -0.57812 +117 HIS 157 THR 159 -0.98427 +118 SER 158 LYS 161 -0.33550 +119 THR 159 LYS 161 -1.13330 +120 THR 159 GLN 162 -0.31528 +121 ARG 160 GLN 162 -0.56282 +122 LYS 161 VAL 163 -1.39956 +123 LYS 161 GLU 164 -0.31302 +124 GLN 162 GLU 164 -0.54499 +125 VAL 163 GLU 165 -0.95107 +126 VAL 163 ALA 166 -0.45746 +127 GLU 164 ALA 166 -1.80334 +128 ALA 166 ASP 168 -1.05388 +129 ALA 166 LYS 169 -0.47907 +130 GLY 167 LYS 169 -0.72593 +131 PRO 171 ASP 173 -1.25817 +132 PRO 171 ASP 174 -0.62714 +133 ALA 172 ASP 174 -1.32314 +134 ALA 172 LYS 175 -0.45261 +135 ASP 173 LYS 175 -0.85431 +136 ASP 174 THR 176 -0.79658 +137 LYS 175 ALA 177 -0.77421 +138 LYS 175 ILE 178 -0.36779 +139 THR 176 ILE 178 -0.93502 +140 THR 176 GLU 179 -0.38433 +141 ALA 177 GLU 179 -0.99756 +142 ALA 177 SER 180 -0.58910 +143 ILE 178 SER 180 -1.53817 +144 ILE 178 ALA 181 -0.64897 +145 GLU 179 ALA 181 -1.00435 +146 GLU 179 LEU 182 -0.40032 +147 SER 180 LEU 182 -0.99421 +148 SER 180 THR 183 -0.38815 +149 ALA 181 THR 183 -1.05665 +150 ALA 181 ALA 184 -0.46092 +151 LEU 182 ALA 184 -1.15736 +152 LEU 182 LEU 185 -0.50304 +153 THR 183 LEU 185 -1.16742 +154 THR 183 GLU 186 -0.44171 +155 ALA 184 GLU 186 -1.14755 +156 ALA 184 THR 187 -0.53627 +157 LEU 185 THR 187 -1.24875 +158 LEU 185 ALA 188 -0.50480 +159 GLU 186 ALA 188 -1.02484 +160 GLU 186 LEU 189 -0.35860 +161 THR 187 LEU 189 -1.13446 +162 ALA 188 LYS 190 -0.78202 +163 ASP 193 ALA 195 -1.06491 +164 ASP 193 ALA 196 -0.40812 +165 LYS 194 ALA 196 -1.05898 +166 LYS 194 ILE 197 -0.59183 +167 ALA 195 ILE 197 -1.47476 +168 ALA 195 GLU 198 -0.82086 +169 ALA 196 GLU 198 -1.36118 +170 ALA 196 ALA 199 -0.34867 +171 ILE 197 ALA 199 -0.67471 +172 ILE 197 LYS 200 -0.32289 +173 GLU 198 LYS 200 -0.92079 +174 GLU 198 MET 201 -0.37264 +175 ALA 199 MET 201 -1.01488 +176 ALA 199 GLN 202 -0.55031 +177 LYS 200 GLN 202 -2.31641 +178 LYS 200 GLU 203 -0.67422 +179 MET 201 GLU 203 -1.13747 +180 MET 201 LEU 204 -0.48004 +181 GLN 202 LEU 204 -1.25866 +182 GLN 202 ALA 205 -0.60339 +183 GLU 203 ALA 205 -1.19792 +184 GLU 203 GLN 206 -0.38410 +185 LEU 204 GLN 206 -0.99609 +186 LEU 204 VAL 207 -0.43165 +187 ALA 205 VAL 207 -0.74127 +188 SER 208 LYS 210 -0.88916 +189 SER 208 LEU 211 -0.33193 +190 GLN 209 LEU 211 -0.76337 +191 GLN 209 MET 212 -0.34005 +192 LYS 210 MET 212 -1.29428 +193 LYS 210 GLU 213 -0.48763 +194 LEU 211 GLU 213 -1.21211 +195 LEU 211 ILE 214 -0.64861 +196 MET 212 ILE 214 -1.27631 +197 MET 212 ALA 215 -0.54387 +198 GLU 213 ALA 215 -0.88878 +Helix 1 121 132 +Helix 2 135 142 +Helix 3 145 160 +Helix 4 174 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 143 + helix 146 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.419595652074338 1 + roznica 0.417967321543386 1 + roznica 0.416335452125090 1 + roznica 0.414701982060185 1 + roznica 0.413068736035304 1 + roznica 0.411437431413035 1 + roznica 0.409809685252384 1 + roznica 0.408187021912126 1 + roznica 0.406570881020376 1 + roznica 0.404962625591451 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 ALA 136 ARG 140 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 ASP 193 ILE 197 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 195 ALA 199 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 LYS 200 LEU 204 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 ALA 205 SER 208 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.486140914405 + VDW energy between peptide-group centers: -377.521546717623 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61749 + 2 VAL 7 ASN 28 -0.64560 + 3 VAL 7 THR 29 -0.65783 + 4 THR 8 LYS 27 -0.30518 + 5 PRO 9 LYS 27 -0.40383 + 6 LEU 10 ALA 26 -0.46828 + 7 LEU 10 GLN 55 -0.50544 + 8 LEU 10 GLY 56 -0.30575 + 9 SER 11 ILE 25 -0.72327 + 10 SER 11 GLN 55 -0.96435 + 11 LEU 12 THR 23 -0.44811 + 12 LEU 12 LEU 24 -0.38176 + 13 LEU 12 LEU 54 -0.60960 + 14 GLY 13 THR 22 -0.33027 + 15 GLY 13 VAL 53 -0.51252 + 16 ILE 14 MET 21 -0.37061 + 17 GLU 15 GLY 19 -0.54687 + 18 GLU 15 VAL 20 -0.87415 + 19 THR 16 GLY 18 -1.65318 + 20 GLY 19 ARG 60 -0.66336 + 21 VAL 20 LYS 59 -0.47137 + 22 VAL 20 ARG 60 -0.67503 + 23 ALA 26 ASN 28 -0.56304 + 24 PRO 32 ILE 91 -0.37784 + 25 THR 33 ASP 90 -0.48949 + 26 LYS 34 THR 88 -0.32327 + 27 LYS 34 PHE 89 -0.43959 + 28 HIS 35 THR 88 -0.45339 + 29 SER 36 VAL 87 -0.47138 + 30 PHE 39 ARG 219 -0.89351 + 31 THR 41 ARG 80 -0.31649 + 32 ALA 42 ARG 80 -0.31926 + 33 GLU 43 ASN 45 -0.61132 + 34 GLU 43 PRO 79 -0.79732 + 35 ASP 44 ALA 78 -0.30947 + 36 SER 47 ASP 73 -0.32290 + 37 SER 47 GLY 74 -0.38844 + 38 ALA 48 LEU 72 -0.42297 + 39 VAL 49 THR 223 -0.80579 + 40 SER 50 PHE 70 -0.65516 + 41 ILE 51 GLN 69 -0.77798 + 42 HIS 52 GLY 68 -0.63993 + 43 VAL 53 SER 66 -0.99734 + 44 LEU 54 ASN 64 -0.35906 + 45 LEU 54 LYS 65 -0.60969 + 46 GLN 55 ASN 64 -0.30108 + 47 ARG 60 ALA 62 -1.02749 + 48 ALA 61 ASP 63 -0.86798 + 49 ILE 85 ALA 101 -0.58606 + 50 ILE 85 LYS 102 -0.32560 + 51 PHE 89 HIS 98 -0.43671 + 52 ASP 90 LEU 97 -0.67263 + 53 ILE 91 GLY 95 -0.46212 + 54 ILE 91 ILE 96 -0.43869 + 55 ASP 92 ASP 94 -0.98721 + 56 ILE 96 ILE 114 -0.33905 + 57 LEU 97 THR 113 -0.49778 + 58 HIS 98 ILE 112 -0.56402 + 59 VAL 99 LYS 111 -0.47500 + 60 SER 100 GLU 109 -0.42893 + 61 SER 100 GLN 110 -0.50371 + 62 ALA 101 LYS 108 -0.35505 + 63 LYS 102 GLY 107 -0.62415 + 64 LYS 102 LYS 108 -0.31435 + 65 ASP 103 ASN 105 -0.68460 + 66 LYS 115 SER 117 -0.93042 + 67 LEU 120 GLU 124 -0.44112 + 68 ASN 121 ASP 123 -1.14070 + 69 ASN 121 GLU 124 -0.68794 + 70 GLU 122 GLU 124 -1.73069 + 71 GLU 122 ILE 125 -0.47611 + 72 ASP 123 ILE 125 -0.83133 + 73 ASP 123 GLN 126 -0.36791 + 74 GLU 124 GLN 126 -1.29488 + 75 GLU 124 LYS 127 -0.59372 + 76 ILE 125 LYS 127 -1.67558 + 77 ILE 125 MET 128 -0.45236 + 78 GLN 126 MET 128 -1.46081 + 79 GLN 126 VAL 129 -0.78398 + 80 LYS 127 VAL 129 -1.53078 + 81 LYS 127 ARG 130 -0.56023 + 82 MET 128 ARG 130 -0.85695 + 83 MET 128 ASP 131 -0.44595 + 84 VAL 129 ASP 131 -1.00873 + 85 ASP 131 GLU 133 -1.31105 + 86 ASP 131 ALA 134 -0.43223 + 87 ALA 132 ALA 134 -0.92909 + 88 ALA 132 ASN 135 -0.69862 + 89 GLU 133 ASN 135 -1.78033 + 90 ASN 135 GLU 137 -1.11057 + 91 ASN 135 ALA 138 -0.45628 + 92 ALA 136 ALA 138 -1.12314 + 93 ALA 136 ASP 139 -0.60914 + 94 GLU 137 ASP 139 -2.25439 + 95 GLU 137 ARG 140 -0.74105 + 96 ALA 138 ARG 140 -1.31207 + 97 ALA 138 LYS 141 -0.62228 + 98 ASP 139 LYS 141 -1.15688 + 99 ASP 139 PHE 142 -0.31947 +100 ARG 140 PHE 142 -0.58334 +101 ARG 140 GLU 143 -0.40298 +102 LYS 141 GLU 143 -1.45206 +103 LYS 141 GLU 144 -0.43176 +104 PHE 142 GLU 144 -0.90303 +105 PHE 142 LEU 145 -0.43000 +106 GLU 143 LEU 145 -1.73544 +107 GLU 143 VAL 146 -0.44371 +108 GLU 144 VAL 146 -0.70626 +109 GLU 144 GLN 147 -0.35090 +110 LEU 145 GLN 147 -1.08181 +111 LEU 145 THR 148 -0.30793 +112 VAL 146 THR 148 -0.60754 +113 VAL 146 ARG 149 -0.39365 +114 GLN 147 ARG 149 -1.13268 +115 GLN 147 ASN 150 -0.47139 +116 THR 148 ASN 150 -0.97036 +117 THR 148 GLN 151 -0.33880 +118 ARG 149 GLN 151 -1.76108 +119 ARG 149 GLY 152 -0.57824 +120 ASN 150 GLY 152 -1.09482 +121 ASN 150 ASP 153 -0.34319 +122 GLN 151 ASP 153 -1.12689 +123 GLN 151 HIS 154 -0.54589 +124 GLY 152 HIS 154 -2.01439 +125 GLY 152 LEU 155 -0.76296 +126 ASP 153 LEU 155 -1.21763 +127 ASP 153 LEU 156 -0.52752 +128 HIS 154 LEU 156 -1.01988 +129 HIS 154 HIS 157 -0.50011 +130 LEU 155 HIS 157 -0.92330 +131 LEU 155 SER 158 -0.52362 +132 LEU 156 SER 158 -1.03937 +133 LEU 156 THR 159 -0.55898 +134 HIS 157 THR 159 -0.98577 +135 SER 158 ARG 160 -0.51277 +136 SER 158 LYS 161 -0.35723 +137 THR 159 LYS 161 -1.18247 +138 THR 159 GLN 162 -0.31733 +139 ARG 160 GLN 162 -0.57275 +140 LYS 161 VAL 163 -1.28923 +141 LYS 161 GLU 164 -0.31752 +142 GLN 162 GLU 164 -0.61391 +143 VAL 163 GLU 165 -1.01085 +144 VAL 163 ALA 166 -0.46437 +145 GLU 164 ALA 166 -1.67732 +146 ALA 166 ASP 168 -1.04564 +147 ALA 166 LYS 169 -0.47036 +148 GLY 167 LYS 169 -0.71325 +149 PRO 171 ASP 173 -1.24136 +150 PRO 171 ASP 174 -0.62598 +151 ALA 172 ASP 174 -1.33100 +152 ALA 172 LYS 175 -0.45582 +153 ASP 173 LYS 175 -0.85343 +154 ASP 174 THR 176 -0.79351 +155 LYS 175 ALA 177 -0.78179 +156 LYS 175 ILE 178 -0.37110 +157 THR 176 ILE 178 -0.92722 +158 THR 176 GLU 179 -0.38362 +159 ALA 177 GLU 179 -1.00678 +160 ALA 177 SER 180 -0.58096 +161 ILE 178 SER 180 -1.49605 +162 ILE 178 ALA 181 -0.64739 +163 GLU 179 ALA 181 -1.02173 +164 GLU 179 LEU 182 -0.40307 +165 SER 180 LEU 182 -0.99847 +166 SER 180 THR 183 -0.39061 +167 ALA 181 THR 183 -1.04775 +168 ALA 181 ALA 184 -0.45945 +169 LEU 182 ALA 184 -1.15875 +170 LEU 182 LEU 185 -0.50200 +171 THR 183 LEU 185 -1.15978 +172 THR 183 GLU 186 -0.43890 +173 ALA 184 GLU 186 -1.12877 +174 ALA 184 THR 187 -0.53965 +175 LEU 185 THR 187 -1.26239 +176 LEU 185 ALA 188 -0.50938 +177 GLU 186 ALA 188 -1.02337 +178 GLU 186 LEU 189 -0.35680 +179 THR 187 LEU 189 -1.12407 +180 ALA 188 LYS 190 -0.76450 +181 ASP 193 ALA 195 -1.06364 +182 ASP 193 ALA 196 -0.41203 +183 LYS 194 ALA 196 -1.07758 +184 LYS 194 ILE 197 -0.59274 +185 ALA 195 ILE 197 -1.45395 +186 ALA 195 GLU 198 -0.80637 +187 ALA 196 GLU 198 -1.34970 +188 ALA 196 ALA 199 -0.35087 +189 ILE 197 ALA 199 -0.68010 +190 ILE 197 LYS 200 -0.33412 +191 GLU 198 LYS 200 -0.97198 +192 GLU 198 MET 201 -0.37951 +193 ALA 199 MET 201 -0.98665 +194 ALA 199 GLN 202 -0.53730 +195 LYS 200 GLN 202 -2.19626 +196 LYS 200 GLU 203 -0.65323 +197 MET 201 GLU 203 -1.12972 +198 MET 201 LEU 204 -0.48440 +199 GLN 202 LEU 204 -1.27578 +200 GLN 202 ALA 205 -0.61595 +201 GLU 203 ALA 205 -1.21877 +202 GLU 203 GLN 206 -0.38407 +203 LEU 204 GLN 206 -0.98091 +204 LEU 204 VAL 207 -0.42951 +205 ALA 205 VAL 207 -0.74245 +206 SER 208 LYS 210 -0.88692 +207 SER 208 LEU 211 -0.33549 +208 GLN 209 LEU 211 -0.77403 +209 GLN 209 MET 212 -0.34256 +210 LYS 210 MET 212 -1.29012 +211 LYS 210 GLU 213 -0.48365 +212 LEU 211 GLU 213 -1.20124 +213 LEU 211 ILE 214 -0.64001 +214 MET 212 ILE 214 -1.26611 +215 MET 212 ALA 215 -0.54570 +216 GLU 213 ALA 215 -0.90496 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61749 + 2 VAL 7 THR 29 -0.65783 + 3 PRO 9 LYS 27 -0.40383 + 4 LEU 10 ALA 26 -0.46828 + 5 LEU 10 GLY 56 -0.30575 + 6 SER 11 ILE 25 -0.72327 + 7 SER 11 GLN 55 -0.96435 + 8 LEU 12 THR 23 -0.44811 + 9 LEU 12 LEU 54 -0.60960 + 10 GLY 13 THR 22 -0.33027 + 11 GLY 13 VAL 53 -0.51252 + 12 ILE 14 MET 21 -0.37061 + 13 GLU 15 VAL 20 -0.87415 + 14 THR 16 GLY 18 -1.65318 + 15 VAL 20 ARG 60 -0.67503 + 16 ALA 26 ASN 28 -0.56304 + 17 PRO 32 ILE 91 -0.37784 + 18 THR 33 ASP 90 -0.48949 + 19 LYS 34 PHE 89 -0.43959 + 20 HIS 35 THR 88 -0.45339 + 21 SER 36 VAL 87 -0.47138 + 22 PHE 39 ARG 219 -0.89351 + 23 ALA 42 ARG 80 -0.31926 + 24 GLU 43 ASN 45 -0.61132 + 25 GLU 43 PRO 79 -0.79732 + 26 ASP 44 ALA 78 -0.30947 + 27 SER 47 GLY 74 -0.38844 + 28 ALA 48 LEU 72 -0.42297 + 29 VAL 49 THR 223 -0.80579 + 30 SER 50 PHE 70 -0.65516 + 31 ILE 51 GLN 69 -0.77798 + 32 HIS 52 GLY 68 -0.63993 + 33 VAL 53 SER 66 -0.99734 + 34 LEU 54 LYS 65 -0.60969 + 35 GLN 55 ASN 64 -0.30108 + 36 ARG 60 ALA 62 -1.02749 + 37 ALA 61 ASP 63 -0.86798 + 38 ILE 85 ALA 101 -0.58606 + 39 PHE 89 HIS 98 -0.43671 + 40 ASP 90 LEU 97 -0.67263 + 41 ILE 91 GLY 95 -0.46212 + 42 ASP 92 ASP 94 -0.98721 + 43 ILE 96 ILE 114 -0.33905 + 44 LEU 97 THR 113 -0.49778 + 45 HIS 98 ILE 112 -0.56402 + 46 VAL 99 LYS 111 -0.47500 + 47 SER 100 GLN 110 -0.50371 + 48 ALA 101 LYS 108 -0.35505 + 49 LYS 102 GLY 107 -0.62415 + 50 ASP 103 ASN 105 -0.68460 + 51 LYS 115 SER 117 -0.93042 + 52 LEU 120 GLU 124 -0.44112 + 53 ASN 121 ASP 123 -1.14070 + 54 ASN 121 GLU 124 -0.68794 + 55 GLU 122 GLU 124 -1.73069 + 56 GLU 122 ILE 125 -0.47611 + 57 ASP 123 ILE 125 -0.83133 + 58 ASP 123 GLN 126 -0.36791 + 59 GLU 124 GLN 126 -1.29488 + 60 GLU 124 LYS 127 -0.59372 + 61 ILE 125 LYS 127 -1.67558 + 62 ILE 125 MET 128 -0.45236 + 63 GLN 126 MET 128 -1.46081 + 64 GLN 126 VAL 129 -0.78398 + 65 LYS 127 VAL 129 -1.53078 + 66 LYS 127 ARG 130 -0.56023 + 67 MET 128 ARG 130 -0.85695 + 68 MET 128 ASP 131 -0.44595 + 69 VAL 129 ASP 131 -1.00873 + 70 ASP 131 GLU 133 -1.31105 + 71 ASP 131 ALA 134 -0.43223 + 72 ALA 132 ALA 134 -0.92909 + 73 ALA 132 ASN 135 -0.69862 + 74 GLU 133 ASN 135 -1.78033 + 75 ASN 135 GLU 137 -1.11057 + 76 ASN 135 ALA 138 -0.45628 + 77 ALA 136 ALA 138 -1.12314 + 78 ALA 136 ASP 139 -0.60914 + 79 GLU 137 ASP 139 -2.25439 + 80 GLU 137 ARG 140 -0.74105 + 81 ALA 138 ARG 140 -1.31207 + 82 ALA 138 LYS 141 -0.62228 + 83 ASP 139 LYS 141 -1.15688 + 84 ASP 139 PHE 142 -0.31947 + 85 ARG 140 PHE 142 -0.58334 + 86 ARG 140 GLU 143 -0.40298 + 87 LYS 141 GLU 143 -1.45206 + 88 LYS 141 GLU 144 -0.43176 + 89 PHE 142 GLU 144 -0.90303 + 90 PHE 142 LEU 145 -0.43000 + 91 GLU 143 LEU 145 -1.73544 + 92 GLU 143 VAL 146 -0.44371 + 93 GLU 144 VAL 146 -0.70626 + 94 GLU 144 GLN 147 -0.35090 + 95 LEU 145 GLN 147 -1.08181 + 96 LEU 145 THR 148 -0.30793 + 97 VAL 146 THR 148 -0.60754 + 98 VAL 146 ARG 149 -0.39365 + 99 GLN 147 ARG 149 -1.13268 +100 GLN 147 ASN 150 -0.47139 +101 THR 148 ASN 150 -0.97036 +102 THR 148 GLN 151 -0.33880 +103 ARG 149 GLN 151 -1.76108 +104 ARG 149 GLY 152 -0.57824 +105 ASN 150 GLY 152 -1.09482 +106 ASN 150 ASP 153 -0.34319 +107 GLN 151 ASP 153 -1.12689 +108 GLN 151 HIS 154 -0.54589 +109 GLY 152 HIS 154 -2.01439 +110 GLY 152 LEU 155 -0.76296 +111 ASP 153 LEU 155 -1.21763 +112 ASP 153 LEU 156 -0.52752 +113 HIS 154 LEU 156 -1.01988 +114 HIS 154 HIS 157 -0.50011 +115 LEU 155 HIS 157 -0.92330 +116 LEU 155 SER 158 -0.52362 +117 LEU 156 SER 158 -1.03937 +118 LEU 156 THR 159 -0.55898 +119 HIS 157 THR 159 -0.98577 +120 SER 158 ARG 160 -0.51277 +121 SER 158 LYS 161 -0.35723 +122 THR 159 LYS 161 -1.18247 +123 THR 159 GLN 162 -0.31733 +124 ARG 160 GLN 162 -0.57275 +125 LYS 161 VAL 163 -1.28923 +126 LYS 161 GLU 164 -0.31752 +127 GLN 162 GLU 164 -0.61391 +128 VAL 163 GLU 165 -1.01085 +129 VAL 163 ALA 166 -0.46437 +130 GLU 164 ALA 166 -1.67732 +131 ALA 166 ASP 168 -1.04564 +132 ALA 166 LYS 169 -0.47036 +133 GLY 167 LYS 169 -0.71325 +134 PRO 171 ASP 173 -1.24136 +135 PRO 171 ASP 174 -0.62598 +136 ALA 172 ASP 174 -1.33100 +137 ALA 172 LYS 175 -0.45582 +138 ASP 173 LYS 175 -0.85343 +139 ASP 174 THR 176 -0.79351 +140 LYS 175 ALA 177 -0.78179 +141 LYS 175 ILE 178 -0.37110 +142 THR 176 ILE 178 -0.92722 +143 THR 176 GLU 179 -0.38362 +144 ALA 177 GLU 179 -1.00678 +145 ALA 177 SER 180 -0.58096 +146 ILE 178 SER 180 -1.49605 +147 ILE 178 ALA 181 -0.64739 +148 GLU 179 ALA 181 -1.02173 +149 GLU 179 LEU 182 -0.40307 +150 SER 180 LEU 182 -0.99847 +151 SER 180 THR 183 -0.39061 +152 ALA 181 THR 183 -1.04775 +153 ALA 181 ALA 184 -0.45945 +154 LEU 182 ALA 184 -1.15875 +155 LEU 182 LEU 185 -0.50200 +156 THR 183 LEU 185 -1.15978 +157 THR 183 GLU 186 -0.43890 +158 ALA 184 GLU 186 -1.12877 +159 ALA 184 THR 187 -0.53965 +160 LEU 185 THR 187 -1.26239 +161 LEU 185 ALA 188 -0.50938 +162 GLU 186 ALA 188 -1.02337 +163 GLU 186 LEU 189 -0.35680 +164 THR 187 LEU 189 -1.12407 +165 ALA 188 LYS 190 -0.76450 +166 ASP 193 ALA 195 -1.06364 +167 ASP 193 ALA 196 -0.41203 +168 LYS 194 ALA 196 -1.07758 +169 LYS 194 ILE 197 -0.59274 +170 ALA 195 ILE 197 -1.45395 +171 ALA 195 GLU 198 -0.80637 +172 ALA 196 GLU 198 -1.34970 +173 ALA 196 ALA 199 -0.35087 +174 ILE 197 ALA 199 -0.68010 +175 ILE 197 LYS 200 -0.33412 +176 GLU 198 LYS 200 -0.97198 +177 GLU 198 MET 201 -0.37951 +178 ALA 199 MET 201 -0.98665 +179 ALA 199 GLN 202 -0.53730 +180 LYS 200 GLN 202 -2.19626 +181 LYS 200 GLU 203 -0.65323 +182 MET 201 GLU 203 -1.12972 +183 MET 201 LEU 204 -0.48440 +184 GLN 202 LEU 204 -1.27578 +185 GLN 202 ALA 205 -0.61595 +186 GLU 203 ALA 205 -1.21877 +187 GLU 203 GLN 206 -0.38407 +188 LEU 204 GLN 206 -0.98091 +189 LEU 204 VAL 207 -0.42951 +190 ALA 205 VAL 207 -0.74245 +191 SER 208 LYS 210 -0.88692 +192 SER 208 LEU 211 -0.33549 +193 GLN 209 LEU 211 -0.77403 +194 GLN 209 MET 212 -0.34256 +195 LYS 210 MET 212 -1.29012 +196 LYS 210 GLU 213 -0.48365 +197 LEU 211 GLU 213 -1.20124 +198 LEU 211 ILE 214 -0.64001 +199 MET 212 ILE 214 -1.26611 +200 MET 212 ALA 215 -0.54570 +201 GLU 213 ALA 215 -0.90496 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.403363666127310 1 + roznica 0.401775120127502 1 + roznica 0.400198168614864 1 + roznica 0.398633946651535 1 + roznica 0.397083549865753 1 + roznica 0.395548040297779 1 + roznica 0.394028451473659 1 + roznica 0.392525792637051 1 + roznica 0.391041052083812 1 + roznica 0.389575199533596 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 ASP 193 ILE 197 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.498790790596 + VDW energy between peptide-group centers: -384.680727026618 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.62044 + 2 VAL 7 ASN 28 -0.65144 + 3 VAL 7 THR 29 -0.64918 + 4 THR 8 LYS 27 -0.30714 + 5 PRO 9 LYS 27 -0.40593 + 6 LEU 10 ALA 26 -0.46130 + 7 LEU 10 GLN 55 -0.50331 + 8 LEU 10 GLY 56 -0.30718 + 9 SER 11 ILE 25 -0.72408 + 10 SER 11 GLN 55 -0.96243 + 11 LEU 12 THR 23 -0.45195 + 12 LEU 12 LEU 24 -0.38148 + 13 LEU 12 LEU 54 -0.61913 + 14 GLY 13 THR 22 -0.32964 + 15 GLY 13 VAL 53 -0.51776 + 16 ILE 14 MET 21 -0.36982 + 17 GLU 15 GLY 19 -0.54472 + 18 GLU 15 VAL 20 -0.88616 + 19 THR 16 GLY 18 -1.60999 + 20 GLY 19 ARG 60 -0.66664 + 21 VAL 20 LYS 59 -0.46206 + 22 VAL 20 ARG 60 -0.67182 + 23 ALA 26 ASN 28 -0.55600 + 24 PRO 32 ILE 91 -0.38045 + 25 THR 33 ASP 90 -0.48764 + 26 LYS 34 THR 88 -0.32635 + 27 LYS 34 PHE 89 -0.44875 + 28 HIS 35 THR 88 -0.45995 + 29 SER 36 VAL 87 -0.46347 + 30 PHE 39 ARG 219 -0.89367 + 31 THR 41 ARG 80 -0.31778 + 32 GLU 43 ASN 45 -0.63746 + 33 GLU 43 PRO 79 -0.69656 + 34 ASP 44 ALA 78 -0.30784 + 35 SER 47 ASP 73 -0.32307 + 36 SER 47 GLY 74 -0.37773 + 37 ALA 48 LEU 72 -0.41695 + 38 VAL 49 THR 223 -0.79448 + 39 SER 50 PHE 70 -0.66716 + 40 ILE 51 GLN 69 -0.79457 + 41 HIS 52 GLY 68 -0.64230 + 42 VAL 53 SER 66 -0.99210 + 43 LEU 54 ASN 64 -0.35964 + 44 LEU 54 LYS 65 -0.60885 + 45 GLN 55 ASN 64 -0.30092 + 46 ARG 60 ALA 62 -1.01204 + 47 ALA 61 ASP 63 -0.86733 + 48 ILE 85 ALA 101 -0.57755 + 49 ILE 85 LYS 102 -0.31715 + 50 PHE 89 HIS 98 -0.43485 + 51 ASP 90 LEU 97 -0.67382 + 52 ILE 91 GLY 95 -0.46255 + 53 ILE 91 ILE 96 -0.43735 + 54 ASP 92 ASP 94 -0.97807 + 55 ILE 96 ILE 114 -0.34345 + 56 LEU 97 THR 113 -0.50001 + 57 HIS 98 ILE 112 -0.56248 + 58 VAL 99 LYS 111 -0.47513 + 59 SER 100 GLU 109 -0.42068 + 60 SER 100 GLN 110 -0.50699 + 61 ALA 101 LYS 108 -0.35678 + 62 LYS 102 GLY 107 -0.62788 + 63 LYS 102 LYS 108 -0.31161 + 64 ASP 103 ASN 105 -0.67300 + 65 LYS 115 SER 117 -0.91401 + 66 LEU 120 GLU 124 -0.42390 + 67 ASN 121 ASP 123 -1.10095 + 68 ASN 121 GLU 124 -0.61302 + 69 GLU 122 GLU 124 -1.52494 + 70 GLU 122 ILE 125 -0.46854 + 71 ASP 123 ILE 125 -0.89853 + 72 ASP 123 GLN 126 -0.39868 + 73 GLU 124 GLN 126 -1.41081 + 74 GLU 124 LYS 127 -0.60092 + 75 ILE 125 LYS 127 -1.58006 + 76 ILE 125 MET 128 -0.44583 + 77 GLN 126 MET 128 -1.36118 + 78 GLN 126 VAL 129 -0.74611 + 79 LYS 127 VAL 129 -1.61957 + 80 LYS 127 ARG 130 -0.57169 + 81 MET 128 ARG 130 -0.86433 + 82 MET 128 ASP 131 -0.44535 + 83 VAL 129 ASP 131 -0.99638 + 84 ASP 131 GLU 133 -1.38682 + 85 ASP 131 ALA 134 -0.44427 + 86 ALA 132 ALA 134 -0.94195 + 87 ALA 132 ASN 135 -0.63729 + 88 GLU 133 ASN 135 -1.51548 + 89 ASN 135 GLU 137 -1.18145 + 90 ASN 135 ALA 138 -0.47762 + 91 ALA 136 ALA 138 -1.12044 + 92 ALA 136 ASP 139 -0.59677 + 93 GLU 137 ASP 139 -2.05086 + 94 GLU 137 ARG 140 -0.69833 + 95 ALA 138 ARG 140 -1.32984 + 96 ALA 138 LYS 141 -0.61357 + 97 ASP 139 LYS 141 -1.14389 + 98 ASP 139 PHE 142 -0.34378 + 99 ARG 140 PHE 142 -0.62927 +100 ARG 140 GLU 143 -0.42484 +101 LYS 141 GLU 143 -1.49860 +102 LYS 141 GLU 144 -0.42901 +103 PHE 142 GLU 144 -0.88574 +104 PHE 142 LEU 145 -0.41781 +105 GLU 143 LEU 145 -1.58027 +106 GLU 143 VAL 146 -0.42666 +107 GLU 144 VAL 146 -0.73214 +108 GLU 144 GLN 147 -0.35209 +109 LEU 145 GLN 147 -1.06775 +110 LEU 145 THR 148 -0.32747 +111 VAL 146 THR 148 -0.63354 +112 VAL 146 ARG 149 -0.41343 +113 GLN 147 ARG 149 -1.18590 +114 GLN 147 ASN 150 -0.47775 +115 THR 148 ASN 150 -0.96242 +116 THR 148 GLN 151 -0.34176 +117 ARG 149 GLN 151 -1.61680 +118 ARG 149 GLY 152 -0.54922 +119 ASN 150 GLY 152 -1.09921 +120 ASN 150 ASP 153 -0.34894 +121 GLN 151 ASP 153 -1.14190 +122 GLN 151 HIS 154 -0.55120 +123 GLY 152 HIS 154 -1.97922 +124 GLY 152 LEU 155 -0.75999 +125 ASP 153 LEU 155 -1.21352 +126 ASP 153 LEU 156 -0.52718 +127 HIS 154 LEU 156 -1.03114 +128 HIS 154 HIS 157 -0.50673 +129 LEU 155 HIS 157 -0.92882 +130 LEU 155 SER 158 -0.52203 +131 LEU 156 SER 158 -1.02173 +132 LEU 156 THR 159 -0.53903 +133 HIS 157 THR 159 -0.98414 +134 SER 158 ARG 160 -0.54840 +135 SER 158 LYS 161 -0.37924 +136 THR 159 LYS 161 -1.22456 +137 THR 159 GLN 162 -0.31769 +138 ARG 160 GLN 162 -0.57665 +139 LYS 161 VAL 163 -1.20200 +140 LYS 161 GLU 164 -0.32426 +141 GLN 162 GLU 164 -0.68934 +142 VAL 163 GLU 165 -1.07392 +143 VAL 163 ALA 166 -0.46960 +144 GLU 164 ALA 166 -1.53141 +145 ALA 166 ASP 168 -1.04170 +146 ALA 166 LYS 169 -0.46465 +147 GLY 167 LYS 169 -0.70277 +148 PRO 171 ASP 173 -1.22075 +149 PRO 171 ASP 174 -0.62501 +150 ALA 172 ASP 174 -1.34482 +151 ALA 172 LYS 175 -0.46046 +152 ASP 173 LYS 175 -0.85404 +153 ASP 174 THR 176 -0.78865 +154 LYS 175 ALA 177 -0.79133 +155 LYS 175 ILE 178 -0.37521 +156 THR 176 ILE 178 -0.92558 +157 THR 176 GLU 179 -0.38281 +158 ALA 177 GLU 179 -1.01393 +159 ALA 177 SER 180 -0.57231 +160 ILE 178 SER 180 -1.45835 +161 ILE 178 ALA 181 -0.64436 +162 GLU 179 ALA 181 -1.03930 +163 GLU 179 LEU 182 -0.40633 +164 SER 180 LEU 182 -1.00202 +165 SER 180 THR 183 -0.39391 +166 ALA 181 THR 183 -1.04291 +167 ALA 181 ALA 184 -0.45833 +168 LEU 182 ALA 184 -1.15703 +169 LEU 182 LEU 185 -0.50060 +170 THR 183 LEU 185 -1.15168 +171 THR 183 GLU 186 -0.43603 +172 ALA 184 GLU 186 -1.11283 +173 ALA 184 THR 187 -0.54403 +174 LEU 185 THR 187 -1.27828 +175 LEU 185 ALA 188 -0.51434 +176 GLU 186 ALA 188 -1.02073 +177 GLU 186 LEU 189 -0.35441 +178 THR 187 LEU 189 -1.11294 +179 ALA 188 LYS 190 -0.74671 +180 ASP 193 ALA 195 -1.06323 +181 ASP 193 ALA 196 -0.41604 +182 LYS 194 ALA 196 -1.09788 +183 LYS 194 ILE 197 -0.59269 +184 ALA 195 ILE 197 -1.43186 +185 ALA 195 GLU 198 -0.79224 +186 ALA 196 GLU 198 -1.33724 +187 ALA 196 ALA 199 -0.35406 +188 ILE 197 ALA 199 -0.69028 +189 ILE 197 LYS 200 -0.34621 +190 GLU 198 LYS 200 -1.02043 +191 GLU 198 MET 201 -0.38640 +192 ALA 199 MET 201 -0.96507 +193 ALA 199 GLN 202 -0.52250 +194 LYS 200 GLN 202 -2.08875 +195 LYS 200 GLU 203 -0.63323 +196 MET 201 GLU 203 -1.12370 +197 MET 201 LEU 204 -0.48958 +198 GLN 202 LEU 204 -1.30126 +199 GLN 202 ALA 205 -0.62894 +200 GLU 203 ALA 205 -1.23574 +201 GLU 203 GLN 206 -0.38348 +202 LEU 204 GLN 206 -0.96549 +203 LEU 204 VAL 207 -0.42531 +204 ALA 205 VAL 207 -0.74392 +205 SER 208 LYS 210 -0.88520 +206 SER 208 LEU 211 -0.33965 +207 GLN 209 LEU 211 -0.78439 +208 GLN 209 MET 212 -0.34511 +209 LYS 210 MET 212 -1.28059 +210 LYS 210 GLU 213 -0.47924 +211 LEU 211 GLU 213 -1.19020 +212 LEU 211 ILE 214 -0.63081 +213 MET 212 ILE 214 -1.24936 +214 MET 212 ALA 215 -0.54704 +215 GLU 213 ALA 215 -0.92289 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.62044 + 2 VAL 7 ASN 28 -0.65144 + 3 PRO 9 LYS 27 -0.40593 + 4 LEU 10 ALA 26 -0.46130 + 5 LEU 10 GLY 56 -0.30718 + 6 SER 11 ILE 25 -0.72408 + 7 SER 11 GLN 55 -0.96243 + 8 LEU 12 THR 23 -0.45195 + 9 LEU 12 LEU 54 -0.61913 + 10 GLY 13 THR 22 -0.32964 + 11 GLY 13 VAL 53 -0.51776 + 12 ILE 14 MET 21 -0.36982 + 13 GLU 15 VAL 20 -0.88616 + 14 THR 16 GLY 18 -1.60999 + 15 VAL 20 ARG 60 -0.67182 + 16 ALA 26 ASN 28 -0.55600 + 17 PRO 32 ILE 91 -0.38045 + 18 THR 33 ASP 90 -0.48764 + 19 LYS 34 PHE 89 -0.44875 + 20 HIS 35 THR 88 -0.45995 + 21 SER 36 VAL 87 -0.46347 + 22 PHE 39 ARG 219 -0.89367 + 23 THR 41 ARG 80 -0.31778 + 24 GLU 43 ASN 45 -0.63746 + 25 GLU 43 PRO 79 -0.69656 + 26 ASP 44 ALA 78 -0.30784 + 27 SER 47 GLY 74 -0.37773 + 28 ALA 48 LEU 72 -0.41695 + 29 VAL 49 THR 223 -0.79448 + 30 SER 50 PHE 70 -0.66716 + 31 ILE 51 GLN 69 -0.79457 + 32 HIS 52 GLY 68 -0.64230 + 33 VAL 53 SER 66 -0.99210 + 34 LEU 54 LYS 65 -0.60885 + 35 GLN 55 ASN 64 -0.30092 + 36 ARG 60 ALA 62 -1.01204 + 37 ALA 61 ASP 63 -0.86733 + 38 ILE 85 ALA 101 -0.57755 + 39 PHE 89 HIS 98 -0.43485 + 40 ASP 90 LEU 97 -0.67382 + 41 ILE 91 GLY 95 -0.46255 + 42 ASP 92 ASP 94 -0.97807 + 43 ILE 96 ILE 114 -0.34345 + 44 LEU 97 THR 113 -0.50001 + 45 HIS 98 ILE 112 -0.56248 + 46 VAL 99 LYS 111 -0.47513 + 47 SER 100 GLN 110 -0.50699 + 48 ALA 101 LYS 108 -0.35678 + 49 LYS 102 GLY 107 -0.62788 + 50 ASP 103 ASN 105 -0.67300 + 51 LYS 115 SER 117 -0.91401 + 52 LEU 120 GLU 124 -0.42390 + 53 ASN 121 ASP 123 -1.10095 + 54 ASN 121 GLU 124 -0.61302 + 55 GLU 122 GLU 124 -1.52494 + 56 GLU 122 ILE 125 -0.46854 + 57 ASP 123 ILE 125 -0.89853 + 58 ASP 123 GLN 126 -0.39868 + 59 GLU 124 GLN 126 -1.41081 + 60 GLU 124 LYS 127 -0.60092 + 61 ILE 125 LYS 127 -1.58006 + 62 ILE 125 MET 128 -0.44583 + 63 GLN 126 MET 128 -1.36118 + 64 GLN 126 VAL 129 -0.74611 + 65 LYS 127 VAL 129 -1.61957 + 66 LYS 127 ARG 130 -0.57169 + 67 MET 128 ARG 130 -0.86433 + 68 MET 128 ASP 131 -0.44535 + 69 VAL 129 ASP 131 -0.99638 + 70 ASP 131 GLU 133 -1.38682 + 71 ASP 131 ALA 134 -0.44427 + 72 ALA 132 ALA 134 -0.94195 + 73 ALA 132 ASN 135 -0.63729 + 74 GLU 133 ASN 135 -1.51548 + 75 ASN 135 GLU 137 -1.18145 + 76 ASN 135 ALA 138 -0.47762 + 77 ALA 136 ALA 138 -1.12044 + 78 ALA 136 ASP 139 -0.59677 + 79 GLU 137 ASP 139 -2.05086 + 80 GLU 137 ARG 140 -0.69833 + 81 ALA 138 ARG 140 -1.32984 + 82 ALA 138 LYS 141 -0.61357 + 83 ASP 139 LYS 141 -1.14389 + 84 ASP 139 PHE 142 -0.34378 + 85 ARG 140 PHE 142 -0.62927 + 86 ARG 140 GLU 143 -0.42484 + 87 LYS 141 GLU 143 -1.49860 + 88 LYS 141 GLU 144 -0.42901 + 89 PHE 142 GLU 144 -0.88574 + 90 PHE 142 LEU 145 -0.41781 + 91 GLU 143 LEU 145 -1.58027 + 92 GLU 143 VAL 146 -0.42666 + 93 GLU 144 VAL 146 -0.73214 + 94 GLU 144 GLN 147 -0.35209 + 95 LEU 145 GLN 147 -1.06775 + 96 LEU 145 THR 148 -0.32747 + 97 VAL 146 THR 148 -0.63354 + 98 VAL 146 ARG 149 -0.41343 + 99 GLN 147 ARG 149 -1.18590 +100 GLN 147 ASN 150 -0.47775 +101 THR 148 ASN 150 -0.96242 +102 THR 148 GLN 151 -0.34176 +103 ARG 149 GLN 151 -1.61680 +104 ARG 149 GLY 152 -0.54922 +105 ASN 150 GLY 152 -1.09921 +106 ASN 150 ASP 153 -0.34894 +107 GLN 151 ASP 153 -1.14190 +108 GLN 151 HIS 154 -0.55120 +109 GLY 152 HIS 154 -1.97922 +110 GLY 152 LEU 155 -0.75999 +111 ASP 153 LEU 155 -1.21352 +112 ASP 153 LEU 156 -0.52718 +113 HIS 154 LEU 156 -1.03114 +114 HIS 154 HIS 157 -0.50673 +115 LEU 155 HIS 157 -0.92882 +116 LEU 155 SER 158 -0.52203 +117 LEU 156 SER 158 -1.02173 +118 LEU 156 THR 159 -0.53903 +119 HIS 157 THR 159 -0.98414 +120 SER 158 ARG 160 -0.54840 +121 SER 158 LYS 161 -0.37924 +122 THR 159 LYS 161 -1.22456 +123 THR 159 GLN 162 -0.31769 +124 ARG 160 GLN 162 -0.57665 +125 LYS 161 VAL 163 -1.20200 +126 LYS 161 GLU 164 -0.32426 +127 GLN 162 GLU 164 -0.68934 +128 VAL 163 GLU 165 -1.07392 +129 VAL 163 ALA 166 -0.46960 +130 GLU 164 ALA 166 -1.53141 +131 ALA 166 ASP 168 -1.04170 +132 ALA 166 LYS 169 -0.46465 +133 GLY 167 LYS 169 -0.70277 +134 PRO 171 ASP 173 -1.22075 +135 PRO 171 ASP 174 -0.62501 +136 ALA 172 ASP 174 -1.34482 +137 ALA 172 LYS 175 -0.46046 +138 ASP 173 LYS 175 -0.85404 +139 ASP 174 THR 176 -0.78865 +140 LYS 175 ALA 177 -0.79133 +141 LYS 175 ILE 178 -0.37521 +142 THR 176 ILE 178 -0.92558 +143 THR 176 GLU 179 -0.38281 +144 ALA 177 GLU 179 -1.01393 +145 ALA 177 SER 180 -0.57231 +146 ILE 178 SER 180 -1.45835 +147 ILE 178 ALA 181 -0.64436 +148 GLU 179 ALA 181 -1.03930 +149 GLU 179 LEU 182 -0.40633 +150 SER 180 LEU 182 -1.00202 +151 SER 180 THR 183 -0.39391 +152 ALA 181 THR 183 -1.04291 +153 ALA 181 ALA 184 -0.45833 +154 LEU 182 ALA 184 -1.15703 +155 LEU 182 LEU 185 -0.50060 +156 THR 183 LEU 185 -1.15168 +157 THR 183 GLU 186 -0.43603 +158 ALA 184 GLU 186 -1.11283 +159 ALA 184 THR 187 -0.54403 +160 LEU 185 THR 187 -1.27828 +161 LEU 185 ALA 188 -0.51434 +162 GLU 186 ALA 188 -1.02073 +163 GLU 186 LEU 189 -0.35441 +164 THR 187 LEU 189 -1.11294 +165 ALA 188 LYS 190 -0.74671 +166 ASP 193 ALA 195 -1.06323 +167 ASP 193 ALA 196 -0.41604 +168 LYS 194 ALA 196 -1.09788 +169 LYS 194 ILE 197 -0.59269 +170 ALA 195 ILE 197 -1.43186 +171 ALA 195 GLU 198 -0.79224 +172 ALA 196 GLU 198 -1.33724 +173 ALA 196 ALA 199 -0.35406 +174 ILE 197 ALA 199 -0.69028 +175 ILE 197 LYS 200 -0.34621 +176 GLU 198 LYS 200 -1.02043 +177 GLU 198 MET 201 -0.38640 +178 ALA 199 MET 201 -0.96507 +179 ALA 199 GLN 202 -0.52250 +180 LYS 200 GLN 202 -2.08875 +181 LYS 200 GLU 203 -0.63323 +182 MET 201 GLU 203 -1.12370 +183 MET 201 LEU 204 -0.48958 +184 GLN 202 LEU 204 -1.30126 +185 GLN 202 ALA 205 -0.62894 +186 GLU 203 ALA 205 -1.23574 +187 GLU 203 GLN 206 -0.38348 +188 LEU 204 GLN 206 -0.96549 +189 LEU 204 VAL 207 -0.42531 +190 ALA 205 VAL 207 -0.74392 +191 SER 208 LYS 210 -0.88520 +192 SER 208 LEU 211 -0.33965 +193 GLN 209 LEU 211 -0.78439 +194 GLN 209 MET 212 -0.34511 +195 LYS 210 MET 212 -1.28059 +196 LYS 210 GLU 213 -0.47924 +197 LEU 211 GLU 213 -1.19020 +198 LEU 211 ILE 214 -0.63081 +199 MET 212 ILE 214 -1.24936 +200 MET 212 ALA 215 -0.54704 +201 GLU 213 ALA 215 -0.92289 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.388129584590647 1 + roznica 0.386704743606567 1 + roznica 0.385301594819138 1 + roznica 0.383921038165748 1 + roznica 0.382563953205442 1 + roznica 0.381231196284502 1 + roznica 0.379923596989315 1 + roznica 0.378641954011065 1 + roznica 0.377387030487953 1 + roznica 0.376159549006564 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ASN 135 ASP 139 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.634496590577 + VDW energy between peptide-group centers: -389.625138627510 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61933 + 2 VAL 7 ASN 28 -0.65826 + 3 VAL 7 THR 29 -0.64084 + 4 THR 8 LYS 27 -0.30861 + 5 PRO 9 LYS 27 -0.40838 + 6 LEU 10 ALA 26 -0.45442 + 7 LEU 10 GLN 55 -0.50132 + 8 LEU 10 GLY 56 -0.30862 + 9 SER 11 ILE 25 -0.72440 + 10 SER 11 GLN 55 -0.96131 + 11 LEU 12 THR 23 -0.45645 + 12 LEU 12 LEU 24 -0.38066 + 13 LEU 12 LEU 54 -0.62718 + 14 GLY 13 THR 22 -0.33041 + 15 GLY 13 VAL 53 -0.52565 + 16 ILE 14 MET 21 -0.37078 + 17 GLU 15 GLY 19 -0.54057 + 18 GLU 15 VAL 20 -0.89706 + 19 THR 16 GLY 18 -1.55380 + 20 GLY 19 ARG 60 -0.66581 + 21 VAL 20 LYS 59 -0.45176 + 22 VAL 20 ARG 60 -0.66440 + 23 ALA 26 ASN 28 -0.54496 + 24 PRO 32 ILE 91 -0.38219 + 25 THR 33 ASP 90 -0.48524 + 26 LYS 34 THR 88 -0.32951 + 27 LYS 34 PHE 89 -0.45777 + 28 HIS 35 THR 88 -0.46622 + 29 SER 36 VAL 87 -0.45557 + 30 PHE 39 ARG 219 -0.89303 + 31 THR 41 ARG 80 -0.31836 + 32 GLU 43 ASN 45 -0.66637 + 33 GLU 43 PRO 79 -0.61004 + 34 ASP 44 ALA 78 -0.30634 + 35 SER 47 ASP 73 -0.32426 + 36 SER 47 GLY 74 -0.36621 + 37 ALA 48 LEU 72 -0.41195 + 38 VAL 49 THR 223 -0.78505 + 39 SER 50 PHE 70 -0.68112 + 40 ILE 51 GLN 69 -0.81510 + 41 HIS 52 GLY 68 -0.64326 + 42 VAL 53 SER 66 -0.98447 + 43 LEU 54 ASN 64 -0.36062 + 44 LEU 54 LYS 65 -0.60598 + 45 GLN 55 ASN 64 -0.30073 + 46 ARG 60 ALA 62 -0.99679 + 47 ALA 61 ASP 63 -0.86584 + 48 ILE 85 ALA 101 -0.57343 + 49 ILE 85 LYS 102 -0.30873 + 50 PHE 89 HIS 98 -0.43083 + 51 ASP 90 LEU 97 -0.67602 + 52 ILE 91 GLY 95 -0.46441 + 53 ILE 91 ILE 96 -0.43539 + 54 ASP 92 ASP 94 -0.97072 + 55 ILE 96 ILE 114 -0.34714 + 56 LEU 97 THR 113 -0.50382 + 57 HIS 98 ILE 112 -0.55864 + 58 VAL 99 LYS 111 -0.47686 + 59 SER 100 GLU 109 -0.41563 + 60 SER 100 GLN 110 -0.50673 + 61 ALA 101 LYS 108 -0.35950 + 62 LYS 102 GLY 107 -0.63089 + 63 LYS 102 LYS 108 -0.30873 + 64 ASP 103 ASN 105 -0.66837 + 65 LYS 115 SER 117 -0.90217 + 66 LEU 120 GLU 124 -0.40775 + 67 ASN 121 ASP 123 -1.05890 + 68 ASN 121 GLU 124 -0.54963 + 69 GLU 122 GLU 124 -1.34996 + 70 GLU 122 ILE 125 -0.46260 + 71 ASP 123 ILE 125 -0.97532 + 72 ASP 123 GLN 126 -0.43101 + 73 GLU 124 GLN 126 -1.51657 + 74 GLU 124 LYS 127 -0.61126 + 75 ILE 125 LYS 127 -1.48757 + 76 ILE 125 MET 128 -0.43420 + 77 GLN 126 MET 128 -1.25792 + 78 GLN 126 VAL 129 -0.70379 + 79 LYS 127 VAL 129 -1.66189 + 80 LYS 127 ARG 130 -0.57659 + 81 MET 128 ARG 130 -0.86766 + 82 MET 128 ASP 131 -0.44609 + 83 VAL 129 ASP 131 -0.98384 + 84 ARG 130 ALA 132 -0.51057 + 85 ASP 131 GLU 133 -1.43632 + 86 ASP 131 ALA 134 -0.45281 + 87 ALA 132 ALA 134 -0.94719 + 88 ALA 132 ASN 135 -0.58429 + 89 GLU 133 ASN 135 -1.31315 + 90 ASN 135 GLU 137 -1.23900 + 91 ASN 135 ALA 138 -0.49630 + 92 ALA 136 ALA 138 -1.11222 + 93 ALA 136 ASP 139 -0.58076 + 94 GLU 137 ASP 139 -1.87702 + 95 GLU 137 ARG 140 -0.65847 + 96 ALA 138 ARG 140 -1.34613 + 97 ALA 138 LYS 141 -0.60638 + 98 ASP 139 LYS 141 -1.13537 + 99 ASP 139 PHE 142 -0.37091 +100 ARG 140 PHE 142 -0.68083 +101 ARG 140 GLU 143 -0.44555 +102 LYS 141 GLU 143 -1.52878 +103 LYS 141 GLU 144 -0.42439 +104 PHE 142 GLU 144 -0.86174 +105 PHE 142 LEU 145 -0.40362 +106 GLU 143 LEU 145 -1.45169 +107 GLU 143 VAL 146 -0.41109 +108 GLU 144 VAL 146 -0.75772 +109 GLU 144 GLN 147 -0.35379 +110 LEU 145 GLN 147 -1.05741 +111 LEU 145 THR 148 -0.34880 +112 VAL 146 THR 148 -0.66479 +113 VAL 146 ARG 149 -0.43321 +114 GLN 147 ARG 149 -1.22480 +115 GLN 147 ASN 150 -0.48154 +116 THR 148 ASN 150 -0.95169 +117 THR 148 GLN 151 -0.34276 +118 ARG 149 GLN 151 -1.48987 +119 ARG 149 GLY 152 -0.52221 +120 ASN 150 GLY 152 -1.10215 +121 ASN 150 ASP 153 -0.35472 +122 GLN 151 ASP 153 -1.15914 +123 GLN 151 HIS 154 -0.55639 +124 GLY 152 HIS 154 -1.94938 +125 GLY 152 LEU 155 -0.75659 +126 ASP 153 LEU 155 -1.20878 +127 ASP 153 LEU 156 -0.52728 +128 HIS 154 LEU 156 -1.04436 +129 HIS 154 HIS 157 -0.51424 +130 LEU 155 HIS 157 -0.93598 +131 LEU 155 SER 158 -0.52008 +132 LEU 156 SER 158 -1.00389 +133 LEU 156 THR 159 -0.52024 +134 HIS 157 THR 159 -0.97944 +135 SER 158 ARG 160 -0.58559 +136 SER 158 LYS 161 -0.39854 +137 THR 159 LYS 161 -1.25247 +138 THR 159 GLN 162 -0.31605 +139 ARG 160 GLN 162 -0.57201 +140 LYS 161 VAL 163 -1.14366 +141 LYS 161 GLU 164 -0.33352 +142 GLN 162 GLU 164 -0.76397 +143 VAL 163 GLU 165 -1.13333 +144 VAL 163 ALA 166 -0.47240 +145 GLU 164 ALA 166 -1.38576 +146 ALA 166 ASP 168 -1.03990 +147 ALA 166 LYS 169 -0.46197 +148 GLY 167 LYS 169 -0.69549 +149 PRO 171 ASP 173 -1.19886 +150 PRO 171 ASP 174 -0.62404 +151 ALA 172 ASP 174 -1.36252 +152 ALA 172 LYS 175 -0.46658 +153 ASP 173 LYS 175 -0.85808 +154 ASP 174 THR 176 -0.78253 +155 LYS 175 ALA 177 -0.80084 +156 LYS 175 ILE 178 -0.37984 +157 THR 176 ILE 178 -0.93290 +158 THR 176 GLU 179 -0.38234 +159 ALA 177 GLU 179 -1.01734 +160 ALA 177 SER 180 -0.56400 +161 ILE 178 SER 180 -1.42877 +162 ILE 178 ALA 181 -0.63991 +163 GLU 179 ALA 181 -1.05468 +164 GLU 179 LEU 182 -0.40975 +165 SER 180 LEU 182 -1.00501 +166 SER 180 THR 183 -0.39786 +167 ALA 181 THR 183 -1.04236 +168 ALA 181 ALA 184 -0.45762 +169 LEU 182 ALA 184 -1.15218 +170 LEU 182 LEU 185 -0.49889 +171 THR 183 LEU 185 -1.14468 +172 THR 183 GLU 186 -0.43325 +173 ALA 184 GLU 186 -1.10106 +174 ALA 184 THR 187 -0.54920 +175 LEU 185 THR 187 -1.29586 +176 LEU 185 ALA 188 -0.51937 +177 GLU 186 ALA 188 -1.01879 +178 GLU 186 LEU 189 -0.35165 +179 THR 187 LEU 189 -1.10178 +180 ALA 188 LYS 190 -0.72977 +181 ASP 193 ALA 195 -1.06443 +182 ASP 193 ALA 196 -0.41978 +183 LYS 194 ALA 196 -1.11784 +184 LYS 194 ILE 197 -0.59158 +185 ALA 195 ILE 197 -1.41149 +186 ALA 195 GLU 198 -0.78048 +187 ALA 196 GLU 198 -1.32508 +188 ALA 196 ALA 199 -0.35826 +189 ILE 197 ALA 199 -0.70519 +190 ILE 197 LYS 200 -0.35809 +191 GLU 198 LYS 200 -1.05905 +192 GLU 198 MET 201 -0.39235 +193 ALA 199 MET 201 -0.95229 +194 ALA 199 GLN 202 -0.50710 +195 LYS 200 GLN 202 -2.00085 +196 LYS 200 GLU 203 -0.61603 +197 MET 201 GLU 203 -1.12078 +198 MET 201 LEU 204 -0.49528 +199 GLN 202 LEU 204 -1.33404 +200 GLN 202 ALA 205 -0.64172 +201 GLU 203 ALA 205 -1.24663 +202 GLU 203 GLN 206 -0.38266 +203 LEU 204 GLN 206 -0.95126 +204 LEU 204 VAL 207 -0.41889 +205 ALA 205 VAL 207 -0.74422 +206 SER 208 LYS 210 -0.88535 +207 SER 208 LEU 211 -0.34470 +208 GLN 209 LEU 211 -0.79451 +209 GLN 209 MET 212 -0.34731 +210 LYS 210 MET 212 -1.26521 +211 LYS 210 GLU 213 -0.47471 +212 LEU 211 GLU 213 -1.17998 +213 LEU 211 ILE 214 -0.62144 +214 MET 212 ILE 214 -1.22790 +215 MET 212 ALA 215 -0.54766 +216 GLU 213 ALA 215 -0.94088 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61933 + 2 VAL 7 ASN 28 -0.65826 + 3 PRO 9 LYS 27 -0.40838 + 4 LEU 10 ALA 26 -0.45442 + 5 LEU 10 GLY 56 -0.30862 + 6 SER 11 ILE 25 -0.72440 + 7 SER 11 GLN 55 -0.96131 + 8 LEU 12 THR 23 -0.45645 + 9 LEU 12 LEU 54 -0.62718 + 10 GLY 13 THR 22 -0.33041 + 11 GLY 13 VAL 53 -0.52565 + 12 ILE 14 MET 21 -0.37078 + 13 GLU 15 VAL 20 -0.89706 + 14 THR 16 GLY 18 -1.55380 + 15 GLY 19 ARG 60 -0.66581 + 16 VAL 20 LYS 59 -0.45176 + 17 ALA 26 ASN 28 -0.54496 + 18 PRO 32 ILE 91 -0.38219 + 19 THR 33 ASP 90 -0.48524 + 20 LYS 34 PHE 89 -0.45777 + 21 HIS 35 THR 88 -0.46622 + 22 SER 36 VAL 87 -0.45557 + 23 PHE 39 ARG 219 -0.89303 + 24 THR 41 ARG 80 -0.31836 + 25 GLU 43 ASN 45 -0.66637 + 26 GLU 43 PRO 79 -0.61004 + 27 ASP 44 ALA 78 -0.30634 + 28 SER 47 GLY 74 -0.36621 + 29 ALA 48 LEU 72 -0.41195 + 30 VAL 49 THR 223 -0.78505 + 31 SER 50 PHE 70 -0.68112 + 32 ILE 51 GLN 69 -0.81510 + 33 HIS 52 GLY 68 -0.64326 + 34 VAL 53 SER 66 -0.98447 + 35 LEU 54 LYS 65 -0.60598 + 36 GLN 55 ASN 64 -0.30073 + 37 ARG 60 ALA 62 -0.99679 + 38 ALA 61 ASP 63 -0.86584 + 39 ILE 85 ALA 101 -0.57343 + 40 PHE 89 HIS 98 -0.43083 + 41 ASP 90 LEU 97 -0.67602 + 42 ILE 91 GLY 95 -0.46441 + 43 ASP 92 ASP 94 -0.97072 + 44 ILE 96 ILE 114 -0.34714 + 45 LEU 97 THR 113 -0.50382 + 46 HIS 98 ILE 112 -0.55864 + 47 VAL 99 LYS 111 -0.47686 + 48 SER 100 GLN 110 -0.50673 + 49 ALA 101 LYS 108 -0.35950 + 50 LYS 102 GLY 107 -0.63089 + 51 ASP 103 ASN 105 -0.66837 + 52 LYS 115 SER 117 -0.90217 + 53 LEU 120 GLU 124 -0.40775 + 54 ASN 121 ASP 123 -1.05890 + 55 ASN 121 GLU 124 -0.54963 + 56 GLU 122 GLU 124 -1.34996 + 57 GLU 122 ILE 125 -0.46260 + 58 ASP 123 ILE 125 -0.97532 + 59 ASP 123 GLN 126 -0.43101 + 60 GLU 124 GLN 126 -1.51657 + 61 GLU 124 LYS 127 -0.61126 + 62 ILE 125 LYS 127 -1.48757 + 63 ILE 125 MET 128 -0.43420 + 64 GLN 126 MET 128 -1.25792 + 65 GLN 126 VAL 129 -0.70379 + 66 LYS 127 VAL 129 -1.66189 + 67 LYS 127 ARG 130 -0.57659 + 68 MET 128 ARG 130 -0.86766 + 69 MET 128 ASP 131 -0.44609 + 70 VAL 129 ASP 131 -0.98384 + 71 ARG 130 ALA 132 -0.51057 + 72 ASP 131 GLU 133 -1.43632 + 73 ASP 131 ALA 134 -0.45281 + 74 ALA 132 ALA 134 -0.94719 + 75 ALA 132 ASN 135 -0.58429 + 76 GLU 133 ASN 135 -1.31315 + 77 ASN 135 GLU 137 -1.23900 + 78 ASN 135 ALA 138 -0.49630 + 79 ALA 136 ALA 138 -1.11222 + 80 ALA 136 ASP 139 -0.58076 + 81 GLU 137 ASP 139 -1.87702 + 82 GLU 137 ARG 140 -0.65847 + 83 ALA 138 ARG 140 -1.34613 + 84 ALA 138 LYS 141 -0.60638 + 85 ASP 139 LYS 141 -1.13537 + 86 ASP 139 PHE 142 -0.37091 + 87 ARG 140 PHE 142 -0.68083 + 88 ARG 140 GLU 143 -0.44555 + 89 LYS 141 GLU 143 -1.52878 + 90 LYS 141 GLU 144 -0.42439 + 91 PHE 142 GLU 144 -0.86174 + 92 PHE 142 LEU 145 -0.40362 + 93 GLU 143 LEU 145 -1.45169 + 94 GLU 143 VAL 146 -0.41109 + 95 GLU 144 VAL 146 -0.75772 + 96 GLU 144 GLN 147 -0.35379 + 97 LEU 145 GLN 147 -1.05741 + 98 LEU 145 THR 148 -0.34880 + 99 VAL 146 THR 148 -0.66479 +100 VAL 146 ARG 149 -0.43321 +101 GLN 147 ARG 149 -1.22480 +102 GLN 147 ASN 150 -0.48154 +103 THR 148 ASN 150 -0.95169 +104 THR 148 GLN 151 -0.34276 +105 ARG 149 GLN 151 -1.48987 +106 ARG 149 GLY 152 -0.52221 +107 ASN 150 GLY 152 -1.10215 +108 ASN 150 ASP 153 -0.35472 +109 GLN 151 ASP 153 -1.15914 +110 GLN 151 HIS 154 -0.55639 +111 GLY 152 HIS 154 -1.94938 +112 GLY 152 LEU 155 -0.75659 +113 ASP 153 LEU 155 -1.20878 +114 ASP 153 LEU 156 -0.52728 +115 HIS 154 LEU 156 -1.04436 +116 HIS 154 HIS 157 -0.51424 +117 LEU 155 HIS 157 -0.93598 +118 LEU 155 SER 158 -0.52008 +119 LEU 156 SER 158 -1.00389 +120 LEU 156 THR 159 -0.52024 +121 HIS 157 THR 159 -0.97944 +122 SER 158 ARG 160 -0.58559 +123 SER 158 LYS 161 -0.39854 +124 THR 159 LYS 161 -1.25247 +125 THR 159 GLN 162 -0.31605 +126 ARG 160 GLN 162 -0.57201 +127 LYS 161 VAL 163 -1.14366 +128 LYS 161 GLU 164 -0.33352 +129 GLN 162 GLU 164 -0.76397 +130 VAL 163 GLU 165 -1.13333 +131 VAL 163 ALA 166 -0.47240 +132 GLU 164 ALA 166 -1.38576 +133 ALA 166 ASP 168 -1.03990 +134 ALA 166 LYS 169 -0.46197 +135 GLY 167 LYS 169 -0.69549 +136 PRO 171 ASP 173 -1.19886 +137 PRO 171 ASP 174 -0.62404 +138 ALA 172 ASP 174 -1.36252 +139 ALA 172 LYS 175 -0.46658 +140 ASP 173 LYS 175 -0.85808 +141 ASP 174 THR 176 -0.78253 +142 LYS 175 ALA 177 -0.80084 +143 LYS 175 ILE 178 -0.37984 +144 THR 176 ILE 178 -0.93290 +145 THR 176 GLU 179 -0.38234 +146 ALA 177 GLU 179 -1.01734 +147 ALA 177 SER 180 -0.56400 +148 ILE 178 SER 180 -1.42877 +149 ILE 178 ALA 181 -0.63991 +150 GLU 179 ALA 181 -1.05468 +151 GLU 179 LEU 182 -0.40975 +152 SER 180 LEU 182 -1.00501 +153 SER 180 THR 183 -0.39786 +154 ALA 181 THR 183 -1.04236 +155 ALA 181 ALA 184 -0.45762 +156 LEU 182 ALA 184 -1.15218 +157 LEU 182 LEU 185 -0.49889 +158 THR 183 LEU 185 -1.14468 +159 THR 183 GLU 186 -0.43325 +160 ALA 184 GLU 186 -1.10106 +161 ALA 184 THR 187 -0.54920 +162 LEU 185 THR 187 -1.29586 +163 LEU 185 ALA 188 -0.51937 +164 GLU 186 ALA 188 -1.01879 +165 GLU 186 LEU 189 -0.35165 +166 THR 187 LEU 189 -1.10178 +167 ALA 188 LYS 190 -0.72977 +168 ASP 193 ALA 195 -1.06443 +169 ASP 193 ALA 196 -0.41978 +170 LYS 194 ALA 196 -1.11784 +171 LYS 194 ILE 197 -0.59158 +172 ALA 195 ILE 197 -1.41149 +173 ALA 195 GLU 198 -0.78048 +174 ALA 196 GLU 198 -1.32508 +175 ALA 196 ALA 199 -0.35826 +176 ILE 197 ALA 199 -0.70519 +177 ILE 197 LYS 200 -0.35809 +178 GLU 198 LYS 200 -1.05905 +179 GLU 198 MET 201 -0.39235 +180 ALA 199 MET 201 -0.95229 +181 ALA 199 GLN 202 -0.50710 +182 LYS 200 GLN 202 -2.00085 +183 LYS 200 GLU 203 -0.61603 +184 MET 201 GLU 203 -1.12078 +185 MET 201 LEU 204 -0.49528 +186 GLN 202 LEU 204 -1.33404 +187 GLN 202 ALA 205 -0.64172 +188 GLU 203 ALA 205 -1.24663 +189 GLU 203 GLN 206 -0.38266 +190 LEU 204 GLN 206 -0.95126 +191 LEU 204 VAL 207 -0.41889 +192 ALA 205 VAL 207 -0.74422 +193 SER 208 LYS 210 -0.88535 +194 SER 208 LEU 211 -0.34470 +195 GLN 209 LEU 211 -0.79451 +196 GLN 209 MET 212 -0.34731 +197 LYS 210 MET 212 -1.26521 +198 LYS 210 GLU 213 -0.47471 +199 LEU 211 GLU 213 -1.17998 +200 LEU 211 ILE 214 -0.62144 +201 MET 212 ILE 214 -1.22790 +202 MET 212 ALA 215 -0.54766 +203 GLU 213 ALA 215 -0.94088 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.374960591324160 1 + roznica 0.373790374654337 1 + roznica 0.372649466659456 1 + roznica 0.371538373344921 1 + roznica 0.370457534166579 1 + roznica 0.369407317508223 1 + roznica 0.368388016630974 1 + roznica 0.367399846189355 1 + roznica 0.366442939387450 1 + roznica 0.365517345845137 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 ILE 114 SER 117 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 LEU 182 ALA 184 +328 LEU 182 LEU 185 +329 THR 183 LEU 185 +330 THR 183 GLU 186 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 GLU 198 LYS 200 +357 GLU 198 MET 201 +358 ALA 199 MET 201 +359 ALA 199 GLN 202 +360 LYS 200 GLN 202 +361 LYS 200 GLU 203 +362 LYS 200 LEU 204 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -209.900266460822 + VDW energy between peptide-group centers: -392.913966884630 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.61516 + 2 VAL 7 ASN 28 -0.66521 + 3 VAL 7 THR 29 -0.63385 + 4 THR 8 LYS 27 -0.30953 + 5 PRO 9 LYS 27 -0.41048 + 6 LEU 10 ALA 26 -0.44806 + 7 LEU 10 GLN 55 -0.50048 + 8 LEU 10 GLY 56 -0.30977 + 9 SER 11 ILE 25 -0.72336 + 10 SER 11 GLN 55 -0.96010 + 11 LEU 12 THR 23 -0.46132 + 12 LEU 12 LEU 24 -0.37951 + 13 LEU 12 LEU 54 -0.63398 + 14 GLY 13 THR 22 -0.33328 + 15 GLY 13 VAL 53 -0.53520 + 16 ILE 14 MET 21 -0.37322 + 17 GLU 15 GLY 19 -0.53323 + 18 GLU 15 VAL 20 -0.90609 + 19 THR 16 GLY 18 -1.48838 + 20 GLY 19 ARG 60 -0.66197 + 21 VAL 20 LYS 59 -0.44136 + 22 VAL 20 ARG 60 -0.65361 + 23 ALA 26 ASN 28 -0.53183 + 24 PRO 32 ILE 91 -0.38245 + 25 THR 33 ASP 90 -0.48316 + 26 LYS 34 THR 88 -0.33273 + 27 LYS 34 PHE 89 -0.46601 + 28 HIS 35 THR 88 -0.47167 + 29 SER 36 VAL 87 -0.44753 + 30 PHE 39 ARG 219 -0.89255 + 31 THR 41 ARG 80 -0.31840 + 32 GLU 43 ASN 45 -0.69529 + 33 GLU 43 PRO 79 -0.54255 + 34 ASP 44 ALA 78 -0.30513 + 35 SER 47 ASP 73 -0.32642 + 36 SER 47 GLY 74 -0.35488 + 37 ALA 48 LEU 72 -0.40840 + 38 VAL 49 ASN 71 -0.30123 + 39 VAL 49 THR 223 -0.77851 + 40 SER 50 PHE 70 -0.69578 + 41 ILE 51 GLN 69 -0.83821 + 42 HIS 52 GLY 68 -0.64253 + 43 VAL 53 SER 66 -0.97509 + 44 LEU 54 ASN 64 -0.36169 + 45 LEU 54 LYS 65 -0.60187 + 46 GLN 55 ASN 64 -0.30073 + 47 ARG 60 ALA 62 -0.98385 + 48 ALA 61 ASP 63 -0.86476 + 49 ILE 85 ALA 101 -0.57230 + 50 ILE 85 LYS 102 -0.30138 + 51 PHE 89 HIS 98 -0.42578 + 52 ASP 90 LEU 97 -0.67866 + 53 ILE 91 GLY 95 -0.46773 + 54 ILE 91 ILE 96 -0.43329 + 55 ASP 92 ASP 94 -0.96507 + 56 ILE 96 ILE 114 -0.35031 + 57 LEU 97 THR 113 -0.50841 + 58 HIS 98 ILE 112 -0.55425 + 59 VAL 99 LYS 111 -0.47961 + 60 SER 100 GLU 109 -0.41309 + 61 SER 100 GLN 110 -0.50414 + 62 ALA 101 LYS 108 -0.36280 + 63 LYS 102 GLY 107 -0.63139 + 64 LYS 102 LYS 108 -0.30630 + 65 ASP 103 ASN 105 -0.66874 + 66 LYS 115 SER 117 -0.89429 + 67 LEU 120 GLU 124 -0.39387 + 68 ASN 121 ASP 123 -1.01783 + 69 ASN 121 GLU 124 -0.50016 + 70 GLU 122 GLU 124 -1.21241 + 71 GLU 122 ILE 125 -0.45884 + 72 ASP 123 ILE 125 -1.05657 + 73 ASP 123 GLN 126 -0.46219 + 74 GLU 124 GLN 126 -1.60038 + 75 GLU 124 LYS 127 -0.62574 + 76 ILE 125 LYS 127 -1.40665 + 77 ILE 125 MET 128 -0.42043 + 78 GLN 126 MET 128 -1.16241 + 79 GLN 126 VAL 129 -0.66088 + 80 LYS 127 VAL 129 -1.64545 + 81 LYS 127 ARG 130 -0.57367 + 82 MET 128 ARG 130 -0.86707 + 83 MET 128 ASP 131 -0.44731 + 84 VAL 129 ASP 131 -0.97302 + 85 ARG 130 ALA 132 -0.54909 + 86 ARG 130 GLU 133 -0.30355 + 87 ASP 131 GLU 133 -1.45895 + 88 ASP 131 ALA 134 -0.45800 + 89 ALA 132 ALA 134 -0.94596 + 90 ALA 132 ASN 135 -0.54220 + 91 GLU 133 ASN 135 -1.17000 + 92 ASN 135 GLU 137 -1.27825 + 93 ASN 135 ALA 138 -0.51056 + 94 ALA 136 ALA 138 -1.10062 + 95 ALA 136 ASP 139 -0.56331 + 96 GLU 137 ASP 139 -1.73494 + 97 GLU 137 ARG 140 -0.62392 + 98 ALA 138 ARG 140 -1.36048 + 99 ALA 138 LYS 141 -0.60125 +100 ASP 139 LYS 141 -1.13296 +101 ASP 139 PHE 142 -0.39886 +102 ARG 140 PHE 142 -0.73305 +103 ARG 140 GLU 143 -0.46334 +104 LYS 141 GLU 143 -1.54089 +105 LYS 141 GLU 144 -0.41829 +106 PHE 142 GLU 144 -0.83420 +107 PHE 142 LEU 145 -0.38945 +108 GLU 143 LEU 145 -1.35241 +109 GLU 143 VAL 146 -0.39797 +110 GLU 144 VAL 146 -0.78161 +111 GLU 144 GLN 147 -0.35590 +112 LEU 145 GLN 147 -1.05075 +113 LEU 145 THR 148 -0.37089 +114 VAL 146 THR 148 -0.70008 +115 VAL 146 ARG 149 -0.45168 +116 GLN 147 ARG 149 -1.24513 +117 GLN 147 ASN 150 -0.48248 +118 THR 148 ASN 150 -0.93913 +119 THR 148 GLN 151 -0.34214 +120 ARG 149 GLN 151 -1.38557 +121 ARG 149 GLY 152 -0.49913 +122 ASN 150 GLY 152 -1.10508 +123 ASN 150 ASP 153 -0.36027 +124 GLN 151 ASP 153 -1.17598 +125 GLN 151 HIS 154 -0.56081 +126 GLY 152 HIS 154 -1.92222 +127 GLY 152 LEU 155 -0.75246 +128 ASP 153 LEU 155 -1.20376 +129 ASP 153 LEU 156 -0.52780 +130 HIS 154 LEU 156 -1.05851 +131 HIS 154 HIS 157 -0.52256 +132 LEU 155 HIS 157 -0.94486 +133 LEU 155 SER 158 -0.51807 +134 LEU 156 SER 158 -0.98730 +135 LEU 156 THR 159 -0.50400 +136 HIS 157 THR 159 -0.97255 +137 SER 158 ARG 160 -0.62013 +138 SER 158 LYS 161 -0.41322 +139 THR 159 LYS 161 -1.26500 +140 THR 159 GLN 162 -0.31277 +141 ARG 160 GLN 162 -0.55943 +142 LYS 161 VAL 163 -1.11260 +143 LYS 161 GLU 164 -0.34505 +144 GLN 162 GLU 164 -0.83205 +145 GLN 162 GLU 165 -0.32005 +146 VAL 163 GLU 165 -1.18348 +147 VAL 163 ALA 166 -0.47290 +148 GLU 164 ALA 166 -1.25692 +149 ALA 166 ASP 168 -1.03765 +150 ALA 166 LYS 169 -0.46121 +151 GLY 167 LYS 169 -0.69128 +152 PRO 171 ASP 173 -1.17885 +153 PRO 171 ASP 174 -0.62301 +154 ALA 172 ASP 174 -1.38084 +155 ALA 172 LYS 175 -0.47381 +156 ASP 173 LYS 175 -0.86641 +157 ASP 174 THR 176 -0.77612 +158 LYS 175 ALA 177 -0.80851 +159 LYS 175 ILE 178 -0.38468 +160 THR 176 ILE 178 -0.94941 +161 THR 176 GLU 179 -0.38246 +162 ALA 177 GLU 179 -1.01622 +163 ALA 177 SER 180 -0.55641 +164 ILE 178 SER 180 -1.40795 +165 ILE 178 ALA 181 -0.63437 +166 GLU 179 ALA 181 -1.06643 +167 GLU 179 LEU 182 -0.41303 +168 SER 180 LEU 182 -1.00811 +169 SER 180 THR 183 -0.40219 +170 ALA 181 THR 183 -1.04506 +171 ALA 181 ALA 184 -0.45732 +172 LEU 182 ALA 184 -1.14544 +173 LEU 182 LEU 185 -0.49707 +174 THR 183 LEU 185 -1.13994 +175 THR 183 GLU 186 -0.43067 +176 ALA 184 GLU 186 -1.09353 +177 ALA 184 THR 187 -0.55459 +178 LEU 185 THR 187 -1.31406 +179 LEU 185 ALA 188 -0.52424 +180 GLU 186 ALA 188 -1.01975 +181 GLU 186 LEU 189 -0.34893 +182 THR 187 LEU 189 -1.09117 +183 ALA 188 LYS 190 -0.71441 +184 ASP 193 ALA 195 -1.06719 +185 ASP 193 ALA 196 -0.42302 +186 LYS 194 ALA 196 -1.13637 +187 LYS 194 ILE 197 -0.58968 +188 ALA 195 ILE 197 -1.39453 +189 ALA 195 GLU 198 -0.77182 +190 ALA 196 GLU 198 -1.31389 +191 ALA 196 ALA 199 -0.36336 +192 ILE 197 ALA 199 -0.72370 +193 ILE 197 LYS 200 -0.36916 +194 GLU 198 LYS 200 -1.08504 +195 GLU 198 MET 201 -0.39680 +196 ALA 199 MET 201 -0.94752 +197 ALA 199 GLN 202 -0.49213 +198 LYS 200 GLN 202 -1.93212 +199 LYS 200 GLU 203 -0.60222 +200 MET 201 GLU 203 -1.12144 +201 MET 201 LEU 204 -0.50121 +202 GLN 202 LEU 204 -1.37185 +203 GLN 202 ALA 205 -0.65423 +204 GLU 203 ALA 205 -1.25199 +205 GLU 203 GLN 206 -0.38181 +206 LEU 204 GLN 206 -0.93873 +207 LEU 204 VAL 207 -0.41059 +208 ALA 205 VAL 207 -0.74193 +209 SER 208 LYS 210 -0.88831 +210 SER 208 LEU 211 -0.35075 +211 GLN 209 LEU 211 -0.80468 +212 GLN 209 MET 212 -0.34889 +213 LYS 210 MET 212 -1.24475 +214 LYS 210 GLU 213 -0.47028 +215 LEU 211 GLU 213 -1.17137 +216 LEU 211 ILE 214 -0.61243 +217 MET 212 ILE 214 -1.20482 +218 MET 212 ALA 215 -0.54760 +219 GLU 213 ALA 215 -0.95735 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.61516 + 2 VAL 7 ASN 28 -0.66521 + 3 PRO 9 LYS 27 -0.41048 + 4 LEU 10 ALA 26 -0.44806 + 5 LEU 10 GLY 56 -0.30977 + 6 SER 11 ILE 25 -0.72336 + 7 SER 11 GLN 55 -0.96010 + 8 LEU 12 THR 23 -0.46132 + 9 LEU 12 LEU 54 -0.63398 + 10 GLY 13 THR 22 -0.33328 + 11 GLY 13 VAL 53 -0.53520 + 12 ILE 14 MET 21 -0.37322 + 13 GLU 15 VAL 20 -0.90609 + 14 THR 16 GLY 18 -1.48838 + 15 GLY 19 ARG 60 -0.66197 + 16 VAL 20 LYS 59 -0.44136 + 17 ALA 26 ASN 28 -0.53183 + 18 PRO 32 ILE 91 -0.38245 + 19 THR 33 ASP 90 -0.48316 + 20 LYS 34 PHE 89 -0.46601 + 21 HIS 35 THR 88 -0.47167 + 22 SER 36 VAL 87 -0.44753 + 23 PHE 39 ARG 219 -0.89255 + 24 THR 41 ARG 80 -0.31840 + 25 GLU 43 ASN 45 -0.69529 + 26 GLU 43 PRO 79 -0.54255 + 27 ASP 44 ALA 78 -0.30513 + 28 SER 47 GLY 74 -0.35488 + 29 ALA 48 LEU 72 -0.40840 + 30 VAL 49 ASN 71 -0.30123 + 31 VAL 49 THR 223 -0.77851 + 32 SER 50 PHE 70 -0.69578 + 33 ILE 51 GLN 69 -0.83821 + 34 HIS 52 GLY 68 -0.64253 + 35 VAL 53 SER 66 -0.97509 + 36 LEU 54 LYS 65 -0.60187 + 37 GLN 55 ASN 64 -0.30073 + 38 ARG 60 ALA 62 -0.98385 + 39 ALA 61 ASP 63 -0.86476 + 40 ILE 85 ALA 101 -0.57230 + 41 PHE 89 HIS 98 -0.42578 + 42 ASP 90 LEU 97 -0.67866 + 43 ILE 91 GLY 95 -0.46773 + 44 ASP 92 ASP 94 -0.96507 + 45 ILE 96 ILE 114 -0.35031 + 46 LEU 97 THR 113 -0.50841 + 47 HIS 98 ILE 112 -0.55425 + 48 VAL 99 LYS 111 -0.47961 + 49 SER 100 GLN 110 -0.50414 + 50 ALA 101 LYS 108 -0.36280 + 51 LYS 102 GLY 107 -0.63139 + 52 ASP 103 ASN 105 -0.66874 + 53 LYS 115 SER 117 -0.89429 + 54 LEU 120 GLU 124 -0.39387 + 55 ASN 121 ASP 123 -1.01783 + 56 ASN 121 GLU 124 -0.50016 + 57 GLU 122 GLU 124 -1.21241 + 58 GLU 122 ILE 125 -0.45884 + 59 ASP 123 ILE 125 -1.05657 + 60 ASP 123 GLN 126 -0.46219 + 61 GLU 124 GLN 126 -1.60038 + 62 GLU 124 LYS 127 -0.62574 + 63 ILE 125 LYS 127 -1.40665 + 64 ILE 125 MET 128 -0.42043 + 65 GLN 126 MET 128 -1.16241 + 66 GLN 126 VAL 129 -0.66088 + 67 LYS 127 VAL 129 -1.64545 + 68 LYS 127 ARG 130 -0.57367 + 69 MET 128 ARG 130 -0.86707 + 70 MET 128 ASP 131 -0.44731 + 71 VAL 129 ASP 131 -0.97302 + 72 ARG 130 ALA 132 -0.54909 + 73 ARG 130 GLU 133 -0.30355 + 74 ASP 131 GLU 133 -1.45895 + 75 ASP 131 ALA 134 -0.45800 + 76 ALA 132 ALA 134 -0.94596 + 77 ALA 132 ASN 135 -0.54220 + 78 GLU 133 ASN 135 -1.17000 + 79 ASN 135 GLU 137 -1.27825 + 80 ASN 135 ALA 138 -0.51056 + 81 ALA 136 ALA 138 -1.10062 + 82 ALA 136 ASP 139 -0.56331 + 83 GLU 137 ASP 139 -1.73494 + 84 GLU 137 ARG 140 -0.62392 + 85 ALA 138 ARG 140 -1.36048 + 86 ALA 138 LYS 141 -0.60125 + 87 ASP 139 LYS 141 -1.13296 + 88 ASP 139 PHE 142 -0.39886 + 89 ARG 140 PHE 142 -0.73305 + 90 ARG 140 GLU 143 -0.46334 + 91 LYS 141 GLU 143 -1.54089 + 92 LYS 141 GLU 144 -0.41829 + 93 PHE 142 GLU 144 -0.83420 + 94 PHE 142 LEU 145 -0.38945 + 95 GLU 143 LEU 145 -1.35241 + 96 GLU 143 VAL 146 -0.39797 + 97 GLU 144 VAL 146 -0.78161 + 98 GLU 144 GLN 147 -0.35590 + 99 LEU 145 GLN 147 -1.05075 +100 LEU 145 THR 148 -0.37089 +101 VAL 146 THR 148 -0.70008 +102 VAL 146 ARG 149 -0.45168 +103 GLN 147 ARG 149 -1.24513 +104 GLN 147 ASN 150 -0.48248 +105 THR 148 ASN 150 -0.93913 +106 THR 148 GLN 151 -0.34214 +107 ARG 149 GLN 151 -1.38557 +108 ARG 149 GLY 152 -0.49913 +109 ASN 150 GLY 152 -1.10508 +110 ASN 150 ASP 153 -0.36027 +111 GLN 151 ASP 153 -1.17598 +112 GLN 151 HIS 154 -0.56081 +113 GLY 152 HIS 154 -1.92222 +114 GLY 152 LEU 155 -0.75246 +115 ASP 153 LEU 155 -1.20376 +116 ASP 153 LEU 156 -0.52780 +117 HIS 154 LEU 156 -1.05851 +118 HIS 154 HIS 157 -0.52256 +119 LEU 155 HIS 157 -0.94486 +120 LEU 155 SER 158 -0.51807 +121 LEU 156 SER 158 -0.98730 +122 LEU 156 THR 159 -0.50400 +123 HIS 157 THR 159 -0.97255 +124 SER 158 ARG 160 -0.62013 +125 SER 158 LYS 161 -0.41322 +126 THR 159 LYS 161 -1.26500 +127 THR 159 GLN 162 -0.31277 +128 ARG 160 GLN 162 -0.55943 +129 LYS 161 VAL 163 -1.11260 +130 LYS 161 GLU 164 -0.34505 +131 GLN 162 GLU 164 -0.83205 +132 GLN 162 GLU 165 -0.32005 +133 VAL 163 GLU 165 -1.18348 +134 VAL 163 ALA 166 -0.47290 +135 GLU 164 ALA 166 -1.25692 +136 ALA 166 ASP 168 -1.03765 +137 ALA 166 LYS 169 -0.46121 +138 GLY 167 LYS 169 -0.69128 +139 PRO 171 ASP 173 -1.17885 +140 PRO 171 ASP 174 -0.62301 +141 ALA 172 ASP 174 -1.38084 +142 ALA 172 LYS 175 -0.47381 +143 ASP 173 LYS 175 -0.86641 +144 ASP 174 THR 176 -0.77612 +145 LYS 175 ALA 177 -0.80851 +146 LYS 175 ILE 178 -0.38468 +147 THR 176 ILE 178 -0.94941 +148 THR 176 GLU 179 -0.38246 +149 ALA 177 GLU 179 -1.01622 +150 ALA 177 SER 180 -0.55641 +151 ILE 178 SER 180 -1.40795 +152 ILE 178 ALA 181 -0.63437 +153 GLU 179 ALA 181 -1.06643 +154 GLU 179 LEU 182 -0.41303 +155 SER 180 LEU 182 -1.00811 +156 SER 180 THR 183 -0.40219 +157 ALA 181 THR 183 -1.04506 +158 ALA 181 ALA 184 -0.45732 +159 LEU 182 ALA 184 -1.14544 +160 LEU 182 LEU 185 -0.49707 +161 THR 183 LEU 185 -1.13994 +162 THR 183 GLU 186 -0.43067 +163 ALA 184 GLU 186 -1.09353 +164 ALA 184 THR 187 -0.55459 +165 LEU 185 THR 187 -1.31406 +166 LEU 185 ALA 188 -0.52424 +167 GLU 186 ALA 188 -1.01975 +168 GLU 186 LEU 189 -0.34893 +169 THR 187 LEU 189 -1.09117 +170 ALA 188 LYS 190 -0.71441 +171 ASP 193 ALA 195 -1.06719 +172 ASP 193 ALA 196 -0.42302 +173 LYS 194 ALA 196 -1.13637 +174 LYS 194 ILE 197 -0.58968 +175 ALA 195 ILE 197 -1.39453 +176 ALA 195 GLU 198 -0.77182 +177 ALA 196 GLU 198 -1.31389 +178 ALA 196 ALA 199 -0.36336 +179 ILE 197 ALA 199 -0.72370 +180 ILE 197 LYS 200 -0.36916 +181 GLU 198 LYS 200 -1.08504 +182 GLU 198 MET 201 -0.39680 +183 ALA 199 MET 201 -0.94752 +184 ALA 199 GLN 202 -0.49213 +185 LYS 200 GLN 202 -1.93212 +186 LYS 200 GLU 203 -0.60222 +187 MET 201 GLU 203 -1.12144 +188 MET 201 LEU 204 -0.50121 +189 GLN 202 LEU 204 -1.37185 +190 GLN 202 ALA 205 -0.65423 +191 GLU 203 ALA 205 -1.25199 +192 GLU 203 GLN 206 -0.38181 +193 LEU 204 GLN 206 -0.93873 +194 LEU 204 VAL 207 -0.41059 +195 ALA 205 VAL 207 -0.74193 +196 SER 208 LYS 210 -0.88831 +197 SER 208 LEU 211 -0.35075 +198 GLN 209 LEU 211 -0.80468 +199 GLN 209 MET 212 -0.34889 +200 LYS 210 MET 212 -1.24475 +201 LYS 210 GLU 213 -0.47028 +202 LEU 211 GLU 213 -1.17137 +203 LEU 211 ILE 214 -0.61243 +204 MET 212 ILE 214 -1.20482 +205 MET 212 ALA 215 -0.54760 +206 GLU 213 ALA 215 -0.95735 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 48 53 73 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.364623156419749 1 + roznica 0.363760122119194 1 + roznica 0.362928035642348 1 + roznica 0.362126605829621 1 + roznica 0.361355459794468 1 + roznica 0.360614145961511 1 + roznica 0.359902137958786 1 + roznica 0.359218839352902 1 + roznica 0.358563589199233 1 + roznica 0.357935668281192 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 ILE 114 SER 117 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ILE 197 ALA 199 +354 ILE 197 LYS 200 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 MET 201 GLU 203 +362 MET 201 LEU 204 +363 MET 201 ALA 205 +364 GLN 202 LEU 204 +365 GLN 202 ALA 205 +366 GLU 203 ALA 205 +367 GLU 203 GLN 206 +368 LEU 204 GLN 206 +369 LEU 204 VAL 207 +370 ALA 205 VAL 207 +371 ALA 205 SER 208 +372 GLN 206 SER 208 +373 VAL 207 GLN 209 +374 SER 208 LYS 210 +375 SER 208 LEU 211 +376 GLN 209 LEU 211 +377 GLN 209 MET 212 +378 LYS 210 MET 212 +379 LYS 210 GLU 213 +380 LYS 210 ILE 214 +381 LEU 211 GLU 213 +382 LEU 211 ILE 214 +383 LEU 211 ALA 215 +384 MET 212 ILE 214 +385 MET 212 ALA 215 +386 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -209.319610716385 + VDW energy between peptide-group centers: -395.054941593514 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60976 + 2 VAL 7 ASN 28 -0.67102 + 3 VAL 7 THR 29 -0.62885 + 4 THR 8 LYS 27 -0.30992 + 5 PRO 9 LYS 27 -0.41142 + 6 LEU 10 ALA 26 -0.44242 + 7 LEU 10 GLN 55 -0.50126 + 8 LEU 10 GLY 56 -0.31024 + 9 SER 11 ILE 25 -0.72084 + 10 SER 11 GLN 55 -0.95760 + 11 LEU 12 THR 23 -0.46631 + 12 LEU 12 LEU 24 -0.37812 + 13 LEU 12 LEU 54 -0.64033 + 14 GLY 13 THR 22 -0.33855 + 15 GLY 13 VAL 53 -0.54463 + 16 ILE 14 MET 21 -0.37666 + 17 GLU 15 GLY 19 -0.52205 + 18 GLU 15 VAL 20 -0.91198 + 19 THR 16 GLY 18 -1.41913 + 20 GLY 19 ARG 60 -0.65738 + 21 VAL 20 LYS 59 -0.43184 + 22 VAL 20 ARG 60 -0.64152 + 23 ALA 26 ASN 28 -0.51899 + 24 PRO 32 ILE 91 -0.38101 + 25 THR 33 ASP 90 -0.48217 + 26 LYS 34 THR 88 -0.33594 + 27 LYS 34 PHE 89 -0.47297 + 28 HIS 35 THR 88 -0.47605 + 29 SER 36 VAL 87 -0.43893 + 30 PHE 39 ARG 219 -0.89293 + 31 THR 41 ARG 80 -0.31823 + 32 GLU 43 ASN 45 -0.72066 + 33 GLU 43 PRO 79 -0.49521 + 34 ASP 44 ALA 78 -0.30418 + 35 SER 47 ASP 73 -0.32918 + 36 SER 47 GLY 74 -0.34462 + 37 ALA 48 LEU 72 -0.40637 + 38 VAL 49 ASN 71 -0.30263 + 39 VAL 49 THR 223 -0.77539 + 40 SER 50 PHE 70 -0.70964 + 41 ILE 51 GLN 69 -0.86205 + 42 HIS 52 GLY 68 -0.64028 + 43 VAL 53 SER 66 -0.96472 + 44 LEU 54 ASN 64 -0.36237 + 45 LEU 54 LYS 65 -0.59761 + 46 GLN 55 ASN 64 -0.30116 + 47 ARG 60 ALA 62 -0.97416 + 48 ALA 61 ASP 63 -0.86507 + 49 ILE 85 ALA 101 -0.57143 + 50 PHE 89 HIS 98 -0.42115 + 51 ASP 90 LEU 97 -0.68089 + 52 ILE 91 GLY 95 -0.47210 + 53 ILE 91 ILE 96 -0.43166 + 54 ASP 92 ASP 94 -0.96051 + 55 ILE 96 ILE 114 -0.35332 + 56 LEU 97 THR 113 -0.51267 + 57 HIS 98 ILE 112 -0.55120 + 58 VAL 99 LYS 111 -0.48240 + 59 SER 100 GLU 109 -0.41178 + 60 SER 100 GLN 110 -0.50087 + 61 ALA 101 LYS 108 -0.36603 + 62 LYS 102 GLY 107 -0.62763 + 63 LYS 102 LYS 108 -0.30480 + 64 ASP 103 ASN 105 -0.67152 + 65 LYS 115 SER 117 -0.88840 + 66 LEU 120 GLU 124 -0.38299 + 67 ASN 121 ASP 123 -0.98187 + 68 ASN 121 GLU 124 -0.46476 + 69 GLU 122 GLU 124 -1.11342 + 70 GLU 122 ILE 125 -0.45766 + 71 ASP 123 ILE 125 -1.13512 + 72 ASP 123 GLN 126 -0.48970 + 73 GLU 124 GLN 126 -1.65823 + 74 GLU 124 LYS 127 -0.64431 + 75 ILE 125 LYS 127 -1.34448 + 76 ILE 125 MET 128 -0.40738 + 77 GLN 126 MET 128 -1.08313 + 78 GLN 126 VAL 129 -0.62131 + 79 LYS 127 VAL 129 -1.58236 + 80 LYS 127 ARG 130 -0.56393 + 81 MET 128 ARG 130 -0.86297 + 82 MET 128 ASP 131 -0.44763 + 83 VAL 129 ASP 131 -0.96557 + 84 ARG 130 ALA 132 -0.58458 + 85 ARG 130 GLU 133 -0.32140 + 86 ASP 131 GLU 133 -1.46577 + 87 ASP 131 ALA 134 -0.46124 + 88 ALA 132 ALA 134 -0.94108 + 89 ALA 132 ASN 135 -0.51124 + 90 GLU 133 ASN 135 -1.07571 + 91 ASN 135 GLU 137 -1.30172 + 92 ASN 135 ALA 138 -0.52017 + 93 ALA 136 ALA 138 -1.08898 + 94 ALA 136 ASP 139 -0.54670 + 95 GLU 137 ASP 139 -1.62332 + 96 GLU 137 ARG 140 -0.59611 + 97 ALA 138 ARG 140 -1.37224 + 98 ALA 138 LYS 141 -0.59835 + 99 ASP 139 LYS 141 -1.13685 +100 ASP 139 PHE 142 -0.42514 +101 ARG 140 PHE 142 -0.77980 +102 ARG 140 GLU 143 -0.47725 +103 LYS 141 GLU 143 -1.53920 +104 LYS 141 GLU 144 -0.41145 +105 PHE 142 GLU 144 -0.80749 +106 PHE 142 LEU 145 -0.37701 +107 GLU 143 LEU 145 -1.28065 +108 GLU 143 VAL 146 -0.38779 +109 GLU 144 VAL 146 -0.80280 +110 GLU 144 GLN 147 -0.35822 +111 LEU 145 GLN 147 -1.04724 +112 LEU 145 THR 148 -0.39251 +113 VAL 146 THR 148 -0.73679 +114 VAL 146 ARG 149 -0.46790 +115 GLN 147 ARG 149 -1.24919 +116 GLN 147 ASN 150 -0.48104 +117 THR 148 ASN 150 -0.92589 +118 THR 148 GLN 151 -0.34059 +119 ARG 149 GLN 151 -1.30439 +120 ARG 149 GLY 152 -0.48092 +121 ASN 150 GLY 152 -1.10971 +122 ASN 150 ASP 153 -0.36539 +123 GLN 151 ASP 153 -1.18921 +124 GLN 151 HIS 154 -0.56380 +125 GLY 152 HIS 154 -1.89409 +126 GLY 152 LEU 155 -0.74737 +127 ASP 153 LEU 155 -1.19924 +128 ASP 153 LEU 156 -0.52885 +129 HIS 154 LEU 156 -1.07282 +130 HIS 154 HIS 157 -0.53154 +131 LEU 155 HIS 157 -0.95491 +132 LEU 155 SER 158 -0.51623 +133 LEU 156 SER 158 -0.97320 +134 LEU 156 THR 159 -0.49117 +135 HIS 157 THR 159 -0.96502 +136 SER 158 ARG 160 -0.64759 +137 SER 158 LYS 161 -0.42254 +138 THR 159 LYS 161 -1.26650 +139 THR 159 GLN 162 -0.30859 +140 ARG 160 GLN 162 -0.54220 +141 LYS 161 VAL 163 -1.10304 +142 LYS 161 GLU 164 -0.35810 +143 GLN 162 GLU 164 -0.89088 +144 GLN 162 GLU 165 -0.34218 +145 VAL 163 GLU 165 -1.22196 +146 VAL 163 ALA 166 -0.47202 +147 GLU 164 ALA 166 -1.15492 +148 ALA 166 ASP 168 -1.03282 +149 ALA 166 LYS 169 -0.46066 +150 GLY 167 LYS 169 -0.68909 +151 PRO 171 ASP 173 -1.16371 +152 PRO 171 ASP 174 -0.62200 +153 ALA 172 ASP 174 -1.39622 +154 ALA 172 LYS 175 -0.48146 +155 ASP 173 LYS 175 -0.87846 +156 ASP 174 THR 176 -0.77071 +157 LYS 175 ALA 177 -0.81319 +158 LYS 175 ILE 178 -0.38943 +159 THR 176 ILE 178 -0.97293 +160 THR 176 GLU 179 -0.38319 +161 ALA 177 GLU 179 -1.01099 +162 ALA 177 SER 180 -0.54961 +163 ILE 178 SER 180 -1.39434 +164 ILE 178 ALA 181 -0.62840 +165 GLU 179 ALA 181 -1.07417 +166 GLU 179 LEU 182 -0.41586 +167 SER 180 LEU 182 -1.01220 +168 SER 180 THR 183 -0.40668 +169 ALA 181 THR 183 -1.04920 +170 ALA 181 ALA 184 -0.45743 +171 LEU 182 ALA 184 -1.13874 +172 LEU 182 LEU 185 -0.49540 +173 THR 183 LEU 185 -1.13787 +174 THR 183 GLU 186 -0.42837 +175 ALA 184 GLU 186 -1.08924 +176 ALA 184 THR 187 -0.55952 +177 LEU 185 THR 187 -1.33159 +178 LEU 185 ALA 188 -0.52878 +179 GLU 186 ALA 188 -1.02502 +180 GLU 186 LEU 189 -0.34669 +181 THR 187 LEU 189 -1.08144 +182 ALA 188 LYS 190 -0.70095 +183 ASP 193 ALA 195 -1.07080 +184 ASP 193 ALA 196 -0.42566 +185 LYS 194 ALA 196 -1.15321 +186 LYS 194 ILE 197 -0.58752 +187 ALA 195 ILE 197 -1.38152 +188 ALA 195 GLU 198 -0.76591 +189 ALA 196 GLU 198 -1.30376 +190 ALA 196 ALA 199 -0.36900 +191 ILE 197 ALA 199 -0.74370 +192 ILE 197 LYS 200 -0.37921 +193 GLU 198 LYS 200 -1.10057 +194 GLU 198 MET 201 -0.39959 +195 ALA 199 MET 201 -0.94734 +196 ALA 199 GLN 202 -0.47824 +197 LYS 200 GLN 202 -1.87787 +198 LYS 200 GLU 203 -0.59156 +199 MET 201 GLU 203 -1.12540 +200 MET 201 LEU 204 -0.50723 +201 GLN 202 LEU 204 -1.41138 +202 GLN 202 ALA 205 -0.66689 +203 GLU 203 ALA 205 -1.25474 +204 GLU 203 GLN 206 -0.38100 +205 LEU 204 GLN 206 -0.92760 +206 LEU 204 VAL 207 -0.40110 +207 ALA 205 VAL 207 -0.73610 +208 SER 208 LYS 210 -0.89439 +209 SER 208 LEU 211 -0.35766 +210 GLN 209 LEU 211 -0.81505 +211 GLN 209 MET 212 -0.34977 +212 LYS 210 MET 212 -1.22110 +213 LYS 210 GLU 213 -0.46613 +214 LEU 211 GLU 213 -1.16499 +215 LEU 211 ILE 214 -0.60448 +216 MET 212 ILE 214 -1.18374 +217 MET 212 ALA 215 -0.54705 +218 GLU 213 ALA 215 -0.97090 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60976 + 2 VAL 7 ASN 28 -0.67102 + 3 PRO 9 LYS 27 -0.41142 + 4 LEU 10 ALA 26 -0.44242 + 5 LEU 10 GLY 56 -0.31024 + 6 SER 11 ILE 25 -0.72084 + 7 SER 11 GLN 55 -0.95760 + 8 LEU 12 THR 23 -0.46631 + 9 LEU 12 LEU 54 -0.64033 + 10 GLY 13 THR 22 -0.33855 + 11 GLY 13 VAL 53 -0.54463 + 12 ILE 14 MET 21 -0.37666 + 13 GLU 15 VAL 20 -0.91198 + 14 THR 16 GLY 18 -1.41913 + 15 GLY 19 ARG 60 -0.65738 + 16 VAL 20 LYS 59 -0.43184 + 17 ALA 26 ASN 28 -0.51899 + 18 PRO 32 ILE 91 -0.38101 + 19 THR 33 ASP 90 -0.48217 + 20 LYS 34 PHE 89 -0.47297 + 21 HIS 35 THR 88 -0.47605 + 22 SER 36 VAL 87 -0.43893 + 23 PHE 39 ARG 219 -0.89293 + 24 THR 41 ARG 80 -0.31823 + 25 GLU 43 ASN 45 -0.72066 + 26 GLU 43 PRO 79 -0.49521 + 27 ASP 44 ALA 78 -0.30418 + 28 SER 47 GLY 74 -0.34462 + 29 ALA 48 LEU 72 -0.40637 + 30 VAL 49 ASN 71 -0.30263 + 31 VAL 49 THR 223 -0.77539 + 32 SER 50 PHE 70 -0.70964 + 33 ILE 51 GLN 69 -0.86205 + 34 HIS 52 GLY 68 -0.64028 + 35 VAL 53 SER 66 -0.96472 + 36 LEU 54 LYS 65 -0.59761 + 37 GLN 55 ASN 64 -0.30116 + 38 ARG 60 ALA 62 -0.97416 + 39 ALA 61 ASP 63 -0.86507 + 40 ILE 85 ALA 101 -0.57143 + 41 PHE 89 HIS 98 -0.42115 + 42 ASP 90 LEU 97 -0.68089 + 43 ILE 91 GLY 95 -0.47210 + 44 ASP 92 ASP 94 -0.96051 + 45 ILE 96 ILE 114 -0.35332 + 46 LEU 97 THR 113 -0.51267 + 47 HIS 98 ILE 112 -0.55120 + 48 VAL 99 LYS 111 -0.48240 + 49 SER 100 GLN 110 -0.50087 + 50 ALA 101 LYS 108 -0.36603 + 51 LYS 102 GLY 107 -0.62763 + 52 ASP 103 ASN 105 -0.67152 + 53 LYS 115 SER 117 -0.88840 + 54 LEU 120 GLU 124 -0.38299 + 55 ASN 121 ASP 123 -0.98187 + 56 ASN 121 GLU 124 -0.46476 + 57 GLU 122 GLU 124 -1.11342 + 58 GLU 122 ILE 125 -0.45766 + 59 ASP 123 ILE 125 -1.13512 + 60 ASP 123 GLN 126 -0.48970 + 61 GLU 124 GLN 126 -1.65823 + 62 GLU 124 LYS 127 -0.64431 + 63 ILE 125 LYS 127 -1.34448 + 64 ILE 125 MET 128 -0.40738 + 65 GLN 126 MET 128 -1.08313 + 66 GLN 126 VAL 129 -0.62131 + 67 LYS 127 VAL 129 -1.58236 + 68 LYS 127 ARG 130 -0.56393 + 69 MET 128 ARG 130 -0.86297 + 70 MET 128 ASP 131 -0.44763 + 71 VAL 129 ASP 131 -0.96557 + 72 ARG 130 ALA 132 -0.58458 + 73 ARG 130 GLU 133 -0.32140 + 74 ASP 131 GLU 133 -1.46577 + 75 ASP 131 ALA 134 -0.46124 + 76 ALA 132 ALA 134 -0.94108 + 77 ALA 132 ASN 135 -0.51124 + 78 GLU 133 ASN 135 -1.07571 + 79 ASN 135 GLU 137 -1.30172 + 80 ASN 135 ALA 138 -0.52017 + 81 ALA 136 ALA 138 -1.08898 + 82 ALA 136 ASP 139 -0.54670 + 83 GLU 137 ASP 139 -1.62332 + 84 GLU 137 ARG 140 -0.59611 + 85 ALA 138 ARG 140 -1.37224 + 86 ALA 138 LYS 141 -0.59835 + 87 ASP 139 LYS 141 -1.13685 + 88 ASP 139 PHE 142 -0.42514 + 89 ARG 140 PHE 142 -0.77980 + 90 ARG 140 GLU 143 -0.47725 + 91 LYS 141 GLU 143 -1.53920 + 92 LYS 141 GLU 144 -0.41145 + 93 PHE 142 GLU 144 -0.80749 + 94 PHE 142 LEU 145 -0.37701 + 95 GLU 143 LEU 145 -1.28065 + 96 GLU 143 VAL 146 -0.38779 + 97 GLU 144 VAL 146 -0.80280 + 98 GLU 144 GLN 147 -0.35822 + 99 LEU 145 GLN 147 -1.04724 +100 LEU 145 THR 148 -0.39251 +101 VAL 146 THR 148 -0.73679 +102 VAL 146 ARG 149 -0.46790 +103 GLN 147 ARG 149 -1.24919 +104 GLN 147 ASN 150 -0.48104 +105 THR 148 ASN 150 -0.92589 +106 THR 148 GLN 151 -0.34059 +107 ARG 149 GLN 151 -1.30439 +108 ARG 149 GLY 152 -0.48092 +109 ASN 150 GLY 152 -1.10971 +110 ASN 150 ASP 153 -0.36539 +111 GLN 151 ASP 153 -1.18921 +112 GLN 151 HIS 154 -0.56380 +113 GLY 152 HIS 154 -1.89409 +114 GLY 152 LEU 155 -0.74737 +115 ASP 153 LEU 155 -1.19924 +116 ASP 153 LEU 156 -0.52885 +117 HIS 154 LEU 156 -1.07282 +118 HIS 154 HIS 157 -0.53154 +119 LEU 155 HIS 157 -0.95491 +120 LEU 155 SER 158 -0.51623 +121 LEU 156 SER 158 -0.97320 +122 LEU 156 THR 159 -0.49117 +123 HIS 157 THR 159 -0.96502 +124 SER 158 ARG 160 -0.64759 +125 SER 158 LYS 161 -0.42254 +126 THR 159 LYS 161 -1.26650 +127 THR 159 GLN 162 -0.30859 +128 ARG 160 GLN 162 -0.54220 +129 LYS 161 VAL 163 -1.10304 +130 LYS 161 GLU 164 -0.35810 +131 GLN 162 GLU 164 -0.89088 +132 GLN 162 GLU 165 -0.34218 +133 VAL 163 GLU 165 -1.22196 +134 VAL 163 ALA 166 -0.47202 +135 GLU 164 ALA 166 -1.15492 +136 ALA 166 ASP 168 -1.03282 +137 ALA 166 LYS 169 -0.46066 +138 GLY 167 LYS 169 -0.68909 +139 PRO 171 ASP 173 -1.16371 +140 PRO 171 ASP 174 -0.62200 +141 ALA 172 ASP 174 -1.39622 +142 ALA 172 LYS 175 -0.48146 +143 ASP 173 LYS 175 -0.87846 +144 ASP 174 THR 176 -0.77071 +145 LYS 175 ALA 177 -0.81319 +146 LYS 175 ILE 178 -0.38943 +147 THR 176 ILE 178 -0.97293 +148 THR 176 GLU 179 -0.38319 +149 ALA 177 GLU 179 -1.01099 +150 ALA 177 SER 180 -0.54961 +151 ILE 178 SER 180 -1.39434 +152 ILE 178 ALA 181 -0.62840 +153 GLU 179 ALA 181 -1.07417 +154 GLU 179 LEU 182 -0.41586 +155 SER 180 LEU 182 -1.01220 +156 SER 180 THR 183 -0.40668 +157 ALA 181 THR 183 -1.04920 +158 ALA 181 ALA 184 -0.45743 +159 LEU 182 ALA 184 -1.13874 +160 LEU 182 LEU 185 -0.49540 +161 THR 183 LEU 185 -1.13787 +162 THR 183 GLU 186 -0.42837 +163 ALA 184 GLU 186 -1.08924 +164 ALA 184 THR 187 -0.55952 +165 LEU 185 THR 187 -1.33159 +166 LEU 185 ALA 188 -0.52878 +167 GLU 186 ALA 188 -1.02502 +168 GLU 186 LEU 189 -0.34669 +169 THR 187 LEU 189 -1.08144 +170 ALA 188 LYS 190 -0.70095 +171 ASP 193 ALA 195 -1.07080 +172 ASP 193 ALA 196 -0.42566 +173 LYS 194 ALA 196 -1.15321 +174 LYS 194 ILE 197 -0.58752 +175 ALA 195 ILE 197 -1.38152 +176 ALA 195 GLU 198 -0.76591 +177 ALA 196 GLU 198 -1.30376 +178 ALA 196 ALA 199 -0.36900 +179 ILE 197 ALA 199 -0.74370 +180 ILE 197 LYS 200 -0.37921 +181 GLU 198 LYS 200 -1.10057 +182 GLU 198 MET 201 -0.39959 +183 ALA 199 MET 201 -0.94734 +184 ALA 199 GLN 202 -0.47824 +185 LYS 200 GLN 202 -1.87787 +186 LYS 200 GLU 203 -0.59156 +187 MET 201 GLU 203 -1.12540 +188 MET 201 LEU 204 -0.50723 +189 GLN 202 LEU 204 -1.41138 +190 GLN 202 ALA 205 -0.66689 +191 GLU 203 ALA 205 -1.25474 +192 GLU 203 GLN 206 -0.38100 +193 LEU 204 GLN 206 -0.92760 +194 LEU 204 VAL 207 -0.40110 +195 ALA 205 VAL 207 -0.73610 +196 SER 208 LYS 210 -0.89439 +197 SER 208 LEU 211 -0.35766 +198 GLN 209 LEU 211 -0.81505 +199 GLN 209 MET 212 -0.34977 +200 LYS 210 MET 212 -1.22110 +201 LYS 210 GLU 213 -0.46613 +202 LEU 211 GLU 213 -1.16499 +203 LEU 211 ILE 214 -0.60448 +204 MET 212 ILE 214 -1.18374 +205 MET 212 ALA 215 -0.54705 +206 GLU 213 ALA 215 -0.97090 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 48 53 73 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.357334112375177 1 + roznica 0.356758300788662 1 + roznica 0.356207382483596 1 + roznica 0.355680478974711 1 + roznica 0.355176692987242 1 + roznica 0.354695117288232 1 + roznica 0.354234843569282 1 + roznica 0.353794971290928 1 + roznica 0.353374616361860 1 + roznica 0.352972919569277 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 LEU 182 ALA 184 +328 LEU 182 LEU 185 +329 THR 183 LEU 185 +330 THR 183 GLU 186 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 GLU 198 LYS 200 +357 GLU 198 MET 201 +358 ALA 199 MET 201 +359 ALA 199 GLN 202 +360 LYS 200 GLN 202 +361 LYS 200 GLU 203 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -208.933293449899 + VDW energy between peptide-group centers: -396.351557191227 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60508 + 2 VAL 7 ASN 28 -0.67438 + 3 VAL 7 THR 29 -0.62591 + 4 THR 8 LYS 27 -0.30979 + 5 PRO 9 LYS 27 -0.41060 + 6 LEU 10 ALA 26 -0.43752 + 7 LEU 10 GLN 55 -0.50335 + 8 LEU 10 GLY 56 -0.30971 + 9 SER 11 ILE 25 -0.71741 + 10 SER 11 GLN 55 -0.95287 + 11 LEU 12 THR 23 -0.47138 + 12 LEU 12 LEU 24 -0.37651 + 13 LEU 12 LEU 54 -0.64715 + 14 GLY 13 THR 22 -0.34605 + 15 GLY 13 VAL 53 -0.55199 + 16 ILE 14 MET 21 -0.38078 + 17 GLU 15 GLY 19 -0.50737 + 18 GLU 15 VAL 20 -0.91301 + 19 THR 16 GLY 18 -1.35191 + 20 THR 16 LEU 221 -0.30394 + 21 GLY 19 ARG 60 -0.65452 + 22 VAL 20 LYS 59 -0.42417 + 23 VAL 20 ARG 60 -0.63080 + 24 ALA 26 ASN 28 -0.50857 + 25 PRO 32 ILE 91 -0.37801 + 26 THR 33 ASP 90 -0.48273 + 27 LYS 34 THR 88 -0.33900 + 28 LYS 34 PHE 89 -0.47841 + 29 HIS 35 THR 88 -0.47936 + 30 SER 36 VAL 87 -0.42941 + 31 PHE 39 ARG 219 -0.89442 + 32 THR 41 ARG 80 -0.31821 + 33 GLU 43 ASN 45 -0.73889 + 34 GLU 43 PRO 79 -0.46719 + 35 ASP 44 ALA 78 -0.30331 + 36 SER 47 ASP 73 -0.33190 + 37 SER 47 GLY 74 -0.33604 + 38 ALA 48 LEU 72 -0.40568 + 39 VAL 49 ASN 71 -0.30279 + 40 VAL 49 THR 223 -0.77591 + 41 SER 50 PHE 70 -0.72140 + 42 ILE 51 GLN 69 -0.88453 + 43 HIS 52 GLY 68 -0.63709 + 44 VAL 53 SER 66 -0.95407 + 45 LEU 54 ASN 64 -0.36212 + 46 LEU 54 LYS 65 -0.59412 + 47 GLN 55 ASN 64 -0.30231 + 48 ARG 60 ALA 62 -0.96738 + 49 ALA 61 ASP 63 -0.86713 + 50 ILE 85 ALA 101 -0.56806 + 51 PHE 89 HIS 98 -0.41817 + 52 ASP 90 LEU 97 -0.68184 + 53 ILE 91 GLY 95 -0.47696 + 54 ILE 91 ILE 96 -0.43097 + 55 ASP 92 ASP 94 -0.95647 + 56 ILE 96 ILE 114 -0.35653 + 57 LEU 97 THR 113 -0.51572 + 58 HIS 98 ILE 112 -0.55081 + 59 VAL 99 LYS 111 -0.48433 + 60 SER 100 GLU 109 -0.41046 + 61 SER 100 GLN 110 -0.49843 + 62 ALA 101 LYS 108 -0.36840 + 63 LYS 102 GLY 107 -0.61854 + 64 LYS 102 LYS 108 -0.30446 + 65 ASP 103 ASN 105 -0.67466 + 66 LYS 115 SER 117 -0.88213 + 67 LEU 120 GLU 124 -0.37541 + 68 ASN 121 ASP 123 -0.95473 + 69 ASN 121 GLU 124 -0.44258 + 70 GLU 122 GLU 124 -1.05162 + 71 GLU 122 ILE 125 -0.45941 + 72 ASP 123 ILE 125 -1.20261 + 73 ASP 123 GLN 126 -0.51164 + 74 GLU 124 GLN 126 -1.69390 + 75 GLU 124 LYS 127 -0.66524 + 76 ILE 125 LYS 127 -1.30573 + 77 ILE 125 MET 128 -0.39697 + 78 GLN 126 MET 128 -1.02501 + 79 GLN 126 VAL 129 -0.58867 + 80 LYS 127 VAL 129 -1.50309 + 81 LYS 127 ARG 130 -0.55027 + 82 MET 128 ARG 130 -0.85546 + 83 MET 128 ASP 131 -0.44574 + 84 VAL 129 ASP 131 -0.96288 + 85 ARG 130 ALA 132 -0.61376 + 86 ARG 130 GLU 133 -0.33508 + 87 ASP 131 GLU 133 -1.47208 + 88 ASP 131 ALA 134 -0.46427 + 89 ALA 132 ALA 134 -0.93603 + 90 ALA 132 ASN 135 -0.49049 + 91 GLU 133 ASN 135 -1.02000 + 92 ASN 135 GLU 137 -1.31612 + 93 ASN 135 ALA 138 -0.52606 + 94 ALA 136 ALA 138 -1.08093 + 95 ALA 136 ASP 139 -0.53271 + 96 GLU 137 ASP 139 -1.54050 + 97 GLU 137 ARG 140 -0.57573 + 98 ALA 138 ARG 140 -1.38028 + 99 ALA 138 LYS 141 -0.59749 +100 ASP 139 LYS 141 -1.14592 +101 ASP 139 PHE 142 -0.44710 +102 ARG 140 PHE 142 -0.81516 +103 ARG 140 GLU 143 -0.48712 +104 LYS 141 GLU 143 -1.53141 +105 LYS 141 GLU 144 -0.40469 +106 PHE 142 GLU 144 -0.78563 +107 PHE 142 LEU 145 -0.36734 +108 GLU 143 LEU 145 -1.23294 +109 GLU 143 VAL 146 -0.38069 +110 GLU 144 VAL 146 -0.82050 +111 GLU 144 GLN 147 -0.36053 +112 LEU 145 GLN 147 -1.04644 +113 LEU 145 THR 148 -0.41234 +114 VAL 146 THR 148 -0.77110 +115 VAL 146 ARG 149 -0.48129 +116 GLN 147 ARG 149 -1.24402 +117 GLN 147 ASN 150 -0.47819 +118 THR 148 ASN 150 -0.91318 +119 THR 148 GLN 151 -0.33882 +120 ARG 149 GLN 151 -1.24453 +121 ARG 149 GLY 152 -0.46789 +122 ASN 150 GLY 152 -1.11753 +123 ASN 150 ASP 153 -0.36987 +124 GLN 151 ASP 153 -1.19588 +125 GLN 151 HIS 154 -0.56477 +126 GLY 152 HIS 154 -1.86177 +127 GLY 152 LEU 155 -0.74125 +128 ASP 153 LEU 155 -1.19622 +129 ASP 153 LEU 156 -0.53062 +130 HIS 154 LEU 156 -1.08676 +131 HIS 154 HIS 157 -0.54097 +132 LEU 155 HIS 157 -0.96513 +133 LEU 155 SER 158 -0.51476 +134 LEU 156 SER 158 -0.96247 +135 LEU 156 THR 159 -0.48222 +136 HIS 157 THR 159 -0.95869 +137 SER 158 ARG 160 -0.66423 +138 SER 158 LYS 161 -0.42663 +139 THR 159 LYS 161 -1.26408 +140 THR 159 GLN 162 -0.30422 +141 ARG 160 GLN 162 -0.52470 +142 LYS 161 VAL 163 -1.10731 +143 LYS 161 GLU 164 -0.37156 +144 GLN 162 GLU 164 -0.94101 +145 GLN 162 GLU 165 -0.36130 +146 VAL 163 GLU 165 -1.25014 +147 VAL 163 ALA 166 -0.47107 +148 GLU 164 ALA 166 -1.08384 +149 ALA 166 ASP 168 -1.02444 +150 ALA 166 LYS 169 -0.45870 +151 GLY 167 LYS 169 -0.68744 +152 PRO 171 ASP 173 -1.15550 +153 PRO 171 ASP 174 -0.62122 +154 ALA 172 ASP 174 -1.40581 +155 ALA 172 LYS 175 -0.48862 +156 ASP 173 LYS 175 -0.89238 +157 ASP 174 THR 176 -0.76748 +158 LYS 175 ALA 177 -0.81474 +159 LYS 175 ILE 178 -0.39388 +160 THR 176 ILE 178 -0.99939 +161 THR 176 GLU 179 -0.38440 +162 ALA 177 GLU 179 -1.00313 +163 ALA 177 SER 180 -0.54352 +164 ILE 178 SER 180 -1.38528 +165 ILE 178 ALA 181 -0.62283 +166 GLU 179 ALA 181 -1.07824 +167 GLU 179 LEU 182 -0.41799 +168 SER 180 LEU 182 -1.01797 +169 SER 180 THR 183 -0.41107 +170 ALA 181 THR 183 -1.05288 +171 ALA 181 ALA 184 -0.45794 +172 LEU 182 ALA 184 -1.13377 +173 LEU 182 LEU 185 -0.49406 +174 THR 183 LEU 185 -1.13809 +175 THR 183 GLU 186 -0.42643 +176 ALA 184 GLU 186 -1.08649 +177 ALA 184 THR 187 -0.56343 +178 LEU 185 THR 187 -1.34729 +179 LEU 185 ALA 188 -0.53282 +180 GLU 186 ALA 188 -1.03445 +181 GLU 186 LEU 189 -0.34522 +182 THR 187 LEU 189 -1.07264 +183 ALA 188 LYS 190 -0.68940 +184 ASP 193 ALA 195 -1.07424 +185 ASP 193 ALA 196 -0.42768 +186 LYS 194 ALA 196 -1.16834 +187 LYS 194 ILE 197 -0.58575 +188 ALA 195 ILE 197 -1.37212 +189 ALA 195 GLU 198 -0.76174 +190 ALA 196 GLU 198 -1.29461 +191 ALA 196 ALA 199 -0.37462 +192 ILE 197 ALA 199 -0.76248 +193 ILE 197 LYS 200 -0.38832 +194 GLU 198 LYS 200 -1.11127 +195 GLU 198 MET 201 -0.40078 +196 ALA 199 MET 201 -0.94634 +197 ALA 199 GLN 202 -0.46575 +198 LYS 200 GLN 202 -1.83276 +199 LYS 200 GLU 203 -0.58355 +200 MET 201 GLU 203 -1.13212 +201 MET 201 LEU 204 -0.51350 +202 GLN 202 LEU 204 -1.44888 +203 GLN 202 ALA 205 -0.68031 +204 GLU 203 ALA 205 -1.25884 +205 GLU 203 GLN 206 -0.38022 +206 LEU 204 GLN 206 -0.91714 +207 LEU 204 VAL 207 -0.39122 +208 ALA 205 VAL 207 -0.72651 +209 SER 208 LYS 210 -0.90342 +210 SER 208 LEU 211 -0.36501 +211 GLN 209 LEU 211 -0.82552 +212 GLN 209 MET 212 -0.34997 +213 LYS 210 MET 212 -1.19688 +214 LYS 210 GLU 213 -0.46239 +215 LEU 211 GLU 213 -1.16127 +216 LEU 211 ILE 214 -0.59840 +217 MET 212 ILE 214 -1.16797 +218 MET 212 ALA 215 -0.54632 +219 GLU 213 ALA 215 -0.98039 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60508 + 2 VAL 7 ASN 28 -0.67438 + 3 PRO 9 LYS 27 -0.41060 + 4 LEU 10 ALA 26 -0.43752 + 5 LEU 10 GLY 56 -0.30971 + 6 SER 11 ILE 25 -0.71741 + 7 SER 11 GLN 55 -0.95287 + 8 LEU 12 THR 23 -0.47138 + 9 LEU 12 LEU 54 -0.64715 + 10 GLY 13 THR 22 -0.34605 + 11 GLY 13 VAL 53 -0.55199 + 12 ILE 14 MET 21 -0.38078 + 13 GLU 15 VAL 20 -0.91301 + 14 THR 16 GLY 18 -1.35191 + 15 THR 16 LEU 221 -0.30394 + 16 GLY 19 ARG 60 -0.65452 + 17 VAL 20 LYS 59 -0.42417 + 18 ALA 26 ASN 28 -0.50857 + 19 PRO 32 ILE 91 -0.37801 + 20 THR 33 ASP 90 -0.48273 + 21 LYS 34 PHE 89 -0.47841 + 22 HIS 35 THR 88 -0.47936 + 23 SER 36 VAL 87 -0.42941 + 24 PHE 39 ARG 219 -0.89442 + 25 THR 41 ARG 80 -0.31821 + 26 GLU 43 ASN 45 -0.73889 + 27 GLU 43 PRO 79 -0.46719 + 28 ASP 44 ALA 78 -0.30331 + 29 SER 47 GLY 74 -0.33604 + 30 ALA 48 LEU 72 -0.40568 + 31 VAL 49 ASN 71 -0.30279 + 32 VAL 49 THR 223 -0.77591 + 33 SER 50 PHE 70 -0.72140 + 34 ILE 51 GLN 69 -0.88453 + 35 HIS 52 GLY 68 -0.63709 + 36 VAL 53 SER 66 -0.95407 + 37 LEU 54 LYS 65 -0.59412 + 38 GLN 55 ASN 64 -0.30231 + 39 ARG 60 ALA 62 -0.96738 + 40 ALA 61 ASP 63 -0.86713 + 41 ILE 85 ALA 101 -0.56806 + 42 PHE 89 HIS 98 -0.41817 + 43 ASP 90 LEU 97 -0.68184 + 44 ILE 91 GLY 95 -0.47696 + 45 ASP 92 ASP 94 -0.95647 + 46 ILE 96 ILE 114 -0.35653 + 47 LEU 97 THR 113 -0.51572 + 48 HIS 98 ILE 112 -0.55081 + 49 VAL 99 LYS 111 -0.48433 + 50 SER 100 GLN 110 -0.49843 + 51 ALA 101 LYS 108 -0.36840 + 52 LYS 102 GLY 107 -0.61854 + 53 ASP 103 ASN 105 -0.67466 + 54 LYS 115 SER 117 -0.88213 + 55 LEU 120 GLU 124 -0.37541 + 56 ASN 121 ASP 123 -0.95473 + 57 ASN 121 GLU 124 -0.44258 + 58 GLU 122 GLU 124 -1.05162 + 59 GLU 122 ILE 125 -0.45941 + 60 ASP 123 ILE 125 -1.20261 + 61 ASP 123 GLN 126 -0.51164 + 62 GLU 124 GLN 126 -1.69390 + 63 GLU 124 LYS 127 -0.66524 + 64 ILE 125 LYS 127 -1.30573 + 65 ILE 125 MET 128 -0.39697 + 66 GLN 126 MET 128 -1.02501 + 67 GLN 126 VAL 129 -0.58867 + 68 LYS 127 VAL 129 -1.50309 + 69 LYS 127 ARG 130 -0.55027 + 70 MET 128 ARG 130 -0.85546 + 71 MET 128 ASP 131 -0.44574 + 72 VAL 129 ASP 131 -0.96288 + 73 ARG 130 ALA 132 -0.61376 + 74 ARG 130 GLU 133 -0.33508 + 75 ASP 131 GLU 133 -1.47208 + 76 ASP 131 ALA 134 -0.46427 + 77 ALA 132 ALA 134 -0.93603 + 78 ALA 132 ASN 135 -0.49049 + 79 GLU 133 ASN 135 -1.02000 + 80 ASN 135 GLU 137 -1.31612 + 81 ASN 135 ALA 138 -0.52606 + 82 ALA 136 ALA 138 -1.08093 + 83 ALA 136 ASP 139 -0.53271 + 84 GLU 137 ASP 139 -1.54050 + 85 GLU 137 ARG 140 -0.57573 + 86 ALA 138 ARG 140 -1.38028 + 87 ALA 138 LYS 141 -0.59749 + 88 ASP 139 LYS 141 -1.14592 + 89 ASP 139 PHE 142 -0.44710 + 90 ARG 140 PHE 142 -0.81516 + 91 ARG 140 GLU 143 -0.48712 + 92 LYS 141 GLU 143 -1.53141 + 93 LYS 141 GLU 144 -0.40469 + 94 PHE 142 GLU 144 -0.78563 + 95 PHE 142 LEU 145 -0.36734 + 96 GLU 143 LEU 145 -1.23294 + 97 GLU 143 VAL 146 -0.38069 + 98 GLU 144 VAL 146 -0.82050 + 99 GLU 144 GLN 147 -0.36053 +100 LEU 145 GLN 147 -1.04644 +101 LEU 145 THR 148 -0.41234 +102 VAL 146 THR 148 -0.77110 +103 VAL 146 ARG 149 -0.48129 +104 GLN 147 ARG 149 -1.24402 +105 GLN 147 ASN 150 -0.47819 +106 THR 148 ASN 150 -0.91318 +107 THR 148 GLN 151 -0.33882 +108 ARG 149 GLN 151 -1.24453 +109 ARG 149 GLY 152 -0.46789 +110 ASN 150 GLY 152 -1.11753 +111 ASN 150 ASP 153 -0.36987 +112 GLN 151 ASP 153 -1.19588 +113 GLN 151 HIS 154 -0.56477 +114 GLY 152 HIS 154 -1.86177 +115 GLY 152 LEU 155 -0.74125 +116 ASP 153 LEU 155 -1.19622 +117 ASP 153 LEU 156 -0.53062 +118 HIS 154 LEU 156 -1.08676 +119 HIS 154 HIS 157 -0.54097 +120 LEU 155 HIS 157 -0.96513 +121 LEU 155 SER 158 -0.51476 +122 LEU 156 SER 158 -0.96247 +123 LEU 156 THR 159 -0.48222 +124 HIS 157 THR 159 -0.95869 +125 SER 158 ARG 160 -0.66423 +126 SER 158 LYS 161 -0.42663 +127 THR 159 LYS 161 -1.26408 +128 THR 159 GLN 162 -0.30422 +129 ARG 160 GLN 162 -0.52470 +130 LYS 161 VAL 163 -1.10731 +131 LYS 161 GLU 164 -0.37156 +132 GLN 162 GLU 164 -0.94101 +133 GLN 162 GLU 165 -0.36130 +134 VAL 163 GLU 165 -1.25014 +135 VAL 163 ALA 166 -0.47107 +136 GLU 164 ALA 166 -1.08384 +137 ALA 166 ASP 168 -1.02444 +138 ALA 166 LYS 169 -0.45870 +139 GLY 167 LYS 169 -0.68744 +140 PRO 171 ASP 173 -1.15550 +141 PRO 171 ASP 174 -0.62122 +142 ALA 172 ASP 174 -1.40581 +143 ALA 172 LYS 175 -0.48862 +144 ASP 173 LYS 175 -0.89238 +145 ASP 174 THR 176 -0.76748 +146 LYS 175 ALA 177 -0.81474 +147 LYS 175 ILE 178 -0.39388 +148 THR 176 ILE 178 -0.99939 +149 THR 176 GLU 179 -0.38440 +150 ALA 177 GLU 179 -1.00313 +151 ALA 177 SER 180 -0.54352 +152 ILE 178 SER 180 -1.38528 +153 ILE 178 ALA 181 -0.62283 +154 GLU 179 ALA 181 -1.07824 +155 GLU 179 LEU 182 -0.41799 +156 SER 180 LEU 182 -1.01797 +157 SER 180 THR 183 -0.41107 +158 ALA 181 THR 183 -1.05288 +159 ALA 181 ALA 184 -0.45794 +160 LEU 182 ALA 184 -1.13377 +161 LEU 182 LEU 185 -0.49406 +162 THR 183 LEU 185 -1.13809 +163 THR 183 GLU 186 -0.42643 +164 ALA 184 GLU 186 -1.08649 +165 ALA 184 THR 187 -0.56343 +166 LEU 185 THR 187 -1.34729 +167 LEU 185 ALA 188 -0.53282 +168 GLU 186 ALA 188 -1.03445 +169 GLU 186 LEU 189 -0.34522 +170 THR 187 LEU 189 -1.07264 +171 ALA 188 LYS 190 -0.68940 +172 ASP 193 ALA 195 -1.07424 +173 ASP 193 ALA 196 -0.42768 +174 LYS 194 ALA 196 -1.16834 +175 LYS 194 ILE 197 -0.58575 +176 ALA 195 ILE 197 -1.37212 +177 ALA 195 GLU 198 -0.76174 +178 ALA 196 GLU 198 -1.29461 +179 ALA 196 ALA 199 -0.37462 +180 ILE 197 ALA 199 -0.76248 +181 ILE 197 LYS 200 -0.38832 +182 GLU 198 LYS 200 -1.11127 +183 GLU 198 MET 201 -0.40078 +184 ALA 199 MET 201 -0.94634 +185 ALA 199 GLN 202 -0.46575 +186 LYS 200 GLN 202 -1.83276 +187 LYS 200 GLU 203 -0.58355 +188 MET 201 GLU 203 -1.13212 +189 MET 201 LEU 204 -0.51350 +190 GLN 202 LEU 204 -1.44888 +191 GLN 202 ALA 205 -0.68031 +192 GLU 203 ALA 205 -1.25884 +193 GLU 203 GLN 206 -0.38022 +194 LEU 204 GLN 206 -0.91714 +195 LEU 204 VAL 207 -0.39122 +196 ALA 205 VAL 207 -0.72651 +197 SER 208 LYS 210 -0.90342 +198 SER 208 LEU 211 -0.36501 +199 GLN 209 LEU 211 -0.82552 +200 GLN 209 MET 212 -0.34997 +201 LYS 210 MET 212 -1.19688 +202 LYS 210 GLU 213 -0.46239 +203 LEU 211 GLU 213 -1.16127 +204 LEU 211 ILE 214 -0.59840 +205 MET 212 ILE 214 -1.16797 +206 MET 212 ALA 215 -0.54632 +207 GLU 213 ALA 215 -0.98039 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 48 53 73 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.352588766891133 1 + roznica 0.352221661404437 1 + roznica 0.351870865048812 1 + roznica 0.351535694122683 1 + roznica 0.351215525253696 1 + roznica 0.350909800723036 1 + roznica 0.350618033036773 1 + roznica 0.350339808764980 1 + roznica 0.350074791491906 1 +Velocities reset to random values, time 4.00 +Momenta zeroed out, time 4.00 + roznica 0.349844367826205 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ASN 135 ASP 139 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 GLU 144 THR 148 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 LEU 145 ARG 149 +253 VAL 146 THR 148 +254 VAL 146 ARG 149 +255 VAL 146 ASN 150 +256 GLN 147 ARG 149 +257 GLN 147 ASN 150 +258 THR 148 ASN 150 +259 THR 148 GLN 151 +260 ARG 149 GLN 151 +261 ARG 149 GLY 152 +262 ASN 150 GLY 152 +263 ASN 150 ASP 153 +264 GLN 151 ASP 153 +265 GLN 151 HIS 154 +266 GLN 151 LEU 155 +267 GLY 152 HIS 154 +268 GLY 152 LEU 155 +269 GLY 152 LEU 156 +270 ASP 153 LEU 155 +271 ASP 153 LEU 156 +272 ASP 153 HIS 157 +273 HIS 154 LEU 156 +274 HIS 154 HIS 157 +275 HIS 154 SER 158 +276 LEU 155 HIS 157 +277 LEU 155 SER 158 +278 LEU 155 THR 159 +279 LEU 156 SER 158 +280 LEU 156 THR 159 +281 HIS 157 THR 159 +282 HIS 157 ARG 160 +283 SER 158 ARG 160 +284 SER 158 LYS 161 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -208.772725136847 + VDW energy between peptide-group centers: -396.984163675784 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60249 + 2 VAL 7 ASN 28 -0.67445 + 3 VAL 7 THR 29 -0.62452 + 4 THR 8 LYS 27 -0.30914 + 5 PRO 9 LYS 27 -0.40793 + 6 LEU 10 ALA 26 -0.43329 + 7 LEU 10 GLN 55 -0.50576 + 8 LEU 10 GLY 56 -0.30801 + 9 SER 11 ILE 25 -0.71415 + 10 SER 11 GLN 55 -0.94575 + 11 LEU 12 THR 23 -0.47650 + 12 LEU 12 LEU 24 -0.37463 + 13 LEU 12 LEU 54 -0.65509 + 14 GLY 13 THR 22 -0.35517 + 15 GLY 13 VAL 53 -0.55598 + 16 ILE 14 MET 21 -0.38564 + 17 GLU 15 GLY 19 -0.49073 + 18 GLU 15 VAL 20 -0.90752 + 19 THR 16 GLY 18 -1.29230 + 20 THR 16 LEU 221 -0.31341 + 21 GLY 19 ARG 60 -0.65514 + 22 VAL 20 LYS 59 -0.41910 + 23 VAL 20 ARG 60 -0.62367 + 24 ALA 26 ASN 28 -0.50203 + 25 PRO 32 ILE 91 -0.37386 + 26 THR 33 ASP 90 -0.48472 + 27 LYS 34 THR 88 -0.34170 + 28 LYS 34 PHE 89 -0.48229 + 29 HIS 35 THR 88 -0.48153 + 30 SER 36 VAL 87 -0.41908 + 31 PHE 39 ARG 219 -0.89669 + 32 THR 41 ARG 80 -0.31850 + 33 GLU 43 ASN 45 -0.74726 + 34 GLU 43 PRO 79 -0.45703 + 35 ASP 44 ALA 78 -0.30233 + 36 SER 47 ASP 73 -0.33365 + 37 SER 47 GLY 74 -0.32959 + 38 ALA 48 LEU 72 -0.40602 + 39 VAL 49 ASN 71 -0.30176 + 40 VAL 49 THR 223 -0.78000 + 41 SER 50 PHE 70 -0.73013 + 42 ILE 51 GLN 69 -0.90362 + 43 HIS 52 GLY 68 -0.63376 + 44 VAL 53 SER 66 -0.94373 + 45 LEU 54 ASN 64 -0.36053 + 46 LEU 54 LYS 65 -0.59176 + 47 GLN 55 ASN 64 -0.30440 + 48 ARG 60 ALA 62 -0.96230 + 49 ALA 61 ASP 63 -0.87049 + 50 ILE 85 ALA 101 -0.56039 + 51 PHE 89 HIS 98 -0.41744 + 52 ASP 90 LEU 97 -0.68100 + 53 ILE 91 GLY 95 -0.48177 + 54 ILE 91 ILE 96 -0.43143 + 55 ASP 92 ASP 94 -0.95286 + 56 ILE 96 ILE 114 -0.35994 + 57 LEU 97 THR 113 -0.51729 + 58 HIS 98 ILE 112 -0.55335 + 59 VAL 99 LYS 111 -0.48509 + 60 SER 100 GLU 109 -0.40853 + 61 SER 100 GLN 110 -0.49778 + 62 ALA 101 LYS 108 -0.36925 + 63 LYS 102 GLY 107 -0.60445 + 64 LYS 102 LYS 108 -0.30504 + 65 ASP 103 ASN 105 -0.67698 + 66 LYS 115 SER 117 -0.87380 + 67 LEU 120 GLU 124 -0.37118 + 68 ASN 121 ASP 123 -0.93898 + 69 ASN 121 GLU 124 -0.43257 + 70 GLU 122 GLU 124 -1.02502 + 71 GLU 122 ILE 125 -0.46435 + 72 ASP 123 ILE 125 -1.25091 + 73 ASP 123 GLN 126 -0.52684 + 74 GLU 124 GLN 126 -1.71482 + 75 GLU 124 LYS 127 -0.68550 + 76 ILE 125 LYS 127 -1.29258 + 77 ILE 125 MET 128 -0.39012 + 78 GLN 126 MET 128 -0.99004 + 79 GLN 126 VAL 129 -0.56555 + 80 LYS 127 VAL 129 -1.43893 + 81 LYS 127 ARG 130 -0.53616 + 82 MET 128 ARG 130 -0.84440 + 83 MET 128 ASP 131 -0.44099 + 84 VAL 129 ASP 131 -0.96612 + 85 ARG 130 ALA 132 -0.63380 + 86 ARG 130 GLU 133 -0.34409 + 87 ASP 131 GLU 133 -1.48931 + 88 ASP 131 ALA 134 -0.46831 + 89 ALA 132 ALA 134 -0.93366 + 90 ALA 132 ASN 135 -0.47888 + 91 GLU 133 ASN 135 -0.99508 + 92 ASN 135 GLU 137 -1.32766 + 93 ASN 135 ALA 138 -0.52949 + 94 ALA 136 ALA 138 -1.07907 + 95 ALA 136 ASP 139 -0.52258 + 96 GLU 137 ASP 139 -1.48589 + 97 GLU 137 ARG 140 -0.56299 + 98 ALA 138 ARG 140 -1.38303 + 99 ALA 138 LYS 141 -0.59824 +100 ASP 139 LYS 141 -1.15781 +101 ASP 139 PHE 142 -0.46230 +102 ARG 140 PHE 142 -0.83501 +103 ARG 140 GLU 143 -0.49334 +104 LYS 141 GLU 143 -1.52520 +105 LYS 141 GLU 144 -0.39883 +106 PHE 142 GLU 144 -0.77126 +107 PHE 142 LEU 145 -0.36084 +108 GLU 143 LEU 145 -1.20578 +109 GLU 143 VAL 146 -0.37665 +110 GLU 144 VAL 146 -0.83382 +111 GLU 144 GLN 147 -0.36265 +112 LEU 145 GLN 147 -1.04848 +113 LEU 145 THR 148 -0.42903 +114 VAL 146 THR 148 -0.79863 +115 VAL 146 ARG 149 -0.49150 +116 GLN 147 ARG 149 -1.23808 +117 GLN 147 ASN 150 -0.47497 +118 THR 148 ASN 150 -0.90215 +119 THR 148 GLN 151 -0.33742 +120 ARG 149 GLN 151 -1.20404 +121 ARG 149 GLY 152 -0.45997 +122 ASN 150 GLY 152 -1.12918 +123 ASN 150 ASP 153 -0.37345 +124 GLN 151 ASP 153 -1.19428 +125 GLN 151 HIS 154 -0.56341 +126 GLY 152 HIS 154 -1.82402 +127 GLY 152 LEU 155 -0.73435 +128 ASP 153 LEU 155 -1.19568 +129 ASP 153 LEU 156 -0.53322 +130 HIS 154 LEU 156 -1.09977 +131 HIS 154 HIS 157 -0.55043 +132 LEU 155 HIS 157 -0.97435 +133 LEU 155 SER 158 -0.51373 +134 LEU 156 SER 158 -0.95557 +135 LEU 156 THR 159 -0.47738 +136 HIS 157 THR 159 -0.95523 +137 SER 158 ARG 160 -0.66779 +138 SER 158 LYS 161 -0.42599 +139 THR 159 LYS 161 -1.26409 +140 THR 159 GLN 162 -0.30022 +141 ARG 160 GLN 162 -0.51062 +142 LYS 161 VAL 163 -1.11785 +143 LYS 161 GLU 164 -0.38419 +144 GLN 162 GLU 164 -0.98456 +145 GLN 162 GLU 165 -0.37631 +146 VAL 163 GLU 165 -1.27189 +147 VAL 163 ALA 166 -0.47130 +148 GLU 164 ALA 166 -1.04374 +149 ALA 166 ASP 168 -1.01313 +150 ALA 166 LYS 169 -0.45455 +151 GLY 167 LYS 169 -0.68495 +152 PRO 171 ASP 173 -1.15472 +153 PRO 171 ASP 174 -0.62089 +154 ALA 172 ASP 174 -1.40840 +155 ALA 172 LYS 175 -0.49430 +156 ASP 173 LYS 175 -0.90531 +157 ASP 174 THR 176 -0.76717 +158 LYS 175 ALA 177 -0.81392 +159 LYS 175 ILE 178 -0.39790 +160 THR 176 ILE 178 -1.02378 +161 THR 176 GLU 179 -0.38587 +162 ALA 177 GLU 179 -0.99481 +163 ALA 177 SER 180 -0.53816 +164 ILE 178 SER 180 -1.37818 +165 ILE 178 ALA 181 -0.61839 +166 GLU 179 ALA 181 -1.07931 +167 GLU 179 LEU 182 -0.41918 +168 SER 180 LEU 182 -1.02530 +169 SER 180 THR 183 -0.41511 +170 ALA 181 THR 183 -1.05485 +171 ALA 181 ALA 184 -0.45877 +172 LEU 182 ALA 184 -1.13134 +173 LEU 182 LEU 185 -0.49313 +174 THR 183 LEU 185 -1.13965 +175 THR 183 GLU 186 -0.42490 +176 ALA 184 GLU 186 -1.08347 +177 ALA 184 THR 187 -0.56607 +178 LEU 185 THR 187 -1.36027 +179 LEU 185 ALA 188 -0.53619 +180 GLU 186 ALA 188 -1.04605 +181 GLU 186 LEU 189 -0.34455 +182 THR 187 LEU 189 -1.06464 +183 ALA 188 LYS 190 -0.67962 +184 ASP 193 ALA 195 -1.07658 +185 ASP 193 ALA 196 -0.42907 +186 LYS 194 ALA 196 -1.18133 +187 LYS 194 ILE 197 -0.58484 +188 ALA 195 ILE 197 -1.36542 +189 ALA 195 GLU 198 -0.75822 +190 ALA 196 GLU 198 -1.28663 +191 ALA 196 ALA 199 -0.37960 +192 ILE 197 ALA 199 -0.77739 +193 ILE 197 LYS 200 -0.39649 +194 GLU 198 LYS 200 -1.12309 +195 GLU 198 MET 201 -0.40043 +196 ALA 199 MET 201 -0.93881 +197 ALA 199 GLN 202 -0.45472 +198 LYS 200 GLN 202 -1.79363 +199 LYS 200 GLU 203 -0.57773 +200 MET 201 GLU 203 -1.14083 +201 MET 201 LEU 204 -0.52048 +202 GLN 202 LEU 204 -1.48090 +203 GLN 202 ALA 205 -0.69484 +204 GLU 203 ALA 205 -1.26760 +205 GLU 203 GLN 206 -0.37943 +206 LEU 204 GLN 206 -0.90652 +207 LEU 204 VAL 207 -0.38176 +208 ALA 205 VAL 207 -0.71382 +209 SER 208 LYS 210 -0.91470 +210 SER 208 LEU 211 -0.37208 +211 GLN 209 LEU 211 -0.83545 +212 GLN 209 MET 212 -0.34962 +213 LYS 210 MET 212 -1.17507 +214 LYS 210 GLU 213 -0.45919 +215 LEU 211 GLU 213 -1.16047 +216 LEU 211 ILE 214 -0.59496 +217 MET 212 ILE 214 -1.15990 +218 MET 212 ALA 215 -0.54572 +219 GLU 213 ALA 215 -0.98516 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60249 + 2 VAL 7 ASN 28 -0.67445 + 3 PRO 9 LYS 27 -0.40793 + 4 LEU 10 ALA 26 -0.43329 + 5 LEU 10 GLY 56 -0.30801 + 6 SER 11 ILE 25 -0.71415 + 7 SER 11 GLN 55 -0.94575 + 8 LEU 12 THR 23 -0.47650 + 9 LEU 12 LEU 54 -0.65509 + 10 GLY 13 THR 22 -0.35517 + 11 GLY 13 VAL 53 -0.55598 + 12 ILE 14 MET 21 -0.38564 + 13 GLU 15 VAL 20 -0.90752 + 14 THR 16 GLY 18 -1.29230 + 15 THR 16 LEU 221 -0.31341 + 16 GLY 19 ARG 60 -0.65514 + 17 VAL 20 LYS 59 -0.41910 + 18 ALA 26 ASN 28 -0.50203 + 19 PRO 32 ILE 91 -0.37386 + 20 THR 33 ASP 90 -0.48472 + 21 LYS 34 PHE 89 -0.48229 + 22 HIS 35 THR 88 -0.48153 + 23 SER 36 VAL 87 -0.41908 + 24 PHE 39 ARG 219 -0.89669 + 25 THR 41 ARG 80 -0.31850 + 26 GLU 43 ASN 45 -0.74726 + 27 GLU 43 PRO 79 -0.45703 + 28 ASP 44 ALA 78 -0.30233 + 29 SER 47 ASP 73 -0.33365 + 30 ALA 48 LEU 72 -0.40602 + 31 VAL 49 ASN 71 -0.30176 + 32 VAL 49 THR 223 -0.78000 + 33 SER 50 PHE 70 -0.73013 + 34 ILE 51 GLN 69 -0.90362 + 35 HIS 52 GLY 68 -0.63376 + 36 VAL 53 SER 66 -0.94373 + 37 LEU 54 LYS 65 -0.59176 + 38 GLN 55 ASN 64 -0.30440 + 39 ARG 60 ALA 62 -0.96230 + 40 ALA 61 ASP 63 -0.87049 + 41 ILE 85 ALA 101 -0.56039 + 42 PHE 89 HIS 98 -0.41744 + 43 ASP 90 LEU 97 -0.68100 + 44 ILE 91 GLY 95 -0.48177 + 45 ASP 92 ASP 94 -0.95286 + 46 ILE 96 ILE 114 -0.35994 + 47 LEU 97 THR 113 -0.51729 + 48 HIS 98 ILE 112 -0.55335 + 49 VAL 99 LYS 111 -0.48509 + 50 SER 100 GLN 110 -0.49778 + 51 ALA 101 LYS 108 -0.36925 + 52 LYS 102 GLY 107 -0.60445 + 53 ASP 103 ASN 105 -0.67698 + 54 LYS 115 SER 117 -0.87380 + 55 LEU 120 GLU 124 -0.37118 + 56 ASN 121 ASP 123 -0.93898 + 57 ASN 121 GLU 124 -0.43257 + 58 GLU 122 GLU 124 -1.02502 + 59 GLU 122 ILE 125 -0.46435 + 60 ASP 123 ILE 125 -1.25091 + 61 ASP 123 GLN 126 -0.52684 + 62 GLU 124 GLN 126 -1.71482 + 63 GLU 124 LYS 127 -0.68550 + 64 ILE 125 LYS 127 -1.29258 + 65 ILE 125 MET 128 -0.39012 + 66 GLN 126 MET 128 -0.99004 + 67 GLN 126 VAL 129 -0.56555 + 68 LYS 127 VAL 129 -1.43893 + 69 LYS 127 ARG 130 -0.53616 + 70 MET 128 ARG 130 -0.84440 + 71 MET 128 ASP 131 -0.44099 + 72 VAL 129 ASP 131 -0.96612 + 73 ARG 130 ALA 132 -0.63380 + 74 ARG 130 GLU 133 -0.34409 + 75 ASP 131 GLU 133 -1.48931 + 76 ASP 131 ALA 134 -0.46831 + 77 ALA 132 ALA 134 -0.93366 + 78 ALA 132 ASN 135 -0.47888 + 79 GLU 133 ASN 135 -0.99508 + 80 ASN 135 GLU 137 -1.32766 + 81 ASN 135 ALA 138 -0.52949 + 82 ALA 136 ALA 138 -1.07907 + 83 ALA 136 ASP 139 -0.52258 + 84 GLU 137 ASP 139 -1.48589 + 85 GLU 137 ARG 140 -0.56299 + 86 ALA 138 ARG 140 -1.38303 + 87 ALA 138 LYS 141 -0.59824 + 88 ASP 139 LYS 141 -1.15781 + 89 ASP 139 PHE 142 -0.46230 + 90 ARG 140 PHE 142 -0.83501 + 91 ARG 140 GLU 143 -0.49334 + 92 LYS 141 GLU 143 -1.52520 + 93 LYS 141 GLU 144 -0.39883 + 94 PHE 142 GLU 144 -0.77126 + 95 PHE 142 LEU 145 -0.36084 + 96 GLU 143 LEU 145 -1.20578 + 97 GLU 143 VAL 146 -0.37665 + 98 GLU 144 VAL 146 -0.83382 + 99 GLU 144 GLN 147 -0.36265 +100 LEU 145 GLN 147 -1.04848 +101 LEU 145 THR 148 -0.42903 +102 VAL 146 THR 148 -0.79863 +103 VAL 146 ARG 149 -0.49150 +104 GLN 147 ARG 149 -1.23808 +105 GLN 147 ASN 150 -0.47497 +106 THR 148 ASN 150 -0.90215 +107 THR 148 GLN 151 -0.33742 +108 ARG 149 GLN 151 -1.20404 +109 ARG 149 GLY 152 -0.45997 +110 ASN 150 GLY 152 -1.12918 +111 ASN 150 ASP 153 -0.37345 +112 GLN 151 ASP 153 -1.19428 +113 GLN 151 HIS 154 -0.56341 +114 GLY 152 HIS 154 -1.82402 +115 GLY 152 LEU 155 -0.73435 +116 ASP 153 LEU 155 -1.19568 +117 ASP 153 LEU 156 -0.53322 +118 HIS 154 LEU 156 -1.09977 +119 HIS 154 HIS 157 -0.55043 +120 LEU 155 HIS 157 -0.97435 +121 LEU 155 SER 158 -0.51373 +122 LEU 156 SER 158 -0.95557 +123 LEU 156 THR 159 -0.47738 +124 HIS 157 THR 159 -0.95523 +125 SER 158 ARG 160 -0.66779 +126 SER 158 LYS 161 -0.42599 +127 THR 159 LYS 161 -1.26409 +128 THR 159 GLN 162 -0.30022 +129 ARG 160 GLN 162 -0.51062 +130 LYS 161 VAL 163 -1.11785 +131 LYS 161 GLU 164 -0.38419 +132 GLN 162 GLU 164 -0.98456 +133 GLN 162 GLU 165 -0.37631 +134 VAL 163 GLU 165 -1.27189 +135 VAL 163 ALA 166 -0.47130 +136 GLU 164 ALA 166 -1.04374 +137 ALA 166 ASP 168 -1.01313 +138 ALA 166 LYS 169 -0.45455 +139 GLY 167 LYS 169 -0.68495 +140 PRO 171 ASP 173 -1.15472 +141 PRO 171 ASP 174 -0.62089 +142 ALA 172 ASP 174 -1.40840 +143 ALA 172 LYS 175 -0.49430 +144 ASP 173 LYS 175 -0.90531 +145 ASP 174 THR 176 -0.76717 +146 LYS 175 ALA 177 -0.81392 +147 LYS 175 ILE 178 -0.39790 +148 THR 176 ILE 178 -1.02378 +149 THR 176 GLU 179 -0.38587 +150 ALA 177 GLU 179 -0.99481 +151 ALA 177 SER 180 -0.53816 +152 ILE 178 SER 180 -1.37818 +153 ILE 178 ALA 181 -0.61839 +154 GLU 179 ALA 181 -1.07931 +155 GLU 179 LEU 182 -0.41918 +156 SER 180 LEU 182 -1.02530 +157 SER 180 THR 183 -0.41511 +158 ALA 181 THR 183 -1.05485 +159 ALA 181 ALA 184 -0.45877 +160 LEU 182 ALA 184 -1.13134 +161 LEU 182 LEU 185 -0.49313 +162 THR 183 LEU 185 -1.13965 +163 THR 183 GLU 186 -0.42490 +164 ALA 184 GLU 186 -1.08347 +165 ALA 184 THR 187 -0.56607 +166 LEU 185 THR 187 -1.36027 +167 LEU 185 ALA 188 -0.53619 +168 GLU 186 ALA 188 -1.04605 +169 GLU 186 LEU 189 -0.34455 +170 THR 187 LEU 189 -1.06464 +171 ALA 188 LYS 190 -0.67962 +172 ASP 193 ALA 195 -1.07658 +173 ASP 193 ALA 196 -0.42907 +174 LYS 194 ALA 196 -1.18133 +175 LYS 194 ILE 197 -0.58484 +176 ALA 195 ILE 197 -1.36542 +177 ALA 195 GLU 198 -0.75822 +178 ALA 196 GLU 198 -1.28663 +179 ALA 196 ALA 199 -0.37960 +180 ILE 197 ALA 199 -0.77739 +181 ILE 197 LYS 200 -0.39649 +182 GLU 198 LYS 200 -1.12309 +183 GLU 198 MET 201 -0.40043 +184 ALA 199 MET 201 -0.93881 +185 ALA 199 GLN 202 -0.45472 +186 LYS 200 GLN 202 -1.79363 +187 LYS 200 GLU 203 -0.57773 +188 MET 201 GLU 203 -1.14083 +189 MET 201 LEU 204 -0.52048 +190 GLN 202 LEU 204 -1.48090 +191 GLN 202 ALA 205 -0.69484 +192 GLU 203 ALA 205 -1.26760 +193 GLU 203 GLN 206 -0.37943 +194 LEU 204 GLN 206 -0.90652 +195 LEU 204 VAL 207 -0.38176 +196 ALA 205 VAL 207 -0.71382 +197 SER 208 LYS 210 -0.91470 +198 SER 208 LEU 211 -0.37208 +199 GLN 209 LEU 211 -0.83545 +200 GLN 209 MET 212 -0.34962 +201 LYS 210 MET 212 -1.17507 +202 LYS 210 GLU 213 -0.45919 +203 LEU 211 GLU 213 -1.16047 +204 LEU 211 ILE 214 -0.59496 +205 MET 212 ILE 214 -1.15990 +206 MET 212 ALA 215 -0.54572 +207 GLU 213 ALA 215 -0.98516 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 47 53 74 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.349819384085091 1 + roznica 0.349803391780358 1 + roznica 0.349796658903664 1 + roznica 0.349799532298783 1 + roznica 0.349812430372257 1 + roznica 0.349835836353995 1 + roznica 0.349870291780558 1 + roznica 0.349916389784386 1 + roznica 0.349974767885678 1 + roznica 0.350046100186137 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ASN 135 ASP 139 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 GLU 144 THR 148 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 LEU 145 ARG 149 +253 VAL 146 THR 148 +254 VAL 146 ARG 149 +255 VAL 146 ASN 150 +256 GLN 147 ARG 149 +257 GLN 147 ASN 150 +258 THR 148 ASN 150 +259 THR 148 GLN 151 +260 ARG 149 GLN 151 +261 ARG 149 GLY 152 +262 ASN 150 GLY 152 +263 ASN 150 ASP 153 +264 GLN 151 ASP 153 +265 GLN 151 HIS 154 +266 GLN 151 LEU 155 +267 GLY 152 HIS 154 +268 GLY 152 LEU 155 +269 GLY 152 LEU 156 +270 ASP 153 LEU 155 +271 ASP 153 LEU 156 +272 ASP 153 HIS 157 +273 HIS 154 LEU 156 +274 HIS 154 HIS 157 +275 HIS 154 SER 158 +276 LEU 155 HIS 157 +277 LEU 155 SER 158 +278 LEU 155 THR 159 +279 LEU 156 SER 158 +280 LEU 156 THR 159 +281 HIS 157 THR 159 +282 HIS 157 ARG 160 +283 SER 158 ARG 160 +284 SER 158 LYS 161 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -208.958641039350 + VDW energy between peptide-group centers: -396.646586130399 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60205 + 2 VAL 7 ASN 28 -0.66850 + 3 VAL 7 THR 29 -0.62350 + 4 THR 8 LYS 27 -0.31074 + 5 PRO 9 LYS 27 -0.40598 + 6 LEU 10 ALA 26 -0.43571 + 7 LEU 10 GLN 55 -0.50525 + 8 LEU 10 GLY 56 -0.30883 + 9 SER 11 ILE 25 -0.72202 + 10 SER 11 GLN 55 -0.94101 + 11 LEU 12 THR 23 -0.47757 + 12 LEU 12 LEU 24 -0.37613 + 13 LEU 12 LEU 54 -0.65597 + 14 GLY 13 THR 22 -0.35537 + 15 GLY 13 VAL 53 -0.55515 + 16 ILE 14 MET 21 -0.38555 + 17 GLU 15 GLY 19 -0.48996 + 18 GLU 15 VAL 20 -0.90162 + 19 THR 16 GLY 18 -1.30535 + 20 THR 16 LEU 221 -0.31485 + 21 GLY 19 ARG 60 -0.65632 + 22 VAL 20 LYS 59 -0.41916 + 23 VAL 20 ARG 60 -0.61913 + 24 ALA 26 ASN 28 -0.50268 + 25 PRO 32 ILE 91 -0.37227 + 26 THR 33 ASP 90 -0.48177 + 27 LYS 34 THR 88 -0.34113 + 28 LYS 34 PHE 89 -0.47970 + 29 HIS 35 THR 88 -0.47998 + 30 SER 36 VAL 87 -0.42215 + 31 PHE 39 ARG 219 -0.89668 + 32 THR 41 ARG 80 -0.31845 + 33 GLU 43 ASN 45 -0.73541 + 34 GLU 43 PRO 79 -0.46513 + 35 SER 47 ASP 73 -0.33173 + 36 SER 47 GLY 74 -0.33261 + 37 ALA 48 LEU 72 -0.40686 + 38 VAL 49 ASN 71 -0.30159 + 39 VAL 49 THR 223 -0.77660 + 40 SER 50 PHE 70 -0.72742 + 41 ILE 51 GLN 69 -0.90082 + 42 HIS 52 GLY 68 -0.63632 + 43 VAL 53 SER 66 -0.94521 + 44 LEU 54 ASN 64 -0.35944 + 45 LEU 54 LYS 65 -0.59066 + 46 GLN 55 ASN 64 -0.30396 + 47 ARG 60 ALA 62 -0.96419 + 48 ALA 61 ASP 63 -0.87091 + 49 ILE 85 ALA 101 -0.55997 + 50 PHE 89 HIS 98 -0.41944 + 51 ASP 90 LEU 97 -0.68602 + 52 ILE 91 GLY 95 -0.48002 + 53 ILE 91 ILE 96 -0.42964 + 54 ASP 92 ASP 94 -0.95166 + 55 ILE 96 ILE 114 -0.36163 + 56 LEU 97 THR 113 -0.51445 + 57 HIS 98 ILE 112 -0.55197 + 58 VAL 99 LYS 111 -0.48602 + 59 SER 100 GLU 109 -0.40916 + 60 SER 100 GLN 110 -0.49724 + 61 ALA 101 LYS 108 -0.36830 + 62 LYS 102 GLY 107 -0.60554 + 63 LYS 102 LYS 108 -0.30237 + 64 ASP 103 ASN 105 -0.67835 + 65 LYS 115 SER 117 -0.86970 + 66 LEU 120 GLU 124 -0.37250 + 67 ASN 121 ASP 123 -0.94810 + 68 ASN 121 GLU 124 -0.44017 + 69 GLU 122 GLU 124 -1.04462 + 70 GLU 122 ILE 125 -0.46875 + 71 ASP 123 ILE 125 -1.24520 + 72 ASP 123 GLN 126 -0.52774 + 73 GLU 124 GLN 126 -1.72537 + 74 GLU 124 LYS 127 -0.68276 + 75 ILE 125 LYS 127 -1.29432 + 76 ILE 125 MET 128 -0.38920 + 77 GLN 126 MET 128 -0.99952 + 78 GLN 126 VAL 129 -0.56681 + 79 LYS 127 VAL 129 -1.46122 + 80 LYS 127 ARG 130 -0.53543 + 81 MET 128 ARG 130 -0.84295 + 82 MET 128 ASP 131 -0.43998 + 83 VAL 129 ASP 131 -0.97487 + 84 ARG 130 ALA 132 -0.63470 + 85 ARG 130 GLU 133 -0.34331 + 86 ASP 131 GLU 133 -1.49965 + 87 ASP 131 ALA 134 -0.46664 + 88 ALA 132 ALA 134 -0.93113 + 89 ALA 132 ASN 135 -0.47624 + 90 GLU 133 ASN 135 -1.00030 + 91 ASN 135 GLU 137 -1.34310 + 92 ASN 135 ALA 138 -0.53199 + 93 ALA 136 ALA 138 -1.08490 + 94 ALA 136 ASP 139 -0.52206 + 95 GLU 137 ASP 139 -1.48675 + 96 GLU 137 ARG 140 -0.56452 + 97 ALA 138 ARG 140 -1.38058 + 98 ALA 138 LYS 141 -0.59626 + 99 ASP 139 LYS 141 -1.15563 +100 ASP 139 PHE 142 -0.45928 +101 ARG 140 PHE 142 -0.82967 +102 ARG 140 GLU 143 -0.49293 +103 LYS 141 GLU 143 -1.52344 +104 LYS 141 GLU 144 -0.39743 +105 PHE 142 GLU 144 -0.76963 +106 PHE 142 LEU 145 -0.36207 +107 GLU 143 LEU 145 -1.20981 +108 GLU 143 VAL 146 -0.37786 +109 GLU 144 VAL 146 -0.82644 +110 GLU 144 GLN 147 -0.36481 +111 LEU 145 GLN 147 -1.06231 +112 LEU 145 THR 148 -0.42969 +113 VAL 146 THR 148 -0.78894 +114 VAL 146 ARG 149 -0.48796 +115 GLN 147 ARG 149 -1.24889 +116 GLN 147 ASN 150 -0.47381 +117 THR 148 ASN 150 -0.89726 +118 THR 148 GLN 151 -0.33511 +119 ARG 149 GLN 151 -1.21703 +120 ARG 149 GLY 152 -0.46067 +121 ASN 150 GLY 152 -1.12450 +122 ASN 150 ASP 153 -0.37389 +123 GLN 151 ASP 153 -1.19972 +124 GLN 151 HIS 154 -0.56799 +125 GLY 152 HIS 154 -1.82818 +126 GLY 152 LEU 155 -0.74012 +127 ASP 153 LEU 155 -1.20474 +128 ASP 153 LEU 156 -0.53136 +129 HIS 154 LEU 156 -1.08890 +130 HIS 154 HIS 157 -0.54688 +131 LEU 155 HIS 157 -0.97673 +132 LEU 155 SER 158 -0.51312 +133 LEU 156 SER 158 -0.95901 +134 LEU 156 THR 159 -0.48368 +135 HIS 157 THR 159 -0.96957 +136 SER 158 ARG 160 -0.65387 +137 SER 158 LYS 161 -0.41932 +138 THR 159 LYS 161 -1.26862 +139 ARG 160 GLN 162 -0.50940 +140 LYS 161 VAL 163 -1.13174 +141 LYS 161 GLU 164 -0.38886 +142 GLN 162 GLU 164 -0.99044 +143 GLN 162 GLU 165 -0.37694 +144 VAL 163 GLU 165 -1.27277 +145 VAL 163 ALA 166 -0.47108 +146 GLU 164 ALA 166 -1.05249 +147 ALA 166 ASP 168 -1.01724 +148 ALA 166 LYS 169 -0.45882 +149 GLY 167 LYS 169 -0.68900 +150 PRO 171 ASP 173 -1.15290 +151 PRO 171 ASP 174 -0.61824 +152 ALA 172 ASP 174 -1.40104 +153 ALA 172 LYS 175 -0.48739 +154 ASP 173 LYS 175 -0.89914 +155 ASP 174 THR 176 -0.77515 +156 LYS 175 ALA 177 -0.81307 +157 LYS 175 ILE 178 -0.39942 +158 THR 176 ILE 178 -1.02534 +159 THR 176 GLU 179 -0.38759 +160 ALA 177 GLU 179 -0.99398 +161 ALA 177 SER 180 -0.53648 +162 ILE 178 SER 180 -1.36771 +163 ILE 178 ALA 181 -0.61762 +164 GLU 179 ALA 181 -1.08293 +165 GLU 179 LEU 182 -0.41636 +166 SER 180 LEU 182 -1.01272 +167 SER 180 THR 183 -0.41319 +168 ALA 181 THR 183 -1.06009 +169 ALA 181 ALA 184 -0.46154 +170 LEU 182 ALA 184 -1.13411 +171 LEU 182 LEU 185 -0.49528 +172 THR 183 LEU 185 -1.14494 +173 THR 183 GLU 186 -0.42594 +174 ALA 184 GLU 186 -1.07736 +175 ALA 184 THR 187 -0.56398 +176 LEU 185 THR 187 -1.35855 +177 LEU 185 ALA 188 -0.53862 +178 GLU 186 ALA 188 -1.05052 +179 GLU 186 LEU 189 -0.34608 +180 THR 187 LEU 189 -1.06454 +181 ALA 188 LYS 190 -0.68357 +182 ASP 193 ALA 195 -1.08113 +183 ASP 193 ALA 196 -0.43037 +184 LYS 194 ALA 196 -1.18289 +185 LYS 194 ILE 197 -0.58350 +186 ALA 195 ILE 197 -1.36177 +187 ALA 195 GLU 198 -0.75515 +188 ALA 196 GLU 198 -1.28967 +189 ALA 196 ALA 199 -0.37913 +190 ILE 197 ALA 199 -0.77915 +191 ILE 197 LYS 200 -0.39862 +192 GLU 198 LYS 200 -1.12840 +193 GLU 198 MET 201 -0.40049 +194 ALA 199 MET 201 -0.93059 +195 ALA 199 GLN 202 -0.45392 +196 LYS 200 GLN 202 -1.80424 +197 LYS 200 GLU 203 -0.57375 +198 MET 201 GLU 203 -1.12726 +199 MET 201 LEU 204 -0.51794 +200 GLN 202 LEU 204 -1.47668 +201 GLN 202 ALA 205 -0.69413 +202 GLU 203 ALA 205 -1.27568 +203 GLU 203 GLN 206 -0.37989 +204 LEU 204 GLN 206 -0.89812 +205 LEU 204 VAL 207 -0.37984 +206 ALA 205 VAL 207 -0.71075 +207 SER 208 LYS 210 -0.91300 +208 SER 208 LEU 211 -0.37076 +209 GLN 209 LEU 211 -0.83468 +210 GLN 209 MET 212 -0.35072 +211 LYS 210 MET 212 -1.18782 +212 LYS 210 GLU 213 -0.45943 +213 LEU 211 GLU 213 -1.15896 +214 LEU 211 ILE 214 -0.59654 +215 MET 212 ILE 214 -1.16201 +216 MET 212 ALA 215 -0.54897 +217 GLU 213 ALA 215 -0.99187 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60205 + 2 VAL 7 ASN 28 -0.66850 + 3 PRO 9 LYS 27 -0.40598 + 4 LEU 10 ALA 26 -0.43571 + 5 LEU 10 GLY 56 -0.30883 + 6 SER 11 ILE 25 -0.72202 + 7 SER 11 GLN 55 -0.94101 + 8 LEU 12 THR 23 -0.47757 + 9 LEU 12 LEU 54 -0.65597 + 10 GLY 13 THR 22 -0.35537 + 11 GLY 13 VAL 53 -0.55515 + 12 ILE 14 MET 21 -0.38555 + 13 GLU 15 VAL 20 -0.90162 + 14 THR 16 GLY 18 -1.30535 + 15 THR 16 LEU 221 -0.31485 + 16 GLY 19 ARG 60 -0.65632 + 17 VAL 20 LYS 59 -0.41916 + 18 ALA 26 ASN 28 -0.50268 + 19 PRO 32 ILE 91 -0.37227 + 20 THR 33 ASP 90 -0.48177 + 21 LYS 34 PHE 89 -0.47970 + 22 HIS 35 THR 88 -0.47998 + 23 SER 36 VAL 87 -0.42215 + 24 PHE 39 ARG 219 -0.89668 + 25 THR 41 ARG 80 -0.31845 + 26 GLU 43 ASN 45 -0.73541 + 27 GLU 43 PRO 79 -0.46513 + 28 SER 47 GLY 74 -0.33261 + 29 ALA 48 LEU 72 -0.40686 + 30 VAL 49 ASN 71 -0.30159 + 31 VAL 49 THR 223 -0.77660 + 32 SER 50 PHE 70 -0.72742 + 33 ILE 51 GLN 69 -0.90082 + 34 HIS 52 GLY 68 -0.63632 + 35 VAL 53 SER 66 -0.94521 + 36 LEU 54 LYS 65 -0.59066 + 37 GLN 55 ASN 64 -0.30396 + 38 ARG 60 ALA 62 -0.96419 + 39 ALA 61 ASP 63 -0.87091 + 40 ILE 85 ALA 101 -0.55997 + 41 PHE 89 HIS 98 -0.41944 + 42 ASP 90 LEU 97 -0.68602 + 43 ILE 91 GLY 95 -0.48002 + 44 ASP 92 ASP 94 -0.95166 + 45 ILE 96 ILE 114 -0.36163 + 46 LEU 97 THR 113 -0.51445 + 47 HIS 98 ILE 112 -0.55197 + 48 VAL 99 LYS 111 -0.48602 + 49 SER 100 GLN 110 -0.49724 + 50 ALA 101 LYS 108 -0.36830 + 51 LYS 102 GLY 107 -0.60554 + 52 ASP 103 ASN 105 -0.67835 + 53 LYS 115 SER 117 -0.86970 + 54 LEU 120 GLU 124 -0.37250 + 55 ASN 121 ASP 123 -0.94810 + 56 ASN 121 GLU 124 -0.44017 + 57 GLU 122 GLU 124 -1.04462 + 58 GLU 122 ILE 125 -0.46875 + 59 ASP 123 ILE 125 -1.24520 + 60 ASP 123 GLN 126 -0.52774 + 61 GLU 124 GLN 126 -1.72537 + 62 GLU 124 LYS 127 -0.68276 + 63 ILE 125 LYS 127 -1.29432 + 64 ILE 125 MET 128 -0.38920 + 65 GLN 126 MET 128 -0.99952 + 66 GLN 126 VAL 129 -0.56681 + 67 LYS 127 VAL 129 -1.46122 + 68 LYS 127 ARG 130 -0.53543 + 69 MET 128 ARG 130 -0.84295 + 70 MET 128 ASP 131 -0.43998 + 71 VAL 129 ASP 131 -0.97487 + 72 ARG 130 ALA 132 -0.63470 + 73 ARG 130 GLU 133 -0.34331 + 74 ASP 131 GLU 133 -1.49965 + 75 ASP 131 ALA 134 -0.46664 + 76 ALA 132 ALA 134 -0.93113 + 77 ALA 132 ASN 135 -0.47624 + 78 GLU 133 ASN 135 -1.00030 + 79 ASN 135 GLU 137 -1.34310 + 80 ASN 135 ALA 138 -0.53199 + 81 ALA 136 ALA 138 -1.08490 + 82 ALA 136 ASP 139 -0.52206 + 83 GLU 137 ASP 139 -1.48675 + 84 GLU 137 ARG 140 -0.56452 + 85 ALA 138 ARG 140 -1.38058 + 86 ALA 138 LYS 141 -0.59626 + 87 ASP 139 LYS 141 -1.15563 + 88 ASP 139 PHE 142 -0.45928 + 89 ARG 140 PHE 142 -0.82967 + 90 ARG 140 GLU 143 -0.49293 + 91 LYS 141 GLU 143 -1.52344 + 92 LYS 141 GLU 144 -0.39743 + 93 PHE 142 GLU 144 -0.76963 + 94 PHE 142 LEU 145 -0.36207 + 95 GLU 143 LEU 145 -1.20981 + 96 GLU 143 VAL 146 -0.37786 + 97 GLU 144 VAL 146 -0.82644 + 98 GLU 144 GLN 147 -0.36481 + 99 LEU 145 GLN 147 -1.06231 +100 LEU 145 THR 148 -0.42969 +101 VAL 146 THR 148 -0.78894 +102 VAL 146 ARG 149 -0.48796 +103 GLN 147 ARG 149 -1.24889 +104 GLN 147 ASN 150 -0.47381 +105 THR 148 ASN 150 -0.89726 +106 THR 148 GLN 151 -0.33511 +107 ARG 149 GLN 151 -1.21703 +108 ARG 149 GLY 152 -0.46067 +109 ASN 150 GLY 152 -1.12450 +110 ASN 150 ASP 153 -0.37389 +111 GLN 151 ASP 153 -1.19972 +112 GLN 151 HIS 154 -0.56799 +113 GLY 152 HIS 154 -1.82818 +114 GLY 152 LEU 155 -0.74012 +115 ASP 153 LEU 155 -1.20474 +116 ASP 153 LEU 156 -0.53136 +117 HIS 154 LEU 156 -1.08890 +118 HIS 154 HIS 157 -0.54688 +119 LEU 155 HIS 157 -0.97673 +120 LEU 155 SER 158 -0.51312 +121 LEU 156 SER 158 -0.95901 +122 LEU 156 THR 159 -0.48368 +123 HIS 157 THR 159 -0.96957 +124 SER 158 ARG 160 -0.65387 +125 SER 158 LYS 161 -0.41932 +126 THR 159 LYS 161 -1.26862 +127 ARG 160 GLN 162 -0.50940 +128 LYS 161 VAL 163 -1.13174 +129 LYS 161 GLU 164 -0.38886 +130 GLN 162 GLU 164 -0.99044 +131 GLN 162 GLU 165 -0.37694 +132 VAL 163 GLU 165 -1.27277 +133 VAL 163 ALA 166 -0.47108 +134 GLU 164 ALA 166 -1.05249 +135 ALA 166 ASP 168 -1.01724 +136 ALA 166 LYS 169 -0.45882 +137 GLY 167 LYS 169 -0.68900 +138 PRO 171 ASP 173 -1.15290 +139 PRO 171 ASP 174 -0.61824 +140 ALA 172 ASP 174 -1.40104 +141 ALA 172 LYS 175 -0.48739 +142 ASP 173 LYS 175 -0.89914 +143 ASP 174 THR 176 -0.77515 +144 LYS 175 ALA 177 -0.81307 +145 LYS 175 ILE 178 -0.39942 +146 THR 176 ILE 178 -1.02534 +147 THR 176 GLU 179 -0.38759 +148 ALA 177 GLU 179 -0.99398 +149 ALA 177 SER 180 -0.53648 +150 ILE 178 SER 180 -1.36771 +151 ILE 178 ALA 181 -0.61762 +152 GLU 179 ALA 181 -1.08293 +153 GLU 179 LEU 182 -0.41636 +154 SER 180 LEU 182 -1.01272 +155 SER 180 THR 183 -0.41319 +156 ALA 181 THR 183 -1.06009 +157 ALA 181 ALA 184 -0.46154 +158 LEU 182 ALA 184 -1.13411 +159 LEU 182 LEU 185 -0.49528 +160 THR 183 LEU 185 -1.14494 +161 THR 183 GLU 186 -0.42594 +162 ALA 184 GLU 186 -1.07736 +163 ALA 184 THR 187 -0.56398 +164 LEU 185 THR 187 -1.35855 +165 LEU 185 ALA 188 -0.53862 +166 GLU 186 ALA 188 -1.05052 +167 GLU 186 LEU 189 -0.34608 +168 THR 187 LEU 189 -1.06454 +169 ALA 188 LYS 190 -0.68357 +170 ASP 193 ALA 195 -1.08113 +171 ASP 193 ALA 196 -0.43037 +172 LYS 194 ALA 196 -1.18289 +173 LYS 194 ILE 197 -0.58350 +174 ALA 195 ILE 197 -1.36177 +175 ALA 195 GLU 198 -0.75515 +176 ALA 196 GLU 198 -1.28967 +177 ALA 196 ALA 199 -0.37913 +178 ILE 197 ALA 199 -0.77915 +179 ILE 197 LYS 200 -0.39862 +180 GLU 198 LYS 200 -1.12840 +181 GLU 198 MET 201 -0.40049 +182 ALA 199 MET 201 -0.93059 +183 ALA 199 GLN 202 -0.45392 +184 LYS 200 GLN 202 -1.80424 +185 LYS 200 GLU 203 -0.57375 +186 MET 201 GLU 203 -1.12726 +187 MET 201 LEU 204 -0.51794 +188 GLN 202 LEU 204 -1.47668 +189 GLN 202 ALA 205 -0.69413 +190 GLU 203 ALA 205 -1.27568 +191 GLU 203 GLN 206 -0.37989 +192 LEU 204 GLN 206 -0.89812 +193 LEU 204 VAL 207 -0.37984 +194 ALA 205 VAL 207 -0.71075 +195 SER 208 LYS 210 -0.91300 +196 SER 208 LEU 211 -0.37076 +197 GLN 209 LEU 211 -0.83468 +198 GLN 209 MET 212 -0.35072 +199 LYS 210 MET 212 -1.18782 +200 LYS 210 GLU 213 -0.45943 +201 LEU 211 GLU 213 -1.15896 +202 LEU 211 ILE 214 -0.59654 +203 MET 212 ILE 214 -1.16201 +204 MET 212 ALA 215 -0.54897 +205 GLU 213 ALA 215 -0.99187 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 48 53 73 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.350131129099516 1 + roznica 0.350230536050653 1 + roznica 0.350345052948957 1 + roznica 0.350475412709813 1 + roznica 0.350622340022921 1 + roznica 0.350786542272802 1 + roznica 0.350968700779175 1 + roznica 0.351169462439918 1 + roznica 0.351389431923694 1 + roznica 0.351629164477557 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 ASN 105 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ASN 135 ASP 139 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -209.294896541063 + VDW energy between peptide-group centers: -396.040517237313 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60394 + 2 VAL 7 ASN 28 -0.65982 + 3 VAL 7 THR 29 -0.62227 + 4 THR 8 LYS 27 -0.31129 + 5 PRO 9 LYS 27 -0.40278 + 6 LEU 10 ALA 26 -0.43855 + 7 LEU 10 GLN 55 -0.50397 + 8 LEU 10 GLY 56 -0.30845 + 9 SER 11 ILE 25 -0.72983 + 10 SER 11 GLN 55 -0.93508 + 11 LEU 12 THR 23 -0.47885 + 12 LEU 12 LEU 24 -0.37698 + 13 LEU 12 LEU 54 -0.65794 + 14 GLY 13 THR 22 -0.35676 + 15 GLY 13 VAL 53 -0.55170 + 16 ILE 14 MET 21 -0.38688 + 17 GLU 15 GLY 19 -0.48832 + 18 GLU 15 VAL 20 -0.88899 + 19 THR 16 GLY 18 -1.32126 + 20 THR 16 LEU 221 -0.31507 + 21 GLY 19 ARG 60 -0.66131 + 22 VAL 20 LYS 59 -0.42186 + 23 VAL 20 ARG 60 -0.61922 + 24 ALA 26 ASN 28 -0.50703 + 25 PRO 32 ILE 91 -0.36995 + 26 THR 33 ASP 90 -0.47968 + 27 LYS 34 THR 88 -0.33989 + 28 LYS 34 PHE 89 -0.47603 + 29 HIS 35 THR 88 -0.47733 + 30 SER 36 VAL 87 -0.42388 + 31 PHE 39 ARG 219 -0.89684 + 32 THR 41 ARG 80 -0.31869 + 33 GLU 43 ASN 45 -0.71617 + 34 GLU 43 PRO 79 -0.48880 + 35 SER 47 ASP 73 -0.32869 + 36 SER 47 GLY 74 -0.33767 + 37 ALA 48 LEU 72 -0.40811 + 38 VAL 49 ASN 71 -0.30017 + 39 VAL 49 THR 223 -0.77658 + 40 SER 50 PHE 70 -0.72163 + 41 ILE 51 GLN 69 -0.89461 + 42 HIS 52 GLY 68 -0.63940 + 43 VAL 53 SER 66 -0.94635 + 44 LEU 54 ASN 64 -0.35703 + 45 LEU 54 LYS 65 -0.59040 + 46 GLN 55 ASN 64 -0.30462 + 47 ARG 60 ALA 62 -0.96436 + 48 ALA 61 ASP 63 -0.87064 + 49 ILE 85 ALA 101 -0.55451 + 50 ILE 85 LYS 102 -0.30567 + 51 PHE 89 HIS 98 -0.42335 + 52 ASP 90 LEU 97 -0.68927 + 53 ILE 91 GLY 95 -0.47855 + 54 ILE 91 ILE 96 -0.42895 + 55 ASP 92 ASP 94 -0.95036 + 56 ILE 96 ILE 114 -0.36299 + 57 LEU 97 THR 113 -0.51103 + 58 HIS 98 ILE 112 -0.55284 + 59 VAL 99 LYS 111 -0.48612 + 60 SER 100 GLU 109 -0.40941 + 61 SER 100 GLN 110 -0.49873 + 62 ALA 101 LYS 108 -0.36567 + 63 LYS 102 GLY 107 -0.60233 + 64 LYS 102 LYS 108 -0.30056 + 65 ASP 103 ASN 105 -0.67828 + 66 LYS 115 SER 117 -0.86446 + 67 LEU 120 GLU 124 -0.37701 + 68 ASN 121 ASP 123 -0.96718 + 69 ASN 121 GLU 124 -0.45807 + 70 GLU 122 GLU 124 -1.09515 + 71 GLU 122 ILE 125 -0.47615 + 72 ASP 123 ILE 125 -1.21814 + 73 ASP 123 GLN 126 -0.52180 + 74 GLU 124 GLN 126 -1.72301 + 75 GLU 124 LYS 127 -0.67802 + 76 ILE 125 LYS 127 -1.32044 + 77 ILE 125 MET 128 -0.39167 + 78 GLN 126 MET 128 -1.02869 + 79 GLN 126 VAL 129 -0.57630 + 80 LYS 127 VAL 129 -1.50368 + 81 LYS 127 ARG 130 -0.53444 + 82 MET 128 ARG 130 -0.83593 + 83 MET 128 ASP 131 -0.43620 + 84 VAL 129 ASP 131 -0.98975 + 85 ARG 130 ALA 132 -0.62498 + 86 ARG 130 GLU 133 -0.33774 + 87 ASP 131 GLU 133 -1.51728 + 88 ASP 131 ALA 134 -0.46564 + 89 ALA 132 ALA 134 -0.93074 + 90 ALA 132 ASN 135 -0.48225 + 91 GLU 133 ASN 135 -1.03344 + 92 ASN 135 GLU 137 -1.35160 + 93 ASN 135 ALA 138 -0.53174 + 94 ALA 136 ALA 138 -1.09497 + 95 ALA 136 ASP 139 -0.52538 + 96 GLU 137 ASP 139 -1.51413 + 97 GLU 137 ARG 140 -0.57310 + 98 ALA 138 ARG 140 -1.37127 + 99 ALA 138 LYS 141 -0.59573 +100 ASP 139 LYS 141 -1.15450 +101 ASP 139 PHE 142 -0.44875 +102 ARG 140 PHE 142 -0.80957 +103 ARG 140 GLU 143 -0.48963 +104 LYS 141 GLU 143 -1.52762 +105 LYS 141 GLU 144 -0.39725 +106 PHE 142 GLU 144 -0.77592 +107 PHE 142 LEU 145 -0.36606 +108 GLU 143 LEU 145 -1.23160 +109 GLU 143 VAL 146 -0.38170 +110 GLU 144 VAL 146 -0.81552 +111 GLU 144 GLN 147 -0.36668 +112 LEU 145 GLN 147 -1.07873 +113 LEU 145 THR 148 -0.42660 +114 VAL 146 THR 148 -0.77202 +115 VAL 146 ARG 149 -0.48189 +116 GLN 147 ARG 149 -1.26147 +117 GLN 147 ASN 150 -0.47263 +118 THR 148 ASN 150 -0.89499 +119 THR 148 GLN 151 -0.33369 +120 ARG 149 GLN 151 -1.24406 +121 ARG 149 GLY 152 -0.46584 +122 ASN 150 GLY 152 -1.12429 +123 ASN 150 ASP 153 -0.37331 +124 GLN 151 ASP 153 -1.19579 +125 GLN 151 HIS 154 -0.57002 +126 GLY 152 HIS 154 -1.82548 +127 GLY 152 LEU 155 -0.74484 +128 ASP 153 LEU 155 -1.21604 +129 ASP 153 LEU 156 -0.53067 +130 HIS 154 LEU 156 -1.07827 +131 HIS 154 HIS 157 -0.54327 +132 LEU 155 HIS 157 -0.97616 +133 LEU 155 SER 158 -0.51253 +134 LEU 156 SER 158 -0.96520 +135 LEU 156 THR 159 -0.49335 +136 HIS 157 THR 159 -0.98562 +137 SER 158 ARG 160 -0.62899 +138 SER 158 LYS 161 -0.40893 +139 THR 159 LYS 161 -1.27587 +140 ARG 160 GLN 162 -0.51251 +141 LYS 161 VAL 163 -1.14846 +142 LYS 161 GLU 164 -0.39216 +143 GLN 162 GLU 164 -0.98981 +144 GLN 162 GLU 165 -0.37312 +145 VAL 163 GLU 165 -1.26979 +146 VAL 163 ALA 166 -0.47248 +147 GLU 164 ALA 166 -1.08565 +148 ALA 166 ASP 168 -1.01978 +149 ALA 166 LYS 169 -0.46078 +150 GLY 167 LYS 169 -0.69163 +151 PRO 171 ASP 173 -1.15888 +152 PRO 171 ASP 174 -0.61693 +153 ALA 172 ASP 174 -1.38787 +154 ALA 172 LYS 175 -0.47955 +155 ASP 173 LYS 175 -0.89063 +156 ASP 174 THR 176 -0.78463 +157 LYS 175 ALA 177 -0.81132 +158 LYS 175 ILE 178 -0.40053 +159 THR 176 ILE 178 -1.02180 +160 THR 176 GLU 179 -0.38957 +161 ALA 177 GLU 179 -0.99437 +162 ALA 177 SER 180 -0.53554 +163 ILE 178 SER 180 -1.35925 +164 ILE 178 ALA 181 -0.61791 +165 GLU 179 ALA 181 -1.08242 +166 GLU 179 LEU 182 -0.41288 +167 SER 180 LEU 182 -1.00418 +168 SER 180 THR 183 -0.41118 +169 ALA 181 THR 183 -1.06331 +170 ALA 181 ALA 184 -0.46433 +171 LEU 182 ALA 184 -1.13780 +172 LEU 182 LEU 185 -0.49761 +173 THR 183 LEU 185 -1.15168 +174 THR 183 GLU 186 -0.42772 +175 ALA 184 GLU 186 -1.07139 +176 ALA 184 THR 187 -0.56099 +177 LEU 185 THR 187 -1.35242 +178 LEU 185 ALA 188 -0.54000 +179 GLU 186 ALA 188 -1.05451 +180 GLU 186 LEU 189 -0.34791 +181 THR 187 LEU 189 -1.06560 +182 ALA 188 LYS 190 -0.68848 +183 ASP 193 ALA 195 -1.08452 +184 ASP 193 ALA 196 -0.43076 +185 LYS 194 ALA 196 -1.17975 +186 LYS 194 ILE 197 -0.58293 +187 ALA 195 ILE 197 -1.35932 +188 ALA 195 GLU 198 -0.75295 +189 ALA 196 GLU 198 -1.29400 +190 ALA 196 ALA 199 -0.37832 +191 ILE 197 ALA 199 -0.77602 +192 ILE 197 LYS 200 -0.39961 +193 GLU 198 LYS 200 -1.13479 +194 GLU 198 MET 201 -0.39900 +195 ALA 199 MET 201 -0.91633 +196 ALA 199 GLN 202 -0.45350 +197 LYS 200 GLN 202 -1.81260 +198 LYS 200 GLU 203 -0.57167 +199 MET 201 GLU 203 -1.11770 +200 MET 201 LEU 204 -0.51650 +201 GLN 202 LEU 204 -1.46768 +202 GLN 202 ALA 205 -0.69476 +203 GLU 203 ALA 205 -1.28912 +204 GLU 203 GLN 206 -0.38030 +205 LEU 204 GLN 206 -0.89093 +206 LEU 204 VAL 207 -0.37839 +207 ALA 205 VAL 207 -0.70556 +208 SER 208 LYS 210 -0.91365 +209 SER 208 LEU 211 -0.36926 +210 GLN 209 LEU 211 -0.83311 +211 GLN 209 MET 212 -0.35118 +212 LYS 210 MET 212 -1.20110 +213 LYS 210 GLU 213 -0.46020 +214 LEU 211 GLU 213 -1.16167 +215 LEU 211 ILE 214 -0.60138 +216 MET 212 ILE 214 -1.17221 +217 MET 212 ALA 215 -0.55242 +218 GLU 213 ALA 215 -0.99295 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60394 + 2 VAL 7 ASN 28 -0.65982 + 3 PRO 9 LYS 27 -0.40278 + 4 LEU 10 ALA 26 -0.43855 + 5 LEU 10 GLY 56 -0.30845 + 6 SER 11 ILE 25 -0.72983 + 7 SER 11 GLN 55 -0.93508 + 8 LEU 12 THR 23 -0.47885 + 9 LEU 12 LEU 54 -0.65794 + 10 GLY 13 THR 22 -0.35676 + 11 GLY 13 VAL 53 -0.55170 + 12 ILE 14 MET 21 -0.38688 + 13 GLU 15 VAL 20 -0.88899 + 14 THR 16 GLY 18 -1.32126 + 15 THR 16 LEU 221 -0.31507 + 16 GLY 19 ARG 60 -0.66131 + 17 VAL 20 LYS 59 -0.42186 + 18 ALA 26 ASN 28 -0.50703 + 19 PRO 32 ILE 91 -0.36995 + 20 THR 33 ASP 90 -0.47968 + 21 LYS 34 PHE 89 -0.47603 + 22 HIS 35 THR 88 -0.47733 + 23 SER 36 VAL 87 -0.42388 + 24 PHE 39 ARG 219 -0.89684 + 25 THR 41 ARG 80 -0.31869 + 26 GLU 43 ASN 45 -0.71617 + 27 GLU 43 PRO 79 -0.48880 + 28 SER 47 GLY 74 -0.33767 + 29 ALA 48 LEU 72 -0.40811 + 30 VAL 49 ASN 71 -0.30017 + 31 VAL 49 THR 223 -0.77658 + 32 SER 50 PHE 70 -0.72163 + 33 ILE 51 GLN 69 -0.89461 + 34 HIS 52 GLY 68 -0.63940 + 35 VAL 53 SER 66 -0.94635 + 36 LEU 54 LYS 65 -0.59040 + 37 GLN 55 ASN 64 -0.30462 + 38 ARG 60 ALA 62 -0.96436 + 39 ALA 61 ASP 63 -0.87064 + 40 ILE 85 ALA 101 -0.55451 + 41 PHE 89 HIS 98 -0.42335 + 42 ASP 90 LEU 97 -0.68927 + 43 ILE 91 GLY 95 -0.47855 + 44 ASP 92 ASP 94 -0.95036 + 45 ILE 96 ILE 114 -0.36299 + 46 LEU 97 THR 113 -0.51103 + 47 HIS 98 ILE 112 -0.55284 + 48 VAL 99 LYS 111 -0.48612 + 49 SER 100 GLN 110 -0.49873 + 50 ALA 101 LYS 108 -0.36567 + 51 LYS 102 GLY 107 -0.60233 + 52 ASP 103 ASN 105 -0.67828 + 53 LYS 115 SER 117 -0.86446 + 54 LEU 120 GLU 124 -0.37701 + 55 ASN 121 ASP 123 -0.96718 + 56 ASN 121 GLU 124 -0.45807 + 57 GLU 122 GLU 124 -1.09515 + 58 GLU 122 ILE 125 -0.47615 + 59 ASP 123 ILE 125 -1.21814 + 60 ASP 123 GLN 126 -0.52180 + 61 GLU 124 GLN 126 -1.72301 + 62 GLU 124 LYS 127 -0.67802 + 63 ILE 125 LYS 127 -1.32044 + 64 ILE 125 MET 128 -0.39167 + 65 GLN 126 MET 128 -1.02869 + 66 GLN 126 VAL 129 -0.57630 + 67 LYS 127 VAL 129 -1.50368 + 68 LYS 127 ARG 130 -0.53444 + 69 MET 128 ARG 130 -0.83593 + 70 MET 128 ASP 131 -0.43620 + 71 VAL 129 ASP 131 -0.98975 + 72 ARG 130 ALA 132 -0.62498 + 73 ARG 130 GLU 133 -0.33774 + 74 ASP 131 GLU 133 -1.51728 + 75 ASP 131 ALA 134 -0.46564 + 76 ALA 132 ALA 134 -0.93074 + 77 ALA 132 ASN 135 -0.48225 + 78 GLU 133 ASN 135 -1.03344 + 79 ASN 135 GLU 137 -1.35160 + 80 ASN 135 ALA 138 -0.53174 + 81 ALA 136 ALA 138 -1.09497 + 82 ALA 136 ASP 139 -0.52538 + 83 GLU 137 ASP 139 -1.51413 + 84 GLU 137 ARG 140 -0.57310 + 85 ALA 138 ARG 140 -1.37127 + 86 ALA 138 LYS 141 -0.59573 + 87 ASP 139 LYS 141 -1.15450 + 88 ASP 139 PHE 142 -0.44875 + 89 ARG 140 PHE 142 -0.80957 + 90 ARG 140 GLU 143 -0.48963 + 91 LYS 141 GLU 143 -1.52762 + 92 LYS 141 GLU 144 -0.39725 + 93 PHE 142 GLU 144 -0.77592 + 94 PHE 142 LEU 145 -0.36606 + 95 GLU 143 LEU 145 -1.23160 + 96 GLU 143 VAL 146 -0.38170 + 97 GLU 144 VAL 146 -0.81552 + 98 GLU 144 GLN 147 -0.36668 + 99 LEU 145 GLN 147 -1.07873 +100 LEU 145 THR 148 -0.42660 +101 VAL 146 THR 148 -0.77202 +102 VAL 146 ARG 149 -0.48189 +103 GLN 147 ARG 149 -1.26147 +104 GLN 147 ASN 150 -0.47263 +105 THR 148 ASN 150 -0.89499 +106 THR 148 GLN 151 -0.33369 +107 ARG 149 GLN 151 -1.24406 +108 ARG 149 GLY 152 -0.46584 +109 ASN 150 GLY 152 -1.12429 +110 ASN 150 ASP 153 -0.37331 +111 GLN 151 ASP 153 -1.19579 +112 GLN 151 HIS 154 -0.57002 +113 GLY 152 HIS 154 -1.82548 +114 GLY 152 LEU 155 -0.74484 +115 ASP 153 LEU 155 -1.21604 +116 ASP 153 LEU 156 -0.53067 +117 HIS 154 LEU 156 -1.07827 +118 HIS 154 HIS 157 -0.54327 +119 LEU 155 HIS 157 -0.97616 +120 LEU 155 SER 158 -0.51253 +121 LEU 156 SER 158 -0.96520 +122 LEU 156 THR 159 -0.49335 +123 HIS 157 THR 159 -0.98562 +124 SER 158 ARG 160 -0.62899 +125 SER 158 LYS 161 -0.40893 +126 THR 159 LYS 161 -1.27587 +127 ARG 160 GLN 162 -0.51251 +128 LYS 161 VAL 163 -1.14846 +129 LYS 161 GLU 164 -0.39216 +130 GLN 162 GLU 164 -0.98981 +131 GLN 162 GLU 165 -0.37312 +132 VAL 163 GLU 165 -1.26979 +133 VAL 163 ALA 166 -0.47248 +134 GLU 164 ALA 166 -1.08565 +135 ALA 166 ASP 168 -1.01978 +136 ALA 166 LYS 169 -0.46078 +137 GLY 167 LYS 169 -0.69163 +138 PRO 171 ASP 173 -1.15888 +139 PRO 171 ASP 174 -0.61693 +140 ALA 172 ASP 174 -1.38787 +141 ALA 172 LYS 175 -0.47955 +142 ASP 173 LYS 175 -0.89063 +143 ASP 174 THR 176 -0.78463 +144 LYS 175 ALA 177 -0.81132 +145 LYS 175 ILE 178 -0.40053 +146 THR 176 ILE 178 -1.02180 +147 THR 176 GLU 179 -0.38957 +148 ALA 177 GLU 179 -0.99437 +149 ALA 177 SER 180 -0.53554 +150 ILE 178 SER 180 -1.35925 +151 ILE 178 ALA 181 -0.61791 +152 GLU 179 ALA 181 -1.08242 +153 GLU 179 LEU 182 -0.41288 +154 SER 180 LEU 182 -1.00418 +155 SER 180 THR 183 -0.41118 +156 ALA 181 THR 183 -1.06331 +157 ALA 181 ALA 184 -0.46433 +158 LEU 182 ALA 184 -1.13780 +159 LEU 182 LEU 185 -0.49761 +160 THR 183 LEU 185 -1.15168 +161 THR 183 GLU 186 -0.42772 +162 ALA 184 GLU 186 -1.07139 +163 ALA 184 THR 187 -0.56099 +164 LEU 185 THR 187 -1.35242 +165 LEU 185 ALA 188 -0.54000 +166 GLU 186 ALA 188 -1.05451 +167 GLU 186 LEU 189 -0.34791 +168 THR 187 LEU 189 -1.06560 +169 ALA 188 LYS 190 -0.68848 +170 ASP 193 ALA 195 -1.08452 +171 ASP 193 ALA 196 -0.43076 +172 LYS 194 ALA 196 -1.17975 +173 LYS 194 ILE 197 -0.58293 +174 ALA 195 ILE 197 -1.35932 +175 ALA 195 GLU 198 -0.75295 +176 ALA 196 GLU 198 -1.29400 +177 ALA 196 ALA 199 -0.37832 +178 ILE 197 ALA 199 -0.77602 +179 ILE 197 LYS 200 -0.39961 +180 GLU 198 LYS 200 -1.13479 +181 GLU 198 MET 201 -0.39900 +182 ALA 199 MET 201 -0.91633 +183 ALA 199 GLN 202 -0.45350 +184 LYS 200 GLN 202 -1.81260 +185 LYS 200 GLU 203 -0.57167 +186 MET 201 GLU 203 -1.11770 +187 MET 201 LEU 204 -0.51650 +188 GLN 202 LEU 204 -1.46768 +189 GLN 202 ALA 205 -0.69476 +190 GLU 203 ALA 205 -1.28912 +191 GLU 203 GLN 206 -0.38030 +192 LEU 204 GLN 206 -0.89093 +193 LEU 204 VAL 207 -0.37839 +194 ALA 205 VAL 207 -0.70556 +195 SER 208 LYS 210 -0.91365 +196 SER 208 LEU 211 -0.36926 +197 GLN 209 LEU 211 -0.83311 +198 GLN 209 MET 212 -0.35118 +199 LYS 210 MET 212 -1.20110 +200 LYS 210 GLU 213 -0.46020 +201 LEU 211 GLU 213 -1.16167 +202 LEU 211 ILE 214 -0.60138 +203 MET 212 ILE 214 -1.17221 +204 MET 212 ALA 215 -0.55242 +205 GLU 213 ALA 215 -0.99295 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 48 53 73 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.351889285125245 1 + roznica 0.352170105168661 1 + roznica 0.352471995621605 1 + roznica 0.352795257049622 1 + roznica 0.353140116463677 1 + roznica 0.353506725141099 1 + roznica 0.353895157334442 1 + roznica 0.354305409877481 1 + roznica 0.354737402653534 1 + roznica 0.355190979858147 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 ILE 114 SER 117 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 ASN 121 ILE 125 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 LEU 182 ALA 184 +328 LEU 182 LEU 185 +329 THR 183 LEU 185 +330 THR 183 GLU 186 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 GLU 198 LYS 200 +357 GLU 198 MET 201 +358 ALA 199 MET 201 +359 ALA 199 GLN 202 +360 LYS 200 GLN 202 +361 LYS 200 GLU 203 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -209.708746268493 + VDW energy between peptide-group centers: -395.227282345845 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60694 + 2 VAL 7 ASN 28 -0.64967 + 3 VAL 7 THR 29 -0.62010 + 4 THR 8 LYS 27 -0.31053 + 5 PRO 9 LYS 27 -0.39897 + 6 LEU 10 ALA 26 -0.44190 + 7 LEU 10 GLN 55 -0.50201 + 8 LEU 10 GLY 56 -0.30714 + 9 SER 11 ILE 25 -0.73656 + 10 SER 11 GLN 55 -0.92932 + 11 LEU 12 THR 23 -0.48007 + 12 LEU 12 LEU 24 -0.37715 + 13 LEU 12 LEU 54 -0.66003 + 14 GLY 13 THR 22 -0.35956 + 15 GLY 13 VAL 53 -0.54725 + 16 ILE 14 MET 21 -0.38964 + 17 GLU 15 GLY 19 -0.48653 + 18 GLU 15 VAL 20 -0.87163 + 19 THR 16 GLY 18 -1.33634 + 20 THR 16 LEU 221 -0.31464 + 21 GLY 19 ARG 60 -0.66844 + 22 VAL 20 LYS 59 -0.42659 + 23 VAL 20 ARG 60 -0.62237 + 24 ALA 26 ASN 28 -0.51368 + 25 PRO 32 ILE 91 -0.36708 + 26 THR 33 ASP 90 -0.47796 + 27 LYS 34 THR 88 -0.33786 + 28 LYS 34 PHE 89 -0.47148 + 29 HIS 35 THR 88 -0.47354 + 30 SER 36 VAL 87 -0.42470 + 31 PHE 39 ARG 219 -0.89701 + 32 THR 41 ARG 80 -0.31905 + 33 GLU 43 ASN 45 -0.69366 + 34 GLU 43 PRO 79 -0.52680 + 35 SER 47 ASP 73 -0.32532 + 36 SER 47 GLY 74 -0.34436 + 37 ALA 48 LEU 72 -0.40963 + 38 VAL 49 THR 223 -0.77919 + 39 SER 50 PHE 70 -0.71323 + 40 ILE 51 GLN 69 -0.88611 + 41 HIS 52 GLY 68 -0.64274 + 42 VAL 53 SER 66 -0.94665 + 43 LEU 54 ASN 64 -0.35380 + 44 LEU 54 LYS 65 -0.59044 + 45 GLN 55 ASN 64 -0.30611 + 46 ARG 60 ALA 62 -0.96228 + 47 ALA 61 ASP 63 -0.86879 + 48 ILE 85 ALA 101 -0.54585 + 49 ILE 85 LYS 102 -0.31256 + 50 PHE 89 HIS 98 -0.42831 + 51 ASP 90 LEU 97 -0.69137 + 52 ILE 91 GLY 95 -0.47786 + 53 ILE 91 ILE 96 -0.42901 + 54 ASP 92 ASP 94 -0.94890 + 55 ILE 96 ILE 114 -0.36358 + 56 LEU 97 THR 113 -0.50772 + 57 HIS 98 ILE 112 -0.55495 + 58 VAL 99 LYS 111 -0.48585 + 59 SER 100 GLU 109 -0.40997 + 60 SER 100 GLN 110 -0.50164 + 61 ALA 101 LYS 108 -0.36192 + 62 LYS 102 GLY 107 -0.59617 + 63 ASP 103 ASN 105 -0.67728 + 64 LYS 115 SER 117 -0.86049 + 65 LEU 120 GLU 124 -0.38460 + 66 ASN 121 ASP 123 -0.99283 + 67 ASN 121 GLU 124 -0.48535 + 68 GLU 122 GLU 124 -1.17351 + 69 GLU 122 ILE 125 -0.48582 + 70 ASP 123 ILE 125 -1.17600 + 71 ASP 123 GLN 126 -0.50990 + 72 GLU 124 GLN 126 -1.70100 + 73 GLU 124 LYS 127 -0.67262 + 74 ILE 125 LYS 127 -1.36661 + 75 ILE 125 MET 128 -0.39697 + 76 GLN 126 MET 128 -1.07386 + 77 GLN 126 VAL 129 -0.59199 + 78 LYS 127 VAL 129 -1.54774 + 79 LYS 127 ARG 130 -0.53138 + 80 MET 128 ARG 130 -0.82324 + 81 MET 128 ASP 131 -0.43077 + 82 VAL 129 ASP 131 -1.00913 + 83 ARG 130 ALA 132 -0.60648 + 84 ARG 130 GLU 133 -0.32772 + 85 ASP 131 GLU 133 -1.52764 + 86 ASP 131 ALA 134 -0.46366 + 87 ALA 132 ALA 134 -0.92902 + 88 ALA 132 ASN 135 -0.49722 + 89 GLU 133 ASN 135 -1.09780 + 90 ASN 135 GLU 137 -1.34427 + 91 ASN 135 ALA 138 -0.52744 + 92 ALA 136 ALA 138 -1.10541 + 93 ALA 136 ASP 139 -0.53181 + 94 GLU 137 ASP 139 -1.56838 + 95 GLU 137 ARG 140 -0.58834 + 96 ALA 138 ARG 140 -1.35598 + 97 ALA 138 LYS 141 -0.59676 + 98 ASP 139 LYS 141 -1.15448 + 99 ASP 139 PHE 142 -0.43254 +100 ARG 140 PHE 142 -0.77907 +101 ARG 140 GLU 143 -0.48351 +102 LYS 141 GLU 143 -1.53337 +103 LYS 141 GLU 144 -0.39802 +104 PHE 142 GLU 144 -0.78839 +105 PHE 142 LEU 145 -0.37235 +106 GLU 143 LEU 145 -1.27185 +107 GLU 143 VAL 146 -0.38784 +108 GLU 144 VAL 146 -0.80191 +109 GLU 144 GLN 147 -0.36832 +110 LEU 145 GLN 147 -1.09699 +111 LEU 145 THR 148 -0.42039 +112 VAL 146 THR 148 -0.75145 +113 VAL 146 ARG 149 -0.47374 +114 GLN 147 ARG 149 -1.26955 +115 GLN 147 ASN 150 -0.47085 +116 THR 148 ASN 150 -0.89479 +117 THR 148 GLN 151 -0.33288 +118 ARG 149 GLN 151 -1.28405 +119 ARG 149 GLY 152 -0.47508 +120 ASN 150 GLY 152 -1.12739 +121 ASN 150 ASP 153 -0.37178 +122 GLN 151 ASP 153 -1.18390 +123 GLN 151 HIS 154 -0.56981 +124 GLY 152 HIS 154 -1.81896 +125 GLY 152 LEU 155 -0.74861 +126 ASP 153 LEU 155 -1.22840 +127 ASP 153 LEU 156 -0.53102 +128 HIS 154 LEU 156 -1.06834 +129 HIS 154 HIS 157 -0.53954 +130 LEU 155 HIS 157 -0.97234 +131 LEU 155 SER 158 -0.51161 +132 LEU 156 SER 158 -0.97297 +133 LEU 156 THR 159 -0.50562 +134 HIS 157 THR 159 -1.00108 +135 SER 158 ARG 160 -0.59710 +136 SER 158 LYS 161 -0.39536 +137 THR 159 LYS 161 -1.27993 +138 ARG 160 GLN 162 -0.51811 +139 LYS 161 VAL 163 -1.17242 +140 LYS 161 GLU 164 -0.39479 +141 GLN 162 GLU 164 -0.97931 +142 GLN 162 GLU 165 -0.36553 +143 VAL 163 GLU 165 -1.25957 +144 VAL 163 ALA 166 -0.47441 +145 GLU 164 ALA 166 -1.13823 +146 ALA 166 ASP 168 -1.02161 +147 ALA 166 LYS 169 -0.46146 +148 GLY 167 LYS 169 -0.69398 +149 PRO 171 ASP 173 -1.17176 +150 PRO 171 ASP 174 -0.61726 +151 ALA 172 ASP 174 -1.37120 +152 ALA 172 LYS 175 -0.47177 +153 ASP 173 LYS 175 -0.88113 +154 ASP 174 THR 176 -0.79381 +155 LYS 175 ALA 177 -0.80900 +156 LYS 175 ILE 178 -0.40124 +157 THR 176 ILE 178 -1.01575 +158 THR 176 GLU 179 -0.39197 +159 ALA 177 GLU 179 -0.99564 +160 ALA 177 SER 180 -0.53554 +161 ILE 178 SER 180 -1.35497 +162 ILE 178 ALA 181 -0.61867 +163 GLU 179 ALA 181 -1.07690 +164 GLU 179 LEU 182 -0.40912 +165 SER 180 LEU 182 -1.00042 +166 SER 180 THR 183 -0.40930 +167 ALA 181 THR 183 -1.06561 +168 ALA 181 ALA 184 -0.46699 +169 LEU 182 ALA 184 -1.14082 +170 LEU 182 LEU 185 -0.49994 +171 THR 183 LEU 185 -1.16059 +172 THR 183 GLU 186 -0.43042 +173 ALA 184 GLU 186 -1.06753 +174 ALA 184 THR 187 -0.55757 +175 LEU 185 THR 187 -1.34161 +176 LEU 185 ALA 188 -0.54021 +177 GLU 186 ALA 188 -1.05795 +178 GLU 186 LEU 189 -0.34969 +179 THR 187 LEU 189 -1.06843 +180 ALA 188 LYS 190 -0.69437 +181 ASP 193 ALA 195 -1.08740 +182 ASP 193 ALA 196 -0.43008 +183 LYS 194 ALA 196 -1.17057 +184 LYS 194 ILE 197 -0.58254 +185 ALA 195 ILE 197 -1.35807 +186 ALA 195 GLU 198 -0.75293 +187 ALA 196 GLU 198 -1.30000 +188 ALA 196 ALA 199 -0.37779 +189 ILE 197 ALA 199 -0.76979 +190 ILE 197 LYS 200 -0.39914 +191 GLU 198 LYS 200 -1.13564 +192 GLU 198 MET 201 -0.39597 +193 ALA 199 MET 201 -0.90222 +194 ALA 199 GLN 202 -0.45322 +195 LYS 200 GLN 202 -1.81758 +196 LYS 200 GLU 203 -0.57168 +197 MET 201 GLU 203 -1.11333 +198 MET 201 LEU 204 -0.51561 +199 GLN 202 LEU 204 -1.45693 +200 GLN 202 ALA 205 -0.69608 +201 GLU 203 ALA 205 -1.30466 +202 GLU 203 GLN 206 -0.38067 +203 LEU 204 GLN 206 -0.88684 +204 LEU 204 VAL 207 -0.37734 +205 ALA 205 VAL 207 -0.69924 +206 SER 208 LYS 210 -0.91675 +207 SER 208 LEU 211 -0.36806 +208 GLN 209 LEU 211 -0.83098 +209 GLN 209 MET 212 -0.35091 +210 LYS 210 MET 212 -1.21231 +211 LYS 210 GLU 213 -0.46147 +212 LEU 211 GLU 213 -1.16896 +213 LEU 211 ILE 214 -0.60917 +214 MET 212 ILE 214 -1.18850 +215 MET 212 ALA 215 -0.55594 +216 GLU 213 ALA 215 -0.98890 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60694 + 2 VAL 7 ASN 28 -0.64967 + 3 PRO 9 LYS 27 -0.39897 + 4 LEU 10 ALA 26 -0.44190 + 5 LEU 10 GLY 56 -0.30714 + 6 SER 11 ILE 25 -0.73656 + 7 SER 11 GLN 55 -0.92932 + 8 LEU 12 THR 23 -0.48007 + 9 LEU 12 LEU 54 -0.66003 + 10 GLY 13 THR 22 -0.35956 + 11 GLY 13 VAL 53 -0.54725 + 12 ILE 14 MET 21 -0.38964 + 13 GLU 15 VAL 20 -0.87163 + 14 THR 16 GLY 18 -1.33634 + 15 THR 16 LEU 221 -0.31464 + 16 GLY 19 ARG 60 -0.66844 + 17 VAL 20 LYS 59 -0.42659 + 18 ALA 26 ASN 28 -0.51368 + 19 PRO 32 ILE 91 -0.36708 + 20 THR 33 ASP 90 -0.47796 + 21 LYS 34 PHE 89 -0.47148 + 22 HIS 35 THR 88 -0.47354 + 23 SER 36 VAL 87 -0.42470 + 24 PHE 39 ARG 219 -0.89701 + 25 THR 41 ARG 80 -0.31905 + 26 GLU 43 ASN 45 -0.69366 + 27 GLU 43 PRO 79 -0.52680 + 28 SER 47 GLY 74 -0.34436 + 29 ALA 48 LEU 72 -0.40963 + 30 VAL 49 THR 223 -0.77919 + 31 SER 50 PHE 70 -0.71323 + 32 ILE 51 GLN 69 -0.88611 + 33 HIS 52 GLY 68 -0.64274 + 34 VAL 53 SER 66 -0.94665 + 35 LEU 54 LYS 65 -0.59044 + 36 GLN 55 ASN 64 -0.30611 + 37 ARG 60 ALA 62 -0.96228 + 38 ALA 61 ASP 63 -0.86879 + 39 ILE 85 ALA 101 -0.54585 + 40 PHE 89 HIS 98 -0.42831 + 41 ASP 90 LEU 97 -0.69137 + 42 ILE 91 GLY 95 -0.47786 + 43 ASP 92 ASP 94 -0.94890 + 44 ILE 96 ILE 114 -0.36358 + 45 LEU 97 THR 113 -0.50772 + 46 HIS 98 ILE 112 -0.55495 + 47 VAL 99 LYS 111 -0.48585 + 48 SER 100 GLN 110 -0.50164 + 49 ALA 101 LYS 108 -0.36192 + 50 LYS 102 GLY 107 -0.59617 + 51 ASP 103 ASN 105 -0.67728 + 52 LYS 115 SER 117 -0.86049 + 53 LEU 120 GLU 124 -0.38460 + 54 ASN 121 ASP 123 -0.99283 + 55 ASN 121 GLU 124 -0.48535 + 56 GLU 122 GLU 124 -1.17351 + 57 GLU 122 ILE 125 -0.48582 + 58 ASP 123 ILE 125 -1.17600 + 59 ASP 123 GLN 126 -0.50990 + 60 GLU 124 GLN 126 -1.70100 + 61 GLU 124 LYS 127 -0.67262 + 62 ILE 125 LYS 127 -1.36661 + 63 ILE 125 MET 128 -0.39697 + 64 GLN 126 MET 128 -1.07386 + 65 GLN 126 VAL 129 -0.59199 + 66 LYS 127 VAL 129 -1.54774 + 67 LYS 127 ARG 130 -0.53138 + 68 MET 128 ARG 130 -0.82324 + 69 MET 128 ASP 131 -0.43077 + 70 VAL 129 ASP 131 -1.00913 + 71 ARG 130 ALA 132 -0.60648 + 72 ARG 130 GLU 133 -0.32772 + 73 ASP 131 GLU 133 -1.52764 + 74 ASP 131 ALA 134 -0.46366 + 75 ALA 132 ALA 134 -0.92902 + 76 ALA 132 ASN 135 -0.49722 + 77 GLU 133 ASN 135 -1.09780 + 78 ASN 135 GLU 137 -1.34427 + 79 ASN 135 ALA 138 -0.52744 + 80 ALA 136 ALA 138 -1.10541 + 81 ALA 136 ASP 139 -0.53181 + 82 GLU 137 ASP 139 -1.56838 + 83 GLU 137 ARG 140 -0.58834 + 84 ALA 138 ARG 140 -1.35598 + 85 ALA 138 LYS 141 -0.59676 + 86 ASP 139 LYS 141 -1.15448 + 87 ASP 139 PHE 142 -0.43254 + 88 ARG 140 PHE 142 -0.77907 + 89 ARG 140 GLU 143 -0.48351 + 90 LYS 141 GLU 143 -1.53337 + 91 LYS 141 GLU 144 -0.39802 + 92 PHE 142 GLU 144 -0.78839 + 93 PHE 142 LEU 145 -0.37235 + 94 GLU 143 LEU 145 -1.27185 + 95 GLU 143 VAL 146 -0.38784 + 96 GLU 144 VAL 146 -0.80191 + 97 GLU 144 GLN 147 -0.36832 + 98 LEU 145 GLN 147 -1.09699 + 99 LEU 145 THR 148 -0.42039 +100 VAL 146 THR 148 -0.75145 +101 VAL 146 ARG 149 -0.47374 +102 GLN 147 ARG 149 -1.26955 +103 GLN 147 ASN 150 -0.47085 +104 THR 148 ASN 150 -0.89479 +105 THR 148 GLN 151 -0.33288 +106 ARG 149 GLN 151 -1.28405 +107 ARG 149 GLY 152 -0.47508 +108 ASN 150 GLY 152 -1.12739 +109 ASN 150 ASP 153 -0.37178 +110 GLN 151 ASP 153 -1.18390 +111 GLN 151 HIS 154 -0.56981 +112 GLY 152 HIS 154 -1.81896 +113 GLY 152 LEU 155 -0.74861 +114 ASP 153 LEU 155 -1.22840 +115 ASP 153 LEU 156 -0.53102 +116 HIS 154 LEU 156 -1.06834 +117 HIS 154 HIS 157 -0.53954 +118 LEU 155 HIS 157 -0.97234 +119 LEU 155 SER 158 -0.51161 +120 LEU 156 SER 158 -0.97297 +121 LEU 156 THR 159 -0.50562 +122 HIS 157 THR 159 -1.00108 +123 SER 158 ARG 160 -0.59710 +124 SER 158 LYS 161 -0.39536 +125 THR 159 LYS 161 -1.27993 +126 ARG 160 GLN 162 -0.51811 +127 LYS 161 VAL 163 -1.17242 +128 LYS 161 GLU 164 -0.39479 +129 GLN 162 GLU 164 -0.97931 +130 GLN 162 GLU 165 -0.36553 +131 VAL 163 GLU 165 -1.25957 +132 VAL 163 ALA 166 -0.47441 +133 GLU 164 ALA 166 -1.13823 +134 ALA 166 ASP 168 -1.02161 +135 ALA 166 LYS 169 -0.46146 +136 GLY 167 LYS 169 -0.69398 +137 PRO 171 ASP 173 -1.17176 +138 PRO 171 ASP 174 -0.61726 +139 ALA 172 ASP 174 -1.37120 +140 ALA 172 LYS 175 -0.47177 +141 ASP 173 LYS 175 -0.88113 +142 ASP 174 THR 176 -0.79381 +143 LYS 175 ALA 177 -0.80900 +144 LYS 175 ILE 178 -0.40124 +145 THR 176 ILE 178 -1.01575 +146 THR 176 GLU 179 -0.39197 +147 ALA 177 GLU 179 -0.99564 +148 ALA 177 SER 180 -0.53554 +149 ILE 178 SER 180 -1.35497 +150 ILE 178 ALA 181 -0.61867 +151 GLU 179 ALA 181 -1.07690 +152 GLU 179 LEU 182 -0.40912 +153 SER 180 LEU 182 -1.00042 +154 SER 180 THR 183 -0.40930 +155 ALA 181 THR 183 -1.06561 +156 ALA 181 ALA 184 -0.46699 +157 LEU 182 ALA 184 -1.14082 +158 LEU 182 LEU 185 -0.49994 +159 THR 183 LEU 185 -1.16059 +160 THR 183 GLU 186 -0.43042 +161 ALA 184 GLU 186 -1.06753 +162 ALA 184 THR 187 -0.55757 +163 LEU 185 THR 187 -1.34161 +164 LEU 185 ALA 188 -0.54021 +165 GLU 186 ALA 188 -1.05795 +166 GLU 186 LEU 189 -0.34969 +167 THR 187 LEU 189 -1.06843 +168 ALA 188 LYS 190 -0.69437 +169 ASP 193 ALA 195 -1.08740 +170 ASP 193 ALA 196 -0.43008 +171 LYS 194 ALA 196 -1.17057 +172 LYS 194 ILE 197 -0.58254 +173 ALA 195 ILE 197 -1.35807 +174 ALA 195 GLU 198 -0.75293 +175 ALA 196 GLU 198 -1.30000 +176 ALA 196 ALA 199 -0.37779 +177 ILE 197 ALA 199 -0.76979 +178 ILE 197 LYS 200 -0.39914 +179 GLU 198 LYS 200 -1.13564 +180 GLU 198 MET 201 -0.39597 +181 ALA 199 MET 201 -0.90222 +182 ALA 199 GLN 202 -0.45322 +183 LYS 200 GLN 202 -1.81758 +184 LYS 200 GLU 203 -0.57168 +185 MET 201 GLU 203 -1.11333 +186 MET 201 LEU 204 -0.51561 +187 GLN 202 LEU 204 -1.45693 +188 GLN 202 ALA 205 -0.69608 +189 GLU 203 ALA 205 -1.30466 +190 GLU 203 GLN 206 -0.38067 +191 LEU 204 GLN 206 -0.88684 +192 LEU 204 VAL 207 -0.37734 +193 ALA 205 VAL 207 -0.69924 +194 SER 208 LYS 210 -0.91675 +195 SER 208 LEU 211 -0.36806 +196 GLN 209 LEU 211 -0.83098 +197 GLN 209 MET 212 -0.35091 +198 LYS 210 MET 212 -1.21231 +199 LYS 210 GLU 213 -0.46147 +200 LEU 211 GLU 213 -1.16896 +201 LEU 211 ILE 214 -0.60917 +202 MET 212 ILE 214 -1.18850 +203 MET 212 ALA 215 -0.55594 +204 GLU 213 ALA 215 -0.98890 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.355666052846762 1 + roznica 0.356162179472943 1 + roznica 0.356678991413167 1 + roznica 0.357216056640439 1 + roznica 0.357772883740128 1 + roznica 0.358348926609148 1 + roznica 0.358943589404221 1 + roznica 0.359556231704765 1 + roznica 0.360186173747579 1 + roznica 0.360832701698252 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 ASN 105 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 ILE 114 SER 117 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 ASN 121 ILE 125 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 LEU 182 ALA 184 +328 LEU 182 LEU 185 +329 THR 183 LEU 185 +330 THR 183 GLU 186 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 GLU 198 LYS 200 +357 GLU 198 MET 201 +358 ALA 199 MET 201 +359 ALA 199 GLN 202 +360 LYS 200 GLN 202 +361 LYS 200 GLU 203 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.134602477974 + VDW energy between peptide-group centers: -394.201599879546 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60927 + 2 VAL 7 ASN 28 -0.63938 + 3 VAL 7 THR 29 -0.61658 + 4 THR 8 LYS 27 -0.30836 + 5 PRO 9 LYS 27 -0.39514 + 6 LEU 10 ALA 26 -0.44571 + 7 LEU 10 GLN 55 -0.49943 + 8 LEU 10 GLY 56 -0.30528 + 9 SER 11 ILE 25 -0.74139 + 10 SER 11 GLN 55 -0.92501 + 11 LEU 12 THR 23 -0.48098 + 12 LEU 12 LEU 24 -0.37672 + 13 LEU 12 LEU 54 -0.66128 + 14 GLY 13 THR 22 -0.36410 + 15 GLY 13 VAL 53 -0.54349 + 16 ILE 14 MET 21 -0.39374 + 17 GLU 15 GLY 19 -0.48511 + 18 GLU 15 VAL 20 -0.85174 + 19 THR 16 GLY 18 -1.34706 + 20 THR 16 LEU 221 -0.31444 + 21 GLY 19 ARG 60 -0.67544 + 22 VAL 20 LYS 59 -0.43250 + 23 VAL 20 ARG 60 -0.62629 + 24 ALA 26 ASN 28 -0.52087 + 25 PRO 32 ILE 91 -0.36377 + 26 THR 33 ASP 90 -0.47608 + 27 LYS 34 THR 88 -0.33506 + 28 LYS 34 PHE 89 -0.46633 + 29 HIS 35 THR 88 -0.46866 + 30 SER 36 VAL 87 -0.42538 + 31 PHE 39 ARG 219 -0.89704 + 32 THR 41 ARG 80 -0.31929 + 33 GLU 43 ASN 45 -0.67180 + 34 GLU 43 PRO 79 -0.57723 + 35 SER 47 ASP 73 -0.32238 + 36 SER 47 GLY 74 -0.35195 + 37 ALA 48 LEU 72 -0.41155 + 38 VAL 49 THR 223 -0.78349 + 39 SER 50 PHE 70 -0.70322 + 40 ILE 51 GLN 69 -0.87667 + 41 HIS 52 GLY 68 -0.64570 + 42 VAL 53 SER 66 -0.94550 + 43 LEU 54 ASN 64 -0.35032 + 44 LEU 54 LYS 65 -0.58998 + 45 GLN 55 ASN 64 -0.30809 + 46 ARG 60 ALA 62 -0.95855 + 47 ALA 61 ASP 63 -0.86512 + 48 ILE 85 ALA 101 -0.53631 + 49 ILE 85 LYS 102 -0.31862 + 50 PHE 89 HIS 98 -0.43316 + 51 ASP 90 LEU 97 -0.69309 + 52 ILE 91 GLY 95 -0.47831 + 53 ILE 91 ILE 96 -0.42937 + 54 ASP 92 ASP 94 -0.94783 + 55 ILE 96 ILE 114 -0.36305 + 56 LEU 97 THR 113 -0.50529 + 57 HIS 98 ILE 112 -0.55690 + 58 VAL 99 LYS 111 -0.48587 + 59 SER 100 GLU 109 -0.41154 + 60 SER 100 GLN 110 -0.50518 + 61 ALA 101 LYS 108 -0.35759 + 62 LYS 102 GLY 107 -0.58852 + 63 ASP 103 ASN 105 -0.67735 + 64 LYS 115 SER 117 -0.85982 + 65 LEU 120 GLU 124 -0.39490 + 66 ASN 121 ASP 123 -1.02100 + 67 ASN 121 GLU 124 -0.52084 + 68 GLU 122 GLU 124 -1.27546 + 69 GLU 122 ILE 125 -0.49701 + 70 ASP 123 ILE 125 -1.12610 + 71 ASP 123 GLN 126 -0.49348 + 72 GLU 124 GLN 126 -1.65449 + 73 GLU 124 LYS 127 -0.66774 + 74 ILE 125 LYS 127 -1.42777 + 75 ILE 125 MET 128 -0.40406 + 76 GLN 126 MET 128 -1.12967 + 77 GLN 126 VAL 129 -0.61125 + 78 LYS 127 VAL 129 -1.57224 + 79 LYS 127 ARG 130 -0.52465 + 80 MET 128 ARG 130 -0.80566 + 81 MET 128 ASP 131 -0.42512 + 82 VAL 129 ASP 131 -1.03117 + 83 ARG 130 ALA 132 -0.58221 + 84 ARG 130 GLU 133 -0.31406 + 85 ASP 131 GLU 133 -1.51555 + 86 ASP 131 ALA 134 -0.45899 + 87 ALA 132 ALA 134 -0.92272 + 88 ALA 132 ASN 135 -0.52096 + 89 GLU 133 ASN 135 -1.19701 + 90 ASN 135 GLU 137 -1.31482 + 91 ASN 135 ALA 138 -0.51851 + 92 ALA 136 ALA 138 -1.11288 + 93 ALA 136 ASP 139 -0.54019 + 94 GLU 137 ASP 139 -1.64852 + 95 GLU 137 ARG 140 -0.60937 + 96 ALA 138 ARG 140 -1.33606 + 97 ALA 138 LYS 141 -0.59925 + 98 ASP 139 LYS 141 -1.15557 + 99 ASP 139 PHE 142 -0.41315 +100 ARG 140 PHE 142 -0.74362 +101 ARG 140 GLU 143 -0.47487 +102 LYS 141 GLU 143 -1.53471 +103 LYS 141 GLU 144 -0.39937 +104 PHE 142 GLU 144 -0.80437 +105 PHE 142 LEU 145 -0.38014 +106 GLU 143 LEU 145 -1.33073 +107 GLU 143 VAL 146 -0.39582 +108 GLU 144 VAL 146 -0.78622 +109 GLU 144 GLN 147 -0.36982 +110 LEU 145 GLN 147 -1.11667 +111 LEU 145 THR 148 -0.41197 +112 VAL 146 THR 148 -0.73071 +113 VAL 146 ARG 149 -0.46399 +114 GLN 147 ARG 149 -1.26678 +115 GLN 147 ASN 150 -0.46784 +116 THR 148 ASN 150 -0.89573 +117 THR 148 GLN 151 -0.33230 +118 ARG 149 GLN 151 -1.33651 +119 ARG 149 GLY 152 -0.48784 +120 ASN 150 GLY 152 -1.13198 +121 ASN 150 ASP 153 -0.36942 +122 GLN 151 ASP 153 -1.16681 +123 GLN 151 HIS 154 -0.56790 +124 GLY 152 HIS 154 -1.81259 +125 GLY 152 LEU 155 -0.75166 +126 ASP 153 LEU 155 -1.24060 +127 ASP 153 LEU 156 -0.53220 +128 HIS 154 LEU 156 -1.05934 +129 HIS 154 HIS 157 -0.53576 +130 LEU 155 HIS 157 -0.96603 +131 LEU 155 SER 158 -0.51015 +132 LEU 156 SER 158 -0.98090 +133 LEU 156 THR 159 -0.51952 +134 HIS 157 THR 159 -1.01379 +135 SER 158 ARG 160 -0.56259 +136 SER 158 LYS 161 -0.37923 +137 THR 159 LYS 161 -1.27486 +138 THR 159 GLN 162 -0.30069 +139 ARG 160 GLN 162 -0.52390 +140 LYS 161 VAL 163 -1.20939 +141 LYS 161 GLU 164 -0.39761 +142 GLN 162 GLU 164 -0.95573 +143 GLN 162 GLU 165 -0.35527 +144 VAL 163 GLU 165 -1.24017 +145 VAL 163 ALA 166 -0.47577 +146 GLU 164 ALA 166 -1.20333 +147 ALA 166 ASP 168 -1.02350 +148 ALA 166 LYS 169 -0.46233 +149 GLY 167 LYS 169 -0.69729 +150 PRO 171 ASP 173 -1.18900 +151 PRO 171 ASP 174 -0.61919 +152 ALA 172 ASP 174 -1.35425 +153 ALA 172 LYS 175 -0.46488 +154 ASP 173 LYS 175 -0.87197 +155 ASP 174 THR 176 -0.80103 +156 LYS 175 ALA 177 -0.80636 +157 LYS 175 ILE 178 -0.40163 +158 THR 176 ILE 178 -1.01040 +159 THR 176 GLU 179 -0.39488 +160 ALA 177 GLU 179 -0.99739 +161 ALA 177 SER 180 -0.53677 +162 ILE 178 SER 180 -1.35680 +163 ILE 178 ALA 181 -0.61935 +164 GLU 179 ALA 181 -1.06656 +165 GLU 179 LEU 182 -0.40538 +166 SER 180 LEU 182 -1.00051 +167 SER 180 THR 183 -0.40771 +168 ALA 181 THR 183 -1.06858 +169 ALA 181 ALA 184 -0.46947 +170 LEU 182 ALA 184 -1.14200 +171 LEU 182 LEU 185 -0.50207 +172 THR 183 LEU 185 -1.17139 +173 THR 183 GLU 186 -0.43402 +174 ALA 184 GLU 186 -1.06735 +175 ALA 184 THR 187 -0.55446 +176 LEU 185 THR 187 -1.32757 +177 LEU 185 ALA 188 -0.53950 +178 GLU 186 ALA 188 -1.06058 +179 GLU 186 LEU 189 -0.35107 +180 THR 187 LEU 189 -1.07286 +181 ALA 188 LYS 190 -0.70103 +182 ASP 193 ALA 195 -1.09015 +183 ASP 193 ALA 196 -0.42835 +184 LYS 194 ALA 196 -1.15529 +185 LYS 194 ILE 197 -0.58176 +186 ALA 195 ILE 197 -1.35827 +187 ALA 195 GLU 198 -0.75629 +188 ALA 196 GLU 198 -1.30816 +189 ALA 196 ALA 199 -0.37818 +190 ILE 197 ALA 199 -0.76304 +191 ILE 197 LYS 200 -0.39693 +192 GLU 198 LYS 200 -1.12482 +193 GLU 198 MET 201 -0.39139 +194 ALA 199 MET 201 -0.89292 +195 ALA 199 GLN 202 -0.45272 +196 LYS 200 GLN 202 -1.82144 +197 LYS 200 GLU 203 -0.57402 +198 MET 201 GLU 203 -1.11481 +199 MET 201 LEU 204 -0.51504 +200 GLN 202 LEU 204 -1.44748 +201 GLN 202 ALA 205 -0.69733 +202 GLU 203 ALA 205 -1.31835 +203 GLU 203 GLN 206 -0.38109 +204 LEU 204 GLN 206 -0.88679 +205 LEU 204 VAL 207 -0.37639 +206 ALA 205 VAL 207 -0.69267 +207 SER 208 LYS 210 -0.92203 +208 SER 208 LEU 211 -0.36747 +209 GLN 209 LEU 211 -0.82851 +210 GLN 209 MET 212 -0.35001 +211 LYS 210 MET 212 -1.21958 +212 LYS 210 GLU 213 -0.46319 +213 LEU 211 GLU 213 -1.18049 +214 LEU 211 ILE 214 -0.61930 +215 MET 212 ILE 214 -1.20811 +216 MET 212 ALA 215 -0.55941 +217 GLU 213 ALA 215 -0.98131 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60927 + 2 VAL 7 ASN 28 -0.63938 + 3 PRO 9 LYS 27 -0.39514 + 4 LEU 10 ALA 26 -0.44571 + 5 LEU 10 GLY 56 -0.30528 + 6 SER 11 ILE 25 -0.74139 + 7 SER 11 GLN 55 -0.92501 + 8 LEU 12 THR 23 -0.48098 + 9 LEU 12 LEU 54 -0.66128 + 10 GLY 13 THR 22 -0.36410 + 11 GLY 13 VAL 53 -0.54349 + 12 ILE 14 MET 21 -0.39374 + 13 GLU 15 VAL 20 -0.85174 + 14 THR 16 GLY 18 -1.34706 + 15 THR 16 LEU 221 -0.31444 + 16 GLY 19 ARG 60 -0.67544 + 17 VAL 20 LYS 59 -0.43250 + 18 ALA 26 ASN 28 -0.52087 + 19 PRO 32 ILE 91 -0.36377 + 20 THR 33 ASP 90 -0.47608 + 21 LYS 34 PHE 89 -0.46633 + 22 HIS 35 THR 88 -0.46866 + 23 SER 36 VAL 87 -0.42538 + 24 PHE 39 ARG 219 -0.89704 + 25 THR 41 ARG 80 -0.31929 + 26 GLU 43 ASN 45 -0.67180 + 27 GLU 43 PRO 79 -0.57723 + 28 SER 47 GLY 74 -0.35195 + 29 ALA 48 LEU 72 -0.41155 + 30 VAL 49 THR 223 -0.78349 + 31 SER 50 PHE 70 -0.70322 + 32 ILE 51 GLN 69 -0.87667 + 33 HIS 52 GLY 68 -0.64570 + 34 VAL 53 SER 66 -0.94550 + 35 LEU 54 LYS 65 -0.58998 + 36 GLN 55 ASN 64 -0.30809 + 37 ARG 60 ALA 62 -0.95855 + 38 ALA 61 ASP 63 -0.86512 + 39 ILE 85 ALA 101 -0.53631 + 40 PHE 89 HIS 98 -0.43316 + 41 ASP 90 LEU 97 -0.69309 + 42 ILE 91 GLY 95 -0.47831 + 43 ASP 92 ASP 94 -0.94783 + 44 ILE 96 ILE 114 -0.36305 + 45 LEU 97 THR 113 -0.50529 + 46 HIS 98 ILE 112 -0.55690 + 47 VAL 99 LYS 111 -0.48587 + 48 SER 100 GLN 110 -0.50518 + 49 ALA 101 LYS 108 -0.35759 + 50 LYS 102 GLY 107 -0.58852 + 51 ASP 103 ASN 105 -0.67735 + 52 LYS 115 SER 117 -0.85982 + 53 LEU 120 GLU 124 -0.39490 + 54 ASN 121 ASP 123 -1.02100 + 55 ASN 121 GLU 124 -0.52084 + 56 GLU 122 GLU 124 -1.27546 + 57 GLU 122 ILE 125 -0.49701 + 58 ASP 123 ILE 125 -1.12610 + 59 ASP 123 GLN 126 -0.49348 + 60 GLU 124 GLN 126 -1.65449 + 61 GLU 124 LYS 127 -0.66774 + 62 ILE 125 LYS 127 -1.42777 + 63 ILE 125 MET 128 -0.40406 + 64 GLN 126 MET 128 -1.12967 + 65 GLN 126 VAL 129 -0.61125 + 66 LYS 127 VAL 129 -1.57224 + 67 LYS 127 ARG 130 -0.52465 + 68 MET 128 ARG 130 -0.80566 + 69 MET 128 ASP 131 -0.42512 + 70 VAL 129 ASP 131 -1.03117 + 71 ARG 130 ALA 132 -0.58221 + 72 ARG 130 GLU 133 -0.31406 + 73 ASP 131 GLU 133 -1.51555 + 74 ASP 131 ALA 134 -0.45899 + 75 ALA 132 ALA 134 -0.92272 + 76 ALA 132 ASN 135 -0.52096 + 77 GLU 133 ASN 135 -1.19701 + 78 ASN 135 GLU 137 -1.31482 + 79 ASN 135 ALA 138 -0.51851 + 80 ALA 136 ALA 138 -1.11288 + 81 ALA 136 ASP 139 -0.54019 + 82 GLU 137 ASP 139 -1.64852 + 83 GLU 137 ARG 140 -0.60937 + 84 ALA 138 ARG 140 -1.33606 + 85 ALA 138 LYS 141 -0.59925 + 86 ASP 139 LYS 141 -1.15557 + 87 ASP 139 PHE 142 -0.41315 + 88 ARG 140 PHE 142 -0.74362 + 89 ARG 140 GLU 143 -0.47487 + 90 LYS 141 GLU 143 -1.53471 + 91 LYS 141 GLU 144 -0.39937 + 92 PHE 142 GLU 144 -0.80437 + 93 PHE 142 LEU 145 -0.38014 + 94 GLU 143 LEU 145 -1.33073 + 95 GLU 143 VAL 146 -0.39582 + 96 GLU 144 VAL 146 -0.78622 + 97 GLU 144 GLN 147 -0.36982 + 98 LEU 145 GLN 147 -1.11667 + 99 LEU 145 THR 148 -0.41197 +100 VAL 146 THR 148 -0.73071 +101 VAL 146 ARG 149 -0.46399 +102 GLN 147 ARG 149 -1.26678 +103 GLN 147 ASN 150 -0.46784 +104 THR 148 ASN 150 -0.89573 +105 THR 148 GLN 151 -0.33230 +106 ARG 149 GLN 151 -1.33651 +107 ARG 149 GLY 152 -0.48784 +108 ASN 150 GLY 152 -1.13198 +109 ASN 150 ASP 153 -0.36942 +110 GLN 151 ASP 153 -1.16681 +111 GLN 151 HIS 154 -0.56790 +112 GLY 152 HIS 154 -1.81259 +113 GLY 152 LEU 155 -0.75166 +114 ASP 153 LEU 155 -1.24060 +115 ASP 153 LEU 156 -0.53220 +116 HIS 154 LEU 156 -1.05934 +117 HIS 154 HIS 157 -0.53576 +118 LEU 155 HIS 157 -0.96603 +119 LEU 155 SER 158 -0.51015 +120 LEU 156 SER 158 -0.98090 +121 LEU 156 THR 159 -0.51952 +122 HIS 157 THR 159 -1.01379 +123 SER 158 ARG 160 -0.56259 +124 SER 158 LYS 161 -0.37923 +125 THR 159 LYS 161 -1.27486 +126 THR 159 GLN 162 -0.30069 +127 ARG 160 GLN 162 -0.52390 +128 LYS 161 VAL 163 -1.20939 +129 LYS 161 GLU 164 -0.39761 +130 GLN 162 GLU 164 -0.95573 +131 GLN 162 GLU 165 -0.35527 +132 VAL 163 GLU 165 -1.24017 +133 VAL 163 ALA 166 -0.47577 +134 GLU 164 ALA 166 -1.20333 +135 ALA 166 ASP 168 -1.02350 +136 ALA 166 LYS 169 -0.46233 +137 GLY 167 LYS 169 -0.69729 +138 PRO 171 ASP 173 -1.18900 +139 PRO 171 ASP 174 -0.61919 +140 ALA 172 ASP 174 -1.35425 +141 ALA 172 LYS 175 -0.46488 +142 ASP 173 LYS 175 -0.87197 +143 ASP 174 THR 176 -0.80103 +144 LYS 175 ALA 177 -0.80636 +145 LYS 175 ILE 178 -0.40163 +146 THR 176 ILE 178 -1.01040 +147 THR 176 GLU 179 -0.39488 +148 ALA 177 GLU 179 -0.99739 +149 ALA 177 SER 180 -0.53677 +150 ILE 178 SER 180 -1.35680 +151 ILE 178 ALA 181 -0.61935 +152 GLU 179 ALA 181 -1.06656 +153 GLU 179 LEU 182 -0.40538 +154 SER 180 LEU 182 -1.00051 +155 SER 180 THR 183 -0.40771 +156 ALA 181 THR 183 -1.06858 +157 ALA 181 ALA 184 -0.46947 +158 LEU 182 ALA 184 -1.14200 +159 LEU 182 LEU 185 -0.50207 +160 THR 183 LEU 185 -1.17139 +161 THR 183 GLU 186 -0.43402 +162 ALA 184 GLU 186 -1.06735 +163 ALA 184 THR 187 -0.55446 +164 LEU 185 THR 187 -1.32757 +165 LEU 185 ALA 188 -0.53950 +166 GLU 186 ALA 188 -1.06058 +167 GLU 186 LEU 189 -0.35107 +168 THR 187 LEU 189 -1.07286 +169 ALA 188 LYS 190 -0.70103 +170 ASP 193 ALA 195 -1.09015 +171 ASP 193 ALA 196 -0.42835 +172 LYS 194 ALA 196 -1.15529 +173 LYS 194 ILE 197 -0.58176 +174 ALA 195 ILE 197 -1.35827 +175 ALA 195 GLU 198 -0.75629 +176 ALA 196 GLU 198 -1.30816 +177 ALA 196 ALA 199 -0.37818 +178 ILE 197 ALA 199 -0.76304 +179 ILE 197 LYS 200 -0.39693 +180 GLU 198 LYS 200 -1.12482 +181 GLU 198 MET 201 -0.39139 +182 ALA 199 MET 201 -0.89292 +183 ALA 199 GLN 202 -0.45272 +184 LYS 200 GLN 202 -1.82144 +185 LYS 200 GLU 203 -0.57402 +186 MET 201 GLU 203 -1.11481 +187 MET 201 LEU 204 -0.51504 +188 GLN 202 LEU 204 -1.44748 +189 GLN 202 ALA 205 -0.69733 +190 GLU 203 ALA 205 -1.31835 +191 GLU 203 GLN 206 -0.38109 +192 LEU 204 GLN 206 -0.88679 +193 LEU 204 VAL 207 -0.37639 +194 ALA 205 VAL 207 -0.69267 +195 SER 208 LYS 210 -0.92203 +196 SER 208 LEU 211 -0.36747 +197 GLN 209 LEU 211 -0.82851 +198 GLN 209 MET 212 -0.35001 +199 LYS 210 MET 212 -1.21958 +200 LYS 210 GLU 213 -0.46319 +201 LEU 211 GLU 213 -1.18049 +202 LEU 211 ILE 214 -0.61930 +203 MET 212 ILE 214 -1.20811 +204 MET 212 ALA 215 -0.55941 +205 GLU 213 ALA 215 -0.98131 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.361495126270331 1 + roznica 0.362172627101028 1 + roznica 0.362864418461806 1 + roznica 0.363569700170094 1 + roznica 0.364287661782584 1 + roznica 0.365017486400818 1 + roznica 0.365758354029567 1 + roznica 0.366509444460384 1 + roznica 0.367269939658183 1 + roznica 0.368039025611109 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 ASN 105 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 ILE 114 SER 117 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ILE 197 ALA 199 +354 ILE 197 LYS 200 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 MET 201 GLU 203 +362 MET 201 LEU 204 +363 MET 201 ALA 205 +364 GLN 202 LEU 204 +365 GLN 202 ALA 205 +366 GLU 203 ALA 205 +367 GLU 203 GLN 206 +368 LEU 204 GLN 206 +369 LEU 204 VAL 207 +370 ALA 205 VAL 207 +371 ALA 205 SER 208 +372 GLN 206 SER 208 +373 VAL 207 GLN 209 +374 SER 208 LYS 210 +375 SER 208 LEU 211 +376 GLN 209 LEU 211 +377 GLN 209 MET 212 +378 LYS 210 MET 212 +379 LYS 210 GLU 213 +380 LYS 210 ILE 214 +381 LEU 211 GLU 213 +382 LEU 211 ILE 214 +383 LEU 211 ALA 215 +384 MET 212 ILE 214 +385 MET 212 ALA 215 +386 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.538161834506 + VDW energy between peptide-group centers: -392.837348899092 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60935 + 2 VAL 7 ASN 28 -0.62992 + 3 VAL 7 THR 29 -0.61179 + 4 THR 8 LYS 27 -0.30486 + 5 PRO 9 LYS 27 -0.39166 + 6 LEU 10 ALA 26 -0.44983 + 7 LEU 10 GLN 55 -0.49636 + 8 LEU 10 GLY 56 -0.30315 + 9 SER 11 ILE 25 -0.74390 + 10 SER 11 GLN 55 -0.92278 + 11 LEU 12 THR 23 -0.48140 + 12 LEU 12 LEU 24 -0.37594 + 13 LEU 12 LEU 54 -0.66124 + 14 GLY 13 THR 22 -0.37058 + 15 GLY 13 VAL 53 -0.54157 + 16 ILE 14 MET 21 -0.39885 + 17 GLU 15 GLY 19 -0.48427 + 18 GLU 15 VAL 20 -0.83144 + 19 THR 16 GLY 18 -1.35093 + 20 THR 16 LEU 221 -0.31531 + 21 GLY 19 ARG 60 -0.68024 + 22 VAL 20 LYS 59 -0.43873 + 23 VAL 20 ARG 60 -0.62886 + 24 ALA 26 ASN 28 -0.52691 + 25 PRO 32 ILE 91 -0.36010 + 26 THR 33 ASP 90 -0.47371 + 27 LYS 34 THR 88 -0.33163 + 28 LYS 34 PHE 89 -0.46081 + 29 HIS 35 THR 88 -0.46297 + 30 SER 36 VAL 87 -0.42670 + 31 PHE 39 ARG 219 -0.89684 + 32 THR 41 ARG 80 -0.31926 + 33 GLU 43 ASN 45 -0.65358 + 34 GLU 43 PRO 79 -0.63692 + 35 SER 47 ASP 73 -0.32032 + 36 SER 47 GLY 74 -0.35955 + 37 ALA 48 LEU 72 -0.41413 + 38 VAL 49 THR 223 -0.78856 + 39 SER 50 PHE 70 -0.69291 + 40 ILE 51 GLN 69 -0.86745 + 41 HIS 52 GLY 68 -0.64747 + 42 VAL 53 SER 66 -0.94241 + 43 LEU 54 ASN 64 -0.34703 + 44 LEU 54 LYS 65 -0.58835 + 45 GLN 55 ASN 64 -0.31018 + 46 ARG 60 ALA 62 -0.95441 + 47 ALA 61 ASP 63 -0.86005 + 48 ILE 85 ALA 101 -0.52775 + 49 ILE 85 LYS 102 -0.32294 + 50 PHE 89 HIS 98 -0.43679 + 51 ASP 90 LEU 97 -0.69496 + 52 ILE 91 GLY 95 -0.47998 + 53 ILE 91 ILE 96 -0.42961 + 54 ASP 92 ASP 94 -0.94789 + 55 ILE 96 ILE 114 -0.36142 + 56 LEU 97 THR 113 -0.50427 + 57 HIS 98 ILE 112 -0.55744 + 58 VAL 99 LYS 111 -0.48660 + 59 SER 100 GLU 109 -0.41439 + 60 SER 100 GLN 110 -0.50872 + 61 ALA 101 LYS 108 -0.35314 + 62 LYS 102 GLY 107 -0.58043 + 63 ASP 103 ASN 105 -0.68079 + 64 LYS 115 SER 117 -0.86327 + 65 LEU 120 GLU 124 -0.40733 + 66 ASN 121 ASP 123 -1.04787 + 67 ASN 121 GLU 124 -0.56280 + 68 GLU 122 GLU 124 -1.39484 + 69 GLU 122 ILE 125 -0.50903 + 70 ASP 123 ILE 125 -1.07522 + 71 ASP 123 GLN 126 -0.47444 + 72 GLU 124 GLN 126 -1.58401 + 73 GLU 124 LYS 127 -0.66395 + 74 ILE 125 LYS 127 -1.49874 + 75 ILE 125 MET 128 -0.41156 + 76 GLN 126 MET 128 -1.18975 + 77 GLN 126 VAL 129 -0.63142 + 78 LYS 127 VAL 129 -1.56281 + 79 LYS 127 ARG 130 -0.51371 + 80 MET 128 ARG 130 -0.78473 + 81 MET 128 ASP 131 -0.42037 + 82 VAL 129 ASP 131 -1.05383 + 83 ARG 130 ALA 132 -0.55557 + 84 ASP 131 GLU 133 -1.47312 + 85 ASP 131 ALA 134 -0.45065 + 86 ALA 132 ALA 134 -0.91015 + 87 ALA 132 ASN 135 -0.55223 + 88 GLU 133 ASN 135 -1.33246 + 89 ASN 135 GLU 137 -1.26383 + 90 ASN 135 ALA 138 -0.50559 + 91 ALA 136 ALA 138 -1.11531 + 92 ALA 136 ASP 139 -0.54919 + 93 GLU 137 ASP 139 -1.75140 + 94 GLU 137 ARG 140 -0.63469 + 95 ALA 138 ARG 140 -1.31334 + 96 ALA 138 LYS 141 -0.60306 + 97 ASP 139 LYS 141 -1.15782 + 98 ASP 139 PHE 142 -0.39318 + 99 ARG 140 PHE 142 -0.70836 +100 ARG 140 GLU 143 -0.46435 +101 LYS 141 GLU 143 -1.52650 +102 LYS 141 GLU 144 -0.40086 +103 PHE 142 GLU 144 -0.82101 +104 PHE 142 LEU 145 -0.38842 +105 GLU 143 LEU 145 -1.40716 +106 GLU 143 VAL 146 -0.40509 +107 GLU 144 VAL 146 -0.76890 +108 GLU 144 GLN 147 -0.37128 +109 LEU 145 GLN 147 -1.13747 +110 LEU 145 THR 148 -0.40230 +111 VAL 146 THR 148 -0.71236 +112 VAL 146 ARG 149 -0.45318 +113 GLN 147 ARG 149 -1.24923 +114 GLN 147 ASN 150 -0.46317 +115 THR 148 ASN 150 -0.89677 +116 THR 148 GLN 151 -0.33156 +117 ARG 149 GLN 151 -1.40087 +118 ARG 149 GLY 152 -0.50343 +119 ASN 150 GLY 152 -1.13610 +120 ASN 150 ASP 153 -0.36640 +121 GLN 151 ASP 153 -1.14771 +122 GLN 151 HIS 154 -0.56490 +123 GLY 152 HIS 154 -1.80986 +124 GLY 152 LEU 155 -0.75424 +125 ASP 153 LEU 155 -1.25159 +126 ASP 153 LEU 156 -0.53397 +127 HIS 154 LEU 156 -1.05153 +128 HIS 154 HIS 157 -0.53209 +129 LEU 155 HIS 157 -0.95866 +130 LEU 155 SER 158 -0.50808 +131 LEU 156 SER 158 -0.98762 +132 LEU 156 THR 159 -0.53390 +133 HIS 157 THR 159 -1.02236 +134 SER 158 ARG 160 -0.52949 +135 SER 158 LYS 161 -0.36155 +136 THR 159 LYS 161 -1.25740 +137 THR 159 GLN 162 -0.30146 +138 ARG 160 GLN 162 -0.52790 +139 LYS 161 VAL 163 -1.26400 +140 LYS 161 GLU 164 -0.40131 +141 GLN 162 GLU 164 -0.91818 +142 GLN 162 GLU 165 -0.34357 +143 VAL 163 GLU 165 -1.21233 +144 VAL 163 ALA 166 -0.47581 +145 GLU 164 ALA 166 -1.27230 +146 ALA 166 ASP 168 -1.02616 +147 ALA 166 LYS 169 -0.46475 +148 GLY 167 LYS 169 -0.70234 +149 PRO 171 ASP 173 -1.20728 +150 PRO 171 ASP 174 -0.62241 +151 ALA 172 ASP 174 -1.34024 +152 ALA 172 LYS 175 -0.45945 +153 ASP 173 LYS 175 -0.86412 +154 ASP 174 THR 176 -0.80523 +155 LYS 175 ALA 177 -0.80363 +156 LYS 175 ILE 178 -0.40185 +157 THR 176 ILE 178 -1.00840 +158 THR 176 GLU 179 -0.39825 +159 ALA 177 GLU 179 -0.99927 +160 ALA 177 SER 180 -0.53938 +161 ILE 178 SER 180 -1.36550 +162 ILE 178 ALA 181 -0.61959 +163 GLU 179 ALA 181 -1.05290 +164 GLU 179 LEU 182 -0.40193 +165 SER 180 LEU 182 -1.00263 +166 SER 180 THR 183 -0.40647 +167 ALA 181 THR 183 -1.07365 +168 ALA 181 ALA 184 -0.47181 +169 LEU 182 ALA 184 -1.14118 +170 LEU 182 LEU 185 -0.50384 +171 THR 183 LEU 185 -1.18277 +172 THR 183 GLU 186 -0.43823 +173 ALA 184 GLU 186 -1.07172 +174 ALA 184 THR 187 -0.55242 +175 LEU 185 THR 187 -1.31304 +176 LEU 185 ALA 188 -0.53836 +177 GLU 186 ALA 188 -1.06223 +178 GLU 186 LEU 189 -0.35187 +179 THR 187 LEU 189 -1.07791 +180 ALA 188 LYS 190 -0.70804 +181 ASP 193 ALA 195 -1.09262 +182 ASP 193 ALA 196 -0.42575 +183 LYS 194 ALA 196 -1.13560 +184 LYS 194 ILE 197 -0.58025 +185 ALA 195 ILE 197 -1.36026 +186 ALA 195 GLU 198 -0.76359 +187 ALA 196 GLU 198 -1.31868 +188 ALA 196 ALA 199 -0.37992 +189 ILE 197 ALA 199 -0.75834 +190 ILE 197 LYS 200 -0.39299 +191 GLU 198 LYS 200 -1.09970 +192 GLU 198 MET 201 -0.38536 +193 ALA 199 MET 201 -0.89057 +194 ALA 199 GLN 202 -0.45162 +195 LYS 200 GLN 202 -1.82784 +196 LYS 200 GLU 203 -0.57874 +197 MET 201 GLU 203 -1.12222 +198 MET 201 LEU 204 -0.51498 +199 GLN 202 LEU 204 -1.44164 +200 GLN 202 ALA 205 -0.69801 +201 GLU 203 ALA 205 -1.32714 +202 GLU 203 GLN 206 -0.38159 +203 LEU 204 GLN 206 -0.89061 +204 LEU 204 VAL 207 -0.37520 +205 ALA 205 VAL 207 -0.68652 +206 SER 208 LYS 210 -0.92884 +207 SER 208 LEU 211 -0.36755 +208 GLN 209 LEU 211 -0.82611 +209 GLN 209 MET 212 -0.34873 +210 LYS 210 MET 212 -1.22210 +211 LYS 210 GLU 213 -0.46519 +212 LEU 211 GLU 213 -1.19517 +213 LEU 211 ILE 214 -0.63092 +214 MET 212 ILE 214 -1.22811 +215 MET 212 ALA 215 -0.56279 +216 GLU 213 ALA 215 -0.97241 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60935 + 2 VAL 7 ASN 28 -0.62992 + 3 PRO 9 LYS 27 -0.39166 + 4 LEU 10 ALA 26 -0.44983 + 5 LEU 10 GLY 56 -0.30315 + 6 SER 11 ILE 25 -0.74390 + 7 SER 11 GLN 55 -0.92278 + 8 LEU 12 THR 23 -0.48140 + 9 LEU 12 LEU 54 -0.66124 + 10 GLY 13 THR 22 -0.37058 + 11 GLY 13 VAL 53 -0.54157 + 12 ILE 14 MET 21 -0.39885 + 13 GLU 15 VAL 20 -0.83144 + 14 THR 16 GLY 18 -1.35093 + 15 THR 16 LEU 221 -0.31531 + 16 GLY 19 ARG 60 -0.68024 + 17 VAL 20 LYS 59 -0.43873 + 18 ALA 26 ASN 28 -0.52691 + 19 PRO 32 ILE 91 -0.36010 + 20 THR 33 ASP 90 -0.47371 + 21 LYS 34 PHE 89 -0.46081 + 22 HIS 35 THR 88 -0.46297 + 23 SER 36 VAL 87 -0.42670 + 24 PHE 39 ARG 219 -0.89684 + 25 THR 41 ARG 80 -0.31926 + 26 GLU 43 ASN 45 -0.65358 + 27 GLU 43 PRO 79 -0.63692 + 28 SER 47 GLY 74 -0.35955 + 29 ALA 48 LEU 72 -0.41413 + 30 VAL 49 THR 223 -0.78856 + 31 SER 50 PHE 70 -0.69291 + 32 ILE 51 GLN 69 -0.86745 + 33 HIS 52 GLY 68 -0.64747 + 34 VAL 53 SER 66 -0.94241 + 35 LEU 54 LYS 65 -0.58835 + 36 GLN 55 ASN 64 -0.31018 + 37 ARG 60 ALA 62 -0.95441 + 38 ALA 61 ASP 63 -0.86005 + 39 ILE 85 ALA 101 -0.52775 + 40 PHE 89 HIS 98 -0.43679 + 41 ASP 90 LEU 97 -0.69496 + 42 ILE 91 GLY 95 -0.47998 + 43 ASP 92 ASP 94 -0.94789 + 44 ILE 96 ILE 114 -0.36142 + 45 LEU 97 THR 113 -0.50427 + 46 HIS 98 ILE 112 -0.55744 + 47 VAL 99 LYS 111 -0.48660 + 48 SER 100 GLN 110 -0.50872 + 49 ALA 101 LYS 108 -0.35314 + 50 LYS 102 GLY 107 -0.58043 + 51 ASP 103 ASN 105 -0.68079 + 52 LYS 115 SER 117 -0.86327 + 53 LEU 120 GLU 124 -0.40733 + 54 ASN 121 ASP 123 -1.04787 + 55 ASN 121 GLU 124 -0.56280 + 56 GLU 122 GLU 124 -1.39484 + 57 GLU 122 ILE 125 -0.50903 + 58 ASP 123 ILE 125 -1.07522 + 59 ASP 123 GLN 126 -0.47444 + 60 GLU 124 GLN 126 -1.58401 + 61 GLU 124 LYS 127 -0.66395 + 62 ILE 125 LYS 127 -1.49874 + 63 ILE 125 MET 128 -0.41156 + 64 GLN 126 MET 128 -1.18975 + 65 GLN 126 VAL 129 -0.63142 + 66 LYS 127 VAL 129 -1.56281 + 67 LYS 127 ARG 130 -0.51371 + 68 MET 128 ARG 130 -0.78473 + 69 MET 128 ASP 131 -0.42037 + 70 VAL 129 ASP 131 -1.05383 + 71 ARG 130 ALA 132 -0.55557 + 72 ASP 131 GLU 133 -1.47312 + 73 ASP 131 ALA 134 -0.45065 + 74 ALA 132 ALA 134 -0.91015 + 75 ALA 132 ASN 135 -0.55223 + 76 GLU 133 ASN 135 -1.33246 + 77 ASN 135 GLU 137 -1.26383 + 78 ASN 135 ALA 138 -0.50559 + 79 ALA 136 ALA 138 -1.11531 + 80 ALA 136 ASP 139 -0.54919 + 81 GLU 137 ASP 139 -1.75140 + 82 GLU 137 ARG 140 -0.63469 + 83 ALA 138 ARG 140 -1.31334 + 84 ALA 138 LYS 141 -0.60306 + 85 ASP 139 LYS 141 -1.15782 + 86 ASP 139 PHE 142 -0.39318 + 87 ARG 140 PHE 142 -0.70836 + 88 ARG 140 GLU 143 -0.46435 + 89 LYS 141 GLU 143 -1.52650 + 90 LYS 141 GLU 144 -0.40086 + 91 PHE 142 GLU 144 -0.82101 + 92 PHE 142 LEU 145 -0.38842 + 93 GLU 143 LEU 145 -1.40716 + 94 GLU 143 VAL 146 -0.40509 + 95 GLU 144 VAL 146 -0.76890 + 96 GLU 144 GLN 147 -0.37128 + 97 LEU 145 GLN 147 -1.13747 + 98 LEU 145 THR 148 -0.40230 + 99 VAL 146 THR 148 -0.71236 +100 VAL 146 ARG 149 -0.45318 +101 GLN 147 ARG 149 -1.24923 +102 GLN 147 ASN 150 -0.46317 +103 THR 148 ASN 150 -0.89677 +104 THR 148 GLN 151 -0.33156 +105 ARG 149 GLN 151 -1.40087 +106 ARG 149 GLY 152 -0.50343 +107 ASN 150 GLY 152 -1.13610 +108 ASN 150 ASP 153 -0.36640 +109 GLN 151 ASP 153 -1.14771 +110 GLN 151 HIS 154 -0.56490 +111 GLY 152 HIS 154 -1.80986 +112 GLY 152 LEU 155 -0.75424 +113 ASP 153 LEU 155 -1.25159 +114 ASP 153 LEU 156 -0.53397 +115 HIS 154 LEU 156 -1.05153 +116 HIS 154 HIS 157 -0.53209 +117 LEU 155 HIS 157 -0.95866 +118 LEU 155 SER 158 -0.50808 +119 LEU 156 SER 158 -0.98762 +120 LEU 156 THR 159 -0.53390 +121 HIS 157 THR 159 -1.02236 +122 SER 158 ARG 160 -0.52949 +123 SER 158 LYS 161 -0.36155 +124 THR 159 LYS 161 -1.25740 +125 THR 159 GLN 162 -0.30146 +126 ARG 160 GLN 162 -0.52790 +127 LYS 161 VAL 163 -1.26400 +128 LYS 161 GLU 164 -0.40131 +129 GLN 162 GLU 164 -0.91818 +130 GLN 162 GLU 165 -0.34357 +131 VAL 163 GLU 165 -1.21233 +132 VAL 163 ALA 166 -0.47581 +133 GLU 164 ALA 166 -1.27230 +134 ALA 166 ASP 168 -1.02616 +135 ALA 166 LYS 169 -0.46475 +136 GLY 167 LYS 169 -0.70234 +137 PRO 171 ASP 173 -1.20728 +138 PRO 171 ASP 174 -0.62241 +139 ALA 172 ASP 174 -1.34024 +140 ALA 172 LYS 175 -0.45945 +141 ASP 173 LYS 175 -0.86412 +142 ASP 174 THR 176 -0.80523 +143 LYS 175 ALA 177 -0.80363 +144 LYS 175 ILE 178 -0.40185 +145 THR 176 ILE 178 -1.00840 +146 THR 176 GLU 179 -0.39825 +147 ALA 177 GLU 179 -0.99927 +148 ALA 177 SER 180 -0.53938 +149 ILE 178 SER 180 -1.36550 +150 ILE 178 ALA 181 -0.61959 +151 GLU 179 ALA 181 -1.05290 +152 GLU 179 LEU 182 -0.40193 +153 SER 180 LEU 182 -1.00263 +154 SER 180 THR 183 -0.40647 +155 ALA 181 THR 183 -1.07365 +156 ALA 181 ALA 184 -0.47181 +157 LEU 182 ALA 184 -1.14118 +158 LEU 182 LEU 185 -0.50384 +159 THR 183 LEU 185 -1.18277 +160 THR 183 GLU 186 -0.43823 +161 ALA 184 GLU 186 -1.07172 +162 ALA 184 THR 187 -0.55242 +163 LEU 185 THR 187 -1.31304 +164 LEU 185 ALA 188 -0.53836 +165 GLU 186 ALA 188 -1.06223 +166 GLU 186 LEU 189 -0.35187 +167 THR 187 LEU 189 -1.07791 +168 ALA 188 LYS 190 -0.70804 +169 ASP 193 ALA 195 -1.09262 +170 ASP 193 ALA 196 -0.42575 +171 LYS 194 ALA 196 -1.13560 +172 LYS 194 ILE 197 -0.58025 +173 ALA 195 ILE 197 -1.36026 +174 ALA 195 GLU 198 -0.76359 +175 ALA 196 GLU 198 -1.31868 +176 ALA 196 ALA 199 -0.37992 +177 ILE 197 ALA 199 -0.75834 +178 ILE 197 LYS 200 -0.39299 +179 GLU 198 LYS 200 -1.09970 +180 GLU 198 MET 201 -0.38536 +181 ALA 199 MET 201 -0.89057 +182 ALA 199 GLN 202 -0.45162 +183 LYS 200 GLN 202 -1.82784 +184 LYS 200 GLU 203 -0.57874 +185 MET 201 GLU 203 -1.12222 +186 MET 201 LEU 204 -0.51498 +187 GLN 202 LEU 204 -1.44164 +188 GLN 202 ALA 205 -0.69801 +189 GLU 203 ALA 205 -1.32714 +190 GLU 203 GLN 206 -0.38159 +191 LEU 204 GLN 206 -0.89061 +192 LEU 204 VAL 207 -0.37520 +193 ALA 205 VAL 207 -0.68652 +194 SER 208 LYS 210 -0.92884 +195 SER 208 LEU 211 -0.36755 +196 GLN 209 LEU 211 -0.82611 +197 GLN 209 MET 212 -0.34873 +198 LYS 210 MET 212 -1.22210 +199 LYS 210 GLU 213 -0.46519 +200 LEU 211 GLU 213 -1.19517 +201 LEU 211 ILE 214 -0.63092 +202 MET 212 ILE 214 -1.22811 +203 MET 212 ALA 215 -0.56279 +204 GLU 213 ALA 215 -0.97241 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.368815841106555 1 + roznica 0.369599636554129 1 + roznica 0.370389615931642 1 + roznica 0.371184989398525 1 + roznica 0.371984972595258 1 + roznica 0.372788785500586 1 + roznica 0.373595650906482 1 + roznica 0.374404792554464 1 + roznica 0.375215432995156 1 + roznica 0.376026791250238 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 ILE 114 SER 117 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ILE 197 ALA 199 +354 ILE 197 LYS 200 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 LYS 200 LEU 204 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.921473690899 + VDW energy between peptide-group centers: -390.929857405779 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60634 + 2 VAL 7 ASN 28 -0.62167 + 3 VAL 7 THR 29 -0.60620 + 4 THR 8 LYS 27 -0.30033 + 5 PRO 9 LYS 27 -0.38857 + 6 LEU 10 ALA 26 -0.45403 + 7 LEU 10 GLN 55 -0.49309 + 8 LEU 10 GLY 56 -0.30094 + 9 SER 11 ILE 25 -0.74407 + 10 SER 11 GLN 55 -0.92240 + 11 LEU 12 THR 23 -0.48130 + 12 LEU 12 LEU 24 -0.37518 + 13 LEU 12 LEU 54 -0.66021 + 14 GLY 13 MET 21 -0.30092 + 15 GLY 13 THR 22 -0.37888 + 16 GLY 13 VAL 53 -0.54179 + 17 ILE 14 MET 21 -0.40431 + 18 GLU 15 GLY 19 -0.48384 + 19 GLU 15 VAL 20 -0.81272 + 20 THR 16 GLY 18 -1.34706 + 21 THR 16 LEU 221 -0.31756 + 22 GLY 19 ARG 60 -0.68174 + 23 VAL 20 LYS 59 -0.44454 + 24 VAL 20 ARG 60 -0.62880 + 25 ALA 26 ASN 28 -0.53072 + 26 PRO 32 ILE 91 -0.35625 + 27 THR 33 ASP 90 -0.47081 + 28 LYS 34 THR 88 -0.32778 + 29 LYS 34 PHE 89 -0.45516 + 30 HIS 35 THR 88 -0.45704 + 31 SER 36 VAL 87 -0.42910 + 32 PHE 39 ARG 219 -0.89632 + 33 THR 41 ARG 80 -0.31893 + 34 ALA 42 ARG 80 -0.30282 + 35 GLU 43 ASN 45 -0.64078 + 36 GLU 43 PRO 79 -0.70082 + 37 SER 47 ASP 73 -0.31929 + 38 SER 47 GLY 74 -0.36633 + 39 ALA 48 LEU 72 -0.41763 + 40 VAL 49 THR 223 -0.79362 + 41 SER 50 PHE 70 -0.68370 + 42 ILE 51 GLN 69 -0.85931 + 43 HIS 52 GLY 68 -0.64738 + 44 VAL 53 SER 66 -0.93714 + 45 LEU 54 ASN 64 -0.34412 + 46 LEU 54 LYS 65 -0.58529 + 47 GLN 55 ASN 64 -0.31208 + 48 ARG 60 ALA 62 -0.95114 + 49 ALA 61 ASP 63 -0.85451 + 50 ILE 85 ALA 101 -0.52090 + 51 ILE 85 LYS 102 -0.32506 + 52 PHE 89 HIS 98 -0.43859 + 53 ASP 90 LEU 97 -0.69718 + 54 ILE 91 GLY 95 -0.48256 + 55 ILE 91 ILE 96 -0.42953 + 56 ASP 92 ASP 94 -0.94936 + 57 ILE 96 ILE 114 -0.35908 + 58 LEU 97 THR 113 -0.50473 + 59 HIS 98 ILE 112 -0.55604 + 60 VAL 99 LYS 111 -0.48799 + 61 SER 100 GLU 109 -0.41805 + 62 SER 100 GLN 110 -0.51209 + 63 ALA 101 LYS 108 -0.34891 + 64 ALA 101 GLU 109 -0.30101 + 65 LYS 102 GLY 107 -0.57240 + 66 ASP 103 ASN 105 -0.68878 + 67 LYS 115 SER 117 -0.87014 + 68 LEU 120 GLU 124 -0.42103 + 69 ASN 121 ASP 123 -1.07062 + 70 ASN 121 GLU 124 -0.60852 + 71 GLU 122 GLU 124 -1.52275 + 72 GLU 122 ILE 125 -0.52121 + 73 ASP 123 ILE 125 -1.02874 + 74 ASP 123 GLN 126 -0.45486 + 75 GLU 124 GLN 126 -1.49672 + 76 GLU 124 LYS 127 -0.66123 + 77 ILE 125 LYS 127 -1.57437 + 78 ILE 125 MET 128 -0.41802 + 79 GLN 126 MET 128 -1.24755 + 80 GLN 126 VAL 129 -0.65014 + 81 LYS 127 VAL 129 -1.51874 + 82 LYS 127 ARG 130 -0.49939 + 83 MET 128 ARG 130 -0.76256 + 84 MET 128 ASP 131 -0.41701 + 85 VAL 129 ASP 131 -1.07481 + 86 ARG 130 ALA 132 -0.52968 + 87 ASP 131 GLU 133 -1.40460 + 88 ASP 131 ALA 134 -0.43900 + 89 ALA 132 ALA 134 -0.89176 + 90 ALA 132 ASN 135 -0.58821 + 91 GLU 133 ASN 135 -1.49908 + 92 ASN 135 GLU 137 -1.19972 + 93 ASN 135 ALA 138 -0.49050 + 94 ALA 136 ALA 138 -1.11220 + 95 ALA 136 ASP 139 -0.55748 + 96 GLU 137 ASP 139 -1.87022 + 97 GLU 137 ARG 140 -0.66197 + 98 ALA 138 ARG 140 -1.29010 + 99 ALA 138 LYS 141 -0.60808 +100 ASP 139 LYS 141 -1.16123 +101 ASP 139 PHE 142 -0.37485 +102 ARG 140 PHE 142 -0.67736 +103 ARG 140 GLU 143 -0.45296 +104 LYS 141 GLU 143 -1.50664 +105 LYS 141 GLU 144 -0.40214 +106 PHE 142 GLU 144 -0.83593 +107 PHE 142 LEU 145 -0.39609 +108 GLU 143 LEU 145 -1.49757 +109 GLU 143 VAL 146 -0.41492 +110 GLU 144 VAL 146 -0.75056 +111 GLU 144 GLN 147 -0.37275 +112 LEU 145 GLN 147 -1.15885 +113 LEU 145 THR 148 -0.39227 +114 VAL 146 THR 148 -0.69762 +115 VAL 146 ARG 149 -0.44188 +116 GLN 147 ARG 149 -1.21731 +117 GLN 147 ASN 150 -0.45679 +118 THR 148 ASN 150 -0.89688 +119 THR 148 GLN 151 -0.33033 +120 ARG 149 GLN 151 -1.47562 +121 ARG 149 GLY 152 -0.52086 +122 ASN 150 GLY 152 -1.13811 +123 ASN 150 ASP 153 -0.36293 +124 GLN 151 ASP 153 -1.12947 +125 GLN 151 HIS 154 -0.56140 +126 GLY 152 HIS 154 -1.81283 +127 GLY 152 LEU 155 -0.75657 +128 ASP 153 LEU 155 -1.26079 +129 ASP 153 LEU 156 -0.53613 +130 HIS 154 LEU 156 -1.04516 +131 HIS 154 HIS 157 -0.52881 +132 LEU 155 HIS 157 -0.95192 +133 LEU 155 SER 158 -0.50555 +134 LEU 156 SER 158 -0.99208 +135 LEU 156 THR 159 -0.54744 +136 HIS 157 THR 159 -1.02645 +137 SER 158 ARG 160 -0.50087 +138 SER 158 LYS 161 -0.34377 +139 THR 159 LYS 161 -1.22881 +140 THR 159 GLN 162 -0.30218 +141 ARG 160 GLN 162 -0.52923 +142 LYS 161 VAL 163 -1.33745 +143 LYS 161 GLU 164 -0.40603 +144 GLN 162 GLU 164 -0.86918 +145 GLN 162 GLU 165 -0.33156 +146 VAL 163 GLU 165 -1.17925 +147 VAL 163 ALA 166 -0.47428 +148 GLU 164 ALA 166 -1.33572 +149 ALA 166 ASP 168 -1.03025 +150 ALA 166 LYS 169 -0.46950 +151 GLY 167 LYS 169 -0.70907 +152 PRO 171 ASP 173 -1.22342 +153 PRO 171 ASP 174 -0.62645 +154 ALA 172 ASP 174 -1.33144 +155 ALA 172 LYS 175 -0.45571 +156 ASP 173 LYS 175 -0.85801 +157 ASP 174 THR 176 -0.80617 +158 LYS 175 ALA 177 -0.80110 +159 LYS 175 ILE 178 -0.40215 +160 THR 176 ILE 178 -1.01103 +161 THR 176 GLU 179 -0.40186 +162 ALA 177 GLU 179 -1.00111 +163 ALA 177 SER 180 -0.54323 +164 ILE 178 SER 180 -1.38002 +165 ILE 178 ALA 181 -0.61927 +166 GLU 179 ALA 181 -1.03856 +167 GLU 179 LEU 182 -0.39899 +168 SER 180 LEU 182 -1.00475 +169 SER 180 THR 183 -0.40566 +170 ALA 181 THR 183 -1.08153 +171 ALA 181 ALA 184 -0.47410 +172 LEU 182 ALA 184 -1.13934 +173 LEU 182 LEU 185 -0.50515 +174 THR 183 LEU 185 -1.19286 +175 THR 183 GLU 186 -0.44264 +176 ALA 184 GLU 186 -1.08059 +177 ALA 184 THR 187 -0.55203 +178 LEU 185 THR 187 -1.30121 +179 LEU 185 ALA 188 -0.53750 +180 GLU 186 ALA 188 -1.06313 +181 GLU 186 LEU 189 -0.35211 +182 THR 187 LEU 189 -1.08216 +183 ALA 188 LYS 190 -0.71479 +184 ASP 193 ALA 195 -1.09417 +185 ASP 193 ALA 196 -0.42265 +186 LYS 194 ALA 196 -1.11464 +187 LYS 194 ILE 197 -0.57806 +188 ALA 195 ILE 197 -1.36427 +189 ALA 195 GLU 198 -0.77440 +190 ALA 196 GLU 198 -1.33117 +191 ALA 196 ALA 199 -0.38319 +192 ILE 197 ALA 199 -0.75769 +193 ILE 197 LYS 200 -0.38782 +194 GLU 198 LYS 200 -1.06266 +195 GLU 198 MET 201 -0.37827 +196 ALA 199 MET 201 -0.89479 +197 ALA 199 GLN 202 -0.44961 +198 LYS 200 GLN 202 -1.83933 +199 LYS 200 GLU 203 -0.58540 +200 MET 201 GLU 203 -1.13475 +201 MET 201 LEU 204 -0.51573 +202 GLN 202 LEU 204 -1.44056 +203 GLN 202 ALA 205 -0.69809 +204 GLU 203 ALA 205 -1.33010 +205 GLU 203 GLN 206 -0.38215 +206 LEU 204 GLN 206 -0.89707 +207 LEU 204 VAL 207 -0.37351 +208 ALA 205 VAL 207 -0.68113 +209 SER 208 LYS 210 -0.93618 +210 SER 208 LEU 211 -0.36816 +211 GLN 209 LEU 211 -0.82434 +212 GLN 209 MET 212 -0.34742 +213 LYS 210 MET 212 -1.22015 +214 LYS 210 GLU 213 -0.46726 +215 LEU 211 GLU 213 -1.21133 +216 LEU 211 ILE 214 -0.64302 +217 MET 212 ILE 214 -1.24608 +218 MET 212 ALA 215 -0.56613 +219 GLU 213 ALA 215 -0.96446 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60634 + 2 VAL 7 ASN 28 -0.62167 + 3 PRO 9 LYS 27 -0.38857 + 4 LEU 10 ALA 26 -0.45403 + 5 LEU 10 GLY 56 -0.30094 + 6 SER 11 ILE 25 -0.74407 + 7 SER 11 GLN 55 -0.92240 + 8 LEU 12 THR 23 -0.48130 + 9 LEU 12 LEU 54 -0.66021 + 10 GLY 13 THR 22 -0.37888 + 11 GLY 13 VAL 53 -0.54179 + 12 ILE 14 MET 21 -0.40431 + 13 GLU 15 VAL 20 -0.81272 + 14 THR 16 GLY 18 -1.34706 + 15 THR 16 LEU 221 -0.31756 + 16 GLY 19 ARG 60 -0.68174 + 17 VAL 20 LYS 59 -0.44454 + 18 ALA 26 ASN 28 -0.53072 + 19 PRO 32 ILE 91 -0.35625 + 20 THR 33 ASP 90 -0.47081 + 21 LYS 34 PHE 89 -0.45516 + 22 HIS 35 THR 88 -0.45704 + 23 SER 36 VAL 87 -0.42910 + 24 PHE 39 ARG 219 -0.89632 + 25 THR 41 ARG 80 -0.31893 + 26 GLU 43 ASN 45 -0.64078 + 27 GLU 43 PRO 79 -0.70082 + 28 SER 47 GLY 74 -0.36633 + 29 ALA 48 LEU 72 -0.41763 + 30 VAL 49 THR 223 -0.79362 + 31 SER 50 PHE 70 -0.68370 + 32 ILE 51 GLN 69 -0.85931 + 33 HIS 52 GLY 68 -0.64738 + 34 VAL 53 SER 66 -0.93714 + 35 LEU 54 LYS 65 -0.58529 + 36 GLN 55 ASN 64 -0.31208 + 37 ARG 60 ALA 62 -0.95114 + 38 ALA 61 ASP 63 -0.85451 + 39 ILE 85 ALA 101 -0.52090 + 40 PHE 89 HIS 98 -0.43859 + 41 ASP 90 LEU 97 -0.69718 + 42 ILE 91 GLY 95 -0.48256 + 43 ASP 92 ASP 94 -0.94936 + 44 ILE 96 ILE 114 -0.35908 + 45 LEU 97 THR 113 -0.50473 + 46 HIS 98 ILE 112 -0.55604 + 47 VAL 99 LYS 111 -0.48799 + 48 SER 100 GLN 110 -0.51209 + 49 ALA 101 LYS 108 -0.34891 + 50 LYS 102 GLY 107 -0.57240 + 51 ASP 103 ASN 105 -0.68878 + 52 LYS 115 SER 117 -0.87014 + 53 LEU 120 GLU 124 -0.42103 + 54 ASN 121 ASP 123 -1.07062 + 55 ASN 121 GLU 124 -0.60852 + 56 GLU 122 GLU 124 -1.52275 + 57 GLU 122 ILE 125 -0.52121 + 58 ASP 123 ILE 125 -1.02874 + 59 ASP 123 GLN 126 -0.45486 + 60 GLU 124 GLN 126 -1.49672 + 61 GLU 124 LYS 127 -0.66123 + 62 ILE 125 LYS 127 -1.57437 + 63 ILE 125 MET 128 -0.41802 + 64 GLN 126 MET 128 -1.24755 + 65 GLN 126 VAL 129 -0.65014 + 66 LYS 127 VAL 129 -1.51874 + 67 LYS 127 ARG 130 -0.49939 + 68 MET 128 ARG 130 -0.76256 + 69 MET 128 ASP 131 -0.41701 + 70 VAL 129 ASP 131 -1.07481 + 71 ARG 130 ALA 132 -0.52968 + 72 ASP 131 GLU 133 -1.40460 + 73 ASP 131 ALA 134 -0.43900 + 74 ALA 132 ALA 134 -0.89176 + 75 ALA 132 ASN 135 -0.58821 + 76 GLU 133 ASN 135 -1.49908 + 77 ASN 135 GLU 137 -1.19972 + 78 ASN 135 ALA 138 -0.49050 + 79 ALA 136 ALA 138 -1.11220 + 80 ALA 136 ASP 139 -0.55748 + 81 GLU 137 ASP 139 -1.87022 + 82 GLU 137 ARG 140 -0.66197 + 83 ALA 138 ARG 140 -1.29010 + 84 ALA 138 LYS 141 -0.60808 + 85 ASP 139 LYS 141 -1.16123 + 86 ASP 139 PHE 142 -0.37485 + 87 ARG 140 PHE 142 -0.67736 + 88 ARG 140 GLU 143 -0.45296 + 89 LYS 141 GLU 143 -1.50664 + 90 LYS 141 GLU 144 -0.40214 + 91 PHE 142 GLU 144 -0.83593 + 92 PHE 142 LEU 145 -0.39609 + 93 GLU 143 LEU 145 -1.49757 + 94 GLU 143 VAL 146 -0.41492 + 95 GLU 144 VAL 146 -0.75056 + 96 GLU 144 GLN 147 -0.37275 + 97 LEU 145 GLN 147 -1.15885 + 98 LEU 145 THR 148 -0.39227 + 99 VAL 146 THR 148 -0.69762 +100 VAL 146 ARG 149 -0.44188 +101 GLN 147 ARG 149 -1.21731 +102 GLN 147 ASN 150 -0.45679 +103 THR 148 ASN 150 -0.89688 +104 THR 148 GLN 151 -0.33033 +105 ARG 149 GLN 151 -1.47562 +106 ARG 149 GLY 152 -0.52086 +107 ASN 150 GLY 152 -1.13811 +108 ASN 150 ASP 153 -0.36293 +109 GLN 151 ASP 153 -1.12947 +110 GLN 151 HIS 154 -0.56140 +111 GLY 152 HIS 154 -1.81283 +112 GLY 152 LEU 155 -0.75657 +113 ASP 153 LEU 155 -1.26079 +114 ASP 153 LEU 156 -0.53613 +115 HIS 154 LEU 156 -1.04516 +116 HIS 154 HIS 157 -0.52881 +117 LEU 155 HIS 157 -0.95192 +118 LEU 155 SER 158 -0.50555 +119 LEU 156 SER 158 -0.99208 +120 LEU 156 THR 159 -0.54744 +121 HIS 157 THR 159 -1.02645 +122 SER 158 ARG 160 -0.50087 +123 SER 158 LYS 161 -0.34377 +124 THR 159 LYS 161 -1.22881 +125 THR 159 GLN 162 -0.30218 +126 ARG 160 GLN 162 -0.52923 +127 LYS 161 VAL 163 -1.33745 +128 LYS 161 GLU 164 -0.40603 +129 GLN 162 GLU 164 -0.86918 +130 GLN 162 GLU 165 -0.33156 +131 VAL 163 GLU 165 -1.17925 +132 VAL 163 ALA 166 -0.47428 +133 GLU 164 ALA 166 -1.33572 +134 ALA 166 ASP 168 -1.03025 +135 ALA 166 LYS 169 -0.46950 +136 GLY 167 LYS 169 -0.70907 +137 PRO 171 ASP 173 -1.22342 +138 PRO 171 ASP 174 -0.62645 +139 ALA 172 ASP 174 -1.33144 +140 ALA 172 LYS 175 -0.45571 +141 ASP 173 LYS 175 -0.85801 +142 ASP 174 THR 176 -0.80617 +143 LYS 175 ALA 177 -0.80110 +144 LYS 175 ILE 178 -0.40215 +145 THR 176 ILE 178 -1.01103 +146 THR 176 GLU 179 -0.40186 +147 ALA 177 GLU 179 -1.00111 +148 ALA 177 SER 180 -0.54323 +149 ILE 178 SER 180 -1.38002 +150 ILE 178 ALA 181 -0.61927 +151 GLU 179 ALA 181 -1.03856 +152 GLU 179 LEU 182 -0.39899 +153 SER 180 LEU 182 -1.00475 +154 SER 180 THR 183 -0.40566 +155 ALA 181 THR 183 -1.08153 +156 ALA 181 ALA 184 -0.47410 +157 LEU 182 ALA 184 -1.13934 +158 LEU 182 LEU 185 -0.50515 +159 THR 183 LEU 185 -1.19286 +160 THR 183 GLU 186 -0.44264 +161 ALA 184 GLU 186 -1.08059 +162 ALA 184 THR 187 -0.55203 +163 LEU 185 THR 187 -1.30121 +164 LEU 185 ALA 188 -0.53750 +165 GLU 186 ALA 188 -1.06313 +166 GLU 186 LEU 189 -0.35211 +167 THR 187 LEU 189 -1.08216 +168 ALA 188 LYS 190 -0.71479 +169 ASP 193 ALA 195 -1.09417 +170 ASP 193 ALA 196 -0.42265 +171 LYS 194 ALA 196 -1.11464 +172 LYS 194 ILE 197 -0.57806 +173 ALA 195 ILE 197 -1.36427 +174 ALA 195 GLU 198 -0.77440 +175 ALA 196 GLU 198 -1.33117 +176 ALA 196 ALA 199 -0.38319 +177 ILE 197 ALA 199 -0.75769 +178 ILE 197 LYS 200 -0.38782 +179 GLU 198 LYS 200 -1.06266 +180 GLU 198 MET 201 -0.37827 +181 ALA 199 MET 201 -0.89479 +182 ALA 199 GLN 202 -0.44961 +183 LYS 200 GLN 202 -1.83933 +184 LYS 200 GLU 203 -0.58540 +185 MET 201 GLU 203 -1.13475 +186 MET 201 LEU 204 -0.51573 +187 GLN 202 LEU 204 -1.44056 +188 GLN 202 ALA 205 -0.69809 +189 GLU 203 ALA 205 -1.33010 +190 GLU 203 GLN 206 -0.38215 +191 LEU 204 GLN 206 -0.89707 +192 LEU 204 VAL 207 -0.37351 +193 ALA 205 VAL 207 -0.68113 +194 SER 208 LYS 210 -0.93618 +195 SER 208 LEU 211 -0.36816 +196 GLN 209 LEU 211 -0.82434 +197 GLN 209 MET 212 -0.34742 +198 LYS 210 MET 212 -1.22015 +199 LYS 210 GLU 213 -0.46726 +200 LEU 211 GLU 213 -1.21133 +201 LEU 211 ILE 214 -0.64302 +202 MET 212 ILE 214 -1.24608 +203 MET 212 ALA 215 -0.56613 +204 GLU 213 ALA 215 -0.96446 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.376838006350425 1 + roznica 0.377648357227971 1 + roznica 0.378457037321081 1 + roznica 0.379263226454834 1 + roznica 0.380066088494230 1 + roznica 0.380864769223437 1 + roznica 0.381658394466856 1 + roznica 0.382446068551391 1 + roznica 0.383226873117212 1 + roznica 0.383999866356115 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 ILE 114 SER 117 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ILE 197 ALA 199 +354 ILE 197 LYS 200 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 LYS 200 LEU 204 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.299695680136 + VDW energy between peptide-group centers: -388.406175584597 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.60040 + 2 VAL 7 ASN 28 -0.61432 + 3 VAL 7 THR 29 -0.60047 + 4 PRO 9 LYS 27 -0.38571 + 5 LEU 10 ALA 26 -0.45814 + 6 LEU 10 GLN 55 -0.49005 + 7 SER 11 ILE 25 -0.74222 + 8 SER 11 GLN 55 -0.92297 + 9 LEU 12 THR 23 -0.48078 + 10 LEU 12 LEU 24 -0.37486 + 11 LEU 12 LEU 54 -0.65924 + 12 GLY 13 MET 21 -0.30598 + 13 GLY 13 THR 22 -0.38847 + 14 GLY 13 VAL 53 -0.54374 + 15 ILE 14 MET 21 -0.40921 + 16 GLU 15 GLY 19 -0.48351 + 17 GLU 15 VAL 20 -0.79733 + 18 THR 16 GLY 18 -1.33647 + 19 THR 16 LEU 221 -0.32082 + 20 GLY 19 ARG 60 -0.68020 + 21 VAL 20 LYS 59 -0.44941 + 22 VAL 20 ARG 60 -0.62592 + 23 ALA 26 ASN 28 -0.53217 + 24 PRO 32 ILE 91 -0.35253 + 25 THR 33 ASP 90 -0.46762 + 26 LYS 34 THR 88 -0.32376 + 27 LYS 34 PHE 89 -0.44960 + 28 HIS 35 THR 88 -0.45164 + 29 SER 36 VAL 87 -0.43265 + 30 PHE 39 ARG 219 -0.89534 + 31 THR 41 ARG 80 -0.31846 + 32 ALA 42 ARG 80 -0.32238 + 33 GLU 43 ASN 45 -0.63404 + 34 GLU 43 PRO 79 -0.76187 + 35 SER 47 ASP 73 -0.31907 + 36 SER 47 GLY 74 -0.37176 + 37 ALA 48 LEU 72 -0.42219 + 38 VAL 49 THR 223 -0.79812 + 39 SER 50 PHE 70 -0.67679 + 40 ILE 51 GLN 69 -0.85274 + 41 HIS 52 GLY 68 -0.64520 + 42 VAL 53 SER 66 -0.92979 + 43 LEU 54 ASN 64 -0.34156 + 44 LEU 54 LYS 65 -0.58104 + 45 GLN 55 ASN 64 -0.31362 + 46 ARG 60 ALA 62 -0.94936 + 47 ALA 61 ASP 63 -0.84955 + 48 ILE 85 ALA 101 -0.51536 + 49 ILE 85 LYS 102 -0.32493 + 50 PHE 89 HIS 98 -0.43866 + 51 ASP 90 LEU 97 -0.69962 + 52 ILE 91 GLY 95 -0.48536 + 53 ILE 91 ILE 96 -0.42911 + 54 ASP 92 ASP 94 -0.95175 + 55 ILE 96 ILE 114 -0.35668 + 56 LEU 97 THR 113 -0.50630 + 57 HIS 98 ILE 112 -0.55306 + 58 VAL 99 LYS 111 -0.48954 + 59 SER 100 GLU 109 -0.42137 + 60 SER 100 GLN 110 -0.51580 + 61 ALA 101 LYS 108 -0.34518 + 62 ALA 101 GLU 109 -0.30361 + 63 LYS 102 GLY 107 -0.56434 + 64 ASP 103 ASN 105 -0.70064 + 65 LYS 115 SER 117 -0.87835 + 66 LEU 120 GLU 124 -0.43494 + 67 ASN 121 ASP 123 -1.08788 + 68 ASN 121 GLU 124 -0.65408 + 69 GLU 122 GLU 124 -1.64737 + 70 GLU 122 ILE 125 -0.53277 + 71 ASP 123 ILE 125 -0.99030 + 72 ASP 123 GLN 126 -0.43679 + 73 GLU 124 GLN 126 -1.40433 + 74 GLU 124 LYS 127 -0.65920 + 75 ILE 125 LYS 127 -1.64945 + 76 ILE 125 MET 128 -0.42241 + 77 GLN 126 MET 128 -1.29744 + 78 GLN 126 VAL 129 -0.66570 + 79 LYS 127 VAL 129 -1.45224 + 80 LYS 127 ARG 130 -0.48359 + 81 MET 128 ARG 130 -0.74143 + 82 MET 128 ASP 131 -0.41484 + 83 VAL 129 ASP 131 -1.09180 + 84 ARG 130 ALA 132 -0.50699 + 85 ASP 131 GLU 133 -1.32447 + 86 ASP 131 ALA 134 -0.42562 + 87 ALA 132 ALA 134 -0.86994 + 88 ALA 132 ASN 135 -0.62430 + 89 GLU 133 ASN 135 -1.68062 + 90 ASN 135 GLU 137 -1.13554 + 91 ASN 135 ALA 138 -0.47590 + 92 ALA 136 ALA 138 -1.10486 + 93 ALA 136 ASP 139 -0.56407 + 94 GLU 137 ASP 139 -1.99228 + 95 GLU 137 ARG 140 -0.68805 + 96 ALA 138 ARG 140 -1.26885 + 97 ALA 138 LYS 141 -0.61409 + 98 ASP 139 LYS 141 -1.16583 + 99 ASP 139 PHE 142 -0.35984 +100 ARG 140 PHE 142 -0.65329 +101 ARG 140 GLU 143 -0.44206 +102 LYS 141 GLU 143 -1.47711 +103 LYS 141 GLU 144 -0.40301 +104 PHE 142 GLU 144 -0.84770 +105 PHE 142 LEU 145 -0.40225 +106 GLU 143 LEU 145 -1.59479 +107 GLU 143 VAL 146 -0.42439 +108 GLU 144 VAL 146 -0.73208 +109 GLU 144 GLN 147 -0.37426 +110 LEU 145 GLN 147 -1.17970 +111 LEU 145 THR 148 -0.38264 +112 VAL 146 THR 148 -0.68648 +113 VAL 146 ARG 149 -0.43079 +114 GLN 147 ARG 149 -1.17583 +115 GLN 147 ASN 150 -0.44919 +116 THR 148 ASN 150 -0.89518 +117 THR 148 GLN 151 -0.32847 +118 ARG 149 GLN 151 -1.55740 +119 ARG 149 GLY 152 -0.53876 +120 ASN 150 GLY 152 -1.13702 +121 ASN 150 ASP 153 -0.35928 +122 GLN 151 ASP 153 -1.11411 +123 GLN 151 HIS 154 -0.55786 +124 GLY 152 HIS 154 -1.82149 +125 GLY 152 LEU 155 -0.75882 +126 ASP 153 LEU 155 -1.26819 +127 ASP 153 LEU 156 -0.53860 +128 HIS 154 LEU 156 -1.04054 +129 HIS 154 HIS 157 -0.52622 +130 LEU 155 HIS 157 -0.94730 +131 LEU 155 SER 158 -0.50279 +132 LEU 156 SER 158 -0.99372 +133 LEU 156 THR 159 -0.55870 +134 HIS 157 THR 159 -1.02672 +135 SER 158 LYS 161 -0.32769 +136 THR 159 LYS 161 -1.19467 +137 THR 159 GLN 162 -0.30299 +138 ARG 160 GLN 162 -0.52823 +139 LYS 161 VAL 163 -1.42544 +140 LYS 161 GLU 164 -0.41135 +141 GLN 162 GLU 164 -0.81440 +142 GLN 162 GLU 165 -0.32022 +143 VAL 163 GLU 165 -1.14561 +144 VAL 163 ALA 166 -0.47147 +145 GLU 164 ALA 166 -1.38580 +146 ALA 166 ASP 168 -1.03594 +147 ALA 166 LYS 169 -0.47645 +148 GLY 167 LYS 169 -0.71663 +149 PRO 171 ASP 173 -1.23530 +150 PRO 171 ASP 174 -0.63081 +151 ALA 172 ASP 174 -1.32873 +152 ALA 172 LYS 175 -0.45353 +153 ASP 173 LYS 175 -0.85354 +154 ASP 174 THR 176 -0.80445 +155 LYS 175 ALA 177 -0.79918 +156 LYS 175 ILE 178 -0.40277 +157 THR 176 ILE 178 -1.01793 +158 THR 176 GLU 179 -0.40539 +159 ALA 177 GLU 179 -1.00286 +160 ALA 177 SER 180 -0.54777 +161 ILE 178 SER 180 -1.39745 +162 ILE 178 ALA 181 -0.61849 +163 GLU 179 ALA 181 -1.02657 +164 GLU 179 LEU 182 -0.39676 +165 SER 180 LEU 182 -1.00546 +166 SER 180 THR 183 -0.40530 +167 ALA 181 THR 183 -1.09193 +168 ALA 181 ALA 184 -0.47642 +169 LEU 182 ALA 184 -1.13817 +170 LEU 182 LEU 185 -0.50605 +171 THR 183 LEU 185 -1.19994 +172 THR 183 GLU 186 -0.44679 +173 ALA 184 GLU 186 -1.09306 +174 ALA 184 THR 187 -0.55359 +175 LEU 185 THR 187 -1.29483 +176 LEU 185 ALA 188 -0.53761 +177 GLU 186 ALA 188 -1.06398 +178 GLU 186 LEU 189 -0.35199 +179 THR 187 LEU 189 -1.08428 +180 ALA 188 LYS 190 -0.72056 +181 ASP 193 ALA 195 -1.09394 +182 ASP 193 ALA 196 -0.41955 +183 LYS 194 ALA 196 -1.09617 +184 LYS 194 ILE 197 -0.57558 +185 ALA 195 ILE 197 -1.37016 +186 ALA 195 GLU 198 -0.78730 +187 ALA 196 GLU 198 -1.34456 +188 ALA 196 ALA 199 -0.38793 +189 ILE 197 ALA 199 -0.76205 +190 ILE 197 LYS 200 -0.38234 +191 GLU 198 LYS 200 -1.02038 +192 GLU 198 MET 201 -0.37078 +193 ALA 199 MET 201 -0.90313 +194 ALA 199 GLN 202 -0.44649 +195 LYS 200 GLN 202 -1.85561 +196 LYS 200 GLU 203 -0.59295 +197 MET 201 GLU 203 -1.15080 +198 MET 201 LEU 204 -0.51765 +199 GLN 202 LEU 204 -1.44424 +200 GLN 202 ALA 205 -0.69800 +201 GLU 203 ALA 205 -1.32879 +202 GLU 203 GLN 206 -0.38269 +203 LEU 204 GLN 206 -0.90427 +204 LEU 204 VAL 207 -0.37128 +205 ALA 205 VAL 207 -0.67660 +206 SER 208 LYS 210 -0.94303 +207 SER 208 LEU 211 -0.36911 +208 GLN 209 LEU 211 -0.82392 +209 GLN 209 MET 212 -0.34648 +210 LYS 210 MET 212 -1.21484 +211 LYS 210 GLU 213 -0.46914 +212 LEU 211 GLU 213 -1.22694 +213 LEU 211 ILE 214 -0.65461 +214 MET 212 ILE 214 -1.26060 +215 MET 212 ALA 215 -0.56959 +216 GLU 213 ALA 215 -0.95926 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.60040 + 2 VAL 7 ASN 28 -0.61432 + 3 PRO 9 LYS 27 -0.38571 + 4 LEU 10 ALA 26 -0.45814 + 5 SER 11 ILE 25 -0.74222 + 6 SER 11 GLN 55 -0.92297 + 7 LEU 12 THR 23 -0.48078 + 8 LEU 12 LEU 54 -0.65924 + 9 GLY 13 THR 22 -0.38847 + 10 GLY 13 VAL 53 -0.54374 + 11 ILE 14 MET 21 -0.40921 + 12 GLU 15 VAL 20 -0.79733 + 13 THR 16 GLY 18 -1.33647 + 14 THR 16 LEU 221 -0.32082 + 15 GLY 19 ARG 60 -0.68020 + 16 VAL 20 LYS 59 -0.44941 + 17 ALA 26 ASN 28 -0.53217 + 18 PRO 32 ILE 91 -0.35253 + 19 THR 33 ASP 90 -0.46762 + 20 LYS 34 PHE 89 -0.44960 + 21 HIS 35 THR 88 -0.45164 + 22 SER 36 VAL 87 -0.43265 + 23 PHE 39 ARG 219 -0.89534 + 24 ALA 42 ARG 80 -0.32238 + 25 GLU 43 ASN 45 -0.63404 + 26 GLU 43 PRO 79 -0.76187 + 27 SER 47 GLY 74 -0.37176 + 28 ALA 48 LEU 72 -0.42219 + 29 VAL 49 THR 223 -0.79812 + 30 SER 50 PHE 70 -0.67679 + 31 ILE 51 GLN 69 -0.85274 + 32 HIS 52 GLY 68 -0.64520 + 33 VAL 53 SER 66 -0.92979 + 34 LEU 54 LYS 65 -0.58104 + 35 GLN 55 ASN 64 -0.31362 + 36 ARG 60 ALA 62 -0.94936 + 37 ALA 61 ASP 63 -0.84955 + 38 ILE 85 ALA 101 -0.51536 + 39 PHE 89 HIS 98 -0.43866 + 40 ASP 90 LEU 97 -0.69962 + 41 ILE 91 GLY 95 -0.48536 + 42 ASP 92 ASP 94 -0.95175 + 43 ILE 96 ILE 114 -0.35668 + 44 LEU 97 THR 113 -0.50630 + 45 HIS 98 ILE 112 -0.55306 + 46 VAL 99 LYS 111 -0.48954 + 47 SER 100 GLN 110 -0.51580 + 48 ALA 101 LYS 108 -0.34518 + 49 LYS 102 GLY 107 -0.56434 + 50 ASP 103 ASN 105 -0.70064 + 51 LYS 115 SER 117 -0.87835 + 52 LEU 120 GLU 124 -0.43494 + 53 ASN 121 ASP 123 -1.08788 + 54 ASN 121 GLU 124 -0.65408 + 55 GLU 122 GLU 124 -1.64737 + 56 GLU 122 ILE 125 -0.53277 + 57 ASP 123 ILE 125 -0.99030 + 58 ASP 123 GLN 126 -0.43679 + 59 GLU 124 GLN 126 -1.40433 + 60 GLU 124 LYS 127 -0.65920 + 61 ILE 125 LYS 127 -1.64945 + 62 ILE 125 MET 128 -0.42241 + 63 GLN 126 MET 128 -1.29744 + 64 GLN 126 VAL 129 -0.66570 + 65 LYS 127 VAL 129 -1.45224 + 66 LYS 127 ARG 130 -0.48359 + 67 MET 128 ARG 130 -0.74143 + 68 MET 128 ASP 131 -0.41484 + 69 VAL 129 ASP 131 -1.09180 + 70 ARG 130 ALA 132 -0.50699 + 71 ASP 131 GLU 133 -1.32447 + 72 ASP 131 ALA 134 -0.42562 + 73 ALA 132 ALA 134 -0.86994 + 74 ALA 132 ASN 135 -0.62430 + 75 GLU 133 ASN 135 -1.68062 + 76 ASN 135 GLU 137 -1.13554 + 77 ASN 135 ALA 138 -0.47590 + 78 ALA 136 ALA 138 -1.10486 + 79 ALA 136 ASP 139 -0.56407 + 80 GLU 137 ASP 139 -1.99228 + 81 GLU 137 ARG 140 -0.68805 + 82 ALA 138 ARG 140 -1.26885 + 83 ALA 138 LYS 141 -0.61409 + 84 ASP 139 LYS 141 -1.16583 + 85 ASP 139 PHE 142 -0.35984 + 86 ARG 140 PHE 142 -0.65329 + 87 ARG 140 GLU 143 -0.44206 + 88 LYS 141 GLU 143 -1.47711 + 89 LYS 141 GLU 144 -0.40301 + 90 PHE 142 GLU 144 -0.84770 + 91 PHE 142 LEU 145 -0.40225 + 92 GLU 143 LEU 145 -1.59479 + 93 GLU 143 VAL 146 -0.42439 + 94 GLU 144 VAL 146 -0.73208 + 95 GLU 144 GLN 147 -0.37426 + 96 LEU 145 GLN 147 -1.17970 + 97 LEU 145 THR 148 -0.38264 + 98 VAL 146 THR 148 -0.68648 + 99 VAL 146 ARG 149 -0.43079 +100 GLN 147 ARG 149 -1.17583 +101 GLN 147 ASN 150 -0.44919 +102 THR 148 ASN 150 -0.89518 +103 THR 148 GLN 151 -0.32847 +104 ARG 149 GLN 151 -1.55740 +105 ARG 149 GLY 152 -0.53876 +106 ASN 150 GLY 152 -1.13702 +107 ASN 150 ASP 153 -0.35928 +108 GLN 151 ASP 153 -1.11411 +109 GLN 151 HIS 154 -0.55786 +110 GLY 152 HIS 154 -1.82149 +111 GLY 152 LEU 155 -0.75882 +112 ASP 153 LEU 155 -1.26819 +113 ASP 153 LEU 156 -0.53860 +114 HIS 154 LEU 156 -1.04054 +115 HIS 154 HIS 157 -0.52622 +116 LEU 155 HIS 157 -0.94730 +117 LEU 155 SER 158 -0.50279 +118 LEU 156 SER 158 -0.99372 +119 LEU 156 THR 159 -0.55870 +120 HIS 157 THR 159 -1.02672 +121 SER 158 LYS 161 -0.32769 +122 THR 159 LYS 161 -1.19467 +123 THR 159 GLN 162 -0.30299 +124 ARG 160 GLN 162 -0.52823 +125 LYS 161 VAL 163 -1.42544 +126 LYS 161 GLU 164 -0.41135 +127 GLN 162 GLU 164 -0.81440 +128 GLN 162 GLU 165 -0.32022 +129 VAL 163 GLU 165 -1.14561 +130 VAL 163 ALA 166 -0.47147 +131 GLU 164 ALA 166 -1.38580 +132 ALA 166 ASP 168 -1.03594 +133 ALA 166 LYS 169 -0.47645 +134 GLY 167 LYS 169 -0.71663 +135 PRO 171 ASP 173 -1.23530 +136 PRO 171 ASP 174 -0.63081 +137 ALA 172 ASP 174 -1.32873 +138 ALA 172 LYS 175 -0.45353 +139 ASP 173 LYS 175 -0.85354 +140 ASP 174 THR 176 -0.80445 +141 LYS 175 ALA 177 -0.79918 +142 LYS 175 ILE 178 -0.40277 +143 THR 176 ILE 178 -1.01793 +144 THR 176 GLU 179 -0.40539 +145 ALA 177 GLU 179 -1.00286 +146 ALA 177 SER 180 -0.54777 +147 ILE 178 SER 180 -1.39745 +148 ILE 178 ALA 181 -0.61849 +149 GLU 179 ALA 181 -1.02657 +150 GLU 179 LEU 182 -0.39676 +151 SER 180 LEU 182 -1.00546 +152 SER 180 THR 183 -0.40530 +153 ALA 181 THR 183 -1.09193 +154 ALA 181 ALA 184 -0.47642 +155 LEU 182 ALA 184 -1.13817 +156 LEU 182 LEU 185 -0.50605 +157 THR 183 LEU 185 -1.19994 +158 THR 183 GLU 186 -0.44679 +159 ALA 184 GLU 186 -1.09306 +160 ALA 184 THR 187 -0.55359 +161 LEU 185 THR 187 -1.29483 +162 LEU 185 ALA 188 -0.53761 +163 GLU 186 ALA 188 -1.06398 +164 GLU 186 LEU 189 -0.35199 +165 THR 187 LEU 189 -1.08428 +166 ALA 188 LYS 190 -0.72056 +167 ASP 193 ALA 195 -1.09394 +168 ASP 193 ALA 196 -0.41955 +169 LYS 194 ALA 196 -1.09617 +170 LYS 194 ILE 197 -0.57558 +171 ALA 195 ILE 197 -1.37016 +172 ALA 195 GLU 198 -0.78730 +173 ALA 196 GLU 198 -1.34456 +174 ALA 196 ALA 199 -0.38793 +175 ILE 197 ALA 199 -0.76205 +176 ILE 197 LYS 200 -0.38234 +177 GLU 198 LYS 200 -1.02038 +178 GLU 198 MET 201 -0.37078 +179 ALA 199 MET 201 -0.90313 +180 ALA 199 GLN 202 -0.44649 +181 LYS 200 GLN 202 -1.85561 +182 LYS 200 GLU 203 -0.59295 +183 MET 201 GLU 203 -1.15080 +184 MET 201 LEU 204 -0.51765 +185 GLN 202 LEU 204 -1.44424 +186 GLN 202 ALA 205 -0.69800 +187 GLU 203 ALA 205 -1.32879 +188 GLU 203 GLN 206 -0.38269 +189 LEU 204 GLN 206 -0.90427 +190 LEU 204 VAL 207 -0.37128 +191 ALA 205 VAL 207 -0.67660 +192 SER 208 LYS 210 -0.94303 +193 SER 208 LEU 211 -0.36911 +194 GLN 209 LEU 211 -0.82392 +195 GLN 209 MET 212 -0.34648 +196 LYS 210 MET 212 -1.21484 +197 LYS 210 GLU 213 -0.46914 +198 LEU 211 GLU 213 -1.22694 +199 LEU 211 ILE 214 -0.65461 +200 MET 212 ILE 214 -1.26060 +201 MET 212 ALA 215 -0.56959 +202 GLU 213 ALA 215 -0.95926 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.384764068441649 1 + roznica 0.385518504626480 1 + roznica 0.386262162857268 1 + roznica 0.386994009306032 1 + roznica 0.387712990061471 1 + roznica 0.388418033342642 1 + roznica 0.389108052207069 1 + roznica 0.389781947746896 1 + roznica 0.390438612736001 1 + roznica 0.391076935694266 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 ILE 114 SER 117 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ILE 197 ALA 199 +354 ILE 197 LYS 200 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 LYS 200 LEU 204 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.666373347277 + VDW energy between peptide-group centers: -385.566637844084 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.59246 + 2 VAL 7 ASN 28 -0.60719 + 3 VAL 7 THR 29 -0.59517 + 4 PRO 9 LYS 27 -0.38283 + 5 LEU 10 ALA 26 -0.46201 + 6 LEU 10 GLN 55 -0.48774 + 7 SER 11 ILE 25 -0.73886 + 8 SER 11 GLN 55 -0.92336 + 9 LEU 12 THR 23 -0.48001 + 10 LEU 12 LEU 24 -0.37539 + 11 LEU 12 LEU 54 -0.65976 + 12 GLY 13 MET 21 -0.31129 + 13 GLY 13 THR 22 -0.39842 + 14 GLY 13 VAL 53 -0.54656 + 15 ILE 14 MET 21 -0.41263 + 16 GLU 15 GLY 19 -0.48292 + 17 GLU 15 VAL 20 -0.78668 + 18 THR 16 GLY 18 -1.32205 + 19 THR 16 LEU 221 -0.32411 + 20 GLY 19 ARG 60 -0.67705 + 21 VAL 20 LYS 59 -0.45300 + 22 VAL 20 ARG 60 -0.62101 + 23 ALA 26 ASN 28 -0.53204 + 24 PRO 32 ILE 91 -0.34940 + 25 THR 33 ASP 90 -0.46454 + 26 LYS 34 THR 88 -0.31977 + 27 LYS 34 PHE 89 -0.44438 + 28 HIS 35 THR 88 -0.44751 + 29 SER 36 VAL 87 -0.43693 + 30 PHE 39 ARG 219 -0.89354 + 31 THR 41 ARG 80 -0.31806 + 32 THR 41 LEU 220 -0.30628 + 33 ALA 42 ARG 80 -0.33788 + 34 GLU 43 ASN 45 -0.63311 + 35 GLU 43 PRO 79 -0.81187 + 36 ASP 44 ALA 78 -0.30065 + 37 SER 47 ASP 73 -0.31926 + 38 SER 47 GLY 74 -0.37559 + 39 ALA 48 LEU 72 -0.42767 + 40 VAL 49 THR 223 -0.80175 + 41 SER 50 PHE 70 -0.67297 + 42 ILE 51 GLN 69 -0.84790 + 43 HIS 52 GLY 68 -0.64123 + 44 VAL 53 SER 66 -0.92072 + 45 LEU 54 ASN 64 -0.33914 + 46 LEU 54 LYS 65 -0.57620 + 47 GLN 55 ASN 64 -0.31477 + 48 ARG 60 ALA 62 -0.94872 + 49 ALA 61 ASP 63 -0.84599 + 50 ILE 85 ALA 101 -0.50999 + 51 ILE 85 LYS 102 -0.32283 + 52 GLU 86 ALA 101 -0.30196 + 53 PHE 89 HIS 98 -0.43773 + 54 ASP 90 LEU 97 -0.70190 + 55 ILE 91 GLY 95 -0.48750 + 56 ILE 91 ILE 96 -0.42852 + 57 ASP 92 ASP 94 -0.95375 + 58 ILE 96 ILE 114 -0.35492 + 59 LEU 97 THR 113 -0.50829 + 60 HIS 98 ILE 112 -0.54955 + 61 VAL 99 LYS 111 -0.49046 + 62 SER 100 GLU 109 -0.42285 + 63 SER 100 GLN 110 -0.52080 + 64 ALA 101 LYS 108 -0.34219 + 65 ALA 101 GLU 109 -0.30576 + 66 LYS 102 GLY 107 -0.55582 + 67 ASP 103 ASN 105 -0.71400 + 68 LYS 115 SER 117 -0.88514 + 69 LEU 120 GLU 124 -0.44791 + 70 ASN 121 ASP 123 -1.09975 + 71 ASN 121 GLU 124 -0.69452 + 72 GLU 122 GLU 124 -1.75470 + 73 GLU 122 ILE 125 -0.54276 + 74 ASP 123 ILE 125 -0.96200 + 75 ASP 123 GLN 126 -0.42202 + 76 GLU 124 GLN 126 -1.31927 + 77 GLU 124 LYS 127 -0.65743 + 78 ILE 125 LYS 127 -1.71820 + 79 ILE 125 MET 128 -0.42465 + 80 GLN 126 MET 128 -1.33575 + 81 GLN 126 VAL 129 -0.67738 + 82 LYS 127 VAL 129 -1.38192 + 83 LYS 127 ARG 130 -0.46865 + 84 MET 128 ARG 130 -0.72343 + 85 MET 128 ASP 131 -0.41321 + 86 VAL 129 ASP 131 -1.10307 + 87 ASP 131 GLU 133 -1.25048 + 88 ASP 131 ALA 134 -0.41274 + 89 ALA 132 ALA 134 -0.84811 + 90 ALA 132 ASN 135 -0.65459 + 91 GLU 133 ASN 135 -1.84801 + 92 ASN 135 GLU 137 -1.08427 + 93 ASN 135 ALA 138 -0.46456 + 94 ALA 136 ALA 138 -1.09592 + 95 ALA 136 ASP 139 -0.56842 + 96 GLU 137 ASP 139 -2.09867 + 97 GLU 137 ARG 140 -0.70908 + 98 ALA 138 ARG 140 -1.25195 + 99 ALA 138 LYS 141 -0.62062 +100 ASP 139 LYS 141 -1.17161 +101 ASP 139 PHE 142 -0.34925 +102 ARG 140 PHE 142 -0.63762 +103 ARG 140 GLU 143 -0.43317 +104 LYS 141 GLU 143 -1.44333 +105 LYS 141 GLU 144 -0.40350 +106 PHE 142 GLU 144 -0.85598 +107 PHE 142 LEU 145 -0.40643 +108 GLU 143 LEU 145 -1.68754 +109 GLU 143 VAL 146 -0.43243 +110 GLU 144 VAL 146 -0.71464 +111 GLU 144 GLN 147 -0.37572 +112 LEU 145 GLN 147 -1.19824 +113 LEU 145 THR 148 -0.37406 +114 VAL 146 THR 148 -0.67815 +115 VAL 146 ARG 149 -0.42070 +116 GLN 147 ARG 149 -1.13238 +117 GLN 147 ASN 150 -0.44123 +118 THR 148 ASN 150 -0.89118 +119 THR 148 GLN 151 -0.32608 +120 ARG 149 GLN 151 -1.64029 +121 ARG 149 GLY 152 -0.55533 +122 ASN 150 GLY 152 -1.13259 +123 ASN 150 ASP 153 -0.35572 +124 GLN 151 ASP 153 -1.10259 +125 GLN 151 HIS 154 -0.55457 +126 GLY 152 HIS 154 -1.83384 +127 GLY 152 LEU 155 -0.76112 +128 ASP 153 LEU 155 -1.27434 +129 ASP 153 LEU 156 -0.54141 +130 HIS 154 LEU 156 -1.03801 +131 HIS 154 HIS 157 -0.52459 +132 LEU 155 HIS 157 -0.94582 +133 LEU 155 SER 158 -0.50008 +134 LEU 156 SER 158 -0.99242 +135 LEU 156 THR 159 -0.56639 +136 HIS 157 THR 159 -1.02455 +137 SER 158 LYS 161 -0.31510 +138 THR 159 LYS 161 -1.16281 +139 THR 159 GLN 162 -0.30433 +140 ARG 160 GLN 162 -0.52623 +141 LYS 161 VAL 163 -1.51679 +142 LYS 161 GLU 164 -0.41630 +143 GLN 162 GLU 164 -0.76111 +144 GLN 162 GLU 165 -0.31041 +145 VAL 163 GLU 165 -1.11623 +146 VAL 163 ALA 166 -0.46798 +147 GLU 164 ALA 166 -1.41861 +148 ALA 166 ASP 168 -1.04268 +149 ALA 166 LYS 169 -0.48454 +150 GLY 167 LYS 169 -0.72358 +151 PRO 171 ASP 173 -1.24233 +152 PRO 171 ASP 174 -0.63505 +153 ALA 172 ASP 174 -1.33145 +154 ALA 172 LYS 175 -0.45253 +155 ASP 173 LYS 175 -0.85023 +156 ASP 174 THR 176 -0.80119 +157 LYS 175 ALA 177 -0.79847 +158 LYS 175 ILE 178 -0.40399 +159 THR 176 ILE 178 -1.02741 +160 THR 176 GLU 179 -0.40849 +161 ALA 177 GLU 179 -1.00455 +162 ALA 177 SER 180 -0.55207 +163 ILE 178 SER 180 -1.41340 +164 ILE 178 ALA 181 -0.61736 +165 GLU 179 ALA 181 -1.01950 +166 GLU 179 LEU 182 -0.39538 +167 SER 180 LEU 182 -1.00442 +168 SER 180 THR 183 -0.40543 +169 ALA 181 THR 183 -1.10366 +170 ALA 181 ALA 184 -0.47876 +171 LEU 182 ALA 184 -1.13942 +172 LEU 182 LEU 185 -0.50665 +173 THR 183 LEU 185 -1.20313 +174 THR 183 GLU 186 -0.45037 +175 ALA 184 GLU 186 -1.10755 +176 ALA 184 THR 187 -0.55705 +177 LEU 185 THR 187 -1.29560 +178 LEU 185 ALA 188 -0.53922 +179 GLU 186 ALA 188 -1.06577 +180 GLU 186 LEU 189 -0.35183 +181 THR 187 LEU 189 -1.08350 +182 ALA 188 LYS 190 -0.72472 +183 ASP 193 ALA 195 -1.09130 +184 ASP 193 ALA 196 -0.41696 +185 LYS 194 ALA 196 -1.08350 +186 LYS 194 ILE 197 -0.57344 +187 ALA 195 ILE 197 -1.37731 +188 ALA 195 GLU 198 -0.80010 +189 ALA 196 GLU 198 -1.35730 +190 ALA 196 ALA 199 -0.39385 +191 ILE 197 ALA 199 -0.77117 +192 ILE 197 LYS 200 -0.37768 +193 GLU 198 LYS 200 -0.98125 +194 GLU 198 MET 201 -0.36375 +195 ALA 199 MET 201 -0.91176 +196 ALA 199 GLN 202 -0.44234 +197 LYS 200 GLN 202 -1.87327 +198 LYS 200 GLU 203 -0.59986 +199 MET 201 GLU 203 -1.16830 +200 MET 201 LEU 204 -0.52095 +201 GLN 202 LEU 204 -1.45184 +202 GLN 202 ALA 205 -0.69850 +203 GLU 203 ALA 205 -1.32640 +204 GLU 203 GLN 206 -0.38310 +205 LEU 204 GLN 206 -0.91012 +206 LEU 204 VAL 207 -0.36869 +207 ALA 205 VAL 207 -0.67283 +208 SER 208 LYS 210 -0.94853 +209 SER 208 LEU 211 -0.37026 +210 GLN 209 LEU 211 -0.82555 +211 GLN 209 MET 212 -0.34620 +212 LYS 210 MET 212 -1.20773 +213 LYS 210 GLU 213 -0.47055 +214 LEU 211 GLU 213 -1.24007 +215 LEU 211 ILE 214 -0.66481 +216 MET 212 ILE 214 -1.27146 +217 MET 212 ALA 215 -0.57338 +218 GLU 213 ALA 215 -0.95780 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.59246 + 2 VAL 7 ASN 28 -0.60719 + 3 PRO 9 LYS 27 -0.38283 + 4 LEU 10 ALA 26 -0.46201 + 5 SER 11 ILE 25 -0.73886 + 6 SER 11 GLN 55 -0.92336 + 7 LEU 12 THR 23 -0.48001 + 8 LEU 12 LEU 54 -0.65976 + 9 GLY 13 THR 22 -0.39842 + 10 GLY 13 VAL 53 -0.54656 + 11 ILE 14 MET 21 -0.41263 + 12 GLU 15 VAL 20 -0.78668 + 13 THR 16 GLY 18 -1.32205 + 14 THR 16 LEU 221 -0.32411 + 15 GLY 19 ARG 60 -0.67705 + 16 VAL 20 LYS 59 -0.45300 + 17 ALA 26 ASN 28 -0.53204 + 18 PRO 32 ILE 91 -0.34940 + 19 THR 33 ASP 90 -0.46454 + 20 LYS 34 PHE 89 -0.44438 + 21 HIS 35 THR 88 -0.44751 + 22 SER 36 VAL 87 -0.43693 + 23 PHE 39 ARG 219 -0.89354 + 24 THR 41 LEU 220 -0.30628 + 25 ALA 42 ARG 80 -0.33788 + 26 GLU 43 ASN 45 -0.63311 + 27 GLU 43 PRO 79 -0.81187 + 28 ASP 44 ALA 78 -0.30065 + 29 SER 47 GLY 74 -0.37559 + 30 ALA 48 LEU 72 -0.42767 + 31 VAL 49 THR 223 -0.80175 + 32 SER 50 PHE 70 -0.67297 + 33 ILE 51 GLN 69 -0.84790 + 34 HIS 52 GLY 68 -0.64123 + 35 VAL 53 SER 66 -0.92072 + 36 LEU 54 LYS 65 -0.57620 + 37 GLN 55 ASN 64 -0.31477 + 38 ARG 60 ALA 62 -0.94872 + 39 ALA 61 ASP 63 -0.84599 + 40 ILE 85 ALA 101 -0.50999 + 41 PHE 89 HIS 98 -0.43773 + 42 ASP 90 LEU 97 -0.70190 + 43 ILE 91 GLY 95 -0.48750 + 44 ASP 92 ASP 94 -0.95375 + 45 ILE 96 ILE 114 -0.35492 + 46 LEU 97 THR 113 -0.50829 + 47 HIS 98 ILE 112 -0.54955 + 48 VAL 99 LYS 111 -0.49046 + 49 SER 100 GLN 110 -0.52080 + 50 ALA 101 LYS 108 -0.34219 + 51 LYS 102 GLY 107 -0.55582 + 52 ASP 103 ASN 105 -0.71400 + 53 LYS 115 SER 117 -0.88514 + 54 LEU 120 GLU 124 -0.44791 + 55 ASN 121 ASP 123 -1.09975 + 56 ASN 121 GLU 124 -0.69452 + 57 GLU 122 GLU 124 -1.75470 + 58 GLU 122 ILE 125 -0.54276 + 59 ASP 123 ILE 125 -0.96200 + 60 ASP 123 GLN 126 -0.42202 + 61 GLU 124 GLN 126 -1.31927 + 62 GLU 124 LYS 127 -0.65743 + 63 ILE 125 LYS 127 -1.71820 + 64 ILE 125 MET 128 -0.42465 + 65 GLN 126 MET 128 -1.33575 + 66 GLN 126 VAL 129 -0.67738 + 67 LYS 127 VAL 129 -1.38192 + 68 LYS 127 ARG 130 -0.46865 + 69 MET 128 ARG 130 -0.72343 + 70 MET 128 ASP 131 -0.41321 + 71 VAL 129 ASP 131 -1.10307 + 72 ASP 131 GLU 133 -1.25048 + 73 ASP 131 ALA 134 -0.41274 + 74 ALA 132 ALA 134 -0.84811 + 75 ALA 132 ASN 135 -0.65459 + 76 GLU 133 ASN 135 -1.84801 + 77 ASN 135 GLU 137 -1.08427 + 78 ASN 135 ALA 138 -0.46456 + 79 ALA 136 ALA 138 -1.09592 + 80 ALA 136 ASP 139 -0.56842 + 81 GLU 137 ASP 139 -2.09867 + 82 GLU 137 ARG 140 -0.70908 + 83 ALA 138 ARG 140 -1.25195 + 84 ALA 138 LYS 141 -0.62062 + 85 ASP 139 LYS 141 -1.17161 + 86 ASP 139 PHE 142 -0.34925 + 87 ARG 140 PHE 142 -0.63762 + 88 ARG 140 GLU 143 -0.43317 + 89 LYS 141 GLU 143 -1.44333 + 90 LYS 141 GLU 144 -0.40350 + 91 PHE 142 GLU 144 -0.85598 + 92 PHE 142 LEU 145 -0.40643 + 93 GLU 143 LEU 145 -1.68754 + 94 GLU 143 VAL 146 -0.43243 + 95 GLU 144 VAL 146 -0.71464 + 96 GLU 144 GLN 147 -0.37572 + 97 LEU 145 GLN 147 -1.19824 + 98 LEU 145 THR 148 -0.37406 + 99 VAL 146 THR 148 -0.67815 +100 VAL 146 ARG 149 -0.42070 +101 GLN 147 ARG 149 -1.13238 +102 GLN 147 ASN 150 -0.44123 +103 THR 148 ASN 150 -0.89118 +104 THR 148 GLN 151 -0.32608 +105 ARG 149 GLN 151 -1.64029 +106 ARG 149 GLY 152 -0.55533 +107 ASN 150 GLY 152 -1.13259 +108 ASN 150 ASP 153 -0.35572 +109 GLN 151 ASP 153 -1.10259 +110 GLN 151 HIS 154 -0.55457 +111 GLY 152 HIS 154 -1.83384 +112 GLY 152 LEU 155 -0.76112 +113 ASP 153 LEU 155 -1.27434 +114 ASP 153 LEU 156 -0.54141 +115 HIS 154 LEU 156 -1.03801 +116 HIS 154 HIS 157 -0.52459 +117 LEU 155 HIS 157 -0.94582 +118 LEU 155 SER 158 -0.50008 +119 LEU 156 SER 158 -0.99242 +120 LEU 156 THR 159 -0.56639 +121 HIS 157 THR 159 -1.02455 +122 SER 158 LYS 161 -0.31510 +123 THR 159 LYS 161 -1.16281 +124 THR 159 GLN 162 -0.30433 +125 ARG 160 GLN 162 -0.52623 +126 LYS 161 VAL 163 -1.51679 +127 LYS 161 GLU 164 -0.41630 +128 GLN 162 GLU 164 -0.76111 +129 GLN 162 GLU 165 -0.31041 +130 VAL 163 GLU 165 -1.11623 +131 VAL 163 ALA 166 -0.46798 +132 GLU 164 ALA 166 -1.41861 +133 ALA 166 ASP 168 -1.04268 +134 ALA 166 LYS 169 -0.48454 +135 GLY 167 LYS 169 -0.72358 +136 PRO 171 ASP 173 -1.24233 +137 PRO 171 ASP 174 -0.63505 +138 ALA 172 ASP 174 -1.33145 +139 ALA 172 LYS 175 -0.45253 +140 ASP 173 LYS 175 -0.85023 +141 ASP 174 THR 176 -0.80119 +142 LYS 175 ALA 177 -0.79847 +143 LYS 175 ILE 178 -0.40399 +144 THR 176 ILE 178 -1.02741 +145 THR 176 GLU 179 -0.40849 +146 ALA 177 GLU 179 -1.00455 +147 ALA 177 SER 180 -0.55207 +148 ILE 178 SER 180 -1.41340 +149 ILE 178 ALA 181 -0.61736 +150 GLU 179 ALA 181 -1.01950 +151 GLU 179 LEU 182 -0.39538 +152 SER 180 LEU 182 -1.00442 +153 SER 180 THR 183 -0.40543 +154 ALA 181 THR 183 -1.10366 +155 ALA 181 ALA 184 -0.47876 +156 LEU 182 ALA 184 -1.13942 +157 LEU 182 LEU 185 -0.50665 +158 THR 183 LEU 185 -1.20313 +159 THR 183 GLU 186 -0.45037 +160 ALA 184 GLU 186 -1.10755 +161 ALA 184 THR 187 -0.55705 +162 LEU 185 THR 187 -1.29560 +163 LEU 185 ALA 188 -0.53922 +164 GLU 186 ALA 188 -1.06577 +165 GLU 186 LEU 189 -0.35183 +166 THR 187 LEU 189 -1.08350 +167 ALA 188 LYS 190 -0.72472 +168 ASP 193 ALA 195 -1.09130 +169 ASP 193 ALA 196 -0.41696 +170 LYS 194 ALA 196 -1.08350 +171 LYS 194 ILE 197 -0.57344 +172 ALA 195 ILE 197 -1.37731 +173 ALA 195 GLU 198 -0.80010 +174 ALA 196 GLU 198 -1.35730 +175 ALA 196 ALA 199 -0.39385 +176 ILE 197 ALA 199 -0.77117 +177 ILE 197 LYS 200 -0.37768 +178 GLU 198 LYS 200 -0.98125 +179 GLU 198 MET 201 -0.36375 +180 ALA 199 MET 201 -0.91176 +181 ALA 199 GLN 202 -0.44234 +182 LYS 200 GLN 202 -1.87327 +183 LYS 200 GLU 203 -0.59986 +184 MET 201 GLU 203 -1.16830 +185 MET 201 LEU 204 -0.52095 +186 GLN 202 LEU 204 -1.45184 +187 GLN 202 ALA 205 -0.69850 +188 GLU 203 ALA 205 -1.32640 +189 GLU 203 GLN 206 -0.38310 +190 LEU 204 GLN 206 -0.91012 +191 LEU 204 VAL 207 -0.36869 +192 ALA 205 VAL 207 -0.67283 +193 SER 208 LYS 210 -0.94853 +194 SER 208 LEU 211 -0.37026 +195 GLN 209 LEU 211 -0.82555 +196 GLN 209 MET 212 -0.34620 +197 LYS 210 MET 212 -1.20773 +198 LYS 210 GLU 213 -0.47055 +199 LEU 211 GLU 213 -1.24007 +200 LEU 211 ILE 214 -0.66481 +201 MET 212 ILE 214 -1.27146 +202 MET 212 ALA 215 -0.57338 +203 GLU 213 ALA 215 -0.95780 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.391695806116855 1 + roznica 0.392294116859848 1 + roznica 0.392870771547668 1 + roznica 0.393424689012754 1 + roznica 0.393954808672861 1 + roznica 0.394460095965475 1 + roznica 0.394939547790166 1 + roznica 0.395392197856205 1 + roznica 0.395817121882394 1 + roznica 0.396213442556892 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 PRO 79 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 ILE 114 SER 117 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 ASP 123 LYS 127 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 143 GLN 147 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 LYS 200 LEU 204 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.977817641972 + VDW energy between peptide-group centers: -383.109889326726 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.58388 + 2 VAL 7 ASN 28 -0.59953 + 3 VAL 7 THR 29 -0.59056 + 4 PRO 9 LYS 27 -0.37975 + 5 LEU 10 ALA 26 -0.46550 + 6 LEU 10 GLN 55 -0.48655 + 7 SER 11 ILE 25 -0.73443 + 8 SER 11 GLN 55 -0.92277 + 9 LEU 12 THR 23 -0.47912 + 10 LEU 12 LEU 24 -0.37703 + 11 LEU 12 LEU 54 -0.66302 + 12 GLY 13 MET 21 -0.31720 + 13 GLY 13 THR 22 -0.40763 + 14 GLY 13 VAL 53 -0.54941 + 15 ILE 14 MET 21 -0.41400 + 16 GLU 15 GLY 19 -0.48188 + 17 GLU 15 VAL 20 -0.78159 + 18 THR 16 GLY 18 -1.30794 + 19 THR 16 LEU 221 -0.32629 + 20 GLY 19 ARG 60 -0.67427 + 21 VAL 20 LYS 59 -0.45515 + 22 VAL 20 ARG 60 -0.61537 + 23 ALA 26 ASN 28 -0.53172 + 24 PRO 32 ILE 91 -0.34731 + 25 THR 33 ASP 90 -0.46199 + 26 LYS 34 THR 88 -0.31600 + 27 LYS 34 PHE 89 -0.43985 + 28 HIS 35 THR 88 -0.44523 + 29 SER 36 VAL 87 -0.44131 + 30 PHE 39 ARG 219 -0.89040 + 31 THR 41 ARG 80 -0.31791 + 32 THR 41 LEU 220 -0.31774 + 33 ALA 42 ARG 80 -0.34753 + 34 GLU 43 ASN 45 -0.63723 + 35 GLU 43 PRO 79 -0.84315 + 36 ASP 44 ALA 78 -0.30247 + 37 SER 47 ASP 73 -0.31946 + 38 SER 47 GLY 74 -0.37790 + 39 ALA 48 LEU 72 -0.43356 + 40 VAL 49 THR 223 -0.80427 + 41 SER 50 PHE 70 -0.67258 + 42 ILE 51 GLN 69 -0.84488 + 43 HIS 52 GLY 68 -0.63610 + 44 VAL 53 SER 66 -0.91039 + 45 LEU 54 ASN 64 -0.33659 + 46 LEU 54 LYS 65 -0.57146 + 47 GLN 55 ASN 64 -0.31560 + 48 ARG 60 ALA 62 -0.94801 + 49 ALA 61 ASP 63 -0.84414 + 50 ILE 85 ALA 101 -0.50359 + 51 ILE 85 LYS 102 -0.31933 + 52 GLU 86 ALA 101 -0.30829 + 53 PHE 89 HIS 98 -0.43678 + 54 ASP 90 LEU 97 -0.70361 + 55 ILE 91 GLY 95 -0.48814 + 56 ILE 91 ILE 96 -0.42792 + 57 ASP 92 ASP 94 -0.95351 + 58 ILE 96 ILE 114 -0.35425 + 59 LEU 97 THR 113 -0.51000 + 60 HIS 98 ILE 112 -0.54668 + 61 VAL 99 LYS 111 -0.49003 + 62 SER 100 GLU 109 -0.42127 + 63 SER 100 GLN 110 -0.52797 + 64 ALA 101 LYS 108 -0.34004 + 65 ALA 101 GLU 109 -0.30691 + 66 LYS 102 GLY 107 -0.54642 + 67 ASP 103 ASN 105 -0.72573 + 68 LYS 115 SER 117 -0.88797 + 69 LEU 120 GLU 124 -0.45889 + 70 ASN 121 ASP 123 -1.10718 + 71 ASN 121 GLU 124 -0.72460 + 72 GLU 122 GLU 124 -1.83074 + 73 GLU 122 ILE 125 -0.55017 + 74 ASP 123 ILE 125 -0.94470 + 75 ASP 123 GLN 126 -0.41191 + 76 GLU 124 GLN 126 -1.25157 + 77 GLU 124 LYS 127 -0.65560 + 78 ILE 125 LYS 127 -1.77435 + 79 ILE 125 MET 128 -0.42561 + 80 GLN 126 MET 128 -1.36093 + 81 GLN 126 VAL 129 -0.68531 + 82 LYS 127 VAL 129 -1.32515 + 83 LYS 127 ARG 130 -0.45675 + 84 MET 128 ARG 130 -0.71012 + 85 MET 128 ASP 131 -0.41142 + 86 VAL 129 ASP 131 -1.10826 + 87 ASP 131 GLU 133 -1.19716 + 88 ASP 131 ALA 134 -0.40244 + 89 ALA 132 ALA 134 -0.82946 + 90 ALA 132 ASN 135 -0.67317 + 91 GLU 133 ASN 135 -1.96549 + 92 ASN 135 GLU 137 -1.05568 + 93 ASN 135 ALA 138 -0.45875 + 94 ALA 136 ALA 138 -1.08820 + 95 ALA 136 ASP 139 -0.57038 + 96 GLU 137 ASP 139 -2.16793 + 97 GLU 137 ARG 140 -0.72139 + 98 ALA 138 ARG 140 -1.24117 + 99 ALA 138 LYS 141 -0.62689 +100 ASP 139 LYS 141 -1.17847 +101 ASP 139 PHE 142 -0.34374 +102 ARG 140 PHE 142 -0.63096 +103 ARG 140 GLU 143 -0.42767 +104 LYS 141 GLU 143 -1.41225 +105 LYS 141 GLU 144 -0.40385 +106 PHE 142 GLU 144 -0.86121 +107 PHE 142 LEU 145 -0.40865 +108 GLU 143 LEU 145 -1.76183 +109 GLU 143 VAL 146 -0.43797 +110 GLU 144 VAL 146 -0.69955 +111 GLU 144 GLN 147 -0.37698 +112 LEU 145 GLN 147 -1.21228 +113 LEU 145 THR 148 -0.36709 +114 VAL 146 THR 148 -0.67157 +115 VAL 146 ARG 149 -0.41244 +116 GLN 147 ARG 149 -1.09492 +117 GLN 147 ASN 150 -0.43400 +118 THR 148 ASN 150 -0.88492 +119 THR 148 GLN 151 -0.32349 +120 ARG 149 GLN 151 -1.71591 +121 ARG 149 GLY 152 -0.56859 +122 ASN 150 GLY 152 -1.12529 +123 ASN 150 ASP 153 -0.35255 +124 GLN 151 ASP 153 -1.09495 +125 GLN 151 HIS 154 -0.55172 +126 GLY 152 HIS 154 -1.84637 +127 GLY 152 LEU 155 -0.76353 +128 ASP 153 LEU 155 -1.28017 +129 ASP 153 LEU 156 -0.54467 +130 HIS 154 LEU 156 -1.03781 +131 HIS 154 HIS 157 -0.52413 +132 LEU 155 HIS 157 -0.94786 +133 LEU 155 SER 158 -0.49762 +134 LEU 156 SER 158 -0.98845 +135 LEU 156 THR 159 -0.56960 +136 HIS 157 THR 159 -1.02149 +137 SER 158 LYS 161 -0.30745 +138 THR 159 LYS 161 -1.14074 +139 THR 159 GLN 162 -0.30679 +140 ARG 160 GLN 162 -0.52489 +141 LYS 161 VAL 163 -1.59435 +142 LYS 161 GLU 164 -0.41979 +143 GLN 162 GLU 164 -0.71638 +144 GLN 162 GLU 165 -0.30286 +145 VAL 163 GLU 165 -1.09516 +146 VAL 163 ALA 166 -0.46441 +147 GLU 164 ALA 166 -1.43460 +148 ALA 166 ASP 168 -1.04939 +149 ALA 166 LYS 169 -0.49216 +150 GLY 167 LYS 169 -0.72836 +151 PRO 171 ASP 173 -1.24536 +152 PRO 171 ASP 174 -0.63881 +153 ALA 172 ASP 174 -1.33771 +154 ALA 172 LYS 175 -0.45216 +155 ASP 173 LYS 175 -0.84754 +156 ASP 174 THR 176 -0.79763 +157 LYS 175 ALA 177 -0.79968 +158 LYS 175 ILE 178 -0.40604 +159 THR 176 ILE 178 -1.03711 +160 THR 176 GLU 179 -0.41087 +161 ALA 177 GLU 179 -1.00615 +162 ALA 177 SER 180 -0.55497 +163 ILE 178 SER 180 -1.42305 +164 ILE 178 ALA 181 -0.61590 +165 GLU 179 ALA 181 -1.01875 +166 GLU 179 LEU 182 -0.39492 +167 SER 180 LEU 182 -1.00234 +168 SER 180 THR 183 -0.40606 +169 ALA 181 THR 183 -1.11500 +170 ALA 181 ALA 184 -0.48112 +171 LEU 182 ALA 184 -1.14416 +172 LEU 182 LEU 185 -0.50714 +173 THR 183 LEU 185 -1.20275 +174 THR 183 GLU 186 -0.45325 +175 ALA 184 GLU 186 -1.12214 +176 ALA 184 THR 187 -0.56207 +177 LEU 185 THR 187 -1.30384 +178 LEU 185 ALA 188 -0.54258 +179 GLU 186 ALA 188 -1.06938 +180 GLU 186 LEU 189 -0.35191 +181 THR 187 LEU 189 -1.07985 +182 ALA 188 LYS 190 -0.72687 +183 ASP 193 ALA 195 -1.08621 +184 ASP 193 ALA 196 -0.41533 +185 LYS 194 ALA 196 -1.07865 +186 LYS 194 ILE 197 -0.57225 +187 ALA 195 ILE 197 -1.38463 +188 ALA 195 GLU 198 -0.81043 +189 ALA 196 GLU 198 -1.36779 +190 ALA 196 ALA 199 -0.40056 +191 ILE 197 ALA 199 -0.78376 +192 ILE 197 LYS 200 -0.37490 +193 GLU 198 LYS 200 -0.95283 +194 GLU 198 MET 201 -0.35800 +195 ALA 199 MET 201 -0.91653 +196 ALA 199 GLN 202 -0.43742 +197 LYS 200 GLN 202 -1.88663 +198 LYS 200 GLU 203 -0.60441 +199 MET 201 GLU 203 -1.18521 +200 MET 201 LEU 204 -0.52576 +201 GLN 202 LEU 204 -1.46224 +202 GLN 202 ALA 205 -0.70038 +203 GLU 203 ALA 205 -1.32633 +204 GLU 203 GLN 206 -0.38327 +205 LEU 204 GLN 206 -0.91308 +206 LEU 204 VAL 207 -0.36612 +207 ALA 205 VAL 207 -0.66968 +208 SER 208 LYS 210 -0.95232 +209 SER 208 LEU 211 -0.37167 +210 GLN 209 LEU 211 -0.82979 +211 GLN 209 MET 212 -0.34676 +212 LYS 210 MET 212 -1.20025 +213 LYS 210 GLU 213 -0.47126 +214 LEU 211 GLU 213 -1.24928 +215 LEU 211 ILE 214 -0.67301 +216 MET 212 ILE 214 -1.27950 +217 MET 212 ALA 215 -0.57766 +218 GLU 213 ALA 215 -0.96023 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.58388 + 2 VAL 7 ASN 28 -0.59953 + 3 PRO 9 LYS 27 -0.37975 + 4 LEU 10 ALA 26 -0.46550 + 5 SER 11 ILE 25 -0.73443 + 6 SER 11 GLN 55 -0.92277 + 7 LEU 12 THR 23 -0.47912 + 8 LEU 12 LEU 54 -0.66302 + 9 GLY 13 THR 22 -0.40763 + 10 GLY 13 VAL 53 -0.54941 + 11 ILE 14 MET 21 -0.41400 + 12 GLU 15 VAL 20 -0.78159 + 13 THR 16 GLY 18 -1.30794 + 14 THR 16 LEU 221 -0.32629 + 15 GLY 19 ARG 60 -0.67427 + 16 VAL 20 LYS 59 -0.45515 + 17 ALA 26 ASN 28 -0.53172 + 18 PRO 32 ILE 91 -0.34731 + 19 THR 33 ASP 90 -0.46199 + 20 LYS 34 PHE 89 -0.43985 + 21 HIS 35 THR 88 -0.44523 + 22 SER 36 VAL 87 -0.44131 + 23 PHE 39 ARG 219 -0.89040 + 24 THR 41 LEU 220 -0.31774 + 25 ALA 42 ARG 80 -0.34753 + 26 GLU 43 ASN 45 -0.63723 + 27 GLU 43 PRO 79 -0.84315 + 28 ASP 44 ALA 78 -0.30247 + 29 SER 47 GLY 74 -0.37790 + 30 ALA 48 LEU 72 -0.43356 + 31 VAL 49 THR 223 -0.80427 + 32 SER 50 PHE 70 -0.67258 + 33 ILE 51 GLN 69 -0.84488 + 34 HIS 52 GLY 68 -0.63610 + 35 VAL 53 SER 66 -0.91039 + 36 LEU 54 LYS 65 -0.57146 + 37 GLN 55 ASN 64 -0.31560 + 38 ARG 60 ALA 62 -0.94801 + 39 ALA 61 ASP 63 -0.84414 + 40 ILE 85 ALA 101 -0.50359 + 41 PHE 89 HIS 98 -0.43678 + 42 ASP 90 LEU 97 -0.70361 + 43 ILE 91 GLY 95 -0.48814 + 44 ASP 92 ASP 94 -0.95351 + 45 ILE 96 ILE 114 -0.35425 + 46 LEU 97 THR 113 -0.51000 + 47 HIS 98 ILE 112 -0.54668 + 48 VAL 99 LYS 111 -0.49003 + 49 SER 100 GLN 110 -0.52797 + 50 ALA 101 LYS 108 -0.34004 + 51 LYS 102 GLY 107 -0.54642 + 52 ASP 103 ASN 105 -0.72573 + 53 LYS 115 SER 117 -0.88797 + 54 LEU 120 GLU 124 -0.45889 + 55 ASN 121 ASP 123 -1.10718 + 56 ASN 121 GLU 124 -0.72460 + 57 GLU 122 GLU 124 -1.83074 + 58 GLU 122 ILE 125 -0.55017 + 59 ASP 123 ILE 125 -0.94470 + 60 ASP 123 GLN 126 -0.41191 + 61 GLU 124 GLN 126 -1.25157 + 62 GLU 124 LYS 127 -0.65560 + 63 ILE 125 LYS 127 -1.77435 + 64 ILE 125 MET 128 -0.42561 + 65 GLN 126 MET 128 -1.36093 + 66 GLN 126 VAL 129 -0.68531 + 67 LYS 127 VAL 129 -1.32515 + 68 LYS 127 ARG 130 -0.45675 + 69 MET 128 ARG 130 -0.71012 + 70 MET 128 ASP 131 -0.41142 + 71 VAL 129 ASP 131 -1.10826 + 72 ASP 131 GLU 133 -1.19716 + 73 ASP 131 ALA 134 -0.40244 + 74 ALA 132 ALA 134 -0.82946 + 75 ALA 132 ASN 135 -0.67317 + 76 GLU 133 ASN 135 -1.96549 + 77 ASN 135 GLU 137 -1.05568 + 78 ASN 135 ALA 138 -0.45875 + 79 ALA 136 ALA 138 -1.08820 + 80 ALA 136 ASP 139 -0.57038 + 81 GLU 137 ASP 139 -2.16793 + 82 GLU 137 ARG 140 -0.72139 + 83 ALA 138 ARG 140 -1.24117 + 84 ALA 138 LYS 141 -0.62689 + 85 ASP 139 LYS 141 -1.17847 + 86 ASP 139 PHE 142 -0.34374 + 87 ARG 140 PHE 142 -0.63096 + 88 ARG 140 GLU 143 -0.42767 + 89 LYS 141 GLU 143 -1.41225 + 90 LYS 141 GLU 144 -0.40385 + 91 PHE 142 GLU 144 -0.86121 + 92 PHE 142 LEU 145 -0.40865 + 93 GLU 143 LEU 145 -1.76183 + 94 GLU 143 VAL 146 -0.43797 + 95 GLU 144 VAL 146 -0.69955 + 96 GLU 144 GLN 147 -0.37698 + 97 LEU 145 GLN 147 -1.21228 + 98 LEU 145 THR 148 -0.36709 + 99 VAL 146 THR 148 -0.67157 +100 VAL 146 ARG 149 -0.41244 +101 GLN 147 ARG 149 -1.09492 +102 GLN 147 ASN 150 -0.43400 +103 THR 148 ASN 150 -0.88492 +104 THR 148 GLN 151 -0.32349 +105 ARG 149 GLN 151 -1.71591 +106 ARG 149 GLY 152 -0.56859 +107 ASN 150 GLY 152 -1.12529 +108 ASN 150 ASP 153 -0.35255 +109 GLN 151 ASP 153 -1.09495 +110 GLN 151 HIS 154 -0.55172 +111 GLY 152 HIS 154 -1.84637 +112 GLY 152 LEU 155 -0.76353 +113 ASP 153 LEU 155 -1.28017 +114 ASP 153 LEU 156 -0.54467 +115 HIS 154 LEU 156 -1.03781 +116 HIS 154 HIS 157 -0.52413 +117 LEU 155 HIS 157 -0.94786 +118 LEU 155 SER 158 -0.49762 +119 LEU 156 SER 158 -0.98845 +120 LEU 156 THR 159 -0.56960 +121 HIS 157 THR 159 -1.02149 +122 SER 158 LYS 161 -0.30745 +123 THR 159 LYS 161 -1.14074 +124 THR 159 GLN 162 -0.30679 +125 ARG 160 GLN 162 -0.52489 +126 LYS 161 VAL 163 -1.59435 +127 LYS 161 GLU 164 -0.41979 +128 GLN 162 GLU 164 -0.71638 +129 GLN 162 GLU 165 -0.30286 +130 VAL 163 GLU 165 -1.09516 +131 VAL 163 ALA 166 -0.46441 +132 GLU 164 ALA 166 -1.43460 +133 ALA 166 ASP 168 -1.04939 +134 ALA 166 LYS 169 -0.49216 +135 GLY 167 LYS 169 -0.72836 +136 PRO 171 ASP 173 -1.24536 +137 PRO 171 ASP 174 -0.63881 +138 ALA 172 ASP 174 -1.33771 +139 ALA 172 LYS 175 -0.45216 +140 ASP 173 LYS 175 -0.84754 +141 ASP 174 THR 176 -0.79763 +142 LYS 175 ALA 177 -0.79968 +143 LYS 175 ILE 178 -0.40604 +144 THR 176 ILE 178 -1.03711 +145 THR 176 GLU 179 -0.41087 +146 ALA 177 GLU 179 -1.00615 +147 ALA 177 SER 180 -0.55497 +148 ILE 178 SER 180 -1.42305 +149 ILE 178 ALA 181 -0.61590 +150 GLU 179 ALA 181 -1.01875 +151 GLU 179 LEU 182 -0.39492 +152 SER 180 LEU 182 -1.00234 +153 SER 180 THR 183 -0.40606 +154 ALA 181 THR 183 -1.11500 +155 ALA 181 ALA 184 -0.48112 +156 LEU 182 ALA 184 -1.14416 +157 LEU 182 LEU 185 -0.50714 +158 THR 183 LEU 185 -1.20275 +159 THR 183 GLU 186 -0.45325 +160 ALA 184 GLU 186 -1.12214 +161 ALA 184 THR 187 -0.56207 +162 LEU 185 THR 187 -1.30384 +163 LEU 185 ALA 188 -0.54258 +164 GLU 186 ALA 188 -1.06938 +165 GLU 186 LEU 189 -0.35191 +166 THR 187 LEU 189 -1.07985 +167 ALA 188 LYS 190 -0.72687 +168 ASP 193 ALA 195 -1.08621 +169 ASP 193 ALA 196 -0.41533 +170 LYS 194 ALA 196 -1.07865 +171 LYS 194 ILE 197 -0.57225 +172 ALA 195 ILE 197 -1.38463 +173 ALA 195 GLU 198 -0.81043 +174 ALA 196 GLU 198 -1.36779 +175 ALA 196 ALA 199 -0.40056 +176 ILE 197 ALA 199 -0.78376 +177 ILE 197 LYS 200 -0.37490 +178 GLU 198 LYS 200 -0.95283 +179 GLU 198 MET 201 -0.35800 +180 ALA 199 MET 201 -0.91653 +181 ALA 199 GLN 202 -0.43742 +182 LYS 200 GLN 202 -1.88663 +183 LYS 200 GLU 203 -0.60441 +184 MET 201 GLU 203 -1.18521 +185 MET 201 LEU 204 -0.52576 +186 GLN 202 LEU 204 -1.46224 +187 GLN 202 ALA 205 -0.70038 +188 GLU 203 ALA 205 -1.32633 +189 GLU 203 GLN 206 -0.38327 +190 LEU 204 GLN 206 -0.91308 +191 LEU 204 VAL 207 -0.36612 +192 ALA 205 VAL 207 -0.66968 +193 SER 208 LYS 210 -0.95232 +194 SER 208 LEU 211 -0.37167 +195 GLN 209 LEU 211 -0.82979 +196 GLN 209 MET 212 -0.34676 +197 LYS 210 MET 212 -1.20025 +198 LYS 210 GLU 213 -0.47126 +199 LEU 211 GLU 213 -1.24928 +200 LEU 211 ILE 214 -0.67301 +201 MET 212 ILE 214 -1.27950 +202 MET 212 ALA 215 -0.57766 +203 GLU 213 ALA 215 -0.96023 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.396580186564564 1 + roznica 0.396916732271856 1 + roznica 0.397222369702775 1 + roznica 0.397496452057442 1 + roznica 0.397738398646698 1 + roznica 0.397947697374408 1 + roznica 0.398123906825509 1 + roznica 0.398266658081128 1 + roznica 0.398375656366600 1 +Velocities reset to random values, time 5.00 +Momenta zeroed out, time 5.00 + roznica 0.398446334030061 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 PRO 79 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 ILE 114 SER 117 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 ASP 123 LYS 127 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 143 GLN 147 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 LYS 200 LEU 204 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.171460571083 + VDW energy between peptide-group centers: -381.831007021835 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.57590 + 2 VAL 7 ASN 28 -0.59096 + 3 VAL 7 THR 29 -0.58653 + 4 PRO 9 LYS 27 -0.37655 + 5 LEU 10 ALA 26 -0.46839 + 6 LEU 10 GLN 55 -0.48657 + 7 SER 11 ILE 25 -0.72940 + 8 SER 11 GLN 55 -0.92110 + 9 LEU 12 THR 23 -0.47824 + 10 LEU 12 LEU 24 -0.37982 + 11 LEU 12 LEU 54 -0.66957 + 12 GLY 13 MET 21 -0.32372 + 13 GLY 13 THR 22 -0.41509 + 14 GLY 13 VAL 53 -0.55176 + 15 ILE 14 MET 21 -0.41329 + 16 GLU 15 GLY 19 -0.48044 + 17 GLU 15 VAL 20 -0.78216 + 18 THR 16 GLY 18 -1.29829 + 19 THR 16 LEU 221 -0.32647 + 20 GLY 19 ARG 60 -0.67369 + 21 VAL 20 LYS 59 -0.45574 + 22 VAL 20 ARG 60 -0.61022 + 23 ALA 26 ASN 28 -0.53261 + 24 PRO 32 ILE 91 -0.34667 + 25 THR 33 ASP 90 -0.46023 + 26 LYS 34 THR 88 -0.31261 + 27 LYS 34 PHE 89 -0.43643 + 28 HIS 35 THR 88 -0.44498 + 29 SER 36 VAL 87 -0.44504 + 30 PHE 39 ARG 219 -0.88527 + 31 THR 41 ARG 80 -0.31809 + 32 THR 41 LEU 220 -0.32853 + 33 ALA 42 ARG 80 -0.35035 + 34 GLU 43 ASN 45 -0.64535 + 35 GLU 43 PRO 79 -0.85066 + 36 ASP 44 ALA 78 -0.30371 + 37 SER 47 ASP 73 -0.31946 + 38 SER 47 GLY 74 -0.37897 + 39 ALA 48 LEU 72 -0.43899 + 40 VAL 49 THR 223 -0.80534 + 41 SER 50 PHE 70 -0.67539 + 42 ILE 51 GLN 69 -0.84384 + 43 HIS 52 GLY 68 -0.63053 + 44 VAL 53 SER 66 -0.89930 + 45 LEU 54 ASN 64 -0.33375 + 46 LEU 54 LYS 65 -0.56733 + 47 GLN 55 ASN 64 -0.31624 + 48 ARG 60 ALA 62 -0.94562 + 49 ALA 61 ASP 63 -0.84371 + 50 ILE 85 ALA 101 -0.49550 + 51 ILE 85 LYS 102 -0.31508 + 52 GLU 86 ALA 101 -0.31453 + 53 PHE 89 HIS 98 -0.43657 + 54 ASP 90 LEU 97 -0.70450 + 55 ILE 91 GLY 95 -0.48681 + 56 ILE 91 ILE 96 -0.42744 + 57 ASP 92 ASP 94 -0.94928 + 58 ILE 96 ILE 114 -0.35479 + 59 LEU 97 THR 113 -0.51102 + 60 HIS 98 ILE 112 -0.54530 + 61 VAL 99 LYS 111 -0.48792 + 62 SER 100 GLU 109 -0.41625 + 63 SER 100 GLN 110 -0.53725 + 64 ALA 101 LYS 108 -0.33865 + 65 ALA 101 GLU 109 -0.30679 + 66 LYS 102 GLY 107 -0.53613 + 67 ASP 103 ASN 105 -0.73305 + 68 LYS 115 SER 117 -0.88564 + 69 LEU 120 GLU 124 -0.46703 + 70 ASN 121 ASP 123 -1.11110 + 71 ASN 121 GLU 124 -0.74004 + 72 GLU 122 GLU 124 -1.86442 + 73 GLU 122 ILE 125 -0.55421 + 74 ASP 123 ILE 125 -0.93864 + 75 ASP 123 GLN 126 -0.40740 + 76 GLU 124 GLN 126 -1.20768 + 77 GLU 124 LYS 127 -0.65363 + 78 ILE 125 LYS 127 -1.81172 + 79 ILE 125 MET 128 -0.42652 + 80 GLN 126 MET 128 -1.37276 + 81 GLN 126 VAL 129 -0.68998 + 82 LYS 127 VAL 129 -1.29378 + 83 LYS 127 ARG 130 -0.44940 + 84 MET 128 ARG 130 -0.70239 + 85 MET 128 ASP 131 -0.40908 + 86 VAL 129 ASP 131 -1.10857 + 87 ASP 131 GLU 133 -1.17300 + 88 ASP 131 ALA 134 -0.39604 + 89 ALA 132 ALA 134 -0.81612 + 90 ALA 132 ASN 135 -0.67585 + 91 GLU 133 ASN 135 -2.00449 + 92 ASN 135 GLU 137 -1.05518 + 93 ASN 135 ALA 138 -0.45982 + 94 ALA 136 ALA 138 -1.08360 + 95 ALA 136 ASP 139 -0.56991 + 96 GLU 137 ASP 139 -2.18344 + 97 GLU 137 ARG 140 -0.72252 + 98 ALA 138 ARG 140 -1.23729 + 99 ALA 138 LYS 141 -0.63196 +100 ASP 139 LYS 141 -1.18612 +101 ASP 139 PHE 142 -0.34357 +102 ARG 140 PHE 142 -0.63334 +103 ARG 140 GLU 143 -0.42661 +104 LYS 141 GLU 143 -1.39047 +105 LYS 141 GLU 144 -0.40434 +106 PHE 142 GLU 144 -0.86418 +107 PHE 142 LEU 145 -0.40925 +108 GLU 143 LEU 145 -1.80418 +109 GLU 143 VAL 146 -0.44014 +110 GLU 144 VAL 146 -0.68808 +111 GLU 144 GLN 147 -0.37781 +112 LEU 145 GLN 147 -1.21977 +113 LEU 145 THR 148 -0.36225 +114 VAL 146 THR 148 -0.66607 +115 VAL 146 ARG 149 -0.40687 +116 GLN 147 ARG 149 -1.06995 +117 GLN 147 ASN 150 -0.42853 +118 THR 148 ASN 150 -0.87713 +119 THR 148 GLN 151 -0.32124 +120 ARG 149 GLN 151 -1.77418 +121 ARG 149 GLY 152 -0.57661 +122 ASN 150 GLY 152 -1.11614 +123 ASN 150 ASP 153 -0.34999 +124 GLN 151 ASP 153 -1.09063 +125 GLN 151 HIS 154 -0.54942 +126 GLY 152 HIS 154 -1.85485 +127 GLY 152 LEU 155 -0.76602 +128 ASP 153 LEU 155 -1.28651 +129 ASP 153 LEU 156 -0.54848 +130 HIS 154 LEU 156 -1.03994 +131 HIS 154 HIS 157 -0.52488 +132 LEU 155 HIS 157 -0.95312 +133 LEU 155 SER 158 -0.49556 +134 LEU 156 SER 158 -0.98233 +135 LEU 156 THR 159 -0.56796 +136 HIS 157 THR 159 -1.01877 +137 SER 158 LYS 161 -0.30566 +138 THR 159 LYS 161 -1.13374 +139 THR 159 GLN 162 -0.31086 +140 ARG 160 GLN 162 -0.52565 +141 LYS 161 VAL 163 -1.63936 +142 LYS 161 GLU 164 -0.42101 +143 GLN 162 GLU 164 -0.68592 +144 VAL 163 GLU 165 -1.08522 +145 VAL 163 ALA 166 -0.46124 +146 GLU 164 ALA 166 -1.43703 +147 ALA 166 ASP 168 -1.05473 +148 ALA 166 LYS 169 -0.49768 +149 GLY 167 LYS 169 -0.72978 +150 PRO 171 ASP 173 -1.24610 +151 PRO 171 ASP 174 -0.64185 +152 ALA 172 ASP 174 -1.34485 +153 ALA 172 LYS 175 -0.45190 +154 ASP 173 LYS 175 -0.84505 +155 ASP 174 THR 176 -0.79477 +156 LYS 175 ALA 177 -0.80346 +157 LYS 175 ILE 178 -0.40907 +158 THR 176 ILE 178 -1.04487 +159 THR 176 GLU 179 -0.41236 +160 ALA 177 GLU 179 -1.00752 +161 ALA 177 SER 180 -0.55540 +162 ILE 178 SER 180 -1.42265 +163 ILE 178 ALA 181 -0.61398 +164 GLU 179 ALA 181 -1.02429 +165 GLU 179 LEU 182 -0.39542 +166 SER 180 LEU 182 -1.00060 +167 SER 180 THR 183 -0.40723 +168 ALA 181 THR 183 -1.12434 +169 ALA 181 ALA 184 -0.48343 +170 LEU 182 ALA 184 -1.15235 +171 LEU 182 LEU 185 -0.50768 +172 THR 183 LEU 185 -1.20003 +173 THR 183 GLU 186 -0.45549 +174 ALA 184 GLU 186 -1.13501 +175 ALA 184 THR 187 -0.56811 +176 LEU 185 THR 187 -1.31834 +177 LEU 185 ALA 188 -0.54757 +178 GLU 186 ALA 188 -1.07526 +179 GLU 186 LEU 189 -0.35241 +180 THR 187 LEU 189 -1.07404 +181 ALA 188 LYS 190 -0.72692 +182 ASP 193 ALA 195 -1.07927 +183 ASP 193 ALA 196 -0.41488 +184 LYS 194 ALA 196 -1.08184 +185 LYS 194 ILE 197 -0.57239 +186 ALA 195 ILE 197 -1.39067 +187 ALA 195 GLU 198 -0.81643 +188 ALA 196 GLU 198 -1.37477 +189 ALA 196 ALA 199 -0.40760 +190 ILE 197 ALA 199 -0.79769 +191 ILE 197 LYS 200 -0.37475 +192 GLU 198 LYS 200 -0.94017 +193 GLU 198 MET 201 -0.35416 +194 ALA 199 MET 201 -0.91414 +195 ALA 199 GLN 202 -0.43207 +196 LYS 200 GLN 202 -1.88943 +197 LYS 200 GLU 203 -0.60524 +198 MET 201 GLU 203 -1.19996 +199 MET 201 LEU 204 -0.53194 +200 GLN 202 LEU 204 -1.47427 +201 GLN 202 ALA 205 -0.70408 +202 GLU 203 ALA 205 -1.33072 +203 GLU 203 GLN 206 -0.38313 +204 LEU 204 GLN 206 -0.91262 +205 LEU 204 VAL 207 -0.36395 +206 ALA 205 VAL 207 -0.66702 +207 SER 208 LYS 210 -0.95452 +208 SER 208 LEU 211 -0.37355 +209 GLN 209 LEU 211 -0.83686 +210 GLN 209 MET 212 -0.34814 +211 LYS 210 MET 212 -1.19351 +212 LYS 210 GLU 213 -0.47119 +213 LEU 211 GLU 213 -1.25400 +214 LEU 211 ILE 214 -0.67897 +215 MET 212 ILE 214 -1.28605 +216 MET 212 ALA 215 -0.58251 +217 GLU 213 ALA 215 -0.96599 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.57590 + 2 VAL 7 ASN 28 -0.59096 + 3 PRO 9 LYS 27 -0.37655 + 4 LEU 10 ALA 26 -0.46839 + 5 SER 11 ILE 25 -0.72940 + 6 SER 11 GLN 55 -0.92110 + 7 LEU 12 THR 23 -0.47824 + 8 LEU 12 LEU 54 -0.66957 + 9 GLY 13 THR 22 -0.41509 + 10 GLY 13 VAL 53 -0.55176 + 11 ILE 14 MET 21 -0.41329 + 12 GLU 15 VAL 20 -0.78216 + 13 THR 16 GLY 18 -1.29829 + 14 THR 16 LEU 221 -0.32647 + 15 GLY 19 ARG 60 -0.67369 + 16 VAL 20 LYS 59 -0.45574 + 17 ALA 26 ASN 28 -0.53261 + 18 PRO 32 ILE 91 -0.34667 + 19 THR 33 ASP 90 -0.46023 + 20 LYS 34 PHE 89 -0.43643 + 21 HIS 35 THR 88 -0.44498 + 22 SER 36 VAL 87 -0.44504 + 23 PHE 39 ARG 219 -0.88527 + 24 THR 41 LEU 220 -0.32853 + 25 ALA 42 ARG 80 -0.35035 + 26 GLU 43 ASN 45 -0.64535 + 27 GLU 43 PRO 79 -0.85066 + 28 ASP 44 ALA 78 -0.30371 + 29 SER 47 GLY 74 -0.37897 + 30 ALA 48 LEU 72 -0.43899 + 31 VAL 49 THR 223 -0.80534 + 32 SER 50 PHE 70 -0.67539 + 33 ILE 51 GLN 69 -0.84384 + 34 HIS 52 GLY 68 -0.63053 + 35 VAL 53 SER 66 -0.89930 + 36 LEU 54 LYS 65 -0.56733 + 37 GLN 55 ASN 64 -0.31624 + 38 ARG 60 ALA 62 -0.94562 + 39 ALA 61 ASP 63 -0.84371 + 40 ILE 85 ALA 101 -0.49550 + 41 PHE 89 HIS 98 -0.43657 + 42 ASP 90 LEU 97 -0.70450 + 43 ILE 91 GLY 95 -0.48681 + 44 ASP 92 ASP 94 -0.94928 + 45 ILE 96 ILE 114 -0.35479 + 46 LEU 97 THR 113 -0.51102 + 47 HIS 98 ILE 112 -0.54530 + 48 VAL 99 LYS 111 -0.48792 + 49 SER 100 GLN 110 -0.53725 + 50 ALA 101 LYS 108 -0.33865 + 51 LYS 102 GLY 107 -0.53613 + 52 ASP 103 ASN 105 -0.73305 + 53 LYS 115 SER 117 -0.88564 + 54 LEU 120 GLU 124 -0.46703 + 55 ASN 121 ASP 123 -1.11110 + 56 ASN 121 GLU 124 -0.74004 + 57 GLU 122 GLU 124 -1.86442 + 58 GLU 122 ILE 125 -0.55421 + 59 ASP 123 ILE 125 -0.93864 + 60 ASP 123 GLN 126 -0.40740 + 61 GLU 124 GLN 126 -1.20768 + 62 GLU 124 LYS 127 -0.65363 + 63 ILE 125 LYS 127 -1.81172 + 64 ILE 125 MET 128 -0.42652 + 65 GLN 126 MET 128 -1.37276 + 66 GLN 126 VAL 129 -0.68998 + 67 LYS 127 VAL 129 -1.29378 + 68 LYS 127 ARG 130 -0.44940 + 69 MET 128 ARG 130 -0.70239 + 70 MET 128 ASP 131 -0.40908 + 71 VAL 129 ASP 131 -1.10857 + 72 ASP 131 GLU 133 -1.17300 + 73 ASP 131 ALA 134 -0.39604 + 74 ALA 132 ALA 134 -0.81612 + 75 ALA 132 ASN 135 -0.67585 + 76 GLU 133 ASN 135 -2.00449 + 77 ASN 135 GLU 137 -1.05518 + 78 ASN 135 ALA 138 -0.45982 + 79 ALA 136 ALA 138 -1.08360 + 80 ALA 136 ASP 139 -0.56991 + 81 GLU 137 ASP 139 -2.18344 + 82 GLU 137 ARG 140 -0.72252 + 83 ALA 138 ARG 140 -1.23729 + 84 ALA 138 LYS 141 -0.63196 + 85 ASP 139 LYS 141 -1.18612 + 86 ASP 139 PHE 142 -0.34357 + 87 ARG 140 PHE 142 -0.63334 + 88 ARG 140 GLU 143 -0.42661 + 89 LYS 141 GLU 143 -1.39047 + 90 LYS 141 GLU 144 -0.40434 + 91 PHE 142 GLU 144 -0.86418 + 92 PHE 142 LEU 145 -0.40925 + 93 GLU 143 LEU 145 -1.80418 + 94 GLU 143 VAL 146 -0.44014 + 95 GLU 144 VAL 146 -0.68808 + 96 GLU 144 GLN 147 -0.37781 + 97 LEU 145 GLN 147 -1.21977 + 98 LEU 145 THR 148 -0.36225 + 99 VAL 146 THR 148 -0.66607 +100 VAL 146 ARG 149 -0.40687 +101 GLN 147 ARG 149 -1.06995 +102 GLN 147 ASN 150 -0.42853 +103 THR 148 ASN 150 -0.87713 +104 THR 148 GLN 151 -0.32124 +105 ARG 149 GLN 151 -1.77418 +106 ARG 149 GLY 152 -0.57661 +107 ASN 150 GLY 152 -1.11614 +108 ASN 150 ASP 153 -0.34999 +109 GLN 151 ASP 153 -1.09063 +110 GLN 151 HIS 154 -0.54942 +111 GLY 152 HIS 154 -1.85485 +112 GLY 152 LEU 155 -0.76602 +113 ASP 153 LEU 155 -1.28651 +114 ASP 153 LEU 156 -0.54848 +115 HIS 154 LEU 156 -1.03994 +116 HIS 154 HIS 157 -0.52488 +117 LEU 155 HIS 157 -0.95312 +118 LEU 155 SER 158 -0.49556 +119 LEU 156 SER 158 -0.98233 +120 LEU 156 THR 159 -0.56796 +121 HIS 157 THR 159 -1.01877 +122 SER 158 LYS 161 -0.30566 +123 THR 159 LYS 161 -1.13374 +124 THR 159 GLN 162 -0.31086 +125 ARG 160 GLN 162 -0.52565 +126 LYS 161 VAL 163 -1.63936 +127 LYS 161 GLU 164 -0.42101 +128 GLN 162 GLU 164 -0.68592 +129 VAL 163 GLU 165 -1.08522 +130 VAL 163 ALA 166 -0.46124 +131 GLU 164 ALA 166 -1.43703 +132 ALA 166 ASP 168 -1.05473 +133 ALA 166 LYS 169 -0.49768 +134 GLY 167 LYS 169 -0.72978 +135 PRO 171 ASP 173 -1.24610 +136 PRO 171 ASP 174 -0.64185 +137 ALA 172 ASP 174 -1.34485 +138 ALA 172 LYS 175 -0.45190 +139 ASP 173 LYS 175 -0.84505 +140 ASP 174 THR 176 -0.79477 +141 LYS 175 ALA 177 -0.80346 +142 LYS 175 ILE 178 -0.40907 +143 THR 176 ILE 178 -1.04487 +144 THR 176 GLU 179 -0.41236 +145 ALA 177 GLU 179 -1.00752 +146 ALA 177 SER 180 -0.55540 +147 ILE 178 SER 180 -1.42265 +148 ILE 178 ALA 181 -0.61398 +149 GLU 179 ALA 181 -1.02429 +150 GLU 179 LEU 182 -0.39542 +151 SER 180 LEU 182 -1.00060 +152 SER 180 THR 183 -0.40723 +153 ALA 181 THR 183 -1.12434 +154 ALA 181 ALA 184 -0.48343 +155 LEU 182 ALA 184 -1.15235 +156 LEU 182 LEU 185 -0.50768 +157 THR 183 LEU 185 -1.20003 +158 THR 183 GLU 186 -0.45549 +159 ALA 184 GLU 186 -1.13501 +160 ALA 184 THR 187 -0.56811 +161 LEU 185 THR 187 -1.31834 +162 LEU 185 ALA 188 -0.54757 +163 GLU 186 ALA 188 -1.07526 +164 GLU 186 LEU 189 -0.35241 +165 THR 187 LEU 189 -1.07404 +166 ALA 188 LYS 190 -0.72692 +167 ASP 193 ALA 195 -1.07927 +168 ASP 193 ALA 196 -0.41488 +169 LYS 194 ALA 196 -1.08184 +170 LYS 194 ILE 197 -0.57239 +171 ALA 195 ILE 197 -1.39067 +172 ALA 195 GLU 198 -0.81643 +173 ALA 196 GLU 198 -1.37477 +174 ALA 196 ALA 199 -0.40760 +175 ILE 197 ALA 199 -0.79769 +176 ILE 197 LYS 200 -0.37475 +177 GLU 198 LYS 200 -0.94017 +178 GLU 198 MET 201 -0.35416 +179 ALA 199 MET 201 -0.91414 +180 ALA 199 GLN 202 -0.43207 +181 LYS 200 GLN 202 -1.88943 +182 LYS 200 GLU 203 -0.60524 +183 MET 201 GLU 203 -1.19996 +184 MET 201 LEU 204 -0.53194 +185 GLN 202 LEU 204 -1.47427 +186 GLN 202 ALA 205 -0.70408 +187 GLU 203 ALA 205 -1.33072 +188 GLU 203 GLN 206 -0.38313 +189 LEU 204 GLN 206 -0.91262 +190 LEU 204 VAL 207 -0.36395 +191 ALA 205 VAL 207 -0.66702 +192 SER 208 LYS 210 -0.95452 +193 SER 208 LEU 211 -0.37355 +194 GLN 209 LEU 211 -0.83686 +195 GLN 209 MET 212 -0.34814 +196 LYS 210 MET 212 -1.19351 +197 LYS 210 GLU 213 -0.47119 +198 LEU 211 GLU 213 -1.25400 +199 LEU 211 ILE 214 -0.67897 +200 MET 212 ILE 214 -1.28605 +201 MET 212 ALA 215 -0.58251 +202 GLU 213 ALA 215 -0.96599 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.398443199912440 1 + roznica 0.398404704449403 1 + roznica 0.398330980268380 1 + roznica 0.398222270815917 1 + roznica 0.398078935073703 1 + roznica 0.397901447832237 1 + roznica 0.397690396003144 1 + roznica 0.397446472067011 1 + roznica 0.397170465759547 1 + roznica 0.396863254959710 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 ILE 114 SER 117 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 ASN 121 ILE 125 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 ASP 123 LYS 127 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 143 GLN 147 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 LYS 200 LEU 204 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.083374987308 + VDW energy between peptide-group centers: -382.465199945593 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.57755 + 2 VAL 7 ASN 28 -0.58833 + 3 VAL 7 THR 29 -0.58870 + 4 PRO 9 LYS 27 -0.37760 + 5 LEU 10 ALA 26 -0.46507 + 6 LEU 10 GLN 55 -0.48705 + 7 SER 11 ILE 25 -0.73761 + 8 SER 11 GLN 55 -0.92057 + 9 LEU 12 THR 23 -0.48008 + 10 LEU 12 LEU 24 -0.38173 + 11 LEU 12 LEU 54 -0.66717 + 12 GLY 13 MET 21 -0.32154 + 13 GLY 13 THR 22 -0.41297 + 14 GLY 13 VAL 53 -0.55445 + 15 ILE 14 MET 21 -0.41346 + 16 GLU 15 GLY 19 -0.47943 + 17 GLU 15 VAL 20 -0.77662 + 18 THR 16 GLY 18 -1.29555 + 19 THR 16 LEU 221 -0.32521 + 20 GLY 19 ARG 60 -0.67864 + 21 VAL 20 LYS 59 -0.45818 + 22 VAL 20 ARG 60 -0.61043 + 23 ALA 26 ASN 28 -0.53430 + 24 PRO 32 ILE 91 -0.34928 + 25 THR 33 ASP 90 -0.46245 + 26 LYS 34 THR 88 -0.31418 + 27 LYS 34 PHE 89 -0.43795 + 28 HIS 35 THR 88 -0.44504 + 29 SER 36 VAL 87 -0.44105 + 30 PHE 39 ARG 219 -0.88384 + 31 THR 41 ARG 80 -0.31706 + 32 THR 41 LEU 220 -0.32720 + 33 ALA 42 ARG 80 -0.34566 + 34 GLU 43 ASN 45 -0.64447 + 35 GLU 43 PRO 79 -0.83372 + 36 ASP 44 ALA 78 -0.30359 + 37 SER 47 ASP 73 -0.32000 + 38 SER 47 GLY 74 -0.37937 + 39 ALA 48 LEU 72 -0.43832 + 40 VAL 49 THR 223 -0.80836 + 41 SER 50 PHE 70 -0.67633 + 42 ILE 51 GLN 69 -0.84665 + 43 HIS 52 GLY 68 -0.62857 + 44 VAL 53 SER 66 -0.89585 + 45 LEU 54 ASN 64 -0.33089 + 46 LEU 54 LYS 65 -0.56742 + 47 GLN 55 ASN 64 -0.31462 + 48 ARG 60 ALA 62 -0.94755 + 49 ALA 61 ASP 63 -0.83764 + 50 ILE 85 ALA 101 -0.49776 + 51 ILE 85 LYS 102 -0.31692 + 52 GLU 86 ALA 101 -0.31637 + 53 PHE 89 HIS 98 -0.43595 + 54 ASP 90 LEU 97 -0.70099 + 55 ILE 91 GLY 95 -0.48568 + 56 ILE 91 ILE 96 -0.42780 + 57 ASP 92 ASP 94 -0.94251 + 58 ILE 96 ILE 114 -0.35177 + 59 LEU 97 THR 113 -0.51497 + 60 HIS 98 ILE 112 -0.55094 + 61 VAL 99 LYS 111 -0.48205 + 62 SER 100 GLU 109 -0.41305 + 63 SER 100 GLN 110 -0.53220 + 64 ALA 101 LYS 108 -0.33474 + 65 ALA 101 GLU 109 -0.30501 + 66 LYS 102 GLY 107 -0.53255 + 67 ASP 103 ASN 105 -0.73082 + 68 LYS 115 SER 117 -0.88813 + 69 LEU 120 GLU 124 -0.46676 + 70 ASN 121 ASP 123 -1.10824 + 71 ASN 121 GLU 124 -0.73179 + 72 GLU 122 GLU 124 -1.84027 + 73 GLU 122 ILE 125 -0.55212 + 74 ASP 123 ILE 125 -0.94705 + 75 ASP 123 GLN 126 -0.40883 + 76 GLU 124 GLN 126 -1.21389 + 77 GLU 124 LYS 127 -0.65460 + 78 ILE 125 LYS 127 -1.81537 + 79 ILE 125 MET 128 -0.42727 + 80 GLN 126 MET 128 -1.37646 + 81 GLN 126 VAL 129 -0.68827 + 82 LYS 127 VAL 129 -1.29722 + 83 LYS 127 ARG 130 -0.44939 + 84 MET 128 ARG 130 -0.70473 + 85 MET 128 ASP 131 -0.40803 + 86 VAL 129 ASP 131 -1.10640 + 87 ASP 131 GLU 133 -1.18035 + 88 ASP 131 ALA 134 -0.39770 + 89 ALA 132 ALA 134 -0.82107 + 90 ALA 132 ASN 135 -0.66864 + 91 GLU 133 ASN 135 -1.95278 + 92 ASN 135 GLU 137 -1.07551 + 93 ASN 135 ALA 138 -0.46561 + 94 ALA 136 ALA 138 -1.07941 + 95 ALA 136 ASP 139 -0.57523 + 96 GLU 137 ASP 139 -2.17367 + 97 GLU 137 ARG 140 -0.72052 + 98 ALA 138 ARG 140 -1.23338 + 99 ALA 138 LYS 141 -0.63003 +100 ASP 139 LYS 141 -1.18580 +101 ASP 139 PHE 142 -0.34404 +102 ARG 140 PHE 142 -0.63475 +103 ARG 140 GLU 143 -0.42822 +104 LYS 141 GLU 143 -1.40417 +105 LYS 141 GLU 144 -0.40668 +106 PHE 142 GLU 144 -0.86241 +107 PHE 142 LEU 145 -0.40800 +108 GLU 143 LEU 145 -1.79441 +109 GLU 143 VAL 146 -0.43814 +110 GLU 144 VAL 146 -0.68531 +111 GLU 144 GLN 147 -0.37387 +112 LEU 145 GLN 147 -1.21073 +113 LEU 145 THR 148 -0.36125 +114 VAL 146 THR 148 -0.66646 +115 VAL 146 ARG 149 -0.40948 +116 GLN 147 ARG 149 -1.07633 +117 GLN 147 ASN 150 -0.42948 +118 THR 148 ASN 150 -0.88384 +119 THR 148 GLN 151 -0.32466 +120 ARG 149 GLN 151 -1.76763 +121 ARG 149 GLY 152 -0.57233 +122 ASN 150 GLY 152 -1.11447 +123 ASN 150 ASP 153 -0.35052 +124 GLN 151 ASP 153 -1.09148 +125 GLN 151 HIS 154 -0.55001 +126 GLY 152 HIS 154 -1.83420 +127 GLY 152 LEU 155 -0.76236 +128 ASP 153 LEU 155 -1.28338 +129 ASP 153 LEU 156 -0.54949 +130 HIS 154 LEU 156 -1.03276 +131 HIS 154 HIS 157 -0.52384 +132 LEU 155 HIS 157 -0.95236 +133 LEU 155 SER 158 -0.49636 +134 LEU 156 SER 158 -0.97870 +135 LEU 156 THR 159 -0.56311 +136 HIS 157 THR 159 -1.01285 +137 SER 158 LYS 161 -0.30973 +138 THR 159 LYS 161 -1.14458 +139 THR 159 GLN 162 -0.31142 +140 ARG 160 GLN 162 -0.52562 +141 LYS 161 VAL 163 -1.62954 +142 LYS 161 GLU 164 -0.41991 +143 GLN 162 GLU 164 -0.69670 +144 GLN 162 GLU 165 -0.30143 +145 VAL 163 GLU 165 -1.08503 +146 VAL 163 ALA 166 -0.45771 +147 GLU 164 ALA 166 -1.42391 +148 ALA 166 ASP 168 -1.05299 +149 ALA 166 LYS 169 -0.49755 +150 GLY 167 LYS 169 -0.72810 +151 PRO 171 ASP 173 -1.24533 +152 PRO 171 ASP 174 -0.64070 +153 ALA 172 ASP 174 -1.35068 +154 ALA 172 LYS 175 -0.44980 +155 ASP 173 LYS 175 -0.83920 +156 ASP 174 THR 176 -0.79558 +157 LYS 175 ALA 177 -0.80693 +158 LYS 175 ILE 178 -0.40894 +159 THR 176 ILE 178 -1.04335 +160 THR 176 GLU 179 -0.41152 +161 ALA 177 GLU 179 -1.01008 +162 ALA 177 SER 180 -0.55568 +163 ILE 178 SER 180 -1.43018 +164 ILE 178 ALA 181 -0.61495 +165 GLU 179 ALA 181 -1.03423 +166 GLU 179 LEU 182 -0.40154 +167 SER 180 LEU 182 -1.00935 +168 SER 180 THR 183 -0.41066 +169 ALA 181 THR 183 -1.13266 +170 ALA 181 ALA 184 -0.48453 +171 LEU 182 ALA 184 -1.14706 +172 LEU 182 LEU 185 -0.50663 +173 THR 183 LEU 185 -1.19645 +174 THR 183 GLU 186 -0.45220 +175 ALA 184 GLU 186 -1.13711 +176 ALA 184 THR 187 -0.56998 +177 LEU 185 THR 187 -1.31563 +178 LEU 185 ALA 188 -0.55110 +179 GLU 186 ALA 188 -1.08533 +180 GLU 186 LEU 189 -0.35489 +181 THR 187 LEU 189 -1.06136 +182 ALA 188 LYS 190 -0.72414 +183 ASP 193 ALA 195 -1.06387 +184 ASP 193 ALA 196 -0.41077 +185 LYS 194 ALA 196 -1.07286 +186 LYS 194 ILE 197 -0.57018 +187 ALA 195 ILE 197 -1.39137 +188 ALA 195 GLU 198 -0.82196 +189 ALA 196 GLU 198 -1.38056 +190 ALA 196 ALA 199 -0.41229 +191 ILE 197 ALA 199 -0.79409 +192 ILE 197 LYS 200 -0.37721 +193 GLU 198 LYS 200 -0.95002 +194 GLU 198 MET 201 -0.35642 +195 ALA 199 MET 201 -0.90478 +196 ALA 199 GLN 202 -0.43129 +197 LYS 200 GLN 202 -1.88213 +198 LYS 200 GLU 203 -0.60512 +199 MET 201 GLU 203 -1.20125 +200 MET 201 LEU 204 -0.53174 +201 GLN 202 LEU 204 -1.46938 +202 GLN 202 ALA 205 -0.70019 +203 GLU 203 ALA 205 -1.33039 +204 GLU 203 GLN 206 -0.38375 +205 LEU 204 GLN 206 -0.91508 +206 LEU 204 VAL 207 -0.36498 +207 ALA 205 VAL 207 -0.66996 +208 SER 208 LYS 210 -0.94740 +209 SER 208 LEU 211 -0.37310 +210 GLN 209 LEU 211 -0.83514 +211 GLN 209 MET 212 -0.34813 +212 LYS 210 MET 212 -1.19726 +213 LYS 210 GLU 213 -0.47277 +214 LEU 211 GLU 213 -1.26235 +215 LEU 211 ILE 214 -0.68394 +216 MET 212 ILE 214 -1.28428 +217 MET 212 ALA 215 -0.58638 +218 GLU 213 ALA 215 -0.97325 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.57755 + 2 VAL 7 THR 29 -0.58870 + 3 PRO 9 LYS 27 -0.37760 + 4 LEU 10 ALA 26 -0.46507 + 5 SER 11 ILE 25 -0.73761 + 6 SER 11 GLN 55 -0.92057 + 7 LEU 12 THR 23 -0.48008 + 8 LEU 12 LEU 54 -0.66717 + 9 GLY 13 THR 22 -0.41297 + 10 GLY 13 VAL 53 -0.55445 + 11 ILE 14 MET 21 -0.41346 + 12 GLU 15 VAL 20 -0.77662 + 13 THR 16 GLY 18 -1.29555 + 14 THR 16 LEU 221 -0.32521 + 15 GLY 19 ARG 60 -0.67864 + 16 VAL 20 LYS 59 -0.45818 + 17 ALA 26 ASN 28 -0.53430 + 18 PRO 32 ILE 91 -0.34928 + 19 THR 33 ASP 90 -0.46245 + 20 LYS 34 PHE 89 -0.43795 + 21 HIS 35 THR 88 -0.44504 + 22 SER 36 VAL 87 -0.44105 + 23 PHE 39 ARG 219 -0.88384 + 24 THR 41 LEU 220 -0.32720 + 25 ALA 42 ARG 80 -0.34566 + 26 GLU 43 ASN 45 -0.64447 + 27 GLU 43 PRO 79 -0.83372 + 28 ASP 44 ALA 78 -0.30359 + 29 SER 47 GLY 74 -0.37937 + 30 ALA 48 LEU 72 -0.43832 + 31 VAL 49 THR 223 -0.80836 + 32 SER 50 PHE 70 -0.67633 + 33 ILE 51 GLN 69 -0.84665 + 34 HIS 52 GLY 68 -0.62857 + 35 VAL 53 SER 66 -0.89585 + 36 LEU 54 LYS 65 -0.56742 + 37 GLN 55 ASN 64 -0.31462 + 38 ARG 60 ALA 62 -0.94755 + 39 ALA 61 ASP 63 -0.83764 + 40 ILE 85 ALA 101 -0.49776 + 41 PHE 89 HIS 98 -0.43595 + 42 ASP 90 LEU 97 -0.70099 + 43 ILE 91 GLY 95 -0.48568 + 44 ASP 92 ASP 94 -0.94251 + 45 ILE 96 ILE 114 -0.35177 + 46 LEU 97 THR 113 -0.51497 + 47 HIS 98 ILE 112 -0.55094 + 48 VAL 99 LYS 111 -0.48205 + 49 SER 100 GLN 110 -0.53220 + 50 ALA 101 LYS 108 -0.33474 + 51 LYS 102 GLY 107 -0.53255 + 52 ASP 103 ASN 105 -0.73082 + 53 LYS 115 SER 117 -0.88813 + 54 LEU 120 GLU 124 -0.46676 + 55 ASN 121 ASP 123 -1.10824 + 56 ASN 121 GLU 124 -0.73179 + 57 GLU 122 GLU 124 -1.84027 + 58 GLU 122 ILE 125 -0.55212 + 59 ASP 123 ILE 125 -0.94705 + 60 ASP 123 GLN 126 -0.40883 + 61 GLU 124 GLN 126 -1.21389 + 62 GLU 124 LYS 127 -0.65460 + 63 ILE 125 LYS 127 -1.81537 + 64 ILE 125 MET 128 -0.42727 + 65 GLN 126 MET 128 -1.37646 + 66 GLN 126 VAL 129 -0.68827 + 67 LYS 127 VAL 129 -1.29722 + 68 LYS 127 ARG 130 -0.44939 + 69 MET 128 ARG 130 -0.70473 + 70 MET 128 ASP 131 -0.40803 + 71 VAL 129 ASP 131 -1.10640 + 72 ASP 131 GLU 133 -1.18035 + 73 ASP 131 ALA 134 -0.39770 + 74 ALA 132 ALA 134 -0.82107 + 75 ALA 132 ASN 135 -0.66864 + 76 GLU 133 ASN 135 -1.95278 + 77 ASN 135 GLU 137 -1.07551 + 78 ASN 135 ALA 138 -0.46561 + 79 ALA 136 ALA 138 -1.07941 + 80 ALA 136 ASP 139 -0.57523 + 81 GLU 137 ASP 139 -2.17367 + 82 GLU 137 ARG 140 -0.72052 + 83 ALA 138 ARG 140 -1.23338 + 84 ALA 138 LYS 141 -0.63003 + 85 ASP 139 LYS 141 -1.18580 + 86 ASP 139 PHE 142 -0.34404 + 87 ARG 140 PHE 142 -0.63475 + 88 ARG 140 GLU 143 -0.42822 + 89 LYS 141 GLU 143 -1.40417 + 90 LYS 141 GLU 144 -0.40668 + 91 PHE 142 GLU 144 -0.86241 + 92 PHE 142 LEU 145 -0.40800 + 93 GLU 143 LEU 145 -1.79441 + 94 GLU 143 VAL 146 -0.43814 + 95 GLU 144 VAL 146 -0.68531 + 96 GLU 144 GLN 147 -0.37387 + 97 LEU 145 GLN 147 -1.21073 + 98 LEU 145 THR 148 -0.36125 + 99 VAL 146 THR 148 -0.66646 +100 VAL 146 ARG 149 -0.40948 +101 GLN 147 ARG 149 -1.07633 +102 GLN 147 ASN 150 -0.42948 +103 THR 148 ASN 150 -0.88384 +104 THR 148 GLN 151 -0.32466 +105 ARG 149 GLN 151 -1.76763 +106 ARG 149 GLY 152 -0.57233 +107 ASN 150 GLY 152 -1.11447 +108 ASN 150 ASP 153 -0.35052 +109 GLN 151 ASP 153 -1.09148 +110 GLN 151 HIS 154 -0.55001 +111 GLY 152 HIS 154 -1.83420 +112 GLY 152 LEU 155 -0.76236 +113 ASP 153 LEU 155 -1.28338 +114 ASP 153 LEU 156 -0.54949 +115 HIS 154 LEU 156 -1.03276 +116 HIS 154 HIS 157 -0.52384 +117 LEU 155 HIS 157 -0.95236 +118 LEU 155 SER 158 -0.49636 +119 LEU 156 SER 158 -0.97870 +120 LEU 156 THR 159 -0.56311 +121 HIS 157 THR 159 -1.01285 +122 SER 158 LYS 161 -0.30973 +123 THR 159 LYS 161 -1.14458 +124 THR 159 GLN 162 -0.31142 +125 ARG 160 GLN 162 -0.52562 +126 LYS 161 VAL 163 -1.62954 +127 LYS 161 GLU 164 -0.41991 +128 GLN 162 GLU 164 -0.69670 +129 GLN 162 GLU 165 -0.30143 +130 VAL 163 GLU 165 -1.08503 +131 VAL 163 ALA 166 -0.45771 +132 GLU 164 ALA 166 -1.42391 +133 ALA 166 ASP 168 -1.05299 +134 ALA 166 LYS 169 -0.49755 +135 GLY 167 LYS 169 -0.72810 +136 PRO 171 ASP 173 -1.24533 +137 PRO 171 ASP 174 -0.64070 +138 ALA 172 ASP 174 -1.35068 +139 ALA 172 LYS 175 -0.44980 +140 ASP 173 LYS 175 -0.83920 +141 ASP 174 THR 176 -0.79558 +142 LYS 175 ALA 177 -0.80693 +143 LYS 175 ILE 178 -0.40894 +144 THR 176 ILE 178 -1.04335 +145 THR 176 GLU 179 -0.41152 +146 ALA 177 GLU 179 -1.01008 +147 ALA 177 SER 180 -0.55568 +148 ILE 178 SER 180 -1.43018 +149 ILE 178 ALA 181 -0.61495 +150 GLU 179 ALA 181 -1.03423 +151 GLU 179 LEU 182 -0.40154 +152 SER 180 LEU 182 -1.00935 +153 SER 180 THR 183 -0.41066 +154 ALA 181 THR 183 -1.13266 +155 ALA 181 ALA 184 -0.48453 +156 LEU 182 ALA 184 -1.14706 +157 LEU 182 LEU 185 -0.50663 +158 THR 183 LEU 185 -1.19645 +159 THR 183 GLU 186 -0.45220 +160 ALA 184 GLU 186 -1.13711 +161 ALA 184 THR 187 -0.56998 +162 LEU 185 THR 187 -1.31563 +163 LEU 185 ALA 188 -0.55110 +164 GLU 186 ALA 188 -1.08533 +165 GLU 186 LEU 189 -0.35489 +166 THR 187 LEU 189 -1.06136 +167 ALA 188 LYS 190 -0.72414 +168 ASP 193 ALA 195 -1.06387 +169 ASP 193 ALA 196 -0.41077 +170 LYS 194 ALA 196 -1.07286 +171 LYS 194 ILE 197 -0.57018 +172 ALA 195 ILE 197 -1.39137 +173 ALA 195 GLU 198 -0.82196 +174 ALA 196 GLU 198 -1.38056 +175 ALA 196 ALA 199 -0.41229 +176 ILE 197 ALA 199 -0.79409 +177 ILE 197 LYS 200 -0.37721 +178 GLU 198 LYS 200 -0.95002 +179 GLU 198 MET 201 -0.35642 +180 ALA 199 MET 201 -0.90478 +181 ALA 199 GLN 202 -0.43129 +182 LYS 200 GLN 202 -1.88213 +183 LYS 200 GLU 203 -0.60512 +184 MET 201 GLU 203 -1.20125 +185 MET 201 LEU 204 -0.53174 +186 GLN 202 LEU 204 -1.46938 +187 GLN 202 ALA 205 -0.70019 +188 GLU 203 ALA 205 -1.33039 +189 GLU 203 GLN 206 -0.38375 +190 LEU 204 GLN 206 -0.91508 +191 LEU 204 VAL 207 -0.36498 +192 ALA 205 VAL 207 -0.66996 +193 SER 208 LYS 210 -0.94740 +194 SER 208 LEU 211 -0.37310 +195 GLN 209 LEU 211 -0.83514 +196 GLN 209 MET 212 -0.34813 +197 LYS 210 MET 212 -1.19726 +198 LYS 210 GLU 213 -0.47277 +199 LEU 211 GLU 213 -1.26235 +200 LEU 211 ILE 214 -0.68394 +201 MET 212 ILE 214 -1.28428 +202 MET 212 ALA 215 -0.58638 +203 GLU 213 ALA 215 -0.97325 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.396525806887690 1 + roznica 0.396159137182130 1 + roznica 0.395764332696662 1 + roznica 0.395342532317185 1 + roznica 0.394894918686469 1 + roznica 0.394422710229787 1 + roznica 0.393927153484126 1 + roznica 0.393409515751600 1 + roznica 0.392871078045817 1 + roznica 0.392313128379294 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 ILE 114 SER 117 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 ASN 121 ILE 125 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 ASP 123 LYS 127 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 LYS 200 LEU 204 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.866500158685 + VDW energy between peptide-group centers: -384.445171324366 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.57958 + 2 VAL 7 ASN 28 -0.58485 + 3 VAL 7 THR 29 -0.59093 + 4 PRO 9 LYS 27 -0.37859 + 5 LEU 10 ALA 26 -0.46162 + 6 LEU 10 GLN 55 -0.48880 + 7 SER 11 ILE 25 -0.74419 + 8 SER 11 GLN 55 -0.91888 + 9 LEU 12 THR 23 -0.48174 + 10 LEU 12 LEU 24 -0.38466 + 11 LEU 12 LEU 54 -0.66840 + 12 GLY 13 MET 21 -0.32003 + 13 GLY 13 THR 22 -0.40901 + 14 GLY 13 VAL 53 -0.55645 + 15 ILE 14 MET 21 -0.41213 + 16 GLU 15 GLY 19 -0.47800 + 17 GLU 15 VAL 20 -0.77686 + 18 THR 16 GLY 18 -1.29841 + 19 THR 16 LEU 221 -0.32250 + 20 GLY 19 ARG 60 -0.68525 + 21 VAL 20 LYS 59 -0.45875 + 22 VAL 20 ARG 60 -0.61118 + 23 ALA 26 ASN 28 -0.53742 + 24 PRO 32 ILE 91 -0.35336 + 25 THR 33 ASP 90 -0.46503 + 26 LYS 34 THR 88 -0.31605 + 27 LYS 34 PHE 89 -0.44085 + 28 HIS 35 THR 88 -0.44685 + 29 SER 36 VAL 87 -0.43669 + 30 PHE 39 ARG 219 -0.87912 + 31 THR 41 ARG 80 -0.31604 + 32 THR 41 LEU 220 -0.32478 + 33 ALA 42 ARG 80 -0.33471 + 34 GLU 43 ASN 45 -0.64835 + 35 GLU 43 PRO 79 -0.79478 + 36 ASP 44 ALA 78 -0.30304 + 37 SER 47 ASP 73 -0.32061 + 38 SER 47 GLY 74 -0.37899 + 39 ALA 48 LEU 72 -0.43643 + 40 VAL 49 THR 223 -0.80936 + 41 SER 50 PHE 70 -0.68041 + 42 ILE 51 GLN 69 -0.85198 + 43 HIS 52 GLY 68 -0.62647 + 44 VAL 53 SER 66 -0.89138 + 45 LEU 54 ASN 64 -0.32808 + 46 LEU 54 LYS 65 -0.56789 + 47 GLN 55 ASN 64 -0.31306 + 48 ARG 60 ALA 62 -0.94728 + 49 ALA 61 ASP 63 -0.83316 + 50 ILE 85 ALA 101 -0.49771 + 51 ILE 85 LYS 102 -0.31810 + 52 GLU 86 ALA 101 -0.31830 + 53 PHE 89 HIS 98 -0.43619 + 54 ASP 90 LEU 97 -0.69681 + 55 ILE 91 GLY 95 -0.48266 + 56 ILE 91 ILE 96 -0.42842 + 57 ASP 92 ASP 94 -0.93192 + 58 ILE 96 ILE 114 -0.34977 + 59 LEU 97 THR 113 -0.51832 + 60 HIS 98 ILE 112 -0.55744 + 61 VAL 99 LYS 111 -0.47542 + 62 SER 100 GLU 109 -0.40736 + 63 SER 100 GLN 110 -0.52843 + 64 ALA 101 LYS 108 -0.33150 + 65 ALA 101 GLU 109 -0.30224 + 66 LYS 102 GLY 107 -0.52831 + 67 ASP 103 ASN 105 -0.72349 + 68 LYS 115 SER 117 -0.88571 + 69 LEU 120 GLU 124 -0.46323 + 70 ASN 121 ASP 123 -1.10283 + 71 ASN 121 GLU 124 -0.70928 + 72 GLU 122 GLU 124 -1.77513 + 73 GLU 122 ILE 125 -0.54687 + 74 ASP 123 ILE 125 -0.96484 + 75 ASP 123 GLN 126 -0.41629 + 76 GLU 124 GLN 126 -1.24471 + 77 GLU 124 LYS 127 -0.65536 + 78 ILE 125 LYS 127 -1.79317 + 79 ILE 125 MET 128 -0.42844 + 80 GLN 126 MET 128 -1.36513 + 81 GLN 126 VAL 129 -0.68340 + 82 LYS 127 VAL 129 -1.32902 + 83 LYS 127 ARG 130 -0.45394 + 84 MET 128 ARG 130 -0.71138 + 85 MET 128 ASP 131 -0.40651 + 86 VAL 129 ASP 131 -1.10141 + 87 ASP 131 GLU 133 -1.21642 + 88 ASP 131 ALA 134 -0.40293 + 89 ALA 132 ALA 134 -0.83063 + 90 ALA 132 ASN 135 -0.64649 + 91 GLU 133 ASN 135 -1.83024 + 92 ASN 135 GLU 137 -1.12231 + 93 ASN 135 ALA 138 -0.47789 + 94 ALA 136 ALA 138 -1.08021 + 95 ALA 136 ASP 139 -0.57692 + 96 GLU 137 ASP 139 -2.10940 + 97 GLU 137 ARG 140 -0.70770 + 98 ALA 138 ARG 140 -1.23741 + 99 ALA 138 LYS 141 -0.62655 +100 ASP 139 LYS 141 -1.18640 +101 ASP 139 PHE 142 -0.34998 +102 ARG 140 PHE 142 -0.64500 +103 ARG 140 GLU 143 -0.43455 +104 LYS 141 GLU 143 -1.42791 +105 LYS 141 GLU 144 -0.40926 +106 PHE 142 GLU 144 -0.86042 +107 PHE 142 LEU 145 -0.40564 +108 GLU 143 LEU 145 -1.74573 +109 GLU 143 VAL 146 -0.43281 +110 GLU 144 VAL 146 -0.68744 +111 GLU 144 GLN 147 -0.36951 +112 LEU 145 GLN 147 -1.19312 +113 LEU 145 THR 148 -0.36244 +114 VAL 146 THR 148 -0.66825 +115 VAL 146 ARG 149 -0.41503 +116 GLN 147 ARG 149 -1.09686 +117 GLN 147 ASN 150 -0.43258 +118 THR 148 ASN 150 -0.88904 +119 THR 148 GLN 151 -0.32858 +120 ARG 149 GLN 151 -1.73681 +121 ARG 149 GLY 152 -0.56193 +122 ASN 150 GLY 152 -1.10980 +123 ASN 150 ASP 153 -0.35159 +124 GLN 151 ASP 153 -1.09567 +125 GLN 151 HIS 154 -0.55113 +126 GLY 152 HIS 154 -1.81138 +127 GLY 152 LEU 155 -0.75955 +128 ASP 153 LEU 155 -1.28313 +129 ASP 153 LEU 156 -0.55132 +130 HIS 154 LEU 156 -1.02964 +131 HIS 154 HIS 157 -0.52442 +132 LEU 155 HIS 157 -0.95517 +133 LEU 155 SER 158 -0.49753 +134 LEU 156 SER 158 -0.97313 +135 LEU 156 THR 159 -0.55451 +136 HIS 157 THR 159 -1.00903 +137 SER 158 LYS 161 -0.31933 +138 THR 159 LYS 161 -1.16941 +139 THR 159 GLN 162 -0.31370 +140 ARG 160 GLN 162 -0.52858 +141 LYS 161 VAL 163 -1.57912 +142 LYS 161 GLU 164 -0.41689 +143 GLN 162 GLU 164 -0.72205 +144 GLN 162 GLU 165 -0.30795 +145 VAL 163 GLU 165 -1.09816 +146 VAL 163 ALA 166 -0.45530 +147 GLU 164 ALA 166 -1.40042 +148 ALA 166 ASP 168 -1.04905 +149 ALA 166 LYS 169 -0.49520 +150 GLY 167 LYS 169 -0.72309 +151 PRO 171 ASP 173 -1.24324 +152 PRO 171 ASP 174 -0.63882 +153 ALA 172 ASP 174 -1.35387 +154 ALA 172 LYS 175 -0.44777 +155 ASP 173 LYS 175 -0.83466 +156 ASP 174 THR 176 -0.79674 +157 LYS 175 ALA 177 -0.81380 +158 LYS 175 ILE 178 -0.40991 +159 THR 176 ILE 178 -1.03885 +160 THR 176 GLU 179 -0.40990 +161 ALA 177 GLU 179 -1.01045 +162 ALA 177 SER 180 -0.55244 +163 ILE 178 SER 180 -1.42336 +164 ILE 178 ALA 181 -0.61492 +165 GLU 179 ALA 181 -1.04665 +166 GLU 179 LEU 182 -0.40800 +167 SER 180 LEU 182 -1.01803 +168 SER 180 THR 183 -0.41446 +169 ALA 181 THR 183 -1.13643 +170 ALA 181 ALA 184 -0.48586 +171 LEU 182 ALA 184 -1.14619 +172 LEU 182 LEU 185 -0.50585 +173 THR 183 LEU 185 -1.19137 +174 THR 183 GLU 186 -0.44901 +175 ALA 184 GLU 186 -1.13669 +176 ALA 184 THR 187 -0.57172 +177 LEU 185 THR 187 -1.31825 +178 LEU 185 ALA 188 -0.55572 +179 GLU 186 ALA 188 -1.09638 +180 GLU 186 LEU 189 -0.35741 +181 THR 187 LEU 189 -1.05155 +182 ALA 188 LYS 190 -0.72037 +183 ASP 193 ALA 195 -1.05011 +184 ASP 193 ALA 196 -0.40854 +185 LYS 194 ALA 196 -1.07382 +186 LYS 194 ILE 197 -0.56955 +187 ALA 195 ILE 197 -1.38818 +188 ALA 195 GLU 198 -0.82183 +189 ALA 196 GLU 198 -1.38292 +190 ALA 196 ALA 199 -0.41693 +191 ILE 197 ALA 199 -0.79190 +192 ILE 197 LYS 200 -0.38269 +193 GLU 198 LYS 200 -0.97564 +194 GLU 198 MET 201 -0.36043 +195 ALA 199 MET 201 -0.88944 +196 ALA 199 GLN 202 -0.42996 +197 LYS 200 GLN 202 -1.86216 +198 LYS 200 GLU 203 -0.60092 +199 MET 201 GLU 203 -1.20068 +200 MET 201 LEU 204 -0.53300 +201 GLN 202 LEU 204 -1.46732 +202 GLN 202 ALA 205 -0.69880 +203 GLU 203 ALA 205 -1.33365 +204 GLU 203 GLN 206 -0.38388 +205 LEU 204 GLN 206 -0.91438 +206 LEU 204 VAL 207 -0.36629 +207 ALA 205 VAL 207 -0.67227 +208 SER 208 LYS 210 -0.94041 +209 SER 208 LEU 211 -0.37356 +210 GLN 209 LEU 211 -0.83662 +211 GLN 209 MET 212 -0.34885 +212 LYS 210 MET 212 -1.20008 +213 LYS 210 GLU 213 -0.47343 +214 LEU 211 GLU 213 -1.26742 +215 LEU 211 ILE 214 -0.68652 +216 MET 212 ILE 214 -1.28308 +217 MET 212 ALA 215 -0.59082 +218 GLU 213 ALA 215 -0.98344 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.57958 + 2 VAL 7 THR 29 -0.59093 + 3 PRO 9 LYS 27 -0.37859 + 4 LEU 10 ALA 26 -0.46162 + 5 SER 11 ILE 25 -0.74419 + 6 SER 11 GLN 55 -0.91888 + 7 LEU 12 THR 23 -0.48174 + 8 LEU 12 LEU 54 -0.66840 + 9 GLY 13 THR 22 -0.40901 + 10 GLY 13 VAL 53 -0.55645 + 11 ILE 14 MET 21 -0.41213 + 12 GLU 15 VAL 20 -0.77686 + 13 THR 16 GLY 18 -1.29841 + 14 THR 16 LEU 221 -0.32250 + 15 GLY 19 ARG 60 -0.68525 + 16 VAL 20 LYS 59 -0.45875 + 17 ALA 26 ASN 28 -0.53742 + 18 PRO 32 ILE 91 -0.35336 + 19 THR 33 ASP 90 -0.46503 + 20 LYS 34 PHE 89 -0.44085 + 21 HIS 35 THR 88 -0.44685 + 22 SER 36 VAL 87 -0.43669 + 23 PHE 39 ARG 219 -0.87912 + 24 THR 41 LEU 220 -0.32478 + 25 ALA 42 ARG 80 -0.33471 + 26 GLU 43 ASN 45 -0.64835 + 27 GLU 43 PRO 79 -0.79478 + 28 ASP 44 ALA 78 -0.30304 + 29 SER 47 GLY 74 -0.37899 + 30 ALA 48 LEU 72 -0.43643 + 31 VAL 49 THR 223 -0.80936 + 32 SER 50 PHE 70 -0.68041 + 33 ILE 51 GLN 69 -0.85198 + 34 HIS 52 GLY 68 -0.62647 + 35 VAL 53 SER 66 -0.89138 + 36 LEU 54 LYS 65 -0.56789 + 37 GLN 55 ASN 64 -0.31306 + 38 ARG 60 ALA 62 -0.94728 + 39 ALA 61 ASP 63 -0.83316 + 40 ILE 85 ALA 101 -0.49771 + 41 PHE 89 HIS 98 -0.43619 + 42 ASP 90 LEU 97 -0.69681 + 43 ILE 91 GLY 95 -0.48266 + 44 ASP 92 ASP 94 -0.93192 + 45 ILE 96 ILE 114 -0.34977 + 46 LEU 97 THR 113 -0.51832 + 47 HIS 98 ILE 112 -0.55744 + 48 VAL 99 LYS 111 -0.47542 + 49 SER 100 GLN 110 -0.52843 + 50 ALA 101 LYS 108 -0.33150 + 51 LYS 102 GLY 107 -0.52831 + 52 ASP 103 ASN 105 -0.72349 + 53 LYS 115 SER 117 -0.88571 + 54 LEU 120 GLU 124 -0.46323 + 55 ASN 121 ASP 123 -1.10283 + 56 ASN 121 GLU 124 -0.70928 + 57 GLU 122 GLU 124 -1.77513 + 58 GLU 122 ILE 125 -0.54687 + 59 ASP 123 ILE 125 -0.96484 + 60 ASP 123 GLN 126 -0.41629 + 61 GLU 124 GLN 126 -1.24471 + 62 GLU 124 LYS 127 -0.65536 + 63 ILE 125 LYS 127 -1.79317 + 64 ILE 125 MET 128 -0.42844 + 65 GLN 126 MET 128 -1.36513 + 66 GLN 126 VAL 129 -0.68340 + 67 LYS 127 VAL 129 -1.32902 + 68 LYS 127 ARG 130 -0.45394 + 69 MET 128 ARG 130 -0.71138 + 70 MET 128 ASP 131 -0.40651 + 71 VAL 129 ASP 131 -1.10141 + 72 ASP 131 GLU 133 -1.21642 + 73 ASP 131 ALA 134 -0.40293 + 74 ALA 132 ALA 134 -0.83063 + 75 ALA 132 ASN 135 -0.64649 + 76 GLU 133 ASN 135 -1.83024 + 77 ASN 135 GLU 137 -1.12231 + 78 ASN 135 ALA 138 -0.47789 + 79 ALA 136 ALA 138 -1.08021 + 80 ALA 136 ASP 139 -0.57692 + 81 GLU 137 ASP 139 -2.10940 + 82 GLU 137 ARG 140 -0.70770 + 83 ALA 138 ARG 140 -1.23741 + 84 ALA 138 LYS 141 -0.62655 + 85 ASP 139 LYS 141 -1.18640 + 86 ASP 139 PHE 142 -0.34998 + 87 ARG 140 PHE 142 -0.64500 + 88 ARG 140 GLU 143 -0.43455 + 89 LYS 141 GLU 143 -1.42791 + 90 LYS 141 GLU 144 -0.40926 + 91 PHE 142 GLU 144 -0.86042 + 92 PHE 142 LEU 145 -0.40564 + 93 GLU 143 LEU 145 -1.74573 + 94 GLU 143 VAL 146 -0.43281 + 95 GLU 144 VAL 146 -0.68744 + 96 GLU 144 GLN 147 -0.36951 + 97 LEU 145 GLN 147 -1.19312 + 98 LEU 145 THR 148 -0.36244 + 99 VAL 146 THR 148 -0.66825 +100 VAL 146 ARG 149 -0.41503 +101 GLN 147 ARG 149 -1.09686 +102 GLN 147 ASN 150 -0.43258 +103 THR 148 ASN 150 -0.88904 +104 THR 148 GLN 151 -0.32858 +105 ARG 149 GLN 151 -1.73681 +106 ARG 149 GLY 152 -0.56193 +107 ASN 150 GLY 152 -1.10980 +108 ASN 150 ASP 153 -0.35159 +109 GLN 151 ASP 153 -1.09567 +110 GLN 151 HIS 154 -0.55113 +111 GLY 152 HIS 154 -1.81138 +112 GLY 152 LEU 155 -0.75955 +113 ASP 153 LEU 155 -1.28313 +114 ASP 153 LEU 156 -0.55132 +115 HIS 154 LEU 156 -1.02964 +116 HIS 154 HIS 157 -0.52442 +117 LEU 155 HIS 157 -0.95517 +118 LEU 155 SER 158 -0.49753 +119 LEU 156 SER 158 -0.97313 +120 LEU 156 THR 159 -0.55451 +121 HIS 157 THR 159 -1.00903 +122 SER 158 LYS 161 -0.31933 +123 THR 159 LYS 161 -1.16941 +124 THR 159 GLN 162 -0.31370 +125 ARG 160 GLN 162 -0.52858 +126 LYS 161 VAL 163 -1.57912 +127 LYS 161 GLU 164 -0.41689 +128 GLN 162 GLU 164 -0.72205 +129 GLN 162 GLU 165 -0.30795 +130 VAL 163 GLU 165 -1.09816 +131 VAL 163 ALA 166 -0.45530 +132 GLU 164 ALA 166 -1.40042 +133 ALA 166 ASP 168 -1.04905 +134 ALA 166 LYS 169 -0.49520 +135 GLY 167 LYS 169 -0.72309 +136 PRO 171 ASP 173 -1.24324 +137 PRO 171 ASP 174 -0.63882 +138 ALA 172 ASP 174 -1.35387 +139 ALA 172 LYS 175 -0.44777 +140 ASP 173 LYS 175 -0.83466 +141 ASP 174 THR 176 -0.79674 +142 LYS 175 ALA 177 -0.81380 +143 LYS 175 ILE 178 -0.40991 +144 THR 176 ILE 178 -1.03885 +145 THR 176 GLU 179 -0.40990 +146 ALA 177 GLU 179 -1.01045 +147 ALA 177 SER 180 -0.55244 +148 ILE 178 SER 180 -1.42336 +149 ILE 178 ALA 181 -0.61492 +150 GLU 179 ALA 181 -1.04665 +151 GLU 179 LEU 182 -0.40800 +152 SER 180 LEU 182 -1.01803 +153 SER 180 THR 183 -0.41446 +154 ALA 181 THR 183 -1.13643 +155 ALA 181 ALA 184 -0.48586 +156 LEU 182 ALA 184 -1.14619 +157 LEU 182 LEU 185 -0.50585 +158 THR 183 LEU 185 -1.19137 +159 THR 183 GLU 186 -0.44901 +160 ALA 184 GLU 186 -1.13669 +161 ALA 184 THR 187 -0.57172 +162 LEU 185 THR 187 -1.31825 +163 LEU 185 ALA 188 -0.55572 +164 GLU 186 ALA 188 -1.09638 +165 GLU 186 LEU 189 -0.35741 +166 THR 187 LEU 189 -1.05155 +167 ALA 188 LYS 190 -0.72037 +168 ASP 193 ALA 195 -1.05011 +169 ASP 193 ALA 196 -0.40854 +170 LYS 194 ALA 196 -1.07382 +171 LYS 194 ILE 197 -0.56955 +172 ALA 195 ILE 197 -1.38818 +173 ALA 195 GLU 198 -0.82183 +174 ALA 196 GLU 198 -1.38292 +175 ALA 196 ALA 199 -0.41693 +176 ILE 197 ALA 199 -0.79190 +177 ILE 197 LYS 200 -0.38269 +178 GLU 198 LYS 200 -0.97564 +179 GLU 198 MET 201 -0.36043 +180 ALA 199 MET 201 -0.88944 +181 ALA 199 GLN 202 -0.42996 +182 LYS 200 GLN 202 -1.86216 +183 LYS 200 GLU 203 -0.60092 +184 MET 201 GLU 203 -1.20068 +185 MET 201 LEU 204 -0.53300 +186 GLN 202 LEU 204 -1.46732 +187 GLN 202 ALA 205 -0.69880 +188 GLU 203 ALA 205 -1.33365 +189 GLU 203 GLN 206 -0.38388 +190 LEU 204 GLN 206 -0.91438 +191 LEU 204 VAL 207 -0.36629 +192 ALA 205 VAL 207 -0.67227 +193 SER 208 LYS 210 -0.94041 +194 SER 208 LEU 211 -0.37356 +195 GLN 209 LEU 211 -0.83662 +196 GLN 209 MET 212 -0.34885 +197 LYS 210 MET 212 -1.20008 +198 LYS 210 GLU 213 -0.47343 +199 LEU 211 GLU 213 -1.26742 +200 LEU 211 ILE 214 -0.68652 +201 MET 212 ILE 214 -1.28308 +202 MET 212 ALA 215 -0.59082 +203 GLU 213 ALA 215 -0.98344 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.391736891609751 1 + roznica 0.391143715130737 1 + roznica 0.390534871432005 1 + roznica 0.389911617008396 1 + roznica 0.389275187711502 1 + roznica 0.388626794582824 1 + roznica 0.387967620201703 1 + roznica 0.387298815538744 1 + roznica 0.386621497335166 1 + roznica 0.385936745996316 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 PRO 79 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 PRO 79 + 96 GLU 43 ARG 80 + 97 ASP 44 GLN 46 + 98 ASP 44 PRO 77 + 99 ASP 44 ALA 78 +100 ASP 44 PRO 79 +101 ASN 45 SER 47 +102 ASN 45 PRO 77 +103 GLN 46 ALA 48 +104 SER 47 ASP 73 +105 SER 47 GLY 74 +106 ALA 48 ASN 71 +107 ALA 48 LEU 72 +108 ALA 48 ASP 73 +109 ALA 48 THR 223 +110 VAL 49 PHE 70 +111 VAL 49 ASN 71 +112 VAL 49 LEU 222 +113 VAL 49 THR 223 +114 SER 50 GLN 69 +115 SER 50 PHE 70 +116 ILE 51 GLY 68 +117 ILE 51 GLN 69 +118 HIS 52 SER 66 +119 HIS 52 LEU 67 +120 HIS 52 GLY 68 +121 HIS 52 GLN 69 +122 VAL 53 LYS 65 +123 VAL 53 SER 66 +124 VAL 53 LEU 67 +125 LEU 54 ASN 64 +126 LEU 54 LYS 65 +127 LEU 54 SER 66 +128 GLN 55 ASN 64 +129 GLY 56 ARG 58 +130 GLU 57 LYS 59 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 ASP 123 LYS 127 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 ALA 181 LEU 185 +330 LEU 182 ALA 184 +331 LEU 182 LEU 185 +332 THR 183 LEU 185 +333 THR 183 GLU 186 +334 ALA 184 GLU 186 +335 ALA 184 THR 187 +336 ALA 184 ALA 188 +337 LEU 185 THR 187 +338 LEU 185 ALA 188 +339 GLU 186 ALA 188 +340 GLU 186 LEU 189 +341 THR 187 LEU 189 +342 THR 187 LYS 190 +343 ALA 188 LYS 190 +344 LEU 189 GLY 191 +345 GLY 191 ASP 193 +346 GLU 192 LYS 194 +347 ASP 193 ALA 195 +348 ASP 193 ALA 196 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 195 ALA 199 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 LYS 200 LEU 204 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 ALA 205 SER 208 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.585986205372 + VDW energy between peptide-group centers: -387.031073200793 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.58103 + 2 VAL 7 ASN 28 -0.58139 + 3 VAL 7 THR 29 -0.59304 + 4 PRO 9 LYS 27 -0.37968 + 5 LEU 10 ALA 26 -0.45823 + 6 LEU 10 GLN 55 -0.49159 + 7 SER 11 ILE 25 -0.74859 + 8 SER 11 GLN 55 -0.91625 + 9 LEU 12 THR 23 -0.48306 + 10 LEU 12 LEU 24 -0.38829 + 11 LEU 12 LEU 54 -0.67244 + 12 GLY 13 MET 21 -0.31898 + 13 GLY 13 THR 22 -0.40405 + 14 GLY 13 VAL 53 -0.55808 + 15 ILE 14 MET 21 -0.40988 + 16 GLU 15 GLY 19 -0.47615 + 17 GLU 15 VAL 20 -0.78221 + 18 THR 16 GLY 18 -1.30371 + 19 THR 16 LEU 221 -0.31950 + 20 GLY 19 ARG 60 -0.69122 + 21 VAL 20 LYS 59 -0.45741 + 22 VAL 20 ARG 60 -0.61153 + 23 ALA 26 ASN 28 -0.54058 + 24 PRO 32 ILE 91 -0.35849 + 25 THR 33 ASP 90 -0.46753 + 26 LYS 34 THR 88 -0.31818 + 27 LYS 34 PHE 89 -0.44502 + 28 HIS 35 THR 88 -0.44997 + 29 SER 36 VAL 87 -0.43230 + 30 PHE 39 ARG 219 -0.87125 + 31 THR 41 ARG 80 -0.31466 + 32 THR 41 LEU 220 -0.32213 + 33 ALA 42 ARG 80 -0.31905 + 34 GLU 43 ASN 45 -0.65784 + 35 GLU 43 PRO 79 -0.74085 + 36 ASP 44 ALA 78 -0.30222 + 37 SER 47 ASP 73 -0.32175 + 38 SER 47 GLY 74 -0.37793 + 39 ALA 48 LEU 72 -0.43373 + 40 VAL 49 THR 223 -0.80837 + 41 SER 50 PHE 70 -0.68742 + 42 ILE 51 GLN 69 -0.85996 + 43 HIS 52 GLY 68 -0.62408 + 44 VAL 53 SER 66 -0.88589 + 45 LEU 54 ASN 64 -0.32578 + 46 LEU 54 LYS 65 -0.56826 + 47 GLN 55 ASN 64 -0.31160 + 48 ARG 60 ALA 62 -0.94621 + 49 ALA 61 ASP 63 -0.83062 + 50 ILE 85 ALA 101 -0.49611 + 51 ILE 85 LYS 102 -0.31844 + 52 GLU 86 ALA 101 -0.32005 + 53 PHE 89 HIS 98 -0.43665 + 54 ASP 90 LEU 97 -0.69227 + 55 ILE 91 GLY 95 -0.47844 + 56 ILE 91 ILE 96 -0.42927 + 57 ASP 92 ASP 94 -0.91962 + 58 ILE 96 ILE 114 -0.34847 + 59 LEU 97 THR 113 -0.52145 + 60 HIS 98 ILE 112 -0.56369 + 61 VAL 99 LYS 111 -0.46898 + 62 SER 100 GLU 109 -0.40046 + 63 SER 100 GLN 110 -0.52505 + 64 ALA 101 LYS 108 -0.32889 + 65 LYS 102 GLY 107 -0.52407 + 66 ASP 103 ASN 105 -0.71329 + 67 LYS 115 SER 117 -0.88022 + 68 LEU 120 GLU 124 -0.45687 + 69 ASN 121 ASP 123 -1.09464 + 70 ASN 121 GLU 124 -0.67718 + 71 GLU 122 GLU 124 -1.68139 + 72 GLU 122 ILE 125 -0.53952 + 73 ASP 123 ILE 125 -0.98998 + 74 ASP 123 GLN 126 -0.42899 + 75 GLU 124 GLN 126 -1.29661 + 76 GLU 124 LYS 127 -0.65608 + 77 ILE 125 LYS 127 -1.74703 + 78 ILE 125 MET 128 -0.42883 + 79 GLN 126 MET 128 -1.33857 + 80 GLN 126 VAL 129 -0.67490 + 81 LYS 127 VAL 129 -1.38102 + 82 LYS 127 ARG 130 -0.46170 + 83 MET 128 ARG 130 -0.72054 + 84 MET 128 ASP 131 -0.40502 + 85 VAL 129 ASP 131 -1.09373 + 86 ARG 130 ALA 132 -0.51094 + 87 ASP 131 GLU 133 -1.27236 + 88 ASP 131 ALA 134 -0.41036 + 89 ALA 132 ALA 134 -0.84276 + 90 ALA 132 ASN 135 -0.61491 + 91 GLU 133 ASN 135 -1.67075 + 92 ASN 135 GLU 137 -1.18726 + 93 ASN 135 ALA 138 -0.49466 + 94 ALA 136 ALA 138 -1.08542 + 95 ALA 136 ASP 139 -0.57451 + 96 GLU 137 ASP 139 -2.00866 + 97 GLU 137 ARG 140 -0.68730 + 98 ALA 138 ARG 140 -1.24880 + 99 ALA 138 LYS 141 -0.62212 +100 ASP 139 LYS 141 -1.18797 +101 ASP 139 PHE 142 -0.36086 +102 ARG 140 PHE 142 -0.66334 +103 ARG 140 GLU 143 -0.44455 +104 LYS 141 GLU 143 -1.45647 +105 LYS 141 GLU 144 -0.41173 +106 PHE 142 GLU 144 -0.85878 +107 PHE 142 LEU 145 -0.40208 +108 GLU 143 LEU 145 -1.66835 +109 GLU 143 VAL 146 -0.42508 +110 GLU 144 VAL 146 -0.69455 +111 GLU 144 GLN 147 -0.36491 +112 LEU 145 GLN 147 -1.16801 +113 LEU 145 THR 148 -0.36548 +114 VAL 146 THR 148 -0.67255 +115 VAL 146 ARG 149 -0.42304 +116 GLN 147 ARG 149 -1.12749 +117 GLN 147 ASN 150 -0.43724 +118 THR 148 ASN 150 -0.89248 +119 THR 148 GLN 151 -0.33259 +120 ARG 149 GLN 151 -1.68743 +121 ARG 149 GLY 152 -0.54681 +122 ASN 150 GLY 152 -1.10134 +123 ASN 150 ASP 153 -0.35303 +124 GLN 151 ASP 153 -1.10366 +125 GLN 151 HIS 154 -0.55280 +126 GLY 152 HIS 154 -1.79099 +127 GLY 152 LEU 155 -0.75794 +128 ASP 153 LEU 155 -1.28619 +129 ASP 153 LEU 156 -0.55387 +130 HIS 154 LEU 156 -1.03122 +131 HIS 154 HIS 157 -0.52673 +132 LEU 155 HIS 157 -0.96175 +133 LEU 155 SER 158 -0.49900 +134 LEU 156 SER 158 -0.96573 +135 LEU 156 THR 159 -0.54356 +136 HIS 157 THR 159 -1.00722 +137 SER 158 LYS 161 -0.33297 +138 THR 159 LYS 161 -1.20175 +139 THR 159 GLN 162 -0.31705 +140 ARG 160 GLN 162 -0.53366 +141 LYS 161 VAL 163 -1.50343 +142 LYS 161 GLU 164 -0.41307 +143 GLN 162 GLU 164 -0.75858 +144 GLN 162 GLU 165 -0.31754 +145 VAL 163 GLU 165 -1.12310 +146 VAL 163 ALA 166 -0.45414 +147 GLU 164 ALA 166 -1.36591 +148 ALA 166 ASP 168 -1.04348 +149 ALA 166 LYS 169 -0.49203 +150 GLY 167 LYS 169 -0.71612 +151 PRO 171 ASP 173 -1.23912 +152 PRO 171 ASP 174 -0.63638 +153 ALA 172 ASP 174 -1.35436 +154 ALA 172 LYS 175 -0.44626 +155 ASP 173 LYS 175 -0.83245 +156 ASP 174 THR 176 -0.79726 +157 LYS 175 ALA 177 -0.82378 +158 LYS 175 ILE 178 -0.41177 +159 THR 176 ILE 178 -1.03253 +160 THR 176 GLU 179 -0.40767 +161 ALA 177 GLU 179 -1.00741 +162 ALA 177 SER 180 -0.54616 +163 ILE 178 SER 180 -1.40403 +164 ILE 178 ALA 181 -0.61385 +165 GLU 179 ALA 181 -1.05860 +166 GLU 179 LEU 182 -0.41425 +167 SER 180 LEU 182 -1.02502 +168 SER 180 THR 183 -0.41844 +169 ALA 181 THR 183 -1.13560 +170 ALA 181 ALA 184 -0.48755 +171 LEU 182 ALA 184 -1.14980 +172 LEU 182 LEU 185 -0.50533 +173 THR 183 LEU 185 -1.18454 +174 THR 183 GLU 186 -0.44626 +175 ALA 184 GLU 186 -1.13461 +176 ALA 184 THR 187 -0.57294 +177 LEU 185 THR 187 -1.32590 +178 LEU 185 ALA 188 -0.56103 +179 GLU 186 ALA 188 -1.10678 +180 GLU 186 LEU 189 -0.35960 +181 THR 187 LEU 189 -1.04704 +182 ALA 188 LYS 190 -0.71643 +183 ASP 193 ALA 195 -1.03977 +184 ASP 193 ALA 196 -0.40823 +185 LYS 194 ALA 196 -1.08462 +186 LYS 194 ILE 197 -0.57011 +187 ALA 195 ILE 197 -1.38084 +188 ALA 195 GLU 198 -0.81706 +189 ALA 196 GLU 198 -1.38295 +190 ALA 196 ALA 199 -0.42154 +191 ILE 197 ALA 199 -0.79278 +192 ILE 197 LYS 200 -0.39063 +193 GLU 198 LYS 200 -1.01201 +194 GLU 198 MET 201 -0.36557 +195 ALA 199 MET 201 -0.87223 +196 ALA 199 GLN 202 -0.42795 +197 LYS 200 GLN 202 -1.83427 +198 LYS 200 GLU 203 -0.59387 +199 MET 201 GLU 203 -1.19954 +200 MET 201 LEU 204 -0.53565 +201 GLN 202 LEU 204 -1.46961 +202 GLN 202 ALA 205 -0.69973 +203 GLU 203 ALA 205 -1.33765 +204 GLU 203 GLN 206 -0.38352 +205 LEU 204 GLN 206 -0.91143 +206 LEU 204 VAL 207 -0.36745 +207 ALA 205 VAL 207 -0.67334 +208 SER 208 LYS 210 -0.93447 +209 SER 208 LEU 211 -0.37493 +210 GLN 209 LEU 211 -0.84088 +211 GLN 209 MET 212 -0.35017 +212 LYS 210 MET 212 -1.20032 +213 LYS 210 GLU 213 -0.47330 +214 LEU 211 GLU 213 -1.27073 +215 LEU 211 ILE 214 -0.68693 +216 MET 212 ILE 214 -1.28240 +217 MET 212 ALA 215 -0.59558 +218 GLU 213 ALA 215 -0.99647 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.58103 + 2 VAL 7 THR 29 -0.59304 + 3 PRO 9 LYS 27 -0.37968 + 4 LEU 10 ALA 26 -0.45823 + 5 SER 11 ILE 25 -0.74859 + 6 SER 11 GLN 55 -0.91625 + 7 LEU 12 THR 23 -0.48306 + 8 LEU 12 LEU 54 -0.67244 + 9 GLY 13 THR 22 -0.40405 + 10 GLY 13 VAL 53 -0.55808 + 11 ILE 14 MET 21 -0.40988 + 12 GLU 15 VAL 20 -0.78221 + 13 THR 16 GLY 18 -1.30371 + 14 THR 16 LEU 221 -0.31950 + 15 GLY 19 ARG 60 -0.69122 + 16 VAL 20 LYS 59 -0.45741 + 17 ALA 26 ASN 28 -0.54058 + 18 PRO 32 ILE 91 -0.35849 + 19 THR 33 ASP 90 -0.46753 + 20 LYS 34 PHE 89 -0.44502 + 21 HIS 35 THR 88 -0.44997 + 22 SER 36 VAL 87 -0.43230 + 23 PHE 39 ARG 219 -0.87125 + 24 THR 41 LEU 220 -0.32213 + 25 ALA 42 ARG 80 -0.31905 + 26 GLU 43 ASN 45 -0.65784 + 27 GLU 43 PRO 79 -0.74085 + 28 ASP 44 ALA 78 -0.30222 + 29 SER 47 GLY 74 -0.37793 + 30 ALA 48 LEU 72 -0.43373 + 31 VAL 49 THR 223 -0.80837 + 32 SER 50 PHE 70 -0.68742 + 33 ILE 51 GLN 69 -0.85996 + 34 HIS 52 GLY 68 -0.62408 + 35 VAL 53 SER 66 -0.88589 + 36 LEU 54 LYS 65 -0.56826 + 37 GLN 55 ASN 64 -0.31160 + 38 ARG 60 ALA 62 -0.94621 + 39 ALA 61 ASP 63 -0.83062 + 40 ILE 85 ALA 101 -0.49611 + 41 PHE 89 HIS 98 -0.43665 + 42 ASP 90 LEU 97 -0.69227 + 43 ILE 91 GLY 95 -0.47844 + 44 ASP 92 ASP 94 -0.91962 + 45 ILE 96 ILE 114 -0.34847 + 46 LEU 97 THR 113 -0.52145 + 47 HIS 98 ILE 112 -0.56369 + 48 VAL 99 LYS 111 -0.46898 + 49 SER 100 GLN 110 -0.52505 + 50 ALA 101 LYS 108 -0.32889 + 51 LYS 102 GLY 107 -0.52407 + 52 ASP 103 ASN 105 -0.71329 + 53 LYS 115 SER 117 -0.88022 + 54 LEU 120 GLU 124 -0.45687 + 55 ASN 121 ASP 123 -1.09464 + 56 ASN 121 GLU 124 -0.67718 + 57 GLU 122 GLU 124 -1.68139 + 58 GLU 122 ILE 125 -0.53952 + 59 ASP 123 ILE 125 -0.98998 + 60 ASP 123 GLN 126 -0.42899 + 61 GLU 124 GLN 126 -1.29661 + 62 GLU 124 LYS 127 -0.65608 + 63 ILE 125 LYS 127 -1.74703 + 64 ILE 125 MET 128 -0.42883 + 65 GLN 126 MET 128 -1.33857 + 66 GLN 126 VAL 129 -0.67490 + 67 LYS 127 VAL 129 -1.38102 + 68 LYS 127 ARG 130 -0.46170 + 69 MET 128 ARG 130 -0.72054 + 70 MET 128 ASP 131 -0.40502 + 71 VAL 129 ASP 131 -1.09373 + 72 ARG 130 ALA 132 -0.51094 + 73 ASP 131 GLU 133 -1.27236 + 74 ASP 131 ALA 134 -0.41036 + 75 ALA 132 ALA 134 -0.84276 + 76 ALA 132 ASN 135 -0.61491 + 77 GLU 133 ASN 135 -1.67075 + 78 ASN 135 GLU 137 -1.18726 + 79 ASN 135 ALA 138 -0.49466 + 80 ALA 136 ALA 138 -1.08542 + 81 ALA 136 ASP 139 -0.57451 + 82 GLU 137 ASP 139 -2.00866 + 83 GLU 137 ARG 140 -0.68730 + 84 ALA 138 ARG 140 -1.24880 + 85 ALA 138 LYS 141 -0.62212 + 86 ASP 139 LYS 141 -1.18797 + 87 ASP 139 PHE 142 -0.36086 + 88 ARG 140 PHE 142 -0.66334 + 89 ARG 140 GLU 143 -0.44455 + 90 LYS 141 GLU 143 -1.45647 + 91 LYS 141 GLU 144 -0.41173 + 92 PHE 142 GLU 144 -0.85878 + 93 PHE 142 LEU 145 -0.40208 + 94 GLU 143 LEU 145 -1.66835 + 95 GLU 143 VAL 146 -0.42508 + 96 GLU 144 VAL 146 -0.69455 + 97 GLU 144 GLN 147 -0.36491 + 98 LEU 145 GLN 147 -1.16801 + 99 LEU 145 THR 148 -0.36548 +100 VAL 146 THR 148 -0.67255 +101 VAL 146 ARG 149 -0.42304 +102 GLN 147 ARG 149 -1.12749 +103 GLN 147 ASN 150 -0.43724 +104 THR 148 ASN 150 -0.89248 +105 THR 148 GLN 151 -0.33259 +106 ARG 149 GLN 151 -1.68743 +107 ARG 149 GLY 152 -0.54681 +108 ASN 150 GLY 152 -1.10134 +109 ASN 150 ASP 153 -0.35303 +110 GLN 151 ASP 153 -1.10366 +111 GLN 151 HIS 154 -0.55280 +112 GLY 152 HIS 154 -1.79099 +113 GLY 152 LEU 155 -0.75794 +114 ASP 153 LEU 155 -1.28619 +115 ASP 153 LEU 156 -0.55387 +116 HIS 154 LEU 156 -1.03122 +117 HIS 154 HIS 157 -0.52673 +118 LEU 155 HIS 157 -0.96175 +119 LEU 155 SER 158 -0.49900 +120 LEU 156 SER 158 -0.96573 +121 LEU 156 THR 159 -0.54356 +122 HIS 157 THR 159 -1.00722 +123 SER 158 LYS 161 -0.33297 +124 THR 159 LYS 161 -1.20175 +125 THR 159 GLN 162 -0.31705 +126 ARG 160 GLN 162 -0.53366 +127 LYS 161 VAL 163 -1.50343 +128 LYS 161 GLU 164 -0.41307 +129 GLN 162 GLU 164 -0.75858 +130 GLN 162 GLU 165 -0.31754 +131 VAL 163 GLU 165 -1.12310 +132 VAL 163 ALA 166 -0.45414 +133 GLU 164 ALA 166 -1.36591 +134 ALA 166 ASP 168 -1.04348 +135 ALA 166 LYS 169 -0.49203 +136 GLY 167 LYS 169 -0.71612 +137 PRO 171 ASP 173 -1.23912 +138 PRO 171 ASP 174 -0.63638 +139 ALA 172 ASP 174 -1.35436 +140 ALA 172 LYS 175 -0.44626 +141 ASP 173 LYS 175 -0.83245 +142 ASP 174 THR 176 -0.79726 +143 LYS 175 ALA 177 -0.82378 +144 LYS 175 ILE 178 -0.41177 +145 THR 176 ILE 178 -1.03253 +146 THR 176 GLU 179 -0.40767 +147 ALA 177 GLU 179 -1.00741 +148 ALA 177 SER 180 -0.54616 +149 ILE 178 SER 180 -1.40403 +150 ILE 178 ALA 181 -0.61385 +151 GLU 179 ALA 181 -1.05860 +152 GLU 179 LEU 182 -0.41425 +153 SER 180 LEU 182 -1.02502 +154 SER 180 THR 183 -0.41844 +155 ALA 181 THR 183 -1.13560 +156 ALA 181 ALA 184 -0.48755 +157 LEU 182 ALA 184 -1.14980 +158 LEU 182 LEU 185 -0.50533 +159 THR 183 LEU 185 -1.18454 +160 THR 183 GLU 186 -0.44626 +161 ALA 184 GLU 186 -1.13461 +162 ALA 184 THR 187 -0.57294 +163 LEU 185 THR 187 -1.32590 +164 LEU 185 ALA 188 -0.56103 +165 GLU 186 ALA 188 -1.10678 +166 GLU 186 LEU 189 -0.35960 +167 THR 187 LEU 189 -1.04704 +168 ALA 188 LYS 190 -0.71643 +169 ASP 193 ALA 195 -1.03977 +170 ASP 193 ALA 196 -0.40823 +171 LYS 194 ALA 196 -1.08462 +172 LYS 194 ILE 197 -0.57011 +173 ALA 195 ILE 197 -1.38084 +174 ALA 195 GLU 198 -0.81706 +175 ALA 196 GLU 198 -1.38295 +176 ALA 196 ALA 199 -0.42154 +177 ILE 197 ALA 199 -0.79278 +178 ILE 197 LYS 200 -0.39063 +179 GLU 198 LYS 200 -1.01201 +180 GLU 198 MET 201 -0.36557 +181 ALA 199 MET 201 -0.87223 +182 ALA 199 GLN 202 -0.42795 +183 LYS 200 GLN 202 -1.83427 +184 LYS 200 GLU 203 -0.59387 +185 MET 201 GLU 203 -1.19954 +186 MET 201 LEU 204 -0.53565 +187 GLN 202 LEU 204 -1.46961 +188 GLN 202 ALA 205 -0.69973 +189 GLU 203 ALA 205 -1.33765 +190 GLU 203 GLN 206 -0.38352 +191 LEU 204 GLN 206 -0.91143 +192 LEU 204 VAL 207 -0.36745 +193 ALA 205 VAL 207 -0.67334 +194 SER 208 LYS 210 -0.93447 +195 SER 208 LEU 211 -0.37493 +196 GLN 209 LEU 211 -0.84088 +197 GLN 209 MET 212 -0.35017 +198 LYS 210 MET 212 -1.20032 +199 LYS 210 GLU 213 -0.47330 +200 LEU 211 GLU 213 -1.27073 +201 LEU 211 ILE 214 -0.68693 +202 MET 212 ILE 214 -1.28240 +203 MET 212 ALA 215 -0.59558 +204 GLU 213 ALA 215 -0.99647 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 174 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 41 44 80 77 +antiparallel beta 6 49 52 70 67 +antiparallel beta 7 52 55 66 63 +antiparallel beta 8 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 42 45 81 78 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 175 191 + helix 194 209 + helix 210 216 + roznica 0.385245472839580 1 + roznica 0.384548813136610 1 + roznica 0.383847730834184 1 + roznica 0.383143150074677 1 + roznica 0.382435955450515 1 + roznica 0.381726992634059 1 + roznica 0.381017069368039 1 + roznica 0.380306956741419 1 + roznica 0.379597390741217 1 + roznica 0.378889074010822 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 PRO 79 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 PRO 79 + 96 GLU 43 ARG 80 + 97 ASP 44 GLN 46 + 98 ASP 44 PRO 77 + 99 ASP 44 ALA 78 +100 ASP 44 PRO 79 +101 ASN 45 SER 47 +102 ASN 45 PRO 77 +103 GLN 46 ALA 48 +104 SER 47 ASP 73 +105 SER 47 GLY 74 +106 ALA 48 ASN 71 +107 ALA 48 LEU 72 +108 ALA 48 ASP 73 +109 ALA 48 THR 223 +110 VAL 49 PHE 70 +111 VAL 49 ASN 71 +112 VAL 49 LEU 222 +113 VAL 49 THR 223 +114 SER 50 GLN 69 +115 SER 50 PHE 70 +116 ILE 51 GLY 68 +117 ILE 51 GLN 69 +118 HIS 52 SER 66 +119 HIS 52 LEU 67 +120 HIS 52 GLY 68 +121 HIS 52 GLN 69 +122 VAL 53 LYS 65 +123 VAL 53 SER 66 +124 VAL 53 LEU 67 +125 LEU 54 ASN 64 +126 LEU 54 LYS 65 +127 LEU 54 SER 66 +128 GLN 55 ASN 64 +129 GLY 56 ARG 58 +130 GLU 57 LYS 59 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 ILE 114 ALA 116 +189 ILE 114 SER 117 +190 LYS 115 SER 117 +191 ALA 116 SER 118 +192 LEU 120 GLU 122 +193 LEU 120 ASP 123 +194 LEU 120 GLU 124 +195 ASN 121 ASP 123 +196 ASN 121 GLU 124 +197 ASN 121 ILE 125 +198 GLU 122 GLU 124 +199 GLU 122 ILE 125 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ASN 135 ASP 139 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 ALA 181 LEU 185 +330 LEU 182 ALA 184 +331 LEU 182 LEU 185 +332 THR 183 LEU 185 +333 THR 183 GLU 186 +334 ALA 184 GLU 186 +335 ALA 184 THR 187 +336 ALA 184 ALA 188 +337 LEU 185 THR 187 +338 LEU 185 ALA 188 +339 GLU 186 ALA 188 +340 GLU 186 LEU 189 +341 THR 187 LEU 189 +342 THR 187 LYS 190 +343 ALA 188 LYS 190 +344 LEU 189 GLY 191 +345 GLY 191 ASP 193 +346 GLU 192 LYS 194 +347 ASP 193 ALA 195 +348 ASP 193 ALA 196 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 195 ALA 199 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.300687332956 + VDW energy between peptide-group centers: -389.514847482538 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.58090 + 2 VAL 7 ASN 28 -0.57882 + 3 VAL 7 THR 29 -0.59459 + 4 PRO 9 LYS 27 -0.38116 + 5 LEU 10 ALA 26 -0.45487 + 6 LEU 10 GLN 55 -0.49480 + 7 SER 11 ILE 25 -0.75109 + 8 SER 11 GLN 55 -0.91340 + 9 LEU 12 THR 23 -0.48403 + 10 LEU 12 LEU 24 -0.39210 + 11 LEU 12 LEU 54 -0.67781 + 12 GLY 13 MET 21 -0.31789 + 13 GLY 13 THR 22 -0.39923 + 14 GLY 13 VAL 53 -0.56007 + 15 ILE 14 MET 21 -0.40749 + 16 GLU 15 GLY 19 -0.47410 + 17 GLU 15 VAL 20 -0.79135 + 18 THR 16 GLY 18 -1.30777 + 19 THR 16 LEU 221 -0.31731 + 20 GLY 19 ARG 60 -0.69438 + 21 VAL 20 LYS 59 -0.45430 + 22 VAL 20 ARG 60 -0.61048 + 23 ALA 26 ASN 28 -0.54215 + 24 PRO 32 ILE 91 -0.36419 + 25 THR 33 ASP 90 -0.46961 + 26 LYS 34 THR 88 -0.32051 + 27 LYS 34 PHE 89 -0.45020 + 28 HIS 35 THR 88 -0.45374 + 29 SER 36 VAL 87 -0.42810 + 30 PHE 39 ARG 219 -0.86074 + 31 THR 41 ARG 80 -0.31265 + 32 THR 41 LEU 220 -0.31996 + 33 ALA 42 ARG 80 -0.30063 + 34 GLU 43 ASN 45 -0.67315 + 35 GLU 43 PRO 79 -0.68016 + 36 ASP 44 ALA 78 -0.30134 + 37 SER 47 ASP 73 -0.32395 + 38 SER 47 GLY 74 -0.37623 + 39 ALA 48 LEU 72 -0.43087 + 40 VAL 49 THR 223 -0.80560 + 41 SER 50 PHE 70 -0.69676 + 42 ILE 51 GLN 69 -0.87068 + 43 HIS 52 GLY 68 -0.62120 + 44 VAL 53 SER 66 -0.87941 + 45 LEU 54 ASN 64 -0.32433 + 46 LEU 54 LYS 65 -0.56789 + 47 GLN 55 ASN 64 -0.31032 + 48 ARG 60 ALA 62 -0.94539 + 49 ALA 61 ASP 63 -0.83007 + 50 ILE 85 ALA 101 -0.49418 + 51 ILE 85 LYS 102 -0.31783 + 52 GLU 86 ALA 101 -0.32124 + 53 PHE 89 HIS 98 -0.43657 + 54 ASP 90 LEU 97 -0.68776 + 55 ILE 91 GLY 95 -0.47393 + 56 ILE 91 ILE 96 -0.43018 + 57 ASP 92 ASP 94 -0.90759 + 58 ILE 96 ILE 114 -0.34742 + 59 LEU 97 THR 113 -0.52488 + 60 HIS 98 ILE 112 -0.56870 + 61 VAL 99 LYS 111 -0.46352 + 62 SER 100 GLU 109 -0.39370 + 63 SER 100 GLN 110 -0.52109 + 64 ALA 101 LYS 108 -0.32675 + 65 LYS 102 GLY 107 -0.52042 + 66 ASP 103 ASN 105 -0.70315 + 67 LYS 115 SER 117 -0.87428 + 68 LEU 120 GLU 124 -0.44859 + 69 ASN 121 ASP 123 -1.08316 + 70 ASN 121 GLU 124 -0.64077 + 71 GLU 122 GLU 124 -1.57363 + 72 GLU 122 ILE 125 -0.53139 + 73 ASP 123 ILE 125 -1.02081 + 74 ASP 123 GLN 126 -0.44577 + 75 GLU 124 GLN 126 -1.36325 + 76 GLU 124 LYS 127 -0.65717 + 77 ILE 125 LYS 127 -1.68271 + 78 ILE 125 MET 128 -0.42723 + 79 GLN 126 MET 128 -1.29903 + 80 GLN 126 VAL 129 -0.66266 + 81 LYS 127 VAL 129 -1.44035 + 82 LYS 127 ARG 130 -0.47073 + 83 MET 128 ARG 130 -0.73031 + 84 MET 128 ASP 131 -0.40419 + 85 VAL 129 ASP 131 -1.08388 + 86 ARG 130 ALA 132 -0.53237 + 87 ASP 131 GLU 133 -1.33513 + 88 ASP 131 ALA 134 -0.41815 + 89 ALA 132 ALA 134 -0.85467 + 90 ALA 132 ASN 135 -0.58003 + 91 GLU 133 ASN 135 -1.50820 + 92 ASN 135 GLU 137 -1.25883 + 93 ASN 135 ALA 138 -0.51320 + 94 ALA 136 ALA 138 -1.09280 + 95 ALA 136 ASP 139 -0.56828 + 96 GLU 137 ASP 139 -1.89259 + 97 GLU 137 ARG 140 -0.66322 + 98 ALA 138 ARG 140 -1.26543 + 99 ALA 138 LYS 141 -0.61737 +100 ASP 139 LYS 141 -1.19049 +101 ASP 139 PHE 142 -0.37588 +102 ARG 140 PHE 142 -0.68870 +103 ARG 140 GLU 143 -0.45679 +104 LYS 141 GLU 143 -1.48385 +105 LYS 141 GLU 144 -0.41369 +106 PHE 142 GLU 144 -0.85738 +107 PHE 142 LEU 145 -0.39723 +108 GLU 143 LEU 145 -1.57648 +109 GLU 143 VAL 146 -0.41607 +110 GLU 144 VAL 146 -0.70606 +111 GLU 144 GLN 147 -0.36031 +112 LEU 145 GLN 147 -1.13799 +113 LEU 145 THR 148 -0.37000 +114 VAL 146 THR 148 -0.68055 +115 VAL 146 ARG 149 -0.43287 +116 GLN 147 ARG 149 -1.16267 +117 GLN 147 ASN 150 -0.44263 +118 THR 148 ASN 150 -0.89428 +119 THR 148 GLN 151 -0.33621 +120 ARG 149 GLN 151 -1.62681 +121 ARG 149 GLY 152 -0.52884 +122 ASN 150 GLY 152 -1.08940 +123 ASN 150 ASP 153 -0.35467 +124 GLN 151 ASP 153 -1.11532 +125 GLN 151 HIS 154 -0.55505 +126 GLY 152 HIS 154 -1.77598 +127 GLY 152 LEU 155 -0.75756 +128 ASP 153 LEU 155 -1.29193 +129 ASP 153 LEU 156 -0.55694 +130 HIS 154 LEU 156 -1.03717 +131 HIS 154 HIS 157 -0.53069 +132 LEU 155 HIS 157 -0.97171 +133 LEU 155 SER 158 -0.50065 +134 LEU 156 SER 158 -0.95684 +135 LEU 156 THR 159 -0.53162 +136 HIS 157 THR 159 -1.00636 +137 SER 158 ARG 160 -0.51136 +138 SER 158 LYS 161 -0.34866 +139 THR 159 LYS 161 -1.23388 +140 THR 159 GLN 162 -0.32068 +141 ARG 160 GLN 162 -0.53965 +142 LYS 161 VAL 163 -1.42093 +143 LYS 161 GLU 164 -0.40981 +144 GLN 162 GLU 164 -0.80184 +145 GLN 162 GLU 165 -0.32970 +146 VAL 163 GLU 165 -1.15667 +147 VAL 163 ALA 166 -0.45410 +148 GLU 164 ALA 166 -1.32101 +149 ALA 166 ASP 168 -1.03682 +150 ALA 166 LYS 169 -0.48946 +151 GLY 167 LYS 169 -0.70881 +152 PRO 171 ASP 173 -1.23283 +153 PRO 171 ASP 174 -0.63365 +154 ALA 172 ASP 174 -1.35289 +155 ALA 172 LYS 175 -0.44572 +156 ASP 173 LYS 175 -0.83323 +157 ASP 174 THR 176 -0.79635 +158 ASP 174 ALA 177 -0.30280 +159 LYS 175 ALA 177 -0.83618 +160 LYS 175 ILE 178 -0.41417 +161 THR 176 ILE 178 -1.02609 +162 THR 176 GLU 179 -0.40500 +163 ALA 177 GLU 179 -1.00051 +164 ALA 177 SER 180 -0.53778 +165 ILE 178 SER 180 -1.37710 +166 ILE 178 ALA 181 -0.61185 +167 GLU 179 ALA 181 -1.06781 +168 GLU 179 LEU 182 -0.41998 +169 SER 180 LEU 182 -1.02934 +170 SER 180 THR 183 -0.42251 +171 ALA 181 THR 183 -1.13167 +172 ALA 181 ALA 184 -0.48968 +173 LEU 182 ALA 184 -1.15656 +174 LEU 182 LEU 185 -0.50501 +175 THR 183 LEU 185 -1.17635 +176 THR 183 GLU 186 -0.44420 +177 ALA 184 GLU 186 -1.13205 +178 ALA 184 THR 187 -0.57367 +179 LEU 185 THR 187 -1.33753 +180 LEU 185 ALA 188 -0.56662 +181 GLU 186 ALA 188 -1.11525 +182 GLU 186 LEU 189 -0.36122 +183 THR 187 LEU 189 -1.04810 +184 ALA 188 LYS 190 -0.71286 +185 ASP 193 ALA 195 -1.03395 +186 ASP 193 ALA 196 -0.40947 +187 LYS 194 ALA 196 -1.10280 +188 LYS 194 ILE 197 -0.57122 +189 ALA 195 ILE 197 -1.37020 +190 ALA 195 GLU 198 -0.80959 +191 ALA 196 GLU 198 -1.38171 +192 ALA 196 ALA 199 -0.42633 +193 ILE 197 ALA 199 -0.79775 +194 ILE 197 LYS 200 -0.40022 +195 GLU 198 LYS 200 -1.05223 +196 GLU 198 MET 201 -0.37108 +197 ALA 199 MET 201 -0.85710 +198 ALA 199 GLN 202 -0.42516 +199 LYS 200 GLN 202 -1.80293 +200 LYS 200 GLU 203 -0.58545 +201 MET 201 GLU 203 -1.19919 +202 MET 201 LEU 204 -0.53934 +203 GLN 202 LEU 204 -1.47763 +204 GLN 202 ALA 205 -0.70252 +205 GLU 203 ALA 205 -1.33956 +206 GLU 203 GLN 206 -0.38278 +207 LEU 204 GLN 206 -0.90771 +208 LEU 204 VAL 207 -0.36798 +209 ALA 205 VAL 207 -0.67291 +210 SER 208 LYS 210 -0.93032 +211 SER 208 LEU 211 -0.37724 +212 GLN 209 LEU 211 -0.84727 +213 GLN 209 MET 212 -0.35185 +214 LYS 210 MET 212 -1.19690 +215 LYS 210 GLU 213 -0.47264 +216 LEU 211 GLU 213 -1.27379 +217 LEU 211 ILE 214 -0.68580 +218 MET 212 ILE 214 -1.28182 +219 MET 212 ALA 215 -0.60041 +220 GLU 213 ALA 215 -1.01183 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.58090 + 2 VAL 7 THR 29 -0.59459 + 3 PRO 9 LYS 27 -0.38116 + 4 LEU 10 ALA 26 -0.45487 + 5 SER 11 ILE 25 -0.75109 + 6 SER 11 GLN 55 -0.91340 + 7 LEU 12 THR 23 -0.48403 + 8 LEU 12 LEU 54 -0.67781 + 9 GLY 13 THR 22 -0.39923 + 10 GLY 13 VAL 53 -0.56007 + 11 ILE 14 MET 21 -0.40749 + 12 GLU 15 VAL 20 -0.79135 + 13 THR 16 GLY 18 -1.30777 + 14 THR 16 LEU 221 -0.31731 + 15 GLY 19 ARG 60 -0.69438 + 16 VAL 20 LYS 59 -0.45430 + 17 ALA 26 ASN 28 -0.54215 + 18 PRO 32 ILE 91 -0.36419 + 19 THR 33 ASP 90 -0.46961 + 20 LYS 34 PHE 89 -0.45020 + 21 HIS 35 THR 88 -0.45374 + 22 SER 36 VAL 87 -0.42810 + 23 PHE 39 ARG 219 -0.86074 + 24 THR 41 ARG 80 -0.31265 + 25 THR 41 LEU 220 -0.31996 + 26 GLU 43 ASN 45 -0.67315 + 27 GLU 43 PRO 79 -0.68016 + 28 ASP 44 ALA 78 -0.30134 + 29 SER 47 GLY 74 -0.37623 + 30 ALA 48 LEU 72 -0.43087 + 31 VAL 49 THR 223 -0.80560 + 32 SER 50 PHE 70 -0.69676 + 33 ILE 51 GLN 69 -0.87068 + 34 HIS 52 GLY 68 -0.62120 + 35 VAL 53 SER 66 -0.87941 + 36 LEU 54 LYS 65 -0.56789 + 37 GLN 55 ASN 64 -0.31032 + 38 ARG 60 ALA 62 -0.94539 + 39 ALA 61 ASP 63 -0.83007 + 40 ILE 85 ALA 101 -0.49418 + 41 PHE 89 HIS 98 -0.43657 + 42 ASP 90 LEU 97 -0.68776 + 43 ILE 91 GLY 95 -0.47393 + 44 ASP 92 ASP 94 -0.90759 + 45 ILE 96 ILE 114 -0.34742 + 46 LEU 97 THR 113 -0.52488 + 47 HIS 98 ILE 112 -0.56870 + 48 VAL 99 LYS 111 -0.46352 + 49 SER 100 GLN 110 -0.52109 + 50 ALA 101 LYS 108 -0.32675 + 51 LYS 102 GLY 107 -0.52042 + 52 ASP 103 ASN 105 -0.70315 + 53 LYS 115 SER 117 -0.87428 + 54 LEU 120 GLU 124 -0.44859 + 55 ASN 121 ASP 123 -1.08316 + 56 ASN 121 GLU 124 -0.64077 + 57 GLU 122 GLU 124 -1.57363 + 58 GLU 122 ILE 125 -0.53139 + 59 ASP 123 ILE 125 -1.02081 + 60 ASP 123 GLN 126 -0.44577 + 61 GLU 124 GLN 126 -1.36325 + 62 GLU 124 LYS 127 -0.65717 + 63 ILE 125 LYS 127 -1.68271 + 64 ILE 125 MET 128 -0.42723 + 65 GLN 126 MET 128 -1.29903 + 66 GLN 126 VAL 129 -0.66266 + 67 LYS 127 VAL 129 -1.44035 + 68 LYS 127 ARG 130 -0.47073 + 69 MET 128 ARG 130 -0.73031 + 70 MET 128 ASP 131 -0.40419 + 71 VAL 129 ASP 131 -1.08388 + 72 ARG 130 ALA 132 -0.53237 + 73 ASP 131 GLU 133 -1.33513 + 74 ASP 131 ALA 134 -0.41815 + 75 ALA 132 ALA 134 -0.85467 + 76 ALA 132 ASN 135 -0.58003 + 77 GLU 133 ASN 135 -1.50820 + 78 ASN 135 GLU 137 -1.25883 + 79 ASN 135 ALA 138 -0.51320 + 80 ALA 136 ALA 138 -1.09280 + 81 ALA 136 ASP 139 -0.56828 + 82 GLU 137 ASP 139 -1.89259 + 83 GLU 137 ARG 140 -0.66322 + 84 ALA 138 ARG 140 -1.26543 + 85 ALA 138 LYS 141 -0.61737 + 86 ASP 139 LYS 141 -1.19049 + 87 ASP 139 PHE 142 -0.37588 + 88 ARG 140 PHE 142 -0.68870 + 89 ARG 140 GLU 143 -0.45679 + 90 LYS 141 GLU 143 -1.48385 + 91 LYS 141 GLU 144 -0.41369 + 92 PHE 142 GLU 144 -0.85738 + 93 PHE 142 LEU 145 -0.39723 + 94 GLU 143 LEU 145 -1.57648 + 95 GLU 143 VAL 146 -0.41607 + 96 GLU 144 VAL 146 -0.70606 + 97 GLU 144 GLN 147 -0.36031 + 98 LEU 145 GLN 147 -1.13799 + 99 LEU 145 THR 148 -0.37000 +100 VAL 146 THR 148 -0.68055 +101 VAL 146 ARG 149 -0.43287 +102 GLN 147 ARG 149 -1.16267 +103 GLN 147 ASN 150 -0.44263 +104 THR 148 ASN 150 -0.89428 +105 THR 148 GLN 151 -0.33621 +106 ARG 149 GLN 151 -1.62681 +107 ARG 149 GLY 152 -0.52884 +108 ASN 150 GLY 152 -1.08940 +109 ASN 150 ASP 153 -0.35467 +110 GLN 151 ASP 153 -1.11532 +111 GLN 151 HIS 154 -0.55505 +112 GLY 152 HIS 154 -1.77598 +113 GLY 152 LEU 155 -0.75756 +114 ASP 153 LEU 155 -1.29193 +115 ASP 153 LEU 156 -0.55694 +116 HIS 154 LEU 156 -1.03717 +117 HIS 154 HIS 157 -0.53069 +118 LEU 155 HIS 157 -0.97171 +119 LEU 155 SER 158 -0.50065 +120 LEU 156 SER 158 -0.95684 +121 LEU 156 THR 159 -0.53162 +122 HIS 157 THR 159 -1.00636 +123 SER 158 ARG 160 -0.51136 +124 SER 158 LYS 161 -0.34866 +125 THR 159 LYS 161 -1.23388 +126 THR 159 GLN 162 -0.32068 +127 ARG 160 GLN 162 -0.53965 +128 LYS 161 VAL 163 -1.42093 +129 LYS 161 GLU 164 -0.40981 +130 GLN 162 GLU 164 -0.80184 +131 GLN 162 GLU 165 -0.32970 +132 VAL 163 GLU 165 -1.15667 +133 VAL 163 ALA 166 -0.45410 +134 GLU 164 ALA 166 -1.32101 +135 ALA 166 ASP 168 -1.03682 +136 ALA 166 LYS 169 -0.48946 +137 GLY 167 LYS 169 -0.70881 +138 PRO 171 ASP 173 -1.23283 +139 PRO 171 ASP 174 -0.63365 +140 ALA 172 ASP 174 -1.35289 +141 ALA 172 LYS 175 -0.44572 +142 ASP 173 LYS 175 -0.83323 +143 ASP 174 THR 176 -0.79635 +144 ASP 174 ALA 177 -0.30280 +145 LYS 175 ALA 177 -0.83618 +146 LYS 175 ILE 178 -0.41417 +147 THR 176 ILE 178 -1.02609 +148 THR 176 GLU 179 -0.40500 +149 ALA 177 GLU 179 -1.00051 +150 ALA 177 SER 180 -0.53778 +151 ILE 178 SER 180 -1.37710 +152 ILE 178 ALA 181 -0.61185 +153 GLU 179 ALA 181 -1.06781 +154 GLU 179 LEU 182 -0.41998 +155 SER 180 LEU 182 -1.02934 +156 SER 180 THR 183 -0.42251 +157 ALA 181 THR 183 -1.13167 +158 ALA 181 ALA 184 -0.48968 +159 LEU 182 ALA 184 -1.15656 +160 LEU 182 LEU 185 -0.50501 +161 THR 183 LEU 185 -1.17635 +162 THR 183 GLU 186 -0.44420 +163 ALA 184 GLU 186 -1.13205 +164 ALA 184 THR 187 -0.57367 +165 LEU 185 THR 187 -1.33753 +166 LEU 185 ALA 188 -0.56662 +167 GLU 186 ALA 188 -1.11525 +168 GLU 186 LEU 189 -0.36122 +169 THR 187 LEU 189 -1.04810 +170 ALA 188 LYS 190 -0.71286 +171 ASP 193 ALA 195 -1.03395 +172 ASP 193 ALA 196 -0.40947 +173 LYS 194 ALA 196 -1.10280 +174 LYS 194 ILE 197 -0.57122 +175 ALA 195 ILE 197 -1.37020 +176 ALA 195 GLU 198 -0.80959 +177 ALA 196 GLU 198 -1.38171 +178 ALA 196 ALA 199 -0.42633 +179 ILE 197 ALA 199 -0.79775 +180 ILE 197 LYS 200 -0.40022 +181 GLU 198 LYS 200 -1.05223 +182 GLU 198 MET 201 -0.37108 +183 ALA 199 MET 201 -0.85710 +184 ALA 199 GLN 202 -0.42516 +185 LYS 200 GLN 202 -1.80293 +186 LYS 200 GLU 203 -0.58545 +187 MET 201 GLU 203 -1.19919 +188 MET 201 LEU 204 -0.53934 +189 GLN 202 LEU 204 -1.47763 +190 GLN 202 ALA 205 -0.70252 +191 GLU 203 ALA 205 -1.33956 +192 GLU 203 GLN 206 -0.38278 +193 LEU 204 GLN 206 -0.90771 +194 LEU 204 VAL 207 -0.36798 +195 ALA 205 VAL 207 -0.67291 +196 SER 208 LYS 210 -0.93032 +197 SER 208 LEU 211 -0.37724 +198 GLN 209 LEU 211 -0.84727 +199 GLN 209 MET 212 -0.35185 +200 LYS 210 MET 212 -1.19690 +201 LYS 210 GLU 213 -0.47264 +202 LEU 211 GLU 213 -1.27379 +203 LEU 211 ILE 214 -0.68580 +204 MET 212 ILE 214 -1.28182 +205 MET 212 ALA 215 -0.60041 +206 GLU 213 ALA 215 -1.01183 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.378182568383933 1 + roznica 0.377478625611377 1 + roznica 0.376777860344606 1 + roznica 0.376080862119038 1 + roznica 0.375388197463945 1 + roznica 0.374700411968025 1 + roznica 0.374018032226037 1 + roznica 0.373341567637211 1 + roznica 0.372671512040408 1 + roznica 0.372008345140194 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.041090796430 + VDW energy between peptide-group centers: -391.510830130323 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.57858 + 2 VAL 7 ASN 28 -0.57766 + 3 VAL 7 THR 29 -0.59512 + 4 PRO 9 LYS 27 -0.38322 + 5 LEU 10 ALA 26 -0.45144 + 6 LEU 10 GLN 55 -0.49766 + 7 SER 11 ILE 25 -0.75251 + 8 SER 11 GLN 55 -0.91116 + 9 LEU 12 THR 23 -0.48480 + 10 LEU 12 LEU 24 -0.39552 + 11 LEU 12 LEU 54 -0.68293 + 12 GLY 13 MET 21 -0.31638 + 13 GLY 13 THR 22 -0.39555 + 14 GLY 13 VAL 53 -0.56319 + 15 ILE 14 MET 21 -0.40570 + 16 GLU 15 GLY 19 -0.47213 + 17 GLU 15 VAL 20 -0.80256 + 18 THR 16 GLY 18 -1.30750 + 19 THR 16 LEU 221 -0.31652 + 20 GLY 19 ARG 60 -0.69340 + 21 VAL 20 LYS 59 -0.44980 + 22 VAL 20 ARG 60 -0.60749 + 23 ALA 26 ASN 28 -0.54087 + 24 PRO 32 ILE 91 -0.36993 + 25 THR 33 ASP 90 -0.47122 + 26 LYS 34 THR 88 -0.32293 + 27 LYS 34 PHE 89 -0.45599 + 28 HIS 35 THR 88 -0.45757 + 29 SER 36 VAL 87 -0.42410 + 30 PHE 39 ARG 219 -0.84843 + 31 THR 41 ARG 80 -0.30993 + 32 THR 41 LEU 220 -0.31864 + 33 GLU 43 ASN 45 -0.69365 + 34 GLU 43 PRO 79 -0.62010 + 35 ASP 44 ALA 78 -0.30058 + 36 SER 47 ASP 73 -0.32754 + 37 SER 47 GLY 74 -0.37402 + 38 ALA 48 LEU 72 -0.42864 + 39 VAL 49 THR 223 -0.80142 + 40 SER 50 PHE 70 -0.70763 + 41 ILE 51 GLN 69 -0.88398 + 42 HIS 52 GLY 68 -0.61778 + 43 VAL 53 SER 66 -0.87210 + 44 LEU 54 ASN 64 -0.32384 + 45 LEU 54 LYS 65 -0.56618 + 46 GLN 55 ASN 64 -0.30936 + 47 ARG 60 ALA 62 -0.94513 + 48 ALA 61 ASP 63 -0.83135 + 49 ILE 85 ALA 101 -0.49304 + 50 ILE 85 LYS 102 -0.31631 + 51 GLU 86 ALA 101 -0.32151 + 52 PHE 89 HIS 98 -0.43547 + 53 ASP 90 LEU 97 -0.68357 + 54 ILE 91 GLY 95 -0.47001 + 55 ILE 91 ILE 96 -0.43094 + 56 ASP 92 ASP 94 -0.89720 + 57 ILE 96 ILE 114 -0.34625 + 58 LEU 97 THR 113 -0.52894 + 59 HIS 98 ILE 112 -0.57203 + 60 VAL 99 LYS 111 -0.45946 + 61 SER 100 GLU 109 -0.38797 + 62 SER 100 GLN 110 -0.51610 + 63 ALA 101 LYS 108 -0.32499 + 64 LYS 102 GLY 107 -0.51760 + 65 ASP 103 ASN 105 -0.69556 + 66 LYS 115 SER 117 -0.87029 + 67 LEU 120 GLU 124 -0.43949 + 68 ASN 121 ASP 123 -1.06829 + 69 ASN 121 GLU 124 -0.60469 + 70 GLU 122 GLU 124 -1.46544 + 71 GLU 122 ILE 125 -0.52381 + 72 ASP 123 ILE 125 -1.05607 + 73 ASP 123 GLN 126 -0.46517 + 74 GLU 124 GLN 126 -1.43619 + 75 GLU 124 LYS 127 -0.65918 + 76 ILE 125 LYS 127 -1.60826 + 77 ILE 125 MET 128 -0.42320 + 78 GLN 126 MET 128 -1.25123 + 79 GLN 126 VAL 129 -0.64727 + 80 LYS 127 VAL 129 -1.49194 + 81 LYS 127 ARG 130 -0.47901 + 82 MET 128 ARG 130 -0.73916 + 83 MET 128 ASP 131 -0.40449 + 84 VAL 129 ASP 131 -1.07278 + 85 ARG 130 ALA 132 -0.55632 + 86 ASP 131 GLU 133 -1.39064 + 87 ASP 131 ALA 134 -0.42461 + 88 ALA 132 ALA 134 -0.86372 + 89 ALA 132 ASN 135 -0.54681 + 90 GLU 133 ASN 135 -1.36575 + 91 ASN 135 GLU 137 -1.32457 + 92 ASN 135 ALA 138 -0.53061 + 93 ALA 136 ALA 138 -1.09933 + 94 ALA 136 ASP 139 -0.55918 + 95 GLU 137 ASP 139 -1.77873 + 96 GLU 137 ARG 140 -0.63894 + 97 ALA 138 ARG 140 -1.28432 + 98 ALA 138 LYS 141 -0.61287 + 99 ASP 139 LYS 141 -1.19390 +100 ASP 139 PHE 142 -0.39394 +101 ARG 140 PHE 142 -0.71961 +102 ARG 140 GLU 143 -0.46975 +103 LYS 141 GLU 143 -1.50481 +104 LYS 141 GLU 144 -0.41485 +105 PHE 142 GLU 144 -0.85579 +106 PHE 142 LEU 145 -0.39123 +107 GLU 143 LEU 145 -1.48383 +108 GLU 143 VAL 146 -0.40683 +109 GLU 144 VAL 146 -0.72089 +110 GLU 144 GLN 147 -0.35596 +111 LEU 145 GLN 147 -1.10635 +112 LEU 145 THR 148 -0.37566 +113 VAL 146 THR 148 -0.69305 +114 VAL 146 ARG 149 -0.44383 +115 GLN 147 ARG 149 -1.19646 +116 GLN 147 ASN 150 -0.44783 +117 THR 148 ASN 150 -0.89485 +118 THR 148 GLN 151 -0.33912 +119 ARG 149 GLN 151 -1.56209 +120 ARG 149 GLY 152 -0.51000 +121 ASN 150 GLY 152 -1.07532 +122 ASN 150 ASP 153 -0.35632 +123 GLN 151 ASP 153 -1.12977 +124 GLN 151 HIS 154 -0.55783 +125 GLY 152 HIS 154 -1.76715 +126 GLY 152 LEU 155 -0.75818 +127 ASP 153 LEU 155 -1.29903 +128 ASP 153 LEU 156 -0.56032 +129 HIS 154 LEU 156 -1.04637 +130 HIS 154 HIS 157 -0.53608 +131 LEU 155 HIS 157 -0.98414 +132 LEU 155 SER 158 -0.50237 +133 LEU 156 SER 158 -0.94704 +134 LEU 156 THR 159 -0.51980 +135 HIS 157 THR 159 -1.00488 +136 SER 158 ARG 160 -0.53370 +137 SER 158 LYS 161 -0.36423 +138 THR 159 LYS 161 -1.25896 +139 THR 159 GLN 162 -0.32394 +140 ARG 160 GLN 162 -0.54533 +141 LYS 161 VAL 163 -1.34680 +142 LYS 161 GLU 164 -0.40828 +143 GLN 162 GLU 164 -0.84719 +144 GLN 162 GLU 165 -0.34377 +145 VAL 163 GLU 165 -1.19442 +146 VAL 163 ALA 166 -0.45477 +147 GLU 164 ALA 166 -1.26865 +148 ALA 166 ASP 168 -1.02938 +149 ALA 166 LYS 169 -0.48831 +150 GLY 167 LYS 169 -0.70254 +151 PRO 171 ASP 173 -1.22494 +152 PRO 171 ASP 174 -0.63099 +153 ALA 172 ASP 174 -1.35072 +154 ALA 172 LYS 175 -0.44645 +155 ASP 173 LYS 175 -0.83707 +156 ASP 174 THR 176 -0.79378 +157 ASP 174 ALA 177 -0.30711 +158 LYS 175 ALA 177 -0.85002 +159 LYS 175 ILE 178 -0.41672 +160 THR 176 ILE 178 -1.02103 +161 THR 176 GLU 179 -0.40204 +162 ALA 177 GLU 179 -0.99016 +163 ALA 177 SER 180 -0.52840 +164 ILE 178 SER 180 -1.34867 +165 ILE 178 ALA 181 -0.60921 +166 GLU 179 ALA 181 -1.07341 +167 GLU 179 LEU 182 -0.42504 +168 SER 180 LEU 182 -1.03093 +169 SER 180 THR 183 -0.42663 +170 ALA 181 THR 183 -1.12703 +171 ALA 181 ALA 184 -0.49221 +172 LEU 182 ALA 184 -1.16438 +173 LEU 182 LEU 185 -0.50480 +174 THR 183 LEU 185 -1.16782 +175 THR 183 GLU 186 -0.44289 +176 ALA 184 GLU 186 -1.13005 +177 ALA 184 THR 187 -0.57428 +178 LEU 185 THR 187 -1.35163 +179 LEU 185 ALA 188 -0.57222 +180 GLU 186 ALA 188 -1.12134 +181 GLU 186 LEU 189 -0.36222 +182 THR 187 LEU 189 -1.05299 +183 ALA 188 LYS 190 -0.70977 +184 ASP 193 ALA 195 -1.03282 +185 ASP 193 ALA 196 -0.41168 +186 LYS 194 ALA 196 -1.12430 +187 LYS 194 ILE 197 -0.57226 +188 ALA 195 ILE 197 -1.35794 +189 ALA 195 GLU 198 -0.80155 +190 ALA 196 GLU 198 -1.37989 +191 ALA 196 ALA 199 -0.43151 +192 ILE 197 ALA 199 -0.80698 +193 ILE 197 LYS 200 -0.41054 +194 GLU 198 LYS 200 -1.08916 +195 GLU 198 MET 201 -0.37630 +196 ALA 199 MET 201 -0.84696 +197 ALA 199 GLN 202 -0.42161 +198 LYS 200 GLN 202 -1.77116 +199 LYS 200 GLU 203 -0.57691 +200 MET 201 GLU 203 -1.20062 +201 MET 201 LEU 204 -0.54359 +202 GLN 202 LEU 204 -1.49220 +203 GLN 202 ALA 205 -0.70668 +204 GLU 203 ALA 205 -1.33783 +205 GLU 203 GLN 206 -0.38187 +206 LEU 204 GLN 206 -0.90469 +207 LEU 204 VAL 207 -0.36753 +208 ALA 205 VAL 207 -0.67099 +209 SER 208 LYS 210 -0.92847 +210 SER 208 LEU 211 -0.38058 +211 GLN 209 LEU 211 -0.85503 +212 GLN 209 MET 212 -0.35370 +213 LYS 210 MET 212 -1.18960 +214 LYS 210 GLU 213 -0.47177 +215 LEU 211 GLU 213 -1.27772 +216 LEU 211 ILE 214 -0.68408 +217 MET 212 ILE 214 -1.28086 +218 MET 212 ALA 215 -0.60505 +219 GLU 213 ALA 215 -1.02841 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.57858 + 2 VAL 7 THR 29 -0.59512 + 3 PRO 9 LYS 27 -0.38322 + 4 LEU 10 ALA 26 -0.45144 + 5 SER 11 ILE 25 -0.75251 + 6 SER 11 GLN 55 -0.91116 + 7 LEU 12 THR 23 -0.48480 + 8 LEU 12 LEU 54 -0.68293 + 9 GLY 13 THR 22 -0.39555 + 10 GLY 13 VAL 53 -0.56319 + 11 ILE 14 MET 21 -0.40570 + 12 GLU 15 VAL 20 -0.80256 + 13 THR 16 GLY 18 -1.30750 + 14 THR 16 LEU 221 -0.31652 + 15 GLY 19 ARG 60 -0.69340 + 16 VAL 20 LYS 59 -0.44980 + 17 ALA 26 ASN 28 -0.54087 + 18 PRO 32 ILE 91 -0.36993 + 19 THR 33 ASP 90 -0.47122 + 20 LYS 34 PHE 89 -0.45599 + 21 HIS 35 THR 88 -0.45757 + 22 SER 36 VAL 87 -0.42410 + 23 PHE 39 ARG 219 -0.84843 + 24 THR 41 ARG 80 -0.30993 + 25 THR 41 LEU 220 -0.31864 + 26 GLU 43 ASN 45 -0.69365 + 27 GLU 43 PRO 79 -0.62010 + 28 ASP 44 ALA 78 -0.30058 + 29 SER 47 GLY 74 -0.37402 + 30 ALA 48 LEU 72 -0.42864 + 31 VAL 49 THR 223 -0.80142 + 32 SER 50 PHE 70 -0.70763 + 33 ILE 51 GLN 69 -0.88398 + 34 HIS 52 GLY 68 -0.61778 + 35 VAL 53 SER 66 -0.87210 + 36 LEU 54 LYS 65 -0.56618 + 37 GLN 55 ASN 64 -0.30936 + 38 ARG 60 ALA 62 -0.94513 + 39 ALA 61 ASP 63 -0.83135 + 40 ILE 85 ALA 101 -0.49304 + 41 PHE 89 HIS 98 -0.43547 + 42 ASP 90 LEU 97 -0.68357 + 43 ILE 91 GLY 95 -0.47001 + 44 ASP 92 ASP 94 -0.89720 + 45 ILE 96 ILE 114 -0.34625 + 46 LEU 97 THR 113 -0.52894 + 47 HIS 98 ILE 112 -0.57203 + 48 VAL 99 LYS 111 -0.45946 + 49 SER 100 GLN 110 -0.51610 + 50 ALA 101 LYS 108 -0.32499 + 51 LYS 102 GLY 107 -0.51760 + 52 ASP 103 ASN 105 -0.69556 + 53 LYS 115 SER 117 -0.87029 + 54 LEU 120 GLU 124 -0.43949 + 55 ASN 121 ASP 123 -1.06829 + 56 ASN 121 GLU 124 -0.60469 + 57 GLU 122 GLU 124 -1.46544 + 58 GLU 122 ILE 125 -0.52381 + 59 ASP 123 ILE 125 -1.05607 + 60 ASP 123 GLN 126 -0.46517 + 61 GLU 124 GLN 126 -1.43619 + 62 GLU 124 LYS 127 -0.65918 + 63 ILE 125 LYS 127 -1.60826 + 64 ILE 125 MET 128 -0.42320 + 65 GLN 126 MET 128 -1.25123 + 66 GLN 126 VAL 129 -0.64727 + 67 LYS 127 VAL 129 -1.49194 + 68 LYS 127 ARG 130 -0.47901 + 69 MET 128 ARG 130 -0.73916 + 70 MET 128 ASP 131 -0.40449 + 71 VAL 129 ASP 131 -1.07278 + 72 ARG 130 ALA 132 -0.55632 + 73 ASP 131 GLU 133 -1.39064 + 74 ASP 131 ALA 134 -0.42461 + 75 ALA 132 ALA 134 -0.86372 + 76 ALA 132 ASN 135 -0.54681 + 77 GLU 133 ASN 135 -1.36575 + 78 ASN 135 GLU 137 -1.32457 + 79 ASN 135 ALA 138 -0.53061 + 80 ALA 136 ALA 138 -1.09933 + 81 ALA 136 ASP 139 -0.55918 + 82 GLU 137 ASP 139 -1.77873 + 83 GLU 137 ARG 140 -0.63894 + 84 ALA 138 ARG 140 -1.28432 + 85 ALA 138 LYS 141 -0.61287 + 86 ASP 139 LYS 141 -1.19390 + 87 ASP 139 PHE 142 -0.39394 + 88 ARG 140 PHE 142 -0.71961 + 89 ARG 140 GLU 143 -0.46975 + 90 LYS 141 GLU 143 -1.50481 + 91 LYS 141 GLU 144 -0.41485 + 92 PHE 142 GLU 144 -0.85579 + 93 PHE 142 LEU 145 -0.39123 + 94 GLU 143 LEU 145 -1.48383 + 95 GLU 143 VAL 146 -0.40683 + 96 GLU 144 VAL 146 -0.72089 + 97 GLU 144 GLN 147 -0.35596 + 98 LEU 145 GLN 147 -1.10635 + 99 LEU 145 THR 148 -0.37566 +100 VAL 146 THR 148 -0.69305 +101 VAL 146 ARG 149 -0.44383 +102 GLN 147 ARG 149 -1.19646 +103 GLN 147 ASN 150 -0.44783 +104 THR 148 ASN 150 -0.89485 +105 THR 148 GLN 151 -0.33912 +106 ARG 149 GLN 151 -1.56209 +107 ARG 149 GLY 152 -0.51000 +108 ASN 150 GLY 152 -1.07532 +109 ASN 150 ASP 153 -0.35632 +110 GLN 151 ASP 153 -1.12977 +111 GLN 151 HIS 154 -0.55783 +112 GLY 152 HIS 154 -1.76715 +113 GLY 152 LEU 155 -0.75818 +114 ASP 153 LEU 155 -1.29903 +115 ASP 153 LEU 156 -0.56032 +116 HIS 154 LEU 156 -1.04637 +117 HIS 154 HIS 157 -0.53608 +118 LEU 155 HIS 157 -0.98414 +119 LEU 155 SER 158 -0.50237 +120 LEU 156 SER 158 -0.94704 +121 LEU 156 THR 159 -0.51980 +122 HIS 157 THR 159 -1.00488 +123 SER 158 ARG 160 -0.53370 +124 SER 158 LYS 161 -0.36423 +125 THR 159 LYS 161 -1.25896 +126 THR 159 GLN 162 -0.32394 +127 ARG 160 GLN 162 -0.54533 +128 LYS 161 VAL 163 -1.34680 +129 LYS 161 GLU 164 -0.40828 +130 GLN 162 GLU 164 -0.84719 +131 GLN 162 GLU 165 -0.34377 +132 VAL 163 GLU 165 -1.19442 +133 VAL 163 ALA 166 -0.45477 +134 GLU 164 ALA 166 -1.26865 +135 ALA 166 ASP 168 -1.02938 +136 ALA 166 LYS 169 -0.48831 +137 GLY 167 LYS 169 -0.70254 +138 PRO 171 ASP 173 -1.22494 +139 PRO 171 ASP 174 -0.63099 +140 ALA 172 ASP 174 -1.35072 +141 ALA 172 LYS 175 -0.44645 +142 ASP 173 LYS 175 -0.83707 +143 ASP 174 THR 176 -0.79378 +144 ASP 174 ALA 177 -0.30711 +145 LYS 175 ALA 177 -0.85002 +146 LYS 175 ILE 178 -0.41672 +147 THR 176 ILE 178 -1.02103 +148 THR 176 GLU 179 -0.40204 +149 ALA 177 GLU 179 -0.99016 +150 ALA 177 SER 180 -0.52840 +151 ILE 178 SER 180 -1.34867 +152 ILE 178 ALA 181 -0.60921 +153 GLU 179 ALA 181 -1.07341 +154 GLU 179 LEU 182 -0.42504 +155 SER 180 LEU 182 -1.03093 +156 SER 180 THR 183 -0.42663 +157 ALA 181 THR 183 -1.12703 +158 ALA 181 ALA 184 -0.49221 +159 LEU 182 ALA 184 -1.16438 +160 LEU 182 LEU 185 -0.50480 +161 THR 183 LEU 185 -1.16782 +162 THR 183 GLU 186 -0.44289 +163 ALA 184 GLU 186 -1.13005 +164 ALA 184 THR 187 -0.57428 +165 LEU 185 THR 187 -1.35163 +166 LEU 185 ALA 188 -0.57222 +167 GLU 186 ALA 188 -1.12134 +168 GLU 186 LEU 189 -0.36222 +169 THR 187 LEU 189 -1.05299 +170 ALA 188 LYS 190 -0.70977 +171 ASP 193 ALA 195 -1.03282 +172 ASP 193 ALA 196 -0.41168 +173 LYS 194 ALA 196 -1.12430 +174 LYS 194 ILE 197 -0.57226 +175 ALA 195 ILE 197 -1.35794 +176 ALA 195 GLU 198 -0.80155 +177 ALA 196 GLU 198 -1.37989 +178 ALA 196 ALA 199 -0.43151 +179 ILE 197 ALA 199 -0.80698 +180 ILE 197 LYS 200 -0.41054 +181 GLU 198 LYS 200 -1.08916 +182 GLU 198 MET 201 -0.37630 +183 ALA 199 MET 201 -0.84696 +184 ALA 199 GLN 202 -0.42161 +185 LYS 200 GLN 202 -1.77116 +186 LYS 200 GLU 203 -0.57691 +187 MET 201 GLU 203 -1.20062 +188 MET 201 LEU 204 -0.54359 +189 GLN 202 LEU 204 -1.49220 +190 GLN 202 ALA 205 -0.70668 +191 GLU 203 ALA 205 -1.33783 +192 GLU 203 GLN 206 -0.38187 +193 LEU 204 GLN 206 -0.90469 +194 LEU 204 VAL 207 -0.36753 +195 ALA 205 VAL 207 -0.67099 +196 SER 208 LYS 210 -0.92847 +197 SER 208 LEU 211 -0.38058 +198 GLN 209 LEU 211 -0.85503 +199 GLN 209 MET 212 -0.35370 +200 LYS 210 MET 212 -1.18960 +201 LYS 210 GLU 213 -0.47177 +202 LEU 211 GLU 213 -1.27772 +203 LEU 211 ILE 214 -0.68408 +204 MET 212 ILE 214 -1.28086 +205 MET 212 ALA 215 -0.60505 +206 GLU 213 ALA 215 -1.02841 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.371352515989093 1 + roznica 0.370704496891049 1 + roznica 0.370064731038649 1 + roznica 0.369433650632774 1 + roznica 0.368811677025296 1 + roznica 0.368199220544005 1 + roznica 0.367596680106576 1 + roznica 0.367004442583688 1 + roznica 0.366422881948810 1 + roznica 0.365852358260807 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.815190666843 + VDW energy between peptide-group centers: -392.963067831144 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.57416 + 2 VAL 7 ASN 28 -0.57785 + 3 VAL 7 THR 29 -0.59433 + 4 PRO 9 LYS 27 -0.38583 + 5 LEU 10 ALA 26 -0.44789 + 6 LEU 10 GLN 55 -0.49952 + 7 LEU 10 GLY 56 -0.30171 + 8 SER 11 ILE 25 -0.75371 + 9 SER 11 GLN 55 -0.90996 + 10 LEU 12 THR 23 -0.48556 + 11 LEU 12 LEU 24 -0.39805 + 12 LEU 12 LEU 54 -0.68662 + 13 GLY 13 MET 21 -0.31440 + 14 GLY 13 THR 22 -0.39372 + 15 GLY 13 VAL 53 -0.56775 + 16 ILE 14 MET 21 -0.40502 + 17 GLU 15 GLY 19 -0.47046 + 18 GLU 15 VAL 20 -0.81402 + 19 THR 16 GLY 18 -1.30119 + 20 THR 16 LEU 221 -0.31709 + 21 GLY 19 ARG 60 -0.68832 + 22 VAL 20 LYS 59 -0.44453 + 23 VAL 20 ARG 60 -0.60274 + 24 ALA 26 ASN 28 -0.53625 + 25 PRO 32 ILE 91 -0.37532 + 26 THR 33 ASP 90 -0.47253 + 27 LYS 34 THR 88 -0.32531 + 28 LYS 34 PHE 89 -0.46188 + 29 HIS 35 THR 88 -0.46098 + 30 SER 36 VAL 87 -0.42010 + 31 PHE 39 ARG 219 -0.83535 + 32 SER 40 LEU 220 -0.30174 + 33 THR 41 ARG 80 -0.30663 + 34 THR 41 LEU 220 -0.31826 + 35 GLU 43 ASN 45 -0.71776 + 36 GLU 43 PRO 79 -0.56612 + 37 SER 47 ASP 73 -0.33253 + 38 SER 47 GLY 74 -0.37159 + 39 ALA 48 LEU 72 -0.42776 + 40 VAL 49 THR 223 -0.79647 + 41 SER 50 PHE 70 -0.71930 + 42 ILE 51 GLN 69 -0.89927 + 43 HIS 52 GLY 68 -0.61397 + 44 VAL 53 SER 66 -0.86425 + 45 LEU 54 ASN 64 -0.32415 + 46 LEU 54 LYS 65 -0.56284 + 47 GLN 55 ASN 64 -0.30889 + 48 ARG 60 ALA 62 -0.94506 + 49 ALA 61 ASP 63 -0.83418 + 50 ILE 85 ALA 101 -0.49319 + 51 ILE 85 LYS 102 -0.31403 + 52 GLU 86 ALA 101 -0.32072 + 53 PHE 89 HIS 98 -0.43328 + 54 ASP 90 LEU 97 -0.67978 + 55 ILE 91 GLY 95 -0.46728 + 56 ILE 91 ILE 96 -0.43142 + 57 ASP 92 ASP 94 -0.88901 + 58 ILE 96 ILE 114 -0.34480 + 59 LEU 97 THR 113 -0.53366 + 60 HIS 98 ILE 112 -0.57394 + 61 VAL 99 LYS 111 -0.45672 + 62 SER 100 GLU 109 -0.38355 + 63 SER 100 GLN 110 -0.51042 + 64 ALA 101 LYS 108 -0.32354 + 65 LYS 102 GLY 107 -0.51544 + 66 ASP 103 ASN 105 -0.69171 + 67 LYS 115 SER 117 -0.86964 + 68 LEU 120 GLU 124 -0.43068 + 69 ASN 121 ASP 123 -1.05076 + 70 ASN 121 GLU 124 -0.57240 + 71 GLU 122 GLU 124 -1.36763 + 72 GLU 122 ILE 125 -0.51788 + 73 ASP 123 ILE 125 -1.09471 + 74 ASP 123 GLN 126 -0.48561 + 75 GLU 124 GLN 126 -1.50635 + 76 GLU 124 LYS 127 -0.66262 + 77 ILE 125 LYS 127 -1.53231 + 78 ILE 125 MET 128 -0.41730 + 79 GLN 126 MET 128 -1.20132 + 80 GLN 126 VAL 129 -0.63011 + 81 LYS 127 VAL 129 -1.52290 + 82 LYS 127 ARG 130 -0.48491 + 83 MET 128 ARG 130 -0.74612 + 84 MET 128 ASP 131 -0.40594 + 85 VAL 129 ASP 131 -1.06135 + 86 ARG 130 ALA 132 -0.58166 + 87 ARG 130 GLU 133 -0.30441 + 88 ASP 131 GLU 133 -1.42850 + 89 ASP 131 ALA 134 -0.42876 + 90 ALA 132 ALA 134 -0.86817 + 91 ALA 132 ASN 135 -0.51840 + 92 GLU 133 ASN 135 -1.25406 + 93 ASN 135 GLU 137 -1.37472 + 94 ASN 135 ALA 138 -0.54453 + 95 ALA 136 ALA 138 -1.10230 + 96 ALA 136 ASP 139 -0.54864 + 97 GLU 137 ASP 139 -1.67851 + 98 GLU 137 ARG 140 -0.61705 + 99 ALA 138 ARG 140 -1.30226 +100 ALA 138 LYS 141 -0.60910 +101 ASP 139 LYS 141 -1.19818 +102 ASP 139 PHE 142 -0.41369 +103 ARG 140 PHE 142 -0.75398 +104 ARG 140 GLU 143 -0.48200 +105 LYS 141 GLU 143 -1.51633 +106 LYS 141 GLU 144 -0.41503 +107 PHE 142 GLU 144 -0.85349 +108 PHE 142 LEU 145 -0.38452 +109 GLU 143 LEU 145 -1.40080 +110 GLU 143 VAL 146 -0.39821 +111 GLU 144 VAL 146 -0.73756 +112 GLU 144 GLN 147 -0.35209 +113 LEU 145 GLN 147 -1.07630 +114 LEU 145 THR 148 -0.38210 +115 VAL 146 THR 148 -0.71007 +116 VAL 146 ARG 149 -0.45521 +117 GLN 147 ARG 149 -1.22393 +118 GLN 147 ASN 150 -0.45206 +119 THR 148 ASN 150 -0.89466 +120 THR 148 GLN 151 -0.34112 +121 ARG 149 GLN 151 -1.49912 +122 ARG 149 GLY 152 -0.49194 +123 ASN 150 GLY 152 -1.06105 +124 ASN 150 ASP 153 -0.35786 +125 GLN 151 ASP 153 -1.14552 +126 GLN 151 HIS 154 -0.56102 +127 GLY 152 HIS 154 -1.76328 +128 GLY 152 LEU 155 -0.75935 +129 ASP 153 LEU 155 -1.30585 +130 ASP 153 LEU 156 -0.56379 +131 HIS 154 LEU 156 -1.05722 +132 HIS 154 HIS 157 -0.54259 +133 LEU 155 HIS 157 -0.99776 +134 LEU 155 SER 158 -0.50406 +135 LEU 156 SER 158 -0.93711 +136 LEU 156 THR 159 -0.50887 +137 HIS 157 THR 159 -1.00132 +138 SER 158 ARG 160 -0.55602 +139 SER 158 LYS 161 -0.37778 +140 THR 159 LYS 161 -1.27310 +141 THR 159 GLN 162 -0.32644 +142 ARG 160 GLN 162 -0.54981 +143 LYS 161 VAL 163 -1.29020 +144 LYS 161 GLU 164 -0.40921 +145 GLN 162 GLU 164 -0.89070 +146 GLN 162 GLU 165 -0.35894 +147 VAL 163 GLU 165 -1.23143 +148 VAL 163 ALA 166 -0.45569 +149 GLU 164 ALA 166 -1.21380 +150 ALA 166 ASP 168 -1.02114 +151 ALA 166 LYS 169 -0.48856 +152 GLY 167 LYS 169 -0.69804 +153 PRO 171 ASP 173 -1.21674 +154 PRO 171 ASP 174 -0.62876 +155 ALA 172 ASP 174 -1.34922 +156 ALA 172 LYS 175 -0.44860 +157 ASP 173 LYS 175 -0.84345 +158 ASP 174 THR 176 -0.79001 +159 ASP 174 ALA 177 -0.31154 +160 LYS 175 ALA 177 -0.86413 +161 LYS 175 ILE 178 -0.41905 +162 THR 176 ILE 178 -1.01816 +163 THR 176 GLU 179 -0.39887 +164 ALA 177 GLU 179 -0.97757 +165 ALA 177 SER 180 -0.51904 +166 ILE 178 SER 180 -1.32414 +167 ILE 178 ALA 181 -0.60639 +168 GLU 179 ALA 181 -1.07609 +169 GLU 179 LEU 182 -0.42947 +170 SER 180 LEU 182 -1.03065 +171 SER 180 THR 183 -0.43080 +172 ALA 181 THR 183 -1.12407 +173 ALA 181 ALA 184 -0.49503 +174 LEU 182 ALA 184 -1.17114 +175 LEU 182 LEU 185 -0.50466 +176 THR 183 LEU 185 -1.16034 +177 THR 183 GLU 186 -0.44234 +178 ALA 184 GLU 186 -1.12932 +179 ALA 184 THR 187 -0.57528 +180 LEU 185 THR 187 -1.36653 +181 LEU 185 ALA 188 -0.57771 +182 GLU 186 ALA 188 -1.12557 +183 GLU 186 LEU 189 -0.36280 +184 THR 187 LEU 189 -1.05869 +185 ALA 188 LYS 190 -0.70693 +186 ASP 193 ALA 195 -1.03566 +187 ASP 193 ALA 196 -0.41413 +188 LYS 194 ALA 196 -1.14467 +189 LYS 194 ILE 197 -0.57282 +190 ALA 195 ILE 197 -1.34606 +191 ALA 195 GLU 198 -0.79467 +192 ALA 196 GLU 198 -1.37777 +193 ALA 196 ALA 199 -0.43718 +194 ILE 197 ALA 199 -0.81986 +195 ILE 197 LYS 200 -0.42083 +196 GLU 198 LYS 200 -1.11738 +197 GLU 198 MET 201 -0.38077 +198 ALA 199 MET 201 -0.84315 +199 ALA 199 GLN 202 -0.41750 +200 LYS 200 GLN 202 -1.74004 +201 LYS 200 GLU 203 -0.56903 +202 MET 201 GLU 203 -1.20409 +203 MET 201 LEU 204 -0.54781 +204 GLN 202 LEU 204 -1.51321 +205 GLN 202 ALA 205 -0.71190 +206 GLU 203 ALA 205 -1.33290 +207 GLU 203 GLN 206 -0.38097 +208 LEU 204 GLN 206 -0.90339 +209 LEU 204 VAL 207 -0.36594 +210 ALA 205 VAL 207 -0.66782 +211 SER 208 LYS 210 -0.92907 +212 SER 208 LEU 211 -0.38495 +213 GLN 209 LEU 211 -0.86352 +214 GLN 209 MET 212 -0.35555 +215 LYS 210 MET 212 -1.17912 +216 LYS 210 GLU 213 -0.47097 +217 LEU 211 GLU 213 -1.28299 +218 LEU 211 ILE 214 -0.68274 +219 MET 212 ILE 214 -1.27928 +220 MET 212 ALA 215 -0.60932 +221 GLU 213 ALA 215 -1.04471 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.57416 + 2 VAL 7 THR 29 -0.59433 + 3 PRO 9 LYS 27 -0.38583 + 4 LEU 10 ALA 26 -0.44789 + 5 LEU 10 GLY 56 -0.30171 + 6 SER 11 ILE 25 -0.75371 + 7 SER 11 GLN 55 -0.90996 + 8 LEU 12 THR 23 -0.48556 + 9 LEU 12 LEU 54 -0.68662 + 10 GLY 13 THR 22 -0.39372 + 11 GLY 13 VAL 53 -0.56775 + 12 ILE 14 MET 21 -0.40502 + 13 GLU 15 VAL 20 -0.81402 + 14 THR 16 GLY 18 -1.30119 + 15 THR 16 LEU 221 -0.31709 + 16 GLY 19 ARG 60 -0.68832 + 17 VAL 20 LYS 59 -0.44453 + 18 ALA 26 ASN 28 -0.53625 + 19 PRO 32 ILE 91 -0.37532 + 20 THR 33 ASP 90 -0.47253 + 21 LYS 34 PHE 89 -0.46188 + 22 HIS 35 THR 88 -0.46098 + 23 SER 36 VAL 87 -0.42010 + 24 PHE 39 ARG 219 -0.83535 + 25 THR 41 ARG 80 -0.30663 + 26 THR 41 LEU 220 -0.31826 + 27 GLU 43 ASN 45 -0.71776 + 28 GLU 43 PRO 79 -0.56612 + 29 SER 47 GLY 74 -0.37159 + 30 ALA 48 LEU 72 -0.42776 + 31 VAL 49 THR 223 -0.79647 + 32 SER 50 PHE 70 -0.71930 + 33 ILE 51 GLN 69 -0.89927 + 34 HIS 52 GLY 68 -0.61397 + 35 VAL 53 SER 66 -0.86425 + 36 LEU 54 LYS 65 -0.56284 + 37 GLN 55 ASN 64 -0.30889 + 38 ARG 60 ALA 62 -0.94506 + 39 ALA 61 ASP 63 -0.83418 + 40 ILE 85 ALA 101 -0.49319 + 41 PHE 89 HIS 98 -0.43328 + 42 ASP 90 LEU 97 -0.67978 + 43 ILE 91 GLY 95 -0.46728 + 44 ASP 92 ASP 94 -0.88901 + 45 ILE 96 ILE 114 -0.34480 + 46 LEU 97 THR 113 -0.53366 + 47 HIS 98 ILE 112 -0.57394 + 48 VAL 99 LYS 111 -0.45672 + 49 SER 100 GLN 110 -0.51042 + 50 ALA 101 LYS 108 -0.32354 + 51 LYS 102 GLY 107 -0.51544 + 52 ASP 103 ASN 105 -0.69171 + 53 LYS 115 SER 117 -0.86964 + 54 LEU 120 GLU 124 -0.43068 + 55 ASN 121 ASP 123 -1.05076 + 56 ASN 121 GLU 124 -0.57240 + 57 GLU 122 GLU 124 -1.36763 + 58 GLU 122 ILE 125 -0.51788 + 59 ASP 123 ILE 125 -1.09471 + 60 ASP 123 GLN 126 -0.48561 + 61 GLU 124 GLN 126 -1.50635 + 62 GLU 124 LYS 127 -0.66262 + 63 ILE 125 LYS 127 -1.53231 + 64 ILE 125 MET 128 -0.41730 + 65 GLN 126 MET 128 -1.20132 + 66 GLN 126 VAL 129 -0.63011 + 67 LYS 127 VAL 129 -1.52290 + 68 LYS 127 ARG 130 -0.48491 + 69 MET 128 ARG 130 -0.74612 + 70 MET 128 ASP 131 -0.40594 + 71 VAL 129 ASP 131 -1.06135 + 72 ARG 130 ALA 132 -0.58166 + 73 ARG 130 GLU 133 -0.30441 + 74 ASP 131 GLU 133 -1.42850 + 75 ASP 131 ALA 134 -0.42876 + 76 ALA 132 ALA 134 -0.86817 + 77 ALA 132 ASN 135 -0.51840 + 78 GLU 133 ASN 135 -1.25406 + 79 ASN 135 GLU 137 -1.37472 + 80 ASN 135 ALA 138 -0.54453 + 81 ALA 136 ALA 138 -1.10230 + 82 ALA 136 ASP 139 -0.54864 + 83 GLU 137 ASP 139 -1.67851 + 84 GLU 137 ARG 140 -0.61705 + 85 ALA 138 ARG 140 -1.30226 + 86 ALA 138 LYS 141 -0.60910 + 87 ASP 139 LYS 141 -1.19818 + 88 ASP 139 PHE 142 -0.41369 + 89 ARG 140 PHE 142 -0.75398 + 90 ARG 140 GLU 143 -0.48200 + 91 LYS 141 GLU 143 -1.51633 + 92 LYS 141 GLU 144 -0.41503 + 93 PHE 142 GLU 144 -0.85349 + 94 PHE 142 LEU 145 -0.38452 + 95 GLU 143 LEU 145 -1.40080 + 96 GLU 143 VAL 146 -0.39821 + 97 GLU 144 VAL 146 -0.73756 + 98 GLU 144 GLN 147 -0.35209 + 99 LEU 145 GLN 147 -1.07630 +100 LEU 145 THR 148 -0.38210 +101 VAL 146 THR 148 -0.71007 +102 VAL 146 ARG 149 -0.45521 +103 GLN 147 ARG 149 -1.22393 +104 GLN 147 ASN 150 -0.45206 +105 THR 148 ASN 150 -0.89466 +106 THR 148 GLN 151 -0.34112 +107 ARG 149 GLN 151 -1.49912 +108 ARG 149 GLY 152 -0.49194 +109 ASN 150 GLY 152 -1.06105 +110 ASN 150 ASP 153 -0.35786 +111 GLN 151 ASP 153 -1.14552 +112 GLN 151 HIS 154 -0.56102 +113 GLY 152 HIS 154 -1.76328 +114 GLY 152 LEU 155 -0.75935 +115 ASP 153 LEU 155 -1.30585 +116 ASP 153 LEU 156 -0.56379 +117 HIS 154 LEU 156 -1.05722 +118 HIS 154 HIS 157 -0.54259 +119 LEU 155 HIS 157 -0.99776 +120 LEU 155 SER 158 -0.50406 +121 LEU 156 SER 158 -0.93711 +122 LEU 156 THR 159 -0.50887 +123 HIS 157 THR 159 -1.00132 +124 SER 158 ARG 160 -0.55602 +125 SER 158 LYS 161 -0.37778 +126 THR 159 LYS 161 -1.27310 +127 THR 159 GLN 162 -0.32644 +128 ARG 160 GLN 162 -0.54981 +129 LYS 161 VAL 163 -1.29020 +130 LYS 161 GLU 164 -0.40921 +131 GLN 162 GLU 164 -0.89070 +132 GLN 162 GLU 165 -0.35894 +133 VAL 163 GLU 165 -1.23143 +134 VAL 163 ALA 166 -0.45569 +135 GLU 164 ALA 166 -1.21380 +136 ALA 166 ASP 168 -1.02114 +137 ALA 166 LYS 169 -0.48856 +138 GLY 167 LYS 169 -0.69804 +139 PRO 171 ASP 173 -1.21674 +140 PRO 171 ASP 174 -0.62876 +141 ALA 172 ASP 174 -1.34922 +142 ALA 172 LYS 175 -0.44860 +143 ASP 173 LYS 175 -0.84345 +144 ASP 174 THR 176 -0.79001 +145 ASP 174 ALA 177 -0.31154 +146 LYS 175 ALA 177 -0.86413 +147 LYS 175 ILE 178 -0.41905 +148 THR 176 ILE 178 -1.01816 +149 THR 176 GLU 179 -0.39887 +150 ALA 177 GLU 179 -0.97757 +151 ALA 177 SER 180 -0.51904 +152 ILE 178 SER 180 -1.32414 +153 ILE 178 ALA 181 -0.60639 +154 GLU 179 ALA 181 -1.07609 +155 GLU 179 LEU 182 -0.42947 +156 SER 180 LEU 182 -1.03065 +157 SER 180 THR 183 -0.43080 +158 ALA 181 THR 183 -1.12407 +159 ALA 181 ALA 184 -0.49503 +160 LEU 182 ALA 184 -1.17114 +161 LEU 182 LEU 185 -0.50466 +162 THR 183 LEU 185 -1.16034 +163 THR 183 GLU 186 -0.44234 +164 ALA 184 GLU 186 -1.12932 +165 ALA 184 THR 187 -0.57528 +166 LEU 185 THR 187 -1.36653 +167 LEU 185 ALA 188 -0.57771 +168 GLU 186 ALA 188 -1.12557 +169 GLU 186 LEU 189 -0.36280 +170 THR 187 LEU 189 -1.05869 +171 ALA 188 LYS 190 -0.70693 +172 ASP 193 ALA 195 -1.03566 +173 ASP 193 ALA 196 -0.41413 +174 LYS 194 ALA 196 -1.14467 +175 LYS 194 ILE 197 -0.57282 +176 ALA 195 ILE 197 -1.34606 +177 ALA 195 GLU 198 -0.79467 +178 ALA 196 GLU 198 -1.37777 +179 ALA 196 ALA 199 -0.43718 +180 ILE 197 ALA 199 -0.81986 +181 ILE 197 LYS 200 -0.42083 +182 GLU 198 LYS 200 -1.11738 +183 GLU 198 MET 201 -0.38077 +184 ALA 199 MET 201 -0.84315 +185 ALA 199 GLN 202 -0.41750 +186 LYS 200 GLN 202 -1.74004 +187 LYS 200 GLU 203 -0.56903 +188 MET 201 GLU 203 -1.20409 +189 MET 201 LEU 204 -0.54781 +190 GLN 202 LEU 204 -1.51321 +191 GLN 202 ALA 205 -0.71190 +192 GLU 203 ALA 205 -1.33290 +193 GLU 203 GLN 206 -0.38097 +194 LEU 204 GLN 206 -0.90339 +195 LEU 204 VAL 207 -0.36594 +196 ALA 205 VAL 207 -0.66782 +197 SER 208 LYS 210 -0.92907 +198 SER 208 LEU 211 -0.38495 +199 GLN 209 LEU 211 -0.86352 +200 GLN 209 MET 212 -0.35555 +201 LYS 210 MET 212 -1.17912 +202 LYS 210 GLU 213 -0.47097 +203 LEU 211 GLU 213 -1.28299 +204 LEU 211 ILE 214 -0.68274 +205 MET 212 ILE 214 -1.27928 +206 MET 212 ALA 215 -0.60932 +207 GLU 213 ALA 215 -1.04471 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.365293265359164 1 + roznica 0.364745882315158 1 + roznica 0.364210519490948 1 + roznica 0.363687467981446 1 + roznica 0.363176998155444 1 + roznica 0.362679358190351 1 + roznica 0.362194772683988 1 + roznica 0.361723441332028 1 + roznica 0.361265537739376 1 + roznica 0.360821208381390 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ALA 196 LYS 200 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.629104706974 + VDW energy between peptide-group centers: -393.981969573693 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.56833 + 2 VAL 7 ASN 28 -0.57873 + 3 VAL 7 THR 29 -0.59223 + 4 PRO 9 LYS 27 -0.38874 + 5 LEU 10 ALA 26 -0.44434 + 6 LEU 10 GLN 55 -0.50007 + 7 LEU 10 GLY 56 -0.30464 + 8 SER 11 ILE 25 -0.75522 + 9 SER 11 GLN 55 -0.90964 + 10 LEU 12 THR 23 -0.48650 + 11 LEU 12 LEU 24 -0.39945 + 12 LEU 12 LEU 54 -0.68852 + 13 GLY 13 MET 21 -0.31228 + 14 GLY 13 THR 22 -0.39400 + 15 GLY 13 VAL 53 -0.57345 + 16 ILE 14 MET 21 -0.40574 + 17 GLU 15 GLY 19 -0.46914 + 18 GLU 15 VAL 20 -0.82415 + 19 THR 16 GLY 18 -1.28891 + 20 THR 16 LEU 221 -0.31845 + 21 GLY 19 ARG 60 -0.68055 + 22 VAL 20 LYS 59 -0.43926 + 23 VAL 20 ARG 60 -0.59714 + 24 ALA 26 ASN 28 -0.52887 + 25 PRO 32 ILE 91 -0.38006 + 26 THR 33 ASP 90 -0.47395 + 27 LYS 34 THR 88 -0.32750 + 28 LYS 34 PHE 89 -0.46735 + 29 HIS 35 THR 88 -0.46372 + 30 SER 36 VAL 87 -0.41580 + 31 PHE 39 ARG 219 -0.82251 + 32 SER 40 LEU 220 -0.30501 + 33 THR 41 ARG 80 -0.30305 + 34 THR 41 LEU 220 -0.31874 + 35 GLU 43 ASN 45 -0.74301 + 36 GLU 43 PRO 79 -0.52146 + 37 SER 47 ASP 73 -0.33846 + 38 SER 47 GLY 74 -0.36935 + 39 ALA 48 LEU 72 -0.42865 + 40 VAL 49 THR 223 -0.79157 + 41 SER 50 PHE 70 -0.73126 + 42 ILE 51 GLN 69 -0.91555 + 43 HIS 52 GLY 68 -0.61007 + 44 VAL 53 SER 66 -0.85620 + 45 LEU 54 ASN 64 -0.32488 + 46 LEU 54 LYS 65 -0.55795 + 47 GLN 55 ASN 64 -0.30907 + 48 ARG 60 ALA 62 -0.94432 + 49 ALA 61 ASP 63 -0.83818 + 50 ILE 85 ALA 101 -0.49418 + 51 ILE 85 LYS 102 -0.31129 + 52 GLU 86 ALA 101 -0.31908 + 53 PHE 89 HIS 98 -0.43042 + 54 ASP 90 LEU 97 -0.67623 + 55 ILE 91 GLY 95 -0.46598 + 56 ILE 91 ILE 96 -0.43164 + 57 ASP 92 ASP 94 -0.88283 + 58 ILE 96 ILE 114 -0.34309 + 59 LEU 97 THR 113 -0.53878 + 60 HIS 98 ILE 112 -0.57522 + 61 VAL 99 LYS 111 -0.45486 + 62 SER 100 GLU 109 -0.38010 + 63 SER 100 GLN 110 -0.50483 + 64 ALA 101 LYS 108 -0.32232 + 65 LYS 102 GLY 107 -0.51340 + 66 ASP 103 ASN 105 -0.69131 + 67 LYS 115 SER 117 -0.87241 + 68 LEU 120 GLU 124 -0.42308 + 69 ASN 121 ASP 123 -1.03221 + 70 ASN 121 GLU 124 -0.54608 + 71 GLU 122 GLU 124 -1.28762 + 72 GLU 122 ILE 125 -0.51444 + 73 ASP 123 ILE 125 -1.13554 + 74 ASP 123 GLN 126 -0.50552 + 75 GLU 124 GLN 126 -1.56600 + 76 GLU 124 LYS 127 -0.66777 + 77 ILE 125 LYS 127 -1.46282 + 78 ILE 125 MET 128 -0.41065 + 79 GLN 126 MET 128 -1.15525 + 80 GLN 126 VAL 129 -0.61293 + 81 LYS 127 VAL 129 -1.52715 + 82 LYS 127 ARG 130 -0.48758 + 83 MET 128 ARG 130 -0.75087 + 84 MET 128 ASP 131 -0.40806 + 85 VAL 129 ASP 131 -1.05046 + 86 ARG 130 ALA 132 -0.60696 + 87 ARG 130 GLU 133 -0.31698 + 88 ASP 131 GLU 133 -1.44586 + 89 ASP 131 ALA 134 -0.43060 + 90 ALA 132 ALA 134 -0.86773 + 91 ALA 132 ASN 135 -0.49624 + 92 GLU 133 ASN 135 -1.17476 + 93 ASN 135 GLU 137 -1.40521 + 94 ASN 135 ALA 138 -0.55374 + 95 ALA 136 ALA 138 -1.10039 + 96 ALA 136 ASP 139 -0.53814 + 97 GLU 137 ASP 139 -1.59789 + 98 GLU 137 ARG 140 -0.59908 + 99 ALA 138 ARG 140 -1.31647 +100 ALA 138 LYS 141 -0.60641 +101 ASP 139 LYS 141 -1.20341 +102 ASP 139 PHE 142 -0.43355 +103 ARG 140 PHE 142 -0.78909 +104 ARG 140 GLU 143 -0.49246 +105 LYS 141 GLU 143 -1.51823 +106 LYS 141 GLU 144 -0.41430 +107 PHE 142 GLU 144 -0.85019 +108 PHE 142 LEU 145 -0.37767 +109 GLU 143 LEU 145 -1.33365 +110 GLU 143 VAL 146 -0.39083 +111 GLU 144 VAL 146 -0.75441 +112 GLU 144 GLN 147 -0.34888 +113 LEU 145 GLN 147 -1.05031 +114 LEU 145 THR 148 -0.38886 +115 VAL 146 THR 148 -0.73059 +116 VAL 146 ARG 149 -0.46634 +117 GLN 147 ARG 149 -1.24234 +118 GLN 147 ASN 150 -0.45479 +119 THR 148 ASN 150 -0.89420 +120 THR 148 GLN 151 -0.34223 +121 ARG 149 GLN 151 -1.44191 +122 ARG 149 GLY 152 -0.47588 +123 ASN 150 GLY 152 -1.04869 +124 ASN 150 ASP 153 -0.35923 +125 GLN 151 ASP 153 -1.16064 +126 GLN 151 HIS 154 -0.56436 +127 GLY 152 HIS 154 -1.76171 +128 GLY 152 LEU 155 -0.76053 +129 ASP 153 LEU 155 -1.31095 +130 ASP 153 LEU 156 -0.56723 +131 HIS 154 LEU 156 -1.06809 +132 HIS 154 HIS 157 -0.54987 +133 LEU 155 HIS 157 -1.01116 +134 LEU 155 SER 158 -0.50566 +135 LEU 156 SER 158 -0.92793 +136 LEU 156 THR 159 -0.49934 +137 HIS 157 THR 159 -0.99482 +138 SER 158 ARG 160 -0.57625 +139 SER 158 LYS 161 -0.38803 +140 THR 159 LYS 161 -1.27653 +141 THR 159 GLN 162 -0.32813 +142 ARG 160 GLN 162 -0.55274 +143 LYS 161 VAL 163 -1.25448 +144 LYS 161 GLU 164 -0.41283 +145 GLN 162 GLU 164 -0.92991 +146 GLN 162 GLU 165 -0.37431 +147 VAL 163 GLU 165 -1.26338 +148 VAL 163 ALA 166 -0.45644 +149 GLU 164 ALA 166 -1.16224 +150 ALA 166 ASP 168 -1.01195 +151 ALA 166 LYS 169 -0.48948 +152 GLY 167 LYS 169 -0.69536 +153 PRO 171 ASP 173 -1.20974 +154 PRO 171 ASP 174 -0.62729 +155 ALA 172 ASP 174 -1.34944 +156 ALA 172 LYS 175 -0.45205 +157 ASP 173 LYS 175 -0.85128 +158 ASP 174 THR 176 -0.78607 +159 ASP 174 ALA 177 -0.31583 +160 LYS 175 ALA 177 -0.87740 +161 LYS 175 ILE 178 -0.42089 +162 THR 176 ILE 178 -1.01732 +163 THR 176 GLU 179 -0.39555 +164 ALA 177 GLU 179 -0.96448 +165 ALA 177 SER 180 -0.51048 +166 ILE 178 SER 180 -1.30694 +167 ILE 178 ALA 181 -0.60388 +168 GLU 179 ALA 181 -1.07762 +169 GLU 179 LEU 182 -0.43339 +170 SER 180 LEU 182 -1.02999 +171 SER 180 THR 183 -0.43503 +172 ALA 181 THR 183 -1.12445 +173 ALA 181 ALA 184 -0.49794 +174 LEU 182 ALA 184 -1.17547 +175 LEU 182 LEU 185 -0.50461 +176 THR 183 LEU 185 -1.15522 +177 THR 183 GLU 186 -0.44243 +178 ALA 184 GLU 186 -1.13009 +179 ALA 184 THR 187 -0.57709 +180 LEU 185 THR 187 -1.38069 +181 LEU 185 ALA 188 -0.58310 +182 GLU 186 ALA 188 -1.12926 +183 GLU 186 LEU 189 -0.36328 +184 THR 187 LEU 189 -1.06192 +185 ALA 188 LYS 190 -0.70392 +186 ASP 193 ALA 195 -1.04091 +187 ASP 193 ALA 196 -0.41618 +188 LYS 194 ALA 196 -1.16040 +189 LYS 194 ILE 197 -0.57282 +190 ALA 195 ILE 197 -1.33635 +191 ALA 195 GLU 198 -0.78994 +192 ALA 196 GLU 198 -1.37527 +193 ALA 196 ALA 199 -0.44334 +194 ILE 197 ALA 199 -0.83516 +195 ILE 197 LYS 200 -0.43063 +196 GLU 198 LYS 200 -1.13487 +197 GLU 198 MET 201 -0.38428 +198 ALA 199 MET 201 -0.84537 +199 ALA 199 GLN 202 -0.41307 +200 LYS 200 GLN 202 -1.70913 +201 LYS 200 GLU 203 -0.56209 +202 MET 201 GLU 203 -1.20912 +203 MET 201 LEU 204 -0.55146 +204 GLN 202 LEU 204 -1.53955 +205 GLN 202 ALA 205 -0.71810 +206 GLU 203 ALA 205 -1.32697 +207 GLU 203 GLN 206 -0.38023 +208 LEU 204 GLN 206 -0.90413 +209 LEU 204 VAL 207 -0.36331 +210 ALA 205 VAL 207 -0.66362 +211 SER 208 LYS 210 -0.93194 +212 SER 208 LEU 211 -0.39026 +213 GLN 209 LEU 211 -0.87225 +214 GLN 209 MET 212 -0.35736 +215 LYS 210 MET 212 -1.16681 +216 LYS 210 GLU 213 -0.47044 +217 LEU 211 GLU 213 -1.28945 +218 LEU 211 ILE 214 -0.68266 +219 MET 212 ILE 214 -1.27733 +220 MET 212 ALA 215 -0.61316 +221 GLU 213 ALA 215 -1.05913 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.56833 + 2 VAL 7 THR 29 -0.59223 + 3 PRO 9 LYS 27 -0.38874 + 4 LEU 10 ALA 26 -0.44434 + 5 LEU 10 GLY 56 -0.30464 + 6 SER 11 ILE 25 -0.75522 + 7 SER 11 GLN 55 -0.90964 + 8 LEU 12 THR 23 -0.48650 + 9 LEU 12 LEU 54 -0.68852 + 10 GLY 13 THR 22 -0.39400 + 11 GLY 13 VAL 53 -0.57345 + 12 ILE 14 MET 21 -0.40574 + 13 GLU 15 VAL 20 -0.82415 + 14 THR 16 GLY 18 -1.28891 + 15 THR 16 LEU 221 -0.31845 + 16 GLY 19 ARG 60 -0.68055 + 17 VAL 20 LYS 59 -0.43926 + 18 ALA 26 ASN 28 -0.52887 + 19 PRO 32 ILE 91 -0.38006 + 20 THR 33 ASP 90 -0.47395 + 21 LYS 34 PHE 89 -0.46735 + 22 HIS 35 THR 88 -0.46372 + 23 SER 36 VAL 87 -0.41580 + 24 PHE 39 ARG 219 -0.82251 + 25 THR 41 ARG 80 -0.30305 + 26 THR 41 LEU 220 -0.31874 + 27 GLU 43 ASN 45 -0.74301 + 28 GLU 43 PRO 79 -0.52146 + 29 SER 47 GLY 74 -0.36935 + 30 ALA 48 LEU 72 -0.42865 + 31 VAL 49 THR 223 -0.79157 + 32 SER 50 PHE 70 -0.73126 + 33 ILE 51 GLN 69 -0.91555 + 34 HIS 52 GLY 68 -0.61007 + 35 VAL 53 SER 66 -0.85620 + 36 LEU 54 LYS 65 -0.55795 + 37 GLN 55 ASN 64 -0.30907 + 38 ARG 60 ALA 62 -0.94432 + 39 ALA 61 ASP 63 -0.83818 + 40 ILE 85 ALA 101 -0.49418 + 41 PHE 89 HIS 98 -0.43042 + 42 ASP 90 LEU 97 -0.67623 + 43 ILE 91 GLY 95 -0.46598 + 44 ASP 92 ASP 94 -0.88283 + 45 ILE 96 ILE 114 -0.34309 + 46 LEU 97 THR 113 -0.53878 + 47 HIS 98 ILE 112 -0.57522 + 48 VAL 99 LYS 111 -0.45486 + 49 SER 100 GLN 110 -0.50483 + 50 ALA 101 LYS 108 -0.32232 + 51 LYS 102 GLY 107 -0.51340 + 52 ASP 103 ASN 105 -0.69131 + 53 LYS 115 SER 117 -0.87241 + 54 LEU 120 GLU 124 -0.42308 + 55 ASN 121 ASP 123 -1.03221 + 56 ASN 121 GLU 124 -0.54608 + 57 GLU 122 GLU 124 -1.28762 + 58 GLU 122 ILE 125 -0.51444 + 59 ASP 123 ILE 125 -1.13554 + 60 ASP 123 GLN 126 -0.50552 + 61 GLU 124 GLN 126 -1.56600 + 62 GLU 124 LYS 127 -0.66777 + 63 ILE 125 LYS 127 -1.46282 + 64 ILE 125 MET 128 -0.41065 + 65 GLN 126 MET 128 -1.15525 + 66 GLN 126 VAL 129 -0.61293 + 67 LYS 127 VAL 129 -1.52715 + 68 LYS 127 ARG 130 -0.48758 + 69 MET 128 ARG 130 -0.75087 + 70 MET 128 ASP 131 -0.40806 + 71 VAL 129 ASP 131 -1.05046 + 72 ARG 130 ALA 132 -0.60696 + 73 ARG 130 GLU 133 -0.31698 + 74 ASP 131 GLU 133 -1.44586 + 75 ASP 131 ALA 134 -0.43060 + 76 ALA 132 ALA 134 -0.86773 + 77 ALA 132 ASN 135 -0.49624 + 78 GLU 133 ASN 135 -1.17476 + 79 ASN 135 GLU 137 -1.40521 + 80 ASN 135 ALA 138 -0.55374 + 81 ALA 136 ALA 138 -1.10039 + 82 ALA 136 ASP 139 -0.53814 + 83 GLU 137 ASP 139 -1.59789 + 84 GLU 137 ARG 140 -0.59908 + 85 ALA 138 ARG 140 -1.31647 + 86 ALA 138 LYS 141 -0.60641 + 87 ASP 139 LYS 141 -1.20341 + 88 ASP 139 PHE 142 -0.43355 + 89 ARG 140 PHE 142 -0.78909 + 90 ARG 140 GLU 143 -0.49246 + 91 LYS 141 GLU 143 -1.51823 + 92 LYS 141 GLU 144 -0.41430 + 93 PHE 142 GLU 144 -0.85019 + 94 PHE 142 LEU 145 -0.37767 + 95 GLU 143 LEU 145 -1.33365 + 96 GLU 143 VAL 146 -0.39083 + 97 GLU 144 VAL 146 -0.75441 + 98 GLU 144 GLN 147 -0.34888 + 99 LEU 145 GLN 147 -1.05031 +100 LEU 145 THR 148 -0.38886 +101 VAL 146 THR 148 -0.73059 +102 VAL 146 ARG 149 -0.46634 +103 GLN 147 ARG 149 -1.24234 +104 GLN 147 ASN 150 -0.45479 +105 THR 148 ASN 150 -0.89420 +106 THR 148 GLN 151 -0.34223 +107 ARG 149 GLN 151 -1.44191 +108 ARG 149 GLY 152 -0.47588 +109 ASN 150 GLY 152 -1.04869 +110 ASN 150 ASP 153 -0.35923 +111 GLN 151 ASP 153 -1.16064 +112 GLN 151 HIS 154 -0.56436 +113 GLY 152 HIS 154 -1.76171 +114 GLY 152 LEU 155 -0.76053 +115 ASP 153 LEU 155 -1.31095 +116 ASP 153 LEU 156 -0.56723 +117 HIS 154 LEU 156 -1.06809 +118 HIS 154 HIS 157 -0.54987 +119 LEU 155 HIS 157 -1.01116 +120 LEU 155 SER 158 -0.50566 +121 LEU 156 SER 158 -0.92793 +122 LEU 156 THR 159 -0.49934 +123 HIS 157 THR 159 -0.99482 +124 SER 158 ARG 160 -0.57625 +125 SER 158 LYS 161 -0.38803 +126 THR 159 LYS 161 -1.27653 +127 THR 159 GLN 162 -0.32813 +128 ARG 160 GLN 162 -0.55274 +129 LYS 161 VAL 163 -1.25448 +130 LYS 161 GLU 164 -0.41283 +131 GLN 162 GLU 164 -0.92991 +132 GLN 162 GLU 165 -0.37431 +133 VAL 163 GLU 165 -1.26338 +134 VAL 163 ALA 166 -0.45644 +135 GLU 164 ALA 166 -1.16224 +136 ALA 166 ASP 168 -1.01195 +137 ALA 166 LYS 169 -0.48948 +138 GLY 167 LYS 169 -0.69536 +139 PRO 171 ASP 173 -1.20974 +140 PRO 171 ASP 174 -0.62729 +141 ALA 172 ASP 174 -1.34944 +142 ALA 172 LYS 175 -0.45205 +143 ASP 173 LYS 175 -0.85128 +144 ASP 174 THR 176 -0.78607 +145 ASP 174 ALA 177 -0.31583 +146 LYS 175 ALA 177 -0.87740 +147 LYS 175 ILE 178 -0.42089 +148 THR 176 ILE 178 -1.01732 +149 THR 176 GLU 179 -0.39555 +150 ALA 177 GLU 179 -0.96448 +151 ALA 177 SER 180 -0.51048 +152 ILE 178 SER 180 -1.30694 +153 ILE 178 ALA 181 -0.60388 +154 GLU 179 ALA 181 -1.07762 +155 GLU 179 LEU 182 -0.43339 +156 SER 180 LEU 182 -1.02999 +157 SER 180 THR 183 -0.43503 +158 ALA 181 THR 183 -1.12445 +159 ALA 181 ALA 184 -0.49794 +160 LEU 182 ALA 184 -1.17547 +161 LEU 182 LEU 185 -0.50461 +162 THR 183 LEU 185 -1.15522 +163 THR 183 GLU 186 -0.44243 +164 ALA 184 GLU 186 -1.13009 +165 ALA 184 THR 187 -0.57709 +166 LEU 185 THR 187 -1.38069 +167 LEU 185 ALA 188 -0.58310 +168 GLU 186 ALA 188 -1.12926 +169 GLU 186 LEU 189 -0.36328 +170 THR 187 LEU 189 -1.06192 +171 ALA 188 LYS 190 -0.70392 +172 ASP 193 ALA 195 -1.04091 +173 ASP 193 ALA 196 -0.41618 +174 LYS 194 ALA 196 -1.16040 +175 LYS 194 ILE 197 -0.57282 +176 ALA 195 ILE 197 -1.33635 +177 ALA 195 GLU 198 -0.78994 +178 ALA 196 GLU 198 -1.37527 +179 ALA 196 ALA 199 -0.44334 +180 ILE 197 ALA 199 -0.83516 +181 ILE 197 LYS 200 -0.43063 +182 GLU 198 LYS 200 -1.13487 +183 GLU 198 MET 201 -0.38428 +184 ALA 199 MET 201 -0.84537 +185 ALA 199 GLN 202 -0.41307 +186 LYS 200 GLN 202 -1.70913 +187 LYS 200 GLU 203 -0.56209 +188 MET 201 GLU 203 -1.20912 +189 MET 201 LEU 204 -0.55146 +190 GLN 202 LEU 204 -1.53955 +191 GLN 202 ALA 205 -0.71810 +192 GLU 203 ALA 205 -1.32697 +193 GLU 203 GLN 206 -0.38023 +194 LEU 204 GLN 206 -0.90413 +195 LEU 204 VAL 207 -0.36331 +196 ALA 205 VAL 207 -0.66362 +197 SER 208 LYS 210 -0.93194 +198 SER 208 LEU 211 -0.39026 +199 GLN 209 LEU 211 -0.87225 +200 GLN 209 MET 212 -0.35736 +201 LYS 210 MET 212 -1.16681 +202 LYS 210 GLU 213 -0.47044 +203 LEU 211 GLU 213 -1.28945 +204 LEU 211 ILE 214 -0.68266 +205 MET 212 ILE 214 -1.27733 +206 MET 212 ALA 215 -0.61316 +207 GLU 213 ALA 215 -1.05913 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.360390587022766 1 + roznica 0.359973747691259 1 + roznica 0.359570750677732 1 + roznica 0.359181626985800 1 + roznica 0.358806378410313 1 + roznica 0.358444977864130 1 + roznica 0.358097369992869 1 + roznica 0.357763472056224 1 + roznica 0.357443175079809 1 + roznica 0.357136345269652 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 ILE 51 + 40 ILE 14 HIS 52 + 41 GLU 15 MET 17 + 42 GLU 15 GLY 18 + 43 GLU 15 GLY 19 + 44 GLU 15 VAL 20 + 45 GLU 15 MET 21 + 46 GLU 15 LEU 221 + 47 THR 16 GLY 18 + 48 THR 16 GLY 19 + 49 THR 16 LEU 220 + 50 THR 16 LEU 221 + 51 MET 17 GLY 19 + 52 GLY 19 LYS 59 + 53 GLY 19 ARG 60 + 54 GLY 19 ALA 61 + 55 VAL 20 LYS 59 + 56 VAL 20 ARG 60 + 57 THR 23 ILE 25 + 58 ALA 26 ASN 28 + 59 LYS 27 THR 29 + 60 THR 30 PRO 32 + 61 ILE 31 ILE 91 + 62 ILE 31 ASP 92 + 63 PRO 32 ASP 90 + 64 PRO 32 ILE 91 + 65 THR 33 PHE 89 + 66 THR 33 ASP 90 + 67 LYS 34 THR 88 + 68 LYS 34 PHE 89 + 69 HIS 35 VAL 87 + 70 HIS 35 THR 88 + 71 SER 36 GLU 86 + 72 SER 36 VAL 87 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ALA 42 + 82 SER 40 ARG 80 + 83 SER 40 GLY 81 + 84 SER 40 MET 82 + 85 SER 40 PRO 83 + 86 SER 40 ARG 219 + 87 SER 40 LEU 220 + 88 THR 41 GLU 43 + 89 THR 41 ARG 80 + 90 THR 41 LEU 220 + 91 THR 41 LEU 221 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 ILE 51 PHE 70 +118 HIS 52 SER 66 +119 HIS 52 LEU 67 +120 HIS 52 GLY 68 +121 HIS 52 GLN 69 +122 VAL 53 LYS 65 +123 VAL 53 SER 66 +124 VAL 53 LEU 67 +125 LEU 54 ASN 64 +126 LEU 54 LYS 65 +127 LEU 54 SER 66 +128 GLN 55 ASN 64 +129 GLY 56 ARG 58 +130 GLU 57 LYS 59 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 ILE 75 PRO 77 +140 ALA 78 ARG 80 +141 PRO 79 GLY 81 +142 ARG 80 MET 82 +143 GLY 81 PRO 83 +144 ILE 85 ALA 101 +145 ILE 85 LYS 102 +146 GLU 86 SER 100 +147 GLU 86 ALA 101 +148 VAL 87 VAL 99 +149 VAL 87 SER 100 +150 THR 88 HIS 98 +151 THR 88 VAL 99 +152 PHE 89 LEU 97 +153 PHE 89 HIS 98 +154 ASP 90 ILE 96 +155 ASP 90 LEU 97 +156 ILE 91 ALA 93 +157 ILE 91 ASP 94 +158 ILE 91 GLY 95 +159 ILE 91 ILE 96 +160 ILE 91 LEU 97 +161 ASP 92 ASP 94 +162 ASP 92 GLY 95 +163 ALA 93 GLY 95 +164 ASP 94 ILE 96 +165 GLY 95 LYS 115 +166 ILE 96 THR 113 +167 ILE 96 ILE 114 +168 ILE 96 LYS 115 +169 LEU 97 ILE 112 +170 LEU 97 THR 113 +171 HIS 98 LYS 111 +172 HIS 98 ILE 112 +173 HIS 98 THR 113 +174 VAL 99 GLN 110 +175 VAL 99 LYS 111 +176 SER 100 GLU 109 +177 SER 100 GLN 110 +178 ALA 101 LYS 108 +179 ALA 101 GLU 109 +180 LYS 102 LYS 104 +181 LYS 102 SER 106 +182 LYS 102 GLY 107 +183 LYS 102 LYS 108 +184 ASP 103 ASN 105 +185 ASP 103 SER 106 +186 LYS 104 SER 106 +187 ASN 105 GLY 107 +188 ILE 114 ALA 116 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 ASN 121 ILE 125 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 ALA 181 LEU 185 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.502624907062 + VDW energy between peptide-group centers: -394.677333628432 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.56212 + 2 VAL 7 ASN 28 -0.57924 + 3 VAL 7 THR 29 -0.58911 + 4 PRO 9 LYS 27 -0.39148 + 5 LEU 10 ALA 26 -0.44107 + 6 LEU 10 GLN 55 -0.49945 + 7 LEU 10 GLY 56 -0.30650 + 8 SER 11 ILE 25 -0.75696 + 9 SER 11 GLN 55 -0.90967 + 10 LEU 12 THR 23 -0.48772 + 11 LEU 12 LEU 24 -0.39977 + 12 LEU 12 LEU 54 -0.68908 + 13 GLY 13 MET 21 -0.31068 + 14 GLY 13 THR 22 -0.39627 + 15 GLY 13 VAL 53 -0.57937 + 16 ILE 14 MET 21 -0.40793 + 17 GLU 15 GLY 19 -0.46801 + 18 GLU 15 VAL 20 -0.83181 + 19 THR 16 GLY 18 -1.27248 + 20 THR 16 LEU 221 -0.31975 + 21 GLY 19 ARG 60 -0.67229 + 22 VAL 20 LYS 59 -0.43480 + 23 VAL 20 ARG 60 -0.59201 + 24 ALA 26 ASN 28 -0.52012 + 25 PRO 32 ILE 91 -0.38402 + 26 THR 33 ASP 90 -0.47592 + 27 LYS 34 THR 88 -0.32939 + 28 LYS 34 PHE 89 -0.47195 + 29 HIS 35 THR 88 -0.46569 + 30 SER 36 VAL 87 -0.41091 + 31 PHE 39 ARG 219 -0.81070 + 32 SER 40 LEU 220 -0.30950 + 33 THR 41 LEU 220 -0.31993 + 34 GLU 43 ASN 45 -0.76643 + 35 GLU 43 PRO 79 -0.48761 + 36 SER 47 ASP 73 -0.34453 + 37 SER 47 GLY 74 -0.36770 + 38 ALA 48 LEU 72 -0.43138 + 39 VAL 49 THR 223 -0.78760 + 40 SER 50 PHE 70 -0.74312 + 41 ILE 51 GLN 69 -0.93163 + 42 HIS 52 GLY 68 -0.60636 + 43 VAL 53 SER 66 -0.84821 + 44 LEU 54 ASN 64 -0.32553 + 45 LEU 54 LYS 65 -0.55203 + 46 GLN 55 ASN 64 -0.30993 + 47 ARG 60 ALA 62 -0.94211 + 48 ALA 61 ASP 63 -0.84287 + 49 ILE 85 ALA 101 -0.49478 + 50 ILE 85 LYS 102 -0.30844 + 51 GLU 86 ALA 101 -0.31717 + 52 PHE 89 HIS 98 -0.42758 + 53 ASP 90 LEU 97 -0.67256 + 54 ILE 91 GLY 95 -0.46597 + 55 ILE 91 ILE 96 -0.43176 + 56 ASP 92 ASP 94 -0.87803 + 57 GLY 95 LYS 115 -0.30149 + 58 ILE 96 ILE 114 -0.34132 + 59 LEU 97 THR 113 -0.54388 + 60 HIS 98 ILE 112 -0.57684 + 61 VAL 99 LYS 111 -0.45326 + 62 SER 100 GLU 109 -0.37698 + 63 SER 100 GLN 110 -0.50026 + 64 ALA 101 LYS 108 -0.32116 + 65 LYS 102 GLY 107 -0.51076 + 66 ASP 103 ASN 105 -0.69310 + 67 LYS 115 SER 117 -0.87751 + 68 LEU 120 GLU 124 -0.41734 + 69 ASN 121 ASP 123 -1.01492 + 70 ASN 121 GLU 124 -0.52697 + 71 GLU 122 GLU 124 -1.22977 + 72 GLU 122 ILE 125 -0.51399 + 73 ASP 123 ILE 125 -1.17672 + 74 ASP 123 GLN 126 -0.52348 + 75 GLU 124 GLN 126 -1.61065 + 76 GLU 124 LYS 127 -0.67446 + 77 ILE 125 LYS 127 -1.40625 + 78 ILE 125 MET 128 -0.40440 + 79 GLN 126 MET 128 -1.11762 + 80 GLN 126 VAL 129 -0.59746 + 81 LYS 127 VAL 129 -1.50810 + 82 LYS 127 ARG 130 -0.48710 + 83 MET 128 ARG 130 -0.75345 + 84 MET 128 ASP 131 -0.41001 + 85 VAL 129 ASP 131 -1.04095 + 86 ARG 130 ALA 132 -0.63020 + 87 ARG 130 GLU 133 -0.32709 + 88 ASP 131 GLU 133 -1.44783 + 89 ASP 131 ALA 134 -0.43098 + 90 ALA 132 ALA 134 -0.86352 + 91 ALA 132 ASN 135 -0.48055 + 92 GLU 133 ASN 135 -1.12484 + 93 ASN 135 GLU 137 -1.41826 + 94 ASN 135 ALA 138 -0.55831 + 95 ALA 136 ALA 138 -1.09416 + 96 ALA 136 ASP 139 -0.52896 + 97 GLU 137 ASP 139 -1.53907 + 98 GLU 137 ARG 140 -0.58579 + 99 ALA 138 ARG 140 -1.32505 +100 ALA 138 LYS 141 -0.60509 +101 ASP 139 LYS 141 -1.20981 +102 ASP 139 PHE 142 -0.45190 +103 ARG 140 PHE 142 -0.82163 +104 ARG 140 GLU 143 -0.50049 +105 LYS 141 GLU 143 -1.51291 +106 LYS 141 GLU 144 -0.41284 +107 PHE 142 GLU 144 -0.84601 +108 PHE 142 LEU 145 -0.37133 +109 GLU 143 LEU 145 -1.28506 +110 GLU 143 VAL 146 -0.38510 +111 GLU 144 VAL 146 -0.76976 +112 GLU 144 GLN 147 -0.34640 +113 LEU 145 GLN 147 -1.02992 +114 LEU 145 THR 148 -0.39543 +115 VAL 146 THR 148 -0.75256 +116 VAL 146 ARG 149 -0.47662 +117 GLN 147 ARG 149 -1.25175 +118 GLN 147 ASN 150 -0.45587 +119 THR 148 ASN 150 -0.89383 +120 THR 148 GLN 151 -0.34255 +121 ARG 149 GLN 151 -1.39276 +122 ARG 149 GLY 152 -0.46253 +123 ASN 150 GLY 152 -1.03988 +124 ASN 150 ASP 153 -0.36037 +125 GLN 151 ASP 153 -1.17324 +126 GLN 151 HIS 154 -0.56752 +127 GLY 152 HIS 154 -1.75916 +128 GLY 152 LEU 155 -0.76120 +129 ASP 153 LEU 155 -1.31349 +130 ASP 153 LEU 156 -0.57064 +131 HIS 154 LEU 156 -1.07776 +132 HIS 154 HIS 157 -0.55761 +133 LEU 155 HIS 157 -1.02308 +134 LEU 155 SER 158 -0.50715 +135 LEU 156 SER 158 -0.92030 +136 LEU 156 THR 159 -0.49147 +137 HIS 157 THR 159 -0.98554 +138 SER 158 ARG 160 -0.59239 +139 SER 158 LYS 161 -0.39450 +140 THR 159 LYS 161 -1.27292 +141 THR 159 GLN 162 -0.32918 +142 ARG 160 GLN 162 -0.55432 +143 LYS 161 VAL 163 -1.23877 +144 LYS 161 GLU 164 -0.41889 +145 GLN 162 GLU 164 -0.96402 +146 GLN 162 GLU 165 -0.38903 +147 VAL 163 GLU 165 -1.28773 +148 VAL 163 ALA 166 -0.45685 +149 GLU 164 ALA 166 -1.11915 +150 ALA 166 ASP 168 -1.00179 +151 ALA 166 LYS 169 -0.48995 +152 GLY 167 LYS 169 -0.69387 +153 PRO 171 ASP 173 -1.20522 +154 PRO 171 ASP 174 -0.62673 +155 ALA 172 ASP 174 -1.35191 +156 ALA 172 LYS 175 -0.45646 +157 ASP 173 LYS 175 -0.85919 +158 ASP 174 THR 176 -0.78322 +159 ASP 174 ALA 177 -0.31980 +160 LYS 175 ALA 177 -0.88899 +161 LYS 175 ILE 178 -0.42213 +162 THR 176 ILE 178 -1.01757 +163 THR 176 GLU 179 -0.39211 +164 ALA 177 GLU 179 -0.95273 +165 ALA 177 SER 180 -0.50324 +166 ILE 178 SER 180 -1.29819 +167 ILE 178 ALA 181 -0.60210 +168 GLU 179 ALA 181 -1.07991 +169 GLU 179 LEU 182 -0.43697 +170 SER 180 LEU 182 -1.03053 +171 SER 180 THR 183 -0.43925 +172 ALA 181 THR 183 -1.12861 +173 ALA 181 ALA 184 -0.50080 +174 LEU 182 ALA 184 -1.17720 +175 LEU 182 LEU 185 -0.50473 +176 THR 183 LEU 185 -1.15329 +177 THR 183 GLU 186 -0.44305 +178 ALA 184 GLU 186 -1.13217 +179 ALA 184 THR 187 -0.57995 +180 LEU 185 THR 187 -1.39297 +181 LEU 185 ALA 188 -0.58850 +182 GLU 186 ALA 188 -1.13400 +183 GLU 186 LEU 189 -0.36403 +184 THR 187 LEU 189 -1.06034 +185 ALA 188 LYS 190 -0.70032 +186 ASP 193 ALA 195 -1.04652 +187 ASP 193 ALA 196 -0.41738 +188 LYS 194 ALA 196 -1.17000 +189 LYS 194 ILE 197 -0.57253 +190 ALA 195 ILE 197 -1.32993 +191 ALA 195 GLU 198 -0.78755 +192 ALA 196 GLU 198 -1.37217 +193 ALA 196 ALA 199 -0.44984 +194 ILE 197 ALA 199 -0.85136 +195 ILE 197 LYS 200 -0.43981 +196 GLU 198 LYS 200 -1.14332 +197 GLU 198 MET 201 -0.38691 +198 ALA 199 MET 201 -0.85179 +199 ALA 199 GLN 202 -0.40859 +200 LYS 200 GLN 202 -1.67742 +201 LYS 200 GLU 203 -0.55596 +202 MET 201 GLU 203 -1.21472 +203 MET 201 LEU 204 -0.55420 +204 GLN 202 LEU 204 -1.56914 +205 GLN 202 ALA 205 -0.72536 +206 GLU 203 ALA 205 -1.32301 +207 GLU 203 GLN 206 -0.37968 +208 LEU 204 GLN 206 -0.90647 +209 LEU 204 VAL 207 -0.35989 +210 ALA 205 VAL 207 -0.65858 +211 SER 208 LYS 210 -0.93666 +212 SER 208 LEU 211 -0.39626 +213 GLN 209 LEU 211 -0.88094 +214 GLN 209 MET 212 -0.35913 +215 LYS 210 MET 212 -1.15436 +216 LYS 210 GLU 213 -0.47028 +217 LEU 211 GLU 213 -1.29655 +218 LEU 211 ILE 214 -0.68443 +219 MET 212 ILE 214 -1.27570 +220 MET 212 ALA 215 -0.61660 +221 GLU 213 ALA 215 -1.07036 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.56212 + 2 VAL 7 THR 29 -0.58911 + 3 PRO 9 LYS 27 -0.39148 + 4 LEU 10 ALA 26 -0.44107 + 5 LEU 10 GLY 56 -0.30650 + 6 SER 11 ILE 25 -0.75696 + 7 SER 11 GLN 55 -0.90967 + 8 LEU 12 THR 23 -0.48772 + 9 LEU 12 LEU 54 -0.68908 + 10 GLY 13 THR 22 -0.39627 + 11 GLY 13 VAL 53 -0.57937 + 12 ILE 14 MET 21 -0.40793 + 13 GLU 15 VAL 20 -0.83181 + 14 THR 16 GLY 18 -1.27248 + 15 THR 16 LEU 221 -0.31975 + 16 GLY 19 ARG 60 -0.67229 + 17 VAL 20 LYS 59 -0.43480 + 18 ALA 26 ASN 28 -0.52012 + 19 PRO 32 ILE 91 -0.38402 + 20 THR 33 ASP 90 -0.47592 + 21 LYS 34 PHE 89 -0.47195 + 22 HIS 35 THR 88 -0.46569 + 23 SER 36 VAL 87 -0.41091 + 24 PHE 39 ARG 219 -0.81070 + 25 THR 41 LEU 220 -0.31993 + 26 GLU 43 ASN 45 -0.76643 + 27 GLU 43 PRO 79 -0.48761 + 28 SER 47 GLY 74 -0.36770 + 29 ALA 48 LEU 72 -0.43138 + 30 VAL 49 THR 223 -0.78760 + 31 SER 50 PHE 70 -0.74312 + 32 ILE 51 GLN 69 -0.93163 + 33 HIS 52 GLY 68 -0.60636 + 34 VAL 53 SER 66 -0.84821 + 35 LEU 54 LYS 65 -0.55203 + 36 GLN 55 ASN 64 -0.30993 + 37 ARG 60 ALA 62 -0.94211 + 38 ALA 61 ASP 63 -0.84287 + 39 ILE 85 ALA 101 -0.49478 + 40 PHE 89 HIS 98 -0.42758 + 41 ASP 90 LEU 97 -0.67256 + 42 ILE 91 GLY 95 -0.46597 + 43 ASP 92 ASP 94 -0.87803 + 44 GLY 95 LYS 115 -0.30149 + 45 ILE 96 ILE 114 -0.34132 + 46 LEU 97 THR 113 -0.54388 + 47 HIS 98 ILE 112 -0.57684 + 48 VAL 99 LYS 111 -0.45326 + 49 SER 100 GLN 110 -0.50026 + 50 ALA 101 LYS 108 -0.32116 + 51 LYS 102 GLY 107 -0.51076 + 52 ASP 103 ASN 105 -0.69310 + 53 LYS 115 SER 117 -0.87751 + 54 LEU 120 GLU 124 -0.41734 + 55 ASN 121 ASP 123 -1.01492 + 56 ASN 121 GLU 124 -0.52697 + 57 GLU 122 GLU 124 -1.22977 + 58 GLU 122 ILE 125 -0.51399 + 59 ASP 123 ILE 125 -1.17672 + 60 ASP 123 GLN 126 -0.52348 + 61 GLU 124 GLN 126 -1.61065 + 62 GLU 124 LYS 127 -0.67446 + 63 ILE 125 LYS 127 -1.40625 + 64 ILE 125 MET 128 -0.40440 + 65 GLN 126 MET 128 -1.11762 + 66 GLN 126 VAL 129 -0.59746 + 67 LYS 127 VAL 129 -1.50810 + 68 LYS 127 ARG 130 -0.48710 + 69 MET 128 ARG 130 -0.75345 + 70 MET 128 ASP 131 -0.41001 + 71 VAL 129 ASP 131 -1.04095 + 72 ARG 130 ALA 132 -0.63020 + 73 ARG 130 GLU 133 -0.32709 + 74 ASP 131 GLU 133 -1.44783 + 75 ASP 131 ALA 134 -0.43098 + 76 ALA 132 ALA 134 -0.86352 + 77 ALA 132 ASN 135 -0.48055 + 78 GLU 133 ASN 135 -1.12484 + 79 ASN 135 GLU 137 -1.41826 + 80 ASN 135 ALA 138 -0.55831 + 81 ALA 136 ALA 138 -1.09416 + 82 ALA 136 ASP 139 -0.52896 + 83 GLU 137 ASP 139 -1.53907 + 84 GLU 137 ARG 140 -0.58579 + 85 ALA 138 ARG 140 -1.32505 + 86 ALA 138 LYS 141 -0.60509 + 87 ASP 139 LYS 141 -1.20981 + 88 ASP 139 PHE 142 -0.45190 + 89 ARG 140 PHE 142 -0.82163 + 90 ARG 140 GLU 143 -0.50049 + 91 LYS 141 GLU 143 -1.51291 + 92 LYS 141 GLU 144 -0.41284 + 93 PHE 142 GLU 144 -0.84601 + 94 PHE 142 LEU 145 -0.37133 + 95 GLU 143 LEU 145 -1.28506 + 96 GLU 143 VAL 146 -0.38510 + 97 GLU 144 VAL 146 -0.76976 + 98 GLU 144 GLN 147 -0.34640 + 99 LEU 145 GLN 147 -1.02992 +100 LEU 145 THR 148 -0.39543 +101 VAL 146 THR 148 -0.75256 +102 VAL 146 ARG 149 -0.47662 +103 GLN 147 ARG 149 -1.25175 +104 GLN 147 ASN 150 -0.45587 +105 THR 148 ASN 150 -0.89383 +106 THR 148 GLN 151 -0.34255 +107 ARG 149 GLN 151 -1.39276 +108 ARG 149 GLY 152 -0.46253 +109 ASN 150 GLY 152 -1.03988 +110 ASN 150 ASP 153 -0.36037 +111 GLN 151 ASP 153 -1.17324 +112 GLN 151 HIS 154 -0.56752 +113 GLY 152 HIS 154 -1.75916 +114 GLY 152 LEU 155 -0.76120 +115 ASP 153 LEU 155 -1.31349 +116 ASP 153 LEU 156 -0.57064 +117 HIS 154 LEU 156 -1.07776 +118 HIS 154 HIS 157 -0.55761 +119 LEU 155 HIS 157 -1.02308 +120 LEU 155 SER 158 -0.50715 +121 LEU 156 SER 158 -0.92030 +122 LEU 156 THR 159 -0.49147 +123 HIS 157 THR 159 -0.98554 +124 SER 158 ARG 160 -0.59239 +125 SER 158 LYS 161 -0.39450 +126 THR 159 LYS 161 -1.27292 +127 THR 159 GLN 162 -0.32918 +128 ARG 160 GLN 162 -0.55432 +129 LYS 161 VAL 163 -1.23877 +130 LYS 161 GLU 164 -0.41889 +131 GLN 162 GLU 164 -0.96402 +132 GLN 162 GLU 165 -0.38903 +133 VAL 163 GLU 165 -1.28773 +134 VAL 163 ALA 166 -0.45685 +135 GLU 164 ALA 166 -1.11915 +136 ALA 166 ASP 168 -1.00179 +137 ALA 166 LYS 169 -0.48995 +138 GLY 167 LYS 169 -0.69387 +139 PRO 171 ASP 173 -1.20522 +140 PRO 171 ASP 174 -0.62673 +141 ALA 172 ASP 174 -1.35191 +142 ALA 172 LYS 175 -0.45646 +143 ASP 173 LYS 175 -0.85919 +144 ASP 174 THR 176 -0.78322 +145 ASP 174 ALA 177 -0.31980 +146 LYS 175 ALA 177 -0.88899 +147 LYS 175 ILE 178 -0.42213 +148 THR 176 ILE 178 -1.01757 +149 THR 176 GLU 179 -0.39211 +150 ALA 177 GLU 179 -0.95273 +151 ALA 177 SER 180 -0.50324 +152 ILE 178 SER 180 -1.29819 +153 ILE 178 ALA 181 -0.60210 +154 GLU 179 ALA 181 -1.07991 +155 GLU 179 LEU 182 -0.43697 +156 SER 180 LEU 182 -1.03053 +157 SER 180 THR 183 -0.43925 +158 ALA 181 THR 183 -1.12861 +159 ALA 181 ALA 184 -0.50080 +160 LEU 182 ALA 184 -1.17720 +161 LEU 182 LEU 185 -0.50473 +162 THR 183 LEU 185 -1.15329 +163 THR 183 GLU 186 -0.44305 +164 ALA 184 GLU 186 -1.13217 +165 ALA 184 THR 187 -0.57995 +166 LEU 185 THR 187 -1.39297 +167 LEU 185 ALA 188 -0.58850 +168 GLU 186 ALA 188 -1.13400 +169 GLU 186 LEU 189 -0.36403 +170 THR 187 LEU 189 -1.06034 +171 ALA 188 LYS 190 -0.70032 +172 ASP 193 ALA 195 -1.04652 +173 ASP 193 ALA 196 -0.41738 +174 LYS 194 ALA 196 -1.17000 +175 LYS 194 ILE 197 -0.57253 +176 ALA 195 ILE 197 -1.32993 +177 ALA 195 GLU 198 -0.78755 +178 ALA 196 GLU 198 -1.37217 +179 ALA 196 ALA 199 -0.44984 +180 ILE 197 ALA 199 -0.85136 +181 ILE 197 LYS 200 -0.43981 +182 GLU 198 LYS 200 -1.14332 +183 GLU 198 MET 201 -0.38691 +184 ALA 199 MET 201 -0.85179 +185 ALA 199 GLN 202 -0.40859 +186 LYS 200 GLN 202 -1.67742 +187 LYS 200 GLU 203 -0.55596 +188 MET 201 GLU 203 -1.21472 +189 MET 201 LEU 204 -0.55420 +190 GLN 202 LEU 204 -1.56914 +191 GLN 202 ALA 205 -0.72536 +192 GLU 203 ALA 205 -1.32301 +193 GLU 203 GLN 206 -0.37968 +194 LEU 204 GLN 206 -0.90647 +195 LEU 204 VAL 207 -0.35989 +196 ALA 205 VAL 207 -0.65858 +197 SER 208 LYS 210 -0.93666 +198 SER 208 LEU 211 -0.39626 +199 GLN 209 LEU 211 -0.88094 +200 GLN 209 MET 212 -0.35913 +201 LYS 210 MET 212 -1.15436 +202 LYS 210 GLU 213 -0.47028 +203 LEU 211 GLU 213 -1.29655 +204 LEU 211 ILE 214 -0.68443 +205 MET 212 ILE 214 -1.27570 +206 MET 212 ALA 215 -0.61660 +207 GLU 213 ALA 215 -1.07036 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.356842723926571 1 + roznica 0.356562234662452 1 + roznica 0.356294679840031 1 + roznica 0.356039845017364 1 + roznica 0.355797501435910 1 + roznica 0.355567408675339 1 + roznica 0.355349317398931 1 + roznica 0.355142972211333 1 + roznica 0.354948114584408 1 + roznica 0.354764485798584 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 GLU 43 ARG 80 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 ASP 123 LYS 127 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 ALA 181 LEU 185 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.468349855328 + VDW energy between peptide-group centers: -395.090031022095 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.55651 + 2 VAL 7 ASN 28 -0.57832 + 3 VAL 7 THR 29 -0.58548 + 4 PRO 9 LYS 27 -0.39358 + 5 LEU 10 ALA 26 -0.43836 + 6 LEU 10 GLN 55 -0.49814 + 7 LEU 10 GLY 56 -0.30687 + 8 SER 11 ILE 25 -0.75835 + 9 SER 11 GLN 55 -0.90944 + 10 LEU 12 THR 23 -0.48919 + 11 LEU 12 LEU 24 -0.39931 + 12 LEU 12 LEU 54 -0.68921 + 13 GLY 13 MET 21 -0.31034 + 14 GLY 13 THR 22 -0.40022 + 15 GLY 13 VAL 53 -0.58435 + 16 ILE 14 MET 21 -0.41157 + 17 GLU 15 GLY 19 -0.46677 + 18 GLU 15 VAL 20 -0.83623 + 19 THR 16 GLY 18 -1.25484 + 20 THR 16 LEU 221 -0.32022 + 21 GLY 19 ARG 60 -0.66580 + 22 VAL 20 LYS 59 -0.43187 + 23 VAL 20 ARG 60 -0.58865 + 24 ALA 26 ASN 28 -0.51175 + 25 PRO 32 ILE 91 -0.38715 + 26 THR 33 ASP 90 -0.47879 + 27 LYS 34 THR 88 -0.33088 + 28 LYS 34 PHE 89 -0.47546 + 29 HIS 35 THR 88 -0.46686 + 30 SER 36 VAL 87 -0.40530 + 31 PHE 39 ARG 219 -0.80041 + 32 SER 40 LEU 220 -0.31520 + 33 THR 41 LEU 220 -0.32177 + 34 GLU 43 ASN 45 -0.78520 + 35 GLU 43 PRO 79 -0.46483 + 36 SER 47 ASP 73 -0.34976 + 37 SER 47 GLY 74 -0.36686 + 38 ALA 48 LEU 72 -0.43554 + 39 VAL 49 THR 223 -0.78529 + 40 SER 50 PHE 70 -0.75458 + 41 ILE 51 GLN 69 -0.94646 + 42 HIS 52 GLY 68 -0.60298 + 43 VAL 53 SER 66 -0.84041 + 44 LEU 54 ASN 64 -0.32561 + 45 LEU 54 LYS 65 -0.54586 + 46 GLN 55 ASN 64 -0.31132 + 47 ARG 60 ALA 62 -0.93812 + 48 ALA 61 ASP 63 -0.84768 + 49 ILE 85 ALA 101 -0.49346 + 50 ILE 85 LYS 102 -0.30578 + 51 GLU 86 ALA 101 -0.31575 + 52 PHE 89 HIS 98 -0.42542 + 53 ASP 90 LEU 97 -0.66831 + 54 ILE 91 GLY 95 -0.46685 + 55 ILE 91 ILE 96 -0.43206 + 56 ASP 92 ASP 94 -0.87393 + 57 GLY 95 LYS 115 -0.30244 + 58 ILE 96 ILE 114 -0.33966 + 59 LEU 97 THR 113 -0.54863 + 60 HIS 98 ILE 112 -0.57951 + 61 VAL 99 LYS 111 -0.45147 + 62 SER 100 GLU 109 -0.37360 + 63 SER 100 GLN 110 -0.49737 + 64 ALA 101 LYS 108 -0.31979 + 65 LYS 102 GLY 107 -0.50685 + 66 ASP 103 ASN 105 -0.69563 + 67 LYS 115 SER 117 -0.88315 + 68 LEU 120 GLU 124 -0.41375 + 69 ASN 121 ASP 123 -1.00134 + 70 ASN 121 GLU 124 -0.51566 + 71 GLU 122 GLU 124 -1.19616 + 72 GLU 122 ILE 125 -0.51676 + 73 ASP 123 ILE 125 -1.21543 + 74 ASP 123 GLN 126 -0.53840 + 75 GLU 124 GLN 126 -1.63967 + 76 GLU 124 LYS 127 -0.68204 + 77 ILE 125 LYS 127 -1.36706 + 78 ILE 125 MET 128 -0.39947 + 79 GLN 126 MET 128 -1.09132 + 80 GLN 126 VAL 129 -0.58524 + 81 LYS 127 VAL 129 -1.47690 + 82 LYS 127 ARG 130 -0.48433 + 83 MET 128 ARG 130 -0.75400 + 84 MET 128 ASP 131 -0.41089 + 85 VAL 129 ASP 131 -1.03364 + 86 VAL 129 ALA 132 -0.30307 + 87 ARG 130 ALA 132 -0.64898 + 88 ARG 130 GLU 133 -0.33417 + 89 ASP 131 GLU 133 -1.44371 + 90 ASP 131 ALA 134 -0.43111 + 91 ALA 132 ALA 134 -0.85772 + 92 ALA 132 ASN 135 -0.47094 + 93 GLU 133 ASN 135 -1.09974 + 94 ASN 135 GLU 137 -1.41993 + 95 ASN 135 ALA 138 -0.55930 + 96 ALA 136 ALA 138 -1.08575 + 97 ALA 136 ASP 139 -0.52202 + 98 GLU 137 ASP 139 -1.50216 + 99 GLU 137 ARG 140 -0.57742 +100 ALA 138 ARG 140 -1.32719 +101 ALA 138 LYS 141 -0.60528 +102 ASP 139 LYS 141 -1.21768 +103 ASP 139 PHE 142 -0.46722 +104 ARG 140 PHE 142 -0.84818 +105 ARG 140 GLU 143 -0.50585 +106 LYS 141 GLU 143 -1.50406 +107 LYS 141 GLU 144 -0.41094 +108 PHE 142 GLU 144 -0.84144 +109 PHE 142 LEU 145 -0.36597 +110 GLU 143 LEU 145 -1.25509 +111 GLU 143 VAL 146 -0.38122 +112 GLU 144 VAL 146 -0.78217 +113 GLU 144 GLN 147 -0.34467 +114 LEU 145 GLN 147 -1.01563 +115 LEU 145 THR 148 -0.40123 +116 VAL 146 THR 148 -0.77330 +117 VAL 146 ARG 149 -0.48558 +118 GLN 147 ARG 149 -1.25448 +119 GLN 147 ASN 150 -0.45549 +120 THR 148 ASN 150 -0.89374 +121 THR 148 GLN 151 -0.34229 +122 ARG 149 GLN 151 -1.35265 +123 ARG 149 GLY 152 -0.45218 +124 ASN 150 GLY 152 -1.03549 +125 ASN 150 ASP 153 -0.36126 +126 GLN 151 ASP 153 -1.18183 +127 GLN 151 HIS 154 -0.57008 +128 GLY 152 HIS 154 -1.75280 +129 GLY 152 LEU 155 -0.76104 +130 ASP 153 LEU 155 -1.31345 +131 ASP 153 LEU 156 -0.57415 +132 HIS 154 LEU 156 -1.08568 +133 HIS 154 HIS 157 -0.56551 +134 LEU 155 HIS 157 -1.03265 +135 LEU 155 SER 158 -0.50856 +136 LEU 156 SER 158 -0.91478 +137 LEU 156 THR 159 -0.48540 +138 HIS 157 THR 159 -0.97460 +139 SER 158 ARG 160 -0.60279 +140 SER 158 LYS 161 -0.39735 +141 THR 159 LYS 161 -1.26752 +142 THR 159 GLN 162 -0.32985 +143 ARG 160 GLN 162 -0.55520 +144 LYS 161 VAL 163 -1.23964 +145 LYS 161 GLU 164 -0.42686 +146 GLN 162 GLU 164 -0.99365 +147 GLN 162 GLU 165 -0.40236 +148 VAL 163 GLU 165 -1.30430 +149 VAL 163 ALA 166 -0.45695 +150 GLU 164 ALA 166 -1.08808 +151 ALA 166 ASP 168 -0.99089 +152 ALA 166 LYS 169 -0.48896 +153 GLY 167 LYS 169 -0.69263 +154 PRO 171 ASP 173 -1.20374 +155 PRO 171 ASP 174 -0.62704 +156 ALA 172 ASP 174 -1.35658 +157 ALA 172 LYS 175 -0.46135 +158 ASP 173 LYS 175 -0.86593 +159 ASP 174 THR 176 -0.78261 +160 ASP 174 ALA 177 -0.32332 +161 LYS 175 ALA 177 -0.89846 +162 LYS 175 ILE 178 -0.42277 +163 THR 176 ILE 178 -1.01756 +164 THR 176 GLU 179 -0.38863 +165 ALA 177 GLU 179 -0.94381 +166 ALA 177 SER 180 -0.49762 +167 ILE 178 SER 180 -1.29690 +168 ILE 178 ALA 181 -0.60138 +169 GLU 179 ALA 181 -1.08420 +170 GLU 179 LEU 182 -0.44029 +171 SER 180 LEU 182 -1.03344 +172 SER 180 THR 183 -0.44332 +173 ALA 181 THR 183 -1.13568 +174 ALA 181 ALA 184 -0.50345 +175 LEU 182 ALA 184 -1.17730 +176 LEU 182 LEU 185 -0.50509 +177 THR 183 LEU 185 -1.15466 +178 THR 183 GLU 186 -0.44411 +179 ALA 184 GLU 186 -1.13509 +180 ALA 184 THR 187 -0.58381 +181 LEU 185 THR 187 -1.40278 +182 LEU 185 ALA 188 -0.59399 +183 GLU 186 ALA 188 -1.14097 +184 GLU 186 LEU 189 -0.36531 +185 THR 187 LEU 189 -1.05329 +186 ALA 188 LYS 190 -0.69592 +187 ASP 193 ALA 195 -1.05048 +188 ASP 193 ALA 196 -0.41755 +189 LYS 194 ALA 196 -1.17410 +190 LYS 194 ILE 197 -0.57238 +191 ALA 195 ILE 197 -1.32712 +192 ALA 195 GLU 198 -0.78710 +193 ALA 196 GLU 198 -1.36845 +194 ALA 196 ALA 199 -0.45649 +195 ILE 197 ALA 199 -0.86705 +196 ILE 197 LYS 200 -0.44851 +197 GLU 198 LYS 200 -1.14699 +198 GLU 198 MET 201 -0.38884 +199 ALA 199 MET 201 -0.85949 +200 ALA 199 GLN 202 -0.40429 +201 LYS 200 GLN 202 -1.64440 +202 LYS 200 GLU 203 -0.55033 +203 MET 201 GLU 203 -1.21970 +204 MET 201 LEU 204 -0.55602 +205 GLN 202 LEU 204 -1.59931 +206 GLN 202 ALA 205 -0.73378 +207 GLU 203 ALA 205 -1.32347 +208 GLU 203 GLN 206 -0.37927 +209 LEU 204 GLN 206 -0.90948 +210 LEU 204 VAL 207 -0.35603 +211 ALA 205 VAL 207 -0.65278 +212 SER 208 LYS 210 -0.94277 +213 SER 208 LEU 211 -0.40261 +214 GLN 209 LEU 211 -0.88947 +215 GLN 209 MET 212 -0.36097 +216 LYS 210 MET 212 -1.14340 +217 LYS 210 GLU 213 -0.47049 +218 LEU 211 GLU 213 -1.30359 +219 LEU 211 ILE 214 -0.68837 +220 MET 212 ILE 214 -1.27542 +221 MET 212 ALA 215 -0.61973 +222 GLU 213 ALA 215 -1.07766 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.55651 + 2 VAL 7 THR 29 -0.58548 + 3 PRO 9 LYS 27 -0.39358 + 4 LEU 10 ALA 26 -0.43836 + 5 LEU 10 GLY 56 -0.30687 + 6 SER 11 ILE 25 -0.75835 + 7 SER 11 GLN 55 -0.90944 + 8 LEU 12 THR 23 -0.48919 + 9 LEU 12 LEU 54 -0.68921 + 10 GLY 13 THR 22 -0.40022 + 11 GLY 13 VAL 53 -0.58435 + 12 ILE 14 MET 21 -0.41157 + 13 GLU 15 VAL 20 -0.83623 + 14 THR 16 GLY 18 -1.25484 + 15 THR 16 LEU 221 -0.32022 + 16 GLY 19 ARG 60 -0.66580 + 17 VAL 20 LYS 59 -0.43187 + 18 ALA 26 ASN 28 -0.51175 + 19 PRO 32 ILE 91 -0.38715 + 20 THR 33 ASP 90 -0.47879 + 21 LYS 34 PHE 89 -0.47546 + 22 HIS 35 THR 88 -0.46686 + 23 SER 36 VAL 87 -0.40530 + 24 PHE 39 ARG 219 -0.80041 + 25 THR 41 LEU 220 -0.32177 + 26 GLU 43 ASN 45 -0.78520 + 27 GLU 43 PRO 79 -0.46483 + 28 SER 47 GLY 74 -0.36686 + 29 ALA 48 LEU 72 -0.43554 + 30 VAL 49 THR 223 -0.78529 + 31 SER 50 PHE 70 -0.75458 + 32 ILE 51 GLN 69 -0.94646 + 33 HIS 52 GLY 68 -0.60298 + 34 VAL 53 SER 66 -0.84041 + 35 LEU 54 LYS 65 -0.54586 + 36 GLN 55 ASN 64 -0.31132 + 37 ARG 60 ALA 62 -0.93812 + 38 ALA 61 ASP 63 -0.84768 + 39 ILE 85 ALA 101 -0.49346 + 40 PHE 89 HIS 98 -0.42542 + 41 ASP 90 LEU 97 -0.66831 + 42 ILE 91 GLY 95 -0.46685 + 43 ASP 92 ASP 94 -0.87393 + 44 GLY 95 LYS 115 -0.30244 + 45 ILE 96 ILE 114 -0.33966 + 46 LEU 97 THR 113 -0.54863 + 47 HIS 98 ILE 112 -0.57951 + 48 VAL 99 LYS 111 -0.45147 + 49 SER 100 GLN 110 -0.49737 + 50 ALA 101 LYS 108 -0.31979 + 51 LYS 102 GLY 107 -0.50685 + 52 ASP 103 ASN 105 -0.69563 + 53 LYS 115 SER 117 -0.88315 + 54 LEU 120 GLU 124 -0.41375 + 55 ASN 121 ASP 123 -1.00134 + 56 ASN 121 GLU 124 -0.51566 + 57 GLU 122 GLU 124 -1.19616 + 58 GLU 122 ILE 125 -0.51676 + 59 ASP 123 ILE 125 -1.21543 + 60 ASP 123 GLN 126 -0.53840 + 61 GLU 124 GLN 126 -1.63967 + 62 GLU 124 LYS 127 -0.68204 + 63 ILE 125 LYS 127 -1.36706 + 64 ILE 125 MET 128 -0.39947 + 65 GLN 126 MET 128 -1.09132 + 66 GLN 126 VAL 129 -0.58524 + 67 LYS 127 VAL 129 -1.47690 + 68 LYS 127 ARG 130 -0.48433 + 69 MET 128 ARG 130 -0.75400 + 70 MET 128 ASP 131 -0.41089 + 71 VAL 129 ASP 131 -1.03364 + 72 VAL 129 ALA 132 -0.30307 + 73 ARG 130 ALA 132 -0.64898 + 74 ARG 130 GLU 133 -0.33417 + 75 ASP 131 GLU 133 -1.44371 + 76 ASP 131 ALA 134 -0.43111 + 77 ALA 132 ALA 134 -0.85772 + 78 ALA 132 ASN 135 -0.47094 + 79 GLU 133 ASN 135 -1.09974 + 80 ASN 135 GLU 137 -1.41993 + 81 ASN 135 ALA 138 -0.55930 + 82 ALA 136 ALA 138 -1.08575 + 83 ALA 136 ASP 139 -0.52202 + 84 GLU 137 ASP 139 -1.50216 + 85 GLU 137 ARG 140 -0.57742 + 86 ALA 138 ARG 140 -1.32719 + 87 ALA 138 LYS 141 -0.60528 + 88 ASP 139 LYS 141 -1.21768 + 89 ASP 139 PHE 142 -0.46722 + 90 ARG 140 PHE 142 -0.84818 + 91 ARG 140 GLU 143 -0.50585 + 92 LYS 141 GLU 143 -1.50406 + 93 LYS 141 GLU 144 -0.41094 + 94 PHE 142 GLU 144 -0.84144 + 95 PHE 142 LEU 145 -0.36597 + 96 GLU 143 LEU 145 -1.25509 + 97 GLU 143 VAL 146 -0.38122 + 98 GLU 144 VAL 146 -0.78217 + 99 GLU 144 GLN 147 -0.34467 +100 LEU 145 GLN 147 -1.01563 +101 LEU 145 THR 148 -0.40123 +102 VAL 146 THR 148 -0.77330 +103 VAL 146 ARG 149 -0.48558 +104 GLN 147 ARG 149 -1.25448 +105 GLN 147 ASN 150 -0.45549 +106 THR 148 ASN 150 -0.89374 +107 THR 148 GLN 151 -0.34229 +108 ARG 149 GLN 151 -1.35265 +109 ARG 149 GLY 152 -0.45218 +110 ASN 150 GLY 152 -1.03549 +111 ASN 150 ASP 153 -0.36126 +112 GLN 151 ASP 153 -1.18183 +113 GLN 151 HIS 154 -0.57008 +114 GLY 152 HIS 154 -1.75280 +115 GLY 152 LEU 155 -0.76104 +116 ASP 153 LEU 155 -1.31345 +117 ASP 153 LEU 156 -0.57415 +118 HIS 154 LEU 156 -1.08568 +119 HIS 154 HIS 157 -0.56551 +120 LEU 155 HIS 157 -1.03265 +121 LEU 155 SER 158 -0.50856 +122 LEU 156 SER 158 -0.91478 +123 LEU 156 THR 159 -0.48540 +124 HIS 157 THR 159 -0.97460 +125 SER 158 ARG 160 -0.60279 +126 SER 158 LYS 161 -0.39735 +127 THR 159 LYS 161 -1.26752 +128 THR 159 GLN 162 -0.32985 +129 ARG 160 GLN 162 -0.55520 +130 LYS 161 VAL 163 -1.23964 +131 LYS 161 GLU 164 -0.42686 +132 GLN 162 GLU 164 -0.99365 +133 GLN 162 GLU 165 -0.40236 +134 VAL 163 GLU 165 -1.30430 +135 VAL 163 ALA 166 -0.45695 +136 GLU 164 ALA 166 -1.08808 +137 ALA 166 ASP 168 -0.99089 +138 ALA 166 LYS 169 -0.48896 +139 GLY 167 LYS 169 -0.69263 +140 PRO 171 ASP 173 -1.20374 +141 PRO 171 ASP 174 -0.62704 +142 ALA 172 ASP 174 -1.35658 +143 ALA 172 LYS 175 -0.46135 +144 ASP 173 LYS 175 -0.86593 +145 ASP 174 THR 176 -0.78261 +146 ASP 174 ALA 177 -0.32332 +147 LYS 175 ALA 177 -0.89846 +148 LYS 175 ILE 178 -0.42277 +149 THR 176 ILE 178 -1.01756 +150 THR 176 GLU 179 -0.38863 +151 ALA 177 GLU 179 -0.94381 +152 ALA 177 SER 180 -0.49762 +153 ILE 178 SER 180 -1.29690 +154 ILE 178 ALA 181 -0.60138 +155 GLU 179 ALA 181 -1.08420 +156 GLU 179 LEU 182 -0.44029 +157 SER 180 LEU 182 -1.03344 +158 SER 180 THR 183 -0.44332 +159 ALA 181 THR 183 -1.13568 +160 ALA 181 ALA 184 -0.50345 +161 LEU 182 ALA 184 -1.17730 +162 LEU 182 LEU 185 -0.50509 +163 THR 183 LEU 185 -1.15466 +164 THR 183 GLU 186 -0.44411 +165 ALA 184 GLU 186 -1.13509 +166 ALA 184 THR 187 -0.58381 +167 LEU 185 THR 187 -1.40278 +168 LEU 185 ALA 188 -0.59399 +169 GLU 186 ALA 188 -1.14097 +170 GLU 186 LEU 189 -0.36531 +171 THR 187 LEU 189 -1.05329 +172 ALA 188 LYS 190 -0.69592 +173 ASP 193 ALA 195 -1.05048 +174 ASP 193 ALA 196 -0.41755 +175 LYS 194 ALA 196 -1.17410 +176 LYS 194 ILE 197 -0.57238 +177 ALA 195 ILE 197 -1.32712 +178 ALA 195 GLU 198 -0.78710 +179 ALA 196 GLU 198 -1.36845 +180 ALA 196 ALA 199 -0.45649 +181 ILE 197 ALA 199 -0.86705 +182 ILE 197 LYS 200 -0.44851 +183 GLU 198 LYS 200 -1.14699 +184 GLU 198 MET 201 -0.38884 +185 ALA 199 MET 201 -0.85949 +186 ALA 199 GLN 202 -0.40429 +187 LYS 200 GLN 202 -1.64440 +188 LYS 200 GLU 203 -0.55033 +189 MET 201 GLU 203 -1.21970 +190 MET 201 LEU 204 -0.55602 +191 GLN 202 LEU 204 -1.59931 +192 GLN 202 ALA 205 -0.73378 +193 GLU 203 ALA 205 -1.32347 +194 GLU 203 GLN 206 -0.37927 +195 LEU 204 GLN 206 -0.90948 +196 LEU 204 VAL 207 -0.35603 +197 ALA 205 VAL 207 -0.65278 +198 SER 208 LYS 210 -0.94277 +199 SER 208 LEU 211 -0.40261 +200 GLN 209 LEU 211 -0.88947 +201 GLN 209 MET 212 -0.36097 +202 LYS 210 MET 212 -1.14340 +203 LYS 210 GLU 213 -0.47049 +204 LEU 211 GLU 213 -1.30359 +205 LEU 211 ILE 214 -0.68837 +206 MET 212 ILE 214 -1.27542 +207 MET 212 ALA 215 -0.61973 +208 GLU 213 ALA 215 -1.07766 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.354591616814929 1 + roznica 0.354429470956778 1 + roznica 0.354277806480318 1 + roznica 0.354136393057873 1 + roznica 0.354005014456700 1 + roznica 0.353883471067266 1 + roznica 0.353771582214095 1 + roznica 0.353669188192179 1 + roznica 0.353576151970183 1 +Velocities reset to random values, time 6.00 +Momenta zeroed out, time 6.00 + roznica 0.353501607482644 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 SER 50 ASN 71 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 LYS 115 SER 117 +188 ALA 116 SER 118 +189 LEU 120 GLU 122 +190 LEU 120 ASP 123 +191 LEU 120 GLU 124 +192 ASN 121 ASP 123 +193 ASN 121 GLU 124 +194 ASN 121 ILE 125 +195 GLU 122 GLU 124 +196 GLU 122 ILE 125 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ALA 196 LYS 200 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.557396686993 + VDW energy between peptide-group centers: -395.210520447350 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.55206 + 2 VAL 7 ASN 28 -0.57529 + 3 VAL 7 THR 29 -0.58187 + 4 PRO 9 LYS 27 -0.39469 + 5 LEU 10 ALA 26 -0.43632 + 6 LEU 10 GLN 55 -0.49680 + 7 LEU 10 GLY 56 -0.30574 + 8 SER 11 ILE 25 -0.75858 + 9 SER 11 GLN 55 -0.90855 + 10 LEU 12 THR 23 -0.49078 + 11 LEU 12 LEU 24 -0.39844 + 12 LEU 12 LEU 54 -0.68984 + 13 GLY 13 MET 21 -0.31182 + 14 GLY 13 THR 22 -0.40547 + 15 GLY 13 VAL 53 -0.58738 + 16 ILE 14 MET 21 -0.41658 + 17 GLU 15 GLY 19 -0.46515 + 18 GLU 15 VAL 20 -0.83704 + 19 THR 16 GLY 18 -1.23920 + 20 THR 16 LEU 221 -0.31943 + 21 GLY 19 ARG 60 -0.66266 + 22 VAL 20 LYS 59 -0.43096 + 23 VAL 20 ARG 60 -0.58784 + 24 ALA 26 ASN 28 -0.50534 + 25 PRO 32 ILE 91 -0.38941 + 26 THR 33 ASP 90 -0.48263 + 27 LYS 34 THR 88 -0.33195 + 28 LYS 34 PHE 89 -0.47780 + 29 HIS 35 THR 88 -0.46717 + 30 SER 36 VAL 87 -0.39909 + 31 PHE 39 ARG 219 -0.79179 + 32 SER 40 LEU 220 -0.32198 + 33 THR 41 LEU 220 -0.32432 + 34 GLU 43 ASN 45 -0.79735 + 35 GLU 43 PRO 79 -0.45274 + 36 SER 47 ASP 73 -0.35332 + 37 SER 47 GLY 74 -0.36682 + 38 ALA 48 LEU 72 -0.44041 + 39 VAL 49 THR 223 -0.78511 + 40 SER 50 PHE 70 -0.76522 + 41 ILE 51 GLN 69 -0.95944 + 42 HIS 52 GLY 68 -0.59996 + 43 VAL 53 SER 66 -0.83279 + 44 LEU 54 ASN 64 -0.32481 + 45 LEU 54 LYS 65 -0.54025 + 46 GLN 55 ASN 64 -0.31297 + 47 ARG 60 ALA 62 -0.93269 + 48 ALA 61 ASP 63 -0.85209 + 49 ILE 85 ALA 101 -0.48912 + 50 ILE 85 LYS 102 -0.30349 + 51 GLU 86 ALA 101 -0.31553 + 52 PHE 89 HIS 98 -0.42439 + 53 ASP 90 LEU 97 -0.66305 + 54 ILE 91 GLY 95 -0.46802 + 55 ILE 91 ILE 96 -0.43280 + 56 ASP 92 ASP 94 -0.87015 + 57 GLY 95 LYS 115 -0.30249 + 58 ILE 96 ILE 114 -0.33820 + 59 LEU 97 THR 113 -0.55295 + 60 HIS 98 ILE 112 -0.58352 + 61 VAL 99 LYS 111 -0.44942 + 62 SER 100 GLU 109 -0.36972 + 63 SER 100 GLN 110 -0.49642 + 64 ALA 101 LYS 108 -0.31791 + 65 LYS 102 GLY 107 -0.50138 + 66 ASP 103 ASN 105 -0.69798 + 67 LYS 115 SER 117 -0.88760 + 68 LEU 120 GLU 124 -0.41240 + 69 ASN 121 ASP 123 -0.99378 + 70 ASN 121 GLU 124 -0.51245 + 71 GLU 122 GLU 124 -1.18742 + 72 GLU 122 ILE 125 -0.52267 + 73 ASP 123 ILE 125 -1.24778 + 74 ASP 123 GLN 126 -0.54946 + 75 GLU 124 GLN 126 -1.65543 + 76 GLU 124 LYS 127 -0.68957 + 77 ILE 125 LYS 127 -1.34785 + 78 ILE 125 MET 128 -0.39635 + 79 GLN 126 MET 128 -1.07744 + 80 GLN 126 VAL 129 -0.57743 + 81 LYS 127 VAL 129 -1.44731 + 82 LYS 127 ARG 130 -0.48052 + 83 MET 128 ARG 130 -0.75266 + 84 MET 128 ASP 131 -0.41009 + 85 VAL 129 ASP 131 -1.02941 + 86 VAL 129 ALA 132 -0.30707 + 87 ARG 130 ALA 132 -0.66092 + 88 ARG 130 GLU 133 -0.33794 + 89 ASP 131 GLU 133 -1.44214 + 90 ASP 131 ALA 134 -0.43204 + 91 ALA 132 ALA 134 -0.85292 + 92 ALA 132 ASN 135 -0.46692 + 93 GLU 133 ASN 135 -1.09495 + 94 ASN 135 GLU 137 -1.41673 + 95 ASN 135 ALA 138 -0.55816 + 96 ALA 136 ALA 138 -1.07773 + 97 ALA 136 ASP 139 -0.51774 + 98 GLU 137 ASP 139 -1.48635 + 99 GLU 137 ARG 140 -0.57393 +100 ALA 138 ARG 140 -1.32321 +101 ALA 138 LYS 141 -0.60700 +102 ASP 139 LYS 141 -1.22727 +103 ASP 139 PHE 142 -0.47823 +104 ARG 140 PHE 142 -0.86564 +105 ARG 140 GLU 143 -0.50862 +106 LYS 141 GLU 143 -1.49554 +107 LYS 141 GLU 144 -0.40892 +108 PHE 142 GLU 144 -0.83714 +109 PHE 142 LEU 145 -0.36194 +110 GLU 143 LEU 145 -1.24227 +111 GLU 143 VAL 146 -0.37926 +112 GLU 144 VAL 146 -0.79049 +113 GLU 144 GLN 147 -0.34361 +114 LEU 145 GLN 147 -1.00718 +115 LEU 145 THR 148 -0.40569 +116 VAL 146 THR 148 -0.78999 +117 VAL 146 ARG 149 -0.49285 +118 GLN 147 ARG 149 -1.25386 +119 GLN 147 ASN 150 -0.45405 +120 THR 148 ASN 150 -0.89410 +121 THR 148 GLN 151 -0.34163 +122 ARG 149 GLN 151 -1.32209 +123 ARG 149 GLY 152 -0.44482 +124 ASN 150 GLY 152 -1.03532 +125 ASN 150 ASP 153 -0.36182 +126 GLN 151 ASP 153 -1.18567 +127 GLN 151 HIS 154 -0.57168 +128 GLY 152 HIS 154 -1.74113 +129 GLY 152 LEU 155 -0.76003 +130 ASP 153 LEU 155 -1.31176 +131 ASP 153 LEU 156 -0.57798 +132 HIS 154 LEU 156 -1.09203 +133 HIS 154 HIS 157 -0.57331 +134 LEU 155 HIS 157 -1.03949 +135 LEU 155 SER 158 -0.50980 +136 LEU 156 SER 158 -0.91147 +137 LEU 156 THR 159 -0.48118 +138 HIS 157 THR 159 -0.96369 +139 SER 158 ARG 160 -0.60645 +140 SER 158 LYS 161 -0.39720 +141 THR 159 LYS 161 -1.26517 +142 THR 159 GLN 162 -0.33046 +143 ARG 160 GLN 162 -0.55615 +144 LYS 161 VAL 163 -1.25247 +145 LYS 161 GLU 164 -0.43603 +146 GLN 162 GLU 164 -1.01979 +147 GLN 162 GLU 165 -0.41375 +148 VAL 163 GLU 165 -1.31494 +149 VAL 163 ALA 166 -0.45688 +150 GLU 164 ALA 166 -1.07064 +151 ALA 166 ASP 168 -0.98003 +152 ALA 166 LYS 169 -0.48609 +153 GLY 167 LYS 169 -0.69068 +154 PRO 171 ASP 173 -1.20491 +155 PRO 171 ASP 174 -0.62797 +156 ALA 172 ASP 174 -1.36287 +157 ALA 172 LYS 175 -0.46618 +158 ASP 173 LYS 175 -0.87065 +159 ASP 174 THR 176 -0.78492 +160 ASP 174 ALA 177 -0.32635 +161 LYS 175 ALA 177 -0.90571 +162 LYS 175 ILE 178 -0.42295 +163 THR 176 ILE 178 -1.01611 +164 THR 176 GLU 179 -0.38519 +165 ALA 177 GLU 179 -0.93842 +166 ALA 177 SER 180 -0.49372 +167 ILE 178 SER 180 -1.30072 +168 ILE 178 ALA 181 -0.60180 +169 GLU 179 ALA 181 -1.09039 +170 GLU 179 LEU 182 -0.44339 +171 SER 180 LEU 182 -1.03917 +172 SER 180 THR 183 -0.44700 +173 ALA 181 THR 183 -1.14357 +174 ALA 181 ALA 184 -0.50578 +175 LEU 182 ALA 184 -1.17726 +176 LEU 182 LEU 185 -0.50569 +177 THR 183 LEU 185 -1.15862 +178 THR 183 GLU 186 -0.44554 +179 ALA 184 GLU 186 -1.13826 +180 ALA 184 THR 187 -0.58838 +181 LEU 185 THR 187 -1.41008 +182 LEU 185 ALA 188 -0.59952 +183 GLU 186 ALA 188 -1.15035 +184 GLU 186 LEU 189 -0.36720 +185 THR 187 LEU 189 -1.04210 +186 ALA 188 LYS 190 -0.69091 +187 ASP 193 ALA 195 -1.05127 +188 ASP 193 ALA 196 -0.41674 +189 LYS 194 ALA 196 -1.17475 +190 LYS 194 ILE 197 -0.57286 +191 ALA 195 ILE 197 -1.32754 +192 ALA 195 GLU 198 -0.78794 +193 ALA 196 GLU 198 -1.36452 +194 ALA 196 ALA 199 -0.46312 +195 ILE 197 ALA 199 -0.88102 +196 ILE 197 LYS 200 -0.45698 +197 GLU 198 LYS 200 -1.15092 +198 GLU 198 MET 201 -0.39032 +199 ALA 199 MET 201 -0.86516 +200 ALA 199 GLN 202 -0.40032 +201 LYS 200 GLN 202 -1.61058 +202 LYS 200 GLU 203 -0.54497 +203 MET 201 GLU 203 -1.22307 +204 MET 201 LEU 204 -0.55725 +205 GLN 202 LEU 204 -1.62729 +206 GLN 202 ALA 205 -0.74335 +207 GLU 203 ALA 205 -1.32931 +208 GLU 203 GLN 206 -0.37893 +209 LEU 204 GLN 206 -0.91205 +210 LEU 204 VAL 207 -0.35213 +211 ALA 205 VAL 207 -0.64627 +212 SER 208 LYS 210 -0.94990 +213 SER 208 LEU 211 -0.40887 +214 GLN 209 LEU 211 -0.89773 +215 GLN 209 MET 212 -0.36296 +216 LYS 210 MET 212 -1.13523 +217 LYS 210 GLU 213 -0.47105 +218 LEU 211 GLU 213 -1.31018 +219 LEU 211 ILE 214 -0.69448 +220 MET 212 ILE 214 -1.27761 +221 MET 212 ALA 215 -0.62263 +222 GLU 213 ALA 215 -1.08090 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.55206 + 2 VAL 7 THR 29 -0.58187 + 3 PRO 9 LYS 27 -0.39469 + 4 LEU 10 ALA 26 -0.43632 + 5 LEU 10 GLY 56 -0.30574 + 6 SER 11 ILE 25 -0.75858 + 7 SER 11 GLN 55 -0.90855 + 8 LEU 12 THR 23 -0.49078 + 9 LEU 12 LEU 54 -0.68984 + 10 GLY 13 THR 22 -0.40547 + 11 GLY 13 VAL 53 -0.58738 + 12 ILE 14 MET 21 -0.41658 + 13 GLU 15 VAL 20 -0.83704 + 14 THR 16 GLY 18 -1.23920 + 15 THR 16 LEU 221 -0.31943 + 16 GLY 19 ARG 60 -0.66266 + 17 VAL 20 LYS 59 -0.43096 + 18 ALA 26 ASN 28 -0.50534 + 19 PRO 32 ILE 91 -0.38941 + 20 THR 33 ASP 90 -0.48263 + 21 LYS 34 PHE 89 -0.47780 + 22 HIS 35 THR 88 -0.46717 + 23 SER 36 VAL 87 -0.39909 + 24 PHE 39 ARG 219 -0.79179 + 25 THR 41 LEU 220 -0.32432 + 26 GLU 43 ASN 45 -0.79735 + 27 GLU 43 PRO 79 -0.45274 + 28 SER 47 GLY 74 -0.36682 + 29 ALA 48 LEU 72 -0.44041 + 30 VAL 49 THR 223 -0.78511 + 31 SER 50 PHE 70 -0.76522 + 32 ILE 51 GLN 69 -0.95944 + 33 HIS 52 GLY 68 -0.59996 + 34 VAL 53 SER 66 -0.83279 + 35 LEU 54 LYS 65 -0.54025 + 36 GLN 55 ASN 64 -0.31297 + 37 ARG 60 ALA 62 -0.93269 + 38 ALA 61 ASP 63 -0.85209 + 39 ILE 85 ALA 101 -0.48912 + 40 PHE 89 HIS 98 -0.42439 + 41 ASP 90 LEU 97 -0.66305 + 42 ILE 91 GLY 95 -0.46802 + 43 ASP 92 ASP 94 -0.87015 + 44 GLY 95 LYS 115 -0.30249 + 45 ILE 96 ILE 114 -0.33820 + 46 LEU 97 THR 113 -0.55295 + 47 HIS 98 ILE 112 -0.58352 + 48 VAL 99 LYS 111 -0.44942 + 49 SER 100 GLN 110 -0.49642 + 50 ALA 101 LYS 108 -0.31791 + 51 LYS 102 GLY 107 -0.50138 + 52 ASP 103 ASN 105 -0.69798 + 53 LYS 115 SER 117 -0.88760 + 54 LEU 120 GLU 124 -0.41240 + 55 ASN 121 ASP 123 -0.99378 + 56 ASN 121 GLU 124 -0.51245 + 57 GLU 122 GLU 124 -1.18742 + 58 GLU 122 ILE 125 -0.52267 + 59 ASP 123 ILE 125 -1.24778 + 60 ASP 123 GLN 126 -0.54946 + 61 GLU 124 GLN 126 -1.65543 + 62 GLU 124 LYS 127 -0.68957 + 63 ILE 125 LYS 127 -1.34785 + 64 ILE 125 MET 128 -0.39635 + 65 GLN 126 MET 128 -1.07744 + 66 GLN 126 VAL 129 -0.57743 + 67 LYS 127 VAL 129 -1.44731 + 68 LYS 127 ARG 130 -0.48052 + 69 MET 128 ARG 130 -0.75266 + 70 MET 128 ASP 131 -0.41009 + 71 VAL 129 ASP 131 -1.02941 + 72 VAL 129 ALA 132 -0.30707 + 73 ARG 130 ALA 132 -0.66092 + 74 ARG 130 GLU 133 -0.33794 + 75 ASP 131 GLU 133 -1.44214 + 76 ASP 131 ALA 134 -0.43204 + 77 ALA 132 ALA 134 -0.85292 + 78 ALA 132 ASN 135 -0.46692 + 79 GLU 133 ASN 135 -1.09495 + 80 ASN 135 GLU 137 -1.41673 + 81 ASN 135 ALA 138 -0.55816 + 82 ALA 136 ALA 138 -1.07773 + 83 ALA 136 ASP 139 -0.51774 + 84 GLU 137 ASP 139 -1.48635 + 85 GLU 137 ARG 140 -0.57393 + 86 ALA 138 ARG 140 -1.32321 + 87 ALA 138 LYS 141 -0.60700 + 88 ASP 139 LYS 141 -1.22727 + 89 ASP 139 PHE 142 -0.47823 + 90 ARG 140 PHE 142 -0.86564 + 91 ARG 140 GLU 143 -0.50862 + 92 LYS 141 GLU 143 -1.49554 + 93 LYS 141 GLU 144 -0.40892 + 94 PHE 142 GLU 144 -0.83714 + 95 PHE 142 LEU 145 -0.36194 + 96 GLU 143 LEU 145 -1.24227 + 97 GLU 143 VAL 146 -0.37926 + 98 GLU 144 VAL 146 -0.79049 + 99 GLU 144 GLN 147 -0.34361 +100 LEU 145 GLN 147 -1.00718 +101 LEU 145 THR 148 -0.40569 +102 VAL 146 THR 148 -0.78999 +103 VAL 146 ARG 149 -0.49285 +104 GLN 147 ARG 149 -1.25386 +105 GLN 147 ASN 150 -0.45405 +106 THR 148 ASN 150 -0.89410 +107 THR 148 GLN 151 -0.34163 +108 ARG 149 GLN 151 -1.32209 +109 ARG 149 GLY 152 -0.44482 +110 ASN 150 GLY 152 -1.03532 +111 ASN 150 ASP 153 -0.36182 +112 GLN 151 ASP 153 -1.18567 +113 GLN 151 HIS 154 -0.57168 +114 GLY 152 HIS 154 -1.74113 +115 GLY 152 LEU 155 -0.76003 +116 ASP 153 LEU 155 -1.31176 +117 ASP 153 LEU 156 -0.57798 +118 HIS 154 LEU 156 -1.09203 +119 HIS 154 HIS 157 -0.57331 +120 LEU 155 HIS 157 -1.03949 +121 LEU 155 SER 158 -0.50980 +122 LEU 156 SER 158 -0.91147 +123 LEU 156 THR 159 -0.48118 +124 HIS 157 THR 159 -0.96369 +125 SER 158 ARG 160 -0.60645 +126 SER 158 LYS 161 -0.39720 +127 THR 159 LYS 161 -1.26517 +128 THR 159 GLN 162 -0.33046 +129 ARG 160 GLN 162 -0.55615 +130 LYS 161 VAL 163 -1.25247 +131 LYS 161 GLU 164 -0.43603 +132 GLN 162 GLU 164 -1.01979 +133 GLN 162 GLU 165 -0.41375 +134 VAL 163 GLU 165 -1.31494 +135 VAL 163 ALA 166 -0.45688 +136 GLU 164 ALA 166 -1.07064 +137 ALA 166 ASP 168 -0.98003 +138 ALA 166 LYS 169 -0.48609 +139 GLY 167 LYS 169 -0.69068 +140 PRO 171 ASP 173 -1.20491 +141 PRO 171 ASP 174 -0.62797 +142 ALA 172 ASP 174 -1.36287 +143 ALA 172 LYS 175 -0.46618 +144 ASP 173 LYS 175 -0.87065 +145 ASP 174 THR 176 -0.78492 +146 ASP 174 ALA 177 -0.32635 +147 LYS 175 ALA 177 -0.90571 +148 LYS 175 ILE 178 -0.42295 +149 THR 176 ILE 178 -1.01611 +150 THR 176 GLU 179 -0.38519 +151 ALA 177 GLU 179 -0.93842 +152 ALA 177 SER 180 -0.49372 +153 ILE 178 SER 180 -1.30072 +154 ILE 178 ALA 181 -0.60180 +155 GLU 179 ALA 181 -1.09039 +156 GLU 179 LEU 182 -0.44339 +157 SER 180 LEU 182 -1.03917 +158 SER 180 THR 183 -0.44700 +159 ALA 181 THR 183 -1.14357 +160 ALA 181 ALA 184 -0.50578 +161 LEU 182 ALA 184 -1.17726 +162 LEU 182 LEU 185 -0.50569 +163 THR 183 LEU 185 -1.15862 +164 THR 183 GLU 186 -0.44554 +165 ALA 184 GLU 186 -1.13826 +166 ALA 184 THR 187 -0.58838 +167 LEU 185 THR 187 -1.41008 +168 LEU 185 ALA 188 -0.59952 +169 GLU 186 ALA 188 -1.15035 +170 GLU 186 LEU 189 -0.36720 +171 THR 187 LEU 189 -1.04210 +172 ALA 188 LYS 190 -0.69091 +173 ASP 193 ALA 195 -1.05127 +174 ASP 193 ALA 196 -0.41674 +175 LYS 194 ALA 196 -1.17475 +176 LYS 194 ILE 197 -0.57286 +177 ALA 195 ILE 197 -1.32754 +178 ALA 195 GLU 198 -0.78794 +179 ALA 196 GLU 198 -1.36452 +180 ALA 196 ALA 199 -0.46312 +181 ILE 197 ALA 199 -0.88102 +182 ILE 197 LYS 200 -0.45698 +183 GLU 198 LYS 200 -1.15092 +184 GLU 198 MET 201 -0.39032 +185 ALA 199 MET 201 -0.86516 +186 ALA 199 GLN 202 -0.40032 +187 LYS 200 GLN 202 -1.61058 +188 LYS 200 GLU 203 -0.54497 +189 MET 201 GLU 203 -1.22307 +190 MET 201 LEU 204 -0.55725 +191 GLN 202 LEU 204 -1.62729 +192 GLN 202 ALA 205 -0.74335 +193 GLU 203 ALA 205 -1.32931 +194 GLU 203 GLN 206 -0.37893 +195 LEU 204 GLN 206 -0.91205 +196 LEU 204 VAL 207 -0.35213 +197 ALA 205 VAL 207 -0.64627 +198 SER 208 LYS 210 -0.94990 +199 SER 208 LEU 211 -0.40887 +200 GLN 209 LEU 211 -0.89773 +201 GLN 209 MET 212 -0.36296 +202 LYS 210 MET 212 -1.13523 +203 LYS 210 GLU 213 -0.47105 +204 LEU 211 GLU 213 -1.31018 +205 LEU 211 ILE 214 -0.69448 +206 MET 212 ILE 214 -1.27761 +207 MET 212 ALA 215 -0.62263 +208 GLU 213 ALA 215 -1.08090 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.353519063825975 1 + roznica 0.353545117303828 1 + roznica 0.353579823071480 1 + roznica 0.353623253014947 1 + roznica 0.353675493845378 1 + roznica 0.353736645271160 1 + roznica 0.353806818225776 1 + roznica 0.353886133107360 1 + roznica 0.353974717950535 1 + roznica 0.354072706509334 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 SER 50 ASN 71 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 LYS 115 SER 117 +188 ALA 116 SER 118 +189 LEU 120 GLU 122 +190 LEU 120 ASP 123 +191 LEU 120 GLU 124 +192 ASN 121 ASP 123 +193 ASN 121 GLU 124 +194 ASN 121 ILE 125 +195 GLU 122 GLU 124 +196 GLU 122 ILE 125 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ALA 196 LYS 200 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.680432696216 + VDW energy between peptide-group centers: -394.900677640754 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.55005 + 2 VAL 7 ASN 28 -0.57672 + 3 VAL 7 THR 29 -0.58611 + 4 PRO 9 LYS 27 -0.39203 + 5 LEU 10 ALA 26 -0.43285 + 6 LEU 10 GLN 55 -0.50059 + 7 LEU 10 GLY 56 -0.30590 + 8 SER 11 ILE 25 -0.75690 + 9 SER 11 GLN 55 -0.90220 + 10 LEU 12 THR 23 -0.49165 + 11 LEU 12 LEU 24 -0.39909 + 12 LEU 12 LEU 54 -0.68919 + 13 GLY 13 MET 21 -0.31182 + 14 GLY 13 THR 22 -0.40441 + 15 GLY 13 VAL 53 -0.58460 + 16 ILE 14 MET 21 -0.41608 + 17 GLU 15 GLY 19 -0.46605 + 18 GLU 15 VAL 20 -0.83857 + 19 THR 16 GLY 18 -1.25085 + 20 THR 16 LEU 221 -0.31662 + 21 GLY 19 ARG 60 -0.66170 + 22 VAL 20 LYS 59 -0.43248 + 23 VAL 20 ARG 60 -0.59150 + 24 ALA 26 ASN 28 -0.50475 + 25 PRO 32 ILE 91 -0.38758 + 26 THR 33 ASP 90 -0.48150 + 27 LYS 34 THR 88 -0.33064 + 28 LYS 34 PHE 89 -0.47472 + 29 HIS 35 THR 88 -0.46557 + 30 SER 36 VAL 87 -0.39891 + 31 PHE 39 ARG 219 -0.78887 + 32 SER 40 LEU 220 -0.32221 + 33 THR 41 LEU 220 -0.32294 + 34 GLU 43 ASN 45 -0.79476 + 35 GLU 43 PRO 79 -0.45918 + 36 SER 47 ASP 73 -0.35111 + 37 SER 47 GLY 74 -0.36666 + 38 ALA 48 LEU 72 -0.44363 + 39 VAL 49 THR 223 -0.79135 + 40 SER 50 PHE 70 -0.76764 + 41 ILE 51 GLN 69 -0.97042 + 42 HIS 52 GLY 68 -0.60700 + 43 VAL 53 SER 66 -0.84112 + 44 LEU 54 ASN 64 -0.32319 + 45 LEU 54 LYS 65 -0.54123 + 46 GLN 55 ASN 64 -0.31218 + 47 ARG 60 ALA 62 -0.92905 + 48 ALA 61 ASP 63 -0.86239 + 49 ILE 85 ALA 101 -0.48690 + 50 ILE 85 LYS 102 -0.30255 + 51 GLU 86 ALA 101 -0.31761 + 52 PHE 89 HIS 98 -0.42298 + 53 ASP 90 LEU 97 -0.65681 + 54 ILE 91 GLY 95 -0.46440 + 55 ILE 91 ILE 96 -0.43428 + 56 ASP 92 ASP 94 -0.86725 + 57 GLY 95 LYS 115 -0.30229 + 58 ILE 96 ILE 114 -0.33861 + 59 LEU 97 THR 113 -0.55901 + 60 HIS 98 ILE 112 -0.58504 + 61 VAL 99 LYS 111 -0.45133 + 62 SER 100 GLU 109 -0.37179 + 63 SER 100 GLN 110 -0.50272 + 64 ALA 101 LYS 108 -0.31713 + 65 LYS 102 GLY 107 -0.50026 + 66 ASP 103 ASN 105 -0.69737 + 67 LYS 115 SER 117 -0.89324 + 68 LEU 120 GLU 124 -0.41319 + 69 ASN 121 ASP 123 -1.00380 + 70 ASN 121 GLU 124 -0.51817 + 71 GLU 122 GLU 124 -1.20290 + 72 GLU 122 ILE 125 -0.52548 + 73 ASP 123 ILE 125 -1.24331 + 74 ASP 123 GLN 126 -0.54939 + 75 GLU 124 GLN 126 -1.66397 + 76 GLU 124 LYS 127 -0.69111 + 77 ILE 125 LYS 127 -1.35018 + 78 ILE 125 MET 128 -0.39466 + 79 GLN 126 MET 128 -1.07090 + 80 GLN 126 VAL 129 -0.57844 + 81 LYS 127 VAL 129 -1.46050 + 82 LYS 127 ARG 130 -0.48189 + 83 MET 128 ARG 130 -0.75226 + 84 MET 128 ASP 131 -0.40808 + 85 VAL 129 ASP 131 -1.02655 + 86 VAL 129 ALA 132 -0.30365 + 87 ARG 130 ALA 132 -0.65364 + 88 ARG 130 GLU 133 -0.33539 + 89 ASP 131 GLU 133 -1.44247 + 90 ASP 131 ALA 134 -0.43640 + 91 ALA 132 ALA 134 -0.86861 + 92 ALA 132 ASN 135 -0.47335 + 93 GLU 133 ASN 135 -1.09773 + 94 ASN 135 GLU 137 -1.42900 + 95 ASN 135 ALA 138 -0.55640 + 96 ALA 136 ALA 138 -1.06316 + 97 ALA 136 ASP 139 -0.51225 + 98 GLU 137 ASP 139 -1.49439 + 99 GLU 137 ARG 140 -0.57060 +100 ALA 138 ARG 140 -1.31429 +101 ALA 138 LYS 141 -0.60447 +102 ASP 139 LYS 141 -1.22885 +103 ASP 139 PHE 142 -0.47636 +104 ARG 140 PHE 142 -0.85986 +105 ARG 140 GLU 143 -0.51062 +106 LYS 141 GLU 143 -1.51880 +107 LYS 141 GLU 144 -0.41002 +108 PHE 142 GLU 144 -0.83042 +109 PHE 142 LEU 145 -0.36346 +110 GLU 143 LEU 145 -1.25606 +111 GLU 143 VAL 146 -0.37930 +112 GLU 144 VAL 146 -0.78717 +113 GLU 144 GLN 147 -0.34557 +114 LEU 145 GLN 147 -1.00908 +115 LEU 145 THR 148 -0.40093 +116 VAL 146 THR 148 -0.78330 +117 VAL 146 ARG 149 -0.48912 +118 GLN 147 ARG 149 -1.24867 +119 GLN 147 ASN 150 -0.45490 +120 THR 148 ASN 150 -0.90829 +121 THR 148 GLN 151 -0.34113 +122 ARG 149 GLN 151 -1.33467 +123 ARG 149 GLY 152 -0.44541 +124 ASN 150 GLY 152 -1.02555 +125 ASN 150 ASP 153 -0.35890 +126 GLN 151 ASP 153 -1.18772 +127 GLN 151 HIS 154 -0.57387 +128 GLY 152 HIS 154 -1.74005 +129 GLY 152 LEU 155 -0.76898 +130 ASP 153 LEU 155 -1.32178 +131 ASP 153 LEU 156 -0.58392 +132 HIS 154 LEU 156 -1.09255 +133 HIS 154 HIS 157 -0.57329 +134 LEU 155 HIS 157 -1.03238 +135 LEU 155 SER 158 -0.50181 +136 LEU 156 SER 158 -0.89940 +137 LEU 156 THR 159 -0.47599 +138 HIS 157 THR 159 -0.95507 +139 SER 158 ARG 160 -0.60793 +140 SER 158 LYS 161 -0.40184 +141 THR 159 LYS 161 -1.28643 +142 THR 159 GLN 162 -0.33465 +143 ARG 160 GLN 162 -0.55490 +144 LYS 161 VAL 163 -1.25310 +145 LYS 161 GLU 164 -0.43463 +146 GLN 162 GLU 164 -1.01507 +147 GLN 162 GLU 165 -0.41213 +148 VAL 163 GLU 165 -1.30817 +149 VAL 163 ALA 166 -0.45128 +150 GLU 164 ALA 166 -1.07320 +151 ALA 166 ASP 168 -0.99117 +152 ALA 166 LYS 169 -0.48877 +153 GLY 167 LYS 169 -0.68983 +154 PRO 171 ASP 173 -1.20483 +155 PRO 171 ASP 174 -0.62852 +156 ALA 172 ASP 174 -1.36954 +157 ALA 172 LYS 175 -0.46804 +158 ASP 173 LYS 175 -0.86922 +159 ASP 174 THR 176 -0.78848 +160 ASP 174 ALA 177 -0.32787 +161 LYS 175 ALA 177 -0.90367 +162 LYS 175 ILE 178 -0.42460 +163 THR 176 ILE 178 -1.02113 +164 THR 176 GLU 179 -0.38240 +165 ALA 177 GLU 179 -0.92474 +166 ALA 177 SER 180 -0.48965 +167 ILE 178 SER 180 -1.30402 +168 ILE 178 ALA 181 -0.59809 +169 GLU 179 ALA 181 -1.08275 +170 GLU 179 LEU 182 -0.44618 +171 SER 180 LEU 182 -1.05019 +172 SER 180 THR 183 -0.44628 +173 ALA 181 THR 183 -1.13146 +174 ALA 181 ALA 184 -0.50194 +175 LEU 182 ALA 184 -1.16526 +176 LEU 182 LEU 185 -0.50283 +177 THR 183 LEU 185 -1.16083 +178 THR 183 GLU 186 -0.44411 +179 ALA 184 GLU 186 -1.13288 +180 ALA 184 THR 187 -0.58915 +181 LEU 185 THR 187 -1.40546 +182 LEU 185 ALA 188 -0.59492 +183 GLU 186 ALA 188 -1.14635 +184 GLU 186 LEU 189 -0.36790 +185 THR 187 LEU 189 -1.04207 +186 ALA 188 LYS 190 -0.69630 +187 ASP 193 ALA 195 -1.04031 +188 ASP 193 ALA 196 -0.41442 +189 LYS 194 ALA 196 -1.17646 +190 LYS 194 ILE 197 -0.57582 +191 ALA 195 ILE 197 -1.33517 +192 ALA 195 GLU 198 -0.78829 +193 ALA 196 GLU 198 -1.36034 +194 ALA 196 ALA 199 -0.46519 +195 ILE 197 ALA 199 -0.88392 +196 ILE 197 LYS 200 -0.46241 +197 GLU 198 LYS 200 -1.16775 +198 GLU 198 MET 201 -0.39493 +199 ALA 199 MET 201 -0.87325 +200 ALA 199 GLN 202 -0.39770 +201 LYS 200 GLN 202 -1.57010 +202 LYS 200 GLU 203 -0.53833 +203 MET 201 GLU 203 -1.22469 +204 MET 201 LEU 204 -0.55851 +205 GLN 202 LEU 204 -1.64749 +206 GLN 202 ALA 205 -0.75318 +207 GLU 203 ALA 205 -1.33532 +208 GLU 203 GLN 206 -0.37964 +209 LEU 204 GLN 206 -0.91117 +210 LEU 204 VAL 207 -0.35136 +211 ALA 205 VAL 207 -0.64644 +212 SER 208 LYS 210 -0.94457 +213 SER 208 LEU 211 -0.40614 +214 GLN 209 LEU 211 -0.89940 +215 GLN 209 MET 212 -0.36404 +216 LYS 210 MET 212 -1.13661 +217 LYS 210 GLU 213 -0.47605 +218 LEU 211 GLU 213 -1.32444 +219 LEU 211 ILE 214 -0.69715 +220 MET 212 ILE 214 -1.28065 +221 MET 212 ALA 215 -0.62309 +222 GLU 213 ALA 215 -1.07576 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.55005 + 2 VAL 7 THR 29 -0.58611 + 3 PRO 9 LYS 27 -0.39203 + 4 LEU 10 ALA 26 -0.43285 + 5 LEU 10 GLY 56 -0.30590 + 6 SER 11 ILE 25 -0.75690 + 7 SER 11 GLN 55 -0.90220 + 8 LEU 12 THR 23 -0.49165 + 9 LEU 12 LEU 54 -0.68919 + 10 GLY 13 THR 22 -0.40441 + 11 GLY 13 VAL 53 -0.58460 + 12 ILE 14 MET 21 -0.41608 + 13 GLU 15 VAL 20 -0.83857 + 14 THR 16 GLY 18 -1.25085 + 15 THR 16 LEU 221 -0.31662 + 16 GLY 19 ARG 60 -0.66170 + 17 VAL 20 LYS 59 -0.43248 + 18 ALA 26 ASN 28 -0.50475 + 19 PRO 32 ILE 91 -0.38758 + 20 THR 33 ASP 90 -0.48150 + 21 LYS 34 PHE 89 -0.47472 + 22 HIS 35 THR 88 -0.46557 + 23 SER 36 VAL 87 -0.39891 + 24 PHE 39 ARG 219 -0.78887 + 25 THR 41 LEU 220 -0.32294 + 26 GLU 43 ASN 45 -0.79476 + 27 GLU 43 PRO 79 -0.45918 + 28 SER 47 GLY 74 -0.36666 + 29 ALA 48 LEU 72 -0.44363 + 30 VAL 49 THR 223 -0.79135 + 31 SER 50 PHE 70 -0.76764 + 32 ILE 51 GLN 69 -0.97042 + 33 HIS 52 GLY 68 -0.60700 + 34 VAL 53 SER 66 -0.84112 + 35 LEU 54 LYS 65 -0.54123 + 36 GLN 55 ASN 64 -0.31218 + 37 ARG 60 ALA 62 -0.92905 + 38 ALA 61 ASP 63 -0.86239 + 39 ILE 85 ALA 101 -0.48690 + 40 PHE 89 HIS 98 -0.42298 + 41 ASP 90 LEU 97 -0.65681 + 42 ILE 91 GLY 95 -0.46440 + 43 ASP 92 ASP 94 -0.86725 + 44 GLY 95 LYS 115 -0.30229 + 45 ILE 96 ILE 114 -0.33861 + 46 LEU 97 THR 113 -0.55901 + 47 HIS 98 ILE 112 -0.58504 + 48 VAL 99 LYS 111 -0.45133 + 49 SER 100 GLN 110 -0.50272 + 50 ALA 101 LYS 108 -0.31713 + 51 LYS 102 GLY 107 -0.50026 + 52 ASP 103 ASN 105 -0.69737 + 53 LYS 115 SER 117 -0.89324 + 54 LEU 120 GLU 124 -0.41319 + 55 ASN 121 ASP 123 -1.00380 + 56 ASN 121 GLU 124 -0.51817 + 57 GLU 122 GLU 124 -1.20290 + 58 GLU 122 ILE 125 -0.52548 + 59 ASP 123 ILE 125 -1.24331 + 60 ASP 123 GLN 126 -0.54939 + 61 GLU 124 GLN 126 -1.66397 + 62 GLU 124 LYS 127 -0.69111 + 63 ILE 125 LYS 127 -1.35018 + 64 ILE 125 MET 128 -0.39466 + 65 GLN 126 MET 128 -1.07090 + 66 GLN 126 VAL 129 -0.57844 + 67 LYS 127 VAL 129 -1.46050 + 68 LYS 127 ARG 130 -0.48189 + 69 MET 128 ARG 130 -0.75226 + 70 MET 128 ASP 131 -0.40808 + 71 VAL 129 ASP 131 -1.02655 + 72 VAL 129 ALA 132 -0.30365 + 73 ARG 130 ALA 132 -0.65364 + 74 ARG 130 GLU 133 -0.33539 + 75 ASP 131 GLU 133 -1.44247 + 76 ASP 131 ALA 134 -0.43640 + 77 ALA 132 ALA 134 -0.86861 + 78 ALA 132 ASN 135 -0.47335 + 79 GLU 133 ASN 135 -1.09773 + 80 ASN 135 GLU 137 -1.42900 + 81 ASN 135 ALA 138 -0.55640 + 82 ALA 136 ALA 138 -1.06316 + 83 ALA 136 ASP 139 -0.51225 + 84 GLU 137 ASP 139 -1.49439 + 85 GLU 137 ARG 140 -0.57060 + 86 ALA 138 ARG 140 -1.31429 + 87 ALA 138 LYS 141 -0.60447 + 88 ASP 139 LYS 141 -1.22885 + 89 ASP 139 PHE 142 -0.47636 + 90 ARG 140 PHE 142 -0.85986 + 91 ARG 140 GLU 143 -0.51062 + 92 LYS 141 GLU 143 -1.51880 + 93 LYS 141 GLU 144 -0.41002 + 94 PHE 142 GLU 144 -0.83042 + 95 PHE 142 LEU 145 -0.36346 + 96 GLU 143 LEU 145 -1.25606 + 97 GLU 143 VAL 146 -0.37930 + 98 GLU 144 VAL 146 -0.78717 + 99 GLU 144 GLN 147 -0.34557 +100 LEU 145 GLN 147 -1.00908 +101 LEU 145 THR 148 -0.40093 +102 VAL 146 THR 148 -0.78330 +103 VAL 146 ARG 149 -0.48912 +104 GLN 147 ARG 149 -1.24867 +105 GLN 147 ASN 150 -0.45490 +106 THR 148 ASN 150 -0.90829 +107 THR 148 GLN 151 -0.34113 +108 ARG 149 GLN 151 -1.33467 +109 ARG 149 GLY 152 -0.44541 +110 ASN 150 GLY 152 -1.02555 +111 ASN 150 ASP 153 -0.35890 +112 GLN 151 ASP 153 -1.18772 +113 GLN 151 HIS 154 -0.57387 +114 GLY 152 HIS 154 -1.74005 +115 GLY 152 LEU 155 -0.76898 +116 ASP 153 LEU 155 -1.32178 +117 ASP 153 LEU 156 -0.58392 +118 HIS 154 LEU 156 -1.09255 +119 HIS 154 HIS 157 -0.57329 +120 LEU 155 HIS 157 -1.03238 +121 LEU 155 SER 158 -0.50181 +122 LEU 156 SER 158 -0.89940 +123 LEU 156 THR 159 -0.47599 +124 HIS 157 THR 159 -0.95507 +125 SER 158 ARG 160 -0.60793 +126 SER 158 LYS 161 -0.40184 +127 THR 159 LYS 161 -1.28643 +128 THR 159 GLN 162 -0.33465 +129 ARG 160 GLN 162 -0.55490 +130 LYS 161 VAL 163 -1.25310 +131 LYS 161 GLU 164 -0.43463 +132 GLN 162 GLU 164 -1.01507 +133 GLN 162 GLU 165 -0.41213 +134 VAL 163 GLU 165 -1.30817 +135 VAL 163 ALA 166 -0.45128 +136 GLU 164 ALA 166 -1.07320 +137 ALA 166 ASP 168 -0.99117 +138 ALA 166 LYS 169 -0.48877 +139 GLY 167 LYS 169 -0.68983 +140 PRO 171 ASP 173 -1.20483 +141 PRO 171 ASP 174 -0.62852 +142 ALA 172 ASP 174 -1.36954 +143 ALA 172 LYS 175 -0.46804 +144 ASP 173 LYS 175 -0.86922 +145 ASP 174 THR 176 -0.78848 +146 ASP 174 ALA 177 -0.32787 +147 LYS 175 ALA 177 -0.90367 +148 LYS 175 ILE 178 -0.42460 +149 THR 176 ILE 178 -1.02113 +150 THR 176 GLU 179 -0.38240 +151 ALA 177 GLU 179 -0.92474 +152 ALA 177 SER 180 -0.48965 +153 ILE 178 SER 180 -1.30402 +154 ILE 178 ALA 181 -0.59809 +155 GLU 179 ALA 181 -1.08275 +156 GLU 179 LEU 182 -0.44618 +157 SER 180 LEU 182 -1.05019 +158 SER 180 THR 183 -0.44628 +159 ALA 181 THR 183 -1.13146 +160 ALA 181 ALA 184 -0.50194 +161 LEU 182 ALA 184 -1.16526 +162 LEU 182 LEU 185 -0.50283 +163 THR 183 LEU 185 -1.16083 +164 THR 183 GLU 186 -0.44411 +165 ALA 184 GLU 186 -1.13288 +166 ALA 184 THR 187 -0.58915 +167 LEU 185 THR 187 -1.40546 +168 LEU 185 ALA 188 -0.59492 +169 GLU 186 ALA 188 -1.14635 +170 GLU 186 LEU 189 -0.36790 +171 THR 187 LEU 189 -1.04207 +172 ALA 188 LYS 190 -0.69630 +173 ASP 193 ALA 195 -1.04031 +174 ASP 193 ALA 196 -0.41442 +175 LYS 194 ALA 196 -1.17646 +176 LYS 194 ILE 197 -0.57582 +177 ALA 195 ILE 197 -1.33517 +178 ALA 195 GLU 198 -0.78829 +179 ALA 196 GLU 198 -1.36034 +180 ALA 196 ALA 199 -0.46519 +181 ILE 197 ALA 199 -0.88392 +182 ILE 197 LYS 200 -0.46241 +183 GLU 198 LYS 200 -1.16775 +184 GLU 198 MET 201 -0.39493 +185 ALA 199 MET 201 -0.87325 +186 ALA 199 GLN 202 -0.39770 +187 LYS 200 GLN 202 -1.57010 +188 LYS 200 GLU 203 -0.53833 +189 MET 201 GLU 203 -1.22469 +190 MET 201 LEU 204 -0.55851 +191 GLN 202 LEU 204 -1.64749 +192 GLN 202 ALA 205 -0.75318 +193 GLU 203 ALA 205 -1.33532 +194 GLU 203 GLN 206 -0.37964 +195 LEU 204 GLN 206 -0.91117 +196 LEU 204 VAL 207 -0.35136 +197 ALA 205 VAL 207 -0.64644 +198 SER 208 LYS 210 -0.94457 +199 SER 208 LEU 211 -0.40614 +200 GLN 209 LEU 211 -0.89940 +201 GLN 209 MET 212 -0.36404 +202 LYS 210 MET 212 -1.13661 +203 LYS 210 GLU 213 -0.47605 +204 LEU 211 GLU 213 -1.32444 +205 LEU 211 ILE 214 -0.69715 +206 MET 212 ILE 214 -1.28065 +207 MET 212 ALA 215 -0.62309 +208 GLU 213 ALA 215 -1.07576 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.354180238929270 1 + roznica 0.354297451375446 1 + roznica 0.354424481944013 1 + roznica 0.354561465551659 1 + roznica 0.354708531526079 1 + roznica 0.354865801166716 1 + roznica 0.355033385377819 1 + roznica 0.355211382367335 1 + roznica 0.355399875472174 1 + roznica 0.355598931141951 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 SER 50 ASN 71 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 LYS 115 SER 117 +188 ALA 116 SER 118 +189 LEU 120 GLU 122 +190 LEU 120 ASP 123 +191 LEU 120 GLU 124 +192 ASN 121 ASP 123 +193 ASN 121 GLU 124 +194 ASN 121 ILE 125 +195 GLU 122 GLU 124 +196 GLU 122 ILE 125 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -210.920698784200 + VDW energy between peptide-group centers: -394.350192531948 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.54875 + 2 VAL 7 ASN 28 -0.57621 + 3 VAL 7 THR 29 -0.59030 + 4 PRO 9 LYS 27 -0.38855 + 5 LEU 10 ALA 26 -0.43009 + 6 LEU 10 GLN 55 -0.50402 + 7 LEU 10 GLY 56 -0.30503 + 8 SER 11 ILE 25 -0.75364 + 9 SER 11 GLN 55 -0.89523 + 10 LEU 12 THR 23 -0.49253 + 11 LEU 12 LEU 24 -0.39942 + 12 LEU 12 LEU 54 -0.68927 + 13 GLY 13 MET 21 -0.31389 + 14 GLY 13 THR 22 -0.40506 + 15 GLY 13 VAL 53 -0.58006 + 16 ILE 14 MET 21 -0.41701 + 17 GLU 15 GLY 19 -0.46598 + 18 GLU 15 VAL 20 -0.83701 + 19 THR 16 GLY 18 -1.26434 + 20 THR 16 LEU 221 -0.31313 + 21 GLY 19 ARG 60 -0.66339 + 22 VAL 20 LYS 59 -0.43570 + 23 VAL 20 ARG 60 -0.59605 + 24 ALA 26 ASN 28 -0.50683 + 25 PRO 32 ILE 91 -0.38514 + 26 THR 33 ASP 90 -0.48124 + 27 LYS 34 THR 88 -0.32892 + 28 LYS 34 PHE 89 -0.47100 + 29 HIS 35 THR 88 -0.46317 + 30 SER 36 VAL 87 -0.39810 + 31 PHE 39 ARG 219 -0.78706 + 32 SER 40 LEU 220 -0.32321 + 33 THR 41 LEU 220 -0.32298 + 34 GLU 43 ASN 45 -0.78573 + 35 GLU 43 PRO 79 -0.47497 + 36 ASP 44 ALA 78 -0.30051 + 37 SER 47 ASP 73 -0.34753 + 38 SER 47 GLY 74 -0.36664 + 39 ALA 48 LEU 72 -0.44616 + 40 VAL 49 THR 223 -0.79902 + 41 SER 50 PHE 70 -0.76864 + 42 ILE 51 GLN 69 -0.97943 + 43 HIS 52 GLY 68 -0.61399 + 44 VAL 53 SER 66 -0.84871 + 45 LEU 54 ASN 64 -0.32133 + 46 LEU 54 LYS 65 -0.54265 + 47 GLN 55 ASN 64 -0.31177 + 48 ARG 60 ALA 62 -0.92678 + 49 ALA 61 ASP 63 -0.87000 + 50 ILE 85 ALA 101 -0.48162 + 51 ILE 85 LYS 102 -0.30214 + 52 GLU 86 ALA 101 -0.32074 + 53 PHE 89 HIS 98 -0.42270 + 54 ASP 90 LEU 97 -0.64972 + 55 ILE 91 GLY 95 -0.46113 + 56 ILE 91 ILE 96 -0.43622 + 57 ASP 92 ASP 94 -0.86435 + 58 GLY 95 LYS 115 -0.30136 + 59 ILE 96 ILE 114 -0.33908 + 60 LEU 97 THR 113 -0.56477 + 61 HIS 98 ILE 112 -0.58767 + 62 VAL 99 LYS 111 -0.45317 + 63 SER 100 GLU 109 -0.37342 + 64 SER 100 GLN 110 -0.51072 + 65 ALA 101 LYS 108 -0.31592 + 66 LYS 102 GLY 107 -0.49723 + 67 ASP 103 ASN 105 -0.69665 + 68 LYS 115 SER 117 -0.89546 + 69 LEU 120 GLU 124 -0.41585 + 70 ASN 121 ASP 123 -1.01977 + 71 ASN 121 GLU 124 -0.53194 + 72 GLU 122 GLU 124 -1.24281 + 73 GLU 122 ILE 125 -0.53116 + 74 ASP 123 ILE 125 -1.22861 + 75 ASP 123 GLN 126 -0.54508 + 76 GLU 124 GLN 126 -1.66200 + 77 GLU 124 LYS 127 -0.69196 + 78 ILE 125 LYS 127 -1.37209 + 79 ILE 125 MET 128 -0.39494 + 80 GLN 126 MET 128 -1.07721 + 81 GLN 126 VAL 129 -0.58380 + 82 LYS 127 VAL 129 -1.47993 + 83 LYS 127 ARG 130 -0.48251 + 84 MET 128 ARG 130 -0.74986 + 85 MET 128 ASP 131 -0.40458 + 86 VAL 129 ASP 131 -1.02733 + 87 ARG 130 ALA 132 -0.63924 + 88 ARG 130 GLU 133 -0.32965 + 89 ASP 131 GLU 133 -1.44616 + 90 ASP 131 ALA 134 -0.44131 + 91 ALA 132 ALA 134 -0.88503 + 92 ALA 132 ASN 135 -0.48546 + 93 GLU 133 ASN 135 -1.12131 + 94 ASN 135 GLU 137 -1.43360 + 95 ASN 135 ALA 138 -0.55288 + 96 ALA 136 ALA 138 -1.05330 + 97 ALA 136 ASP 139 -0.50980 + 98 GLU 137 ASP 139 -1.52084 + 99 GLU 137 ARG 140 -0.57193 +100 ALA 138 ARG 140 -1.30050 +101 ALA 138 LYS 141 -0.60324 +102 ASP 139 LYS 141 -1.23117 +103 ASP 139 PHE 142 -0.46973 +104 ARG 140 PHE 142 -0.84486 +105 ARG 140 GLU 143 -0.51019 +106 LYS 141 GLU 143 -1.54013 +107 LYS 141 GLU 144 -0.41109 +108 PHE 142 GLU 144 -0.82651 +109 PHE 142 LEU 145 -0.36604 +110 GLU 143 LEU 145 -1.28154 +111 GLU 143 VAL 146 -0.38127 +112 GLU 144 VAL 146 -0.78079 +113 GLU 144 GLN 147 -0.34780 +114 LEU 145 GLN 147 -1.01531 +115 LEU 145 THR 148 -0.39500 +116 VAL 146 THR 148 -0.77107 +117 VAL 146 ARG 149 -0.48414 +118 GLN 147 ARG 149 -1.24485 +119 GLN 147 ASN 150 -0.45507 +120 THR 148 ASN 150 -0.92013 +121 THR 148 GLN 151 -0.34044 +122 ARG 149 GLN 151 -1.35385 +123 ARG 149 GLY 152 -0.44819 +124 ASN 150 GLY 152 -1.01929 +125 ASN 150 ASP 153 -0.35584 +126 GLN 151 ASP 153 -1.18420 +127 GLN 151 HIS 154 -0.57480 +128 GLY 152 HIS 154 -1.73609 +129 GLY 152 LEU 155 -0.77688 +130 ASP 153 LEU 155 -1.33104 +131 ASP 153 LEU 156 -0.59059 +132 HIS 154 LEU 156 -1.09434 +133 HIS 154 HIS 157 -0.57305 +134 LEU 155 HIS 157 -1.02404 +135 LEU 155 SER 158 -0.49431 +136 LEU 156 SER 158 -0.89051 +137 LEU 156 THR 159 -0.47289 +138 HIS 157 THR 159 -0.94881 +139 SER 158 ARG 160 -0.60268 +140 SER 158 LYS 161 -0.40385 +141 THR 159 LYS 161 -1.31068 +142 THR 159 GLN 162 -0.33878 +143 ARG 160 GLN 162 -0.55485 +144 LYS 161 VAL 163 -1.26116 +145 LYS 161 GLU 164 -0.43410 +146 GLN 162 GLU 164 -1.00819 +147 GLN 162 GLU 165 -0.40833 +148 VAL 163 GLU 165 -1.29906 +149 VAL 163 ALA 166 -0.44641 +150 GLU 164 ALA 166 -1.08877 +151 ALA 166 ASP 168 -1.00062 +152 ALA 166 LYS 169 -0.48928 +153 GLY 167 LYS 169 -0.68806 +154 PRO 171 ASP 173 -1.20496 +155 PRO 171 ASP 174 -0.62896 +156 ALA 172 ASP 174 -1.37534 +157 ALA 172 LYS 175 -0.46890 +158 ASP 173 LYS 175 -0.86599 +159 ASP 174 THR 176 -0.79431 +160 ASP 174 ALA 177 -0.32888 +161 LYS 175 ALA 177 -0.90161 +162 LYS 175 ILE 178 -0.42621 +163 THR 176 ILE 178 -1.02368 +164 THR 176 GLU 179 -0.38003 +165 ALA 177 GLU 179 -0.91776 +166 ALA 177 SER 180 -0.48713 +167 ILE 178 SER 180 -1.30638 +168 ILE 178 ALA 181 -0.59571 +169 GLU 179 ALA 181 -1.07979 +170 GLU 179 LEU 182 -0.44864 +171 SER 180 LEU 182 -1.06335 +172 SER 180 THR 183 -0.44550 +173 ALA 181 THR 183 -1.11959 +174 ALA 181 ALA 184 -0.49788 +175 LEU 182 ALA 184 -1.15634 +176 LEU 182 LEU 185 -0.50019 +177 THR 183 LEU 185 -1.16174 +178 THR 183 GLU 186 -0.44311 +179 ALA 184 GLU 186 -1.12918 +180 ALA 184 THR 187 -0.59006 +181 LEU 185 THR 187 -1.39896 +182 LEU 185 ALA 188 -0.59089 +183 GLU 186 ALA 188 -1.14343 +184 GLU 186 LEU 189 -0.36917 +185 THR 187 LEU 189 -1.04170 +186 ALA 188 LYS 190 -0.70027 +187 ASP 193 ALA 195 -1.02776 +188 ASP 193 ALA 196 -0.41166 +189 LYS 194 ALA 196 -1.17648 +190 LYS 194 ILE 197 -0.57937 +191 ALA 195 ILE 197 -1.34356 +192 ALA 195 GLU 198 -0.78959 +193 ALA 196 GLU 198 -1.35758 +194 ALA 196 ALA 199 -0.46735 +195 ILE 197 ALA 199 -0.88431 +196 ILE 197 LYS 200 -0.46731 +197 GLU 198 LYS 200 -1.18669 +198 GLU 198 MET 201 -0.39887 +199 ALA 199 MET 201 -0.87604 +200 ALA 199 GLN 202 -0.39568 +201 LYS 200 GLN 202 -1.53632 +202 LYS 200 GLU 203 -0.53237 +203 MET 201 GLU 203 -1.22271 +204 MET 201 LEU 204 -0.55953 +205 GLN 202 LEU 204 -1.66065 +206 GLN 202 ALA 205 -0.76336 +207 GLU 203 ALA 205 -1.34684 +208 GLU 203 GLN 206 -0.38051 +209 LEU 204 GLN 206 -0.90807 +210 LEU 204 VAL 207 -0.35068 +211 ALA 205 VAL 207 -0.64589 +212 SER 208 LYS 210 -0.94138 +213 SER 208 LEU 211 -0.40364 +214 GLN 209 LEU 211 -0.89975 +215 GLN 209 MET 212 -0.36530 +216 LYS 210 MET 212 -1.14276 +217 LYS 210 GLU 213 -0.48128 +218 LEU 211 GLU 213 -1.33642 +219 LEU 211 ILE 214 -0.70170 +220 MET 212 ILE 214 -1.28635 +221 MET 212 ALA 215 -0.62348 +222 GLU 213 ALA 215 -1.06875 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.54875 + 2 VAL 7 THR 29 -0.59030 + 3 PRO 9 LYS 27 -0.38855 + 4 LEU 10 ALA 26 -0.43009 + 5 LEU 10 GLY 56 -0.30503 + 6 SER 11 ILE 25 -0.75364 + 7 SER 11 GLN 55 -0.89523 + 8 LEU 12 THR 23 -0.49253 + 9 LEU 12 LEU 54 -0.68927 + 10 GLY 13 THR 22 -0.40506 + 11 GLY 13 VAL 53 -0.58006 + 12 ILE 14 MET 21 -0.41701 + 13 GLU 15 VAL 20 -0.83701 + 14 THR 16 GLY 18 -1.26434 + 15 THR 16 LEU 221 -0.31313 + 16 GLY 19 ARG 60 -0.66339 + 17 VAL 20 LYS 59 -0.43570 + 18 ALA 26 ASN 28 -0.50683 + 19 PRO 32 ILE 91 -0.38514 + 20 THR 33 ASP 90 -0.48124 + 21 LYS 34 PHE 89 -0.47100 + 22 HIS 35 THR 88 -0.46317 + 23 SER 36 VAL 87 -0.39810 + 24 PHE 39 ARG 219 -0.78706 + 25 SER 40 LEU 220 -0.32321 + 26 GLU 43 ASN 45 -0.78573 + 27 GLU 43 PRO 79 -0.47497 + 28 ASP 44 ALA 78 -0.30051 + 29 SER 47 GLY 74 -0.36664 + 30 ALA 48 LEU 72 -0.44616 + 31 VAL 49 THR 223 -0.79902 + 32 SER 50 PHE 70 -0.76864 + 33 ILE 51 GLN 69 -0.97943 + 34 HIS 52 GLY 68 -0.61399 + 35 VAL 53 SER 66 -0.84871 + 36 LEU 54 LYS 65 -0.54265 + 37 GLN 55 ASN 64 -0.31177 + 38 ARG 60 ALA 62 -0.92678 + 39 ALA 61 ASP 63 -0.87000 + 40 ILE 85 ALA 101 -0.48162 + 41 PHE 89 HIS 98 -0.42270 + 42 ASP 90 LEU 97 -0.64972 + 43 ILE 91 GLY 95 -0.46113 + 44 ASP 92 ASP 94 -0.86435 + 45 GLY 95 LYS 115 -0.30136 + 46 ILE 96 ILE 114 -0.33908 + 47 LEU 97 THR 113 -0.56477 + 48 HIS 98 ILE 112 -0.58767 + 49 VAL 99 LYS 111 -0.45317 + 50 SER 100 GLN 110 -0.51072 + 51 ALA 101 LYS 108 -0.31592 + 52 LYS 102 GLY 107 -0.49723 + 53 ASP 103 ASN 105 -0.69665 + 54 LYS 115 SER 117 -0.89546 + 55 LEU 120 GLU 124 -0.41585 + 56 ASN 121 ASP 123 -1.01977 + 57 ASN 121 GLU 124 -0.53194 + 58 GLU 122 GLU 124 -1.24281 + 59 GLU 122 ILE 125 -0.53116 + 60 ASP 123 ILE 125 -1.22861 + 61 ASP 123 GLN 126 -0.54508 + 62 GLU 124 GLN 126 -1.66200 + 63 GLU 124 LYS 127 -0.69196 + 64 ILE 125 LYS 127 -1.37209 + 65 ILE 125 MET 128 -0.39494 + 66 GLN 126 MET 128 -1.07721 + 67 GLN 126 VAL 129 -0.58380 + 68 LYS 127 VAL 129 -1.47993 + 69 LYS 127 ARG 130 -0.48251 + 70 MET 128 ARG 130 -0.74986 + 71 MET 128 ASP 131 -0.40458 + 72 VAL 129 ASP 131 -1.02733 + 73 ARG 130 ALA 132 -0.63924 + 74 ARG 130 GLU 133 -0.32965 + 75 ASP 131 GLU 133 -1.44616 + 76 ASP 131 ALA 134 -0.44131 + 77 ALA 132 ALA 134 -0.88503 + 78 ALA 132 ASN 135 -0.48546 + 79 GLU 133 ASN 135 -1.12131 + 80 ASN 135 GLU 137 -1.43360 + 81 ASN 135 ALA 138 -0.55288 + 82 ALA 136 ALA 138 -1.05330 + 83 ALA 136 ASP 139 -0.50980 + 84 GLU 137 ASP 139 -1.52084 + 85 GLU 137 ARG 140 -0.57193 + 86 ALA 138 ARG 140 -1.30050 + 87 ALA 138 LYS 141 -0.60324 + 88 ASP 139 LYS 141 -1.23117 + 89 ASP 139 PHE 142 -0.46973 + 90 ARG 140 PHE 142 -0.84486 + 91 ARG 140 GLU 143 -0.51019 + 92 LYS 141 GLU 143 -1.54013 + 93 LYS 141 GLU 144 -0.41109 + 94 PHE 142 GLU 144 -0.82651 + 95 PHE 142 LEU 145 -0.36604 + 96 GLU 143 LEU 145 -1.28154 + 97 GLU 143 VAL 146 -0.38127 + 98 GLU 144 VAL 146 -0.78079 + 99 GLU 144 GLN 147 -0.34780 +100 LEU 145 GLN 147 -1.01531 +101 LEU 145 THR 148 -0.39500 +102 VAL 146 THR 148 -0.77107 +103 VAL 146 ARG 149 -0.48414 +104 GLN 147 ARG 149 -1.24485 +105 GLN 147 ASN 150 -0.45507 +106 THR 148 ASN 150 -0.92013 +107 THR 148 GLN 151 -0.34044 +108 ARG 149 GLN 151 -1.35385 +109 ARG 149 GLY 152 -0.44819 +110 ASN 150 GLY 152 -1.01929 +111 ASN 150 ASP 153 -0.35584 +112 GLN 151 ASP 153 -1.18420 +113 GLN 151 HIS 154 -0.57480 +114 GLY 152 HIS 154 -1.73609 +115 GLY 152 LEU 155 -0.77688 +116 ASP 153 LEU 155 -1.33104 +117 ASP 153 LEU 156 -0.59059 +118 HIS 154 LEU 156 -1.09434 +119 HIS 154 HIS 157 -0.57305 +120 LEU 155 HIS 157 -1.02404 +121 LEU 155 SER 158 -0.49431 +122 LEU 156 SER 158 -0.89051 +123 LEU 156 THR 159 -0.47289 +124 HIS 157 THR 159 -0.94881 +125 SER 158 ARG 160 -0.60268 +126 SER 158 LYS 161 -0.40385 +127 THR 159 LYS 161 -1.31068 +128 THR 159 GLN 162 -0.33878 +129 ARG 160 GLN 162 -0.55485 +130 LYS 161 VAL 163 -1.26116 +131 LYS 161 GLU 164 -0.43410 +132 GLN 162 GLU 164 -1.00819 +133 GLN 162 GLU 165 -0.40833 +134 VAL 163 GLU 165 -1.29906 +135 VAL 163 ALA 166 -0.44641 +136 GLU 164 ALA 166 -1.08877 +137 ALA 166 ASP 168 -1.00062 +138 ALA 166 LYS 169 -0.48928 +139 GLY 167 LYS 169 -0.68806 +140 PRO 171 ASP 173 -1.20496 +141 PRO 171 ASP 174 -0.62896 +142 ALA 172 ASP 174 -1.37534 +143 ALA 172 LYS 175 -0.46890 +144 ASP 173 LYS 175 -0.86599 +145 ASP 174 THR 176 -0.79431 +146 ASP 174 ALA 177 -0.32888 +147 LYS 175 ALA 177 -0.90161 +148 LYS 175 ILE 178 -0.42621 +149 THR 176 ILE 178 -1.02368 +150 THR 176 GLU 179 -0.38003 +151 ALA 177 GLU 179 -0.91776 +152 ALA 177 SER 180 -0.48713 +153 ILE 178 SER 180 -1.30638 +154 ILE 178 ALA 181 -0.59571 +155 GLU 179 ALA 181 -1.07979 +156 GLU 179 LEU 182 -0.44864 +157 SER 180 LEU 182 -1.06335 +158 SER 180 THR 183 -0.44550 +159 ALA 181 THR 183 -1.11959 +160 ALA 181 ALA 184 -0.49788 +161 LEU 182 ALA 184 -1.15634 +162 LEU 182 LEU 185 -0.50019 +163 THR 183 LEU 185 -1.16174 +164 THR 183 GLU 186 -0.44311 +165 ALA 184 GLU 186 -1.12918 +166 ALA 184 THR 187 -0.59006 +167 LEU 185 THR 187 -1.39896 +168 LEU 185 ALA 188 -0.59089 +169 GLU 186 ALA 188 -1.14343 +170 GLU 186 LEU 189 -0.36917 +171 THR 187 LEU 189 -1.04170 +172 ALA 188 LYS 190 -0.70027 +173 ASP 193 ALA 195 -1.02776 +174 ASP 193 ALA 196 -0.41166 +175 LYS 194 ALA 196 -1.17648 +176 LYS 194 ILE 197 -0.57937 +177 ALA 195 ILE 197 -1.34356 +178 ALA 195 GLU 198 -0.78959 +179 ALA 196 GLU 198 -1.35758 +180 ALA 196 ALA 199 -0.46735 +181 ILE 197 ALA 199 -0.88431 +182 ILE 197 LYS 200 -0.46731 +183 GLU 198 LYS 200 -1.18669 +184 GLU 198 MET 201 -0.39887 +185 ALA 199 MET 201 -0.87604 +186 ALA 199 GLN 202 -0.39568 +187 LYS 200 GLN 202 -1.53632 +188 LYS 200 GLU 203 -0.53237 +189 MET 201 GLU 203 -1.22271 +190 MET 201 LEU 204 -0.55953 +191 GLN 202 LEU 204 -1.66065 +192 GLN 202 ALA 205 -0.76336 +193 GLU 203 ALA 205 -1.34684 +194 GLU 203 GLN 206 -0.38051 +195 LEU 204 GLN 206 -0.90807 +196 LEU 204 VAL 207 -0.35068 +197 ALA 205 VAL 207 -0.64589 +198 SER 208 LYS 210 -0.94138 +199 SER 208 LEU 211 -0.40364 +200 GLN 209 LEU 211 -0.89975 +201 GLN 209 MET 212 -0.36530 +202 LYS 210 MET 212 -1.14276 +203 LYS 210 GLU 213 -0.48128 +204 LEU 211 GLU 213 -1.33642 +205 LEU 211 ILE 214 -0.70170 +206 MET 212 ILE 214 -1.28635 +207 MET 212 ALA 215 -0.62348 +208 GLU 213 ALA 215 -1.06875 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.355808642446321 1 + roznica 0.356028991290523 1 + roznica 0.356259983371578 1 + roznica 0.356501601599185 1 + roznica 0.356753805227582 1 + roznica 0.357016529293610 1 + roznica 0.357289684297812 1 + roznica 0.357573156151078 1 + roznica 0.357866806392513 1 + roznica 0.358170472628838 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 GLU 43 + 87 THR 41 ARG 80 + 88 THR 41 LEU 220 + 89 THR 41 LEU 221 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 SER 50 ASN 71 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 LYS 115 SER 117 +188 ALA 116 SER 118 +189 LEU 120 GLU 122 +190 LEU 120 ASP 123 +191 LEU 120 GLU 124 +192 ASN 121 ASP 123 +193 ASN 121 GLU 124 +194 ASN 121 ILE 125 +195 GLU 122 GLU 124 +196 GLU 122 ILE 125 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLN 202 GLN 206 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 ALA 205 SER 208 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.231603867984 + VDW energy between peptide-group centers: -393.637030434302 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.54736 + 2 VAL 7 ASN 28 -0.57471 + 3 VAL 7 THR 29 -0.59407 + 4 PRO 9 LYS 27 -0.38469 + 5 LEU 10 ALA 26 -0.42786 + 6 LEU 10 GLN 55 -0.50620 + 7 LEU 10 GLY 56 -0.30360 + 8 SER 11 ILE 25 -0.74938 + 9 SER 11 GLN 55 -0.88817 + 10 LEU 12 THR 23 -0.49339 + 11 LEU 12 LEU 24 -0.39925 + 12 LEU 12 LEU 54 -0.68917 + 13 GLY 13 MET 21 -0.31755 + 14 GLY 13 THR 22 -0.40786 + 15 GLY 13 VAL 53 -0.57489 + 16 ILE 14 MET 21 -0.41927 + 17 GLU 15 GLY 19 -0.46489 + 18 GLU 15 VAL 20 -0.83337 + 19 THR 16 GLY 18 -1.27695 + 20 THR 16 LEU 221 -0.30963 + 21 GLY 19 ARG 60 -0.66565 + 22 VAL 20 LYS 59 -0.43990 + 23 VAL 20 ARG 60 -0.59954 + 24 ALA 26 ASN 28 -0.51079 + 25 PRO 32 ILE 91 -0.38227 + 26 THR 33 ASP 90 -0.48156 + 27 LYS 34 THR 88 -0.32682 + 28 LYS 34 PHE 89 -0.46699 + 29 HIS 35 THR 88 -0.46009 + 30 SER 36 VAL 87 -0.39685 + 31 PHE 39 ARG 219 -0.78605 + 32 SER 40 LEU 220 -0.32476 + 33 THR 41 LEU 220 -0.32453 + 34 GLU 43 ASN 45 -0.77246 + 35 GLU 43 PRO 79 -0.49905 + 36 ASP 44 ALA 78 -0.30205 + 37 SER 47 ASP 73 -0.34345 + 38 SER 47 GLY 74 -0.36633 + 39 ALA 48 LEU 72 -0.44780 + 40 VAL 49 THR 223 -0.80708 + 41 SER 50 PHE 70 -0.76827 + 42 ILE 51 GLN 69 -0.98659 + 43 HIS 52 GLY 68 -0.62080 + 44 VAL 53 SER 66 -0.85517 + 45 LEU 54 ASN 64 -0.31997 + 46 LEU 54 LYS 65 -0.54388 + 47 GLN 55 ASN 64 -0.31197 + 48 ARG 60 ALA 62 -0.92736 + 49 ALA 61 ASP 63 -0.87394 + 50 ILE 85 ALA 101 -0.47469 + 51 ILE 85 LYS 102 -0.30229 + 52 GLU 86 ALA 101 -0.32407 + 53 PHE 89 HIS 98 -0.42308 + 54 ASP 90 LEU 97 -0.64241 + 55 ILE 91 GLY 95 -0.45862 + 56 ILE 91 ILE 96 -0.43832 + 57 ASP 92 ASP 94 -0.86165 + 58 ILE 96 ILE 114 -0.33953 + 59 LEU 97 THR 113 -0.57028 + 60 HIS 98 ILE 112 -0.59092 + 61 VAL 99 LYS 111 -0.45518 + 62 SER 100 GLU 109 -0.37503 + 63 SER 100 GLN 110 -0.51998 + 64 ALA 101 LYS 108 -0.31470 + 65 LYS 102 GLY 107 -0.49264 + 66 ASP 103 ASN 105 -0.69662 + 67 LYS 115 SER 117 -0.89454 + 68 LEU 120 GLU 124 -0.41991 + 69 ASN 121 ASP 123 -1.03931 + 70 ASN 121 GLU 124 -0.55300 + 71 GLU 122 GLU 124 -1.30512 + 72 GLU 122 ILE 125 -0.53936 + 73 ASP 123 ILE 125 -1.20522 + 74 ASP 123 GLN 126 -0.53708 + 75 GLU 124 GLN 126 -1.64890 + 76 GLU 124 LYS 127 -0.69236 + 77 ILE 125 LYS 127 -1.41003 + 78 ILE 125 MET 128 -0.39692 + 79 GLN 126 MET 128 -1.09526 + 80 GLN 126 VAL 129 -0.59244 + 81 LYS 127 VAL 129 -1.49710 + 82 LYS 127 ARG 130 -0.48163 + 83 MET 128 ARG 130 -0.74551 + 84 MET 128 ASP 131 -0.40041 + 85 VAL 129 ASP 131 -1.03093 + 86 ARG 130 ALA 132 -0.62004 + 87 ARG 130 GLU 133 -0.32116 + 88 ASP 131 GLU 133 -1.44549 + 89 ASP 131 ALA 134 -0.44554 + 90 ALA 132 ALA 134 -0.89941 + 91 ALA 132 ASN 135 -0.50360 + 92 GLU 133 ASN 135 -1.16876 + 93 ASN 135 GLU 137 -1.42324 + 94 ASN 135 ALA 138 -0.54679 + 95 ALA 136 ALA 138 -1.04844 + 96 ALA 136 ASP 139 -0.51011 + 97 GLU 137 ASP 139 -1.56359 + 98 GLU 137 ARG 140 -0.57738 + 99 ALA 138 ARG 140 -1.28284 +100 ALA 138 LYS 141 -0.60291 +101 ASP 139 LYS 141 -1.23287 +102 ASP 139 PHE 142 -0.45936 +103 ARG 140 PHE 142 -0.82382 +104 ARG 140 GLU 143 -0.50747 +105 LYS 141 GLU 143 -1.55428 +106 LYS 141 GLU 144 -0.41202 +107 PHE 142 GLU 144 -0.82641 +108 PHE 142 LEU 145 -0.36922 +109 GLU 143 LEU 145 -1.31521 +110 GLU 143 VAL 146 -0.38502 +111 GLU 144 VAL 146 -0.77312 +112 GLU 144 GLN 147 -0.35009 +113 LEU 145 GLN 147 -1.02494 +114 LEU 145 THR 148 -0.38843 +115 VAL 146 THR 148 -0.75507 +116 VAL 146 ARG 149 -0.47842 +117 GLN 147 ARG 149 -1.24238 +118 GLN 147 ASN 150 -0.45453 +119 THR 148 ASN 150 -0.92731 +120 THR 148 GLN 151 -0.33964 +121 ARG 149 GLN 151 -1.37805 +122 ARG 149 GLY 152 -0.45270 +123 ASN 150 GLY 152 -1.01572 +124 ASN 150 ASP 153 -0.35279 +125 GLN 151 ASP 153 -1.17531 +126 GLN 151 HIS 154 -0.57459 +127 GLY 152 HIS 154 -1.73316 +128 GLY 152 LEU 155 -0.78374 +129 ASP 153 LEU 155 -1.33948 +130 ASP 153 LEU 156 -0.59793 +131 HIS 154 LEU 156 -1.09890 +132 HIS 154 HIS 157 -0.57263 +133 LEU 155 HIS 157 -1.01565 +134 LEU 155 SER 158 -0.48750 +135 LEU 156 SER 158 -0.88485 +136 LEU 156 THR 159 -0.47182 +137 HIS 157 THR 159 -0.94494 +138 SER 158 ARG 160 -0.59221 +139 SER 158 LYS 161 -0.40314 +140 THR 159 LYS 161 -1.33301 +141 THR 159 GLN 162 -0.34258 +142 ARG 160 GLN 162 -0.55598 +143 LYS 161 VAL 163 -1.27709 +144 LYS 161 GLU 164 -0.43473 +145 GLN 162 GLU 164 -0.99849 +146 GLN 162 GLU 165 -0.40267 +147 VAL 163 GLU 165 -1.28760 +148 VAL 163 ALA 166 -0.44255 +149 GLU 164 ALA 166 -1.11493 +150 ALA 166 ASP 168 -1.00697 +151 ALA 166 LYS 169 -0.48811 +152 GLY 167 LYS 169 -0.68615 +153 PRO 171 ASP 173 -1.20391 +154 PRO 171 ASP 174 -0.62894 +155 ALA 172 ASP 174 -1.37866 +156 ALA 172 LYS 175 -0.46856 +157 ASP 173 LYS 175 -0.86192 +158 ASP 174 THR 176 -0.80108 +159 ASP 174 ALA 177 -0.32938 +160 LYS 175 ALA 177 -0.90073 +161 LYS 175 ILE 178 -0.42792 +162 THR 176 ILE 178 -1.02429 +163 THR 176 GLU 179 -0.37834 +164 ALA 177 GLU 179 -0.91841 +165 ALA 177 SER 180 -0.48598 +166 ILE 178 SER 180 -1.30586 +167 ILE 178 ALA 181 -0.59454 +168 GLU 179 ALA 181 -1.08284 +169 GLU 179 LEU 182 -0.45060 +170 SER 180 LEU 182 -1.07749 +171 SER 180 THR 183 -0.44504 +172 ALA 181 THR 183 -1.10904 +173 ALA 181 ALA 184 -0.49370 +174 LEU 182 ALA 184 -1.15075 +175 LEU 182 LEU 185 -0.49767 +176 THR 183 LEU 185 -1.15924 +177 THR 183 GLU 186 -0.44252 +178 ALA 184 GLU 186 -1.12843 +179 ALA 184 THR 187 -0.59091 +180 LEU 185 THR 187 -1.39120 +181 LEU 185 ALA 188 -0.58765 +182 GLU 186 ALA 188 -1.14027 +183 GLU 186 LEU 189 -0.37081 +184 THR 187 LEU 189 -1.04277 +185 ALA 188 LYS 190 -0.70231 +186 ASP 193 ALA 195 -1.01580 +187 ASP 193 ALA 196 -0.40875 +188 LYS 194 ALA 196 -1.17412 +189 LYS 194 ILE 197 -0.58299 +190 ALA 195 ILE 197 -1.35129 +191 ALA 195 GLU 198 -0.79221 +192 ALA 196 GLU 198 -1.35700 +193 ALA 196 ALA 199 -0.46978 +194 ILE 197 ALA 199 -0.88271 +195 ILE 197 LYS 200 -0.47111 +196 GLU 198 LYS 200 -1.20382 +197 GLU 198 MET 201 -0.40180 +198 ALA 199 MET 201 -0.87489 +199 ALA 199 GLN 202 -0.39438 +200 LYS 200 GLN 202 -1.51347 +201 LYS 200 GLU 203 -0.52763 +202 MET 201 GLU 203 -1.21677 +203 MET 201 LEU 204 -0.56012 +204 GLN 202 LEU 204 -1.66586 +205 GLN 202 ALA 205 -0.77306 +206 GLU 203 ALA 205 -1.36272 +207 GLU 203 GLN 206 -0.38171 +208 LEU 204 GLN 206 -0.90266 +209 LEU 204 VAL 207 -0.34995 +210 ALA 205 VAL 207 -0.64483 +211 SER 208 LYS 210 -0.94108 +212 SER 208 LEU 211 -0.40187 +213 GLN 209 LEU 211 -0.89802 +214 GLN 209 MET 212 -0.36663 +215 LYS 210 MET 212 -1.15394 +216 LYS 210 GLU 213 -0.48669 +217 LEU 211 GLU 213 -1.34522 +218 LEU 211 ILE 214 -0.70783 +219 MET 212 ILE 214 -1.29371 +220 MET 212 ALA 215 -0.62379 +221 GLU 213 ALA 215 -1.06122 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.54736 + 2 VAL 7 THR 29 -0.59407 + 3 PRO 9 LYS 27 -0.38469 + 4 LEU 10 ALA 26 -0.42786 + 5 LEU 10 GLY 56 -0.30360 + 6 SER 11 ILE 25 -0.74938 + 7 SER 11 GLN 55 -0.88817 + 8 LEU 12 THR 23 -0.49339 + 9 LEU 12 LEU 54 -0.68917 + 10 GLY 13 THR 22 -0.40786 + 11 GLY 13 VAL 53 -0.57489 + 12 ILE 14 MET 21 -0.41927 + 13 GLU 15 VAL 20 -0.83337 + 14 THR 16 GLY 18 -1.27695 + 15 THR 16 LEU 221 -0.30963 + 16 GLY 19 ARG 60 -0.66565 + 17 VAL 20 LYS 59 -0.43990 + 18 ALA 26 ASN 28 -0.51079 + 19 PRO 32 ILE 91 -0.38227 + 20 THR 33 ASP 90 -0.48156 + 21 LYS 34 PHE 89 -0.46699 + 22 HIS 35 THR 88 -0.46009 + 23 SER 36 VAL 87 -0.39685 + 24 PHE 39 ARG 219 -0.78605 + 25 SER 40 LEU 220 -0.32476 + 26 GLU 43 ASN 45 -0.77246 + 27 GLU 43 PRO 79 -0.49905 + 28 ASP 44 ALA 78 -0.30205 + 29 SER 47 GLY 74 -0.36633 + 30 ALA 48 LEU 72 -0.44780 + 31 VAL 49 THR 223 -0.80708 + 32 SER 50 PHE 70 -0.76827 + 33 ILE 51 GLN 69 -0.98659 + 34 HIS 52 GLY 68 -0.62080 + 35 VAL 53 SER 66 -0.85517 + 36 LEU 54 LYS 65 -0.54388 + 37 GLN 55 ASN 64 -0.31197 + 38 ARG 60 ALA 62 -0.92736 + 39 ALA 61 ASP 63 -0.87394 + 40 ILE 85 ALA 101 -0.47469 + 41 PHE 89 HIS 98 -0.42308 + 42 ASP 90 LEU 97 -0.64241 + 43 ILE 91 GLY 95 -0.45862 + 44 ASP 92 ASP 94 -0.86165 + 45 ILE 96 ILE 114 -0.33953 + 46 LEU 97 THR 113 -0.57028 + 47 HIS 98 ILE 112 -0.59092 + 48 VAL 99 LYS 111 -0.45518 + 49 SER 100 GLN 110 -0.51998 + 50 ALA 101 LYS 108 -0.31470 + 51 LYS 102 GLY 107 -0.49264 + 52 ASP 103 ASN 105 -0.69662 + 53 LYS 115 SER 117 -0.89454 + 54 LEU 120 GLU 124 -0.41991 + 55 ASN 121 ASP 123 -1.03931 + 56 ASN 121 GLU 124 -0.55300 + 57 GLU 122 GLU 124 -1.30512 + 58 GLU 122 ILE 125 -0.53936 + 59 ASP 123 ILE 125 -1.20522 + 60 ASP 123 GLN 126 -0.53708 + 61 GLU 124 GLN 126 -1.64890 + 62 GLU 124 LYS 127 -0.69236 + 63 ILE 125 LYS 127 -1.41003 + 64 ILE 125 MET 128 -0.39692 + 65 GLN 126 MET 128 -1.09526 + 66 GLN 126 VAL 129 -0.59244 + 67 LYS 127 VAL 129 -1.49710 + 68 LYS 127 ARG 130 -0.48163 + 69 MET 128 ARG 130 -0.74551 + 70 MET 128 ASP 131 -0.40041 + 71 VAL 129 ASP 131 -1.03093 + 72 ARG 130 ALA 132 -0.62004 + 73 ARG 130 GLU 133 -0.32116 + 74 ASP 131 GLU 133 -1.44549 + 75 ASP 131 ALA 134 -0.44554 + 76 ALA 132 ALA 134 -0.89941 + 77 ALA 132 ASN 135 -0.50360 + 78 GLU 133 ASN 135 -1.16876 + 79 ASN 135 GLU 137 -1.42324 + 80 ASN 135 ALA 138 -0.54679 + 81 ALA 136 ALA 138 -1.04844 + 82 ALA 136 ASP 139 -0.51011 + 83 GLU 137 ASP 139 -1.56359 + 84 GLU 137 ARG 140 -0.57738 + 85 ALA 138 ARG 140 -1.28284 + 86 ALA 138 LYS 141 -0.60291 + 87 ASP 139 LYS 141 -1.23287 + 88 ASP 139 PHE 142 -0.45936 + 89 ARG 140 PHE 142 -0.82382 + 90 ARG 140 GLU 143 -0.50747 + 91 LYS 141 GLU 143 -1.55428 + 92 LYS 141 GLU 144 -0.41202 + 93 PHE 142 GLU 144 -0.82641 + 94 PHE 142 LEU 145 -0.36922 + 95 GLU 143 LEU 145 -1.31521 + 96 GLU 143 VAL 146 -0.38502 + 97 GLU 144 VAL 146 -0.77312 + 98 GLU 144 GLN 147 -0.35009 + 99 LEU 145 GLN 147 -1.02494 +100 LEU 145 THR 148 -0.38843 +101 VAL 146 THR 148 -0.75507 +102 VAL 146 ARG 149 -0.47842 +103 GLN 147 ARG 149 -1.24238 +104 GLN 147 ASN 150 -0.45453 +105 THR 148 ASN 150 -0.92731 +106 THR 148 GLN 151 -0.33964 +107 ARG 149 GLN 151 -1.37805 +108 ARG 149 GLY 152 -0.45270 +109 ASN 150 GLY 152 -1.01572 +110 ASN 150 ASP 153 -0.35279 +111 GLN 151 ASP 153 -1.17531 +112 GLN 151 HIS 154 -0.57459 +113 GLY 152 HIS 154 -1.73316 +114 GLY 152 LEU 155 -0.78374 +115 ASP 153 LEU 155 -1.33948 +116 ASP 153 LEU 156 -0.59793 +117 HIS 154 LEU 156 -1.09890 +118 HIS 154 HIS 157 -0.57263 +119 LEU 155 HIS 157 -1.01565 +120 LEU 155 SER 158 -0.48750 +121 LEU 156 SER 158 -0.88485 +122 LEU 156 THR 159 -0.47182 +123 HIS 157 THR 159 -0.94494 +124 SER 158 ARG 160 -0.59221 +125 SER 158 LYS 161 -0.40314 +126 THR 159 LYS 161 -1.33301 +127 THR 159 GLN 162 -0.34258 +128 ARG 160 GLN 162 -0.55598 +129 LYS 161 VAL 163 -1.27709 +130 LYS 161 GLU 164 -0.43473 +131 GLN 162 GLU 164 -0.99849 +132 GLN 162 GLU 165 -0.40267 +133 VAL 163 GLU 165 -1.28760 +134 VAL 163 ALA 166 -0.44255 +135 GLU 164 ALA 166 -1.11493 +136 ALA 166 ASP 168 -1.00697 +137 ALA 166 LYS 169 -0.48811 +138 GLY 167 LYS 169 -0.68615 +139 PRO 171 ASP 173 -1.20391 +140 PRO 171 ASP 174 -0.62894 +141 ALA 172 ASP 174 -1.37866 +142 ALA 172 LYS 175 -0.46856 +143 ASP 173 LYS 175 -0.86192 +144 ASP 174 THR 176 -0.80108 +145 ASP 174 ALA 177 -0.32938 +146 LYS 175 ALA 177 -0.90073 +147 LYS 175 ILE 178 -0.42792 +148 THR 176 ILE 178 -1.02429 +149 THR 176 GLU 179 -0.37834 +150 ALA 177 GLU 179 -0.91841 +151 ALA 177 SER 180 -0.48598 +152 ILE 178 SER 180 -1.30586 +153 ILE 178 ALA 181 -0.59454 +154 GLU 179 ALA 181 -1.08284 +155 GLU 179 LEU 182 -0.45060 +156 SER 180 LEU 182 -1.07749 +157 SER 180 THR 183 -0.44504 +158 ALA 181 THR 183 -1.10904 +159 ALA 181 ALA 184 -0.49370 +160 LEU 182 ALA 184 -1.15075 +161 LEU 182 LEU 185 -0.49767 +162 THR 183 LEU 185 -1.15924 +163 THR 183 GLU 186 -0.44252 +164 ALA 184 GLU 186 -1.12843 +165 ALA 184 THR 187 -0.59091 +166 LEU 185 THR 187 -1.39120 +167 LEU 185 ALA 188 -0.58765 +168 GLU 186 ALA 188 -1.14027 +169 GLU 186 LEU 189 -0.37081 +170 THR 187 LEU 189 -1.04277 +171 ALA 188 LYS 190 -0.70231 +172 ASP 193 ALA 195 -1.01580 +173 ASP 193 ALA 196 -0.40875 +174 LYS 194 ALA 196 -1.17412 +175 LYS 194 ILE 197 -0.58299 +176 ALA 195 ILE 197 -1.35129 +177 ALA 195 GLU 198 -0.79221 +178 ALA 196 GLU 198 -1.35700 +179 ALA 196 ALA 199 -0.46978 +180 ILE 197 ALA 199 -0.88271 +181 ILE 197 LYS 200 -0.47111 +182 GLU 198 LYS 200 -1.20382 +183 GLU 198 MET 201 -0.40180 +184 ALA 199 MET 201 -0.87489 +185 ALA 199 GLN 202 -0.39438 +186 LYS 200 GLN 202 -1.51347 +187 LYS 200 GLU 203 -0.52763 +188 MET 201 GLU 203 -1.21677 +189 MET 201 LEU 204 -0.56012 +190 GLN 202 LEU 204 -1.66586 +191 GLN 202 ALA 205 -0.77306 +192 GLU 203 ALA 205 -1.36272 +193 GLU 203 GLN 206 -0.38171 +194 LEU 204 GLN 206 -0.90266 +195 LEU 204 VAL 207 -0.34995 +196 ALA 205 VAL 207 -0.64483 +197 SER 208 LYS 210 -0.94108 +198 SER 208 LEU 211 -0.40187 +199 GLN 209 LEU 211 -0.89802 +200 GLN 209 MET 212 -0.36663 +201 LYS 210 MET 212 -1.15394 +202 LYS 210 GLU 213 -0.48669 +203 LEU 211 GLU 213 -1.34522 +204 LEU 211 ILE 214 -0.70783 +205 MET 212 ILE 214 -1.29371 +206 MET 212 ALA 215 -0.62379 +207 GLU 213 ALA 215 -1.06122 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.358484013839645 1 + roznica 0.358807177198850 1 + roznica 0.359139733368909 1 + roznica 0.359481432924073 1 + roznica 0.359832007723458 1 + roznica 0.360191172362875 1 + roznica 0.360558625719441 1 + roznica 0.360934052563303 1 + roznica 0.361317125167978 1 + roznica 0.361707504937872 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 ILE 51 GLY 68 +114 ILE 51 GLN 69 +115 ILE 51 PHE 70 +116 HIS 52 SER 66 +117 HIS 52 LEU 67 +118 HIS 52 GLY 68 +119 HIS 52 GLN 69 +120 VAL 53 LYS 65 +121 VAL 53 SER 66 +122 VAL 53 LEU 67 +123 LEU 54 ASN 64 +124 LEU 54 LYS 65 +125 LEU 54 SER 66 +126 GLN 55 ASN 64 +127 GLY 56 ARG 58 +128 GLU 57 LYS 59 +129 ARG 58 ARG 60 +130 LYS 59 ALA 61 +131 ARG 60 ALA 62 +132 ARG 60 ASP 63 +133 ALA 61 ASP 63 +134 ALA 62 ASN 64 +135 LYS 65 LEU 67 +136 SER 66 GLY 68 +137 ILE 75 PRO 77 +138 ALA 78 ARG 80 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 LYS 115 SER 117 +188 ALA 116 SER 118 +189 LEU 120 GLU 122 +190 LEU 120 ASP 123 +191 LEU 120 GLU 124 +192 ASN 121 ASP 123 +193 ASN 121 GLU 124 +194 ASN 121 ILE 125 +195 GLU 122 GLU 124 +196 GLU 122 ILE 125 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLN 202 GLN 206 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 ALA 205 SER 208 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.563150792175 + VDW energy between peptide-group centers: -392.818677676777 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.54500 + 2 VAL 7 ASN 28 -0.57324 + 3 VAL 7 THR 29 -0.59711 + 4 PRO 9 LYS 27 -0.38094 + 5 LEU 10 ALA 26 -0.42589 + 6 LEU 10 GLN 55 -0.50656 + 7 LEU 10 GLY 56 -0.30208 + 8 SER 11 ILE 25 -0.74481 + 9 SER 11 GLN 55 -0.88177 + 10 LEU 12 THR 23 -0.49416 + 11 LEU 12 LEU 24 -0.39843 + 12 LEU 12 LEU 54 -0.68798 + 13 GLY 13 MET 21 -0.32219 + 14 GLY 13 THR 22 -0.41290 + 15 GLY 13 VAL 53 -0.57025 + 16 ILE 14 MET 21 -0.42269 + 17 GLU 15 GLY 19 -0.46299 + 18 GLU 15 VAL 20 -0.82862 + 19 THR 16 GLY 18 -1.28589 + 20 THR 16 LEU 221 -0.30665 + 21 GLY 19 ARG 60 -0.66643 + 22 VAL 20 LYS 59 -0.44431 + 23 VAL 20 ARG 60 -0.60054 + 24 ALA 26 ASN 28 -0.51542 + 25 PRO 32 ILE 91 -0.37910 + 26 THR 33 ASP 90 -0.48210 + 27 LYS 34 THR 88 -0.32446 + 28 LYS 34 PHE 89 -0.46302 + 29 HIS 35 THR 88 -0.45646 + 30 SER 36 VAL 87 -0.39547 + 31 PHE 39 ARG 219 -0.78541 + 32 SER 40 LEU 220 -0.32669 + 33 THR 41 ARG 80 -0.30107 + 34 THR 41 LEU 220 -0.32738 + 35 GLU 43 ASN 45 -0.75796 + 36 GLU 43 PRO 79 -0.52975 + 37 ASP 44 ALA 78 -0.30379 + 38 SER 47 ASP 73 -0.33961 + 39 SER 47 GLY 74 -0.36551 + 40 ALA 48 LEU 72 -0.44884 + 41 VAL 49 THR 223 -0.81453 + 42 SER 50 PHE 70 -0.76708 + 43 ILE 51 GLN 69 -0.99224 + 44 HIS 52 GLY 68 -0.62714 + 45 VAL 53 SER 66 -0.86018 + 46 LEU 54 ASN 64 -0.31959 + 47 LEU 54 LYS 65 -0.54428 + 48 GLN 55 ASN 64 -0.31287 + 49 ARG 60 ALA 62 -0.93126 + 50 ALA 61 ASP 63 -0.87442 + 51 ILE 85 ALA 101 -0.46766 + 52 ILE 85 LYS 102 -0.30282 + 53 GLU 86 ALA 101 -0.32690 + 54 PHE 89 HIS 98 -0.42349 + 55 ASP 90 LEU 97 -0.63535 + 56 ILE 91 GLY 95 -0.45706 + 57 ILE 91 ILE 96 -0.44038 + 58 ASP 92 ASP 94 -0.85974 + 59 ILE 96 ILE 114 -0.33986 + 60 LEU 97 THR 113 -0.57570 + 61 HIS 98 ILE 112 -0.59418 + 62 VAL 99 LYS 111 -0.45779 + 63 SER 100 GLU 109 -0.37715 + 64 SER 100 GLN 110 -0.52972 + 65 ALA 101 LYS 108 -0.31378 + 66 LYS 102 GLY 107 -0.48711 + 67 ASP 103 ASN 105 -0.69857 + 68 LYS 115 SER 117 -0.89180 + 69 LEU 120 GLU 124 -0.42483 + 70 ASN 121 ASP 123 -1.05978 + 71 ASN 121 GLU 124 -0.58019 + 72 GLU 122 GLU 124 -1.38627 + 73 GLU 122 ILE 125 -0.54959 + 74 ASP 123 ILE 125 -1.17571 + 75 ASP 123 GLN 126 -0.52634 + 76 GLU 124 GLN 126 -1.62489 + 77 GLU 124 LYS 127 -0.69267 + 78 ILE 125 LYS 127 -1.45899 + 79 ILE 125 MET 128 -0.40009 + 80 GLN 126 MET 128 -1.12240 + 81 GLN 126 VAL 129 -0.60289 + 82 LYS 127 VAL 129 -1.50317 + 83 LYS 127 ARG 130 -0.47866 + 84 MET 128 ARG 130 -0.73936 + 85 MET 128 ASP 131 -0.39647 + 86 VAL 129 ASP 131 -1.03638 + 87 ARG 130 ALA 132 -0.59866 + 88 ARG 130 GLU 133 -0.31064 + 89 ASP 131 GLU 133 -1.43252 + 90 ASP 131 ALA 134 -0.44781 + 91 ALA 132 ALA 134 -0.90947 + 92 ALA 132 ASN 135 -0.52766 + 93 GLU 133 ASN 135 -1.24176 + 94 ASN 135 GLU 137 -1.39352 + 95 ASN 135 ALA 138 -0.53768 + 96 ALA 136 ALA 138 -1.04760 + 97 ALA 136 ASP 139 -0.51244 + 98 GLU 137 ASP 139 -1.61978 + 99 GLU 137 ARG 140 -0.58614 +100 ALA 138 ARG 140 -1.26285 +101 ALA 138 LYS 141 -0.60314 +102 ASP 139 LYS 141 -1.23289 +103 ASP 139 PHE 142 -0.44670 +104 ARG 140 PHE 142 -0.80037 +105 ARG 140 GLU 143 -0.50285 +106 LYS 141 GLU 143 -1.55699 +107 LYS 141 GLU 144 -0.41267 +108 PHE 142 GLU 144 -0.83024 +109 PHE 142 LEU 145 -0.37249 +110 GLU 143 LEU 145 -1.35377 +111 GLU 143 VAL 146 -0.39030 +112 GLU 144 VAL 146 -0.76567 +113 GLU 144 GLN 147 -0.35223 +114 LEU 145 GLN 147 -1.03668 +115 LEU 145 THR 148 -0.38171 +116 VAL 146 THR 148 -0.73775 +117 VAL 146 ARG 149 -0.47235 +118 GLN 147 ARG 149 -1.23989 +119 GLN 147 ASN 150 -0.45329 +120 THR 148 ASN 150 -0.92888 +121 THR 148 GLN 151 -0.33880 +122 ARG 149 GLN 151 -1.40629 +123 ARG 149 GLY 152 -0.45844 +124 ASN 150 GLY 152 -1.01351 +125 ASN 150 ASP 153 -0.34980 +126 GLN 151 ASP 153 -1.16219 +127 GLN 151 HIS 154 -0.57347 +128 GLY 152 HIS 154 -1.73465 +129 GLY 152 LEU 155 -0.78982 +130 ASP 153 LEU 155 -1.34735 +131 ASP 153 LEU 156 -0.60583 +132 HIS 154 LEU 156 -1.10692 +133 HIS 154 HIS 157 -0.57217 +134 LEU 155 HIS 157 -1.00830 +135 LEU 155 SER 158 -0.48143 +136 LEU 156 SER 158 -0.88168 +137 LEU 156 THR 159 -0.47245 +138 HIS 157 THR 159 -0.94275 +139 SER 158 ARG 160 -0.57866 +140 SER 158 LYS 161 -0.39983 +141 THR 159 LYS 161 -1.34799 +142 THR 159 GLN 162 -0.34580 +143 ARG 160 GLN 162 -0.55790 +144 LYS 161 VAL 163 -1.30182 +145 LYS 161 GLU 164 -0.43677 +146 GLN 162 GLU 164 -0.98489 +147 GLN 162 GLU 165 -0.39561 +148 VAL 163 GLU 165 -1.27394 +149 VAL 163 ALA 166 -0.43974 +150 GLU 164 ALA 166 -1.14762 +151 ALA 166 ASP 168 -1.00983 +152 ALA 166 LYS 169 -0.48627 +153 GLY 167 LYS 169 -0.68488 +154 PRO 171 ASP 173 -1.20077 +155 PRO 171 ASP 174 -0.62816 +156 ALA 172 ASP 174 -1.37832 +157 ALA 172 LYS 175 -0.46719 +158 ASP 173 LYS 175 -0.85822 +159 ASP 174 THR 176 -0.80745 +160 ASP 174 ALA 177 -0.32943 +161 LYS 175 ALA 177 -0.90123 +162 LYS 175 ILE 178 -0.42972 +163 THR 176 ILE 178 -1.02390 +164 THR 176 GLU 179 -0.37739 +165 ALA 177 GLU 179 -0.92582 +166 ALA 177 SER 180 -0.48609 +167 ILE 178 SER 180 -1.30243 +168 ILE 178 ALA 181 -0.59422 +169 GLU 179 ALA 181 -1.09060 +170 GLU 179 LEU 182 -0.45185 +171 SER 180 LEU 182 -1.09083 +172 SER 180 THR 183 -0.44502 +173 ALA 181 THR 183 -1.10041 +174 ALA 181 ALA 184 -0.48957 +175 LEU 182 ALA 184 -1.14780 +176 LEU 182 LEU 185 -0.49513 +177 THR 183 LEU 185 -1.15262 +178 THR 183 GLU 186 -0.44232 +179 ALA 184 GLU 186 -1.13111 +180 ALA 184 THR 187 -0.59170 +181 LEU 185 THR 187 -1.38341 +182 LEU 185 ALA 188 -0.58530 +183 GLU 186 ALA 188 -1.13582 +184 GLU 186 LEU 189 -0.37252 +185 THR 187 LEU 189 -1.04642 +186 ALA 188 LYS 190 -0.70247 +187 ASP 193 ALA 195 -1.00612 +188 ASP 193 ALA 196 -0.40594 +189 LYS 194 ALA 196 -1.16906 +190 LYS 194 ILE 197 -0.58617 +191 ALA 195 ILE 197 -1.35749 +192 ALA 195 GLU 198 -0.79641 +193 ALA 196 GLU 198 -1.35906 +194 ALA 196 ALA 199 -0.47263 +195 ILE 197 ALA 199 -0.88021 +196 ILE 197 LYS 200 -0.47346 +197 GLU 198 LYS 200 -1.21493 +198 GLU 198 MET 201 -0.40349 +199 ALA 199 MET 201 -0.87210 +200 ALA 199 GLN 202 -0.39378 +201 LYS 200 GLN 202 -1.50336 +202 LYS 200 GLU 203 -0.52452 +203 MET 201 GLU 203 -1.20767 +204 MET 201 LEU 204 -0.56022 +205 GLN 202 LEU 204 -1.66419 +206 GLN 202 ALA 205 -0.78158 +207 GLU 203 ALA 205 -1.38046 +208 GLU 203 GLN 206 -0.38337 +209 LEU 204 GLN 206 -0.89568 +210 LEU 204 VAL 207 -0.34902 +211 ALA 205 VAL 207 -0.64340 +212 SER 208 LYS 210 -0.94411 +213 SER 208 LEU 211 -0.40110 +214 GLN 209 LEU 211 -0.89401 +215 GLN 209 MET 212 -0.36786 +216 LYS 210 MET 212 -1.16919 +217 LYS 210 GLU 213 -0.49223 +218 LEU 211 GLU 213 -1.35105 +219 LEU 211 ILE 214 -0.71520 +220 MET 212 ILE 214 -1.30197 +221 MET 212 ALA 215 -0.62393 +222 GLU 213 ALA 215 -1.05366 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.54500 + 2 VAL 7 THR 29 -0.59711 + 3 PRO 9 LYS 27 -0.38094 + 4 LEU 10 ALA 26 -0.42589 + 5 LEU 10 GLY 56 -0.30208 + 6 SER 11 ILE 25 -0.74481 + 7 SER 11 GLN 55 -0.88177 + 8 LEU 12 THR 23 -0.49416 + 9 LEU 12 LEU 54 -0.68798 + 10 GLY 13 THR 22 -0.41290 + 11 GLY 13 VAL 53 -0.57025 + 12 ILE 14 MET 21 -0.42269 + 13 GLU 15 VAL 20 -0.82862 + 14 THR 16 GLY 18 -1.28589 + 15 THR 16 LEU 221 -0.30665 + 16 GLY 19 ARG 60 -0.66643 + 17 VAL 20 LYS 59 -0.44431 + 18 ALA 26 ASN 28 -0.51542 + 19 PRO 32 ILE 91 -0.37910 + 20 THR 33 ASP 90 -0.48210 + 21 LYS 34 PHE 89 -0.46302 + 22 HIS 35 THR 88 -0.45646 + 23 SER 36 VAL 87 -0.39547 + 24 PHE 39 ARG 219 -0.78541 + 25 THR 41 ARG 80 -0.30107 + 26 THR 41 LEU 220 -0.32738 + 27 GLU 43 ASN 45 -0.75796 + 28 GLU 43 PRO 79 -0.52975 + 29 ASP 44 ALA 78 -0.30379 + 30 SER 47 GLY 74 -0.36551 + 31 ALA 48 LEU 72 -0.44884 + 32 VAL 49 THR 223 -0.81453 + 33 SER 50 PHE 70 -0.76708 + 34 ILE 51 GLN 69 -0.99224 + 35 HIS 52 GLY 68 -0.62714 + 36 VAL 53 SER 66 -0.86018 + 37 LEU 54 LYS 65 -0.54428 + 38 GLN 55 ASN 64 -0.31287 + 39 ARG 60 ALA 62 -0.93126 + 40 ALA 61 ASP 63 -0.87442 + 41 ILE 85 ALA 101 -0.46766 + 42 PHE 89 HIS 98 -0.42349 + 43 ASP 90 LEU 97 -0.63535 + 44 ILE 91 GLY 95 -0.45706 + 45 ASP 92 ASP 94 -0.85974 + 46 ILE 96 ILE 114 -0.33986 + 47 LEU 97 THR 113 -0.57570 + 48 HIS 98 ILE 112 -0.59418 + 49 VAL 99 LYS 111 -0.45779 + 50 SER 100 GLN 110 -0.52972 + 51 ALA 101 LYS 108 -0.31378 + 52 LYS 102 GLY 107 -0.48711 + 53 ASP 103 ASN 105 -0.69857 + 54 LYS 115 SER 117 -0.89180 + 55 LEU 120 GLU 124 -0.42483 + 56 ASN 121 ASP 123 -1.05978 + 57 ASN 121 GLU 124 -0.58019 + 58 GLU 122 GLU 124 -1.38627 + 59 GLU 122 ILE 125 -0.54959 + 60 ASP 123 ILE 125 -1.17571 + 61 ASP 123 GLN 126 -0.52634 + 62 GLU 124 GLN 126 -1.62489 + 63 GLU 124 LYS 127 -0.69267 + 64 ILE 125 LYS 127 -1.45899 + 65 ILE 125 MET 128 -0.40009 + 66 GLN 126 MET 128 -1.12240 + 67 GLN 126 VAL 129 -0.60289 + 68 LYS 127 VAL 129 -1.50317 + 69 LYS 127 ARG 130 -0.47866 + 70 MET 128 ARG 130 -0.73936 + 71 MET 128 ASP 131 -0.39647 + 72 VAL 129 ASP 131 -1.03638 + 73 ARG 130 ALA 132 -0.59866 + 74 ARG 130 GLU 133 -0.31064 + 75 ASP 131 GLU 133 -1.43252 + 76 ASP 131 ALA 134 -0.44781 + 77 ALA 132 ALA 134 -0.90947 + 78 ALA 132 ASN 135 -0.52766 + 79 GLU 133 ASN 135 -1.24176 + 80 ASN 135 GLU 137 -1.39352 + 81 ASN 135 ALA 138 -0.53768 + 82 ALA 136 ALA 138 -1.04760 + 83 ALA 136 ASP 139 -0.51244 + 84 GLU 137 ASP 139 -1.61978 + 85 GLU 137 ARG 140 -0.58614 + 86 ALA 138 ARG 140 -1.26285 + 87 ALA 138 LYS 141 -0.60314 + 88 ASP 139 LYS 141 -1.23289 + 89 ASP 139 PHE 142 -0.44670 + 90 ARG 140 PHE 142 -0.80037 + 91 ARG 140 GLU 143 -0.50285 + 92 LYS 141 GLU 143 -1.55699 + 93 LYS 141 GLU 144 -0.41267 + 94 PHE 142 GLU 144 -0.83024 + 95 PHE 142 LEU 145 -0.37249 + 96 GLU 143 LEU 145 -1.35377 + 97 GLU 143 VAL 146 -0.39030 + 98 GLU 144 VAL 146 -0.76567 + 99 GLU 144 GLN 147 -0.35223 +100 LEU 145 GLN 147 -1.03668 +101 LEU 145 THR 148 -0.38171 +102 VAL 146 THR 148 -0.73775 +103 VAL 146 ARG 149 -0.47235 +104 GLN 147 ARG 149 -1.23989 +105 GLN 147 ASN 150 -0.45329 +106 THR 148 ASN 150 -0.92888 +107 THR 148 GLN 151 -0.33880 +108 ARG 149 GLN 151 -1.40629 +109 ARG 149 GLY 152 -0.45844 +110 ASN 150 GLY 152 -1.01351 +111 ASN 150 ASP 153 -0.34980 +112 GLN 151 ASP 153 -1.16219 +113 GLN 151 HIS 154 -0.57347 +114 GLY 152 HIS 154 -1.73465 +115 GLY 152 LEU 155 -0.78982 +116 ASP 153 LEU 155 -1.34735 +117 ASP 153 LEU 156 -0.60583 +118 HIS 154 LEU 156 -1.10692 +119 HIS 154 HIS 157 -0.57217 +120 LEU 155 HIS 157 -1.00830 +121 LEU 155 SER 158 -0.48143 +122 LEU 156 SER 158 -0.88168 +123 LEU 156 THR 159 -0.47245 +124 HIS 157 THR 159 -0.94275 +125 SER 158 ARG 160 -0.57866 +126 SER 158 LYS 161 -0.39983 +127 THR 159 LYS 161 -1.34799 +128 THR 159 GLN 162 -0.34580 +129 ARG 160 GLN 162 -0.55790 +130 LYS 161 VAL 163 -1.30182 +131 LYS 161 GLU 164 -0.43677 +132 GLN 162 GLU 164 -0.98489 +133 GLN 162 GLU 165 -0.39561 +134 VAL 163 GLU 165 -1.27394 +135 VAL 163 ALA 166 -0.43974 +136 GLU 164 ALA 166 -1.14762 +137 ALA 166 ASP 168 -1.00983 +138 ALA 166 LYS 169 -0.48627 +139 GLY 167 LYS 169 -0.68488 +140 PRO 171 ASP 173 -1.20077 +141 PRO 171 ASP 174 -0.62816 +142 ALA 172 ASP 174 -1.37832 +143 ALA 172 LYS 175 -0.46719 +144 ASP 173 LYS 175 -0.85822 +145 ASP 174 THR 176 -0.80745 +146 ASP 174 ALA 177 -0.32943 +147 LYS 175 ALA 177 -0.90123 +148 LYS 175 ILE 178 -0.42972 +149 THR 176 ILE 178 -1.02390 +150 THR 176 GLU 179 -0.37739 +151 ALA 177 GLU 179 -0.92582 +152 ALA 177 SER 180 -0.48609 +153 ILE 178 SER 180 -1.30243 +154 ILE 178 ALA 181 -0.59422 +155 GLU 179 ALA 181 -1.09060 +156 GLU 179 LEU 182 -0.45185 +157 SER 180 LEU 182 -1.09083 +158 SER 180 THR 183 -0.44502 +159 ALA 181 THR 183 -1.10041 +160 ALA 181 ALA 184 -0.48957 +161 LEU 182 ALA 184 -1.14780 +162 LEU 182 LEU 185 -0.49513 +163 THR 183 LEU 185 -1.15262 +164 THR 183 GLU 186 -0.44232 +165 ALA 184 GLU 186 -1.13111 +166 ALA 184 THR 187 -0.59170 +167 LEU 185 THR 187 -1.38341 +168 LEU 185 ALA 188 -0.58530 +169 GLU 186 ALA 188 -1.13582 +170 GLU 186 LEU 189 -0.37252 +171 THR 187 LEU 189 -1.04642 +172 ALA 188 LYS 190 -0.70247 +173 ASP 193 ALA 195 -1.00612 +174 ASP 193 ALA 196 -0.40594 +175 LYS 194 ALA 196 -1.16906 +176 LYS 194 ILE 197 -0.58617 +177 ALA 195 ILE 197 -1.35749 +178 ALA 195 GLU 198 -0.79641 +179 ALA 196 GLU 198 -1.35906 +180 ALA 196 ALA 199 -0.47263 +181 ILE 197 ALA 199 -0.88021 +182 ILE 197 LYS 200 -0.47346 +183 GLU 198 LYS 200 -1.21493 +184 GLU 198 MET 201 -0.40349 +185 ALA 199 MET 201 -0.87210 +186 ALA 199 GLN 202 -0.39378 +187 LYS 200 GLN 202 -1.50336 +188 LYS 200 GLU 203 -0.52452 +189 MET 201 GLU 203 -1.20767 +190 MET 201 LEU 204 -0.56022 +191 GLN 202 LEU 204 -1.66419 +192 GLN 202 ALA 205 -0.78158 +193 GLU 203 ALA 205 -1.38046 +194 GLU 203 GLN 206 -0.38337 +195 LEU 204 GLN 206 -0.89568 +196 LEU 204 VAL 207 -0.34902 +197 ALA 205 VAL 207 -0.64340 +198 SER 208 LYS 210 -0.94411 +199 SER 208 LEU 211 -0.40110 +200 GLN 209 LEU 211 -0.89401 +201 GLN 209 MET 212 -0.36786 +202 LYS 210 MET 212 -1.16919 +203 LYS 210 GLU 213 -0.49223 +204 LEU 211 GLU 213 -1.35105 +205 LEU 211 ILE 214 -0.71520 +206 MET 212 ILE 214 -1.30197 +207 MET 212 ALA 215 -0.62393 +208 GLU 213 ALA 215 -1.05366 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.362104836645257 1 + roznica 0.362508772482761 1 + roznica 0.362918952211383 1 + roznica 0.363335011902490 1 + roznica 0.363756585196501 1 + roznica 0.364183304460109 1 + roznica 0.364614801776497 1 + roznica 0.365050709776004 1 + roznica 0.365490662269583 1 + roznica 0.365934294693163 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 ASP 123 ILE 125 +199 ASP 123 GLN 126 +200 ASP 123 LYS 127 +201 GLU 124 GLN 126 +202 GLU 124 LYS 127 +203 ILE 125 LYS 127 +204 ILE 125 MET 128 +205 GLN 126 MET 128 +206 GLN 126 VAL 129 +207 GLN 126 ARG 130 +208 LYS 127 VAL 129 +209 LYS 127 ARG 130 +210 LYS 127 ASP 131 +211 MET 128 ARG 130 +212 MET 128 ASP 131 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 ALA 181 LEU 185 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 THR 183 THR 187 +334 ALA 184 GLU 186 +335 ALA 184 THR 187 +336 ALA 184 ALA 188 +337 LEU 185 THR 187 +338 LEU 185 ALA 188 +339 GLU 186 ALA 188 +340 GLU 186 LEU 189 +341 THR 187 LEU 189 +342 THR 187 LYS 190 +343 ALA 188 LYS 190 +344 LEU 189 GLY 191 +345 GLY 191 ASP 193 +346 GLU 192 LYS 194 +347 ASP 193 ALA 195 +348 ASP 193 ALA 196 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 195 ALA 199 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ALA 196 LYS 200 +358 ILE 197 ALA 199 +359 ILE 197 LYS 200 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 ALA 205 SER 208 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.877044966012 + VDW energy between peptide-group centers: -391.904494258604 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.54105 + 2 VAL 7 ASN 28 -0.57251 + 3 VAL 7 THR 29 -0.59932 + 4 PRO 9 LYS 27 -0.37769 + 5 LEU 10 ALA 26 -0.42396 + 6 LEU 10 GLN 55 -0.50502 + 7 LEU 10 GLY 56 -0.30080 + 8 SER 11 ILE 25 -0.74033 + 9 SER 11 GLN 55 -0.87656 + 10 LEU 12 THR 23 -0.49469 + 11 LEU 12 LEU 24 -0.39704 + 12 LEU 12 LEU 54 -0.68534 + 13 GLY 13 MET 21 -0.32724 + 14 GLY 13 THR 22 -0.41986 + 15 GLY 13 VAL 53 -0.56691 + 16 ILE 14 MET 21 -0.42695 + 17 GLU 15 GLY 19 -0.46061 + 18 GLU 15 VAL 20 -0.82371 + 19 THR 16 GLY 18 -1.28911 + 20 THR 16 LEU 221 -0.30438 + 21 GLY 19 ARG 60 -0.66449 + 22 VAL 20 LYS 59 -0.44826 + 23 VAL 20 ARG 60 -0.59860 + 24 ALA 26 ASN 28 -0.51953 + 25 PRO 32 ILE 91 -0.37580 + 26 THR 33 ASP 90 -0.48260 + 27 LYS 34 THR 88 -0.32202 + 28 LYS 34 PHE 89 -0.45939 + 29 HIS 35 THR 88 -0.45247 + 30 SER 36 VAL 87 -0.39426 + 31 PHE 39 ARG 219 -0.78469 + 32 SER 40 LEU 220 -0.32891 + 33 THR 41 ARG 80 -0.30163 + 34 THR 41 LEU 220 -0.33105 + 35 GLU 43 ASN 45 -0.74515 + 36 GLU 43 PRO 79 -0.56471 + 37 ASP 44 ALA 78 -0.30579 + 38 SER 47 ASP 73 -0.33643 + 39 SER 47 GLY 74 -0.36423 + 40 ALA 48 LEU 72 -0.44988 + 41 VAL 49 THR 223 -0.82058 + 42 SER 50 PHE 70 -0.76609 + 43 ILE 51 GLN 69 -0.99682 + 44 HIS 52 GLY 68 -0.63269 + 45 VAL 53 SER 66 -0.86356 + 46 LEU 54 ASN 64 -0.32023 + 47 LEU 54 LYS 65 -0.54338 + 48 GLN 55 ASN 64 -0.31432 + 49 ARG 60 ALA 62 -0.93778 + 50 ALA 61 ASP 63 -0.87275 + 51 ILE 85 ALA 101 -0.46168 + 52 ILE 85 LYS 102 -0.30348 + 53 GLU 86 ALA 101 -0.32882 + 54 PHE 89 HIS 98 -0.42335 + 55 ASP 90 LEU 97 -0.62882 + 56 ILE 91 GLY 95 -0.45639 + 57 ILE 91 ILE 96 -0.44229 + 58 ASP 92 ASP 94 -0.85922 + 59 ILE 96 ILE 114 -0.34007 + 60 LEU 97 THR 113 -0.58114 + 61 HIS 98 ILE 112 -0.59699 + 62 VAL 99 LYS 111 -0.46130 + 63 SER 100 GLU 109 -0.38007 + 64 SER 100 GLN 110 -0.53916 + 65 ALA 101 LYS 108 -0.31327 + 66 ALA 101 GLU 109 -0.30087 + 67 LYS 102 GLY 107 -0.48128 + 68 ASP 103 ASN 105 -0.70350 + 69 LYS 115 SER 117 -0.88891 + 70 LEU 120 GLU 124 -0.43004 + 71 ASN 121 ASP 123 -1.07877 + 72 ASN 121 GLU 124 -0.61173 + 73 GLU 122 GLU 124 -1.48095 + 74 GLU 122 ILE 125 -0.56130 + 75 ASP 123 ILE 125 -1.14334 + 76 ASP 123 GLN 126 -0.51417 + 77 GLU 124 GLN 126 -1.59179 + 78 GLU 124 LYS 127 -0.69313 + 79 ILE 125 LYS 127 -1.51303 + 80 ILE 125 MET 128 -0.40384 + 81 GLN 126 MET 128 -1.15492 + 82 GLN 126 VAL 129 -0.61363 + 83 LYS 127 VAL 129 -1.49276 + 84 LYS 127 ARG 130 -0.47350 + 85 MET 128 ARG 130 -0.73177 + 86 MET 128 ASP 131 -0.39346 + 87 VAL 129 ASP 131 -1.04269 + 88 ARG 130 ALA 132 -0.57745 + 89 ASP 131 GLU 133 -1.40324 + 90 ASP 131 ALA 134 -0.44735 + 91 ALA 132 ALA 134 -0.91406 + 92 ALA 132 ASN 135 -0.55671 + 93 GLU 133 ASN 135 -1.33920 + 94 ASN 135 GLU 137 -1.34570 + 95 ASN 135 ALA 138 -0.52595 + 96 ALA 136 ALA 138 -1.04917 + 97 ALA 136 ASP 139 -0.51589 + 98 GLU 137 ASP 139 -1.68525 + 99 GLU 137 ARG 140 -0.59706 +100 ALA 138 ARG 140 -1.24229 +101 ALA 138 LYS 141 -0.60369 +102 ASP 139 LYS 141 -1.23067 +103 ASP 139 PHE 142 -0.43330 +104 ARG 140 PHE 142 -0.77783 +105 ARG 140 GLU 143 -0.49691 +106 LYS 141 GLU 143 -1.54635 +107 LYS 141 GLU 144 -0.41294 +108 PHE 142 GLU 144 -0.83733 +109 PHE 142 LEU 145 -0.37534 +110 GLU 143 LEU 145 -1.39435 +111 GLU 143 VAL 146 -0.39672 +112 GLU 144 VAL 146 -0.75943 +113 GLU 144 GLN 147 -0.35413 +114 LEU 145 GLN 147 -1.04904 +115 LEU 145 THR 148 -0.37530 +116 VAL 146 THR 148 -0.72146 +117 VAL 146 ARG 149 -0.46616 +118 GLN 147 ARG 149 -1.23537 +119 GLN 147 ASN 150 -0.45139 +120 THR 148 ASN 150 -0.92548 +121 THR 148 GLN 151 -0.33802 +122 ARG 149 GLN 151 -1.43803 +123 ARG 149 GLY 152 -0.46495 +124 ASN 150 GLY 152 -1.01130 +125 ASN 150 ASP 153 -0.34689 +126 GLN 151 ASP 153 -1.14648 +127 GLN 151 HIS 154 -0.57165 +128 GLY 152 HIS 154 -1.74247 +129 GLY 152 LEU 155 -0.79553 +130 ASP 153 LEU 155 -1.35508 +131 ASP 153 LEU 156 -0.61409 +132 HIS 154 LEU 156 -1.11809 +133 HIS 154 HIS 157 -0.57186 +134 LEU 155 HIS 157 -1.00281 +135 LEU 155 SER 158 -0.47602 +136 LEU 156 SER 158 -0.87980 +137 LEU 156 THR 159 -0.47423 +138 HIS 157 THR 159 -0.94103 +139 SER 158 ARG 160 -0.56428 +140 SER 158 LYS 161 -0.39435 +141 THR 159 LYS 161 -1.35169 +142 THR 159 GLN 162 -0.34825 +143 ARG 160 GLN 162 -0.56016 +144 LYS 161 VAL 163 -1.33572 +145 LYS 161 GLU 164 -0.44030 +146 GLN 162 GLU 164 -0.96666 +147 GLN 162 GLU 165 -0.38774 +148 VAL 163 GLU 165 -1.25864 +149 VAL 163 ALA 166 -0.43783 +150 GLU 164 ALA 166 -1.18205 +151 ALA 166 ASP 168 -1.00964 +152 ALA 166 LYS 169 -0.48481 +153 GLY 167 LYS 169 -0.68471 +154 PRO 171 ASP 173 -1.19551 +155 PRO 171 ASP 174 -0.62648 +156 ALA 172 ASP 174 -1.37374 +157 ALA 172 LYS 175 -0.46520 +158 ASP 173 LYS 175 -0.85606 +159 ASP 174 THR 176 -0.81242 +160 ASP 174 ALA 177 -0.32918 +161 LYS 175 ALA 177 -0.90247 +162 LYS 175 ILE 178 -0.43147 +163 THR 176 ILE 178 -1.02340 +164 THR 176 GLU 179 -0.37714 +165 ALA 177 GLU 179 -0.93769 +166 ALA 177 SER 180 -0.48738 +167 ILE 178 SER 180 -1.29766 +168 ILE 178 ALA 181 -0.59431 +169 GLU 179 ALA 181 -1.09989 +170 GLU 179 LEU 182 -0.45222 +171 SER 180 LEU 182 -1.10145 +172 SER 180 THR 183 -0.44529 +173 ALA 181 THR 183 -1.09375 +174 ALA 181 ALA 184 -0.48568 +175 LEU 182 ALA 184 -1.14626 +176 LEU 182 LEU 185 -0.49247 +177 THR 183 LEU 185 -1.14266 +178 THR 183 GLU 186 -0.44241 +179 ALA 184 GLU 186 -1.13682 +180 ALA 184 THR 187 -0.59252 +181 LEU 185 THR 187 -1.37715 +182 LEU 185 ALA 188 -0.58387 +183 GLU 186 ALA 188 -1.12983 +184 GLU 186 LEU 189 -0.37400 +185 THR 187 LEU 189 -1.05282 +186 ALA 188 LYS 190 -0.70123 +187 ASP 193 ALA 195 -0.99959 +188 ASP 193 ALA 196 -0.40341 +189 LYS 194 ALA 196 -1.16188 +190 LYS 194 ILE 197 -0.58863 +191 ALA 195 ILE 197 -1.36203 +192 ALA 195 GLU 198 -0.80217 +193 ALA 196 GLU 198 -1.36357 +194 ALA 196 ALA 199 -0.47595 +195 ILE 197 ALA 199 -0.87817 +196 ILE 197 LYS 200 -0.47430 +197 GLU 198 LYS 200 -1.21735 +198 GLU 198 MET 201 -0.40396 +199 ALA 199 MET 201 -0.86996 +200 ALA 199 GLN 202 -0.39371 +201 LYS 200 GLN 202 -1.50524 +202 LYS 200 GLU 203 -0.52319 +203 MET 201 GLU 203 -1.19708 +204 MET 201 LEU 204 -0.55991 +205 GLN 202 LEU 204 -1.65809 +206 GLN 202 ALA 205 -0.78860 +207 GLU 203 ALA 205 -1.39728 +208 GLU 203 GLN 206 -0.38549 +209 LEU 204 GLN 206 -0.88837 +210 LEU 204 VAL 207 -0.34777 +211 ALA 205 VAL 207 -0.64166 +212 SER 208 LYS 210 -0.95035 +213 SER 208 LEU 211 -0.40136 +214 GLN 209 LEU 211 -0.88825 +215 GLN 209 MET 212 -0.36883 +216 LYS 210 MET 212 -1.18648 +217 LYS 210 GLU 213 -0.49783 +218 LEU 211 GLU 213 -1.35493 +219 LEU 211 ILE 214 -0.72348 +220 MET 212 ILE 214 -1.31084 +221 MET 212 ALA 215 -0.62383 +222 GLU 213 ALA 215 -1.04580 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.54105 + 2 VAL 7 THR 29 -0.59932 + 3 PRO 9 LYS 27 -0.37769 + 4 LEU 10 ALA 26 -0.42396 + 5 LEU 10 GLY 56 -0.30080 + 6 SER 11 ILE 25 -0.74033 + 7 SER 11 GLN 55 -0.87656 + 8 LEU 12 THR 23 -0.49469 + 9 LEU 12 LEU 54 -0.68534 + 10 GLY 13 THR 22 -0.41986 + 11 GLY 13 VAL 53 -0.56691 + 12 ILE 14 MET 21 -0.42695 + 13 GLU 15 VAL 20 -0.82371 + 14 THR 16 GLY 18 -1.28911 + 15 THR 16 LEU 221 -0.30438 + 16 GLY 19 ARG 60 -0.66449 + 17 VAL 20 LYS 59 -0.44826 + 18 ALA 26 ASN 28 -0.51953 + 19 PRO 32 ILE 91 -0.37580 + 20 THR 33 ASP 90 -0.48260 + 21 LYS 34 PHE 89 -0.45939 + 22 HIS 35 THR 88 -0.45247 + 23 SER 36 VAL 87 -0.39426 + 24 PHE 39 ARG 219 -0.78469 + 25 THR 41 ARG 80 -0.30163 + 26 THR 41 LEU 220 -0.33105 + 27 GLU 43 ASN 45 -0.74515 + 28 GLU 43 PRO 79 -0.56471 + 29 ASP 44 ALA 78 -0.30579 + 30 SER 47 GLY 74 -0.36423 + 31 ALA 48 LEU 72 -0.44988 + 32 VAL 49 THR 223 -0.82058 + 33 SER 50 PHE 70 -0.76609 + 34 ILE 51 GLN 69 -0.99682 + 35 HIS 52 GLY 68 -0.63269 + 36 VAL 53 SER 66 -0.86356 + 37 LEU 54 LYS 65 -0.54338 + 38 GLN 55 ASN 64 -0.31432 + 39 ARG 60 ALA 62 -0.93778 + 40 ALA 61 ASP 63 -0.87275 + 41 ILE 85 ALA 101 -0.46168 + 42 PHE 89 HIS 98 -0.42335 + 43 ASP 90 LEU 97 -0.62882 + 44 ILE 91 GLY 95 -0.45639 + 45 ASP 92 ASP 94 -0.85922 + 46 ILE 96 ILE 114 -0.34007 + 47 LEU 97 THR 113 -0.58114 + 48 HIS 98 ILE 112 -0.59699 + 49 VAL 99 LYS 111 -0.46130 + 50 SER 100 GLN 110 -0.53916 + 51 ALA 101 LYS 108 -0.31327 + 52 LYS 102 GLY 107 -0.48128 + 53 ASP 103 ASN 105 -0.70350 + 54 LYS 115 SER 117 -0.88891 + 55 LEU 120 GLU 124 -0.43004 + 56 ASN 121 ASP 123 -1.07877 + 57 ASN 121 GLU 124 -0.61173 + 58 GLU 122 GLU 124 -1.48095 + 59 GLU 122 ILE 125 -0.56130 + 60 ASP 123 ILE 125 -1.14334 + 61 ASP 123 GLN 126 -0.51417 + 62 GLU 124 GLN 126 -1.59179 + 63 GLU 124 LYS 127 -0.69313 + 64 ILE 125 LYS 127 -1.51303 + 65 ILE 125 MET 128 -0.40384 + 66 GLN 126 MET 128 -1.15492 + 67 GLN 126 VAL 129 -0.61363 + 68 LYS 127 VAL 129 -1.49276 + 69 LYS 127 ARG 130 -0.47350 + 70 MET 128 ARG 130 -0.73177 + 71 MET 128 ASP 131 -0.39346 + 72 VAL 129 ASP 131 -1.04269 + 73 ARG 130 ALA 132 -0.57745 + 74 ASP 131 GLU 133 -1.40324 + 75 ASP 131 ALA 134 -0.44735 + 76 ALA 132 ALA 134 -0.91406 + 77 ALA 132 ASN 135 -0.55671 + 78 GLU 133 ASN 135 -1.33920 + 79 ASN 135 GLU 137 -1.34570 + 80 ASN 135 ALA 138 -0.52595 + 81 ALA 136 ALA 138 -1.04917 + 82 ALA 136 ASP 139 -0.51589 + 83 GLU 137 ASP 139 -1.68525 + 84 GLU 137 ARG 140 -0.59706 + 85 ALA 138 ARG 140 -1.24229 + 86 ALA 138 LYS 141 -0.60369 + 87 ASP 139 LYS 141 -1.23067 + 88 ASP 139 PHE 142 -0.43330 + 89 ARG 140 PHE 142 -0.77783 + 90 ARG 140 GLU 143 -0.49691 + 91 LYS 141 GLU 143 -1.54635 + 92 LYS 141 GLU 144 -0.41294 + 93 PHE 142 GLU 144 -0.83733 + 94 PHE 142 LEU 145 -0.37534 + 95 GLU 143 LEU 145 -1.39435 + 96 GLU 143 VAL 146 -0.39672 + 97 GLU 144 VAL 146 -0.75943 + 98 GLU 144 GLN 147 -0.35413 + 99 LEU 145 GLN 147 -1.04904 +100 LEU 145 THR 148 -0.37530 +101 VAL 146 THR 148 -0.72146 +102 VAL 146 ARG 149 -0.46616 +103 GLN 147 ARG 149 -1.23537 +104 GLN 147 ASN 150 -0.45139 +105 THR 148 ASN 150 -0.92548 +106 THR 148 GLN 151 -0.33802 +107 ARG 149 GLN 151 -1.43803 +108 ARG 149 GLY 152 -0.46495 +109 ASN 150 GLY 152 -1.01130 +110 ASN 150 ASP 153 -0.34689 +111 GLN 151 ASP 153 -1.14648 +112 GLN 151 HIS 154 -0.57165 +113 GLY 152 HIS 154 -1.74247 +114 GLY 152 LEU 155 -0.79553 +115 ASP 153 LEU 155 -1.35508 +116 ASP 153 LEU 156 -0.61409 +117 HIS 154 LEU 156 -1.11809 +118 HIS 154 HIS 157 -0.57186 +119 LEU 155 HIS 157 -1.00281 +120 LEU 155 SER 158 -0.47602 +121 LEU 156 SER 158 -0.87980 +122 LEU 156 THR 159 -0.47423 +123 HIS 157 THR 159 -0.94103 +124 SER 158 ARG 160 -0.56428 +125 SER 158 LYS 161 -0.39435 +126 THR 159 LYS 161 -1.35169 +127 THR 159 GLN 162 -0.34825 +128 ARG 160 GLN 162 -0.56016 +129 LYS 161 VAL 163 -1.33572 +130 LYS 161 GLU 164 -0.44030 +131 GLN 162 GLU 164 -0.96666 +132 GLN 162 GLU 165 -0.38774 +133 VAL 163 GLU 165 -1.25864 +134 VAL 163 ALA 166 -0.43783 +135 GLU 164 ALA 166 -1.18205 +136 ALA 166 ASP 168 -1.00964 +137 ALA 166 LYS 169 -0.48481 +138 GLY 167 LYS 169 -0.68471 +139 PRO 171 ASP 173 -1.19551 +140 PRO 171 ASP 174 -0.62648 +141 ALA 172 ASP 174 -1.37374 +142 ALA 172 LYS 175 -0.46520 +143 ASP 173 LYS 175 -0.85606 +144 ASP 174 THR 176 -0.81242 +145 ASP 174 ALA 177 -0.32918 +146 LYS 175 ALA 177 -0.90247 +147 LYS 175 ILE 178 -0.43147 +148 THR 176 ILE 178 -1.02340 +149 THR 176 GLU 179 -0.37714 +150 ALA 177 GLU 179 -0.93769 +151 ALA 177 SER 180 -0.48738 +152 ILE 178 SER 180 -1.29766 +153 ILE 178 ALA 181 -0.59431 +154 GLU 179 ALA 181 -1.09989 +155 GLU 179 LEU 182 -0.45222 +156 SER 180 LEU 182 -1.10145 +157 SER 180 THR 183 -0.44529 +158 ALA 181 THR 183 -1.09375 +159 ALA 181 ALA 184 -0.48568 +160 LEU 182 ALA 184 -1.14626 +161 LEU 182 LEU 185 -0.49247 +162 THR 183 LEU 185 -1.14266 +163 THR 183 GLU 186 -0.44241 +164 ALA 184 GLU 186 -1.13682 +165 ALA 184 THR 187 -0.59252 +166 LEU 185 THR 187 -1.37715 +167 LEU 185 ALA 188 -0.58387 +168 GLU 186 ALA 188 -1.12983 +169 GLU 186 LEU 189 -0.37400 +170 THR 187 LEU 189 -1.05282 +171 ALA 188 LYS 190 -0.70123 +172 ASP 193 ALA 195 -0.99959 +173 ASP 193 ALA 196 -0.40341 +174 LYS 194 ALA 196 -1.16188 +175 LYS 194 ILE 197 -0.58863 +176 ALA 195 ILE 197 -1.36203 +177 ALA 195 GLU 198 -0.80217 +178 ALA 196 GLU 198 -1.36357 +179 ALA 196 ALA 199 -0.47595 +180 ILE 197 ALA 199 -0.87817 +181 ILE 197 LYS 200 -0.47430 +182 GLU 198 LYS 200 -1.21735 +183 GLU 198 MET 201 -0.40396 +184 ALA 199 MET 201 -0.86996 +185 ALA 199 GLN 202 -0.39371 +186 LYS 200 GLN 202 -1.50524 +187 LYS 200 GLU 203 -0.52319 +188 MET 201 GLU 203 -1.19708 +189 MET 201 LEU 204 -0.55991 +190 GLN 202 LEU 204 -1.65809 +191 GLN 202 ALA 205 -0.78860 +192 GLU 203 ALA 205 -1.39728 +193 GLU 203 GLN 206 -0.38549 +194 LEU 204 GLN 206 -0.88837 +195 LEU 204 VAL 207 -0.34777 +196 ALA 205 VAL 207 -0.64166 +197 SER 208 LYS 210 -0.95035 +198 SER 208 LEU 211 -0.40136 +199 GLN 209 LEU 211 -0.88825 +200 GLN 209 MET 212 -0.36883 +201 LYS 210 MET 212 -1.18648 +202 LYS 210 GLU 213 -0.49783 +203 LEU 211 GLU 213 -1.35493 +204 LEU 211 ILE 214 -0.72348 +205 MET 212 ILE 214 -1.31084 +206 MET 212 ALA 215 -0.62383 +207 GLU 213 ALA 215 -1.04580 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.366381189223400 1 + roznica 0.366831040624157 1 + roznica 0.367283490113109 1 + roznica 0.367738180447434 1 + roznica 0.368194755468323 1 + roznica 0.368652859492880 1 + roznica 0.369112136604097 1 + roznica 0.369572229815177 1 + roznica 0.370032780171071 1 + roznica 0.370493425790043 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 ILE 114 ALA 116 +187 LYS 115 SER 117 +188 ALA 116 SER 118 +189 LEU 120 GLU 122 +190 LEU 120 ASP 123 +191 LEU 120 GLU 124 +192 ASN 121 ASP 123 +193 ASN 121 GLU 124 +194 ASN 121 ILE 125 +195 GLU 122 GLU 124 +196 GLU 122 ILE 125 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 ALA 181 LEU 185 +327 LEU 182 ALA 184 +328 LEU 182 LEU 185 +329 THR 183 LEU 185 +330 THR 183 GLU 186 +331 THR 183 THR 187 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ALA 196 LYS 200 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 ILE 197 MET 201 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLN 202 GLN 206 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 ALA 205 SER 208 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.153133075884 + VDW energy between peptide-group centers: -390.875246544802 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.53537 + 2 VAL 7 ASN 28 -0.57273 + 3 VAL 7 THR 29 -0.60082 + 4 PRO 9 LYS 27 -0.37511 + 5 LEU 10 ALA 26 -0.42207 + 6 LEU 10 GLN 55 -0.50213 + 7 SER 11 ILE 25 -0.73594 + 8 SER 11 GLN 55 -0.87283 + 9 LEU 12 THR 23 -0.49482 + 10 LEU 12 LEU 24 -0.39533 + 11 LEU 12 LEU 54 -0.68149 + 12 GLY 13 MET 21 -0.33238 + 13 GLY 13 THR 22 -0.42795 + 14 GLY 13 VAL 53 -0.56506 + 15 ILE 14 MET 21 -0.43161 + 16 GLU 15 GLY 19 -0.45809 + 17 GLU 15 VAL 20 -0.81949 + 18 THR 16 GLY 18 -1.28583 + 19 THR 16 LEU 221 -0.30271 + 20 GLY 19 ARG 60 -0.65975 + 21 VAL 20 LYS 59 -0.45131 + 22 VAL 20 ARG 60 -0.59426 + 23 ALA 26 ASN 28 -0.52225 + 24 PRO 32 ILE 91 -0.37255 + 25 THR 33 ASP 90 -0.48292 + 26 LYS 34 THR 88 -0.31974 + 27 LYS 34 PHE 89 -0.45632 + 28 HIS 35 THR 88 -0.44845 + 29 SER 36 VAL 87 -0.39344 + 30 PHE 39 ARG 219 -0.78355 + 31 SER 40 LEU 220 -0.33137 + 32 THR 41 ARG 80 -0.30166 + 33 THR 41 LEU 220 -0.33492 + 34 GLU 43 ASN 45 -0.73621 + 35 GLU 43 PRO 79 -0.60083 + 36 ASP 44 ALA 78 -0.30799 + 37 SER 47 ASP 73 -0.33402 + 38 SER 47 GLY 74 -0.36279 + 39 ALA 48 LEU 72 -0.45158 + 40 VAL 49 THR 223 -0.82482 + 41 SER 50 PHE 70 -0.76646 + 42 ILE 51 GLN 69 -1.00083 + 43 HIS 52 GLY 68 -0.63713 + 44 VAL 53 SER 66 -0.86516 + 45 LEU 54 ASN 64 -0.32160 + 46 LEU 54 LYS 65 -0.54127 + 47 GLN 55 ASN 64 -0.31594 + 48 ARG 60 ALA 62 -0.94527 + 49 ALA 61 ASP 63 -0.87096 + 50 ILE 85 ALA 101 -0.45712 + 51 ILE 85 LYS 102 -0.30401 + 52 GLU 86 ALA 101 -0.32982 + 53 PHE 89 HIS 98 -0.42233 + 54 ASP 90 LEU 97 -0.62287 + 55 ILE 91 GLY 95 -0.45626 + 56 ILE 91 ILE 96 -0.44406 + 57 ASP 92 ASP 94 -0.86032 + 58 ILE 96 ILE 114 -0.34031 + 59 LEU 97 THR 113 -0.58659 + 60 HIS 98 ILE 112 -0.59924 + 61 VAL 99 LYS 111 -0.46579 + 62 SER 100 GLU 109 -0.38370 + 63 SER 100 GLN 110 -0.54768 + 64 ALA 101 LYS 108 -0.31315 + 65 ALA 101 GLU 109 -0.30330 + 66 LYS 102 GLY 107 -0.47561 + 67 ASP 103 ASN 105 -0.71145 + 68 LYS 115 SER 117 -0.88713 + 69 LEU 120 GLU 124 -0.43499 + 70 ASN 121 ASP 123 -1.09445 + 71 ASN 121 GLU 124 -0.64515 + 72 GLU 122 GLU 124 -1.58164 + 73 GLU 122 ILE 125 -0.57382 + 74 ASP 123 ILE 125 -1.11170 + 75 ASP 123 GLN 126 -0.50206 + 76 GLU 124 GLN 126 -1.55316 + 77 GLU 124 LYS 127 -0.69379 + 78 ILE 125 LYS 127 -1.56581 + 79 ILE 125 MET 128 -0.40754 + 80 GLN 126 MET 128 -1.18836 + 81 GLN 126 VAL 129 -0.62334 + 82 LYS 127 VAL 129 -1.46631 + 83 LYS 127 ARG 130 -0.46665 + 84 MET 128 ARG 130 -0.72339 + 85 MET 128 ASP 131 -0.39166 + 86 VAL 129 ASP 131 -1.04885 + 87 ARG 130 ALA 132 -0.55815 + 88 ASP 131 GLU 133 -1.36008 + 89 ASP 131 ALA 134 -0.44422 + 90 ALA 132 ALA 134 -0.91343 + 91 ALA 132 ASN 135 -0.58867 + 92 GLU 133 ASN 135 -1.45517 + 93 ASN 135 GLU 137 -1.28689 + 94 ASN 135 ALA 138 -0.51285 + 95 ALA 136 ALA 138 -1.05154 + 96 ALA 136 ASP 139 -0.51953 + 97 GLU 137 ASP 139 -1.75380 + 98 GLU 137 ARG 140 -0.60860 + 99 ALA 138 ARG 140 -1.22283 +100 ALA 138 LYS 141 -0.60438 +101 ASP 139 LYS 141 -1.22624 +102 ASP 139 PHE 142 -0.42065 +103 ARG 140 PHE 142 -0.75884 +104 ARG 140 GLU 143 -0.49043 +105 LYS 141 GLU 143 -1.52363 +106 LYS 141 GLU 144 -0.41275 +107 PHE 142 GLU 144 -0.84634 +108 PHE 142 LEU 145 -0.37735 +109 GLU 143 LEU 145 -1.43447 +110 GLU 143 VAL 146 -0.40376 +111 GLU 144 VAL 146 -0.75483 +112 GLU 144 GLN 147 -0.35578 +113 LEU 145 GLN 147 -1.06059 +114 LEU 145 THR 148 -0.36959 +115 VAL 146 THR 148 -0.70797 +116 VAL 146 ARG 149 -0.45999 +117 GLN 147 ARG 149 -1.22697 +118 GLN 147 ASN 150 -0.44894 +119 THR 148 ASN 150 -0.91898 +120 THR 148 GLN 151 -0.33734 +121 ARG 149 GLN 151 -1.47283 +122 ARG 149 GLY 152 -0.47179 +123 ASN 150 GLY 152 -1.00800 +124 ASN 150 ASP 153 -0.34403 +125 GLN 151 ASP 153 -1.12998 +126 GLN 151 HIS 154 -0.56937 +127 GLY 152 HIS 154 -1.75648 +128 GLY 152 LEU 155 -0.80127 +129 ASP 153 LEU 155 -1.36307 +130 ASP 153 LEU 156 -0.62248 +131 HIS 154 LEU 156 -1.13124 +132 HIS 154 HIS 157 -0.57190 +133 LEU 155 HIS 157 -0.99954 +134 LEU 155 SER 158 -0.47117 +135 LEU 156 SER 158 -0.87783 +136 LEU 156 THR 159 -0.47640 +137 HIS 157 THR 159 -0.93845 +138 SER 158 ARG 160 -0.55108 +139 SER 158 LYS 161 -0.38754 +140 THR 159 LYS 161 -1.34333 +141 THR 159 GLN 162 -0.34995 +142 ARG 160 GLN 162 -0.56240 +143 LYS 161 VAL 163 -1.37733 +144 LYS 161 GLU 164 -0.44502 +145 GLN 162 GLU 164 -0.94409 +146 GLN 162 GLU 165 -0.37971 +147 VAL 163 GLU 165 -1.24264 +148 VAL 163 ALA 166 -0.43661 +149 GLU 164 ALA 166 -1.21367 +150 ALA 166 ASP 168 -1.00730 +151 ALA 166 LYS 169 -0.48439 +152 GLY 167 LYS 169 -0.68561 +153 PRO 171 ASP 173 -1.18906 +154 PRO 171 ASP 174 -0.62393 +155 ALA 172 ASP 174 -1.36505 +156 ALA 172 LYS 175 -0.46313 +157 ASP 173 LYS 175 -0.85622 +158 ASP 174 THR 176 -0.81559 +159 ASP 174 ALA 177 -0.32883 +160 LYS 175 ALA 177 -0.90341 +161 LYS 175 ILE 178 -0.43298 +162 THR 176 ILE 178 -1.02336 +163 THR 176 GLU 179 -0.37737 +164 ALA 177 GLU 179 -0.95095 +165 ALA 177 SER 180 -0.48970 +166 ILE 178 SER 180 -1.29378 +167 ILE 178 ALA 181 -0.59440 +168 GLU 179 ALA 181 -1.10698 +169 GLU 179 LEU 182 -0.45169 +170 SER 180 LEU 182 -1.10801 +171 SER 180 THR 183 -0.44558 +172 ALA 181 THR 183 -1.08876 +173 ALA 181 ALA 184 -0.48223 +174 LEU 182 ALA 184 -1.14490 +175 LEU 182 LEU 185 -0.48967 +176 THR 183 LEU 185 -1.13130 +177 THR 183 GLU 186 -0.44267 +178 ALA 184 GLU 186 -1.14431 +179 ALA 184 THR 187 -0.59358 +180 LEU 185 THR 187 -1.37396 +181 LEU 185 ALA 188 -0.58338 +182 GLU 186 ALA 188 -1.12306 +183 GLU 186 LEU 189 -0.37504 +184 THR 187 LEU 189 -1.06110 +185 ALA 188 LYS 190 -0.69927 +186 ASP 193 ALA 195 -0.99614 +187 ASP 193 ALA 196 -0.40128 +188 LYS 194 ALA 196 -1.15413 +189 LYS 194 ILE 197 -0.59038 +190 ALA 195 ILE 197 -1.36533 +191 ALA 195 GLU 198 -0.80892 +192 ALA 196 GLU 198 -1.36960 +193 ALA 196 ALA 199 -0.47960 +194 ILE 197 ALA 199 -0.87784 +195 ILE 197 LYS 200 -0.47404 +196 GLU 198 LYS 200 -1.21115 +197 GLU 198 MET 201 -0.40351 +198 ALA 199 MET 201 -0.87007 +199 ALA 199 GLN 202 -0.39393 +200 LYS 200 GLN 202 -1.51583 +201 LYS 200 GLU 203 -0.52341 +202 MET 201 GLU 203 -1.18696 +203 MET 201 LEU 204 -0.55940 +204 GLN 202 LEU 204 -1.65061 +205 GLN 202 ALA 205 -0.79426 +206 GLU 203 ALA 205 -1.41126 +207 GLU 203 GLN 206 -0.38797 +208 LEU 204 GLN 206 -0.88208 +209 LEU 204 VAL 207 -0.34617 +210 ALA 205 VAL 207 -0.63957 +211 SER 208 LYS 210 -0.95906 +212 SER 208 LEU 211 -0.40244 +213 GLN 209 LEU 211 -0.88187 +214 GLN 209 MET 212 -0.36948 +215 LYS 210 MET 212 -1.20313 +216 LYS 210 GLU 213 -0.50334 +217 LEU 211 GLU 213 -1.35816 +218 LEU 211 ILE 214 -0.73231 +219 MET 212 ILE 214 -1.32040 +220 MET 212 ALA 215 -0.62347 +221 GLU 213 ALA 215 -1.03706 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.53537 + 2 VAL 7 THR 29 -0.60082 + 3 PRO 9 LYS 27 -0.37511 + 4 LEU 10 ALA 26 -0.42207 + 5 SER 11 ILE 25 -0.73594 + 6 SER 11 GLN 55 -0.87283 + 7 LEU 12 THR 23 -0.49482 + 8 LEU 12 LEU 54 -0.68149 + 9 GLY 13 THR 22 -0.42795 + 10 GLY 13 VAL 53 -0.56506 + 11 ILE 14 MET 21 -0.43161 + 12 GLU 15 VAL 20 -0.81949 + 13 THR 16 GLY 18 -1.28583 + 14 THR 16 LEU 221 -0.30271 + 15 GLY 19 ARG 60 -0.65975 + 16 VAL 20 LYS 59 -0.45131 + 17 ALA 26 ASN 28 -0.52225 + 18 PRO 32 ILE 91 -0.37255 + 19 THR 33 ASP 90 -0.48292 + 20 LYS 34 PHE 89 -0.45632 + 21 HIS 35 THR 88 -0.44845 + 22 SER 36 VAL 87 -0.39344 + 23 PHE 39 ARG 219 -0.78355 + 24 THR 41 ARG 80 -0.30166 + 25 THR 41 LEU 220 -0.33492 + 26 GLU 43 ASN 45 -0.73621 + 27 GLU 43 PRO 79 -0.60083 + 28 ASP 44 ALA 78 -0.30799 + 29 SER 47 GLY 74 -0.36279 + 30 ALA 48 LEU 72 -0.45158 + 31 VAL 49 THR 223 -0.82482 + 32 SER 50 PHE 70 -0.76646 + 33 ILE 51 GLN 69 -1.00083 + 34 HIS 52 GLY 68 -0.63713 + 35 VAL 53 SER 66 -0.86516 + 36 LEU 54 LYS 65 -0.54127 + 37 GLN 55 ASN 64 -0.31594 + 38 ARG 60 ALA 62 -0.94527 + 39 ALA 61 ASP 63 -0.87096 + 40 ILE 85 ALA 101 -0.45712 + 41 PHE 89 HIS 98 -0.42233 + 42 ASP 90 LEU 97 -0.62287 + 43 ILE 91 GLY 95 -0.45626 + 44 ASP 92 ASP 94 -0.86032 + 45 ILE 96 ILE 114 -0.34031 + 46 LEU 97 THR 113 -0.58659 + 47 HIS 98 ILE 112 -0.59924 + 48 VAL 99 LYS 111 -0.46579 + 49 SER 100 GLN 110 -0.54768 + 50 ALA 101 LYS 108 -0.31315 + 51 LYS 102 GLY 107 -0.47561 + 52 ASP 103 ASN 105 -0.71145 + 53 LYS 115 SER 117 -0.88713 + 54 LEU 120 GLU 124 -0.43499 + 55 ASN 121 ASP 123 -1.09445 + 56 ASN 121 GLU 124 -0.64515 + 57 GLU 122 GLU 124 -1.58164 + 58 GLU 122 ILE 125 -0.57382 + 59 ASP 123 ILE 125 -1.11170 + 60 ASP 123 GLN 126 -0.50206 + 61 GLU 124 GLN 126 -1.55316 + 62 GLU 124 LYS 127 -0.69379 + 63 ILE 125 LYS 127 -1.56581 + 64 ILE 125 MET 128 -0.40754 + 65 GLN 126 MET 128 -1.18836 + 66 GLN 126 VAL 129 -0.62334 + 67 LYS 127 VAL 129 -1.46631 + 68 LYS 127 ARG 130 -0.46665 + 69 MET 128 ARG 130 -0.72339 + 70 MET 128 ASP 131 -0.39166 + 71 VAL 129 ASP 131 -1.04885 + 72 ARG 130 ALA 132 -0.55815 + 73 ASP 131 GLU 133 -1.36008 + 74 ASP 131 ALA 134 -0.44422 + 75 ALA 132 ALA 134 -0.91343 + 76 ALA 132 ASN 135 -0.58867 + 77 GLU 133 ASN 135 -1.45517 + 78 ASN 135 GLU 137 -1.28689 + 79 ASN 135 ALA 138 -0.51285 + 80 ALA 136 ALA 138 -1.05154 + 81 ALA 136 ASP 139 -0.51953 + 82 GLU 137 ASP 139 -1.75380 + 83 GLU 137 ARG 140 -0.60860 + 84 ALA 138 ARG 140 -1.22283 + 85 ALA 138 LYS 141 -0.60438 + 86 ASP 139 LYS 141 -1.22624 + 87 ASP 139 PHE 142 -0.42065 + 88 ARG 140 PHE 142 -0.75884 + 89 ARG 140 GLU 143 -0.49043 + 90 LYS 141 GLU 143 -1.52363 + 91 LYS 141 GLU 144 -0.41275 + 92 PHE 142 GLU 144 -0.84634 + 93 PHE 142 LEU 145 -0.37735 + 94 GLU 143 LEU 145 -1.43447 + 95 GLU 143 VAL 146 -0.40376 + 96 GLU 144 VAL 146 -0.75483 + 97 GLU 144 GLN 147 -0.35578 + 98 LEU 145 GLN 147 -1.06059 + 99 LEU 145 THR 148 -0.36959 +100 VAL 146 THR 148 -0.70797 +101 VAL 146 ARG 149 -0.45999 +102 GLN 147 ARG 149 -1.22697 +103 GLN 147 ASN 150 -0.44894 +104 THR 148 ASN 150 -0.91898 +105 THR 148 GLN 151 -0.33734 +106 ARG 149 GLN 151 -1.47283 +107 ARG 149 GLY 152 -0.47179 +108 ASN 150 GLY 152 -1.00800 +109 ASN 150 ASP 153 -0.34403 +110 GLN 151 ASP 153 -1.12998 +111 GLN 151 HIS 154 -0.56937 +112 GLY 152 HIS 154 -1.75648 +113 GLY 152 LEU 155 -0.80127 +114 ASP 153 LEU 155 -1.36307 +115 ASP 153 LEU 156 -0.62248 +116 HIS 154 LEU 156 -1.13124 +117 HIS 154 HIS 157 -0.57190 +118 LEU 155 HIS 157 -0.99954 +119 LEU 155 SER 158 -0.47117 +120 LEU 156 SER 158 -0.87783 +121 LEU 156 THR 159 -0.47640 +122 HIS 157 THR 159 -0.93845 +123 SER 158 ARG 160 -0.55108 +124 SER 158 LYS 161 -0.38754 +125 THR 159 LYS 161 -1.34333 +126 THR 159 GLN 162 -0.34995 +127 ARG 160 GLN 162 -0.56240 +128 LYS 161 VAL 163 -1.37733 +129 LYS 161 GLU 164 -0.44502 +130 GLN 162 GLU 164 -0.94409 +131 GLN 162 GLU 165 -0.37971 +132 VAL 163 GLU 165 -1.24264 +133 VAL 163 ALA 166 -0.43661 +134 GLU 164 ALA 166 -1.21367 +135 ALA 166 ASP 168 -1.00730 +136 ALA 166 LYS 169 -0.48439 +137 GLY 167 LYS 169 -0.68561 +138 PRO 171 ASP 173 -1.18906 +139 PRO 171 ASP 174 -0.62393 +140 ALA 172 ASP 174 -1.36505 +141 ALA 172 LYS 175 -0.46313 +142 ASP 173 LYS 175 -0.85622 +143 ASP 174 THR 176 -0.81559 +144 ASP 174 ALA 177 -0.32883 +145 LYS 175 ALA 177 -0.90341 +146 LYS 175 ILE 178 -0.43298 +147 THR 176 ILE 178 -1.02336 +148 THR 176 GLU 179 -0.37737 +149 ALA 177 GLU 179 -0.95095 +150 ALA 177 SER 180 -0.48970 +151 ILE 178 SER 180 -1.29378 +152 ILE 178 ALA 181 -0.59440 +153 GLU 179 ALA 181 -1.10698 +154 GLU 179 LEU 182 -0.45169 +155 SER 180 LEU 182 -1.10801 +156 SER 180 THR 183 -0.44558 +157 ALA 181 THR 183 -1.08876 +158 ALA 181 ALA 184 -0.48223 +159 LEU 182 ALA 184 -1.14490 +160 LEU 182 LEU 185 -0.48967 +161 THR 183 LEU 185 -1.13130 +162 THR 183 GLU 186 -0.44267 +163 ALA 184 GLU 186 -1.14431 +164 ALA 184 THR 187 -0.59358 +165 LEU 185 THR 187 -1.37396 +166 LEU 185 ALA 188 -0.58338 +167 GLU 186 ALA 188 -1.12306 +168 GLU 186 LEU 189 -0.37504 +169 THR 187 LEU 189 -1.06110 +170 ALA 188 LYS 190 -0.69927 +171 ASP 193 ALA 195 -0.99614 +172 ASP 193 ALA 196 -0.40128 +173 LYS 194 ALA 196 -1.15413 +174 LYS 194 ILE 197 -0.59038 +175 ALA 195 ILE 197 -1.36533 +176 ALA 195 GLU 198 -0.80892 +177 ALA 196 GLU 198 -1.36960 +178 ALA 196 ALA 199 -0.47960 +179 ILE 197 ALA 199 -0.87784 +180 ILE 197 LYS 200 -0.47404 +181 GLU 198 LYS 200 -1.21115 +182 GLU 198 MET 201 -0.40351 +183 ALA 199 MET 201 -0.87007 +184 ALA 199 GLN 202 -0.39393 +185 LYS 200 GLN 202 -1.51583 +186 LYS 200 GLU 203 -0.52341 +187 MET 201 GLU 203 -1.18696 +188 MET 201 LEU 204 -0.55940 +189 GLN 202 LEU 204 -1.65061 +190 GLN 202 ALA 205 -0.79426 +191 GLU 203 ALA 205 -1.41126 +192 GLU 203 GLN 206 -0.38797 +193 LEU 204 GLN 206 -0.88208 +194 LEU 204 VAL 207 -0.34617 +195 ALA 205 VAL 207 -0.63957 +196 SER 208 LYS 210 -0.95906 +197 SER 208 LEU 211 -0.40244 +198 GLN 209 LEU 211 -0.88187 +199 GLN 209 MET 212 -0.36948 +200 LYS 210 MET 212 -1.20313 +201 LYS 210 GLU 213 -0.50334 +202 LEU 211 GLU 213 -1.35816 +203 LEU 211 ILE 214 -0.73231 +204 MET 212 ILE 214 -1.32040 +205 MET 212 ALA 215 -0.62347 +206 GLU 213 ALA 215 -1.03706 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.370953753651304 1 + roznica 0.371413440562084 1 + roznica 0.371872110067980 1 + roznica 0.372329378969173 1 + roznica 0.372784856500627 1 + roznica 0.373238143626355 1 + roznica 0.373688832427185 1 + roznica 0.374136505661402 1 + roznica 0.374580736466990 1 + roznica 0.375021088240021 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 GLU 43 ARG 80 + 95 ASP 44 GLN 46 + 96 ASP 44 PRO 77 + 97 ASP 44 ALA 78 + 98 ASP 44 PRO 79 + 99 ASN 45 SER 47 +100 ASN 45 PRO 77 +101 GLN 46 ALA 48 +102 SER 47 ASP 73 +103 SER 47 GLY 74 +104 ALA 48 ASN 71 +105 ALA 48 LEU 72 +106 ALA 48 ASP 73 +107 ALA 48 THR 223 +108 VAL 49 PHE 70 +109 VAL 49 ASN 71 +110 VAL 49 LEU 222 +111 VAL 49 THR 223 +112 SER 50 GLN 69 +113 SER 50 PHE 70 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 PRO 79 GLY 81 +140 ARG 80 MET 82 +141 GLY 81 PRO 83 +142 ILE 85 ALA 101 +143 ILE 85 LYS 102 +144 GLU 86 SER 100 +145 GLU 86 ALA 101 +146 VAL 87 VAL 99 +147 VAL 87 SER 100 +148 THR 88 HIS 98 +149 THR 88 VAL 99 +150 PHE 89 LEU 97 +151 PHE 89 HIS 98 +152 ASP 90 ILE 96 +153 ASP 90 LEU 97 +154 ILE 91 ALA 93 +155 ILE 91 ASP 94 +156 ILE 91 GLY 95 +157 ILE 91 ILE 96 +158 ILE 91 LEU 97 +159 ASP 92 ASP 94 +160 ASP 92 GLY 95 +161 ALA 93 GLY 95 +162 ASP 94 ILE 96 +163 GLY 95 LYS 115 +164 ILE 96 THR 113 +165 ILE 96 ILE 114 +166 ILE 96 LYS 115 +167 LEU 97 ILE 112 +168 LEU 97 THR 113 +169 HIS 98 LYS 111 +170 HIS 98 ILE 112 +171 HIS 98 THR 113 +172 VAL 99 GLN 110 +173 VAL 99 LYS 111 +174 SER 100 GLU 109 +175 SER 100 GLN 110 +176 ALA 101 LYS 108 +177 ALA 101 GLU 109 +178 LYS 102 LYS 104 +179 LYS 102 SER 106 +180 LYS 102 GLY 107 +181 LYS 102 LYS 108 +182 ASP 103 ASN 105 +183 ASP 103 SER 106 +184 LYS 104 SER 106 +185 ASN 105 GLY 107 +186 SER 106 LYS 108 +187 ILE 114 ALA 116 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 GLU 122 GLN 126 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 ASP 123 LYS 127 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 VAL 129 ASP 131 +215 VAL 129 ALA 132 +216 ARG 130 ALA 132 +217 ARG 130 GLU 133 +218 ASP 131 GLU 133 +219 ASP 131 ALA 134 +220 ASP 131 ASN 135 +221 ALA 132 ALA 134 +222 ALA 132 ASN 135 +223 GLU 133 ASN 135 +224 ALA 134 ALA 136 +225 ASN 135 GLU 137 +226 ASN 135 ALA 138 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 ALA 205 SER 208 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.384786782393 + VDW energy between peptide-group centers: -389.754679826527 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.52833 + 2 VAL 7 ASN 28 -0.57364 + 3 VAL 7 THR 29 -0.60186 + 4 PRO 9 LYS 27 -0.37316 + 5 LEU 10 ALA 26 -0.42039 + 6 LEU 10 GLN 55 -0.49895 + 7 SER 11 ILE 25 -0.73131 + 8 SER 11 GLN 55 -0.87066 + 9 LEU 12 THR 23 -0.49438 + 10 LEU 12 LEU 24 -0.39372 + 11 LEU 12 LEU 54 -0.67719 + 12 GLY 13 MET 21 -0.33752 + 13 GLY 13 THR 22 -0.43611 + 14 GLY 13 VAL 53 -0.56443 + 15 ILE 14 MET 21 -0.43607 + 16 GLU 15 GLY 19 -0.45572 + 17 GLU 15 VAL 20 -0.81685 + 18 THR 16 GLY 18 -1.27683 + 19 THR 16 LEU 221 -0.30131 + 20 GLY 19 ARG 60 -0.65324 + 21 VAL 20 LYS 59 -0.45321 + 22 VAL 20 ARG 60 -0.58870 + 23 ALA 26 ASN 28 -0.52330 + 24 PRO 32 ILE 91 -0.36961 + 25 THR 33 ASP 90 -0.48311 + 26 LYS 34 THR 88 -0.31782 + 27 LYS 34 PHE 89 -0.45394 + 28 HIS 35 THR 88 -0.44481 + 29 SER 36 VAL 87 -0.39309 + 30 PHE 39 ARG 219 -0.78173 + 31 SER 40 LEU 220 -0.33404 + 32 THR 41 ARG 80 -0.30140 + 33 THR 41 LEU 220 -0.33848 + 34 GLU 43 ASN 45 -0.73230 + 35 GLU 43 PRO 79 -0.63443 + 36 ASP 44 ALA 78 -0.31023 + 37 SER 47 ASP 73 -0.33225 + 38 SER 47 GLY 74 -0.36151 + 39 ALA 48 LEU 72 -0.45438 + 40 VAL 49 THR 223 -0.82718 + 41 SER 50 PHE 70 -0.76912 + 42 ILE 51 GLN 69 -1.00487 + 43 HIS 52 GLY 68 -0.64025 + 44 VAL 53 SER 66 -0.86481 + 45 LEU 54 ASN 64 -0.32327 + 46 LEU 54 LYS 65 -0.53864 + 47 GLN 55 ASN 64 -0.31731 + 48 ARG 60 ALA 62 -0.95161 + 49 ALA 61 ASP 63 -0.87119 + 50 ILE 85 ALA 101 -0.45369 + 51 ILE 85 LYS 102 -0.30421 + 52 GLU 86 ALA 101 -0.33020 + 53 PHE 89 HIS 98 -0.42047 + 54 ASP 90 LEU 97 -0.61737 + 55 ILE 91 GLY 95 -0.45614 + 56 ILE 91 ILE 96 -0.44578 + 57 ASP 92 ASP 94 -0.86265 + 58 ILE 96 ILE 114 -0.34081 + 59 LEU 97 THR 113 -0.59190 + 60 HIS 98 ILE 112 -0.60118 + 61 VAL 99 LYS 111 -0.47101 + 62 SER 100 GLU 109 -0.38743 + 63 SER 100 GLN 110 -0.55516 + 64 ALA 101 LYS 108 -0.31329 + 65 ALA 101 GLU 109 -0.30558 + 66 LYS 102 GLY 107 -0.47025 + 67 ASP 103 ASN 105 -0.72127 + 68 LYS 115 SER 117 -0.88690 + 69 LEU 120 GLU 124 -0.43923 + 70 ASN 121 ASP 123 -1.10587 + 71 ASN 121 GLU 124 -0.67730 + 72 GLU 122 GLU 124 -1.67886 + 73 GLU 122 ILE 125 -0.58641 + 74 ASP 123 ILE 125 -1.08417 + 75 ASP 123 GLN 126 -0.49150 + 76 GLU 124 GLN 126 -1.51379 + 77 GLU 124 LYS 127 -0.69456 + 78 ILE 125 LYS 127 -1.61142 + 79 ILE 125 MET 128 -0.41071 + 80 GLN 126 MET 128 -1.21812 + 81 GLN 126 VAL 129 -0.63108 + 82 LYS 127 VAL 129 -1.42975 + 83 LYS 127 ARG 130 -0.45914 + 84 MET 128 ARG 130 -0.71507 + 85 MET 128 ASP 131 -0.39095 + 86 VAL 129 ASP 131 -1.05396 + 87 ARG 130 ALA 132 -0.54192 + 88 ASP 131 GLU 133 -1.31106 + 89 ASP 131 ALA 134 -0.43933 + 90 ALA 132 ALA 134 -0.90900 + 91 ALA 132 ASN 135 -0.62027 + 92 GLU 133 ASN 135 -1.57745 + 93 ASN 135 GLU 137 -1.22756 + 94 ASN 135 ALA 138 -0.50025 + 95 ALA 136 ALA 138 -1.05346 + 96 ALA 136 ASP 139 -0.52259 + 97 GLU 137 ASP 139 -1.81708 + 98 GLU 137 ARG 140 -0.61888 + 99 ALA 138 ARG 140 -1.20584 +100 ALA 138 LYS 141 -0.60505 +101 ASP 139 LYS 141 -1.22020 +102 ASP 139 PHE 142 -0.41000 +103 ARG 140 PHE 142 -0.74516 +104 ARG 140 GLU 143 -0.48431 +105 LYS 141 GLU 143 -1.49304 +106 LYS 141 GLU 144 -0.41215 +107 PHE 142 GLU 144 -0.85558 +108 PHE 142 LEU 145 -0.37828 +109 GLU 143 LEU 145 -1.47179 +110 GLU 143 VAL 146 -0.41081 +111 GLU 144 VAL 146 -0.75183 +112 GLU 144 GLN 147 -0.35724 +113 LEU 145 GLN 147 -1.07009 +114 LEU 145 THR 148 -0.36484 +115 VAL 146 THR 148 -0.69817 +116 VAL 146 ARG 149 -0.45391 +117 GLN 147 ARG 149 -1.21386 +118 GLN 147 ASN 150 -0.44612 +119 THR 148 ASN 150 -0.91186 +120 THR 148 GLN 151 -0.33679 +121 ARG 149 GLN 151 -1.50980 +122 ARG 149 GLY 152 -0.47850 +123 ASN 150 GLY 152 -1.00309 +124 ASN 150 ASP 153 -0.34124 +125 GLN 151 ASP 153 -1.11426 +126 GLN 151 HIS 154 -0.56685 +127 GLY 152 HIS 154 -1.77446 +128 GLY 152 LEU 155 -0.80728 +129 ASP 153 LEU 155 -1.37159 +130 ASP 153 LEU 156 -0.63078 +131 HIS 154 LEU 156 -1.14471 +132 HIS 154 HIS 157 -0.57248 +133 LEU 155 HIS 157 -0.99840 +134 LEU 155 SER 158 -0.46676 +135 LEU 156 SER 158 -0.87465 +136 LEU 156 THR 159 -0.47809 +137 HIS 157 THR 159 -0.93390 +138 SER 158 ARG 160 -0.54057 +139 SER 158 LYS 161 -0.38060 +140 THR 159 LYS 161 -1.32585 +141 THR 159 GLN 162 -0.35112 +142 ARG 160 GLN 162 -0.56447 +143 LYS 161 VAL 163 -1.42252 +144 LYS 161 GLU 164 -0.45025 +145 GLN 162 GLU 164 -0.91873 +146 GLN 162 GLU 165 -0.37213 +147 VAL 163 GLU 165 -1.22713 +148 VAL 163 ALA 166 -0.43581 +149 GLU 164 ALA 166 -1.23914 +150 ALA 166 ASP 168 -1.00384 +151 ALA 166 LYS 169 -0.48506 +152 GLY 167 LYS 169 -0.68708 +153 PRO 171 ASP 173 -1.18300 +154 PRO 171 ASP 174 -0.62073 +155 ALA 172 ASP 174 -1.35310 +156 ALA 172 LYS 175 -0.46145 +157 ASP 173 LYS 175 -0.85900 +158 ASP 174 THR 176 -0.81716 +159 ASP 174 ALA 177 -0.32866 +160 LYS 175 ALA 177 -0.90320 +161 LYS 175 ILE 178 -0.43413 +162 THR 176 ILE 178 -1.02398 +163 THR 176 GLU 179 -0.37784 +164 ALA 177 GLU 179 -0.96248 +165 ALA 177 SER 180 -0.49272 +166 ILE 178 SER 180 -1.29263 +167 ILE 178 ALA 181 -0.59416 +168 GLU 179 ALA 181 -1.10908 +169 GLU 179 LEU 182 -0.45041 +170 SER 180 LEU 182 -1.11037 +171 SER 180 THR 183 -0.44558 +172 ALA 181 THR 183 -1.08497 +173 ALA 181 ALA 184 -0.47938 +174 LEU 182 ALA 184 -1.14279 +175 LEU 182 LEU 185 -0.48682 +176 THR 183 LEU 185 -1.12081 +177 THR 183 GLU 186 -0.44297 +178 ALA 184 GLU 186 -1.15182 +179 ALA 184 THR 187 -0.59507 +180 LEU 185 THR 187 -1.37499 +181 LEU 185 ALA 188 -0.58389 +182 GLU 186 ALA 188 -1.11697 +183 GLU 186 LEU 189 -0.37562 +184 THR 187 LEU 189 -1.06966 +185 ALA 188 LYS 190 -0.69725 +186 ASP 193 ALA 195 -0.99495 +187 ASP 193 ALA 196 -0.39962 +188 LYS 194 ALA 196 -1.14802 +189 LYS 194 ILE 197 -0.59173 +190 ALA 195 ILE 197 -1.36813 +191 ALA 195 GLU 198 -0.81565 +192 ALA 196 GLU 198 -1.37550 +193 ALA 196 ALA 199 -0.48329 +194 ILE 197 ALA 199 -0.88012 +195 ILE 197 LYS 200 -0.47339 +196 GLU 198 LYS 200 -1.19928 +197 GLU 198 MET 201 -0.40270 +198 ALA 199 MET 201 -0.87302 +199 ALA 199 GLN 202 -0.39415 +200 LYS 200 GLN 202 -1.52984 +201 LYS 200 GLU 203 -0.52455 +202 MET 201 GLU 203 -1.17911 +203 MET 201 LEU 204 -0.55895 +204 GLN 202 LEU 204 -1.64450 +205 GLN 202 ALA 205 -0.79915 +206 GLU 203 ALA 205 -1.42207 +207 GLU 203 GLN 206 -0.39065 +208 LEU 204 GLN 206 -0.87791 +209 LEU 204 VAL 207 -0.34434 +210 ALA 205 VAL 207 -0.63712 +211 SER 208 LYS 210 -0.96897 +212 SER 208 LEU 211 -0.40402 +213 GLN 209 LEU 211 -0.87634 +214 GLN 209 MET 212 -0.36982 +215 LYS 210 MET 212 -1.21646 +216 LYS 210 GLU 213 -0.50854 +217 LEU 211 GLU 213 -1.36185 +218 LEU 211 ILE 214 -0.74126 +219 MET 212 ILE 214 -1.33098 +220 MET 212 ALA 215 -0.62298 +221 GLU 213 ALA 215 -1.02706 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.52833 + 2 VAL 7 THR 29 -0.60186 + 3 PRO 9 LYS 27 -0.37316 + 4 LEU 10 ALA 26 -0.42039 + 5 SER 11 ILE 25 -0.73131 + 6 SER 11 GLN 55 -0.87066 + 7 LEU 12 THR 23 -0.49438 + 8 LEU 12 LEU 54 -0.67719 + 9 GLY 13 THR 22 -0.43611 + 10 GLY 13 VAL 53 -0.56443 + 11 ILE 14 MET 21 -0.43607 + 12 GLU 15 VAL 20 -0.81685 + 13 THR 16 GLY 18 -1.27683 + 14 THR 16 LEU 221 -0.30131 + 15 GLY 19 ARG 60 -0.65324 + 16 VAL 20 LYS 59 -0.45321 + 17 ALA 26 ASN 28 -0.52330 + 18 PRO 32 ILE 91 -0.36961 + 19 THR 33 ASP 90 -0.48311 + 20 LYS 34 PHE 89 -0.45394 + 21 HIS 35 THR 88 -0.44481 + 22 SER 36 VAL 87 -0.39309 + 23 PHE 39 ARG 219 -0.78173 + 24 THR 41 ARG 80 -0.30140 + 25 THR 41 LEU 220 -0.33848 + 26 GLU 43 ASN 45 -0.73230 + 27 GLU 43 PRO 79 -0.63443 + 28 ASP 44 ALA 78 -0.31023 + 29 SER 47 GLY 74 -0.36151 + 30 ALA 48 LEU 72 -0.45438 + 31 VAL 49 THR 223 -0.82718 + 32 SER 50 PHE 70 -0.76912 + 33 ILE 51 GLN 69 -1.00487 + 34 HIS 52 GLY 68 -0.64025 + 35 VAL 53 SER 66 -0.86481 + 36 LEU 54 LYS 65 -0.53864 + 37 GLN 55 ASN 64 -0.31731 + 38 ARG 60 ALA 62 -0.95161 + 39 ALA 61 ASP 63 -0.87119 + 40 ILE 85 ALA 101 -0.45369 + 41 PHE 89 HIS 98 -0.42047 + 42 ASP 90 LEU 97 -0.61737 + 43 ILE 91 GLY 95 -0.45614 + 44 ASP 92 ASP 94 -0.86265 + 45 ILE 96 ILE 114 -0.34081 + 46 LEU 97 THR 113 -0.59190 + 47 HIS 98 ILE 112 -0.60118 + 48 VAL 99 LYS 111 -0.47101 + 49 SER 100 GLN 110 -0.55516 + 50 ALA 101 LYS 108 -0.31329 + 51 LYS 102 GLY 107 -0.47025 + 52 ASP 103 ASN 105 -0.72127 + 53 LYS 115 SER 117 -0.88690 + 54 LEU 120 GLU 124 -0.43923 + 55 ASN 121 ASP 123 -1.10587 + 56 ASN 121 GLU 124 -0.67730 + 57 GLU 122 GLU 124 -1.67886 + 58 GLU 122 ILE 125 -0.58641 + 59 ASP 123 ILE 125 -1.08417 + 60 ASP 123 GLN 126 -0.49150 + 61 GLU 124 GLN 126 -1.51379 + 62 GLU 124 LYS 127 -0.69456 + 63 ILE 125 LYS 127 -1.61142 + 64 ILE 125 MET 128 -0.41071 + 65 GLN 126 MET 128 -1.21812 + 66 GLN 126 VAL 129 -0.63108 + 67 LYS 127 VAL 129 -1.42975 + 68 LYS 127 ARG 130 -0.45914 + 69 MET 128 ARG 130 -0.71507 + 70 MET 128 ASP 131 -0.39095 + 71 VAL 129 ASP 131 -1.05396 + 72 ARG 130 ALA 132 -0.54192 + 73 ASP 131 GLU 133 -1.31106 + 74 ASP 131 ALA 134 -0.43933 + 75 ALA 132 ALA 134 -0.90900 + 76 ALA 132 ASN 135 -0.62027 + 77 GLU 133 ASN 135 -1.57745 + 78 ASN 135 GLU 137 -1.22756 + 79 ASN 135 ALA 138 -0.50025 + 80 ALA 136 ALA 138 -1.05346 + 81 ALA 136 ASP 139 -0.52259 + 82 GLU 137 ASP 139 -1.81708 + 83 GLU 137 ARG 140 -0.61888 + 84 ALA 138 ARG 140 -1.20584 + 85 ALA 138 LYS 141 -0.60505 + 86 ASP 139 LYS 141 -1.22020 + 87 ASP 139 PHE 142 -0.41000 + 88 ARG 140 PHE 142 -0.74516 + 89 ARG 140 GLU 143 -0.48431 + 90 LYS 141 GLU 143 -1.49304 + 91 LYS 141 GLU 144 -0.41215 + 92 PHE 142 GLU 144 -0.85558 + 93 PHE 142 LEU 145 -0.37828 + 94 GLU 143 LEU 145 -1.47179 + 95 GLU 143 VAL 146 -0.41081 + 96 GLU 144 VAL 146 -0.75183 + 97 GLU 144 GLN 147 -0.35724 + 98 LEU 145 GLN 147 -1.07009 + 99 LEU 145 THR 148 -0.36484 +100 VAL 146 THR 148 -0.69817 +101 VAL 146 ARG 149 -0.45391 +102 GLN 147 ARG 149 -1.21386 +103 GLN 147 ASN 150 -0.44612 +104 THR 148 ASN 150 -0.91186 +105 THR 148 GLN 151 -0.33679 +106 ARG 149 GLN 151 -1.50980 +107 ARG 149 GLY 152 -0.47850 +108 ASN 150 GLY 152 -1.00309 +109 ASN 150 ASP 153 -0.34124 +110 GLN 151 ASP 153 -1.11426 +111 GLN 151 HIS 154 -0.56685 +112 GLY 152 HIS 154 -1.77446 +113 GLY 152 LEU 155 -0.80728 +114 ASP 153 LEU 155 -1.37159 +115 ASP 153 LEU 156 -0.63078 +116 HIS 154 LEU 156 -1.14471 +117 HIS 154 HIS 157 -0.57248 +118 LEU 155 HIS 157 -0.99840 +119 LEU 155 SER 158 -0.46676 +120 LEU 156 SER 158 -0.87465 +121 LEU 156 THR 159 -0.47809 +122 HIS 157 THR 159 -0.93390 +123 SER 158 ARG 160 -0.54057 +124 SER 158 LYS 161 -0.38060 +125 THR 159 LYS 161 -1.32585 +126 THR 159 GLN 162 -0.35112 +127 ARG 160 GLN 162 -0.56447 +128 LYS 161 VAL 163 -1.42252 +129 LYS 161 GLU 164 -0.45025 +130 GLN 162 GLU 164 -0.91873 +131 GLN 162 GLU 165 -0.37213 +132 VAL 163 GLU 165 -1.22713 +133 VAL 163 ALA 166 -0.43581 +134 GLU 164 ALA 166 -1.23914 +135 ALA 166 ASP 168 -1.00384 +136 ALA 166 LYS 169 -0.48506 +137 GLY 167 LYS 169 -0.68708 +138 PRO 171 ASP 173 -1.18300 +139 PRO 171 ASP 174 -0.62073 +140 ALA 172 ASP 174 -1.35310 +141 ALA 172 LYS 175 -0.46145 +142 ASP 173 LYS 175 -0.85900 +143 ASP 174 THR 176 -0.81716 +144 ASP 174 ALA 177 -0.32866 +145 LYS 175 ALA 177 -0.90320 +146 LYS 175 ILE 178 -0.43413 +147 THR 176 ILE 178 -1.02398 +148 THR 176 GLU 179 -0.37784 +149 ALA 177 GLU 179 -0.96248 +150 ALA 177 SER 180 -0.49272 +151 ILE 178 SER 180 -1.29263 +152 ILE 178 ALA 181 -0.59416 +153 GLU 179 ALA 181 -1.10908 +154 GLU 179 LEU 182 -0.45041 +155 SER 180 LEU 182 -1.11037 +156 SER 180 THR 183 -0.44558 +157 ALA 181 THR 183 -1.08497 +158 ALA 181 ALA 184 -0.47938 +159 LEU 182 ALA 184 -1.14279 +160 LEU 182 LEU 185 -0.48682 +161 THR 183 LEU 185 -1.12081 +162 THR 183 GLU 186 -0.44297 +163 ALA 184 GLU 186 -1.15182 +164 ALA 184 THR 187 -0.59507 +165 LEU 185 THR 187 -1.37499 +166 LEU 185 ALA 188 -0.58389 +167 GLU 186 ALA 188 -1.11697 +168 GLU 186 LEU 189 -0.37562 +169 THR 187 LEU 189 -1.06966 +170 ALA 188 LYS 190 -0.69725 +171 ASP 193 ALA 195 -0.99495 +172 ASP 193 ALA 196 -0.39962 +173 LYS 194 ALA 196 -1.14802 +174 LYS 194 ILE 197 -0.59173 +175 ALA 195 ILE 197 -1.36813 +176 ALA 195 GLU 198 -0.81565 +177 ALA 196 GLU 198 -1.37550 +178 ALA 196 ALA 199 -0.48329 +179 ILE 197 ALA 199 -0.88012 +180 ILE 197 LYS 200 -0.47339 +181 GLU 198 LYS 200 -1.19928 +182 GLU 198 MET 201 -0.40270 +183 ALA 199 MET 201 -0.87302 +184 ALA 199 GLN 202 -0.39415 +185 LYS 200 GLN 202 -1.52984 +186 LYS 200 GLU 203 -0.52455 +187 MET 201 GLU 203 -1.17911 +188 MET 201 LEU 204 -0.55895 +189 GLN 202 LEU 204 -1.64450 +190 GLN 202 ALA 205 -0.79915 +191 GLU 203 ALA 205 -1.42207 +192 GLU 203 GLN 206 -0.39065 +193 LEU 204 GLN 206 -0.87791 +194 LEU 204 VAL 207 -0.34434 +195 ALA 205 VAL 207 -0.63712 +196 SER 208 LYS 210 -0.96897 +197 SER 208 LEU 211 -0.40402 +198 GLN 209 LEU 211 -0.87634 +199 GLN 209 MET 212 -0.36982 +200 LYS 210 MET 212 -1.21646 +201 LYS 210 GLU 213 -0.50854 +202 LEU 211 GLU 213 -1.36185 +203 LEU 211 ILE 214 -0.74126 +204 MET 212 ILE 214 -1.33098 +205 MET 212 ALA 215 -0.62298 +206 GLU 213 ALA 215 -1.02706 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.375457111083376 1 + roznica 0.375888352859179 1 + roznica 0.376314348766916 1 + roznica 0.376734625578435 1 + roznica 0.377148702388838 1 + roznica 0.377556091576787 1 + roznica 0.377956299895739 1 + roznica 0.378348829741828 1 + roznica 0.378733180536593 1 + roznica 0.379108850257251 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 ILE 51 PHE 70 +118 HIS 52 SER 66 +119 HIS 52 LEU 67 +120 HIS 52 GLY 68 +121 HIS 52 GLN 69 +122 VAL 53 LYS 65 +123 VAL 53 SER 66 +124 VAL 53 LEU 67 +125 LEU 54 ASN 64 +126 LEU 54 LYS 65 +127 LEU 54 SER 66 +128 GLN 55 ASN 64 +129 GLY 56 ARG 58 +130 GLU 57 LYS 59 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 ILE 75 PRO 77 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 ASN 121 ILE 125 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 GLU 122 GLN 126 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 ASP 123 LYS 127 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.568941459807 + VDW energy between peptide-group centers: -388.676115095865 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.52068 + 2 VAL 7 ASN 28 -0.57468 + 3 VAL 7 THR 29 -0.60268 + 4 PRO 9 LYS 27 -0.37167 + 5 LEU 10 ALA 26 -0.41914 + 6 LEU 10 GLN 55 -0.49657 + 7 SER 11 ILE 25 -0.72597 + 8 SER 11 GLN 55 -0.86952 + 9 LEU 12 THR 23 -0.49331 + 10 LEU 12 LEU 24 -0.39259 + 11 LEU 12 LEU 54 -0.67362 + 12 GLY 13 MET 21 -0.34273 + 13 GLY 13 THR 22 -0.44323 + 14 GLY 13 VAL 53 -0.56447 + 15 ILE 14 MET 21 -0.43974 + 16 GLU 15 GLY 19 -0.45362 + 17 GLU 15 VAL 20 -0.81657 + 18 THR 16 GLY 18 -1.26420 + 19 GLY 19 ARG 60 -0.64656 + 20 VAL 20 LYS 59 -0.45395 + 21 VAL 20 ARG 60 -0.58321 + 22 ALA 26 ASN 28 -0.52300 + 23 PRO 32 ILE 91 -0.36727 + 24 THR 33 ASP 90 -0.48332 + 25 LYS 34 THR 88 -0.31643 + 26 LYS 34 PHE 89 -0.45229 + 27 HIS 35 THR 88 -0.44201 + 28 SER 36 VAL 87 -0.39312 + 29 PHE 39 ARG 219 -0.77902 + 30 SER 40 LEU 220 -0.33687 + 31 THR 41 ARG 80 -0.30113 + 32 THR 41 LEU 220 -0.34151 + 33 GLU 43 ASN 45 -0.73348 + 34 GLU 43 PRO 79 -0.66163 + 35 ASP 44 ALA 78 -0.31226 + 36 SER 47 ASP 73 -0.33090 + 37 SER 47 GLY 74 -0.36063 + 38 ALA 48 LEU 72 -0.45835 + 39 VAL 49 THR 223 -0.82786 + 40 SER 50 PHE 70 -0.77448 + 41 ILE 51 GLN 69 -1.00964 + 42 HIS 52 GLY 68 -0.64207 + 43 VAL 53 SER 66 -0.86234 + 44 LEU 54 ASN 64 -0.32473 + 45 LEU 54 LYS 65 -0.53631 + 46 GLN 55 ASN 64 -0.31823 + 47 ARG 60 ALA 62 -0.95494 + 48 ALA 61 ASP 63 -0.87506 + 49 ILE 85 ALA 101 -0.45067 + 50 ILE 85 LYS 102 -0.30395 + 51 GLU 86 ALA 101 -0.33034 + 52 PHE 89 HIS 98 -0.41809 + 53 ASP 90 LEU 97 -0.61209 + 54 ILE 91 GLY 95 -0.45548 + 55 ILE 91 ILE 96 -0.44750 + 56 ASP 92 ASP 94 -0.86525 + 57 ILE 96 ILE 114 -0.34187 + 58 LEU 97 THR 113 -0.59688 + 59 HIS 98 ILE 112 -0.60330 + 60 VAL 99 LYS 111 -0.47649 + 61 SER 100 GLU 109 -0.39033 + 62 SER 100 GLN 110 -0.56193 + 63 ALA 101 LYS 108 -0.31362 + 64 ALA 101 GLU 109 -0.30741 + 65 LYS 102 GLY 107 -0.46506 + 66 ASP 103 ASN 105 -0.73097 + 67 LYS 115 SER 117 -0.88778 + 68 LEU 120 GLU 124 -0.44242 + 69 ASN 121 ASP 123 -1.11293 + 70 ASN 121 GLU 124 -0.70472 + 71 GLU 122 GLU 124 -1.76211 + 72 GLU 122 ILE 125 -0.59825 + 73 ASP 123 ILE 125 -1.06360 + 74 ASP 123 GLN 126 -0.48381 + 75 GLU 124 GLN 126 -1.47871 + 76 GLU 124 LYS 127 -0.69524 + 77 ILE 125 LYS 127 -1.64513 + 78 ILE 125 MET 128 -0.41307 + 79 GLN 126 MET 128 -1.24013 + 80 GLN 126 VAL 129 -0.63637 + 81 LYS 127 VAL 129 -1.39195 + 82 LYS 127 ARG 130 -0.45222 + 83 MET 128 ARG 130 -0.70785 + 84 MET 128 ASP 131 -0.39094 + 85 VAL 129 ASP 131 -1.05745 + 86 ARG 130 ALA 132 -0.52947 + 87 ASP 131 GLU 133 -1.26650 + 88 ASP 131 ALA 134 -0.43410 + 89 ALA 132 ALA 134 -0.90285 + 90 ALA 132 ASN 135 -0.64745 + 91 GLU 133 ASN 135 -1.68798 + 92 ASN 135 GLU 137 -1.17811 + 93 ASN 135 ALA 138 -0.49012 + 94 ALA 136 ALA 138 -1.05432 + 95 ALA 136 ASP 139 -0.52453 + 96 GLU 137 ASP 139 -1.86557 + 97 GLU 137 ARG 140 -0.62590 + 98 ALA 138 ARG 140 -1.19222 + 99 ALA 138 LYS 141 -0.60551 +100 ASP 139 LYS 141 -1.21355 +101 ASP 139 PHE 142 -0.40231 +102 ARG 140 PHE 142 -0.73775 +103 ARG 140 GLU 143 -0.47952 +104 LYS 141 GLU 143 -1.46053 +105 LYS 141 GLU 144 -0.41124 +106 PHE 142 GLU 144 -0.86330 +107 PHE 142 LEU 145 -0.37814 +108 GLU 143 LEU 145 -1.50387 +109 GLU 143 VAL 146 -0.41717 +110 GLU 144 VAL 146 -0.75010 +111 GLU 144 GLN 147 -0.35860 +112 LEU 145 GLN 147 -1.07671 +113 LEU 145 THR 148 -0.36124 +114 VAL 146 THR 148 -0.69216 +115 VAL 146 ARG 149 -0.44809 +116 GLN 147 ARG 149 -1.19662 +117 GLN 147 ASN 150 -0.44317 +118 THR 148 ASN 150 -0.90640 +119 THR 148 GLN 151 -0.33635 +120 ARG 149 GLN 151 -1.54701 +121 ARG 149 GLY 152 -0.48459 +122 ASN 150 GLY 152 -0.99672 +123 ASN 150 ASP 153 -0.33856 +124 GLN 151 ASP 153 -1.10046 +125 GLN 151 HIS 154 -0.56427 +126 GLY 152 HIS 154 -1.79258 +127 GLY 152 LEU 155 -0.81357 +128 ASP 153 LEU 155 -1.38066 +129 ASP 153 LEU 156 -0.63884 +130 HIS 154 LEU 156 -1.15681 +131 HIS 154 HIS 157 -0.57371 +132 LEU 155 HIS 157 -0.99899 +133 LEU 155 SER 158 -0.46274 +134 LEU 156 SER 158 -0.86963 +135 LEU 156 THR 159 -0.47846 +136 HIS 157 THR 159 -0.92677 +137 SER 158 ARG 160 -0.53373 +138 SER 158 LYS 161 -0.37488 +139 THR 159 LYS 161 -1.30493 +140 THR 159 GLN 162 -0.35227 +141 ARG 160 GLN 162 -0.56648 +142 LYS 161 VAL 163 -1.46448 +143 LYS 161 GLU 164 -0.45501 +144 GLN 162 GLU 164 -0.89321 +145 GLN 162 GLU 165 -0.36556 +146 VAL 163 GLU 165 -1.21332 +147 VAL 163 ALA 166 -0.43512 +148 GLU 164 ALA 166 -1.25688 +149 ALA 166 ASP 168 -1.00008 +150 ALA 166 LYS 169 -0.48635 +151 GLY 167 LYS 169 -0.68829 +152 PRO 171 ASP 173 -1.17901 +153 PRO 171 ASP 174 -0.61721 +154 ALA 172 ASP 174 -1.33921 +155 ALA 172 LYS 175 -0.46045 +156 ASP 173 LYS 175 -0.86418 +157 ASP 174 THR 176 -0.81781 +158 ASP 174 ALA 177 -0.32895 +159 LYS 175 ALA 177 -0.90171 +160 LYS 175 ILE 178 -0.43501 +161 THR 176 ILE 178 -1.02513 +162 THR 176 GLU 179 -0.37825 +163 ALA 177 GLU 179 -0.96991 +164 ALA 177 SER 180 -0.49588 +165 ILE 178 SER 180 -1.29490 +166 ILE 178 ALA 181 -0.59337 +167 GLU 179 ALA 181 -1.10551 +168 GLU 179 LEU 182 -0.44875 +169 SER 180 LEU 182 -1.10969 +170 SER 180 THR 183 -0.44517 +171 ALA 181 THR 183 -1.08194 +172 ALA 181 ALA 184 -0.47717 +173 LEU 182 ALA 184 -1.13954 +174 LEU 182 LEU 185 -0.48400 +175 THR 183 LEU 185 -1.11302 +176 THR 183 GLU 186 -0.44316 +177 ALA 184 GLU 186 -1.15751 +178 ALA 184 THR 187 -0.59719 +179 LEU 185 THR 187 -1.38075 +180 LEU 185 ALA 188 -0.58545 +181 GLU 186 ALA 188 -1.11319 +182 GLU 186 LEU 189 -0.37589 +183 THR 187 LEU 189 -1.07665 +184 ALA 188 LYS 190 -0.69563 +185 ASP 193 ALA 195 -0.99476 +186 ASP 193 ALA 196 -0.39850 +187 LYS 194 ALA 196 -1.14573 +188 LYS 194 ILE 197 -0.59317 +189 ALA 195 ILE 197 -1.37115 +190 ALA 195 GLU 198 -0.82110 +191 ALA 196 GLU 198 -1.37932 +192 ALA 196 ALA 199 -0.48668 +193 ILE 197 ALA 199 -0.88535 +194 ILE 197 LYS 200 -0.47328 +195 GLU 198 LYS 200 -1.18649 +196 GLU 198 MET 201 -0.40218 +197 ALA 199 MET 201 -0.87843 +198 ALA 199 GLN 202 -0.39413 +199 LYS 200 GLN 202 -1.54105 +200 LYS 200 GLU 203 -0.52579 +201 MET 201 GLU 203 -1.17472 +202 MET 201 LEU 204 -0.55878 +203 GLN 202 LEU 204 -1.64172 +204 GLN 202 ALA 205 -0.80408 +205 GLU 203 ALA 205 -1.43109 +206 GLU 203 GLN 206 -0.39333 +207 LEU 204 GLN 206 -0.87650 +208 LEU 204 VAL 207 -0.34248 +209 ALA 205 VAL 207 -0.63435 +210 SER 208 LYS 210 -0.97855 +211 SER 208 LEU 211 -0.40581 +212 GLN 209 LEU 211 -0.87305 +213 GLN 209 MET 212 -0.36996 +214 LYS 210 MET 212 -1.22445 +215 LYS 210 GLU 213 -0.51315 +216 LEU 211 GLU 213 -1.36655 +217 LEU 211 ILE 214 -0.74990 +218 MET 212 ILE 214 -1.34284 +219 MET 212 ALA 215 -0.62264 +220 GLU 213 ALA 215 -1.01610 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.52068 + 2 VAL 7 THR 29 -0.60268 + 3 PRO 9 LYS 27 -0.37167 + 4 LEU 10 ALA 26 -0.41914 + 5 SER 11 ILE 25 -0.72597 + 6 SER 11 GLN 55 -0.86952 + 7 LEU 12 THR 23 -0.49331 + 8 LEU 12 LEU 54 -0.67362 + 9 GLY 13 THR 22 -0.44323 + 10 GLY 13 VAL 53 -0.56447 + 11 ILE 14 MET 21 -0.43974 + 12 GLU 15 VAL 20 -0.81657 + 13 THR 16 GLY 18 -1.26420 + 14 GLY 19 ARG 60 -0.64656 + 15 VAL 20 LYS 59 -0.45395 + 16 ALA 26 ASN 28 -0.52300 + 17 PRO 32 ILE 91 -0.36727 + 18 THR 33 ASP 90 -0.48332 + 19 LYS 34 PHE 89 -0.45229 + 20 HIS 35 THR 88 -0.44201 + 21 SER 36 VAL 87 -0.39312 + 22 PHE 39 ARG 219 -0.77902 + 23 THR 41 ARG 80 -0.30113 + 24 THR 41 LEU 220 -0.34151 + 25 GLU 43 ASN 45 -0.73348 + 26 GLU 43 PRO 79 -0.66163 + 27 ASP 44 ALA 78 -0.31226 + 28 SER 47 GLY 74 -0.36063 + 29 ALA 48 LEU 72 -0.45835 + 30 VAL 49 THR 223 -0.82786 + 31 SER 50 PHE 70 -0.77448 + 32 ILE 51 GLN 69 -1.00964 + 33 HIS 52 GLY 68 -0.64207 + 34 VAL 53 SER 66 -0.86234 + 35 LEU 54 LYS 65 -0.53631 + 36 GLN 55 ASN 64 -0.31823 + 37 ARG 60 ALA 62 -0.95494 + 38 ALA 61 ASP 63 -0.87506 + 39 ILE 85 ALA 101 -0.45067 + 40 PHE 89 HIS 98 -0.41809 + 41 ASP 90 LEU 97 -0.61209 + 42 ILE 91 GLY 95 -0.45548 + 43 ASP 92 ASP 94 -0.86525 + 44 ILE 96 ILE 114 -0.34187 + 45 LEU 97 THR 113 -0.59688 + 46 HIS 98 ILE 112 -0.60330 + 47 VAL 99 LYS 111 -0.47649 + 48 SER 100 GLN 110 -0.56193 + 49 ALA 101 LYS 108 -0.31362 + 50 LYS 102 GLY 107 -0.46506 + 51 ASP 103 ASN 105 -0.73097 + 52 LYS 115 SER 117 -0.88778 + 53 LEU 120 GLU 124 -0.44242 + 54 ASN 121 ASP 123 -1.11293 + 55 ASN 121 GLU 124 -0.70472 + 56 GLU 122 GLU 124 -1.76211 + 57 GLU 122 ILE 125 -0.59825 + 58 ASP 123 ILE 125 -1.06360 + 59 ASP 123 GLN 126 -0.48381 + 60 GLU 124 GLN 126 -1.47871 + 61 GLU 124 LYS 127 -0.69524 + 62 ILE 125 LYS 127 -1.64513 + 63 ILE 125 MET 128 -0.41307 + 64 GLN 126 MET 128 -1.24013 + 65 GLN 126 VAL 129 -0.63637 + 66 LYS 127 VAL 129 -1.39195 + 67 LYS 127 ARG 130 -0.45222 + 68 MET 128 ARG 130 -0.70785 + 69 MET 128 ASP 131 -0.39094 + 70 VAL 129 ASP 131 -1.05745 + 71 ARG 130 ALA 132 -0.52947 + 72 ASP 131 GLU 133 -1.26650 + 73 ASP 131 ALA 134 -0.43410 + 74 ALA 132 ALA 134 -0.90285 + 75 ALA 132 ASN 135 -0.64745 + 76 GLU 133 ASN 135 -1.68798 + 77 ASN 135 GLU 137 -1.17811 + 78 ASN 135 ALA 138 -0.49012 + 79 ALA 136 ALA 138 -1.05432 + 80 ALA 136 ASP 139 -0.52453 + 81 GLU 137 ASP 139 -1.86557 + 82 GLU 137 ARG 140 -0.62590 + 83 ALA 138 ARG 140 -1.19222 + 84 ALA 138 LYS 141 -0.60551 + 85 ASP 139 LYS 141 -1.21355 + 86 ASP 139 PHE 142 -0.40231 + 87 ARG 140 PHE 142 -0.73775 + 88 ARG 140 GLU 143 -0.47952 + 89 LYS 141 GLU 143 -1.46053 + 90 LYS 141 GLU 144 -0.41124 + 91 PHE 142 GLU 144 -0.86330 + 92 PHE 142 LEU 145 -0.37814 + 93 GLU 143 LEU 145 -1.50387 + 94 GLU 143 VAL 146 -0.41717 + 95 GLU 144 VAL 146 -0.75010 + 96 GLU 144 GLN 147 -0.35860 + 97 LEU 145 GLN 147 -1.07671 + 98 LEU 145 THR 148 -0.36124 + 99 VAL 146 THR 148 -0.69216 +100 VAL 146 ARG 149 -0.44809 +101 GLN 147 ARG 149 -1.19662 +102 GLN 147 ASN 150 -0.44317 +103 THR 148 ASN 150 -0.90640 +104 THR 148 GLN 151 -0.33635 +105 ARG 149 GLN 151 -1.54701 +106 ARG 149 GLY 152 -0.48459 +107 ASN 150 GLY 152 -0.99672 +108 ASN 150 ASP 153 -0.33856 +109 GLN 151 ASP 153 -1.10046 +110 GLN 151 HIS 154 -0.56427 +111 GLY 152 HIS 154 -1.79258 +112 GLY 152 LEU 155 -0.81357 +113 ASP 153 LEU 155 -1.38066 +114 ASP 153 LEU 156 -0.63884 +115 HIS 154 LEU 156 -1.15681 +116 HIS 154 HIS 157 -0.57371 +117 LEU 155 HIS 157 -0.99899 +118 LEU 155 SER 158 -0.46274 +119 LEU 156 SER 158 -0.86963 +120 LEU 156 THR 159 -0.47846 +121 HIS 157 THR 159 -0.92677 +122 SER 158 ARG 160 -0.53373 +123 SER 158 LYS 161 -0.37488 +124 THR 159 LYS 161 -1.30493 +125 THR 159 GLN 162 -0.35227 +126 ARG 160 GLN 162 -0.56648 +127 LYS 161 VAL 163 -1.46448 +128 LYS 161 GLU 164 -0.45501 +129 GLN 162 GLU 164 -0.89321 +130 GLN 162 GLU 165 -0.36556 +131 VAL 163 GLU 165 -1.21332 +132 VAL 163 ALA 166 -0.43512 +133 GLU 164 ALA 166 -1.25688 +134 ALA 166 ASP 168 -1.00008 +135 ALA 166 LYS 169 -0.48635 +136 GLY 167 LYS 169 -0.68829 +137 PRO 171 ASP 173 -1.17901 +138 PRO 171 ASP 174 -0.61721 +139 ALA 172 ASP 174 -1.33921 +140 ALA 172 LYS 175 -0.46045 +141 ASP 173 LYS 175 -0.86418 +142 ASP 174 THR 176 -0.81781 +143 ASP 174 ALA 177 -0.32895 +144 LYS 175 ALA 177 -0.90171 +145 LYS 175 ILE 178 -0.43501 +146 THR 176 ILE 178 -1.02513 +147 THR 176 GLU 179 -0.37825 +148 ALA 177 GLU 179 -0.96991 +149 ALA 177 SER 180 -0.49588 +150 ILE 178 SER 180 -1.29490 +151 ILE 178 ALA 181 -0.59337 +152 GLU 179 ALA 181 -1.10551 +153 GLU 179 LEU 182 -0.44875 +154 SER 180 LEU 182 -1.10969 +155 SER 180 THR 183 -0.44517 +156 ALA 181 THR 183 -1.08194 +157 ALA 181 ALA 184 -0.47717 +158 LEU 182 ALA 184 -1.13954 +159 LEU 182 LEU 185 -0.48400 +160 THR 183 LEU 185 -1.11302 +161 THR 183 GLU 186 -0.44316 +162 ALA 184 GLU 186 -1.15751 +163 ALA 184 THR 187 -0.59719 +164 LEU 185 THR 187 -1.38075 +165 LEU 185 ALA 188 -0.58545 +166 GLU 186 ALA 188 -1.11319 +167 GLU 186 LEU 189 -0.37589 +168 THR 187 LEU 189 -1.07665 +169 ALA 188 LYS 190 -0.69563 +170 ASP 193 ALA 195 -0.99476 +171 ASP 193 ALA 196 -0.39850 +172 LYS 194 ALA 196 -1.14573 +173 LYS 194 ILE 197 -0.59317 +174 ALA 195 ILE 197 -1.37115 +175 ALA 195 GLU 198 -0.82110 +176 ALA 196 GLU 198 -1.37932 +177 ALA 196 ALA 199 -0.48668 +178 ILE 197 ALA 199 -0.88535 +179 ILE 197 LYS 200 -0.47328 +180 GLU 198 LYS 200 -1.18649 +181 GLU 198 MET 201 -0.40218 +182 ALA 199 MET 201 -0.87843 +183 ALA 199 GLN 202 -0.39413 +184 LYS 200 GLN 202 -1.54105 +185 LYS 200 GLU 203 -0.52579 +186 MET 201 GLU 203 -1.17472 +187 MET 201 LEU 204 -0.55878 +188 GLN 202 LEU 204 -1.64172 +189 GLN 202 ALA 205 -0.80408 +190 GLU 203 ALA 205 -1.43109 +191 GLU 203 GLN 206 -0.39333 +192 LEU 204 GLN 206 -0.87650 +193 LEU 204 VAL 207 -0.34248 +194 ALA 205 VAL 207 -0.63435 +195 SER 208 LYS 210 -0.97855 +196 SER 208 LEU 211 -0.40581 +197 GLN 209 LEU 211 -0.87305 +198 GLN 209 MET 212 -0.36996 +199 LYS 210 MET 212 -1.22445 +200 LYS 210 GLU 213 -0.51315 +201 LEU 211 GLU 213 -1.36655 +202 LEU 211 ILE 214 -0.74990 +203 MET 212 ILE 214 -1.34284 +204 MET 212 ALA 215 -0.62264 +205 GLU 213 ALA 215 -1.01610 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.379475333318823 1 + roznica 0.379832133608478 1 + roznica 0.380178755005899 1 + roznica 0.380514707027319 1 + roznica 0.380839506757666 1 + roznica 0.381152680772660 1 + roznica 0.381453767050123 1 + roznica 0.381742316833043 1 + roznica 0.382017896415466 1 + roznica 0.382280088838965 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 GLY 19 ALA 61 + 54 VAL 20 LYS 59 + 55 VAL 20 ARG 60 + 56 THR 23 ILE 25 + 57 ALA 26 ASN 28 + 58 LYS 27 THR 29 + 59 THR 30 PRO 32 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ALA 42 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 PRO 79 + 92 ALA 42 ARG 80 + 93 GLU 43 ASN 45 + 94 GLU 43 PRO 79 + 95 GLU 43 ARG 80 + 96 ASP 44 GLN 46 + 97 ASP 44 PRO 77 + 98 ASP 44 ALA 78 + 99 ASP 44 PRO 79 +100 ASN 45 SER 47 +101 ASN 45 PRO 77 +102 GLN 46 ALA 48 +103 SER 47 ASP 73 +104 SER 47 GLY 74 +105 ALA 48 ASN 71 +106 ALA 48 LEU 72 +107 ALA 48 ASP 73 +108 ALA 48 THR 223 +109 VAL 49 PHE 70 +110 VAL 49 ASN 71 +111 VAL 49 LEU 222 +112 VAL 49 THR 223 +113 SER 50 GLN 69 +114 SER 50 PHE 70 +115 ILE 51 GLY 68 +116 ILE 51 GLN 69 +117 ILE 51 PHE 70 +118 HIS 52 SER 66 +119 HIS 52 LEU 67 +120 HIS 52 GLY 68 +121 HIS 52 GLN 69 +122 VAL 53 LYS 65 +123 VAL 53 SER 66 +124 VAL 53 LEU 67 +125 LEU 54 ASN 64 +126 LEU 54 LYS 65 +127 LEU 54 SER 66 +128 GLN 55 ASN 64 +129 GLY 56 ARG 58 +130 GLU 57 LYS 59 +131 ARG 58 ARG 60 +132 LYS 59 ALA 61 +133 ARG 60 ALA 62 +134 ARG 60 ASP 63 +135 ALA 61 ASP 63 +136 ALA 62 ASN 64 +137 LYS 65 LEU 67 +138 SER 66 GLY 68 +139 ILE 75 PRO 77 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 SER 106 LYS 108 +188 ILE 114 ALA 116 +189 LYS 115 SER 117 +190 ALA 116 SER 118 +191 LEU 120 GLU 122 +192 LEU 120 ASP 123 +193 LEU 120 GLU 124 +194 ASN 121 ASP 123 +195 ASN 121 GLU 124 +196 ASN 121 ILE 125 +197 GLU 122 GLU 124 +198 GLU 122 ILE 125 +199 GLU 122 GLN 126 +200 ASP 123 ILE 125 +201 ASP 123 GLN 126 +202 ASP 123 LYS 127 +203 GLU 124 GLN 126 +204 GLU 124 LYS 127 +205 ILE 125 LYS 127 +206 ILE 125 MET 128 +207 GLN 126 MET 128 +208 GLN 126 VAL 129 +209 GLN 126 ARG 130 +210 LYS 127 VAL 129 +211 LYS 127 ARG 130 +212 LYS 127 ASP 131 +213 MET 128 ARG 130 +214 MET 128 ASP 131 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ALA 136 ALA 138 +229 ALA 136 ASP 139 +230 GLU 137 ASP 139 +231 GLU 137 ARG 140 +232 GLU 137 LYS 141 +233 ALA 138 ARG 140 +234 ALA 138 LYS 141 +235 ALA 138 PHE 142 +236 ASP 139 LYS 141 +237 ASP 139 PHE 142 +238 ASP 139 GLU 143 +239 ARG 140 PHE 142 +240 ARG 140 GLU 143 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.701396887145 + VDW energy between peptide-group centers: -387.870677110769 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.51322 + 2 VAL 7 ASN 28 -0.57530 + 3 VAL 7 THR 29 -0.60330 + 4 PRO 9 LYS 27 -0.37044 + 5 LEU 10 ALA 26 -0.41842 + 6 LEU 10 GLN 55 -0.49575 + 7 SER 11 ILE 25 -0.71962 + 8 SER 11 GLN 55 -0.86841 + 9 LEU 12 THR 23 -0.49164 + 10 LEU 12 LEU 24 -0.39221 + 11 LEU 12 LEU 54 -0.67193 + 12 GLY 13 MET 21 -0.34808 + 13 GLY 13 THR 22 -0.44852 + 14 GLY 13 VAL 53 -0.56462 + 15 ILE 14 MET 21 -0.44221 + 16 GLU 15 GLY 19 -0.45184 + 17 GLU 15 VAL 20 -0.81930 + 18 THR 16 GLY 18 -1.25074 + 19 GLY 19 ARG 60 -0.64121 + 20 VAL 20 LYS 59 -0.45367 + 21 VAL 20 ARG 60 -0.57873 + 22 ALA 26 ASN 28 -0.52206 + 23 PRO 32 ILE 91 -0.36578 + 24 THR 33 ASP 90 -0.48377 + 25 LYS 34 THR 88 -0.31566 + 26 LYS 34 PHE 89 -0.45141 + 27 HIS 35 THR 88 -0.44041 + 28 SER 36 VAL 87 -0.39333 + 29 PHE 39 ARG 219 -0.77526 + 30 SER 40 LEU 220 -0.33985 + 31 THR 41 ARG 80 -0.30102 + 32 THR 41 LEU 220 -0.34409 + 33 GLU 43 ASN 45 -0.73896 + 34 GLU 43 PRO 79 -0.67902 + 35 ASP 44 ALA 78 -0.31390 + 36 SER 47 ASP 73 -0.32986 + 37 SER 47 GLY 74 -0.36015 + 38 ALA 48 LEU 72 -0.46323 + 39 VAL 49 THR 223 -0.82717 + 40 SER 50 PHE 70 -0.78225 + 41 ILE 51 GLN 69 -1.01592 + 42 HIS 52 GLY 68 -0.64277 + 43 VAL 53 SER 66 -0.85770 + 44 LEU 54 ASN 64 -0.32555 + 45 LEU 54 LYS 65 -0.53480 + 46 GLN 55 ASN 64 -0.31883 + 47 ARG 60 ALA 62 -0.95422 + 48 ALA 61 ASP 63 -0.88334 + 49 ILE 85 ALA 101 -0.44728 + 50 ILE 85 LYS 102 -0.30315 + 51 GLU 86 ALA 101 -0.33060 + 52 PHE 89 HIS 98 -0.41563 + 53 ASP 90 LEU 97 -0.60682 + 54 ILE 91 GLY 95 -0.45381 + 55 ILE 91 ILE 96 -0.44921 + 56 ASP 92 ASP 94 -0.86673 + 57 ILE 96 ILE 114 -0.34366 + 58 LEU 97 THR 113 -0.60142 + 59 HIS 98 ILE 112 -0.60609 + 60 VAL 99 LYS 111 -0.48169 + 61 SER 100 GLU 109 -0.39141 + 62 SER 100 GLN 110 -0.56859 + 63 ALA 101 LYS 108 -0.31403 + 64 ALA 101 GLU 109 -0.30841 + 65 LYS 102 GLY 107 -0.45974 + 66 ASP 103 ASN 105 -0.73845 + 67 LYS 115 SER 117 -0.88876 + 68 LEU 120 GLU 124 -0.44438 + 69 ASN 121 ASP 123 -1.11605 + 70 ASN 121 GLU 124 -0.72421 + 71 GLU 122 GLU 124 -1.82178 + 72 GLU 122 ILE 125 -0.60863 + 73 ASP 123 ILE 125 -1.05209 + 74 ASP 123 GLN 126 -0.48000 + 75 GLU 124 GLN 126 -1.45224 + 76 GLU 124 LYS 127 -0.69568 + 77 ILE 125 LYS 127 -1.66396 + 78 ILE 125 MET 128 -0.41459 + 79 GLN 126 MET 128 -1.25156 + 80 GLN 126 VAL 129 -0.63918 + 81 LYS 127 VAL 129 -1.36189 + 82 LYS 127 ARG 130 -0.44705 + 83 MET 128 ARG 130 -0.70268 + 84 MET 128 ASP 131 -0.39118 + 85 VAL 129 ASP 131 -1.05922 + 86 ARG 130 ALA 132 -0.52125 + 87 ASP 131 GLU 133 -1.23556 + 88 ASP 131 ALA 134 -0.43000 + 89 ALA 132 ALA 134 -0.89717 + 90 ALA 132 ASN 135 -0.66625 + 91 GLU 133 ASN 135 -1.76676 + 92 ASN 135 GLU 137 -1.14632 + 93 ASN 135 ALA 138 -0.48408 + 94 ALA 136 ALA 138 -1.05404 + 95 ALA 136 ASP 139 -0.52498 + 96 GLU 137 ASP 139 -1.89075 + 97 GLU 137 ARG 140 -0.62791 + 98 ALA 138 ARG 140 -1.18233 + 99 ALA 138 LYS 141 -0.60551 +100 ASP 139 LYS 141 -1.20745 +101 ASP 139 PHE 142 -0.39820 +102 ARG 140 PHE 142 -0.73698 +103 ARG 140 GLU 143 -0.47692 +104 LYS 141 GLU 143 -1.43216 +105 LYS 141 GLU 144 -0.41023 +106 PHE 142 GLU 144 -0.86799 +107 PHE 142 LEU 145 -0.37708 +108 GLU 143 LEU 145 -1.52814 +109 GLU 143 VAL 146 -0.42217 +110 GLU 144 VAL 146 -0.74921 +111 GLU 144 GLN 147 -0.35996 +112 LEU 145 GLN 147 -1.08009 +113 LEU 145 THR 148 -0.35886 +114 VAL 146 THR 148 -0.68939 +115 VAL 146 ARG 149 -0.44278 +116 GLN 147 ARG 149 -1.17726 +117 GLN 147 ASN 150 -0.44036 +118 THR 148 ASN 150 -0.90412 +119 THR 148 GLN 151 -0.33598 +120 ARG 149 GLN 151 -1.58117 +121 ARG 149 GLY 152 -0.48952 +122 ASN 150 GLY 152 -0.98964 +123 ASN 150 ASP 153 -0.33608 +124 GLN 151 ASP 153 -1.08916 +125 GLN 151 HIS 154 -0.56179 +126 GLY 152 HIS 154 -1.80639 +127 GLY 152 LEU 155 -0.81995 +128 ASP 153 LEU 155 -1.39006 +129 ASP 153 LEU 156 -0.64662 +130 HIS 154 LEU 156 -1.16640 +131 HIS 154 HIS 157 -0.57569 +132 LEU 155 HIS 157 -1.00068 +133 LEU 155 SER 158 -0.45912 +134 LEU 156 SER 158 -0.86275 +135 LEU 156 THR 159 -0.47684 +136 HIS 157 THR 159 -0.91705 +137 SER 158 ARG 160 -0.53105 +138 SER 158 LYS 161 -0.37168 +139 THR 159 LYS 161 -1.28715 +140 THR 159 GLN 162 -0.35401 +141 ARG 160 GLN 162 -0.56868 +142 LYS 161 VAL 163 -1.49488 +143 LYS 161 GLU 164 -0.45824 +144 GLN 162 GLU 164 -0.87064 +145 GLN 162 GLU 165 -0.36045 +146 VAL 163 GLU 165 -1.20241 +147 VAL 163 ALA 166 -0.43429 +148 GLU 164 ALA 166 -1.26698 +149 ALA 166 ASP 168 -0.99654 +150 ALA 166 LYS 169 -0.48749 +151 GLY 167 LYS 169 -0.68832 +152 PRO 171 ASP 173 -1.17825 +153 PRO 171 ASP 174 -0.61374 +154 ALA 172 ASP 174 -1.32491 +155 ALA 172 LYS 175 -0.46022 +156 ASP 173 LYS 175 -0.87117 +157 ASP 174 THR 176 -0.81840 +158 ASP 174 ALA 177 -0.32997 +159 LYS 175 ALA 177 -0.89965 +160 LYS 175 ILE 178 -0.43588 +161 THR 176 ILE 178 -1.02660 +162 THR 176 GLU 179 -0.37837 +163 ALA 177 GLU 179 -0.97219 +164 ALA 177 SER 180 -0.49844 +165 ILE 178 SER 180 -1.29988 +166 ILE 178 ALA 181 -0.59196 +167 GLU 179 ALA 181 -1.09788 +168 GLU 179 LEU 182 -0.44714 +169 SER 180 LEU 182 -1.10812 +170 SER 180 THR 183 -0.44444 +171 ALA 181 THR 183 -1.07931 +172 ALA 181 ALA 184 -0.47556 +173 LEU 182 ALA 184 -1.13526 +174 LEU 182 LEU 185 -0.48132 +175 THR 183 LEU 185 -1.10872 +176 THR 183 GLU 186 -0.44315 +177 ALA 184 GLU 186 -1.15999 +178 ALA 184 THR 187 -0.60007 +179 LEU 185 THR 187 -1.39108 +180 LEU 185 ALA 188 -0.58807 +181 GLU 186 ALA 188 -1.11294 +182 GLU 186 LEU 189 -0.37613 +183 THR 187 LEU 189 -1.08061 +184 ALA 188 LYS 190 -0.69456 +185 ASP 193 ALA 195 -0.99424 +186 ASP 193 ALA 196 -0.39793 +187 LYS 194 ALA 196 -1.14877 +188 LYS 194 ILE 197 -0.59518 +189 ALA 195 ILE 197 -1.37473 +190 ALA 195 GLU 198 -0.82414 +191 ALA 196 GLU 198 -1.37930 +192 ALA 196 ALA 199 -0.48947 +193 ILE 197 ALA 199 -0.89330 +194 ILE 197 LYS 200 -0.47456 +195 GLU 198 LYS 200 -1.17788 +196 GLU 198 MET 201 -0.40259 +197 ALA 199 MET 201 -0.88516 +198 ALA 199 GLN 202 -0.39375 +199 LYS 200 GLN 202 -1.54383 +200 LYS 200 GLU 203 -0.52626 +201 MET 201 GLU 203 -1.17426 +202 MET 201 LEU 204 -0.55909 +203 GLN 202 LEU 204 -1.64303 +204 GLN 202 ALA 205 -0.80986 +205 GLU 203 ALA 205 -1.44065 +206 GLU 203 GLN 206 -0.39587 +207 LEU 204 GLN 206 -0.87790 +208 LEU 204 VAL 207 -0.34085 +209 ALA 205 VAL 207 -0.63142 +210 SER 208 LYS 210 -0.98641 +211 SER 208 LEU 211 -0.40761 +212 GLN 209 LEU 211 -0.87303 +213 GLN 209 MET 212 -0.37008 +214 LYS 210 MET 212 -1.22629 +215 LYS 210 GLU 213 -0.51690 +216 LEU 211 GLU 213 -1.37210 +217 LEU 211 ILE 214 -0.75781 +218 MET 212 ILE 214 -1.35598 +219 MET 212 ALA 215 -0.62284 +220 GLU 213 ALA 215 -1.00530 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.51322 + 2 VAL 7 THR 29 -0.60330 + 3 PRO 9 LYS 27 -0.37044 + 4 LEU 10 ALA 26 -0.41842 + 5 SER 11 ILE 25 -0.71962 + 6 SER 11 GLN 55 -0.86841 + 7 LEU 12 THR 23 -0.49164 + 8 LEU 12 LEU 54 -0.67193 + 9 GLY 13 THR 22 -0.44852 + 10 GLY 13 VAL 53 -0.56462 + 11 ILE 14 MET 21 -0.44221 + 12 GLU 15 VAL 20 -0.81930 + 13 THR 16 GLY 18 -1.25074 + 14 GLY 19 ARG 60 -0.64121 + 15 VAL 20 LYS 59 -0.45367 + 16 ALA 26 ASN 28 -0.52206 + 17 PRO 32 ILE 91 -0.36578 + 18 THR 33 ASP 90 -0.48377 + 19 LYS 34 PHE 89 -0.45141 + 20 HIS 35 THR 88 -0.44041 + 21 SER 36 VAL 87 -0.39333 + 22 PHE 39 ARG 219 -0.77526 + 23 THR 41 ARG 80 -0.30102 + 24 THR 41 LEU 220 -0.34409 + 25 GLU 43 ASN 45 -0.73896 + 26 GLU 43 PRO 79 -0.67902 + 27 ASP 44 ALA 78 -0.31390 + 28 SER 47 GLY 74 -0.36015 + 29 ALA 48 LEU 72 -0.46323 + 30 VAL 49 THR 223 -0.82717 + 31 SER 50 PHE 70 -0.78225 + 32 ILE 51 GLN 69 -1.01592 + 33 HIS 52 GLY 68 -0.64277 + 34 VAL 53 SER 66 -0.85770 + 35 LEU 54 LYS 65 -0.53480 + 36 GLN 55 ASN 64 -0.31883 + 37 ARG 60 ALA 62 -0.95422 + 38 ALA 61 ASP 63 -0.88334 + 39 ILE 85 ALA 101 -0.44728 + 40 PHE 89 HIS 98 -0.41563 + 41 ASP 90 LEU 97 -0.60682 + 42 ILE 91 GLY 95 -0.45381 + 43 ASP 92 ASP 94 -0.86673 + 44 ILE 96 ILE 114 -0.34366 + 45 LEU 97 THR 113 -0.60142 + 46 HIS 98 ILE 112 -0.60609 + 47 VAL 99 LYS 111 -0.48169 + 48 SER 100 GLN 110 -0.56859 + 49 ALA 101 LYS 108 -0.31403 + 50 LYS 102 GLY 107 -0.45974 + 51 ASP 103 ASN 105 -0.73845 + 52 LYS 115 SER 117 -0.88876 + 53 LEU 120 GLU 124 -0.44438 + 54 ASN 121 ASP 123 -1.11605 + 55 ASN 121 GLU 124 -0.72421 + 56 GLU 122 GLU 124 -1.82178 + 57 GLU 122 ILE 125 -0.60863 + 58 ASP 123 ILE 125 -1.05209 + 59 ASP 123 GLN 126 -0.48000 + 60 GLU 124 GLN 126 -1.45224 + 61 GLU 124 LYS 127 -0.69568 + 62 ILE 125 LYS 127 -1.66396 + 63 ILE 125 MET 128 -0.41459 + 64 GLN 126 MET 128 -1.25156 + 65 GLN 126 VAL 129 -0.63918 + 66 LYS 127 VAL 129 -1.36189 + 67 LYS 127 ARG 130 -0.44705 + 68 MET 128 ARG 130 -0.70268 + 69 MET 128 ASP 131 -0.39118 + 70 VAL 129 ASP 131 -1.05922 + 71 ARG 130 ALA 132 -0.52125 + 72 ASP 131 GLU 133 -1.23556 + 73 ASP 131 ALA 134 -0.43000 + 74 ALA 132 ALA 134 -0.89717 + 75 ALA 132 ASN 135 -0.66625 + 76 GLU 133 ASN 135 -1.76676 + 77 ASN 135 GLU 137 -1.14632 + 78 ASN 135 ALA 138 -0.48408 + 79 ALA 136 ALA 138 -1.05404 + 80 ALA 136 ASP 139 -0.52498 + 81 GLU 137 ASP 139 -1.89075 + 82 GLU 137 ARG 140 -0.62791 + 83 ALA 138 ARG 140 -1.18233 + 84 ALA 138 LYS 141 -0.60551 + 85 ASP 139 LYS 141 -1.20745 + 86 ASP 139 PHE 142 -0.39820 + 87 ARG 140 PHE 142 -0.73698 + 88 ARG 140 GLU 143 -0.47692 + 89 LYS 141 GLU 143 -1.43216 + 90 LYS 141 GLU 144 -0.41023 + 91 PHE 142 GLU 144 -0.86799 + 92 PHE 142 LEU 145 -0.37708 + 93 GLU 143 LEU 145 -1.52814 + 94 GLU 143 VAL 146 -0.42217 + 95 GLU 144 VAL 146 -0.74921 + 96 GLU 144 GLN 147 -0.35996 + 97 LEU 145 GLN 147 -1.08009 + 98 LEU 145 THR 148 -0.35886 + 99 VAL 146 THR 148 -0.68939 +100 VAL 146 ARG 149 -0.44278 +101 GLN 147 ARG 149 -1.17726 +102 GLN 147 ASN 150 -0.44036 +103 THR 148 ASN 150 -0.90412 +104 THR 148 GLN 151 -0.33598 +105 ARG 149 GLN 151 -1.58117 +106 ARG 149 GLY 152 -0.48952 +107 ASN 150 GLY 152 -0.98964 +108 ASN 150 ASP 153 -0.33608 +109 GLN 151 ASP 153 -1.08916 +110 GLN 151 HIS 154 -0.56179 +111 GLY 152 HIS 154 -1.80639 +112 GLY 152 LEU 155 -0.81995 +113 ASP 153 LEU 155 -1.39006 +114 ASP 153 LEU 156 -0.64662 +115 HIS 154 LEU 156 -1.16640 +116 HIS 154 HIS 157 -0.57569 +117 LEU 155 HIS 157 -1.00068 +118 LEU 155 SER 158 -0.45912 +119 LEU 156 SER 158 -0.86275 +120 LEU 156 THR 159 -0.47684 +121 HIS 157 THR 159 -0.91705 +122 SER 158 ARG 160 -0.53105 +123 SER 158 LYS 161 -0.37168 +124 THR 159 LYS 161 -1.28715 +125 THR 159 GLN 162 -0.35401 +126 ARG 160 GLN 162 -0.56868 +127 LYS 161 VAL 163 -1.49488 +128 LYS 161 GLU 164 -0.45824 +129 GLN 162 GLU 164 -0.87064 +130 GLN 162 GLU 165 -0.36045 +131 VAL 163 GLU 165 -1.20241 +132 VAL 163 ALA 166 -0.43429 +133 GLU 164 ALA 166 -1.26698 +134 ALA 166 ASP 168 -0.99654 +135 ALA 166 LYS 169 -0.48749 +136 GLY 167 LYS 169 -0.68832 +137 PRO 171 ASP 173 -1.17825 +138 PRO 171 ASP 174 -0.61374 +139 ALA 172 ASP 174 -1.32491 +140 ALA 172 LYS 175 -0.46022 +141 ASP 173 LYS 175 -0.87117 +142 ASP 174 THR 176 -0.81840 +143 ASP 174 ALA 177 -0.32997 +144 LYS 175 ALA 177 -0.89965 +145 LYS 175 ILE 178 -0.43588 +146 THR 176 ILE 178 -1.02660 +147 THR 176 GLU 179 -0.37837 +148 ALA 177 GLU 179 -0.97219 +149 ALA 177 SER 180 -0.49844 +150 ILE 178 SER 180 -1.29988 +151 ILE 178 ALA 181 -0.59196 +152 GLU 179 ALA 181 -1.09788 +153 GLU 179 LEU 182 -0.44714 +154 SER 180 LEU 182 -1.10812 +155 SER 180 THR 183 -0.44444 +156 ALA 181 THR 183 -1.07931 +157 ALA 181 ALA 184 -0.47556 +158 LEU 182 ALA 184 -1.13526 +159 LEU 182 LEU 185 -0.48132 +160 THR 183 LEU 185 -1.10872 +161 THR 183 GLU 186 -0.44315 +162 ALA 184 GLU 186 -1.15999 +163 ALA 184 THR 187 -0.60007 +164 LEU 185 THR 187 -1.39108 +165 LEU 185 ALA 188 -0.58807 +166 GLU 186 ALA 188 -1.11294 +167 GLU 186 LEU 189 -0.37613 +168 THR 187 LEU 189 -1.08061 +169 ALA 188 LYS 190 -0.69456 +170 ASP 193 ALA 195 -0.99424 +171 ASP 193 ALA 196 -0.39793 +172 LYS 194 ALA 196 -1.14877 +173 LYS 194 ILE 197 -0.59518 +174 ALA 195 ILE 197 -1.37473 +175 ALA 195 GLU 198 -0.82414 +176 ALA 196 GLU 198 -1.37930 +177 ALA 196 ALA 199 -0.48947 +178 ILE 197 ALA 199 -0.89330 +179 ILE 197 LYS 200 -0.47456 +180 GLU 198 LYS 200 -1.17788 +181 GLU 198 MET 201 -0.40259 +182 ALA 199 MET 201 -0.88516 +183 ALA 199 GLN 202 -0.39375 +184 LYS 200 GLN 202 -1.54383 +185 LYS 200 GLU 203 -0.52626 +186 MET 201 GLU 203 -1.17426 +187 MET 201 LEU 204 -0.55909 +188 GLN 202 LEU 204 -1.64303 +189 GLN 202 ALA 205 -0.80986 +190 GLU 203 ALA 205 -1.44065 +191 GLU 203 GLN 206 -0.39587 +192 LEU 204 GLN 206 -0.87790 +193 LEU 204 VAL 207 -0.34085 +194 ALA 205 VAL 207 -0.63142 +195 SER 208 LYS 210 -0.98641 +196 SER 208 LEU 211 -0.40761 +197 GLN 209 LEU 211 -0.87303 +198 GLN 209 MET 212 -0.37008 +199 LYS 210 MET 212 -1.22629 +200 LYS 210 GLU 213 -0.51690 +201 LEU 211 GLU 213 -1.37210 +202 LEU 211 ILE 214 -0.75781 +203 MET 212 ILE 214 -1.35598 +204 MET 212 ALA 215 -0.62284 +205 GLU 213 ALA 215 -1.00530 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 95 100 114 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 96 101 115 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.382528392360692 1 + roznica 0.382762531434255 1 + roznica 0.382982148305848 1 + roznica 0.383186907497254 1 + roznica 0.383376496918288 1 + roznica 0.383550628940028 1 + roznica 0.383709041478093 1 + roznica 0.383851499125268 1 + roznica 0.383977794418525 1 +Velocities reset to random values, time 7.00 +Momenta zeroed out, time 7.00 + roznica 0.384087379769934 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 PRO 79 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 PRO 79 GLY 81 +138 ARG 80 MET 82 +139 GLY 81 PRO 83 +140 ILE 85 ALA 101 +141 ILE 85 LYS 102 +142 GLU 86 SER 100 +143 GLU 86 ALA 101 +144 VAL 87 VAL 99 +145 VAL 87 SER 100 +146 THR 88 HIS 98 +147 THR 88 VAL 99 +148 PHE 89 LEU 97 +149 PHE 89 HIS 98 +150 ASP 90 ILE 96 +151 ASP 90 LEU 97 +152 ILE 91 ALA 93 +153 ILE 91 ASP 94 +154 ILE 91 GLY 95 +155 ILE 91 ILE 96 +156 ILE 91 LEU 97 +157 ASP 92 ASP 94 +158 ASP 92 GLY 95 +159 ALA 93 GLY 95 +160 ASP 94 ILE 96 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 SER 106 LYS 108 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.778852466399 + VDW energy between peptide-group centers: -387.568551396862 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.50653 + 2 VAL 7 ASN 28 -0.57513 + 3 VAL 7 THR 29 -0.60351 + 4 PRO 9 LYS 27 -0.36937 + 5 LEU 10 ALA 26 -0.41807 + 6 LEU 10 GLN 55 -0.49672 + 7 LEU 10 GLY 56 -0.30124 + 8 SER 11 ILE 25 -0.71244 + 9 SER 11 GLN 55 -0.86665 + 10 LEU 12 THR 23 -0.48955 + 11 LEU 12 LEU 24 -0.39265 + 12 LEU 12 LEU 54 -0.67266 + 13 GLY 13 MET 21 -0.35344 + 14 GLY 13 THR 22 -0.45168 + 15 GLY 13 VAL 53 -0.56460 + 16 ILE 14 MET 21 -0.44336 + 17 GLU 15 GLY 19 -0.45038 + 18 GLU 15 VAL 20 -0.82532 + 19 THR 16 GLY 18 -1.23909 + 20 GLY 19 ARG 60 -0.63816 + 21 VAL 20 LYS 59 -0.45249 + 22 VAL 20 ARG 60 -0.57553 + 23 ALA 26 ASN 28 -0.52127 + 24 PRO 32 ILE 91 -0.36530 + 25 THR 33 ASP 90 -0.48454 + 26 LYS 34 THR 88 -0.31552 + 27 LYS 34 PHE 89 -0.45133 + 28 HIS 35 THR 88 -0.44021 + 29 SER 36 VAL 87 -0.39349 + 30 PHE 39 ARG 219 -0.77025 + 31 SER 40 LEU 220 -0.34292 + 32 THR 41 ARG 80 -0.30112 + 33 THR 41 LEU 220 -0.34646 + 34 GLU 43 ASN 45 -0.74728 + 35 GLU 43 PRO 79 -0.68421 + 36 ASP 44 ALA 78 -0.31502 + 37 SER 47 ASP 73 -0.32912 + 38 SER 47 GLY 74 -0.35986 + 39 ALA 48 LEU 72 -0.46848 + 40 VAL 49 THR 223 -0.82537 + 41 SER 50 PHE 70 -0.79159 + 42 ILE 51 GLN 69 -1.02441 + 43 HIS 52 GLY 68 -0.64266 + 44 VAL 53 SER 66 -0.85119 + 45 LEU 54 ASN 64 -0.32552 + 46 LEU 54 LYS 65 -0.53430 + 47 GLN 55 ASN 64 -0.31923 + 48 ARG 60 ALA 62 -0.94957 + 49 ALA 61 ASP 63 -0.89564 + 50 ILE 85 ALA 101 -0.44296 + 51 ILE 85 LYS 102 -0.30182 + 52 GLU 86 ALA 101 -0.33118 + 53 PHE 89 HIS 98 -0.41344 + 54 ASP 90 LEU 97 -0.60146 + 55 ILE 91 GLY 95 -0.45095 + 56 ILE 91 ILE 96 -0.45076 + 57 ASP 92 ASP 94 -0.86563 + 58 GLY 95 LYS 115 -0.30108 + 59 ILE 96 ILE 114 -0.34624 + 60 LEU 97 THR 113 -0.60556 + 61 HIS 98 ILE 112 -0.60985 + 62 VAL 99 LYS 111 -0.48623 + 63 SER 100 GLU 109 -0.39006 + 64 SER 100 GLN 110 -0.57553 + 65 ALA 101 LYS 108 -0.31441 + 66 ALA 101 GLU 109 -0.30831 + 67 LYS 102 GLY 107 -0.45405 + 68 ASP 103 ASN 105 -0.74237 + 69 LYS 115 SER 117 -0.88882 + 70 LEU 120 GLU 124 -0.44511 + 71 ASN 121 ASP 123 -1.11578 + 72 ASN 121 GLU 124 -0.73349 + 73 GLU 122 GLU 124 -1.85080 + 74 GLU 122 ILE 125 -0.61691 + 75 ASP 123 ILE 125 -1.05087 + 76 ASP 123 GLN 126 -0.48073 + 77 GLU 124 GLN 126 -1.43746 + 78 GLU 124 LYS 127 -0.69575 + 79 ILE 125 LYS 127 -1.66670 + 80 ILE 125 MET 128 -0.41530 + 81 GLN 126 MET 128 -1.25114 + 82 GLN 126 VAL 129 -0.63976 + 83 LYS 127 VAL 129 -1.34664 + 84 LYS 127 ARG 130 -0.44448 + 85 MET 128 ARG 130 -0.70026 + 86 MET 128 ASP 131 -0.39133 + 87 VAL 129 ASP 131 -1.05959 + 88 ARG 130 ALA 132 -0.51758 + 89 ASP 131 GLU 133 -1.22422 + 90 ASP 131 ALA 134 -0.42812 + 91 ALA 132 ALA 134 -0.89364 + 92 ALA 132 ASN 135 -0.67376 + 93 GLU 133 ASN 135 -1.79809 + 94 ASN 135 GLU 137 -1.13658 + 95 ASN 135 ALA 138 -0.48312 + 96 ALA 136 ALA 138 -1.05293 + 97 ALA 136 ASP 139 -0.52369 + 98 GLU 137 ASP 139 -1.88754 + 99 GLU 137 ARG 140 -0.62385 +100 ALA 138 ARG 140 -1.17607 +101 ALA 138 LYS 141 -0.60479 +102 ASP 139 LYS 141 -1.20295 +103 ASP 139 PHE 142 -0.39809 +104 ARG 140 PHE 142 -0.74282 +105 ARG 140 GLU 143 -0.47723 +106 LYS 141 GLU 143 -1.41306 +107 LYS 141 GLU 144 -0.40932 +108 PHE 142 GLU 144 -0.86861 +109 PHE 142 LEU 145 -0.37534 +110 GLU 143 LEU 145 -1.54192 +111 GLU 143 VAL 146 -0.42518 +112 GLU 144 VAL 146 -0.74884 +113 GLU 144 GLN 147 -0.36137 +114 LEU 145 GLN 147 -1.08042 +115 LEU 145 THR 148 -0.35774 +116 VAL 146 THR 148 -0.68896 +117 VAL 146 ARG 149 -0.43836 +118 GLN 147 ARG 149 -1.15872 +119 GLN 147 ASN 150 -0.43799 +120 THR 148 ASN 150 -0.90552 +121 THR 148 GLN 151 -0.33561 +122 ARG 149 GLN 151 -1.60741 +123 ARG 149 GLY 152 -0.49272 +124 ASN 150 GLY 152 -0.98293 +125 ASN 150 ASP 153 -0.33398 +126 GLN 151 ASP 153 -1.08052 +127 GLN 151 HIS 154 -0.55966 +128 GLY 152 HIS 154 -1.81212 +129 GLY 152 LEU 155 -0.82612 +130 ASP 153 LEU 155 -1.39923 +131 ASP 153 LEU 156 -0.65408 +132 HIS 154 LEU 156 -1.17308 +133 HIS 154 HIS 157 -0.57839 +134 LEU 155 HIS 157 -1.00278 +135 LEU 155 SER 158 -0.45598 +136 LEU 156 SER 158 -0.85461 +137 LEU 156 THR 159 -0.47298 +138 HIS 157 THR 159 -0.90550 +139 SER 158 ARG 160 -0.53264 +140 SER 158 LYS 161 -0.37201 +141 THR 159 LYS 161 -1.27836 +142 THR 159 GLN 162 -0.35695 +143 ARG 160 GLN 162 -0.57136 +144 LYS 161 VAL 163 -1.50593 +145 LYS 161 GLU 164 -0.45912 +146 GLN 162 GLU 164 -0.85420 +147 GLN 162 GLU 165 -0.35718 +148 VAL 163 GLU 165 -1.19544 +149 VAL 163 ALA 166 -0.43312 +150 GLU 164 ALA 166 -1.27027 +151 ALA 166 ASP 168 -0.99342 +152 ALA 166 LYS 169 -0.48771 +153 GLY 167 LYS 169 -0.68652 +154 PRO 171 ASP 173 -1.18094 +155 PRO 171 ASP 174 -0.61064 +156 ALA 172 ASP 174 -1.31164 +157 ALA 172 LYS 175 -0.46068 +158 ASP 173 LYS 175 -0.87912 +159 ASP 174 THR 176 -0.81970 +160 ASP 174 ALA 177 -0.33190 +161 LYS 175 ALA 177 -0.89845 +162 LYS 175 ILE 178 -0.43714 +163 THR 176 ILE 178 -1.02818 +164 THR 176 GLU 179 -0.37803 +165 ALA 177 GLU 179 -0.96975 +166 ALA 177 SER 180 -0.49962 +167 ILE 178 SER 180 -1.30561 +168 ILE 178 ALA 181 -0.58993 +169 GLU 179 ALA 181 -1.08935 +170 GLU 179 LEU 182 -0.44604 +171 SER 180 LEU 182 -1.10809 +172 SER 180 THR 183 -0.44370 +173 ALA 181 THR 183 -1.07697 +174 ALA 181 ALA 184 -0.47440 +175 LEU 182 ALA 184 -1.13046 +176 LEU 182 LEU 185 -0.47882 +177 THR 183 LEU 185 -1.10750 +178 THR 183 GLU 186 -0.44287 +179 ALA 184 GLU 186 -1.15868 +180 ALA 184 THR 187 -0.60374 +181 LEU 185 THR 187 -1.40505 +182 LEU 185 ALA 188 -0.59170 +183 GLU 186 ALA 188 -1.11652 +184 GLU 186 LEU 189 -0.37663 +185 THR 187 LEU 189 -1.08090 +186 ALA 188 LYS 190 -0.69390 +187 ASP 193 ALA 195 -0.99246 +188 ASP 193 ALA 196 -0.39788 +189 LYS 194 ALA 196 -1.15743 +190 LYS 194 ILE 197 -0.59810 +191 ALA 195 ILE 197 -1.37862 +192 ALA 195 GLU 198 -0.82402 +193 ALA 196 GLU 198 -1.37452 +194 ALA 196 ALA 199 -0.49157 +195 ILE 197 ALA 199 -0.90322 +196 ILE 197 LYS 200 -0.47783 +197 GLU 198 LYS 200 -1.17745 +198 GLU 198 MET 201 -0.40435 +199 ALA 199 MET 201 -0.89161 +200 ALA 199 GLN 202 -0.39294 +201 LYS 200 GLN 202 -1.53455 +202 LYS 200 GLU 203 -0.52523 +203 MET 201 GLU 203 -1.17741 +204 MET 201 LEU 204 -0.56001 +205 GLN 202 LEU 204 -1.64804 +206 GLN 202 ALA 205 -0.81697 +207 GLU 203 ALA 205 -1.45297 +208 GLU 203 GLN 206 -0.39816 +209 LEU 204 GLN 206 -0.88163 +210 LEU 204 VAL 207 -0.33971 +211 ALA 205 VAL 207 -0.62869 +212 SER 208 LYS 210 -0.99155 +213 SER 208 LEU 211 -0.40944 +214 GLN 209 LEU 211 -0.87679 +215 GLN 209 MET 212 -0.37040 +216 LYS 210 MET 212 -1.22263 +217 LYS 210 GLU 213 -0.51967 +218 LEU 211 GLU 213 -1.37766 +219 LEU 211 ILE 214 -0.76467 +220 MET 212 ILE 214 -1.36986 +221 MET 212 ALA 215 -0.62393 +222 GLU 213 ALA 215 -0.99630 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.50653 + 2 VAL 7 THR 29 -0.60351 + 3 PRO 9 LYS 27 -0.36937 + 4 LEU 10 ALA 26 -0.41807 + 5 LEU 10 GLY 56 -0.30124 + 6 SER 11 ILE 25 -0.71244 + 7 SER 11 GLN 55 -0.86665 + 8 LEU 12 THR 23 -0.48955 + 9 LEU 12 LEU 54 -0.67266 + 10 GLY 13 THR 22 -0.45168 + 11 GLY 13 VAL 53 -0.56460 + 12 ILE 14 MET 21 -0.44336 + 13 GLU 15 VAL 20 -0.82532 + 14 THR 16 GLY 18 -1.23909 + 15 GLY 19 ARG 60 -0.63816 + 16 VAL 20 LYS 59 -0.45249 + 17 ALA 26 ASN 28 -0.52127 + 18 PRO 32 ILE 91 -0.36530 + 19 THR 33 ASP 90 -0.48454 + 20 LYS 34 PHE 89 -0.45133 + 21 HIS 35 THR 88 -0.44021 + 22 SER 36 VAL 87 -0.39349 + 23 PHE 39 ARG 219 -0.77025 + 24 THR 41 ARG 80 -0.30112 + 25 THR 41 LEU 220 -0.34646 + 26 GLU 43 ASN 45 -0.74728 + 27 GLU 43 PRO 79 -0.68421 + 28 ASP 44 ALA 78 -0.31502 + 29 SER 47 GLY 74 -0.35986 + 30 ALA 48 LEU 72 -0.46848 + 31 VAL 49 THR 223 -0.82537 + 32 SER 50 PHE 70 -0.79159 + 33 ILE 51 GLN 69 -1.02441 + 34 HIS 52 GLY 68 -0.64266 + 35 VAL 53 SER 66 -0.85119 + 36 LEU 54 LYS 65 -0.53430 + 37 GLN 55 ASN 64 -0.31923 + 38 ARG 60 ALA 62 -0.94957 + 39 ALA 61 ASP 63 -0.89564 + 40 ILE 85 ALA 101 -0.44296 + 41 PHE 89 HIS 98 -0.41344 + 42 ASP 90 LEU 97 -0.60146 + 43 ILE 91 GLY 95 -0.45095 + 44 ASP 92 ASP 94 -0.86563 + 45 GLY 95 LYS 115 -0.30108 + 46 ILE 96 ILE 114 -0.34624 + 47 LEU 97 THR 113 -0.60556 + 48 HIS 98 ILE 112 -0.60985 + 49 VAL 99 LYS 111 -0.48623 + 50 SER 100 GLN 110 -0.57553 + 51 ALA 101 LYS 108 -0.31441 + 52 LYS 102 GLY 107 -0.45405 + 53 ASP 103 ASN 105 -0.74237 + 54 LYS 115 SER 117 -0.88882 + 55 LEU 120 GLU 124 -0.44511 + 56 ASN 121 ASP 123 -1.11578 + 57 ASN 121 GLU 124 -0.73349 + 58 GLU 122 GLU 124 -1.85080 + 59 GLU 122 ILE 125 -0.61691 + 60 ASP 123 ILE 125 -1.05087 + 61 ASP 123 GLN 126 -0.48073 + 62 GLU 124 GLN 126 -1.43746 + 63 GLU 124 LYS 127 -0.69575 + 64 ILE 125 LYS 127 -1.66670 + 65 ILE 125 MET 128 -0.41530 + 66 GLN 126 MET 128 -1.25114 + 67 GLN 126 VAL 129 -0.63976 + 68 LYS 127 VAL 129 -1.34664 + 69 LYS 127 ARG 130 -0.44448 + 70 MET 128 ARG 130 -0.70026 + 71 MET 128 ASP 131 -0.39133 + 72 VAL 129 ASP 131 -1.05959 + 73 ARG 130 ALA 132 -0.51758 + 74 ASP 131 GLU 133 -1.22422 + 75 ASP 131 ALA 134 -0.42812 + 76 ALA 132 ALA 134 -0.89364 + 77 ALA 132 ASN 135 -0.67376 + 78 GLU 133 ASN 135 -1.79809 + 79 ASN 135 GLU 137 -1.13658 + 80 ASN 135 ALA 138 -0.48312 + 81 ALA 136 ALA 138 -1.05293 + 82 ALA 136 ASP 139 -0.52369 + 83 GLU 137 ASP 139 -1.88754 + 84 GLU 137 ARG 140 -0.62385 + 85 ALA 138 ARG 140 -1.17607 + 86 ALA 138 LYS 141 -0.60479 + 87 ASP 139 LYS 141 -1.20295 + 88 ASP 139 PHE 142 -0.39809 + 89 ARG 140 PHE 142 -0.74282 + 90 ARG 140 GLU 143 -0.47723 + 91 LYS 141 GLU 143 -1.41306 + 92 LYS 141 GLU 144 -0.40932 + 93 PHE 142 GLU 144 -0.86861 + 94 PHE 142 LEU 145 -0.37534 + 95 GLU 143 LEU 145 -1.54192 + 96 GLU 143 VAL 146 -0.42518 + 97 GLU 144 VAL 146 -0.74884 + 98 GLU 144 GLN 147 -0.36137 + 99 LEU 145 GLN 147 -1.08042 +100 LEU 145 THR 148 -0.35774 +101 VAL 146 THR 148 -0.68896 +102 VAL 146 ARG 149 -0.43836 +103 GLN 147 ARG 149 -1.15872 +104 GLN 147 ASN 150 -0.43799 +105 THR 148 ASN 150 -0.90552 +106 THR 148 GLN 151 -0.33561 +107 ARG 149 GLN 151 -1.60741 +108 ARG 149 GLY 152 -0.49272 +109 ASN 150 GLY 152 -0.98293 +110 ASN 150 ASP 153 -0.33398 +111 GLN 151 ASP 153 -1.08052 +112 GLN 151 HIS 154 -0.55966 +113 GLY 152 HIS 154 -1.81212 +114 GLY 152 LEU 155 -0.82612 +115 ASP 153 LEU 155 -1.39923 +116 ASP 153 LEU 156 -0.65408 +117 HIS 154 LEU 156 -1.17308 +118 HIS 154 HIS 157 -0.57839 +119 LEU 155 HIS 157 -1.00278 +120 LEU 155 SER 158 -0.45598 +121 LEU 156 SER 158 -0.85461 +122 LEU 156 THR 159 -0.47298 +123 HIS 157 THR 159 -0.90550 +124 SER 158 ARG 160 -0.53264 +125 SER 158 LYS 161 -0.37201 +126 THR 159 LYS 161 -1.27836 +127 THR 159 GLN 162 -0.35695 +128 ARG 160 GLN 162 -0.57136 +129 LYS 161 VAL 163 -1.50593 +130 LYS 161 GLU 164 -0.45912 +131 GLN 162 GLU 164 -0.85420 +132 GLN 162 GLU 165 -0.35718 +133 VAL 163 GLU 165 -1.19544 +134 VAL 163 ALA 166 -0.43312 +135 GLU 164 ALA 166 -1.27027 +136 ALA 166 ASP 168 -0.99342 +137 ALA 166 LYS 169 -0.48771 +138 GLY 167 LYS 169 -0.68652 +139 PRO 171 ASP 173 -1.18094 +140 PRO 171 ASP 174 -0.61064 +141 ALA 172 ASP 174 -1.31164 +142 ALA 172 LYS 175 -0.46068 +143 ASP 173 LYS 175 -0.87912 +144 ASP 174 THR 176 -0.81970 +145 ASP 174 ALA 177 -0.33190 +146 LYS 175 ALA 177 -0.89845 +147 LYS 175 ILE 178 -0.43714 +148 THR 176 ILE 178 -1.02818 +149 THR 176 GLU 179 -0.37803 +150 ALA 177 GLU 179 -0.96975 +151 ALA 177 SER 180 -0.49962 +152 ILE 178 SER 180 -1.30561 +153 ILE 178 ALA 181 -0.58993 +154 GLU 179 ALA 181 -1.08935 +155 GLU 179 LEU 182 -0.44604 +156 SER 180 LEU 182 -1.10809 +157 SER 180 THR 183 -0.44370 +158 ALA 181 THR 183 -1.07697 +159 ALA 181 ALA 184 -0.47440 +160 LEU 182 ALA 184 -1.13046 +161 LEU 182 LEU 185 -0.47882 +162 THR 183 LEU 185 -1.10750 +163 THR 183 GLU 186 -0.44287 +164 ALA 184 GLU 186 -1.15868 +165 ALA 184 THR 187 -0.60374 +166 LEU 185 THR 187 -1.40505 +167 LEU 185 ALA 188 -0.59170 +168 GLU 186 ALA 188 -1.11652 +169 GLU 186 LEU 189 -0.37663 +170 THR 187 LEU 189 -1.08090 +171 ALA 188 LYS 190 -0.69390 +172 ASP 193 ALA 195 -0.99246 +173 ASP 193 ALA 196 -0.39788 +174 LYS 194 ALA 196 -1.15743 +175 LYS 194 ILE 197 -0.59810 +176 ALA 195 ILE 197 -1.37862 +177 ALA 195 GLU 198 -0.82402 +178 ALA 196 GLU 198 -1.37452 +179 ALA 196 ALA 199 -0.49157 +180 ILE 197 ALA 199 -0.90322 +181 ILE 197 LYS 200 -0.47783 +182 GLU 198 LYS 200 -1.17745 +183 GLU 198 MET 201 -0.40435 +184 ALA 199 MET 201 -0.89161 +185 ALA 199 GLN 202 -0.39294 +186 LYS 200 GLN 202 -1.53455 +187 LYS 200 GLU 203 -0.52523 +188 MET 201 GLU 203 -1.17741 +189 MET 201 LEU 204 -0.56001 +190 GLN 202 LEU 204 -1.64804 +191 GLN 202 ALA 205 -0.81697 +192 GLU 203 ALA 205 -1.45297 +193 GLU 203 GLN 206 -0.39816 +194 LEU 204 GLN 206 -0.88163 +195 LEU 204 VAL 207 -0.33971 +196 ALA 205 VAL 207 -0.62869 +197 SER 208 LYS 210 -0.99155 +198 SER 208 LEU 211 -0.40944 +199 GLN 209 LEU 211 -0.87679 +200 GLN 209 MET 212 -0.37040 +201 LYS 210 MET 212 -1.22263 +202 LYS 210 GLU 213 -0.51967 +203 LEU 211 GLU 213 -1.37766 +204 LEU 211 ILE 214 -0.76467 +205 MET 212 ILE 214 -1.36986 +206 MET 212 ALA 215 -0.62393 +207 GLU 213 ALA 215 -0.99630 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.384177310759541 1 + roznica 0.384250707556218 1 + roznica 0.384307506193799 1 + roznica 0.384347679635179 1 + roznica 0.384371239097852 1 + roznica 0.384378234858487 1 + roznica 0.384368756464022 1 + roznica 0.384342932372062 1 + roznica 0.384300929062213 1 + roznica 0.384242949644203 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 PRO 79 + 90 ALA 42 ARG 80 + 91 GLU 43 ASN 45 + 92 GLU 43 PRO 79 + 93 ASP 44 GLN 46 + 94 ASP 44 PRO 77 + 95 ASP 44 ALA 78 + 96 ASP 44 PRO 79 + 97 ASN 45 SER 47 + 98 ASN 45 PRO 77 + 99 GLN 46 ALA 48 +100 SER 47 ASP 73 +101 SER 47 GLY 74 +102 ALA 48 ASN 71 +103 ALA 48 LEU 72 +104 ALA 48 ASP 73 +105 ALA 48 THR 223 +106 VAL 49 PHE 70 +107 VAL 49 ASN 71 +108 VAL 49 LEU 222 +109 VAL 49 THR 223 +110 SER 50 GLN 69 +111 SER 50 PHE 70 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 PRO 79 GLY 81 +138 ARG 80 MET 82 +139 GLY 81 PRO 83 +140 ILE 85 ALA 101 +141 ILE 85 LYS 102 +142 GLU 86 SER 100 +143 GLU 86 ALA 101 +144 VAL 87 VAL 99 +145 VAL 87 SER 100 +146 THR 88 HIS 98 +147 THR 88 VAL 99 +148 PHE 89 LEU 97 +149 PHE 89 HIS 98 +150 ASP 90 ILE 96 +151 ASP 90 LEU 97 +152 ILE 91 ALA 93 +153 ILE 91 ASP 94 +154 ILE 91 GLY 95 +155 ILE 91 ILE 96 +156 ILE 91 LEU 97 +157 ASP 92 ASP 94 +158 ASP 92 GLY 95 +159 ALA 93 GLY 95 +160 ASP 94 ILE 96 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 SER 106 LYS 108 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.665785458892 + VDW energy between peptide-group centers: -388.145777946848 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.49898 + 2 VAL 7 ASN 28 -0.57689 + 3 VAL 7 THR 29 -0.60303 + 4 PRO 9 LYS 27 -0.36949 + 5 LEU 10 ALA 26 -0.41754 + 6 LEU 10 GLN 55 -0.49662 + 7 LEU 10 GLY 56 -0.30262 + 8 SER 11 ILE 25 -0.72019 + 9 SER 11 GLN 55 -0.85988 + 10 LEU 12 THR 23 -0.48941 + 11 LEU 12 LEU 24 -0.39637 + 12 LEU 12 LEU 54 -0.66540 + 13 GLY 13 MET 21 -0.35105 + 14 GLY 13 THR 22 -0.44816 + 15 GLY 13 VAL 53 -0.56451 + 16 ILE 14 MET 21 -0.44056 + 17 GLU 15 GLY 19 -0.45562 + 18 GLU 15 VAL 20 -0.83142 + 19 THR 16 GLY 18 -1.24605 + 20 GLY 19 ARG 60 -0.63840 + 21 VAL 20 LYS 59 -0.45205 + 22 VAL 20 ARG 60 -0.57117 + 23 ALA 26 ASN 28 -0.52067 + 24 PRO 32 ILE 91 -0.36261 + 25 THR 33 ASP 90 -0.48159 + 26 LYS 34 THR 88 -0.31713 + 27 LYS 34 PHE 89 -0.45229 + 28 HIS 35 THR 88 -0.44021 + 29 SER 36 VAL 87 -0.39353 + 30 PHE 39 ARG 219 -0.76395 + 31 SER 40 LEU 220 -0.33889 + 32 THR 41 ARG 80 -0.30311 + 33 THR 41 LEU 220 -0.34171 + 34 GLU 43 ASN 45 -0.74432 + 35 GLU 43 PRO 79 -0.67308 + 36 ASP 44 ALA 78 -0.31257 + 37 SER 47 ASP 73 -0.32924 + 38 SER 47 GLY 74 -0.36047 + 39 ALA 48 LEU 72 -0.47001 + 40 VAL 49 THR 223 -0.82069 + 41 SER 50 PHE 70 -0.79358 + 42 ILE 51 GLN 69 -1.02432 + 43 HIS 52 GLY 68 -0.64041 + 44 VAL 53 SER 66 -0.85242 + 45 LEU 54 ASN 64 -0.32726 + 46 LEU 54 LYS 65 -0.53526 + 47 GLN 55 ASN 64 -0.31766 + 48 ARG 60 ALA 62 -0.94816 + 49 ALA 61 ASP 63 -0.89963 + 50 ILE 85 ALA 101 -0.44202 + 51 ILE 85 LYS 102 -0.30145 + 52 GLU 86 ALA 101 -0.32975 + 53 PHE 89 HIS 98 -0.41225 + 54 ASP 90 LEU 97 -0.60167 + 55 ILE 91 GLY 95 -0.45043 + 56 ILE 91 ILE 96 -0.45002 + 57 ASP 92 ASP 94 -0.85629 + 58 GLY 95 LYS 115 -0.30157 + 59 ILE 96 ILE 114 -0.34563 + 60 LEU 97 THR 113 -0.60539 + 61 HIS 98 ILE 112 -0.61135 + 62 VAL 99 LYS 111 -0.48580 + 63 SER 100 GLU 109 -0.38665 + 64 SER 100 GLN 110 -0.57513 + 65 ALA 101 LYS 108 -0.31355 + 66 ALA 101 GLU 109 -0.30617 + 67 LYS 102 GLY 107 -0.45215 + 68 ASP 103 ASN 105 -0.73951 + 69 LYS 115 SER 117 -0.89912 + 70 LEU 120 GLU 124 -0.44764 + 71 ASN 121 ASP 123 -1.11365 + 72 ASN 121 GLU 124 -0.72744 + 73 GLU 122 GLU 124 -1.82178 + 74 GLU 122 ILE 125 -0.61195 + 75 ASP 123 ILE 125 -1.04707 + 76 ASP 123 GLN 126 -0.48410 + 77 GLU 124 GLN 126 -1.44454 + 78 GLU 124 LYS 127 -0.69390 + 79 ILE 125 LYS 127 -1.64085 + 80 ILE 125 MET 128 -0.41725 + 81 GLN 126 MET 128 -1.24607 + 82 GLN 126 VAL 129 -0.64209 + 83 LYS 127 VAL 129 -1.35921 + 84 LYS 127 ARG 130 -0.44665 + 85 MET 128 ARG 130 -0.70136 + 86 MET 128 ASP 131 -0.39390 + 87 VAL 129 ASP 131 -1.06264 + 88 ARG 130 ALA 132 -0.51805 + 89 ASP 131 GLU 133 -1.24149 + 90 ASP 131 ALA 134 -0.43118 + 91 ALA 132 ALA 134 -0.89594 + 92 ALA 132 ASN 135 -0.66813 + 93 GLU 133 ASN 135 -1.76403 + 94 ASN 135 GLU 137 -1.15487 + 95 ASN 135 ALA 138 -0.48790 + 96 ALA 136 ALA 138 -1.06134 + 97 ALA 136 ASP 139 -0.52554 + 98 GLU 137 ASP 139 -1.87488 + 99 GLU 137 ARG 140 -0.61570 +100 ALA 138 ARG 140 -1.17938 +101 ALA 138 LYS 141 -0.60027 +102 ASP 139 LYS 141 -1.19959 +103 ASP 139 PHE 142 -0.40138 +104 ARG 140 PHE 142 -0.75052 +105 ARG 140 GLU 143 -0.48342 +106 LYS 141 GLU 143 -1.42766 +107 LYS 141 GLU 144 -0.40984 +108 PHE 142 GLU 144 -0.86139 +109 PHE 142 LEU 145 -0.37405 +110 GLU 143 LEU 145 -1.52834 +111 GLU 143 VAL 146 -0.42142 +112 GLU 144 VAL 146 -0.74403 +113 GLU 144 GLN 147 -0.35937 +114 LEU 145 GLN 147 -1.07900 +115 LEU 145 THR 148 -0.35898 +116 VAL 146 THR 148 -0.68517 +117 VAL 146 ARG 149 -0.43426 +118 GLN 147 ARG 149 -1.15195 +119 GLN 147 ASN 150 -0.43728 +120 THR 148 ASN 150 -0.90437 +121 THR 148 GLN 151 -0.33526 +122 ARG 149 GLN 151 -1.59030 +123 ARG 149 GLY 152 -0.49094 +124 ASN 150 GLY 152 -0.98093 +125 ASN 150 ASP 153 -0.33801 +126 GLN 151 ASP 153 -1.08000 +127 GLN 151 HIS 154 -0.56600 +128 GLY 152 HIS 154 -1.82357 +129 GLY 152 LEU 155 -0.83374 +130 ASP 153 LEU 155 -1.39439 +131 ASP 153 LEU 156 -0.65032 +132 HIS 154 LEU 156 -1.16085 +133 HIS 154 HIS 157 -0.57352 +134 LEU 155 HIS 157 -0.99857 +135 LEU 155 SER 158 -0.45628 +136 LEU 156 SER 158 -0.85759 +137 LEU 156 THR 159 -0.47560 +138 HIS 157 THR 159 -0.91204 +139 SER 158 ARG 160 -0.53159 +140 SER 158 LYS 161 -0.37392 +141 THR 159 LYS 161 -1.29132 +142 THR 159 GLN 162 -0.35699 +143 ARG 160 GLN 162 -0.56861 +144 LYS 161 VAL 163 -1.48943 +145 LYS 161 GLU 164 -0.45867 +146 GLN 162 GLU 164 -0.86211 +147 GLN 162 GLU 165 -0.35761 +148 VAL 163 GLU 165 -1.19694 +149 VAL 163 ALA 166 -0.42957 +150 GLU 164 ALA 166 -1.25319 +151 ALA 166 ASP 168 -0.99577 +152 ALA 166 LYS 169 -0.48664 +153 GLY 167 LYS 169 -0.68735 +154 PRO 171 ASP 173 -1.18432 +155 PRO 171 ASP 174 -0.61228 +156 ALA 172 ASP 174 -1.29743 +157 ALA 172 LYS 175 -0.46000 +158 ASP 173 LYS 175 -0.88188 +159 ASP 174 THR 176 -0.82017 +160 ASP 174 ALA 177 -0.33288 +161 LYS 175 ALA 177 -0.89953 +162 LYS 175 ILE 178 -0.43459 +163 THR 176 ILE 178 -1.02084 +164 THR 176 GLU 179 -0.37779 +165 ALA 177 GLU 179 -0.96747 +166 ALA 177 SER 180 -0.49885 +167 ILE 178 SER 180 -1.31105 +168 ILE 178 ALA 181 -0.59378 +169 GLU 179 ALA 181 -1.09479 +170 GLU 179 LEU 182 -0.44801 +171 SER 180 LEU 182 -1.10696 +172 SER 180 THR 183 -0.44173 +173 ALA 181 THR 183 -1.07850 +174 ALA 181 ALA 184 -0.47501 +175 LEU 182 ALA 184 -1.13177 +176 LEU 182 LEU 185 -0.47733 +177 THR 183 LEU 185 -1.10545 +178 THR 183 GLU 186 -0.44104 +179 ALA 184 GLU 186 -1.14789 +180 ALA 184 THR 187 -0.60382 +181 LEU 185 THR 187 -1.40858 +182 LEU 185 ALA 188 -0.59415 +183 GLU 186 ALA 188 -1.11986 +184 GLU 186 LEU 189 -0.37697 +185 THR 187 LEU 189 -1.07966 +186 ALA 188 LYS 190 -0.69343 +187 ASP 193 ALA 195 -1.00020 +188 ASP 193 ALA 196 -0.39774 +189 LYS 194 ALA 196 -1.15484 +190 LYS 194 ILE 197 -0.59956 +191 ALA 195 ILE 197 -1.37506 +192 ALA 195 GLU 198 -0.81995 +193 ALA 196 GLU 198 -1.38167 +194 ALA 196 ALA 199 -0.49597 +195 ILE 197 ALA 199 -0.90925 +196 ILE 197 LYS 200 -0.48381 +197 GLU 198 LYS 200 -1.19131 +198 GLU 198 MET 201 -0.40389 +199 ALA 199 MET 201 -0.88860 +200 ALA 199 GLN 202 -0.39188 +201 LYS 200 GLN 202 -1.51596 +202 LYS 200 GLU 203 -0.52012 +203 MET 201 GLU 203 -1.17752 +204 MET 201 LEU 204 -0.56176 +205 GLN 202 LEU 204 -1.65038 +206 GLN 202 ALA 205 -0.82202 +207 GLU 203 ALA 205 -1.45586 +208 GLU 203 GLN 206 -0.39858 +209 LEU 204 GLN 206 -0.88119 +210 LEU 204 VAL 207 -0.34274 +211 ALA 205 VAL 207 -0.63540 +212 SER 208 LYS 210 -0.98205 +213 SER 208 LEU 211 -0.41003 +214 GLN 209 LEU 211 -0.89104 +215 GLN 209 MET 212 -0.37512 +216 LYS 210 MET 212 -1.22468 +217 LYS 210 GLU 213 -0.52322 +218 LEU 211 GLU 213 -1.38116 +219 LEU 211 ILE 214 -0.76498 +220 MET 212 ILE 214 -1.36108 +221 MET 212 ALA 215 -0.61852 +222 GLU 213 ALA 215 -0.99244 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.49898 + 2 VAL 7 THR 29 -0.60303 + 3 PRO 9 LYS 27 -0.36949 + 4 LEU 10 ALA 26 -0.41754 + 5 LEU 10 GLY 56 -0.30262 + 6 SER 11 ILE 25 -0.72019 + 7 SER 11 GLN 55 -0.85988 + 8 LEU 12 THR 23 -0.48941 + 9 LEU 12 LEU 54 -0.66540 + 10 GLY 13 THR 22 -0.44816 + 11 GLY 13 VAL 53 -0.56451 + 12 ILE 14 MET 21 -0.44056 + 13 GLU 15 VAL 20 -0.83142 + 14 THR 16 GLY 18 -1.24605 + 15 GLY 19 ARG 60 -0.63840 + 16 VAL 20 LYS 59 -0.45205 + 17 ALA 26 ASN 28 -0.52067 + 18 PRO 32 ILE 91 -0.36261 + 19 THR 33 ASP 90 -0.48159 + 20 LYS 34 PHE 89 -0.45229 + 21 HIS 35 THR 88 -0.44021 + 22 SER 36 VAL 87 -0.39353 + 23 PHE 39 ARG 219 -0.76395 + 24 THR 41 ARG 80 -0.30311 + 25 THR 41 LEU 220 -0.34171 + 26 GLU 43 ASN 45 -0.74432 + 27 GLU 43 PRO 79 -0.67308 + 28 ASP 44 ALA 78 -0.31257 + 29 SER 47 GLY 74 -0.36047 + 30 ALA 48 LEU 72 -0.47001 + 31 VAL 49 THR 223 -0.82069 + 32 SER 50 PHE 70 -0.79358 + 33 ILE 51 GLN 69 -1.02432 + 34 HIS 52 GLY 68 -0.64041 + 35 VAL 53 SER 66 -0.85242 + 36 LEU 54 LYS 65 -0.53526 + 37 GLN 55 ASN 64 -0.31766 + 38 ARG 60 ALA 62 -0.94816 + 39 ALA 61 ASP 63 -0.89963 + 40 ILE 85 ALA 101 -0.44202 + 41 PHE 89 HIS 98 -0.41225 + 42 ASP 90 LEU 97 -0.60167 + 43 ILE 91 GLY 95 -0.45043 + 44 ASP 92 ASP 94 -0.85629 + 45 GLY 95 LYS 115 -0.30157 + 46 ILE 96 ILE 114 -0.34563 + 47 LEU 97 THR 113 -0.60539 + 48 HIS 98 ILE 112 -0.61135 + 49 VAL 99 LYS 111 -0.48580 + 50 SER 100 GLN 110 -0.57513 + 51 ALA 101 LYS 108 -0.31355 + 52 LYS 102 GLY 107 -0.45215 + 53 ASP 103 ASN 105 -0.73951 + 54 LYS 115 SER 117 -0.89912 + 55 LEU 120 GLU 124 -0.44764 + 56 ASN 121 ASP 123 -1.11365 + 57 ASN 121 GLU 124 -0.72744 + 58 GLU 122 GLU 124 -1.82178 + 59 GLU 122 ILE 125 -0.61195 + 60 ASP 123 ILE 125 -1.04707 + 61 ASP 123 GLN 126 -0.48410 + 62 GLU 124 GLN 126 -1.44454 + 63 GLU 124 LYS 127 -0.69390 + 64 ILE 125 LYS 127 -1.64085 + 65 ILE 125 MET 128 -0.41725 + 66 GLN 126 MET 128 -1.24607 + 67 GLN 126 VAL 129 -0.64209 + 68 LYS 127 VAL 129 -1.35921 + 69 LYS 127 ARG 130 -0.44665 + 70 MET 128 ARG 130 -0.70136 + 71 MET 128 ASP 131 -0.39390 + 72 VAL 129 ASP 131 -1.06264 + 73 ARG 130 ALA 132 -0.51805 + 74 ASP 131 GLU 133 -1.24149 + 75 ASP 131 ALA 134 -0.43118 + 76 ALA 132 ALA 134 -0.89594 + 77 ALA 132 ASN 135 -0.66813 + 78 GLU 133 ASN 135 -1.76403 + 79 ASN 135 GLU 137 -1.15487 + 80 ASN 135 ALA 138 -0.48790 + 81 ALA 136 ALA 138 -1.06134 + 82 ALA 136 ASP 139 -0.52554 + 83 GLU 137 ASP 139 -1.87488 + 84 GLU 137 ARG 140 -0.61570 + 85 ALA 138 ARG 140 -1.17938 + 86 ALA 138 LYS 141 -0.60027 + 87 ASP 139 LYS 141 -1.19959 + 88 ASP 139 PHE 142 -0.40138 + 89 ARG 140 PHE 142 -0.75052 + 90 ARG 140 GLU 143 -0.48342 + 91 LYS 141 GLU 143 -1.42766 + 92 LYS 141 GLU 144 -0.40984 + 93 PHE 142 GLU 144 -0.86139 + 94 PHE 142 LEU 145 -0.37405 + 95 GLU 143 LEU 145 -1.52834 + 96 GLU 143 VAL 146 -0.42142 + 97 GLU 144 VAL 146 -0.74403 + 98 GLU 144 GLN 147 -0.35937 + 99 LEU 145 GLN 147 -1.07900 +100 LEU 145 THR 148 -0.35898 +101 VAL 146 THR 148 -0.68517 +102 VAL 146 ARG 149 -0.43426 +103 GLN 147 ARG 149 -1.15195 +104 GLN 147 ASN 150 -0.43728 +105 THR 148 ASN 150 -0.90437 +106 THR 148 GLN 151 -0.33526 +107 ARG 149 GLN 151 -1.59030 +108 ARG 149 GLY 152 -0.49094 +109 ASN 150 GLY 152 -0.98093 +110 ASN 150 ASP 153 -0.33801 +111 GLN 151 ASP 153 -1.08000 +112 GLN 151 HIS 154 -0.56600 +113 GLY 152 HIS 154 -1.82357 +114 GLY 152 LEU 155 -0.83374 +115 ASP 153 LEU 155 -1.39439 +116 ASP 153 LEU 156 -0.65032 +117 HIS 154 LEU 156 -1.16085 +118 HIS 154 HIS 157 -0.57352 +119 LEU 155 HIS 157 -0.99857 +120 LEU 155 SER 158 -0.45628 +121 LEU 156 SER 158 -0.85759 +122 LEU 156 THR 159 -0.47560 +123 HIS 157 THR 159 -0.91204 +124 SER 158 ARG 160 -0.53159 +125 SER 158 LYS 161 -0.37392 +126 THR 159 LYS 161 -1.29132 +127 THR 159 GLN 162 -0.35699 +128 ARG 160 GLN 162 -0.56861 +129 LYS 161 VAL 163 -1.48943 +130 LYS 161 GLU 164 -0.45867 +131 GLN 162 GLU 164 -0.86211 +132 GLN 162 GLU 165 -0.35761 +133 VAL 163 GLU 165 -1.19694 +134 VAL 163 ALA 166 -0.42957 +135 GLU 164 ALA 166 -1.25319 +136 ALA 166 ASP 168 -0.99577 +137 ALA 166 LYS 169 -0.48664 +138 GLY 167 LYS 169 -0.68735 +139 PRO 171 ASP 173 -1.18432 +140 PRO 171 ASP 174 -0.61228 +141 ALA 172 ASP 174 -1.29743 +142 ALA 172 LYS 175 -0.46000 +143 ASP 173 LYS 175 -0.88188 +144 ASP 174 THR 176 -0.82017 +145 ASP 174 ALA 177 -0.33288 +146 LYS 175 ALA 177 -0.89953 +147 LYS 175 ILE 178 -0.43459 +148 THR 176 ILE 178 -1.02084 +149 THR 176 GLU 179 -0.37779 +150 ALA 177 GLU 179 -0.96747 +151 ALA 177 SER 180 -0.49885 +152 ILE 178 SER 180 -1.31105 +153 ILE 178 ALA 181 -0.59378 +154 GLU 179 ALA 181 -1.09479 +155 GLU 179 LEU 182 -0.44801 +156 SER 180 LEU 182 -1.10696 +157 SER 180 THR 183 -0.44173 +158 ALA 181 THR 183 -1.07850 +159 ALA 181 ALA 184 -0.47501 +160 LEU 182 ALA 184 -1.13177 +161 LEU 182 LEU 185 -0.47733 +162 THR 183 LEU 185 -1.10545 +163 THR 183 GLU 186 -0.44104 +164 ALA 184 GLU 186 -1.14789 +165 ALA 184 THR 187 -0.60382 +166 LEU 185 THR 187 -1.40858 +167 LEU 185 ALA 188 -0.59415 +168 GLU 186 ALA 188 -1.11986 +169 GLU 186 LEU 189 -0.37697 +170 THR 187 LEU 189 -1.07966 +171 ALA 188 LYS 190 -0.69343 +172 ASP 193 ALA 195 -1.00020 +173 ASP 193 ALA 196 -0.39774 +174 LYS 194 ALA 196 -1.15484 +175 LYS 194 ILE 197 -0.59956 +176 ALA 195 ILE 197 -1.37506 +177 ALA 195 GLU 198 -0.81995 +178 ALA 196 GLU 198 -1.38167 +179 ALA 196 ALA 199 -0.49597 +180 ILE 197 ALA 199 -0.90925 +181 ILE 197 LYS 200 -0.48381 +182 GLU 198 LYS 200 -1.19131 +183 GLU 198 MET 201 -0.40389 +184 ALA 199 MET 201 -0.88860 +185 ALA 199 GLN 202 -0.39188 +186 LYS 200 GLN 202 -1.51596 +187 LYS 200 GLU 203 -0.52012 +188 MET 201 GLU 203 -1.17752 +189 MET 201 LEU 204 -0.56176 +190 GLN 202 LEU 204 -1.65038 +191 GLN 202 ALA 205 -0.82202 +192 GLU 203 ALA 205 -1.45586 +193 GLU 203 GLN 206 -0.39858 +194 LEU 204 GLN 206 -0.88119 +195 LEU 204 VAL 207 -0.34274 +196 ALA 205 VAL 207 -0.63540 +197 SER 208 LYS 210 -0.98205 +198 SER 208 LEU 211 -0.41003 +199 GLN 209 LEU 211 -0.89104 +200 GLN 209 MET 212 -0.37512 +201 LYS 210 MET 212 -1.22468 +202 LYS 210 GLU 213 -0.52322 +203 LEU 211 GLU 213 -1.38116 +204 LEU 211 ILE 214 -0.76498 +205 MET 212 ILE 214 -1.36108 +206 MET 212 ALA 215 -0.61852 +207 GLU 213 ALA 215 -0.99244 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.384169123280775 1 + roznica 0.384079829882683 1 + roznica 0.383975370830575 1 + roznica 0.383856075471887 1 + roznica 0.383722298548635 1 + roznica 0.383574417578229 1 + roznica 0.383412830248267 1 + roznica 0.383237951861743 1 + roznica 0.383050212947196 1 + roznica 0.382850056807313 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 ILE 51 GLY 68 +112 ILE 51 GLN 69 +113 ILE 51 PHE 70 +114 HIS 52 SER 66 +115 HIS 52 LEU 67 +116 HIS 52 GLY 68 +117 HIS 52 GLN 69 +118 VAL 53 LYS 65 +119 VAL 53 SER 66 +120 VAL 53 LEU 67 +121 LEU 54 ASN 64 +122 LEU 54 LYS 65 +123 LEU 54 SER 66 +124 GLN 55 ASN 64 +125 GLY 56 ARG 58 +126 GLU 57 LYS 59 +127 ARG 58 ARG 60 +128 LYS 59 ALA 61 +129 ARG 60 ALA 62 +130 ARG 60 ASP 63 +131 ALA 61 ASP 63 +132 ALA 62 ASN 64 +133 LYS 65 LEU 67 +134 SER 66 GLY 68 +135 ILE 75 PRO 77 +136 PRO 79 GLY 81 +137 ARG 80 MET 82 +138 GLY 81 PRO 83 +139 ILE 85 ALA 101 +140 ILE 85 LYS 102 +141 GLU 86 SER 100 +142 GLU 86 ALA 101 +143 VAL 87 VAL 99 +144 VAL 87 SER 100 +145 THR 88 HIS 98 +146 THR 88 VAL 99 +147 PHE 89 LEU 97 +148 PHE 89 HIS 98 +149 ASP 90 ILE 96 +150 ASP 90 LEU 97 +151 ILE 91 ALA 93 +152 ILE 91 ASP 94 +153 ILE 91 GLY 95 +154 ILE 91 ILE 96 +155 ILE 91 LEU 97 +156 ASP 92 ASP 94 +157 ASP 92 GLY 95 +158 ALA 93 GLY 95 +159 ASP 94 ILE 96 +160 GLY 95 LYS 115 +161 ILE 96 THR 113 +162 ILE 96 ILE 114 +163 ILE 96 LYS 115 +164 LEU 97 ILE 112 +165 LEU 97 THR 113 +166 HIS 98 LYS 111 +167 HIS 98 ILE 112 +168 HIS 98 THR 113 +169 VAL 99 GLN 110 +170 VAL 99 LYS 111 +171 SER 100 GLU 109 +172 SER 100 GLN 110 +173 ALA 101 LYS 108 +174 ALA 101 GLU 109 +175 LYS 102 LYS 104 +176 LYS 102 SER 106 +177 LYS 102 GLY 107 +178 LYS 102 LYS 108 +179 ASP 103 ASN 105 +180 ASP 103 SER 106 +181 LYS 104 SER 106 +182 ASN 105 GLY 107 +183 ILE 114 ALA 116 +184 LYS 115 SER 117 +185 ALA 116 SER 118 +186 LEU 120 GLU 122 +187 LEU 120 ASP 123 +188 LEU 120 GLU 124 +189 ASN 121 ASP 123 +190 ASN 121 GLU 124 +191 ASN 121 ILE 125 +192 GLU 122 GLU 124 +193 GLU 122 ILE 125 +194 GLU 122 GLN 126 +195 ASP 123 ILE 125 +196 ASP 123 GLN 126 +197 ASP 123 LYS 127 +198 GLU 124 GLN 126 +199 GLU 124 LYS 127 +200 ILE 125 LYS 127 +201 ILE 125 MET 128 +202 GLN 126 MET 128 +203 GLN 126 VAL 129 +204 GLN 126 ARG 130 +205 LYS 127 VAL 129 +206 LYS 127 ARG 130 +207 LYS 127 ASP 131 +208 MET 128 ARG 130 +209 MET 128 ASP 131 +210 VAL 129 ASP 131 +211 VAL 129 ALA 132 +212 ARG 130 ALA 132 +213 ARG 130 GLU 133 +214 ASP 131 GLU 133 +215 ASP 131 ALA 134 +216 ASP 131 ASN 135 +217 ALA 132 ALA 134 +218 ALA 132 ASN 135 +219 GLU 133 ASN 135 +220 ALA 134 ALA 136 +221 ASN 135 GLU 137 +222 ASN 135 ALA 138 +223 ALA 136 ALA 138 +224 ALA 136 ASP 139 +225 GLU 137 ASP 139 +226 GLU 137 ARG 140 +227 GLU 137 LYS 141 +228 ALA 138 ARG 140 +229 ALA 138 LYS 141 +230 ALA 138 PHE 142 +231 ASP 139 LYS 141 +232 ASP 139 PHE 142 +233 ASP 139 GLU 143 +234 ARG 140 PHE 142 +235 ARG 140 GLU 143 +236 LYS 141 GLU 143 +237 LYS 141 GLU 144 +238 PHE 142 GLU 144 +239 PHE 142 LEU 145 +240 GLU 143 LEU 145 +241 GLU 143 VAL 146 +242 GLU 144 VAL 146 +243 GLU 144 GLN 147 +244 LEU 145 GLN 147 +245 LEU 145 THR 148 +246 LEU 145 ARG 149 +247 VAL 146 THR 148 +248 VAL 146 ARG 149 +249 VAL 146 ASN 150 +250 GLN 147 ARG 149 +251 GLN 147 ASN 150 +252 THR 148 ASN 150 +253 THR 148 GLN 151 +254 ARG 149 GLN 151 +255 ARG 149 GLY 152 +256 ASN 150 GLY 152 +257 ASN 150 ASP 153 +258 GLN 151 ASP 153 +259 GLN 151 HIS 154 +260 GLN 151 LEU 155 +261 GLY 152 HIS 154 +262 GLY 152 LEU 155 +263 GLY 152 LEU 156 +264 ASP 153 LEU 155 +265 ASP 153 LEU 156 +266 ASP 153 HIS 157 +267 HIS 154 LEU 156 +268 HIS 154 HIS 157 +269 HIS 154 SER 158 +270 LEU 155 HIS 157 +271 LEU 155 SER 158 +272 LEU 155 THR 159 +273 LEU 156 SER 158 +274 LEU 156 THR 159 +275 HIS 157 THR 159 +276 HIS 157 ARG 160 +277 SER 158 ARG 160 +278 SER 158 LYS 161 +279 SER 158 GLN 162 +280 THR 159 LYS 161 +281 THR 159 GLN 162 +282 ARG 160 GLN 162 +283 ARG 160 VAL 163 +284 LYS 161 VAL 163 +285 LYS 161 GLU 164 +286 GLN 162 GLU 164 +287 GLN 162 GLU 165 +288 VAL 163 GLU 165 +289 VAL 163 ALA 166 +290 GLU 164 ALA 166 +291 GLU 165 GLY 167 +292 ALA 166 ASP 168 +293 ALA 166 LYS 169 +294 GLY 167 LYS 169 +295 ASP 168 LEU 170 +296 LEU 170 ALA 172 +297 LEU 170 ASP 174 +298 PRO 171 ASP 173 +299 PRO 171 ASP 174 +300 PRO 171 LYS 175 +301 ALA 172 ASP 174 +302 ALA 172 LYS 175 +303 ASP 173 LYS 175 +304 ASP 173 THR 176 +305 ASP 174 THR 176 +306 ASP 174 ALA 177 +307 LYS 175 ALA 177 +308 LYS 175 ILE 178 +309 THR 176 ILE 178 +310 THR 176 GLU 179 +311 ALA 177 GLU 179 +312 ALA 177 SER 180 +313 ALA 177 ALA 181 +314 ILE 178 SER 180 +315 ILE 178 ALA 181 +316 ILE 178 LEU 182 +317 GLU 179 ALA 181 +318 GLU 179 LEU 182 +319 SER 180 LEU 182 +320 SER 180 THR 183 +321 ALA 181 THR 183 +322 ALA 181 ALA 184 +323 LEU 182 ALA 184 +324 LEU 182 LEU 185 +325 THR 183 LEU 185 +326 THR 183 GLU 186 +327 THR 183 THR 187 +328 ALA 184 GLU 186 +329 ALA 184 THR 187 +330 ALA 184 ALA 188 +331 LEU 185 THR 187 +332 LEU 185 ALA 188 +333 GLU 186 ALA 188 +334 GLU 186 LEU 189 +335 THR 187 LEU 189 +336 THR 187 LYS 190 +337 ALA 188 LYS 190 +338 LEU 189 GLY 191 +339 GLY 191 ASP 193 +340 GLU 192 LYS 194 +341 ASP 193 ALA 195 +342 ASP 193 ALA 196 +343 LYS 194 ALA 196 +344 LYS 194 ILE 197 +345 LYS 194 GLU 198 +346 ALA 195 ILE 197 +347 ALA 195 GLU 198 +348 ALA 195 ALA 199 +349 ALA 196 GLU 198 +350 ALA 196 ALA 199 +351 ALA 196 LYS 200 +352 ILE 197 ALA 199 +353 ILE 197 LYS 200 +354 ILE 197 MET 201 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 MET 201 GLU 203 +362 MET 201 LEU 204 +363 MET 201 ALA 205 +364 GLN 202 LEU 204 +365 GLN 202 ALA 205 +366 GLN 202 GLN 206 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 GLN 206 SER 208 +373 VAL 207 GLN 209 +374 SER 208 LYS 210 +375 SER 208 LEU 211 +376 GLN 209 LEU 211 +377 GLN 209 MET 212 +378 LYS 210 MET 212 +379 LYS 210 GLU 213 +380 LYS 210 ILE 214 +381 LEU 211 GLU 213 +382 LEU 211 ILE 214 +383 LEU 211 ALA 215 +384 MET 212 ILE 214 +385 MET 212 ALA 215 +386 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.533296867304 + VDW energy between peptide-group centers: -389.095198317497 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.49240 + 2 VAL 7 ASN 28 -0.57807 + 3 VAL 7 THR 29 -0.60165 + 4 PRO 9 LYS 27 -0.36960 + 5 LEU 10 ALA 26 -0.41692 + 6 LEU 10 GLN 55 -0.49811 + 7 LEU 10 GLY 56 -0.30414 + 8 SER 11 ILE 25 -0.72695 + 9 SER 11 GLN 55 -0.85271 + 10 LEU 12 THR 23 -0.48909 + 11 LEU 12 LEU 24 -0.40079 + 12 LEU 12 LEU 54 -0.66107 + 13 GLY 13 MET 21 -0.34857 + 14 GLY 13 THR 22 -0.44324 + 15 GLY 13 VAL 53 -0.56412 + 16 ILE 14 MET 21 -0.43727 + 17 GLU 15 GLY 19 -0.46068 + 18 GLU 15 VAL 20 -0.84077 + 19 THR 16 GLY 18 -1.25630 + 20 GLY 19 ARG 60 -0.64077 + 21 VAL 20 LYS 59 -0.45045 + 22 VAL 20 ARG 60 -0.56796 + 23 ALA 26 ASN 28 -0.52084 + 24 PRO 32 ILE 91 -0.36107 + 25 THR 33 ASP 90 -0.47894 + 26 LYS 34 THR 88 -0.31908 + 27 LYS 34 PHE 89 -0.45432 + 28 HIS 35 THR 88 -0.44140 + 29 SER 36 VAL 87 -0.39313 + 30 PHE 39 ARG 219 -0.75640 + 31 SER 40 LEU 220 -0.33528 + 32 THR 41 ARG 80 -0.30504 + 33 THR 41 LEU 220 -0.33741 + 34 GLU 43 ASN 45 -0.74320 + 35 GLU 43 PRO 79 -0.65040 + 36 ASP 44 ALA 78 -0.30970 + 37 SER 47 ASP 73 -0.32963 + 38 SER 47 GLY 74 -0.36050 + 39 ALA 48 LEU 72 -0.47164 + 40 VAL 49 THR 223 -0.81529 + 41 SER 50 PHE 70 -0.79620 + 42 ILE 51 GLN 69 -1.02750 + 43 HIS 52 GLY 68 -0.63703 + 44 VAL 53 SER 66 -0.85209 + 45 LEU 54 ASN 64 -0.32803 + 46 LEU 54 LYS 65 -0.53678 + 47 GLN 55 ASN 64 -0.31581 + 48 ARG 60 ALA 62 -0.94252 + 49 ALA 61 ASP 63 -0.90551 + 50 ILE 85 ALA 101 -0.43966 + 51 ILE 85 LYS 102 -0.30049 + 52 GLU 86 ALA 101 -0.32916 + 53 PHE 89 HIS 98 -0.41135 + 54 ASP 90 LEU 97 -0.60138 + 55 ILE 91 GLY 95 -0.44849 + 56 ILE 91 ILE 96 -0.44947 + 57 ASP 92 ASP 94 -0.84423 + 58 GLY 95 LYS 115 -0.30278 + 59 ILE 96 ILE 114 -0.34572 + 60 LEU 97 THR 113 -0.60477 + 61 HIS 98 ILE 112 -0.61350 + 62 VAL 99 LYS 111 -0.48527 + 63 SER 100 GLU 109 -0.38151 + 64 SER 100 GLN 110 -0.57387 + 65 ALA 101 LYS 108 -0.31215 + 66 ALA 101 GLU 109 -0.30331 + 67 LYS 102 GLY 107 -0.45015 + 68 ASP 103 ASN 105 -0.73458 + 69 LYS 115 SER 117 -0.90660 + 70 LEU 120 GLU 124 -0.44851 + 71 ASN 121 ASP 123 -1.10935 + 72 ASN 121 GLU 124 -0.71132 + 73 GLU 122 GLU 124 -1.76602 + 74 GLU 122 ILE 125 -0.60554 + 75 ASP 123 ILE 125 -1.05629 + 76 ASP 123 GLN 126 -0.49212 + 77 GLU 124 GLN 126 -1.46303 + 78 GLU 124 LYS 127 -0.69165 + 79 ILE 125 LYS 127 -1.60389 + 80 ILE 125 MET 128 -0.41782 + 81 GLN 126 MET 128 -1.23133 + 82 GLN 126 VAL 129 -0.64242 + 83 LYS 127 VAL 129 -1.38792 + 84 LYS 127 ARG 130 -0.45147 + 85 MET 128 ARG 130 -0.70572 + 86 MET 128 ASP 131 -0.39599 + 87 VAL 129 ASP 131 -1.06325 + 88 ARG 130 ALA 132 -0.52345 + 89 ASP 131 GLU 133 -1.27863 + 90 ASP 131 ALA 134 -0.43670 + 91 ALA 132 ALA 134 -0.90174 + 92 ALA 132 ASN 135 -0.65198 + 93 GLU 133 ASN 135 -1.68518 + 94 ASN 135 GLU 137 -1.19429 + 95 ASN 135 ALA 138 -0.49776 + 96 ALA 136 ALA 138 -1.06703 + 97 ALA 136 ASP 139 -0.52496 + 98 GLU 137 ASP 139 -1.83382 + 99 GLU 137 ARG 140 -0.60184 +100 ALA 138 ARG 140 -1.18184 +101 ALA 138 LYS 141 -0.59457 +102 ASP 139 LYS 141 -1.19842 +103 ASP 139 PHE 142 -0.40869 +104 ARG 140 PHE 142 -0.76372 +105 ARG 140 GLU 143 -0.49273 +106 LYS 141 GLU 143 -1.45460 +107 LYS 141 GLU 144 -0.41057 +108 PHE 142 GLU 144 -0.85012 +109 PHE 142 LEU 145 -0.37218 +110 GLU 143 LEU 145 -1.50500 +111 GLU 143 VAL 146 -0.41565 +112 GLU 144 VAL 146 -0.74062 +113 GLU 144 GLN 147 -0.35776 +114 LEU 145 GLN 147 -1.07605 +115 LEU 145 THR 148 -0.36150 +116 VAL 146 THR 148 -0.68334 +117 VAL 146 ARG 149 -0.43164 +118 GLN 147 ARG 149 -1.14906 +119 GLN 147 ASN 150 -0.43675 +120 THR 148 ASN 150 -0.90570 +121 THR 148 GLN 151 -0.33461 +122 ARG 149 GLN 151 -1.56310 +123 ARG 149 GLY 152 -0.48734 +124 ASN 150 GLY 152 -0.98259 +125 ASN 150 ASP 153 -0.34266 +126 GLN 151 ASP 153 -1.08392 +127 GLN 151 HIS 154 -0.57268 +128 GLY 152 HIS 154 -1.82415 +129 GLY 152 LEU 155 -0.84007 +130 ASP 153 LEU 155 -1.39130 +131 ASP 153 LEU 156 -0.64678 +132 HIS 154 LEU 156 -1.14800 +133 HIS 154 HIS 157 -0.56989 +134 LEU 155 HIS 157 -0.99560 +135 LEU 155 SER 158 -0.45710 +136 LEU 156 SER 158 -0.85979 +137 LEU 156 THR 159 -0.47585 +138 HIS 157 THR 159 -0.91722 +139 SER 158 ARG 160 -0.53510 +140 SER 158 LYS 161 -0.37985 +141 THR 159 LYS 161 -1.31487 +142 THR 159 GLN 162 -0.35865 +143 ARG 160 GLN 162 -0.56721 +144 LYS 161 VAL 163 -1.45114 +145 LYS 161 GLU 164 -0.45562 +146 GLN 162 GLU 164 -0.87681 +147 GLN 162 GLU 165 -0.35998 +148 VAL 163 GLU 165 -1.20255 +149 VAL 163 ALA 166 -0.42610 +150 GLU 164 ALA 166 -1.23220 +151 ALA 166 ASP 168 -0.99685 +152 ALA 166 LYS 169 -0.48440 +153 GLY 167 LYS 169 -0.68642 +154 PRO 171 ASP 173 -1.19080 +155 PRO 171 ASP 174 -0.61464 +156 ALA 172 ASP 174 -1.28909 +157 ALA 172 LYS 175 -0.45998 +158 ASP 173 LYS 175 -0.88376 +159 ASP 174 THR 176 -0.82290 +160 ASP 174 ALA 177 -0.33473 +161 LYS 175 ALA 177 -0.90242 +162 LYS 175 ILE 178 -0.43311 +163 THR 176 ILE 178 -1.01417 +164 THR 176 GLU 179 -0.37708 +165 ALA 177 GLU 179 -0.96285 +166 ALA 177 SER 180 -0.49600 +167 ILE 178 SER 180 -1.31329 +168 ILE 178 ALA 181 -0.59702 +169 GLU 179 ALA 181 -1.10409 +170 GLU 179 LEU 182 -0.45084 +171 SER 180 LEU 182 -1.10865 +172 SER 180 THR 183 -0.44025 +173 ALA 181 THR 183 -1.07952 +174 ALA 181 ALA 184 -0.47560 +175 LEU 182 ALA 184 -1.13216 +176 LEU 182 LEU 185 -0.47580 +177 THR 183 LEU 185 -1.10444 +178 THR 183 GLU 186 -0.43919 +179 ALA 184 GLU 186 -1.13676 +180 ALA 184 THR 187 -0.60502 +181 LEU 185 THR 187 -1.41425 +182 LEU 185 ALA 188 -0.59757 +183 GLU 186 ALA 188 -1.12677 +184 GLU 186 LEU 189 -0.37796 +185 THR 187 LEU 189 -1.07487 +186 ALA 188 LYS 190 -0.69285 +187 ASP 193 ALA 195 -1.00489 +188 ASP 193 ALA 196 -0.39833 +189 LYS 194 ALA 196 -1.15962 +190 LYS 194 ILE 197 -0.60206 +191 ALA 195 ILE 197 -1.37137 +192 ALA 195 GLU 198 -0.81321 +193 ALA 196 GLU 198 -1.38140 +194 ALA 196 ALA 199 -0.49950 +195 ILE 197 ALA 199 -0.91655 +196 ILE 197 LYS 200 -0.49170 +197 GLU 198 LYS 200 -1.21307 +198 GLU 198 MET 201 -0.40489 +199 ALA 199 MET 201 -0.88406 +200 ALA 199 GLN 202 -0.39025 +201 LYS 200 GLN 202 -1.48703 +202 LYS 200 GLU 203 -0.51369 +203 MET 201 GLU 203 -1.18018 +204 MET 201 LEU 204 -0.56361 +205 GLN 202 LEU 204 -1.65578 +206 GLN 202 ALA 205 -0.82829 +207 GLU 203 ALA 205 -1.46265 +208 GLU 203 GLN 206 -0.39901 +209 LEU 204 GLN 206 -0.88323 +210 LEU 204 VAL 207 -0.34575 +211 ALA 205 VAL 207 -0.64137 +212 SER 208 LYS 210 -0.97042 +213 SER 208 LEU 211 -0.41084 +214 GLN 209 LEU 211 -0.90790 +215 GLN 209 MET 212 -0.38002 +216 LYS 210 MET 212 -1.22488 +217 LYS 210 GLU 213 -0.52588 +218 LEU 211 GLU 213 -1.38238 +219 LEU 211 ILE 214 -0.76432 +220 MET 212 ILE 214 -1.35473 +221 MET 212 ALA 215 -0.61421 +222 GLU 213 ALA 215 -0.99080 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.49240 + 2 VAL 7 THR 29 -0.60165 + 3 PRO 9 LYS 27 -0.36960 + 4 LEU 10 ALA 26 -0.41692 + 5 LEU 10 GLY 56 -0.30414 + 6 SER 11 ILE 25 -0.72695 + 7 SER 11 GLN 55 -0.85271 + 8 LEU 12 THR 23 -0.48909 + 9 LEU 12 LEU 54 -0.66107 + 10 GLY 13 THR 22 -0.44324 + 11 GLY 13 VAL 53 -0.56412 + 12 ILE 14 MET 21 -0.43727 + 13 GLU 15 VAL 20 -0.84077 + 14 THR 16 GLY 18 -1.25630 + 15 GLY 19 ARG 60 -0.64077 + 16 VAL 20 LYS 59 -0.45045 + 17 ALA 26 ASN 28 -0.52084 + 18 PRO 32 ILE 91 -0.36107 + 19 THR 33 ASP 90 -0.47894 + 20 LYS 34 PHE 89 -0.45432 + 21 HIS 35 THR 88 -0.44140 + 22 SER 36 VAL 87 -0.39313 + 23 PHE 39 ARG 219 -0.75640 + 24 THR 41 ARG 80 -0.30504 + 25 THR 41 LEU 220 -0.33741 + 26 GLU 43 ASN 45 -0.74320 + 27 GLU 43 PRO 79 -0.65040 + 28 ASP 44 ALA 78 -0.30970 + 29 SER 47 GLY 74 -0.36050 + 30 ALA 48 LEU 72 -0.47164 + 31 VAL 49 THR 223 -0.81529 + 32 SER 50 PHE 70 -0.79620 + 33 ILE 51 GLN 69 -1.02750 + 34 HIS 52 GLY 68 -0.63703 + 35 VAL 53 SER 66 -0.85209 + 36 LEU 54 LYS 65 -0.53678 + 37 GLN 55 ASN 64 -0.31581 + 38 ARG 60 ALA 62 -0.94252 + 39 ALA 61 ASP 63 -0.90551 + 40 ILE 85 ALA 101 -0.43966 + 41 PHE 89 HIS 98 -0.41135 + 42 ASP 90 LEU 97 -0.60138 + 43 ILE 91 ILE 96 -0.44947 + 44 ASP 92 ASP 94 -0.84423 + 45 GLY 95 LYS 115 -0.30278 + 46 ILE 96 ILE 114 -0.34572 + 47 LEU 97 THR 113 -0.60477 + 48 HIS 98 ILE 112 -0.61350 + 49 VAL 99 LYS 111 -0.48527 + 50 SER 100 GLN 110 -0.57387 + 51 ALA 101 LYS 108 -0.31215 + 52 LYS 102 GLY 107 -0.45015 + 53 ASP 103 ASN 105 -0.73458 + 54 LYS 115 SER 117 -0.90660 + 55 LEU 120 GLU 124 -0.44851 + 56 ASN 121 ASP 123 -1.10935 + 57 ASN 121 GLU 124 -0.71132 + 58 GLU 122 GLU 124 -1.76602 + 59 GLU 122 ILE 125 -0.60554 + 60 ASP 123 ILE 125 -1.05629 + 61 ASP 123 GLN 126 -0.49212 + 62 GLU 124 GLN 126 -1.46303 + 63 GLU 124 LYS 127 -0.69165 + 64 ILE 125 LYS 127 -1.60389 + 65 ILE 125 MET 128 -0.41782 + 66 GLN 126 MET 128 -1.23133 + 67 GLN 126 VAL 129 -0.64242 + 68 LYS 127 VAL 129 -1.38792 + 69 LYS 127 ARG 130 -0.45147 + 70 MET 128 ARG 130 -0.70572 + 71 MET 128 ASP 131 -0.39599 + 72 VAL 129 ASP 131 -1.06325 + 73 ARG 130 ALA 132 -0.52345 + 74 ASP 131 GLU 133 -1.27863 + 75 ASP 131 ALA 134 -0.43670 + 76 ALA 132 ALA 134 -0.90174 + 77 ALA 132 ASN 135 -0.65198 + 78 GLU 133 ASN 135 -1.68518 + 79 ASN 135 GLU 137 -1.19429 + 80 ASN 135 ALA 138 -0.49776 + 81 ALA 136 ALA 138 -1.06703 + 82 ALA 136 ASP 139 -0.52496 + 83 GLU 137 ASP 139 -1.83382 + 84 GLU 137 ARG 140 -0.60184 + 85 ALA 138 ARG 140 -1.18184 + 86 ALA 138 LYS 141 -0.59457 + 87 ASP 139 LYS 141 -1.19842 + 88 ASP 139 PHE 142 -0.40869 + 89 ARG 140 PHE 142 -0.76372 + 90 ARG 140 GLU 143 -0.49273 + 91 LYS 141 GLU 143 -1.45460 + 92 LYS 141 GLU 144 -0.41057 + 93 PHE 142 GLU 144 -0.85012 + 94 PHE 142 LEU 145 -0.37218 + 95 GLU 143 LEU 145 -1.50500 + 96 GLU 143 VAL 146 -0.41565 + 97 GLU 144 VAL 146 -0.74062 + 98 GLU 144 GLN 147 -0.35776 + 99 LEU 145 GLN 147 -1.07605 +100 LEU 145 THR 148 -0.36150 +101 VAL 146 THR 148 -0.68334 +102 VAL 146 ARG 149 -0.43164 +103 GLN 147 ARG 149 -1.14906 +104 GLN 147 ASN 150 -0.43675 +105 THR 148 ASN 150 -0.90570 +106 THR 148 GLN 151 -0.33461 +107 ARG 149 GLN 151 -1.56310 +108 ARG 149 GLY 152 -0.48734 +109 ASN 150 GLY 152 -0.98259 +110 ASN 150 ASP 153 -0.34266 +111 GLN 151 ASP 153 -1.08392 +112 GLN 151 HIS 154 -0.57268 +113 GLY 152 HIS 154 -1.82415 +114 GLY 152 LEU 155 -0.84007 +115 ASP 153 LEU 155 -1.39130 +116 ASP 153 LEU 156 -0.64678 +117 HIS 154 LEU 156 -1.14800 +118 HIS 154 HIS 157 -0.56989 +119 LEU 155 HIS 157 -0.99560 +120 LEU 155 SER 158 -0.45710 +121 LEU 156 SER 158 -0.85979 +122 LEU 156 THR 159 -0.47585 +123 HIS 157 THR 159 -0.91722 +124 SER 158 ARG 160 -0.53510 +125 SER 158 LYS 161 -0.37985 +126 THR 159 LYS 161 -1.31487 +127 THR 159 GLN 162 -0.35865 +128 ARG 160 GLN 162 -0.56721 +129 LYS 161 VAL 163 -1.45114 +130 LYS 161 GLU 164 -0.45562 +131 GLN 162 GLU 164 -0.87681 +132 GLN 162 GLU 165 -0.35998 +133 VAL 163 GLU 165 -1.20255 +134 VAL 163 ALA 166 -0.42610 +135 GLU 164 ALA 166 -1.23220 +136 ALA 166 ASP 168 -0.99685 +137 ALA 166 LYS 169 -0.48440 +138 GLY 167 LYS 169 -0.68642 +139 PRO 171 ASP 173 -1.19080 +140 PRO 171 ASP 174 -0.61464 +141 ALA 172 ASP 174 -1.28909 +142 ALA 172 LYS 175 -0.45998 +143 ASP 173 LYS 175 -0.88376 +144 ASP 174 THR 176 -0.82290 +145 ASP 174 ALA 177 -0.33473 +146 LYS 175 ALA 177 -0.90242 +147 LYS 175 ILE 178 -0.43311 +148 THR 176 ILE 178 -1.01417 +149 THR 176 GLU 179 -0.37708 +150 ALA 177 GLU 179 -0.96285 +151 ALA 177 SER 180 -0.49600 +152 ILE 178 SER 180 -1.31329 +153 ILE 178 ALA 181 -0.59702 +154 GLU 179 ALA 181 -1.10409 +155 GLU 179 LEU 182 -0.45084 +156 SER 180 LEU 182 -1.10865 +157 SER 180 THR 183 -0.44025 +158 ALA 181 THR 183 -1.07952 +159 ALA 181 ALA 184 -0.47560 +160 LEU 182 ALA 184 -1.13216 +161 LEU 182 LEU 185 -0.47580 +162 THR 183 LEU 185 -1.10444 +163 THR 183 GLU 186 -0.43919 +164 ALA 184 GLU 186 -1.13676 +165 ALA 184 THR 187 -0.60502 +166 LEU 185 THR 187 -1.41425 +167 LEU 185 ALA 188 -0.59757 +168 GLU 186 ALA 188 -1.12677 +169 GLU 186 LEU 189 -0.37796 +170 THR 187 LEU 189 -1.07487 +171 ALA 188 LYS 190 -0.69285 +172 ASP 193 ALA 195 -1.00489 +173 ASP 193 ALA 196 -0.39833 +174 LYS 194 ALA 196 -1.15962 +175 LYS 194 ILE 197 -0.60206 +176 ALA 195 ILE 197 -1.37137 +177 ALA 195 GLU 198 -0.81321 +178 ALA 196 GLU 198 -1.38140 +179 ALA 196 ALA 199 -0.49950 +180 ILE 197 ALA 199 -0.91655 +181 ILE 197 LYS 200 -0.49170 +182 GLU 198 LYS 200 -1.21307 +183 GLU 198 MET 201 -0.40489 +184 ALA 199 MET 201 -0.88406 +185 ALA 199 GLN 202 -0.39025 +186 LYS 200 GLN 202 -1.48703 +187 LYS 200 GLU 203 -0.51369 +188 MET 201 GLU 203 -1.18018 +189 MET 201 LEU 204 -0.56361 +190 GLN 202 LEU 204 -1.65578 +191 GLN 202 ALA 205 -0.82829 +192 GLU 203 ALA 205 -1.46265 +193 GLU 203 GLN 206 -0.39901 +194 LEU 204 GLN 206 -0.88323 +195 LEU 204 VAL 207 -0.34575 +196 ALA 205 VAL 207 -0.64137 +197 SER 208 LYS 210 -0.97042 +198 SER 208 LEU 211 -0.41084 +199 GLN 209 LEU 211 -0.90790 +200 GLN 209 MET 212 -0.38002 +201 LYS 210 MET 212 -1.22488 +202 LYS 210 GLU 213 -0.52588 +203 LEU 211 GLU 213 -1.38238 +204 LEU 211 ILE 214 -0.76432 +205 MET 212 ILE 214 -1.35473 +206 MET 212 ALA 215 -0.61421 +207 GLU 213 ALA 215 -0.99080 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.382637879518441 1 + roznica 0.382414199593622 1 + roznica 0.382179484085768 1 + roznica 0.381934204156998 1 + roznica 0.381678833471616 1 + roznica 0.381413846724664 1 + roznica 0.381139718352723 1 + roznica 0.380856921372853 1 + roznica 0.380565926397565 1 + roznica 0.380267200763081 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ALA 42 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 ILE 51 GLY 68 +112 ILE 51 GLN 69 +113 ILE 51 PHE 70 +114 HIS 52 SER 66 +115 HIS 52 LEU 67 +116 HIS 52 GLY 68 +117 HIS 52 GLN 69 +118 VAL 53 LYS 65 +119 VAL 53 SER 66 +120 VAL 53 LEU 67 +121 LEU 54 ASN 64 +122 LEU 54 LYS 65 +123 LEU 54 SER 66 +124 GLN 55 ASN 64 +125 GLY 56 ARG 58 +126 GLU 57 LYS 59 +127 ARG 58 ARG 60 +128 LYS 59 ALA 61 +129 ARG 60 ALA 62 +130 ARG 60 ASP 63 +131 ALA 61 ASP 63 +132 ALA 62 ASN 64 +133 LYS 65 LEU 67 +134 SER 66 GLY 68 +135 ILE 75 PRO 77 +136 PRO 79 GLY 81 +137 ARG 80 MET 82 +138 GLY 81 PRO 83 +139 ILE 85 ALA 101 +140 ILE 85 LYS 102 +141 GLU 86 SER 100 +142 GLU 86 ALA 101 +143 VAL 87 VAL 99 +144 VAL 87 SER 100 +145 THR 88 HIS 98 +146 THR 88 VAL 99 +147 PHE 89 LEU 97 +148 PHE 89 HIS 98 +149 ASP 90 ILE 96 +150 ASP 90 LEU 97 +151 ILE 91 ALA 93 +152 ILE 91 ASP 94 +153 ILE 91 GLY 95 +154 ILE 91 ILE 96 +155 ILE 91 LEU 97 +156 ASP 92 ASP 94 +157 ASP 92 GLY 95 +158 ALA 93 GLY 95 +159 ASP 94 ILE 96 +160 GLY 95 LYS 115 +161 ILE 96 THR 113 +162 ILE 96 ILE 114 +163 ILE 96 LYS 115 +164 LEU 97 ILE 112 +165 LEU 97 THR 113 +166 HIS 98 LYS 111 +167 HIS 98 ILE 112 +168 HIS 98 THR 113 +169 VAL 99 GLN 110 +170 VAL 99 LYS 111 +171 SER 100 GLU 109 +172 SER 100 GLN 110 +173 ALA 101 LYS 108 +174 ALA 101 GLU 109 +175 LYS 102 LYS 104 +176 LYS 102 SER 106 +177 LYS 102 GLY 107 +178 LYS 102 LYS 108 +179 ASP 103 ASN 105 +180 ASP 103 SER 106 +181 LYS 104 SER 106 +182 ASN 105 GLY 107 +183 ILE 114 ALA 116 +184 LYS 115 SER 117 +185 ALA 116 SER 118 +186 LEU 120 GLU 122 +187 LEU 120 ASP 123 +188 LEU 120 GLU 124 +189 ASN 121 ASP 123 +190 ASN 121 GLU 124 +191 ASN 121 ILE 125 +192 GLU 122 GLU 124 +193 GLU 122 ILE 125 +194 GLU 122 GLN 126 +195 ASP 123 ILE 125 +196 ASP 123 GLN 126 +197 ASP 123 LYS 127 +198 GLU 124 GLN 126 +199 GLU 124 LYS 127 +200 ILE 125 LYS 127 +201 ILE 125 MET 128 +202 GLN 126 MET 128 +203 GLN 126 VAL 129 +204 GLN 126 ARG 130 +205 LYS 127 VAL 129 +206 LYS 127 ARG 130 +207 LYS 127 ASP 131 +208 MET 128 ARG 130 +209 MET 128 ASP 131 +210 VAL 129 ASP 131 +211 VAL 129 ALA 132 +212 ARG 130 ALA 132 +213 ARG 130 GLU 133 +214 ASP 131 GLU 133 +215 ASP 131 ALA 134 +216 ASP 131 ASN 135 +217 ALA 132 ALA 134 +218 ALA 132 ASN 135 +219 GLU 133 ASN 135 +220 ALA 134 ALA 136 +221 ASN 135 GLU 137 +222 ASN 135 ALA 138 +223 ALA 136 ALA 138 +224 ALA 136 ASP 139 +225 GLU 137 ASP 139 +226 GLU 137 ARG 140 +227 GLU 137 LYS 141 +228 ALA 138 ARG 140 +229 ALA 138 LYS 141 +230 ALA 138 PHE 142 +231 ASP 139 LYS 141 +232 ASP 139 PHE 142 +233 ASP 139 GLU 143 +234 ARG 140 PHE 142 +235 ARG 140 GLU 143 +236 LYS 141 GLU 143 +237 LYS 141 GLU 144 +238 PHE 142 GLU 144 +239 PHE 142 LEU 145 +240 GLU 143 LEU 145 +241 GLU 143 VAL 146 +242 GLU 144 VAL 146 +243 GLU 144 GLN 147 +244 LEU 145 GLN 147 +245 LEU 145 THR 148 +246 LEU 145 ARG 149 +247 VAL 146 THR 148 +248 VAL 146 ARG 149 +249 VAL 146 ASN 150 +250 GLN 147 ARG 149 +251 GLN 147 ASN 150 +252 THR 148 ASN 150 +253 THR 148 GLN 151 +254 ARG 149 GLN 151 +255 ARG 149 GLY 152 +256 ASN 150 GLY 152 +257 ASN 150 ASP 153 +258 GLN 151 ASP 153 +259 GLN 151 HIS 154 +260 GLN 151 LEU 155 +261 GLY 152 HIS 154 +262 GLY 152 LEU 155 +263 GLY 152 LEU 156 +264 ASP 153 LEU 155 +265 ASP 153 LEU 156 +266 ASP 153 HIS 157 +267 HIS 154 LEU 156 +268 HIS 154 HIS 157 +269 HIS 154 SER 158 +270 LEU 155 HIS 157 +271 LEU 155 SER 158 +272 LEU 155 THR 159 +273 LEU 156 SER 158 +274 LEU 156 THR 159 +275 HIS 157 THR 159 +276 HIS 157 ARG 160 +277 SER 158 ARG 160 +278 SER 158 LYS 161 +279 SER 158 GLN 162 +280 THR 159 LYS 161 +281 THR 159 GLN 162 +282 ARG 160 GLN 162 +283 ARG 160 VAL 163 +284 LYS 161 VAL 163 +285 LYS 161 GLU 164 +286 GLN 162 GLU 164 +287 GLN 162 GLU 165 +288 VAL 163 GLU 165 +289 VAL 163 ALA 166 +290 GLU 164 ALA 166 +291 GLU 165 GLY 167 +292 ALA 166 ASP 168 +293 ALA 166 LYS 169 +294 GLY 167 LYS 169 +295 ASP 168 LEU 170 +296 LEU 170 ALA 172 +297 LEU 170 ASP 174 +298 PRO 171 ASP 173 +299 PRO 171 ASP 174 +300 PRO 171 LYS 175 +301 ALA 172 ASP 174 +302 ALA 172 LYS 175 +303 ASP 173 LYS 175 +304 ASP 173 THR 176 +305 ASP 174 THR 176 +306 ASP 174 ALA 177 +307 LYS 175 ALA 177 +308 LYS 175 ILE 178 +309 THR 176 ILE 178 +310 THR 176 GLU 179 +311 ALA 177 GLU 179 +312 ALA 177 SER 180 +313 ALA 177 ALA 181 +314 ILE 178 SER 180 +315 ILE 178 ALA 181 +316 ILE 178 LEU 182 +317 GLU 179 ALA 181 +318 GLU 179 LEU 182 +319 SER 180 LEU 182 +320 SER 180 THR 183 +321 ALA 181 THR 183 +322 ALA 181 ALA 184 +323 LEU 182 ALA 184 +324 LEU 182 LEU 185 +325 THR 183 LEU 185 +326 THR 183 GLU 186 +327 THR 183 THR 187 +328 ALA 184 GLU 186 +329 ALA 184 THR 187 +330 ALA 184 ALA 188 +331 LEU 185 THR 187 +332 LEU 185 ALA 188 +333 GLU 186 ALA 188 +334 GLU 186 LEU 189 +335 THR 187 LEU 189 +336 THR 187 LYS 190 +337 ALA 188 LYS 190 +338 LEU 189 GLY 191 +339 GLY 191 ASP 193 +340 GLU 192 LYS 194 +341 ASP 193 ALA 195 +342 ASP 193 ALA 196 +343 LYS 194 ALA 196 +344 LYS 194 ILE 197 +345 LYS 194 GLU 198 +346 ALA 195 ILE 197 +347 ALA 195 GLU 198 +348 ALA 195 ALA 199 +349 ALA 196 GLU 198 +350 ALA 196 ALA 199 +351 ALA 196 LYS 200 +352 ILE 197 ALA 199 +353 ILE 197 LYS 200 +354 ILE 197 MET 201 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 MET 201 GLU 203 +362 MET 201 LEU 204 +363 MET 201 ALA 205 +364 GLN 202 LEU 204 +365 GLN 202 ALA 205 +366 GLN 202 GLN 206 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.410882802110 + VDW energy between peptide-group centers: -390.094140847358 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.48637 + 2 VAL 7 ASN 28 -0.57912 + 3 VAL 7 THR 29 -0.59931 + 4 PRO 9 LYS 27 -0.36968 + 5 LEU 10 ALA 26 -0.41597 + 6 LEU 10 GLN 55 -0.50074 + 7 LEU 10 GLY 56 -0.30570 + 8 SER 11 ILE 25 -0.73266 + 9 SER 11 GLN 55 -0.84569 + 10 LEU 12 THR 23 -0.48872 + 11 LEU 12 LEU 24 -0.40567 + 12 LEU 12 LEU 54 -0.65903 + 13 GLY 13 MET 21 -0.34605 + 14 GLY 13 THR 22 -0.43771 + 15 GLY 13 VAL 53 -0.56372 + 16 ILE 14 MET 21 -0.43411 + 17 GLU 15 GLY 19 -0.46517 + 18 GLU 15 VAL 20 -0.85296 + 19 THR 16 GLY 18 -1.26837 + 20 GLY 19 ARG 60 -0.64421 + 21 VAL 20 LYS 59 -0.44752 + 22 VAL 20 ARG 60 -0.56555 + 23 ALA 26 ASN 28 -0.52146 + 24 PRO 32 ILE 91 -0.36047 + 25 THR 33 ASP 90 -0.47646 + 26 LYS 34 THR 88 -0.32110 + 27 LYS 34 PHE 89 -0.45755 + 28 HIS 35 THR 88 -0.44336 + 29 SER 36 VAL 87 -0.39223 + 30 PHE 39 ARG 219 -0.74789 + 31 SER 40 LEU 220 -0.33230 + 32 THR 41 ARG 80 -0.30673 + 33 THR 41 LEU 220 -0.33350 + 34 GLU 43 ASN 45 -0.74437 + 35 GLU 43 PRO 79 -0.61951 + 36 ASP 44 ALA 78 -0.30654 + 37 SER 47 ASP 73 -0.33023 + 38 SER 47 GLY 74 -0.35968 + 39 ALA 48 LEU 72 -0.47366 + 40 VAL 49 THR 223 -0.80926 + 41 SER 50 PHE 70 -0.79974 + 42 ILE 51 GLN 69 -1.03364 + 43 HIS 52 GLY 68 -0.63220 + 44 VAL 53 SER 66 -0.85039 + 45 LEU 54 ASN 64 -0.32803 + 46 LEU 54 LYS 65 -0.53844 + 47 GLN 55 ASN 64 -0.31370 + 48 ARG 60 ALA 62 -0.93282 + 49 ALA 61 ASP 63 -0.91202 + 50 ILE 85 ALA 101 -0.43628 + 51 GLU 86 ALA 101 -0.32946 + 52 PHE 89 HIS 98 -0.41048 + 53 ASP 90 LEU 97 -0.60055 + 54 ILE 91 GLY 95 -0.44537 + 55 ILE 91 ILE 96 -0.44940 + 56 ASP 92 ASP 94 -0.83089 + 57 GLY 95 LYS 115 -0.30460 + 58 ILE 96 ILE 114 -0.34635 + 59 LEU 97 THR 113 -0.60362 + 60 HIS 98 ILE 112 -0.61576 + 61 VAL 99 LYS 111 -0.48524 + 62 SER 100 GLU 109 -0.37578 + 63 SER 100 GLN 110 -0.57057 + 64 ALA 101 LYS 108 -0.31003 + 65 ALA 101 GLU 109 -0.30024 + 66 LYS 102 GLY 107 -0.44854 + 67 ASP 103 ASN 105 -0.72965 + 68 LYS 115 SER 117 -0.91134 + 69 LEU 120 GLU 124 -0.44755 + 70 ASN 121 ASP 123 -1.10341 + 71 ASN 121 GLU 124 -0.68784 + 72 GLU 122 GLU 124 -1.69321 + 73 GLU 122 ILE 125 -0.59868 + 74 ASP 123 ILE 125 -1.07870 + 75 ASP 123 GLN 126 -0.50400 + 76 GLU 124 GLN 126 -1.48974 + 77 GLU 124 LYS 127 -0.68912 + 78 ILE 125 LYS 127 -1.56017 + 79 ILE 125 MET 128 -0.41674 + 80 GLN 126 MET 128 -1.21043 + 81 GLN 126 VAL 129 -0.64076 + 82 LYS 127 VAL 129 -1.42662 + 83 LYS 127 ARG 130 -0.45808 + 84 MET 128 ARG 130 -0.71300 + 85 MET 128 ASP 131 -0.39768 + 86 VAL 129 ASP 131 -1.06060 + 87 ARG 130 ALA 132 -0.53355 + 88 ASP 131 GLU 133 -1.32902 + 89 ASP 131 ALA 134 -0.44373 + 90 ALA 132 ALA 134 -0.91023 + 91 ALA 132 ASN 135 -0.62891 + 92 GLU 133 ASN 135 -1.57977 + 93 ASN 135 GLU 137 -1.24877 + 94 ASN 135 ALA 138 -0.51149 + 95 ALA 136 ALA 138 -1.06847 + 96 ALA 136 ASP 139 -0.52186 + 97 GLU 137 ASP 139 -1.77139 + 98 GLU 137 ARG 140 -0.58400 + 99 ALA 138 ARG 140 -1.18056 +100 ALA 138 LYS 141 -0.58765 +101 ASP 139 LYS 141 -1.19888 +102 ASP 139 PHE 142 -0.41946 +103 ARG 140 PHE 142 -0.78122 +104 ARG 140 GLU 143 -0.50449 +105 LYS 141 GLU 143 -1.49167 +106 LYS 141 GLU 144 -0.41140 +107 PHE 142 GLU 144 -0.83597 +108 PHE 142 LEU 145 -0.36964 +109 GLU 143 LEU 145 -1.47510 +110 GLU 143 VAL 146 -0.40843 +111 GLU 144 VAL 146 -0.73941 +112 GLU 144 GLN 147 -0.35664 +113 LEU 145 GLN 147 -1.07265 +114 LEU 145 THR 148 -0.36526 +115 VAL 146 THR 148 -0.68397 +116 VAL 146 ARG 149 -0.43057 +117 GLN 147 ARG 149 -1.14993 +118 GLN 147 ASN 150 -0.43595 +119 THR 148 ASN 150 -0.90789 +120 THR 148 GLN 151 -0.33342 +121 ARG 149 GLN 151 -1.52905 +122 ARG 149 GLY 152 -0.48237 +123 ASN 150 GLY 152 -0.98919 +124 ASN 150 ASP 153 -0.34800 +125 GLN 151 ASP 153 -1.09362 +126 GLN 151 HIS 154 -0.57957 +127 GLY 152 HIS 154 -1.81622 +128 GLY 152 LEU 155 -0.84470 +129 ASP 153 LEU 155 -1.39153 +130 ASP 153 LEU 156 -0.64369 +131 HIS 154 LEU 156 -1.13619 +132 HIS 154 HIS 157 -0.56764 +133 LEU 155 HIS 157 -0.99494 +134 LEU 155 SER 158 -0.45842 +135 LEU 156 SER 158 -0.86132 +136 LEU 156 THR 159 -0.47412 +137 HIS 157 THR 159 -0.92124 +138 SER 158 ARG 160 -0.54302 +139 SER 158 LYS 161 -0.38900 +140 THR 159 LYS 161 -1.34444 +141 THR 159 GLN 162 -0.36152 +142 ARG 160 GLN 162 -0.56738 +143 LYS 161 VAL 163 -1.39821 +144 LYS 161 GLU 164 -0.45075 +145 GLN 162 GLU 164 -0.89616 +146 GLN 162 GLU 165 -0.36402 +147 VAL 163 GLU 165 -1.21142 +148 VAL 163 ALA 166 -0.42318 +149 GLU 164 ALA 166 -1.20837 +150 ALA 166 ASP 168 -0.99534 +151 ALA 166 LYS 169 -0.48155 +152 GLY 167 LYS 169 -0.68461 +153 PRO 171 ASP 173 -1.19959 +154 PRO 171 ASP 174 -0.61770 +155 ALA 172 ASP 174 -1.28854 +156 ALA 172 LYS 175 -0.46065 +157 ASP 173 LYS 175 -0.88415 +158 ASP 174 THR 176 -0.82814 +159 ASP 174 ALA 177 -0.33716 +160 LYS 175 ALA 177 -0.90644 +161 LYS 175 ILE 178 -0.43267 +162 THR 176 ILE 178 -1.00867 +163 THR 176 GLU 179 -0.37609 +164 ALA 177 GLU 179 -0.95729 +165 ALA 177 SER 180 -0.49150 +166 ILE 178 SER 180 -1.31166 +167 ILE 178 ALA 181 -0.59966 +168 GLU 179 ALA 181 -1.11726 +169 GLU 179 LEU 182 -0.45428 +170 SER 180 LEU 182 -1.11138 +171 SER 180 THR 183 -0.43929 +172 ALA 181 THR 183 -1.07964 +173 ALA 181 ALA 184 -0.47597 +174 LEU 182 ALA 184 -1.13121 +175 LEU 182 LEU 185 -0.47411 +176 THR 183 LEU 185 -1.10333 +177 THR 183 GLU 186 -0.43751 +178 ALA 184 GLU 186 -1.12816 +179 ALA 184 THR 187 -0.60740 +180 LEU 185 THR 187 -1.42159 +181 LEU 185 ALA 188 -0.60194 +182 GLU 186 ALA 188 -1.13670 +183 GLU 186 LEU 189 -0.37955 +184 THR 187 LEU 189 -1.06738 +185 ALA 188 LYS 190 -0.69200 +186 ASP 193 ALA 195 -1.00625 +187 ASP 193 ALA 196 -0.39972 +188 LYS 194 ALA 196 -1.17200 +189 LYS 194 ILE 197 -0.60531 +190 ALA 195 ILE 197 -1.36737 +191 ALA 195 GLU 198 -0.80496 +192 ALA 196 GLU 198 -1.37337 +193 ALA 196 ALA 199 -0.50217 +194 ILE 197 ALA 199 -0.92514 +195 ILE 197 LYS 200 -0.50073 +196 GLU 198 LYS 200 -1.23833 +197 GLU 198 MET 201 -0.40696 +198 ALA 199 MET 201 -0.87860 +199 ALA 199 GLN 202 -0.38805 +200 LYS 200 GLN 202 -1.45293 +201 LYS 200 GLU 203 -0.50678 +202 MET 201 GLU 203 -1.18466 +203 MET 201 LEU 204 -0.56510 +204 GLN 202 LEU 204 -1.66399 +205 GLN 202 ALA 205 -0.83510 +206 GLU 203 ALA 205 -1.47124 +207 GLU 203 GLN 206 -0.39962 +208 LEU 204 GLN 206 -0.88798 +209 LEU 204 VAL 207 -0.34817 +210 ALA 205 VAL 207 -0.64573 +211 SER 208 LYS 210 -0.95803 +212 SER 208 LEU 211 -0.41200 +213 GLN 209 LEU 211 -0.92569 +214 GLN 209 MET 212 -0.38484 +215 LYS 210 MET 212 -1.22555 +216 LYS 210 GLU 213 -0.52785 +217 LEU 211 GLU 213 -1.38060 +218 LEU 211 ILE 214 -0.76306 +219 MET 212 ILE 214 -1.35214 +220 MET 212 ALA 215 -0.61061 +221 GLU 213 ALA 215 -0.99012 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.48637 + 2 VAL 7 THR 29 -0.59931 + 3 PRO 9 LYS 27 -0.36968 + 4 LEU 10 ALA 26 -0.41597 + 5 LEU 10 GLY 56 -0.30570 + 6 SER 11 ILE 25 -0.73266 + 7 SER 11 GLN 55 -0.84569 + 8 LEU 12 THR 23 -0.48872 + 9 LEU 12 LEU 54 -0.65903 + 10 GLY 13 THR 22 -0.43771 + 11 GLY 13 VAL 53 -0.56372 + 12 ILE 14 MET 21 -0.43411 + 13 GLU 15 VAL 20 -0.85296 + 14 THR 16 GLY 18 -1.26837 + 15 GLY 19 ARG 60 -0.64421 + 16 VAL 20 LYS 59 -0.44752 + 17 ALA 26 ASN 28 -0.52146 + 18 PRO 32 ILE 91 -0.36047 + 19 THR 33 ASP 90 -0.47646 + 20 LYS 34 PHE 89 -0.45755 + 21 HIS 35 THR 88 -0.44336 + 22 SER 36 VAL 87 -0.39223 + 23 PHE 39 ARG 219 -0.74789 + 24 THR 41 ARG 80 -0.30673 + 25 THR 41 LEU 220 -0.33350 + 26 GLU 43 ASN 45 -0.74437 + 27 GLU 43 PRO 79 -0.61951 + 28 ASP 44 ALA 78 -0.30654 + 29 SER 47 GLY 74 -0.35968 + 30 ALA 48 LEU 72 -0.47366 + 31 VAL 49 THR 223 -0.80926 + 32 SER 50 PHE 70 -0.79974 + 33 ILE 51 GLN 69 -1.03364 + 34 HIS 52 GLY 68 -0.63220 + 35 VAL 53 SER 66 -0.85039 + 36 LEU 54 LYS 65 -0.53844 + 37 GLN 55 ASN 64 -0.31370 + 38 ARG 60 ALA 62 -0.93282 + 39 ALA 61 ASP 63 -0.91202 + 40 ILE 85 ALA 101 -0.43628 + 41 PHE 89 HIS 98 -0.41048 + 42 ASP 90 LEU 97 -0.60055 + 43 ILE 91 ILE 96 -0.44940 + 44 ASP 92 ASP 94 -0.83089 + 45 GLY 95 LYS 115 -0.30460 + 46 ILE 96 ILE 114 -0.34635 + 47 LEU 97 THR 113 -0.60362 + 48 HIS 98 ILE 112 -0.61576 + 49 VAL 99 LYS 111 -0.48524 + 50 SER 100 GLN 110 -0.57057 + 51 ALA 101 LYS 108 -0.31003 + 52 LYS 102 GLY 107 -0.44854 + 53 ASP 103 ASN 105 -0.72965 + 54 LYS 115 SER 117 -0.91134 + 55 LEU 120 GLU 124 -0.44755 + 56 ASN 121 ASP 123 -1.10341 + 57 ASN 121 GLU 124 -0.68784 + 58 GLU 122 GLU 124 -1.69321 + 59 GLU 122 ILE 125 -0.59868 + 60 ASP 123 ILE 125 -1.07870 + 61 ASP 123 GLN 126 -0.50400 + 62 GLU 124 GLN 126 -1.48974 + 63 GLU 124 LYS 127 -0.68912 + 64 ILE 125 LYS 127 -1.56017 + 65 ILE 125 MET 128 -0.41674 + 66 GLN 126 MET 128 -1.21043 + 67 GLN 126 VAL 129 -0.64076 + 68 LYS 127 VAL 129 -1.42662 + 69 LYS 127 ARG 130 -0.45808 + 70 MET 128 ARG 130 -0.71300 + 71 MET 128 ASP 131 -0.39768 + 72 VAL 129 ASP 131 -1.06060 + 73 ARG 130 ALA 132 -0.53355 + 74 ASP 131 GLU 133 -1.32902 + 75 ASP 131 ALA 134 -0.44373 + 76 ALA 132 ALA 134 -0.91023 + 77 ALA 132 ASN 135 -0.62891 + 78 GLU 133 ASN 135 -1.57977 + 79 ASN 135 GLU 137 -1.24877 + 80 ASN 135 ALA 138 -0.51149 + 81 ALA 136 ALA 138 -1.06847 + 82 ALA 136 ASP 139 -0.52186 + 83 GLU 137 ASP 139 -1.77139 + 84 GLU 137 ARG 140 -0.58400 + 85 ALA 138 ARG 140 -1.18056 + 86 ALA 138 LYS 141 -0.58765 + 87 ASP 139 LYS 141 -1.19888 + 88 ASP 139 PHE 142 -0.41946 + 89 ARG 140 PHE 142 -0.78122 + 90 ARG 140 GLU 143 -0.50449 + 91 LYS 141 GLU 143 -1.49167 + 92 LYS 141 GLU 144 -0.41140 + 93 PHE 142 GLU 144 -0.83597 + 94 PHE 142 LEU 145 -0.36964 + 95 GLU 143 LEU 145 -1.47510 + 96 GLU 143 VAL 146 -0.40843 + 97 GLU 144 VAL 146 -0.73941 + 98 GLU 144 GLN 147 -0.35664 + 99 LEU 145 GLN 147 -1.07265 +100 LEU 145 THR 148 -0.36526 +101 VAL 146 THR 148 -0.68397 +102 VAL 146 ARG 149 -0.43057 +103 GLN 147 ARG 149 -1.14993 +104 GLN 147 ASN 150 -0.43595 +105 THR 148 ASN 150 -0.90789 +106 THR 148 GLN 151 -0.33342 +107 ARG 149 GLN 151 -1.52905 +108 ARG 149 GLY 152 -0.48237 +109 ASN 150 GLY 152 -0.98919 +110 ASN 150 ASP 153 -0.34800 +111 GLN 151 ASP 153 -1.09362 +112 GLN 151 HIS 154 -0.57957 +113 GLY 152 HIS 154 -1.81622 +114 GLY 152 LEU 155 -0.84470 +115 ASP 153 LEU 155 -1.39153 +116 ASP 153 LEU 156 -0.64369 +117 HIS 154 LEU 156 -1.13619 +118 HIS 154 HIS 157 -0.56764 +119 LEU 155 HIS 157 -0.99494 +120 LEU 155 SER 158 -0.45842 +121 LEU 156 SER 158 -0.86132 +122 LEU 156 THR 159 -0.47412 +123 HIS 157 THR 159 -0.92124 +124 SER 158 ARG 160 -0.54302 +125 SER 158 LYS 161 -0.38900 +126 THR 159 LYS 161 -1.34444 +127 THR 159 GLN 162 -0.36152 +128 ARG 160 GLN 162 -0.56738 +129 LYS 161 VAL 163 -1.39821 +130 LYS 161 GLU 164 -0.45075 +131 GLN 162 GLU 164 -0.89616 +132 GLN 162 GLU 165 -0.36402 +133 VAL 163 GLU 165 -1.21142 +134 VAL 163 ALA 166 -0.42318 +135 GLU 164 ALA 166 -1.20837 +136 ALA 166 ASP 168 -0.99534 +137 ALA 166 LYS 169 -0.48155 +138 GLY 167 LYS 169 -0.68461 +139 PRO 171 ASP 173 -1.19959 +140 PRO 171 ASP 174 -0.61770 +141 ALA 172 ASP 174 -1.28854 +142 ALA 172 LYS 175 -0.46065 +143 ASP 173 LYS 175 -0.88415 +144 ASP 174 THR 176 -0.82814 +145 ASP 174 ALA 177 -0.33716 +146 LYS 175 ALA 177 -0.90644 +147 LYS 175 ILE 178 -0.43267 +148 THR 176 ILE 178 -1.00867 +149 THR 176 GLU 179 -0.37609 +150 ALA 177 GLU 179 -0.95729 +151 ALA 177 SER 180 -0.49150 +152 ILE 178 SER 180 -1.31166 +153 ILE 178 ALA 181 -0.59966 +154 GLU 179 ALA 181 -1.11726 +155 GLU 179 LEU 182 -0.45428 +156 SER 180 LEU 182 -1.11138 +157 SER 180 THR 183 -0.43929 +158 ALA 181 THR 183 -1.07964 +159 ALA 181 ALA 184 -0.47597 +160 LEU 182 ALA 184 -1.13121 +161 LEU 182 LEU 185 -0.47411 +162 THR 183 LEU 185 -1.10333 +163 THR 183 GLU 186 -0.43751 +164 ALA 184 GLU 186 -1.12816 +165 ALA 184 THR 187 -0.60740 +166 LEU 185 THR 187 -1.42159 +167 LEU 185 ALA 188 -0.60194 +168 GLU 186 ALA 188 -1.13670 +169 GLU 186 LEU 189 -0.37955 +170 THR 187 LEU 189 -1.06738 +171 ALA 188 LYS 190 -0.69200 +172 ASP 193 ALA 195 -1.00625 +173 ASP 193 ALA 196 -0.39972 +174 LYS 194 ALA 196 -1.17200 +175 LYS 194 ILE 197 -0.60531 +176 ALA 195 ILE 197 -1.36737 +177 ALA 195 GLU 198 -0.80496 +178 ALA 196 GLU 198 -1.37337 +179 ALA 196 ALA 199 -0.50217 +180 ILE 197 ALA 199 -0.92514 +181 ILE 197 LYS 200 -0.50073 +182 GLU 198 LYS 200 -1.23833 +183 GLU 198 MET 201 -0.40696 +184 ALA 199 MET 201 -0.87860 +185 ALA 199 GLN 202 -0.38805 +186 LYS 200 GLN 202 -1.45293 +187 LYS 200 GLU 203 -0.50678 +188 MET 201 GLU 203 -1.18466 +189 MET 201 LEU 204 -0.56510 +190 GLN 202 LEU 204 -1.66399 +191 GLN 202 ALA 205 -0.83510 +192 GLU 203 ALA 205 -1.47124 +193 GLU 203 GLN 206 -0.39962 +194 LEU 204 GLN 206 -0.88798 +195 LEU 204 VAL 207 -0.34817 +196 ALA 205 VAL 207 -0.64573 +197 SER 208 LYS 210 -0.95803 +198 SER 208 LEU 211 -0.41200 +199 GLN 209 LEU 211 -0.92569 +200 GLN 209 MET 212 -0.38484 +201 LYS 210 MET 212 -1.22555 +202 LYS 210 GLU 213 -0.52785 +203 LEU 211 GLU 213 -1.38060 +204 LEU 211 ILE 214 -0.76306 +205 MET 212 ILE 214 -1.35214 +206 MET 212 ALA 215 -0.61061 +207 GLU 213 ALA 215 -0.99012 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.379961191361805 1 + roznica 0.379648373506786 1 + roznica 0.379329200852394 1 + roznica 0.379004121450577 1 + roznica 0.378673577461049 1 + roznica 0.378338005012398 1 + roznica 0.377997834120888 1 + roznica 0.377653488661319 1 + roznica 0.377305386378126 1 + roznica 0.376953938941754 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 ARG 80 + 89 GLU 43 ASN 45 + 90 GLU 43 PRO 79 + 91 ASP 44 GLN 46 + 92 ASP 44 PRO 77 + 93 ASP 44 ALA 78 + 94 ASP 44 PRO 79 + 95 ASN 45 SER 47 + 96 ASN 45 PRO 77 + 97 GLN 46 ALA 48 + 98 SER 47 ASP 73 + 99 SER 47 GLY 74 +100 ALA 48 ASN 71 +101 ALA 48 LEU 72 +102 ALA 48 ASP 73 +103 ALA 48 THR 223 +104 VAL 49 PHE 70 +105 VAL 49 ASN 71 +106 VAL 49 LEU 222 +107 VAL 49 THR 223 +108 SER 50 GLN 69 +109 SER 50 PHE 70 +110 ILE 51 GLY 68 +111 ILE 51 GLN 69 +112 ILE 51 PHE 70 +113 HIS 52 SER 66 +114 HIS 52 LEU 67 +115 HIS 52 GLY 68 +116 HIS 52 GLN 69 +117 VAL 53 LYS 65 +118 VAL 53 SER 66 +119 VAL 53 LEU 67 +120 LEU 54 ASN 64 +121 LEU 54 LYS 65 +122 LEU 54 SER 66 +123 GLN 55 ASN 64 +124 GLY 56 ARG 58 +125 GLU 57 LYS 59 +126 ARG 58 ARG 60 +127 LYS 59 ALA 61 +128 ARG 60 ALA 62 +129 ARG 60 ASP 63 +130 ALA 61 ASP 63 +131 ALA 62 ASN 64 +132 LYS 65 LEU 67 +133 SER 66 GLY 68 +134 ILE 75 PRO 77 +135 PRO 79 GLY 81 +136 ARG 80 MET 82 +137 GLY 81 PRO 83 +138 ILE 85 ALA 101 +139 ILE 85 LYS 102 +140 GLU 86 SER 100 +141 GLU 86 ALA 101 +142 VAL 87 VAL 99 +143 VAL 87 SER 100 +144 THR 88 HIS 98 +145 THR 88 VAL 99 +146 PHE 89 LEU 97 +147 PHE 89 HIS 98 +148 ASP 90 ILE 96 +149 ASP 90 LEU 97 +150 ILE 91 ALA 93 +151 ILE 91 ASP 94 +152 ILE 91 GLY 95 +153 ILE 91 ILE 96 +154 ILE 91 LEU 97 +155 ASP 92 ASP 94 +156 ASP 92 GLY 95 +157 ALA 93 GLY 95 +158 ASP 94 ILE 96 +159 GLY 95 LYS 115 +160 ILE 96 THR 113 +161 ILE 96 ILE 114 +162 ILE 96 LYS 115 +163 LEU 97 ILE 112 +164 LEU 97 THR 113 +165 HIS 98 LYS 111 +166 HIS 98 ILE 112 +167 HIS 98 THR 113 +168 VAL 99 GLN 110 +169 VAL 99 LYS 111 +170 SER 100 GLU 109 +171 SER 100 GLN 110 +172 ALA 101 LYS 108 +173 ALA 101 GLU 109 +174 LYS 102 LYS 104 +175 LYS 102 SER 106 +176 LYS 102 GLY 107 +177 LYS 102 LYS 108 +178 ASP 103 ASN 105 +179 ASP 103 SER 106 +180 LYS 104 SER 106 +181 ASN 105 GLY 107 +182 ILE 114 ALA 116 +183 LYS 115 SER 117 +184 ALA 116 SER 118 +185 LEU 120 GLU 122 +186 LEU 120 ASP 123 +187 LEU 120 GLU 124 +188 ASN 121 ASP 123 +189 ASN 121 GLU 124 +190 ASN 121 ILE 125 +191 GLU 122 GLU 124 +192 GLU 122 ILE 125 +193 GLU 122 GLN 126 +194 ASP 123 ILE 125 +195 ASP 123 GLN 126 +196 ASP 123 LYS 127 +197 GLU 124 GLN 126 +198 GLU 124 LYS 127 +199 ILE 125 LYS 127 +200 ILE 125 MET 128 +201 GLN 126 MET 128 +202 GLN 126 VAL 129 +203 GLN 126 ARG 130 +204 LYS 127 VAL 129 +205 LYS 127 ARG 130 +206 LYS 127 ASP 131 +207 MET 128 ARG 130 +208 MET 128 ASP 131 +209 VAL 129 ASP 131 +210 VAL 129 ALA 132 +211 ARG 130 ALA 132 +212 ARG 130 GLU 133 +213 ASP 131 GLU 133 +214 ASP 131 ALA 134 +215 ASP 131 ASN 135 +216 ALA 132 ALA 134 +217 ALA 132 ASN 135 +218 GLU 133 ASN 135 +219 ALA 134 ALA 136 +220 ASN 135 GLU 137 +221 ASN 135 ALA 138 +222 ASN 135 ASP 139 +223 ALA 136 ALA 138 +224 ALA 136 ASP 139 +225 GLU 137 ASP 139 +226 GLU 137 ARG 140 +227 GLU 137 LYS 141 +228 ALA 138 ARG 140 +229 ALA 138 LYS 141 +230 ALA 138 PHE 142 +231 ASP 139 LYS 141 +232 ASP 139 PHE 142 +233 ASP 139 GLU 143 +234 ARG 140 PHE 142 +235 ARG 140 GLU 143 +236 LYS 141 GLU 143 +237 LYS 141 GLU 144 +238 PHE 142 GLU 144 +239 PHE 142 LEU 145 +240 GLU 143 LEU 145 +241 GLU 143 VAL 146 +242 GLU 144 VAL 146 +243 GLU 144 GLN 147 +244 LEU 145 GLN 147 +245 LEU 145 THR 148 +246 LEU 145 ARG 149 +247 VAL 146 THR 148 +248 VAL 146 ARG 149 +249 VAL 146 ASN 150 +250 GLN 147 ARG 149 +251 GLN 147 ASN 150 +252 THR 148 ASN 150 +253 THR 148 GLN 151 +254 ARG 149 GLN 151 +255 ARG 149 GLY 152 +256 ASN 150 GLY 152 +257 ASN 150 ASP 153 +258 GLN 151 ASP 153 +259 GLN 151 HIS 154 +260 GLN 151 LEU 155 +261 GLY 152 HIS 154 +262 GLY 152 LEU 155 +263 GLY 152 LEU 156 +264 ASP 153 LEU 155 +265 ASP 153 LEU 156 +266 ASP 153 HIS 157 +267 HIS 154 LEU 156 +268 HIS 154 HIS 157 +269 HIS 154 SER 158 +270 LEU 155 HIS 157 +271 LEU 155 SER 158 +272 LEU 155 THR 159 +273 LEU 156 SER 158 +274 LEU 156 THR 159 +275 HIS 157 THR 159 +276 HIS 157 ARG 160 +277 SER 158 ARG 160 +278 SER 158 LYS 161 +279 SER 158 GLN 162 +280 THR 159 LYS 161 +281 THR 159 GLN 162 +282 ARG 160 GLN 162 +283 ARG 160 VAL 163 +284 LYS 161 VAL 163 +285 LYS 161 GLU 164 +286 GLN 162 GLU 164 +287 GLN 162 GLU 165 +288 VAL 163 GLU 165 +289 VAL 163 ALA 166 +290 GLU 164 ALA 166 +291 GLU 165 GLY 167 +292 ALA 166 ASP 168 +293 ALA 166 LYS 169 +294 GLY 167 LYS 169 +295 ASP 168 LEU 170 +296 LEU 170 ALA 172 +297 LEU 170 ASP 174 +298 PRO 171 ASP 173 +299 PRO 171 ASP 174 +300 PRO 171 LYS 175 +301 ALA 172 ASP 174 +302 ALA 172 LYS 175 +303 ASP 173 LYS 175 +304 ASP 173 THR 176 +305 ASP 174 THR 176 +306 ASP 174 ALA 177 +307 LYS 175 ALA 177 +308 LYS 175 ILE 178 +309 THR 176 ILE 178 +310 THR 176 GLU 179 +311 ALA 177 GLU 179 +312 ALA 177 SER 180 +313 ALA 177 ALA 181 +314 ILE 178 SER 180 +315 ILE 178 ALA 181 +316 ILE 178 LEU 182 +317 GLU 179 ALA 181 +318 GLU 179 LEU 182 +319 SER 180 LEU 182 +320 SER 180 THR 183 +321 ALA 181 THR 183 +322 ALA 181 ALA 184 +323 LEU 182 ALA 184 +324 LEU 182 LEU 185 +325 THR 183 LEU 185 +326 THR 183 GLU 186 +327 THR 183 THR 187 +328 ALA 184 GLU 186 +329 ALA 184 THR 187 +330 ALA 184 ALA 188 +331 LEU 185 THR 187 +332 LEU 185 ALA 188 +333 GLU 186 ALA 188 +334 GLU 186 LEU 189 +335 THR 187 LEU 189 +336 THR 187 LYS 190 +337 ALA 188 LYS 190 +338 LEU 189 GLY 191 +339 GLY 191 ASP 193 +340 GLU 192 LYS 194 +341 ASP 193 ALA 195 +342 ASP 193 ALA 196 +343 LYS 194 ALA 196 +344 LYS 194 ILE 197 +345 LYS 194 GLU 198 +346 ALA 195 ILE 197 +347 ALA 195 GLU 198 +348 ALA 195 ALA 199 +349 ALA 196 GLU 198 +350 ALA 196 ALA 199 +351 ALA 196 LYS 200 +352 ILE 197 ALA 199 +353 ILE 197 LYS 200 +354 ILE 197 MET 201 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 MET 201 GLU 203 +362 MET 201 LEU 204 +363 MET 201 ALA 205 +364 GLN 202 LEU 204 +365 GLN 202 ALA 205 +366 GLN 202 GLN 206 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.311994085897 + VDW energy between peptide-group centers: -390.899959324844 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.48031 + 2 VAL 7 ASN 28 -0.58037 + 3 VAL 7 THR 29 -0.59604 + 4 PRO 9 LYS 27 -0.36978 + 5 LEU 10 ALA 26 -0.41440 + 6 LEU 10 GLN 55 -0.50367 + 7 LEU 10 GLY 56 -0.30728 + 8 SER 11 ILE 25 -0.73756 + 9 SER 11 GLN 55 -0.83932 + 10 LEU 12 THR 23 -0.48838 + 11 LEU 12 LEU 24 -0.41056 + 12 LEU 12 LEU 54 -0.65807 + 13 GLY 13 MET 21 -0.34350 + 14 GLY 13 THR 22 -0.43253 + 15 GLY 13 VAL 53 -0.56386 + 16 ILE 14 MET 21 -0.43160 + 17 GLU 15 GLY 19 -0.46874 + 18 GLU 15 VAL 20 -0.86727 + 19 THR 16 GLY 18 -1.27951 + 20 GLY 19 ARG 60 -0.64727 + 21 VAL 20 LYS 59 -0.44327 + 22 VAL 20 ARG 60 -0.56327 + 23 ALA 26 ASN 28 -0.52201 + 24 PRO 32 ILE 91 -0.36045 + 25 THR 33 ASP 90 -0.47404 + 26 LYS 34 THR 88 -0.32298 + 27 LYS 34 PHE 89 -0.46194 + 28 HIS 35 THR 88 -0.44563 + 29 SER 36 VAL 87 -0.39080 + 30 PHE 39 ARG 219 -0.73866 + 31 SER 40 LEU 220 -0.33013 + 32 THR 41 ARG 80 -0.30807 + 33 THR 41 LEU 220 -0.32979 + 34 GLU 43 ASN 45 -0.74823 + 35 GLU 43 PRO 79 -0.58450 + 36 ASP 44 ALA 78 -0.30322 + 37 SER 47 ASP 73 -0.33104 + 38 SER 47 GLY 74 -0.35788 + 39 ALA 48 LEU 72 -0.47630 + 40 VAL 49 THR 223 -0.80267 + 41 SER 50 PHE 70 -0.80462 + 42 ILE 51 GLN 69 -1.04185 + 43 HIS 52 GLY 68 -0.62610 + 44 VAL 53 SER 66 -0.84771 + 45 LEU 54 ASN 64 -0.32768 + 46 LEU 54 LYS 65 -0.53971 + 47 GLN 55 ASN 64 -0.31154 + 48 ARG 60 ALA 62 -0.92041 + 49 ALA 61 ASP 63 -0.91796 + 50 ILE 85 ALA 101 -0.43259 + 51 GLU 86 ALA 101 -0.33036 + 52 PHE 89 HIS 98 -0.40932 + 53 ASP 90 LEU 97 -0.59942 + 54 ILE 91 GLY 95 -0.44160 + 55 ILE 91 ILE 96 -0.44984 + 56 ASP 92 ASP 94 -0.81784 + 57 GLY 95 LYS 115 -0.30691 + 58 ILE 96 ILE 114 -0.34730 + 59 LEU 97 THR 113 -0.60208 + 60 HIS 98 ILE 112 -0.61761 + 61 VAL 99 LYS 111 -0.48614 + 62 SER 100 GLU 109 -0.37041 + 63 SER 100 GLN 110 -0.56480 + 64 ALA 101 LYS 108 -0.30726 + 65 LYS 102 GLY 107 -0.44755 + 66 ASP 103 ASN 105 -0.72646 + 67 LYS 115 SER 117 -0.91452 + 68 LEU 120 GLU 124 -0.44492 + 69 ASN 121 ASP 123 -1.09600 + 70 ASN 121 GLU 124 -0.66052 + 71 GLU 122 GLU 124 -1.61318 + 72 GLU 122 ILE 125 -0.59222 + 73 ASP 123 ILE 125 -1.11288 + 74 ASP 123 GLN 126 -0.51862 + 75 GLU 124 GLN 126 -1.52094 + 76 GLU 124 LYS 127 -0.68672 + 77 ILE 125 LYS 127 -1.51330 + 78 ILE 125 MET 128 -0.41409 + 79 GLN 126 MET 128 -1.18692 + 80 GLN 126 VAL 129 -0.63713 + 81 LYS 127 VAL 129 -1.46663 + 82 LYS 127 ARG 130 -0.46528 + 83 MET 128 ARG 130 -0.72238 + 84 MET 128 ASP 131 -0.39931 + 85 VAL 129 ASP 131 -1.05484 + 86 ARG 130 ALA 132 -0.54780 + 87 ASP 131 GLU 133 -1.38260 + 88 ASP 131 ALA 134 -0.45085 + 89 ALA 132 ALA 134 -0.91939 + 90 ALA 132 ASN 135 -0.60293 + 91 GLU 133 ASN 135 -1.46784 + 92 ASN 135 GLU 137 -1.30946 + 93 ASN 135 ALA 138 -0.52719 + 94 ALA 136 ALA 138 -1.06532 + 95 ALA 136 ASP 139 -0.51653 + 96 GLU 137 ASP 139 -1.69765 + 97 GLU 137 ARG 140 -0.56428 + 98 ALA 138 ARG 140 -1.17424 + 99 ALA 138 LYS 141 -0.57979 +100 ASP 139 LYS 141 -1.20048 +101 ASP 139 PHE 142 -0.43292 +102 ARG 140 PHE 142 -0.80192 +103 ARG 140 GLU 143 -0.51783 +104 LYS 141 GLU 143 -1.53455 +105 LYS 141 GLU 144 -0.41217 +106 PHE 142 GLU 144 -0.82059 +107 PHE 142 LEU 145 -0.36641 +108 GLU 143 LEU 145 -1.44149 +109 GLU 143 VAL 146 -0.40044 +110 GLU 144 VAL 146 -0.74091 +111 GLU 144 GLN 147 -0.35602 +112 LEU 145 GLN 147 -1.06973 +113 LEU 145 THR 148 -0.37020 +114 VAL 146 THR 148 -0.68746 +115 VAL 146 ARG 149 -0.43101 +116 GLN 147 ARG 149 -1.15400 +117 GLN 147 ASN 150 -0.43459 +118 THR 148 ASN 150 -0.90912 +119 THR 148 GLN 151 -0.33157 +120 ARG 149 GLN 151 -1.49110 +121 ARG 149 GLY 152 -0.47649 +122 ASN 150 GLY 152 -1.00064 +123 ASN 150 ASP 153 -0.35401 +124 GLN 151 ASP 153 -1.10921 +125 GLN 151 HIS 154 -0.58655 +126 GLY 152 HIS 154 -1.80403 +127 GLY 152 LEU 155 -0.84765 +128 ASP 153 LEU 155 -1.39550 +129 ASP 153 LEU 156 -0.64116 +130 HIS 154 LEU 156 -1.12688 +131 HIS 154 HIS 157 -0.56674 +132 LEU 155 HIS 157 -0.99724 +133 LEU 155 SER 158 -0.46022 +134 LEU 156 SER 158 -0.86237 +135 LEU 156 THR 159 -0.47111 +136 HIS 157 THR 159 -0.92446 +137 SER 158 ARG 160 -0.55476 +138 SER 158 LYS 161 -0.40014 +139 THR 159 LYS 161 -1.37432 +140 THR 159 GLN 162 -0.36503 +141 ARG 160 GLN 162 -0.56910 +142 LYS 161 VAL 163 -1.33979 +143 LYS 161 GLU 164 -0.44517 +144 GLN 162 GLU 164 -0.91783 +145 GLN 162 GLU 165 -0.36938 +146 VAL 163 GLU 165 -1.22253 +147 VAL 163 ALA 166 -0.42117 +148 GLU 164 ALA 166 -1.18246 +149 ALA 166 ASP 168 -0.99035 +150 ALA 166 LYS 169 -0.47876 +151 GLY 167 LYS 169 -0.68288 +152 PRO 171 ASP 173 -1.20894 +153 PRO 171 ASP 174 -0.62125 +154 ALA 172 ASP 174 -1.29555 +155 ALA 172 LYS 175 -0.46197 +156 ASP 173 LYS 175 -0.88312 +157 ASP 174 THR 176 -0.83538 +158 ASP 174 ALA 177 -0.33982 +159 LYS 175 ALA 177 -0.91116 +160 LYS 175 ILE 178 -0.43309 +161 THR 176 ILE 178 -1.00476 +162 THR 176 GLU 179 -0.37511 +163 ALA 177 GLU 179 -0.95222 +164 ALA 177 SER 180 -0.48615 +165 ILE 178 SER 180 -1.30640 +166 ILE 178 ALA 181 -0.60168 +167 GLU 179 ALA 181 -1.13262 +168 GLU 179 LEU 182 -0.45785 +169 SER 180 LEU 182 -1.11300 +170 SER 180 THR 183 -0.43876 +171 ALA 181 THR 183 -1.07901 +172 ALA 181 ALA 184 -0.47613 +173 LEU 182 ALA 184 -1.12916 +174 LEU 182 LEU 185 -0.47218 +175 THR 183 LEU 185 -1.10091 +176 THR 183 GLU 186 -0.43614 +177 ALA 184 GLU 186 -1.12414 +178 ALA 184 THR 187 -0.61082 +179 LEU 185 THR 187 -1.43001 +180 LEU 185 ALA 188 -0.60720 +181 GLU 186 ALA 188 -1.14855 +182 GLU 186 LEU 189 -0.38148 +183 THR 187 LEU 189 -1.05866 +184 ALA 188 LYS 190 -0.69070 +185 ASP 193 ALA 195 -1.00495 +186 ASP 193 ALA 196 -0.40184 +187 LYS 194 ALA 196 -1.19023 +188 LYS 194 ILE 197 -0.60882 +189 ALA 195 ILE 197 -1.36270 +190 ALA 195 GLU 198 -0.79654 +191 ALA 196 GLU 198 -1.35931 +192 ALA 196 ALA 199 -0.50430 +193 ILE 197 ALA 199 -0.93478 +194 ILE 197 LYS 200 -0.50995 +195 GLU 198 LYS 200 -1.26202 +196 GLU 198 MET 201 -0.40955 +197 ALA 199 MET 201 -0.87299 +198 ALA 199 GLN 202 -0.38542 +199 LYS 200 GLN 202 -1.41933 +200 LYS 200 GLU 203 -0.50026 +201 MET 201 GLU 203 -1.19003 +202 MET 201 LEU 204 -0.56599 +203 GLN 202 LEU 204 -1.67388 +204 GLN 202 ALA 205 -0.84143 +205 GLU 203 ALA 205 -1.47832 +206 GLU 203 GLN 206 -0.40049 +207 LEU 204 GLN 206 -0.89493 +208 LEU 204 VAL 207 -0.34966 +209 ALA 205 VAL 207 -0.64811 +210 SER 208 LYS 210 -0.94668 +211 SER 208 LEU 211 -0.41380 +212 GLN 209 LEU 211 -0.94257 +213 GLN 209 MET 212 -0.38936 +214 LYS 210 MET 212 -1.22848 +215 LYS 210 GLU 213 -0.52935 +216 LEU 211 GLU 213 -1.37561 +217 LEU 211 ILE 214 -0.76156 +218 MET 212 ILE 214 -1.35358 +219 MET 212 ALA 215 -0.60737 +220 GLU 213 ALA 215 -0.98954 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.48031 + 2 VAL 7 THR 29 -0.59604 + 3 PRO 9 LYS 27 -0.36978 + 4 LEU 10 ALA 26 -0.41440 + 5 LEU 10 GLY 56 -0.30728 + 6 SER 11 ILE 25 -0.73756 + 7 SER 11 GLN 55 -0.83932 + 8 LEU 12 THR 23 -0.48838 + 9 LEU 12 LEU 54 -0.65807 + 10 GLY 13 THR 22 -0.43253 + 11 GLY 13 VAL 53 -0.56386 + 12 ILE 14 MET 21 -0.43160 + 13 GLU 15 VAL 20 -0.86727 + 14 THR 16 GLY 18 -1.27951 + 15 GLY 19 ARG 60 -0.64727 + 16 VAL 20 LYS 59 -0.44327 + 17 ALA 26 ASN 28 -0.52201 + 18 PRO 32 ILE 91 -0.36045 + 19 THR 33 ASP 90 -0.47404 + 20 LYS 34 PHE 89 -0.46194 + 21 HIS 35 THR 88 -0.44563 + 22 SER 36 VAL 87 -0.39080 + 23 PHE 39 ARG 219 -0.73866 + 24 SER 40 LEU 220 -0.33013 + 25 THR 41 ARG 80 -0.30807 + 26 GLU 43 ASN 45 -0.74823 + 27 GLU 43 PRO 79 -0.58450 + 28 ASP 44 ALA 78 -0.30322 + 29 SER 47 GLY 74 -0.35788 + 30 ALA 48 LEU 72 -0.47630 + 31 VAL 49 THR 223 -0.80267 + 32 SER 50 PHE 70 -0.80462 + 33 ILE 51 GLN 69 -1.04185 + 34 HIS 52 GLY 68 -0.62610 + 35 VAL 53 SER 66 -0.84771 + 36 LEU 54 LYS 65 -0.53971 + 37 GLN 55 ASN 64 -0.31154 + 38 ARG 60 ALA 62 -0.92041 + 39 ALA 61 ASP 63 -0.91796 + 40 ILE 85 ALA 101 -0.43259 + 41 PHE 89 HIS 98 -0.40932 + 42 ASP 90 LEU 97 -0.59942 + 43 ILE 91 ILE 96 -0.44984 + 44 ASP 92 ASP 94 -0.81784 + 45 GLY 95 LYS 115 -0.30691 + 46 ILE 96 ILE 114 -0.34730 + 47 LEU 97 THR 113 -0.60208 + 48 HIS 98 ILE 112 -0.61761 + 49 VAL 99 LYS 111 -0.48614 + 50 SER 100 GLN 110 -0.56480 + 51 ALA 101 LYS 108 -0.30726 + 52 LYS 102 GLY 107 -0.44755 + 53 ASP 103 ASN 105 -0.72646 + 54 LYS 115 SER 117 -0.91452 + 55 LEU 120 GLU 124 -0.44492 + 56 ASN 121 ASP 123 -1.09600 + 57 ASN 121 GLU 124 -0.66052 + 58 GLU 122 GLU 124 -1.61318 + 59 GLU 122 ILE 125 -0.59222 + 60 ASP 123 ILE 125 -1.11288 + 61 ASP 123 GLN 126 -0.51862 + 62 GLU 124 GLN 126 -1.52094 + 63 GLU 124 LYS 127 -0.68672 + 64 ILE 125 LYS 127 -1.51330 + 65 ILE 125 MET 128 -0.41409 + 66 GLN 126 MET 128 -1.18692 + 67 GLN 126 VAL 129 -0.63713 + 68 LYS 127 VAL 129 -1.46663 + 69 LYS 127 ARG 130 -0.46528 + 70 MET 128 ARG 130 -0.72238 + 71 MET 128 ASP 131 -0.39931 + 72 VAL 129 ASP 131 -1.05484 + 73 ARG 130 ALA 132 -0.54780 + 74 ASP 131 GLU 133 -1.38260 + 75 ASP 131 ALA 134 -0.45085 + 76 ALA 132 ALA 134 -0.91939 + 77 ALA 132 ASN 135 -0.60293 + 78 GLU 133 ASN 135 -1.46784 + 79 ASN 135 GLU 137 -1.30946 + 80 ASN 135 ALA 138 -0.52719 + 81 ALA 136 ALA 138 -1.06532 + 82 ALA 136 ASP 139 -0.51653 + 83 GLU 137 ASP 139 -1.69765 + 84 GLU 137 ARG 140 -0.56428 + 85 ALA 138 ARG 140 -1.17424 + 86 ALA 138 LYS 141 -0.57979 + 87 ASP 139 LYS 141 -1.20048 + 88 ASP 139 PHE 142 -0.43292 + 89 ARG 140 PHE 142 -0.80192 + 90 ARG 140 GLU 143 -0.51783 + 91 LYS 141 GLU 143 -1.53455 + 92 LYS 141 GLU 144 -0.41217 + 93 PHE 142 GLU 144 -0.82059 + 94 PHE 142 LEU 145 -0.36641 + 95 GLU 143 LEU 145 -1.44149 + 96 GLU 143 VAL 146 -0.40044 + 97 GLU 144 VAL 146 -0.74091 + 98 GLU 144 GLN 147 -0.35602 + 99 LEU 145 GLN 147 -1.06973 +100 LEU 145 THR 148 -0.37020 +101 VAL 146 THR 148 -0.68746 +102 VAL 146 ARG 149 -0.43101 +103 GLN 147 ARG 149 -1.15400 +104 GLN 147 ASN 150 -0.43459 +105 THR 148 ASN 150 -0.90912 +106 THR 148 GLN 151 -0.33157 +107 ARG 149 GLN 151 -1.49110 +108 ARG 149 GLY 152 -0.47649 +109 ASN 150 GLY 152 -1.00064 +110 ASN 150 ASP 153 -0.35401 +111 GLN 151 ASP 153 -1.10921 +112 GLN 151 HIS 154 -0.58655 +113 GLY 152 HIS 154 -1.80403 +114 GLY 152 LEU 155 -0.84765 +115 ASP 153 LEU 155 -1.39550 +116 ASP 153 LEU 156 -0.64116 +117 HIS 154 LEU 156 -1.12688 +118 HIS 154 HIS 157 -0.56674 +119 LEU 155 HIS 157 -0.99724 +120 LEU 155 SER 158 -0.46022 +121 LEU 156 SER 158 -0.86237 +122 LEU 156 THR 159 -0.47111 +123 HIS 157 THR 159 -0.92446 +124 SER 158 ARG 160 -0.55476 +125 SER 158 LYS 161 -0.40014 +126 THR 159 LYS 161 -1.37432 +127 THR 159 GLN 162 -0.36503 +128 ARG 160 GLN 162 -0.56910 +129 LYS 161 VAL 163 -1.33979 +130 LYS 161 GLU 164 -0.44517 +131 GLN 162 GLU 164 -0.91783 +132 GLN 162 GLU 165 -0.36938 +133 VAL 163 GLU 165 -1.22253 +134 VAL 163 ALA 166 -0.42117 +135 GLU 164 ALA 166 -1.18246 +136 ALA 166 ASP 168 -0.99035 +137 ALA 166 LYS 169 -0.47876 +138 GLY 167 LYS 169 -0.68288 +139 PRO 171 ASP 173 -1.20894 +140 PRO 171 ASP 174 -0.62125 +141 ALA 172 ASP 174 -1.29555 +142 ALA 172 LYS 175 -0.46197 +143 ASP 173 LYS 175 -0.88312 +144 ASP 174 THR 176 -0.83538 +145 ASP 174 ALA 177 -0.33982 +146 LYS 175 ALA 177 -0.91116 +147 LYS 175 ILE 178 -0.43309 +148 THR 176 ILE 178 -1.00476 +149 THR 176 GLU 179 -0.37511 +150 ALA 177 GLU 179 -0.95222 +151 ALA 177 SER 180 -0.48615 +152 ILE 178 SER 180 -1.30640 +153 ILE 178 ALA 181 -0.60168 +154 GLU 179 ALA 181 -1.13262 +155 GLU 179 LEU 182 -0.45785 +156 SER 180 LEU 182 -1.11300 +157 SER 180 THR 183 -0.43876 +158 ALA 181 THR 183 -1.07901 +159 ALA 181 ALA 184 -0.47613 +160 LEU 182 ALA 184 -1.12916 +161 LEU 182 LEU 185 -0.47218 +162 THR 183 LEU 185 -1.10091 +163 THR 183 GLU 186 -0.43614 +164 ALA 184 GLU 186 -1.12414 +165 ALA 184 THR 187 -0.61082 +166 LEU 185 THR 187 -1.43001 +167 LEU 185 ALA 188 -0.60720 +168 GLU 186 ALA 188 -1.14855 +169 GLU 186 LEU 189 -0.38148 +170 THR 187 LEU 189 -1.05866 +171 ALA 188 LYS 190 -0.69070 +172 ASP 193 ALA 195 -1.00495 +173 ASP 193 ALA 196 -0.40184 +174 LYS 194 ALA 196 -1.19023 +175 LYS 194 ILE 197 -0.60882 +176 ALA 195 ILE 197 -1.36270 +177 ALA 195 GLU 198 -0.79654 +178 ALA 196 GLU 198 -1.35931 +179 ALA 196 ALA 199 -0.50430 +180 ILE 197 ALA 199 -0.93478 +181 ILE 197 LYS 200 -0.50995 +182 GLU 198 LYS 200 -1.26202 +183 GLU 198 MET 201 -0.40955 +184 ALA 199 MET 201 -0.87299 +185 ALA 199 GLN 202 -0.38542 +186 LYS 200 GLN 202 -1.41933 +187 LYS 200 GLU 203 -0.50026 +188 MET 201 GLU 203 -1.19003 +189 MET 201 LEU 204 -0.56599 +190 GLN 202 LEU 204 -1.67388 +191 GLN 202 ALA 205 -0.84143 +192 GLU 203 ALA 205 -1.47832 +193 GLU 203 GLN 206 -0.40049 +194 LEU 204 GLN 206 -0.89493 +195 LEU 204 VAL 207 -0.34966 +196 ALA 205 VAL 207 -0.64811 +197 SER 208 LYS 210 -0.94668 +198 SER 208 LEU 211 -0.41380 +199 GLN 209 LEU 211 -0.94257 +200 GLN 209 MET 212 -0.38936 +201 LYS 210 MET 212 -1.22848 +202 LYS 210 GLU 213 -0.52935 +203 LEU 211 GLU 213 -1.37561 +204 LEU 211 ILE 214 -0.76156 +205 MET 212 ILE 214 -1.35358 +206 MET 212 ALA 215 -0.60737 +207 GLU 213 ALA 215 -0.98954 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.376599583591012 1 + roznica 0.376242688459975 1 + roznica 0.375883647615408 1 + roznica 0.375522849537215 1 + roznica 0.375160677249440 1 + roznica 0.374797508430019 1 + roznica 0.374433715504115 1 + roznica 0.374069665687950 1 + roznica 0.373705720993238 1 + roznica 0.373342238191274 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 ARG 80 + 89 GLU 43 ASN 45 + 90 GLU 43 PRO 79 + 91 ASP 44 GLN 46 + 92 ASP 44 PRO 77 + 93 ASP 44 ALA 78 + 94 ASP 44 PRO 79 + 95 ASN 45 SER 47 + 96 ASN 45 PRO 77 + 97 GLN 46 ALA 48 + 98 SER 47 ASP 73 + 99 SER 47 GLY 74 +100 ALA 48 ASN 71 +101 ALA 48 LEU 72 +102 ALA 48 ASP 73 +103 ALA 48 THR 223 +104 VAL 49 PHE 70 +105 VAL 49 ASN 71 +106 VAL 49 LEU 222 +107 VAL 49 THR 223 +108 SER 50 GLN 69 +109 SER 50 PHE 70 +110 ILE 51 GLY 68 +111 ILE 51 GLN 69 +112 ILE 51 PHE 70 +113 HIS 52 SER 66 +114 HIS 52 LEU 67 +115 HIS 52 GLY 68 +116 HIS 52 GLN 69 +117 VAL 53 LYS 65 +118 VAL 53 SER 66 +119 VAL 53 LEU 67 +120 LEU 54 ASN 64 +121 LEU 54 LYS 65 +122 LEU 54 SER 66 +123 GLN 55 ASN 64 +124 GLY 56 ARG 58 +125 GLU 57 LYS 59 +126 ARG 58 ARG 60 +127 LYS 59 ALA 61 +128 ARG 60 ALA 62 +129 ARG 60 ASP 63 +130 ALA 61 ASP 63 +131 ALA 62 ASN 64 +132 LYS 65 LEU 67 +133 SER 66 GLY 68 +134 ILE 75 PRO 77 +135 PRO 79 GLY 81 +136 ARG 80 MET 82 +137 GLY 81 PRO 83 +138 ILE 85 ALA 101 +139 ILE 85 LYS 102 +140 GLU 86 SER 100 +141 GLU 86 ALA 101 +142 VAL 87 VAL 99 +143 VAL 87 SER 100 +144 THR 88 HIS 98 +145 THR 88 VAL 99 +146 PHE 89 LEU 97 +147 PHE 89 HIS 98 +148 ASP 90 ILE 96 +149 ASP 90 LEU 97 +150 ILE 91 ALA 93 +151 ILE 91 ASP 94 +152 ILE 91 GLY 95 +153 ILE 91 ILE 96 +154 ILE 91 LEU 97 +155 ASP 92 ASP 94 +156 ASP 92 GLY 95 +157 ALA 93 GLY 95 +158 ASP 94 ILE 96 +159 GLY 95 LYS 115 +160 ILE 96 THR 113 +161 ILE 96 ILE 114 +162 ILE 96 LYS 115 +163 LEU 97 ILE 112 +164 LEU 97 THR 113 +165 HIS 98 LYS 111 +166 HIS 98 ILE 112 +167 HIS 98 THR 113 +168 VAL 99 GLN 110 +169 VAL 99 LYS 111 +170 SER 100 GLU 109 +171 SER 100 GLN 110 +172 ALA 101 LYS 108 +173 ALA 101 GLU 109 +174 LYS 102 LYS 104 +175 LYS 102 SER 106 +176 LYS 102 GLY 107 +177 LYS 102 LYS 108 +178 ASP 103 ASN 105 +179 ASP 103 SER 106 +180 LYS 104 SER 106 +181 ASN 105 GLY 107 +182 ILE 114 ALA 116 +183 LYS 115 SER 117 +184 ALA 116 SER 118 +185 LEU 120 GLU 122 +186 LEU 120 ASP 123 +187 LEU 120 GLU 124 +188 ASN 121 ASP 123 +189 ASN 121 GLU 124 +190 ASN 121 ILE 125 +191 GLU 122 GLU 124 +192 GLU 122 ILE 125 +193 GLU 122 GLN 126 +194 ASP 123 ILE 125 +195 ASP 123 GLN 126 +196 ASP 123 LYS 127 +197 GLU 124 GLN 126 +198 GLU 124 LYS 127 +199 ILE 125 LYS 127 +200 ILE 125 MET 128 +201 GLN 126 MET 128 +202 GLN 126 VAL 129 +203 GLN 126 ARG 130 +204 LYS 127 VAL 129 +205 LYS 127 ARG 130 +206 LYS 127 ASP 131 +207 MET 128 ARG 130 +208 MET 128 ASP 131 +209 VAL 129 ASP 131 +210 VAL 129 ALA 132 +211 ARG 130 ALA 132 +212 ARG 130 GLU 133 +213 ASP 131 GLU 133 +214 ASP 131 ALA 134 +215 ASP 131 ASN 135 +216 ALA 132 ALA 134 +217 ALA 132 ASN 135 +218 GLU 133 ASN 135 +219 ALA 134 ALA 136 +220 ASN 135 GLU 137 +221 ASN 135 ALA 138 +222 ASN 135 ASP 139 +223 ALA 136 ALA 138 +224 ALA 136 ASP 139 +225 GLU 137 ASP 139 +226 GLU 137 ARG 140 +227 GLU 137 LYS 141 +228 ALA 138 ARG 140 +229 ALA 138 LYS 141 +230 ALA 138 PHE 142 +231 ASP 139 LYS 141 +232 ASP 139 PHE 142 +233 ASP 139 GLU 143 +234 ARG 140 PHE 142 +235 ARG 140 GLU 143 +236 LYS 141 GLU 143 +237 LYS 141 GLU 144 +238 PHE 142 GLU 144 +239 PHE 142 LEU 145 +240 GLU 143 LEU 145 +241 GLU 143 VAL 146 +242 GLU 144 VAL 146 +243 GLU 144 GLN 147 +244 LEU 145 GLN 147 +245 LEU 145 THR 148 +246 LEU 145 ARG 149 +247 VAL 146 THR 148 +248 VAL 146 ARG 149 +249 VAL 146 ASN 150 +250 GLN 147 ARG 149 +251 GLN 147 ASN 150 +252 THR 148 ASN 150 +253 THR 148 GLN 151 +254 ARG 149 GLN 151 +255 ARG 149 GLY 152 +256 ASN 150 GLY 152 +257 ASN 150 ASP 153 +258 GLN 151 ASP 153 +259 GLN 151 HIS 154 +260 GLN 151 LEU 155 +261 GLY 152 HIS 154 +262 GLY 152 LEU 155 +263 GLY 152 LEU 156 +264 ASP 153 LEU 155 +265 ASP 153 LEU 156 +266 ASP 153 HIS 157 +267 HIS 154 LEU 156 +268 HIS 154 HIS 157 +269 HIS 154 SER 158 +270 LEU 155 HIS 157 +271 LEU 155 SER 158 +272 LEU 155 THR 159 +273 LEU 156 SER 158 +274 LEU 156 THR 159 +275 HIS 157 THR 159 +276 HIS 157 ARG 160 +277 SER 158 ARG 160 +278 SER 158 LYS 161 +279 SER 158 GLN 162 +280 THR 159 LYS 161 +281 THR 159 GLN 162 +282 ARG 160 GLN 162 +283 ARG 160 VAL 163 +284 LYS 161 VAL 163 +285 LYS 161 GLU 164 +286 GLN 162 GLU 164 +287 GLN 162 GLU 165 +288 VAL 163 GLU 165 +289 VAL 163 ALA 166 +290 GLU 164 ALA 166 +291 GLU 165 GLY 167 +292 ALA 166 ASP 168 +293 ALA 166 LYS 169 +294 GLY 167 LYS 169 +295 ASP 168 LEU 170 +296 LEU 170 ALA 172 +297 LEU 170 ASP 174 +298 PRO 171 ASP 173 +299 PRO 171 ASP 174 +300 PRO 171 LYS 175 +301 ALA 172 ASP 174 +302 ALA 172 LYS 175 +303 ASP 173 LYS 175 +304 ASP 173 THR 176 +305 ASP 174 THR 176 +306 ASP 174 ALA 177 +307 LYS 175 ALA 177 +308 LYS 175 ILE 178 +309 THR 176 ILE 178 +310 THR 176 GLU 179 +311 ALA 177 GLU 179 +312 ALA 177 SER 180 +313 ALA 177 ALA 181 +314 ILE 178 SER 180 +315 ILE 178 ALA 181 +316 ILE 178 LEU 182 +317 GLU 179 ALA 181 +318 GLU 179 LEU 182 +319 SER 180 LEU 182 +320 SER 180 THR 183 +321 ALA 181 THR 183 +322 ALA 181 ALA 184 +323 LEU 182 ALA 184 +324 LEU 182 LEU 185 +325 THR 183 LEU 185 +326 THR 183 GLU 186 +327 THR 183 THR 187 +328 ALA 184 GLU 186 +329 ALA 184 THR 187 +330 ALA 184 ALA 188 +331 LEU 185 THR 187 +332 LEU 185 ALA 188 +333 GLU 186 ALA 188 +334 GLU 186 LEU 189 +335 THR 187 LEU 189 +336 THR 187 LYS 190 +337 ALA 188 LYS 190 +338 LEU 189 GLY 191 +339 GLY 191 ASP 193 +340 GLU 192 LYS 194 +341 ASP 193 ALA 195 +342 ASP 193 ALA 196 +343 LYS 194 ALA 196 +344 LYS 194 ILE 197 +345 LYS 194 GLU 198 +346 ALA 195 ILE 197 +347 ALA 195 GLU 198 +348 ALA 195 ALA 199 +349 ALA 196 GLU 198 +350 ALA 196 ALA 199 +351 ALA 196 LYS 200 +352 ILE 197 ALA 199 +353 ILE 197 LYS 200 +354 ILE 197 MET 201 +355 GLU 198 LYS 200 +356 GLU 198 MET 201 +357 ALA 199 MET 201 +358 ALA 199 GLN 202 +359 LYS 200 GLN 202 +360 LYS 200 GLU 203 +361 MET 201 GLU 203 +362 MET 201 LEU 204 +363 MET 201 ALA 205 +364 GLN 202 LEU 204 +365 GLN 202 ALA 205 +366 GLN 202 GLN 206 +367 GLU 203 ALA 205 +368 GLU 203 GLN 206 +369 LEU 204 GLN 206 +370 LEU 204 VAL 207 +371 ALA 205 VAL 207 +372 ALA 205 SER 208 +373 GLN 206 SER 208 +374 VAL 207 GLN 209 +375 SER 208 LYS 210 +376 SER 208 LEU 211 +377 GLN 209 LEU 211 +378 GLN 209 MET 212 +379 LYS 210 MET 212 +380 LYS 210 GLU 213 +381 LYS 210 ILE 214 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.231049454536 + VDW energy between peptide-group centers: -391.438037137604 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.47379 + 2 VAL 7 ASN 28 -0.58187 + 3 VAL 7 THR 29 -0.59199 + 4 PRO 9 LYS 27 -0.36995 + 5 LEU 10 ALA 26 -0.41199 + 6 LEU 10 GLN 55 -0.50602 + 7 LEU 10 GLY 56 -0.30891 + 8 SER 11 ILE 25 -0.74192 + 9 SER 11 GLN 55 -0.83393 + 10 LEU 12 THR 23 -0.48817 + 11 LEU 12 LEU 24 -0.41492 + 12 LEU 12 LEU 54 -0.65692 + 13 GLY 13 MET 21 -0.34106 + 14 GLY 13 THR 22 -0.42859 + 15 GLY 13 VAL 53 -0.56510 + 16 ILE 14 MET 21 -0.43002 + 17 GLU 15 GLY 19 -0.47114 + 18 GLU 15 VAL 20 -0.88285 + 19 THR 16 GLY 18 -1.28656 + 20 GLY 19 ARG 60 -0.64863 + 21 VAL 20 LYS 59 -0.43802 + 22 VAL 20 ARG 60 -0.56051 + 23 ALA 26 ASN 28 -0.52201 + 24 PRO 32 ILE 91 -0.36060 + 25 THR 33 ASP 90 -0.47173 + 26 LYS 34 THR 88 -0.32457 + 27 LYS 34 PHE 89 -0.46723 + 28 HIS 35 THR 88 -0.44782 + 29 SER 36 VAL 87 -0.38882 + 30 PHE 39 ARG 219 -0.72897 + 31 SER 40 LEU 220 -0.32892 + 32 THR 41 ARG 80 -0.30906 + 33 THR 41 LEU 220 -0.32604 + 34 GLU 43 ASN 45 -0.75488 + 35 GLU 43 PRO 79 -0.54926 + 36 SER 47 ASP 73 -0.33205 + 37 SER 47 GLY 74 -0.35518 + 38 ALA 48 LEU 72 -0.47955 + 39 VAL 49 THR 223 -0.79556 + 40 SER 50 PHE 70 -0.81109 + 41 ILE 51 GLN 69 -1.05090 + 42 HIS 52 GLY 68 -0.61934 + 43 VAL 53 SER 66 -0.84445 + 44 LEU 54 ASN 64 -0.32741 + 45 LEU 54 LYS 65 -0.54022 + 46 GLN 55 ASN 64 -0.30961 + 47 ARG 60 ALA 62 -0.90736 + 48 ALA 61 ASP 63 -0.92261 + 49 ILE 85 ALA 101 -0.42934 + 50 GLU 86 ALA 101 -0.33134 + 51 PHE 89 HIS 98 -0.40761 + 52 ASP 90 LEU 97 -0.59828 + 53 ILE 91 GLY 95 -0.43782 + 54 ILE 91 ILE 96 -0.45056 + 55 ASP 92 ASP 94 -0.80630 + 56 GLY 95 LYS 115 -0.30959 + 57 ILE 96 ILE 114 -0.34835 + 58 LEU 97 THR 113 -0.60042 + 59 HIS 98 ILE 112 -0.61879 + 60 VAL 99 LYS 111 -0.48804 + 61 SER 100 GLU 109 -0.36588 + 62 SER 100 GLN 110 -0.55710 + 63 ALA 101 LYS 108 -0.30419 + 64 LYS 102 GLY 107 -0.44700 + 65 ASP 103 ASN 105 -0.72569 + 66 LYS 115 SER 117 -0.91778 + 67 LEU 120 GLU 124 -0.44108 + 68 ASN 121 ASP 123 -1.08722 + 69 ASN 121 GLU 124 -0.63275 + 70 GLU 122 GLU 124 -1.53417 + 71 GLU 122 ILE 125 -0.58678 + 72 ASP 123 ILE 125 -1.15583 + 73 ASP 123 GLN 126 -0.53470 + 74 GLU 124 GLN 126 -1.55307 + 75 GLU 124 LYS 127 -0.68500 + 76 ILE 125 LYS 127 -1.46606 + 77 ILE 125 MET 128 -0.41025 + 78 GLN 126 MET 128 -1.16383 + 79 GLN 126 VAL 129 -0.63162 + 80 LYS 127 VAL 129 -1.49860 + 81 LYS 127 ARG 130 -0.47182 + 82 MET 128 ARG 130 -0.73282 + 83 MET 128 ASP 131 -0.40130 + 84 VAL 129 ASP 131 -1.04714 + 85 ARG 130 ALA 132 -0.56534 + 86 ASP 131 GLU 133 -1.42855 + 87 ASP 131 ALA 134 -0.45666 + 88 ALA 132 ALA 134 -0.92662 + 89 ALA 132 ASN 135 -0.57735 + 90 GLU 133 ASN 135 -1.36502 + 91 ASN 135 GLU 137 -1.36682 + 92 ASN 135 ALA 138 -0.54273 + 93 ALA 136 ALA 138 -1.05858 + 94 ALA 136 ASP 139 -0.50964 + 95 GLU 137 ASP 139 -1.62256 + 96 GLU 137 ARG 140 -0.54462 + 97 ALA 138 ARG 140 -1.16348 + 98 ALA 138 LYS 141 -0.57151 + 99 ASP 139 LYS 141 -1.20293 +100 ASP 139 PHE 142 -0.44818 +101 ARG 140 PHE 142 -0.82477 +102 ARG 140 GLU 143 -0.53179 +103 LYS 141 GLU 143 -1.57754 +104 LYS 141 GLU 144 -0.41269 +105 PHE 142 GLU 144 -0.80575 +106 PHE 142 LEU 145 -0.36256 +107 GLU 143 LEU 145 -1.40642 +108 GLU 143 VAL 146 -0.39235 +109 GLU 144 VAL 146 -0.74515 +110 GLU 144 GLN 147 -0.35582 +111 LEU 145 GLN 147 -1.06793 +112 LEU 145 THR 148 -0.37621 +113 VAL 146 THR 148 -0.69395 +114 VAL 146 ARG 149 -0.43281 +115 GLN 147 ARG 149 -1.16039 +116 GLN 147 ASN 150 -0.43253 +117 THR 148 ASN 150 -0.90779 +118 THR 148 GLN 151 -0.32907 +119 ARG 149 GLN 151 -1.45161 +120 ARG 149 GLY 152 -0.47005 +121 ASN 150 GLY 152 -1.01548 +122 ASN 150 ASP 153 -0.36051 +123 GLN 151 ASP 153 -1.12951 +124 GLN 151 HIS 154 -0.59350 +125 GLY 152 HIS 154 -1.79224 +126 GLY 152 LEU 155 -0.84933 +127 ASP 153 LEU 155 -1.40244 +128 ASP 153 LEU 156 -0.63914 +129 HIS 154 LEU 156 -1.12097 +130 HIS 154 HIS 157 -0.56695 +131 LEU 155 HIS 157 -1.00255 +132 LEU 155 SER 158 -0.46244 +133 LEU 156 SER 158 -0.86323 +134 LEU 156 THR 159 -0.46756 +135 HIS 157 THR 159 -0.92728 +136 SER 158 ARG 160 -0.56927 +137 SER 158 LYS 161 -0.41188 +138 THR 159 LYS 161 -1.39922 +139 THR 159 GLN 162 -0.36862 +140 ARG 160 GLN 162 -0.57220 +141 LYS 161 VAL 163 -1.28412 +142 LYS 161 GLU 164 -0.43998 +143 GLN 162 GLU 164 -0.93970 +144 GLN 162 GLU 165 -0.37561 +145 VAL 163 GLU 165 -1.23488 +146 VAL 163 ALA 166 -0.42026 +147 GLU 164 ALA 166 -1.15539 +148 ALA 166 ASP 168 -0.98163 +149 ALA 166 LYS 169 -0.47644 +150 GLY 167 LYS 169 -0.68194 +151 PRO 171 ASP 173 -1.21689 +152 PRO 171 ASP 174 -0.62497 +153 ALA 172 ASP 174 -1.30796 +154 ALA 172 LYS 175 -0.46380 +155 ASP 173 LYS 175 -0.88129 +156 ASP 174 THR 176 -0.84348 +157 ASP 174 ALA 177 -0.34241 +158 LYS 175 ALA 177 -0.91649 +159 LYS 175 ILE 178 -0.43411 +160 THR 176 ILE 178 -1.00261 +161 THR 176 GLU 179 -0.37444 +162 ALA 177 GLU 179 -0.94885 +163 ALA 177 SER 180 -0.48086 +164 ILE 178 SER 180 -1.29856 +165 ILE 178 ALA 181 -0.60302 +166 GLU 179 ALA 181 -1.14752 +167 GLU 179 LEU 182 -0.46099 +168 SER 180 LEU 182 -1.11164 +169 SER 180 THR 183 -0.43851 +170 ALA 181 THR 183 -1.07823 +171 ALA 181 ALA 184 -0.47627 +172 LEU 182 ALA 184 -1.12685 +173 LEU 182 LEU 185 -0.47006 +174 THR 183 LEU 185 -1.09638 +175 THR 183 GLU 186 -0.43518 +176 ALA 184 GLU 186 -1.12552 +177 ALA 184 THR 187 -0.61497 +178 LEU 185 THR 187 -1.43892 +179 LEU 185 ALA 188 -0.61330 +180 GLU 186 ALA 188 -1.16112 +181 GLU 186 LEU 189 -0.38343 +182 THR 187 LEU 189 -1.05024 +183 ALA 188 LYS 190 -0.68889 +184 ASP 193 ALA 195 -1.00220 +185 ASP 193 ALA 196 -0.40442 +186 LYS 194 ALA 196 -1.21114 +187 LYS 194 ILE 197 -0.61205 +188 ALA 195 ILE 197 -1.35710 +189 ALA 195 GLU 198 -0.78907 +190 ALA 196 GLU 198 -1.34232 +191 ALA 196 ALA 199 -0.50635 +192 ILE 197 ALA 199 -0.94506 +193 ILE 197 LYS 200 -0.51846 +194 GLU 198 LYS 200 -1.28003 +195 GLU 198 MET 201 -0.41211 +196 ALA 199 MET 201 -0.86793 +197 ALA 199 GLN 202 -0.38267 +198 LYS 200 GLN 202 -1.39090 +199 LYS 200 GLU 203 -0.49483 +200 MET 201 GLU 203 -1.19530 +201 MET 201 LEU 204 -0.56630 +202 GLN 202 LEU 204 -1.68363 +203 GLN 202 ALA 205 -0.84623 +204 GLU 203 ALA 205 -1.48065 +205 GLU 203 GLN 206 -0.40153 +206 LEU 204 GLN 206 -0.90292 +207 LEU 204 VAL 207 -0.35018 +208 ALA 205 VAL 207 -0.64874 +209 SER 208 LYS 210 -0.93817 +210 SER 208 LEU 211 -0.41652 +211 GLN 209 LEU 211 -0.95700 +212 GLN 209 MET 212 -0.39344 +213 LYS 210 MET 212 -1.23443 +214 LYS 210 GLU 213 -0.53050 +215 LEU 211 GLU 213 -1.36782 +216 LEU 211 ILE 214 -0.76014 +217 MET 212 ILE 214 -1.35840 +218 MET 212 ALA 215 -0.60421 +219 GLU 213 ALA 215 -0.98871 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.47379 + 2 VAL 7 THR 29 -0.59199 + 3 PRO 9 LYS 27 -0.36995 + 4 LEU 10 ALA 26 -0.41199 + 5 LEU 10 GLY 56 -0.30891 + 6 SER 11 ILE 25 -0.74192 + 7 SER 11 GLN 55 -0.83393 + 8 LEU 12 THR 23 -0.48817 + 9 LEU 12 LEU 54 -0.65692 + 10 GLY 13 THR 22 -0.42859 + 11 GLY 13 VAL 53 -0.56510 + 12 ILE 14 MET 21 -0.43002 + 13 GLU 15 VAL 20 -0.88285 + 14 THR 16 GLY 18 -1.28656 + 15 GLY 19 ARG 60 -0.64863 + 16 VAL 20 LYS 59 -0.43802 + 17 ALA 26 ASN 28 -0.52201 + 18 PRO 32 ILE 91 -0.36060 + 19 THR 33 ASP 90 -0.47173 + 20 LYS 34 PHE 89 -0.46723 + 21 HIS 35 THR 88 -0.44782 + 22 SER 36 VAL 87 -0.38882 + 23 PHE 39 ARG 219 -0.72897 + 24 SER 40 LEU 220 -0.32892 + 25 THR 41 ARG 80 -0.30906 + 26 GLU 43 ASN 45 -0.75488 + 27 GLU 43 PRO 79 -0.54926 + 28 SER 47 GLY 74 -0.35518 + 29 ALA 48 LEU 72 -0.47955 + 30 VAL 49 THR 223 -0.79556 + 31 SER 50 PHE 70 -0.81109 + 32 ILE 51 GLN 69 -1.05090 + 33 HIS 52 GLY 68 -0.61934 + 34 VAL 53 SER 66 -0.84445 + 35 LEU 54 LYS 65 -0.54022 + 36 GLN 55 ASN 64 -0.30961 + 37 ARG 60 ALA 62 -0.90736 + 38 ALA 61 ASP 63 -0.92261 + 39 ILE 85 ALA 101 -0.42934 + 40 PHE 89 HIS 98 -0.40761 + 41 ASP 90 LEU 97 -0.59828 + 42 ILE 91 ILE 96 -0.45056 + 43 ASP 92 ASP 94 -0.80630 + 44 GLY 95 LYS 115 -0.30959 + 45 ILE 96 ILE 114 -0.34835 + 46 LEU 97 THR 113 -0.60042 + 47 HIS 98 ILE 112 -0.61879 + 48 VAL 99 LYS 111 -0.48804 + 49 SER 100 GLN 110 -0.55710 + 50 ALA 101 LYS 108 -0.30419 + 51 LYS 102 GLY 107 -0.44700 + 52 ASP 103 ASN 105 -0.72569 + 53 LYS 115 SER 117 -0.91778 + 54 LEU 120 GLU 124 -0.44108 + 55 ASN 121 ASP 123 -1.08722 + 56 ASN 121 GLU 124 -0.63275 + 57 GLU 122 GLU 124 -1.53417 + 58 GLU 122 ILE 125 -0.58678 + 59 ASP 123 ILE 125 -1.15583 + 60 ASP 123 GLN 126 -0.53470 + 61 GLU 124 GLN 126 -1.55307 + 62 GLU 124 LYS 127 -0.68500 + 63 ILE 125 LYS 127 -1.46606 + 64 ILE 125 MET 128 -0.41025 + 65 GLN 126 MET 128 -1.16383 + 66 GLN 126 VAL 129 -0.63162 + 67 LYS 127 VAL 129 -1.49860 + 68 LYS 127 ARG 130 -0.47182 + 69 MET 128 ARG 130 -0.73282 + 70 MET 128 ASP 131 -0.40130 + 71 VAL 129 ASP 131 -1.04714 + 72 ARG 130 ALA 132 -0.56534 + 73 ASP 131 GLU 133 -1.42855 + 74 ASP 131 ALA 134 -0.45666 + 75 ALA 132 ALA 134 -0.92662 + 76 ALA 132 ASN 135 -0.57735 + 77 GLU 133 ASN 135 -1.36502 + 78 ASN 135 GLU 137 -1.36682 + 79 ASN 135 ALA 138 -0.54273 + 80 ALA 136 ALA 138 -1.05858 + 81 ALA 136 ASP 139 -0.50964 + 82 GLU 137 ASP 139 -1.62256 + 83 GLU 137 ARG 140 -0.54462 + 84 ALA 138 ARG 140 -1.16348 + 85 ALA 138 LYS 141 -0.57151 + 86 ASP 139 LYS 141 -1.20293 + 87 ASP 139 PHE 142 -0.44818 + 88 ARG 140 PHE 142 -0.82477 + 89 ARG 140 GLU 143 -0.53179 + 90 LYS 141 GLU 143 -1.57754 + 91 LYS 141 GLU 144 -0.41269 + 92 PHE 142 GLU 144 -0.80575 + 93 PHE 142 LEU 145 -0.36256 + 94 GLU 143 LEU 145 -1.40642 + 95 GLU 143 VAL 146 -0.39235 + 96 GLU 144 VAL 146 -0.74515 + 97 GLU 144 GLN 147 -0.35582 + 98 LEU 145 GLN 147 -1.06793 + 99 LEU 145 THR 148 -0.37621 +100 VAL 146 THR 148 -0.69395 +101 VAL 146 ARG 149 -0.43281 +102 GLN 147 ARG 149 -1.16039 +103 GLN 147 ASN 150 -0.43253 +104 THR 148 ASN 150 -0.90779 +105 THR 148 GLN 151 -0.32907 +106 ARG 149 GLN 151 -1.45161 +107 ARG 149 GLY 152 -0.47005 +108 ASN 150 GLY 152 -1.01548 +109 ASN 150 ASP 153 -0.36051 +110 GLN 151 ASP 153 -1.12951 +111 GLN 151 HIS 154 -0.59350 +112 GLY 152 HIS 154 -1.79224 +113 GLY 152 LEU 155 -0.84933 +114 ASP 153 LEU 155 -1.40244 +115 ASP 153 LEU 156 -0.63914 +116 HIS 154 LEU 156 -1.12097 +117 HIS 154 HIS 157 -0.56695 +118 LEU 155 HIS 157 -1.00255 +119 LEU 155 SER 158 -0.46244 +120 LEU 156 SER 158 -0.86323 +121 LEU 156 THR 159 -0.46756 +122 HIS 157 THR 159 -0.92728 +123 SER 158 ARG 160 -0.56927 +124 SER 158 LYS 161 -0.41188 +125 THR 159 LYS 161 -1.39922 +126 THR 159 GLN 162 -0.36862 +127 ARG 160 GLN 162 -0.57220 +128 LYS 161 VAL 163 -1.28412 +129 LYS 161 GLU 164 -0.43998 +130 GLN 162 GLU 164 -0.93970 +131 GLN 162 GLU 165 -0.37561 +132 VAL 163 GLU 165 -1.23488 +133 VAL 163 ALA 166 -0.42026 +134 GLU 164 ALA 166 -1.15539 +135 ALA 166 ASP 168 -0.98163 +136 ALA 166 LYS 169 -0.47644 +137 GLY 167 LYS 169 -0.68194 +138 PRO 171 ASP 173 -1.21689 +139 PRO 171 ASP 174 -0.62497 +140 ALA 172 ASP 174 -1.30796 +141 ALA 172 LYS 175 -0.46380 +142 ASP 173 LYS 175 -0.88129 +143 ASP 174 THR 176 -0.84348 +144 ASP 174 ALA 177 -0.34241 +145 LYS 175 ALA 177 -0.91649 +146 LYS 175 ILE 178 -0.43411 +147 THR 176 ILE 178 -1.00261 +148 THR 176 GLU 179 -0.37444 +149 ALA 177 GLU 179 -0.94885 +150 ALA 177 SER 180 -0.48086 +151 ILE 178 SER 180 -1.29856 +152 ILE 178 ALA 181 -0.60302 +153 GLU 179 ALA 181 -1.14752 +154 GLU 179 LEU 182 -0.46099 +155 SER 180 LEU 182 -1.11164 +156 SER 180 THR 183 -0.43851 +157 ALA 181 THR 183 -1.07823 +158 ALA 181 ALA 184 -0.47627 +159 LEU 182 ALA 184 -1.12685 +160 LEU 182 LEU 185 -0.47006 +161 THR 183 LEU 185 -1.09638 +162 THR 183 GLU 186 -0.43518 +163 ALA 184 GLU 186 -1.12552 +164 ALA 184 THR 187 -0.61497 +165 LEU 185 THR 187 -1.43892 +166 LEU 185 ALA 188 -0.61330 +167 GLU 186 ALA 188 -1.16112 +168 GLU 186 LEU 189 -0.38343 +169 THR 187 LEU 189 -1.05024 +170 ALA 188 LYS 190 -0.68889 +171 ASP 193 ALA 195 -1.00220 +172 ASP 193 ALA 196 -0.40442 +173 LYS 194 ALA 196 -1.21114 +174 LYS 194 ILE 197 -0.61205 +175 ALA 195 ILE 197 -1.35710 +176 ALA 195 GLU 198 -0.78907 +177 ALA 196 GLU 198 -1.34232 +178 ALA 196 ALA 199 -0.50635 +179 ILE 197 ALA 199 -0.94506 +180 ILE 197 LYS 200 -0.51846 +181 GLU 198 LYS 200 -1.28003 +182 GLU 198 MET 201 -0.41211 +183 ALA 199 MET 201 -0.86793 +184 ALA 199 GLN 202 -0.38267 +185 LYS 200 GLN 202 -1.39090 +186 LYS 200 GLU 203 -0.49483 +187 MET 201 GLU 203 -1.19530 +188 MET 201 LEU 204 -0.56630 +189 GLN 202 LEU 204 -1.68363 +190 GLN 202 ALA 205 -0.84623 +191 GLU 203 ALA 205 -1.48065 +192 GLU 203 GLN 206 -0.40153 +193 LEU 204 GLN 206 -0.90292 +194 LEU 204 VAL 207 -0.35018 +195 ALA 205 VAL 207 -0.64874 +196 SER 208 LYS 210 -0.93817 +197 SER 208 LEU 211 -0.41652 +198 GLN 209 LEU 211 -0.95700 +199 GLN 209 MET 212 -0.39344 +200 LYS 210 MET 212 -1.23443 +201 LYS 210 GLU 213 -0.53050 +202 LEU 211 GLU 213 -1.36782 +203 LEU 211 ILE 214 -0.76014 +204 MET 212 ILE 214 -1.35840 +205 MET 212 ALA 215 -0.60421 +206 GLU 213 ALA 215 -0.98871 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.372979644203945 1 + roznica 0.372618209073075 1 + roznica 0.372258272885498 1 + roznica 0.371900169714393 1 + roznica 0.371544227280849 1 + roznica 0.371190766548394 1 + roznica 0.370840101260820 1 + roznica 0.370492537437706 1 + roznica 0.370148372823509 1 + roznica 0.369807896314103 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 THR 183 THR 187 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ALA 196 LYS 200 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 ILE 197 MET 201 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLN 202 GLN 206 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.153479872979 + VDW energy between peptide-group centers: -391.773422160358 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.46665 + 2 VAL 7 ASN 28 -0.58331 + 3 VAL 7 THR 29 -0.58740 + 4 PRO 9 LYS 27 -0.37016 + 5 LEU 10 ALA 26 -0.40876 + 6 LEU 10 GLN 55 -0.50710 + 7 LEU 10 GLY 56 -0.31049 + 8 SER 11 ILE 25 -0.74586 + 9 SER 11 GLN 55 -0.82961 + 10 LEU 12 THR 23 -0.48812 + 11 LEU 12 LEU 24 -0.41829 + 12 LEU 12 LEU 54 -0.65472 + 13 GLY 13 MET 21 -0.33902 + 14 GLY 13 THR 22 -0.42648 + 15 GLY 13 VAL 53 -0.56760 + 16 ILE 14 MET 21 -0.42947 + 17 GLU 15 GLY 19 -0.47219 + 18 GLU 15 VAL 20 -0.89873 + 19 THR 16 GLY 18 -1.28691 + 20 GLY 19 ARG 60 -0.64765 + 21 VAL 20 LYS 59 -0.43231 + 22 VAL 20 ARG 60 -0.55702 + 23 ALA 26 ASN 28 -0.52117 + 24 PRO 32 ILE 91 -0.36056 + 25 THR 33 ASP 90 -0.46970 + 26 LYS 34 THR 88 -0.32579 + 27 LYS 34 PHE 89 -0.47304 + 28 HIS 35 THR 88 -0.44971 + 29 SER 36 VAL 87 -0.38631 + 30 PHE 39 ARG 219 -0.71904 + 31 SER 40 LEU 220 -0.32878 + 32 THR 41 ARG 80 -0.30982 + 33 THR 41 LEU 220 -0.32217 + 34 GLU 43 ASN 45 -0.76388 + 35 GLU 43 PRO 79 -0.51691 + 36 SER 47 ASP 73 -0.33327 + 37 SER 47 GLY 74 -0.35177 + 38 ALA 48 LEU 72 -0.48310 + 39 VAL 49 THR 223 -0.78802 + 40 SER 50 PHE 70 -0.81909 + 41 ILE 51 GLN 69 -1.05947 + 42 HIS 52 GLY 68 -0.61269 + 43 VAL 53 SER 66 -0.84101 + 44 LEU 54 ASN 64 -0.32756 + 45 LEU 54 LYS 65 -0.53985 + 46 GLN 55 ASN 64 -0.30814 + 47 ARG 60 ALA 62 -0.89567 + 48 ALA 61 ASP 63 -0.92582 + 49 ILE 85 ALA 101 -0.42696 + 50 GLU 86 ALA 101 -0.33187 + 51 PHE 89 HIS 98 -0.40533 + 52 ASP 90 LEU 97 -0.59745 + 53 ILE 91 GLY 95 -0.43462 + 54 ILE 91 ILE 96 -0.45121 + 55 ASP 92 ASP 94 -0.79694 + 56 GLY 95 LYS 115 -0.31254 + 57 ILE 96 ILE 114 -0.34937 + 58 LEU 97 THR 113 -0.59892 + 59 HIS 98 ILE 112 -0.61942 + 60 VAL 99 LYS 111 -0.49067 + 61 SER 100 GLU 109 -0.36217 + 62 SER 100 GLN 110 -0.54874 + 63 ALA 101 LYS 108 -0.30129 + 64 LYS 102 GLY 107 -0.44639 + 65 ASP 103 ASN 105 -0.72678 + 66 LYS 115 SER 117 -0.92247 + 67 LEU 120 GLU 124 -0.43673 + 68 ASN 121 ASP 123 -1.07733 + 69 ASN 121 GLU 124 -0.60728 + 70 GLU 122 GLU 124 -1.46238 + 71 GLU 122 ILE 125 -0.58274 + 72 ASP 123 ILE 125 -1.20308 + 73 ASP 123 GLN 126 -0.55095 + 74 GLU 124 GLN 126 -1.58328 + 75 GLU 124 LYS 127 -0.68451 + 76 ILE 125 LYS 127 -1.42072 + 77 ILE 125 MET 128 -0.40575 + 78 GLN 126 MET 128 -1.14347 + 79 GLN 126 VAL 129 -0.62448 + 80 LYS 127 VAL 129 -1.51527 + 81 LYS 127 ARG 130 -0.47673 + 82 MET 128 ARG 130 -0.74325 + 83 MET 128 ASP 131 -0.40397 + 84 VAL 129 ASP 131 -1.03934 + 85 ARG 130 ALA 132 -0.58492 + 86 ARG 130 GLU 133 -0.30961 + 87 ASP 131 GLU 133 -1.45886 + 88 ASP 131 ALA 134 -0.46024 + 89 ALA 132 ALA 134 -0.92980 + 90 ALA 132 ASN 135 -0.55440 + 91 GLU 133 ASN 135 -1.28025 + 92 ASN 135 GLU 137 -1.41331 + 93 ASN 135 ALA 138 -0.55626 + 94 ALA 136 ALA 138 -1.05029 + 95 ALA 136 ASP 139 -0.50207 + 96 GLU 137 ASP 139 -1.55392 + 97 GLU 137 ARG 140 -0.52649 + 98 ALA 138 ARG 140 -1.15029 + 99 ALA 138 LYS 141 -0.56350 +100 ASP 139 LYS 141 -1.20625 +101 ASP 139 PHE 142 -0.46423 +102 ARG 140 PHE 142 -0.84884 +103 ARG 140 GLU 143 -0.54546 +104 LYS 141 GLU 143 -1.61472 +105 LYS 141 GLU 144 -0.41284 +106 PHE 142 GLU 144 -0.79299 +107 PHE 142 LEU 145 -0.35833 +108 GLU 143 LEU 145 -1.37159 +109 GLU 143 VAL 146 -0.38472 +110 GLU 144 VAL 146 -0.75166 +111 GLU 144 GLN 147 -0.35591 +112 LEU 145 GLN 147 -1.06764 +113 LEU 145 THR 148 -0.38316 +114 VAL 146 THR 148 -0.70323 +115 VAL 146 ARG 149 -0.43569 +116 GLN 147 ARG 149 -1.16802 +117 GLN 147 ASN 150 -0.42983 +118 THR 148 ASN 150 -0.90289 +119 THR 148 GLN 151 -0.32600 +120 ARG 149 GLN 151 -1.41246 +121 ARG 149 GLY 152 -0.46334 +122 ASN 150 GLY 152 -1.03126 +123 ASN 150 ASP 153 -0.36720 +124 GLN 151 ASP 153 -1.15230 +125 GLN 151 HIS 154 -0.60028 +126 GLY 152 HIS 154 -1.78456 +127 GLY 152 LEU 155 -0.85038 +128 ASP 153 LEU 155 -1.41069 +129 ASP 153 LEU 156 -0.63749 +130 HIS 154 LEU 156 -1.11870 +131 HIS 154 HIS 157 -0.56790 +132 LEU 155 HIS 157 -1.01034 +133 LEU 155 SER 158 -0.46498 +134 LEU 156 SER 158 -0.86410 +135 LEU 156 THR 159 -0.46413 +136 HIS 157 THR 159 -0.92999 +137 SER 158 ARG 160 -0.58510 +138 SER 158 LYS 161 -0.42281 +139 THR 159 LYS 161 -1.41567 +140 THR 159 GLN 162 -0.37186 +141 ARG 160 GLN 162 -0.57640 +142 LYS 161 VAL 163 -1.23697 +143 LYS 161 GLU 164 -0.43606 +144 GLN 162 GLU 164 -0.96024 +145 GLN 162 GLU 165 -0.38223 +146 VAL 163 GLU 165 -1.24751 +147 VAL 163 ALA 166 -0.42046 +148 GLU 164 ALA 166 -1.12863 +149 ALA 166 ASP 168 -0.96957 +150 ALA 166 LYS 169 -0.47464 +151 GLY 167 LYS 169 -0.68206 +152 PRO 171 ASP 173 -1.22194 +153 PRO 171 ASP 174 -0.62854 +154 ALA 172 ASP 174 -1.32218 +155 ALA 172 LYS 175 -0.46591 +156 ASP 173 LYS 175 -0.87951 +157 ASP 173 THR 176 -0.30161 +158 ASP 174 THR 176 -0.85101 +159 ASP 174 ALA 177 -0.34473 +160 LYS 175 ALA 177 -0.92261 +161 LYS 175 ILE 178 -0.43543 +162 THR 176 ILE 178 -1.00202 +163 THR 176 GLU 179 -0.37431 +164 ALA 177 GLU 179 -0.94798 +165 ALA 177 SER 180 -0.47644 +166 ILE 178 SER 180 -1.28967 +167 ILE 178 ALA 181 -0.60367 +168 GLU 179 ALA 181 -1.15944 +169 GLU 179 LEU 182 -0.46317 +170 SER 180 LEU 182 -1.10641 +171 SER 180 THR 183 -0.43836 +172 ALA 181 THR 183 -1.07816 +173 ALA 181 ALA 184 -0.47667 +174 LEU 182 ALA 184 -1.12534 +175 LEU 182 LEU 185 -0.46789 +176 THR 183 LEU 185 -1.08974 +177 THR 183 GLU 186 -0.43462 +178 ALA 184 GLU 186 -1.13173 +179 ALA 184 THR 187 -0.61941 +180 LEU 185 THR 187 -1.44790 +181 LEU 185 ALA 188 -0.62016 +182 GLU 186 ALA 188 -1.17351 +183 GLU 186 LEU 189 -0.38509 +184 THR 187 LEU 189 -1.04336 +185 ALA 188 LYS 190 -0.68655 +186 ASP 193 ALA 195 -0.99926 +187 ASP 193 ALA 196 -0.40710 +188 LYS 194 ALA 196 -1.23124 +189 LYS 194 ILE 197 -0.61463 +190 ALA 195 ILE 197 -1.35056 +191 ALA 195 GLU 198 -0.78321 +192 ALA 196 GLU 198 -1.32602 +193 ALA 196 ALA 199 -0.50885 +194 ILE 197 ALA 199 -0.95547 +195 ILE 197 LYS 200 -0.52568 +196 GLU 198 LYS 200 -1.29052 +197 GLU 198 MET 201 -0.41425 +198 ALA 199 MET 201 -0.86379 +199 ALA 199 GLN 202 -0.38010 +200 LYS 200 GLN 202 -1.37042 +201 LYS 200 GLU 203 -0.49090 +202 MET 201 GLU 203 -1.19970 +203 MET 201 LEU 204 -0.56621 +204 GLN 202 LEU 204 -1.69119 +205 GLN 202 ALA 205 -0.84879 +206 GLU 203 ALA 205 -1.47647 +207 GLU 203 GLN 206 -0.40258 +208 LEU 204 GLN 206 -0.91042 +209 LEU 204 VAL 207 -0.34996 +210 ALA 205 VAL 207 -0.64817 +211 SER 208 LYS 210 -0.93380 +212 SER 208 LEU 211 -0.42032 +213 GLN 209 LEU 211 -0.96806 +214 GLN 209 MET 212 -0.39705 +215 LYS 210 MET 212 -1.24311 +216 LYS 210 GLU 213 -0.53135 +217 LEU 211 GLU 213 -1.35817 +218 LEU 211 ILE 214 -0.75900 +219 MET 212 ILE 214 -1.36523 +220 MET 212 ALA 215 -0.60099 +221 GLU 213 ALA 215 -0.98770 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.46665 + 2 VAL 7 THR 29 -0.58740 + 3 PRO 9 LYS 27 -0.37016 + 4 LEU 10 ALA 26 -0.40876 + 5 LEU 10 GLY 56 -0.31049 + 6 SER 11 ILE 25 -0.74586 + 7 SER 11 GLN 55 -0.82961 + 8 LEU 12 THR 23 -0.48812 + 9 LEU 12 LEU 54 -0.65472 + 10 GLY 13 THR 22 -0.42648 + 11 GLY 13 VAL 53 -0.56760 + 12 ILE 14 MET 21 -0.42947 + 13 GLU 15 VAL 20 -0.89873 + 14 THR 16 GLY 18 -1.28691 + 15 GLY 19 ARG 60 -0.64765 + 16 VAL 20 LYS 59 -0.43231 + 17 ALA 26 ASN 28 -0.52117 + 18 PRO 32 ILE 91 -0.36056 + 19 THR 33 ASP 90 -0.46970 + 20 LYS 34 PHE 89 -0.47304 + 21 HIS 35 THR 88 -0.44971 + 22 SER 36 VAL 87 -0.38631 + 23 PHE 39 ARG 219 -0.71904 + 24 SER 40 LEU 220 -0.32878 + 25 THR 41 ARG 80 -0.30982 + 26 GLU 43 ASN 45 -0.76388 + 27 GLU 43 PRO 79 -0.51691 + 28 SER 47 GLY 74 -0.35177 + 29 ALA 48 LEU 72 -0.48310 + 30 VAL 49 THR 223 -0.78802 + 31 SER 50 PHE 70 -0.81909 + 32 ILE 51 GLN 69 -1.05947 + 33 HIS 52 GLY 68 -0.61269 + 34 VAL 53 SER 66 -0.84101 + 35 LEU 54 LYS 65 -0.53985 + 36 GLN 55 ASN 64 -0.30814 + 37 ARG 60 ALA 62 -0.89567 + 38 ALA 61 ASP 63 -0.92582 + 39 ILE 85 ALA 101 -0.42696 + 40 PHE 89 HIS 98 -0.40533 + 41 ASP 90 LEU 97 -0.59745 + 42 ILE 91 ILE 96 -0.45121 + 43 ASP 92 ASP 94 -0.79694 + 44 GLY 95 LYS 115 -0.31254 + 45 ILE 96 ILE 114 -0.34937 + 46 LEU 97 THR 113 -0.59892 + 47 HIS 98 ILE 112 -0.61942 + 48 VAL 99 LYS 111 -0.49067 + 49 SER 100 GLN 110 -0.54874 + 50 ALA 101 LYS 108 -0.30129 + 51 LYS 102 GLY 107 -0.44639 + 52 ASP 103 ASN 105 -0.72678 + 53 LYS 115 SER 117 -0.92247 + 54 LEU 120 GLU 124 -0.43673 + 55 ASN 121 ASP 123 -1.07733 + 56 ASN 121 GLU 124 -0.60728 + 57 GLU 122 GLU 124 -1.46238 + 58 GLU 122 ILE 125 -0.58274 + 59 ASP 123 ILE 125 -1.20308 + 60 ASP 123 GLN 126 -0.55095 + 61 GLU 124 GLN 126 -1.58328 + 62 GLU 124 LYS 127 -0.68451 + 63 ILE 125 LYS 127 -1.42072 + 64 ILE 125 MET 128 -0.40575 + 65 GLN 126 MET 128 -1.14347 + 66 GLN 126 VAL 129 -0.62448 + 67 LYS 127 VAL 129 -1.51527 + 68 LYS 127 ARG 130 -0.47673 + 69 MET 128 ARG 130 -0.74325 + 70 MET 128 ASP 131 -0.40397 + 71 VAL 129 ASP 131 -1.03934 + 72 ARG 130 ALA 132 -0.58492 + 73 ARG 130 GLU 133 -0.30961 + 74 ASP 131 GLU 133 -1.45886 + 75 ASP 131 ALA 134 -0.46024 + 76 ALA 132 ALA 134 -0.92980 + 77 ALA 132 ASN 135 -0.55440 + 78 GLU 133 ASN 135 -1.28025 + 79 ASN 135 GLU 137 -1.41331 + 80 ASN 135 ALA 138 -0.55626 + 81 ALA 136 ALA 138 -1.05029 + 82 ALA 136 ASP 139 -0.50207 + 83 GLU 137 ASP 139 -1.55392 + 84 GLU 137 ARG 140 -0.52649 + 85 ALA 138 ARG 140 -1.15029 + 86 ALA 138 LYS 141 -0.56350 + 87 ASP 139 LYS 141 -1.20625 + 88 ASP 139 PHE 142 -0.46423 + 89 ARG 140 PHE 142 -0.84884 + 90 ARG 140 GLU 143 -0.54546 + 91 LYS 141 GLU 143 -1.61472 + 92 LYS 141 GLU 144 -0.41284 + 93 PHE 142 GLU 144 -0.79299 + 94 PHE 142 LEU 145 -0.35833 + 95 GLU 143 LEU 145 -1.37159 + 96 GLU 143 VAL 146 -0.38472 + 97 GLU 144 VAL 146 -0.75166 + 98 GLU 144 GLN 147 -0.35591 + 99 LEU 145 GLN 147 -1.06764 +100 LEU 145 THR 148 -0.38316 +101 VAL 146 THR 148 -0.70323 +102 VAL 146 ARG 149 -0.43569 +103 GLN 147 ARG 149 -1.16802 +104 GLN 147 ASN 150 -0.42983 +105 THR 148 ASN 150 -0.90289 +106 THR 148 GLN 151 -0.32600 +107 ARG 149 GLN 151 -1.41246 +108 ARG 149 GLY 152 -0.46334 +109 ASN 150 GLY 152 -1.03126 +110 ASN 150 ASP 153 -0.36720 +111 GLN 151 ASP 153 -1.15230 +112 GLN 151 HIS 154 -0.60028 +113 GLY 152 HIS 154 -1.78456 +114 GLY 152 LEU 155 -0.85038 +115 ASP 153 LEU 155 -1.41069 +116 ASP 153 LEU 156 -0.63749 +117 HIS 154 LEU 156 -1.11870 +118 HIS 154 HIS 157 -0.56790 +119 LEU 155 HIS 157 -1.01034 +120 LEU 155 SER 158 -0.46498 +121 LEU 156 SER 158 -0.86410 +122 LEU 156 THR 159 -0.46413 +123 HIS 157 THR 159 -0.92999 +124 SER 158 ARG 160 -0.58510 +125 SER 158 LYS 161 -0.42281 +126 THR 159 LYS 161 -1.41567 +127 THR 159 GLN 162 -0.37186 +128 ARG 160 GLN 162 -0.57640 +129 LYS 161 VAL 163 -1.23697 +130 LYS 161 GLU 164 -0.43606 +131 GLN 162 GLU 164 -0.96024 +132 GLN 162 GLU 165 -0.38223 +133 VAL 163 GLU 165 -1.24751 +134 VAL 163 ALA 166 -0.42046 +135 GLU 164 ALA 166 -1.12863 +136 ALA 166 ASP 168 -0.96957 +137 ALA 166 LYS 169 -0.47464 +138 GLY 167 LYS 169 -0.68206 +139 PRO 171 ASP 173 -1.22194 +140 PRO 171 ASP 174 -0.62854 +141 ALA 172 ASP 174 -1.32218 +142 ALA 172 LYS 175 -0.46591 +143 ASP 173 LYS 175 -0.87951 +144 ASP 173 THR 176 -0.30161 +145 ASP 174 THR 176 -0.85101 +146 ASP 174 ALA 177 -0.34473 +147 LYS 175 ALA 177 -0.92261 +148 LYS 175 ILE 178 -0.43543 +149 THR 176 ILE 178 -1.00202 +150 THR 176 GLU 179 -0.37431 +151 ALA 177 GLU 179 -0.94798 +152 ALA 177 SER 180 -0.47644 +153 ILE 178 SER 180 -1.28967 +154 ILE 178 ALA 181 -0.60367 +155 GLU 179 ALA 181 -1.15944 +156 GLU 179 LEU 182 -0.46317 +157 SER 180 LEU 182 -1.10641 +158 SER 180 THR 183 -0.43836 +159 ALA 181 THR 183 -1.07816 +160 ALA 181 ALA 184 -0.47667 +161 LEU 182 ALA 184 -1.12534 +162 LEU 182 LEU 185 -0.46789 +163 THR 183 LEU 185 -1.08974 +164 THR 183 GLU 186 -0.43462 +165 ALA 184 GLU 186 -1.13173 +166 ALA 184 THR 187 -0.61941 +167 LEU 185 THR 187 -1.44790 +168 LEU 185 ALA 188 -0.62016 +169 GLU 186 ALA 188 -1.17351 +170 GLU 186 LEU 189 -0.38509 +171 THR 187 LEU 189 -1.04336 +172 ALA 188 LYS 190 -0.68655 +173 ASP 193 ALA 195 -0.99926 +174 ASP 193 ALA 196 -0.40710 +175 LYS 194 ALA 196 -1.23124 +176 LYS 194 ILE 197 -0.61463 +177 ALA 195 ILE 197 -1.35056 +178 ALA 195 GLU 198 -0.78321 +179 ALA 196 GLU 198 -1.32602 +180 ALA 196 ALA 199 -0.50885 +181 ILE 197 ALA 199 -0.95547 +182 ILE 197 LYS 200 -0.52568 +183 GLU 198 LYS 200 -1.29052 +184 GLU 198 MET 201 -0.41425 +185 ALA 199 MET 201 -0.86379 +186 ALA 199 GLN 202 -0.38010 +187 LYS 200 GLN 202 -1.37042 +188 LYS 200 GLU 203 -0.49090 +189 MET 201 GLU 203 -1.19970 +190 MET 201 LEU 204 -0.56621 +191 GLN 202 LEU 204 -1.69119 +192 GLN 202 ALA 205 -0.84879 +193 GLU 203 ALA 205 -1.47647 +194 GLU 203 GLN 206 -0.40258 +195 LEU 204 GLN 206 -0.91042 +196 LEU 204 VAL 207 -0.34996 +197 ALA 205 VAL 207 -0.64817 +198 SER 208 LYS 210 -0.93380 +199 SER 208 LEU 211 -0.42032 +200 GLN 209 LEU 211 -0.96806 +201 GLN 209 MET 212 -0.39705 +202 LYS 210 MET 212 -1.24311 +203 LYS 210 GLU 213 -0.53135 +204 LEU 211 GLU 213 -1.35817 +205 LEU 211 ILE 214 -0.75900 +206 MET 212 ILE 214 -1.36523 +207 MET 212 ALA 215 -0.60099 +208 GLU 213 ALA 215 -0.98770 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.369471475765845 1 + roznica 0.369139291726950 1 + roznica 0.368811602795790 1 + roznica 0.368488656312408 1 + roznica 0.368170687798002 1 + roznica 0.367857920428625 1 + roznica 0.367550564555268 1 + roznica 0.367248817296188 1 + roznica 0.366952862191229 1 + roznica 0.366662868931702 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 THR 183 THR 187 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ALA 196 LYS 200 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 ILE 197 MET 201 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLN 202 GLN 206 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 ALA 205 SER 208 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.070577080147 + VDW energy between peptide-group centers: -392.015052652902 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.45906 + 2 VAL 7 ASN 28 -0.58416 + 3 VAL 7 THR 29 -0.58256 + 4 PRO 9 LYS 27 -0.37028 + 5 LEU 10 ALA 26 -0.40501 + 6 LEU 10 GLN 55 -0.50664 + 7 LEU 10 GLY 56 -0.31176 + 8 SER 11 ILE 25 -0.74926 + 9 SER 11 GLN 55 -0.82606 + 10 LEU 12 THR 23 -0.48821 + 11 LEU 12 LEU 24 -0.42046 + 12 LEU 12 LEU 54 -0.65133 + 13 GLY 13 MET 21 -0.33781 + 14 GLY 13 THR 22 -0.42643 + 15 GLY 13 VAL 53 -0.57104 + 16 ILE 14 MET 21 -0.42997 + 17 GLU 15 GLY 19 -0.47183 + 18 GLU 15 VAL 20 -0.91392 + 19 THR 16 GLY 18 -1.27942 + 20 GLY 19 ARG 60 -0.64459 + 21 VAL 20 LYS 59 -0.42685 + 22 VAL 20 ARG 60 -0.55307 + 23 ALA 26 ASN 28 -0.51953 + 24 PRO 32 ILE 91 -0.36010 + 25 THR 33 ASP 90 -0.46822 + 26 LYS 34 THR 88 -0.32662 + 27 LYS 34 PHE 89 -0.47887 + 28 HIS 35 THR 88 -0.45124 + 29 SER 36 VAL 87 -0.38328 + 30 PHE 39 ARG 219 -0.70912 + 31 SER 40 LEU 220 -0.32969 + 32 THR 41 ARG 80 -0.31048 + 33 THR 41 LEU 220 -0.31834 + 34 GLU 43 ASN 45 -0.77420 + 35 GLU 43 PRO 79 -0.48955 + 36 SER 47 ASP 73 -0.33465 + 37 SER 47 GLY 74 -0.34794 + 38 ALA 48 LEU 72 -0.48646 + 39 VAL 49 THR 223 -0.78015 + 40 SER 50 PHE 70 -0.82823 + 41 ILE 51 GLN 69 -1.06649 + 42 HIS 52 GLY 68 -0.60673 + 43 VAL 53 SER 66 -0.83765 + 44 LEU 54 ASN 64 -0.32817 + 45 LEU 54 LYS 65 -0.53874 + 46 GLN 55 ASN 64 -0.30725 + 47 ARG 60 ALA 62 -0.88667 + 48 ALA 61 ASP 63 -0.92796 + 49 ILE 85 ALA 101 -0.42534 + 50 GLU 86 ALA 101 -0.33168 + 51 PHE 89 HIS 98 -0.40267 + 52 ASP 90 LEU 97 -0.59708 + 53 ILE 91 GLY 95 -0.43239 + 54 ILE 91 ILE 96 -0.45146 + 55 ASP 92 ASP 94 -0.78985 + 56 GLY 95 LYS 115 -0.31564 + 57 ILE 96 ILE 114 -0.35039 + 58 LEU 97 THR 113 -0.59775 + 59 HIS 98 ILE 112 -0.61991 + 60 VAL 99 LYS 111 -0.49352 + 61 SER 100 GLU 109 -0.35891 + 62 SER 100 GLN 110 -0.54122 + 63 LYS 102 GLY 107 -0.44508 + 64 ASP 103 ASN 105 -0.72836 + 65 LYS 115 SER 117 -0.92903 + 66 LEU 120 GLU 124 -0.43258 + 67 ASN 121 ASP 123 -1.06696 + 68 ASN 121 GLU 124 -0.58602 + 69 GLU 122 GLU 124 -1.40220 + 70 GLU 122 ILE 125 -0.58034 + 71 ASP 123 ILE 125 -1.24916 + 72 ASP 123 GLN 126 -0.56622 + 73 GLU 124 GLN 126 -1.60961 + 74 GLU 124 LYS 127 -0.68554 + 75 ILE 125 LYS 127 -1.37931 + 76 ILE 125 MET 128 -0.40119 + 77 GLN 126 MET 128 -1.12750 + 78 GLN 126 VAL 129 -0.61629 + 79 LYS 127 VAL 129 -1.51417 + 80 LYS 127 ARG 130 -0.47952 + 81 MET 128 ARG 130 -0.75264 + 82 MET 128 ASP 131 -0.40734 + 83 VAL 129 ASP 131 -1.03338 + 84 ARG 130 ALA 132 -0.60495 + 85 ARG 130 GLU 133 -0.31920 + 86 ASP 131 GLU 133 -1.47124 + 87 ASP 131 ALA 134 -0.46146 + 88 ALA 132 ALA 134 -0.92811 + 89 ALA 132 ASN 135 -0.53518 + 90 GLU 133 ASN 135 -1.21645 + 91 ASN 135 GLU 137 -1.44561 + 92 ASN 135 ALA 138 -0.56669 + 93 ALA 136 ALA 138 -1.04286 + 94 ALA 136 ASP 139 -0.49476 + 95 GLU 137 ASP 139 -1.49646 + 96 GLU 137 ARG 140 -0.51084 + 97 ALA 138 ARG 140 -1.13731 + 98 ALA 138 LYS 141 -0.55644 + 99 ASP 139 LYS 141 -1.21068 +100 ASP 139 PHE 142 -0.48008 +101 ARG 140 PHE 142 -0.87313 +102 ARG 140 GLU 143 -0.55807 +103 LYS 141 GLU 143 -1.64135 +104 LYS 141 GLU 144 -0.41255 +105 PHE 142 GLU 144 -0.78341 +106 PHE 142 LEU 145 -0.35407 +107 GLU 143 LEU 145 -1.33844 +108 GLU 143 VAL 146 -0.37802 +109 GLU 144 VAL 146 -0.75950 +110 GLU 144 GLN 147 -0.35618 +111 LEU 145 GLN 147 -1.06908 +112 LEU 145 THR 148 -0.39082 +113 VAL 146 THR 148 -0.71463 +114 VAL 146 ARG 149 -0.43923 +115 GLN 147 ARG 149 -1.17570 +116 GLN 147 ASN 150 -0.42668 +117 THR 148 ASN 150 -0.89428 +118 THR 148 GLN 151 -0.32250 +119 ARG 149 GLN 151 -1.37521 +120 ARG 149 GLY 152 -0.45663 +121 ASN 150 GLY 152 -1.04517 +122 ASN 150 ASP 153 -0.37376 +123 GLN 151 ASP 153 -1.17471 +124 GLN 151 HIS 154 -0.60675 +125 GLY 152 HIS 154 -1.78291 +126 GLY 152 LEU 155 -0.85152 +127 ASP 153 LEU 155 -1.41813 +128 ASP 153 LEU 156 -0.63601 +129 HIS 154 LEU 156 -1.11962 +130 HIS 154 HIS 157 -0.56920 +131 LEU 155 HIS 157 -1.01957 +132 LEU 155 SER 158 -0.46770 +133 LEU 156 SER 158 -0.86512 +134 LEU 156 THR 159 -0.46132 +135 HIS 157 THR 159 -0.93277 +136 SER 158 ARG 160 -0.60050 +137 SER 158 LYS 161 -0.43187 +138 THR 159 LYS 161 -1.42281 +139 THR 159 GLN 162 -0.37449 +140 ARG 160 GLN 162 -0.58140 +141 LYS 161 VAL 163 -1.20120 +142 LYS 161 GLU 164 -0.43390 +143 GLN 162 GLU 164 -0.97863 +144 GLN 162 GLU 165 -0.38874 +145 VAL 163 GLU 165 -1.25953 +146 VAL 163 ALA 166 -0.42157 +147 GLU 164 ALA 166 -1.10413 +148 ALA 166 ASP 168 -0.95502 +149 ALA 166 LYS 169 -0.47304 +150 GLY 167 LYS 169 -0.68307 +151 PRO 171 ASP 173 -1.22370 +152 PRO 171 ASP 174 -0.63172 +153 ALA 172 ASP 174 -1.33416 +154 ALA 172 LYS 175 -0.46802 +155 ASP 173 LYS 175 -0.87860 +156 ASP 173 THR 176 -0.30323 +157 ASP 174 THR 176 -0.85669 +158 ASP 174 ALA 177 -0.34665 +159 LYS 175 ALA 177 -0.92977 +160 LYS 175 ILE 178 -0.43675 +161 THR 176 ILE 178 -1.00233 +162 THR 176 GLU 179 -0.37482 +163 ALA 177 GLU 179 -0.94995 +164 ALA 177 SER 180 -0.47345 +165 ILE 178 SER 180 -1.28132 +166 ILE 178 ALA 181 -0.60376 +167 GLU 179 ALA 181 -1.16699 +168 GLU 179 LEU 182 -0.46414 +169 SER 180 LEU 182 -1.09764 +170 SER 180 THR 183 -0.43815 +171 ALA 181 THR 183 -1.07963 +172 ALA 181 ALA 184 -0.47756 +173 LEU 182 ALA 184 -1.12547 +174 LEU 182 LEU 185 -0.46589 +175 THR 183 LEU 185 -1.08185 +176 THR 183 GLU 186 -0.43440 +177 ALA 184 GLU 186 -1.14091 +178 ALA 184 THR 187 -0.62372 +179 LEU 185 THR 187 -1.45678 +180 LEU 185 ALA 188 -0.62771 +181 GLU 186 ALA 188 -1.18531 +182 GLU 186 LEU 189 -0.38636 +183 THR 187 LEU 189 -1.03860 +184 ALA 188 LYS 190 -0.68375 +185 ASP 193 ALA 195 -0.99701 +186 ASP 193 ALA 196 -0.40952 +187 LYS 194 ALA 196 -1.24778 +188 LYS 194 ILE 197 -0.61643 +189 ALA 195 ILE 197 -1.34340 +190 ALA 195 GLU 198 -0.77917 +191 ALA 196 GLU 198 -1.31360 +192 ALA 196 ALA 199 -0.51219 +193 ILE 197 ALA 199 -0.96558 +194 ILE 197 LYS 200 -0.53144 +195 GLU 198 LYS 200 -1.29445 +196 GLU 198 MET 201 -0.41578 +197 ALA 199 MET 201 -0.86053 +198 ALA 199 GLN 202 -0.37801 +199 LYS 200 GLN 202 -1.35856 +200 LYS 200 GLU 203 -0.48846 +201 MET 201 GLU 203 -1.20277 +202 MET 201 LEU 204 -0.56599 +203 GLN 202 LEU 204 -1.69469 +204 GLN 202 ALA 205 -0.84892 +205 GLU 203 ALA 205 -1.46633 +206 GLU 203 GLN 206 -0.40338 +207 LEU 204 GLN 206 -0.91603 +208 LEU 204 VAL 207 -0.34937 +209 ALA 205 VAL 207 -0.64705 +210 SER 208 LYS 210 -0.93416 +211 SER 208 LEU 211 -0.42516 +212 GLN 209 LEU 211 -0.97566 +213 GLN 209 MET 212 -0.40023 +214 LYS 210 MET 212 -1.25330 +215 LYS 210 GLU 213 -0.53184 +216 LEU 211 GLU 213 -1.34799 +217 LEU 211 ILE 214 -0.75835 +218 MET 212 ILE 214 -1.37248 +219 MET 212 ALA 215 -0.59772 +220 GLU 213 ALA 215 -0.98673 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.45906 + 2 VAL 7 ASN 28 -0.58416 + 3 PRO 9 LYS 27 -0.37028 + 4 LEU 10 ALA 26 -0.40501 + 5 LEU 10 GLY 56 -0.31176 + 6 SER 11 ILE 25 -0.74926 + 7 SER 11 GLN 55 -0.82606 + 8 LEU 12 THR 23 -0.48821 + 9 LEU 12 LEU 54 -0.65133 + 10 GLY 13 THR 22 -0.42643 + 11 GLY 13 VAL 53 -0.57104 + 12 ILE 14 MET 21 -0.42997 + 13 GLU 15 VAL 20 -0.91392 + 14 THR 16 GLY 18 -1.27942 + 15 GLY 19 ARG 60 -0.64459 + 16 VAL 20 LYS 59 -0.42685 + 17 ALA 26 ASN 28 -0.51953 + 18 PRO 32 ILE 91 -0.36010 + 19 THR 33 ASP 90 -0.46822 + 20 LYS 34 PHE 89 -0.47887 + 21 HIS 35 THR 88 -0.45124 + 22 SER 36 VAL 87 -0.38328 + 23 PHE 39 ARG 219 -0.70912 + 24 SER 40 LEU 220 -0.32969 + 25 THR 41 ARG 80 -0.31048 + 26 GLU 43 ASN 45 -0.77420 + 27 GLU 43 PRO 79 -0.48955 + 28 SER 47 GLY 74 -0.34794 + 29 ALA 48 LEU 72 -0.48646 + 30 VAL 49 THR 223 -0.78015 + 31 SER 50 PHE 70 -0.82823 + 32 ILE 51 GLN 69 -1.06649 + 33 HIS 52 GLY 68 -0.60673 + 34 VAL 53 SER 66 -0.83765 + 35 LEU 54 LYS 65 -0.53874 + 36 GLN 55 ASN 64 -0.30725 + 37 ARG 60 ALA 62 -0.88667 + 38 ALA 61 ASP 63 -0.92796 + 39 ILE 85 ALA 101 -0.42534 + 40 PHE 89 HIS 98 -0.40267 + 41 ASP 90 LEU 97 -0.59708 + 42 ILE 91 ILE 96 -0.45146 + 43 ASP 92 ASP 94 -0.78985 + 44 GLY 95 LYS 115 -0.31564 + 45 ILE 96 ILE 114 -0.35039 + 46 LEU 97 THR 113 -0.59775 + 47 HIS 98 ILE 112 -0.61991 + 48 VAL 99 LYS 111 -0.49352 + 49 SER 100 GLN 110 -0.54122 + 50 LYS 102 GLY 107 -0.44508 + 51 ASP 103 ASN 105 -0.72836 + 52 LYS 115 SER 117 -0.92903 + 53 LEU 120 GLU 124 -0.43258 + 54 ASN 121 ASP 123 -1.06696 + 55 ASN 121 GLU 124 -0.58602 + 56 GLU 122 GLU 124 -1.40220 + 57 GLU 122 ILE 125 -0.58034 + 58 ASP 123 ILE 125 -1.24916 + 59 ASP 123 GLN 126 -0.56622 + 60 GLU 124 GLN 126 -1.60961 + 61 GLU 124 LYS 127 -0.68554 + 62 ILE 125 LYS 127 -1.37931 + 63 ILE 125 MET 128 -0.40119 + 64 GLN 126 MET 128 -1.12750 + 65 GLN 126 VAL 129 -0.61629 + 66 LYS 127 VAL 129 -1.51417 + 67 LYS 127 ARG 130 -0.47952 + 68 MET 128 ARG 130 -0.75264 + 69 MET 128 ASP 131 -0.40734 + 70 VAL 129 ASP 131 -1.03338 + 71 ARG 130 ALA 132 -0.60495 + 72 ARG 130 GLU 133 -0.31920 + 73 ASP 131 GLU 133 -1.47124 + 74 ASP 131 ALA 134 -0.46146 + 75 ALA 132 ALA 134 -0.92811 + 76 ALA 132 ASN 135 -0.53518 + 77 GLU 133 ASN 135 -1.21645 + 78 ASN 135 GLU 137 -1.44561 + 79 ASN 135 ALA 138 -0.56669 + 80 ALA 136 ALA 138 -1.04286 + 81 ALA 136 ASP 139 -0.49476 + 82 GLU 137 ASP 139 -1.49646 + 83 GLU 137 ARG 140 -0.51084 + 84 ALA 138 ARG 140 -1.13731 + 85 ALA 138 LYS 141 -0.55644 + 86 ASP 139 LYS 141 -1.21068 + 87 ASP 139 PHE 142 -0.48008 + 88 ARG 140 PHE 142 -0.87313 + 89 ARG 140 GLU 143 -0.55807 + 90 LYS 141 GLU 143 -1.64135 + 91 LYS 141 GLU 144 -0.41255 + 92 PHE 142 GLU 144 -0.78341 + 93 PHE 142 LEU 145 -0.35407 + 94 GLU 143 LEU 145 -1.33844 + 95 GLU 143 VAL 146 -0.37802 + 96 GLU 144 VAL 146 -0.75950 + 97 GLU 144 GLN 147 -0.35618 + 98 LEU 145 GLN 147 -1.06908 + 99 LEU 145 THR 148 -0.39082 +100 VAL 146 THR 148 -0.71463 +101 VAL 146 ARG 149 -0.43923 +102 GLN 147 ARG 149 -1.17570 +103 GLN 147 ASN 150 -0.42668 +104 THR 148 ASN 150 -0.89428 +105 THR 148 GLN 151 -0.32250 +106 ARG 149 GLN 151 -1.37521 +107 ARG 149 GLY 152 -0.45663 +108 ASN 150 GLY 152 -1.04517 +109 ASN 150 ASP 153 -0.37376 +110 GLN 151 ASP 153 -1.17471 +111 GLN 151 HIS 154 -0.60675 +112 GLY 152 HIS 154 -1.78291 +113 GLY 152 LEU 155 -0.85152 +114 ASP 153 LEU 155 -1.41813 +115 ASP 153 LEU 156 -0.63601 +116 HIS 154 LEU 156 -1.11962 +117 HIS 154 HIS 157 -0.56920 +118 LEU 155 HIS 157 -1.01957 +119 LEU 155 SER 158 -0.46770 +120 LEU 156 SER 158 -0.86512 +121 LEU 156 THR 159 -0.46132 +122 HIS 157 THR 159 -0.93277 +123 SER 158 ARG 160 -0.60050 +124 SER 158 LYS 161 -0.43187 +125 THR 159 LYS 161 -1.42281 +126 THR 159 GLN 162 -0.37449 +127 ARG 160 GLN 162 -0.58140 +128 LYS 161 VAL 163 -1.20120 +129 LYS 161 GLU 164 -0.43390 +130 GLN 162 GLU 164 -0.97863 +131 GLN 162 GLU 165 -0.38874 +132 VAL 163 GLU 165 -1.25953 +133 VAL 163 ALA 166 -0.42157 +134 GLU 164 ALA 166 -1.10413 +135 ALA 166 ASP 168 -0.95502 +136 ALA 166 LYS 169 -0.47304 +137 GLY 167 LYS 169 -0.68307 +138 PRO 171 ASP 173 -1.22370 +139 PRO 171 ASP 174 -0.63172 +140 ALA 172 ASP 174 -1.33416 +141 ALA 172 LYS 175 -0.46802 +142 ASP 173 LYS 175 -0.87860 +143 ASP 173 THR 176 -0.30323 +144 ASP 174 THR 176 -0.85669 +145 ASP 174 ALA 177 -0.34665 +146 LYS 175 ALA 177 -0.92977 +147 LYS 175 ILE 178 -0.43675 +148 THR 176 ILE 178 -1.00233 +149 THR 176 GLU 179 -0.37482 +150 ALA 177 GLU 179 -0.94995 +151 ALA 177 SER 180 -0.47345 +152 ILE 178 SER 180 -1.28132 +153 ILE 178 ALA 181 -0.60376 +154 GLU 179 ALA 181 -1.16699 +155 GLU 179 LEU 182 -0.46414 +156 SER 180 LEU 182 -1.09764 +157 SER 180 THR 183 -0.43815 +158 ALA 181 THR 183 -1.07963 +159 ALA 181 ALA 184 -0.47756 +160 LEU 182 ALA 184 -1.12547 +161 LEU 182 LEU 185 -0.46589 +162 THR 183 LEU 185 -1.08185 +163 THR 183 GLU 186 -0.43440 +164 ALA 184 GLU 186 -1.14091 +165 ALA 184 THR 187 -0.62372 +166 LEU 185 THR 187 -1.45678 +167 LEU 185 ALA 188 -0.62771 +168 GLU 186 ALA 188 -1.18531 +169 GLU 186 LEU 189 -0.38636 +170 THR 187 LEU 189 -1.03860 +171 ALA 188 LYS 190 -0.68375 +172 ASP 193 ALA 195 -0.99701 +173 ASP 193 ALA 196 -0.40952 +174 LYS 194 ALA 196 -1.24778 +175 LYS 194 ILE 197 -0.61643 +176 ALA 195 ILE 197 -1.34340 +177 ALA 195 GLU 198 -0.77917 +178 ALA 196 GLU 198 -1.31360 +179 ALA 196 ALA 199 -0.51219 +180 ILE 197 ALA 199 -0.96558 +181 ILE 197 LYS 200 -0.53144 +182 GLU 198 LYS 200 -1.29445 +183 GLU 198 MET 201 -0.41578 +184 ALA 199 MET 201 -0.86053 +185 ALA 199 GLN 202 -0.37801 +186 LYS 200 GLN 202 -1.35856 +187 LYS 200 GLU 203 -0.48846 +188 MET 201 GLU 203 -1.20277 +189 MET 201 LEU 204 -0.56599 +190 GLN 202 LEU 204 -1.69469 +191 GLN 202 ALA 205 -0.84892 +192 GLU 203 ALA 205 -1.46633 +193 GLU 203 GLN 206 -0.40338 +194 LEU 204 GLN 206 -0.91603 +195 LEU 204 VAL 207 -0.34937 +196 ALA 205 VAL 207 -0.64705 +197 SER 208 LYS 210 -0.93416 +198 SER 208 LEU 211 -0.42516 +199 GLN 209 LEU 211 -0.97566 +200 GLN 209 MET 212 -0.40023 +201 LYS 210 MET 212 -1.25330 +202 LYS 210 GLU 213 -0.53184 +203 LEU 211 GLU 213 -1.34799 +204 LEU 211 ILE 214 -0.75835 +205 MET 212 ILE 214 -1.37248 +206 MET 212 ALA 215 -0.59772 +207 GLU 213 ALA 215 -0.98673 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.366379053946607 1 + roznica 0.366101497755658 1 + roznica 0.365830327715117 1 + roznica 0.365565657194791 1 + roznica 0.365307585777562 1 + roznica 0.365056199573357 1 + roznica 0.364811571623060 1 + roznica 0.364573762414948 1 + roznica 0.364342820483197 1 + roznica 0.364118783106557 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.988695238443 + VDW energy between peptide-group centers: -392.232954280826 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.45140 + 2 VAL 7 ASN 28 -0.58386 + 3 VAL 7 THR 29 -0.57772 + 4 PRO 9 LYS 27 -0.37010 + 5 LEU 10 ALA 26 -0.40120 + 6 LEU 10 GLN 55 -0.50481 + 7 LEU 10 GLY 56 -0.31239 + 8 SER 11 ILE 25 -0.75175 + 9 SER 11 GLN 55 -0.82278 + 10 LEU 12 THR 23 -0.48838 + 11 LEU 12 LEU 24 -0.42153 + 12 LEU 12 LEU 54 -0.64730 + 13 GLY 13 MET 21 -0.33787 + 14 GLY 13 THR 22 -0.42833 + 15 GLY 13 VAL 53 -0.57466 + 16 ILE 14 MET 21 -0.43155 + 17 GLU 15 GLY 19 -0.47013 + 18 GLU 15 VAL 20 -0.92746 + 19 THR 16 GLY 18 -1.26469 + 20 GLY 19 ARG 60 -0.64050 + 21 VAL 20 LYS 59 -0.42238 + 22 VAL 20 ARG 60 -0.54930 + 23 ALA 26 ASN 28 -0.51738 + 24 PRO 32 ILE 91 -0.35915 + 25 THR 33 ASP 90 -0.46753 + 26 LYS 34 THR 88 -0.32710 + 27 LYS 34 PHE 89 -0.48422 + 28 HIS 35 THR 88 -0.45248 + 29 SER 36 VAL 87 -0.37977 + 30 PHE 39 ARG 219 -0.69938 + 31 SER 40 LEU 220 -0.33155 + 32 THR 41 ARG 80 -0.31122 + 33 THR 41 LEU 220 -0.31483 + 34 GLU 43 ASN 45 -0.78432 + 35 GLU 43 PRO 79 -0.46839 + 36 SER 47 ASP 73 -0.33606 + 37 SER 47 GLY 74 -0.34397 + 38 ALA 48 LEU 72 -0.48909 + 39 VAL 49 THR 223 -0.77215 + 40 SER 50 PHE 70 -0.83781 + 41 ILE 51 GLN 69 -1.07140 + 42 HIS 52 GLY 68 -0.60159 + 43 VAL 53 SER 66 -0.83447 + 44 LEU 54 ASN 64 -0.32903 + 45 LEU 54 LYS 65 -0.53723 + 46 GLN 55 ASN 64 -0.30688 + 47 ARG 60 ALA 62 -0.88073 + 48 ALA 61 ASP 63 -0.92965 + 49 ILE 85 ALA 101 -0.42380 + 50 GLU 86 ALA 101 -0.33086 + 51 PHE 89 HIS 98 -0.40003 + 52 ASP 90 LEU 97 -0.59715 + 53 ILE 91 GLY 95 -0.43121 + 54 ILE 91 ILE 96 -0.45113 + 55 ASP 92 ASP 94 -0.78463 + 56 GLY 95 LYS 115 -0.31875 + 57 ILE 96 ILE 114 -0.35150 + 58 LEU 97 THR 113 -0.59697 + 59 HIS 98 ILE 112 -0.62086 + 60 VAL 99 LYS 111 -0.49607 + 61 SER 100 GLU 109 -0.35559 + 62 SER 100 GLN 110 -0.53573 + 63 LYS 102 GLY 107 -0.44252 + 64 ASP 103 ASN 105 -0.72904 + 65 LYS 115 SER 117 -0.93670 + 66 LEU 120 GLU 124 -0.42927 + 67 ASN 121 ASP 123 -1.05703 + 68 ASN 121 GLU 124 -0.57013 + 69 GLU 122 GLU 124 -1.35669 + 70 GLU 122 ILE 125 -0.57972 + 71 ASP 123 ILE 125 -1.28854 + 72 ASP 123 GLN 126 -0.57964 + 73 GLU 124 GLN 126 -1.63097 + 74 GLU 124 LYS 127 -0.68794 + 75 ILE 125 LYS 127 -1.34373 + 76 ILE 125 MET 128 -0.39709 + 77 GLN 126 MET 128 -1.11681 + 78 GLN 126 VAL 129 -0.60789 + 79 LYS 127 VAL 129 -1.49849 + 80 LYS 127 ARG 130 -0.48027 + 81 MET 128 ARG 130 -0.76014 + 82 MET 128 ASP 131 -0.41112 + 83 VAL 129 ASP 131 -1.03090 + 84 ARG 130 ALA 132 -0.62365 + 85 ARG 130 GLU 133 -0.32718 + 86 ASP 131 GLU 133 -1.46946 + 87 ASP 131 ALA 134 -0.46090 + 88 ALA 132 ALA 134 -0.92223 + 89 ALA 132 ASN 135 -0.51998 + 90 GLU 133 ASN 135 -1.17267 + 91 ASN 135 GLU 137 -1.46505 + 92 ASN 135 ALA 138 -0.57386 + 93 ALA 136 ALA 138 -1.03838 + 94 ALA 136 ASP 139 -0.48843 + 95 GLU 137 ASP 139 -1.45218 + 96 GLU 137 ARG 140 -0.49812 + 97 ALA 138 ARG 140 -1.12687 + 98 ALA 138 LYS 141 -0.55091 + 99 ASP 139 LYS 141 -1.21654 +100 ASP 139 PHE 142 -0.49482 +101 ARG 140 PHE 142 -0.89654 +102 ARG 140 GLU 143 -0.56908 +103 LYS 141 GLU 143 -1.65495 +104 LYS 141 GLU 144 -0.41179 +105 PHE 142 GLU 144 -0.77748 +106 PHE 142 LEU 145 -0.35008 +107 GLU 143 LEU 145 -1.30840 +108 GLU 143 VAL 146 -0.37253 +109 GLU 144 VAL 146 -0.76743 +110 GLU 144 GLN 147 -0.35654 +111 LEU 145 GLN 147 -1.07234 +112 LEU 145 THR 148 -0.39894 +113 VAL 146 THR 148 -0.72709 +114 VAL 146 ARG 149 -0.44292 +115 GLN 147 ARG 149 -1.18226 +116 GLN 147 ASN 150 -0.42329 +117 THR 148 ASN 150 -0.88260 +118 THR 148 GLN 151 -0.31874 +119 ARG 149 GLN 151 -1.34120 +120 ARG 149 GLY 152 -0.45021 +121 ASN 150 GLY 152 -1.05492 +122 ASN 150 ASP 153 -0.37985 +123 GLN 151 ASP 153 -1.19387 +124 GLN 151 HIS 154 -0.61270 +125 GLY 152 HIS 154 -1.78713 +126 GLY 152 LEU 155 -0.85328 +127 ASP 153 LEU 155 -1.42276 +128 ASP 153 LEU 156 -0.63455 +129 HIS 154 LEU 156 -1.12277 +130 HIS 154 HIS 157 -0.57051 +131 LEU 155 HIS 157 -1.02888 +132 LEU 155 SER 158 -0.47044 +133 LEU 156 SER 158 -0.86634 +134 LEU 156 THR 159 -0.45944 +135 HIS 157 THR 159 -0.93566 +136 SER 158 ARG 160 -0.61361 +137 SER 158 LYS 161 -0.43836 +138 THR 159 LYS 161 -1.42232 +139 THR 159 GLN 162 -0.37645 +140 ARG 160 GLN 162 -0.58679 +141 LYS 161 VAL 163 -1.17731 +142 LYS 161 GLU 164 -0.43365 +143 GLN 162 GLU 164 -0.99469 +144 GLN 162 GLU 165 -0.39463 +145 VAL 163 GLU 165 -1.27025 +146 VAL 163 ALA 166 -0.42328 +147 GLU 164 ALA 166 -1.08398 +148 ALA 166 ASP 168 -0.93913 +149 ALA 166 LYS 169 -0.47108 +150 GLY 167 LYS 169 -0.68442 +151 PRO 171 ASP 173 -1.22302 +152 PRO 171 ASP 174 -0.63444 +153 ALA 172 ASP 174 -1.34037 +154 ALA 172 LYS 175 -0.46986 +155 ASP 173 LYS 175 -0.87908 +156 ASP 173 THR 176 -0.30424 +157 ASP 174 THR 176 -0.85970 +158 ASP 174 ALA 177 -0.34819 +159 LYS 175 ALA 177 -0.93794 +160 LYS 175 ILE 178 -0.43784 +161 THR 176 ILE 178 -1.00260 +162 THR 176 GLU 179 -0.37594 +163 ALA 177 GLU 179 -0.95465 +164 ALA 177 SER 180 -0.47211 +165 ILE 178 SER 180 -1.27479 +166 ILE 178 ALA 181 -0.60354 +167 GLU 179 ALA 181 -1.17048 +168 GLU 179 LEU 182 -0.46396 +169 SER 180 LEU 182 -1.08670 +170 SER 180 THR 183 -0.43775 +171 ALA 181 THR 183 -1.08319 +172 ALA 181 ALA 184 -0.47905 +173 LEU 182 ALA 184 -1.12749 +174 LEU 182 LEU 185 -0.46427 +175 THR 183 LEU 185 -1.07420 +176 THR 183 GLU 186 -0.43442 +177 ALA 184 GLU 186 -1.15044 +178 ALA 184 THR 187 -0.62759 +179 LEU 185 THR 187 -1.46575 +180 LEU 185 ALA 188 -0.63582 +181 GLU 186 ALA 188 -1.19655 +182 GLU 186 LEU 189 -0.38730 +183 THR 187 LEU 189 -1.03584 +184 ALA 188 LYS 190 -0.68063 +185 ASP 193 ALA 195 -0.99574 +186 ASP 193 ALA 196 -0.41137 +187 LYS 194 ALA 196 -1.25960 +188 LYS 194 ILE 197 -0.61758 +189 ALA 195 ILE 197 -1.33613 +190 ALA 195 GLU 198 -0.77677 +191 ALA 196 GLU 198 -1.30734 +192 ALA 196 ALA 199 -0.51657 +193 ILE 197 ALA 199 -0.97517 +194 ILE 197 LYS 200 -0.53600 +195 GLU 198 LYS 200 -1.29486 +196 GLU 198 MET 201 -0.41672 +197 ALA 199 MET 201 -0.85767 +198 ALA 199 GLN 202 -0.37652 +199 LYS 200 GLN 202 -1.35417 +200 LYS 200 GLU 203 -0.48723 +201 MET 201 GLU 203 -1.20445 +202 MET 201 LEU 204 -0.56588 +203 GLN 202 LEU 204 -1.69294 +204 GLN 202 ALA 205 -0.84704 +205 GLU 203 ALA 205 -1.45292 +206 GLU 203 GLN 206 -0.40373 +207 LEU 204 GLN 206 -0.91881 +208 LEU 204 VAL 207 -0.34876 +209 ALA 205 VAL 207 -0.64587 +210 SER 208 LYS 210 -0.93902 +211 SER 208 LEU 211 -0.43076 +212 GLN 209 LEU 211 -0.98045 +213 GLN 209 MET 212 -0.40312 +214 LYS 210 MET 212 -1.26328 +215 LYS 210 GLU 213 -0.53192 +216 LEU 211 GLU 213 -1.33874 +217 LEU 211 ILE 214 -0.75842 +218 MET 212 ILE 214 -1.37879 +219 MET 212 ALA 215 -0.59444 +220 GLU 213 ALA 215 -0.98586 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.45140 + 2 VAL 7 ASN 28 -0.58386 + 3 PRO 9 LYS 27 -0.37010 + 4 LEU 10 ALA 26 -0.40120 + 5 LEU 10 GLY 56 -0.31239 + 6 SER 11 ILE 25 -0.75175 + 7 SER 11 GLN 55 -0.82278 + 8 LEU 12 THR 23 -0.48838 + 9 LEU 12 LEU 54 -0.64730 + 10 GLY 13 THR 22 -0.42833 + 11 GLY 13 VAL 53 -0.57466 + 12 ILE 14 MET 21 -0.43155 + 13 GLU 15 VAL 20 -0.92746 + 14 THR 16 GLY 18 -1.26469 + 15 GLY 19 ARG 60 -0.64050 + 16 VAL 20 LYS 59 -0.42238 + 17 ALA 26 ASN 28 -0.51738 + 18 PRO 32 ILE 91 -0.35915 + 19 THR 33 ASP 90 -0.46753 + 20 LYS 34 PHE 89 -0.48422 + 21 HIS 35 THR 88 -0.45248 + 22 SER 36 VAL 87 -0.37977 + 23 PHE 39 ARG 219 -0.69938 + 24 SER 40 LEU 220 -0.33155 + 25 THR 41 ARG 80 -0.31122 + 26 GLU 43 ASN 45 -0.78432 + 27 GLU 43 PRO 79 -0.46839 + 28 SER 47 GLY 74 -0.34397 + 29 ALA 48 LEU 72 -0.48909 + 30 VAL 49 THR 223 -0.77215 + 31 SER 50 PHE 70 -0.83781 + 32 ILE 51 GLN 69 -1.07140 + 33 HIS 52 GLY 68 -0.60159 + 34 VAL 53 SER 66 -0.83447 + 35 LEU 54 LYS 65 -0.53723 + 36 GLN 55 ASN 64 -0.30688 + 37 ARG 60 ALA 62 -0.88073 + 38 ALA 61 ASP 63 -0.92965 + 39 ILE 85 ALA 101 -0.42380 + 40 PHE 89 HIS 98 -0.40003 + 41 ASP 90 LEU 97 -0.59715 + 42 ILE 91 ILE 96 -0.45113 + 43 ASP 92 ASP 94 -0.78463 + 44 GLY 95 LYS 115 -0.31875 + 45 ILE 96 ILE 114 -0.35150 + 46 LEU 97 THR 113 -0.59697 + 47 HIS 98 ILE 112 -0.62086 + 48 VAL 99 LYS 111 -0.49607 + 49 SER 100 GLN 110 -0.53573 + 50 LYS 102 GLY 107 -0.44252 + 51 ASP 103 ASN 105 -0.72904 + 52 LYS 115 SER 117 -0.93670 + 53 LEU 120 GLU 124 -0.42927 + 54 ASN 121 ASP 123 -1.05703 + 55 ASN 121 GLU 124 -0.57013 + 56 GLU 122 GLU 124 -1.35669 + 57 GLU 122 ILE 125 -0.57972 + 58 ASP 123 ILE 125 -1.28854 + 59 ASP 123 GLN 126 -0.57964 + 60 GLU 124 GLN 126 -1.63097 + 61 GLU 124 LYS 127 -0.68794 + 62 ILE 125 LYS 127 -1.34373 + 63 ILE 125 MET 128 -0.39709 + 64 GLN 126 MET 128 -1.11681 + 65 GLN 126 VAL 129 -0.60789 + 66 LYS 127 VAL 129 -1.49849 + 67 LYS 127 ARG 130 -0.48027 + 68 MET 128 ARG 130 -0.76014 + 69 MET 128 ASP 131 -0.41112 + 70 VAL 129 ASP 131 -1.03090 + 71 ARG 130 ALA 132 -0.62365 + 72 ARG 130 GLU 133 -0.32718 + 73 ASP 131 GLU 133 -1.46946 + 74 ASP 131 ALA 134 -0.46090 + 75 ALA 132 ALA 134 -0.92223 + 76 ALA 132 ASN 135 -0.51998 + 77 GLU 133 ASN 135 -1.17267 + 78 ASN 135 GLU 137 -1.46505 + 79 ASN 135 ALA 138 -0.57386 + 80 ALA 136 ALA 138 -1.03838 + 81 ALA 136 ASP 139 -0.48843 + 82 GLU 137 ASP 139 -1.45218 + 83 GLU 137 ARG 140 -0.49812 + 84 ALA 138 ARG 140 -1.12687 + 85 ALA 138 LYS 141 -0.55091 + 86 ASP 139 LYS 141 -1.21654 + 87 ASP 139 PHE 142 -0.49482 + 88 ARG 140 PHE 142 -0.89654 + 89 ARG 140 GLU 143 -0.56908 + 90 LYS 141 GLU 143 -1.65495 + 91 LYS 141 GLU 144 -0.41179 + 92 PHE 142 GLU 144 -0.77748 + 93 PHE 142 LEU 145 -0.35008 + 94 GLU 143 LEU 145 -1.30840 + 95 GLU 143 VAL 146 -0.37253 + 96 GLU 144 VAL 146 -0.76743 + 97 GLU 144 GLN 147 -0.35654 + 98 LEU 145 GLN 147 -1.07234 + 99 LEU 145 THR 148 -0.39894 +100 VAL 146 THR 148 -0.72709 +101 VAL 146 ARG 149 -0.44292 +102 GLN 147 ARG 149 -1.18226 +103 GLN 147 ASN 150 -0.42329 +104 THR 148 ASN 150 -0.88260 +105 THR 148 GLN 151 -0.31874 +106 ARG 149 GLN 151 -1.34120 +107 ARG 149 GLY 152 -0.45021 +108 ASN 150 GLY 152 -1.05492 +109 ASN 150 ASP 153 -0.37985 +110 GLN 151 ASP 153 -1.19387 +111 GLN 151 HIS 154 -0.61270 +112 GLY 152 HIS 154 -1.78713 +113 GLY 152 LEU 155 -0.85328 +114 ASP 153 LEU 155 -1.42276 +115 ASP 153 LEU 156 -0.63455 +116 HIS 154 LEU 156 -1.12277 +117 HIS 154 HIS 157 -0.57051 +118 LEU 155 HIS 157 -1.02888 +119 LEU 155 SER 158 -0.47044 +120 LEU 156 SER 158 -0.86634 +121 LEU 156 THR 159 -0.45944 +122 HIS 157 THR 159 -0.93566 +123 SER 158 ARG 160 -0.61361 +124 SER 158 LYS 161 -0.43836 +125 THR 159 LYS 161 -1.42232 +126 THR 159 GLN 162 -0.37645 +127 ARG 160 GLN 162 -0.58679 +128 LYS 161 VAL 163 -1.17731 +129 LYS 161 GLU 164 -0.43365 +130 GLN 162 GLU 164 -0.99469 +131 GLN 162 GLU 165 -0.39463 +132 VAL 163 GLU 165 -1.27025 +133 VAL 163 ALA 166 -0.42328 +134 GLU 164 ALA 166 -1.08398 +135 ALA 166 ASP 168 -0.93913 +136 ALA 166 LYS 169 -0.47108 +137 GLY 167 LYS 169 -0.68442 +138 PRO 171 ASP 173 -1.22302 +139 PRO 171 ASP 174 -0.63444 +140 ALA 172 ASP 174 -1.34037 +141 ALA 172 LYS 175 -0.46986 +142 ASP 173 LYS 175 -0.87908 +143 ASP 173 THR 176 -0.30424 +144 ASP 174 THR 176 -0.85970 +145 ASP 174 ALA 177 -0.34819 +146 LYS 175 ALA 177 -0.93794 +147 LYS 175 ILE 178 -0.43784 +148 THR 176 ILE 178 -1.00260 +149 THR 176 GLU 179 -0.37594 +150 ALA 177 GLU 179 -0.95465 +151 ALA 177 SER 180 -0.47211 +152 ILE 178 SER 180 -1.27479 +153 ILE 178 ALA 181 -0.60354 +154 GLU 179 ALA 181 -1.17048 +155 GLU 179 LEU 182 -0.46396 +156 SER 180 LEU 182 -1.08670 +157 SER 180 THR 183 -0.43775 +158 ALA 181 THR 183 -1.08319 +159 ALA 181 ALA 184 -0.47905 +160 LEU 182 ALA 184 -1.12749 +161 LEU 182 LEU 185 -0.46427 +162 THR 183 LEU 185 -1.07420 +163 THR 183 GLU 186 -0.43442 +164 ALA 184 GLU 186 -1.15044 +165 ALA 184 THR 187 -0.62759 +166 LEU 185 THR 187 -1.46575 +167 LEU 185 ALA 188 -0.63582 +168 GLU 186 ALA 188 -1.19655 +169 GLU 186 LEU 189 -0.38730 +170 THR 187 LEU 189 -1.03584 +171 ALA 188 LYS 190 -0.68063 +172 ASP 193 ALA 195 -0.99574 +173 ASP 193 ALA 196 -0.41137 +174 LYS 194 ALA 196 -1.25960 +175 LYS 194 ILE 197 -0.61758 +176 ALA 195 ILE 197 -1.33613 +177 ALA 195 GLU 198 -0.77677 +178 ALA 196 GLU 198 -1.30734 +179 ALA 196 ALA 199 -0.51657 +180 ILE 197 ALA 199 -0.97517 +181 ILE 197 LYS 200 -0.53600 +182 GLU 198 LYS 200 -1.29486 +183 GLU 198 MET 201 -0.41672 +184 ALA 199 MET 201 -0.85767 +185 ALA 199 GLN 202 -0.37652 +186 LYS 200 GLN 202 -1.35417 +187 LYS 200 GLU 203 -0.48723 +188 MET 201 GLU 203 -1.20445 +189 MET 201 LEU 204 -0.56588 +190 GLN 202 LEU 204 -1.69294 +191 GLN 202 ALA 205 -0.84704 +192 GLU 203 ALA 205 -1.45292 +193 GLU 203 GLN 206 -0.40373 +194 LEU 204 GLN 206 -0.91881 +195 LEU 204 VAL 207 -0.34876 +196 ALA 205 VAL 207 -0.64587 +197 SER 208 LYS 210 -0.93902 +198 SER 208 LEU 211 -0.43076 +199 GLN 209 LEU 211 -0.98045 +200 GLN 209 MET 212 -0.40312 +201 LYS 210 MET 212 -1.26328 +202 LYS 210 GLU 213 -0.53192 +203 LEU 211 GLU 213 -1.33874 +204 LEU 211 ILE 214 -0.75842 +205 MET 212 ILE 214 -1.37879 +206 MET 212 ALA 215 -0.59444 +207 GLU 213 ALA 215 -0.98586 +Helix 1 121 132 +Helix 2 135 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 133 + helix 136 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.363901693731076 1 + roznica 0.363691552825088 1 + roznica 0.363488368877017 1 + roznica 0.363292142731176 1 + roznica 0.363102868668402 1 + roznica 0.362920535548677 1 + roznica 0.362745127999101 1 + roznica 0.362576627627544 1 + roznica 0.362415014294101 1 + roznica 0.362260267353709 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.927926485787 + VDW energy between peptide-group centers: -392.434240915430 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.44409 + 2 VAL 7 ASN 28 -0.58207 + 3 VAL 7 THR 29 -0.57301 + 4 PRO 9 LYS 27 -0.36949 + 5 LEU 10 ALA 26 -0.39782 + 6 LEU 10 GLN 55 -0.50220 + 7 LEU 10 GLY 56 -0.31212 + 8 SER 11 ILE 25 -0.75292 + 9 SER 11 GLN 55 -0.81940 + 10 LEU 12 THR 23 -0.48861 + 11 LEU 12 LEU 24 -0.42183 + 12 LEU 12 LEU 54 -0.64352 + 13 GLY 13 MET 21 -0.33949 + 14 GLY 13 THR 22 -0.43186 + 15 GLY 13 VAL 53 -0.57754 + 16 ILE 14 MET 21 -0.43434 + 17 GLU 15 GLY 19 -0.46731 + 18 GLU 15 VAL 20 -0.93840 + 19 THR 16 GLY 18 -1.24478 + 20 GLY 19 ARG 60 -0.63681 + 21 VAL 20 LYS 59 -0.41948 + 22 VAL 20 ARG 60 -0.54657 + 23 ALA 26 ASN 28 -0.51521 + 24 PRO 32 ILE 91 -0.35778 + 25 THR 33 ASP 90 -0.46776 + 26 LYS 34 THR 88 -0.32728 + 27 LYS 34 PHE 89 -0.48875 + 28 HIS 35 THR 88 -0.45352 + 29 SER 36 VAL 87 -0.37585 + 30 PHE 39 ARG 219 -0.68996 + 31 SER 40 LEU 220 -0.33419 + 32 THR 41 ARG 80 -0.31210 + 33 THR 41 LEU 220 -0.31203 + 34 GLU 43 ASN 45 -0.79255 + 35 GLU 43 PRO 79 -0.45386 + 36 SER 47 ASP 73 -0.33725 + 37 SER 47 GLY 74 -0.34011 + 38 ALA 48 LEU 72 -0.49069 + 39 VAL 49 THR 223 -0.76431 + 40 SER 50 PHE 70 -0.84715 + 41 ILE 51 GLN 69 -1.07412 + 42 HIS 52 GLY 68 -0.59696 + 43 VAL 53 SER 66 -0.83129 + 44 LEU 54 ASN 64 -0.32978 + 45 LEU 54 LYS 65 -0.53578 + 46 GLN 55 ASN 64 -0.30687 + 47 ARG 60 ALA 62 -0.87719 + 48 ALA 61 ASP 63 -0.93141 + 49 ILE 85 ALA 101 -0.42139 + 50 GLU 86 ALA 101 -0.32985 + 51 PHE 89 HIS 98 -0.39782 + 52 ASP 90 LEU 97 -0.59739 + 53 ILE 91 GLY 95 -0.43088 + 54 ILE 91 ILE 96 -0.45024 + 55 ASP 92 ASP 94 -0.78069 + 56 GLY 95 LYS 115 -0.32172 + 57 ILE 96 ILE 114 -0.35286 + 58 LEU 97 THR 113 -0.59658 + 59 HIS 98 ILE 112 -0.62282 + 60 VAL 99 LYS 111 -0.49804 + 61 SER 100 GLU 109 -0.35184 + 62 SER 100 GLN 110 -0.53286 + 63 LYS 102 GLY 107 -0.43852 + 64 ASP 103 ASN 105 -0.72810 + 65 LYS 115 SER 117 -0.94379 + 66 LEU 120 GLU 124 -0.42727 + 67 ASN 121 ASP 123 -1.04861 + 68 ASN 121 GLU 124 -0.56017 + 69 GLU 122 GLU 124 -1.32793 + 70 GLU 122 ILE 125 -0.58102 + 71 ASP 123 ILE 125 -1.31679 + 72 ASP 123 GLN 126 -0.59068 + 73 GLU 124 GLN 126 -1.64674 + 74 GLU 124 LYS 127 -0.69120 + 75 ILE 125 LYS 127 -1.31575 + 76 ILE 125 MET 128 -0.39381 + 77 GLN 126 MET 128 -1.11160 + 78 GLN 126 VAL 129 -0.60027 + 79 LYS 127 VAL 129 -1.47541 + 80 LYS 127 ARG 130 -0.47951 + 81 MET 128 ARG 130 -0.76509 + 82 MET 128 ASP 131 -0.41481 + 83 VAL 129 ASP 131 -1.03318 + 84 VAL 129 ALA 132 -0.30227 + 85 ARG 130 ALA 132 -0.63934 + 86 ARG 130 GLU 133 -0.33326 + 87 ASP 131 GLU 133 -1.46084 + 88 ASP 131 ALA 134 -0.45950 + 89 ALA 132 ALA 134 -0.91391 + 90 ALA 132 ASN 135 -0.50857 + 91 GLU 133 ASN 135 -1.14614 + 92 ASN 135 GLU 137 -1.47598 + 93 ASN 135 ALA 138 -0.57837 + 94 ALA 136 ALA 138 -1.03814 + 95 ALA 136 ASP 139 -0.48351 + 96 GLU 137 ASP 139 -1.42109 + 97 GLU 137 ARG 140 -0.48848 + 98 ALA 138 ARG 140 -1.12032 + 99 ALA 138 LYS 141 -0.54731 +100 ASP 139 LYS 141 -1.22412 +101 ASP 139 PHE 142 -0.50767 +102 ARG 140 PHE 142 -0.91780 +103 ARG 140 GLU 143 -0.57813 +104 LYS 141 GLU 143 -1.65576 +105 LYS 141 GLU 144 -0.41061 +106 PHE 142 GLU 144 -0.77507 +107 PHE 142 LEU 145 -0.34664 +108 GLU 143 LEU 145 -1.28300 +109 GLU 143 VAL 146 -0.36841 +110 GLU 144 VAL 146 -0.77415 +111 GLU 144 GLN 147 -0.35698 +112 LEU 145 GLN 147 -1.07753 +113 LEU 145 THR 148 -0.40719 +114 VAL 146 THR 148 -0.73937 +115 VAL 146 ARG 149 -0.44624 +116 GLN 147 ARG 149 -1.18664 +117 GLN 147 ASN 150 -0.41979 +118 THR 148 ASN 150 -0.86902 +119 THR 148 GLN 151 -0.31485 +120 ARG 149 GLN 151 -1.31154 +121 ARG 149 GLY 152 -0.44444 +122 ASN 150 GLY 152 -1.05943 +123 ASN 150 ASP 153 -0.38524 +124 GLN 151 ASP 153 -1.20754 +125 GLN 151 HIS 154 -0.61793 +126 GLY 152 HIS 154 -1.79519 +127 GLY 152 LEU 155 -0.85592 +128 ASP 153 LEU 155 -1.42326 +129 ASP 153 LEU 156 -0.63300 +130 HIS 154 LEU 156 -1.12691 +131 HIS 154 HIS 157 -0.57161 +132 LEU 155 HIS 157 -1.03695 +133 LEU 155 SER 158 -0.47307 +134 LEU 156 SER 158 -0.86775 +135 LEU 156 THR 159 -0.45864 +136 HIS 157 THR 159 -0.93866 +137 SER 158 ARG 160 -0.62276 +138 SER 158 LYS 161 -0.44203 +139 THR 159 LYS 161 -1.41734 +140 THR 159 GLN 162 -0.37777 +141 ARG 160 GLN 162 -0.59218 +142 LYS 161 VAL 163 -1.16420 +143 LYS 161 GLU 164 -0.43520 +144 GLN 162 GLU 164 -1.00864 +145 GLN 162 GLU 165 -0.39950 +146 VAL 163 GLU 165 -1.27913 +147 VAL 163 ALA 166 -0.42518 +148 GLU 164 ALA 166 -1.06991 +149 ALA 166 ASP 168 -0.92317 +150 ALA 166 LYS 169 -0.46820 +151 GLY 167 LYS 169 -0.68546 +152 PRO 171 ASP 173 -1.22170 +153 PRO 171 ASP 174 -0.63672 +154 ALA 172 ASP 174 -1.33882 +155 ALA 172 LYS 175 -0.47119 +156 ASP 173 LYS 175 -0.88101 +157 ASP 173 THR 176 -0.30459 +158 ASP 174 THR 176 -0.85996 +159 ASP 174 ALA 177 -0.34938 +160 LYS 175 ALA 177 -0.94669 +161 LYS 175 ILE 178 -0.43852 +162 THR 176 ILE 178 -1.00175 +163 THR 176 GLU 179 -0.37751 +164 ALA 177 GLU 179 -0.96166 +165 ALA 177 SER 180 -0.47239 +166 ILE 178 SER 180 -1.27092 +167 ILE 178 ALA 181 -0.60338 +168 GLU 179 ALA 181 -1.17160 +169 GLU 179 LEU 182 -0.46294 +170 SER 180 LEU 182 -1.07545 +171 SER 180 THR 183 -0.43710 +172 ALA 181 THR 183 -1.08891 +173 ALA 181 ALA 184 -0.48109 +174 LEU 182 ALA 184 -1.13095 +175 LEU 182 LEU 185 -0.46318 +176 THR 183 LEU 185 -1.06845 +177 THR 183 GLU 186 -0.43459 +178 ALA 184 GLU 186 -1.15755 +179 ALA 184 THR 187 -0.63089 +180 LEU 185 THR 187 -1.47526 +181 LEU 185 ALA 188 -0.64427 +182 GLU 186 ALA 188 -1.20749 +183 GLU 186 LEU 189 -0.38816 +184 THR 187 LEU 189 -1.03443 +185 ALA 188 LYS 190 -0.67736 +186 ASP 193 ALA 195 -0.99518 +187 ASP 193 ALA 196 -0.41250 +188 LYS 194 ALA 196 -1.26717 +189 LYS 194 ILE 197 -0.61844 +190 ALA 195 ILE 197 -1.32932 +191 ALA 195 GLU 198 -0.77565 +192 ALA 196 GLU 198 -1.30833 +193 ALA 196 ALA 199 -0.52201 +194 ILE 197 ALA 199 -0.98427 +195 ILE 197 LYS 200 -0.53985 +196 GLU 198 LYS 200 -1.29557 +197 GLU 198 MET 201 -0.41723 +198 ALA 199 MET 201 -0.85455 +199 ALA 199 GLN 202 -0.37562 +200 LYS 200 GLN 202 -1.35493 +201 LYS 200 GLU 203 -0.48675 +202 MET 201 GLU 203 -1.20509 +203 MET 201 LEU 204 -0.56609 +204 GLN 202 LEU 204 -1.68575 +205 GLN 202 ALA 205 -0.84402 +206 GLU 203 ALA 205 -1.44008 +207 GLU 203 GLN 206 -0.40355 +208 LEU 204 GLN 206 -0.91863 +209 LEU 204 VAL 207 -0.34837 +210 ALA 205 VAL 207 -0.64481 +211 SER 208 LYS 210 -0.94745 +212 SER 208 LEU 211 -0.43666 +213 GLN 209 LEU 211 -0.98359 +214 GLN 209 MET 212 -0.40586 +215 LYS 210 MET 212 -1.27131 +216 LYS 210 GLU 213 -0.53159 +217 LEU 211 GLU 213 -1.33175 +218 LEU 211 ILE 214 -0.75947 +219 MET 212 ILE 214 -1.38339 +220 MET 212 ALA 215 -0.59123 +221 GLU 213 ALA 215 -0.98485 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.44409 + 2 VAL 7 ASN 28 -0.58207 + 3 PRO 9 LYS 27 -0.36949 + 4 LEU 10 ALA 26 -0.39782 + 5 LEU 10 GLY 56 -0.31212 + 6 SER 11 ILE 25 -0.75292 + 7 SER 11 GLN 55 -0.81940 + 8 LEU 12 THR 23 -0.48861 + 9 LEU 12 LEU 54 -0.64352 + 10 GLY 13 THR 22 -0.43186 + 11 GLY 13 VAL 53 -0.57754 + 12 ILE 14 MET 21 -0.43434 + 13 GLU 15 VAL 20 -0.93840 + 14 THR 16 GLY 18 -1.24478 + 15 GLY 19 ARG 60 -0.63681 + 16 VAL 20 LYS 59 -0.41948 + 17 ALA 26 ASN 28 -0.51521 + 18 PRO 32 ILE 91 -0.35778 + 19 THR 33 ASP 90 -0.46776 + 20 LYS 34 PHE 89 -0.48875 + 21 HIS 35 THR 88 -0.45352 + 22 SER 36 VAL 87 -0.37585 + 23 PHE 39 ARG 219 -0.68996 + 24 SER 40 LEU 220 -0.33419 + 25 THR 41 ARG 80 -0.31210 + 26 GLU 43 ASN 45 -0.79255 + 27 GLU 43 PRO 79 -0.45386 + 28 SER 47 GLY 74 -0.34011 + 29 ALA 48 LEU 72 -0.49069 + 30 VAL 49 THR 223 -0.76431 + 31 SER 50 PHE 70 -0.84715 + 32 ILE 51 GLN 69 -1.07412 + 33 HIS 52 GLY 68 -0.59696 + 34 VAL 53 SER 66 -0.83129 + 35 LEU 54 LYS 65 -0.53578 + 36 GLN 55 ASN 64 -0.30687 + 37 ARG 60 ALA 62 -0.87719 + 38 ALA 61 ASP 63 -0.93141 + 39 ILE 85 ALA 101 -0.42139 + 40 PHE 89 HIS 98 -0.39782 + 41 ASP 90 LEU 97 -0.59739 + 42 ILE 91 ILE 96 -0.45024 + 43 ASP 92 ASP 94 -0.78069 + 44 GLY 95 LYS 115 -0.32172 + 45 ILE 96 ILE 114 -0.35286 + 46 LEU 97 THR 113 -0.59658 + 47 HIS 98 ILE 112 -0.62282 + 48 VAL 99 LYS 111 -0.49804 + 49 SER 100 GLN 110 -0.53286 + 50 LYS 102 GLY 107 -0.43852 + 51 ASP 103 ASN 105 -0.72810 + 52 LYS 115 SER 117 -0.94379 + 53 LEU 120 GLU 124 -0.42727 + 54 ASN 121 ASP 123 -1.04861 + 55 ASN 121 GLU 124 -0.56017 + 56 GLU 122 GLU 124 -1.32793 + 57 GLU 122 ILE 125 -0.58102 + 58 ASP 123 ILE 125 -1.31679 + 59 ASP 123 GLN 126 -0.59068 + 60 GLU 124 GLN 126 -1.64674 + 61 GLU 124 LYS 127 -0.69120 + 62 ILE 125 LYS 127 -1.31575 + 63 ILE 125 MET 128 -0.39381 + 64 GLN 126 MET 128 -1.11160 + 65 GLN 126 VAL 129 -0.60027 + 66 LYS 127 VAL 129 -1.47541 + 67 LYS 127 ARG 130 -0.47951 + 68 MET 128 ARG 130 -0.76509 + 69 MET 128 ASP 131 -0.41481 + 70 VAL 129 ASP 131 -1.03318 + 71 VAL 129 ALA 132 -0.30227 + 72 ARG 130 ALA 132 -0.63934 + 73 ARG 130 GLU 133 -0.33326 + 74 ASP 131 GLU 133 -1.46084 + 75 ASP 131 ALA 134 -0.45950 + 76 ALA 132 ALA 134 -0.91391 + 77 ALA 132 ASN 135 -0.50857 + 78 GLU 133 ASN 135 -1.14614 + 79 ASN 135 GLU 137 -1.47598 + 80 ASN 135 ALA 138 -0.57837 + 81 ALA 136 ALA 138 -1.03814 + 82 ALA 136 ASP 139 -0.48351 + 83 GLU 137 ASP 139 -1.42109 + 84 GLU 137 ARG 140 -0.48848 + 85 ALA 138 ARG 140 -1.12032 + 86 ALA 138 LYS 141 -0.54731 + 87 ASP 139 LYS 141 -1.22412 + 88 ASP 139 PHE 142 -0.50767 + 89 ARG 140 PHE 142 -0.91780 + 90 ARG 140 GLU 143 -0.57813 + 91 LYS 141 GLU 143 -1.65576 + 92 LYS 141 GLU 144 -0.41061 + 93 PHE 142 GLU 144 -0.77507 + 94 PHE 142 LEU 145 -0.34664 + 95 GLU 143 LEU 145 -1.28300 + 96 GLU 143 VAL 146 -0.36841 + 97 GLU 144 VAL 146 -0.77415 + 98 GLU 144 GLN 147 -0.35698 + 99 LEU 145 GLN 147 -1.07753 +100 LEU 145 THR 148 -0.40719 +101 VAL 146 THR 148 -0.73937 +102 VAL 146 ARG 149 -0.44624 +103 GLN 147 ARG 149 -1.18664 +104 GLN 147 ASN 150 -0.41979 +105 THR 148 ASN 150 -0.86902 +106 THR 148 GLN 151 -0.31485 +107 ARG 149 GLN 151 -1.31154 +108 ARG 149 GLY 152 -0.44444 +109 ASN 150 GLY 152 -1.05943 +110 ASN 150 ASP 153 -0.38524 +111 GLN 151 ASP 153 -1.20754 +112 GLN 151 HIS 154 -0.61793 +113 GLY 152 HIS 154 -1.79519 +114 GLY 152 LEU 155 -0.85592 +115 ASP 153 LEU 155 -1.42326 +116 ASP 153 LEU 156 -0.63300 +117 HIS 154 LEU 156 -1.12691 +118 HIS 154 HIS 157 -0.57161 +119 LEU 155 HIS 157 -1.03695 +120 LEU 155 SER 158 -0.47307 +121 LEU 156 SER 158 -0.86775 +122 LEU 156 THR 159 -0.45864 +123 HIS 157 THR 159 -0.93866 +124 SER 158 ARG 160 -0.62276 +125 SER 158 LYS 161 -0.44203 +126 THR 159 LYS 161 -1.41734 +127 THR 159 GLN 162 -0.37777 +128 ARG 160 GLN 162 -0.59218 +129 LYS 161 VAL 163 -1.16420 +130 LYS 161 GLU 164 -0.43520 +131 GLN 162 GLU 164 -1.00864 +132 GLN 162 GLU 165 -0.39950 +133 VAL 163 GLU 165 -1.27913 +134 VAL 163 ALA 166 -0.42518 +135 GLU 164 ALA 166 -1.06991 +136 ALA 166 ASP 168 -0.92317 +137 ALA 166 LYS 169 -0.46820 +138 GLY 167 LYS 169 -0.68546 +139 PRO 171 ASP 173 -1.22170 +140 PRO 171 ASP 174 -0.63672 +141 ALA 172 ASP 174 -1.33882 +142 ALA 172 LYS 175 -0.47119 +143 ASP 173 LYS 175 -0.88101 +144 ASP 173 THR 176 -0.30459 +145 ASP 174 THR 176 -0.85996 +146 ASP 174 ALA 177 -0.34938 +147 LYS 175 ALA 177 -0.94669 +148 LYS 175 ILE 178 -0.43852 +149 THR 176 ILE 178 -1.00175 +150 THR 176 GLU 179 -0.37751 +151 ALA 177 GLU 179 -0.96166 +152 ALA 177 SER 180 -0.47239 +153 ILE 178 SER 180 -1.27092 +154 ILE 178 ALA 181 -0.60338 +155 GLU 179 ALA 181 -1.17160 +156 GLU 179 LEU 182 -0.46294 +157 SER 180 LEU 182 -1.07545 +158 SER 180 THR 183 -0.43710 +159 ALA 181 THR 183 -1.08891 +160 ALA 181 ALA 184 -0.48109 +161 LEU 182 ALA 184 -1.13095 +162 LEU 182 LEU 185 -0.46318 +163 THR 183 LEU 185 -1.06845 +164 THR 183 GLU 186 -0.43459 +165 ALA 184 GLU 186 -1.15755 +166 ALA 184 THR 187 -0.63089 +167 LEU 185 THR 187 -1.47526 +168 LEU 185 ALA 188 -0.64427 +169 GLU 186 ALA 188 -1.20749 +170 GLU 186 LEU 189 -0.38816 +171 THR 187 LEU 189 -1.03443 +172 ALA 188 LYS 190 -0.67736 +173 ASP 193 ALA 195 -0.99518 +174 ASP 193 ALA 196 -0.41250 +175 LYS 194 ALA 196 -1.26717 +176 LYS 194 ILE 197 -0.61844 +177 ALA 195 ILE 197 -1.32932 +178 ALA 195 GLU 198 -0.77565 +179 ALA 196 GLU 198 -1.30833 +180 ALA 196 ALA 199 -0.52201 +181 ILE 197 ALA 199 -0.98427 +182 ILE 197 LYS 200 -0.53985 +183 GLU 198 LYS 200 -1.29557 +184 GLU 198 MET 201 -0.41723 +185 ALA 199 MET 201 -0.85455 +186 ALA 199 GLN 202 -0.37562 +187 LYS 200 GLN 202 -1.35493 +188 LYS 200 GLU 203 -0.48675 +189 MET 201 GLU 203 -1.20509 +190 MET 201 LEU 204 -0.56609 +191 GLN 202 LEU 204 -1.68575 +192 GLN 202 ALA 205 -0.84402 +193 GLU 203 ALA 205 -1.44008 +194 GLU 203 GLN 206 -0.40355 +195 LEU 204 GLN 206 -0.91863 +196 LEU 204 VAL 207 -0.34837 +197 ALA 205 VAL 207 -0.64481 +198 SER 208 LYS 210 -0.94745 +199 SER 208 LEU 211 -0.43666 +200 GLN 209 LEU 211 -0.98359 +201 GLN 209 MET 212 -0.40586 +202 LYS 210 MET 212 -1.27131 +203 LYS 210 GLU 213 -0.53159 +204 LEU 211 GLU 213 -1.33175 +205 LEU 211 ILE 214 -0.75947 +206 MET 212 ILE 214 -1.38339 +207 MET 212 ALA 215 -0.59123 +208 GLU 213 ALA 215 -0.98485 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.362112363171274 1 + roznica 0.361971287659548 1 + roznica 0.361837026181895 1 + roznica 0.361709568466401 1 + roznica 0.361588909653601 1 + roznica 0.361475051241692 1 + roznica 0.361368001872222 1 + roznica 0.361267777941806 1 + roznica 0.361174404038440 1 +Velocities reset to random values, time 8.00 +Momenta zeroed out, time 8.00 + roznica 0.361102586077706 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.911170549033 + VDW energy between peptide-group centers: -392.587235882986 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.43749 + 2 VAL 7 ASN 28 -0.57874 + 3 VAL 7 THR 29 -0.56841 + 4 PRO 9 LYS 27 -0.36842 + 5 LEU 10 ALA 26 -0.39523 + 6 LEU 10 GLN 55 -0.49957 + 7 LEU 10 GLY 56 -0.31094 + 8 SER 11 ILE 25 -0.75250 + 9 SER 11 GLN 55 -0.81592 + 10 LEU 12 THR 23 -0.48881 + 11 LEU 12 LEU 24 -0.42171 + 12 LEU 12 LEU 54 -0.64084 + 13 GLY 13 MET 21 -0.34275 + 14 GLY 13 THR 22 -0.43669 + 15 GLY 13 VAL 53 -0.57891 + 16 ILE 14 MET 21 -0.43846 + 17 GLU 15 GLY 19 -0.46371 + 18 GLU 15 VAL 20 -0.94572 + 19 THR 16 GLY 18 -1.22224 + 20 GLY 19 ARG 60 -0.63478 + 21 VAL 20 LYS 59 -0.41849 + 22 VAL 20 ARG 60 -0.54562 + 23 ALA 26 ASN 28 -0.51344 + 24 PRO 32 ILE 91 -0.35609 + 25 THR 33 ASP 90 -0.46890 + 26 LYS 34 THR 88 -0.32719 + 27 LYS 34 PHE 89 -0.49230 + 28 HIS 35 THR 88 -0.45442 + 29 SER 36 VAL 87 -0.37168 + 30 PHE 39 ARG 219 -0.68099 + 31 SER 40 LEU 220 -0.33741 + 32 THR 41 ARG 80 -0.31313 + 33 THR 41 LEU 220 -0.31030 + 34 GLU 43 ASN 45 -0.79741 + 35 GLU 43 PRO 79 -0.44593 + 36 SER 47 ASP 73 -0.33792 + 37 SER 47 GLY 74 -0.33658 + 38 ALA 48 LEU 72 -0.49126 + 39 VAL 49 ASN 71 -0.30118 + 40 VAL 49 THR 223 -0.75699 + 41 SER 50 PHE 70 -0.85568 + 42 ILE 51 GLN 69 -1.07491 + 43 HIS 52 GLY 68 -0.59226 + 44 VAL 53 SER 66 -0.82777 + 45 LEU 54 ASN 64 -0.33005 + 46 LEU 54 LYS 65 -0.53482 + 47 GLN 55 ASN 64 -0.30704 + 48 ARG 60 ALA 62 -0.87480 + 49 ALA 61 ASP 63 -0.93345 + 50 ILE 85 ALA 101 -0.41732 + 51 GLU 86 ALA 101 -0.32920 + 52 PHE 89 HIS 98 -0.39636 + 53 ASP 90 LEU 97 -0.59743 + 54 ILE 91 GLY 95 -0.43103 + 55 ILE 91 ILE 96 -0.44903 + 56 ASP 92 ASP 94 -0.77751 + 57 GLY 95 LYS 115 -0.32438 + 58 ILE 96 ILE 114 -0.35450 + 59 LEU 97 THR 113 -0.59656 + 60 HIS 98 ILE 112 -0.62607 + 61 VAL 99 LYS 111 -0.49948 + 62 SER 100 GLU 109 -0.34757 + 63 SER 100 GLN 110 -0.53251 + 64 LYS 102 GLY 107 -0.43339 + 65 ASP 103 ASN 105 -0.72598 + 66 LYS 115 SER 117 -0.94829 + 67 LEU 120 GLU 124 -0.42687 + 68 ASN 121 ASP 123 -1.04276 + 69 ASN 121 GLU 124 -0.55634 + 70 GLU 122 GLU 124 -1.31728 + 71 GLU 122 ILE 125 -0.58433 + 72 ASP 123 ILE 125 -1.33140 + 73 ASP 123 GLN 126 -0.59901 + 74 GLU 124 GLN 126 -1.65633 + 75 GLU 124 LYS 127 -0.69459 + 76 ILE 125 LYS 127 -1.29693 + 77 ILE 125 MET 128 -0.39157 + 78 GLN 126 MET 128 -1.11140 + 79 GLN 126 VAL 129 -0.59439 + 80 LYS 127 VAL 129 -1.45326 + 81 LYS 127 ARG 130 -0.47799 + 82 MET 128 ARG 130 -0.76719 + 83 MET 128 ASP 131 -0.41793 + 84 VAL 129 ASP 131 -1.04095 + 85 VAL 129 ALA 132 -0.30919 + 86 ARG 130 ALA 132 -0.65067 + 87 ARG 130 GLU 133 -0.33730 + 88 ASP 131 GLU 133 -1.45293 + 89 ASP 131 ALA 134 -0.45814 + 90 ALA 132 ALA 134 -0.90528 + 91 ALA 132 ASN 135 -0.50065 + 92 GLU 133 ASN 135 -1.13382 + 93 ASN 135 GLU 137 -1.48292 + 94 ASN 135 ALA 138 -0.58110 + 95 ALA 136 ALA 138 -1.04229 + 96 ALA 136 ASP 139 -0.48017 + 97 GLU 137 ASP 139 -1.40217 + 98 GLU 137 ARG 140 -0.48190 + 99 ALA 138 ARG 140 -1.11779 +100 ALA 138 LYS 141 -0.54579 +101 ASP 139 LYS 141 -1.23351 +102 ASP 139 PHE 142 -0.51789 +103 ARG 140 PHE 142 -0.93529 +104 ARG 140 GLU 143 -0.58502 +105 LYS 141 GLU 143 -1.64646 +106 LYS 141 GLU 144 -0.40912 +107 PHE 142 GLU 144 -0.77554 +108 PHE 142 LEU 145 -0.34391 +109 GLU 143 LEU 145 -1.26420 +110 GLU 143 VAL 146 -0.36576 +111 GLU 144 VAL 146 -0.77848 +112 GLU 144 GLN 147 -0.35752 +113 LEU 145 GLN 147 -1.08476 +114 LEU 145 THR 148 -0.41517 +115 VAL 146 THR 148 -0.75017 +116 VAL 146 ARG 149 -0.44872 +117 GLN 147 ARG 149 -1.18804 +118 GLN 147 ASN 150 -0.41629 +119 THR 148 ASN 150 -0.85504 +120 THR 148 GLN 151 -0.31096 +121 ARG 149 GLN 151 -1.28731 +122 ARG 149 GLY 152 -0.43975 +123 ASN 150 GLY 152 -1.05910 +124 ASN 150 ASP 153 -0.38975 +125 GLN 151 ASP 153 -1.21455 +126 GLN 151 HIS 154 -0.62213 +127 GLY 152 HIS 154 -1.80382 +128 GLY 152 LEU 155 -0.85926 +129 ASP 153 LEU 155 -1.41929 +130 ASP 153 LEU 156 -0.63138 +131 HIS 154 LEU 156 -1.13084 +132 HIS 154 HIS 157 -0.57250 +133 LEU 155 HIS 157 -1.04284 +134 LEU 155 SER 158 -0.47550 +135 LEU 156 SER 158 -0.86932 +136 LEU 156 THR 159 -0.45900 +137 HIS 157 THR 159 -0.94171 +138 SER 158 ARG 160 -0.62674 +139 SER 158 LYS 161 -0.44291 +140 THR 159 LYS 161 -1.41107 +141 THR 159 GLN 162 -0.37854 +142 ARG 160 GLN 162 -0.59709 +143 LYS 161 VAL 163 -1.16006 +144 LYS 161 GLU 164 -0.43829 +145 GLN 162 GLU 164 -1.02055 +146 GLN 162 GLU 165 -0.40302 +147 VAL 163 GLU 165 -1.28584 +148 VAL 163 ALA 166 -0.42689 +149 GLU 164 ALA 166 -1.06295 +150 ALA 166 ASP 168 -0.90841 +151 ALA 166 LYS 169 -0.46411 +152 GLY 167 LYS 169 -0.68555 +153 PRO 171 ASP 173 -1.22191 +154 PRO 171 ASP 174 -0.63869 +155 ALA 172 ASP 174 -1.32960 +156 ALA 172 LYS 175 -0.47190 +157 ASP 173 LYS 175 -0.88410 +158 ASP 173 THR 176 -0.30435 +159 ASP 174 THR 176 -0.85806 +160 ASP 174 ALA 177 -0.35027 +161 LYS 175 ALA 177 -0.95500 +162 LYS 175 ILE 178 -0.43864 +163 THR 176 ILE 178 -0.99888 +164 THR 176 GLU 179 -0.37927 +165 ALA 177 GLU 179 -0.97024 +166 ALA 177 SER 180 -0.47409 +167 ILE 178 SER 180 -1.27026 +168 ILE 178 ALA 181 -0.60365 +169 GLU 179 ALA 181 -1.17246 +170 GLU 179 LEU 182 -0.46155 +171 SER 180 LEU 182 -1.06567 +172 SER 180 THR 183 -0.43621 +173 ALA 181 THR 183 -1.09620 +174 ALA 181 ALA 184 -0.48347 +175 LEU 182 ALA 184 -1.13473 +176 LEU 182 LEU 185 -0.46271 +177 THR 183 LEU 185 -1.06602 +178 THR 183 GLU 186 -0.43481 +179 ALA 184 GLU 186 -1.16013 +180 ALA 184 THR 187 -0.63370 +181 LEU 185 THR 187 -1.48573 +182 LEU 185 ALA 188 -0.65272 +183 GLU 186 ALA 188 -1.21820 +184 GLU 186 LEU 189 -0.38916 +185 THR 187 LEU 189 -1.03330 +186 ALA 188 LYS 190 -0.67414 +187 ASP 193 ALA 195 -0.99462 +188 ASP 193 ALA 196 -0.41288 +189 LYS 194 ALA 196 -1.27190 +190 LYS 194 ILE 197 -0.61936 +191 ALA 195 ILE 197 -1.32335 +192 ALA 195 GLU 198 -0.77557 +193 ALA 196 GLU 198 -1.31654 +194 ALA 196 ALA 199 -0.52838 +195 ILE 197 ALA 199 -0.99304 +196 ILE 197 LYS 200 -0.54346 +197 GLU 198 LYS 200 -1.29936 +198 GLU 198 MET 201 -0.41743 +199 ALA 199 MET 201 -0.85051 +200 ALA 199 GLN 202 -0.37518 +201 LYS 200 GLN 202 -1.35803 +202 LYS 200 GLU 203 -0.48658 +203 MET 201 GLU 203 -1.20540 +204 MET 201 LEU 204 -0.56675 +205 GLN 202 LEU 204 -1.67419 +206 GLN 202 ALA 205 -0.84088 +207 GLU 203 ALA 205 -1.43142 +208 GLU 203 GLN 206 -0.40287 +209 LEU 204 GLN 206 -0.91621 +210 LEU 204 VAL 207 -0.34820 +211 ALA 205 VAL 207 -0.64374 +212 SER 208 LYS 210 -0.95798 +213 SER 208 LEU 211 -0.44233 +214 GLN 209 LEU 211 -0.98635 +215 GLN 209 MET 212 -0.40857 +216 LYS 210 MET 212 -1.27592 +217 LYS 210 GLU 213 -0.53098 +218 LEU 211 GLU 213 -1.32806 +219 LEU 211 ILE 214 -0.76180 +220 MET 212 ILE 214 -1.38621 +221 MET 212 ALA 215 -0.58814 +222 GLU 213 ALA 215 -0.98307 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.43749 + 2 VAL 7 ASN 28 -0.57874 + 3 PRO 9 LYS 27 -0.36842 + 4 LEU 10 ALA 26 -0.39523 + 5 LEU 10 GLY 56 -0.31094 + 6 SER 11 ILE 25 -0.75250 + 7 SER 11 GLN 55 -0.81592 + 8 LEU 12 THR 23 -0.48881 + 9 LEU 12 LEU 54 -0.64084 + 10 GLY 13 THR 22 -0.43669 + 11 GLY 13 VAL 53 -0.57891 + 12 ILE 14 MET 21 -0.43846 + 13 GLU 15 VAL 20 -0.94572 + 14 THR 16 GLY 18 -1.22224 + 15 GLY 19 ARG 60 -0.63478 + 16 VAL 20 LYS 59 -0.41849 + 17 ALA 26 ASN 28 -0.51344 + 18 PRO 32 ILE 91 -0.35609 + 19 THR 33 ASP 90 -0.46890 + 20 LYS 34 PHE 89 -0.49230 + 21 HIS 35 THR 88 -0.45442 + 22 SER 36 VAL 87 -0.37168 + 23 PHE 39 ARG 219 -0.68099 + 24 SER 40 LEU 220 -0.33741 + 25 THR 41 ARG 80 -0.31313 + 26 GLU 43 ASN 45 -0.79741 + 27 GLU 43 PRO 79 -0.44593 + 28 SER 47 ASP 73 -0.33792 + 29 ALA 48 LEU 72 -0.49126 + 30 VAL 49 ASN 71 -0.30118 + 31 VAL 49 THR 223 -0.75699 + 32 SER 50 PHE 70 -0.85568 + 33 ILE 51 GLN 69 -1.07491 + 34 HIS 52 GLY 68 -0.59226 + 35 VAL 53 SER 66 -0.82777 + 36 LEU 54 LYS 65 -0.53482 + 37 GLN 55 ASN 64 -0.30704 + 38 ARG 60 ALA 62 -0.87480 + 39 ALA 61 ASP 63 -0.93345 + 40 ILE 85 ALA 101 -0.41732 + 41 PHE 89 HIS 98 -0.39636 + 42 ASP 90 LEU 97 -0.59743 + 43 ILE 91 ILE 96 -0.44903 + 44 ASP 92 ASP 94 -0.77751 + 45 GLY 95 LYS 115 -0.32438 + 46 ILE 96 ILE 114 -0.35450 + 47 LEU 97 THR 113 -0.59656 + 48 HIS 98 ILE 112 -0.62607 + 49 VAL 99 LYS 111 -0.49948 + 50 SER 100 GLN 110 -0.53251 + 51 LYS 102 GLY 107 -0.43339 + 52 ASP 103 ASN 105 -0.72598 + 53 LYS 115 SER 117 -0.94829 + 54 LEU 120 GLU 124 -0.42687 + 55 ASN 121 ASP 123 -1.04276 + 56 ASN 121 GLU 124 -0.55634 + 57 GLU 122 GLU 124 -1.31728 + 58 GLU 122 ILE 125 -0.58433 + 59 ASP 123 ILE 125 -1.33140 + 60 ASP 123 GLN 126 -0.59901 + 61 GLU 124 GLN 126 -1.65633 + 62 GLU 124 LYS 127 -0.69459 + 63 ILE 125 LYS 127 -1.29693 + 64 ILE 125 MET 128 -0.39157 + 65 GLN 126 MET 128 -1.11140 + 66 GLN 126 VAL 129 -0.59439 + 67 LYS 127 VAL 129 -1.45326 + 68 LYS 127 ARG 130 -0.47799 + 69 MET 128 ARG 130 -0.76719 + 70 MET 128 ASP 131 -0.41793 + 71 VAL 129 ASP 131 -1.04095 + 72 VAL 129 ALA 132 -0.30919 + 73 ARG 130 ALA 132 -0.65067 + 74 ARG 130 GLU 133 -0.33730 + 75 ASP 131 GLU 133 -1.45293 + 76 ASP 131 ALA 134 -0.45814 + 77 ALA 132 ALA 134 -0.90528 + 78 ALA 132 ASN 135 -0.50065 + 79 GLU 133 ASN 135 -1.13382 + 80 ASN 135 GLU 137 -1.48292 + 81 ASN 135 ALA 138 -0.58110 + 82 ALA 136 ALA 138 -1.04229 + 83 ALA 136 ASP 139 -0.48017 + 84 GLU 137 ASP 139 -1.40217 + 85 GLU 137 ARG 140 -0.48190 + 86 ALA 138 ARG 140 -1.11779 + 87 ALA 138 LYS 141 -0.54579 + 88 ASP 139 LYS 141 -1.23351 + 89 ASP 139 PHE 142 -0.51789 + 90 ARG 140 PHE 142 -0.93529 + 91 ARG 140 GLU 143 -0.58502 + 92 LYS 141 GLU 143 -1.64646 + 93 LYS 141 GLU 144 -0.40912 + 94 PHE 142 GLU 144 -0.77554 + 95 PHE 142 LEU 145 -0.34391 + 96 GLU 143 LEU 145 -1.26420 + 97 GLU 143 VAL 146 -0.36576 + 98 GLU 144 VAL 146 -0.77848 + 99 GLU 144 GLN 147 -0.35752 +100 LEU 145 GLN 147 -1.08476 +101 LEU 145 THR 148 -0.41517 +102 VAL 146 THR 148 -0.75017 +103 VAL 146 ARG 149 -0.44872 +104 GLN 147 ARG 149 -1.18804 +105 GLN 147 ASN 150 -0.41629 +106 THR 148 ASN 150 -0.85504 +107 THR 148 GLN 151 -0.31096 +108 ARG 149 GLN 151 -1.28731 +109 ARG 149 GLY 152 -0.43975 +110 ASN 150 GLY 152 -1.05910 +111 ASN 150 ASP 153 -0.38975 +112 GLN 151 ASP 153 -1.21455 +113 GLN 151 HIS 154 -0.62213 +114 GLY 152 HIS 154 -1.80382 +115 GLY 152 LEU 155 -0.85926 +116 ASP 153 LEU 155 -1.41929 +117 ASP 153 LEU 156 -0.63138 +118 HIS 154 LEU 156 -1.13084 +119 HIS 154 HIS 157 -0.57250 +120 LEU 155 HIS 157 -1.04284 +121 LEU 155 SER 158 -0.47550 +122 LEU 156 SER 158 -0.86932 +123 LEU 156 THR 159 -0.45900 +124 HIS 157 THR 159 -0.94171 +125 SER 158 ARG 160 -0.62674 +126 SER 158 LYS 161 -0.44291 +127 THR 159 LYS 161 -1.41107 +128 THR 159 GLN 162 -0.37854 +129 ARG 160 GLN 162 -0.59709 +130 LYS 161 VAL 163 -1.16006 +131 LYS 161 GLU 164 -0.43829 +132 GLN 162 GLU 164 -1.02055 +133 GLN 162 GLU 165 -0.40302 +134 VAL 163 GLU 165 -1.28584 +135 VAL 163 ALA 166 -0.42689 +136 GLU 164 ALA 166 -1.06295 +137 ALA 166 ASP 168 -0.90841 +138 ALA 166 LYS 169 -0.46411 +139 GLY 167 LYS 169 -0.68555 +140 PRO 171 ASP 173 -1.22191 +141 PRO 171 ASP 174 -0.63869 +142 ALA 172 ASP 174 -1.32960 +143 ALA 172 LYS 175 -0.47190 +144 ASP 173 LYS 175 -0.88410 +145 ASP 173 THR 176 -0.30435 +146 ASP 174 THR 176 -0.85806 +147 ASP 174 ALA 177 -0.35027 +148 LYS 175 ALA 177 -0.95500 +149 LYS 175 ILE 178 -0.43864 +150 THR 176 ILE 178 -0.99888 +151 THR 176 GLU 179 -0.37927 +152 ALA 177 GLU 179 -0.97024 +153 ALA 177 SER 180 -0.47409 +154 ILE 178 SER 180 -1.27026 +155 ILE 178 ALA 181 -0.60365 +156 GLU 179 ALA 181 -1.17246 +157 GLU 179 LEU 182 -0.46155 +158 SER 180 LEU 182 -1.06567 +159 SER 180 THR 183 -0.43621 +160 ALA 181 THR 183 -1.09620 +161 ALA 181 ALA 184 -0.48347 +162 LEU 182 ALA 184 -1.13473 +163 LEU 182 LEU 185 -0.46271 +164 THR 183 LEU 185 -1.06602 +165 THR 183 GLU 186 -0.43481 +166 ALA 184 GLU 186 -1.16013 +167 ALA 184 THR 187 -0.63370 +168 LEU 185 THR 187 -1.48573 +169 LEU 185 ALA 188 -0.65272 +170 GLU 186 ALA 188 -1.21820 +171 GLU 186 LEU 189 -0.38916 +172 THR 187 LEU 189 -1.03330 +173 ALA 188 LYS 190 -0.67414 +174 ASP 193 ALA 195 -0.99462 +175 ASP 193 ALA 196 -0.41288 +176 LYS 194 ALA 196 -1.27190 +177 LYS 194 ILE 197 -0.61936 +178 ALA 195 ILE 197 -1.32335 +179 ALA 195 GLU 198 -0.77557 +180 ALA 196 GLU 198 -1.31654 +181 ALA 196 ALA 199 -0.52838 +182 ILE 197 ALA 199 -0.99304 +183 ILE 197 LYS 200 -0.54346 +184 GLU 198 LYS 200 -1.29936 +185 GLU 198 MET 201 -0.41743 +186 ALA 199 MET 201 -0.85051 +187 ALA 199 GLN 202 -0.37518 +188 LYS 200 GLN 202 -1.35803 +189 LYS 200 GLU 203 -0.48658 +190 MET 201 GLU 203 -1.20540 +191 MET 201 LEU 204 -0.56675 +192 GLN 202 LEU 204 -1.67419 +193 GLN 202 ALA 205 -0.84088 +194 GLU 203 ALA 205 -1.43142 +195 GLU 203 GLN 206 -0.40287 +196 LEU 204 GLN 206 -0.91621 +197 LEU 204 VAL 207 -0.34820 +198 ALA 205 VAL 207 -0.64374 +199 SER 208 LYS 210 -0.95798 +200 SER 208 LEU 211 -0.44233 +201 GLN 209 LEU 211 -0.98635 +202 GLN 209 MET 212 -0.40857 +203 LYS 210 MET 212 -1.27592 +204 LYS 210 GLU 213 -0.53098 +205 LEU 211 GLU 213 -1.32806 +206 LEU 211 ILE 214 -0.76180 +207 MET 212 ILE 214 -1.38621 +208 MET 212 ALA 215 -0.58814 +209 GLU 213 ALA 215 -0.98307 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 47 53 74 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.361169683243530 1 + roznica 0.361243572423011 1 + roznica 0.361324193861515 1 + roznica 0.361411492504758 1 + roznica 0.361505417395374 1 + roznica 0.361605921080169 1 + roznica 0.361712959029380 1 + roznica 0.361826489063519 1 + roznica 0.361946470809567 1 + roznica 0.362072865115612 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.751620405594 + VDW energy between peptide-group centers: -392.887936763252 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.43393 + 2 VAL 7 ASN 28 -0.57372 + 3 VAL 7 THR 29 -0.56365 + 4 PRO 9 LYS 27 -0.37029 + 5 LEU 10 ALA 26 -0.39531 + 6 LEU 10 GLN 55 -0.50010 + 7 LEU 10 GLY 56 -0.31167 + 8 SER 11 ILE 25 -0.75043 + 9 SER 11 GLN 55 -0.82134 + 10 LEU 12 THR 23 -0.48692 + 11 LEU 12 LEU 24 -0.41727 + 12 LEU 12 LEU 54 -0.64385 + 13 GLY 13 MET 21 -0.34380 + 14 GLY 13 THR 22 -0.43773 + 15 GLY 13 VAL 53 -0.57778 + 16 ILE 14 MET 21 -0.43836 + 17 GLU 15 GLY 19 -0.45941 + 18 GLU 15 VAL 20 -0.93658 + 19 THR 16 GLY 18 -1.20451 + 20 GLY 19 ARG 60 -0.63601 + 21 VAL 20 LYS 59 -0.41675 + 22 VAL 20 ARG 60 -0.54508 + 23 ALA 26 ASN 28 -0.51037 + 24 PRO 32 ILE 91 -0.35612 + 25 THR 33 ASP 90 -0.47039 + 26 LYS 34 THR 88 -0.32462 + 27 LYS 34 PHE 89 -0.49298 + 28 HIS 35 THR 88 -0.45436 + 29 SER 36 VAL 87 -0.37315 + 30 PHE 39 ARG 219 -0.68261 + 31 SER 40 LEU 220 -0.33958 + 32 THR 41 ARG 80 -0.31124 + 33 THR 41 LEU 220 -0.30960 + 34 GLU 43 ASN 45 -0.79605 + 35 GLU 43 PRO 79 -0.44754 + 36 SER 47 ASP 73 -0.33978 + 37 SER 47 GLY 74 -0.33543 + 38 ALA 48 LEU 72 -0.49139 + 39 VAL 49 ASN 71 -0.30170 + 40 VAL 49 THR 223 -0.75205 + 41 SER 50 PHE 70 -0.85592 + 42 ILE 51 GLN 69 -1.07227 + 43 HIS 52 GLY 68 -0.59052 + 44 VAL 53 SER 66 -0.83180 + 45 LEU 54 ASN 64 -0.32930 + 46 LEU 54 LYS 65 -0.53759 + 47 GLN 55 ASN 64 -0.30582 + 48 ARG 60 ALA 62 -0.87634 + 49 ALA 61 ASP 63 -0.93203 + 50 ILE 85 ALA 101 -0.41837 + 51 GLU 86 ALA 101 -0.32609 + 52 PHE 89 HIS 98 -0.39584 + 53 ASP 90 LEU 97 -0.59776 + 54 ILE 91 GLY 95 -0.43131 + 55 ILE 91 ILE 96 -0.44929 + 56 ASP 92 ASP 94 -0.77989 + 57 GLY 95 LYS 115 -0.32226 + 58 ILE 96 ILE 114 -0.35443 + 59 LEU 97 THR 113 -0.59704 + 60 HIS 98 ILE 112 -0.62472 + 61 VAL 99 LYS 111 -0.50012 + 62 SER 100 GLU 109 -0.34678 + 63 SER 100 GLN 110 -0.53374 + 64 LYS 102 GLY 107 -0.43875 + 65 ASP 103 ASN 105 -0.73028 + 66 LYS 115 SER 117 -0.94576 + 67 LEU 120 GLU 124 -0.42924 + 68 ASN 121 ASP 123 -1.04114 + 69 ASN 121 GLU 124 -0.55628 + 70 GLU 122 GLU 124 -1.32099 + 71 GLU 122 ILE 125 -0.58774 + 72 ASP 123 ILE 125 -1.32376 + 73 ASP 123 GLN 126 -0.59918 + 74 GLU 124 GLN 126 -1.65356 + 75 GLU 124 LYS 127 -0.69125 + 76 ILE 125 LYS 127 -1.28653 + 77 ILE 125 MET 128 -0.38679 + 78 GLN 126 MET 128 -1.11395 + 79 GLN 126 VAL 129 -0.59469 + 80 LYS 127 VAL 129 -1.45766 + 81 LYS 127 ARG 130 -0.48184 + 82 MET 128 ARG 130 -0.77517 + 83 MET 128 ASP 131 -0.42111 + 84 VAL 129 ASP 131 -1.04357 + 85 VAL 129 ALA 132 -0.31028 + 86 ARG 130 ALA 132 -0.64845 + 87 ARG 130 GLU 133 -0.33628 + 88 ASP 131 GLU 133 -1.45323 + 89 ASP 131 ALA 134 -0.45719 + 90 ALA 132 ALA 134 -0.90528 + 91 ALA 132 ASN 135 -0.50268 + 92 GLU 133 ASN 135 -1.13458 + 93 ASN 135 GLU 137 -1.46938 + 94 ASN 135 ALA 138 -0.57940 + 95 ALA 136 ALA 138 -1.04645 + 96 ALA 136 ASP 139 -0.47893 + 97 GLU 137 ASP 139 -1.39303 + 98 GLU 137 ARG 140 -0.48227 + 99 ALA 138 ARG 140 -1.11696 +100 ALA 138 LYS 141 -0.54468 +101 ASP 139 LYS 141 -1.23311 +102 ASP 139 PHE 142 -0.51293 +103 ARG 140 PHE 142 -0.92485 +104 ARG 140 GLU 143 -0.58051 +105 LYS 141 GLU 143 -1.65147 +106 LYS 141 GLU 144 -0.41248 +107 PHE 142 GLU 144 -0.77998 +108 PHE 142 LEU 145 -0.34670 +109 GLU 143 LEU 145 -1.28472 +110 GLU 143 VAL 146 -0.37011 +111 GLU 144 VAL 146 -0.77451 +112 GLU 144 GLN 147 -0.35749 +113 LEU 145 GLN 147 -1.08636 +114 LEU 145 THR 148 -0.41402 +115 VAL 146 THR 148 -0.74406 +116 VAL 146 ARG 149 -0.44897 +117 GLN 147 ARG 149 -1.19233 +118 GLN 147 ASN 150 -0.41710 +119 THR 148 ASN 150 -0.85224 +120 THR 148 GLN 151 -0.31228 +121 ARG 149 GLN 151 -1.29379 +122 ARG 149 GLY 152 -0.43853 +123 ASN 150 GLY 152 -1.04581 +124 ASN 150 ASP 153 -0.38555 +125 GLN 151 ASP 153 -1.19898 +126 GLN 151 HIS 154 -0.61570 +127 GLY 152 HIS 154 -1.79969 +128 GLY 152 LEU 155 -0.85527 +129 ASP 153 LEU 155 -1.41332 +130 ASP 153 LEU 156 -0.63117 +131 HIS 154 LEU 156 -1.13020 +132 HIS 154 HIS 157 -0.57717 +133 LEU 155 HIS 157 -1.05327 +134 LEU 155 SER 158 -0.48001 +135 LEU 156 SER 158 -0.87121 +136 LEU 156 THR 159 -0.46241 +137 HIS 157 THR 159 -0.94386 +138 SER 158 ARG 160 -0.62565 +139 SER 158 LYS 161 -0.43981 +140 THR 159 LYS 161 -1.39262 +141 THR 159 GLN 162 -0.37592 +142 ARG 160 GLN 162 -0.59641 +143 LYS 161 VAL 163 -1.16097 +144 LYS 161 GLU 164 -0.44100 +145 GLN 162 GLU 164 -1.01750 +146 GLN 162 GLU 165 -0.40395 +147 VAL 163 GLU 165 -1.28843 +148 VAL 163 ALA 166 -0.42841 +149 GLU 164 ALA 166 -1.06884 +150 ALA 166 ASP 168 -0.90097 +151 ALA 166 LYS 169 -0.45881 +152 GLY 167 LYS 169 -0.68396 +153 PRO 171 ASP 173 -1.23211 +154 PRO 171 ASP 174 -0.64223 +155 ALA 172 ASP 174 -1.32048 +156 ALA 172 LYS 175 -0.47186 +157 ASP 173 LYS 175 -0.88523 +158 ASP 173 THR 176 -0.30341 +159 ASP 174 THR 176 -0.85605 +160 ASP 174 ALA 177 -0.34904 +161 LYS 175 ALA 177 -0.94968 +162 LYS 175 ILE 178 -0.43511 +163 THR 176 ILE 178 -0.99215 +164 THR 176 GLU 179 -0.37723 +165 ALA 177 GLU 179 -0.96710 +166 ALA 177 SER 180 -0.47600 +167 ILE 178 SER 180 -1.28200 +168 ILE 178 ALA 181 -0.60741 +169 GLU 179 ALA 181 -1.16912 +170 GLU 179 LEU 182 -0.46278 +171 SER 180 LEU 182 -1.06857 +172 SER 180 THR 183 -0.43359 +173 ALA 181 THR 183 -1.08148 +174 ALA 181 ALA 184 -0.48006 +175 LEU 182 ALA 184 -1.12796 +176 LEU 182 LEU 185 -0.46613 +177 THR 183 LEU 185 -1.07820 +178 THR 183 GLU 186 -0.43787 +179 ALA 184 GLU 186 -1.15980 +180 ALA 184 THR 187 -0.63949 +181 LEU 185 THR 187 -1.48317 +182 LEU 185 ALA 188 -0.65015 +183 GLU 186 ALA 188 -1.21712 +184 GLU 186 LEU 189 -0.38726 +185 THR 187 LEU 189 -1.02356 +186 ALA 188 LYS 190 -0.67296 +187 ASP 193 ALA 195 -0.99388 +188 ASP 193 ALA 196 -0.41060 +189 LYS 194 ALA 196 -1.26102 +190 LYS 194 ILE 197 -0.61543 +191 ALA 195 ILE 197 -1.31429 +192 ALA 195 GLU 198 -0.78047 +193 ALA 196 GLU 198 -1.33234 +194 ALA 196 ALA 199 -0.53078 +195 ILE 197 ALA 199 -0.99437 +196 ILE 197 LYS 200 -0.54265 +197 GLU 198 LYS 200 -1.28588 +198 GLU 198 MET 201 -0.41125 +199 ALA 199 MET 201 -0.84261 +200 ALA 199 GLN 202 -0.37370 +201 LYS 200 GLN 202 -1.36213 +202 LYS 200 GLU 203 -0.49096 +203 MET 201 GLU 203 -1.21111 +204 MET 201 LEU 204 -0.57148 +205 GLN 202 LEU 204 -1.67698 +206 GLN 202 ALA 205 -0.84591 +207 GLU 203 ALA 205 -1.43366 +208 GLU 203 GLN 206 -0.40013 +209 LEU 204 GLN 206 -0.91013 +210 LEU 204 VAL 207 -0.34827 +211 ALA 205 VAL 207 -0.64911 +212 SER 208 LYS 210 -0.95857 +213 SER 208 LEU 211 -0.44181 +214 GLN 209 LEU 211 -0.98835 +215 GLN 209 MET 212 -0.40911 +216 LYS 210 MET 212 -1.26475 +217 LYS 210 GLU 213 -0.53200 +218 LEU 211 GLU 213 -1.32894 +219 LEU 211 ILE 214 -0.76101 +220 MET 212 ILE 214 -1.37764 +221 MET 212 ALA 215 -0.58582 +222 GLU 213 ALA 215 -0.97235 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.43393 + 2 VAL 7 ASN 28 -0.57372 + 3 PRO 9 LYS 27 -0.37029 + 4 LEU 10 ALA 26 -0.39531 + 5 LEU 10 GLY 56 -0.31167 + 6 SER 11 ILE 25 -0.75043 + 7 SER 11 GLN 55 -0.82134 + 8 LEU 12 THR 23 -0.48692 + 9 LEU 12 LEU 54 -0.64385 + 10 GLY 13 THR 22 -0.43773 + 11 GLY 13 VAL 53 -0.57778 + 12 ILE 14 MET 21 -0.43836 + 13 GLU 15 VAL 20 -0.93658 + 14 THR 16 GLY 18 -1.20451 + 15 GLY 19 ARG 60 -0.63601 + 16 VAL 20 LYS 59 -0.41675 + 17 ALA 26 ASN 28 -0.51037 + 18 PRO 32 ILE 91 -0.35612 + 19 THR 33 ASP 90 -0.47039 + 20 LYS 34 PHE 89 -0.49298 + 21 HIS 35 THR 88 -0.45436 + 22 SER 36 VAL 87 -0.37315 + 23 PHE 39 ARG 219 -0.68261 + 24 SER 40 LEU 220 -0.33958 + 25 THR 41 ARG 80 -0.31124 + 26 GLU 43 ASN 45 -0.79605 + 27 GLU 43 PRO 79 -0.44754 + 28 SER 47 ASP 73 -0.33978 + 29 ALA 48 LEU 72 -0.49139 + 30 VAL 49 ASN 71 -0.30170 + 31 VAL 49 THR 223 -0.75205 + 32 SER 50 PHE 70 -0.85592 + 33 ILE 51 GLN 69 -1.07227 + 34 HIS 52 GLY 68 -0.59052 + 35 VAL 53 SER 66 -0.83180 + 36 LEU 54 LYS 65 -0.53759 + 37 GLN 55 ASN 64 -0.30582 + 38 ARG 60 ALA 62 -0.87634 + 39 ALA 61 ASP 63 -0.93203 + 40 ILE 85 ALA 101 -0.41837 + 41 PHE 89 HIS 98 -0.39584 + 42 ASP 90 LEU 97 -0.59776 + 43 ILE 91 ILE 96 -0.44929 + 44 ASP 92 ASP 94 -0.77989 + 45 GLY 95 LYS 115 -0.32226 + 46 ILE 96 ILE 114 -0.35443 + 47 LEU 97 THR 113 -0.59704 + 48 HIS 98 ILE 112 -0.62472 + 49 VAL 99 LYS 111 -0.50012 + 50 SER 100 GLN 110 -0.53374 + 51 LYS 102 GLY 107 -0.43875 + 52 ASP 103 ASN 105 -0.73028 + 53 LYS 115 SER 117 -0.94576 + 54 LEU 120 GLU 124 -0.42924 + 55 ASN 121 ASP 123 -1.04114 + 56 ASN 121 GLU 124 -0.55628 + 57 GLU 122 GLU 124 -1.32099 + 58 GLU 122 ILE 125 -0.58774 + 59 ASP 123 ILE 125 -1.32376 + 60 ASP 123 GLN 126 -0.59918 + 61 GLU 124 GLN 126 -1.65356 + 62 GLU 124 LYS 127 -0.69125 + 63 ILE 125 LYS 127 -1.28653 + 64 ILE 125 MET 128 -0.38679 + 65 GLN 126 MET 128 -1.11395 + 66 GLN 126 VAL 129 -0.59469 + 67 LYS 127 VAL 129 -1.45766 + 68 LYS 127 ARG 130 -0.48184 + 69 MET 128 ARG 130 -0.77517 + 70 MET 128 ASP 131 -0.42111 + 71 VAL 129 ASP 131 -1.04357 + 72 VAL 129 ALA 132 -0.31028 + 73 ARG 130 ALA 132 -0.64845 + 74 ARG 130 GLU 133 -0.33628 + 75 ASP 131 GLU 133 -1.45323 + 76 ASP 131 ALA 134 -0.45719 + 77 ALA 132 ALA 134 -0.90528 + 78 ALA 132 ASN 135 -0.50268 + 79 GLU 133 ASN 135 -1.13458 + 80 ASN 135 GLU 137 -1.46938 + 81 ASN 135 ALA 138 -0.57940 + 82 ALA 136 ALA 138 -1.04645 + 83 ALA 136 ASP 139 -0.47893 + 84 GLU 137 ASP 139 -1.39303 + 85 GLU 137 ARG 140 -0.48227 + 86 ALA 138 ARG 140 -1.11696 + 87 ALA 138 LYS 141 -0.54468 + 88 ASP 139 LYS 141 -1.23311 + 89 ASP 139 PHE 142 -0.51293 + 90 ARG 140 PHE 142 -0.92485 + 91 ARG 140 GLU 143 -0.58051 + 92 LYS 141 GLU 143 -1.65147 + 93 LYS 141 GLU 144 -0.41248 + 94 PHE 142 GLU 144 -0.77998 + 95 PHE 142 LEU 145 -0.34670 + 96 GLU 143 LEU 145 -1.28472 + 97 GLU 143 VAL 146 -0.37011 + 98 GLU 144 VAL 146 -0.77451 + 99 GLU 144 GLN 147 -0.35749 +100 LEU 145 GLN 147 -1.08636 +101 LEU 145 THR 148 -0.41402 +102 VAL 146 THR 148 -0.74406 +103 VAL 146 ARG 149 -0.44897 +104 GLN 147 ARG 149 -1.19233 +105 GLN 147 ASN 150 -0.41710 +106 THR 148 ASN 150 -0.85224 +107 THR 148 GLN 151 -0.31228 +108 ARG 149 GLN 151 -1.29379 +109 ARG 149 GLY 152 -0.43853 +110 ASN 150 GLY 152 -1.04581 +111 ASN 150 ASP 153 -0.38555 +112 GLN 151 ASP 153 -1.19898 +113 GLN 151 HIS 154 -0.61570 +114 GLY 152 HIS 154 -1.79969 +115 GLY 152 LEU 155 -0.85527 +116 ASP 153 LEU 155 -1.41332 +117 ASP 153 LEU 156 -0.63117 +118 HIS 154 LEU 156 -1.13020 +119 HIS 154 HIS 157 -0.57717 +120 LEU 155 HIS 157 -1.05327 +121 LEU 155 SER 158 -0.48001 +122 LEU 156 SER 158 -0.87121 +123 LEU 156 THR 159 -0.46241 +124 HIS 157 THR 159 -0.94386 +125 SER 158 ARG 160 -0.62565 +126 SER 158 LYS 161 -0.43981 +127 THR 159 LYS 161 -1.39262 +128 THR 159 GLN 162 -0.37592 +129 ARG 160 GLN 162 -0.59641 +130 LYS 161 VAL 163 -1.16097 +131 LYS 161 GLU 164 -0.44100 +132 GLN 162 GLU 164 -1.01750 +133 GLN 162 GLU 165 -0.40395 +134 VAL 163 GLU 165 -1.28843 +135 VAL 163 ALA 166 -0.42841 +136 GLU 164 ALA 166 -1.06884 +137 ALA 166 ASP 168 -0.90097 +138 ALA 166 LYS 169 -0.45881 +139 GLY 167 LYS 169 -0.68396 +140 PRO 171 ASP 173 -1.23211 +141 PRO 171 ASP 174 -0.64223 +142 ALA 172 ASP 174 -1.32048 +143 ALA 172 LYS 175 -0.47186 +144 ASP 173 LYS 175 -0.88523 +145 ASP 173 THR 176 -0.30341 +146 ASP 174 THR 176 -0.85605 +147 ASP 174 ALA 177 -0.34904 +148 LYS 175 ALA 177 -0.94968 +149 LYS 175 ILE 178 -0.43511 +150 THR 176 ILE 178 -0.99215 +151 THR 176 GLU 179 -0.37723 +152 ALA 177 GLU 179 -0.96710 +153 ALA 177 SER 180 -0.47600 +154 ILE 178 SER 180 -1.28200 +155 ILE 178 ALA 181 -0.60741 +156 GLU 179 ALA 181 -1.16912 +157 GLU 179 LEU 182 -0.46278 +158 SER 180 LEU 182 -1.06857 +159 SER 180 THR 183 -0.43359 +160 ALA 181 THR 183 -1.08148 +161 ALA 181 ALA 184 -0.48006 +162 LEU 182 ALA 184 -1.12796 +163 LEU 182 LEU 185 -0.46613 +164 THR 183 LEU 185 -1.07820 +165 THR 183 GLU 186 -0.43787 +166 ALA 184 GLU 186 -1.15980 +167 ALA 184 THR 187 -0.63949 +168 LEU 185 THR 187 -1.48317 +169 LEU 185 ALA 188 -0.65015 +170 GLU 186 ALA 188 -1.21712 +171 GLU 186 LEU 189 -0.38726 +172 THR 187 LEU 189 -1.02356 +173 ALA 188 LYS 190 -0.67296 +174 ASP 193 ALA 195 -0.99388 +175 ASP 193 ALA 196 -0.41060 +176 LYS 194 ALA 196 -1.26102 +177 LYS 194 ILE 197 -0.61543 +178 ALA 195 ILE 197 -1.31429 +179 ALA 195 GLU 198 -0.78047 +180 ALA 196 GLU 198 -1.33234 +181 ALA 196 ALA 199 -0.53078 +182 ILE 197 ALA 199 -0.99437 +183 ILE 197 LYS 200 -0.54265 +184 GLU 198 LYS 200 -1.28588 +185 GLU 198 MET 201 -0.41125 +186 ALA 199 MET 201 -0.84261 +187 ALA 199 GLN 202 -0.37370 +188 LYS 200 GLN 202 -1.36213 +189 LYS 200 GLU 203 -0.49096 +190 MET 201 GLU 203 -1.21111 +191 MET 201 LEU 204 -0.57148 +192 GLN 202 LEU 204 -1.67698 +193 GLN 202 ALA 205 -0.84591 +194 GLU 203 ALA 205 -1.43366 +195 GLU 203 GLN 206 -0.40013 +196 LEU 204 GLN 206 -0.91013 +197 LEU 204 VAL 207 -0.34827 +198 ALA 205 VAL 207 -0.64911 +199 SER 208 LYS 210 -0.95857 +200 SER 208 LEU 211 -0.44181 +201 GLN 209 LEU 211 -0.98835 +202 GLN 209 MET 212 -0.40911 +203 LYS 210 MET 212 -1.26475 +204 LYS 210 GLU 213 -0.53200 +205 LEU 211 GLU 213 -1.32894 +206 LEU 211 ILE 214 -0.76101 +207 MET 212 ILE 214 -1.37764 +208 MET 212 ALA 215 -0.58582 +209 GLU 213 ALA 215 -0.97235 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 47 53 74 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.362205642893427 1 + roznica 0.362344756245033 1 + roznica 0.362490166088579 1 + roznica 0.362641832056805 1 + roznica 0.362799711791272 1 + roznica 0.362963760218977 1 + roznica 0.363133928808085 1 + roznica 0.363310164834237 1 + roznica 0.363492410646628 1 + roznica 0.363680602957036 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 VAL 129 ASP 131 +212 VAL 129 ALA 132 +213 ARG 130 ALA 132 +214 ARG 130 GLU 133 +215 ASP 131 GLU 133 +216 ASP 131 ALA 134 +217 ASP 131 ASN 135 +218 ALA 132 ALA 134 +219 ALA 132 ASN 135 +220 GLU 133 ASN 135 +221 ALA 134 ALA 136 +222 ASN 135 GLU 137 +223 ASN 135 ALA 138 +224 ASN 135 ASP 139 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 ALA 138 ARG 140 +230 ALA 138 LYS 141 +231 ALA 138 PHE 142 +232 ASP 139 LYS 141 +233 ASP 139 PHE 142 +234 ASP 139 GLU 143 +235 ARG 140 PHE 142 +236 ARG 140 GLU 143 +237 LYS 141 GLU 143 +238 LYS 141 GLU 144 +239 PHE 142 GLU 144 +240 PHE 142 LEU 145 +241 GLU 143 LEU 145 +242 GLU 143 VAL 146 +243 GLU 144 VAL 146 +244 GLU 144 GLN 147 +245 LEU 145 GLN 147 +246 LEU 145 THR 148 +247 LEU 145 ARG 149 +248 VAL 146 THR 148 +249 VAL 146 ARG 149 +250 VAL 146 ASN 150 +251 GLN 147 ARG 149 +252 GLN 147 ASN 150 +253 THR 148 ASN 150 +254 THR 148 GLN 151 +255 ARG 149 GLN 151 +256 ARG 149 GLY 152 +257 ASN 150 GLY 152 +258 ASN 150 ASP 153 +259 GLN 151 ASP 153 +260 GLN 151 HIS 154 +261 GLN 151 LEU 155 +262 GLY 152 HIS 154 +263 GLY 152 LEU 155 +264 GLY 152 LEU 156 +265 ASP 153 LEU 155 +266 ASP 153 LEU 156 +267 ASP 153 HIS 157 +268 HIS 154 LEU 156 +269 HIS 154 HIS 157 +270 HIS 154 SER 158 +271 LEU 155 HIS 157 +272 LEU 155 SER 158 +273 LEU 155 THR 159 +274 LEU 156 SER 158 +275 LEU 156 THR 159 +276 HIS 157 THR 159 +277 HIS 157 ARG 160 +278 SER 158 ARG 160 +279 SER 158 LYS 161 +280 SER 158 GLN 162 +281 THR 159 LYS 161 +282 THR 159 GLN 162 +283 ARG 160 GLN 162 +284 ARG 160 VAL 163 +285 LYS 161 VAL 163 +286 LYS 161 GLU 164 +287 GLN 162 GLU 164 +288 GLN 162 GLU 165 +289 VAL 163 GLU 165 +290 VAL 163 ALA 166 +291 GLU 164 ALA 166 +292 GLU 165 GLY 167 +293 ALA 166 ASP 168 +294 ALA 166 LYS 169 +295 GLY 167 LYS 169 +296 ASP 168 LEU 170 +297 LEU 170 ALA 172 +298 LEU 170 ASP 174 +299 PRO 171 ASP 173 +300 PRO 171 ASP 174 +301 PRO 171 LYS 175 +302 ALA 172 ASP 174 +303 ALA 172 LYS 175 +304 ASP 173 LYS 175 +305 ASP 173 THR 176 +306 ASP 174 THR 176 +307 ASP 174 ALA 177 +308 LYS 175 ALA 177 +309 LYS 175 ILE 178 +310 THR 176 ILE 178 +311 THR 176 GLU 179 +312 ALA 177 GLU 179 +313 ALA 177 SER 180 +314 ALA 177 ALA 181 +315 ILE 178 SER 180 +316 ILE 178 ALA 181 +317 ILE 178 LEU 182 +318 GLU 179 ALA 181 +319 GLU 179 LEU 182 +320 SER 180 LEU 182 +321 SER 180 THR 183 +322 ALA 181 THR 183 +323 ALA 181 ALA 184 +324 LEU 182 ALA 184 +325 LEU 182 LEU 185 +326 THR 183 LEU 185 +327 THR 183 GLU 186 +328 THR 183 THR 187 +329 ALA 184 GLU 186 +330 ALA 184 THR 187 +331 ALA 184 ALA 188 +332 LEU 185 THR 187 +333 LEU 185 ALA 188 +334 GLU 186 ALA 188 +335 GLU 186 LEU 189 +336 THR 187 LEU 189 +337 THR 187 LYS 190 +338 ALA 188 LYS 190 +339 LEU 189 GLY 191 +340 GLY 191 ASP 193 +341 GLU 192 LYS 194 +342 ASP 193 ALA 195 +343 ASP 193 ALA 196 +344 LYS 194 ALA 196 +345 LYS 194 ILE 197 +346 LYS 194 GLU 198 +347 ALA 195 ILE 197 +348 ALA 195 GLU 198 +349 ALA 195 ALA 199 +350 ALA 196 GLU 198 +351 ALA 196 ALA 199 +352 ALA 196 LYS 200 +353 ILE 197 ALA 199 +354 ILE 197 LYS 200 +355 ILE 197 MET 201 +356 GLU 198 LYS 200 +357 GLU 198 MET 201 +358 ALA 199 MET 201 +359 ALA 199 GLN 202 +360 LYS 200 GLN 202 +361 LYS 200 GLU 203 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLN 202 GLN 206 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.688538618998 + VDW energy between peptide-group centers: -393.020438338333 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.43093 + 2 VAL 7 ASN 28 -0.56789 + 3 VAL 7 THR 29 -0.55919 + 4 PRO 9 LYS 27 -0.37172 + 5 LEU 10 ALA 26 -0.39614 + 6 LEU 10 GLN 55 -0.50081 + 7 LEU 10 GLY 56 -0.31166 + 8 SER 11 ILE 25 -0.74640 + 9 SER 11 GLN 55 -0.82701 + 10 LEU 12 THR 23 -0.48507 + 11 LEU 12 LEU 24 -0.41273 + 12 LEU 12 LEU 54 -0.64801 + 13 GLY 13 MET 21 -0.34647 + 14 GLY 13 THR 22 -0.43956 + 15 GLY 13 VAL 53 -0.57507 + 16 ILE 14 MET 21 -0.43963 + 17 GLU 15 GLY 19 -0.45483 + 18 GLU 15 VAL 20 -0.92415 + 19 THR 16 GLY 18 -1.18768 + 20 GLY 19 ARG 60 -0.63877 + 21 VAL 20 LYS 59 -0.41707 + 22 VAL 20 ARG 60 -0.54661 + 23 ALA 26 ASN 28 -0.50826 + 24 PRO 32 ILE 91 -0.35573 + 25 THR 33 ASP 90 -0.47238 + 26 LYS 34 THR 88 -0.32195 + 27 LYS 34 PHE 89 -0.49272 + 28 HIS 35 THR 88 -0.45404 + 29 SER 36 VAL 87 -0.37435 + 30 PHE 39 ARG 219 -0.68434 + 31 SER 40 LEU 220 -0.34220 + 32 THR 41 ARG 80 -0.30930 + 33 THR 41 LEU 220 -0.31058 + 34 GLU 43 ASN 45 -0.79114 + 35 GLU 43 PRO 79 -0.45495 + 36 SER 47 ASP 73 -0.34041 + 37 SER 47 GLY 74 -0.33484 + 38 ALA 48 LEU 72 -0.49154 + 39 VAL 49 ASN 71 -0.30196 + 40 VAL 49 THR 223 -0.74817 + 41 SER 50 PHE 70 -0.85499 + 42 ILE 51 GLN 69 -1.06887 + 43 HIS 52 GLY 68 -0.58780 + 44 VAL 53 SER 66 -0.83442 + 45 LEU 54 ASN 64 -0.32803 + 46 LEU 54 LYS 65 -0.54062 + 47 GLN 55 ASN 64 -0.30454 + 48 ARG 60 ALA 62 -0.87775 + 49 ALA 61 ASP 63 -0.93215 + 50 ILE 85 ALA 101 -0.41614 + 51 GLU 86 ALA 101 -0.32392 + 52 PHE 89 HIS 98 -0.39603 + 53 ASP 90 LEU 97 -0.59761 + 54 ILE 91 GLY 95 -0.43194 + 55 ILE 91 ILE 96 -0.44963 + 56 ASP 92 ASP 94 -0.78223 + 57 GLY 95 LYS 115 -0.31987 + 58 ILE 96 ILE 114 -0.35455 + 59 LEU 97 THR 113 -0.59784 + 60 HIS 98 ILE 112 -0.62429 + 61 VAL 99 LYS 111 -0.50058 + 62 SER 100 GLU 109 -0.34566 + 63 SER 100 GLN 110 -0.53695 + 64 ALA 101 LYS 108 -0.30016 + 65 LYS 102 GLY 107 -0.44299 + 66 ASP 103 ASN 105 -0.73468 + 67 LYS 115 SER 117 -0.93956 + 68 LEU 120 GLU 124 -0.43297 + 69 ASN 121 ASP 123 -1.04110 + 70 ASN 121 GLU 124 -0.56243 + 71 GLU 122 GLU 124 -1.34392 + 72 GLU 122 ILE 125 -0.59274 + 73 ASP 123 ILE 125 -1.30308 + 74 ASP 123 GLN 126 -0.59687 + 75 GLU 124 GLN 126 -1.64545 + 76 GLU 124 LYS 127 -0.68775 + 77 ILE 125 LYS 127 -1.28709 + 78 ILE 125 MET 128 -0.38325 + 79 GLN 126 MET 128 -1.11953 + 80 GLN 126 VAL 129 -0.59708 + 81 LYS 127 VAL 129 -1.46730 + 82 LYS 127 ARG 130 -0.48519 + 83 MET 128 ARG 130 -0.77978 + 84 MET 128 ASP 131 -0.42368 + 85 VAL 129 ASP 131 -1.05187 + 86 VAL 129 ALA 132 -0.31011 + 87 ARG 130 ALA 132 -0.64195 + 88 ARG 130 GLU 133 -0.33298 + 89 ASP 131 GLU 133 -1.45556 + 90 ASP 131 ALA 134 -0.45654 + 91 ALA 132 ALA 134 -0.90643 + 92 ALA 132 ASN 135 -0.50731 + 93 GLU 133 ASN 135 -1.14839 + 94 ASN 135 GLU 137 -1.45719 + 95 ASN 135 ALA 138 -0.57606 + 96 ALA 136 ALA 138 -1.05170 + 97 ALA 136 ASP 139 -0.47933 + 98 GLU 137 ASP 139 -1.39936 + 99 GLU 137 ARG 140 -0.48552 +100 ALA 138 ARG 140 -1.11902 +101 ALA 138 LYS 141 -0.54593 +102 ASP 139 LYS 141 -1.23448 +103 ASP 139 PHE 142 -0.50505 +104 ARG 140 PHE 142 -0.91005 +105 ARG 140 GLU 143 -0.57412 +106 LYS 141 GLU 143 -1.64776 +107 LYS 141 GLU 144 -0.41528 +108 PHE 142 GLU 144 -0.78602 +109 PHE 142 LEU 145 -0.35023 +110 GLU 143 LEU 145 -1.31297 +111 GLU 143 VAL 146 -0.37578 +112 GLU 144 VAL 146 -0.76864 +113 GLU 144 GLN 147 -0.35757 +114 LEU 145 GLN 147 -1.08833 +115 LEU 145 THR 148 -0.41236 +116 VAL 146 THR 148 -0.73804 +117 VAL 146 ARG 149 -0.44850 +118 GLN 147 ARG 149 -1.19297 +119 GLN 147 ASN 150 -0.41747 +120 THR 148 ASN 150 -0.85048 +121 THR 148 GLN 151 -0.31335 +122 ARG 149 GLN 151 -1.30413 +123 ARG 149 GLY 152 -0.43894 +124 ASN 150 GLY 152 -1.03286 +125 ASN 150 ASP 153 -0.38087 +126 GLN 151 ASP 153 -1.17865 +127 GLN 151 HIS 154 -0.60838 +128 GLY 152 HIS 154 -1.79005 +129 GLY 152 LEU 155 -0.85109 +130 ASP 153 LEU 155 -1.40501 +131 ASP 153 LEU 156 -0.63138 +132 HIS 154 LEU 156 -1.12972 +133 HIS 154 HIS 157 -0.58165 +134 LEU 155 HIS 157 -1.06000 +135 LEU 155 SER 158 -0.48422 +136 LEU 156 SER 158 -0.87434 +137 LEU 156 THR 159 -0.46697 +138 HIS 157 THR 159 -0.94643 +139 SER 158 ARG 160 -0.61897 +140 SER 158 LYS 161 -0.43439 +141 THR 159 LYS 161 -1.37756 +142 THR 159 GLN 162 -0.37307 +143 ARG 160 GLN 162 -0.59470 +144 LYS 161 VAL 163 -1.17004 +145 LYS 161 GLU 164 -0.44498 +146 GLN 162 GLU 164 -1.01286 +147 GLN 162 GLU 165 -0.40348 +148 VAL 163 GLU 165 -1.28820 +149 VAL 163 ALA 166 -0.42913 +150 GLU 164 ALA 166 -1.08038 +151 ALA 166 ASP 168 -0.89662 +152 ALA 166 LYS 169 -0.45316 +153 GLY 167 LYS 169 -0.68111 +154 PRO 171 ASP 173 -1.24645 +155 PRO 171 ASP 174 -0.64582 +156 ALA 172 ASP 174 -1.30925 +157 ALA 172 LYS 175 -0.47157 +158 ASP 173 LYS 175 -0.88660 +159 ASP 173 THR 176 -0.30200 +160 ASP 174 THR 176 -0.85346 +161 ASP 174 ALA 177 -0.34757 +162 LYS 175 ALA 177 -0.94366 +163 LYS 175 ILE 178 -0.43119 +164 THR 176 ILE 178 -0.98293 +165 THR 176 GLU 179 -0.37528 +166 ALA 177 GLU 179 -0.96577 +167 ALA 177 SER 180 -0.47936 +168 ILE 178 SER 180 -1.29704 +169 ILE 178 ALA 181 -0.61203 +170 GLU 179 ALA 181 -1.16875 +171 GLU 179 LEU 182 -0.46378 +172 SER 180 LEU 182 -1.07209 +173 SER 180 THR 183 -0.43086 +174 ALA 181 THR 183 -1.06928 +175 ALA 181 ALA 184 -0.47736 +176 LEU 182 ALA 184 -1.12410 +177 LEU 182 LEU 185 -0.47017 +178 THR 183 LEU 185 -1.09272 +179 THR 183 GLU 186 -0.44074 +180 ALA 184 GLU 186 -1.15590 +181 ALA 184 THR 187 -0.64434 +182 LEU 185 THR 187 -1.48335 +183 LEU 185 ALA 188 -0.64756 +184 GLU 186 ALA 188 -1.21460 +185 GLU 186 LEU 189 -0.38552 +186 THR 187 LEU 189 -1.01461 +187 ALA 188 LYS 190 -0.67173 +188 ASP 193 ALA 195 -0.99383 +189 ASP 193 ALA 196 -0.40788 +190 LYS 194 ALA 196 -1.24846 +191 LYS 194 ILE 197 -0.61213 +192 ALA 195 ILE 197 -1.30878 +193 ALA 195 GLU 198 -0.78586 +194 ALA 196 GLU 198 -1.35205 +195 ALA 196 ALA 199 -0.53369 +196 ILE 197 ALA 199 -0.99583 +197 ILE 197 LYS 200 -0.54178 +198 GLU 198 LYS 200 -1.27694 +199 GLU 198 MET 201 -0.40550 +200 ALA 199 MET 201 -0.83477 +201 ALA 199 GLN 202 -0.37271 +202 LYS 200 GLN 202 -1.36692 +203 LYS 200 GLU 203 -0.49525 +204 MET 201 GLU 203 -1.21646 +205 MET 201 LEU 204 -0.57637 +206 GLN 202 LEU 204 -1.67715 +207 GLN 202 ALA 205 -0.85167 +208 GLU 203 ALA 205 -1.44254 +209 GLU 203 GLN 206 -0.39740 +210 LEU 204 GLN 206 -0.90345 +211 LEU 204 VAL 207 -0.34807 +212 ALA 205 VAL 207 -0.65293 +213 SER 208 LYS 210 -0.95933 +214 SER 208 LEU 211 -0.44090 +215 GLN 209 LEU 211 -0.99181 +216 GLN 209 MET 212 -0.40965 +217 LYS 210 MET 212 -1.25184 +218 LYS 210 GLU 213 -0.53289 +219 LEU 211 GLU 213 -1.33435 +220 LEU 211 ILE 214 -0.76211 +221 MET 212 ILE 214 -1.37066 +222 MET 212 ALA 215 -0.58410 +223 GLU 213 ALA 215 -0.96236 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.43093 + 2 VAL 7 ASN 28 -0.56789 + 3 PRO 9 LYS 27 -0.37172 + 4 LEU 10 ALA 26 -0.39614 + 5 LEU 10 GLY 56 -0.31166 + 6 SER 11 ILE 25 -0.74640 + 7 SER 11 GLN 55 -0.82701 + 8 LEU 12 THR 23 -0.48507 + 9 LEU 12 LEU 54 -0.64801 + 10 GLY 13 THR 22 -0.43956 + 11 GLY 13 VAL 53 -0.57507 + 12 ILE 14 MET 21 -0.43963 + 13 GLU 15 VAL 20 -0.92415 + 14 THR 16 GLY 18 -1.18768 + 15 GLY 19 ARG 60 -0.63877 + 16 VAL 20 LYS 59 -0.41707 + 17 ALA 26 ASN 28 -0.50826 + 18 PRO 32 ILE 91 -0.35573 + 19 THR 33 ASP 90 -0.47238 + 20 LYS 34 PHE 89 -0.49272 + 21 HIS 35 THR 88 -0.45404 + 22 SER 36 VAL 87 -0.37435 + 23 PHE 39 ARG 219 -0.68434 + 24 SER 40 LEU 220 -0.34220 + 25 THR 41 ARG 80 -0.30930 + 26 GLU 43 ASN 45 -0.79114 + 27 GLU 43 PRO 79 -0.45495 + 28 SER 47 ASP 73 -0.34041 + 29 ALA 48 LEU 72 -0.49154 + 30 VAL 49 ASN 71 -0.30196 + 31 VAL 49 THR 223 -0.74817 + 32 SER 50 PHE 70 -0.85499 + 33 ILE 51 GLN 69 -1.06887 + 34 HIS 52 GLY 68 -0.58780 + 35 VAL 53 SER 66 -0.83442 + 36 LEU 54 LYS 65 -0.54062 + 37 GLN 55 ASN 64 -0.30454 + 38 ARG 60 ALA 62 -0.87775 + 39 ALA 61 ASP 63 -0.93215 + 40 ILE 85 ALA 101 -0.41614 + 41 PHE 89 HIS 98 -0.39603 + 42 ASP 90 LEU 97 -0.59761 + 43 ILE 91 ILE 96 -0.44963 + 44 ASP 92 ASP 94 -0.78223 + 45 GLY 95 LYS 115 -0.31987 + 46 ILE 96 ILE 114 -0.35455 + 47 LEU 97 THR 113 -0.59784 + 48 HIS 98 ILE 112 -0.62429 + 49 VAL 99 LYS 111 -0.50058 + 50 SER 100 GLN 110 -0.53695 + 51 ALA 101 LYS 108 -0.30016 + 52 LYS 102 GLY 107 -0.44299 + 53 ASP 103 ASN 105 -0.73468 + 54 LYS 115 SER 117 -0.93956 + 55 LEU 120 GLU 124 -0.43297 + 56 ASN 121 ASP 123 -1.04110 + 57 ASN 121 GLU 124 -0.56243 + 58 GLU 122 GLU 124 -1.34392 + 59 GLU 122 ILE 125 -0.59274 + 60 ASP 123 ILE 125 -1.30308 + 61 ASP 123 GLN 126 -0.59687 + 62 GLU 124 GLN 126 -1.64545 + 63 GLU 124 LYS 127 -0.68775 + 64 ILE 125 LYS 127 -1.28709 + 65 ILE 125 MET 128 -0.38325 + 66 GLN 126 MET 128 -1.11953 + 67 GLN 126 VAL 129 -0.59708 + 68 LYS 127 VAL 129 -1.46730 + 69 LYS 127 ARG 130 -0.48519 + 70 MET 128 ARG 130 -0.77978 + 71 MET 128 ASP 131 -0.42368 + 72 VAL 129 ASP 131 -1.05187 + 73 VAL 129 ALA 132 -0.31011 + 74 ARG 130 ALA 132 -0.64195 + 75 ARG 130 GLU 133 -0.33298 + 76 ASP 131 GLU 133 -1.45556 + 77 ASP 131 ALA 134 -0.45654 + 78 ALA 132 ALA 134 -0.90643 + 79 ALA 132 ASN 135 -0.50731 + 80 GLU 133 ASN 135 -1.14839 + 81 ASN 135 GLU 137 -1.45719 + 82 ASN 135 ALA 138 -0.57606 + 83 ALA 136 ALA 138 -1.05170 + 84 ALA 136 ASP 139 -0.47933 + 85 GLU 137 ASP 139 -1.39936 + 86 GLU 137 ARG 140 -0.48552 + 87 ALA 138 ARG 140 -1.11902 + 88 ALA 138 LYS 141 -0.54593 + 89 ASP 139 LYS 141 -1.23448 + 90 ASP 139 PHE 142 -0.50505 + 91 ARG 140 PHE 142 -0.91005 + 92 ARG 140 GLU 143 -0.57412 + 93 LYS 141 GLU 143 -1.64776 + 94 LYS 141 GLU 144 -0.41528 + 95 PHE 142 GLU 144 -0.78602 + 96 PHE 142 LEU 145 -0.35023 + 97 GLU 143 LEU 145 -1.31297 + 98 GLU 143 VAL 146 -0.37578 + 99 GLU 144 VAL 146 -0.76864 +100 GLU 144 GLN 147 -0.35757 +101 LEU 145 GLN 147 -1.08833 +102 LEU 145 THR 148 -0.41236 +103 VAL 146 THR 148 -0.73804 +104 VAL 146 ARG 149 -0.44850 +105 GLN 147 ARG 149 -1.19297 +106 GLN 147 ASN 150 -0.41747 +107 THR 148 ASN 150 -0.85048 +108 THR 148 GLN 151 -0.31335 +109 ARG 149 GLN 151 -1.30413 +110 ARG 149 GLY 152 -0.43894 +111 ASN 150 GLY 152 -1.03286 +112 ASN 150 ASP 153 -0.38087 +113 GLN 151 ASP 153 -1.17865 +114 GLN 151 HIS 154 -0.60838 +115 GLY 152 HIS 154 -1.79005 +116 GLY 152 LEU 155 -0.85109 +117 ASP 153 LEU 155 -1.40501 +118 ASP 153 LEU 156 -0.63138 +119 HIS 154 LEU 156 -1.12972 +120 HIS 154 HIS 157 -0.58165 +121 LEU 155 HIS 157 -1.06000 +122 LEU 155 SER 158 -0.48422 +123 LEU 156 SER 158 -0.87434 +124 LEU 156 THR 159 -0.46697 +125 HIS 157 THR 159 -0.94643 +126 SER 158 ARG 160 -0.61897 +127 SER 158 LYS 161 -0.43439 +128 THR 159 LYS 161 -1.37756 +129 THR 159 GLN 162 -0.37307 +130 ARG 160 GLN 162 -0.59470 +131 LYS 161 VAL 163 -1.17004 +132 LYS 161 GLU 164 -0.44498 +133 GLN 162 GLU 164 -1.01286 +134 GLN 162 GLU 165 -0.40348 +135 VAL 163 GLU 165 -1.28820 +136 VAL 163 ALA 166 -0.42913 +137 GLU 164 ALA 166 -1.08038 +138 ALA 166 ASP 168 -0.89662 +139 ALA 166 LYS 169 -0.45316 +140 GLY 167 LYS 169 -0.68111 +141 PRO 171 ASP 173 -1.24645 +142 PRO 171 ASP 174 -0.64582 +143 ALA 172 ASP 174 -1.30925 +144 ALA 172 LYS 175 -0.47157 +145 ASP 173 LYS 175 -0.88660 +146 ASP 173 THR 176 -0.30200 +147 ASP 174 THR 176 -0.85346 +148 ASP 174 ALA 177 -0.34757 +149 LYS 175 ALA 177 -0.94366 +150 LYS 175 ILE 178 -0.43119 +151 THR 176 ILE 178 -0.98293 +152 THR 176 GLU 179 -0.37528 +153 ALA 177 GLU 179 -0.96577 +154 ALA 177 SER 180 -0.47936 +155 ILE 178 SER 180 -1.29704 +156 ILE 178 ALA 181 -0.61203 +157 GLU 179 ALA 181 -1.16875 +158 GLU 179 LEU 182 -0.46378 +159 SER 180 LEU 182 -1.07209 +160 SER 180 THR 183 -0.43086 +161 ALA 181 THR 183 -1.06928 +162 ALA 181 ALA 184 -0.47736 +163 LEU 182 ALA 184 -1.12410 +164 LEU 182 LEU 185 -0.47017 +165 THR 183 LEU 185 -1.09272 +166 THR 183 GLU 186 -0.44074 +167 ALA 184 GLU 186 -1.15590 +168 ALA 184 THR 187 -0.64434 +169 LEU 185 THR 187 -1.48335 +170 LEU 185 ALA 188 -0.64756 +171 GLU 186 ALA 188 -1.21460 +172 GLU 186 LEU 189 -0.38552 +173 THR 187 LEU 189 -1.01461 +174 ALA 188 LYS 190 -0.67173 +175 ASP 193 ALA 195 -0.99383 +176 ASP 193 ALA 196 -0.40788 +177 LYS 194 ALA 196 -1.24846 +178 LYS 194 ILE 197 -0.61213 +179 ALA 195 ILE 197 -1.30878 +180 ALA 195 GLU 198 -0.78586 +181 ALA 196 GLU 198 -1.35205 +182 ALA 196 ALA 199 -0.53369 +183 ILE 197 ALA 199 -0.99583 +184 ILE 197 LYS 200 -0.54178 +185 GLU 198 LYS 200 -1.27694 +186 GLU 198 MET 201 -0.40550 +187 ALA 199 MET 201 -0.83477 +188 ALA 199 GLN 202 -0.37271 +189 LYS 200 GLN 202 -1.36692 +190 LYS 200 GLU 203 -0.49525 +191 MET 201 GLU 203 -1.21646 +192 MET 201 LEU 204 -0.57637 +193 GLN 202 LEU 204 -1.67715 +194 GLN 202 ALA 205 -0.85167 +195 GLU 203 ALA 205 -1.44254 +196 GLU 203 GLN 206 -0.39740 +197 LEU 204 GLN 206 -0.90345 +198 LEU 204 VAL 207 -0.34807 +199 ALA 205 VAL 207 -0.65293 +200 SER 208 LYS 210 -0.95933 +201 SER 208 LEU 211 -0.44090 +202 GLN 209 LEU 211 -0.99181 +203 GLN 209 MET 212 -0.40965 +204 LYS 210 MET 212 -1.25184 +205 LYS 210 GLU 213 -0.53289 +206 LEU 211 GLU 213 -1.33435 +207 LEU 211 ILE 214 -0.76211 +208 MET 212 ILE 214 -1.37066 +209 MET 212 ALA 215 -0.58410 +210 GLU 213 ALA 215 -0.96236 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 47 53 74 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.363874726263391 1 + roznica 0.364074649791473 1 + roznica 0.364280289485751 1 + roznica 0.364491553302583 1 + roznica 0.364708340788203 1 + roznica 0.364930542745245 1 + roznica 0.365158040987415 1 + roznica 0.365390708184189 1 + roznica 0.365628407791203 1 + roznica 0.365870994087229 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 VAL 129 ASP 131 +212 VAL 129 ALA 132 +213 ARG 130 ALA 132 +214 ARG 130 GLU 133 +215 ASP 131 GLU 133 +216 ASP 131 ALA 134 +217 ASP 131 ASN 135 +218 ALA 132 ALA 134 +219 ALA 132 ASN 135 +220 GLU 133 ASN 135 +221 ALA 134 ALA 136 +222 ASN 135 GLU 137 +223 ASN 135 ALA 138 +224 ASN 135 ASP 139 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 ALA 138 ARG 140 +230 ALA 138 LYS 141 +231 ALA 138 PHE 142 +232 ASP 139 LYS 141 +233 ASP 139 PHE 142 +234 ASP 139 GLU 143 +235 ARG 140 PHE 142 +236 ARG 140 GLU 143 +237 LYS 141 GLU 143 +238 LYS 141 GLU 144 +239 PHE 142 GLU 144 +240 PHE 142 LEU 145 +241 GLU 143 LEU 145 +242 GLU 143 VAL 146 +243 GLU 144 VAL 146 +244 GLU 144 GLN 147 +245 LEU 145 GLN 147 +246 LEU 145 THR 148 +247 LEU 145 ARG 149 +248 VAL 146 THR 148 +249 VAL 146 ARG 149 +250 VAL 146 ASN 150 +251 GLN 147 ARG 149 +252 GLN 147 ASN 150 +253 THR 148 ASN 150 +254 THR 148 GLN 151 +255 ARG 149 GLN 151 +256 ARG 149 GLY 152 +257 ASN 150 GLY 152 +258 ASN 150 ASP 153 +259 GLN 151 ASP 153 +260 GLN 151 HIS 154 +261 GLN 151 LEU 155 +262 GLY 152 HIS 154 +263 GLY 152 LEU 155 +264 GLY 152 LEU 156 +265 ASP 153 LEU 155 +266 ASP 153 LEU 156 +267 ASP 153 HIS 157 +268 HIS 154 LEU 156 +269 HIS 154 HIS 157 +270 HIS 154 SER 158 +271 LEU 155 HIS 157 +272 LEU 155 SER 158 +273 LEU 155 THR 159 +274 LEU 156 SER 158 +275 LEU 156 THR 159 +276 HIS 157 THR 159 +277 HIS 157 ARG 160 +278 SER 158 ARG 160 +279 SER 158 LYS 161 +280 SER 158 GLN 162 +281 THR 159 LYS 161 +282 THR 159 GLN 162 +283 ARG 160 GLN 162 +284 ARG 160 VAL 163 +285 LYS 161 VAL 163 +286 LYS 161 GLU 164 +287 GLN 162 GLU 164 +288 GLN 162 GLU 165 +289 VAL 163 GLU 165 +290 VAL 163 ALA 166 +291 GLU 164 ALA 166 +292 GLU 165 GLY 167 +293 ALA 166 ASP 168 +294 ALA 166 LYS 169 +295 GLY 167 LYS 169 +296 ASP 168 LEU 170 +297 LEU 170 ALA 172 +298 LEU 170 ASP 174 +299 PRO 171 ASP 173 +300 PRO 171 ASP 174 +301 PRO 171 LYS 175 +302 ALA 172 ASP 174 +303 ALA 172 LYS 175 +304 ASP 173 LYS 175 +305 ASP 173 THR 176 +306 ASP 174 THR 176 +307 ASP 174 ALA 177 +308 LYS 175 ALA 177 +309 LYS 175 ILE 178 +310 THR 176 ILE 178 +311 THR 176 GLU 179 +312 ALA 177 GLU 179 +313 ALA 177 SER 180 +314 ALA 177 ALA 181 +315 ILE 178 SER 180 +316 ILE 178 ALA 181 +317 ILE 178 LEU 182 +318 GLU 179 ALA 181 +319 GLU 179 LEU 182 +320 SER 180 LEU 182 +321 SER 180 THR 183 +322 ALA 181 THR 183 +323 ALA 181 ALA 184 +324 LEU 182 ALA 184 +325 LEU 182 LEU 185 +326 THR 183 LEU 185 +327 THR 183 GLU 186 +328 THR 183 THR 187 +329 ALA 184 GLU 186 +330 ALA 184 THR 187 +331 ALA 184 ALA 188 +332 LEU 185 THR 187 +333 LEU 185 ALA 188 +334 GLU 186 ALA 188 +335 GLU 186 LEU 189 +336 THR 187 LEU 189 +337 THR 187 LYS 190 +338 ALA 188 LYS 190 +339 LEU 189 GLY 191 +340 GLY 191 ASP 193 +341 GLU 192 LYS 194 +342 ASP 193 ALA 195 +343 ASP 193 ALA 196 +344 LYS 194 ALA 196 +345 LYS 194 ILE 197 +346 LYS 194 GLU 198 +347 ALA 195 ILE 197 +348 ALA 195 GLU 198 +349 ALA 195 ALA 199 +350 ALA 196 GLU 198 +351 ALA 196 ALA 199 +352 ALA 196 LYS 200 +353 ILE 197 ALA 199 +354 ILE 197 LYS 200 +355 ILE 197 MET 201 +356 GLU 198 LYS 200 +357 GLU 198 MET 201 +358 ALA 199 MET 201 +359 ALA 199 GLN 202 +360 LYS 200 GLN 202 +361 LYS 200 GLU 203 +362 MET 201 GLU 203 +363 MET 201 LEU 204 +364 MET 201 ALA 205 +365 GLN 202 LEU 204 +366 GLN 202 ALA 205 +367 GLN 202 GLN 206 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.729454353510 + VDW energy between peptide-group centers: -392.941765122749 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.42816 + 2 VAL 7 ASN 28 -0.56194 + 3 VAL 7 THR 29 -0.55520 + 4 PRO 9 LYS 27 -0.37281 + 5 LEU 10 ALA 26 -0.39735 + 6 LEU 10 GLN 55 -0.50117 + 7 LEU 10 GLY 56 -0.31117 + 8 SER 11 ILE 25 -0.74052 + 9 SER 11 GLN 55 -0.83313 + 10 LEU 12 THR 23 -0.48331 + 11 LEU 12 LEU 24 -0.40788 + 12 LEU 12 LEU 54 -0.65262 + 13 GLY 13 MET 21 -0.35057 + 14 GLY 13 THR 22 -0.44221 + 15 GLY 13 VAL 53 -0.57146 + 16 ILE 14 MET 21 -0.44193 + 17 GLU 15 GLY 19 -0.45001 + 18 GLU 15 VAL 20 -0.90967 + 19 THR 16 GLY 18 -1.17211 + 20 GLY 19 ARG 60 -0.64161 + 21 VAL 20 LYS 59 -0.41906 + 22 VAL 20 ARG 60 -0.54952 + 23 ALA 26 ASN 28 -0.50698 + 24 PRO 32 ILE 91 -0.35482 + 25 THR 33 ASP 90 -0.47460 + 26 LYS 34 THR 88 -0.31921 + 27 LYS 34 PHE 89 -0.49170 + 28 HIS 35 THR 88 -0.45337 + 29 SER 36 VAL 87 -0.37526 + 30 PHE 39 ARG 219 -0.68602 + 31 SER 40 LEU 220 -0.34531 + 32 THR 41 ARG 80 -0.30722 + 33 THR 41 LEU 220 -0.31329 + 34 GLU 43 ASN 45 -0.78419 + 35 GLU 43 PRO 79 -0.46734 + 36 SER 47 ASP 73 -0.33969 + 37 SER 47 GLY 74 -0.33482 + 38 ALA 48 LEU 72 -0.49238 + 39 VAL 49 ASN 71 -0.30189 + 40 VAL 49 THR 223 -0.74550 + 41 SER 50 PHE 70 -0.85319 + 42 ILE 51 GLN 69 -1.06513 + 43 HIS 52 GLY 68 -0.58422 + 44 VAL 53 SER 66 -0.83541 + 45 LEU 54 ASN 64 -0.32657 + 46 LEU 54 LYS 65 -0.54323 + 47 GLN 55 ASN 64 -0.30325 + 48 ARG 60 ALA 62 -0.87945 + 49 ALA 61 ASP 63 -0.93435 + 50 ILE 85 ALA 101 -0.41065 + 51 GLU 86 ALA 101 -0.32240 + 52 PHE 89 HIS 98 -0.39653 + 53 ASP 90 LEU 97 -0.59722 + 54 ILE 91 GLY 95 -0.43317 + 55 ILE 91 ILE 96 -0.45015 + 56 ASP 92 ASP 94 -0.78453 + 57 GLY 95 LYS 115 -0.31728 + 58 ILE 96 ILE 114 -0.35475 + 59 LEU 97 THR 113 -0.59894 + 60 HIS 98 ILE 112 -0.62411 + 61 VAL 99 LYS 111 -0.50100 + 62 SER 100 GLU 109 -0.34449 + 63 SER 100 GLN 110 -0.54187 + 64 ALA 101 LYS 108 -0.30211 + 65 LYS 102 GLY 107 -0.44597 + 66 ASP 103 ASN 105 -0.73957 + 67 LYS 115 SER 117 -0.93129 + 68 LEU 120 GLU 124 -0.43761 + 69 ASN 121 ASP 123 -1.04094 + 70 ASN 121 GLU 124 -0.57440 + 71 GLU 122 GLU 124 -1.38486 + 72 GLU 122 ILE 125 -0.59880 + 73 ASP 123 ILE 125 -1.27266 + 74 ASP 123 GLN 126 -0.59261 + 75 GLU 124 GLN 126 -1.63330 + 76 GLU 124 LYS 127 -0.68443 + 77 ILE 125 LYS 127 -1.29809 + 78 ILE 125 MET 128 -0.38079 + 79 GLN 126 MET 128 -1.12694 + 80 GLN 126 VAL 129 -0.60094 + 81 LYS 127 VAL 129 -1.47781 + 82 LYS 127 ARG 130 -0.48754 + 83 MET 128 ARG 130 -0.78111 + 84 MET 128 ASP 131 -0.42611 + 85 VAL 129 ASP 131 -1.06479 + 86 VAL 129 ALA 132 -0.30909 + 87 ARG 130 ALA 132 -0.63252 + 88 ARG 130 GLU 133 -0.32748 + 89 ASP 131 GLU 133 -1.45361 + 90 ASP 131 ALA 134 -0.45551 + 91 ALA 132 ALA 134 -0.90769 + 92 ALA 132 ASN 135 -0.51415 + 93 GLU 133 ASN 135 -1.17619 + 94 ASN 135 GLU 137 -1.44511 + 95 ASN 135 ALA 138 -0.57037 + 96 ALA 136 ALA 138 -1.05526 + 97 ALA 136 ASP 139 -0.48119 + 98 GLU 137 ASP 139 -1.42373 + 99 GLU 137 ARG 140 -0.49151 +100 ALA 138 ARG 140 -1.12279 +101 ALA 138 LYS 141 -0.54950 +102 ASP 139 LYS 141 -1.23740 +103 ASP 139 PHE 142 -0.49479 +104 ARG 140 PHE 142 -0.89207 +105 ARG 140 GLU 143 -0.56626 +106 LYS 141 GLU 143 -1.63471 +107 LYS 141 GLU 144 -0.41730 +108 PHE 142 GLU 144 -0.79319 +109 PHE 142 LEU 145 -0.35434 +110 GLU 143 LEU 145 -1.34795 +111 GLU 143 VAL 146 -0.38257 +112 GLU 144 VAL 146 -0.76233 +113 GLU 144 GLN 147 -0.35771 +114 LEU 145 GLN 147 -1.08946 +115 LEU 145 THR 148 -0.41043 +116 VAL 146 THR 148 -0.73424 +117 VAL 146 ARG 149 -0.44780 +118 GLN 147 ARG 149 -1.19037 +119 GLN 147 ASN 150 -0.41714 +120 THR 148 ASN 150 -0.84983 +121 THR 148 GLN 151 -0.31395 +122 ARG 149 GLN 151 -1.31672 +123 ARG 149 GLY 152 -0.44098 +124 ASN 150 GLY 152 -1.02309 +125 ASN 150 ASP 153 -0.37612 +126 GLN 151 ASP 153 -1.15597 +127 GLN 151 HIS 154 -0.60049 +128 GLY 152 HIS 154 -1.77408 +129 GLY 152 LEU 155 -0.84624 +130 ASP 153 LEU 155 -1.39650 +131 ASP 153 LEU 156 -0.63235 +132 HIS 154 LEU 156 -1.13072 +133 HIS 154 HIS 157 -0.58591 +134 LEU 155 HIS 157 -1.06297 +135 LEU 155 SER 158 -0.48813 +136 LEU 156 SER 158 -0.87946 +137 LEU 156 THR 159 -0.47257 +138 HIS 157 THR 159 -0.94964 +139 SER 158 ARG 160 -0.60783 +140 SER 158 LYS 161 -0.42704 +141 THR 159 LYS 161 -1.36571 +142 THR 159 GLN 162 -0.37010 +143 ARG 160 GLN 162 -0.59197 +144 LYS 161 VAL 163 -1.18791 +145 LYS 161 GLU 164 -0.45020 +146 GLN 162 GLU 164 -1.00672 +147 GLN 162 GLU 165 -0.40188 +148 VAL 163 GLU 165 -1.28498 +149 VAL 163 ALA 166 -0.42900 +150 GLU 164 ALA 166 -1.09516 +151 ALA 166 ASP 168 -0.89570 +152 ALA 166 LYS 169 -0.44809 +153 GLY 167 LYS 169 -0.67749 +154 PRO 171 ASP 173 -1.26432 +155 PRO 171 ASP 174 -0.64956 +156 ALA 172 ASP 174 -1.29997 +157 ALA 172 LYS 175 -0.47144 +158 ASP 173 LYS 175 -0.88783 +159 ASP 173 THR 176 -0.30017 +160 ASP 174 THR 176 -0.85088 +161 ASP 174 ALA 177 -0.34584 +162 LYS 175 ALA 177 -0.93757 +163 LYS 175 ILE 178 -0.42709 +164 THR 176 ILE 178 -0.97201 +165 THR 176 GLU 179 -0.37361 +166 ALA 177 GLU 179 -0.96691 +167 ALA 177 SER 180 -0.48432 +168 ILE 178 SER 180 -1.31479 +169 ILE 178 ALA 181 -0.61731 +170 GLU 179 ALA 181 -1.17098 +171 GLU 179 LEU 182 -0.46422 +172 SER 180 LEU 182 -1.07408 +173 SER 180 THR 183 -0.42812 +174 ALA 181 THR 183 -1.06041 +175 ALA 181 ALA 184 -0.47583 +176 LEU 182 ALA 184 -1.12574 +177 LEU 182 LEU 185 -0.47469 +178 THR 183 LEU 185 -1.10723 +179 THR 183 GLU 186 -0.44330 +180 ALA 184 GLU 186 -1.15130 +181 ALA 184 THR 187 -0.64780 +182 LEU 185 THR 187 -1.48655 +183 LEU 185 ALA 188 -0.64515 +184 GLU 186 ALA 188 -1.20970 +185 GLU 186 LEU 189 -0.38366 +186 THR 187 LEU 189 -1.00771 +187 ALA 188 LYS 190 -0.67028 +188 ASP 193 ALA 195 -0.99569 +189 ASP 193 ALA 196 -0.40499 +190 LYS 194 ALA 196 -1.23338 +191 LYS 194 ILE 197 -0.60943 +192 ALA 195 ILE 197 -1.30811 +193 ALA 195 GLU 198 -0.79154 +194 ALA 196 GLU 198 -1.37282 +195 ALA 196 ALA 199 -0.53693 +196 ILE 197 ALA 199 -0.99748 +197 ILE 197 LYS 200 -0.54043 +198 GLU 198 LYS 200 -1.27023 +199 GLU 198 MET 201 -0.40039 +200 ALA 199 MET 201 -0.82827 +201 ALA 199 GLN 202 -0.37235 +202 LYS 200 GLN 202 -1.37378 +203 LYS 200 GLU 203 -0.49957 +204 MET 201 GLU 203 -1.22076 +205 MET 201 LEU 204 -0.58109 +206 GLN 202 LEU 204 -1.67554 +207 GLN 202 ALA 205 -0.85786 +208 GLU 203 ALA 205 -1.45578 +209 GLU 203 GLN 206 -0.39500 +210 LEU 204 GLN 206 -0.89672 +211 LEU 204 VAL 207 -0.34727 +212 ALA 205 VAL 207 -0.65430 +213 SER 208 LYS 210 -0.96027 +214 SER 208 LEU 211 -0.44005 +215 GLN 209 LEU 211 -0.99678 +216 GLN 209 MET 212 -0.41011 +217 LYS 210 MET 212 -1.23963 +218 LYS 210 GLU 213 -0.53366 +219 LEU 211 GLU 213 -1.34403 +220 LEU 211 ILE 214 -0.76514 +221 MET 212 ILE 214 -1.36762 +222 MET 212 ALA 215 -0.58326 +223 GLU 213 ALA 215 -0.95445 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.42816 + 2 VAL 7 ASN 28 -0.56194 + 3 PRO 9 LYS 27 -0.37281 + 4 LEU 10 ALA 26 -0.39735 + 5 LEU 10 GLY 56 -0.31117 + 6 SER 11 ILE 25 -0.74052 + 7 SER 11 GLN 55 -0.83313 + 8 LEU 12 THR 23 -0.48331 + 9 LEU 12 LEU 54 -0.65262 + 10 GLY 13 THR 22 -0.44221 + 11 GLY 13 VAL 53 -0.57146 + 12 ILE 14 MET 21 -0.44193 + 13 GLU 15 VAL 20 -0.90967 + 14 THR 16 GLY 18 -1.17211 + 15 GLY 19 ARG 60 -0.64161 + 16 VAL 20 LYS 59 -0.41906 + 17 ALA 26 ASN 28 -0.50698 + 18 PRO 32 ILE 91 -0.35482 + 19 THR 33 ASP 90 -0.47460 + 20 LYS 34 PHE 89 -0.49170 + 21 HIS 35 THR 88 -0.45337 + 22 SER 36 VAL 87 -0.37526 + 23 PHE 39 ARG 219 -0.68602 + 24 SER 40 LEU 220 -0.34531 + 25 THR 41 ARG 80 -0.30722 + 26 GLU 43 ASN 45 -0.78419 + 27 GLU 43 PRO 79 -0.46734 + 28 SER 47 ASP 73 -0.33969 + 29 ALA 48 LEU 72 -0.49238 + 30 VAL 49 ASN 71 -0.30189 + 31 VAL 49 THR 223 -0.74550 + 32 SER 50 PHE 70 -0.85319 + 33 ILE 51 GLN 69 -1.06513 + 34 HIS 52 GLY 68 -0.58422 + 35 VAL 53 SER 66 -0.83541 + 36 LEU 54 LYS 65 -0.54323 + 37 GLN 55 ASN 64 -0.30325 + 38 ARG 60 ALA 62 -0.87945 + 39 ALA 61 ASP 63 -0.93435 + 40 ILE 85 ALA 101 -0.41065 + 41 PHE 89 HIS 98 -0.39653 + 42 ASP 90 LEU 97 -0.59722 + 43 ILE 91 ILE 96 -0.45015 + 44 ASP 92 ASP 94 -0.78453 + 45 GLY 95 LYS 115 -0.31728 + 46 ILE 96 ILE 114 -0.35475 + 47 LEU 97 THR 113 -0.59894 + 48 HIS 98 ILE 112 -0.62411 + 49 VAL 99 LYS 111 -0.50100 + 50 SER 100 GLN 110 -0.54187 + 51 ALA 101 LYS 108 -0.30211 + 52 LYS 102 GLY 107 -0.44597 + 53 ASP 103 ASN 105 -0.73957 + 54 LYS 115 SER 117 -0.93129 + 55 LEU 120 GLU 124 -0.43761 + 56 ASN 121 ASP 123 -1.04094 + 57 ASN 121 GLU 124 -0.57440 + 58 GLU 122 GLU 124 -1.38486 + 59 GLU 122 ILE 125 -0.59880 + 60 ASP 123 ILE 125 -1.27266 + 61 ASP 123 GLN 126 -0.59261 + 62 GLU 124 GLN 126 -1.63330 + 63 GLU 124 LYS 127 -0.68443 + 64 ILE 125 LYS 127 -1.29809 + 65 ILE 125 MET 128 -0.38079 + 66 GLN 126 MET 128 -1.12694 + 67 GLN 126 VAL 129 -0.60094 + 68 LYS 127 VAL 129 -1.47781 + 69 LYS 127 ARG 130 -0.48754 + 70 MET 128 ARG 130 -0.78111 + 71 MET 128 ASP 131 -0.42611 + 72 VAL 129 ASP 131 -1.06479 + 73 VAL 129 ALA 132 -0.30909 + 74 ARG 130 ALA 132 -0.63252 + 75 ARG 130 GLU 133 -0.32748 + 76 ASP 131 GLU 133 -1.45361 + 77 ASP 131 ALA 134 -0.45551 + 78 ALA 132 ALA 134 -0.90769 + 79 ALA 132 ASN 135 -0.51415 + 80 GLU 133 ASN 135 -1.17619 + 81 ASN 135 GLU 137 -1.44511 + 82 ASN 135 ALA 138 -0.57037 + 83 ALA 136 ALA 138 -1.05526 + 84 ALA 136 ASP 139 -0.48119 + 85 GLU 137 ASP 139 -1.42373 + 86 GLU 137 ARG 140 -0.49151 + 87 ALA 138 ARG 140 -1.12279 + 88 ALA 138 LYS 141 -0.54950 + 89 ASP 139 LYS 141 -1.23740 + 90 ASP 139 PHE 142 -0.49479 + 91 ARG 140 PHE 142 -0.89207 + 92 ARG 140 GLU 143 -0.56626 + 93 LYS 141 GLU 143 -1.63471 + 94 LYS 141 GLU 144 -0.41730 + 95 PHE 142 GLU 144 -0.79319 + 96 PHE 142 LEU 145 -0.35434 + 97 GLU 143 LEU 145 -1.34795 + 98 GLU 143 VAL 146 -0.38257 + 99 GLU 144 VAL 146 -0.76233 +100 GLU 144 GLN 147 -0.35771 +101 LEU 145 GLN 147 -1.08946 +102 LEU 145 THR 148 -0.41043 +103 VAL 146 THR 148 -0.73424 +104 VAL 146 ARG 149 -0.44780 +105 GLN 147 ARG 149 -1.19037 +106 GLN 147 ASN 150 -0.41714 +107 THR 148 ASN 150 -0.84983 +108 THR 148 GLN 151 -0.31395 +109 ARG 149 GLN 151 -1.31672 +110 ARG 149 GLY 152 -0.44098 +111 ASN 150 GLY 152 -1.02309 +112 ASN 150 ASP 153 -0.37612 +113 GLN 151 ASP 153 -1.15597 +114 GLN 151 HIS 154 -0.60049 +115 GLY 152 HIS 154 -1.77408 +116 GLY 152 LEU 155 -0.84624 +117 ASP 153 LEU 155 -1.39650 +118 ASP 153 LEU 156 -0.63235 +119 HIS 154 LEU 156 -1.13072 +120 HIS 154 HIS 157 -0.58591 +121 LEU 155 HIS 157 -1.06297 +122 LEU 155 SER 158 -0.48813 +123 LEU 156 SER 158 -0.87946 +124 LEU 156 THR 159 -0.47257 +125 HIS 157 THR 159 -0.94964 +126 SER 158 ARG 160 -0.60783 +127 SER 158 LYS 161 -0.42704 +128 THR 159 LYS 161 -1.36571 +129 THR 159 GLN 162 -0.37010 +130 ARG 160 GLN 162 -0.59197 +131 LYS 161 VAL 163 -1.18791 +132 LYS 161 GLU 164 -0.45020 +133 GLN 162 GLU 164 -1.00672 +134 GLN 162 GLU 165 -0.40188 +135 VAL 163 GLU 165 -1.28498 +136 VAL 163 ALA 166 -0.42900 +137 GLU 164 ALA 166 -1.09516 +138 ALA 166 ASP 168 -0.89570 +139 ALA 166 LYS 169 -0.44809 +140 GLY 167 LYS 169 -0.67749 +141 PRO 171 ASP 173 -1.26432 +142 PRO 171 ASP 174 -0.64956 +143 ALA 172 ASP 174 -1.29997 +144 ALA 172 LYS 175 -0.47144 +145 ASP 173 LYS 175 -0.88783 +146 ASP 173 THR 176 -0.30017 +147 ASP 174 THR 176 -0.85088 +148 ASP 174 ALA 177 -0.34584 +149 LYS 175 ALA 177 -0.93757 +150 LYS 175 ILE 178 -0.42709 +151 THR 176 ILE 178 -0.97201 +152 THR 176 GLU 179 -0.37361 +153 ALA 177 GLU 179 -0.96691 +154 ALA 177 SER 180 -0.48432 +155 ILE 178 SER 180 -1.31479 +156 ILE 178 ALA 181 -0.61731 +157 GLU 179 ALA 181 -1.17098 +158 GLU 179 LEU 182 -0.46422 +159 SER 180 LEU 182 -1.07408 +160 SER 180 THR 183 -0.42812 +161 ALA 181 THR 183 -1.06041 +162 ALA 181 ALA 184 -0.47583 +163 LEU 182 ALA 184 -1.12574 +164 LEU 182 LEU 185 -0.47469 +165 THR 183 LEU 185 -1.10723 +166 THR 183 GLU 186 -0.44330 +167 ALA 184 GLU 186 -1.15130 +168 ALA 184 THR 187 -0.64780 +169 LEU 185 THR 187 -1.48655 +170 LEU 185 ALA 188 -0.64515 +171 GLU 186 ALA 188 -1.20970 +172 GLU 186 LEU 189 -0.38366 +173 THR 187 LEU 189 -1.00771 +174 ALA 188 LYS 190 -0.67028 +175 ASP 193 ALA 195 -0.99569 +176 ASP 193 ALA 196 -0.40499 +177 LYS 194 ALA 196 -1.23338 +178 LYS 194 ILE 197 -0.60943 +179 ALA 195 ILE 197 -1.30811 +180 ALA 195 GLU 198 -0.79154 +181 ALA 196 GLU 198 -1.37282 +182 ALA 196 ALA 199 -0.53693 +183 ILE 197 ALA 199 -0.99748 +184 ILE 197 LYS 200 -0.54043 +185 GLU 198 LYS 200 -1.27023 +186 GLU 198 MET 201 -0.40039 +187 ALA 199 MET 201 -0.82827 +188 ALA 199 GLN 202 -0.37235 +189 LYS 200 GLN 202 -1.37378 +190 LYS 200 GLU 203 -0.49957 +191 MET 201 GLU 203 -1.22076 +192 MET 201 LEU 204 -0.58109 +193 GLN 202 LEU 204 -1.67554 +194 GLN 202 ALA 205 -0.85786 +195 GLU 203 ALA 205 -1.45578 +196 GLU 203 GLN 206 -0.39500 +197 LEU 204 GLN 206 -0.89672 +198 LEU 204 VAL 207 -0.34727 +199 ALA 205 VAL 207 -0.65430 +200 SER 208 LYS 210 -0.96027 +201 SER 208 LEU 211 -0.44005 +202 GLN 209 LEU 211 -0.99678 +203 GLN 209 MET 212 -0.41011 +204 LYS 210 MET 212 -1.23963 +205 LYS 210 GLU 213 -0.53366 +206 LEU 211 GLU 213 -1.34403 +207 LEU 211 ILE 214 -0.76514 +208 MET 212 ILE 214 -1.36762 +209 MET 212 ALA 215 -0.58326 +210 GLU 213 ALA 215 -0.95445 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 47 53 74 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 172 191 + helix 194 209 + helix 210 216 + roznica 0.366118393793884 1 + roznica 0.366370361447628 1 + roznica 0.366626724750300 1 + roznica 0.366887303186626 1 + roznica 0.367151908439678 1 + roznica 0.367420344875902 1 + roznica 0.367692410069800 1 + roznica 0.367967895379016 1 + roznica 0.368246586537961 1 + roznica 0.368528264273509 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 VAL 129 ASP 131 +212 VAL 129 ALA 132 +213 ARG 130 ALA 132 +214 ARG 130 GLU 133 +215 ASP 131 GLU 133 +216 ASP 131 ALA 134 +217 ASP 131 ASN 135 +218 ALA 132 ALA 134 +219 ALA 132 ASN 135 +220 GLU 133 ASN 135 +221 ALA 134 ALA 136 +222 ASN 135 GLU 137 +223 ASN 135 ALA 138 +224 ASN 135 ASP 139 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 ALA 138 ARG 140 +230 ALA 138 LYS 141 +231 ALA 138 PHE 142 +232 ASP 139 LYS 141 +233 ASP 139 PHE 142 +234 ASP 139 GLU 143 +235 ARG 140 PHE 142 +236 ARG 140 GLU 143 +237 LYS 141 GLU 143 +238 LYS 141 GLU 144 +239 PHE 142 GLU 144 +240 PHE 142 LEU 145 +241 GLU 143 LEU 145 +242 GLU 143 VAL 146 +243 GLU 144 VAL 146 +244 GLU 144 GLN 147 +245 LEU 145 GLN 147 +246 LEU 145 THR 148 +247 LEU 145 ARG 149 +248 VAL 146 THR 148 +249 VAL 146 ARG 149 +250 VAL 146 ASN 150 +251 GLN 147 ARG 149 +252 GLN 147 ASN 150 +253 THR 148 ASN 150 +254 THR 148 GLN 151 +255 ARG 149 GLN 151 +256 ARG 149 GLY 152 +257 ASN 150 GLY 152 +258 ASN 150 ASP 153 +259 GLN 151 ASP 153 +260 GLN 151 HIS 154 +261 GLN 151 LEU 155 +262 GLY 152 HIS 154 +263 GLY 152 LEU 155 +264 GLY 152 LEU 156 +265 ASP 153 LEU 155 +266 ASP 153 LEU 156 +267 ASP 153 HIS 157 +268 HIS 154 LEU 156 +269 HIS 154 HIS 157 +270 HIS 154 SER 158 +271 LEU 155 HIS 157 +272 LEU 155 SER 158 +273 LEU 155 THR 159 +274 LEU 156 SER 158 +275 LEU 156 THR 159 +276 HIS 157 THR 159 +277 HIS 157 ARG 160 +278 SER 158 ARG 160 +279 SER 158 LYS 161 +280 SER 158 GLN 162 +281 THR 159 LYS 161 +282 THR 159 GLN 162 +283 ARG 160 GLN 162 +284 ARG 160 VAL 163 +285 LYS 161 VAL 163 +286 LYS 161 GLU 164 +287 GLN 162 GLU 164 +288 GLN 162 GLU 165 +289 VAL 163 GLU 165 +290 VAL 163 ALA 166 +291 GLU 164 ALA 166 +292 GLU 165 GLY 167 +293 ALA 166 ASP 168 +294 ALA 166 LYS 169 +295 GLY 167 LYS 169 +296 ASP 168 LEU 170 +297 LEU 170 ALA 172 +298 LEU 170 ASP 173 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 ALA 205 SER 208 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -211.858251210068 + VDW energy between peptide-group centers: -392.650593254769 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.42524 + 2 VAL 7 ASN 28 -0.55656 + 3 VAL 7 THR 29 -0.55163 + 4 PRO 9 LYS 27 -0.37373 + 5 LEU 10 ALA 26 -0.39851 + 6 LEU 10 GLN 55 -0.50086 + 7 LEU 10 GLY 56 -0.31056 + 8 SER 11 ILE 25 -0.73335 + 9 SER 11 GLN 55 -0.83975 + 10 LEU 12 THR 23 -0.48163 + 11 LEU 12 LEU 24 -0.40259 + 12 LEU 12 LEU 54 -0.65696 + 13 GLY 13 MET 21 -0.35573 + 14 GLY 13 THR 22 -0.44602 + 15 GLY 13 VAL 53 -0.56784 + 16 ILE 14 MET 21 -0.44482 + 17 GLU 15 GLY 19 -0.44487 + 18 GLU 15 VAL 20 -0.89444 + 19 THR 16 GLY 18 -1.15705 + 20 GLY 19 ARG 60 -0.64294 + 21 VAL 20 LYS 59 -0.42205 + 22 VAL 20 ARG 60 -0.55281 + 23 ALA 26 ASN 28 -0.50613 + 24 PRO 32 ILE 91 -0.35338 + 25 THR 33 ASP 90 -0.47675 + 26 LYS 34 THR 88 -0.31643 + 27 LYS 34 PHE 89 -0.49020 + 28 HIS 35 THR 88 -0.45235 + 29 SER 36 VAL 87 -0.37587 + 30 PHE 39 ARG 219 -0.68749 + 31 SER 40 LEU 220 -0.34899 + 32 THR 41 ARG 80 -0.30498 + 33 THR 41 LEU 220 -0.31757 + 34 GLU 43 ASN 45 -0.77711 + 35 GLU 43 PRO 79 -0.48354 + 36 SER 47 ASP 73 -0.33788 + 37 SER 47 GLY 74 -0.33524 + 38 ALA 48 LEU 72 -0.49434 + 39 VAL 49 ASN 71 -0.30148 + 40 VAL 49 THR 223 -0.74401 + 41 SER 50 PHE 70 -0.85105 + 42 ILE 51 GLN 69 -1.06103 + 43 HIS 52 GLY 68 -0.58018 + 44 VAL 53 SER 66 -0.83483 + 45 LEU 54 ASN 64 -0.32522 + 46 LEU 54 LYS 65 -0.54466 + 47 GLN 55 ASN 64 -0.30210 + 48 ARG 60 ALA 62 -0.88183 + 49 ALA 61 ASP 63 -0.93825 + 50 ILE 85 ALA 101 -0.40276 + 51 GLU 86 ALA 101 -0.32106 + 52 PHE 89 HIS 98 -0.39697 + 53 ASP 90 LEU 97 -0.59681 + 54 ILE 91 GLY 95 -0.43509 + 55 ILE 91 ILE 96 -0.45094 + 56 ASP 92 ASP 94 -0.78731 + 57 GLY 95 LYS 115 -0.31460 + 58 ILE 96 ILE 114 -0.35491 + 59 LEU 97 THR 113 -0.60026 + 60 HIS 98 ILE 112 -0.62358 + 61 VAL 99 LYS 111 -0.50159 + 62 SER 100 GLU 109 -0.34355 + 63 SER 100 GLN 110 -0.54801 + 64 ALA 101 LYS 108 -0.30399 + 65 LYS 102 GLY 107 -0.44778 + 66 ASP 103 ASN 105 -0.74588 + 67 LYS 115 SER 117 -0.92310 + 68 LEU 120 GLU 124 -0.44265 + 69 ASN 121 ASP 123 -1.03949 + 70 ASN 121 GLU 124 -0.59137 + 71 GLU 122 GLU 124 -1.44122 + 72 GLU 122 ILE 125 -0.60551 + 73 ASP 123 ILE 125 -1.23727 + 74 ASP 123 GLN 126 -0.58699 + 75 GLU 124 GLN 126 -1.61775 + 76 GLU 124 LYS 127 -0.68165 + 77 ILE 125 LYS 127 -1.31824 + 78 ILE 125 MET 128 -0.37918 + 79 GLN 126 MET 128 -1.13514 + 80 GLN 126 VAL 129 -0.60545 + 81 LYS 127 VAL 129 -1.48374 + 82 LYS 127 ARG 130 -0.48840 + 83 MET 128 ARG 130 -0.77976 + 84 MET 128 ASP 131 -0.42895 + 85 VAL 129 ASP 131 -1.08076 + 86 VAL 129 ALA 132 -0.30775 + 87 ARG 130 ALA 132 -0.62171 + 88 ARG 130 GLU 133 -0.32013 + 89 ASP 131 GLU 133 -1.44100 + 90 ASP 131 ALA 134 -0.45325 + 91 ALA 132 ALA 134 -0.90760 + 92 ALA 132 ASN 135 -0.52283 + 93 GLU 133 ASN 135 -1.21799 + 94 ASN 135 GLU 137 -1.42978 + 95 ASN 135 ALA 138 -0.56202 + 96 ALA 136 ALA 138 -1.05503 + 97 ALA 136 ASP 139 -0.48407 + 98 GLU 137 ASP 139 -1.46588 + 99 GLU 137 ARG 140 -0.49987 +100 ALA 138 ARG 140 -1.12636 +101 ALA 138 LYS 141 -0.55498 +102 ASP 139 LYS 141 -1.24156 +103 ASP 139 PHE 142 -0.48301 +104 ARG 140 PHE 142 -0.87217 +105 ARG 140 GLU 143 -0.55745 +106 LYS 141 GLU 143 -1.61351 +107 LYS 141 GLU 144 -0.41847 +108 PHE 142 GLU 144 -0.80095 +109 PHE 142 LEU 145 -0.35873 +110 GLU 143 LEU 145 -1.38800 +111 GLU 143 VAL 146 -0.39015 +112 GLU 144 VAL 146 -0.75686 +113 GLU 144 GLN 147 -0.35801 +114 LEU 145 GLN 147 -1.08980 +115 LEU 145 THR 148 -0.40855 +116 VAL 146 THR 148 -0.73396 +117 VAL 146 ARG 149 -0.44728 +118 GLN 147 ARG 149 -1.18533 +119 GLN 147 ASN 150 -0.41591 +120 THR 148 ASN 150 -0.85003 +121 THR 148 GLN 151 -0.31391 +122 ARG 149 GLN 151 -1.33023 +123 ARG 149 GLY 152 -0.44445 +124 ASN 150 GLY 152 -1.01837 +125 ASN 150 ASP 153 -0.37163 +126 GLN 151 ASP 153 -1.13372 +127 GLN 151 HIS 154 -0.59245 +128 GLY 152 HIS 154 -1.75299 +129 GLY 152 LEU 155 -0.84046 +130 ASP 153 LEU 155 -1.38996 +131 ASP 153 LEU 156 -0.63427 +132 HIS 154 LEU 156 -1.13411 +133 HIS 154 HIS 157 -0.59005 +134 LEU 155 HIS 157 -1.06314 +135 LEU 155 SER 158 -0.49183 +136 LEU 156 SER 158 -0.88687 +137 LEU 156 THR 159 -0.47900 +138 HIS 157 THR 159 -0.95339 +139 SER 158 ARG 160 -0.59398 +140 SER 158 LYS 161 -0.41826 +141 THR 159 LYS 161 -1.35539 +142 THR 159 GLN 162 -0.36712 +143 ARG 160 GLN 162 -0.58850 +144 LYS 161 VAL 163 -1.21449 +145 LYS 161 GLU 164 -0.45658 +146 GLN 162 GLU 164 -0.99882 +147 GLN 162 GLU 165 -0.39945 +148 VAL 163 GLU 165 -1.27883 +149 VAL 163 ALA 166 -0.42817 +150 GLU 164 ALA 166 -1.11063 +151 ALA 166 ASP 168 -0.89780 +152 ALA 166 LYS 169 -0.44433 +153 GLY 167 LYS 169 -0.67375 +154 PRO 171 ASP 173 -1.28384 +155 PRO 171 ASP 174 -0.65340 +156 ALA 172 ASP 174 -1.29580 +157 ALA 172 LYS 175 -0.47188 +158 ASP 173 LYS 175 -0.88860 +159 ASP 174 THR 176 -0.84868 +160 ASP 174 ALA 177 -0.34382 +161 LYS 175 ALA 177 -0.93171 +162 LYS 175 ILE 178 -0.42305 +163 THR 176 ILE 178 -0.96075 +164 THR 176 GLU 179 -0.37249 +165 ALA 177 GLU 179 -0.97084 +166 ALA 177 SER 180 -0.49088 +167 ILE 178 SER 180 -1.33412 +168 ILE 178 ALA 181 -0.62274 +169 GLU 179 ALA 181 -1.17389 +170 GLU 179 LEU 182 -0.46385 +171 SER 180 LEU 182 -1.07286 +172 SER 180 THR 183 -0.42553 +173 ALA 181 THR 183 -1.05519 +174 ALA 181 ALA 184 -0.47568 +175 LEU 182 ALA 184 -1.13356 +176 LEU 182 LEU 185 -0.47946 +177 THR 183 LEU 185 -1.11949 +178 THR 183 GLU 186 -0.44550 +179 ALA 184 GLU 186 -1.14885 +180 ALA 184 THR 187 -0.64970 +181 LEU 185 THR 187 -1.49183 +182 LEU 185 ALA 188 -0.64300 +183 GLU 186 ALA 188 -1.20220 +184 GLU 186 LEU 189 -0.38143 +185 THR 187 LEU 189 -1.00368 +186 ALA 188 LYS 190 -0.66858 +187 ASP 193 ALA 195 -0.99997 +188 ASP 193 ALA 196 -0.40217 +189 LYS 194 ALA 196 -1.21540 +190 LYS 194 ILE 197 -0.60710 +191 ALA 195 ILE 197 -1.31211 +192 ALA 195 GLU 198 -0.79756 +193 ALA 196 GLU 198 -1.39198 +194 ALA 196 ALA 199 -0.54035 +195 ILE 197 ALA 199 -0.99929 +196 ILE 197 LYS 200 -0.53819 +197 GLU 198 LYS 200 -1.26224 +198 GLU 198 MET 201 -0.39594 +199 ALA 199 MET 201 -0.82407 +200 ALA 199 GLN 202 -0.37261 +201 LYS 200 GLN 202 -1.38406 +202 LYS 200 GLU 203 -0.50421 +203 MET 201 GLU 203 -1.22370 +204 MET 201 LEU 204 -0.58545 +205 GLN 202 LEU 204 -1.67337 +206 GLN 202 ALA 205 -0.86380 +207 GLU 203 ALA 205 -1.46932 +208 GLU 203 GLN 206 -0.39313 +209 LEU 204 GLN 206 -0.89062 +210 LEU 204 VAL 207 -0.34566 +211 ALA 205 VAL 207 -0.65275 +212 SER 208 LYS 210 -0.96188 +213 SER 208 LEU 211 -0.43970 +214 GLN 209 LEU 211 -1.00259 +215 GLN 209 MET 212 -0.41040 +216 LYS 210 MET 212 -1.23013 +217 LYS 210 GLU 213 -0.53435 +218 LEU 211 GLU 213 -1.35675 +219 LEU 211 ILE 214 -0.76998 +220 MET 212 ILE 214 -1.37024 +221 MET 212 ALA 215 -0.58338 +222 GLU 213 ALA 215 -0.94891 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.42524 + 2 VAL 7 ASN 28 -0.55656 + 3 PRO 9 LYS 27 -0.37373 + 4 LEU 10 ALA 26 -0.39851 + 5 LEU 10 GLY 56 -0.31056 + 6 SER 11 ILE 25 -0.73335 + 7 SER 11 GLN 55 -0.83975 + 8 LEU 12 THR 23 -0.48163 + 9 LEU 12 LEU 54 -0.65696 + 10 GLY 13 THR 22 -0.44602 + 11 GLY 13 VAL 53 -0.56784 + 12 ILE 14 MET 21 -0.44482 + 13 GLU 15 VAL 20 -0.89444 + 14 THR 16 GLY 18 -1.15705 + 15 GLY 19 ARG 60 -0.64294 + 16 VAL 20 LYS 59 -0.42205 + 17 ALA 26 ASN 28 -0.50613 + 18 PRO 32 ILE 91 -0.35338 + 19 THR 33 ASP 90 -0.47675 + 20 LYS 34 PHE 89 -0.49020 + 21 HIS 35 THR 88 -0.45235 + 22 SER 36 VAL 87 -0.37587 + 23 PHE 39 ARG 219 -0.68749 + 24 SER 40 LEU 220 -0.34899 + 25 THR 41 ARG 80 -0.30498 + 26 GLU 43 ASN 45 -0.77711 + 27 GLU 43 PRO 79 -0.48354 + 28 SER 47 ASP 73 -0.33788 + 29 ALA 48 LEU 72 -0.49434 + 30 VAL 49 ASN 71 -0.30148 + 31 VAL 49 THR 223 -0.74401 + 32 SER 50 PHE 70 -0.85105 + 33 ILE 51 GLN 69 -1.06103 + 34 HIS 52 GLY 68 -0.58018 + 35 VAL 53 SER 66 -0.83483 + 36 LEU 54 LYS 65 -0.54466 + 37 GLN 55 ASN 64 -0.30210 + 38 ARG 60 ALA 62 -0.88183 + 39 ALA 61 ASP 63 -0.93825 + 40 ILE 85 ALA 101 -0.40276 + 41 PHE 89 HIS 98 -0.39697 + 42 ASP 90 LEU 97 -0.59681 + 43 ILE 91 ILE 96 -0.45094 + 44 ASP 92 ASP 94 -0.78731 + 45 GLY 95 LYS 115 -0.31460 + 46 ILE 96 ILE 114 -0.35491 + 47 LEU 97 THR 113 -0.60026 + 48 HIS 98 ILE 112 -0.62358 + 49 VAL 99 LYS 111 -0.50159 + 50 SER 100 GLN 110 -0.54801 + 51 ALA 101 LYS 108 -0.30399 + 52 LYS 102 GLY 107 -0.44778 + 53 ASP 103 ASN 105 -0.74588 + 54 LYS 115 SER 117 -0.92310 + 55 LEU 120 GLU 124 -0.44265 + 56 ASN 121 ASP 123 -1.03949 + 57 ASN 121 GLU 124 -0.59137 + 58 GLU 122 GLU 124 -1.44122 + 59 GLU 122 ILE 125 -0.60551 + 60 ASP 123 ILE 125 -1.23727 + 61 ASP 123 GLN 126 -0.58699 + 62 GLU 124 GLN 126 -1.61775 + 63 GLU 124 LYS 127 -0.68165 + 64 ILE 125 LYS 127 -1.31824 + 65 ILE 125 MET 128 -0.37918 + 66 GLN 126 MET 128 -1.13514 + 67 GLN 126 VAL 129 -0.60545 + 68 LYS 127 VAL 129 -1.48374 + 69 LYS 127 ARG 130 -0.48840 + 70 MET 128 ARG 130 -0.77976 + 71 MET 128 ASP 131 -0.42895 + 72 VAL 129 ASP 131 -1.08076 + 73 VAL 129 ALA 132 -0.30775 + 74 ARG 130 ALA 132 -0.62171 + 75 ARG 130 GLU 133 -0.32013 + 76 ASP 131 GLU 133 -1.44100 + 77 ASP 131 ALA 134 -0.45325 + 78 ALA 132 ALA 134 -0.90760 + 79 ALA 132 ASN 135 -0.52283 + 80 GLU 133 ASN 135 -1.21799 + 81 ASN 135 GLU 137 -1.42978 + 82 ASN 135 ALA 138 -0.56202 + 83 ALA 136 ALA 138 -1.05503 + 84 ALA 136 ASP 139 -0.48407 + 85 GLU 137 ASP 139 -1.46588 + 86 GLU 137 ARG 140 -0.49987 + 87 ALA 138 ARG 140 -1.12636 + 88 ALA 138 LYS 141 -0.55498 + 89 ASP 139 LYS 141 -1.24156 + 90 ASP 139 PHE 142 -0.48301 + 91 ARG 140 PHE 142 -0.87217 + 92 ARG 140 GLU 143 -0.55745 + 93 LYS 141 GLU 143 -1.61351 + 94 LYS 141 GLU 144 -0.41847 + 95 PHE 142 GLU 144 -0.80095 + 96 PHE 142 LEU 145 -0.35873 + 97 GLU 143 LEU 145 -1.38800 + 98 GLU 143 VAL 146 -0.39015 + 99 GLU 144 VAL 146 -0.75686 +100 GLU 144 GLN 147 -0.35801 +101 LEU 145 GLN 147 -1.08980 +102 LEU 145 THR 148 -0.40855 +103 VAL 146 THR 148 -0.73396 +104 VAL 146 ARG 149 -0.44728 +105 GLN 147 ARG 149 -1.18533 +106 GLN 147 ASN 150 -0.41591 +107 THR 148 ASN 150 -0.85003 +108 THR 148 GLN 151 -0.31391 +109 ARG 149 GLN 151 -1.33023 +110 ARG 149 GLY 152 -0.44445 +111 ASN 150 GLY 152 -1.01837 +112 ASN 150 ASP 153 -0.37163 +113 GLN 151 ASP 153 -1.13372 +114 GLN 151 HIS 154 -0.59245 +115 GLY 152 HIS 154 -1.75299 +116 GLY 152 LEU 155 -0.84046 +117 ASP 153 LEU 155 -1.38996 +118 ASP 153 LEU 156 -0.63427 +119 HIS 154 LEU 156 -1.13411 +120 HIS 154 HIS 157 -0.59005 +121 LEU 155 HIS 157 -1.06314 +122 LEU 155 SER 158 -0.49183 +123 LEU 156 SER 158 -0.88687 +124 LEU 156 THR 159 -0.47900 +125 HIS 157 THR 159 -0.95339 +126 SER 158 ARG 160 -0.59398 +127 SER 158 LYS 161 -0.41826 +128 THR 159 LYS 161 -1.35539 +129 THR 159 GLN 162 -0.36712 +130 ARG 160 GLN 162 -0.58850 +131 LYS 161 VAL 163 -1.21449 +132 LYS 161 GLU 164 -0.45658 +133 GLN 162 GLU 164 -0.99882 +134 GLN 162 GLU 165 -0.39945 +135 VAL 163 GLU 165 -1.27883 +136 VAL 163 ALA 166 -0.42817 +137 GLU 164 ALA 166 -1.11063 +138 ALA 166 ASP 168 -0.89780 +139 ALA 166 LYS 169 -0.44433 +140 GLY 167 LYS 169 -0.67375 +141 PRO 171 ASP 173 -1.28384 +142 PRO 171 ASP 174 -0.65340 +143 ALA 172 ASP 174 -1.29580 +144 ALA 172 LYS 175 -0.47188 +145 ASP 173 LYS 175 -0.88860 +146 ASP 174 THR 176 -0.84868 +147 ASP 174 ALA 177 -0.34382 +148 LYS 175 ALA 177 -0.93171 +149 LYS 175 ILE 178 -0.42305 +150 THR 176 ILE 178 -0.96075 +151 THR 176 GLU 179 -0.37249 +152 ALA 177 GLU 179 -0.97084 +153 ALA 177 SER 180 -0.49088 +154 ILE 178 SER 180 -1.33412 +155 ILE 178 ALA 181 -0.62274 +156 GLU 179 ALA 181 -1.17389 +157 GLU 179 LEU 182 -0.46385 +158 SER 180 LEU 182 -1.07286 +159 SER 180 THR 183 -0.42553 +160 ALA 181 THR 183 -1.05519 +161 ALA 181 ALA 184 -0.47568 +162 LEU 182 ALA 184 -1.13356 +163 LEU 182 LEU 185 -0.47946 +164 THR 183 LEU 185 -1.11949 +165 THR 183 GLU 186 -0.44550 +166 ALA 184 GLU 186 -1.14885 +167 ALA 184 THR 187 -0.64970 +168 LEU 185 THR 187 -1.49183 +169 LEU 185 ALA 188 -0.64300 +170 GLU 186 ALA 188 -1.20220 +171 GLU 186 LEU 189 -0.38143 +172 THR 187 LEU 189 -1.00368 +173 ALA 188 LYS 190 -0.66858 +174 ASP 193 ALA 195 -0.99997 +175 ASP 193 ALA 196 -0.40217 +176 LYS 194 ALA 196 -1.21540 +177 LYS 194 ILE 197 -0.60710 +178 ALA 195 ILE 197 -1.31211 +179 ALA 195 GLU 198 -0.79756 +180 ALA 196 GLU 198 -1.39198 +181 ALA 196 ALA 199 -0.54035 +182 ILE 197 ALA 199 -0.99929 +183 ILE 197 LYS 200 -0.53819 +184 GLU 198 LYS 200 -1.26224 +185 GLU 198 MET 201 -0.39594 +186 ALA 199 MET 201 -0.82407 +187 ALA 199 GLN 202 -0.37261 +188 LYS 200 GLN 202 -1.38406 +189 LYS 200 GLU 203 -0.50421 +190 MET 201 GLU 203 -1.22370 +191 MET 201 LEU 204 -0.58545 +192 GLN 202 LEU 204 -1.67337 +193 GLN 202 ALA 205 -0.86380 +194 GLU 203 ALA 205 -1.46932 +195 GLU 203 GLN 206 -0.39313 +196 LEU 204 GLN 206 -0.89062 +197 LEU 204 VAL 207 -0.34566 +198 ALA 205 VAL 207 -0.65275 +199 SER 208 LYS 210 -0.96188 +200 SER 208 LEU 211 -0.43970 +201 GLN 209 LEU 211 -1.00259 +202 GLN 209 MET 212 -0.41040 +203 LYS 210 MET 212 -1.23013 +204 LYS 210 GLU 213 -0.53435 +205 LEU 211 GLU 213 -1.35675 +206 LEU 211 ILE 214 -0.76998 +207 MET 212 ILE 214 -1.37024 +208 MET 212 ALA 215 -0.58338 +209 GLU 213 ALA 215 -0.94891 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 47 53 74 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.368812772065203 1 + roznica 0.369099815123535 1 + roznica 0.369389162868398 1 + roznica 0.369680582184611 1 + roznica 0.369973838000481 1 + roznica 0.370268693815857 1 + roznica 0.370564912195000 1 + roznica 0.370862255204087 1 + roznica 0.371160484802292 1 + roznica 0.371459363153869 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 VAL 129 ASP 131 +212 VAL 129 ALA 132 +213 ARG 130 ALA 132 +214 ARG 130 GLU 133 +215 ASP 131 GLU 133 +216 ASP 131 ALA 134 +217 ASP 131 ASN 135 +218 ALA 132 ALA 134 +219 ALA 132 ASN 135 +220 GLU 133 ASN 135 +221 ALA 134 ALA 136 +222 ASN 135 GLU 137 +223 ASN 135 ALA 138 +224 ASN 135 ASP 139 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 THR 183 THR 187 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ALA 196 LYS 200 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 ILE 197 MET 201 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLN 202 GLN 206 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.044116219814 + VDW energy between peptide-group centers: -392.174919241003 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.42190 + 2 VAL 7 ASN 28 -0.55232 + 3 VAL 7 THR 29 -0.54825 + 4 PRO 9 LYS 27 -0.37463 + 5 LEU 10 ALA 26 -0.39932 + 6 LEU 10 GLN 55 -0.49989 + 7 LEU 10 GLY 56 -0.31022 + 8 SER 11 ILE 25 -0.72555 + 9 SER 11 GLN 55 -0.84686 + 10 LEU 12 THR 23 -0.47996 + 11 LEU 12 LEU 24 -0.39684 + 12 LEU 12 LEU 54 -0.66057 + 13 GLY 13 MET 21 -0.36149 + 14 GLY 13 THR 22 -0.45139 + 15 GLY 13 VAL 53 -0.56488 + 16 ILE 14 MET 21 -0.44784 + 17 GLU 15 GLY 19 -0.43931 + 18 GLU 15 VAL 20 -0.87969 + 19 THR 16 GLY 18 -1.14133 + 20 GLY 19 ARG 60 -0.64166 + 21 VAL 20 LYS 59 -0.42519 + 22 VAL 20 ARG 60 -0.55543 + 23 ALA 26 ASN 28 -0.50519 + 24 PRO 32 ILE 91 -0.35155 + 25 THR 33 ASP 90 -0.47863 + 26 LYS 34 THR 88 -0.31358 + 27 LYS 34 PHE 89 -0.48852 + 28 HIS 35 THR 88 -0.45114 + 29 SER 36 VAL 87 -0.37616 + 30 PHE 39 ARG 219 -0.68855 + 31 SER 40 LEU 220 -0.35332 + 32 THR 41 ARG 80 -0.30270 + 33 THR 41 LEU 220 -0.32305 + 34 GLU 43 ASN 45 -0.77167 + 35 GLU 43 PRO 79 -0.50210 + 36 SER 47 ASP 73 -0.33555 + 37 SER 47 GLY 74 -0.33583 + 38 ALA 48 LEU 72 -0.49748 + 39 VAL 49 ASN 71 -0.30077 + 40 VAL 49 THR 223 -0.74349 + 41 SER 50 PHE 70 -0.84918 + 42 ILE 51 GLN 69 -1.05638 + 43 HIS 52 GLY 68 -0.57619 + 44 VAL 53 SER 66 -0.83292 + 45 LEU 54 ASN 64 -0.32421 + 46 LEU 54 LYS 65 -0.54442 + 47 GLN 55 ASN 64 -0.30126 + 48 ARG 60 ALA 62 -0.88503 + 49 ALA 61 ASP 63 -0.94280 + 50 ILE 85 ALA 101 -0.39373 + 51 GLU 86 ALA 101 -0.31951 + 52 PHE 89 HIS 98 -0.39710 + 53 ASP 90 LEU 97 -0.59651 + 54 ILE 91 GLY 95 -0.43759 + 55 ILE 91 ILE 96 -0.45206 + 56 ASP 92 ASP 94 -0.79127 + 57 GLY 95 LYS 115 -0.31190 + 58 ILE 96 ILE 114 -0.35504 + 59 LEU 97 THR 113 -0.60169 + 60 HIS 98 ILE 112 -0.62241 + 61 VAL 99 LYS 111 -0.50260 + 62 SER 100 GLU 109 -0.34298 + 63 SER 100 GLN 110 -0.55473 + 64 ALA 101 LYS 108 -0.30579 + 65 LYS 102 GLY 107 -0.44866 + 66 ASP 103 ASN 105 -0.75455 + 67 LYS 115 SER 117 -0.91689 + 68 LEU 120 GLU 124 -0.44765 + 69 ASN 121 ASP 123 -1.03642 + 70 ASN 121 GLU 124 -0.61202 + 71 GLU 122 GLU 124 -1.50900 + 72 GLU 122 ILE 125 -0.61259 + 73 ASP 123 ILE 125 -1.20195 + 74 ASP 123 GLN 126 -0.58071 + 75 GLU 124 GLN 126 -1.59914 + 76 GLU 124 LYS 127 -0.67964 + 77 ILE 125 LYS 127 -1.34566 + 78 ILE 125 MET 128 -0.37811 + 79 GLN 126 MET 128 -1.14340 + 80 GLN 126 VAL 129 -0.60980 + 81 LYS 127 VAL 129 -1.48080 + 82 LYS 127 ARG 130 -0.48754 + 83 MET 128 ARG 130 -0.77676 + 84 MET 128 ASP 131 -0.43259 + 85 VAL 129 ASP 131 -1.09797 + 86 VAL 129 ALA 132 -0.30653 + 87 ARG 130 ALA 132 -0.61089 + 88 ARG 130 GLU 133 -0.31155 + 89 ASP 131 GLU 133 -1.41423 + 90 ASP 131 ALA 134 -0.44911 + 91 ALA 132 ALA 134 -0.90470 + 92 ALA 132 ASN 135 -0.53288 + 93 GLU 133 ASN 135 -1.27229 + 94 ASN 135 GLU 137 -1.40788 + 95 ASN 135 ALA 138 -0.55133 + 96 ALA 136 ALA 138 -1.05026 + 97 ALA 136 ASP 139 -0.48728 + 98 GLU 137 ASP 139 -1.52209 + 99 GLU 137 ARG 140 -0.50996 +100 ALA 138 ARG 140 -1.12775 +101 ALA 138 LYS 141 -0.56167 +102 ASP 139 LYS 141 -1.24672 +103 ASP 139 PHE 142 -0.47076 +104 ARG 140 PHE 142 -0.85164 +105 ARG 140 GLU 143 -0.54832 +106 LYS 141 GLU 143 -1.58697 +107 LYS 141 GLU 144 -0.41885 +108 PHE 142 GLU 144 -0.80883 +109 PHE 142 LEU 145 -0.36299 +110 GLU 143 LEU 145 -1.43074 +111 GLU 143 VAL 146 -0.39809 +112 GLU 144 VAL 146 -0.75304 +113 GLU 144 GLN 147 -0.35860 +114 LEU 145 GLN 147 -1.09050 +115 LEU 145 THR 148 -0.40704 +116 VAL 146 THR 148 -0.73745 +117 VAL 146 ARG 149 -0.44721 +118 GLN 147 ARG 149 -1.17890 +119 GLN 147 ASN 150 -0.41373 +120 THR 148 ASN 150 -0.85051 +121 THR 148 GLN 151 -0.31314 +122 ARG 149 GLN 151 -1.34369 +123 ARG 149 GLY 152 -0.44896 +124 ASN 150 GLY 152 -1.01922 +125 ASN 150 ASP 153 -0.36761 +126 GLN 151 ASP 153 -1.11430 +127 GLN 151 HIS 154 -0.58468 +128 GLY 152 HIS 154 -1.72949 +129 GLY 152 LEU 155 -0.83387 +130 ASP 153 LEU 155 -1.38703 +131 ASP 153 LEU 156 -0.63708 +132 HIS 154 LEU 156 -1.14021 +133 HIS 154 HIS 157 -0.59424 +134 LEU 155 HIS 157 -1.06214 +135 LEU 155 SER 158 -0.49544 +136 LEU 156 SER 158 -0.89625 +137 LEU 156 THR 159 -0.48594 +138 HIS 157 THR 159 -0.95726 +139 SER 158 ARG 160 -0.57943 +140 SER 158 LYS 161 -0.40865 +141 THR 159 LYS 161 -1.34432 +142 THR 159 GLN 162 -0.36419 +143 ARG 160 GLN 162 -0.58476 +144 LYS 161 VAL 163 -1.24848 +145 LYS 161 GLU 164 -0.46388 +146 GLN 162 GLU 164 -0.98894 +147 GLN 162 GLU 165 -0.39646 +148 VAL 163 GLU 165 -1.27003 +149 VAL 163 ALA 166 -0.42691 +150 GLU 164 ALA 166 -1.12483 +151 ALA 166 ASP 168 -0.90171 +152 ALA 166 LYS 169 -0.44216 +153 GLY 167 LYS 169 -0.67051 +154 PRO 171 ASP 173 -1.30235 +155 PRO 171 ASP 174 -0.65725 +156 ALA 172 ASP 174 -1.29829 +157 ALA 172 LYS 175 -0.47319 +158 ASP 173 LYS 175 -0.88873 +159 ASP 174 THR 176 -0.84698 +160 ASP 174 ALA 177 -0.34152 +161 LYS 175 ALA 177 -0.92610 +162 LYS 175 ILE 178 -0.41932 +163 THR 176 ILE 178 -0.95075 +164 THR 176 GLU 179 -0.37214 +165 ALA 177 GLU 179 -0.97747 +166 ALA 177 SER 180 -0.49879 +167 ILE 178 SER 180 -1.35342 +168 ILE 178 ALA 181 -0.62761 +169 GLU 179 ALA 181 -1.17509 +170 GLU 179 LEU 182 -0.46262 +171 SER 180 LEU 182 -1.06776 +172 SER 180 THR 183 -0.42329 +173 ALA 181 THR 183 -1.05349 +174 ALA 181 ALA 184 -0.47689 +175 LEU 182 ALA 184 -1.14640 +176 LEU 182 LEU 185 -0.48421 +177 THR 183 LEU 185 -1.12799 +178 THR 183 GLU 186 -0.44735 +179 ALA 184 GLU 186 -1.15056 +180 ALA 184 THR 187 -0.65009 +181 LEU 185 THR 187 -1.49729 +182 LEU 185 ALA 188 -0.64102 +183 GLU 186 ALA 188 -1.19281 +184 GLU 186 LEU 189 -0.37872 +185 THR 187 LEU 189 -1.00275 +186 ALA 188 LYS 190 -0.66667 +187 ASP 193 ALA 195 -1.00642 +188 ASP 193 ALA 196 -0.39971 +189 LYS 194 ALA 196 -1.19526 +190 LYS 194 ILE 197 -0.60486 +191 ALA 195 ILE 197 -1.31932 +192 ALA 195 GLU 198 -0.80397 +193 ALA 196 GLU 198 -1.40749 +194 ALA 196 ALA 199 -0.54381 +195 ILE 197 ALA 199 -1.00118 +196 ILE 197 LYS 200 -0.53483 +197 GLU 198 LYS 200 -1.25001 +198 GLU 198 MET 201 -0.39204 +199 ALA 199 MET 201 -0.82256 +200 ALA 199 GLN 202 -0.37337 +201 LYS 200 GLN 202 -1.39854 +202 LYS 200 GLU 203 -0.50950 +203 MET 201 GLU 203 -1.22545 +204 MET 201 LEU 204 -0.58943 +205 GLN 202 LEU 204 -1.67182 +206 GLN 202 ALA 205 -0.86876 +207 GLU 203 ALA 205 -1.47872 +208 GLU 203 GLN 206 -0.39186 +209 LEU 204 GLN 206 -0.88576 +210 LEU 204 VAL 207 -0.34317 +211 ALA 205 VAL 207 -0.64835 +212 SER 208 LYS 210 -0.96493 +213 SER 208 LEU 211 -0.44021 +214 GLN 209 LEU 211 -1.00813 +215 GLN 209 MET 212 -0.41046 +216 LYS 210 MET 212 -1.22445 +217 LYS 210 GLU 213 -0.53493 +218 LEU 211 GLU 213 -1.37062 +219 LEU 211 ILE 214 -0.77639 +220 MET 212 ILE 214 -1.37929 +221 MET 212 ALA 215 -0.58432 +222 GLU 213 ALA 215 -0.94506 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.42190 + 2 VAL 7 ASN 28 -0.55232 + 3 PRO 9 LYS 27 -0.37463 + 4 LEU 10 ALA 26 -0.39932 + 5 LEU 10 GLY 56 -0.31022 + 6 SER 11 ILE 25 -0.72555 + 7 SER 11 GLN 55 -0.84686 + 8 LEU 12 THR 23 -0.47996 + 9 LEU 12 LEU 54 -0.66057 + 10 GLY 13 THR 22 -0.45139 + 11 GLY 13 VAL 53 -0.56488 + 12 ILE 14 MET 21 -0.44784 + 13 GLU 15 VAL 20 -0.87969 + 14 THR 16 GLY 18 -1.14133 + 15 GLY 19 ARG 60 -0.64166 + 16 VAL 20 LYS 59 -0.42519 + 17 ALA 26 ASN 28 -0.50519 + 18 PRO 32 ILE 91 -0.35155 + 19 THR 33 ASP 90 -0.47863 + 20 LYS 34 PHE 89 -0.48852 + 21 HIS 35 THR 88 -0.45114 + 22 SER 36 VAL 87 -0.37616 + 23 PHE 39 ARG 219 -0.68855 + 24 SER 40 LEU 220 -0.35332 + 25 THR 41 ARG 80 -0.30270 + 26 GLU 43 ASN 45 -0.77167 + 27 GLU 43 PRO 79 -0.50210 + 28 SER 47 GLY 74 -0.33583 + 29 ALA 48 LEU 72 -0.49748 + 30 VAL 49 ASN 71 -0.30077 + 31 VAL 49 THR 223 -0.74349 + 32 SER 50 PHE 70 -0.84918 + 33 ILE 51 GLN 69 -1.05638 + 34 HIS 52 GLY 68 -0.57619 + 35 VAL 53 SER 66 -0.83292 + 36 LEU 54 LYS 65 -0.54442 + 37 GLN 55 ASN 64 -0.30126 + 38 ARG 60 ALA 62 -0.88503 + 39 ALA 61 ASP 63 -0.94280 + 40 ILE 85 ALA 101 -0.39373 + 41 PHE 89 HIS 98 -0.39710 + 42 ASP 90 LEU 97 -0.59651 + 43 ILE 91 ILE 96 -0.45206 + 44 ASP 92 ASP 94 -0.79127 + 45 GLY 95 LYS 115 -0.31190 + 46 ILE 96 ILE 114 -0.35504 + 47 LEU 97 THR 113 -0.60169 + 48 HIS 98 ILE 112 -0.62241 + 49 VAL 99 LYS 111 -0.50260 + 50 SER 100 GLN 110 -0.55473 + 51 ALA 101 LYS 108 -0.30579 + 52 LYS 102 GLY 107 -0.44866 + 53 ASP 103 ASN 105 -0.75455 + 54 LYS 115 SER 117 -0.91689 + 55 LEU 120 GLU 124 -0.44765 + 56 ASN 121 ASP 123 -1.03642 + 57 ASN 121 GLU 124 -0.61202 + 58 GLU 122 GLU 124 -1.50900 + 59 GLU 122 ILE 125 -0.61259 + 60 ASP 123 ILE 125 -1.20195 + 61 ASP 123 GLN 126 -0.58071 + 62 GLU 124 GLN 126 -1.59914 + 63 GLU 124 LYS 127 -0.67964 + 64 ILE 125 LYS 127 -1.34566 + 65 ILE 125 MET 128 -0.37811 + 66 GLN 126 MET 128 -1.14340 + 67 GLN 126 VAL 129 -0.60980 + 68 LYS 127 VAL 129 -1.48080 + 69 LYS 127 ARG 130 -0.48754 + 70 MET 128 ARG 130 -0.77676 + 71 MET 128 ASP 131 -0.43259 + 72 VAL 129 ASP 131 -1.09797 + 73 VAL 129 ALA 132 -0.30653 + 74 ARG 130 ALA 132 -0.61089 + 75 ARG 130 GLU 133 -0.31155 + 76 ASP 131 GLU 133 -1.41423 + 77 ASP 131 ALA 134 -0.44911 + 78 ALA 132 ALA 134 -0.90470 + 79 ALA 132 ASN 135 -0.53288 + 80 GLU 133 ASN 135 -1.27229 + 81 ASN 135 GLU 137 -1.40788 + 82 ASN 135 ALA 138 -0.55133 + 83 ALA 136 ALA 138 -1.05026 + 84 ALA 136 ASP 139 -0.48728 + 85 GLU 137 ASP 139 -1.52209 + 86 GLU 137 ARG 140 -0.50996 + 87 ALA 138 ARG 140 -1.12775 + 88 ALA 138 LYS 141 -0.56167 + 89 ASP 139 LYS 141 -1.24672 + 90 ASP 139 PHE 142 -0.47076 + 91 ARG 140 PHE 142 -0.85164 + 92 ARG 140 GLU 143 -0.54832 + 93 LYS 141 GLU 143 -1.58697 + 94 LYS 141 GLU 144 -0.41885 + 95 PHE 142 GLU 144 -0.80883 + 96 PHE 142 LEU 145 -0.36299 + 97 GLU 143 LEU 145 -1.43074 + 98 GLU 143 VAL 146 -0.39809 + 99 GLU 144 VAL 146 -0.75304 +100 GLU 144 GLN 147 -0.35860 +101 LEU 145 GLN 147 -1.09050 +102 LEU 145 THR 148 -0.40704 +103 VAL 146 THR 148 -0.73745 +104 VAL 146 ARG 149 -0.44721 +105 GLN 147 ARG 149 -1.17890 +106 GLN 147 ASN 150 -0.41373 +107 THR 148 ASN 150 -0.85051 +108 THR 148 GLN 151 -0.31314 +109 ARG 149 GLN 151 -1.34369 +110 ARG 149 GLY 152 -0.44896 +111 ASN 150 GLY 152 -1.01922 +112 ASN 150 ASP 153 -0.36761 +113 GLN 151 ASP 153 -1.11430 +114 GLN 151 HIS 154 -0.58468 +115 GLY 152 HIS 154 -1.72949 +116 GLY 152 LEU 155 -0.83387 +117 ASP 153 LEU 155 -1.38703 +118 ASP 153 LEU 156 -0.63708 +119 HIS 154 LEU 156 -1.14021 +120 HIS 154 HIS 157 -0.59424 +121 LEU 155 HIS 157 -1.06214 +122 LEU 155 SER 158 -0.49544 +123 LEU 156 SER 158 -0.89625 +124 LEU 156 THR 159 -0.48594 +125 HIS 157 THR 159 -0.95726 +126 SER 158 ARG 160 -0.57943 +127 SER 158 LYS 161 -0.40865 +128 THR 159 LYS 161 -1.34432 +129 THR 159 GLN 162 -0.36419 +130 ARG 160 GLN 162 -0.58476 +131 LYS 161 VAL 163 -1.24848 +132 LYS 161 GLU 164 -0.46388 +133 GLN 162 GLU 164 -0.98894 +134 GLN 162 GLU 165 -0.39646 +135 VAL 163 GLU 165 -1.27003 +136 VAL 163 ALA 166 -0.42691 +137 GLU 164 ALA 166 -1.12483 +138 ALA 166 ASP 168 -0.90171 +139 ALA 166 LYS 169 -0.44216 +140 GLY 167 LYS 169 -0.67051 +141 PRO 171 ASP 173 -1.30235 +142 PRO 171 ASP 174 -0.65725 +143 ALA 172 ASP 174 -1.29829 +144 ALA 172 LYS 175 -0.47319 +145 ASP 173 LYS 175 -0.88873 +146 ASP 174 THR 176 -0.84698 +147 ASP 174 ALA 177 -0.34152 +148 LYS 175 ALA 177 -0.92610 +149 LYS 175 ILE 178 -0.41932 +150 THR 176 ILE 178 -0.95075 +151 THR 176 GLU 179 -0.37214 +152 ALA 177 GLU 179 -0.97747 +153 ALA 177 SER 180 -0.49879 +154 ILE 178 SER 180 -1.35342 +155 ILE 178 ALA 181 -0.62761 +156 GLU 179 ALA 181 -1.17509 +157 GLU 179 LEU 182 -0.46262 +158 SER 180 LEU 182 -1.06776 +159 SER 180 THR 183 -0.42329 +160 ALA 181 THR 183 -1.05349 +161 ALA 181 ALA 184 -0.47689 +162 LEU 182 ALA 184 -1.14640 +163 LEU 182 LEU 185 -0.48421 +164 THR 183 LEU 185 -1.12799 +165 THR 183 GLU 186 -0.44735 +166 ALA 184 GLU 186 -1.15056 +167 ALA 184 THR 187 -0.65009 +168 LEU 185 THR 187 -1.49729 +169 LEU 185 ALA 188 -0.64102 +170 GLU 186 ALA 188 -1.19281 +171 GLU 186 LEU 189 -0.37872 +172 THR 187 LEU 189 -1.00275 +173 ALA 188 LYS 190 -0.66667 +174 ASP 193 ALA 195 -1.00642 +175 ASP 193 ALA 196 -0.39971 +176 LYS 194 ALA 196 -1.19526 +177 LYS 194 ILE 197 -0.60486 +178 ALA 195 ILE 197 -1.31932 +179 ALA 195 GLU 198 -0.80397 +180 ALA 196 GLU 198 -1.40749 +181 ALA 196 ALA 199 -0.54381 +182 ILE 197 ALA 199 -1.00118 +183 ILE 197 LYS 200 -0.53483 +184 GLU 198 LYS 200 -1.25001 +185 GLU 198 MET 201 -0.39204 +186 ALA 199 MET 201 -0.82256 +187 ALA 199 GLN 202 -0.37337 +188 LYS 200 GLN 202 -1.39854 +189 LYS 200 GLU 203 -0.50950 +190 MET 201 GLU 203 -1.22545 +191 MET 201 LEU 204 -0.58943 +192 GLN 202 LEU 204 -1.67182 +193 GLN 202 ALA 205 -0.86876 +194 GLU 203 ALA 205 -1.47872 +195 GLU 203 GLN 206 -0.39186 +196 LEU 204 GLN 206 -0.88576 +197 LEU 204 VAL 207 -0.34317 +198 ALA 205 VAL 207 -0.64835 +199 SER 208 LYS 210 -0.96493 +200 SER 208 LEU 211 -0.44021 +201 GLN 209 LEU 211 -1.00813 +202 GLN 209 MET 212 -0.41046 +203 LYS 210 MET 212 -1.22445 +204 LYS 210 GLU 213 -0.53493 +205 LEU 211 GLU 213 -1.37062 +206 LEU 211 ILE 214 -0.77639 +207 MET 212 ILE 214 -1.37929 +208 MET 212 ALA 215 -0.58432 +209 GLU 213 ALA 215 -0.94506 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 47 52 72 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 48 53 73 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.371758680433722 1 + roznica 0.372058172293928 1 + roznica 0.372357602796787 1 + roznica 0.372656736852110 1 + roznica 0.372955340210742 1 + roznica 0.373253179391722 1 + roznica 0.373550021561790 1 + roznica 0.373845634345257 1 + roznica 0.374139785620385 1 + roznica 0.374432243234350 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 GLU 43 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 VAL 129 ASP 131 +212 VAL 129 ALA 132 +213 ARG 130 ALA 132 +214 ARG 130 GLU 133 +215 ASP 131 GLU 133 +216 ASP 131 ALA 134 +217 ASP 131 ASN 135 +218 ALA 132 ALA 134 +219 ALA 132 ASN 135 +220 GLU 133 ASN 135 +221 ALA 134 ALA 136 +222 ASN 135 GLU 137 +223 ASN 135 ALA 138 +224 ASN 135 ASP 139 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 LEU 182 ALA 184 +327 LEU 182 LEU 185 +328 THR 183 LEU 185 +329 THR 183 GLU 186 +330 THR 183 THR 187 +331 ALA 184 GLU 186 +332 ALA 184 THR 187 +333 ALA 184 ALA 188 +334 LEU 185 THR 187 +335 LEU 185 ALA 188 +336 GLU 186 ALA 188 +337 GLU 186 LEU 189 +338 THR 187 LEU 189 +339 THR 187 LYS 190 +340 ALA 188 LYS 190 +341 LEU 189 GLY 191 +342 GLY 191 ASP 193 +343 GLU 192 LYS 194 +344 ASP 193 ALA 195 +345 ASP 193 ALA 196 +346 LYS 194 ALA 196 +347 LYS 194 ILE 197 +348 LYS 194 GLU 198 +349 ALA 195 ILE 197 +350 ALA 195 GLU 198 +351 ALA 195 ALA 199 +352 ALA 196 GLU 198 +353 ALA 196 ALA 199 +354 ALA 196 LYS 200 +355 ILE 197 ALA 199 +356 ILE 197 LYS 200 +357 ILE 197 MET 201 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 MET 201 ALA 205 +367 GLN 202 LEU 204 +368 GLN 202 ALA 205 +369 GLN 202 GLN 206 +370 GLU 203 ALA 205 +371 GLU 203 GLN 206 +372 LEU 204 GLN 206 +373 LEU 204 VAL 207 +374 ALA 205 VAL 207 +375 GLN 206 SER 208 +376 VAL 207 GLN 209 +377 SER 208 LYS 210 +378 SER 208 LEU 211 +379 GLN 209 LEU 211 +380 GLN 209 MET 212 +381 LYS 210 MET 212 +382 LYS 210 GLU 213 +383 LYS 210 ILE 214 +384 LEU 211 GLU 213 +385 LEU 211 ILE 214 +386 LEU 211 ALA 215 +387 MET 212 ILE 214 +388 MET 212 ALA 215 +389 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.251393313650 + VDW energy between peptide-group centers: -391.562949548879 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.41809 + 2 VAL 7 ASN 28 -0.54940 + 3 VAL 7 THR 29 -0.54482 + 4 PRO 9 LYS 27 -0.37555 + 5 LEU 10 ALA 26 -0.39968 + 6 LEU 10 GLN 55 -0.49858 + 7 LEU 10 GLY 56 -0.31038 + 8 SER 11 ILE 25 -0.71764 + 9 SER 11 GLN 55 -0.85424 + 10 LEU 12 THR 23 -0.47822 + 11 LEU 12 LEU 24 -0.39087 + 12 LEU 12 LEU 54 -0.66350 + 13 GLY 13 MET 21 -0.36741 + 14 GLY 13 THR 22 -0.45849 + 15 GLY 13 VAL 53 -0.56289 + 16 ILE 14 MET 21 -0.45063 + 17 GLU 15 GLY 19 -0.43327 + 18 GLU 15 VAL 20 -0.86649 + 19 THR 16 GLY 18 -1.12394 + 20 GLY 19 ARG 60 -0.63749 + 21 VAL 20 LYS 59 -0.42768 + 22 VAL 20 ARG 60 -0.55657 + 23 ALA 26 ASN 28 -0.50373 + 24 PRO 32 ILE 91 -0.34957 + 25 THR 33 ASP 90 -0.48018 + 26 LYS 34 THR 88 -0.31067 + 27 LYS 34 PHE 89 -0.48695 + 28 HIS 35 THR 88 -0.45003 + 29 SER 36 VAL 87 -0.37612 + 30 PHE 39 ARG 219 -0.68903 + 31 SER 40 LEU 220 -0.35834 + 32 THR 41 ARG 80 -0.30053 + 33 THR 41 LEU 220 -0.32934 + 34 GLU 43 ASN 45 -0.76906 + 35 GLU 43 PRO 79 -0.52132 + 36 SER 47 ASP 73 -0.33337 + 37 SER 47 GLY 74 -0.33628 + 38 ALA 48 LEU 72 -0.50144 + 39 VAL 49 THR 223 -0.74356 + 40 SER 50 PHE 70 -0.84802 + 41 ILE 51 GLN 69 -1.05093 + 42 HIS 52 GLY 68 -0.57259 + 43 VAL 53 SER 66 -0.82994 + 44 LEU 54 ASN 64 -0.32363 + 45 LEU 54 LYS 65 -0.54251 + 46 GLN 55 ASN 64 -0.30083 + 47 ARG 60 ALA 62 -0.88889 + 48 ALA 61 ASP 63 -0.94675 + 49 ILE 85 ALA 101 -0.38469 + 50 GLU 86 ALA 101 -0.31763 + 51 PHE 89 HIS 98 -0.39686 + 52 ASP 90 LEU 97 -0.59636 + 53 ILE 91 GLY 95 -0.44036 + 54 ILE 91 ILE 96 -0.45351 + 55 ASP 92 ASP 94 -0.79699 + 56 GLY 95 LYS 115 -0.30926 + 57 ILE 96 ILE 114 -0.35525 + 58 LEU 97 THR 113 -0.60305 + 59 HIS 98 ILE 112 -0.62067 + 60 VAL 99 LYS 111 -0.50421 + 61 SER 100 GLU 109 -0.34277 + 62 SER 100 GLN 110 -0.56135 + 63 ALA 101 LYS 108 -0.30743 + 64 ALA 101 GLU 109 -0.30046 + 65 LYS 102 GLY 107 -0.44881 + 66 ASP 103 ASN 105 -0.76595 + 67 LYS 115 SER 117 -0.91360 + 68 LEU 120 GLU 124 -0.45225 + 69 ASN 121 ASP 123 -1.03216 + 70 ASN 121 GLU 124 -0.63447 + 71 GLU 122 GLU 124 -1.58251 + 72 GLU 122 ILE 125 -0.61989 + 73 ASP 123 ILE 125 -1.17108 + 74 ASP 123 GLN 126 -0.57452 + 75 GLU 124 GLN 126 -1.57813 + 76 GLU 124 LYS 127 -0.67846 + 77 ILE 125 LYS 127 -1.37772 + 78 ILE 125 MET 128 -0.37726 + 79 GLN 126 MET 128 -1.15139 + 80 GLN 126 VAL 129 -0.61335 + 81 LYS 127 VAL 129 -1.46759 + 82 LYS 127 ARG 130 -0.48514 + 83 MET 128 ARG 130 -0.77335 + 84 MET 128 ASP 131 -0.43712 + 85 VAL 129 ASP 131 -1.11461 + 86 VAL 129 ALA 132 -0.30578 + 87 ARG 130 ALA 132 -0.60111 + 88 ARG 130 GLU 133 -0.30248 + 89 ASP 131 GLU 133 -1.37431 + 90 ASP 131 ALA 134 -0.44289 + 91 ALA 132 ALA 134 -0.89803 + 92 ALA 132 ASN 135 -0.54363 + 93 GLU 133 ASN 135 -1.33548 + 94 ASN 135 GLU 137 -1.37816 + 95 ASN 135 ALA 138 -0.53931 + 96 ALA 136 ALA 138 -1.04172 + 97 ALA 136 ASP 139 -0.48998 + 98 GLU 137 ASP 139 -1.58498 + 99 GLU 137 ARG 140 -0.52081 +100 ALA 138 ARG 140 -1.12551 +101 ALA 138 LYS 141 -0.56869 +102 ASP 139 LYS 141 -1.25280 +103 ASP 139 PHE 142 -0.45916 +104 ARG 140 PHE 142 -0.83177 +105 ARG 140 GLU 143 -0.53956 +106 LYS 141 GLU 143 -1.55884 +107 LYS 141 GLU 144 -0.41867 +108 PHE 142 GLU 144 -0.81645 +109 PHE 142 LEU 145 -0.36666 +110 GLU 143 LEU 145 -1.47308 +111 GLU 143 VAL 146 -0.40583 +112 GLU 144 VAL 146 -0.75120 +113 GLU 144 GLN 147 -0.35972 +114 LEU 145 GLN 147 -1.09340 +115 LEU 145 THR 148 -0.40615 +116 VAL 146 THR 148 -0.74392 +117 VAL 146 ARG 149 -0.44766 +118 GLN 147 ARG 149 -1.17219 +119 GLN 147 ASN 150 -0.41068 +120 THR 148 ASN 150 -0.85054 +121 THR 148 GLN 151 -0.31166 +122 ARG 149 GLN 151 -1.35648 +123 ARG 149 GLY 152 -0.45396 +124 ASN 150 GLY 152 -1.02475 +125 ASN 150 ASP 153 -0.36411 +126 GLN 151 ASP 153 -1.09925 +127 GLN 151 HIS 154 -0.57757 +128 GLY 152 HIS 154 -1.70690 +129 GLY 152 LEU 155 -0.82692 +130 ASP 153 LEU 155 -1.38854 +131 ASP 153 LEU 156 -0.64059 +132 HIS 154 LEU 156 -1.14864 +133 HIS 154 HIS 157 -0.59866 +134 LEU 155 HIS 157 -1.06175 +135 LEU 155 SER 158 -0.49912 +136 LEU 156 SER 158 -0.90681 +137 LEU 156 THR 159 -0.49295 +138 HIS 157 THR 159 -0.96062 +139 SER 158 ARG 160 -0.56603 +140 SER 158 LYS 161 -0.39892 +141 THR 159 LYS 161 -1.33064 +142 THR 159 GLN 162 -0.36140 +143 ARG 160 GLN 162 -0.58139 +144 LYS 161 VAL 163 -1.28702 +145 LYS 161 GLU 164 -0.47166 +146 GLN 162 GLU 164 -0.97725 +147 GLN 162 GLU 165 -0.39321 +148 VAL 163 GLU 165 -1.25911 +149 VAL 163 ALA 166 -0.42559 +150 GLU 164 ALA 166 -1.13689 +151 ALA 166 ASP 168 -0.90573 +152 ALA 166 LYS 169 -0.44130 +153 GLY 167 LYS 169 -0.66816 +154 PRO 171 ASP 173 -1.31713 +155 PRO 171 ASP 174 -0.66097 +156 ALA 172 ASP 174 -1.30722 +157 ALA 172 LYS 175 -0.47551 +158 ASP 173 LYS 175 -0.88817 +159 ASP 174 THR 176 -0.84560 +160 ASP 174 ALA 177 -0.33905 +161 LYS 175 ALA 177 -0.92076 +162 LYS 175 ILE 178 -0.41611 +163 THR 176 ILE 178 -0.94333 +164 THR 176 GLU 179 -0.37270 +165 ALA 177 GLU 179 -0.98626 +166 ALA 177 SER 180 -0.50747 +167 ILE 178 SER 180 -1.37084 +168 ILE 178 ALA 181 -0.63122 +169 GLU 179 ALA 181 -1.17289 +170 GLU 179 LEU 182 -0.46071 +171 SER 180 LEU 182 -1.05934 +172 SER 180 THR 183 -0.42160 +173 ALA 181 THR 183 -1.05480 +174 ALA 181 ALA 184 -0.47923 +175 LEU 182 ALA 184 -1.16171 +176 LEU 182 LEU 185 -0.48870 +177 THR 183 LEU 185 -1.13238 +178 THR 183 GLU 186 -0.44893 +179 ALA 184 GLU 186 -1.15715 +180 ALA 184 THR 187 -0.64925 +181 LEU 185 THR 187 -1.50063 +182 LEU 185 ALA 188 -0.63905 +183 GLU 186 ALA 188 -1.18298 +184 GLU 186 LEU 189 -0.37562 +185 THR 187 LEU 189 -1.00440 +186 ALA 188 LYS 190 -0.66470 +187 ASP 193 ALA 195 -1.01400 +188 ASP 193 ALA 196 -0.39783 +189 LYS 194 ALA 196 -1.17491 +190 LYS 194 ILE 197 -0.60252 +191 ALA 195 ILE 197 -1.32744 +192 ALA 195 GLU 198 -0.81065 +193 ALA 196 GLU 198 -1.41832 +194 ALA 196 ALA 199 -0.54715 +195 ILE 197 ALA 199 -1.00315 +196 ILE 197 LYS 200 -0.53050 +197 GLU 198 LYS 200 -1.23241 +198 GLU 198 MET 201 -0.38862 +199 ALA 199 MET 201 -0.82350 +200 ALA 199 GLN 202 -0.37443 +201 LYS 200 GLN 202 -1.41700 +202 LYS 200 GLU 203 -0.51556 +203 MET 201 GLU 203 -1.22654 +204 MET 201 LEU 204 -0.59307 +205 GLN 202 LEU 204 -1.67169 +206 GLN 202 ALA 205 -0.87213 +207 GLU 203 ALA 205 -1.48082 +208 GLU 203 GLN 206 -0.39113 +209 LEU 204 GLN 206 -0.88252 +210 LEU 204 VAL 207 -0.34000 +211 ALA 205 VAL 207 -0.64170 +212 SER 208 LYS 210 -0.97019 +213 SER 208 LEU 211 -0.44171 +214 GLN 209 LEU 211 -1.01215 +215 GLN 209 MET 212 -0.41030 +216 LYS 210 MET 212 -1.22260 +217 LYS 210 GLU 213 -0.53532 +218 LEU 211 GLU 213 -1.38336 +219 LEU 211 ILE 214 -0.78403 +220 MET 212 ILE 214 -1.39444 +221 MET 212 ALA 215 -0.58581 +222 GLU 213 ALA 215 -0.94173 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.41809 + 2 VAL 7 ASN 28 -0.54940 + 3 PRO 9 LYS 27 -0.37555 + 4 LEU 10 ALA 26 -0.39968 + 5 LEU 10 GLY 56 -0.31038 + 6 SER 11 ILE 25 -0.71764 + 7 SER 11 GLN 55 -0.85424 + 8 LEU 12 THR 23 -0.47822 + 9 LEU 12 LEU 54 -0.66350 + 10 GLY 13 THR 22 -0.45849 + 11 GLY 13 VAL 53 -0.56289 + 12 ILE 14 MET 21 -0.45063 + 13 GLU 15 VAL 20 -0.86649 + 14 THR 16 GLY 18 -1.12394 + 15 GLY 19 ARG 60 -0.63749 + 16 VAL 20 LYS 59 -0.42768 + 17 ALA 26 ASN 28 -0.50373 + 18 PRO 32 ILE 91 -0.34957 + 19 THR 33 ASP 90 -0.48018 + 20 LYS 34 PHE 89 -0.48695 + 21 HIS 35 THR 88 -0.45003 + 22 SER 36 VAL 87 -0.37612 + 23 PHE 39 ARG 219 -0.68903 + 24 SER 40 LEU 220 -0.35834 + 25 THR 41 ARG 80 -0.30053 + 26 GLU 43 ASN 45 -0.76906 + 27 GLU 43 PRO 79 -0.52132 + 28 SER 47 GLY 74 -0.33628 + 29 ALA 48 LEU 72 -0.50144 + 30 VAL 49 THR 223 -0.74356 + 31 SER 50 PHE 70 -0.84802 + 32 ILE 51 GLN 69 -1.05093 + 33 HIS 52 GLY 68 -0.57259 + 34 VAL 53 SER 66 -0.82994 + 35 LEU 54 LYS 65 -0.54251 + 36 GLN 55 ASN 64 -0.30083 + 37 ARG 60 ALA 62 -0.88889 + 38 ALA 61 ASP 63 -0.94675 + 39 ILE 85 ALA 101 -0.38469 + 40 PHE 89 HIS 98 -0.39686 + 41 ASP 90 LEU 97 -0.59636 + 42 ILE 91 ILE 96 -0.45351 + 43 ASP 92 ASP 94 -0.79699 + 44 GLY 95 LYS 115 -0.30926 + 45 ILE 96 ILE 114 -0.35525 + 46 LEU 97 THR 113 -0.60305 + 47 HIS 98 ILE 112 -0.62067 + 48 VAL 99 LYS 111 -0.50421 + 49 SER 100 GLN 110 -0.56135 + 50 ALA 101 LYS 108 -0.30743 + 51 LYS 102 GLY 107 -0.44881 + 52 ASP 103 ASN 105 -0.76595 + 53 LYS 115 SER 117 -0.91360 + 54 LEU 120 GLU 124 -0.45225 + 55 ASN 121 ASP 123 -1.03216 + 56 ASN 121 GLU 124 -0.63447 + 57 GLU 122 GLU 124 -1.58251 + 58 GLU 122 ILE 125 -0.61989 + 59 ASP 123 ILE 125 -1.17108 + 60 ASP 123 GLN 126 -0.57452 + 61 GLU 124 GLN 126 -1.57813 + 62 GLU 124 LYS 127 -0.67846 + 63 ILE 125 LYS 127 -1.37772 + 64 ILE 125 MET 128 -0.37726 + 65 GLN 126 MET 128 -1.15139 + 66 GLN 126 VAL 129 -0.61335 + 67 LYS 127 VAL 129 -1.46759 + 68 LYS 127 ARG 130 -0.48514 + 69 MET 128 ARG 130 -0.77335 + 70 MET 128 ASP 131 -0.43712 + 71 VAL 129 ASP 131 -1.11461 + 72 VAL 129 ALA 132 -0.30578 + 73 ARG 130 ALA 132 -0.60111 + 74 ARG 130 GLU 133 -0.30248 + 75 ASP 131 GLU 133 -1.37431 + 76 ASP 131 ALA 134 -0.44289 + 77 ALA 132 ALA 134 -0.89803 + 78 ALA 132 ASN 135 -0.54363 + 79 GLU 133 ASN 135 -1.33548 + 80 ASN 135 GLU 137 -1.37816 + 81 ASN 135 ALA 138 -0.53931 + 82 ALA 136 ALA 138 -1.04172 + 83 ALA 136 ASP 139 -0.48998 + 84 GLU 137 ASP 139 -1.58498 + 85 GLU 137 ARG 140 -0.52081 + 86 ALA 138 ARG 140 -1.12551 + 87 ALA 138 LYS 141 -0.56869 + 88 ASP 139 LYS 141 -1.25280 + 89 ASP 139 PHE 142 -0.45916 + 90 ARG 140 PHE 142 -0.83177 + 91 ARG 140 GLU 143 -0.53956 + 92 LYS 141 GLU 143 -1.55884 + 93 LYS 141 GLU 144 -0.41867 + 94 PHE 142 GLU 144 -0.81645 + 95 PHE 142 LEU 145 -0.36666 + 96 GLU 143 LEU 145 -1.47308 + 97 GLU 143 VAL 146 -0.40583 + 98 GLU 144 VAL 146 -0.75120 + 99 GLU 144 GLN 147 -0.35972 +100 LEU 145 GLN 147 -1.09340 +101 LEU 145 THR 148 -0.40615 +102 VAL 146 THR 148 -0.74392 +103 VAL 146 ARG 149 -0.44766 +104 GLN 147 ARG 149 -1.17219 +105 GLN 147 ASN 150 -0.41068 +106 THR 148 ASN 150 -0.85054 +107 THR 148 GLN 151 -0.31166 +108 ARG 149 GLN 151 -1.35648 +109 ARG 149 GLY 152 -0.45396 +110 ASN 150 GLY 152 -1.02475 +111 ASN 150 ASP 153 -0.36411 +112 GLN 151 ASP 153 -1.09925 +113 GLN 151 HIS 154 -0.57757 +114 GLY 152 HIS 154 -1.70690 +115 GLY 152 LEU 155 -0.82692 +116 ASP 153 LEU 155 -1.38854 +117 ASP 153 LEU 156 -0.64059 +118 HIS 154 LEU 156 -1.14864 +119 HIS 154 HIS 157 -0.59866 +120 LEU 155 HIS 157 -1.06175 +121 LEU 155 SER 158 -0.49912 +122 LEU 156 SER 158 -0.90681 +123 LEU 156 THR 159 -0.49295 +124 HIS 157 THR 159 -0.96062 +125 SER 158 ARG 160 -0.56603 +126 SER 158 LYS 161 -0.39892 +127 THR 159 LYS 161 -1.33064 +128 THR 159 GLN 162 -0.36140 +129 ARG 160 GLN 162 -0.58139 +130 LYS 161 VAL 163 -1.28702 +131 LYS 161 GLU 164 -0.47166 +132 GLN 162 GLU 164 -0.97725 +133 GLN 162 GLU 165 -0.39321 +134 VAL 163 GLU 165 -1.25911 +135 VAL 163 ALA 166 -0.42559 +136 GLU 164 ALA 166 -1.13689 +137 ALA 166 ASP 168 -0.90573 +138 ALA 166 LYS 169 -0.44130 +139 GLY 167 LYS 169 -0.66816 +140 PRO 171 ASP 173 -1.31713 +141 PRO 171 ASP 174 -0.66097 +142 ALA 172 ASP 174 -1.30722 +143 ALA 172 LYS 175 -0.47551 +144 ASP 173 LYS 175 -0.88817 +145 ASP 174 THR 176 -0.84560 +146 ASP 174 ALA 177 -0.33905 +147 LYS 175 ALA 177 -0.92076 +148 LYS 175 ILE 178 -0.41611 +149 THR 176 ILE 178 -0.94333 +150 THR 176 GLU 179 -0.37270 +151 ALA 177 GLU 179 -0.98626 +152 ALA 177 SER 180 -0.50747 +153 ILE 178 SER 180 -1.37084 +154 ILE 178 ALA 181 -0.63122 +155 GLU 179 ALA 181 -1.17289 +156 GLU 179 LEU 182 -0.46071 +157 SER 180 LEU 182 -1.05934 +158 SER 180 THR 183 -0.42160 +159 ALA 181 THR 183 -1.05480 +160 ALA 181 ALA 184 -0.47923 +161 LEU 182 ALA 184 -1.16171 +162 LEU 182 LEU 185 -0.48870 +163 THR 183 LEU 185 -1.13238 +164 THR 183 GLU 186 -0.44893 +165 ALA 184 GLU 186 -1.15715 +166 ALA 184 THR 187 -0.64925 +167 LEU 185 THR 187 -1.50063 +168 LEU 185 ALA 188 -0.63905 +169 GLU 186 ALA 188 -1.18298 +170 GLU 186 LEU 189 -0.37562 +171 THR 187 LEU 189 -1.00440 +172 ALA 188 LYS 190 -0.66470 +173 ASP 193 ALA 195 -1.01400 +174 ASP 193 ALA 196 -0.39783 +175 LYS 194 ALA 196 -1.17491 +176 LYS 194 ILE 197 -0.60252 +177 ALA 195 ILE 197 -1.32744 +178 ALA 195 GLU 198 -0.81065 +179 ALA 196 GLU 198 -1.41832 +180 ALA 196 ALA 199 -0.54715 +181 ILE 197 ALA 199 -1.00315 +182 ILE 197 LYS 200 -0.53050 +183 GLU 198 LYS 200 -1.23241 +184 GLU 198 MET 201 -0.38862 +185 ALA 199 MET 201 -0.82350 +186 ALA 199 GLN 202 -0.37443 +187 LYS 200 GLN 202 -1.41700 +188 LYS 200 GLU 203 -0.51556 +189 MET 201 GLU 203 -1.22654 +190 MET 201 LEU 204 -0.59307 +191 GLN 202 LEU 204 -1.67169 +192 GLN 202 ALA 205 -0.87213 +193 GLU 203 ALA 205 -1.48082 +194 GLU 203 GLN 206 -0.39113 +195 LEU 204 GLN 206 -0.88252 +196 LEU 204 VAL 207 -0.34000 +197 ALA 205 VAL 207 -0.64170 +198 SER 208 LYS 210 -0.97019 +199 SER 208 LEU 211 -0.44171 +200 GLN 209 LEU 211 -1.01215 +201 GLN 209 MET 212 -0.41030 +202 LYS 210 MET 212 -1.22260 +203 LYS 210 GLU 213 -0.53532 +204 LEU 211 GLU 213 -1.38336 +205 LEU 211 ILE 214 -0.78403 +206 MET 212 ILE 214 -1.39444 +207 MET 212 ALA 215 -0.58581 +208 GLU 213 ALA 215 -0.94173 +Helix 1 121 135 +Helix 2 136 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.374722775477341 1 + roznica 0.375011148527478 1 + roznica 0.375297128382784 1 + roznica 0.375580479793740 1 + roznica 0.375860965963024 1 + roznica 0.376138348271239 1 + roznica 0.376412386045256 1 + roznica 0.376682836348403 1 + roznica 0.376949453854060 1 + roznica 0.377211990764834 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 ARG 80 + 89 GLU 43 ASN 45 + 90 GLU 43 PRO 79 + 91 ASP 44 GLN 46 + 92 ASP 44 PRO 77 + 93 ASP 44 ALA 78 + 94 ASP 44 PRO 79 + 95 ASN 45 SER 47 + 96 ASN 45 PRO 77 + 97 GLN 46 ALA 48 + 98 SER 47 ASP 73 + 99 SER 47 GLY 74 +100 ALA 48 ASN 71 +101 ALA 48 LEU 72 +102 ALA 48 ASP 73 +103 ALA 48 THR 223 +104 VAL 49 PHE 70 +105 VAL 49 ASN 71 +106 VAL 49 LEU 222 +107 VAL 49 THR 223 +108 SER 50 GLN 69 +109 SER 50 PHE 70 +110 SER 50 ASN 71 +111 ILE 51 GLY 68 +112 ILE 51 GLN 69 +113 ILE 51 PHE 70 +114 HIS 52 SER 66 +115 HIS 52 LEU 67 +116 HIS 52 GLY 68 +117 HIS 52 GLN 69 +118 VAL 53 LYS 65 +119 VAL 53 SER 66 +120 VAL 53 LEU 67 +121 LEU 54 ASN 64 +122 LEU 54 LYS 65 +123 LEU 54 SER 66 +124 GLN 55 ASN 64 +125 GLY 56 ARG 58 +126 GLU 57 LYS 59 +127 ARG 58 ARG 60 +128 LYS 59 ALA 61 +129 ARG 60 ALA 62 +130 ARG 60 ASP 63 +131 ALA 61 ASP 63 +132 ALA 62 ASN 64 +133 LYS 65 LEU 67 +134 SER 66 GLY 68 +135 ILE 75 PRO 77 +136 ALA 78 ARG 80 +137 PRO 79 GLY 81 +138 ARG 80 MET 82 +139 GLY 81 PRO 83 +140 ILE 85 ALA 101 +141 ILE 85 LYS 102 +142 GLU 86 SER 100 +143 GLU 86 ALA 101 +144 VAL 87 VAL 99 +145 VAL 87 SER 100 +146 THR 88 HIS 98 +147 THR 88 VAL 99 +148 PHE 89 LEU 97 +149 PHE 89 HIS 98 +150 ASP 90 ILE 96 +151 ASP 90 LEU 97 +152 ILE 91 ALA 93 +153 ILE 91 ASP 94 +154 ILE 91 GLY 95 +155 ILE 91 ILE 96 +156 ILE 91 LEU 97 +157 ASP 92 ASP 94 +158 ASP 92 GLY 95 +159 ALA 93 GLY 95 +160 GLY 95 LYS 115 +161 ILE 96 THR 113 +162 ILE 96 ILE 114 +163 ILE 96 LYS 115 +164 LEU 97 ILE 112 +165 LEU 97 THR 113 +166 HIS 98 LYS 111 +167 HIS 98 ILE 112 +168 HIS 98 THR 113 +169 VAL 99 GLN 110 +170 VAL 99 LYS 111 +171 SER 100 GLU 109 +172 SER 100 GLN 110 +173 ALA 101 LYS 108 +174 ALA 101 GLU 109 +175 LYS 102 LYS 104 +176 LYS 102 SER 106 +177 LYS 102 GLY 107 +178 LYS 102 LYS 108 +179 ASP 103 ASN 105 +180 ASP 103 SER 106 +181 LYS 104 SER 106 +182 ASN 105 GLY 107 +183 ILE 114 ALA 116 +184 LYS 115 SER 117 +185 ALA 116 SER 118 +186 LEU 120 GLU 122 +187 LEU 120 ASP 123 +188 LEU 120 GLU 124 +189 ASN 121 ASP 123 +190 ASN 121 GLU 124 +191 ASN 121 ILE 125 +192 GLU 122 GLU 124 +193 GLU 122 ILE 125 +194 GLU 122 GLN 126 +195 ASP 123 ILE 125 +196 ASP 123 GLN 126 +197 ASP 123 LYS 127 +198 GLU 124 GLN 126 +199 GLU 124 LYS 127 +200 ILE 125 LYS 127 +201 ILE 125 MET 128 +202 GLN 126 MET 128 +203 GLN 126 VAL 129 +204 GLN 126 ARG 130 +205 LYS 127 VAL 129 +206 LYS 127 ARG 130 +207 LYS 127 ASP 131 +208 MET 128 ARG 130 +209 MET 128 ASP 131 +210 VAL 129 ASP 131 +211 VAL 129 ALA 132 +212 ARG 130 ALA 132 +213 ARG 130 GLU 133 +214 ASP 131 GLU 133 +215 ASP 131 ALA 134 +216 ASP 131 ASN 135 +217 ALA 132 ALA 134 +218 ALA 132 ASN 135 +219 GLU 133 ASN 135 +220 ALA 134 ALA 136 +221 ASN 135 GLU 137 +222 ASN 135 ALA 138 +223 ALA 136 ALA 138 +224 ALA 136 ASP 139 +225 GLU 137 ASP 139 +226 GLU 137 ARG 140 +227 GLU 137 LYS 141 +228 ALA 138 ARG 140 +229 ALA 138 LYS 141 +230 ALA 138 PHE 142 +231 ASP 139 LYS 141 +232 ASP 139 PHE 142 +233 ASP 139 GLU 143 +234 ARG 140 PHE 142 +235 ARG 140 GLU 143 +236 ARG 140 GLU 144 +237 LYS 141 GLU 143 +238 LYS 141 GLU 144 +239 PHE 142 GLU 144 +240 PHE 142 LEU 145 +241 GLU 143 LEU 145 +242 GLU 143 VAL 146 +243 GLU 144 VAL 146 +244 GLU 144 GLN 147 +245 LEU 145 GLN 147 +246 LEU 145 THR 148 +247 LEU 145 ARG 149 +248 VAL 146 THR 148 +249 VAL 146 ARG 149 +250 VAL 146 ASN 150 +251 GLN 147 ARG 149 +252 GLN 147 ASN 150 +253 THR 148 ASN 150 +254 THR 148 GLN 151 +255 ARG 149 GLN 151 +256 ARG 149 GLY 152 +257 ASN 150 GLY 152 +258 ASN 150 ASP 153 +259 GLN 151 ASP 153 +260 GLN 151 HIS 154 +261 GLN 151 LEU 155 +262 GLY 152 HIS 154 +263 GLY 152 LEU 155 +264 GLY 152 LEU 156 +265 ASP 153 LEU 155 +266 ASP 153 LEU 156 +267 ASP 153 HIS 157 +268 HIS 154 LEU 156 +269 HIS 154 HIS 157 +270 HIS 154 SER 158 +271 LEU 155 HIS 157 +272 LEU 155 SER 158 +273 LEU 155 THR 159 +274 LEU 156 SER 158 +275 LEU 156 THR 159 +276 HIS 157 THR 159 +277 HIS 157 ARG 160 +278 SER 158 ARG 160 +279 SER 158 LYS 161 +280 SER 158 GLN 162 +281 THR 159 LYS 161 +282 THR 159 GLN 162 +283 ARG 160 GLN 162 +284 ARG 160 VAL 163 +285 LYS 161 VAL 163 +286 LYS 161 GLU 164 +287 GLN 162 GLU 164 +288 GLN 162 GLU 165 +289 VAL 163 GLU 165 +290 VAL 163 ALA 166 +291 GLU 164 ALA 166 +292 GLU 165 GLY 167 +293 ALA 166 ASP 168 +294 ALA 166 LYS 169 +295 GLY 167 LYS 169 +296 ASP 168 LEU 170 +297 LEU 170 ALA 172 +298 LEU 170 ASP 173 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.446690378143 + VDW energy between peptide-group centers: -390.888858092083 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.41397 + 2 VAL 7 ASN 28 -0.54759 + 3 VAL 7 THR 29 -0.54115 + 4 PRO 9 LYS 27 -0.37645 + 5 LEU 10 ALA 26 -0.39982 + 6 LEU 10 GLN 55 -0.49746 + 7 LEU 10 GLY 56 -0.31100 + 8 SER 11 ILE 25 -0.70980 + 9 SER 11 GLN 55 -0.86143 + 10 LEU 12 THR 23 -0.47637 + 11 LEU 12 LEU 24 -0.38507 + 12 LEU 12 LEU 54 -0.66634 + 13 GLY 13 MET 21 -0.37322 + 14 GLY 13 THR 22 -0.46705 + 15 GLY 13 VAL 53 -0.56174 + 16 ILE 14 MET 21 -0.45295 + 17 GLU 15 GLY 19 -0.42682 + 18 GLU 15 VAL 20 -0.85570 + 19 THR 16 GLY 18 -1.10454 + 20 GLY 19 ARG 60 -0.63105 + 21 VAL 20 LYS 59 -0.42889 + 22 VAL 20 ARG 60 -0.55581 + 23 ALA 26 ASN 28 -0.50153 + 24 PRO 32 ILE 91 -0.34776 + 25 THR 33 ASP 90 -0.48148 + 26 LYS 34 THR 88 -0.30775 + 27 LYS 34 PHE 89 -0.48568 + 28 HIS 35 THR 88 -0.44937 + 29 SER 36 VAL 87 -0.37575 + 30 PHE 39 ARG 219 -0.68878 + 31 SER 40 LEU 220 -0.36403 + 32 THR 41 LEU 220 -0.33608 + 33 GLU 43 ASN 45 -0.76972 + 34 GLU 43 PRO 79 -0.53925 + 35 SER 47 ASP 73 -0.33195 + 36 SER 47 GLY 74 -0.33635 + 37 ALA 48 LEU 72 -0.50555 + 38 VAL 49 THR 223 -0.74373 + 39 SER 50 PHE 70 -0.84780 + 40 ILE 51 GLN 69 -1.04461 + 41 HIS 52 GLY 68 -0.56946 + 42 VAL 53 SER 66 -0.82612 + 43 LEU 54 ASN 64 -0.32339 + 44 LEU 54 LYS 65 -0.53923 + 45 GLN 55 ASN 64 -0.30081 + 46 ARG 60 ALA 62 -0.89300 + 47 ALA 61 ASP 63 -0.94913 + 48 ILE 85 ALA 101 -0.37632 + 49 GLU 86 ALA 101 -0.31568 + 50 PHE 89 HIS 98 -0.39638 + 51 ASP 90 LEU 97 -0.59633 + 52 ILE 91 GLY 95 -0.44297 + 53 ILE 91 ILE 96 -0.45522 + 54 ASP 92 ASP 94 -0.80468 + 55 GLY 95 LYS 115 -0.30677 + 56 ILE 96 ILE 114 -0.35574 + 57 LEU 97 THR 113 -0.60420 + 58 HIS 98 ILE 112 -0.61877 + 59 VAL 99 LYS 111 -0.50653 + 60 SER 100 GLU 109 -0.34271 + 61 SER 100 GLN 110 -0.56724 + 62 ALA 101 LYS 108 -0.30874 + 63 ALA 101 GLU 109 -0.30179 + 64 LYS 102 GLY 107 -0.44834 + 65 ASP 103 ASN 105 -0.77957 + 66 LYS 115 SER 117 -0.91303 + 67 LEU 120 GLU 124 -0.45618 + 68 ASN 121 ASP 123 -1.02772 + 69 ASN 121 GLU 124 -0.65633 + 70 GLU 122 GLU 124 -1.65437 + 71 GLU 122 ILE 125 -0.62721 + 72 ASP 123 ILE 125 -1.14785 + 73 ASP 123 GLN 126 -0.56927 + 74 GLU 124 GLN 126 -1.55617 + 75 GLU 124 LYS 127 -0.67796 + 76 ILE 125 LYS 127 -1.41106 + 77 ILE 125 MET 128 -0.37629 + 78 GLN 126 MET 128 -1.15885 + 79 GLN 126 VAL 129 -0.61569 + 80 LYS 127 VAL 129 -1.44622 + 81 LYS 127 ARG 130 -0.48180 + 82 MET 128 ARG 130 -0.77077 + 83 MET 128 ASP 131 -0.44234 + 84 VAL 129 ASP 131 -1.12922 + 85 VAL 129 ALA 132 -0.30572 + 86 ARG 130 ALA 132 -0.59306 + 87 ASP 131 GLU 133 -1.32657 + 88 ASP 131 ALA 134 -0.43495 + 89 ALA 132 ALA 134 -0.88761 + 90 ALA 132 ASN 135 -0.55411 + 91 GLU 133 ASN 135 -1.40135 + 92 ASN 135 GLU 137 -1.34259 + 93 ASN 135 ALA 138 -0.52738 + 94 ALA 136 ALA 138 -1.03123 + 95 ALA 136 ASP 139 -0.49139 + 96 GLU 137 ASP 139 -1.64420 + 97 GLU 137 ARG 140 -0.53113 + 98 ALA 138 ARG 140 -1.11932 + 99 ALA 138 LYS 141 -0.57518 +100 ASP 139 LYS 141 -1.25982 +101 ASP 139 PHE 142 -0.44929 +102 ARG 140 PHE 142 -0.81390 +103 ARG 140 GLU 143 -0.53188 +104 LYS 141 GLU 143 -1.53301 +105 LYS 141 GLU 144 -0.41820 +106 PHE 142 GLU 144 -0.82357 +107 PHE 142 LEU 145 -0.36939 +108 GLU 143 LEU 145 -1.51149 +109 GLU 143 VAL 146 -0.41277 +110 GLU 144 VAL 146 -0.75120 +111 GLU 144 GLN 147 -0.36154 +112 LEU 145 GLN 147 -1.10022 +113 LEU 145 THR 148 -0.40610 +114 VAL 146 THR 148 -0.75188 +115 VAL 146 ARG 149 -0.44857 +116 GLN 147 ARG 149 -1.16628 +117 GLN 147 ASN 150 -0.40700 +118 THR 148 ASN 150 -0.84937 +119 THR 148 GLN 151 -0.30957 +120 ARG 149 GLN 151 -1.36815 +121 ARG 149 GLY 152 -0.45882 +122 ASN 150 GLY 152 -1.03294 +123 ASN 150 ASP 153 -0.36105 +124 GLN 151 ASP 153 -1.08895 +125 GLN 151 HIS 154 -0.57138 +126 GLY 152 HIS 154 -1.68808 +127 GLY 152 LEU 155 -0.82028 +128 ASP 153 LEU 155 -1.39434 +129 ASP 153 LEU 156 -0.64447 +130 HIS 154 LEU 156 -1.15853 +131 HIS 154 HIS 157 -0.60347 +132 LEU 155 HIS 157 -1.06340 +133 LEU 155 SER 158 -0.50297 +134 LEU 156 SER 158 -0.91745 +135 LEU 156 THR 159 -0.49949 +136 HIS 157 THR 159 -0.96278 +137 SER 158 ARG 160 -0.55521 +138 SER 158 LYS 161 -0.38989 +139 THR 159 LYS 161 -1.31373 +140 THR 159 GLN 162 -0.35889 +141 ARG 160 GLN 162 -0.57900 +142 LYS 161 VAL 163 -1.32553 +143 LYS 161 GLU 164 -0.47929 +144 GLN 162 GLU 164 -0.96457 +145 GLN 162 GLU 165 -0.38999 +146 VAL 163 GLU 165 -1.24682 +147 VAL 163 ALA 166 -0.42452 +148 GLU 164 ALA 166 -1.14697 +149 ALA 166 ASP 168 -0.90807 +150 ALA 166 LYS 169 -0.44104 +151 GLY 167 LYS 169 -0.66672 +152 PRO 171 ASP 173 -1.32627 +153 PRO 171 ASP 174 -0.66442 +154 ALA 172 ASP 174 -1.32092 +155 ALA 172 LYS 175 -0.47875 +156 ASP 173 LYS 175 -0.88700 +157 ASP 174 THR 176 -0.84427 +158 ASP 174 ALA 177 -0.33663 +159 LYS 175 ALA 177 -0.91593 +160 LYS 175 ILE 178 -0.41365 +161 THR 176 ILE 178 -0.93923 +162 THR 176 GLU 179 -0.37412 +163 ALA 177 GLU 179 -0.99624 +164 ALA 177 SER 180 -0.51605 +165 ILE 178 SER 180 -1.38465 +166 ILE 178 ALA 181 -0.63312 +167 GLU 179 ALA 181 -1.16721 +168 GLU 179 LEU 182 -0.45856 +169 SER 180 LEU 182 -1.04909 +170 SER 180 THR 183 -0.42059 +171 ALA 181 THR 183 -1.05840 +172 ALA 181 ALA 184 -0.48234 +173 LEU 182 ALA 184 -1.17654 +174 LEU 182 LEU 185 -0.49280 +175 THR 183 LEU 185 -1.13343 +176 THR 183 GLU 186 -0.45033 +177 ALA 184 GLU 186 -1.16797 +178 ALA 184 THR 187 -0.64761 +179 LEU 185 THR 187 -1.49988 +180 LEU 185 ALA 188 -0.63694 +181 GLU 186 ALA 188 -1.17449 +182 GLU 186 LEU 189 -0.37239 +183 THR 187 LEU 189 -1.00752 +184 ALA 188 LYS 190 -0.66285 +185 ASP 193 ALA 195 -1.02122 +186 ASP 193 ALA 196 -0.39670 +187 LYS 194 ALA 196 -1.15711 +188 LYS 194 ILE 197 -0.60008 +189 ALA 195 ILE 197 -1.33397 +190 ALA 195 GLU 198 -0.81720 +191 ALA 196 GLU 198 -1.42456 +192 ALA 196 ALA 199 -0.55025 +193 ILE 197 ALA 199 -1.00522 +194 ILE 197 LYS 200 -0.52569 +195 GLU 198 LYS 200 -1.21072 +196 GLU 198 MET 201 -0.38570 +197 ALA 199 MET 201 -0.82615 +198 ALA 199 GLN 202 -0.37555 +199 LYS 200 GLN 202 -1.43803 +200 LYS 200 GLU 203 -0.52226 +201 MET 201 GLU 203 -1.22772 +202 MET 201 LEU 204 -0.59647 +203 GLN 202 LEU 204 -1.67315 +204 GLN 202 ALA 205 -0.87367 +205 GLU 203 ALA 205 -1.47499 +206 GLU 203 GLN 206 -0.39077 +207 LEU 204 GLN 206 -0.88096 +208 LEU 204 VAL 207 -0.33648 +209 ALA 205 VAL 207 -0.63377 +210 SER 208 LYS 210 -0.97818 +211 SER 208 LEU 211 -0.44417 +212 GLN 209 LEU 211 -1.01378 +213 GLN 209 MET 212 -0.40999 +214 LYS 210 MET 212 -1.22362 +215 LYS 210 GLU 213 -0.53534 +216 LEU 211 GLU 213 -1.39284 +217 LEU 211 ILE 214 -0.79244 +218 MET 212 ILE 214 -1.41431 +219 MET 212 ALA 215 -0.58759 +220 GLU 213 ALA 215 -0.93777 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.41397 + 2 VAL 7 ASN 28 -0.54759 + 3 PRO 9 LYS 27 -0.37645 + 4 LEU 10 ALA 26 -0.39982 + 5 LEU 10 GLY 56 -0.31100 + 6 SER 11 ILE 25 -0.70980 + 7 SER 11 GLN 55 -0.86143 + 8 LEU 12 THR 23 -0.47637 + 9 LEU 12 LEU 54 -0.66634 + 10 GLY 13 THR 22 -0.46705 + 11 GLY 13 VAL 53 -0.56174 + 12 ILE 14 MET 21 -0.45295 + 13 GLU 15 VAL 20 -0.85570 + 14 THR 16 GLY 18 -1.10454 + 15 GLY 19 ARG 60 -0.63105 + 16 VAL 20 LYS 59 -0.42889 + 17 ALA 26 ASN 28 -0.50153 + 18 PRO 32 ILE 91 -0.34776 + 19 THR 33 ASP 90 -0.48148 + 20 LYS 34 PHE 89 -0.48568 + 21 HIS 35 THR 88 -0.44937 + 22 SER 36 VAL 87 -0.37575 + 23 PHE 39 ARG 219 -0.68878 + 24 SER 40 LEU 220 -0.36403 + 25 GLU 43 ASN 45 -0.76972 + 26 GLU 43 PRO 79 -0.53925 + 27 SER 47 GLY 74 -0.33635 + 28 ALA 48 LEU 72 -0.50555 + 29 VAL 49 THR 223 -0.74373 + 30 SER 50 PHE 70 -0.84780 + 31 ILE 51 GLN 69 -1.04461 + 32 HIS 52 GLY 68 -0.56946 + 33 VAL 53 SER 66 -0.82612 + 34 LEU 54 LYS 65 -0.53923 + 35 GLN 55 ASN 64 -0.30081 + 36 ARG 60 ALA 62 -0.89300 + 37 ALA 61 ASP 63 -0.94913 + 38 ILE 85 ALA 101 -0.37632 + 39 PHE 89 HIS 98 -0.39638 + 40 ASP 90 LEU 97 -0.59633 + 41 ILE 91 ILE 96 -0.45522 + 42 ASP 92 ASP 94 -0.80468 + 43 GLY 95 LYS 115 -0.30677 + 44 ILE 96 ILE 114 -0.35574 + 45 LEU 97 THR 113 -0.60420 + 46 HIS 98 ILE 112 -0.61877 + 47 VAL 99 LYS 111 -0.50653 + 48 SER 100 GLN 110 -0.56724 + 49 ALA 101 LYS 108 -0.30874 + 50 LYS 102 GLY 107 -0.44834 + 51 ASP 103 ASN 105 -0.77957 + 52 LYS 115 SER 117 -0.91303 + 53 LEU 120 GLU 124 -0.45618 + 54 ASN 121 ASP 123 -1.02772 + 55 ASN 121 GLU 124 -0.65633 + 56 GLU 122 GLU 124 -1.65437 + 57 GLU 122 ILE 125 -0.62721 + 58 ASP 123 ILE 125 -1.14785 + 59 ASP 123 GLN 126 -0.56927 + 60 GLU 124 GLN 126 -1.55617 + 61 GLU 124 LYS 127 -0.67796 + 62 ILE 125 LYS 127 -1.41106 + 63 ILE 125 MET 128 -0.37629 + 64 GLN 126 MET 128 -1.15885 + 65 GLN 126 VAL 129 -0.61569 + 66 LYS 127 VAL 129 -1.44622 + 67 LYS 127 ARG 130 -0.48180 + 68 MET 128 ARG 130 -0.77077 + 69 MET 128 ASP 131 -0.44234 + 70 VAL 129 ASP 131 -1.12922 + 71 VAL 129 ALA 132 -0.30572 + 72 ARG 130 ALA 132 -0.59306 + 73 ASP 131 GLU 133 -1.32657 + 74 ASP 131 ALA 134 -0.43495 + 75 ALA 132 ALA 134 -0.88761 + 76 ALA 132 ASN 135 -0.55411 + 77 GLU 133 ASN 135 -1.40135 + 78 ASN 135 GLU 137 -1.34259 + 79 ASN 135 ALA 138 -0.52738 + 80 ALA 136 ALA 138 -1.03123 + 81 ALA 136 ASP 139 -0.49139 + 82 GLU 137 ASP 139 -1.64420 + 83 GLU 137 ARG 140 -0.53113 + 84 ALA 138 ARG 140 -1.11932 + 85 ALA 138 LYS 141 -0.57518 + 86 ASP 139 LYS 141 -1.25982 + 87 ASP 139 PHE 142 -0.44929 + 88 ARG 140 PHE 142 -0.81390 + 89 ARG 140 GLU 143 -0.53188 + 90 LYS 141 GLU 143 -1.53301 + 91 LYS 141 GLU 144 -0.41820 + 92 PHE 142 GLU 144 -0.82357 + 93 PHE 142 LEU 145 -0.36939 + 94 GLU 143 LEU 145 -1.51149 + 95 GLU 143 VAL 146 -0.41277 + 96 GLU 144 VAL 146 -0.75120 + 97 GLU 144 GLN 147 -0.36154 + 98 LEU 145 GLN 147 -1.10022 + 99 LEU 145 THR 148 -0.40610 +100 VAL 146 THR 148 -0.75188 +101 VAL 146 ARG 149 -0.44857 +102 GLN 147 ARG 149 -1.16628 +103 GLN 147 ASN 150 -0.40700 +104 THR 148 ASN 150 -0.84937 +105 THR 148 GLN 151 -0.30957 +106 ARG 149 GLN 151 -1.36815 +107 ARG 149 GLY 152 -0.45882 +108 ASN 150 GLY 152 -1.03294 +109 ASN 150 ASP 153 -0.36105 +110 GLN 151 ASP 153 -1.08895 +111 GLN 151 HIS 154 -0.57138 +112 GLY 152 HIS 154 -1.68808 +113 GLY 152 LEU 155 -0.82028 +114 ASP 153 LEU 155 -1.39434 +115 ASP 153 LEU 156 -0.64447 +116 HIS 154 LEU 156 -1.15853 +117 HIS 154 HIS 157 -0.60347 +118 LEU 155 HIS 157 -1.06340 +119 LEU 155 SER 158 -0.50297 +120 LEU 156 SER 158 -0.91745 +121 LEU 156 THR 159 -0.49949 +122 HIS 157 THR 159 -0.96278 +123 SER 158 ARG 160 -0.55521 +124 SER 158 LYS 161 -0.38989 +125 THR 159 LYS 161 -1.31373 +126 THR 159 GLN 162 -0.35889 +127 ARG 160 GLN 162 -0.57900 +128 LYS 161 VAL 163 -1.32553 +129 LYS 161 GLU 164 -0.47929 +130 GLN 162 GLU 164 -0.96457 +131 GLN 162 GLU 165 -0.38999 +132 VAL 163 GLU 165 -1.24682 +133 VAL 163 ALA 166 -0.42452 +134 GLU 164 ALA 166 -1.14697 +135 ALA 166 ASP 168 -0.90807 +136 ALA 166 LYS 169 -0.44104 +137 GLY 167 LYS 169 -0.66672 +138 PRO 171 ASP 173 -1.32627 +139 PRO 171 ASP 174 -0.66442 +140 ALA 172 ASP 174 -1.32092 +141 ALA 172 LYS 175 -0.47875 +142 ASP 173 LYS 175 -0.88700 +143 ASP 174 THR 176 -0.84427 +144 ASP 174 ALA 177 -0.33663 +145 LYS 175 ALA 177 -0.91593 +146 LYS 175 ILE 178 -0.41365 +147 THR 176 ILE 178 -0.93923 +148 THR 176 GLU 179 -0.37412 +149 ALA 177 GLU 179 -0.99624 +150 ALA 177 SER 180 -0.51605 +151 ILE 178 SER 180 -1.38465 +152 ILE 178 ALA 181 -0.63312 +153 GLU 179 ALA 181 -1.16721 +154 GLU 179 LEU 182 -0.45856 +155 SER 180 LEU 182 -1.04909 +156 SER 180 THR 183 -0.42059 +157 ALA 181 THR 183 -1.05840 +158 ALA 181 ALA 184 -0.48234 +159 LEU 182 ALA 184 -1.17654 +160 LEU 182 LEU 185 -0.49280 +161 THR 183 LEU 185 -1.13343 +162 THR 183 GLU 186 -0.45033 +163 ALA 184 GLU 186 -1.16797 +164 ALA 184 THR 187 -0.64761 +165 LEU 185 THR 187 -1.49988 +166 LEU 185 ALA 188 -0.63694 +167 GLU 186 ALA 188 -1.17449 +168 GLU 186 LEU 189 -0.37239 +169 THR 187 LEU 189 -1.00752 +170 ALA 188 LYS 190 -0.66285 +171 ASP 193 ALA 195 -1.02122 +172 ASP 193 ALA 196 -0.39670 +173 LYS 194 ALA 196 -1.15711 +174 LYS 194 ILE 197 -0.60008 +175 ALA 195 ILE 197 -1.33397 +176 ALA 195 GLU 198 -0.81720 +177 ALA 196 GLU 198 -1.42456 +178 ALA 196 ALA 199 -0.55025 +179 ILE 197 ALA 199 -1.00522 +180 ILE 197 LYS 200 -0.52569 +181 GLU 198 LYS 200 -1.21072 +182 GLU 198 MET 201 -0.38570 +183 ALA 199 MET 201 -0.82615 +184 ALA 199 GLN 202 -0.37555 +185 LYS 200 GLN 202 -1.43803 +186 LYS 200 GLU 203 -0.52226 +187 MET 201 GLU 203 -1.22772 +188 MET 201 LEU 204 -0.59647 +189 GLN 202 LEU 204 -1.67315 +190 GLN 202 ALA 205 -0.87367 +191 GLU 203 ALA 205 -1.47499 +192 GLU 203 GLN 206 -0.39077 +193 LEU 204 GLN 206 -0.88096 +194 LEU 204 VAL 207 -0.33648 +195 ALA 205 VAL 207 -0.63377 +196 SER 208 LYS 210 -0.97818 +197 SER 208 LEU 211 -0.44417 +198 GLN 209 LEU 211 -1.01378 +199 GLN 209 MET 212 -0.40999 +200 LYS 210 MET 212 -1.22362 +201 LYS 210 GLU 213 -0.53534 +202 LEU 211 GLU 213 -1.39284 +203 LEU 211 ILE 214 -0.79244 +204 MET 212 ILE 214 -1.41431 +205 MET 212 ALA 215 -0.58759 +206 GLU 213 ALA 215 -0.93777 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.377470204047906 1 + roznica 0.377723833755997 1 + roznica 0.377972624955350 1 + roznica 0.378216320704223 1 + roznica 0.378454662385438 1 + roznica 0.378687390129370 1 + roznica 0.378914243314871 1 + roznica 0.379134961164935 1 + roznica 0.379349283423041 1 + roznica 0.379556951074366 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 ILE 91 + 59 ILE 31 ASP 92 + 60 PRO 32 ASP 90 + 61 PRO 32 ILE 91 + 62 THR 33 PHE 89 + 63 THR 33 ASP 90 + 64 LYS 34 THR 88 + 65 LYS 34 PHE 89 + 66 HIS 35 VAL 87 + 67 HIS 35 THR 88 + 68 SER 36 GLU 86 + 69 SER 36 VAL 87 + 70 GLN 37 GLU 86 + 71 VAL 38 GLN 84 + 72 VAL 38 ASN 218 + 73 PHE 39 PRO 83 + 74 PHE 39 GLN 84 + 75 PHE 39 ASN 218 + 76 PHE 39 ARG 219 + 77 PHE 39 LEU 220 + 78 SER 40 ARG 80 + 79 SER 40 GLY 81 + 80 SER 40 MET 82 + 81 SER 40 PRO 83 + 82 SER 40 ARG 219 + 83 SER 40 LEU 220 + 84 THR 41 ARG 80 + 85 THR 41 LEU 220 + 86 THR 41 LEU 221 + 87 ALA 42 ARG 80 + 88 GLU 43 ASN 45 + 89 GLU 43 PRO 79 + 90 ASP 44 GLN 46 + 91 ASP 44 PRO 77 + 92 ASP 44 ALA 78 + 93 ASP 44 PRO 79 + 94 ASN 45 SER 47 + 95 ASN 45 PRO 77 + 96 GLN 46 ALA 48 + 97 SER 47 ASP 73 + 98 SER 47 GLY 74 + 99 ALA 48 ASN 71 +100 ALA 48 LEU 72 +101 ALA 48 ASP 73 +102 ALA 48 THR 223 +103 VAL 49 PHE 70 +104 VAL 49 ASN 71 +105 VAL 49 LEU 222 +106 VAL 49 THR 223 +107 SER 50 GLN 69 +108 SER 50 PHE 70 +109 SER 50 ASN 71 +110 ILE 51 GLY 68 +111 ILE 51 GLN 69 +112 ILE 51 PHE 70 +113 HIS 52 SER 66 +114 HIS 52 LEU 67 +115 HIS 52 GLY 68 +116 HIS 52 GLN 69 +117 VAL 53 LYS 65 +118 VAL 53 SER 66 +119 VAL 53 LEU 67 +120 LEU 54 ASN 64 +121 LEU 54 LYS 65 +122 LEU 54 SER 66 +123 GLN 55 ASN 64 +124 GLY 56 ARG 58 +125 GLU 57 LYS 59 +126 ARG 58 ARG 60 +127 LYS 59 ALA 61 +128 ARG 60 ALA 62 +129 ARG 60 ASP 63 +130 ALA 61 ASP 63 +131 ALA 62 ASN 64 +132 LYS 65 LEU 67 +133 SER 66 GLY 68 +134 ILE 75 PRO 77 +135 ALA 78 ARG 80 +136 PRO 79 GLY 81 +137 ARG 80 MET 82 +138 GLY 81 PRO 83 +139 ILE 85 ALA 101 +140 ILE 85 LYS 102 +141 GLU 86 SER 100 +142 GLU 86 ALA 101 +143 VAL 87 VAL 99 +144 VAL 87 SER 100 +145 THR 88 HIS 98 +146 THR 88 VAL 99 +147 PHE 89 LEU 97 +148 PHE 89 HIS 98 +149 ASP 90 ILE 96 +150 ASP 90 LEU 97 +151 ILE 91 ALA 93 +152 ILE 91 ASP 94 +153 ILE 91 GLY 95 +154 ILE 91 ILE 96 +155 ILE 91 LEU 97 +156 ASP 92 ASP 94 +157 ASP 92 GLY 95 +158 ALA 93 GLY 95 +159 GLY 95 LYS 115 +160 ILE 96 THR 113 +161 ILE 96 ILE 114 +162 ILE 96 LYS 115 +163 LEU 97 ILE 112 +164 LEU 97 THR 113 +165 HIS 98 LYS 111 +166 HIS 98 ILE 112 +167 HIS 98 THR 113 +168 VAL 99 GLN 110 +169 VAL 99 LYS 111 +170 SER 100 GLU 109 +171 SER 100 GLN 110 +172 ALA 101 LYS 108 +173 ALA 101 GLU 109 +174 LYS 102 LYS 104 +175 LYS 102 SER 106 +176 LYS 102 GLY 107 +177 LYS 102 LYS 108 +178 ASP 103 ASN 105 +179 ASP 103 SER 106 +180 LYS 104 SER 106 +181 ASN 105 GLY 107 +182 ILE 114 ALA 116 +183 LYS 115 SER 117 +184 ALA 116 SER 118 +185 LEU 120 GLU 122 +186 LEU 120 ASP 123 +187 LEU 120 GLU 124 +188 ASN 121 ASP 123 +189 ASN 121 GLU 124 +190 ASN 121 ILE 125 +191 GLU 122 GLU 124 +192 GLU 122 ILE 125 +193 GLU 122 GLN 126 +194 ASP 123 ILE 125 +195 ASP 123 GLN 126 +196 ASP 123 LYS 127 +197 GLU 124 GLN 126 +198 GLU 124 LYS 127 +199 ILE 125 LYS 127 +200 ILE 125 MET 128 +201 GLN 126 MET 128 +202 GLN 126 VAL 129 +203 GLN 126 ARG 130 +204 LYS 127 VAL 129 +205 LYS 127 ARG 130 +206 LYS 127 ASP 131 +207 MET 128 ARG 130 +208 MET 128 ASP 131 +209 MET 128 ALA 132 +210 VAL 129 ASP 131 +211 VAL 129 ALA 132 +212 ARG 130 ALA 132 +213 ARG 130 GLU 133 +214 ASP 131 GLU 133 +215 ASP 131 ALA 134 +216 ASP 131 ASN 135 +217 ALA 132 ALA 134 +218 ALA 132 ASN 135 +219 GLU 133 ASN 135 +220 ALA 134 ALA 136 +221 ASN 135 GLU 137 +222 ASN 135 ALA 138 +223 ALA 136 ALA 138 +224 ALA 136 ASP 139 +225 GLU 137 ASP 139 +226 GLU 137 ARG 140 +227 GLU 137 LYS 141 +228 ALA 138 ARG 140 +229 ALA 138 LYS 141 +230 ALA 138 PHE 142 +231 ASP 139 LYS 141 +232 ASP 139 PHE 142 +233 ASP 139 GLU 143 +234 ARG 140 PHE 142 +235 ARG 140 GLU 143 +236 ARG 140 GLU 144 +237 LYS 141 GLU 143 +238 LYS 141 GLU 144 +239 PHE 142 GLU 144 +240 PHE 142 LEU 145 +241 GLU 143 LEU 145 +242 GLU 143 VAL 146 +243 GLU 144 VAL 146 +244 GLU 144 GLN 147 +245 LEU 145 GLN 147 +246 LEU 145 THR 148 +247 LEU 145 ARG 149 +248 VAL 146 THR 148 +249 VAL 146 ARG 149 +250 VAL 146 ASN 150 +251 GLN 147 ARG 149 +252 GLN 147 ASN 150 +253 THR 148 ASN 150 +254 THR 148 GLN 151 +255 ARG 149 GLN 151 +256 ARG 149 GLY 152 +257 ASN 150 GLY 152 +258 ASN 150 ASP 153 +259 GLN 151 ASP 153 +260 GLN 151 HIS 154 +261 GLN 151 LEU 155 +262 GLY 152 HIS 154 +263 GLY 152 LEU 155 +264 GLY 152 LEU 156 +265 ASP 153 LEU 155 +266 ASP 153 LEU 156 +267 ASP 153 HIS 157 +268 HIS 154 LEU 156 +269 HIS 154 HIS 157 +270 HIS 154 SER 158 +271 LEU 155 HIS 157 +272 LEU 155 SER 158 +273 LEU 155 THR 159 +274 LEU 156 SER 158 +275 LEU 156 THR 159 +276 HIS 157 THR 159 +277 HIS 157 ARG 160 +278 SER 158 ARG 160 +279 SER 158 LYS 161 +280 SER 158 GLN 162 +281 THR 159 LYS 161 +282 THR 159 GLN 162 +283 ARG 160 GLN 162 +284 ARG 160 VAL 163 +285 LYS 161 VAL 163 +286 LYS 161 GLU 164 +287 GLN 162 GLU 164 +288 GLN 162 GLU 165 +289 VAL 163 GLU 165 +290 VAL 163 ALA 166 +291 GLU 164 ALA 166 +292 GLU 165 GLY 167 +293 ALA 166 ASP 168 +294 ALA 166 LYS 169 +295 GLY 167 LYS 169 +296 ASP 168 LEU 170 +297 LEU 170 ALA 172 +298 LEU 170 ASP 173 +299 LEU 170 ASP 174 +300 PRO 171 ASP 173 +301 PRO 171 ASP 174 +302 PRO 171 LYS 175 +303 ALA 172 ASP 174 +304 ALA 172 LYS 175 +305 ASP 173 LYS 175 +306 ASP 173 THR 176 +307 ASP 174 THR 176 +308 ASP 174 ALA 177 +309 LYS 175 ALA 177 +310 LYS 175 ILE 178 +311 THR 176 ILE 178 +312 THR 176 GLU 179 +313 ALA 177 GLU 179 +314 ALA 177 SER 180 +315 ALA 177 ALA 181 +316 ILE 178 SER 180 +317 ILE 178 ALA 181 +318 ILE 178 LEU 182 +319 GLU 179 ALA 181 +320 GLU 179 LEU 182 +321 SER 180 LEU 182 +322 SER 180 THR 183 +323 ALA 181 THR 183 +324 ALA 181 ALA 184 +325 LEU 182 ALA 184 +326 LEU 182 LEU 185 +327 THR 183 LEU 185 +328 THR 183 GLU 186 +329 THR 183 THR 187 +330 ALA 184 GLU 186 +331 ALA 184 THR 187 +332 ALA 184 ALA 188 +333 LEU 185 THR 187 +334 LEU 185 ALA 188 +335 GLU 186 ALA 188 +336 GLU 186 LEU 189 +337 THR 187 LEU 189 +338 THR 187 LYS 190 +339 ALA 188 LYS 190 +340 LEU 189 GLY 191 +341 GLY 191 ASP 193 +342 GLU 192 LYS 194 +343 ASP 193 ALA 195 +344 ASP 193 ALA 196 +345 LYS 194 ALA 196 +346 LYS 194 ILE 197 +347 LYS 194 GLU 198 +348 ALA 195 ILE 197 +349 ALA 195 GLU 198 +350 ALA 195 ALA 199 +351 ALA 196 GLU 198 +352 ALA 196 ALA 199 +353 ALA 196 LYS 200 +354 ILE 197 ALA 199 +355 ILE 197 LYS 200 +356 ILE 197 MET 201 +357 GLU 198 LYS 200 +358 GLU 198 MET 201 +359 ALA 199 MET 201 +360 ALA 199 GLN 202 +361 LYS 200 GLN 202 +362 LYS 200 GLU 203 +363 MET 201 GLU 203 +364 MET 201 LEU 204 +365 MET 201 ALA 205 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLN 202 GLN 206 +369 GLU 203 ALA 205 +370 GLU 203 GLN 206 +371 LEU 204 GLN 206 +372 LEU 204 VAL 207 +373 ALA 205 VAL 207 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LYS 210 ILE 214 +383 LEU 211 GLU 213 +384 LEU 211 ILE 214 +385 LEU 211 ALA 215 +386 MET 212 ILE 214 +387 MET 212 ALA 215 +388 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.603085295185 + VDW energy between peptide-group centers: -390.263213426661 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.40983 + 2 VAL 7 ASN 28 -0.54632 + 3 VAL 7 THR 29 -0.53718 + 4 PRO 9 LYS 27 -0.37724 + 5 LEU 10 ALA 26 -0.40011 + 6 LEU 10 GLN 55 -0.49697 + 7 LEU 10 GLY 56 -0.31181 + 8 SER 11 ILE 25 -0.70192 + 9 SER 11 GLN 55 -0.86787 + 10 LEU 12 THR 23 -0.47443 + 11 LEU 12 LEU 24 -0.37980 + 12 LEU 12 LEU 54 -0.67002 + 13 GLY 13 MET 21 -0.37879 + 14 GLY 13 THR 22 -0.47637 + 15 GLY 13 VAL 53 -0.56098 + 16 ILE 14 MET 21 -0.45472 + 17 GLU 15 GLY 19 -0.42014 + 18 GLU 15 VAL 20 -0.84785 + 19 THR 16 GLY 18 -1.08355 + 20 GLY 19 ARG 60 -0.62366 + 21 VAL 20 LYS 59 -0.42846 + 22 VAL 20 ARG 60 -0.55322 + 23 PRO 32 ILE 91 -0.34642 + 24 THR 33 ASP 90 -0.48274 + 25 LYS 34 THR 88 -0.30489 + 26 LYS 34 PHE 89 -0.48485 + 27 HIS 35 THR 88 -0.44954 + 28 SER 36 VAL 87 -0.37508 + 29 PHE 39 ARG 219 -0.68767 + 30 SER 40 LEU 220 -0.37028 + 31 THR 41 LEU 220 -0.34296 + 32 GLU 43 ASN 45 -0.77328 + 33 GLU 43 PRO 79 -0.55390 + 34 SER 47 ASP 73 -0.33162 + 35 SER 47 GLY 74 -0.33595 + 36 ALA 48 LEU 72 -0.50904 + 37 VAL 49 THR 223 -0.74347 + 38 SER 50 PHE 70 -0.84849 + 39 ILE 51 GLN 69 -1.03760 + 40 HIS 52 GLY 68 -0.56652 + 41 VAL 53 SER 66 -0.82162 + 42 LEU 54 ASN 64 -0.32327 + 43 LEU 54 LYS 65 -0.53509 + 44 GLN 55 ASN 64 -0.30117 + 45 ARG 60 ALA 62 -0.89689 + 46 ALA 61 ASP 63 -0.94968 + 47 ILE 85 ALA 101 -0.36885 + 48 GLU 86 ALA 101 -0.31407 + 49 PHE 89 HIS 98 -0.39588 + 50 ASP 90 LEU 97 -0.59635 + 51 ILE 91 GLY 95 -0.44501 + 52 ILE 91 ILE 96 -0.45709 + 53 ASP 92 ASP 94 -0.81399 + 54 GLY 95 LYS 115 -0.30451 + 55 ILE 96 ILE 114 -0.35674 + 56 LEU 97 THR 113 -0.60505 + 57 HIS 98 ILE 112 -0.61726 + 58 VAL 99 LYS 111 -0.50953 + 59 SER 100 GLU 109 -0.34254 + 60 SER 100 GLN 110 -0.57202 + 61 ALA 101 LYS 108 -0.30958 + 62 ALA 101 GLU 109 -0.30228 + 63 LYS 102 GLY 107 -0.44726 + 64 ASP 103 ASN 105 -0.79400 + 65 LYS 115 SER 117 -0.91392 + 66 LEU 120 GLU 124 -0.45933 + 67 ASN 121 ASP 123 -1.02427 + 68 ASN 121 GLU 124 -0.67497 + 69 GLU 122 GLU 124 -1.71605 + 70 GLU 122 ILE 125 -0.63430 + 71 ASP 123 ILE 125 -1.13410 + 72 ASP 123 GLN 126 -0.56580 + 73 GLU 124 GLN 126 -1.53550 + 74 GLU 124 LYS 127 -0.67790 + 75 ILE 125 LYS 127 -1.44165 + 76 ILE 125 MET 128 -0.37496 + 77 GLN 126 MET 128 -1.16536 + 78 GLN 126 VAL 129 -0.61662 + 79 LYS 127 VAL 129 -1.42134 + 80 LYS 127 ARG 130 -0.47842 + 81 MET 128 ARG 130 -0.77006 + 82 MET 128 ASP 131 -0.44788 + 83 VAL 129 ASP 131 -1.14104 + 84 VAL 129 ALA 132 -0.30644 + 85 ARG 130 ALA 132 -0.58713 + 86 ASP 131 GLU 133 -1.27869 + 87 ASP 131 ALA 134 -0.42626 + 88 ALA 132 ALA 134 -0.87469 + 89 ALA 132 ASN 135 -0.56300 + 90 GLU 133 ASN 135 -1.46129 + 91 ASN 135 GLU 137 -1.30591 + 92 ASN 135 ALA 138 -0.51703 + 93 ALA 136 ALA 138 -1.02100 + 94 ALA 136 ASP 139 -0.49098 + 95 GLU 137 ASP 139 -1.68852 + 96 GLU 137 ARG 140 -0.53951 + 97 ALA 138 ARG 140 -1.11018 + 98 ALA 138 LYS 141 -0.58046 + 99 ASP 139 LYS 141 -1.26798 +100 ASP 139 PHE 142 -0.44207 +101 ARG 140 PHE 142 -0.79931 +102 ARG 140 GLU 143 -0.52593 +103 LYS 141 GLU 143 -1.51264 +104 LYS 141 GLU 144 -0.41774 +105 PHE 142 GLU 144 -0.83001 +106 PHE 142 LEU 145 -0.37098 +107 GLU 143 LEU 145 -1.54246 +108 GLU 143 VAL 146 -0.41832 +109 GLU 144 VAL 146 -0.75259 +110 GLU 144 GLN 147 -0.36418 +111 LEU 145 GLN 147 -1.11184 +112 LEU 145 THR 148 -0.40698 +113 VAL 146 THR 148 -0.75954 +114 VAL 146 ARG 149 -0.44979 +115 GLN 147 ARG 149 -1.16202 +116 GLN 147 ASN 150 -0.40299 +117 THR 148 ASN 150 -0.84641 +118 THR 148 GLN 151 -0.30702 +119 ARG 149 GLN 151 -1.37820 +120 ARG 149 GLY 152 -0.46291 +121 ASN 150 GLY 152 -1.04117 +122 ASN 150 ASP 153 -0.35829 +123 GLN 151 ASP 153 -1.08271 +124 GLN 151 HIS 154 -0.56621 +125 GLY 152 HIS 154 -1.67467 +126 GLY 152 LEU 155 -0.81462 +127 ASP 153 LEU 155 -1.40340 +128 ASP 153 LEU 156 -0.64842 +129 HIS 154 LEU 156 -1.16879 +130 HIS 154 HIS 157 -0.60877 +131 LEU 155 HIS 157 -1.06785 +132 LEU 155 SER 158 -0.50707 +133 LEU 156 SER 158 -0.92706 +134 LEU 156 THR 159 -0.50501 +135 HIS 157 THR 159 -0.96324 +136 SER 158 ARG 160 -0.54790 +137 SER 158 LYS 161 -0.38233 +138 THR 159 LYS 161 -1.29439 +139 THR 159 GLN 162 -0.35680 +140 ARG 160 GLN 162 -0.57802 +141 LYS 161 VAL 163 -1.35826 +142 LYS 161 GLU 164 -0.48602 +143 GLN 162 GLU 164 -0.95236 +144 GLN 162 GLU 165 -0.38718 +145 VAL 163 GLU 165 -1.23414 +146 VAL 163 ALA 166 -0.42392 +147 GLU 164 ALA 166 -1.15586 +148 ALA 166 ASP 168 -0.90736 +149 ALA 166 LYS 169 -0.44045 +150 GLY 167 LYS 169 -0.66585 +151 PRO 171 ASP 173 -1.32922 +152 PRO 171 ASP 174 -0.66755 +153 ALA 172 ASP 174 -1.33676 +154 ALA 172 LYS 175 -0.48263 +155 ASP 173 LYS 175 -0.88536 +156 ASP 174 THR 176 -0.84268 +157 ASP 174 ALA 177 -0.33457 +158 LYS 175 ALA 177 -0.91212 +159 LYS 175 ILE 178 -0.41207 +160 THR 176 ILE 178 -0.93842 +161 THR 176 GLU 179 -0.37615 +162 ALA 177 GLU 179 -1.00607 +163 ALA 177 SER 180 -0.52348 +164 ILE 178 SER 180 -1.39367 +165 ILE 178 ALA 181 -0.63324 +166 GLU 179 ALA 181 -1.15964 +167 GLU 179 LEU 182 -0.45670 +168 SER 180 LEU 182 -1.03885 +169 SER 180 THR 183 -0.42030 +170 ALA 181 THR 183 -1.06346 +171 ALA 181 ALA 184 -0.48584 +172 LEU 182 ALA 184 -1.18845 +173 LEU 182 LEU 185 -0.49651 +174 THR 183 LEU 185 -1.13267 +175 THR 183 GLU 186 -0.45163 +176 ALA 184 GLU 186 -1.18133 +177 ALA 184 THR 187 -0.64572 +178 LEU 185 THR 187 -1.49410 +179 LEU 185 ALA 188 -0.63461 +180 GLU 186 ALA 188 -1.16879 +181 GLU 186 LEU 189 -0.36936 +182 THR 187 LEU 189 -1.01066 +183 ALA 188 LYS 190 -0.66128 +184 ASP 193 ALA 195 -1.02654 +185 ASP 193 ALA 196 -0.39639 +186 LYS 194 ALA 196 -1.14465 +187 LYS 194 ILE 197 -0.59772 +188 ALA 195 ILE 197 -1.33699 +189 ALA 195 GLU 198 -0.82300 +190 ALA 196 GLU 198 -1.42726 +191 ALA 196 ALA 199 -0.55300 +192 ILE 197 ALA 199 -1.00745 +193 ILE 197 LYS 200 -0.52117 +194 GLU 198 LYS 200 -1.18822 +195 GLU 198 MET 201 -0.38341 +196 ALA 199 MET 201 -0.82944 +197 ALA 199 GLN 202 -0.37657 +198 LYS 200 GLN 202 -1.45918 +199 LYS 200 GLU 203 -0.52915 +200 MET 201 GLU 203 -1.22974 +201 MET 201 LEU 204 -0.59976 +202 GLN 202 LEU 204 -1.67573 +203 GLN 202 ALA 205 -0.87356 +204 GLU 203 ALA 205 -1.46325 +205 GLU 203 GLN 206 -0.39056 +206 LEU 204 GLN 206 -0.88083 +207 LEU 204 VAL 207 -0.33306 +208 ALA 205 VAL 207 -0.62565 +209 SER 208 LYS 210 -0.98891 +210 SER 208 LEU 211 -0.44736 +211 GLN 209 LEU 211 -1.01276 +212 GLN 209 MET 212 -0.40970 +213 LYS 210 MET 212 -1.22576 +214 LYS 210 GLU 213 -0.53476 +215 LEU 211 GLU 213 -1.39755 +216 LEU 211 ILE 214 -0.80114 +217 MET 212 ILE 214 -1.43668 +218 MET 212 ALA 215 -0.58950 +219 GLU 213 ALA 215 -0.93263 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.40983 + 2 VAL 7 ASN 28 -0.54632 + 3 PRO 9 LYS 27 -0.37724 + 4 LEU 10 ALA 26 -0.40011 + 5 LEU 10 GLY 56 -0.31181 + 6 SER 11 ILE 25 -0.70192 + 7 SER 11 GLN 55 -0.86787 + 8 LEU 12 THR 23 -0.47443 + 9 LEU 12 LEU 54 -0.67002 + 10 GLY 13 THR 22 -0.47637 + 11 GLY 13 VAL 53 -0.56098 + 12 ILE 14 MET 21 -0.45472 + 13 GLU 15 VAL 20 -0.84785 + 14 THR 16 GLY 18 -1.08355 + 15 GLY 19 ARG 60 -0.62366 + 16 VAL 20 LYS 59 -0.42846 + 17 PRO 32 ILE 91 -0.34642 + 18 THR 33 ASP 90 -0.48274 + 19 LYS 34 PHE 89 -0.48485 + 20 HIS 35 THR 88 -0.44954 + 21 SER 36 VAL 87 -0.37508 + 22 PHE 39 ARG 219 -0.68767 + 23 SER 40 LEU 220 -0.37028 + 24 GLU 43 ASN 45 -0.77328 + 25 GLU 43 PRO 79 -0.55390 + 26 SER 47 GLY 74 -0.33595 + 27 ALA 48 LEU 72 -0.50904 + 28 VAL 49 THR 223 -0.74347 + 29 SER 50 PHE 70 -0.84849 + 30 ILE 51 GLN 69 -1.03760 + 31 HIS 52 GLY 68 -0.56652 + 32 VAL 53 SER 66 -0.82162 + 33 LEU 54 LYS 65 -0.53509 + 34 GLN 55 ASN 64 -0.30117 + 35 ARG 60 ALA 62 -0.89689 + 36 ALA 61 ASP 63 -0.94968 + 37 ILE 85 ALA 101 -0.36885 + 38 PHE 89 HIS 98 -0.39588 + 39 ASP 90 LEU 97 -0.59635 + 40 ILE 91 ILE 96 -0.45709 + 41 ASP 92 ASP 94 -0.81399 + 42 GLY 95 LYS 115 -0.30451 + 43 ILE 96 ILE 114 -0.35674 + 44 LEU 97 THR 113 -0.60505 + 45 HIS 98 ILE 112 -0.61726 + 46 VAL 99 LYS 111 -0.50953 + 47 SER 100 GLN 110 -0.57202 + 48 ALA 101 LYS 108 -0.30958 + 49 LYS 102 GLY 107 -0.44726 + 50 ASP 103 ASN 105 -0.79400 + 51 LYS 115 SER 117 -0.91392 + 52 LEU 120 GLU 124 -0.45933 + 53 ASN 121 ASP 123 -1.02427 + 54 ASN 121 GLU 124 -0.67497 + 55 GLU 122 GLU 124 -1.71605 + 56 GLU 122 ILE 125 -0.63430 + 57 ASP 123 ILE 125 -1.13410 + 58 ASP 123 GLN 126 -0.56580 + 59 GLU 124 GLN 126 -1.53550 + 60 GLU 124 LYS 127 -0.67790 + 61 ILE 125 LYS 127 -1.44165 + 62 ILE 125 MET 128 -0.37496 + 63 GLN 126 MET 128 -1.16536 + 64 GLN 126 VAL 129 -0.61662 + 65 LYS 127 VAL 129 -1.42134 + 66 LYS 127 ARG 130 -0.47842 + 67 MET 128 ARG 130 -0.77006 + 68 MET 128 ASP 131 -0.44788 + 69 VAL 129 ASP 131 -1.14104 + 70 VAL 129 ALA 132 -0.30644 + 71 ARG 130 ALA 132 -0.58713 + 72 ASP 131 GLU 133 -1.27869 + 73 ASP 131 ALA 134 -0.42626 + 74 ALA 132 ALA 134 -0.87469 + 75 ALA 132 ASN 135 -0.56300 + 76 GLU 133 ASN 135 -1.46129 + 77 ASN 135 GLU 137 -1.30591 + 78 ASN 135 ALA 138 -0.51703 + 79 ALA 136 ALA 138 -1.02100 + 80 ALA 136 ASP 139 -0.49098 + 81 GLU 137 ASP 139 -1.68852 + 82 GLU 137 ARG 140 -0.53951 + 83 ALA 138 ARG 140 -1.11018 + 84 ALA 138 LYS 141 -0.58046 + 85 ASP 139 LYS 141 -1.26798 + 86 ASP 139 PHE 142 -0.44207 + 87 ARG 140 PHE 142 -0.79931 + 88 ARG 140 GLU 143 -0.52593 + 89 LYS 141 GLU 143 -1.51264 + 90 LYS 141 GLU 144 -0.41774 + 91 PHE 142 GLU 144 -0.83001 + 92 PHE 142 LEU 145 -0.37098 + 93 GLU 143 LEU 145 -1.54246 + 94 GLU 143 VAL 146 -0.41832 + 95 GLU 144 VAL 146 -0.75259 + 96 GLU 144 GLN 147 -0.36418 + 97 LEU 145 GLN 147 -1.11184 + 98 LEU 145 THR 148 -0.40698 + 99 VAL 146 THR 148 -0.75954 +100 VAL 146 ARG 149 -0.44979 +101 GLN 147 ARG 149 -1.16202 +102 GLN 147 ASN 150 -0.40299 +103 THR 148 ASN 150 -0.84641 +104 THR 148 GLN 151 -0.30702 +105 ARG 149 GLN 151 -1.37820 +106 ARG 149 GLY 152 -0.46291 +107 ASN 150 GLY 152 -1.04117 +108 ASN 150 ASP 153 -0.35829 +109 GLN 151 ASP 153 -1.08271 +110 GLN 151 HIS 154 -0.56621 +111 GLY 152 HIS 154 -1.67467 +112 GLY 152 LEU 155 -0.81462 +113 ASP 153 LEU 155 -1.40340 +114 ASP 153 LEU 156 -0.64842 +115 HIS 154 LEU 156 -1.16879 +116 HIS 154 HIS 157 -0.60877 +117 LEU 155 HIS 157 -1.06785 +118 LEU 155 SER 158 -0.50707 +119 LEU 156 SER 158 -0.92706 +120 LEU 156 THR 159 -0.50501 +121 HIS 157 THR 159 -0.96324 +122 SER 158 ARG 160 -0.54790 +123 SER 158 LYS 161 -0.38233 +124 THR 159 LYS 161 -1.29439 +125 THR 159 GLN 162 -0.35680 +126 ARG 160 GLN 162 -0.57802 +127 LYS 161 VAL 163 -1.35826 +128 LYS 161 GLU 164 -0.48602 +129 GLN 162 GLU 164 -0.95236 +130 GLN 162 GLU 165 -0.38718 +131 VAL 163 GLU 165 -1.23414 +132 VAL 163 ALA 166 -0.42392 +133 GLU 164 ALA 166 -1.15586 +134 ALA 166 ASP 168 -0.90736 +135 ALA 166 LYS 169 -0.44045 +136 GLY 167 LYS 169 -0.66585 +137 PRO 171 ASP 173 -1.32922 +138 PRO 171 ASP 174 -0.66755 +139 ALA 172 ASP 174 -1.33676 +140 ALA 172 LYS 175 -0.48263 +141 ASP 173 LYS 175 -0.88536 +142 ASP 174 THR 176 -0.84268 +143 ASP 174 ALA 177 -0.33457 +144 LYS 175 ALA 177 -0.91212 +145 LYS 175 ILE 178 -0.41207 +146 THR 176 ILE 178 -0.93842 +147 THR 176 GLU 179 -0.37615 +148 ALA 177 GLU 179 -1.00607 +149 ALA 177 SER 180 -0.52348 +150 ILE 178 SER 180 -1.39367 +151 ILE 178 ALA 181 -0.63324 +152 GLU 179 ALA 181 -1.15964 +153 GLU 179 LEU 182 -0.45670 +154 SER 180 LEU 182 -1.03885 +155 SER 180 THR 183 -0.42030 +156 ALA 181 THR 183 -1.06346 +157 ALA 181 ALA 184 -0.48584 +158 LEU 182 ALA 184 -1.18845 +159 LEU 182 LEU 185 -0.49651 +160 THR 183 LEU 185 -1.13267 +161 THR 183 GLU 186 -0.45163 +162 ALA 184 GLU 186 -1.18133 +163 ALA 184 THR 187 -0.64572 +164 LEU 185 THR 187 -1.49410 +165 LEU 185 ALA 188 -0.63461 +166 GLU 186 ALA 188 -1.16879 +167 GLU 186 LEU 189 -0.36936 +168 THR 187 LEU 189 -1.01066 +169 ALA 188 LYS 190 -0.66128 +170 ASP 193 ALA 195 -1.02654 +171 ASP 193 ALA 196 -0.39639 +172 LYS 194 ALA 196 -1.14465 +173 LYS 194 ILE 197 -0.59772 +174 ALA 195 ILE 197 -1.33699 +175 ALA 195 GLU 198 -0.82300 +176 ALA 196 GLU 198 -1.42726 +177 ALA 196 ALA 199 -0.55300 +178 ILE 197 ALA 199 -1.00745 +179 ILE 197 LYS 200 -0.52117 +180 GLU 198 LYS 200 -1.18822 +181 GLU 198 MET 201 -0.38341 +182 ALA 199 MET 201 -0.82944 +183 ALA 199 GLN 202 -0.37657 +184 LYS 200 GLN 202 -1.45918 +185 LYS 200 GLU 203 -0.52915 +186 MET 201 GLU 203 -1.22974 +187 MET 201 LEU 204 -0.59976 +188 GLN 202 LEU 204 -1.67573 +189 GLN 202 ALA 205 -0.87356 +190 GLU 203 ALA 205 -1.46325 +191 GLU 203 GLN 206 -0.39056 +192 LEU 204 GLN 206 -0.88083 +193 LEU 204 VAL 207 -0.33306 +194 ALA 205 VAL 207 -0.62565 +195 SER 208 LYS 210 -0.98891 +196 SER 208 LEU 211 -0.44736 +197 GLN 209 LEU 211 -1.01276 +198 GLN 209 MET 212 -0.40970 +199 LYS 210 MET 212 -1.22576 +200 LYS 210 GLU 213 -0.53476 +201 LEU 211 GLU 213 -1.39755 +202 LEU 211 ILE 214 -0.80114 +203 MET 212 ILE 214 -1.43668 +204 MET 212 ALA 215 -0.58950 +205 GLU 213 ALA 215 -0.93263 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.379757736293748 1 + roznica 0.379951355831970 1 + roznica 0.380137559453873 1 + roznica 0.380316101697691 1 + roznica 0.380486742836278 1 + roznica 0.380649249862365 1 + roznica 0.380803397471433 1 + roznica 0.380948969043257 1 + roznica 0.381085757617250 1 + roznica 0.381213566839277 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 ILE 91 + 59 ILE 31 ASP 92 + 60 PRO 32 ASP 90 + 61 PRO 32 ILE 91 + 62 THR 33 PHE 89 + 63 THR 33 ASP 90 + 64 LYS 34 THR 88 + 65 LYS 34 PHE 89 + 66 HIS 35 VAL 87 + 67 HIS 35 THR 88 + 68 SER 36 GLU 86 + 69 SER 36 VAL 87 + 70 GLN 37 GLU 86 + 71 VAL 38 GLN 84 + 72 VAL 38 ASN 218 + 73 PHE 39 PRO 83 + 74 PHE 39 GLN 84 + 75 PHE 39 ASN 218 + 76 PHE 39 ARG 219 + 77 PHE 39 LEU 220 + 78 SER 40 ALA 42 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 PRO 79 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 MET 128 ALA 132 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 ARG 140 GLU 144 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.702844056100 + VDW energy between peptide-group centers: -389.821976999972 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.40600 + 2 VAL 7 ASN 28 -0.54480 + 3 VAL 7 THR 29 -0.53295 + 4 PRO 9 LYS 27 -0.37789 + 5 LEU 10 ALA 26 -0.40086 + 6 LEU 10 GLN 55 -0.49738 + 7 LEU 10 GLY 56 -0.31241 + 8 SER 11 ILE 25 -0.69372 + 9 SER 11 GLN 55 -0.87327 + 10 LEU 12 THR 23 -0.47249 + 11 LEU 12 LEU 24 -0.37531 + 12 LEU 12 LEU 54 -0.67544 + 13 GLY 13 MET 21 -0.38417 + 14 GLY 13 THR 22 -0.48551 + 15 GLY 13 VAL 53 -0.56011 + 16 ILE 14 MET 21 -0.45598 + 17 GLU 15 GLY 19 -0.41351 + 18 GLU 15 VAL 20 -0.84317 + 19 THR 16 GLY 18 -1.06191 + 20 GLY 19 ARG 60 -0.61678 + 21 VAL 20 LYS 59 -0.42635 + 22 VAL 20 ARG 60 -0.54914 + 23 PRO 32 ILE 91 -0.34577 + 24 THR 33 ASP 90 -0.48420 + 25 LYS 34 THR 88 -0.30219 + 26 LYS 34 PHE 89 -0.48452 + 27 HIS 35 THR 88 -0.45083 + 28 SER 36 VAL 87 -0.37417 + 29 PHE 39 ARG 219 -0.68563 + 30 SER 40 LEU 220 -0.37691 + 31 THR 41 LEU 220 -0.34973 + 32 GLU 43 ASN 45 -0.77884 + 33 GLU 43 PRO 79 -0.56346 + 34 SER 47 ASP 73 -0.33239 + 35 SER 47 GLY 74 -0.33514 + 36 ALA 48 LEU 72 -0.51133 + 37 VAL 49 THR 223 -0.74226 + 38 SER 50 PHE 70 -0.84996 + 39 ILE 51 GLN 69 -1.03032 + 40 HIS 52 GLY 68 -0.56332 + 41 VAL 53 SER 66 -0.81645 + 42 LEU 54 ASN 64 -0.32301 + 43 LEU 54 LYS 65 -0.53060 + 44 GLN 55 ASN 64 -0.30185 + 45 ARG 60 ALA 62 -0.90017 + 46 ALA 61 ASP 63 -0.94892 + 47 ILE 85 ALA 101 -0.36223 + 48 GLU 86 ALA 101 -0.31319 + 49 PHE 89 HIS 98 -0.39560 + 50 ASP 90 LEU 97 -0.59638 + 51 ILE 91 GLY 95 -0.44618 + 52 ILE 91 ILE 96 -0.45896 + 53 ASP 92 ASP 94 -0.82415 + 54 ASP 92 GLY 95 -0.30059 + 55 GLY 95 LYS 115 -0.30256 + 56 ILE 96 ILE 114 -0.35839 + 57 LEU 97 THR 113 -0.60571 + 58 HIS 98 ILE 112 -0.61664 + 59 VAL 99 LYS 111 -0.51309 + 60 SER 100 GLU 109 -0.34194 + 61 SER 100 GLN 110 -0.57559 + 62 ALA 101 LYS 108 -0.30990 + 63 ALA 101 GLU 109 -0.30184 + 64 LYS 102 GLY 107 -0.44545 + 65 ASP 103 ASN 105 -0.80743 + 66 LYS 115 SER 117 -0.91449 + 67 LEU 120 GLU 124 -0.46165 + 68 ASN 121 ASP 123 -1.02263 + 69 ASN 121 GLU 124 -0.68796 + 70 GLU 122 GLU 124 -1.75905 + 71 GLU 122 ILE 125 -0.64075 + 72 ASP 123 ILE 125 -1.13045 + 73 ASP 123 GLN 126 -0.56487 + 74 GLU 124 GLN 126 -1.51892 + 75 GLU 124 LYS 127 -0.67803 + 76 ILE 125 LYS 127 -1.46523 + 77 ILE 125 MET 128 -0.37314 + 78 GLN 126 MET 128 -1.17009 + 79 GLN 126 VAL 129 -0.61613 + 80 LYS 127 VAL 129 -1.39868 + 81 LYS 127 ARG 130 -0.47597 + 82 MET 128 ARG 130 -0.77198 + 83 MET 128 ASP 131 -0.45336 + 84 VAL 129 ASP 131 -1.15013 + 85 VAL 129 ALA 132 -0.30801 + 86 ARG 130 ALA 132 -0.58363 + 87 ASP 131 GLU 133 -1.23809 + 88 ASP 131 ALA 134 -0.41797 + 89 ALA 132 ALA 134 -0.86138 + 90 ALA 132 ASN 135 -0.56880 + 91 GLU 133 ASN 135 -1.50583 + 92 ASN 135 GLU 137 -1.27413 + 93 ASN 135 ALA 138 -0.50947 + 94 ALA 136 ALA 138 -1.01288 + 95 ALA 136 ASP 139 -0.48858 + 96 GLU 137 ASP 139 -1.70891 + 97 GLU 137 ARG 140 -0.54466 + 98 ALA 138 ARG 140 -1.10015 + 99 ALA 138 LYS 141 -0.58427 +100 ASP 139 LYS 141 -1.27746 +101 ASP 139 PHE 142 -0.43813 +102 ARG 140 PHE 142 -0.78918 +103 ARG 140 GLU 143 -0.52223 +104 LYS 141 GLU 143 -1.49971 +105 LYS 141 GLU 144 -0.41748 +106 PHE 142 GLU 144 -0.83562 +107 PHE 142 LEU 145 -0.37143 +108 GLU 143 LEU 145 -1.56309 +109 GLU 143 VAL 146 -0.42208 +110 GLU 144 VAL 146 -0.75474 +111 GLU 144 GLN 147 -0.36763 +112 LEU 145 GLN 147 -1.12793 +113 LEU 145 THR 148 -0.40880 +114 VAL 146 THR 148 -0.76544 +115 VAL 146 ARG 149 -0.45119 +116 GLN 147 ARG 149 -1.15998 +117 GLN 147 ASN 150 -0.39899 +118 THR 148 ASN 150 -0.84139 +119 THR 148 GLN 151 -0.30422 +120 ARG 149 GLN 151 -1.38585 +121 ARG 149 GLY 152 -0.46570 +122 ASN 150 GLY 152 -1.04687 +123 ASN 150 ASP 153 -0.35566 +124 GLN 151 ASP 153 -1.07895 +125 GLN 151 HIS 154 -0.56197 +126 GLY 152 HIS 154 -1.66664 +127 GLY 152 LEU 155 -0.81047 +128 ASP 153 LEU 155 -1.41405 +129 ASP 153 LEU 156 -0.65223 +130 HIS 154 LEU 156 -1.17851 +131 HIS 154 HIS 157 -0.61457 +132 LEU 155 HIS 157 -1.07508 +133 LEU 155 SER 158 -0.51144 +134 LEU 156 SER 158 -0.93486 +135 LEU 156 THR 159 -0.50904 +136 HIS 157 THR 159 -0.96179 +137 SER 158 ARG 160 -0.54453 +138 SER 158 LYS 161 -0.37692 +139 THR 159 LYS 161 -1.27456 +140 THR 159 GLN 162 -0.35528 +141 ARG 160 GLN 162 -0.57861 +142 LYS 161 VAL 163 -1.37949 +143 LYS 161 GLU 164 -0.49120 +144 GLN 162 GLU 164 -0.94246 +145 GLN 162 GLU 165 -0.38518 +146 VAL 163 GLU 165 -1.22219 +147 VAL 163 ALA 166 -0.42388 +148 GLU 164 ALA 166 -1.16427 +149 ALA 166 ASP 168 -0.90302 +150 ALA 166 LYS 169 -0.43869 +151 GLY 167 LYS 169 -0.66496 +152 PRO 171 ASP 173 -1.32687 +153 PRO 171 ASP 174 -0.67037 +154 ALA 172 ASP 174 -1.35197 +155 ALA 172 LYS 175 -0.48679 +156 ASP 173 LYS 175 -0.88349 +157 ASP 174 THR 176 -0.84062 +158 ASP 174 ALA 177 -0.33321 +159 LYS 175 ALA 177 -0.91010 +160 LYS 175 ILE 178 -0.41146 +161 THR 176 ILE 178 -0.94018 +162 THR 176 GLU 179 -0.37837 +163 ALA 177 GLU 179 -1.01428 +164 ALA 177 SER 180 -0.52878 +165 ILE 178 SER 180 -1.39753 +166 ILE 178 ALA 181 -0.63187 +167 GLU 179 ALA 181 -1.15275 +168 GLU 179 LEU 182 -0.45567 +169 SER 180 LEU 182 -1.03030 +170 SER 180 THR 183 -0.42068 +171 ALA 181 THR 183 -1.06923 +172 ALA 181 ALA 184 -0.48946 +173 LEU 182 ALA 184 -1.19635 +174 LEU 182 LEU 185 -0.49993 +175 THR 183 LEU 185 -1.13183 +176 THR 183 GLU 186 -0.45290 +177 ALA 184 GLU 186 -1.19497 +178 ALA 184 THR 187 -0.64408 +179 LEU 185 THR 187 -1.48370 +180 LEU 185 ALA 188 -0.63205 +181 GLU 186 ALA 188 -1.16657 +182 GLU 186 LEU 189 -0.36686 +183 THR 187 LEU 189 -1.01238 +184 ALA 188 LYS 190 -0.66010 +185 ASP 193 ALA 195 -1.02882 +186 ASP 193 ALA 196 -0.39685 +187 LYS 194 ALA 196 -1.13946 +188 LYS 194 ILE 197 -0.59570 +189 ALA 195 ILE 197 -1.33563 +190 ALA 195 GLU 198 -0.82742 +191 ALA 196 GLU 198 -1.42816 +192 ALA 196 ALA 199 -0.55543 +193 ILE 197 ALA 199 -1.00989 +194 ILE 197 LYS 200 -0.51773 +195 GLU 198 LYS 200 -1.16903 +196 GLU 198 MET 201 -0.38197 +197 ALA 199 MET 201 -0.83231 +198 ALA 199 GLN 202 -0.37739 +199 LYS 200 GLN 202 -1.47755 +200 LYS 200 GLU 203 -0.53563 +201 MET 201 GLU 203 -1.23326 +202 MET 201 LEU 204 -0.60300 +203 GLN 202 LEU 204 -1.67853 +204 GLN 202 ALA 205 -0.87233 +205 GLU 203 ALA 205 -1.44944 +206 GLU 203 GLN 206 -0.39030 +207 LEU 204 GLN 206 -0.88162 +208 LEU 204 VAL 207 -0.33015 +209 ALA 205 VAL 207 -0.61835 +210 SER 208 LYS 210 -1.00188 +211 SER 208 LEU 211 -0.45101 +212 GLN 209 LEU 211 -1.00962 +213 GLN 209 MET 212 -0.40960 +214 LYS 210 MET 212 -1.22702 +215 LYS 210 GLU 213 -0.53336 +216 LEU 211 GLU 213 -1.39699 +217 LEU 211 ILE 214 -0.80962 +218 MET 212 ILE 214 -1.45890 +219 MET 212 ALA 215 -0.59152 +220 GLU 213 ALA 215 -0.92657 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.40600 + 2 VAL 7 ASN 28 -0.54480 + 3 PRO 9 LYS 27 -0.37789 + 4 LEU 10 ALA 26 -0.40086 + 5 LEU 10 GLY 56 -0.31241 + 6 SER 11 ILE 25 -0.69372 + 7 SER 11 GLN 55 -0.87327 + 8 LEU 12 THR 23 -0.47249 + 9 LEU 12 LEU 54 -0.67544 + 10 GLY 13 THR 22 -0.48551 + 11 GLY 13 VAL 53 -0.56011 + 12 ILE 14 MET 21 -0.45598 + 13 GLU 15 VAL 20 -0.84317 + 14 THR 16 GLY 18 -1.06191 + 15 GLY 19 ARG 60 -0.61678 + 16 VAL 20 LYS 59 -0.42635 + 17 PRO 32 ILE 91 -0.34577 + 18 THR 33 ASP 90 -0.48420 + 19 LYS 34 PHE 89 -0.48452 + 20 HIS 35 THR 88 -0.45083 + 21 SER 36 VAL 87 -0.37417 + 22 PHE 39 ARG 219 -0.68563 + 23 SER 40 LEU 220 -0.37691 + 24 GLU 43 ASN 45 -0.77884 + 25 GLU 43 PRO 79 -0.56346 + 26 SER 47 GLY 74 -0.33514 + 27 ALA 48 LEU 72 -0.51133 + 28 VAL 49 THR 223 -0.74226 + 29 SER 50 PHE 70 -0.84996 + 30 ILE 51 GLN 69 -1.03032 + 31 HIS 52 GLY 68 -0.56332 + 32 VAL 53 SER 66 -0.81645 + 33 LEU 54 LYS 65 -0.53060 + 34 GLN 55 ASN 64 -0.30185 + 35 ARG 60 ALA 62 -0.90017 + 36 ALA 61 ASP 63 -0.94892 + 37 ILE 85 ALA 101 -0.36223 + 38 PHE 89 HIS 98 -0.39560 + 39 ASP 90 LEU 97 -0.59638 + 40 ILE 91 ILE 96 -0.45896 + 41 ASP 92 ASP 94 -0.82415 + 42 ASP 92 GLY 95 -0.30059 + 43 GLY 95 LYS 115 -0.30256 + 44 ILE 96 ILE 114 -0.35839 + 45 LEU 97 THR 113 -0.60571 + 46 HIS 98 ILE 112 -0.61664 + 47 VAL 99 LYS 111 -0.51309 + 48 SER 100 GLN 110 -0.57559 + 49 ALA 101 LYS 108 -0.30990 + 50 LYS 102 GLY 107 -0.44545 + 51 ASP 103 ASN 105 -0.80743 + 52 LYS 115 SER 117 -0.91449 + 53 LEU 120 GLU 124 -0.46165 + 54 ASN 121 ASP 123 -1.02263 + 55 ASN 121 GLU 124 -0.68796 + 56 GLU 122 GLU 124 -1.75905 + 57 GLU 122 ILE 125 -0.64075 + 58 ASP 123 ILE 125 -1.13045 + 59 ASP 123 GLN 126 -0.56487 + 60 GLU 124 GLN 126 -1.51892 + 61 GLU 124 LYS 127 -0.67803 + 62 ILE 125 LYS 127 -1.46523 + 63 ILE 125 MET 128 -0.37314 + 64 GLN 126 MET 128 -1.17009 + 65 GLN 126 VAL 129 -0.61613 + 66 LYS 127 VAL 129 -1.39868 + 67 LYS 127 ARG 130 -0.47597 + 68 MET 128 ARG 130 -0.77198 + 69 MET 128 ASP 131 -0.45336 + 70 VAL 129 ASP 131 -1.15013 + 71 VAL 129 ALA 132 -0.30801 + 72 ARG 130 ALA 132 -0.58363 + 73 ASP 131 GLU 133 -1.23809 + 74 ASP 131 ALA 134 -0.41797 + 75 ALA 132 ALA 134 -0.86138 + 76 ALA 132 ASN 135 -0.56880 + 77 GLU 133 ASN 135 -1.50583 + 78 ASN 135 GLU 137 -1.27413 + 79 ASN 135 ALA 138 -0.50947 + 80 ALA 136 ALA 138 -1.01288 + 81 ALA 136 ASP 139 -0.48858 + 82 GLU 137 ASP 139 -1.70891 + 83 GLU 137 ARG 140 -0.54466 + 84 ALA 138 ARG 140 -1.10015 + 85 ALA 138 LYS 141 -0.58427 + 86 ASP 139 LYS 141 -1.27746 + 87 ASP 139 PHE 142 -0.43813 + 88 ARG 140 PHE 142 -0.78918 + 89 ARG 140 GLU 143 -0.52223 + 90 LYS 141 GLU 143 -1.49971 + 91 LYS 141 GLU 144 -0.41748 + 92 PHE 142 GLU 144 -0.83562 + 93 PHE 142 LEU 145 -0.37143 + 94 GLU 143 LEU 145 -1.56309 + 95 GLU 143 VAL 146 -0.42208 + 96 GLU 144 VAL 146 -0.75474 + 97 GLU 144 GLN 147 -0.36763 + 98 LEU 145 GLN 147 -1.12793 + 99 LEU 145 THR 148 -0.40880 +100 VAL 146 THR 148 -0.76544 +101 VAL 146 ARG 149 -0.45119 +102 GLN 147 ARG 149 -1.15998 +103 GLN 147 ASN 150 -0.39899 +104 THR 148 ASN 150 -0.84139 +105 THR 148 GLN 151 -0.30422 +106 ARG 149 GLN 151 -1.38585 +107 ARG 149 GLY 152 -0.46570 +108 ASN 150 GLY 152 -1.04687 +109 ASN 150 ASP 153 -0.35566 +110 GLN 151 ASP 153 -1.07895 +111 GLN 151 HIS 154 -0.56197 +112 GLY 152 HIS 154 -1.66664 +113 GLY 152 LEU 155 -0.81047 +114 ASP 153 LEU 155 -1.41405 +115 ASP 153 LEU 156 -0.65223 +116 HIS 154 LEU 156 -1.17851 +117 HIS 154 HIS 157 -0.61457 +118 LEU 155 HIS 157 -1.07508 +119 LEU 155 SER 158 -0.51144 +120 LEU 156 SER 158 -0.93486 +121 LEU 156 THR 159 -0.50904 +122 HIS 157 THR 159 -0.96179 +123 SER 158 ARG 160 -0.54453 +124 SER 158 LYS 161 -0.37692 +125 THR 159 LYS 161 -1.27456 +126 THR 159 GLN 162 -0.35528 +127 ARG 160 GLN 162 -0.57861 +128 LYS 161 VAL 163 -1.37949 +129 LYS 161 GLU 164 -0.49120 +130 GLN 162 GLU 164 -0.94246 +131 GLN 162 GLU 165 -0.38518 +132 VAL 163 GLU 165 -1.22219 +133 VAL 163 ALA 166 -0.42388 +134 GLU 164 ALA 166 -1.16427 +135 ALA 166 ASP 168 -0.90302 +136 ALA 166 LYS 169 -0.43869 +137 GLY 167 LYS 169 -0.66496 +138 PRO 171 ASP 173 -1.32687 +139 PRO 171 ASP 174 -0.67037 +140 ALA 172 ASP 174 -1.35197 +141 ALA 172 LYS 175 -0.48679 +142 ASP 173 LYS 175 -0.88349 +143 ASP 174 THR 176 -0.84062 +144 ASP 174 ALA 177 -0.33321 +145 LYS 175 ALA 177 -0.91010 +146 LYS 175 ILE 178 -0.41146 +147 THR 176 ILE 178 -0.94018 +148 THR 176 GLU 179 -0.37837 +149 ALA 177 GLU 179 -1.01428 +150 ALA 177 SER 180 -0.52878 +151 ILE 178 SER 180 -1.39753 +152 ILE 178 ALA 181 -0.63187 +153 GLU 179 ALA 181 -1.15275 +154 GLU 179 LEU 182 -0.45567 +155 SER 180 LEU 182 -1.03030 +156 SER 180 THR 183 -0.42068 +157 ALA 181 THR 183 -1.06923 +158 ALA 181 ALA 184 -0.48946 +159 LEU 182 ALA 184 -1.19635 +160 LEU 182 LEU 185 -0.49993 +161 THR 183 LEU 185 -1.13183 +162 THR 183 GLU 186 -0.45290 +163 ALA 184 GLU 186 -1.19497 +164 ALA 184 THR 187 -0.64408 +165 LEU 185 THR 187 -1.48370 +166 LEU 185 ALA 188 -0.63205 +167 GLU 186 ALA 188 -1.16657 +168 GLU 186 LEU 189 -0.36686 +169 THR 187 LEU 189 -1.01238 +170 ALA 188 LYS 190 -0.66010 +171 ASP 193 ALA 195 -1.02882 +172 ASP 193 ALA 196 -0.39685 +173 LYS 194 ALA 196 -1.13946 +174 LYS 194 ILE 197 -0.59570 +175 ALA 195 ILE 197 -1.33563 +176 ALA 195 GLU 198 -0.82742 +177 ALA 196 GLU 198 -1.42816 +178 ALA 196 ALA 199 -0.55543 +179 ILE 197 ALA 199 -1.00989 +180 ILE 197 LYS 200 -0.51773 +181 GLU 198 LYS 200 -1.16903 +182 GLU 198 MET 201 -0.38197 +183 ALA 199 MET 201 -0.83231 +184 ALA 199 GLN 202 -0.37739 +185 LYS 200 GLN 202 -1.47755 +186 LYS 200 GLU 203 -0.53563 +187 MET 201 GLU 203 -1.23326 +188 MET 201 LEU 204 -0.60300 +189 GLN 202 LEU 204 -1.67853 +190 GLN 202 ALA 205 -0.87233 +191 GLU 203 ALA 205 -1.44944 +192 GLU 203 GLN 206 -0.39030 +193 LEU 204 GLN 206 -0.88162 +194 LEU 204 VAL 207 -0.33015 +195 ALA 205 VAL 207 -0.61835 +196 SER 208 LYS 210 -1.00188 +197 SER 208 LEU 211 -0.45101 +198 GLN 209 LEU 211 -1.00962 +199 GLN 209 MET 212 -0.40960 +200 LYS 210 MET 212 -1.22702 +201 LYS 210 GLU 213 -0.53336 +202 LEU 211 GLU 213 -1.39699 +203 LEU 211 ILE 214 -0.80962 +204 MET 212 ILE 214 -1.45890 +205 MET 212 ALA 215 -0.59152 +206 GLU 213 ALA 215 -0.92657 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 92 98 94 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 93 99 95 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.381332236392484 1 + roznica 0.381441569362217 1 + roznica 0.381541406718778 1 + roznica 0.381631603685262 1 + roznica 0.381712030610998 1 + roznica 0.381782573841366 1 + roznica 0.381843136559775 1 + roznica 0.381893639631328 1 + roznica 0.381934022418034 1 +Velocities reset to random values, time 9.00 +Momenta zeroed out, time 9.00 + roznica 0.381960137923594 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 ILE 91 + 59 ILE 31 ASP 92 + 60 PRO 32 ASP 90 + 61 PRO 32 ILE 91 + 62 THR 33 PHE 89 + 63 THR 33 ASP 90 + 64 LYS 34 THR 88 + 65 LYS 34 PHE 89 + 66 HIS 35 VAL 87 + 67 HIS 35 THR 88 + 68 SER 36 GLU 86 + 69 SER 36 VAL 87 + 70 GLN 37 GLU 86 + 71 VAL 38 GLN 84 + 72 VAL 38 ASN 218 + 73 PHE 39 PRO 83 + 74 PHE 39 GLN 84 + 75 PHE 39 ASN 218 + 76 PHE 39 ARG 219 + 77 PHE 39 LEU 220 + 78 SER 40 ALA 42 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 PRO 79 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 MET 128 ALA 132 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 ARG 140 GLU 144 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.740186252099 + VDW energy between peptide-group centers: -389.681667951989 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.40269 + 2 VAL 7 ASN 28 -0.54232 + 3 VAL 7 THR 29 -0.52858 + 4 PRO 9 LYS 27 -0.37850 + 5 LEU 10 ALA 26 -0.40223 + 6 LEU 10 GLN 55 -0.49865 + 7 LEU 10 GLY 56 -0.31242 + 8 SER 11 ILE 25 -0.68499 + 9 SER 11 GLN 55 -0.87787 + 10 LEU 12 THR 23 -0.47075 + 11 LEU 12 LEU 24 -0.37159 + 12 LEU 12 LEU 54 -0.68300 + 13 GLY 13 MET 21 -0.38932 + 14 GLY 13 THR 22 -0.49348 + 15 GLY 13 VAL 53 -0.55885 + 16 ILE 14 MET 21 -0.45677 + 17 GLU 15 GLY 19 -0.40719 + 18 GLU 15 VAL 20 -0.84150 + 19 THR 16 GLY 18 -1.04076 + 20 GLY 19 ARG 60 -0.61163 + 21 VAL 20 LYS 59 -0.42279 + 22 VAL 20 ARG 60 -0.54418 + 23 PRO 32 ILE 91 -0.34588 + 24 THR 33 ASP 90 -0.48602 + 25 LYS 34 PHE 89 -0.48469 + 26 HIS 35 THR 88 -0.45335 + 27 SER 36 VAL 87 -0.37313 + 28 PHE 39 ARG 219 -0.68263 + 29 SER 40 LEU 220 -0.38365 + 30 THR 41 LEU 220 -0.35612 + 31 GLU 43 ASN 45 -0.78531 + 32 GLU 43 PRO 79 -0.56663 + 33 SER 47 ASP 73 -0.33394 + 34 SER 47 GLY 74 -0.33411 + 35 ALA 48 LEU 72 -0.51223 + 36 VAL 49 THR 223 -0.73981 + 37 SER 50 PHE 70 -0.85209 + 38 ILE 51 GLN 69 -1.02328 + 39 HIS 52 GLY 68 -0.55940 + 40 VAL 53 SER 66 -0.81058 + 41 LEU 54 ASN 64 -0.32242 + 42 LEU 54 LYS 65 -0.52629 + 43 GLN 55 ASN 64 -0.30273 + 44 ARG 60 ALA 62 -0.90268 + 45 ALA 61 ASP 63 -0.94812 + 46 ILE 85 ALA 101 -0.35638 + 47 GLU 86 ALA 101 -0.31321 + 48 PHE 89 HIS 98 -0.39563 + 49 ASP 90 LEU 97 -0.59646 + 50 ILE 91 GLY 95 -0.44636 + 51 ILE 91 ILE 96 -0.46067 + 52 ASP 92 ASP 94 -0.83405 + 53 ASP 92 GLY 95 -0.30148 + 54 GLY 95 LYS 115 -0.30105 + 55 ILE 96 ILE 114 -0.36071 + 56 LEU 97 THR 113 -0.60639 + 57 HIS 98 ILE 112 -0.61724 + 58 VAL 99 LYS 111 -0.51701 + 59 SER 100 GLU 109 -0.34068 + 60 SER 100 GLN 110 -0.57814 + 61 ALA 101 LYS 108 -0.30976 + 62 ALA 101 GLU 109 -0.30043 + 63 LYS 102 GLY 107 -0.44281 + 64 ASP 103 ASN 105 -0.81811 + 65 LYS 115 SER 117 -0.91304 + 66 LEU 120 GLU 124 -0.46318 + 67 ASN 121 ASP 123 -1.02296 + 68 ASN 121 GLU 124 -0.69345 + 69 GLU 122 GLU 124 -1.77630 + 70 GLU 122 ILE 125 -0.64607 + 71 ASP 123 ILE 125 -1.13651 + 72 ASP 123 GLN 126 -0.56707 + 73 GLU 124 GLN 126 -1.50921 + 74 GLU 124 LYS 127 -0.67816 + 75 ILE 125 LYS 127 -1.47773 + 76 ILE 125 MET 128 -0.37085 + 77 GLN 126 MET 128 -1.17181 + 78 GLN 126 VAL 129 -0.61434 + 79 LYS 127 VAL 129 -1.38356 + 80 LYS 127 ARG 130 -0.47527 + 81 MET 128 ARG 130 -0.77682 + 82 MET 128 ASP 131 -0.45846 + 83 VAL 129 ASP 131 -1.15697 + 84 VAL 129 ALA 132 -0.31042 + 85 ARG 130 ALA 132 -0.58280 + 86 ASP 131 GLU 133 -1.21016 + 87 ASP 131 ALA 134 -0.41119 + 88 ALA 132 ALA 134 -0.84989 + 89 ALA 132 ASN 135 -0.57005 + 90 GLU 133 ASN 135 -1.52703 + 91 ASN 135 GLU 137 -1.25275 + 92 ASN 135 ALA 138 -0.50546 + 93 ALA 136 ALA 138 -1.00805 + 94 ALA 136 ASP 139 -0.48443 + 95 GLU 137 ASP 139 -1.70151 + 96 GLU 137 ARG 140 -0.54569 + 97 ALA 138 ARG 140 -1.09186 + 98 ALA 138 LYS 141 -0.58672 + 99 ASP 139 LYS 141 -1.28837 +100 ASP 139 PHE 142 -0.43785 +101 ARG 140 PHE 142 -0.78456 +102 ARG 140 GLU 143 -0.52113 +103 LYS 141 GLU 143 -1.49487 +104 LYS 141 GLU 144 -0.41753 +105 PHE 142 GLU 144 -0.84014 +106 PHE 142 LEU 145 -0.37090 +107 GLU 143 LEU 145 -1.57155 +108 GLU 143 VAL 146 -0.42382 +109 GLU 144 VAL 146 -0.75704 +110 GLU 144 GLN 147 -0.37166 +111 LEU 145 GLN 147 -1.14662 +112 LEU 145 THR 148 -0.41148 +113 VAL 146 THR 148 -0.76884 +114 VAL 146 ARG 149 -0.45271 +115 GLN 147 ARG 149 -1.16032 +116 GLN 147 ASN 150 -0.39528 +117 THR 148 ASN 150 -0.83440 +118 THR 148 GLN 151 -0.30137 +119 ARG 149 GLN 151 -1.38999 +120 ARG 149 GLY 152 -0.46685 +121 ASN 150 GLY 152 -1.04829 +122 ASN 150 ASP 153 -0.35307 +123 GLN 151 ASP 153 -1.07579 +124 GLN 151 HIS 154 -0.55845 +125 GLY 152 HIS 154 -1.66266 +126 GLY 152 LEU 155 -0.80803 +127 ASP 153 LEU 155 -1.42424 +128 ASP 153 LEU 156 -0.65583 +129 HIS 154 LEU 156 -1.18721 +130 HIS 154 HIS 157 -0.62080 +131 LEU 155 HIS 157 -1.08429 +132 LEU 155 SER 158 -0.51604 +133 LEU 156 SER 158 -0.94043 +134 LEU 156 THR 159 -0.51119 +135 HIS 157 THR 159 -0.95855 +136 SER 158 ARG 160 -0.54506 +137 SER 158 LYS 161 -0.37412 +138 THR 159 LYS 161 -1.25691 +139 THR 159 GLN 162 -0.35447 +140 ARG 160 GLN 162 -0.58060 +141 LYS 161 VAL 163 -1.38494 +142 LYS 161 GLU 164 -0.49437 +143 GLN 162 GLU 164 -0.93695 +144 GLN 162 GLU 165 -0.38448 +145 VAL 163 GLU 165 -1.21236 +146 VAL 163 ALA 166 -0.42441 +147 GLU 164 ALA 166 -1.17218 +148 ALA 166 ASP 168 -0.89545 +149 ALA 166 LYS 169 -0.43532 +150 GLY 167 LYS 169 -0.66342 +151 PRO 171 ASP 173 -1.32112 +152 PRO 171 ASP 174 -0.67294 +153 ALA 172 ASP 174 -1.36433 +154 ALA 172 LYS 175 -0.49087 +155 ASP 173 LYS 175 -0.88167 +156 ASP 174 THR 176 -0.83805 +157 ASP 174 ALA 177 -0.33284 +158 LYS 175 ALA 177 -0.91051 +159 LYS 175 ILE 178 -0.41180 +160 THR 176 ILE 178 -0.94333 +161 THR 176 GLU 179 -0.38026 +162 ALA 177 GLU 179 -1.01947 +163 ALA 177 SER 180 -0.53123 +164 ILE 178 SER 180 -1.39675 +165 ILE 178 ALA 181 -0.62953 +166 GLU 179 ALA 181 -1.14908 +167 GLU 179 LEU 182 -0.45579 +168 SER 180 LEU 182 -1.02450 +169 SER 180 THR 183 -0.42158 +170 ALA 181 THR 183 -1.07505 +171 ALA 181 ALA 184 -0.49301 +172 LEU 182 ALA 184 -1.20061 +173 LEU 182 LEU 185 -0.50325 +174 THR 183 LEU 185 -1.13247 +175 THR 183 GLU 186 -0.45421 +176 ALA 184 GLU 186 -1.20664 +177 ALA 184 THR 187 -0.64319 +178 LEU 185 THR 187 -1.47058 +179 LEU 185 ALA 188 -0.62942 +180 GLU 186 ALA 188 -1.16749 +181 GLU 186 LEU 189 -0.36508 +182 THR 187 LEU 189 -1.01167 +183 ALA 188 LYS 190 -0.65932 +184 ASP 193 ALA 195 -1.02763 +185 ASP 193 ALA 196 -0.39790 +186 LYS 194 ALA 196 -1.14205 +187 LYS 194 ILE 197 -0.59430 +188 ALA 195 ILE 197 -1.33031 +189 ALA 195 GLU 198 -0.83003 +190 ALA 196 GLU 198 -1.42922 +191 ALA 196 ALA 199 -0.55768 +192 ILE 197 ALA 199 -1.01250 +193 ILE 197 LYS 200 -0.51603 +194 GLU 198 LYS 200 -1.15696 +195 GLU 198 MET 201 -0.38157 +196 ALA 199 MET 201 -0.83387 +197 ALA 199 GLN 202 -0.37800 +198 LYS 200 GLN 202 -1.49031 +199 LYS 200 GLU 203 -0.54101 +200 MET 201 GLU 203 -1.23858 +201 MET 201 LEU 204 -0.60625 +202 GLN 202 LEU 204 -1.68039 +203 GLN 202 ALA 205 -0.87064 +204 GLU 203 ALA 205 -1.43783 +205 GLU 203 GLN 206 -0.38986 +206 LEU 204 GLN 206 -0.88270 +207 LEU 204 VAL 207 -0.32802 +208 ALA 205 VAL 207 -0.61258 +209 SER 208 LYS 210 -1.01610 +210 SER 208 LEU 211 -0.45487 +211 GLN 209 LEU 211 -1.00553 +212 GLN 209 MET 212 -0.40986 +213 LYS 210 MET 212 -1.22545 +214 LYS 210 GLU 213 -0.53099 +215 LEU 211 GLU 213 -1.39179 +216 LEU 211 ILE 214 -0.81746 +217 MET 212 ILE 214 -1.47838 +218 MET 212 ALA 215 -0.59380 +219 GLU 213 ALA 215 -0.92064 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.40269 + 2 VAL 7 ASN 28 -0.54232 + 3 PRO 9 LYS 27 -0.37850 + 4 LEU 10 ALA 26 -0.40223 + 5 LEU 10 GLY 56 -0.31242 + 6 SER 11 ILE 25 -0.68499 + 7 SER 11 GLN 55 -0.87787 + 8 LEU 12 THR 23 -0.47075 + 9 LEU 12 LEU 54 -0.68300 + 10 GLY 13 THR 22 -0.49348 + 11 GLY 13 VAL 53 -0.55885 + 12 ILE 14 MET 21 -0.45677 + 13 GLU 15 VAL 20 -0.84150 + 14 THR 16 GLY 18 -1.04076 + 15 GLY 19 ARG 60 -0.61163 + 16 VAL 20 LYS 59 -0.42279 + 17 PRO 32 ILE 91 -0.34588 + 18 THR 33 ASP 90 -0.48602 + 19 LYS 34 PHE 89 -0.48469 + 20 HIS 35 THR 88 -0.45335 + 21 SER 36 VAL 87 -0.37313 + 22 PHE 39 ARG 219 -0.68263 + 23 SER 40 LEU 220 -0.38365 + 24 GLU 43 ASN 45 -0.78531 + 25 GLU 43 PRO 79 -0.56663 + 26 SER 47 GLY 74 -0.33411 + 27 ALA 48 LEU 72 -0.51223 + 28 VAL 49 THR 223 -0.73981 + 29 SER 50 PHE 70 -0.85209 + 30 ILE 51 GLN 69 -1.02328 + 31 HIS 52 GLY 68 -0.55940 + 32 VAL 53 SER 66 -0.81058 + 33 LEU 54 LYS 65 -0.52629 + 34 GLN 55 ASN 64 -0.30273 + 35 ARG 60 ALA 62 -0.90268 + 36 ALA 61 ASP 63 -0.94812 + 37 ILE 85 ALA 101 -0.35638 + 38 PHE 89 HIS 98 -0.39563 + 39 ASP 90 LEU 97 -0.59646 + 40 ILE 91 ILE 96 -0.46067 + 41 ASP 92 ASP 94 -0.83405 + 42 ASP 92 GLY 95 -0.30148 + 43 GLY 95 LYS 115 -0.30105 + 44 ILE 96 ILE 114 -0.36071 + 45 LEU 97 THR 113 -0.60639 + 46 HIS 98 ILE 112 -0.61724 + 47 VAL 99 LYS 111 -0.51701 + 48 SER 100 GLN 110 -0.57814 + 49 ALA 101 LYS 108 -0.30976 + 50 LYS 102 GLY 107 -0.44281 + 51 ASP 103 ASN 105 -0.81811 + 52 LYS 115 SER 117 -0.91304 + 53 LEU 120 GLU 124 -0.46318 + 54 ASN 121 ASP 123 -1.02296 + 55 ASN 121 GLU 124 -0.69345 + 56 GLU 122 GLU 124 -1.77630 + 57 GLU 122 ILE 125 -0.64607 + 58 ASP 123 ILE 125 -1.13651 + 59 ASP 123 GLN 126 -0.56707 + 60 GLU 124 GLN 126 -1.50921 + 61 GLU 124 LYS 127 -0.67816 + 62 ILE 125 LYS 127 -1.47773 + 63 ILE 125 MET 128 -0.37085 + 64 GLN 126 MET 128 -1.17181 + 65 GLN 126 VAL 129 -0.61434 + 66 LYS 127 VAL 129 -1.38356 + 67 LYS 127 ARG 130 -0.47527 + 68 MET 128 ARG 130 -0.77682 + 69 MET 128 ASP 131 -0.45846 + 70 VAL 129 ASP 131 -1.15697 + 71 VAL 129 ALA 132 -0.31042 + 72 ARG 130 ALA 132 -0.58280 + 73 ASP 131 GLU 133 -1.21016 + 74 ASP 131 ALA 134 -0.41119 + 75 ALA 132 ALA 134 -0.84989 + 76 ALA 132 ASN 135 -0.57005 + 77 GLU 133 ASN 135 -1.52703 + 78 ASN 135 GLU 137 -1.25275 + 79 ASN 135 ALA 138 -0.50546 + 80 ALA 136 ALA 138 -1.00805 + 81 ALA 136 ASP 139 -0.48443 + 82 GLU 137 ASP 139 -1.70151 + 83 GLU 137 ARG 140 -0.54569 + 84 ALA 138 ARG 140 -1.09186 + 85 ALA 138 LYS 141 -0.58672 + 86 ASP 139 LYS 141 -1.28837 + 87 ASP 139 PHE 142 -0.43785 + 88 ARG 140 PHE 142 -0.78456 + 89 ARG 140 GLU 143 -0.52113 + 90 LYS 141 GLU 143 -1.49487 + 91 LYS 141 GLU 144 -0.41753 + 92 PHE 142 GLU 144 -0.84014 + 93 PHE 142 LEU 145 -0.37090 + 94 GLU 143 LEU 145 -1.57155 + 95 GLU 143 VAL 146 -0.42382 + 96 GLU 144 VAL 146 -0.75704 + 97 GLU 144 GLN 147 -0.37166 + 98 LEU 145 GLN 147 -1.14662 + 99 LEU 145 THR 148 -0.41148 +100 VAL 146 THR 148 -0.76884 +101 VAL 146 ARG 149 -0.45271 +102 GLN 147 ARG 149 -1.16032 +103 GLN 147 ASN 150 -0.39528 +104 THR 148 ASN 150 -0.83440 +105 THR 148 GLN 151 -0.30137 +106 ARG 149 GLN 151 -1.38999 +107 ARG 149 GLY 152 -0.46685 +108 ASN 150 GLY 152 -1.04829 +109 ASN 150 ASP 153 -0.35307 +110 GLN 151 ASP 153 -1.07579 +111 GLN 151 HIS 154 -0.55845 +112 GLY 152 HIS 154 -1.66266 +113 GLY 152 LEU 155 -0.80803 +114 ASP 153 LEU 155 -1.42424 +115 ASP 153 LEU 156 -0.65583 +116 HIS 154 LEU 156 -1.18721 +117 HIS 154 HIS 157 -0.62080 +118 LEU 155 HIS 157 -1.08429 +119 LEU 155 SER 158 -0.51604 +120 LEU 156 SER 158 -0.94043 +121 LEU 156 THR 159 -0.51119 +122 HIS 157 THR 159 -0.95855 +123 SER 158 ARG 160 -0.54506 +124 SER 158 LYS 161 -0.37412 +125 THR 159 LYS 161 -1.25691 +126 THR 159 GLN 162 -0.35447 +127 ARG 160 GLN 162 -0.58060 +128 LYS 161 VAL 163 -1.38494 +129 LYS 161 GLU 164 -0.49437 +130 GLN 162 GLU 164 -0.93695 +131 GLN 162 GLU 165 -0.38448 +132 VAL 163 GLU 165 -1.21236 +133 VAL 163 ALA 166 -0.42441 +134 GLU 164 ALA 166 -1.17218 +135 ALA 166 ASP 168 -0.89545 +136 ALA 166 LYS 169 -0.43532 +137 GLY 167 LYS 169 -0.66342 +138 PRO 171 ASP 173 -1.32112 +139 PRO 171 ASP 174 -0.67294 +140 ALA 172 ASP 174 -1.36433 +141 ALA 172 LYS 175 -0.49087 +142 ASP 173 LYS 175 -0.88167 +143 ASP 174 THR 176 -0.83805 +144 ASP 174 ALA 177 -0.33284 +145 LYS 175 ALA 177 -0.91051 +146 LYS 175 ILE 178 -0.41180 +147 THR 176 ILE 178 -0.94333 +148 THR 176 GLU 179 -0.38026 +149 ALA 177 GLU 179 -1.01947 +150 ALA 177 SER 180 -0.53123 +151 ILE 178 SER 180 -1.39675 +152 ILE 178 ALA 181 -0.62953 +153 GLU 179 ALA 181 -1.14908 +154 GLU 179 LEU 182 -0.45579 +155 SER 180 LEU 182 -1.02450 +156 SER 180 THR 183 -0.42158 +157 ALA 181 THR 183 -1.07505 +158 ALA 181 ALA 184 -0.49301 +159 LEU 182 ALA 184 -1.20061 +160 LEU 182 LEU 185 -0.50325 +161 THR 183 LEU 185 -1.13247 +162 THR 183 GLU 186 -0.45421 +163 ALA 184 GLU 186 -1.20664 +164 ALA 184 THR 187 -0.64319 +165 LEU 185 THR 187 -1.47058 +166 LEU 185 ALA 188 -0.62942 +167 GLU 186 ALA 188 -1.16749 +168 GLU 186 LEU 189 -0.36508 +169 THR 187 LEU 189 -1.01167 +170 ALA 188 LYS 190 -0.65932 +171 ASP 193 ALA 195 -1.02763 +172 ASP 193 ALA 196 -0.39790 +173 LYS 194 ALA 196 -1.14205 +174 LYS 194 ILE 197 -0.59430 +175 ALA 195 ILE 197 -1.33031 +176 ALA 195 GLU 198 -0.83003 +177 ALA 196 GLU 198 -1.42922 +178 ALA 196 ALA 199 -0.55768 +179 ILE 197 ALA 199 -1.01250 +180 ILE 197 LYS 200 -0.51603 +181 GLU 198 LYS 200 -1.15696 +182 GLU 198 MET 201 -0.38157 +183 ALA 199 MET 201 -0.83387 +184 ALA 199 GLN 202 -0.37800 +185 LYS 200 GLN 202 -1.49031 +186 LYS 200 GLU 203 -0.54101 +187 MET 201 GLU 203 -1.23858 +188 MET 201 LEU 204 -0.60625 +189 GLN 202 LEU 204 -1.68039 +190 GLN 202 ALA 205 -0.87064 +191 GLU 203 ALA 205 -1.43783 +192 GLU 203 GLN 206 -0.38986 +193 LEU 204 GLN 206 -0.88270 +194 LEU 204 VAL 207 -0.32802 +195 ALA 205 VAL 207 -0.61258 +196 SER 208 LYS 210 -1.01610 +197 SER 208 LEU 211 -0.45487 +198 GLN 209 LEU 211 -1.00553 +199 GLN 209 MET 212 -0.40986 +200 LYS 210 MET 212 -1.22545 +201 LYS 210 GLU 213 -0.53099 +202 LEU 211 GLU 213 -1.39179 +203 LEU 211 ILE 214 -0.81746 +204 MET 212 ILE 214 -1.47838 +205 MET 212 ALA 215 -0.59380 +206 GLU 213 ALA 215 -0.92064 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 92 98 94 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 93 99 95 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.381939088484468 1 + roznica 0.381907761106540 1 + roznica 0.381866181788305 1 + roznica 0.381814398176836 1 + roznica 0.381752479758149 1 + roznica 0.381680517814744 1 + roznica 0.381598625144638 1 + roznica 0.381506935554445 1 + roznica 0.381405603132667 1 + roznica 0.381294801308284 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 ILE 91 + 59 ILE 31 ASP 92 + 60 PRO 32 ASP 90 + 61 PRO 32 ILE 91 + 62 THR 33 PHE 89 + 63 THR 33 ASP 90 + 64 LYS 34 THR 88 + 65 LYS 34 PHE 89 + 66 HIS 35 VAL 87 + 67 HIS 35 THR 88 + 68 SER 36 GLU 86 + 69 SER 36 VAL 87 + 70 GLN 37 GLU 86 + 71 VAL 38 GLN 84 + 72 VAL 38 ASN 218 + 73 PHE 39 PRO 83 + 74 PHE 39 GLN 84 + 75 PHE 39 ASN 218 + 76 PHE 39 ARG 219 + 77 PHE 39 LEU 220 + 78 SER 40 ALA 42 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 PRO 79 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 MET 128 ALA 132 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 ARG 140 GLU 144 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.729216873326 + VDW energy between peptide-group centers: -389.696948137234 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.39962 + 2 VAL 7 ASN 28 -0.53993 + 3 VAL 7 THR 29 -0.52960 + 4 PRO 9 LYS 27 -0.38018 + 5 LEU 10 ALA 26 -0.40411 + 6 LEU 10 GLN 55 -0.49952 + 7 LEU 10 GLY 56 -0.31214 + 8 SER 11 ILE 25 -0.67968 + 9 SER 11 GLN 55 -0.88645 + 10 LEU 12 THR 23 -0.47173 + 11 LEU 12 LEU 24 -0.37191 + 12 LEU 12 LEU 54 -0.68531 + 13 GLY 13 MET 21 -0.38507 + 14 GLY 13 THR 22 -0.48945 + 15 GLY 13 VAL 53 -0.55992 + 16 ILE 14 MET 21 -0.45273 + 17 GLU 15 GLY 19 -0.40349 + 18 GLU 15 VAL 20 -0.83339 + 19 THR 16 GLY 18 -1.03392 + 20 GLY 19 ARG 60 -0.61074 + 21 VAL 20 LYS 59 -0.42264 + 22 VAL 20 ARG 60 -0.54637 + 23 PRO 32 ILE 91 -0.34698 + 24 THR 33 ASP 90 -0.48876 + 25 LYS 34 THR 88 -0.30004 + 26 LYS 34 PHE 89 -0.48542 + 27 HIS 35 THR 88 -0.45195 + 28 SER 36 VAL 87 -0.37220 + 29 PHE 39 ARG 219 -0.68087 + 30 SER 40 LEU 220 -0.38306 + 31 THR 41 LEU 220 -0.35559 + 32 GLU 43 ASN 45 -0.79369 + 33 GLU 43 PRO 79 -0.56409 + 34 SER 47 ASP 73 -0.33520 + 35 SER 47 GLY 74 -0.33572 + 36 ALA 48 LEU 72 -0.50956 + 37 VAL 49 THR 223 -0.74554 + 38 SER 50 PHE 70 -0.85332 + 39 ILE 51 GLN 69 -1.01577 + 40 HIS 52 GLY 68 -0.55838 + 41 VAL 53 SER 66 -0.80513 + 42 LEU 54 ASN 64 -0.32396 + 43 LEU 54 LYS 65 -0.52416 + 44 GLN 55 ASN 64 -0.30297 + 45 ARG 60 ALA 62 -0.90295 + 46 ALA 61 ASP 63 -0.96334 + 47 ILE 85 ALA 101 -0.35907 + 48 GLU 86 ALA 101 -0.31572 + 49 PHE 89 HIS 98 -0.39501 + 50 ASP 90 LEU 97 -0.59538 + 51 ILE 91 GLY 95 -0.44524 + 52 ILE 91 ILE 96 -0.46151 + 53 ASP 92 ASP 94 -0.83735 + 54 GLY 95 LYS 115 -0.30595 + 55 ILE 96 ILE 114 -0.36053 + 56 LEU 97 THR 113 -0.60597 + 57 HIS 98 ILE 112 -0.61916 + 58 VAL 99 LYS 111 -0.51897 + 59 SER 100 GLU 109 -0.34248 + 60 SER 100 GLN 110 -0.57296 + 61 ALA 101 LYS 108 -0.30617 + 62 LYS 102 GLY 107 -0.43799 + 63 ASP 103 ASN 105 -0.81251 + 64 LYS 115 SER 117 -0.90980 + 65 LEU 120 GLU 124 -0.46552 + 66 ASN 121 ASP 123 -1.02455 + 67 ASN 121 GLU 124 -0.68582 + 68 GLU 122 GLU 124 -1.74062 + 69 GLU 122 ILE 125 -0.64336 + 70 ASP 123 ILE 125 -1.14273 + 71 ASP 123 GLN 126 -0.56621 + 72 GLU 124 GLN 126 -1.50601 + 73 GLU 124 LYS 127 -0.67505 + 74 ILE 125 LYS 127 -1.46172 + 75 ILE 125 MET 128 -0.36892 + 76 GLN 126 MET 128 -1.17198 + 77 GLN 126 VAL 129 -0.61396 + 78 LYS 127 VAL 129 -1.38551 + 79 LYS 127 ARG 130 -0.47775 + 80 MET 128 ARG 130 -0.78303 + 81 MET 128 ASP 131 -0.45874 + 82 VAL 129 ASP 131 -1.14200 + 83 VAL 129 ALA 132 -0.30781 + 84 ARG 130 ALA 132 -0.58103 + 85 ASP 131 GLU 133 -1.21750 + 86 ASP 131 ALA 134 -0.41437 + 87 ALA 132 ALA 134 -0.85451 + 88 ALA 132 ASN 135 -0.57013 + 89 GLU 133 ASN 135 -1.52496 + 90 ASN 135 GLU 137 -1.24647 + 91 ASN 135 ALA 138 -0.50795 + 92 ALA 136 ALA 138 -1.01672 + 93 ALA 136 ASP 139 -0.48440 + 94 GLU 137 ASP 139 -1.68141 + 95 GLU 137 ARG 140 -0.54352 + 96 ALA 138 ARG 140 -1.09292 + 97 ALA 138 LYS 141 -0.58966 + 98 ASP 139 LYS 141 -1.30040 + 99 ASP 139 PHE 142 -0.43900 +100 ARG 140 PHE 142 -0.78392 +101 ARG 140 GLU 143 -0.52197 +102 LYS 141 GLU 143 -1.50648 +103 LYS 141 GLU 144 -0.41755 +104 PHE 142 GLU 144 -0.83910 +105 PHE 142 LEU 145 -0.36837 +106 GLU 143 LEU 145 -1.56864 +107 GLU 143 VAL 146 -0.42251 +108 GLU 144 VAL 146 -0.75545 +109 GLU 144 GLN 147 -0.37045 +110 LEU 145 GLN 147 -1.14563 +111 LEU 145 THR 148 -0.41235 +112 VAL 146 THR 148 -0.76869 +113 VAL 146 ARG 149 -0.45233 +114 GLN 147 ARG 149 -1.15951 +115 GLN 147 ASN 150 -0.39432 +116 THR 148 ASN 150 -0.83112 +117 THR 148 GLN 151 -0.30131 +118 ARG 149 GLN 151 -1.39668 +119 ARG 149 GLY 152 -0.46641 +120 ASN 150 GLY 152 -1.05172 +121 ASN 150 ASP 153 -0.35497 +122 GLN 151 ASP 153 -1.08085 +123 GLN 151 HIS 154 -0.56141 +124 GLY 152 HIS 154 -1.68323 +125 GLY 152 LEU 155 -0.80810 +126 ASP 153 LEU 155 -1.42080 +127 ASP 153 LEU 156 -0.65690 +128 HIS 154 LEU 156 -1.19264 +129 HIS 154 HIS 157 -0.62158 +130 LEU 155 HIS 157 -1.08909 +131 LEU 155 SER 158 -0.51465 +132 LEU 156 SER 158 -0.93531 +133 LEU 156 THR 159 -0.50679 +134 HIS 157 THR 159 -0.95128 +135 SER 158 ARG 160 -0.54553 +136 SER 158 LYS 161 -0.37519 +137 THR 159 LYS 161 -1.26420 +138 THR 159 GLN 162 -0.35541 +139 ARG 160 GLN 162 -0.57951 +140 LYS 161 VAL 163 -1.36897 +141 LYS 161 GLU 164 -0.49617 +142 GLN 162 GLU 164 -0.94627 +143 GLN 162 GLU 165 -0.38751 +144 VAL 163 GLU 165 -1.22177 +145 VAL 163 ALA 166 -0.42723 +146 GLU 164 ALA 166 -1.17307 +147 ALA 166 ASP 168 -0.89156 +148 ALA 166 LYS 169 -0.43638 +149 GLY 167 LYS 169 -0.66938 +150 PRO 171 ASP 173 -1.31576 +151 PRO 171 ASP 174 -0.67511 +152 ALA 172 ASP 174 -1.37230 +153 ALA 172 LYS 175 -0.49353 +154 ASP 173 LYS 175 -0.87742 +155 ASP 174 THR 176 -0.83676 +156 ASP 174 ALA 177 -0.33137 +157 LYS 175 ALA 177 -0.90277 +158 LYS 175 ILE 178 -0.41085 +159 THR 176 ILE 178 -0.94937 +160 THR 176 GLU 179 -0.38007 +161 ALA 177 GLU 179 -1.01853 +162 ALA 177 SER 180 -0.52830 +163 ILE 178 SER 180 -1.39615 +164 ILE 178 ALA 181 -0.62566 +165 GLU 179 ALA 181 -1.14701 +166 GLU 179 LEU 182 -0.45507 +167 SER 180 LEU 182 -1.02408 +168 SER 180 THR 183 -0.42128 +169 ALA 181 THR 183 -1.07638 +170 ALA 181 ALA 184 -0.49433 +171 LEU 182 ALA 184 -1.19840 +172 LEU 182 LEU 185 -0.50667 +173 THR 183 LEU 185 -1.14649 +174 THR 183 GLU 186 -0.45663 +175 ALA 184 GLU 186 -1.20224 +176 ALA 184 THR 187 -0.64825 +177 LEU 185 THR 187 -1.47716 +178 LEU 185 ALA 188 -0.63174 +179 GLU 186 ALA 188 -1.16809 +180 GLU 186 LEU 189 -0.36630 +181 THR 187 LEU 189 -1.01294 +182 ALA 188 LYS 190 -0.65728 +183 ASP 193 ALA 195 -1.02031 +184 ASP 193 ALA 196 -0.39618 +185 LYS 194 ALA 196 -1.14663 +186 LYS 194 ILE 197 -0.59647 +187 ALA 195 ILE 197 -1.32885 +188 ALA 195 GLU 198 -0.83001 +189 ALA 196 GLU 198 -1.43453 +190 ALA 196 ALA 199 -0.55889 +191 ILE 197 ALA 199 -1.00609 +192 ILE 197 LYS 200 -0.51715 +193 GLU 198 LYS 200 -1.16611 +194 GLU 198 MET 201 -0.38244 +195 ALA 199 MET 201 -0.83302 +196 ALA 199 GLN 202 -0.37960 +197 LYS 200 GLN 202 -1.48650 +198 LYS 200 GLU 203 -0.53920 +199 MET 201 GLU 203 -1.23837 +200 MET 201 LEU 204 -0.60532 +201 GLN 202 LEU 204 -1.67538 +202 GLN 202 ALA 205 -0.86896 +203 GLU 203 ALA 205 -1.44348 +204 GLU 203 GLN 206 -0.38894 +205 LEU 204 GLN 206 -0.88279 +206 LEU 204 VAL 207 -0.32647 +207 ALA 205 VAL 207 -0.60633 +208 SER 208 LYS 210 -1.02554 +209 SER 208 LEU 211 -0.45795 +210 GLN 209 LEU 211 -1.00575 +211 GLN 209 MET 212 -0.41039 +212 LYS 210 MET 212 -1.21425 +213 LYS 210 GLU 213 -0.52907 +214 LEU 211 GLU 213 -1.39441 +215 LEU 211 ILE 214 -0.82193 +216 MET 212 ILE 214 -1.48667 +217 MET 212 ALA 215 -0.59530 +218 GLU 213 ALA 215 -0.91899 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.39962 + 2 VAL 7 ASN 28 -0.53993 + 3 PRO 9 LYS 27 -0.38018 + 4 LEU 10 ALA 26 -0.40411 + 5 LEU 10 GLY 56 -0.31214 + 6 SER 11 ILE 25 -0.67968 + 7 SER 11 GLN 55 -0.88645 + 8 LEU 12 THR 23 -0.47173 + 9 LEU 12 LEU 54 -0.68531 + 10 GLY 13 THR 22 -0.48945 + 11 GLY 13 VAL 53 -0.55992 + 12 ILE 14 MET 21 -0.45273 + 13 GLU 15 VAL 20 -0.83339 + 14 THR 16 GLY 18 -1.03392 + 15 GLY 19 ARG 60 -0.61074 + 16 VAL 20 LYS 59 -0.42264 + 17 PRO 32 ILE 91 -0.34698 + 18 THR 33 ASP 90 -0.48876 + 19 LYS 34 PHE 89 -0.48542 + 20 HIS 35 THR 88 -0.45195 + 21 SER 36 VAL 87 -0.37220 + 22 PHE 39 ARG 219 -0.68087 + 23 SER 40 LEU 220 -0.38306 + 24 GLU 43 ASN 45 -0.79369 + 25 GLU 43 PRO 79 -0.56409 + 26 SER 47 GLY 74 -0.33572 + 27 ALA 48 LEU 72 -0.50956 + 28 VAL 49 THR 223 -0.74554 + 29 SER 50 PHE 70 -0.85332 + 30 ILE 51 GLN 69 -1.01577 + 31 HIS 52 GLY 68 -0.55838 + 32 VAL 53 SER 66 -0.80513 + 33 LEU 54 LYS 65 -0.52416 + 34 GLN 55 ASN 64 -0.30297 + 35 ARG 60 ALA 62 -0.90295 + 36 ALA 61 ASP 63 -0.96334 + 37 ILE 85 ALA 101 -0.35907 + 38 PHE 89 HIS 98 -0.39501 + 39 ASP 90 LEU 97 -0.59538 + 40 ILE 91 ILE 96 -0.46151 + 41 ASP 92 ASP 94 -0.83735 + 42 GLY 95 LYS 115 -0.30595 + 43 ILE 96 ILE 114 -0.36053 + 44 LEU 97 THR 113 -0.60597 + 45 HIS 98 ILE 112 -0.61916 + 46 VAL 99 LYS 111 -0.51897 + 47 SER 100 GLN 110 -0.57296 + 48 ALA 101 LYS 108 -0.30617 + 49 LYS 102 GLY 107 -0.43799 + 50 ASP 103 ASN 105 -0.81251 + 51 LYS 115 SER 117 -0.90980 + 52 LEU 120 GLU 124 -0.46552 + 53 ASN 121 ASP 123 -1.02455 + 54 ASN 121 GLU 124 -0.68582 + 55 GLU 122 GLU 124 -1.74062 + 56 GLU 122 ILE 125 -0.64336 + 57 ASP 123 ILE 125 -1.14273 + 58 ASP 123 GLN 126 -0.56621 + 59 GLU 124 GLN 126 -1.50601 + 60 GLU 124 LYS 127 -0.67505 + 61 ILE 125 LYS 127 -1.46172 + 62 ILE 125 MET 128 -0.36892 + 63 GLN 126 MET 128 -1.17198 + 64 GLN 126 VAL 129 -0.61396 + 65 LYS 127 VAL 129 -1.38551 + 66 LYS 127 ARG 130 -0.47775 + 67 MET 128 ARG 130 -0.78303 + 68 MET 128 ASP 131 -0.45874 + 69 VAL 129 ASP 131 -1.14200 + 70 VAL 129 ALA 132 -0.30781 + 71 ARG 130 ALA 132 -0.58103 + 72 ASP 131 GLU 133 -1.21750 + 73 ASP 131 ALA 134 -0.41437 + 74 ALA 132 ALA 134 -0.85451 + 75 ALA 132 ASN 135 -0.57013 + 76 GLU 133 ASN 135 -1.52496 + 77 ASN 135 GLU 137 -1.24647 + 78 ASN 135 ALA 138 -0.50795 + 79 ALA 136 ALA 138 -1.01672 + 80 ALA 136 ASP 139 -0.48440 + 81 GLU 137 ASP 139 -1.68141 + 82 GLU 137 ARG 140 -0.54352 + 83 ALA 138 ARG 140 -1.09292 + 84 ALA 138 LYS 141 -0.58966 + 85 ASP 139 LYS 141 -1.30040 + 86 ASP 139 PHE 142 -0.43900 + 87 ARG 140 PHE 142 -0.78392 + 88 ARG 140 GLU 143 -0.52197 + 89 LYS 141 GLU 143 -1.50648 + 90 LYS 141 GLU 144 -0.41755 + 91 PHE 142 GLU 144 -0.83910 + 92 PHE 142 LEU 145 -0.36837 + 93 GLU 143 LEU 145 -1.56864 + 94 GLU 143 VAL 146 -0.42251 + 95 GLU 144 VAL 146 -0.75545 + 96 GLU 144 GLN 147 -0.37045 + 97 LEU 145 GLN 147 -1.14563 + 98 LEU 145 THR 148 -0.41235 + 99 VAL 146 THR 148 -0.76869 +100 VAL 146 ARG 149 -0.45233 +101 GLN 147 ARG 149 -1.15951 +102 GLN 147 ASN 150 -0.39432 +103 THR 148 ASN 150 -0.83112 +104 THR 148 GLN 151 -0.30131 +105 ARG 149 GLN 151 -1.39668 +106 ARG 149 GLY 152 -0.46641 +107 ASN 150 GLY 152 -1.05172 +108 ASN 150 ASP 153 -0.35497 +109 GLN 151 ASP 153 -1.08085 +110 GLN 151 HIS 154 -0.56141 +111 GLY 152 HIS 154 -1.68323 +112 GLY 152 LEU 155 -0.80810 +113 ASP 153 LEU 155 -1.42080 +114 ASP 153 LEU 156 -0.65690 +115 HIS 154 LEU 156 -1.19264 +116 HIS 154 HIS 157 -0.62158 +117 LEU 155 HIS 157 -1.08909 +118 LEU 155 SER 158 -0.51465 +119 LEU 156 SER 158 -0.93531 +120 LEU 156 THR 159 -0.50679 +121 HIS 157 THR 159 -0.95128 +122 SER 158 ARG 160 -0.54553 +123 SER 158 LYS 161 -0.37519 +124 THR 159 LYS 161 -1.26420 +125 THR 159 GLN 162 -0.35541 +126 ARG 160 GLN 162 -0.57951 +127 LYS 161 VAL 163 -1.36897 +128 LYS 161 GLU 164 -0.49617 +129 GLN 162 GLU 164 -0.94627 +130 GLN 162 GLU 165 -0.38751 +131 VAL 163 GLU 165 -1.22177 +132 VAL 163 ALA 166 -0.42723 +133 GLU 164 ALA 166 -1.17307 +134 ALA 166 ASP 168 -0.89156 +135 ALA 166 LYS 169 -0.43638 +136 GLY 167 LYS 169 -0.66938 +137 PRO 171 ASP 173 -1.31576 +138 PRO 171 ASP 174 -0.67511 +139 ALA 172 ASP 174 -1.37230 +140 ALA 172 LYS 175 -0.49353 +141 ASP 173 LYS 175 -0.87742 +142 ASP 174 THR 176 -0.83676 +143 ASP 174 ALA 177 -0.33137 +144 LYS 175 ALA 177 -0.90277 +145 LYS 175 ILE 178 -0.41085 +146 THR 176 ILE 178 -0.94937 +147 THR 176 GLU 179 -0.38007 +148 ALA 177 GLU 179 -1.01853 +149 ALA 177 SER 180 -0.52830 +150 ILE 178 SER 180 -1.39615 +151 ILE 178 ALA 181 -0.62566 +152 GLU 179 ALA 181 -1.14701 +153 GLU 179 LEU 182 -0.45507 +154 SER 180 LEU 182 -1.02408 +155 SER 180 THR 183 -0.42128 +156 ALA 181 THR 183 -1.07638 +157 ALA 181 ALA 184 -0.49433 +158 LEU 182 ALA 184 -1.19840 +159 LEU 182 LEU 185 -0.50667 +160 THR 183 LEU 185 -1.14649 +161 THR 183 GLU 186 -0.45663 +162 ALA 184 GLU 186 -1.20224 +163 ALA 184 THR 187 -0.64825 +164 LEU 185 THR 187 -1.47716 +165 LEU 185 ALA 188 -0.63174 +166 GLU 186 ALA 188 -1.16809 +167 GLU 186 LEU 189 -0.36630 +168 THR 187 LEU 189 -1.01294 +169 ALA 188 LYS 190 -0.65728 +170 ASP 193 ALA 195 -1.02031 +171 ASP 193 ALA 196 -0.39618 +172 LYS 194 ALA 196 -1.14663 +173 LYS 194 ILE 197 -0.59647 +174 ALA 195 ILE 197 -1.32885 +175 ALA 195 GLU 198 -0.83001 +176 ALA 196 GLU 198 -1.43453 +177 ALA 196 ALA 199 -0.55889 +178 ILE 197 ALA 199 -1.00609 +179 ILE 197 LYS 200 -0.51715 +180 GLU 198 LYS 200 -1.16611 +181 GLU 198 MET 201 -0.38244 +182 ALA 199 MET 201 -0.83302 +183 ALA 199 GLN 202 -0.37960 +184 LYS 200 GLN 202 -1.48650 +185 LYS 200 GLU 203 -0.53920 +186 MET 201 GLU 203 -1.23837 +187 MET 201 LEU 204 -0.60532 +188 GLN 202 LEU 204 -1.67538 +189 GLN 202 ALA 205 -0.86896 +190 GLU 203 ALA 205 -1.44348 +191 GLU 203 GLN 206 -0.38894 +192 LEU 204 GLN 206 -0.88279 +193 LEU 204 VAL 207 -0.32647 +194 ALA 205 VAL 207 -0.60633 +195 SER 208 LYS 210 -1.02554 +196 SER 208 LEU 211 -0.45795 +197 GLN 209 LEU 211 -1.00575 +198 GLN 209 MET 212 -0.41039 +199 LYS 210 MET 212 -1.21425 +200 LYS 210 GLU 213 -0.52907 +201 LEU 211 GLU 213 -1.39441 +202 LEU 211 ILE 214 -0.82193 +203 MET 212 ILE 214 -1.48667 +204 MET 212 ALA 215 -0.59530 +205 GLU 213 ALA 215 -0.91899 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.381174700533207 1 + roznica 0.381045530728927 1 + roznica 0.380907516177765 1 + roznica 0.380760895277698 1 + roznica 0.380605919023087 1 + roznica 0.380442849444666 1 + roznica 0.380271958077603 1 + roznica 0.380093524450978 1 + roznica 0.379907834614536 1 + roznica 0.379715179755967 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 ARG 80 + 89 GLU 43 ASN 45 + 90 GLU 43 PRO 79 + 91 ASP 44 GLN 46 + 92 ASP 44 PRO 77 + 93 ASP 44 ALA 78 + 94 ASP 44 PRO 79 + 95 ASN 45 SER 47 + 96 ASN 45 PRO 77 + 97 GLN 46 ALA 48 + 98 SER 47 ASP 73 + 99 SER 47 GLY 74 +100 ALA 48 ASN 71 +101 ALA 48 LEU 72 +102 ALA 48 ASP 73 +103 ALA 48 THR 223 +104 VAL 49 PHE 70 +105 VAL 49 ASN 71 +106 VAL 49 LEU 222 +107 VAL 49 THR 223 +108 SER 50 GLN 69 +109 SER 50 PHE 70 +110 SER 50 ASN 71 +111 ILE 51 GLY 68 +112 ILE 51 GLN 69 +113 ILE 51 PHE 70 +114 HIS 52 SER 66 +115 HIS 52 LEU 67 +116 HIS 52 GLY 68 +117 HIS 52 GLN 69 +118 VAL 53 LYS 65 +119 VAL 53 SER 66 +120 VAL 53 LEU 67 +121 LEU 54 ASN 64 +122 LEU 54 LYS 65 +123 LEU 54 SER 66 +124 GLN 55 ASN 64 +125 GLY 56 ARG 58 +126 GLU 57 LYS 59 +127 ARG 58 ARG 60 +128 LYS 59 ALA 61 +129 ARG 60 ALA 62 +130 ARG 60 ASP 63 +131 ALA 61 ASP 63 +132 ALA 62 ASN 64 +133 LYS 65 LEU 67 +134 SER 66 GLY 68 +135 ILE 75 PRO 77 +136 ALA 78 ARG 80 +137 PRO 79 GLY 81 +138 ARG 80 MET 82 +139 GLY 81 PRO 83 +140 ILE 85 ALA 101 +141 ILE 85 LYS 102 +142 GLU 86 SER 100 +143 GLU 86 ALA 101 +144 VAL 87 VAL 99 +145 VAL 87 SER 100 +146 THR 88 HIS 98 +147 THR 88 VAL 99 +148 PHE 89 LEU 97 +149 PHE 89 HIS 98 +150 ASP 90 ILE 96 +151 ASP 90 LEU 97 +152 ILE 91 ALA 93 +153 ILE 91 ASP 94 +154 ILE 91 GLY 95 +155 ILE 91 ILE 96 +156 ILE 91 LEU 97 +157 ASP 92 ASP 94 +158 ASP 92 GLY 95 +159 ALA 93 GLY 95 +160 GLY 95 LYS 115 +161 ILE 96 THR 113 +162 ILE 96 ILE 114 +163 ILE 96 LYS 115 +164 LEU 97 ILE 112 +165 LEU 97 THR 113 +166 HIS 98 LYS 111 +167 HIS 98 ILE 112 +168 HIS 98 THR 113 +169 VAL 99 GLN 110 +170 VAL 99 LYS 111 +171 SER 100 GLU 109 +172 SER 100 GLN 110 +173 ALA 101 LYS 108 +174 ALA 101 GLU 109 +175 LYS 102 LYS 104 +176 LYS 102 SER 106 +177 LYS 102 GLY 107 +178 LYS 102 LYS 108 +179 ASP 103 ASN 105 +180 ASP 103 SER 106 +181 LYS 104 SER 106 +182 ASN 105 GLY 107 +183 ILE 114 ALA 116 +184 LYS 115 SER 117 +185 ALA 116 SER 118 +186 LEU 120 GLU 122 +187 LEU 120 ASP 123 +188 LEU 120 GLU 124 +189 ASN 121 ASP 123 +190 ASN 121 GLU 124 +191 ASN 121 ILE 125 +192 GLU 122 GLU 124 +193 GLU 122 ILE 125 +194 GLU 122 GLN 126 +195 ASP 123 ILE 125 +196 ASP 123 GLN 126 +197 ASP 123 LYS 127 +198 GLU 124 GLN 126 +199 GLU 124 LYS 127 +200 ILE 125 LYS 127 +201 ILE 125 MET 128 +202 GLN 126 MET 128 +203 GLN 126 VAL 129 +204 GLN 126 ARG 130 +205 LYS 127 VAL 129 +206 LYS 127 ARG 130 +207 LYS 127 ASP 131 +208 MET 128 ARG 130 +209 MET 128 ASP 131 +210 MET 128 ALA 132 +211 VAL 129 ASP 131 +212 VAL 129 ALA 132 +213 ARG 130 ALA 132 +214 ARG 130 GLU 133 +215 ASP 131 GLU 133 +216 ASP 131 ALA 134 +217 ASP 131 ASN 135 +218 ALA 132 ALA 134 +219 ALA 132 ASN 135 +220 GLU 133 ASN 135 +221 ALA 134 ALA 136 +222 ASN 135 GLU 137 +223 ASN 135 ALA 138 +224 ALA 136 ALA 138 +225 ALA 136 ASP 139 +226 GLU 137 ASP 139 +227 GLU 137 ARG 140 +228 GLU 137 LYS 141 +229 ALA 138 ARG 140 +230 ALA 138 LYS 141 +231 ALA 138 PHE 142 +232 ASP 139 LYS 141 +233 ASP 139 PHE 142 +234 ASP 139 GLU 143 +235 ARG 140 PHE 142 +236 ARG 140 GLU 143 +237 ARG 140 GLU 144 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 ALA 181 LEU 185 +327 LEU 182 ALA 184 +328 LEU 182 LEU 185 +329 THR 183 LEU 185 +330 THR 183 GLU 186 +331 THR 183 THR 187 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ALA 196 LYS 200 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 ILE 197 MET 201 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLN 202 GLN 206 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.670485126687 + VDW energy between peptide-group centers: -390.012193891566 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.39725 + 2 VAL 7 ASN 28 -0.53624 + 3 VAL 7 THR 29 -0.52955 + 4 PRO 9 LYS 27 -0.38156 + 5 LEU 10 ALA 26 -0.40649 + 6 LEU 10 GLN 55 -0.50060 + 7 LEU 10 GLY 56 -0.31114 + 8 SER 11 ILE 25 -0.67427 + 9 SER 11 GLN 55 -0.89381 + 10 LEU 12 THR 23 -0.47278 + 11 LEU 12 LEU 24 -0.37267 + 12 LEU 12 LEU 54 -0.68971 + 13 GLY 13 MET 21 -0.38086 + 14 GLY 13 THR 22 -0.48427 + 15 GLY 13 VAL 53 -0.56082 + 16 ILE 14 MET 21 -0.44841 + 17 GLU 15 GLY 19 -0.39991 + 18 GLU 15 VAL 20 -0.82894 + 19 THR 16 GLY 18 -1.02754 + 20 GLY 19 ARG 60 -0.61165 + 21 VAL 20 LYS 59 -0.42168 + 22 VAL 20 ARG 60 -0.54754 + 23 PRO 32 ILE 91 -0.34863 + 24 THR 33 ASP 90 -0.49168 + 25 LYS 34 THR 88 -0.30044 + 26 LYS 34 PHE 89 -0.48669 + 27 HIS 35 THR 88 -0.45188 + 28 SER 36 VAL 87 -0.37106 + 29 PHE 39 ARG 219 -0.67788 + 30 SER 40 LEU 220 -0.38236 + 31 THR 41 LEU 220 -0.35457 + 32 GLU 43 ASN 45 -0.80125 + 33 GLU 43 PRO 79 -0.55492 + 34 SER 47 ASP 73 -0.33678 + 35 SER 47 GLY 74 -0.33710 + 36 ALA 48 LEU 72 -0.50588 + 37 VAL 49 THR 223 -0.74977 + 38 SER 50 PHE 70 -0.85491 + 39 ILE 51 GLN 69 -1.00975 + 40 HIS 52 GLY 68 -0.55610 + 41 VAL 53 SER 66 -0.79831 + 42 LEU 54 ASN 64 -0.32492 + 43 LEU 54 LYS 65 -0.52270 + 44 GLN 55 ASN 64 -0.30355 + 45 ARG 60 ALA 62 -0.90346 + 46 ALA 61 ASP 63 -0.97822 + 47 ILE 85 ALA 101 -0.36169 + 48 GLU 86 ALA 101 -0.31899 + 49 PHE 89 HIS 98 -0.39465 + 50 ASP 90 LEU 97 -0.59432 + 51 ILE 91 GLY 95 -0.44346 + 52 ILE 91 ILE 96 -0.46210 + 53 ASP 92 ASP 94 -0.83815 + 54 GLY 95 LYS 115 -0.31112 + 55 ILE 96 ILE 114 -0.36090 + 56 LEU 97 THR 113 -0.60569 + 57 HIS 98 ILE 112 -0.62243 + 58 VAL 99 LYS 111 -0.52090 + 59 SER 100 GLU 109 -0.34313 + 60 SER 100 GLN 110 -0.56777 + 61 ALA 101 LYS 108 -0.30252 + 62 LYS 102 GLY 107 -0.43273 + 63 ASP 103 ASN 105 -0.80434 + 64 LYS 115 SER 117 -0.90400 + 65 LEU 120 GLU 124 -0.46659 + 66 ASN 121 ASP 123 -1.02685 + 67 ASN 121 GLU 124 -0.67128 + 68 GLU 122 GLU 124 -1.68318 + 69 GLU 122 ILE 125 -0.63969 + 70 ASP 123 ILE 125 -1.15729 + 71 ASP 123 GLN 126 -0.56909 + 72 GLU 124 GLN 126 -1.51281 + 73 GLU 124 LYS 127 -0.67198 + 74 ILE 125 LYS 127 -1.43373 + 75 ILE 125 MET 128 -0.36662 + 76 GLN 126 MET 128 -1.16618 + 77 GLN 126 VAL 129 -0.61195 + 78 LYS 127 VAL 129 -1.39930 + 79 LYS 127 ARG 130 -0.48247 + 80 MET 128 ARG 130 -0.79136 + 81 MET 128 ASP 131 -0.45862 + 82 VAL 129 ASP 131 -1.12866 + 83 VAL 129 ALA 132 -0.30639 + 84 ARG 130 ALA 132 -0.58219 + 85 ASP 131 GLU 133 -1.23928 + 86 ASP 131 ALA 134 -0.41925 + 87 ALA 132 ALA 134 -0.86148 + 88 ALA 132 ASN 135 -0.56437 + 89 GLU 133 ASN 135 -1.49524 + 90 ASN 135 GLU 137 -1.25606 + 91 ASN 135 ALA 138 -0.51404 + 92 ALA 136 ALA 138 -1.02608 + 93 ALA 136 ASP 139 -0.48286 + 94 GLU 137 ASP 139 -1.63765 + 95 GLU 137 ARG 140 -0.53715 + 96 ALA 138 ARG 140 -1.09776 + 97 ALA 138 LYS 141 -0.59184 + 98 ASP 139 LYS 141 -1.31237 + 99 ASP 139 PHE 142 -0.44388 +100 ARG 140 PHE 142 -0.79011 +101 ARG 140 GLU 143 -0.52536 +102 LYS 141 GLU 143 -1.52300 +103 LYS 141 GLU 144 -0.41766 +104 PHE 142 GLU 144 -0.83661 +105 PHE 142 LEU 145 -0.36520 +106 GLU 143 LEU 145 -1.55386 +107 GLU 143 VAL 146 -0.41950 +108 GLU 144 VAL 146 -0.75385 +109 GLU 144 GLN 147 -0.36959 +110 LEU 145 GLN 147 -1.14414 +111 LEU 145 THR 148 -0.41382 +112 VAL 146 THR 148 -0.76679 +113 VAL 146 ARG 149 -0.45238 +114 GLN 147 ARG 149 -1.16024 +115 GLN 147 ASN 150 -0.39395 +116 THR 148 ASN 150 -0.82711 +117 THR 148 GLN 151 -0.30118 +118 ARG 149 GLN 151 -1.39519 +119 ARG 149 GLY 152 -0.46424 +120 ASN 150 GLY 152 -1.04967 +121 ASN 150 ASP 153 -0.35679 +122 GLN 151 ASP 153 -1.08616 +123 GLN 151 HIS 154 -0.56463 +124 GLY 152 HIS 154 -1.70005 +125 GLY 152 LEU 155 -0.80920 +126 ASP 153 LEU 155 -1.41467 +127 ASP 153 LEU 156 -0.65775 +128 HIS 154 LEU 156 -1.19700 +129 HIS 154 HIS 157 -0.62264 +130 LEU 155 HIS 157 -1.09336 +131 LEU 155 SER 158 -0.51352 +132 LEU 156 SER 158 -0.92912 +133 LEU 156 THR 159 -0.50084 +134 HIS 157 THR 159 -0.94331 +135 SER 158 ARG 160 -0.54916 +136 SER 158 LYS 161 -0.37885 +137 THR 159 LYS 161 -1.27570 +138 THR 159 GLN 162 -0.35704 +139 ARG 160 GLN 162 -0.57918 +140 LYS 161 VAL 163 -1.33950 +141 LYS 161 GLU 164 -0.49585 +142 GLN 162 GLU 164 -0.96033 +143 GLN 162 GLU 165 -0.39229 +144 VAL 163 GLU 165 -1.23490 +145 VAL 163 ALA 166 -0.43036 +146 GLU 164 ALA 166 -1.17176 +147 ALA 166 ASP 168 -0.88663 +148 ALA 166 LYS 169 -0.43553 +149 GLY 167 LYS 169 -0.67270 +150 PRO 171 ASP 173 -1.31086 +151 PRO 171 ASP 174 -0.67749 +152 ALA 172 ASP 174 -1.37664 +153 ALA 172 LYS 175 -0.49588 +154 ASP 173 LYS 175 -0.87489 +155 ASP 174 THR 176 -0.83412 +156 ASP 174 ALA 177 -0.33127 +157 LYS 175 ALA 177 -0.90089 +158 LYS 175 ILE 178 -0.41096 +159 THR 176 ILE 178 -0.95433 +160 THR 176 GLU 179 -0.37906 +161 ALA 177 GLU 179 -1.01369 +162 ALA 177 SER 180 -0.52217 +163 ILE 178 SER 180 -1.39089 +164 ILE 178 ALA 181 -0.62133 +165 GLU 179 ALA 181 -1.14964 +166 GLU 179 LEU 182 -0.45556 +167 SER 180 LEU 182 -1.02602 +168 SER 180 THR 183 -0.42170 +169 ALA 181 THR 183 -1.07823 +170 ALA 181 ALA 184 -0.49561 +171 LEU 182 ALA 184 -1.19405 +172 LEU 182 LEU 185 -0.50984 +173 THR 183 LEU 185 -1.15978 +174 THR 183 GLU 186 -0.45915 +175 ALA 184 GLU 186 -1.19673 +176 ALA 184 THR 187 -0.65375 +177 LEU 185 THR 187 -1.48219 +178 LEU 185 ALA 188 -0.63407 +179 GLU 186 ALA 188 -1.17092 +180 GLU 186 LEU 189 -0.36817 +181 THR 187 LEU 189 -1.01365 +182 ALA 188 LYS 190 -0.65551 +183 ASP 193 ALA 195 -1.01136 +184 ASP 193 ALA 196 -0.39498 +185 LYS 194 ALA 196 -1.15805 +186 LYS 194 ILE 197 -0.59910 +187 ALA 195 ILE 197 -1.32372 +188 ALA 195 GLU 198 -0.82862 +189 ALA 196 GLU 198 -1.44290 +190 ALA 196 ALA 199 -0.56050 +191 ILE 197 ALA 199 -1.00126 +192 ILE 197 LYS 200 -0.52018 +193 GLU 198 LYS 200 -1.18275 +194 GLU 198 MET 201 -0.38438 +195 ALA 199 MET 201 -0.83182 +196 ALA 199 GLN 202 -0.38084 +197 LYS 200 GLN 202 -1.47718 +198 LYS 200 GLU 203 -0.53612 +199 MET 201 GLU 203 -1.23856 +200 MET 201 LEU 204 -0.60411 +201 GLN 202 LEU 204 -1.67089 +202 GLN 202 ALA 205 -0.86756 +203 GLU 203 ALA 205 -1.45322 +204 GLU 203 GLN 206 -0.38787 +205 LEU 204 GLN 206 -0.88321 +206 LEU 204 VAL 207 -0.32549 +207 ALA 205 VAL 207 -0.60158 +208 SER 208 LYS 210 -1.03453 +209 SER 208 LEU 211 -0.46139 +210 GLN 209 LEU 211 -1.00699 +211 GLN 209 MET 212 -0.41146 +212 LYS 210 MET 212 -1.20136 +213 LYS 210 GLU 213 -0.52615 +214 LEU 211 GLU 213 -1.39144 +215 LEU 211 ILE 214 -0.82520 +216 MET 212 ILE 214 -1.49096 +217 MET 212 ALA 215 -0.59739 +218 GLU 213 ALA 215 -0.91961 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.39725 + 2 VAL 7 ASN 28 -0.53624 + 3 PRO 9 LYS 27 -0.38156 + 4 LEU 10 ALA 26 -0.40649 + 5 LEU 10 GLY 56 -0.31114 + 6 SER 11 ILE 25 -0.67427 + 7 SER 11 GLN 55 -0.89381 + 8 LEU 12 THR 23 -0.47278 + 9 LEU 12 LEU 54 -0.68971 + 10 GLY 13 THR 22 -0.48427 + 11 GLY 13 VAL 53 -0.56082 + 12 ILE 14 MET 21 -0.44841 + 13 GLU 15 VAL 20 -0.82894 + 14 THR 16 GLY 18 -1.02754 + 15 GLY 19 ARG 60 -0.61165 + 16 VAL 20 LYS 59 -0.42168 + 17 PRO 32 ILE 91 -0.34863 + 18 THR 33 ASP 90 -0.49168 + 19 LYS 34 PHE 89 -0.48669 + 20 HIS 35 THR 88 -0.45188 + 21 SER 36 VAL 87 -0.37106 + 22 PHE 39 ARG 219 -0.67788 + 23 SER 40 LEU 220 -0.38236 + 24 GLU 43 ASN 45 -0.80125 + 25 GLU 43 PRO 79 -0.55492 + 26 SER 47 GLY 74 -0.33710 + 27 ALA 48 LEU 72 -0.50588 + 28 VAL 49 THR 223 -0.74977 + 29 SER 50 PHE 70 -0.85491 + 30 ILE 51 GLN 69 -1.00975 + 31 HIS 52 GLY 68 -0.55610 + 32 VAL 53 SER 66 -0.79831 + 33 LEU 54 LYS 65 -0.52270 + 34 GLN 55 ASN 64 -0.30355 + 35 ARG 60 ALA 62 -0.90346 + 36 ALA 61 ASP 63 -0.97822 + 37 ILE 85 ALA 101 -0.36169 + 38 PHE 89 HIS 98 -0.39465 + 39 ASP 90 LEU 97 -0.59432 + 40 ILE 91 ILE 96 -0.46210 + 41 ASP 92 ASP 94 -0.83815 + 42 GLY 95 LYS 115 -0.31112 + 43 ILE 96 ILE 114 -0.36090 + 44 LEU 97 THR 113 -0.60569 + 45 HIS 98 ILE 112 -0.62243 + 46 VAL 99 LYS 111 -0.52090 + 47 SER 100 GLN 110 -0.56777 + 48 ALA 101 LYS 108 -0.30252 + 49 LYS 102 GLY 107 -0.43273 + 50 ASP 103 ASN 105 -0.80434 + 51 LYS 115 SER 117 -0.90400 + 52 LEU 120 GLU 124 -0.46659 + 53 ASN 121 ASP 123 -1.02685 + 54 ASN 121 GLU 124 -0.67128 + 55 GLU 122 GLU 124 -1.68318 + 56 GLU 122 ILE 125 -0.63969 + 57 ASP 123 ILE 125 -1.15729 + 58 ASP 123 GLN 126 -0.56909 + 59 GLU 124 GLN 126 -1.51281 + 60 GLU 124 LYS 127 -0.67198 + 61 ILE 125 LYS 127 -1.43373 + 62 ILE 125 MET 128 -0.36662 + 63 GLN 126 MET 128 -1.16618 + 64 GLN 126 VAL 129 -0.61195 + 65 LYS 127 VAL 129 -1.39930 + 66 LYS 127 ARG 130 -0.48247 + 67 MET 128 ARG 130 -0.79136 + 68 MET 128 ASP 131 -0.45862 + 69 VAL 129 ASP 131 -1.12866 + 70 VAL 129 ALA 132 -0.30639 + 71 ARG 130 ALA 132 -0.58219 + 72 ASP 131 GLU 133 -1.23928 + 73 ASP 131 ALA 134 -0.41925 + 74 ALA 132 ALA 134 -0.86148 + 75 ALA 132 ASN 135 -0.56437 + 76 GLU 133 ASN 135 -1.49524 + 77 ASN 135 GLU 137 -1.25606 + 78 ASN 135 ALA 138 -0.51404 + 79 ALA 136 ALA 138 -1.02608 + 80 ALA 136 ASP 139 -0.48286 + 81 GLU 137 ASP 139 -1.63765 + 82 GLU 137 ARG 140 -0.53715 + 83 ALA 138 ARG 140 -1.09776 + 84 ALA 138 LYS 141 -0.59184 + 85 ASP 139 LYS 141 -1.31237 + 86 ASP 139 PHE 142 -0.44388 + 87 ARG 140 PHE 142 -0.79011 + 88 ARG 140 GLU 143 -0.52536 + 89 LYS 141 GLU 143 -1.52300 + 90 LYS 141 GLU 144 -0.41766 + 91 PHE 142 GLU 144 -0.83661 + 92 PHE 142 LEU 145 -0.36520 + 93 GLU 143 LEU 145 -1.55386 + 94 GLU 143 VAL 146 -0.41950 + 95 GLU 144 VAL 146 -0.75385 + 96 GLU 144 GLN 147 -0.36959 + 97 LEU 145 GLN 147 -1.14414 + 98 LEU 145 THR 148 -0.41382 + 99 VAL 146 THR 148 -0.76679 +100 VAL 146 ARG 149 -0.45238 +101 GLN 147 ARG 149 -1.16024 +102 GLN 147 ASN 150 -0.39395 +103 THR 148 ASN 150 -0.82711 +104 THR 148 GLN 151 -0.30118 +105 ARG 149 GLN 151 -1.39519 +106 ARG 149 GLY 152 -0.46424 +107 ASN 150 GLY 152 -1.04967 +108 ASN 150 ASP 153 -0.35679 +109 GLN 151 ASP 153 -1.08616 +110 GLN 151 HIS 154 -0.56463 +111 GLY 152 HIS 154 -1.70005 +112 GLY 152 LEU 155 -0.80920 +113 ASP 153 LEU 155 -1.41467 +114 ASP 153 LEU 156 -0.65775 +115 HIS 154 LEU 156 -1.19700 +116 HIS 154 HIS 157 -0.62264 +117 LEU 155 HIS 157 -1.09336 +118 LEU 155 SER 158 -0.51352 +119 LEU 156 SER 158 -0.92912 +120 LEU 156 THR 159 -0.50084 +121 HIS 157 THR 159 -0.94331 +122 SER 158 ARG 160 -0.54916 +123 SER 158 LYS 161 -0.37885 +124 THR 159 LYS 161 -1.27570 +125 THR 159 GLN 162 -0.35704 +126 ARG 160 GLN 162 -0.57918 +127 LYS 161 VAL 163 -1.33950 +128 LYS 161 GLU 164 -0.49585 +129 GLN 162 GLU 164 -0.96033 +130 GLN 162 GLU 165 -0.39229 +131 VAL 163 GLU 165 -1.23490 +132 VAL 163 ALA 166 -0.43036 +133 GLU 164 ALA 166 -1.17176 +134 ALA 166 ASP 168 -0.88663 +135 ALA 166 LYS 169 -0.43553 +136 GLY 167 LYS 169 -0.67270 +137 PRO 171 ASP 173 -1.31086 +138 PRO 171 ASP 174 -0.67749 +139 ALA 172 ASP 174 -1.37664 +140 ALA 172 LYS 175 -0.49588 +141 ASP 173 LYS 175 -0.87489 +142 ASP 174 THR 176 -0.83412 +143 ASP 174 ALA 177 -0.33127 +144 LYS 175 ALA 177 -0.90089 +145 LYS 175 ILE 178 -0.41096 +146 THR 176 ILE 178 -0.95433 +147 THR 176 GLU 179 -0.37906 +148 ALA 177 GLU 179 -1.01369 +149 ALA 177 SER 180 -0.52217 +150 ILE 178 SER 180 -1.39089 +151 ILE 178 ALA 181 -0.62133 +152 GLU 179 ALA 181 -1.14964 +153 GLU 179 LEU 182 -0.45556 +154 SER 180 LEU 182 -1.02602 +155 SER 180 THR 183 -0.42170 +156 ALA 181 THR 183 -1.07823 +157 ALA 181 ALA 184 -0.49561 +158 LEU 182 ALA 184 -1.19405 +159 LEU 182 LEU 185 -0.50984 +160 THR 183 LEU 185 -1.15978 +161 THR 183 GLU 186 -0.45915 +162 ALA 184 GLU 186 -1.19673 +163 ALA 184 THR 187 -0.65375 +164 LEU 185 THR 187 -1.48219 +165 LEU 185 ALA 188 -0.63407 +166 GLU 186 ALA 188 -1.17092 +167 GLU 186 LEU 189 -0.36817 +168 THR 187 LEU 189 -1.01365 +169 ALA 188 LYS 190 -0.65551 +170 ASP 193 ALA 195 -1.01136 +171 ASP 193 ALA 196 -0.39498 +172 LYS 194 ALA 196 -1.15805 +173 LYS 194 ILE 197 -0.59910 +174 ALA 195 ILE 197 -1.32372 +175 ALA 195 GLU 198 -0.82862 +176 ALA 196 GLU 198 -1.44290 +177 ALA 196 ALA 199 -0.56050 +178 ILE 197 ALA 199 -1.00126 +179 ILE 197 LYS 200 -0.52018 +180 GLU 198 LYS 200 -1.18275 +181 GLU 198 MET 201 -0.38438 +182 ALA 199 MET 201 -0.83182 +183 ALA 199 GLN 202 -0.38084 +184 LYS 200 GLN 202 -1.47718 +185 LYS 200 GLU 203 -0.53612 +186 MET 201 GLU 203 -1.23856 +187 MET 201 LEU 204 -0.60411 +188 GLN 202 LEU 204 -1.67089 +189 GLN 202 ALA 205 -0.86756 +190 GLU 203 ALA 205 -1.45322 +191 GLU 203 GLN 206 -0.38787 +192 LEU 204 GLN 206 -0.88321 +193 LEU 204 VAL 207 -0.32549 +194 ALA 205 VAL 207 -0.60158 +195 SER 208 LYS 210 -1.03453 +196 SER 208 LEU 211 -0.46139 +197 GLN 209 LEU 211 -1.00699 +198 GLN 209 MET 212 -0.41146 +199 LYS 210 MET 212 -1.20136 +200 LYS 210 GLU 213 -0.52615 +201 LEU 211 GLU 213 -1.39144 +202 LEU 211 ILE 214 -0.82520 +203 MET 212 ILE 214 -1.49096 +204 MET 212 ALA 215 -0.59739 +205 GLU 213 ALA 215 -0.91961 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.379515782053876 1 + roznica 0.379310012191660 1 + roznica 0.379098169381504 1 + roznica 0.378880553304588 1 + roznica 0.378657463192870 1 + roznica 0.378429197015385 1 + roznica 0.378196050753959 1 + roznica 0.377958317782856 1 + roznica 0.377716288324010 1 + roznica 0.377470248988474 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 ARG 80 + 89 GLU 43 ASN 45 + 90 GLU 43 PRO 79 + 91 ASP 44 GLN 46 + 92 ASP 44 PRO 77 + 93 ASP 44 ALA 78 + 94 ASP 44 PRO 79 + 95 ASN 45 SER 47 + 96 ASN 45 PRO 77 + 97 GLN 46 ALA 48 + 98 SER 47 ASP 73 + 99 SER 47 GLY 74 +100 ALA 48 ASN 71 +101 ALA 48 LEU 72 +102 ALA 48 ASP 73 +103 ALA 48 THR 223 +104 VAL 49 PHE 70 +105 VAL 49 ASN 71 +106 VAL 49 LEU 222 +107 VAL 49 THR 223 +108 SER 50 GLN 69 +109 SER 50 PHE 70 +110 SER 50 ASN 71 +111 ILE 51 GLY 68 +112 ILE 51 GLN 69 +113 ILE 51 PHE 70 +114 HIS 52 SER 66 +115 HIS 52 LEU 67 +116 HIS 52 GLY 68 +117 HIS 52 GLN 69 +118 VAL 53 LYS 65 +119 VAL 53 SER 66 +120 VAL 53 LEU 67 +121 LEU 54 ASN 64 +122 LEU 54 LYS 65 +123 LEU 54 SER 66 +124 GLN 55 ASN 64 +125 GLY 56 ARG 58 +126 GLU 57 LYS 59 +127 ARG 58 ARG 60 +128 LYS 59 ALA 61 +129 ARG 60 ALA 62 +130 ARG 60 ASP 63 +131 ALA 61 ASP 63 +132 ALA 62 ASN 64 +133 LYS 65 LEU 67 +134 SER 66 GLY 68 +135 ILE 75 PRO 77 +136 ALA 78 ARG 80 +137 PRO 79 GLY 81 +138 ARG 80 MET 82 +139 GLY 81 PRO 83 +140 ILE 85 ALA 101 +141 ILE 85 LYS 102 +142 GLU 86 SER 100 +143 GLU 86 ALA 101 +144 VAL 87 VAL 99 +145 VAL 87 SER 100 +146 THR 88 HIS 98 +147 THR 88 VAL 99 +148 PHE 89 LEU 97 +149 PHE 89 HIS 98 +150 ASP 90 ILE 96 +151 ASP 90 LEU 97 +152 ILE 91 ALA 93 +153 ILE 91 ASP 94 +154 ILE 91 GLY 95 +155 ILE 91 ILE 96 +156 ILE 91 LEU 97 +157 ASP 92 ASP 94 +158 ASP 92 GLY 95 +159 ALA 93 GLY 95 +160 GLY 95 LYS 115 +161 ILE 96 THR 113 +162 ILE 96 ILE 114 +163 ILE 96 LYS 115 +164 LEU 97 ILE 112 +165 LEU 97 THR 113 +166 HIS 98 LYS 111 +167 HIS 98 ILE 112 +168 HIS 98 THR 113 +169 VAL 99 GLN 110 +170 VAL 99 LYS 111 +171 SER 100 GLU 109 +172 SER 100 GLN 110 +173 ALA 101 LYS 108 +174 ALA 101 GLU 109 +175 LYS 102 LYS 104 +176 LYS 102 SER 106 +177 LYS 102 GLY 107 +178 LYS 102 LYS 108 +179 ASP 103 ASN 105 +180 ASP 103 SER 106 +181 LYS 104 SER 106 +182 ASN 105 GLY 107 +183 ILE 114 ALA 116 +184 LYS 115 SER 117 +185 ALA 116 SER 118 +186 LEU 120 GLU 122 +187 LEU 120 ASP 123 +188 LEU 120 GLU 124 +189 ASN 121 ASP 123 +190 ASN 121 GLU 124 +191 ASN 121 ILE 125 +192 GLU 122 GLU 124 +193 GLU 122 ILE 125 +194 GLU 122 GLN 126 +195 ASP 123 ILE 125 +196 ASP 123 GLN 126 +197 ASP 123 LYS 127 +198 GLU 124 GLN 126 +199 GLU 124 LYS 127 +200 ILE 125 LYS 127 +201 ILE 125 MET 128 +202 GLN 126 MET 128 +203 GLN 126 VAL 129 +204 GLN 126 ARG 130 +205 LYS 127 VAL 129 +206 LYS 127 ARG 130 +207 LYS 127 ASP 131 +208 MET 128 ARG 130 +209 MET 128 ASP 131 +210 MET 128 ALA 132 +211 VAL 129 ASP 131 +212 VAL 129 ALA 132 +213 ARG 130 ALA 132 +214 ARG 130 GLU 133 +215 ASP 131 GLU 133 +216 ASP 131 ALA 134 +217 ASP 131 ASN 135 +218 ALA 132 ALA 134 +219 ALA 132 ASN 135 +220 GLU 133 ASN 135 +221 ALA 134 ALA 136 +222 ASN 135 GLU 137 +223 ASN 135 ALA 138 +224 ALA 136 ALA 138 +225 ALA 136 ASP 139 +226 GLU 137 ASP 139 +227 GLU 137 ARG 140 +228 GLU 137 LYS 141 +229 ALA 138 ARG 140 +230 ALA 138 LYS 141 +231 ALA 138 PHE 142 +232 ASP 139 LYS 141 +233 ASP 139 PHE 142 +234 ASP 139 GLU 143 +235 ARG 140 PHE 142 +236 ARG 140 GLU 143 +237 ARG 140 GLU 144 +238 LYS 141 GLU 143 +239 LYS 141 GLU 144 +240 PHE 142 GLU 144 +241 PHE 142 LEU 145 +242 GLU 143 LEU 145 +243 GLU 143 VAL 146 +244 GLU 144 VAL 146 +245 GLU 144 GLN 147 +246 LEU 145 GLN 147 +247 LEU 145 THR 148 +248 LEU 145 ARG 149 +249 VAL 146 THR 148 +250 VAL 146 ARG 149 +251 VAL 146 ASN 150 +252 GLN 147 ARG 149 +253 GLN 147 ASN 150 +254 THR 148 ASN 150 +255 THR 148 GLN 151 +256 ARG 149 GLN 151 +257 ARG 149 GLY 152 +258 ASN 150 GLY 152 +259 ASN 150 ASP 153 +260 GLN 151 ASP 153 +261 GLN 151 HIS 154 +262 GLN 151 LEU 155 +263 GLY 152 HIS 154 +264 GLY 152 LEU 155 +265 GLY 152 LEU 156 +266 ASP 153 LEU 155 +267 ASP 153 LEU 156 +268 ASP 153 HIS 157 +269 HIS 154 LEU 156 +270 HIS 154 HIS 157 +271 HIS 154 SER 158 +272 LEU 155 HIS 157 +273 LEU 155 SER 158 +274 LEU 155 THR 159 +275 LEU 156 SER 158 +276 LEU 156 THR 159 +277 HIS 157 THR 159 +278 HIS 157 ARG 160 +279 SER 158 ARG 160 +280 SER 158 LYS 161 +281 SER 158 GLN 162 +282 THR 159 LYS 161 +283 THR 159 GLN 162 +284 ARG 160 GLN 162 +285 ARG 160 VAL 163 +286 LYS 161 VAL 163 +287 LYS 161 GLU 164 +288 GLN 162 GLU 164 +289 GLN 162 GLU 165 +290 VAL 163 GLU 165 +291 VAL 163 ALA 166 +292 GLU 164 ALA 166 +293 GLU 165 GLY 167 +294 ALA 166 ASP 168 +295 ALA 166 LYS 169 +296 GLY 167 LYS 169 +297 ASP 168 LEU 170 +298 LEU 170 ALA 172 +299 LEU 170 ASP 173 +300 LEU 170 ASP 174 +301 PRO 171 ASP 173 +302 PRO 171 ASP 174 +303 PRO 171 LYS 175 +304 ALA 172 ASP 174 +305 ALA 172 LYS 175 +306 ASP 173 LYS 175 +307 ASP 173 THR 176 +308 ASP 174 THR 176 +309 ASP 174 ALA 177 +310 LYS 175 ALA 177 +311 LYS 175 ILE 178 +312 THR 176 ILE 178 +313 THR 176 GLU 179 +314 ALA 177 GLU 179 +315 ALA 177 SER 180 +316 ALA 177 ALA 181 +317 ILE 178 SER 180 +318 ILE 178 ALA 181 +319 ILE 178 LEU 182 +320 GLU 179 ALA 181 +321 GLU 179 LEU 182 +322 SER 180 LEU 182 +323 SER 180 THR 183 +324 ALA 181 THR 183 +325 ALA 181 ALA 184 +326 ALA 181 LEU 185 +327 LEU 182 ALA 184 +328 LEU 182 LEU 185 +329 THR 183 LEU 185 +330 THR 183 GLU 186 +331 THR 183 THR 187 +332 ALA 184 GLU 186 +333 ALA 184 THR 187 +334 ALA 184 ALA 188 +335 LEU 185 THR 187 +336 LEU 185 ALA 188 +337 GLU 186 ALA 188 +338 GLU 186 LEU 189 +339 THR 187 LEU 189 +340 THR 187 LYS 190 +341 ALA 188 LYS 190 +342 LEU 189 GLY 191 +343 GLY 191 ASP 193 +344 GLU 192 LYS 194 +345 ASP 193 ALA 195 +346 ASP 193 ALA 196 +347 LYS 194 ALA 196 +348 LYS 194 ILE 197 +349 LYS 194 GLU 198 +350 ALA 195 ILE 197 +351 ALA 195 GLU 198 +352 ALA 195 ALA 199 +353 ALA 196 GLU 198 +354 ALA 196 ALA 199 +355 ALA 196 LYS 200 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 ILE 197 MET 201 +359 GLU 198 LYS 200 +360 GLU 198 MET 201 +361 ALA 199 MET 201 +362 ALA 199 GLN 202 +363 LYS 200 GLN 202 +364 LYS 200 GLU 203 +365 MET 201 GLU 203 +366 MET 201 LEU 204 +367 MET 201 ALA 205 +368 GLN 202 LEU 204 +369 GLN 202 ALA 205 +370 GLN 202 GLN 206 +371 GLU 203 ALA 205 +372 GLU 203 GLN 206 +373 LEU 204 GLN 206 +374 LEU 204 VAL 207 +375 ALA 205 VAL 207 +376 GLN 206 SER 208 +377 VAL 207 GLN 209 +378 SER 208 LYS 210 +379 SER 208 LEU 211 +380 GLN 209 LEU 211 +381 GLN 209 MET 212 +382 LYS 210 MET 212 +383 LYS 210 GLU 213 +384 LYS 210 ILE 214 +385 LEU 211 GLU 213 +386 LEU 211 ILE 214 +387 LEU 211 ALA 215 +388 MET 212 ILE 214 +389 MET 212 ALA 215 +390 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.584501646779 + VDW energy between peptide-group centers: -390.487969953692 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.39547 + 2 VAL 7 ASN 28 -0.53170 + 3 VAL 7 THR 29 -0.52781 + 4 PRO 9 LYS 27 -0.38239 + 5 LEU 10 ALA 26 -0.40909 + 6 LEU 10 GLN 55 -0.50130 + 7 LEU 10 GLY 56 -0.30966 + 8 SER 11 ILE 25 -0.66939 + 9 SER 11 GLN 55 -0.89975 + 10 LEU 12 THR 23 -0.47366 + 11 LEU 12 LEU 24 -0.37367 + 12 LEU 12 LEU 54 -0.69549 + 13 GLY 13 MET 21 -0.37682 + 14 GLY 13 THR 22 -0.47885 + 15 GLY 13 VAL 53 -0.56200 + 16 ILE 14 MET 21 -0.44392 + 17 GLU 15 GLY 19 -0.39622 + 18 GLU 15 VAL 20 -0.82833 + 19 THR 16 GLY 18 -1.02106 + 20 GLY 19 ARG 60 -0.61331 + 21 VAL 20 LYS 59 -0.42023 + 22 VAL 20 ARG 60 -0.54727 + 23 PRO 32 ILE 91 -0.35063 + 24 THR 33 ASP 90 -0.49447 + 25 LYS 34 THR 88 -0.30081 + 26 LYS 34 PHE 89 -0.48855 + 27 HIS 35 THR 88 -0.45303 + 28 SER 36 VAL 87 -0.36962 + 29 PHE 39 ARG 219 -0.67363 + 30 SER 40 LEU 220 -0.38163 + 31 THR 41 LEU 220 -0.35321 + 32 GLU 43 ASN 45 -0.80786 + 33 GLU 43 PRO 79 -0.54050 + 34 SER 47 ASP 73 -0.33865 + 35 SER 47 GLY 74 -0.33808 + 36 ALA 48 LEU 72 -0.50172 + 37 VAL 49 THR 223 -0.75285 + 38 SER 50 PHE 70 -0.85676 + 39 ILE 51 GLN 69 -1.00553 + 40 HIS 52 GLY 68 -0.55283 + 41 VAL 53 SER 66 -0.78992 + 42 LEU 54 ASN 64 -0.32538 + 43 LEU 54 LYS 65 -0.52196 + 44 GLN 55 ASN 64 -0.30456 + 45 ARG 60 ALA 62 -0.90492 + 46 ALA 61 ASP 63 -0.99099 + 47 ILE 85 ALA 101 -0.36375 + 48 GLU 86 ALA 101 -0.32276 + 49 PHE 89 HIS 98 -0.39437 + 50 ASP 90 LEU 97 -0.59320 + 51 ILE 91 GLY 95 -0.44135 + 52 ILE 91 ILE 96 -0.46247 + 53 ASP 92 ASP 94 -0.83621 + 54 GLY 95 LYS 115 -0.31629 + 55 ILE 96 ILE 114 -0.36165 + 56 LEU 97 THR 113 -0.60534 + 57 HIS 98 ILE 112 -0.62678 + 58 VAL 99 LYS 111 -0.52268 + 59 SER 100 GLU 109 -0.34265 + 60 SER 100 GLN 110 -0.56308 + 61 LYS 102 GLY 107 -0.42745 + 62 ASP 103 ASN 105 -0.79545 + 63 LYS 115 SER 117 -0.89694 + 64 LEU 120 GLU 124 -0.46598 + 65 ASN 121 ASP 123 -1.02874 + 66 ASN 121 GLU 124 -0.65224 + 67 GLU 122 GLU 124 -1.61387 + 68 GLU 122 ILE 125 -0.63569 + 69 ASP 123 ILE 125 -1.17906 + 70 ASP 123 GLN 126 -0.57541 + 71 GLU 124 GLN 126 -1.52908 + 72 GLU 124 LYS 127 -0.66917 + 73 ILE 125 LYS 127 -1.39746 + 74 ILE 125 MET 128 -0.36393 + 75 GLN 126 MET 128 -1.15357 + 76 GLN 126 VAL 129 -0.60796 + 77 LYS 127 VAL 129 -1.42286 + 78 LYS 127 ARG 130 -0.48887 + 79 MET 128 ARG 130 -0.80062 + 80 MET 128 ASP 131 -0.45840 + 81 VAL 129 ASP 131 -1.11885 + 82 VAL 129 ALA 132 -0.30637 + 83 ARG 130 ALA 132 -0.58610 + 84 ASP 131 GLU 133 -1.27215 + 85 ASP 131 ALA 134 -0.42506 + 86 ALA 132 ALA 134 -0.86926 + 87 ALA 132 ASN 135 -0.55361 + 88 GLU 133 ASN 135 -1.44376 + 89 ASN 135 GLU 137 -1.27991 + 90 ASN 135 ALA 138 -0.52283 + 91 ALA 136 ALA 138 -1.03313 + 92 ALA 136 ASP 139 -0.47989 + 93 GLU 137 ASP 139 -1.57835 + 94 GLU 137 ARG 140 -0.52759 + 95 ALA 138 ARG 140 -1.10538 + 96 ALA 138 LYS 141 -0.59351 + 97 ASP 139 LYS 141 -1.32289 + 98 ASP 139 PHE 142 -0.45206 + 99 ARG 140 PHE 142 -0.80290 +100 ARG 140 GLU 143 -0.53082 +101 LYS 141 GLU 143 -1.54113 +102 LYS 141 GLU 144 -0.41765 +103 PHE 142 GLU 144 -0.83263 +104 PHE 142 LEU 145 -0.36147 +105 GLU 143 LEU 145 -1.52964 +106 GLU 143 VAL 146 -0.41528 +107 GLU 144 VAL 146 -0.75274 +108 GLU 144 GLN 147 -0.36906 +109 LEU 145 GLN 147 -1.14175 +110 LEU 145 THR 148 -0.41575 +111 VAL 146 THR 148 -0.76440 +112 VAL 146 ARG 149 -0.45307 +113 GLN 147 ARG 149 -1.16154 +114 GLN 147 ASN 150 -0.39418 +115 THR 148 ASN 150 -0.82343 +116 THR 148 GLN 151 -0.30087 +117 ARG 149 GLN 151 -1.38355 +118 ARG 149 GLY 152 -0.46067 +119 ASN 150 GLY 152 -1.04324 +120 ASN 150 ASP 153 -0.35862 +121 GLN 151 ASP 153 -1.09321 +122 GLN 151 HIS 154 -0.56801 +123 GLY 152 HIS 154 -1.70882 +124 GLY 152 LEU 155 -0.81054 +125 ASP 153 LEU 155 -1.40620 +126 ASP 153 LEU 156 -0.65836 +127 HIS 154 LEU 156 -1.20066 +128 HIS 154 HIS 157 -0.62396 +129 LEU 155 HIS 157 -1.09610 +130 LEU 155 SER 158 -0.51269 +131 LEU 156 SER 158 -0.92296 +132 LEU 156 THR 159 -0.49390 +133 HIS 157 THR 159 -0.93524 +134 SER 158 ARG 160 -0.55519 +135 SER 158 LYS 161 -0.38457 +136 THR 159 LYS 161 -1.29091 +137 THR 159 GLN 162 -0.35923 +138 ARG 160 GLN 162 -0.57926 +139 LYS 161 VAL 163 -1.30270 +140 LYS 161 GLU 164 -0.49390 +141 GLN 162 GLU 164 -0.97740 +142 GLN 162 GLU 165 -0.39862 +143 VAL 163 GLU 165 -1.25186 +144 VAL 163 ALA 166 -0.43359 +145 GLU 164 ALA 166 -1.16699 +146 ALA 166 ASP 168 -0.88201 +147 ALA 166 LYS 169 -0.43317 +148 GLY 167 LYS 169 -0.67274 +149 PRO 171 ASP 173 -1.30742 +150 PRO 171 ASP 174 -0.68030 +151 ALA 172 ASP 174 -1.37894 +152 ALA 172 LYS 175 -0.49809 +153 ASP 173 LYS 175 -0.87501 +154 ASP 174 THR 176 -0.82966 +155 ASP 174 ALA 177 -0.33244 +156 LYS 175 ALA 177 -0.90598 +157 LYS 175 ILE 178 -0.41212 +158 THR 176 ILE 178 -0.95763 +159 THR 176 GLU 179 -0.37738 +160 ALA 177 GLU 179 -1.00580 +161 ALA 177 SER 180 -0.51338 +162 ILE 178 SER 180 -1.38055 +163 ILE 178 ALA 181 -0.61644 +164 GLU 179 ALA 181 -1.15532 +165 GLU 179 LEU 182 -0.45690 +166 SER 180 LEU 182 -1.02918 +167 SER 180 THR 183 -0.42306 +168 ALA 181 THR 183 -1.08113 +169 ALA 181 ALA 184 -0.49695 +170 LEU 182 ALA 184 -1.18812 +171 LEU 182 LEU 185 -0.51247 +172 THR 183 LEU 185 -1.16938 +173 THR 183 GLU 186 -0.46180 +174 ALA 184 GLU 186 -1.19283 +175 ALA 184 THR 187 -0.65909 +176 LEU 185 THR 187 -1.48546 +177 LEU 185 ALA 188 -0.63635 +178 GLU 186 ALA 188 -1.17532 +179 GLU 186 LEU 189 -0.37042 +180 THR 187 LEU 189 -1.01601 +181 ALA 188 LYS 190 -0.65388 +182 ASP 193 ALA 195 -1.00239 +183 ASP 193 ALA 196 -0.39433 +184 LYS 194 ALA 196 -1.17458 +185 LYS 194 ILE 197 -0.60182 +186 ALA 195 ILE 197 -1.31519 +187 ALA 195 GLU 198 -0.82670 +188 ALA 196 GLU 198 -1.45451 +189 ALA 196 ALA 199 -0.56286 +190 ILE 197 ALA 199 -0.99909 +191 ILE 197 LYS 200 -0.52460 +192 GLU 198 LYS 200 -1.20337 +193 GLU 198 MET 201 -0.38710 +194 ALA 199 MET 201 -0.83160 +195 ALA 199 GLN 202 -0.38159 +196 LYS 200 GLN 202 -1.46530 +197 LYS 200 GLU 203 -0.53233 +198 MET 201 GLU 203 -1.23778 +199 MET 201 LEU 204 -0.60243 +200 GLN 202 LEU 204 -1.66907 +201 GLN 202 ALA 205 -0.86636 +202 GLU 203 ALA 205 -1.46405 +203 GLU 203 GLN 206 -0.38676 +204 LEU 204 GLN 206 -0.88450 +205 LEU 204 VAL 207 -0.32464 +206 ALA 205 VAL 207 -0.59759 +207 SER 208 LYS 210 -1.04279 +208 SER 208 LEU 211 -0.46553 +209 GLN 209 LEU 211 -1.00954 +210 GLN 209 MET 212 -0.41301 +211 LYS 210 MET 212 -1.18934 +212 LYS 210 GLU 213 -0.52246 +213 LEU 211 GLU 213 -1.38207 +214 LEU 211 ILE 214 -0.82722 +215 MET 212 ILE 214 -1.49306 +216 MET 212 ALA 215 -0.60008 +217 GLU 213 ALA 215 -0.92286 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.39547 + 2 VAL 7 ASN 28 -0.53170 + 3 PRO 9 LYS 27 -0.38239 + 4 LEU 10 ALA 26 -0.40909 + 5 LEU 10 GLY 56 -0.30966 + 6 SER 11 ILE 25 -0.66939 + 7 SER 11 GLN 55 -0.89975 + 8 LEU 12 THR 23 -0.47366 + 9 LEU 12 LEU 54 -0.69549 + 10 GLY 13 THR 22 -0.47885 + 11 GLY 13 VAL 53 -0.56200 + 12 ILE 14 MET 21 -0.44392 + 13 GLU 15 VAL 20 -0.82833 + 14 THR 16 GLY 18 -1.02106 + 15 GLY 19 ARG 60 -0.61331 + 16 VAL 20 LYS 59 -0.42023 + 17 PRO 32 ILE 91 -0.35063 + 18 THR 33 ASP 90 -0.49447 + 19 LYS 34 PHE 89 -0.48855 + 20 HIS 35 THR 88 -0.45303 + 21 SER 36 VAL 87 -0.36962 + 22 PHE 39 ARG 219 -0.67363 + 23 SER 40 LEU 220 -0.38163 + 24 GLU 43 ASN 45 -0.80786 + 25 GLU 43 PRO 79 -0.54050 + 26 SER 47 ASP 73 -0.33865 + 27 ALA 48 LEU 72 -0.50172 + 28 VAL 49 THR 223 -0.75285 + 29 SER 50 PHE 70 -0.85676 + 30 ILE 51 GLN 69 -1.00553 + 31 HIS 52 GLY 68 -0.55283 + 32 VAL 53 SER 66 -0.78992 + 33 LEU 54 LYS 65 -0.52196 + 34 GLN 55 ASN 64 -0.30456 + 35 ARG 60 ALA 62 -0.90492 + 36 ALA 61 ASP 63 -0.99099 + 37 ILE 85 ALA 101 -0.36375 + 38 PHE 89 HIS 98 -0.39437 + 39 ASP 90 LEU 97 -0.59320 + 40 ILE 91 ILE 96 -0.46247 + 41 ASP 92 ASP 94 -0.83621 + 42 GLY 95 LYS 115 -0.31629 + 43 ILE 96 ILE 114 -0.36165 + 44 LEU 97 THR 113 -0.60534 + 45 HIS 98 ILE 112 -0.62678 + 46 VAL 99 LYS 111 -0.52268 + 47 SER 100 GLN 110 -0.56308 + 48 LYS 102 GLY 107 -0.42745 + 49 ASP 103 ASN 105 -0.79545 + 50 LYS 115 SER 117 -0.89694 + 51 LEU 120 GLU 124 -0.46598 + 52 ASN 121 ASP 123 -1.02874 + 53 ASN 121 GLU 124 -0.65224 + 54 GLU 122 GLU 124 -1.61387 + 55 GLU 122 ILE 125 -0.63569 + 56 ASP 123 ILE 125 -1.17906 + 57 ASP 123 GLN 126 -0.57541 + 58 GLU 124 GLN 126 -1.52908 + 59 GLU 124 LYS 127 -0.66917 + 60 ILE 125 LYS 127 -1.39746 + 61 ILE 125 MET 128 -0.36393 + 62 GLN 126 MET 128 -1.15357 + 63 GLN 126 VAL 129 -0.60796 + 64 LYS 127 VAL 129 -1.42286 + 65 LYS 127 ARG 130 -0.48887 + 66 MET 128 ARG 130 -0.80062 + 67 MET 128 ASP 131 -0.45840 + 68 VAL 129 ASP 131 -1.11885 + 69 VAL 129 ALA 132 -0.30637 + 70 ARG 130 ALA 132 -0.58610 + 71 ASP 131 GLU 133 -1.27215 + 72 ASP 131 ALA 134 -0.42506 + 73 ALA 132 ALA 134 -0.86926 + 74 ALA 132 ASN 135 -0.55361 + 75 GLU 133 ASN 135 -1.44376 + 76 ASN 135 GLU 137 -1.27991 + 77 ASN 135 ALA 138 -0.52283 + 78 ALA 136 ALA 138 -1.03313 + 79 ALA 136 ASP 139 -0.47989 + 80 GLU 137 ASP 139 -1.57835 + 81 GLU 137 ARG 140 -0.52759 + 82 ALA 138 ARG 140 -1.10538 + 83 ALA 138 LYS 141 -0.59351 + 84 ASP 139 LYS 141 -1.32289 + 85 ASP 139 PHE 142 -0.45206 + 86 ARG 140 PHE 142 -0.80290 + 87 ARG 140 GLU 143 -0.53082 + 88 LYS 141 GLU 143 -1.54113 + 89 LYS 141 GLU 144 -0.41765 + 90 PHE 142 GLU 144 -0.83263 + 91 PHE 142 LEU 145 -0.36147 + 92 GLU 143 LEU 145 -1.52964 + 93 GLU 143 VAL 146 -0.41528 + 94 GLU 144 VAL 146 -0.75274 + 95 GLU 144 GLN 147 -0.36906 + 96 LEU 145 GLN 147 -1.14175 + 97 LEU 145 THR 148 -0.41575 + 98 VAL 146 THR 148 -0.76440 + 99 VAL 146 ARG 149 -0.45307 +100 GLN 147 ARG 149 -1.16154 +101 GLN 147 ASN 150 -0.39418 +102 THR 148 ASN 150 -0.82343 +103 THR 148 GLN 151 -0.30087 +104 ARG 149 GLN 151 -1.38355 +105 ARG 149 GLY 152 -0.46067 +106 ASN 150 GLY 152 -1.04324 +107 ASN 150 ASP 153 -0.35862 +108 GLN 151 ASP 153 -1.09321 +109 GLN 151 HIS 154 -0.56801 +110 GLY 152 HIS 154 -1.70882 +111 GLY 152 LEU 155 -0.81054 +112 ASP 153 LEU 155 -1.40620 +113 ASP 153 LEU 156 -0.65836 +114 HIS 154 LEU 156 -1.20066 +115 HIS 154 HIS 157 -0.62396 +116 LEU 155 HIS 157 -1.09610 +117 LEU 155 SER 158 -0.51269 +118 LEU 156 SER 158 -0.92296 +119 LEU 156 THR 159 -0.49390 +120 HIS 157 THR 159 -0.93524 +121 SER 158 ARG 160 -0.55519 +122 SER 158 LYS 161 -0.38457 +123 THR 159 LYS 161 -1.29091 +124 THR 159 GLN 162 -0.35923 +125 ARG 160 GLN 162 -0.57926 +126 LYS 161 VAL 163 -1.30270 +127 LYS 161 GLU 164 -0.49390 +128 GLN 162 GLU 164 -0.97740 +129 GLN 162 GLU 165 -0.39862 +130 VAL 163 GLU 165 -1.25186 +131 VAL 163 ALA 166 -0.43359 +132 GLU 164 ALA 166 -1.16699 +133 ALA 166 ASP 168 -0.88201 +134 ALA 166 LYS 169 -0.43317 +135 GLY 167 LYS 169 -0.67274 +136 PRO 171 ASP 173 -1.30742 +137 PRO 171 ASP 174 -0.68030 +138 ALA 172 ASP 174 -1.37894 +139 ALA 172 LYS 175 -0.49809 +140 ASP 173 LYS 175 -0.87501 +141 ASP 174 THR 176 -0.82966 +142 ASP 174 ALA 177 -0.33244 +143 LYS 175 ALA 177 -0.90598 +144 LYS 175 ILE 178 -0.41212 +145 THR 176 ILE 178 -0.95763 +146 THR 176 GLU 179 -0.37738 +147 ALA 177 GLU 179 -1.00580 +148 ALA 177 SER 180 -0.51338 +149 ILE 178 SER 180 -1.38055 +150 ILE 178 ALA 181 -0.61644 +151 GLU 179 ALA 181 -1.15532 +152 GLU 179 LEU 182 -0.45690 +153 SER 180 LEU 182 -1.02918 +154 SER 180 THR 183 -0.42306 +155 ALA 181 THR 183 -1.08113 +156 ALA 181 ALA 184 -0.49695 +157 LEU 182 ALA 184 -1.18812 +158 LEU 182 LEU 185 -0.51247 +159 THR 183 LEU 185 -1.16938 +160 THR 183 GLU 186 -0.46180 +161 ALA 184 GLU 186 -1.19283 +162 ALA 184 THR 187 -0.65909 +163 LEU 185 THR 187 -1.48546 +164 LEU 185 ALA 188 -0.63635 +165 GLU 186 ALA 188 -1.17532 +166 GLU 186 LEU 189 -0.37042 +167 THR 187 LEU 189 -1.01601 +168 ALA 188 LYS 190 -0.65388 +169 ASP 193 ALA 195 -1.00239 +170 ASP 193 ALA 196 -0.39433 +171 LYS 194 ALA 196 -1.17458 +172 LYS 194 ILE 197 -0.60182 +173 ALA 195 ILE 197 -1.31519 +174 ALA 195 GLU 198 -0.82670 +175 ALA 196 GLU 198 -1.45451 +176 ALA 196 ALA 199 -0.56286 +177 ILE 197 ALA 199 -0.99909 +178 ILE 197 LYS 200 -0.52460 +179 GLU 198 LYS 200 -1.20337 +180 GLU 198 MET 201 -0.38710 +181 ALA 199 MET 201 -0.83160 +182 ALA 199 GLN 202 -0.38159 +183 LYS 200 GLN 202 -1.46530 +184 LYS 200 GLU 203 -0.53233 +185 MET 201 GLU 203 -1.23778 +186 MET 201 LEU 204 -0.60243 +187 GLN 202 LEU 204 -1.66907 +188 GLN 202 ALA 205 -0.86636 +189 GLU 203 ALA 205 -1.46405 +190 GLU 203 GLN 206 -0.38676 +191 LEU 204 GLN 206 -0.88450 +192 LEU 204 VAL 207 -0.32464 +193 ALA 205 VAL 207 -0.59759 +194 SER 208 LYS 210 -1.04279 +195 SER 208 LEU 211 -0.46553 +196 GLN 209 LEU 211 -1.00954 +197 GLN 209 MET 212 -0.41301 +198 LYS 210 MET 212 -1.18934 +199 LYS 210 GLU 213 -0.52246 +200 LEU 211 GLU 213 -1.38207 +201 LEU 211 ILE 214 -0.82722 +202 MET 212 ILE 214 -1.49306 +203 MET 212 ALA 215 -0.60008 +204 GLU 213 ALA 215 -0.92286 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.377220370527222 1 + roznica 0.376967043457176 1 + roznica 0.376710541598610 1 + roznica 0.376451133986302 1 + roznica 0.376189084707979 1 + roznica 0.375924652809227 1 + roznica 0.375658092213244 1 + roznica 0.375389651720326 1 + roznica 0.375119575011300 1 + roznica 0.374848100729167 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 THR 33 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 MET 128 ALA 132 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ALA 136 ALA 138 +226 ALA 136 ASP 139 +227 GLU 137 ASP 139 +228 GLU 137 ARG 140 +229 GLU 137 LYS 141 +230 ALA 138 ARG 140 +231 ALA 138 LYS 141 +232 ALA 138 PHE 142 +233 ASP 139 LYS 141 +234 ASP 139 PHE 142 +235 ASP 139 GLU 143 +236 ARG 140 PHE 142 +237 ARG 140 GLU 143 +238 ARG 140 GLU 144 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.494153743401 + VDW energy between peptide-group centers: -390.975296121224 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.39406 + 2 VAL 7 ASN 28 -0.52687 + 3 VAL 7 THR 29 -0.52433 + 4 PRO 9 LYS 27 -0.38265 + 5 LEU 10 ALA 26 -0.41149 + 6 LEU 10 GLN 55 -0.50099 + 7 LEU 10 GLY 56 -0.30799 + 8 SER 11 ILE 25 -0.66546 + 9 SER 11 GLN 55 -0.90485 + 10 LEU 12 THR 23 -0.47419 + 11 LEU 12 LEU 24 -0.37460 + 12 LEU 12 LEU 54 -0.70155 + 13 GLY 13 MET 21 -0.37297 + 14 GLY 13 THR 22 -0.47409 + 15 GLY 13 VAL 53 -0.56396 + 16 ILE 14 MET 21 -0.43948 + 17 GLU 15 GLY 19 -0.39233 + 18 GLU 15 VAL 20 -0.83113 + 19 THR 16 GLY 18 -1.01390 + 20 GLY 19 ARG 60 -0.61458 + 21 VAL 20 LYS 59 -0.41848 + 22 VAL 20 ARG 60 -0.54547 + 23 PRO 32 ILE 91 -0.35275 + 24 THR 33 ASP 90 -0.49685 + 25 LYS 34 THR 88 -0.30108 + 26 LYS 34 PHE 89 -0.49099 + 27 HIS 35 THR 88 -0.45515 + 28 SER 36 VAL 87 -0.36793 + 29 PHE 39 ARG 219 -0.66829 + 30 SER 40 LEU 220 -0.38095 + 31 THR 41 LEU 220 -0.35154 + 32 GLU 43 ASN 45 -0.81407 + 33 GLU 43 PRO 79 -0.52288 + 34 SER 47 ASP 73 -0.34069 + 35 SER 47 GLY 74 -0.33858 + 36 ALA 48 LEU 72 -0.49777 + 37 VAL 49 THR 223 -0.75541 + 38 SER 50 PHE 70 -0.85906 + 39 ILE 51 GLN 69 -1.00293 + 40 HIS 52 GLY 68 -0.54920 + 41 VAL 53 SER 66 -0.78022 + 42 LEU 54 ASN 64 -0.32552 + 43 LEU 54 LYS 65 -0.52167 + 44 GLN 55 ASN 64 -0.30601 + 45 ARG 60 ALA 62 -0.90753 + 46 ALA 61 ASP 63 -1.00039 + 47 ILE 85 ALA 101 -0.36488 + 48 GLU 86 ALA 101 -0.32666 + 49 PHE 89 HIS 98 -0.39399 + 50 ASP 90 LEU 97 -0.59194 + 51 ILE 91 GLY 95 -0.43927 + 52 ILE 91 ILE 96 -0.46263 + 53 ASP 92 ASP 94 -0.83219 + 54 GLY 95 LYS 115 -0.32124 + 55 ILE 96 ILE 114 -0.36260 + 56 LEU 97 THR 113 -0.60484 + 57 HIS 98 ILE 112 -0.63167 + 58 VAL 99 LYS 111 -0.52434 + 59 SER 100 GLU 109 -0.34126 + 60 SER 100 GLN 110 -0.55930 + 61 LYS 102 GLY 107 -0.42237 + 62 ASP 103 ASN 105 -0.78789 + 63 LYS 115 SER 117 -0.89005 + 64 LEU 120 GLU 124 -0.46353 + 65 ASN 121 ASP 123 -1.02900 + 66 ASN 121 GLU 124 -0.63150 + 67 GLU 122 GLU 124 -1.54255 + 68 GLU 122 ILE 125 -0.63197 + 69 ASP 123 ILE 125 -1.20632 + 70 ASP 123 GLN 126 -0.58445 + 71 GLU 124 GLN 126 -1.55310 + 72 GLU 124 LYS 127 -0.66696 + 73 ILE 125 LYS 127 -1.35761 + 74 ILE 125 MET 128 -0.36086 + 75 GLN 126 MET 128 -1.13436 + 76 GLN 126 VAL 129 -0.60177 + 77 LYS 127 VAL 129 -1.45188 + 78 LYS 127 ARG 130 -0.49601 + 79 MET 128 ARG 130 -0.80945 + 80 MET 128 ASP 131 -0.45850 + 81 VAL 129 ASP 131 -1.11366 + 82 VAL 129 ALA 132 -0.30784 + 83 ARG 130 ALA 132 -0.59255 + 84 ASP 131 GLU 133 -1.31001 + 85 ASP 131 ALA 134 -0.43070 + 86 ALA 132 ALA 134 -0.87604 + 87 ALA 132 ASN 135 -0.53940 + 88 GLU 133 ASN 135 -1.38015 + 89 ASN 135 GLU 137 -1.31349 + 90 ASN 135 ALA 138 -0.53288 + 91 ALA 136 ALA 138 -1.03550 + 92 ALA 136 ASP 139 -0.47570 + 93 GLU 137 ASP 139 -1.51403 + 94 GLU 137 ARG 140 -0.51633 + 95 ALA 138 ARG 140 -1.11428 + 96 ALA 138 LYS 141 -0.59497 + 97 ASP 139 LYS 141 -1.33116 + 98 ASP 139 PHE 142 -0.46279 + 99 ARG 140 PHE 142 -0.82132 +100 ARG 140 GLU 143 -0.53767 +101 LYS 141 GLU 143 -1.55736 +102 LYS 141 GLU 144 -0.41724 +103 PHE 142 GLU 144 -0.82726 +104 PHE 142 LEU 145 -0.35729 +105 GLU 143 LEU 145 -1.49920 +106 GLU 143 VAL 146 -0.41043 +107 GLU 144 VAL 146 -0.75280 +108 GLU 144 GLN 147 -0.36879 +109 LEU 145 GLN 147 -1.13807 +110 LEU 145 THR 148 -0.41800 +111 VAL 146 THR 148 -0.76314 +112 VAL 146 ARG 149 -0.45455 +113 GLN 147 ARG 149 -1.16257 +114 GLN 147 ASN 150 -0.39485 +115 THR 148 ASN 150 -0.82104 +116 THR 148 GLN 151 -0.30032 +117 ARG 149 GLN 151 -1.36199 +118 ARG 149 GLY 152 -0.45617 +119 ASN 150 GLY 152 -1.03470 +120 ASN 150 ASP 153 -0.36051 +121 GLN 151 ASP 153 -1.10294 +122 GLN 151 HIS 154 -0.57141 +123 GLY 152 HIS 154 -1.70733 +124 GLY 152 LEU 155 -0.81137 +125 ASP 153 LEU 155 -1.39634 +126 ASP 153 LEU 156 -0.65885 +127 HIS 154 LEU 156 -1.20437 +128 HIS 154 HIS 157 -0.62564 +129 LEU 155 HIS 157 -1.09694 +130 LEU 155 SER 158 -0.51221 +131 LEU 156 SER 158 -0.91779 +132 LEU 156 THR 159 -0.48658 +133 HIS 157 THR 159 -0.92744 +134 SER 158 ARG 160 -0.56263 +135 SER 158 LYS 161 -0.39156 +136 THR 159 LYS 161 -1.30896 +137 THR 159 GLN 162 -0.36173 +138 ARG 160 GLN 162 -0.57943 +139 LYS 161 VAL 163 -1.26509 +140 LYS 161 GLU 164 -0.49115 +141 GLN 162 GLU 164 -0.99590 +142 GLN 162 GLU 165 -0.40614 +143 VAL 163 GLU 165 -1.27204 +144 VAL 163 ALA 166 -0.43675 +145 GLU 164 ALA 166 -1.15736 +146 ALA 166 ASP 168 -0.87869 +147 ALA 166 LYS 169 -0.43015 +148 GLY 167 LYS 169 -0.66977 +149 PRO 171 ASP 173 -1.30540 +150 PRO 171 ASP 174 -0.68350 +151 ALA 172 ASP 174 -1.38145 +152 ALA 172 LYS 175 -0.50044 +153 ASP 173 LYS 175 -0.87808 +154 ASP 174 THR 176 -0.82355 +155 ASP 174 ALA 177 -0.33454 +156 LYS 175 ALA 177 -0.91721 +157 LYS 175 ILE 178 -0.41415 +158 THR 176 ILE 178 -0.95948 +159 THR 176 GLU 179 -0.37530 +160 ALA 177 GLU 179 -0.99624 +161 ALA 177 SER 180 -0.50293 +162 ILE 178 SER 180 -1.36524 +163 ILE 178 ALA 181 -0.61083 +164 GLU 179 ALA 181 -1.16171 +165 GLU 179 LEU 182 -0.45865 +166 SER 180 LEU 182 -1.03243 +167 SER 180 THR 183 -0.42543 +168 ALA 181 THR 183 -1.08514 +169 ALA 181 ALA 184 -0.49846 +170 LEU 182 ALA 184 -1.18170 +171 LEU 182 LEU 185 -0.51434 +172 THR 183 LEU 185 -1.17378 +173 THR 183 GLU 186 -0.46465 +174 ALA 184 GLU 186 -1.19282 +175 ALA 184 THR 187 -0.66389 +176 LEU 185 THR 187 -1.48746 +177 LEU 185 ALA 188 -0.63850 +178 GLU 186 ALA 188 -1.17983 +179 GLU 186 LEU 189 -0.37262 +180 THR 187 LEU 189 -1.02141 +181 ALA 188 LYS 190 -0.65226 +182 ASP 193 ALA 195 -0.99474 +183 ASP 193 ALA 196 -0.39411 +184 LYS 194 ALA 196 -1.19301 +185 LYS 194 ILE 197 -0.60417 +186 ALA 195 ILE 197 -1.30457 +187 ALA 195 GLU 198 -0.82520 +188 ALA 196 GLU 198 -1.46848 +189 ALA 196 ALA 199 -0.56631 +190 ILE 197 ALA 199 -1.00028 +191 ILE 197 LYS 200 -0.52972 +192 GLU 198 LYS 200 -1.22374 +193 GLU 198 MET 201 -0.39023 +194 ALA 199 MET 201 -0.83322 +195 ALA 199 GLN 202 -0.38180 +196 LYS 200 GLN 202 -1.45387 +197 LYS 200 GLU 203 -0.52853 +198 MET 201 GLU 203 -1.23524 +199 MET 201 LEU 204 -0.60034 +200 GLN 202 LEU 204 -1.67133 +201 GLN 202 ALA 205 -0.86508 +202 GLU 203 ALA 205 -1.47202 +203 GLU 203 GLN 206 -0.38573 +204 LEU 204 GLN 206 -0.88697 +205 LEU 204 VAL 207 -0.32347 +206 ALA 205 VAL 207 -0.59348 +207 SER 208 LYS 210 -1.05041 +208 SER 208 LEU 211 -0.47062 +209 GLN 209 LEU 211 -1.01336 +210 GLN 209 MET 212 -0.41490 +211 LYS 210 MET 212 -1.18029 +212 LYS 210 GLU 213 -0.51836 +213 LEU 211 GLU 213 -1.36722 +214 LEU 211 ILE 214 -0.82828 +215 MET 212 ILE 214 -1.49535 +216 MET 212 ALA 215 -0.60324 +217 GLU 213 ALA 215 -0.92847 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.39406 + 2 VAL 7 ASN 28 -0.52687 + 3 PRO 9 LYS 27 -0.38265 + 4 LEU 10 ALA 26 -0.41149 + 5 LEU 10 GLY 56 -0.30799 + 6 SER 11 ILE 25 -0.66546 + 7 SER 11 GLN 55 -0.90485 + 8 LEU 12 THR 23 -0.47419 + 9 LEU 12 LEU 54 -0.70155 + 10 GLY 13 THR 22 -0.47409 + 11 GLY 13 VAL 53 -0.56396 + 12 ILE 14 MET 21 -0.43948 + 13 GLU 15 VAL 20 -0.83113 + 14 THR 16 GLY 18 -1.01390 + 15 GLY 19 ARG 60 -0.61458 + 16 VAL 20 LYS 59 -0.41848 + 17 PRO 32 ILE 91 -0.35275 + 18 THR 33 ASP 90 -0.49685 + 19 LYS 34 PHE 89 -0.49099 + 20 HIS 35 THR 88 -0.45515 + 21 SER 36 VAL 87 -0.36793 + 22 PHE 39 ARG 219 -0.66829 + 23 SER 40 LEU 220 -0.38095 + 24 GLU 43 ASN 45 -0.81407 + 25 GLU 43 PRO 79 -0.52288 + 26 SER 47 ASP 73 -0.34069 + 27 ALA 48 LEU 72 -0.49777 + 28 VAL 49 THR 223 -0.75541 + 29 SER 50 PHE 70 -0.85906 + 30 ILE 51 GLN 69 -1.00293 + 31 HIS 52 GLY 68 -0.54920 + 32 VAL 53 SER 66 -0.78022 + 33 LEU 54 LYS 65 -0.52167 + 34 GLN 55 ASN 64 -0.30601 + 35 ARG 60 ALA 62 -0.90753 + 36 ALA 61 ASP 63 -1.00039 + 37 ILE 85 ALA 101 -0.36488 + 38 PHE 89 HIS 98 -0.39399 + 39 ASP 90 LEU 97 -0.59194 + 40 ILE 91 ILE 96 -0.46263 + 41 ASP 92 ASP 94 -0.83219 + 42 GLY 95 LYS 115 -0.32124 + 43 ILE 96 ILE 114 -0.36260 + 44 LEU 97 THR 113 -0.60484 + 45 HIS 98 ILE 112 -0.63167 + 46 VAL 99 LYS 111 -0.52434 + 47 SER 100 GLN 110 -0.55930 + 48 LYS 102 GLY 107 -0.42237 + 49 ASP 103 ASN 105 -0.78789 + 50 LYS 115 SER 117 -0.89005 + 51 LEU 120 GLU 124 -0.46353 + 52 ASN 121 ASP 123 -1.02900 + 53 ASN 121 GLU 124 -0.63150 + 54 GLU 122 GLU 124 -1.54255 + 55 GLU 122 ILE 125 -0.63197 + 56 ASP 123 ILE 125 -1.20632 + 57 ASP 123 GLN 126 -0.58445 + 58 GLU 124 GLN 126 -1.55310 + 59 GLU 124 LYS 127 -0.66696 + 60 ILE 125 LYS 127 -1.35761 + 61 ILE 125 MET 128 -0.36086 + 62 GLN 126 MET 128 -1.13436 + 63 GLN 126 VAL 129 -0.60177 + 64 LYS 127 VAL 129 -1.45188 + 65 LYS 127 ARG 130 -0.49601 + 66 MET 128 ARG 130 -0.80945 + 67 MET 128 ASP 131 -0.45850 + 68 VAL 129 ASP 131 -1.11366 + 69 VAL 129 ALA 132 -0.30784 + 70 ARG 130 ALA 132 -0.59255 + 71 ASP 131 GLU 133 -1.31001 + 72 ASP 131 ALA 134 -0.43070 + 73 ALA 132 ALA 134 -0.87604 + 74 ALA 132 ASN 135 -0.53940 + 75 GLU 133 ASN 135 -1.38015 + 76 ASN 135 GLU 137 -1.31349 + 77 ASN 135 ALA 138 -0.53288 + 78 ALA 136 ALA 138 -1.03550 + 79 ALA 136 ASP 139 -0.47570 + 80 GLU 137 ASP 139 -1.51403 + 81 GLU 137 ARG 140 -0.51633 + 82 ALA 138 ARG 140 -1.11428 + 83 ALA 138 LYS 141 -0.59497 + 84 ASP 139 LYS 141 -1.33116 + 85 ASP 139 PHE 142 -0.46279 + 86 ARG 140 PHE 142 -0.82132 + 87 ARG 140 GLU 143 -0.53767 + 88 LYS 141 GLU 143 -1.55736 + 89 LYS 141 GLU 144 -0.41724 + 90 PHE 142 GLU 144 -0.82726 + 91 PHE 142 LEU 145 -0.35729 + 92 GLU 143 LEU 145 -1.49920 + 93 GLU 143 VAL 146 -0.41043 + 94 GLU 144 VAL 146 -0.75280 + 95 GLU 144 GLN 147 -0.36879 + 96 LEU 145 GLN 147 -1.13807 + 97 LEU 145 THR 148 -0.41800 + 98 VAL 146 THR 148 -0.76314 + 99 VAL 146 ARG 149 -0.45455 +100 GLN 147 ARG 149 -1.16257 +101 GLN 147 ASN 150 -0.39485 +102 THR 148 ASN 150 -0.82104 +103 THR 148 GLN 151 -0.30032 +104 ARG 149 GLN 151 -1.36199 +105 ARG 149 GLY 152 -0.45617 +106 ASN 150 GLY 152 -1.03470 +107 ASN 150 ASP 153 -0.36051 +108 GLN 151 ASP 153 -1.10294 +109 GLN 151 HIS 154 -0.57141 +110 GLY 152 HIS 154 -1.70733 +111 GLY 152 LEU 155 -0.81137 +112 ASP 153 LEU 155 -1.39634 +113 ASP 153 LEU 156 -0.65885 +114 HIS 154 LEU 156 -1.20437 +115 HIS 154 HIS 157 -0.62564 +116 LEU 155 HIS 157 -1.09694 +117 LEU 155 SER 158 -0.51221 +118 LEU 156 SER 158 -0.91779 +119 LEU 156 THR 159 -0.48658 +120 HIS 157 THR 159 -0.92744 +121 SER 158 ARG 160 -0.56263 +122 SER 158 LYS 161 -0.39156 +123 THR 159 LYS 161 -1.30896 +124 THR 159 GLN 162 -0.36173 +125 ARG 160 GLN 162 -0.57943 +126 LYS 161 VAL 163 -1.26509 +127 LYS 161 GLU 164 -0.49115 +128 GLN 162 GLU 164 -0.99590 +129 GLN 162 GLU 165 -0.40614 +130 VAL 163 GLU 165 -1.27204 +131 VAL 163 ALA 166 -0.43675 +132 GLU 164 ALA 166 -1.15736 +133 ALA 166 ASP 168 -0.87869 +134 ALA 166 LYS 169 -0.43015 +135 GLY 167 LYS 169 -0.66977 +136 PRO 171 ASP 173 -1.30540 +137 PRO 171 ASP 174 -0.68350 +138 ALA 172 ASP 174 -1.38145 +139 ALA 172 LYS 175 -0.50044 +140 ASP 173 LYS 175 -0.87808 +141 ASP 174 THR 176 -0.82355 +142 ASP 174 ALA 177 -0.33454 +143 LYS 175 ALA 177 -0.91721 +144 LYS 175 ILE 178 -0.41415 +145 THR 176 ILE 178 -0.95948 +146 THR 176 GLU 179 -0.37530 +147 ALA 177 GLU 179 -0.99624 +148 ALA 177 SER 180 -0.50293 +149 ILE 178 SER 180 -1.36524 +150 ILE 178 ALA 181 -0.61083 +151 GLU 179 ALA 181 -1.16171 +152 GLU 179 LEU 182 -0.45865 +153 SER 180 LEU 182 -1.03243 +154 SER 180 THR 183 -0.42543 +155 ALA 181 THR 183 -1.08514 +156 ALA 181 ALA 184 -0.49846 +157 LEU 182 ALA 184 -1.18170 +158 LEU 182 LEU 185 -0.51434 +159 THR 183 LEU 185 -1.17378 +160 THR 183 GLU 186 -0.46465 +161 ALA 184 GLU 186 -1.19282 +162 ALA 184 THR 187 -0.66389 +163 LEU 185 THR 187 -1.48746 +164 LEU 185 ALA 188 -0.63850 +165 GLU 186 ALA 188 -1.17983 +166 GLU 186 LEU 189 -0.37262 +167 THR 187 LEU 189 -1.02141 +168 ALA 188 LYS 190 -0.65226 +169 ASP 193 ALA 195 -0.99474 +170 ASP 193 ALA 196 -0.39411 +171 LYS 194 ALA 196 -1.19301 +172 LYS 194 ILE 197 -0.60417 +173 ALA 195 ILE 197 -1.30457 +174 ALA 195 GLU 198 -0.82520 +175 ALA 196 GLU 198 -1.46848 +176 ALA 196 ALA 199 -0.56631 +177 ILE 197 ALA 199 -1.00028 +178 ILE 197 LYS 200 -0.52972 +179 GLU 198 LYS 200 -1.22374 +180 GLU 198 MET 201 -0.39023 +181 ALA 199 MET 201 -0.83322 +182 ALA 199 GLN 202 -0.38180 +183 LYS 200 GLN 202 -1.45387 +184 LYS 200 GLU 203 -0.52853 +185 MET 201 GLU 203 -1.23524 +186 MET 201 LEU 204 -0.60034 +187 GLN 202 LEU 204 -1.67133 +188 GLN 202 ALA 205 -0.86508 +189 GLU 203 ALA 205 -1.47202 +190 GLU 203 GLN 206 -0.38573 +191 LEU 204 GLN 206 -0.88697 +192 LEU 204 VAL 207 -0.32347 +193 ALA 205 VAL 207 -0.59348 +194 SER 208 LYS 210 -1.05041 +195 SER 208 LEU 211 -0.47062 +196 GLN 209 LEU 211 -1.01336 +197 GLN 209 MET 212 -0.41490 +198 LYS 210 MET 212 -1.18029 +199 LYS 210 GLU 213 -0.51836 +200 LEU 211 GLU 213 -1.36722 +201 LEU 211 ILE 214 -0.82828 +202 MET 212 ILE 214 -1.49535 +203 MET 212 ALA 215 -0.60324 +204 GLU 213 ALA 215 -0.92847 +Helix 1 121 133 +Helix 2 135 160 +Helix 3 173 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 134 + helix 136 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.374575351046646 1 + roznica 0.374301666815906 1 + roznica 0.374027272486106 1 + roznica 0.373752388175845 1 + roznica 0.373477229963684 1 + roznica 0.373202010202628 1 + roznica 0.372926937879813 1 + roznica 0.372652218995279 1 + roznica 0.372378056940041 1 + roznica 0.372104652877759 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 THR 33 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 MET 128 ALA 132 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 ARG 140 GLU 144 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 ALA 181 LEU 185 +330 LEU 182 ALA 184 +331 LEU 182 LEU 185 +332 THR 183 LEU 185 +333 THR 183 GLU 186 +334 THR 183 THR 187 +335 ALA 184 GLU 186 +336 ALA 184 THR 187 +337 ALA 184 ALA 188 +338 LEU 185 THR 187 +339 LEU 185 ALA 188 +340 GLU 186 ALA 188 +341 GLU 186 LEU 189 +342 THR 187 LEU 189 +343 THR 187 LYS 190 +344 ALA 188 LYS 190 +345 LEU 189 GLY 191 +346 GLY 191 ASP 193 +347 GLU 192 LYS 194 +348 ASP 193 ALA 195 +349 ASP 193 ALA 196 +350 LYS 194 ALA 196 +351 LYS 194 ILE 197 +352 LYS 194 GLU 198 +353 ALA 195 ILE 197 +354 ALA 195 GLU 198 +355 ALA 195 ALA 199 +356 ALA 196 GLU 198 +357 ALA 196 ALA 199 +358 ALA 196 LYS 200 +359 ILE 197 ALA 199 +360 ILE 197 LYS 200 +361 ILE 197 MET 201 +362 GLU 198 LYS 200 +363 GLU 198 MET 201 +364 ALA 199 MET 201 +365 ALA 199 GLN 202 +366 LYS 200 GLN 202 +367 LYS 200 GLU 203 +368 MET 201 GLU 203 +369 MET 201 LEU 204 +370 MET 201 ALA 205 +371 GLN 202 LEU 204 +372 GLN 202 ALA 205 +373 GLN 202 GLN 206 +374 GLU 203 ALA 205 +375 GLU 203 GLN 206 +376 LEU 204 GLN 206 +377 LEU 204 VAL 207 +378 ALA 205 VAL 207 +379 GLN 206 SER 208 +380 VAL 207 GLN 209 +381 SER 208 LYS 210 +382 SER 208 LEU 211 +383 GLN 209 LEU 211 +384 GLN 209 MET 212 +385 LYS 210 MET 212 +386 LYS 210 GLU 213 +387 LYS 210 ILE 214 +388 LEU 211 GLU 213 +389 LEU 211 ILE 214 +390 LEU 211 ALA 215 +391 MET 212 ILE 214 +392 MET 212 ALA 215 +393 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.417773039931 + VDW energy between peptide-group centers: -391.372600883584 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.39270 + 2 VAL 7 ASN 28 -0.52226 + 3 VAL 7 THR 29 -0.51963 + 4 PRO 9 LYS 27 -0.38255 + 5 LEU 10 ALA 26 -0.41329 + 6 LEU 10 GLN 55 -0.49923 + 7 LEU 10 GLY 56 -0.30629 + 8 SER 11 ILE 25 -0.66246 + 9 SER 11 GLN 55 -0.90989 + 10 LEU 12 THR 23 -0.47431 + 11 LEU 12 LEU 24 -0.37515 + 12 LEU 12 LEU 54 -0.70707 + 13 GLY 13 MET 21 -0.36938 + 14 GLY 13 THR 22 -0.47056 + 15 GLY 13 VAL 53 -0.56695 + 16 ILE 14 MET 21 -0.43548 + 17 GLU 15 GLY 19 -0.38831 + 18 GLU 15 VAL 20 -0.83630 + 19 THR 16 GLY 18 -1.00577 + 20 GLY 19 ARG 60 -0.61462 + 21 VAL 20 LYS 59 -0.41654 + 22 VAL 20 ARG 60 -0.54242 + 23 PRO 32 ILE 91 -0.35484 + 24 THR 33 ASP 90 -0.49869 + 25 LYS 34 THR 88 -0.30126 + 26 LYS 34 PHE 89 -0.49390 + 27 HIS 35 THR 88 -0.45796 + 28 SER 36 VAL 87 -0.36613 + 29 PHE 39 ARG 219 -0.66221 + 30 SER 40 LEU 220 -0.38037 + 31 THR 41 LEU 220 -0.34955 + 32 GLU 43 ASN 45 -0.82082 + 33 GLU 43 PRO 79 -0.50426 + 34 SER 47 ASP 73 -0.34274 + 35 SER 47 GLY 74 -0.33858 + 36 ALA 48 LEU 72 -0.49468 + 37 VAL 49 THR 223 -0.75819 + 38 SER 50 PHE 70 -0.86206 + 39 ILE 51 GLN 69 -1.00147 + 40 HIS 52 GLY 68 -0.54585 + 41 VAL 53 SER 66 -0.76979 + 42 LEU 54 ASN 64 -0.32545 + 43 LEU 54 LYS 65 -0.52120 + 44 GLN 55 ASN 64 -0.30789 + 45 ARG 60 ALA 62 -0.91099 + 46 ALA 61 ASP 63 -1.00591 + 47 ILE 85 ALA 101 -0.36482 + 48 GLU 86 ALA 101 -0.33034 + 49 PHE 89 HIS 98 -0.39333 + 50 ASP 90 LEU 97 -0.59050 + 51 ILE 91 GLY 95 -0.43752 + 52 ILE 91 ILE 96 -0.46260 + 53 ASP 92 ASP 94 -0.82740 + 54 GLY 95 LYS 115 -0.32586 + 55 ILE 96 ILE 114 -0.36358 + 56 LEU 97 THR 113 -0.60418 + 57 HIS 98 ILE 112 -0.63651 + 58 VAL 99 LYS 111 -0.52603 + 59 SER 100 GLU 109 -0.33938 + 60 SER 100 GLN 110 -0.55672 + 61 LYS 102 GLY 107 -0.41752 + 62 ASP 103 ASN 105 -0.78320 + 63 LYS 115 SER 117 -0.88430 + 64 LEU 120 GLU 124 -0.45939 + 65 ASN 121 ASP 123 -1.02674 + 66 ASN 121 GLU 124 -0.61157 + 67 GLU 122 GLU 124 -1.47709 + 68 GLU 122 ILE 125 -0.62903 + 69 ASP 123 ILE 125 -1.23687 + 70 ASP 123 GLN 126 -0.59528 + 71 GLU 124 GLN 126 -1.58230 + 72 GLU 124 LYS 127 -0.66577 + 73 ILE 125 LYS 127 -1.31882 + 74 ILE 125 MET 128 -0.35752 + 75 GLN 126 MET 128 -1.10998 + 76 GLN 126 VAL 129 -0.59346 + 77 LYS 127 VAL 129 -1.48073 + 78 LYS 127 ARG 130 -0.50277 + 79 MET 128 ARG 130 -0.81661 + 80 MET 128 ASP 131 -0.45929 + 81 VAL 129 ASP 131 -1.11339 + 82 VAL 129 ALA 132 -0.31086 + 83 ARG 130 ALA 132 -0.60132 + 84 ASP 131 GLU 133 -1.34546 + 85 ASP 131 ALA 134 -0.43507 + 86 ALA 132 ALA 134 -0.88034 + 87 ALA 132 ASN 135 -0.52362 + 88 GLU 133 ASN 135 -1.31462 + 89 ASN 135 GLU 137 -1.35034 + 90 ASN 135 ALA 138 -0.54259 + 91 ALA 136 ALA 138 -1.03222 + 92 ALA 136 ASP 139 -0.47068 + 93 GLU 137 ASP 139 -1.45413 + 94 GLU 137 ARG 140 -0.50489 + 95 ALA 138 ARG 140 -1.12283 + 96 ALA 138 LYS 141 -0.59652 + 97 ASP 139 LYS 141 -1.33716 + 98 ASP 139 PHE 142 -0.47517 + 99 ARG 140 PHE 142 -0.84370 +100 ARG 140 GLU 143 -0.54514 +101 LYS 141 GLU 143 -1.56891 +102 LYS 141 GLU 144 -0.41626 +103 PHE 142 GLU 144 -0.82079 +104 PHE 142 LEU 145 -0.35281 +105 GLU 143 LEU 145 -1.46589 +106 GLU 143 VAL 146 -0.40552 +107 GLU 144 VAL 146 -0.75470 +108 GLU 144 GLN 147 -0.36873 +109 LEU 145 GLN 147 -1.13292 +110 LEU 145 THR 148 -0.42050 +111 VAL 146 THR 148 -0.76436 +112 VAL 146 ARG 149 -0.45685 +113 GLN 147 ARG 149 -1.16283 +114 GLN 147 ASN 150 -0.39578 +115 THR 148 ASN 150 -0.82065 +116 ARG 149 GLN 151 -1.33295 +117 ARG 149 GLY 152 -0.45125 +118 ASN 150 GLY 152 -1.02668 +119 ASN 150 ASP 153 -0.36253 +120 GLN 151 ASP 153 -1.11536 +121 GLN 151 HIS 154 -0.57459 +122 GLY 152 HIS 154 -1.69620 +123 GLY 152 LEU 155 -0.81113 +124 ASP 153 LEU 155 -1.38633 +125 ASP 153 LEU 156 -0.65944 +126 HIS 154 LEU 156 -1.20891 +127 HIS 154 HIS 157 -0.62784 +128 LEU 155 HIS 157 -1.09627 +129 LEU 155 SER 158 -0.51213 +130 LEU 156 SER 158 -0.91425 +131 LEU 156 THR 159 -0.47940 +132 HIS 157 THR 159 -0.92001 +133 SER 158 ARG 160 -0.57048 +134 SER 158 LYS 161 -0.39900 +135 THR 159 LYS 161 -1.32884 +136 THR 159 GLN 162 -0.36430 +137 ARG 160 GLN 162 -0.57944 +138 LYS 161 VAL 163 -1.23189 +139 LYS 161 GLU 164 -0.48862 +140 GLN 162 GLU 164 -1.01473 +141 GLN 162 GLU 165 -0.41431 +142 VAL 163 GLU 165 -1.29413 +143 VAL 163 ALA 166 -0.43973 +144 GLU 164 ALA 166 -1.14215 +145 ALA 166 ASP 168 -0.87714 +146 ALA 166 LYS 169 -0.42736 +147 GLY 167 LYS 169 -0.66483 +148 PRO 171 ASP 173 -1.30395 +149 PRO 171 ASP 174 -0.68682 +150 ALA 172 ASP 174 -1.38625 +151 ALA 172 LYS 175 -0.50320 +152 ASP 173 LYS 175 -0.88364 +153 ASP 174 THR 176 -0.81654 +154 ASP 174 ALA 177 -0.33708 +155 LYS 175 ALA 177 -0.93209 +156 LYS 175 ILE 178 -0.41673 +157 THR 176 ILE 178 -0.96069 +158 THR 176 GLU 179 -0.37313 +159 ALA 177 GLU 179 -0.98659 +160 ALA 177 SER 180 -0.49199 +161 ILE 178 SER 180 -1.34557 +162 ILE 178 ALA 181 -0.60440 +163 GLU 179 ALA 181 -1.16675 +164 GLU 179 LEU 182 -0.46046 +165 SER 180 LEU 182 -1.03504 +166 SER 180 THR 183 -0.42868 +167 ALA 181 THR 183 -1.08989 +168 ALA 181 ALA 184 -0.50025 +169 LEU 182 ALA 184 -1.17614 +170 LEU 182 LEU 185 -0.51545 +171 THR 183 LEU 185 -1.17336 +172 THR 183 GLU 186 -0.46777 +173 ALA 184 GLU 186 -1.19788 +174 ALA 184 THR 187 -0.66802 +175 LEU 185 THR 187 -1.48916 +176 LEU 185 ALA 188 -0.64043 +177 GLU 186 ALA 188 -1.18268 +178 GLU 186 LEU 189 -0.37438 +179 THR 187 LEU 189 -1.02991 +180 ALA 188 LYS 190 -0.65060 +181 ASP 193 ALA 195 -0.98899 +182 ASP 193 ALA 196 -0.39408 +183 LYS 194 ALA 196 -1.20965 +184 LYS 194 ILE 197 -0.60580 +185 ALA 195 ILE 197 -1.29382 +186 ALA 195 GLU 198 -0.82481 +187 ALA 196 GLU 198 -1.48306 +188 ALA 196 ALA 199 -0.57108 +189 ILE 197 ALA 199 -1.00507 +190 ILE 197 LYS 200 -0.53492 +191 GLU 198 LYS 200 -1.24027 +192 GLU 198 MET 201 -0.39337 +193 ALA 199 MET 201 -0.83679 +194 ALA 199 GLN 202 -0.38147 +195 LYS 200 GLN 202 -1.44514 +196 LYS 200 GLU 203 -0.52530 +197 MET 201 GLU 203 -1.23094 +198 MET 201 LEU 204 -0.59812 +199 GLN 202 LEU 204 -1.67795 +200 GLN 202 ALA 205 -0.86350 +201 GLU 203 ALA 205 -1.47367 +202 GLU 203 GLN 206 -0.38482 +203 LEU 204 GLN 206 -0.89048 +204 LEU 204 VAL 207 -0.32164 +205 ALA 205 VAL 207 -0.58842 +206 SER 208 LYS 210 -1.05778 +207 SER 208 LEU 211 -0.47676 +208 GLN 209 LEU 211 -1.01806 +209 GLN 209 MET 212 -0.41695 +210 LYS 210 MET 212 -1.17541 +211 LYS 210 GLU 213 -0.51422 +212 LEU 211 GLU 213 -1.34923 +213 LEU 211 ILE 214 -0.82895 +214 MET 212 ILE 214 -1.50016 +215 MET 212 ALA 215 -0.60664 +216 GLU 213 ALA 215 -0.93555 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.39270 + 2 VAL 7 ASN 28 -0.52226 + 3 PRO 9 LYS 27 -0.38255 + 4 LEU 10 ALA 26 -0.41329 + 5 LEU 10 GLY 56 -0.30629 + 6 SER 11 ILE 25 -0.66246 + 7 SER 11 GLN 55 -0.90989 + 8 LEU 12 THR 23 -0.47431 + 9 LEU 12 LEU 54 -0.70707 + 10 GLY 13 THR 22 -0.47056 + 11 GLY 13 VAL 53 -0.56695 + 12 ILE 14 MET 21 -0.43548 + 13 GLU 15 VAL 20 -0.83630 + 14 THR 16 GLY 18 -1.00577 + 15 GLY 19 ARG 60 -0.61462 + 16 VAL 20 LYS 59 -0.41654 + 17 PRO 32 ILE 91 -0.35484 + 18 THR 33 ASP 90 -0.49869 + 19 LYS 34 PHE 89 -0.49390 + 20 HIS 35 THR 88 -0.45796 + 21 SER 36 VAL 87 -0.36613 + 22 PHE 39 ARG 219 -0.66221 + 23 SER 40 LEU 220 -0.38037 + 24 GLU 43 ASN 45 -0.82082 + 25 GLU 43 PRO 79 -0.50426 + 26 SER 47 ASP 73 -0.34274 + 27 ALA 48 LEU 72 -0.49468 + 28 VAL 49 THR 223 -0.75819 + 29 SER 50 PHE 70 -0.86206 + 30 ILE 51 GLN 69 -1.00147 + 31 HIS 52 GLY 68 -0.54585 + 32 VAL 53 SER 66 -0.76979 + 33 LEU 54 LYS 65 -0.52120 + 34 GLN 55 ASN 64 -0.30789 + 35 ARG 60 ALA 62 -0.91099 + 36 ALA 61 ASP 63 -1.00591 + 37 ILE 85 ALA 101 -0.36482 + 38 PHE 89 HIS 98 -0.39333 + 39 ASP 90 LEU 97 -0.59050 + 40 ILE 91 ILE 96 -0.46260 + 41 ASP 92 ASP 94 -0.82740 + 42 GLY 95 LYS 115 -0.32586 + 43 ILE 96 ILE 114 -0.36358 + 44 LEU 97 THR 113 -0.60418 + 45 HIS 98 ILE 112 -0.63651 + 46 VAL 99 LYS 111 -0.52603 + 47 SER 100 GLN 110 -0.55672 + 48 LYS 102 GLY 107 -0.41752 + 49 ASP 103 ASN 105 -0.78320 + 50 LYS 115 SER 117 -0.88430 + 51 LEU 120 GLU 124 -0.45939 + 52 ASN 121 ASP 123 -1.02674 + 53 ASN 121 GLU 124 -0.61157 + 54 GLU 122 GLU 124 -1.47709 + 55 GLU 122 ILE 125 -0.62903 + 56 ASP 123 ILE 125 -1.23687 + 57 ASP 123 GLN 126 -0.59528 + 58 GLU 124 GLN 126 -1.58230 + 59 GLU 124 LYS 127 -0.66577 + 60 ILE 125 LYS 127 -1.31882 + 61 ILE 125 MET 128 -0.35752 + 62 GLN 126 MET 128 -1.10998 + 63 GLN 126 VAL 129 -0.59346 + 64 LYS 127 VAL 129 -1.48073 + 65 LYS 127 ARG 130 -0.50277 + 66 MET 128 ARG 130 -0.81661 + 67 MET 128 ASP 131 -0.45929 + 68 VAL 129 ASP 131 -1.11339 + 69 VAL 129 ALA 132 -0.31086 + 70 ARG 130 ALA 132 -0.60132 + 71 ASP 131 GLU 133 -1.34546 + 72 ASP 131 ALA 134 -0.43507 + 73 ALA 132 ALA 134 -0.88034 + 74 ALA 132 ASN 135 -0.52362 + 75 GLU 133 ASN 135 -1.31462 + 76 ASN 135 GLU 137 -1.35034 + 77 ASN 135 ALA 138 -0.54259 + 78 ALA 136 ALA 138 -1.03222 + 79 ALA 136 ASP 139 -0.47068 + 80 GLU 137 ASP 139 -1.45413 + 81 GLU 137 ARG 140 -0.50489 + 82 ALA 138 ARG 140 -1.12283 + 83 ALA 138 LYS 141 -0.59652 + 84 ASP 139 LYS 141 -1.33716 + 85 ASP 139 PHE 142 -0.47517 + 86 ARG 140 PHE 142 -0.84370 + 87 ARG 140 GLU 143 -0.54514 + 88 LYS 141 GLU 143 -1.56891 + 89 LYS 141 GLU 144 -0.41626 + 90 PHE 142 GLU 144 -0.82079 + 91 PHE 142 LEU 145 -0.35281 + 92 GLU 143 LEU 145 -1.46589 + 93 GLU 143 VAL 146 -0.40552 + 94 GLU 144 VAL 146 -0.75470 + 95 GLU 144 GLN 147 -0.36873 + 96 LEU 145 GLN 147 -1.13292 + 97 LEU 145 THR 148 -0.42050 + 98 VAL 146 THR 148 -0.76436 + 99 VAL 146 ARG 149 -0.45685 +100 GLN 147 ARG 149 -1.16283 +101 GLN 147 ASN 150 -0.39578 +102 THR 148 ASN 150 -0.82065 +103 ARG 149 GLN 151 -1.33295 +104 ARG 149 GLY 152 -0.45125 +105 ASN 150 GLY 152 -1.02668 +106 ASN 150 ASP 153 -0.36253 +107 GLN 151 ASP 153 -1.11536 +108 GLN 151 HIS 154 -0.57459 +109 GLY 152 HIS 154 -1.69620 +110 GLY 152 LEU 155 -0.81113 +111 ASP 153 LEU 155 -1.38633 +112 ASP 153 LEU 156 -0.65944 +113 HIS 154 LEU 156 -1.20891 +114 HIS 154 HIS 157 -0.62784 +115 LEU 155 HIS 157 -1.09627 +116 LEU 155 SER 158 -0.51213 +117 LEU 156 SER 158 -0.91425 +118 LEU 156 THR 159 -0.47940 +119 HIS 157 THR 159 -0.92001 +120 SER 158 ARG 160 -0.57048 +121 SER 158 LYS 161 -0.39900 +122 THR 159 LYS 161 -1.32884 +123 THR 159 GLN 162 -0.36430 +124 ARG 160 GLN 162 -0.57944 +125 LYS 161 VAL 163 -1.23189 +126 LYS 161 GLU 164 -0.48862 +127 GLN 162 GLU 164 -1.01473 +128 GLN 162 GLU 165 -0.41431 +129 VAL 163 GLU 165 -1.29413 +130 VAL 163 ALA 166 -0.43973 +131 GLU 164 ALA 166 -1.14215 +132 ALA 166 ASP 168 -0.87714 +133 ALA 166 LYS 169 -0.42736 +134 GLY 167 LYS 169 -0.66483 +135 PRO 171 ASP 173 -1.30395 +136 PRO 171 ASP 174 -0.68682 +137 ALA 172 ASP 174 -1.38625 +138 ALA 172 LYS 175 -0.50320 +139 ASP 173 LYS 175 -0.88364 +140 ASP 174 THR 176 -0.81654 +141 ASP 174 ALA 177 -0.33708 +142 LYS 175 ALA 177 -0.93209 +143 LYS 175 ILE 178 -0.41673 +144 THR 176 ILE 178 -0.96069 +145 THR 176 GLU 179 -0.37313 +146 ALA 177 GLU 179 -0.98659 +147 ALA 177 SER 180 -0.49199 +148 ILE 178 SER 180 -1.34557 +149 ILE 178 ALA 181 -0.60440 +150 GLU 179 ALA 181 -1.16675 +151 GLU 179 LEU 182 -0.46046 +152 SER 180 LEU 182 -1.03504 +153 SER 180 THR 183 -0.42868 +154 ALA 181 THR 183 -1.08989 +155 ALA 181 ALA 184 -0.50025 +156 LEU 182 ALA 184 -1.17614 +157 LEU 182 LEU 185 -0.51545 +158 THR 183 LEU 185 -1.17336 +159 THR 183 GLU 186 -0.46777 +160 ALA 184 GLU 186 -1.19788 +161 ALA 184 THR 187 -0.66802 +162 LEU 185 THR 187 -1.48916 +163 LEU 185 ALA 188 -0.64043 +164 GLU 186 ALA 188 -1.18268 +165 GLU 186 LEU 189 -0.37438 +166 THR 187 LEU 189 -1.02991 +167 ALA 188 LYS 190 -0.65060 +168 ASP 193 ALA 195 -0.98899 +169 ASP 193 ALA 196 -0.39408 +170 LYS 194 ALA 196 -1.20965 +171 LYS 194 ILE 197 -0.60580 +172 ALA 195 ILE 197 -1.29382 +173 ALA 195 GLU 198 -0.82481 +174 ALA 196 GLU 198 -1.48306 +175 ALA 196 ALA 199 -0.57108 +176 ILE 197 ALA 199 -1.00507 +177 ILE 197 LYS 200 -0.53492 +178 GLU 198 LYS 200 -1.24027 +179 GLU 198 MET 201 -0.39337 +180 ALA 199 MET 201 -0.83679 +181 ALA 199 GLN 202 -0.38147 +182 LYS 200 GLN 202 -1.44514 +183 LYS 200 GLU 203 -0.52530 +184 MET 201 GLU 203 -1.23094 +185 MET 201 LEU 204 -0.59812 +186 GLN 202 LEU 204 -1.67795 +187 GLN 202 ALA 205 -0.86350 +188 GLU 203 ALA 205 -1.47367 +189 GLU 203 GLN 206 -0.38482 +190 LEU 204 GLN 206 -0.89048 +191 LEU 204 VAL 207 -0.32164 +192 ALA 205 VAL 207 -0.58842 +193 SER 208 LYS 210 -1.05778 +194 SER 208 LEU 211 -0.47676 +195 GLN 209 LEU 211 -1.01806 +196 GLN 209 MET 212 -0.41695 +197 LYS 210 MET 212 -1.17541 +198 LYS 210 GLU 213 -0.51422 +199 LEU 211 GLU 213 -1.34923 +200 LEU 211 ILE 214 -0.82895 +201 MET 212 ILE 214 -1.50016 +202 MET 212 ALA 215 -0.60664 +203 GLU 213 ALA 215 -0.93555 +Helix 1 121 133 +Helix 2 135 151 +Helix 3 152 160 +Helix 4 173 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 134 + helix 136 152 + helix 153 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.371832121968896 1 + roznica 0.371560746440471 1 + roznica 0.371290722899379 1 + roznica 0.371022246875431 1 + roznica 0.370755512959361 1 + roznica 0.370490714833760 1 + roznica 0.370228045218513 1 + roznica 0.369967695716523 1 + roznica 0.369709856579070 1 + roznica 0.369454716377857 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 THR 33 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 MET 128 ALA 132 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 ARG 140 GLU 144 +241 LYS 141 GLU 143 +242 LYS 141 GLU 144 +243 PHE 142 GLU 144 +244 PHE 142 LEU 145 +245 GLU 143 LEU 145 +246 GLU 143 VAL 146 +247 GLU 144 VAL 146 +248 GLU 144 GLN 147 +249 LEU 145 GLN 147 +250 LEU 145 THR 148 +251 LEU 145 ARG 149 +252 VAL 146 THR 148 +253 VAL 146 ARG 149 +254 VAL 146 ASN 150 +255 GLN 147 ARG 149 +256 GLN 147 ASN 150 +257 THR 148 ASN 150 +258 THR 148 GLN 151 +259 ARG 149 GLN 151 +260 ARG 149 GLY 152 +261 ASN 150 GLY 152 +262 ASN 150 ASP 153 +263 GLN 151 ASP 153 +264 GLN 151 HIS 154 +265 GLN 151 LEU 155 +266 GLY 152 HIS 154 +267 GLY 152 LEU 155 +268 GLY 152 LEU 156 +269 ASP 153 LEU 155 +270 ASP 153 LEU 156 +271 ASP 153 HIS 157 +272 HIS 154 LEU 156 +273 HIS 154 HIS 157 +274 HIS 154 SER 158 +275 LEU 155 HIS 157 +276 LEU 155 SER 158 +277 LEU 155 THR 159 +278 LEU 156 SER 158 +279 LEU 156 THR 159 +280 HIS 157 THR 159 +281 HIS 157 ARG 160 +282 SER 158 ARG 160 +283 SER 158 LYS 161 +284 SER 158 GLN 162 +285 THR 159 LYS 161 +286 THR 159 GLN 162 +287 ARG 160 GLN 162 +288 ARG 160 VAL 163 +289 LYS 161 VAL 163 +290 LYS 161 GLU 164 +291 GLN 162 GLU 164 +292 GLN 162 GLU 165 +293 VAL 163 GLU 165 +294 VAL 163 ALA 166 +295 GLU 164 ALA 166 +296 GLU 165 GLY 167 +297 ALA 166 ASP 168 +298 ALA 166 LYS 169 +299 GLY 167 LYS 169 +300 ASP 168 LEU 170 +301 LEU 170 ALA 172 +302 LEU 170 ASP 173 +303 LEU 170 ASP 174 +304 PRO 171 ASP 173 +305 PRO 171 ASP 174 +306 PRO 171 LYS 175 +307 ALA 172 ASP 174 +308 ALA 172 LYS 175 +309 ASP 173 LYS 175 +310 ASP 173 THR 176 +311 ASP 174 THR 176 +312 ASP 174 ALA 177 +313 LYS 175 ALA 177 +314 LYS 175 ILE 178 +315 THR 176 ILE 178 +316 THR 176 GLU 179 +317 ALA 177 GLU 179 +318 ALA 177 SER 180 +319 ALA 177 ALA 181 +320 ILE 178 SER 180 +321 ILE 178 ALA 181 +322 ILE 178 LEU 182 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 ALA 181 THR 183 +328 ALA 181 ALA 184 +329 ALA 181 LEU 185 +330 LEU 182 ALA 184 +331 LEU 182 LEU 185 +332 THR 183 LEU 185 +333 THR 183 GLU 186 +334 THR 183 THR 187 +335 ALA 184 GLU 186 +336 ALA 184 THR 187 +337 ALA 184 ALA 188 +338 LEU 185 THR 187 +339 LEU 185 ALA 188 +340 GLU 186 ALA 188 +341 GLU 186 LEU 189 +342 THR 187 LEU 189 +343 THR 187 LYS 190 +344 ALA 188 LYS 190 +345 LEU 189 GLY 191 +346 GLY 191 ASP 193 +347 GLU 192 LYS 194 +348 ASP 193 ALA 195 +349 ASP 193 ALA 196 +350 LYS 194 ALA 196 +351 LYS 194 ILE 197 +352 LYS 194 GLU 198 +353 ALA 195 ILE 197 +354 ALA 195 GLU 198 +355 ALA 195 ALA 199 +356 ALA 196 GLU 198 +357 ALA 196 ALA 199 +358 ALA 196 LYS 200 +359 ILE 197 ALA 199 +360 ILE 197 LYS 200 +361 ILE 197 MET 201 +362 GLU 198 LYS 200 +363 GLU 198 MET 201 +364 ALA 199 MET 201 +365 ALA 199 GLN 202 +366 LYS 200 GLN 202 +367 LYS 200 GLU 203 +368 MET 201 GLU 203 +369 MET 201 LEU 204 +370 MET 201 ALA 205 +371 GLN 202 LEU 204 +372 GLN 202 ALA 205 +373 GLN 202 GLN 206 +374 GLU 203 ALA 205 +375 GLU 203 GLN 206 +376 LEU 204 GLN 206 +377 LEU 204 VAL 207 +378 ALA 205 VAL 207 +379 GLN 206 SER 208 +380 VAL 207 GLN 209 +381 SER 208 LYS 210 +382 SER 208 LEU 211 +383 GLN 209 LEU 211 +384 GLN 209 MET 212 +385 LYS 210 MET 212 +386 LYS 210 GLU 213 +387 LYS 210 ILE 214 +388 LEU 211 GLU 213 +389 LEU 211 ILE 214 +390 LEU 211 ALA 215 +391 MET 212 ILE 214 +392 MET 212 ALA 215 +393 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.368142969578 + VDW energy between peptide-group centers: -391.639110068297 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.39116 + 2 VAL 7 ASN 28 -0.51815 + 3 VAL 7 THR 29 -0.51461 + 4 PRO 9 LYS 27 -0.38231 + 5 LEU 10 ALA 26 -0.41426 + 6 LEU 10 GLN 55 -0.49598 + 7 LEU 10 GLY 56 -0.30458 + 8 SER 11 ILE 25 -0.65996 + 9 SER 11 GLN 55 -0.91560 + 10 LEU 12 THR 23 -0.47402 + 11 LEU 12 LEU 24 -0.37517 + 12 LEU 12 LEU 54 -0.71172 + 13 GLY 13 MET 21 -0.36622 + 14 GLY 13 THR 22 -0.46842 + 15 GLY 13 VAL 53 -0.57086 + 16 ILE 14 MET 21 -0.43235 + 17 GLU 15 GLY 19 -0.38434 + 18 GLU 15 VAL 20 -0.84252 + 19 THR 16 GLY 18 -0.99684 + 20 GLY 19 ARG 60 -0.61320 + 21 VAL 20 LYS 59 -0.41447 + 22 VAL 20 ARG 60 -0.53876 + 23 PRO 32 ILE 91 -0.35683 + 24 THR 33 ASP 90 -0.50004 + 25 LYS 34 THR 88 -0.30143 + 26 LYS 34 PHE 89 -0.49711 + 27 HIS 35 THR 88 -0.46122 + 28 SER 36 VAL 87 -0.36436 + 29 PHE 39 ARG 219 -0.65581 + 30 SER 40 LEU 220 -0.37996 + 31 THR 41 LEU 220 -0.34728 + 32 GLU 43 ASN 45 -0.82896 + 33 GLU 43 PRO 79 -0.48653 + 34 SER 47 ASP 73 -0.34462 + 35 SER 47 GLY 74 -0.33816 + 36 ALA 48 LEU 72 -0.49278 + 37 VAL 49 THR 223 -0.76183 + 38 SER 50 PHE 70 -0.86585 + 39 ILE 51 GLN 69 -1.00058 + 40 HIS 52 GLY 68 -0.54321 + 41 VAL 53 SER 66 -0.75925 + 42 LEU 54 ASN 64 -0.32527 + 43 LEU 54 LYS 65 -0.51992 + 44 GLN 55 ASN 64 -0.31001 + 45 ARG 60 ALA 62 -0.91469 + 46 ALA 61 ASP 63 -1.00785 + 47 ILE 85 ALA 101 -0.36335 + 48 GLU 86 ALA 101 -0.33365 + 49 PHE 89 HIS 98 -0.39235 + 50 ASP 90 LEU 97 -0.58886 + 51 ILE 91 GLY 95 -0.43627 + 52 ILE 91 ILE 96 -0.46240 + 53 ASP 92 ASP 94 -0.82339 + 54 GLY 95 LYS 115 -0.33012 + 55 ILE 96 ILE 114 -0.36452 + 56 LEU 97 THR 113 -0.60341 + 57 HIS 98 ILE 112 -0.64081 + 58 VAL 99 LYS 111 -0.52792 + 59 SER 100 GLU 109 -0.33740 + 60 SER 100 GLN 110 -0.55549 + 61 LYS 102 GLY 107 -0.41271 + 62 ASP 103 ASN 105 -0.78184 + 63 LYS 115 SER 117 -0.87988 + 64 LEU 120 GLU 124 -0.45402 + 65 ASN 121 ASP 123 -1.02171 + 66 ASN 121 GLU 124 -0.59432 + 67 GLU 122 GLU 124 -1.42285 + 68 GLU 122 ILE 125 -0.62725 + 69 ASP 123 ILE 125 -1.26822 + 70 ASP 123 GLN 126 -0.60679 + 71 GLU 124 GLN 126 -1.61362 + 72 GLU 124 LYS 127 -0.66601 + 73 ILE 125 LYS 127 -1.28490 + 74 ILE 125 MET 128 -0.35413 + 75 GLN 126 MET 128 -1.08278 + 76 GLN 126 VAL 129 -0.58347 + 77 LYS 127 VAL 129 -1.50390 + 78 LYS 127 ARG 130 -0.50812 + 79 MET 128 ARG 130 -0.82125 + 80 MET 128 ASP 131 -0.46100 + 81 VAL 129 ASP 131 -1.11767 + 82 VAL 129 ALA 132 -0.31533 + 83 ARG 130 ALA 132 -0.61203 + 84 ARG 130 GLU 133 -0.30307 + 85 ASP 131 GLU 133 -1.37190 + 86 ASP 131 ALA 134 -0.43739 + 87 ALA 132 ALA 134 -0.88147 + 88 ALA 132 ASN 135 -0.50804 + 89 GLU 133 ASN 135 -1.25542 + 90 ASN 135 GLU 137 -1.38350 + 91 ASN 135 ALA 138 -0.55056 + 92 ALA 136 ALA 138 -1.02401 + 93 ALA 136 ASP 139 -0.46530 + 94 GLU 137 ASP 139 -1.40495 + 95 GLU 137 ARG 140 -0.49456 + 96 ALA 138 ARG 140 -1.12959 + 97 ALA 138 LYS 141 -0.59835 + 98 ASP 139 LYS 141 -1.34168 + 99 ASP 139 PHE 142 -0.48819 +100 ARG 140 PHE 142 -0.86779 +101 ARG 140 GLU 143 -0.55248 +102 LYS 141 GLU 143 -1.57430 +103 LYS 141 GLU 144 -0.41460 +104 PHE 142 GLU 144 -0.81370 +105 PHE 142 LEU 145 -0.34818 +106 GLU 143 LEU 145 -1.43260 +107 GLU 143 VAL 146 -0.40099 +108 GLU 144 VAL 146 -0.75890 +109 GLU 144 GLN 147 -0.36888 +110 LEU 145 GLN 147 -1.12651 +111 LEU 145 THR 148 -0.42318 +112 VAL 146 THR 148 -0.76875 +113 VAL 146 ARG 149 -0.45980 +114 GLN 147 ARG 149 -1.16224 +115 GLN 147 ASN 150 -0.39675 +116 THR 148 ASN 150 -0.82252 +117 ARG 149 GLN 151 -1.30050 +118 ARG 149 GLY 152 -0.44641 +119 ASN 150 GLY 152 -1.02141 +120 ASN 150 ASP 153 -0.36461 +121 GLN 151 ASP 153 -1.12947 +122 GLN 151 HIS 154 -0.57727 +123 GLY 152 HIS 154 -1.67854 +124 GLY 152 LEU 155 -0.80965 +125 ASP 153 LEU 155 -1.37737 +126 ASP 153 LEU 156 -0.66034 +127 HIS 154 LEU 156 -1.21479 +128 HIS 154 HIS 157 -0.63072 +129 LEU 155 HIS 157 -1.09502 +130 LEU 155 SER 158 -0.51252 +131 LEU 156 SER 158 -0.91251 +132 LEU 156 THR 159 -0.47278 +133 HIS 157 THR 159 -0.91287 +134 SER 158 ARG 160 -0.57779 +135 SER 158 LYS 161 -0.40613 +136 THR 159 LYS 161 -1.34961 +137 THR 159 GLN 162 -0.36673 +138 ARG 160 GLN 162 -0.57921 +139 LYS 161 VAL 163 -1.20634 +140 LYS 161 GLU 164 -0.48718 +141 GLN 162 GLU 164 -1.03340 +142 GLN 162 GLU 165 -0.42249 +143 VAL 163 GLU 165 -1.31631 +144 VAL 163 ALA 166 -0.44243 +145 GLU 164 ALA 166 -1.12190 +146 ALA 166 ASP 168 -0.87725 +147 ALA 166 LYS 169 -0.42549 +148 GLY 167 LYS 169 -0.65931 +149 PRO 171 ASP 173 -1.30182 +150 PRO 171 ASP 174 -0.68989 +151 ALA 172 ASP 174 -1.39463 +152 ALA 172 LYS 175 -0.50652 +153 ASP 173 LYS 175 -0.89063 +154 ASP 174 THR 176 -0.80968 +155 ASP 174 ALA 177 -0.33952 +156 LYS 175 ALA 177 -0.94713 +157 LYS 175 ILE 178 -0.41947 +158 THR 176 ILE 178 -0.96233 +159 THR 176 GLU 179 -0.37117 +160 ALA 177 GLU 179 -0.97837 +161 ALA 177 SER 180 -0.48156 +162 ILE 178 SER 180 -1.32251 +163 ILE 178 ALA 181 -0.59722 +164 GLU 179 ALA 181 -1.16942 +165 GLU 179 LEU 182 -0.46212 +166 SER 180 LEU 182 -1.03690 +167 SER 180 THR 183 -0.43258 +168 ALA 181 THR 183 -1.09472 +169 ALA 181 ALA 184 -0.50236 +170 LEU 182 ALA 184 -1.17261 +171 LEU 182 LEU 185 -0.51598 +172 THR 183 LEU 185 -1.17009 +173 THR 183 GLU 186 -0.47121 +174 ALA 184 GLU 186 -1.20777 +175 ALA 184 THR 187 -0.67163 +176 LEU 185 THR 187 -1.49160 +177 LEU 185 ALA 188 -0.64208 +178 GLU 186 ALA 188 -1.18248 +179 GLU 186 LEU 189 -0.37539 +180 THR 187 LEU 189 -1.04031 +181 ALA 188 LYS 190 -0.64893 +182 ASP 193 ALA 195 -0.98487 +183 ASP 193 ALA 196 -0.39394 +184 LYS 194 ALA 196 -1.22155 +185 LYS 194 ILE 197 -0.60652 +186 ALA 195 ILE 197 -1.28489 +187 ALA 195 GLU 198 -0.82584 +188 ALA 196 GLU 198 -1.49617 +189 ALA 196 ALA 199 -0.57725 +190 ILE 197 ALA 199 -1.01320 +191 ILE 197 LYS 200 -0.53981 +192 GLU 198 LYS 200 -1.25102 +193 GLU 198 MET 201 -0.39624 +194 ALA 199 MET 201 -0.84164 +195 ALA 199 GLN 202 -0.38067 +196 LYS 200 GLN 202 -1.44017 +197 LYS 200 GLU 203 -0.52298 +198 MET 201 GLU 203 -1.22558 +199 MET 201 LEU 204 -0.59619 +200 GLN 202 LEU 204 -1.68815 +201 GLN 202 ALA 205 -0.86157 +202 GLU 203 ALA 205 -1.46754 +203 GLU 203 GLN 206 -0.38401 +204 LEU 204 GLN 206 -0.89459 +205 LEU 204 VAL 207 -0.31899 +206 ALA 205 VAL 207 -0.58184 +207 SER 208 LYS 210 -1.06550 +208 SER 208 LEU 211 -0.48377 +209 GLN 209 LEU 211 -1.02302 +210 GLN 209 MET 212 -0.41896 +211 LYS 210 MET 212 -1.17484 +212 LYS 210 GLU 213 -0.51038 +213 LEU 211 GLU 213 -1.33111 +214 LEU 211 ILE 214 -0.82991 +215 MET 212 ILE 214 -1.50913 +216 MET 212 ALA 215 -0.61001 +217 GLU 213 ALA 215 -0.94288 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.39116 + 2 VAL 7 ASN 28 -0.51815 + 3 PRO 9 LYS 27 -0.38231 + 4 LEU 10 ALA 26 -0.41426 + 5 LEU 10 GLY 56 -0.30458 + 6 SER 11 ILE 25 -0.65996 + 7 SER 11 GLN 55 -0.91560 + 8 LEU 12 THR 23 -0.47402 + 9 LEU 12 LEU 54 -0.71172 + 10 GLY 13 THR 22 -0.46842 + 11 GLY 13 VAL 53 -0.57086 + 12 ILE 14 MET 21 -0.43235 + 13 GLU 15 VAL 20 -0.84252 + 14 THR 16 GLY 18 -0.99684 + 15 GLY 19 ARG 60 -0.61320 + 16 VAL 20 LYS 59 -0.41447 + 17 PRO 32 ILE 91 -0.35683 + 18 THR 33 ASP 90 -0.50004 + 19 LYS 34 PHE 89 -0.49711 + 20 HIS 35 THR 88 -0.46122 + 21 SER 36 VAL 87 -0.36436 + 22 PHE 39 ARG 219 -0.65581 + 23 SER 40 LEU 220 -0.37996 + 24 GLU 43 ASN 45 -0.82896 + 25 GLU 43 PRO 79 -0.48653 + 26 SER 47 ASP 73 -0.34462 + 27 ALA 48 LEU 72 -0.49278 + 28 VAL 49 THR 223 -0.76183 + 29 SER 50 PHE 70 -0.86585 + 30 ILE 51 GLN 69 -1.00058 + 31 HIS 52 GLY 68 -0.54321 + 32 VAL 53 SER 66 -0.75925 + 33 LEU 54 LYS 65 -0.51992 + 34 GLN 55 ASN 64 -0.31001 + 35 ARG 60 ALA 62 -0.91469 + 36 ALA 61 ASP 63 -1.00785 + 37 ILE 85 ALA 101 -0.36335 + 38 PHE 89 HIS 98 -0.39235 + 39 ASP 90 LEU 97 -0.58886 + 40 ILE 91 ILE 96 -0.46240 + 41 ASP 92 ASP 94 -0.82339 + 42 GLY 95 LYS 115 -0.33012 + 43 ILE 96 ILE 114 -0.36452 + 44 LEU 97 THR 113 -0.60341 + 45 HIS 98 ILE 112 -0.64081 + 46 VAL 99 LYS 111 -0.52792 + 47 SER 100 GLN 110 -0.55549 + 48 LYS 102 GLY 107 -0.41271 + 49 ASP 103 ASN 105 -0.78184 + 50 LYS 115 SER 117 -0.87988 + 51 LEU 120 GLU 124 -0.45402 + 52 ASN 121 ASP 123 -1.02171 + 53 ASN 121 GLU 124 -0.59432 + 54 GLU 122 GLU 124 -1.42285 + 55 GLU 122 ILE 125 -0.62725 + 56 ASP 123 ILE 125 -1.26822 + 57 ASP 123 GLN 126 -0.60679 + 58 GLU 124 GLN 126 -1.61362 + 59 GLU 124 LYS 127 -0.66601 + 60 ILE 125 LYS 127 -1.28490 + 61 ILE 125 MET 128 -0.35413 + 62 GLN 126 MET 128 -1.08278 + 63 GLN 126 VAL 129 -0.58347 + 64 LYS 127 VAL 129 -1.50390 + 65 LYS 127 ARG 130 -0.50812 + 66 MET 128 ARG 130 -0.82125 + 67 MET 128 ASP 131 -0.46100 + 68 VAL 129 ASP 131 -1.11767 + 69 VAL 129 ALA 132 -0.31533 + 70 ARG 130 ALA 132 -0.61203 + 71 ARG 130 GLU 133 -0.30307 + 72 ASP 131 GLU 133 -1.37190 + 73 ASP 131 ALA 134 -0.43739 + 74 ALA 132 ALA 134 -0.88147 + 75 ALA 132 ASN 135 -0.50804 + 76 GLU 133 ASN 135 -1.25542 + 77 ASN 135 GLU 137 -1.38350 + 78 ASN 135 ALA 138 -0.55056 + 79 ALA 136 ALA 138 -1.02401 + 80 ALA 136 ASP 139 -0.46530 + 81 GLU 137 ASP 139 -1.40495 + 82 GLU 137 ARG 140 -0.49456 + 83 ALA 138 ARG 140 -1.12959 + 84 ALA 138 LYS 141 -0.59835 + 85 ASP 139 LYS 141 -1.34168 + 86 ASP 139 PHE 142 -0.48819 + 87 ARG 140 PHE 142 -0.86779 + 88 ARG 140 GLU 143 -0.55248 + 89 LYS 141 GLU 143 -1.57430 + 90 LYS 141 GLU 144 -0.41460 + 91 PHE 142 GLU 144 -0.81370 + 92 PHE 142 LEU 145 -0.34818 + 93 GLU 143 LEU 145 -1.43260 + 94 GLU 143 VAL 146 -0.40099 + 95 GLU 144 VAL 146 -0.75890 + 96 GLU 144 GLN 147 -0.36888 + 97 LEU 145 GLN 147 -1.12651 + 98 LEU 145 THR 148 -0.42318 + 99 VAL 146 THR 148 -0.76875 +100 VAL 146 ARG 149 -0.45980 +101 GLN 147 ARG 149 -1.16224 +102 GLN 147 ASN 150 -0.39675 +103 THR 148 ASN 150 -0.82252 +104 ARG 149 GLN 151 -1.30050 +105 ARG 149 GLY 152 -0.44641 +106 ASN 150 GLY 152 -1.02141 +107 ASN 150 ASP 153 -0.36461 +108 GLN 151 ASP 153 -1.12947 +109 GLN 151 HIS 154 -0.57727 +110 GLY 152 HIS 154 -1.67854 +111 GLY 152 LEU 155 -0.80965 +112 ASP 153 LEU 155 -1.37737 +113 ASP 153 LEU 156 -0.66034 +114 HIS 154 LEU 156 -1.21479 +115 HIS 154 HIS 157 -0.63072 +116 LEU 155 HIS 157 -1.09502 +117 LEU 155 SER 158 -0.51252 +118 LEU 156 SER 158 -0.91251 +119 LEU 156 THR 159 -0.47278 +120 HIS 157 THR 159 -0.91287 +121 SER 158 ARG 160 -0.57779 +122 SER 158 LYS 161 -0.40613 +123 THR 159 LYS 161 -1.34961 +124 THR 159 GLN 162 -0.36673 +125 ARG 160 GLN 162 -0.57921 +126 LYS 161 VAL 163 -1.20634 +127 LYS 161 GLU 164 -0.48718 +128 GLN 162 GLU 164 -1.03340 +129 GLN 162 GLU 165 -0.42249 +130 VAL 163 GLU 165 -1.31631 +131 VAL 163 ALA 166 -0.44243 +132 GLU 164 ALA 166 -1.12190 +133 ALA 166 ASP 168 -0.87725 +134 ALA 166 LYS 169 -0.42549 +135 GLY 167 LYS 169 -0.65931 +136 PRO 171 ASP 173 -1.30182 +137 PRO 171 ASP 174 -0.68989 +138 ALA 172 ASP 174 -1.39463 +139 ALA 172 LYS 175 -0.50652 +140 ASP 173 LYS 175 -0.89063 +141 ASP 174 THR 176 -0.80968 +142 ASP 174 ALA 177 -0.33952 +143 LYS 175 ALA 177 -0.94713 +144 LYS 175 ILE 178 -0.41947 +145 THR 176 ILE 178 -0.96233 +146 THR 176 GLU 179 -0.37117 +147 ALA 177 GLU 179 -0.97837 +148 ALA 177 SER 180 -0.48156 +149 ILE 178 SER 180 -1.32251 +150 ILE 178 ALA 181 -0.59722 +151 GLU 179 ALA 181 -1.16942 +152 GLU 179 LEU 182 -0.46212 +153 SER 180 LEU 182 -1.03690 +154 SER 180 THR 183 -0.43258 +155 ALA 181 THR 183 -1.09472 +156 ALA 181 ALA 184 -0.50236 +157 LEU 182 ALA 184 -1.17261 +158 LEU 182 LEU 185 -0.51598 +159 THR 183 LEU 185 -1.17009 +160 THR 183 GLU 186 -0.47121 +161 ALA 184 GLU 186 -1.20777 +162 ALA 184 THR 187 -0.67163 +163 LEU 185 THR 187 -1.49160 +164 LEU 185 ALA 188 -0.64208 +165 GLU 186 ALA 188 -1.18248 +166 GLU 186 LEU 189 -0.37539 +167 THR 187 LEU 189 -1.04031 +168 ALA 188 LYS 190 -0.64893 +169 ASP 193 ALA 195 -0.98487 +170 ASP 193 ALA 196 -0.39394 +171 LYS 194 ALA 196 -1.22155 +172 LYS 194 ILE 197 -0.60652 +173 ALA 195 ILE 197 -1.28489 +174 ALA 195 GLU 198 -0.82584 +175 ALA 196 GLU 198 -1.49617 +176 ALA 196 ALA 199 -0.57725 +177 ILE 197 ALA 199 -1.01320 +178 ILE 197 LYS 200 -0.53981 +179 GLU 198 LYS 200 -1.25102 +180 GLU 198 MET 201 -0.39624 +181 ALA 199 MET 201 -0.84164 +182 ALA 199 GLN 202 -0.38067 +183 LYS 200 GLN 202 -1.44017 +184 LYS 200 GLU 203 -0.52298 +185 MET 201 GLU 203 -1.22558 +186 MET 201 LEU 204 -0.59619 +187 GLN 202 LEU 204 -1.68815 +188 GLN 202 ALA 205 -0.86157 +189 GLU 203 ALA 205 -1.46754 +190 GLU 203 GLN 206 -0.38401 +191 LEU 204 GLN 206 -0.89459 +192 LEU 204 VAL 207 -0.31899 +193 ALA 205 VAL 207 -0.58184 +194 SER 208 LYS 210 -1.06550 +195 SER 208 LEU 211 -0.48377 +196 GLN 209 LEU 211 -1.02302 +197 GLN 209 MET 212 -0.41896 +198 LYS 210 MET 212 -1.17484 +199 LYS 210 GLU 213 -0.51038 +200 LEU 211 GLU 213 -1.33111 +201 LEU 211 ILE 214 -0.82991 +202 MET 212 ILE 214 -1.50913 +203 MET 212 ALA 215 -0.61001 +204 GLU 213 ALA 215 -0.94288 +Helix 1 121 135 +Helix 2 136 151 +Helix 3 152 160 +Helix 4 173 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 152 + helix 153 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.369202391897577 1 + roznica 0.368953137163536 1 + roznica 0.368707133284114 1 + roznica 0.368464557829324 1 + roznica 0.368225584300438 1 + roznica 0.367990381596693 1 + roznica 0.367759113502535 1 + roznica 0.367531938205762 1 + roznica 0.367309007850386 1 + roznica 0.367090468154404 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 THR 33 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ASN 218 + 75 PHE 39 PRO 83 + 76 PHE 39 GLN 84 + 77 PHE 39 ASN 218 + 78 PHE 39 ARG 219 + 79 PHE 39 LEU 220 + 80 SER 40 ARG 80 + 81 SER 40 GLY 81 + 82 SER 40 MET 82 + 83 SER 40 PRO 83 + 84 SER 40 ARG 219 + 85 SER 40 LEU 220 + 86 THR 41 ARG 80 + 87 THR 41 LEU 220 + 88 THR 41 LEU 221 + 89 ALA 42 ARG 80 + 90 GLU 43 ASN 45 + 91 GLU 43 PRO 79 + 92 ASP 44 GLN 46 + 93 ASP 44 PRO 77 + 94 ASP 44 ALA 78 + 95 ASP 44 PRO 79 + 96 ASN 45 SER 47 + 97 ASN 45 PRO 77 + 98 GLN 46 ALA 48 + 99 SER 47 ASP 73 +100 SER 47 GLY 74 +101 ALA 48 ASN 71 +102 ALA 48 LEU 72 +103 ALA 48 ASP 73 +104 ALA 48 THR 223 +105 VAL 49 PHE 70 +106 VAL 49 ASN 71 +107 VAL 49 LEU 222 +108 VAL 49 THR 223 +109 SER 50 GLN 69 +110 SER 50 PHE 70 +111 SER 50 ASN 71 +112 ILE 51 GLY 68 +113 ILE 51 GLN 69 +114 ILE 51 PHE 70 +115 HIS 52 SER 66 +116 HIS 52 LEU 67 +117 HIS 52 GLY 68 +118 HIS 52 GLN 69 +119 VAL 53 LYS 65 +120 VAL 53 SER 66 +121 VAL 53 LEU 67 +122 LEU 54 ASN 64 +123 LEU 54 LYS 65 +124 LEU 54 SER 66 +125 GLN 55 ASN 64 +126 GLY 56 ARG 58 +127 GLU 57 LYS 59 +128 ARG 58 ARG 60 +129 LYS 59 ALA 61 +130 ARG 60 ALA 62 +131 ARG 60 ASP 63 +132 ALA 61 ASP 63 +133 ALA 62 ASN 64 +134 LYS 65 LEU 67 +135 SER 66 GLY 68 +136 ILE 75 PRO 77 +137 ALA 78 ARG 80 +138 PRO 79 GLY 81 +139 ARG 80 MET 82 +140 GLY 81 PRO 83 +141 ILE 85 ALA 101 +142 ILE 85 LYS 102 +143 GLU 86 SER 100 +144 GLU 86 ALA 101 +145 VAL 87 VAL 99 +146 VAL 87 SER 100 +147 THR 88 HIS 98 +148 THR 88 VAL 99 +149 PHE 89 LEU 97 +150 PHE 89 HIS 98 +151 ASP 90 ILE 96 +152 ASP 90 LEU 97 +153 ILE 91 ALA 93 +154 ILE 91 ASP 94 +155 ILE 91 GLY 95 +156 ILE 91 ILE 96 +157 ILE 91 LEU 97 +158 ASP 92 ASP 94 +159 ASP 92 GLY 95 +160 ALA 93 GLY 95 +161 ASP 94 ILE 96 +162 GLY 95 LYS 115 +163 ILE 96 THR 113 +164 ILE 96 ILE 114 +165 ILE 96 LYS 115 +166 LEU 97 ILE 112 +167 LEU 97 THR 113 +168 HIS 98 LYS 111 +169 HIS 98 ILE 112 +170 HIS 98 THR 113 +171 VAL 99 GLN 110 +172 VAL 99 LYS 111 +173 SER 100 GLU 109 +174 SER 100 GLN 110 +175 ALA 101 LYS 108 +176 ALA 101 GLU 109 +177 LYS 102 LYS 104 +178 LYS 102 SER 106 +179 LYS 102 GLY 107 +180 LYS 102 LYS 108 +181 ASP 103 ASN 105 +182 ASP 103 SER 106 +183 LYS 104 SER 106 +184 ASN 105 GLY 107 +185 ILE 114 ALA 116 +186 LYS 115 SER 117 +187 ALA 116 SER 118 +188 LEU 120 GLU 122 +189 LEU 120 ASP 123 +190 LEU 120 GLU 124 +191 ASN 121 ASP 123 +192 ASN 121 GLU 124 +193 ASN 121 ILE 125 +194 GLU 122 GLU 124 +195 GLU 122 ILE 125 +196 GLU 122 GLN 126 +197 ASP 123 ILE 125 +198 ASP 123 GLN 126 +199 ASP 123 LYS 127 +200 GLU 124 GLN 126 +201 GLU 124 LYS 127 +202 ILE 125 LYS 127 +203 ILE 125 MET 128 +204 GLN 126 MET 128 +205 GLN 126 VAL 129 +206 GLN 126 ARG 130 +207 LYS 127 VAL 129 +208 LYS 127 ARG 130 +209 LYS 127 ASP 131 +210 MET 128 ARG 130 +211 MET 128 ASP 131 +212 MET 128 ALA 132 +213 VAL 129 ASP 131 +214 VAL 129 ALA 132 +215 ARG 130 ALA 132 +216 ARG 130 GLU 133 +217 ASP 131 GLU 133 +218 ASP 131 ALA 134 +219 ASP 131 ASN 135 +220 ALA 132 ALA 134 +221 ALA 132 ASN 135 +222 GLU 133 ASN 135 +223 ALA 134 ALA 136 +224 ASN 135 GLU 137 +225 ASN 135 ALA 138 +226 ASN 135 ASP 139 +227 ALA 136 ALA 138 +228 ALA 136 ASP 139 +229 GLU 137 ASP 139 +230 GLU 137 ARG 140 +231 GLU 137 LYS 141 +232 ALA 138 ARG 140 +233 ALA 138 LYS 141 +234 ALA 138 PHE 142 +235 ASP 139 LYS 141 +236 ASP 139 PHE 142 +237 ASP 139 GLU 143 +238 ARG 140 PHE 142 +239 ARG 140 GLU 143 +240 LYS 141 GLU 143 +241 LYS 141 GLU 144 +242 PHE 142 GLU 144 +243 PHE 142 LEU 145 +244 GLU 143 LEU 145 +245 GLU 143 VAL 146 +246 GLU 144 VAL 146 +247 GLU 144 GLN 147 +248 LEU 145 GLN 147 +249 LEU 145 THR 148 +250 LEU 145 ARG 149 +251 VAL 146 THR 148 +252 VAL 146 ARG 149 +253 VAL 146 ASN 150 +254 GLN 147 ARG 149 +255 GLN 147 ASN 150 +256 THR 148 ASN 150 +257 THR 148 GLN 151 +258 ARG 149 GLN 151 +259 ARG 149 GLY 152 +260 ASN 150 GLY 152 +261 ASN 150 ASP 153 +262 GLN 151 ASP 153 +263 GLN 151 HIS 154 +264 GLN 151 LEU 155 +265 GLY 152 HIS 154 +266 GLY 152 LEU 155 +267 GLY 152 LEU 156 +268 ASP 153 LEU 155 +269 ASP 153 LEU 156 +270 ASP 153 HIS 157 +271 HIS 154 LEU 156 +272 HIS 154 HIS 157 +273 HIS 154 SER 158 +274 LEU 155 HIS 157 +275 LEU 155 SER 158 +276 LEU 155 THR 159 +277 LEU 156 SER 158 +278 LEU 156 THR 159 +279 HIS 157 THR 159 +280 HIS 157 ARG 160 +281 SER 158 ARG 160 +282 SER 158 LYS 161 +283 SER 158 GLN 162 +284 THR 159 LYS 161 +285 THR 159 GLN 162 +286 ARG 160 GLN 162 +287 ARG 160 VAL 163 +288 LYS 161 VAL 163 +289 LYS 161 GLU 164 +290 GLN 162 GLU 164 +291 GLN 162 GLU 165 +292 VAL 163 GLU 165 +293 VAL 163 ALA 166 +294 GLU 164 ALA 166 +295 GLU 165 GLY 167 +296 ALA 166 ASP 168 +297 ALA 166 LYS 169 +298 GLY 167 LYS 169 +299 ASP 168 LEU 170 +300 LEU 170 ALA 172 +301 LEU 170 ASP 173 +302 LEU 170 ASP 174 +303 PRO 171 ASP 173 +304 PRO 171 ASP 174 +305 PRO 171 LYS 175 +306 ALA 172 ASP 174 +307 ALA 172 LYS 175 +308 ASP 173 LYS 175 +309 ASP 173 THR 176 +310 ASP 174 THR 176 +311 ASP 174 ALA 177 +312 LYS 175 ALA 177 +313 LYS 175 ILE 178 +314 THR 176 ILE 178 +315 THR 176 GLU 179 +316 ALA 177 GLU 179 +317 ALA 177 SER 180 +318 ALA 177 ALA 181 +319 ILE 178 SER 180 +320 ILE 178 ALA 181 +321 ILE 178 LEU 182 +322 GLU 179 ALA 181 +323 GLU 179 LEU 182 +324 SER 180 LEU 182 +325 SER 180 THR 183 +326 ALA 181 THR 183 +327 ALA 181 ALA 184 +328 ALA 181 LEU 185 +329 LEU 182 ALA 184 +330 LEU 182 LEU 185 +331 THR 183 LEU 185 +332 THR 183 GLU 186 +333 THR 183 THR 187 +334 ALA 184 GLU 186 +335 ALA 184 THR 187 +336 ALA 184 ALA 188 +337 LEU 185 THR 187 +338 LEU 185 ALA 188 +339 GLU 186 ALA 188 +340 GLU 186 LEU 189 +341 THR 187 LEU 189 +342 THR 187 LYS 190 +343 ALA 188 LYS 190 +344 LEU 189 GLY 191 +345 GLY 191 ASP 193 +346 GLU 192 LYS 194 +347 ASP 193 ALA 195 +348 ASP 193 ALA 196 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 195 ALA 199 +355 ALA 196 GLU 198 +356 ALA 196 ALA 199 +357 ALA 196 LYS 200 +358 ILE 197 ALA 199 +359 ILE 197 LYS 200 +360 ILE 197 MET 201 +361 GLU 198 LYS 200 +362 GLU 198 MET 201 +363 ALA 199 MET 201 +364 ALA 199 GLN 202 +365 LYS 200 GLN 202 +366 LYS 200 GLU 203 +367 MET 201 GLU 203 +368 MET 201 LEU 204 +369 MET 201 ALA 205 +370 GLN 202 LEU 204 +371 GLN 202 ALA 205 +372 GLN 202 GLN 206 +373 GLU 203 ALA 205 +374 GLU 203 GLN 206 +375 LEU 204 GLN 206 +376 LEU 204 VAL 207 +377 ALA 205 VAL 207 +378 GLN 206 SER 208 +379 VAL 207 GLN 209 +380 SER 208 LYS 210 +381 SER 208 LEU 211 +382 GLN 209 LEU 211 +383 GLN 209 MET 212 +384 LYS 210 MET 212 +385 LYS 210 GLU 213 +386 LYS 210 ILE 214 +387 LEU 211 GLU 213 +388 LEU 211 ILE 214 +389 LEU 211 ALA 215 +390 MET 212 ILE 214 +391 MET 212 ALA 215 +392 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.355399593774 + VDW energy between peptide-group centers: -391.773812547177 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.38936 + 2 VAL 7 ASN 28 -0.51468 + 3 VAL 7 THR 29 -0.51017 + 4 PRO 9 LYS 27 -0.38213 + 5 LEU 10 ALA 26 -0.41447 + 6 LEU 10 GLN 55 -0.49172 + 7 LEU 10 GLY 56 -0.30279 + 8 SER 11 ILE 25 -0.65735 + 9 SER 11 GLN 55 -0.92260 + 10 LEU 12 THR 23 -0.47332 + 11 LEU 12 LEU 24 -0.37470 + 12 LEU 12 LEU 54 -0.71564 + 13 GLY 13 MET 21 -0.36380 + 14 GLY 13 THR 22 -0.46745 + 15 GLY 13 VAL 53 -0.57526 + 16 ILE 14 MET 21 -0.43055 + 17 GLU 15 GLY 19 -0.38057 + 18 GLU 15 VAL 20 -0.84847 + 19 THR 16 GLY 18 -0.98764 + 20 GLY 19 ARG 60 -0.61069 + 21 VAL 20 LYS 59 -0.41235 + 22 VAL 20 ARG 60 -0.53525 + 23 PRO 32 ILE 91 -0.35866 + 24 THR 33 ASP 90 -0.50112 + 25 LYS 34 THR 88 -0.30165 + 26 LYS 34 PHE 89 -0.50032 + 27 HIS 35 THR 88 -0.46473 + 28 SER 36 VAL 87 -0.36273 + 29 PHE 39 ARG 219 -0.64951 + 30 SER 40 LEU 220 -0.37978 + 31 THR 41 LEU 220 -0.34489 + 32 GLU 43 ASN 45 -0.83889 + 33 GLU 43 PRO 79 -0.47112 + 34 SER 47 ASP 73 -0.34617 + 35 SER 47 GLY 74 -0.33746 + 36 ALA 48 LEU 72 -0.49201 + 37 VAL 49 THR 223 -0.76674 + 38 SER 50 PHE 70 -0.87021 + 39 ILE 51 GLN 69 -0.99979 + 40 HIS 52 GLY 68 -0.54132 + 41 VAL 53 SER 66 -0.74894 + 42 LEU 54 ASN 64 -0.32504 + 43 LEU 54 LYS 65 -0.51768 + 44 GLN 55 ASN 64 -0.31207 + 45 ARG 60 ALA 62 -0.91804 + 46 ALA 61 ASP 63 -1.00719 + 47 ILE 85 ALA 101 -0.36037 + 48 GLU 86 ALA 101 -0.33668 + 49 PHE 89 HIS 98 -0.39114 + 50 ASP 90 LEU 97 -0.58701 + 51 ILE 91 GLY 95 -0.43554 + 52 ILE 91 ILE 96 -0.46207 + 53 ASP 92 ASP 94 -0.82147 + 54 GLY 95 LYS 115 -0.33403 + 55 ILE 96 ILE 114 -0.36543 + 56 LEU 97 THR 113 -0.60260 + 57 HIS 98 ILE 112 -0.64434 + 58 VAL 99 LYS 111 -0.53020 + 59 SER 100 GLU 109 -0.33564 + 60 SER 100 GLN 110 -0.55562 + 61 LYS 102 GLY 107 -0.40763 + 62 ASP 103 ASN 105 -0.78317 + 63 LYS 115 SER 117 -0.87618 + 64 LEU 120 GLU 124 -0.44810 + 65 ASN 121 ASP 123 -1.01444 + 66 ASN 121 GLU 124 -0.58097 + 67 GLU 122 GLU 124 -1.38283 + 68 GLU 122 ILE 125 -0.62692 + 69 ASP 123 ILE 125 -1.29775 + 70 ASP 123 GLN 126 -0.61788 + 71 GLU 124 GLN 126 -1.64387 + 72 GLU 124 LYS 127 -0.66792 + 73 ILE 125 LYS 127 -1.25847 + 74 ILE 125 MET 128 -0.35098 + 75 GLN 126 MET 128 -1.05551 + 76 GLN 126 VAL 129 -0.57256 + 77 LYS 127 VAL 129 -1.51754 + 78 LYS 127 ARG 130 -0.51136 + 79 MET 128 ARG 130 -0.82302 + 80 MET 128 ASP 131 -0.46354 + 81 VAL 129 ASP 131 -1.12563 + 82 VAL 129 ALA 132 -0.32099 + 83 ARG 130 ALA 132 -0.62413 + 84 ARG 130 GLU 133 -0.30943 + 85 ASP 131 GLU 133 -1.38556 + 86 ASP 131 ALA 134 -0.43746 + 87 ALA 132 ALA 134 -0.87970 + 88 ALA 132 ASN 135 -0.49408 + 89 GLU 133 ASN 135 -1.20780 + 90 ASN 135 GLU 137 -1.40736 + 91 ASN 135 ALA 138 -0.55598 + 92 ALA 136 ALA 138 -1.01291 + 93 ALA 136 ASP 139 -0.46008 + 94 GLU 137 ASP 139 -1.36914 + 95 GLU 137 ARG 140 -0.48620 + 96 ALA 138 ARG 140 -1.13356 + 97 ALA 138 LYS 141 -0.60061 + 98 ASP 139 LYS 141 -1.34605 + 99 ASP 139 PHE 142 -0.50086 +100 ARG 140 PHE 142 -0.89097 +101 ARG 140 GLU 143 -0.55903 +102 LYS 141 GLU 143 -1.57360 +103 LYS 141 GLU 144 -0.41228 +104 PHE 142 GLU 144 -0.80657 +105 PHE 142 LEU 145 -0.34359 +106 GLU 143 LEU 145 -1.40159 +107 GLU 143 VAL 146 -0.39715 +108 GLU 144 VAL 146 -0.76544 +109 GLU 144 GLN 147 -0.36925 +110 LEU 145 GLN 147 -1.11955 +111 LEU 145 THR 148 -0.42601 +112 VAL 146 THR 148 -0.77618 +113 VAL 146 ARG 149 -0.46308 +114 GLN 147 ARG 149 -1.16110 +115 GLN 147 ASN 150 -0.39758 +116 THR 148 ASN 150 -0.82654 +117 ARG 149 GLN 151 -1.26918 +118 ARG 149 GLY 152 -0.44200 +119 ASN 150 GLY 152 -1.02015 +120 ASN 150 ASP 153 -0.36662 +121 GLN 151 ASP 153 -1.14340 +122 GLN 151 HIS 154 -0.57914 +123 GLY 152 HIS 154 -1.65897 +124 GLY 152 LEU 155 -0.80718 +125 ASP 153 LEU 155 -1.37031 +126 ASP 153 LEU 156 -0.66170 +127 HIS 154 LEU 156 -1.22208 +128 HIS 154 HIS 157 -0.63437 +129 LEU 155 HIS 157 -1.09445 +130 LEU 155 SER 158 -0.51338 +131 LEU 156 SER 158 -0.91232 +132 LEU 156 THR 159 -0.46703 +133 HIS 157 THR 159 -0.90585 +134 SER 158 ARG 160 -0.58381 +135 SER 158 LYS 161 -0.41234 +136 THR 159 LYS 161 -1.37044 +137 THR 159 GLN 162 -0.36883 +138 ARG 160 GLN 162 -0.57882 +139 LYS 161 VAL 163 -1.18974 +140 LYS 161 GLU 164 -0.48747 +141 GLN 162 GLU 164 -1.05193 +142 GLN 162 GLU 165 -0.43008 +143 VAL 163 GLU 165 -1.33658 +144 VAL 163 ALA 166 -0.44480 +145 GLU 164 ALA 166 -1.09846 +146 ALA 166 ASP 168 -0.87844 +147 ALA 166 LYS 169 -0.42478 +148 GLY 167 LYS 169 -0.65451 +149 PRO 171 ASP 173 -1.29796 +150 PRO 171 ASP 174 -0.69235 +151 ALA 172 ASP 174 -1.40672 +152 ALA 172 LYS 175 -0.51040 +153 ASP 173 LYS 175 -0.89766 +154 ASP 174 THR 176 -0.80393 +155 ASP 174 ALA 177 -0.34143 +156 LYS 175 ALA 177 -0.95891 +157 LYS 175 ILE 178 -0.42204 +158 THR 176 ILE 178 -0.96530 +159 THR 176 GLU 179 -0.36957 +160 ALA 177 GLU 179 -0.97274 +161 ALA 177 SER 180 -0.47234 +162 ILE 178 SER 180 -1.29726 +163 ILE 178 ALA 181 -0.58947 +164 GLU 179 ALA 181 -1.17006 +165 GLU 179 LEU 182 -0.46363 +166 SER 180 LEU 182 -1.03849 +167 SER 180 THR 183 -0.43684 +168 ALA 181 THR 183 -1.09899 +169 ALA 181 ALA 184 -0.50478 +170 LEU 182 ALA 184 -1.17180 +171 LEU 182 LEU 185 -0.51626 +172 THR 183 LEU 185 -1.16664 +173 THR 183 GLU 186 -0.47491 +174 ALA 184 GLU 186 -1.22093 +175 ALA 184 THR 187 -0.67498 +176 LEU 185 THR 187 -1.49553 +177 LEU 185 ALA 188 -0.64345 +178 GLU 186 ALA 188 -1.17886 +179 GLU 186 LEU 189 -0.37558 +180 THR 187 LEU 189 -1.05061 +181 ALA 188 LYS 190 -0.64728 +182 ASP 193 ALA 195 -0.98139 +183 ASP 193 ALA 196 -0.39343 +184 LYS 194 ALA 196 -1.22747 +185 LYS 194 ILE 197 -0.60643 +186 ALA 195 ILE 197 -1.27917 +187 ALA 195 GLU 198 -0.82810 +188 ALA 196 GLU 198 -1.50591 +189 ALA 196 ALA 199 -0.58465 +190 ILE 197 ALA 199 -1.02399 +191 ILE 197 LYS 200 -0.54428 +192 GLU 198 LYS 200 -1.25617 +193 GLU 198 MET 201 -0.39871 +194 ALA 199 MET 201 -0.84653 +195 ALA 199 GLN 202 -0.37953 +196 LYS 200 GLN 202 -1.43879 +197 LYS 200 GLU 203 -0.52163 +198 MET 201 GLU 203 -1.22030 +199 MET 201 LEU 204 -0.59499 +200 GLN 202 LEU 204 -1.70032 +201 GLN 202 ALA 205 -0.85951 +202 GLU 203 ALA 205 -1.45488 +203 GLU 203 GLN 206 -0.38323 +204 LEU 204 GLN 206 -0.89861 +205 LEU 204 VAL 207 -0.31561 +206 ALA 205 VAL 207 -0.57354 +207 SER 208 LYS 210 -1.07419 +208 SER 208 LEU 211 -0.49127 +209 GLN 209 LEU 211 -1.02756 +210 GLN 209 MET 212 -0.42079 +211 LYS 210 MET 212 -1.17783 +212 LYS 210 GLU 213 -0.50703 +213 LEU 211 GLU 213 -1.31570 +214 LEU 211 ILE 214 -0.83182 +215 MET 212 ILE 214 -1.52292 +216 MET 212 ALA 215 -0.61311 +217 GLU 213 ALA 215 -0.94930 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.38936 + 2 VAL 7 ASN 28 -0.51468 + 3 PRO 9 LYS 27 -0.38213 + 4 LEU 10 ALA 26 -0.41447 + 5 LEU 10 GLY 56 -0.30279 + 6 SER 11 ILE 25 -0.65735 + 7 SER 11 GLN 55 -0.92260 + 8 LEU 12 THR 23 -0.47332 + 9 LEU 12 LEU 54 -0.71564 + 10 GLY 13 THR 22 -0.46745 + 11 GLY 13 VAL 53 -0.57526 + 12 ILE 14 MET 21 -0.43055 + 13 GLU 15 VAL 20 -0.84847 + 14 THR 16 GLY 18 -0.98764 + 15 GLY 19 ARG 60 -0.61069 + 16 VAL 20 LYS 59 -0.41235 + 17 PRO 32 ILE 91 -0.35866 + 18 THR 33 ASP 90 -0.50112 + 19 LYS 34 PHE 89 -0.50032 + 20 HIS 35 THR 88 -0.46473 + 21 SER 36 VAL 87 -0.36273 + 22 PHE 39 ARG 219 -0.64951 + 23 SER 40 LEU 220 -0.37978 + 24 GLU 43 ASN 45 -0.83889 + 25 GLU 43 PRO 79 -0.47112 + 26 SER 47 ASP 73 -0.34617 + 27 ALA 48 LEU 72 -0.49201 + 28 VAL 49 THR 223 -0.76674 + 29 SER 50 PHE 70 -0.87021 + 30 ILE 51 GLN 69 -0.99979 + 31 HIS 52 GLY 68 -0.54132 + 32 VAL 53 SER 66 -0.74894 + 33 LEU 54 LYS 65 -0.51768 + 34 GLN 55 ASN 64 -0.31207 + 35 ARG 60 ALA 62 -0.91804 + 36 ALA 61 ASP 63 -1.00719 + 37 ILE 85 ALA 101 -0.36037 + 38 PHE 89 HIS 98 -0.39114 + 39 ASP 90 LEU 97 -0.58701 + 40 ILE 91 ILE 96 -0.46207 + 41 ASP 92 ASP 94 -0.82147 + 42 GLY 95 LYS 115 -0.33403 + 43 ILE 96 ILE 114 -0.36543 + 44 LEU 97 THR 113 -0.60260 + 45 HIS 98 ILE 112 -0.64434 + 46 VAL 99 LYS 111 -0.53020 + 47 SER 100 GLN 110 -0.55562 + 48 LYS 102 GLY 107 -0.40763 + 49 ASP 103 ASN 105 -0.78317 + 50 LYS 115 SER 117 -0.87618 + 51 LEU 120 GLU 124 -0.44810 + 52 ASN 121 ASP 123 -1.01444 + 53 ASN 121 GLU 124 -0.58097 + 54 GLU 122 GLU 124 -1.38283 + 55 GLU 122 ILE 125 -0.62692 + 56 ASP 123 ILE 125 -1.29775 + 57 ASP 123 GLN 126 -0.61788 + 58 GLU 124 GLN 126 -1.64387 + 59 GLU 124 LYS 127 -0.66792 + 60 ILE 125 LYS 127 -1.25847 + 61 ILE 125 MET 128 -0.35098 + 62 GLN 126 MET 128 -1.05551 + 63 GLN 126 VAL 129 -0.57256 + 64 LYS 127 VAL 129 -1.51754 + 65 LYS 127 ARG 130 -0.51136 + 66 MET 128 ARG 130 -0.82302 + 67 MET 128 ASP 131 -0.46354 + 68 VAL 129 ASP 131 -1.12563 + 69 VAL 129 ALA 132 -0.32099 + 70 ARG 130 ALA 132 -0.62413 + 71 ARG 130 GLU 133 -0.30943 + 72 ASP 131 GLU 133 -1.38556 + 73 ASP 131 ALA 134 -0.43746 + 74 ALA 132 ALA 134 -0.87970 + 75 ALA 132 ASN 135 -0.49408 + 76 GLU 133 ASN 135 -1.20780 + 77 ASN 135 GLU 137 -1.40736 + 78 ASN 135 ALA 138 -0.55598 + 79 ALA 136 ALA 138 -1.01291 + 80 ALA 136 ASP 139 -0.46008 + 81 GLU 137 ASP 139 -1.36914 + 82 GLU 137 ARG 140 -0.48620 + 83 ALA 138 ARG 140 -1.13356 + 84 ALA 138 LYS 141 -0.60061 + 85 ASP 139 LYS 141 -1.34605 + 86 ASP 139 PHE 142 -0.50086 + 87 ARG 140 PHE 142 -0.89097 + 88 ARG 140 GLU 143 -0.55903 + 89 LYS 141 GLU 143 -1.57360 + 90 LYS 141 GLU 144 -0.41228 + 91 PHE 142 GLU 144 -0.80657 + 92 PHE 142 LEU 145 -0.34359 + 93 GLU 143 LEU 145 -1.40159 + 94 GLU 143 VAL 146 -0.39715 + 95 GLU 144 VAL 146 -0.76544 + 96 GLU 144 GLN 147 -0.36925 + 97 LEU 145 GLN 147 -1.11955 + 98 LEU 145 THR 148 -0.42601 + 99 VAL 146 THR 148 -0.77618 +100 VAL 146 ARG 149 -0.46308 +101 GLN 147 ARG 149 -1.16110 +102 GLN 147 ASN 150 -0.39758 +103 THR 148 ASN 150 -0.82654 +104 ARG 149 GLN 151 -1.26918 +105 ARG 149 GLY 152 -0.44200 +106 ASN 150 GLY 152 -1.02015 +107 ASN 150 ASP 153 -0.36662 +108 GLN 151 ASP 153 -1.14340 +109 GLN 151 HIS 154 -0.57914 +110 GLY 152 HIS 154 -1.65897 +111 GLY 152 LEU 155 -0.80718 +112 ASP 153 LEU 155 -1.37031 +113 ASP 153 LEU 156 -0.66170 +114 HIS 154 LEU 156 -1.22208 +115 HIS 154 HIS 157 -0.63437 +116 LEU 155 HIS 157 -1.09445 +117 LEU 155 SER 158 -0.51338 +118 LEU 156 SER 158 -0.91232 +119 LEU 156 THR 159 -0.46703 +120 HIS 157 THR 159 -0.90585 +121 SER 158 ARG 160 -0.58381 +122 SER 158 LYS 161 -0.41234 +123 THR 159 LYS 161 -1.37044 +124 THR 159 GLN 162 -0.36883 +125 ARG 160 GLN 162 -0.57882 +126 LYS 161 VAL 163 -1.18974 +127 LYS 161 GLU 164 -0.48747 +128 GLN 162 GLU 164 -1.05193 +129 GLN 162 GLU 165 -0.43008 +130 VAL 163 GLU 165 -1.33658 +131 VAL 163 ALA 166 -0.44480 +132 GLU 164 ALA 166 -1.09846 +133 ALA 166 ASP 168 -0.87844 +134 ALA 166 LYS 169 -0.42478 +135 GLY 167 LYS 169 -0.65451 +136 PRO 171 ASP 173 -1.29796 +137 PRO 171 ASP 174 -0.69235 +138 ALA 172 ASP 174 -1.40672 +139 ALA 172 LYS 175 -0.51040 +140 ASP 173 LYS 175 -0.89766 +141 ASP 174 THR 176 -0.80393 +142 ASP 174 ALA 177 -0.34143 +143 LYS 175 ALA 177 -0.95891 +144 LYS 175 ILE 178 -0.42204 +145 THR 176 ILE 178 -0.96530 +146 THR 176 GLU 179 -0.36957 +147 ALA 177 GLU 179 -0.97274 +148 ALA 177 SER 180 -0.47234 +149 ILE 178 SER 180 -1.29726 +150 ILE 178 ALA 181 -0.58947 +151 GLU 179 ALA 181 -1.17006 +152 GLU 179 LEU 182 -0.46363 +153 SER 180 LEU 182 -1.03849 +154 SER 180 THR 183 -0.43684 +155 ALA 181 THR 183 -1.09899 +156 ALA 181 ALA 184 -0.50478 +157 LEU 182 ALA 184 -1.17180 +158 LEU 182 LEU 185 -0.51626 +159 THR 183 LEU 185 -1.16664 +160 THR 183 GLU 186 -0.47491 +161 ALA 184 GLU 186 -1.22093 +162 ALA 184 THR 187 -0.67498 +163 LEU 185 THR 187 -1.49553 +164 LEU 185 ALA 188 -0.64345 +165 GLU 186 ALA 188 -1.17886 +166 GLU 186 LEU 189 -0.37558 +167 THR 187 LEU 189 -1.05061 +168 ALA 188 LYS 190 -0.64728 +169 ASP 193 ALA 195 -0.98139 +170 ASP 193 ALA 196 -0.39343 +171 LYS 194 ALA 196 -1.22747 +172 LYS 194 ILE 197 -0.60643 +173 ALA 195 ILE 197 -1.27917 +174 ALA 195 GLU 198 -0.82810 +175 ALA 196 GLU 198 -1.50591 +176 ALA 196 ALA 199 -0.58465 +177 ILE 197 ALA 199 -1.02399 +178 ILE 197 LYS 200 -0.54428 +179 GLU 198 LYS 200 -1.25617 +180 GLU 198 MET 201 -0.39871 +181 ALA 199 MET 201 -0.84653 +182 ALA 199 GLN 202 -0.37953 +183 LYS 200 GLN 202 -1.43879 +184 LYS 200 GLU 203 -0.52163 +185 MET 201 GLU 203 -1.22030 +186 MET 201 LEU 204 -0.59499 +187 GLN 202 LEU 204 -1.70032 +188 GLN 202 ALA 205 -0.85951 +189 GLU 203 ALA 205 -1.45488 +190 GLU 203 GLN 206 -0.38323 +191 LEU 204 GLN 206 -0.89861 +192 LEU 204 VAL 207 -0.31561 +193 ALA 205 VAL 207 -0.57354 +194 SER 208 LYS 210 -1.07419 +195 SER 208 LEU 211 -0.49127 +196 GLN 209 LEU 211 -1.02756 +197 GLN 209 MET 212 -0.42079 +198 LYS 210 MET 212 -1.17783 +199 LYS 210 GLU 213 -0.50703 +200 LEU 211 GLU 213 -1.31570 +201 LEU 211 ILE 214 -0.83182 +202 MET 212 ILE 214 -1.52292 +203 MET 212 ALA 215 -0.61311 +204 GLU 213 ALA 215 -0.94930 +Helix 1 121 135 +Helix 2 136 151 +Helix 3 152 160 +Helix 4 173 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 152 + helix 153 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.366876358231763 1 + roznica 0.366666910230995 1 + roznica 0.366462249020407 1 + roznica 0.366262492148212 1 + roznica 0.366067749810124 1 + roznica 0.365878124907915 1 + roznica 0.365693713182258 1 + roznica 0.365514603437441 1 + roznica 0.365340877840830 1 + roznica 0.365172612294503 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 ASN 28 + 6 VAL 7 THR 29 + 7 VAL 7 THR 30 + 8 THR 8 LEU 10 + 9 THR 8 LYS 27 + 10 THR 8 ASN 28 + 11 PRO 9 LYS 27 + 12 LEU 10 ILE 25 + 13 LEU 10 ALA 26 + 14 LEU 10 LYS 27 + 15 LEU 10 GLN 55 + 16 LEU 10 GLY 56 + 17 SER 11 THR 23 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 GLY 13 LEU 54 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 HIS 52 + 39 GLU 15 MET 17 + 40 GLU 15 GLY 18 + 41 GLU 15 GLY 19 + 42 GLU 15 VAL 20 + 43 GLU 15 MET 21 + 44 GLU 15 LEU 221 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 THR 33 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 ARG 80 + 89 GLU 43 ASN 45 + 90 GLU 43 PRO 79 + 91 ASP 44 GLN 46 + 92 ASP 44 PRO 77 + 93 ASP 44 ALA 78 + 94 ASP 44 PRO 79 + 95 ASN 45 SER 47 + 96 ASN 45 PRO 77 + 97 GLN 46 ALA 48 + 98 SER 47 ASP 73 + 99 SER 47 GLY 74 +100 ALA 48 ASN 71 +101 ALA 48 LEU 72 +102 ALA 48 ASP 73 +103 ALA 48 THR 223 +104 VAL 49 PHE 70 +105 VAL 49 ASN 71 +106 VAL 49 LEU 222 +107 VAL 49 THR 223 +108 SER 50 GLN 69 +109 SER 50 PHE 70 +110 SER 50 ASN 71 +111 ILE 51 GLY 68 +112 ILE 51 GLN 69 +113 ILE 51 PHE 70 +114 HIS 52 SER 66 +115 HIS 52 LEU 67 +116 HIS 52 GLY 68 +117 HIS 52 GLN 69 +118 VAL 53 LYS 65 +119 VAL 53 SER 66 +120 VAL 53 LEU 67 +121 LEU 54 ASN 64 +122 LEU 54 LYS 65 +123 LEU 54 SER 66 +124 GLN 55 ASN 64 +125 GLY 56 ARG 58 +126 GLU 57 LYS 59 +127 ARG 58 ARG 60 +128 LYS 59 ALA 61 +129 ARG 60 ALA 62 +130 ARG 60 ASP 63 +131 ALA 61 ASP 63 +132 ALA 62 ASN 64 +133 LYS 65 LEU 67 +134 SER 66 GLY 68 +135 ILE 75 PRO 77 +136 ALA 78 ARG 80 +137 PRO 79 GLY 81 +138 ARG 80 MET 82 +139 GLY 81 PRO 83 +140 ILE 85 ALA 101 +141 ILE 85 LYS 102 +142 GLU 86 SER 100 +143 GLU 86 ALA 101 +144 VAL 87 VAL 99 +145 VAL 87 SER 100 +146 THR 88 HIS 98 +147 THR 88 VAL 99 +148 PHE 89 LEU 97 +149 PHE 89 HIS 98 +150 ASP 90 ILE 96 +151 ASP 90 LEU 97 +152 ILE 91 ALA 93 +153 ILE 91 ASP 94 +154 ILE 91 GLY 95 +155 ILE 91 ILE 96 +156 ILE 91 LEU 97 +157 ASP 92 ASP 94 +158 ASP 92 GLY 95 +159 ALA 93 GLY 95 +160 ASP 94 ILE 96 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 MET 128 ALA 132 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.389024324213 + VDW energy between peptide-group centers: -391.786689073791 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.38738 + 2 VAL 7 ASN 28 -0.51185 + 3 VAL 7 THR 29 -0.50697 + 4 PRO 9 LYS 27 -0.38207 + 5 LEU 10 ALA 26 -0.41424 + 6 LEU 10 GLN 55 -0.48723 + 7 LEU 10 GLY 56 -0.30089 + 8 SER 11 ILE 25 -0.65404 + 9 SER 11 GLN 55 -0.93089 + 10 LEU 12 THR 23 -0.47223 + 11 LEU 12 LEU 24 -0.37395 + 12 LEU 12 LEU 54 -0.71949 + 13 GLY 13 MET 21 -0.36248 + 14 GLY 13 THR 22 -0.46733 + 15 GLY 13 VAL 53 -0.57957 + 16 ILE 14 MET 21 -0.43037 + 17 GLU 15 GLY 19 -0.37707 + 18 GLU 15 VAL 20 -0.85314 + 19 THR 16 GLY 18 -0.97880 + 20 GLY 19 ARG 60 -0.60783 + 21 VAL 20 LYS 59 -0.41030 + 22 VAL 20 ARG 60 -0.53254 + 23 PRO 32 ILE 91 -0.36030 + 24 THR 33 ASP 90 -0.50226 + 25 LYS 34 THR 88 -0.30194 + 26 LYS 34 PHE 89 -0.50319 + 27 HIS 35 THR 88 -0.46843 + 28 SER 36 VAL 87 -0.36121 + 29 PHE 39 ARG 219 -0.64355 + 30 SER 40 LEU 220 -0.37998 + 31 THR 41 LEU 220 -0.34274 + 32 GLU 43 ASN 45 -0.85040 + 33 GLU 43 PRO 79 -0.45892 + 34 SER 47 ASP 73 -0.34727 + 35 SER 47 GLY 74 -0.33664 + 36 ALA 48 LEU 72 -0.49194 + 37 VAL 49 THR 223 -0.77300 + 38 SER 50 PHE 70 -0.87463 + 39 ILE 51 GLN 69 -0.99886 + 40 HIS 52 GLY 68 -0.53978 + 41 VAL 53 SER 66 -0.73884 + 42 LEU 54 ASN 64 -0.32481 + 43 LEU 54 LYS 65 -0.51474 + 44 GLN 55 ASN 64 -0.31385 + 45 ARG 60 ALA 62 -0.92077 + 46 ALA 61 ASP 63 -1.00521 + 47 ILE 85 ALA 101 -0.35594 + 48 GLU 86 ALA 101 -0.33966 + 49 PHE 89 HIS 98 -0.38990 + 50 ASP 90 LEU 97 -0.58496 + 51 ILE 91 GLY 95 -0.43525 + 52 ILE 91 ILE 96 -0.46167 + 53 ASP 92 ASP 94 -0.82238 + 54 GLY 95 LYS 115 -0.33766 + 55 ILE 96 ILE 114 -0.36638 + 56 LEU 97 THR 113 -0.60181 + 57 HIS 98 ILE 112 -0.64724 + 58 VAL 99 LYS 111 -0.53297 + 59 SER 100 GLU 109 -0.33428 + 60 SER 100 GLN 110 -0.55692 + 61 LYS 102 GLY 107 -0.40198 + 62 ASP 103 ASN 105 -0.78578 + 63 LYS 115 SER 117 -0.87217 + 64 LEU 120 GLU 124 -0.44242 + 65 ASN 121 ASP 123 -1.00617 + 66 ASN 121 GLU 124 -0.57214 + 67 GLU 122 GLU 124 -1.35825 + 68 GLU 122 ILE 125 -0.62832 + 69 ASP 123 ILE 125 -1.32296 + 70 ASP 123 GLN 126 -0.62757 + 71 GLU 124 GLN 126 -1.67019 + 72 GLU 124 LYS 127 -0.67158 + 73 ILE 125 LYS 127 -1.24095 + 74 ILE 125 MET 128 -0.34835 + 75 GLN 126 MET 128 -1.03072 + 76 GLN 126 VAL 129 -0.56163 + 77 LYS 127 VAL 129 -1.52062 + 78 LYS 127 ARG 130 -0.51230 + 79 MET 128 ARG 130 -0.82205 + 80 MET 128 ASP 131 -0.46652 + 81 VAL 129 ASP 131 -1.13612 + 82 VAL 129 ALA 132 -0.32742 + 83 ARG 130 ALA 132 -0.63678 + 84 ARG 130 GLU 133 -0.31455 + 85 ASP 131 GLU 133 -1.38653 + 86 ASP 131 ALA 134 -0.43562 + 87 ALA 132 ALA 134 -0.87600 + 88 ALA 132 ASN 135 -0.48262 + 89 GLU 133 ASN 135 -1.17403 + 90 ASN 135 GLU 137 -1.41907 + 91 ASN 135 ALA 138 -0.55875 + 92 ALA 136 ALA 138 -1.00158 + 93 ALA 136 ASP 139 -0.45547 + 94 GLU 137 ASP 139 -1.34628 + 95 GLU 137 ARG 140 -0.48019 + 96 ALA 138 ARG 140 -1.13435 + 97 ALA 138 LYS 141 -0.60338 + 98 ASP 139 LYS 141 -1.35178 + 99 ASP 139 PHE 142 -0.51234 +100 ARG 140 PHE 142 -0.91068 +101 ARG 140 GLU 143 -0.56428 +102 LYS 141 GLU 143 -1.56821 +103 LYS 141 GLU 144 -0.40940 +104 PHE 142 GLU 144 -0.80000 +105 PHE 142 LEU 145 -0.33917 +106 GLU 143 LEU 145 -1.37448 +107 GLU 143 VAL 146 -0.39417 +108 GLU 144 VAL 146 -0.77388 +109 GLU 144 GLN 147 -0.36989 +110 LEU 145 GLN 147 -1.11313 +111 LEU 145 THR 148 -0.42891 +112 VAL 146 THR 148 -0.78563 +113 VAL 146 ARG 149 -0.46626 +114 GLN 147 ARG 149 -1.15988 +115 GLN 147 ASN 150 -0.39818 +116 THR 148 ASN 150 -0.83219 +117 ARG 149 GLN 151 -1.24299 +118 ARG 149 GLY 152 -0.43827 +119 ASN 150 GLY 152 -1.02301 +120 ASN 150 ASP 153 -0.36836 +121 GLN 151 ASP 153 -1.15494 +122 GLN 151 HIS 154 -0.57999 +123 GLY 152 HIS 154 -1.64221 +124 GLY 152 LEU 155 -0.80423 +125 ASP 153 LEU 155 -1.36547 +126 ASP 153 LEU 156 -0.66354 +127 HIS 154 LEU 156 -1.23040 +128 HIS 154 HIS 157 -0.63880 +129 LEU 155 HIS 157 -1.09572 +130 LEU 155 SER 158 -0.51470 +131 LEU 156 SER 158 -0.91317 +132 LEU 156 THR 159 -0.46234 +133 HIS 157 THR 159 -0.89890 +134 SER 158 ARG 160 -0.58799 +135 SER 158 LYS 161 -0.41725 +136 THR 159 LYS 161 -1.39059 +137 THR 159 GLN 162 -0.37049 +138 ARG 160 GLN 162 -0.57844 +139 LYS 161 VAL 163 -1.18187 +140 LYS 161 GLU 164 -0.48977 +141 GLN 162 GLU 164 -1.07054 +142 GLN 162 GLU 165 -0.43661 +143 VAL 163 GLU 165 -1.35329 +144 VAL 163 ALA 166 -0.44678 +145 GLU 164 ALA 166 -1.07460 +146 ALA 166 ASP 168 -0.87991 +147 ALA 166 LYS 169 -0.42498 +148 GLY 167 LYS 169 -0.65129 +149 PRO 171 ASP 173 -1.29193 +150 PRO 171 ASP 174 -0.69403 +151 ALA 172 ASP 174 -1.42151 +152 ALA 172 LYS 175 -0.51473 +153 ASP 173 LYS 175 -0.90337 +154 ASP 174 THR 176 -0.79981 +155 ASP 174 ALA 177 -0.34253 +156 LYS 175 ALA 177 -0.96522 +157 LYS 175 ILE 178 -0.42423 +158 THR 176 ILE 178 -0.97007 +159 THR 176 GLU 179 -0.36841 +160 ALA 177 GLU 179 -0.97038 +161 ALA 177 SER 180 -0.46464 +162 ILE 178 SER 180 -1.27110 +163 ILE 178 ALA 181 -0.58146 +164 GLU 179 ALA 181 -1.16991 +165 GLU 179 LEU 182 -0.46511 +166 SER 180 LEU 182 -1.04063 +167 SER 180 THR 183 -0.44121 +168 ALA 181 THR 183 -1.10246 +169 ALA 181 ALA 184 -0.50751 +170 LEU 182 ALA 184 -1.17368 +171 LEU 182 LEU 185 -0.51664 +172 THR 183 LEU 185 -1.16531 +173 THR 183 GLU 186 -0.47874 +174 ALA 184 GLU 186 -1.23483 +175 ALA 184 THR 187 -0.67840 +176 LEU 185 THR 187 -1.50112 +177 LEU 185 ALA 188 -0.64457 +178 GLU 186 ALA 188 -1.17261 +179 GLU 186 LEU 189 -0.37508 +180 THR 187 LEU 189 -1.05871 +181 ALA 188 LYS 190 -0.64571 +182 ASP 193 ALA 195 -0.97720 +183 ASP 193 ALA 196 -0.39234 +184 LYS 194 ALA 196 -1.22814 +185 LYS 194 ILE 197 -0.60580 +186 ALA 195 ILE 197 -1.27704 +187 ALA 195 GLU 198 -0.83104 +188 ALA 196 GLU 198 -1.51126 +189 ALA 196 ALA 199 -0.59296 +190 ILE 197 ALA 199 -1.03640 +191 ILE 197 LYS 200 -0.54849 +192 GLU 198 LYS 200 -1.25762 +193 GLU 198 MET 201 -0.40076 +194 ALA 199 MET 201 -0.85002 +195 ALA 199 GLN 202 -0.37822 +196 LYS 200 GLN 202 -1.43993 +197 LYS 200 GLU 203 -0.52103 +198 MET 201 GLU 203 -1.21626 +199 MET 201 LEU 204 -0.59487 +200 GLN 202 LEU 204 -1.71246 +201 GLN 202 ALA 205 -0.85775 +202 GLU 203 ALA 205 -1.43932 +203 GLU 203 GLN 206 -0.38239 +204 LEU 204 GLN 206 -0.90193 +205 LEU 204 VAL 207 -0.31173 +206 ALA 205 VAL 207 -0.56367 +207 SER 208 LYS 210 -1.08431 +208 SER 208 LEU 211 -0.49870 +209 GLN 209 LEU 211 -1.03113 +210 GLN 209 MET 212 -0.42241 +211 LYS 210 MET 212 -1.18301 +212 LYS 210 GLU 213 -0.50423 +213 LEU 211 GLU 213 -1.30496 +214 LEU 211 ILE 214 -0.83516 +215 MET 212 ILE 214 -1.54106 +216 MET 212 ALA 215 -0.61576 +217 GLU 213 ALA 215 -0.95406 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.38738 + 2 VAL 7 ASN 28 -0.51185 + 3 PRO 9 LYS 27 -0.38207 + 4 LEU 10 ALA 26 -0.41424 + 5 LEU 10 GLY 56 -0.30089 + 6 SER 11 ILE 25 -0.65404 + 7 SER 11 GLN 55 -0.93089 + 8 LEU 12 THR 23 -0.47223 + 9 LEU 12 LEU 54 -0.71949 + 10 GLY 13 THR 22 -0.46733 + 11 GLY 13 VAL 53 -0.57957 + 12 ILE 14 MET 21 -0.43037 + 13 GLU 15 VAL 20 -0.85314 + 14 THR 16 GLY 18 -0.97880 + 15 GLY 19 ARG 60 -0.60783 + 16 VAL 20 LYS 59 -0.41030 + 17 PRO 32 ILE 91 -0.36030 + 18 THR 33 ASP 90 -0.50226 + 19 LYS 34 PHE 89 -0.50319 + 20 HIS 35 THR 88 -0.46843 + 21 SER 36 VAL 87 -0.36121 + 22 PHE 39 ARG 219 -0.64355 + 23 SER 40 LEU 220 -0.37998 + 24 GLU 43 ASN 45 -0.85040 + 25 GLU 43 PRO 79 -0.45892 + 26 SER 47 ASP 73 -0.34727 + 27 ALA 48 LEU 72 -0.49194 + 28 VAL 49 THR 223 -0.77300 + 29 SER 50 PHE 70 -0.87463 + 30 ILE 51 GLN 69 -0.99886 + 31 HIS 52 GLY 68 -0.53978 + 32 VAL 53 SER 66 -0.73884 + 33 LEU 54 LYS 65 -0.51474 + 34 GLN 55 ASN 64 -0.31385 + 35 ARG 60 ALA 62 -0.92077 + 36 ALA 61 ASP 63 -1.00521 + 37 ILE 85 ALA 101 -0.35594 + 38 PHE 89 HIS 98 -0.38990 + 39 ASP 90 LEU 97 -0.58496 + 40 ILE 91 ILE 96 -0.46167 + 41 ASP 92 ASP 94 -0.82238 + 42 GLY 95 LYS 115 -0.33766 + 43 ILE 96 ILE 114 -0.36638 + 44 LEU 97 THR 113 -0.60181 + 45 HIS 98 ILE 112 -0.64724 + 46 VAL 99 LYS 111 -0.53297 + 47 SER 100 GLN 110 -0.55692 + 48 LYS 102 GLY 107 -0.40198 + 49 ASP 103 ASN 105 -0.78578 + 50 LYS 115 SER 117 -0.87217 + 51 LEU 120 GLU 124 -0.44242 + 52 ASN 121 ASP 123 -1.00617 + 53 ASN 121 GLU 124 -0.57214 + 54 GLU 122 GLU 124 -1.35825 + 55 GLU 122 ILE 125 -0.62832 + 56 ASP 123 ILE 125 -1.32296 + 57 ASP 123 GLN 126 -0.62757 + 58 GLU 124 GLN 126 -1.67019 + 59 GLU 124 LYS 127 -0.67158 + 60 ILE 125 LYS 127 -1.24095 + 61 ILE 125 MET 128 -0.34835 + 62 GLN 126 MET 128 -1.03072 + 63 GLN 126 VAL 129 -0.56163 + 64 LYS 127 VAL 129 -1.52062 + 65 LYS 127 ARG 130 -0.51230 + 66 MET 128 ARG 130 -0.82205 + 67 MET 128 ASP 131 -0.46652 + 68 VAL 129 ASP 131 -1.13612 + 69 VAL 129 ALA 132 -0.32742 + 70 ARG 130 ALA 132 -0.63678 + 71 ARG 130 GLU 133 -0.31455 + 72 ASP 131 GLU 133 -1.38653 + 73 ASP 131 ALA 134 -0.43562 + 74 ALA 132 ALA 134 -0.87600 + 75 ALA 132 ASN 135 -0.48262 + 76 GLU 133 ASN 135 -1.17403 + 77 ASN 135 GLU 137 -1.41907 + 78 ASN 135 ALA 138 -0.55875 + 79 ALA 136 ALA 138 -1.00158 + 80 ALA 136 ASP 139 -0.45547 + 81 GLU 137 ASP 139 -1.34628 + 82 GLU 137 ARG 140 -0.48019 + 83 ALA 138 ARG 140 -1.13435 + 84 ALA 138 LYS 141 -0.60338 + 85 ASP 139 LYS 141 -1.35178 + 86 ASP 139 PHE 142 -0.51234 + 87 ARG 140 PHE 142 -0.91068 + 88 ARG 140 GLU 143 -0.56428 + 89 LYS 141 GLU 143 -1.56821 + 90 LYS 141 GLU 144 -0.40940 + 91 PHE 142 GLU 144 -0.80000 + 92 PHE 142 LEU 145 -0.33917 + 93 GLU 143 LEU 145 -1.37448 + 94 GLU 143 VAL 146 -0.39417 + 95 GLU 144 VAL 146 -0.77388 + 96 GLU 144 GLN 147 -0.36989 + 97 LEU 145 GLN 147 -1.11313 + 98 LEU 145 THR 148 -0.42891 + 99 VAL 146 THR 148 -0.78563 +100 VAL 146 ARG 149 -0.46626 +101 GLN 147 ARG 149 -1.15988 +102 GLN 147 ASN 150 -0.39818 +103 THR 148 ASN 150 -0.83219 +104 ARG 149 GLN 151 -1.24299 +105 ARG 149 GLY 152 -0.43827 +106 ASN 150 GLY 152 -1.02301 +107 ASN 150 ASP 153 -0.36836 +108 GLN 151 ASP 153 -1.15494 +109 GLN 151 HIS 154 -0.57999 +110 GLY 152 HIS 154 -1.64221 +111 GLY 152 LEU 155 -0.80423 +112 ASP 153 LEU 155 -1.36547 +113 ASP 153 LEU 156 -0.66354 +114 HIS 154 LEU 156 -1.23040 +115 HIS 154 HIS 157 -0.63880 +116 LEU 155 HIS 157 -1.09572 +117 LEU 155 SER 158 -0.51470 +118 LEU 156 SER 158 -0.91317 +119 LEU 156 THR 159 -0.46234 +120 HIS 157 THR 159 -0.89890 +121 SER 158 ARG 160 -0.58799 +122 SER 158 LYS 161 -0.41725 +123 THR 159 LYS 161 -1.39059 +124 THR 159 GLN 162 -0.37049 +125 ARG 160 GLN 162 -0.57844 +126 LYS 161 VAL 163 -1.18187 +127 LYS 161 GLU 164 -0.48977 +128 GLN 162 GLU 164 -1.07054 +129 GLN 162 GLU 165 -0.43661 +130 VAL 163 GLU 165 -1.35329 +131 VAL 163 ALA 166 -0.44678 +132 GLU 164 ALA 166 -1.07460 +133 ALA 166 ASP 168 -0.87991 +134 ALA 166 LYS 169 -0.42498 +135 GLY 167 LYS 169 -0.65129 +136 PRO 171 ASP 173 -1.29193 +137 PRO 171 ASP 174 -0.69403 +138 ALA 172 ASP 174 -1.42151 +139 ALA 172 LYS 175 -0.51473 +140 ASP 173 LYS 175 -0.90337 +141 ASP 174 THR 176 -0.79981 +142 ASP 174 ALA 177 -0.34253 +143 LYS 175 ALA 177 -0.96522 +144 LYS 175 ILE 178 -0.42423 +145 THR 176 ILE 178 -0.97007 +146 THR 176 GLU 179 -0.36841 +147 ALA 177 GLU 179 -0.97038 +148 ALA 177 SER 180 -0.46464 +149 ILE 178 SER 180 -1.27110 +150 ILE 178 ALA 181 -0.58146 +151 GLU 179 ALA 181 -1.16991 +152 GLU 179 LEU 182 -0.46511 +153 SER 180 LEU 182 -1.04063 +154 SER 180 THR 183 -0.44121 +155 ALA 181 THR 183 -1.10246 +156 ALA 181 ALA 184 -0.50751 +157 LEU 182 ALA 184 -1.17368 +158 LEU 182 LEU 185 -0.51664 +159 THR 183 LEU 185 -1.16531 +160 THR 183 GLU 186 -0.47874 +161 ALA 184 GLU 186 -1.23483 +162 ALA 184 THR 187 -0.67840 +163 LEU 185 THR 187 -1.50112 +164 LEU 185 ALA 188 -0.64457 +165 GLU 186 ALA 188 -1.17261 +166 GLU 186 LEU 189 -0.37508 +167 THR 187 LEU 189 -1.05871 +168 ALA 188 LYS 190 -0.64571 +169 ASP 193 ALA 195 -0.97720 +170 ASP 193 ALA 196 -0.39234 +171 LYS 194 ALA 196 -1.22814 +172 LYS 194 ILE 197 -0.60580 +173 ALA 195 ILE 197 -1.27704 +174 ALA 195 GLU 198 -0.83104 +175 ALA 196 GLU 198 -1.51126 +176 ALA 196 ALA 199 -0.59296 +177 ILE 197 ALA 199 -1.03640 +178 ILE 197 LYS 200 -0.54849 +179 GLU 198 LYS 200 -1.25762 +180 GLU 198 MET 201 -0.40076 +181 ALA 199 MET 201 -0.85002 +182 ALA 199 GLN 202 -0.37822 +183 LYS 200 GLN 202 -1.43993 +184 LYS 200 GLU 203 -0.52103 +185 MET 201 GLU 203 -1.21626 +186 MET 201 LEU 204 -0.59487 +187 GLN 202 LEU 204 -1.71246 +188 GLN 202 ALA 205 -0.85775 +189 GLU 203 ALA 205 -1.43932 +190 GLU 203 GLN 206 -0.38239 +191 LEU 204 GLN 206 -0.90193 +192 LEU 204 VAL 207 -0.31173 +193 ALA 205 VAL 207 -0.56367 +194 SER 208 LYS 210 -1.08431 +195 SER 208 LEU 211 -0.49870 +196 GLN 209 LEU 211 -1.03113 +197 GLN 209 MET 212 -0.42241 +198 LYS 210 MET 212 -1.18301 +199 LYS 210 GLU 213 -0.50423 +200 LEU 211 GLU 213 -1.30496 +201 LEU 211 ILE 214 -0.83516 +202 MET 212 ILE 214 -1.54106 +203 MET 212 ALA 215 -0.61576 +204 GLU 213 ALA 215 -0.95406 +Helix 1 121 135 +Helix 2 136 151 +Helix 3 152 160 +Helix 4 173 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 9 13 56 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 10 14 57 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 152 + helix 153 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.365009704974491 1 + roznica 0.364852393051518 1 + roznica 0.364700736765753 1 + roznica 0.364554792231740 1 + roznica 0.364414612059867 1 + roznica 0.364280246032757 1 + roznica 0.364151741739974 1 + roznica 0.364029145215732 1 + roznica 0.363912501529309 1 + roznica 0.363801855324701 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 ASN 28 + 6 VAL 7 THR 29 + 7 VAL 7 THR 30 + 8 THR 8 LEU 10 + 9 THR 8 LYS 27 + 10 THR 8 ASN 28 + 11 PRO 9 LYS 27 + 12 LEU 10 ILE 25 + 13 LEU 10 ALA 26 + 14 LEU 10 LYS 27 + 15 LEU 10 GLN 55 + 16 LEU 10 GLY 56 + 17 SER 11 THR 23 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 SER 11 GLY 56 + 24 LEU 12 THR 22 + 25 LEU 12 THR 23 + 26 LEU 12 LEU 24 + 27 LEU 12 VAL 53 + 28 LEU 12 LEU 54 + 29 LEU 12 GLN 55 + 30 GLY 13 MET 21 + 31 GLY 13 THR 22 + 32 GLY 13 THR 23 + 33 GLY 13 HIS 52 + 34 GLY 13 VAL 53 + 35 GLY 13 LEU 54 + 36 ILE 14 VAL 20 + 37 ILE 14 MET 21 + 38 ILE 14 HIS 52 + 39 GLU 15 MET 17 + 40 GLU 15 GLY 18 + 41 GLU 15 GLY 19 + 42 GLU 15 VAL 20 + 43 GLU 15 MET 21 + 44 GLU 15 LEU 221 + 45 THR 16 GLY 18 + 46 THR 16 GLY 19 + 47 THR 16 LEU 220 + 48 THR 16 LEU 221 + 49 MET 17 GLY 19 + 50 GLY 19 LYS 59 + 51 GLY 19 ARG 60 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 THR 33 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 THR 33 PHE 89 + 64 THR 33 ASP 90 + 65 LYS 34 THR 88 + 66 LYS 34 PHE 89 + 67 HIS 35 VAL 87 + 68 HIS 35 THR 88 + 69 SER 36 GLU 86 + 70 SER 36 VAL 87 + 71 GLN 37 GLU 86 + 72 VAL 38 GLN 84 + 73 VAL 38 ASN 218 + 74 PHE 39 PRO 83 + 75 PHE 39 GLN 84 + 76 PHE 39 ASN 218 + 77 PHE 39 ARG 219 + 78 PHE 39 LEU 220 + 79 SER 40 ARG 80 + 80 SER 40 GLY 81 + 81 SER 40 MET 82 + 82 SER 40 PRO 83 + 83 SER 40 ARG 219 + 84 SER 40 LEU 220 + 85 THR 41 ARG 80 + 86 THR 41 LEU 220 + 87 THR 41 LEU 221 + 88 ALA 42 ARG 80 + 89 GLU 43 ASN 45 + 90 GLU 43 PRO 79 + 91 ASP 44 GLN 46 + 92 ASP 44 PRO 77 + 93 ASP 44 ALA 78 + 94 ASP 44 PRO 79 + 95 ASN 45 SER 47 + 96 ASN 45 PRO 77 + 97 GLN 46 ALA 48 + 98 SER 47 ASP 73 + 99 SER 47 GLY 74 +100 ALA 48 ASN 71 +101 ALA 48 LEU 72 +102 ALA 48 ASP 73 +103 ALA 48 THR 223 +104 VAL 49 PHE 70 +105 VAL 49 ASN 71 +106 VAL 49 LEU 222 +107 VAL 49 THR 223 +108 SER 50 GLN 69 +109 SER 50 PHE 70 +110 SER 50 ASN 71 +111 ILE 51 GLY 68 +112 ILE 51 GLN 69 +113 ILE 51 PHE 70 +114 HIS 52 SER 66 +115 HIS 52 LEU 67 +116 HIS 52 GLY 68 +117 HIS 52 GLN 69 +118 VAL 53 LYS 65 +119 VAL 53 SER 66 +120 VAL 53 LEU 67 +121 LEU 54 ASN 64 +122 LEU 54 LYS 65 +123 LEU 54 SER 66 +124 GLN 55 ASN 64 +125 GLY 56 ARG 58 +126 GLU 57 LYS 59 +127 ARG 58 ARG 60 +128 LYS 59 ALA 61 +129 ARG 60 ALA 62 +130 ARG 60 ASP 63 +131 ALA 61 ASP 63 +132 ALA 62 ASN 64 +133 LYS 65 LEU 67 +134 SER 66 GLY 68 +135 ILE 75 PRO 77 +136 ALA 78 ARG 80 +137 PRO 79 GLY 81 +138 ARG 80 MET 82 +139 GLY 81 PRO 83 +140 ILE 85 ALA 101 +141 ILE 85 LYS 102 +142 GLU 86 SER 100 +143 GLU 86 ALA 101 +144 VAL 87 VAL 99 +145 VAL 87 SER 100 +146 THR 88 HIS 98 +147 THR 88 VAL 99 +148 PHE 89 LEU 97 +149 PHE 89 HIS 98 +150 ASP 90 ILE 96 +151 ASP 90 LEU 97 +152 ILE 91 ALA 93 +153 ILE 91 ASP 94 +154 ILE 91 GLY 95 +155 ILE 91 ILE 96 +156 ILE 91 LEU 97 +157 ASP 92 ASP 94 +158 ASP 92 GLY 95 +159 ALA 93 GLY 95 +160 ASP 94 ILE 96 +161 GLY 95 LYS 115 +162 ILE 96 THR 113 +163 ILE 96 ILE 114 +164 ILE 96 LYS 115 +165 LEU 97 ILE 112 +166 LEU 97 THR 113 +167 HIS 98 LYS 111 +168 HIS 98 ILE 112 +169 HIS 98 THR 113 +170 VAL 99 GLN 110 +171 VAL 99 LYS 111 +172 SER 100 GLU 109 +173 SER 100 GLN 110 +174 ALA 101 LYS 108 +175 ALA 101 GLU 109 +176 LYS 102 LYS 104 +177 LYS 102 SER 106 +178 LYS 102 GLY 107 +179 LYS 102 LYS 108 +180 ASP 103 ASN 105 +181 ASP 103 SER 106 +182 LYS 104 SER 106 +183 ASN 105 GLY 107 +184 ILE 114 ALA 116 +185 LYS 115 SER 117 +186 ALA 116 SER 118 +187 LEU 120 GLU 122 +188 LEU 120 ASP 123 +189 LEU 120 GLU 124 +190 ASN 121 ASP 123 +191 ASN 121 GLU 124 +192 ASN 121 ILE 125 +193 GLU 122 GLU 124 +194 GLU 122 ILE 125 +195 GLU 122 GLN 126 +196 ASP 123 ILE 125 +197 ASP 123 GLN 126 +198 ASP 123 LYS 127 +199 GLU 124 GLN 126 +200 GLU 124 LYS 127 +201 ILE 125 LYS 127 +202 ILE 125 MET 128 +203 GLN 126 MET 128 +204 GLN 126 VAL 129 +205 GLN 126 ARG 130 +206 LYS 127 VAL 129 +207 LYS 127 ARG 130 +208 LYS 127 ASP 131 +209 MET 128 ARG 130 +210 MET 128 ASP 131 +211 MET 128 ALA 132 +212 VAL 129 ASP 131 +213 VAL 129 ALA 132 +214 ARG 130 ALA 132 +215 ARG 130 GLU 133 +216 ASP 131 GLU 133 +217 ASP 131 ALA 134 +218 ASP 131 ASN 135 +219 ALA 132 ALA 134 +220 ALA 132 ASN 135 +221 GLU 133 ASN 135 +222 ALA 134 ALA 136 +223 ASN 135 GLU 137 +224 ASN 135 ALA 138 +225 ASN 135 ASP 139 +226 ALA 136 ALA 138 +227 ALA 136 ASP 139 +228 GLU 137 ASP 139 +229 GLU 137 ARG 140 +230 GLU 137 LYS 141 +231 ALA 138 ARG 140 +232 ALA 138 LYS 141 +233 ALA 138 PHE 142 +234 ASP 139 LYS 141 +235 ASP 139 PHE 142 +236 ASP 139 GLU 143 +237 ARG 140 PHE 142 +238 ARG 140 GLU 143 +239 LYS 141 GLU 143 +240 LYS 141 GLU 144 +241 PHE 142 GLU 144 +242 PHE 142 LEU 145 +243 GLU 143 LEU 145 +244 GLU 143 VAL 146 +245 GLU 144 VAL 146 +246 GLU 144 GLN 147 +247 LEU 145 GLN 147 +248 LEU 145 THR 148 +249 LEU 145 ARG 149 +250 VAL 146 THR 148 +251 VAL 146 ARG 149 +252 VAL 146 ASN 150 +253 GLN 147 ARG 149 +254 GLN 147 ASN 150 +255 THR 148 ASN 150 +256 THR 148 GLN 151 +257 ARG 149 GLN 151 +258 ARG 149 GLY 152 +259 ASN 150 GLY 152 +260 ASN 150 ASP 153 +261 GLN 151 ASP 153 +262 GLN 151 HIS 154 +263 GLN 151 LEU 155 +264 GLY 152 HIS 154 +265 GLY 152 LEU 155 +266 GLY 152 LEU 156 +267 ASP 153 LEU 155 +268 ASP 153 LEU 156 +269 ASP 153 HIS 157 +270 HIS 154 LEU 156 +271 HIS 154 HIS 157 +272 HIS 154 SER 158 +273 LEU 155 HIS 157 +274 LEU 155 SER 158 +275 LEU 155 THR 159 +276 LEU 156 SER 158 +277 LEU 156 THR 159 +278 HIS 157 THR 159 +279 HIS 157 ARG 160 +280 SER 158 ARG 160 +281 SER 158 LYS 161 +282 SER 158 GLN 162 +283 THR 159 LYS 161 +284 THR 159 GLN 162 +285 ARG 160 GLN 162 +286 ARG 160 VAL 163 +287 LYS 161 VAL 163 +288 LYS 161 GLU 164 +289 GLN 162 GLU 164 +290 GLN 162 GLU 165 +291 VAL 163 GLU 165 +292 VAL 163 ALA 166 +293 GLU 164 ALA 166 +294 GLU 165 GLY 167 +295 ALA 166 ASP 168 +296 ALA 166 LYS 169 +297 GLY 167 LYS 169 +298 ASP 168 LEU 170 +299 LEU 170 ALA 172 +300 LEU 170 ASP 173 +301 LEU 170 ASP 174 +302 PRO 171 ASP 173 +303 PRO 171 ASP 174 +304 PRO 171 LYS 175 +305 ALA 172 ASP 174 +306 ALA 172 LYS 175 +307 ASP 173 LYS 175 +308 ASP 173 THR 176 +309 ASP 174 THR 176 +310 ASP 174 ALA 177 +311 LYS 175 ALA 177 +312 LYS 175 ILE 178 +313 THR 176 ILE 178 +314 THR 176 GLU 179 +315 ALA 177 GLU 179 +316 ALA 177 SER 180 +317 ALA 177 ALA 181 +318 ILE 178 SER 180 +319 ILE 178 ALA 181 +320 ILE 178 LEU 182 +321 GLU 179 ALA 181 +322 GLU 179 LEU 182 +323 SER 180 LEU 182 +324 SER 180 THR 183 +325 ALA 181 THR 183 +326 ALA 181 ALA 184 +327 ALA 181 LEU 185 +328 LEU 182 ALA 184 +329 LEU 182 LEU 185 +330 THR 183 LEU 185 +331 THR 183 GLU 186 +332 THR 183 THR 187 +333 ALA 184 GLU 186 +334 ALA 184 THR 187 +335 ALA 184 ALA 188 +336 LEU 185 THR 187 +337 LEU 185 ALA 188 +338 GLU 186 ALA 188 +339 GLU 186 LEU 189 +340 THR 187 LEU 189 +341 THR 187 LYS 190 +342 ALA 188 LYS 190 +343 LEU 189 GLY 191 +344 GLY 191 ASP 193 +345 GLU 192 LYS 194 +346 ASP 193 ALA 195 +347 ASP 193 ALA 196 +348 LYS 194 ALA 196 +349 LYS 194 ILE 197 +350 LYS 194 GLU 198 +351 ALA 195 ILE 197 +352 ALA 195 GLU 198 +353 ALA 195 ALA 199 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ALA 196 LYS 200 +357 ILE 197 ALA 199 +358 ILE 197 LYS 200 +359 ILE 197 MET 201 +360 GLU 198 LYS 200 +361 GLU 198 MET 201 +362 ALA 199 MET 201 +363 ALA 199 GLN 202 +364 LYS 200 GLN 202 +365 LYS 200 GLU 203 +366 MET 201 GLU 203 +367 MET 201 LEU 204 +368 MET 201 ALA 205 +369 GLN 202 LEU 204 +370 GLN 202 ALA 205 +371 GLN 202 GLN 206 +372 GLU 203 ALA 205 +373 GLU 203 GLN 206 +374 LEU 204 GLN 206 +375 LEU 204 VAL 207 +376 ALA 205 VAL 207 +377 GLN 206 SER 208 +378 VAL 207 GLN 209 +379 SER 208 LYS 210 +380 SER 208 LEU 211 +381 GLN 209 LEU 211 +382 GLN 209 MET 212 +383 LYS 210 MET 212 +384 LYS 210 GLU 213 +385 LYS 210 ILE 214 +386 LEU 211 GLU 213 +387 LEU 211 ILE 214 +388 LEU 211 ALA 215 +389 MET 212 ILE 214 +390 MET 212 ALA 215 +391 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.477185953406 + VDW energy between peptide-group centers: -391.683904096643 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.38546 + 2 VAL 7 ASN 28 -0.50962 + 3 VAL 7 THR 29 -0.50518 + 4 PRO 9 LYS 27 -0.38206 + 5 LEU 10 ALA 26 -0.41393 + 6 LEU 10 GLN 55 -0.48335 + 7 SER 11 ILE 25 -0.64967 + 8 SER 11 GLN 55 -0.93959 + 9 LEU 12 THR 23 -0.47074 + 10 LEU 12 LEU 24 -0.37316 + 11 LEU 12 LEU 54 -0.72433 + 12 GLY 13 MET 21 -0.36260 + 13 GLY 13 THR 22 -0.46783 + 14 GLY 13 VAL 53 -0.58327 + 15 ILE 14 MET 21 -0.43193 + 16 GLU 15 GLY 19 -0.37373 + 17 GLU 15 VAL 20 -0.85593 + 18 THR 16 GLY 18 -0.97071 + 19 GLY 19 ARG 60 -0.60542 + 20 VAL 20 LYS 59 -0.40849 + 21 VAL 20 ARG 60 -0.53095 + 22 PRO 32 ILE 91 -0.36167 + 23 THR 33 ASP 90 -0.50374 + 24 LYS 34 THR 88 -0.30221 + 25 LYS 34 PHE 89 -0.50538 + 26 HIS 35 THR 88 -0.47229 + 27 SER 36 VAL 87 -0.35968 + 28 PHE 39 ARG 219 -0.63797 + 29 SER 40 LEU 220 -0.38079 + 30 THR 41 LEU 220 -0.34129 + 31 GLU 43 ASN 45 -0.86272 + 32 GLU 43 PRO 79 -0.45035 + 33 SER 47 ASP 73 -0.34786 + 34 SER 47 GLY 74 -0.33589 + 35 ALA 48 LEU 72 -0.49189 + 36 VAL 49 THR 223 -0.78039 + 37 SER 50 PHE 70 -0.87848 + 38 ILE 51 GLN 69 -0.99770 + 39 HIS 52 GLY 68 -0.53801 + 40 VAL 53 SER 66 -0.72859 + 41 LEU 54 ASN 64 -0.32448 + 42 LEU 54 LYS 65 -0.51147 + 43 GLN 55 ASN 64 -0.31543 + 44 ARG 60 ALA 62 -0.92303 + 45 ALA 61 ASP 63 -1.00321 + 46 ILE 85 ALA 101 -0.35038 + 47 GLU 86 ALA 101 -0.34288 + 48 PHE 89 HIS 98 -0.38885 + 49 ASP 90 LEU 97 -0.58273 + 50 ILE 91 GLY 95 -0.43522 + 51 ILE 91 ILE 96 -0.46132 + 52 ASP 92 ASP 94 -0.82620 + 53 GLY 95 LYS 115 -0.34103 + 54 ILE 96 ILE 114 -0.36749 + 55 LEU 97 THR 113 -0.60115 + 56 HIS 98 ILE 112 -0.64991 + 57 VAL 99 LYS 111 -0.53630 + 58 SER 100 GLU 109 -0.33335 + 59 SER 100 GLN 110 -0.55911 + 60 LYS 102 GLY 107 -0.39559 + 61 ASP 103 ASN 105 -0.78804 + 62 LYS 115 SER 117 -0.86687 + 63 LEU 120 GLU 124 -0.43773 + 64 ASN 121 ASP 123 -0.99857 + 65 ASN 121 GLU 124 -0.56805 + 66 GLU 122 GLU 124 -1.34903 + 67 GLU 122 ILE 125 -0.63167 + 68 ASP 123 ILE 125 -1.34180 + 69 ASP 123 GLN 126 -0.63511 + 70 GLU 124 GLN 126 -1.69032 + 71 GLU 124 LYS 127 -0.67680 + 72 ILE 125 LYS 127 -1.23274 + 73 ILE 125 MET 128 -0.34647 + 74 GLN 126 MET 128 -1.01043 + 75 GLN 126 VAL 129 -0.55157 + 76 LYS 127 VAL 129 -1.51505 + 77 LYS 127 ARG 130 -0.51120 + 78 MET 128 ARG 130 -0.81881 + 79 MET 128 ASP 131 -0.46932 + 80 VAL 129 ASP 131 -1.14803 + 81 VAL 129 ALA 132 -0.33407 + 82 ARG 130 ALA 132 -0.64896 + 83 ARG 130 GLU 133 -0.31804 + 84 ASP 131 GLU 133 -1.37815 + 85 ASP 131 ALA 134 -0.43261 + 86 ALA 132 ALA 134 -0.87167 + 87 ALA 132 ASN 135 -0.47402 + 88 GLU 133 ASN 135 -1.15413 + 89 ASN 135 GLU 137 -1.41903 + 90 ASN 135 ALA 138 -0.55944 + 91 ALA 136 ALA 138 -0.99250 + 92 ALA 136 ASP 139 -0.45185 + 93 GLU 137 ASP 139 -1.33390 + 94 GLU 137 ARG 140 -0.47658 + 95 ALA 138 ARG 140 -1.13219 + 96 ALA 138 LYS 141 -0.60672 + 97 ASP 139 LYS 141 -1.36023 + 98 ASP 139 PHE 142 -0.52199 + 99 ARG 140 PHE 142 -0.92485 +100 ARG 140 GLU 143 -0.56788 +101 LYS 141 GLU 143 -1.56026 +102 LYS 141 GLU 144 -0.40613 +103 PHE 142 GLU 144 -0.79443 +104 PHE 142 LEU 145 -0.33504 +105 GLU 143 LEU 145 -1.35235 +106 GLU 143 VAL 146 -0.39213 +107 GLU 144 VAL 146 -0.78331 +108 GLU 144 GLN 147 -0.37085 +109 LEU 145 GLN 147 -1.10847 +110 LEU 145 THR 148 -0.43181 +111 VAL 146 THR 148 -0.79553 +112 VAL 146 ARG 149 -0.46891 +113 GLN 147 ARG 149 -1.15899 +114 GLN 147 ASN 150 -0.39855 +115 THR 148 ASN 150 -0.83876 +116 ARG 149 GLN 151 -1.22463 +117 ARG 149 GLY 152 -0.43533 +118 ASN 150 GLY 152 -1.02896 +119 ASN 150 ASP 153 -0.36964 +120 GLN 151 ASP 153 -1.16217 +121 GLN 151 HIS 154 -0.57970 +122 GLY 152 HIS 154 -1.63191 +123 GLY 152 LEU 155 -0.80145 +124 ASP 153 LEU 155 -1.36268 +125 ASP 153 LEU 156 -0.66577 +126 HIS 154 LEU 156 -1.23905 +127 HIS 154 HIS 157 -0.64386 +128 LEU 155 HIS 157 -1.09962 +129 LEU 155 SER 158 -0.51639 +130 LEU 156 SER 158 -0.91445 +131 LEU 156 THR 159 -0.45885 +132 HIS 157 THR 159 -0.89209 +133 SER 158 ARG 160 -0.59001 +134 SER 158 LYS 161 -0.42061 +135 THR 159 LYS 161 -1.40925 +136 THR 159 GLN 162 -0.37166 +137 ARG 160 GLN 162 -0.57832 +138 LYS 161 VAL 163 -1.18162 +139 LYS 161 GLU 164 -0.49409 +140 GLN 162 GLU 164 -1.08935 +141 GLN 162 GLU 165 -0.44183 +142 VAL 163 GLU 165 -1.36549 +143 VAL 163 ALA 166 -0.44836 +144 GLU 164 ALA 166 -1.05333 +145 ALA 166 ASP 168 -0.88091 +146 ALA 166 LYS 169 -0.42551 +147 GLY 167 LYS 169 -0.64990 +148 PRO 171 ASP 173 -1.28408 +149 PRO 171 ASP 174 -0.69497 +150 ALA 172 ASP 174 -1.43710 +151 ALA 172 LYS 175 -0.51929 +152 ASP 173 LYS 175 -0.90689 +153 ASP 174 THR 176 -0.79733 +154 ASP 174 ALA 177 -0.34279 +155 LYS 175 ALA 177 -0.96572 +156 LYS 175 ILE 178 -0.42594 +157 THR 176 ILE 178 -0.97648 +158 THR 176 GLU 179 -0.36761 +159 ALA 177 GLU 179 -0.97141 +160 ALA 177 SER 180 -0.45844 +161 ILE 178 SER 180 -1.24533 +162 ILE 178 ALA 181 -0.57347 +163 GLU 179 ALA 181 -1.17047 +164 GLU 179 LEU 182 -0.46669 +165 SER 180 LEU 182 -1.04414 +166 SER 180 THR 183 -0.44557 +167 ALA 181 THR 183 -1.10538 +168 ALA 181 ALA 184 -0.51056 +169 LEU 182 ALA 184 -1.17744 +170 LEU 182 LEU 185 -0.51741 +171 THR 183 LEU 185 -1.16728 +172 THR 183 GLU 186 -0.48247 +173 ALA 184 GLU 186 -1.24663 +174 ALA 184 THR 187 -0.68212 +175 LEU 185 THR 187 -1.50803 +176 LEU 185 ALA 188 -0.64555 +177 GLU 186 ALA 188 -1.16541 +178 GLU 186 LEU 189 -0.37420 +179 THR 187 LEU 189 -1.06318 +180 ALA 188 LYS 190 -0.64417 +181 ASP 193 ALA 195 -0.97107 +182 ASP 193 ALA 196 -0.39061 +183 LYS 194 ALA 196 -1.22574 +184 LYS 194 ILE 197 -0.60495 +185 ALA 195 ILE 197 -1.27781 +186 ALA 195 GLU 198 -0.83399 +187 ALA 196 GLU 198 -1.51238 +188 ALA 196 ALA 199 -0.60180 +189 ILE 197 ALA 199 -1.04920 +190 ILE 197 LYS 200 -0.55272 +191 GLU 198 LYS 200 -1.25802 +192 GLU 198 MET 201 -0.40247 +193 ALA 199 MET 201 -0.85092 +194 ALA 199 GLN 202 -0.37693 +195 LYS 200 GLN 202 -1.44207 +196 LYS 200 GLU 203 -0.52081 +197 MET 201 GLU 203 -1.21435 +198 MET 201 LEU 204 -0.59602 +199 GLN 202 LEU 204 -1.72274 +200 GLN 202 ALA 205 -0.85680 +201 GLU 203 ALA 205 -1.42555 +202 GLU 203 GLN 206 -0.38145 +203 LEU 204 GLN 206 -0.90413 +204 LEU 204 VAL 207 -0.30766 +205 ALA 205 VAL 207 -0.55268 +206 SER 208 LYS 210 -1.09605 +207 SER 208 LEU 211 -0.50559 +208 GLN 209 LEU 211 -1.03347 +209 GLN 209 MET 212 -0.42387 +210 LYS 210 MET 212 -1.18874 +211 LYS 210 GLU 213 -0.50193 +212 LEU 211 GLU 213 -1.29967 +213 LEU 211 ILE 214 -0.84016 +214 MET 212 ILE 214 -1.56216 +215 MET 212 ALA 215 -0.61794 +216 GLU 213 ALA 215 -0.95702 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.38546 + 2 VAL 7 ASN 28 -0.50962 + 3 PRO 9 LYS 27 -0.38206 + 4 LEU 10 ALA 26 -0.41393 + 5 SER 11 ILE 25 -0.64967 + 6 SER 11 GLN 55 -0.93959 + 7 LEU 12 THR 23 -0.47074 + 8 LEU 12 LEU 54 -0.72433 + 9 GLY 13 THR 22 -0.46783 + 10 GLY 13 VAL 53 -0.58327 + 11 ILE 14 MET 21 -0.43193 + 12 GLU 15 VAL 20 -0.85593 + 13 THR 16 GLY 18 -0.97071 + 14 GLY 19 ARG 60 -0.60542 + 15 VAL 20 LYS 59 -0.40849 + 16 PRO 32 ILE 91 -0.36167 + 17 THR 33 ASP 90 -0.50374 + 18 LYS 34 PHE 89 -0.50538 + 19 HIS 35 THR 88 -0.47229 + 20 SER 36 VAL 87 -0.35968 + 21 PHE 39 ARG 219 -0.63797 + 22 SER 40 LEU 220 -0.38079 + 23 GLU 43 ASN 45 -0.86272 + 24 GLU 43 PRO 79 -0.45035 + 25 SER 47 ASP 73 -0.34786 + 26 ALA 48 LEU 72 -0.49189 + 27 VAL 49 THR 223 -0.78039 + 28 SER 50 PHE 70 -0.87848 + 29 ILE 51 GLN 69 -0.99770 + 30 HIS 52 GLY 68 -0.53801 + 31 VAL 53 SER 66 -0.72859 + 32 LEU 54 LYS 65 -0.51147 + 33 GLN 55 ASN 64 -0.31543 + 34 ARG 60 ALA 62 -0.92303 + 35 ALA 61 ASP 63 -1.00321 + 36 ILE 85 ALA 101 -0.35038 + 37 PHE 89 HIS 98 -0.38885 + 38 ASP 90 LEU 97 -0.58273 + 39 ILE 91 ILE 96 -0.46132 + 40 ASP 92 ASP 94 -0.82620 + 41 GLY 95 LYS 115 -0.34103 + 42 ILE 96 ILE 114 -0.36749 + 43 LEU 97 THR 113 -0.60115 + 44 HIS 98 ILE 112 -0.64991 + 45 VAL 99 LYS 111 -0.53630 + 46 SER 100 GLN 110 -0.55911 + 47 LYS 102 GLY 107 -0.39559 + 48 ASP 103 ASN 105 -0.78804 + 49 LYS 115 SER 117 -0.86687 + 50 LEU 120 GLU 124 -0.43773 + 51 ASN 121 ASP 123 -0.99857 + 52 ASN 121 GLU 124 -0.56805 + 53 GLU 122 GLU 124 -1.34903 + 54 GLU 122 ILE 125 -0.63167 + 55 ASP 123 ILE 125 -1.34180 + 56 ASP 123 GLN 126 -0.63511 + 57 GLU 124 GLN 126 -1.69032 + 58 GLU 124 LYS 127 -0.67680 + 59 ILE 125 LYS 127 -1.23274 + 60 ILE 125 MET 128 -0.34647 + 61 GLN 126 MET 128 -1.01043 + 62 GLN 126 VAL 129 -0.55157 + 63 LYS 127 VAL 129 -1.51505 + 64 LYS 127 ARG 130 -0.51120 + 65 MET 128 ARG 130 -0.81881 + 66 MET 128 ASP 131 -0.46932 + 67 VAL 129 ASP 131 -1.14803 + 68 VAL 129 ALA 132 -0.33407 + 69 ARG 130 ALA 132 -0.64896 + 70 ARG 130 GLU 133 -0.31804 + 71 ASP 131 GLU 133 -1.37815 + 72 ASP 131 ALA 134 -0.43261 + 73 ALA 132 ALA 134 -0.87167 + 74 ALA 132 ASN 135 -0.47402 + 75 GLU 133 ASN 135 -1.15413 + 76 ASN 135 GLU 137 -1.41903 + 77 ASN 135 ALA 138 -0.55944 + 78 ALA 136 ALA 138 -0.99250 + 79 ALA 136 ASP 139 -0.45185 + 80 GLU 137 ASP 139 -1.33390 + 81 GLU 137 ARG 140 -0.47658 + 82 ALA 138 ARG 140 -1.13219 + 83 ALA 138 LYS 141 -0.60672 + 84 ASP 139 LYS 141 -1.36023 + 85 ASP 139 PHE 142 -0.52199 + 86 ARG 140 PHE 142 -0.92485 + 87 ARG 140 GLU 143 -0.56788 + 88 LYS 141 GLU 143 -1.56026 + 89 LYS 141 GLU 144 -0.40613 + 90 PHE 142 GLU 144 -0.79443 + 91 PHE 142 LEU 145 -0.33504 + 92 GLU 143 LEU 145 -1.35235 + 93 GLU 143 VAL 146 -0.39213 + 94 GLU 144 VAL 146 -0.78331 + 95 GLU 144 GLN 147 -0.37085 + 96 LEU 145 GLN 147 -1.10847 + 97 LEU 145 THR 148 -0.43181 + 98 VAL 146 THR 148 -0.79553 + 99 VAL 146 ARG 149 -0.46891 +100 GLN 147 ARG 149 -1.15899 +101 GLN 147 ASN 150 -0.39855 +102 THR 148 ASN 150 -0.83876 +103 ARG 149 GLN 151 -1.22463 +104 ARG 149 GLY 152 -0.43533 +105 ASN 150 GLY 152 -1.02896 +106 ASN 150 ASP 153 -0.36964 +107 GLN 151 ASP 153 -1.16217 +108 GLN 151 HIS 154 -0.57970 +109 GLY 152 HIS 154 -1.63191 +110 GLY 152 LEU 155 -0.80145 +111 ASP 153 LEU 155 -1.36268 +112 ASP 153 LEU 156 -0.66577 +113 HIS 154 LEU 156 -1.23905 +114 HIS 154 HIS 157 -0.64386 +115 LEU 155 HIS 157 -1.09962 +116 LEU 155 SER 158 -0.51639 +117 LEU 156 SER 158 -0.91445 +118 LEU 156 THR 159 -0.45885 +119 HIS 157 THR 159 -0.89209 +120 SER 158 ARG 160 -0.59001 +121 SER 158 LYS 161 -0.42061 +122 THR 159 LYS 161 -1.40925 +123 THR 159 GLN 162 -0.37166 +124 ARG 160 GLN 162 -0.57832 +125 LYS 161 VAL 163 -1.18162 +126 LYS 161 GLU 164 -0.49409 +127 GLN 162 GLU 164 -1.08935 +128 GLN 162 GLU 165 -0.44183 +129 VAL 163 GLU 165 -1.36549 +130 VAL 163 ALA 166 -0.44836 +131 GLU 164 ALA 166 -1.05333 +132 ALA 166 ASP 168 -0.88091 +133 ALA 166 LYS 169 -0.42551 +134 GLY 167 LYS 169 -0.64990 +135 PRO 171 ASP 173 -1.28408 +136 PRO 171 ASP 174 -0.69497 +137 ALA 172 ASP 174 -1.43710 +138 ALA 172 LYS 175 -0.51929 +139 ASP 173 LYS 175 -0.90689 +140 ASP 174 THR 176 -0.79733 +141 ASP 174 ALA 177 -0.34279 +142 LYS 175 ALA 177 -0.96572 +143 LYS 175 ILE 178 -0.42594 +144 THR 176 ILE 178 -0.97648 +145 THR 176 GLU 179 -0.36761 +146 ALA 177 GLU 179 -0.97141 +147 ALA 177 SER 180 -0.45844 +148 ILE 178 SER 180 -1.24533 +149 ILE 178 ALA 181 -0.57347 +150 GLU 179 ALA 181 -1.17047 +151 GLU 179 LEU 182 -0.46669 +152 SER 180 LEU 182 -1.04414 +153 SER 180 THR 183 -0.44557 +154 ALA 181 THR 183 -1.10538 +155 ALA 181 ALA 184 -0.51056 +156 LEU 182 ALA 184 -1.17744 +157 LEU 182 LEU 185 -0.51741 +158 THR 183 LEU 185 -1.16728 +159 THR 183 GLU 186 -0.48247 +160 ALA 184 GLU 186 -1.24663 +161 ALA 184 THR 187 -0.68212 +162 LEU 185 THR 187 -1.50803 +163 LEU 185 ALA 188 -0.64555 +164 GLU 186 ALA 188 -1.16541 +165 GLU 186 LEU 189 -0.37420 +166 THR 187 LEU 189 -1.06318 +167 ALA 188 LYS 190 -0.64417 +168 ASP 193 ALA 195 -0.97107 +169 ASP 193 ALA 196 -0.39061 +170 LYS 194 ALA 196 -1.22574 +171 LYS 194 ILE 197 -0.60495 +172 ALA 195 ILE 197 -1.27781 +173 ALA 195 GLU 198 -0.83399 +174 ALA 196 GLU 198 -1.51238 +175 ALA 196 ALA 199 -0.60180 +176 ILE 197 ALA 199 -1.04920 +177 ILE 197 LYS 200 -0.55272 +178 GLU 198 LYS 200 -1.25802 +179 GLU 198 MET 201 -0.40247 +180 ALA 199 MET 201 -0.85092 +181 ALA 199 GLN 202 -0.37693 +182 LYS 200 GLN 202 -1.44207 +183 LYS 200 GLU 203 -0.52081 +184 MET 201 GLU 203 -1.21435 +185 MET 201 LEU 204 -0.59602 +186 GLN 202 LEU 204 -1.72274 +187 GLN 202 ALA 205 -0.85680 +188 GLU 203 ALA 205 -1.42555 +189 GLU 203 GLN 206 -0.38145 +190 LEU 204 GLN 206 -0.90413 +191 LEU 204 VAL 207 -0.30766 +192 ALA 205 VAL 207 -0.55268 +193 SER 208 LYS 210 -1.09605 +194 SER 208 LEU 211 -0.50559 +195 GLN 209 LEU 211 -1.03347 +196 GLN 209 MET 212 -0.42387 +197 LYS 210 MET 212 -1.18874 +198 LYS 210 GLU 213 -0.50193 +199 LEU 211 GLU 213 -1.29967 +200 LEU 211 ILE 214 -0.84016 +201 MET 212 ILE 214 -1.56216 +202 MET 212 ALA 215 -0.61794 +203 GLU 213 ALA 215 -0.95702 +Helix 1 121 135 +Helix 2 136 151 +Helix 3 152 160 +Helix 4 173 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 152 + helix 153 161 + helix 174 191 + helix 194 209 + helix 210 216 + roznica 0.363696998378915 1 + roznica 0.363598231466824 1 + roznica 0.363505604938419 1 + roznica 0.363419172089193 1 + roznica 0.363338989131324 1 + roznica 0.363265115010910 1 + roznica 0.363197611095343 1 + roznica 0.363136540689794 1 + roznica 0.363081968430268 1 +Velocities reset to random values, time 10.00 +Momenta zeroed out, time 10.00 + roznica 0.363045099555616 1 +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ILE 25 + 14 LEU 10 ALA 26 + 15 LEU 10 LYS 27 + 16 LEU 10 GLN 55 + 17 LEU 10 GLY 56 + 18 SER 11 THR 23 + 19 SER 11 LEU 24 + 20 SER 11 ILE 25 + 21 SER 11 ALA 26 + 22 SER 11 LEU 54 + 23 SER 11 GLN 55 + 24 SER 11 GLY 56 + 25 LEU 12 THR 22 + 26 LEU 12 THR 23 + 27 LEU 12 LEU 24 + 28 LEU 12 VAL 53 + 29 LEU 12 LEU 54 + 30 LEU 12 GLN 55 + 31 GLY 13 MET 21 + 32 GLY 13 THR 22 + 33 GLY 13 THR 23 + 34 GLY 13 HIS 52 + 35 GLY 13 VAL 53 + 36 GLY 13 LEU 54 + 37 ILE 14 VAL 20 + 38 ILE 14 MET 21 + 39 ILE 14 HIS 52 + 40 GLU 15 MET 17 + 41 GLU 15 GLY 18 + 42 GLU 15 GLY 19 + 43 GLU 15 VAL 20 + 44 GLU 15 MET 21 + 45 GLU 15 LEU 221 + 46 THR 16 GLY 18 + 47 THR 16 GLY 19 + 48 THR 16 LEU 220 + 49 THR 16 LEU 221 + 50 MET 17 GLY 19 + 51 GLY 19 LYS 59 + 52 GLY 19 ARG 60 + 53 VAL 20 LYS 59 + 54 VAL 20 ARG 60 + 55 THR 23 ILE 25 + 56 ALA 26 ASN 28 + 57 LYS 27 THR 29 + 58 THR 30 PRO 32 + 59 ILE 31 THR 33 + 60 ILE 31 ILE 91 + 61 ILE 31 ASP 92 + 62 PRO 32 ASP 90 + 63 PRO 32 ILE 91 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 GLU 86 + 73 VAL 38 GLN 84 + 74 VAL 38 ILE 85 + 75 VAL 38 ASN 218 + 76 PHE 39 PRO 83 + 77 PHE 39 GLN 84 + 78 PHE 39 ASN 218 + 79 PHE 39 ARG 219 + 80 PHE 39 LEU 220 + 81 SER 40 ARG 80 + 82 SER 40 GLY 81 + 83 SER 40 MET 82 + 84 SER 40 PRO 83 + 85 SER 40 ARG 219 + 86 SER 40 LEU 220 + 87 THR 41 GLU 43 + 88 THR 41 ARG 80 + 89 THR 41 LEU 220 + 90 THR 41 LEU 221 + 91 ALA 42 ARG 80 + 92 GLU 43 ASN 45 + 93 GLU 43 PRO 79 + 94 ASP 44 GLN 46 + 95 ASP 44 PRO 77 + 96 ASP 44 ALA 78 + 97 ASP 44 PRO 79 + 98 ASN 45 SER 47 + 99 ASN 45 PRO 77 +100 GLN 46 ALA 48 +101 SER 47 ASP 73 +102 SER 47 GLY 74 +103 ALA 48 ASN 71 +104 ALA 48 LEU 72 +105 ALA 48 ASP 73 +106 ALA 48 THR 223 +107 VAL 49 PHE 70 +108 VAL 49 ASN 71 +109 VAL 49 LEU 222 +110 VAL 49 THR 223 +111 SER 50 GLN 69 +112 SER 50 PHE 70 +113 SER 50 ASN 71 +114 ILE 51 GLY 68 +115 ILE 51 GLN 69 +116 ILE 51 PHE 70 +117 HIS 52 SER 66 +118 HIS 52 LEU 67 +119 HIS 52 GLY 68 +120 HIS 52 GLN 69 +121 VAL 53 LYS 65 +122 VAL 53 SER 66 +123 VAL 53 LEU 67 +124 LEU 54 ASN 64 +125 LEU 54 LYS 65 +126 LEU 54 SER 66 +127 GLN 55 ASN 64 +128 GLY 56 ARG 58 +129 GLU 57 LYS 59 +130 ARG 58 ARG 60 +131 LYS 59 ALA 61 +132 ARG 60 ALA 62 +133 ARG 60 ASP 63 +134 ALA 61 ASP 63 +135 ALA 62 ASN 64 +136 LYS 65 LEU 67 +137 SER 66 GLY 68 +138 ILE 75 PRO 77 +139 ALA 78 ARG 80 +140 PRO 79 GLY 81 +141 ARG 80 MET 82 +142 GLY 81 PRO 83 +143 ILE 85 ALA 101 +144 ILE 85 LYS 102 +145 GLU 86 SER 100 +146 GLU 86 ALA 101 +147 VAL 87 VAL 99 +148 VAL 87 SER 100 +149 THR 88 HIS 98 +150 THR 88 VAL 99 +151 PHE 89 LEU 97 +152 PHE 89 HIS 98 +153 ASP 90 ILE 96 +154 ASP 90 LEU 97 +155 ILE 91 ALA 93 +156 ILE 91 ASP 94 +157 ILE 91 GLY 95 +158 ILE 91 ILE 96 +159 ILE 91 LEU 97 +160 ASP 92 ASP 94 +161 ASP 92 GLY 95 +162 ALA 93 GLY 95 +163 ASP 94 ILE 96 +164 GLY 95 LYS 115 +165 ILE 96 THR 113 +166 ILE 96 ILE 114 +167 ILE 96 LYS 115 +168 LEU 97 ILE 112 +169 LEU 97 THR 113 +170 HIS 98 LYS 111 +171 HIS 98 ILE 112 +172 HIS 98 THR 113 +173 VAL 99 GLN 110 +174 VAL 99 LYS 111 +175 SER 100 GLU 109 +176 SER 100 GLN 110 +177 ALA 101 LYS 108 +178 ALA 101 GLU 109 +179 LYS 102 LYS 104 +180 LYS 102 SER 106 +181 LYS 102 GLY 107 +182 LYS 102 LYS 108 +183 ASP 103 ASN 105 +184 ASP 103 SER 106 +185 LYS 104 SER 106 +186 ASN 105 GLY 107 +187 ILE 114 ALA 116 +188 LYS 115 SER 117 +189 ALA 116 SER 118 +190 LEU 120 GLU 122 +191 LEU 120 ASP 123 +192 LEU 120 GLU 124 +193 ASN 121 ASP 123 +194 ASN 121 GLU 124 +195 ASN 121 ILE 125 +196 GLU 122 GLU 124 +197 GLU 122 ILE 125 +198 GLU 122 GLN 126 +199 ASP 123 ILE 125 +200 ASP 123 GLN 126 +201 ASP 123 LYS 127 +202 GLU 124 GLN 126 +203 GLU 124 LYS 127 +204 ILE 125 LYS 127 +205 ILE 125 MET 128 +206 GLN 126 MET 128 +207 GLN 126 VAL 129 +208 GLN 126 ARG 130 +209 LYS 127 VAL 129 +210 LYS 127 ARG 130 +211 LYS 127 ASP 131 +212 MET 128 ARG 130 +213 MET 128 ASP 131 +214 MET 128 ALA 132 +215 VAL 129 ASP 131 +216 VAL 129 ALA 132 +217 ARG 130 ALA 132 +218 ARG 130 GLU 133 +219 ASP 131 GLU 133 +220 ASP 131 ALA 134 +221 ASP 131 ASN 135 +222 ALA 132 ALA 134 +223 ALA 132 ASN 135 +224 GLU 133 ASN 135 +225 ALA 134 ALA 136 +226 ASN 135 GLU 137 +227 ASN 135 ALA 138 +228 ASN 135 ASP 139 +229 ALA 136 ALA 138 +230 ALA 136 ASP 139 +231 GLU 137 ASP 139 +232 GLU 137 ARG 140 +233 GLU 137 LYS 141 +234 ALA 138 ARG 140 +235 ALA 138 LYS 141 +236 ALA 138 PHE 142 +237 ASP 139 LYS 141 +238 ASP 139 PHE 142 +239 ASP 139 GLU 143 +240 ARG 140 PHE 142 +241 ARG 140 GLU 143 +242 LYS 141 GLU 143 +243 LYS 141 GLU 144 +244 PHE 142 GLU 144 +245 PHE 142 LEU 145 +246 GLU 143 LEU 145 +247 GLU 143 VAL 146 +248 GLU 144 VAL 146 +249 GLU 144 GLN 147 +250 LEU 145 GLN 147 +251 LEU 145 THR 148 +252 LEU 145 ARG 149 +253 VAL 146 THR 148 +254 VAL 146 ARG 149 +255 VAL 146 ASN 150 +256 GLN 147 ARG 149 +257 GLN 147 ASN 150 +258 THR 148 ASN 150 +259 THR 148 GLN 151 +260 ARG 149 GLN 151 +261 ARG 149 GLY 152 +262 ASN 150 GLY 152 +263 ASN 150 ASP 153 +264 GLN 151 ASP 153 +265 GLN 151 HIS 154 +266 GLN 151 LEU 155 +267 GLY 152 HIS 154 +268 GLY 152 LEU 155 +269 GLY 152 LEU 156 +270 ASP 153 LEU 155 +271 ASP 153 LEU 156 +272 ASP 153 HIS 157 +273 HIS 154 LEU 156 +274 HIS 154 HIS 157 +275 HIS 154 SER 158 +276 LEU 155 HIS 157 +277 LEU 155 SER 158 +278 LEU 155 THR 159 +279 LEU 156 SER 158 +280 LEU 156 THR 159 +281 HIS 157 THR 159 +282 HIS 157 ARG 160 +283 SER 158 ARG 160 +284 SER 158 LYS 161 +285 SER 158 GLN 162 +286 THR 159 LYS 161 +287 THR 159 GLN 162 +288 ARG 160 GLN 162 +289 ARG 160 VAL 163 +290 LYS 161 VAL 163 +291 LYS 161 GLU 164 +292 GLN 162 GLU 164 +293 GLN 162 GLU 165 +294 VAL 163 GLU 165 +295 VAL 163 ALA 166 +296 GLU 164 ALA 166 +297 GLU 165 GLY 167 +298 ALA 166 ASP 168 +299 ALA 166 LYS 169 +300 GLY 167 LYS 169 +301 ASP 168 LEU 170 +302 LEU 170 ALA 172 +303 LEU 170 ASP 173 +304 LEU 170 ASP 174 +305 PRO 171 ASP 173 +306 PRO 171 ASP 174 +307 PRO 171 LYS 175 +308 ALA 172 ASP 174 +309 ALA 172 LYS 175 +310 ASP 173 LYS 175 +311 ASP 173 THR 176 +312 ASP 174 THR 176 +313 ASP 174 ALA 177 +314 LYS 175 ALA 177 +315 LYS 175 ILE 178 +316 THR 176 ILE 178 +317 THR 176 GLU 179 +318 ALA 177 GLU 179 +319 ALA 177 SER 180 +320 ALA 177 ALA 181 +321 ILE 178 SER 180 +322 ILE 178 ALA 181 +323 ILE 178 LEU 182 +324 GLU 179 ALA 181 +325 GLU 179 LEU 182 +326 SER 180 LEU 182 +327 SER 180 THR 183 +328 SER 180 ALA 184 +329 ALA 181 THR 183 +330 ALA 181 ALA 184 +331 ALA 181 LEU 185 +332 LEU 182 ALA 184 +333 LEU 182 LEU 185 +334 THR 183 LEU 185 +335 THR 183 GLU 186 +336 THR 183 THR 187 +337 ALA 184 GLU 186 +338 ALA 184 THR 187 +339 ALA 184 ALA 188 +340 LEU 185 THR 187 +341 LEU 185 ALA 188 +342 GLU 186 ALA 188 +343 GLU 186 LEU 189 +344 THR 187 LEU 189 +345 THR 187 LYS 190 +346 ALA 188 LYS 190 +347 LEU 189 GLY 191 +348 GLY 191 ASP 193 +349 GLU 192 LYS 194 +350 ASP 193 ALA 195 +351 ASP 193 ALA 196 +352 LYS 194 ALA 196 +353 LYS 194 ILE 197 +354 LYS 194 GLU 198 +355 ALA 195 ILE 197 +356 ALA 195 GLU 198 +357 ALA 195 ALA 199 +358 ALA 196 GLU 198 +359 ALA 196 ALA 199 +360 ALA 196 LYS 200 +361 ILE 197 ALA 199 +362 ILE 197 LYS 200 +363 ILE 197 MET 201 +364 GLU 198 LYS 200 +365 GLU 198 MET 201 +366 ALA 199 MET 201 +367 ALA 199 GLN 202 +368 LYS 200 GLN 202 +369 LYS 200 GLU 203 +370 MET 201 GLU 203 +371 MET 201 LEU 204 +372 MET 201 ALA 205 +373 GLN 202 LEU 204 +374 GLN 202 ALA 205 +375 GLN 202 GLN 206 +376 GLU 203 ALA 205 +377 GLU 203 GLN 206 +378 LEU 204 GLN 206 +379 LEU 204 VAL 207 +380 ALA 205 VAL 207 +381 GLN 206 SER 208 +382 VAL 207 GLN 209 +383 SER 208 LYS 210 +384 SER 208 LEU 211 +385 GLN 209 LEU 211 +386 GLN 209 MET 212 +387 LYS 210 MET 212 +388 LYS 210 GLU 213 +389 LYS 210 ILE 214 +390 LEU 211 GLU 213 +391 LEU 211 ILE 214 +392 LEU 211 ALA 215 +393 MET 212 ILE 214 +394 MET 212 ALA 215 +395 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -212.622191993633 + VDW energy between peptide-group centers: -391.472729480037 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.38390 + 2 VAL 7 ASN 28 -0.50799 + 3 VAL 7 THR 29 -0.50452 + 4 PRO 9 LYS 27 -0.38199 + 5 LEU 10 ALA 26 -0.41383 + 6 LEU 10 GLN 55 -0.48064 + 7 SER 11 ILE 25 -0.64435 + 8 SER 11 GLN 55 -0.94726 + 9 LEU 12 THR 23 -0.46890 + 10 LEU 12 LEU 24 -0.37251 + 11 LEU 12 LEU 54 -0.73104 + 12 GLY 13 MET 21 -0.36431 + 13 GLY 13 THR 22 -0.46900 + 14 GLY 13 VAL 53 -0.58617 + 15 ILE 14 MET 21 -0.43504 + 16 GLU 15 GLY 19 -0.37034 + 17 GLU 15 VAL 20 -0.85667 + 18 THR 16 GLY 18 -0.96333 + 19 GLY 19 ARG 60 -0.60405 + 20 VAL 20 LYS 59 -0.40709 + 21 VAL 20 ARG 60 -0.53041 + 22 PRO 32 ILE 91 -0.36266 + 23 THR 33 ASP 90 -0.50568 + 24 LYS 34 THR 88 -0.30229 + 25 LYS 34 PHE 89 -0.50665 + 26 HIS 35 THR 88 -0.47629 + 27 SER 36 VAL 87 -0.35799 + 28 PHE 39 ARG 219 -0.63263 + 29 SER 40 LEU 220 -0.38245 + 30 THR 41 LEU 220 -0.34106 + 31 GLU 43 ASN 45 -0.87463 + 32 GLU 43 PRO 79 -0.44559 + 33 SER 47 ASP 73 -0.34794 + 34 SER 47 GLY 74 -0.33534 + 35 ALA 48 LEU 72 -0.49126 + 36 VAL 49 THR 223 -0.78836 + 37 SER 50 PHE 70 -0.88122 + 38 ILE 51 GLN 69 -0.99630 + 39 HIS 52 GLY 68 -0.53549 + 40 VAL 53 SER 66 -0.71787 + 41 LEU 54 ASN 64 -0.32393 + 42 LEU 54 LYS 65 -0.50824 + 43 GLN 55 ASN 64 -0.31711 + 44 ARG 60 ALA 62 -0.92529 + 45 ALA 61 ASP 63 -1.00217 + 46 ILE 85 ALA 101 -0.34435 + 47 GLU 86 ALA 101 -0.34649 + 48 PHE 89 HIS 98 -0.38829 + 49 ASP 90 LEU 97 -0.58050 + 50 ILE 91 GLY 95 -0.43530 + 51 ILE 91 ILE 96 -0.46111 + 52 ASP 92 ASP 94 -0.83231 + 53 GLY 95 LYS 115 -0.34414 + 54 ILE 96 ILE 114 -0.36875 + 55 LEU 97 THR 113 -0.60074 + 56 HIS 98 ILE 112 -0.65283 + 57 VAL 99 LYS 111 -0.54013 + 58 SER 100 GLU 109 -0.33279 + 59 SER 100 GLN 110 -0.56175 + 60 LYS 102 GLY 107 -0.38859 + 61 ASP 103 ASN 105 -0.78869 + 62 LYS 115 SER 117 -0.85983 + 63 LEU 120 GLU 124 -0.43461 + 64 ASN 121 ASP 123 -0.99340 + 65 ASN 121 GLU 124 -0.56861 + 66 GLU 122 GLU 124 -1.35401 + 67 GLU 122 ILE 125 -0.63708 + 68 ASP 123 ILE 125 -1.35298 + 69 ASP 123 GLN 126 -0.64001 + 70 GLU 124 GLN 126 -1.70275 + 71 GLU 124 LYS 127 -0.68315 + 72 ILE 125 LYS 127 -1.23364 + 73 ILE 125 MET 128 -0.34549 + 74 GLN 126 MET 128 -0.99580 + 75 GLN 126 VAL 129 -0.54312 + 76 LYS 127 VAL 129 -1.50481 + 77 LYS 127 ARG 130 -0.50865 + 78 MET 128 ARG 130 -0.81397 + 79 MET 128 ASP 131 -0.47128 + 80 VAL 129 ASP 131 -1.16047 + 81 VAL 129 ALA 132 -0.34026 + 82 ARG 130 ALA 132 -0.65950 + 83 ARG 130 GLU 133 -0.31973 + 84 ASP 131 GLU 133 -1.36537 + 85 ASP 131 ALA 134 -0.42930 + 86 ALA 132 ALA 134 -0.86786 + 87 ALA 132 ASN 135 -0.46829 + 88 GLU 133 ASN 135 -1.14673 + 89 ASN 135 GLU 137 -1.41024 + 90 ASN 135 ALA 138 -0.55898 + 91 ALA 136 ALA 138 -0.98754 + 92 ALA 136 ASP 139 -0.44945 + 93 GLU 137 ASP 139 -1.32867 + 94 GLU 137 ARG 140 -0.47512 + 95 ALA 138 ARG 140 -1.12784 + 96 ALA 138 LYS 141 -0.61064 + 97 ASP 139 LYS 141 -1.37226 + 98 ASP 139 PHE 142 -0.52930 + 99 ARG 140 PHE 142 -0.93214 +100 ARG 140 GLU 143 -0.56964 +101 LYS 141 GLU 143 -1.55209 +102 LYS 141 GLU 144 -0.40266 +103 PHE 142 GLU 144 -0.79008 +104 PHE 142 LEU 145 -0.33129 +105 GLU 143 LEU 145 -1.33630 +106 GLU 143 VAL 146 -0.39103 +107 GLU 144 VAL 146 -0.79239 +108 GLU 144 GLN 147 -0.37214 +109 LEU 145 GLN 147 -1.10666 +110 LEU 145 THR 148 -0.43451 +111 VAL 146 THR 148 -0.80397 +112 VAL 146 ARG 149 -0.47062 +113 GLN 147 ARG 149 -1.15859 +114 GLN 147 ASN 150 -0.39880 +115 THR 148 ASN 150 -0.84544 +116 ARG 149 GLN 151 -1.21541 +117 ARG 149 GLY 152 -0.43321 +118 ASN 150 GLY 152 -1.03601 +119 ASN 150 ASP 153 -0.37029 +120 GLN 151 ASP 153 -1.16393 +121 GLN 151 HIS 154 -0.57826 +122 GLY 152 HIS 154 -1.62976 +123 GLY 152 LEU 155 -0.79934 +124 ASP 153 LEU 155 -1.36123 +125 ASP 153 LEU 156 -0.66825 +126 HIS 154 LEU 156 -1.24725 +127 HIS 154 HIS 157 -0.64930 +128 LEU 155 HIS 157 -1.10628 +129 LEU 155 SER 158 -0.51837 +130 LEU 156 SER 158 -0.91567 +131 LEU 156 THR 159 -0.45670 +132 HIS 157 THR 159 -0.88567 +133 SER 158 ARG 160 -0.58968 +134 SER 158 LYS 161 -0.42229 +135 THR 159 LYS 161 -1.42513 +136 THR 159 GLN 162 -0.37229 +137 ARG 160 GLN 162 -0.57865 +138 LYS 161 VAL 163 -1.18750 +139 LYS 161 GLU 164 -0.50018 +140 GLN 162 GLU 164 -1.10796 +141 GLN 162 GLU 165 -0.44571 +142 VAL 163 GLU 165 -1.37307 +143 VAL 163 ALA 166 -0.44957 +144 GLU 164 ALA 166 -1.03734 +145 ALA 166 ASP 168 -0.88111 +146 ALA 166 LYS 169 -0.42569 +147 GLY 167 LYS 169 -0.65005 +148 PRO 171 ASP 173 -1.27557 +149 PRO 171 ASP 174 -0.69550 +150 ALA 172 ASP 174 -1.45112 +151 ALA 172 LYS 175 -0.52381 +152 ASP 173 LYS 175 -0.90805 +153 ASP 174 THR 176 -0.79585 +154 ASP 174 ALA 177 -0.34230 +155 LYS 175 ALA 177 -0.96185 +156 LYS 175 ILE 178 -0.42716 +157 THR 176 ILE 178 -0.98375 +158 THR 176 GLU 179 -0.36710 +159 ALA 177 GLU 179 -0.97539 +160 ALA 177 SER 180 -0.45361 +161 ILE 178 SER 180 -1.22138 +162 ILE 178 ALA 181 -0.56588 +163 GLU 179 ALA 181 -1.17256 +164 GLU 179 LEU 182 -0.46844 +165 SER 180 LEU 182 -1.04937 +166 SER 180 THR 183 -0.44986 +167 ALA 181 THR 183 -1.10851 +168 ALA 181 ALA 184 -0.51398 +169 LEU 182 ALA 184 -1.18170 +170 LEU 182 LEU 185 -0.51867 +171 THR 183 LEU 185 -1.17232 +172 THR 183 GLU 186 -0.48578 +173 ALA 184 GLU 186 -1.25392 +174 ALA 184 THR 187 -0.68622 +175 LEU 185 THR 187 -1.51540 +176 LEU 185 ALA 188 -0.64651 +177 GLU 186 ALA 188 -1.15926 +178 GLU 186 LEU 189 -0.37335 +179 THR 187 LEU 189 -1.06374 +180 ALA 188 LYS 190 -0.64259 +181 ASP 193 ALA 195 -0.96226 +182 ASP 193 ALA 196 -0.38828 +183 LYS 194 ALA 196 -1.22297 +184 LYS 194 ILE 197 -0.60426 +185 ALA 195 ILE 197 -1.27998 +186 ALA 195 GLU 198 -0.83645 +187 ALA 196 GLU 198 -1.51060 +188 ALA 196 ALA 199 -0.61069 +189 ILE 197 ALA 199 -1.06097 +190 ILE 197 LYS 200 -0.55715 +191 GLU 198 LYS 200 -1.25957 +192 GLU 198 MET 201 -0.40394 +193 ALA 199 MET 201 -0.84889 +194 ALA 199 GLN 202 -0.37587 +195 LYS 200 GLN 202 -1.44373 +196 LYS 200 GLU 203 -0.52057 +197 MET 201 GLU 203 -1.21489 +198 MET 201 LEU 204 -0.59837 +199 GLN 202 LEU 204 -1.73001 +200 GLN 202 ALA 205 -0.85698 +201 GLU 203 ALA 205 -1.41776 +202 GLU 203 GLN 206 -0.38042 +203 LEU 204 GLN 206 -0.90522 +204 LEU 204 VAL 207 -0.30375 +205 ALA 205 VAL 207 -0.54136 +206 SER 208 LYS 210 -1.10901 +207 SER 208 LEU 211 -0.51148 +208 GLN 209 LEU 211 -1.03455 +209 GLN 209 MET 212 -0.42529 +210 LYS 210 MET 212 -1.19346 +211 LYS 210 GLU 213 -0.50003 +212 LEU 211 GLU 213 -1.29942 +213 LEU 211 ILE 214 -0.84683 +214 MET 212 ILE 214 -1.58422 +215 MET 212 ALA 215 -0.61968 +216 GLU 213 ALA 215 -0.95842 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.38390 + 2 VAL 7 ASN 28 -0.50799 + 3 PRO 9 LYS 27 -0.38199 + 4 LEU 10 ALA 26 -0.41383 + 5 SER 11 ILE 25 -0.64435 + 6 SER 11 GLN 55 -0.94726 + 7 LEU 12 THR 23 -0.46890 + 8 LEU 12 LEU 54 -0.73104 + 9 GLY 13 THR 22 -0.46900 + 10 GLY 13 VAL 53 -0.58617 + 11 ILE 14 MET 21 -0.43504 + 12 GLU 15 VAL 20 -0.85667 + 13 THR 16 GLY 18 -0.96333 + 14 GLY 19 ARG 60 -0.60405 + 15 VAL 20 LYS 59 -0.40709 + 16 PRO 32 ILE 91 -0.36266 + 17 THR 33 ASP 90 -0.50568 + 18 LYS 34 PHE 89 -0.50665 + 19 HIS 35 THR 88 -0.47629 + 20 SER 36 VAL 87 -0.35799 + 21 PHE 39 ARG 219 -0.63263 + 22 SER 40 LEU 220 -0.38245 + 23 GLU 43 ASN 45 -0.87463 + 24 GLU 43 PRO 79 -0.44559 + 25 SER 47 ASP 73 -0.34794 + 26 ALA 48 LEU 72 -0.49126 + 27 VAL 49 THR 223 -0.78836 + 28 SER 50 PHE 70 -0.88122 + 29 ILE 51 GLN 69 -0.99630 + 30 HIS 52 GLY 68 -0.53549 + 31 VAL 53 SER 66 -0.71787 + 32 LEU 54 LYS 65 -0.50824 + 33 GLN 55 ASN 64 -0.31711 + 34 ARG 60 ALA 62 -0.92529 + 35 ALA 61 ASP 63 -1.00217 + 36 GLU 86 ALA 101 -0.34649 + 37 PHE 89 HIS 98 -0.38829 + 38 ASP 90 LEU 97 -0.58050 + 39 ILE 91 ILE 96 -0.46111 + 40 ASP 92 ASP 94 -0.83231 + 41 GLY 95 LYS 115 -0.34414 + 42 ILE 96 ILE 114 -0.36875 + 43 LEU 97 THR 113 -0.60074 + 44 HIS 98 ILE 112 -0.65283 + 45 VAL 99 LYS 111 -0.54013 + 46 SER 100 GLN 110 -0.56175 + 47 LYS 102 GLY 107 -0.38859 + 48 ASP 103 ASN 105 -0.78869 + 49 LYS 115 SER 117 -0.85983 + 50 LEU 120 GLU 124 -0.43461 + 51 ASN 121 ASP 123 -0.99340 + 52 ASN 121 GLU 124 -0.56861 + 53 GLU 122 GLU 124 -1.35401 + 54 GLU 122 ILE 125 -0.63708 + 55 ASP 123 ILE 125 -1.35298 + 56 ASP 123 GLN 126 -0.64001 + 57 GLU 124 GLN 126 -1.70275 + 58 GLU 124 LYS 127 -0.68315 + 59 ILE 125 LYS 127 -1.23364 + 60 ILE 125 MET 128 -0.34549 + 61 GLN 126 MET 128 -0.99580 + 62 GLN 126 VAL 129 -0.54312 + 63 LYS 127 VAL 129 -1.50481 + 64 LYS 127 ARG 130 -0.50865 + 65 MET 128 ARG 130 -0.81397 + 66 MET 128 ASP 131 -0.47128 + 67 VAL 129 ASP 131 -1.16047 + 68 VAL 129 ALA 132 -0.34026 + 69 ARG 130 ALA 132 -0.65950 + 70 ARG 130 GLU 133 -0.31973 + 71 ASP 131 GLU 133 -1.36537 + 72 ASP 131 ALA 134 -0.42930 + 73 ALA 132 ALA 134 -0.86786 + 74 ALA 132 ASN 135 -0.46829 + 75 GLU 133 ASN 135 -1.14673 + 76 ASN 135 GLU 137 -1.41024 + 77 ASN 135 ALA 138 -0.55898 + 78 ALA 136 ALA 138 -0.98754 + 79 ALA 136 ASP 139 -0.44945 + 80 GLU 137 ASP 139 -1.32867 + 81 GLU 137 ARG 140 -0.47512 + 82 ALA 138 ARG 140 -1.12784 + 83 ALA 138 LYS 141 -0.61064 + 84 ASP 139 LYS 141 -1.37226 + 85 ASP 139 PHE 142 -0.52930 + 86 ARG 140 PHE 142 -0.93214 + 87 ARG 140 GLU 143 -0.56964 + 88 LYS 141 GLU 143 -1.55209 + 89 LYS 141 GLU 144 -0.40266 + 90 PHE 142 GLU 144 -0.79008 + 91 PHE 142 LEU 145 -0.33129 + 92 GLU 143 LEU 145 -1.33630 + 93 GLU 143 VAL 146 -0.39103 + 94 GLU 144 VAL 146 -0.79239 + 95 GLU 144 GLN 147 -0.37214 + 96 LEU 145 GLN 147 -1.10666 + 97 LEU 145 THR 148 -0.43451 + 98 VAL 146 THR 148 -0.80397 + 99 VAL 146 ARG 149 -0.47062 +100 GLN 147 ARG 149 -1.15859 +101 GLN 147 ASN 150 -0.39880 +102 THR 148 ASN 150 -0.84544 +103 ARG 149 GLN 151 -1.21541 +104 ARG 149 GLY 152 -0.43321 +105 ASN 150 GLY 152 -1.03601 +106 ASN 150 ASP 153 -0.37029 +107 GLN 151 ASP 153 -1.16393 +108 GLN 151 HIS 154 -0.57826 +109 GLY 152 HIS 154 -1.62976 +110 GLY 152 LEU 155 -0.79934 +111 ASP 153 LEU 155 -1.36123 +112 ASP 153 LEU 156 -0.66825 +113 HIS 154 LEU 156 -1.24725 +114 HIS 154 HIS 157 -0.64930 +115 LEU 155 HIS 157 -1.10628 +116 LEU 155 SER 158 -0.51837 +117 LEU 156 SER 158 -0.91567 +118 LEU 156 THR 159 -0.45670 +119 HIS 157 THR 159 -0.88567 +120 SER 158 ARG 160 -0.58968 +121 SER 158 LYS 161 -0.42229 +122 THR 159 LYS 161 -1.42513 +123 THR 159 GLN 162 -0.37229 +124 ARG 160 GLN 162 -0.57865 +125 LYS 161 VAL 163 -1.18750 +126 LYS 161 GLU 164 -0.50018 +127 GLN 162 GLU 164 -1.10796 +128 GLN 162 GLU 165 -0.44571 +129 VAL 163 GLU 165 -1.37307 +130 VAL 163 ALA 166 -0.44957 +131 GLU 164 ALA 166 -1.03734 +132 ALA 166 ASP 168 -0.88111 +133 ALA 166 LYS 169 -0.42569 +134 GLY 167 LYS 169 -0.65005 +135 PRO 171 ASP 173 -1.27557 +136 PRO 171 ASP 174 -0.69550 +137 ALA 172 ASP 174 -1.45112 +138 ALA 172 LYS 175 -0.52381 +139 ASP 173 LYS 175 -0.90805 +140 ASP 174 THR 176 -0.79585 +141 ASP 174 ALA 177 -0.34230 +142 LYS 175 ALA 177 -0.96185 +143 LYS 175 ILE 178 -0.42716 +144 THR 176 ILE 178 -0.98375 +145 THR 176 GLU 179 -0.36710 +146 ALA 177 GLU 179 -0.97539 +147 ALA 177 SER 180 -0.45361 +148 ILE 178 SER 180 -1.22138 +149 ILE 178 ALA 181 -0.56588 +150 GLU 179 ALA 181 -1.17256 +151 GLU 179 LEU 182 -0.46844 +152 SER 180 LEU 182 -1.04937 +153 SER 180 THR 183 -0.44986 +154 ALA 181 THR 183 -1.10851 +155 ALA 181 ALA 184 -0.51398 +156 LEU 182 ALA 184 -1.18170 +157 LEU 182 LEU 185 -0.51867 +158 THR 183 LEU 185 -1.17232 +159 THR 183 GLU 186 -0.48578 +160 ALA 184 GLU 186 -1.25392 +161 ALA 184 THR 187 -0.68622 +162 LEU 185 THR 187 -1.51540 +163 LEU 185 ALA 188 -0.64651 +164 GLU 186 ALA 188 -1.15926 +165 GLU 186 LEU 189 -0.37335 +166 THR 187 LEU 189 -1.06374 +167 ALA 188 LYS 190 -0.64259 +168 ASP 193 ALA 195 -0.96226 +169 ASP 193 ALA 196 -0.38828 +170 LYS 194 ALA 196 -1.22297 +171 LYS 194 ILE 197 -0.60426 +172 ALA 195 ILE 197 -1.27998 +173 ALA 195 GLU 198 -0.83645 +174 ALA 196 GLU 198 -1.51060 +175 ALA 196 ALA 199 -0.61069 +176 ILE 197 ALA 199 -1.06097 +177 ILE 197 LYS 200 -0.55715 +178 GLU 198 LYS 200 -1.25957 +179 GLU 198 MET 201 -0.40394 +180 ALA 199 MET 201 -0.84889 +181 ALA 199 GLN 202 -0.37587 +182 LYS 200 GLN 202 -1.44373 +183 LYS 200 GLU 203 -0.52057 +184 MET 201 GLU 203 -1.21489 +185 MET 201 LEU 204 -0.59837 +186 GLN 202 LEU 204 -1.73001 +187 GLN 202 ALA 205 -0.85698 +188 GLU 203 ALA 205 -1.41776 +189 GLU 203 GLN 206 -0.38042 +190 LEU 204 GLN 206 -0.90522 +191 LEU 204 VAL 207 -0.30375 +192 ALA 205 VAL 207 -0.54136 +193 SER 208 LYS 210 -1.10901 +194 SER 208 LEU 211 -0.51148 +195 GLN 209 LEU 211 -1.03455 +196 GLN 209 MET 212 -0.42529 +197 LYS 210 MET 212 -1.19346 +198 LYS 210 GLU 213 -0.50003 +199 LEU 211 GLU 213 -1.29942 +200 LEU 211 ILE 214 -0.84683 +201 MET 212 ILE 214 -1.58422 +202 MET 212 ALA 215 -0.61968 +203 GLU 213 ALA 215 -0.95842 +Helix 1 121 135 +Helix 2 136 151 +Helix 3 152 160 +Helix 4 173 190 +Helix 5 193 208 +Helix 6 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 13 55 52 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 36 91 86 +antiparallel beta 5 49 52 70 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 88 91 98 95 +antiparallel beta 8 94 100 115 109 + UNRES seq: + beta 9 12 28 25 + beta 11 14 56 53 + beta 12 16 24 20 + beta 32 37 92 87 + beta 50 53 71 68 + beta 53 56 67 64 + beta 89 92 99 96 + beta 95 101 116 110 + helix 122 136 + helix 137 152 + helix 153 161 + helix 174 191 + helix 194 209 + helix 210 216 + + +=================================== Timing =================================== + + MD calculations setup: 1.05469E+00 + Energy & gradient evaluation: 3.09230E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.29855E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 330.933593750000 sec diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ber_000.rst b/examples/unres/MD/Multichain/1DKZ-gab-ber_000.rst new file mode 100644 index 0000000..18b7377 --- /dev/null +++ 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0.833 0.118 0.153 0.175 4254.986 50.000 20.683 0 + 1550 1.55 5408.468 1612.506 7020.974 0.65 0.833 0.118 0.153 0.176 4212.370 50.000 20.683 0 + 1560 1.56 5350.833 1616.956 6967.788 0.64 0.833 0.118 0.153 0.178 4167.481 50.000 20.683 0 + 1570 1.57 5290.104 1625.088 6915.192 0.64 0.833 0.114 0.151 0.180 4120.183 50.000 20.683 0 + 1580 1.58 5226.116 1637.102 6863.218 0.64 0.833 0.111 0.152 0.182 4070.346 50.000 20.683 0 + 1590 1.59 5158.720 1653.180 6811.899 0.64 0.833 0.111 0.152 0.183 4017.854 50.000 20.683 0 + 1600 1.60 5087.798 1673.472 6761.270 0.64 0.833 0.111 0.152 0.183 3962.617 50.000 20.683 0 + 1610 1.61 5013.320 1698.043 6711.364 0.63 0.830 0.111 0.152 0.183 3904.610 50.000 20.683 0 + 1620 1.62 4935.226 1726.994 6662.221 0.63 0.830 0.111 0.152 0.181 3843.787 50.000 20.683 0 + 1630 1.63 4853.552 1760.324 6613.875 0.63 0.833 0.111 0.152 0.179 3780.175 50.000 20.683 0 + 1640 1.64 4768.398 1797.964 6566.362 0.63 0.830 0.111 0.152 0.177 3713.853 50.000 20.683 0 + 1650 1.65 4679.930 1839.785 6519.715 0.63 0.833 0.114 0.154 0.174 3644.950 50.000 20.683 0 + 1660 1.66 4588.376 1885.591 6473.968 0.63 0.833 0.114 0.154 0.170 3573.644 50.000 20.683 0 + 1670 1.67 4494.021 1935.128 6429.148 0.62 0.833 0.114 0.154 0.165 3500.155 50.000 20.683 0 + 1680 1.68 4397.201 1988.083 6385.284 0.62 0.833 0.114 0.154 0.160 3424.747 50.000 20.683 0 + 1690 1.69 4298.300 2044.098 6342.398 0.62 0.833 0.114 0.154 0.153 3347.719 50.000 20.683 0 + 1700 1.70 4197.740 2102.768 6300.508 0.62 0.837 0.117 0.154 0.144 3269.398 50.000 20.683 0 + 1710 1.71 4096.036 2163.591 6259.627 0.62 0.833 0.118 0.154 0.135 3190.186 50.000 20.683 0 + 1720 1.72 3993.610 2226.159 6219.769 0.62 0.833 0.118 0.154 0.125 3110.412 50.000 20.683 0 + 1730 1.73 3890.951 2289.986 6180.937 0.62 0.833 0.121 0.157 0.115 3030.456 50.000 20.683 0 + 1740 1.74 3788.557 2354.575 6143.131 0.62 0.833 0.121 0.157 0.106 2950.706 50.000 20.683 0 + 1750 1.75 3686.921 2419.425 6106.346 0.62 0.833 0.121 0.157 0.111 2871.548 50.000 20.682 0 + 1760 1.76 3586.528 2484.044 6070.572 0.61 0.833 0.121 0.157 0.116 2793.357 50.000 20.682 0 + 1770 1.77 3487.836 2547.959 6035.795 0.61 0.833 0.121 0.157 0.121 2716.491 50.000 20.682 0 + 1780 1.78 3391.273 2610.722 6001.995 0.61 0.833 0.121 0.157 0.125 2641.284 50.000 20.682 0 + 1790 1.79 3297.237 2671.913 5969.150 0.61 0.833 0.121 0.157 0.130 2568.044 50.000 20.682 0 + 1800 1.80 3206.088 2731.144 5937.232 0.61 0.833 0.125 0.156 0.134 2497.053 50.000 20.682 0 + 1810 1.81 3118.212 2787.997 5906.209 0.61 0.833 0.125 0.156 0.138 2428.610 50.000 20.682 0 + 1820 1.82 3033.834 2842.218 5876.051 0.61 0.833 0.125 0.156 0.142 2362.893 50.000 20.682 0 + 1830 1.83 2953.194 2893.527 5846.721 0.61 0.833 0.125 0.156 0.144 2300.087 50.000 20.682 0 + 1840 1.84 2876.496 2941.684 5818.180 0.61 0.833 0.125 0.156 0.146 2240.350 50.000 20.682 0 + 1850 1.85 2803.904 2986.483 5790.387 0.61 0.833 0.125 0.156 0.147 2183.813 50.000 20.682 0 + 1860 1.86 2735.547 3027.754 5763.301 0.61 0.833 0.125 0.156 0.147 2130.573 50.000 20.682 0 + 1870 1.87 2671.517 3065.362 5736.879 0.61 0.833 0.125 0.156 0.146 2080.704 50.000 20.682 0 + 1880 1.88 2611.875 3099.203 5711.078 0.61 0.833 0.125 0.156 0.144 2034.251 50.000 20.682 0 + 1890 1.89 2556.647 3129.207 5685.854 0.61 0.830 0.125 0.157 0.141 1991.237 50.000 20.681 0 + 1900 1.90 2505.828 3155.333 5661.162 0.60 0.830 0.125 0.157 0.137 1951.657 50.000 20.681 0 + 1910 1.91 2459.403 3177.554 5636.957 0.60 0.830 0.125 0.157 0.131 1915.499 50.000 20.681 0 + 1920 1.92 2417.288 3195.910 5613.198 0.60 0.830 0.125 0.157 0.124 1882.698 50.000 20.681 0 + 1930 1.93 2379.392 3210.449 5589.841 0.60 0.830 0.122 0.154 0.117 1853.182 50.000 20.681 0 + 1940 1.94 2345.598 3221.246 5566.844 0.60 0.830 0.122 0.154 0.109 1826.862 50.000 20.681 0 + 1950 1.95 2315.768 3228.400 5544.167 0.60 0.830 0.122 0.154 0.100 1803.629 50.000 20.681 0 + 1960 1.96 2289.745 3232.027 5521.772 0.60 0.830 0.122 0.154 0.092 1783.361 50.000 20.681 0 + 1970 1.97 2267.358 3232.262 5499.620 0.60 0.830 0.122 0.154 0.083 1765.925 50.000 20.681 0 + 1980 1.98 2248.429 3229.247 5477.676 0.60 0.826 0.122 0.154 0.075 1751.183 50.000 20.681 0 + 1990 1.99 2232.775 3223.131 5455.907 0.60 0.826 0.122 0.154 0.070 1738.991 50.000 20.680 0 + 2000 2.00 59.373 3215.166 3274.539 0.60 0.822 0.123 0.154 0.007 46.242 50.000 20.680 0 + 2010 2.01 63.484 3211.092 3274.576 0.60 0.822 0.123 0.154 0.007 49.444 50.000 20.680 0 + 2020 2.02 76.107 3198.426 3274.533 0.60 0.822 0.123 0.154 0.006 59.276 50.000 20.680 0 + 2030 2.03 97.017 3177.309 3274.326 0.60 0.822 0.123 0.154 0.006 75.562 50.000 20.680 0 + 2040 2.04 125.903 3147.971 3273.874 0.60 0.822 0.123 0.154 0.008 98.059 50.000 20.680 0 + 2050 2.05 162.375 3110.724 3273.099 0.60 0.819 0.123 0.154 0.010 126.465 50.000 20.680 0 + 2060 2.06 205.980 3065.946 3271.927 0.60 0.819 0.123 0.154 0.011 160.427 50.000 20.680 0 + 2070 2.07 256.213 3014.075 3270.288 0.60 0.819 0.123 0.154 0.012 199.551 50.000 20.680 0 + 2080 2.08 312.523 2955.595 3268.119 0.60 0.819 0.123 0.154 0.020 243.408 50.000 20.680 0 + 2090 2.09 374.329 2891.032 3265.361 0.60 0.819 0.123 0.154 0.021 291.545 50.000 20.680 0 + 2100 2.10 441.023 2820.940 3261.963 0.60 0.819 0.123 0.154 0.021 343.490 50.000 20.680 0 + 2110 2.11 511.981 2745.898 3257.879 0.60 0.819 0.123 0.154 0.021 398.755 50.000 20.680 0 + 2120 2.12 586.568 2666.499 3253.067 0.60 0.819 0.123 0.154 0.021 456.847 50.000 20.680 0 + 2130 2.13 664.152 2583.345 3247.496 0.60 0.819 0.123 0.154 0.032 517.273 50.000 20.680 0 + 2140 2.14 744.102 2497.037 3241.138 0.60 0.819 0.123 0.154 0.032 579.542 50.000 20.680 0 + 2150 2.15 825.801 2408.171 3233.973 0.60 0.819 0.123 0.154 0.032 643.173 50.000 20.680 0 + 2160 2.16 908.649 2317.335 3225.984 0.60 0.819 0.123 0.154 0.032 707.699 50.000 20.680 0 + 2170 2.17 992.068 2225.096 3217.164 0.60 0.819 0.123 0.154 0.032 772.670 50.000 20.680 0 + 2180 2.18 1075.508 2132.001 3207.509 0.60 0.819 0.123 0.154 0.032 837.656 50.000 20.680 0 + 2190 2.19 1158.448 2038.574 3197.022 0.60 0.819 0.123 0.154 0.031 902.254 50.000 20.680 0 + 2200 2.20 1240.404 1945.305 3185.709 0.60 0.819 0.123 0.154 0.031 966.085 50.000 20.680 0 + 2210 2.21 1320.923 1852.661 3173.584 0.60 0.819 0.123 0.154 0.030 1028.797 50.000 20.680 0 + 2220 2.22 1399.602 1761.059 3160.660 0.60 0.819 0.123 0.154 0.030 1090.076 50.000 20.680 0 + 2230 2.23 1476.073 1670.887 3146.960 0.60 0.819 0.123 0.154 0.033 1149.635 50.000 20.680 0 + 2240 2.24 1550.011 1582.495 3132.506 0.60 0.819 0.123 0.154 0.033 1207.222 50.000 20.680 0 + 2250 2.25 1621.135 1496.190 3117.325 0.60 0.819 0.123 0.154 0.034 1262.616 50.000 20.680 0 + 2260 2.26 1689.203 1412.244 3101.447 0.60 0.819 0.123 0.154 0.034 1315.631 50.000 20.680 0 + 2270 2.27 1754.017 1330.885 3084.902 0.60 0.819 0.123 0.154 0.034 1366.111 50.000 20.680 0 + 2280 2.28 1815.420 1252.304 3067.725 0.60 0.819 0.123 0.154 0.035 1413.935 50.000 20.680 0 + 2290 2.29 1873.296 1176.653 3049.949 0.60 0.819 0.123 0.154 0.035 1459.011 50.000 20.680 0 + 2300 2.30 1927.565 1104.046 3031.611 0.61 0.819 0.123 0.154 0.034 1501.278 50.000 20.680 0 + 2310 2.31 1978.175 1034.572 3012.746 0.61 0.819 0.123 0.154 0.041 1540.696 50.000 20.680 0 + 2320 2.32 2025.123 968.270 2993.392 0.61 0.819 0.123 0.154 0.040 1577.261 50.000 20.680 0 + 2330 2.33 2068.427 905.159 2973.585 0.61 0.819 0.126 0.154 0.039 1610.988 50.000 20.680 0 + 2340 2.34 2108.130 845.231 2953.361 0.61 0.819 0.126 0.154 0.038 1641.911 50.000 20.680 0 + 2350 2.35 2144.301 788.455 2932.756 0.61 0.819 0.126 0.154 0.046 1670.083 50.000 20.680 0 + 2360 2.36 2177.024 734.781 2911.805 0.61 0.819 0.126 0.154 0.057 1695.569 50.000 20.680 0 + 2370 2.37 2206.401 684.141 2890.542 0.61 0.819 0.126 0.154 0.061 1718.449 50.000 20.680 0 + 2380 2.38 2232.543 636.456 2869.000 0.61 0.819 0.126 0.154 0.065 1738.810 50.000 20.680 0 + 2390 2.39 2255.572 591.638 2847.210 0.61 0.819 0.126 0.154 0.062 1756.746 50.000 20.680 0 + 2400 2.40 2275.612 549.592 2825.204 0.61 0.819 0.126 0.154 0.060 1772.354 50.000 20.680 0 + 2410 2.41 2292.784 510.226 2803.010 0.61 0.819 0.126 0.154 0.067 1785.728 50.000 20.680 0 + 2420 2.42 2307.218 473.439 2780.657 0.61 0.819 0.126 0.154 0.065 1796.970 50.000 20.680 0 + 2430 2.43 2319.031 439.141 2758.172 0.62 0.819 0.126 0.154 0.083 1806.171 50.000 20.680 0 + 2440 2.44 2328.336 407.244 2735.580 0.62 0.819 0.130 0.153 0.081 1813.418 50.000 20.680 0 + 2450 2.45 2335.233 377.672 2712.905 0.62 0.819 0.130 0.153 0.079 1818.790 50.000 20.680 0 + 2460 2.46 2339.814 350.358 2690.173 0.62 0.822 0.129 0.153 0.100 1822.358 50.000 20.680 0 + 2470 2.47 2342.159 325.245 2667.404 0.62 0.822 0.129 0.153 0.099 1824.184 50.000 20.680 0 + 2480 2.48 2342.332 302.290 2644.622 0.62 0.822 0.140 0.152 0.097 1824.319 50.000 20.680 0 + 2490 2.49 2340.387 281.461 2621.847 0.62 0.822 0.140 0.152 0.095 1822.804 50.000 20.681 0 + 2500 2.50 2336.362 262.740 2599.102 0.62 0.822 0.140 0.152 0.093 1819.669 50.000 20.681 0 + 2510 2.51 2330.284 246.121 2576.406 0.62 0.822 0.140 0.152 0.091 1814.935 50.000 20.681 0 + 2520 2.52 2322.166 231.613 2553.780 0.62 0.822 0.140 0.152 0.089 1808.613 50.000 20.681 0 + 2530 2.53 2312.008 219.236 2531.244 0.63 0.826 0.139 0.153 0.087 1800.701 50.000 20.681 0 + 2540 2.54 2299.800 209.019 2508.819 0.63 0.826 0.136 0.150 0.084 1791.192 50.000 20.681 0 + 2550 2.55 2285.521 201.005 2486.526 0.63 0.826 0.136 0.150 0.082 1780.072 50.000 20.681 0 + 2560 2.56 2269.145 195.239 2464.384 0.63 0.826 0.136 0.150 0.080 1767.317 50.000 20.681 0 + 2570 2.57 2250.639 191.777 2442.416 0.63 0.826 0.136 0.150 0.078 1752.904 50.000 20.681 0 + 2580 2.58 2229.967 190.675 2420.643 0.63 0.826 0.136 0.150 0.075 1736.804 50.000 20.681 0 + 2590 2.59 2207.093 191.994 2399.086 0.63 0.826 0.136 0.150 0.073 1718.988 50.000 20.681 0 + 2600 2.60 2181.979 195.789 2377.768 0.63 0.830 0.138 0.155 0.071 1699.428 50.000 20.681 0 + 2610 2.61 2154.600 202.111 2356.712 0.64 0.830 0.135 0.155 0.069 1678.104 50.000 20.681 0 + 2620 2.62 2124.927 211.012 2335.939 0.64 0.826 0.136 0.155 0.067 1654.993 50.000 20.681 0 + 2630 2.63 2092.943 222.531 2315.474 0.64 0.826 0.136 0.155 0.065 1630.082 50.000 20.681 0 + 2640 2.64 2058.642 236.697 2295.339 0.64 0.826 0.136 0.155 0.064 1603.368 50.000 20.681 0 + 2650 2.65 2022.033 253.524 2275.557 0.64 0.826 0.136 0.155 0.062 1574.855 50.000 20.681 0 + 2660 2.66 1983.137 273.015 2256.152 0.64 0.826 0.136 0.155 0.060 1544.560 50.000 20.681 0 + 2670 2.67 1941.991 295.154 2237.146 0.64 0.826 0.136 0.155 0.058 1512.514 50.000 20.681 0 + 2680 2.68 1898.653 319.909 2218.561 0.64 0.830 0.135 0.155 0.056 1478.760 50.000 20.681 0 + 2690 2.69 1853.194 347.225 2200.419 0.65 0.830 0.135 0.155 0.055 1443.355 50.000 20.681 0 + 2700 2.70 1805.709 377.032 2182.742 0.65 0.826 0.136 0.155 0.053 1406.371 50.000 20.681 0 + 2710 2.71 1756.313 409.234 2165.547 0.65 0.822 0.136 0.155 0.051 1367.899 50.000 20.681 0 + 2720 2.72 1705.135 443.720 2148.855 0.65 0.822 0.136 0.155 0.050 1328.039 50.000 20.681 0 + 2730 2.73 1652.326 480.356 2132.682 0.65 0.822 0.136 0.155 0.048 1286.909 50.000 20.682 0 + 2740 2.74 1598.055 518.989 2117.044 0.65 0.822 0.136 0.155 0.047 1244.641 50.000 20.682 0 + 2750 2.75 1542.510 559.444 2101.954 0.65 0.822 0.136 0.155 0.045 1201.380 50.000 20.682 0 + 2760 2.76 1485.894 601.532 2087.425 0.65 0.822 0.136 0.155 0.044 1157.284 50.000 20.682 0 + 2770 2.77 1428.423 645.043 2073.466 0.66 0.819 0.137 0.156 0.043 1112.523 50.000 20.682 0 + 2780 2.78 1370.329 689.756 2060.085 0.66 0.819 0.137 0.156 0.042 1067.277 50.000 20.682 0 + 2790 2.79 1311.853 735.434 2047.287 0.66 0.819 0.137 0.156 0.041 1021.733 50.000 20.682 0 + 2800 2.80 1253.246 781.829 2035.074 0.66 0.819 0.137 0.156 0.040 976.087 50.000 20.682 0 + 2810 2.81 1194.763 828.684 2023.447 0.66 0.819 0.133 0.156 0.039 930.538 50.000 20.682 0 + 2820 2.82 1136.667 875.737 2012.404 0.66 0.819 0.133 0.156 0.038 885.290 50.000 20.682 0 + 2830 2.83 1079.220 922.719 2001.938 0.66 0.819 0.133 0.156 0.037 840.547 50.000 20.682 0 + 2840 2.84 1022.685 969.359 1992.044 0.66 0.819 0.133 0.156 0.035 796.515 50.000 20.682 0 + 2850 2.85 967.321 1015.388 1982.709 0.66 0.819 0.133 0.156 0.034 753.395 50.000 20.682 0 + 2860 2.86 913.382 1060.540 1973.922 0.67 0.819 0.133 0.156 0.033 711.385 50.000 20.682 0 + 2870 2.87 861.116 1104.551 1965.667 0.67 0.819 0.133 0.156 0.032 670.678 50.000 20.682 0 + 2880 2.88 810.758 1147.168 1957.926 0.67 0.819 0.133 0.156 0.031 631.456 50.000 20.682 0 + 2890 2.89 762.533 1188.147 1950.680 0.67 0.819 0.130 0.153 0.030 593.897 50.000 20.682 0 + 2900 2.90 716.652 1227.253 1943.905 0.67 0.819 0.130 0.153 0.030 558.162 50.000 20.682 0 + 2910 2.91 673.308 1264.270 1937.578 0.67 0.819 0.130 0.153 0.029 524.404 50.000 20.682 0 + 2920 2.92 632.681 1298.991 1931.672 0.67 0.819 0.130 0.153 0.028 492.762 50.000 20.682 0 + 2930 2.93 594.930 1331.230 1926.159 0.67 0.819 0.130 0.153 0.036 463.359 50.000 20.682 0 + 2940 2.94 560.195 1360.816 1921.011 0.67 0.819 0.130 0.153 0.042 436.306 50.000 20.682 0 + 2950 2.95 528.595 1387.601 1916.196 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0.131 0.157 0.014 94.173 50.000 20.679 0 + 9310 9.31 122.946 -399.703 -276.757 0.61 0.811 0.131 0.157 0.013 95.756 50.000 20.679 0 + 9320 9.32 124.882 -402.236 -277.353 0.61 0.811 0.131 0.157 0.014 97.264 50.000 20.679 0 + 9330 9.33 126.717 -404.686 -277.969 0.61 0.811 0.131 0.157 0.014 98.693 50.000 20.679 0 + 9340 9.34 128.447 -407.049 -278.602 0.61 0.811 0.131 0.157 0.014 100.041 50.000 20.679 0 + 9350 9.35 130.069 -409.321 -279.251 0.61 0.811 0.131 0.157 0.014 101.304 50.000 20.679 0 + 9360 9.36 131.581 -411.498 -279.917 0.61 0.811 0.131 0.157 0.014 102.482 50.000 20.679 0 + 9370 9.37 132.980 -413.578 -280.597 0.61 0.811 0.131 0.157 0.014 103.571 50.000 20.679 0 + 9380 9.38 134.266 -415.557 -281.291 0.61 0.811 0.131 0.157 0.014 104.572 50.000 20.679 0 + 9390 9.39 135.436 -417.433 -281.997 0.61 0.811 0.131 0.157 0.013 105.484 50.000 20.679 0 + 9400 9.40 136.489 -419.204 -282.714 0.61 0.811 0.131 0.157 0.014 106.304 50.000 20.679 0 + 9410 9.41 137.427 -420.869 -283.442 0.61 0.811 0.131 0.157 0.014 107.035 50.000 20.679 0 + 9420 9.42 138.248 -422.426 -284.178 0.61 0.811 0.131 0.157 0.016 107.674 50.000 20.679 0 + 9430 9.43 138.952 -423.874 -284.921 0.61 0.811 0.134 0.156 0.020 108.223 50.000 20.679 0 + 9440 9.44 139.539 -425.211 -285.672 0.61 0.811 0.134 0.156 0.025 108.680 50.000 20.679 0 + 9450 9.45 140.009 -426.436 -286.427 0.61 0.811 0.134 0.156 0.025 109.046 50.000 20.679 0 + 9460 9.46 140.362 -427.550 -287.187 0.61 0.811 0.134 0.156 0.025 109.321 50.000 20.679 0 + 9470 9.47 140.599 -428.549 -287.950 0.61 0.811 0.134 0.156 0.025 109.505 50.000 20.679 0 + 9480 9.48 140.721 -429.435 -288.715 0.61 0.811 0.134 0.156 0.024 109.600 50.000 20.679 0 + 9490 9.49 140.726 -430.206 -289.480 0.61 0.811 0.134 0.156 0.024 109.604 50.000 20.679 0 + 9500 9.50 140.617 -430.862 -290.245 0.61 0.811 0.134 0.156 0.024 109.519 50.000 20.679 0 + 9510 9.51 140.395 -431.403 -291.008 0.61 0.811 0.134 0.156 0.023 109.346 50.000 20.679 0 + 9520 9.52 140.060 -431.828 -291.769 0.61 0.811 0.134 0.156 0.023 109.085 50.000 20.679 0 + 9530 9.53 139.612 -432.137 -292.525 0.61 0.811 0.134 0.156 0.022 108.736 50.000 20.679 0 + 9540 9.54 139.053 -432.330 -293.277 0.61 0.811 0.134 0.156 0.022 108.301 50.000 20.679 0 + 9550 9.55 138.383 -432.406 -294.023 0.61 0.811 0.134 0.156 0.021 107.780 50.000 20.679 0 + 9560 9.56 137.605 -432.367 -294.761 0.61 0.811 0.134 0.156 0.021 107.174 50.000 20.679 0 + 9570 9.57 136.720 -432.212 -295.491 0.61 0.811 0.134 0.156 0.020 106.484 50.000 20.679 0 + 9580 9.58 135.729 -431.941 -296.212 0.61 0.811 0.134 0.156 0.019 105.712 50.000 20.679 0 + 9590 9.59 134.634 -431.557 -296.923 0.61 0.811 0.134 0.156 0.018 104.859 50.000 20.679 0 + 9600 9.60 133.437 -431.059 -297.622 0.61 0.811 0.134 0.156 0.018 103.927 50.000 20.679 0 + 9610 9.61 132.141 -430.450 -298.309 0.61 0.811 0.134 0.156 0.017 102.918 50.000 20.679 0 + 9620 9.62 130.748 -429.730 -298.982 0.61 0.811 0.134 0.156 0.016 101.833 50.000 20.679 0 + 9630 9.63 129.261 -428.902 -299.641 0.61 0.811 0.134 0.156 0.015 100.674 50.000 20.679 0 + 9640 9.64 127.682 -427.966 -300.284 0.61 0.811 0.134 0.156 0.015 99.445 50.000 20.679 0 + 9650 9.65 126.015 -426.926 -300.912 0.61 0.811 0.134 0.156 0.014 98.146 50.000 20.679 0 + 9660 9.66 124.263 -425.785 -301.522 0.61 0.811 0.134 0.156 0.013 96.782 50.000 20.679 0 + 9670 9.67 122.431 -424.546 -302.115 0.61 0.811 0.134 0.156 0.013 95.355 50.000 20.679 0 + 9680 9.68 120.524 -423.212 -302.688 0.61 0.807 0.135 0.156 0.012 93.870 50.000 20.679 0 + 9690 9.69 118.545 -421.788 -303.243 0.61 0.807 0.135 0.156 0.012 92.328 50.000 20.679 0 + 9700 9.70 116.500 -420.277 -303.777 0.61 0.807 0.135 0.156 0.011 90.736 50.000 20.678 0 + 9710 9.71 114.396 -418.687 -304.291 0.61 0.807 0.135 0.156 0.011 89.097 50.000 20.678 0 + 9720 9.72 112.239 -417.022 -304.783 0.61 0.807 0.138 0.156 0.010 87.417 50.000 20.678 0 + 9730 9.73 110.034 -415.288 -305.254 0.61 0.807 0.138 0.156 0.010 85.700 50.000 20.678 0 + 9740 9.74 107.790 -413.491 -305.702 0.61 0.807 0.138 0.156 0.010 83.952 50.000 20.678 0 + 9750 9.75 105.513 -411.640 -306.128 0.61 0.807 0.138 0.156 0.010 82.178 50.000 20.678 0 + 9760 9.76 103.212 -409.742 -306.530 0.60 0.807 0.138 0.156 0.010 80.386 50.000 20.678 0 + 9770 9.77 100.895 -407.805 -306.910 0.60 0.807 0.138 0.156 0.010 78.581 50.000 20.678 0 + 9780 9.78 98.570 -405.837 -307.267 0.60 0.807 0.138 0.156 0.011 76.771 50.000 20.678 0 + 9790 9.79 96.248 -403.848 -307.600 0.60 0.807 0.138 0.156 0.011 74.963 50.000 20.678 0 + 9800 9.80 93.937 -401.847 -307.910 0.60 0.807 0.138 0.156 0.011 73.163 50.000 20.678 0 + 9810 9.81 91.648 -399.845 -308.197 0.60 0.807 0.138 0.156 0.011 71.380 50.000 20.678 0 + 9820 9.82 89.389 -397.850 -308.461 0.60 0.807 0.138 0.156 0.012 69.620 50.000 20.678 0 + 9830 9.83 87.170 -395.873 -308.703 0.60 0.807 0.138 0.156 0.013 67.892 50.000 20.678 0 + 9840 9.84 85.002 -393.925 -308.923 0.60 0.807 0.138 0.156 0.013 66.204 50.000 20.678 0 + 9850 9.85 82.894 -392.016 -309.122 0.60 0.807 0.138 0.156 0.013 64.562 50.000 20.678 0 + 9860 9.86 80.856 -390.155 -309.299 0.60 0.807 0.138 0.156 0.014 62.974 50.000 20.678 0 + 9870 9.87 78.898 -388.355 -309.457 0.60 0.807 0.138 0.156 0.014 61.449 50.000 20.678 0 + 9880 9.88 77.029 -386.624 -309.596 0.60 0.807 0.138 0.156 0.014 59.993 50.000 20.678 0 + 9890 9.89 75.258 -384.974 -309.716 0.60 0.807 0.138 0.156 0.013 58.614 50.000 20.678 0 + 9900 9.90 73.595 -383.413 -309.819 0.60 0.807 0.138 0.156 0.013 57.319 50.000 20.678 0 + 9910 9.91 72.047 -381.953 -309.906 0.60 0.807 0.138 0.156 0.013 56.114 50.000 20.678 0 + 9920 9.92 70.624 -380.602 -309.978 0.60 0.807 0.138 0.156 0.012 55.005 50.000 20.678 0 + 9930 9.93 69.333 -379.369 -310.036 0.60 0.807 0.138 0.156 0.012 53.999 50.000 20.678 0 + 9940 9.94 68.179 -378.261 -310.082 0.60 0.807 0.138 0.156 0.011 53.101 50.000 20.678 0 + 9950 9.95 67.171 -377.288 -310.117 0.60 0.807 0.138 0.156 0.010 52.316 50.000 20.678 0 + 9960 9.96 66.313 -376.456 -310.143 0.60 0.807 0.138 0.156 0.010 51.648 50.000 20.678 0 + 9970 9.97 65.611 -375.772 -310.161 0.60 0.807 0.138 0.156 0.009 51.101 50.000 20.678 0 + 9980 9.98 65.068 -375.241 -310.172 0.60 0.807 0.138 0.156 0.009 50.678 50.000 20.678 0 + 9990 9.99 64.689 -374.868 -310.179 0.60 0.807 0.138 0.156 0.008 50.383 50.000 20.678 0 + 10000 10.00 70.864 -374.675 -303.811 0.60 0.807 0.138 0.156 0.007 55.192 50.000 20.678 0 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ber_MD000.pdb b/examples/unres/MD/Multichain/1DKZ-gab-ber_MD000.pdb new file mode 100644 index 0000000..701bed2 --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ-gab-ber_MD000.pdb @@ -0,0 +1,67490 @@ +REMARK time 0.10 ENERGY 1.49334E+04 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 166 1 30 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 PHE 38 0 +SHEET 2 B4 2 ILE 84 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 84 ASP 89 0 +SHEET 2 B7 2 HIS 97 ASP 102 -1 N ASP 102 O ILE 84 +SHEET 1 B8 2 ILE 95 LYS 101 0 +SHEET 2 B8 2 GLU 108 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.162 +ATOM 2 CB VAL A 1 3.065 0.231 -0.243 0.040 +ATOM 3 CA LEU A 2 3.718 -3.804 0.000 0.132 +ATOM 4 CB LEU A 2 2.979 -5.612 -0.852 0.007 +ATOM 5 CA LEU A 3 7.510 -3.769 0.055 0.209 +ATOM 6 CB LEU A 3 7.821 -4.281 -0.518 0.140 +ATOM 7 CA LEU A 4 10.456 -1.394 0.471 0.015 +ATOM 8 CB LEU A 4 9.915 -0.033 2.029 0.013 +ATOM 9 CA ASP A 5 13.909 -1.380 -1.121 0.015 +ATOM 10 CB ASP A 5 13.543 -1.151 -3.047 0.002 +ATOM 11 CA VAL A 6 16.264 -1.001 1.850 0.004 +ATOM 12 CB VAL A 6 15.412 -1.464 2.958 0.006 +ATOM 13 CA THR A 7 19.964 -1.095 2.700 0.004 +ATOM 14 CB THR A 7 20.523 0.243 2.832 0.012 +ATOM 15 CA PRO A 8 20.540 -4.213 4.813 0.007 +ATOM 16 CB PRO A 8 20.986 -4.667 3.559 0.042 +ATOM 17 CA LEU A 9 23.747 -2.919 6.415 0.004 +ATOM 18 CB LEU A 9 24.811 -4.736 6.573 0.006 +ATOM 19 CA SER A 10 25.384 0.468 7.074 0.003 +ATOM 20 CB SER A 10 25.401 0.777 8.296 0.016 +ATOM 21 CA LEU A 11 27.536 2.046 4.324 0.164 +ATOM 22 CB LEU A 11 26.560 1.459 2.577 0.001 +ATOM 23 CA GLY A 12 30.462 4.444 5.158 4.399 +ATOM 24 CA ILE A 13 33.832 4.837 4.571 4.727 +ATOM 25 CB ILE A 13 34.689 6.684 4.809 41.418 +ATOM 26 CA GLU A 14 37.325 4.444 6.981 0.055 +ATOM 27 CB GLU A 14 39.547 2.899 7.176 0.027 +ATOM 28 CA THR A 15 38.421 7.356 8.951 0.062 +ATOM 29 CB THR A 15 37.315 8.058 9.523 1.066 +ATOM 30 CA MET A 16 41.629 8.009 11.058 0.011 +ATOM 31 CB MET A 16 42.926 9.840 12.182 0.008 +ATOM 32 CA GLY A 17 42.075 5.332 13.723 0.008 +ATOM 33 CA GLY A 18 40.822 2.561 11.458 0.003 +ATOM 34 CA VAL A 19 37.202 3.150 12.439 0.040 +ATOM 35 CB VAL A 19 36.654 4.197 13.290 0.007 +ATOM 36 CA MET A 20 34.165 2.872 10.138 0.052 +ATOM 37 CB MET A 20 32.127 1.635 8.986 0.009 +ATOM 38 CA THR A 21 32.350 6.113 9.792 0.052 +ATOM 39 CB THR A 21 32.795 7.484 9.896 0.916 +ATOM 40 CA THR A 22 28.757 5.643 8.516 0.008 +ATOM 41 CB THR A 22 27.712 4.856 9.131 0.006 +ATOM 42 CA LEU A 23 27.398 7.770 5.693 0.002 +ATOM 43 CB LEU A 23 28.829 8.627 4.764 0.006 +ATOM 44 CA ILE A 24 24.170 5.780 5.101 0.001 +ATOM 45 CB ILE A 24 23.599 5.815 3.263 0.004 +ATOM 46 CA ALA A 25 22.604 3.938 8.041 0.040 +ATOM 47 CB ALA A 25 22.199 4.284 8.574 0.006 +ATOM 48 CA LYS A 26 21.269 0.383 8.133 0.112 +ATOM 49 CB LYS A 26 20.742 -1.951 9.991 0.018 +ATOM 50 CA ASN A 27 17.695 -0.103 6.943 0.023 +ATOM 51 CB ASN A 27 17.287 -1.518 8.198 0.010 +ATOM 52 CA THR A 28 17.590 3.132 4.982 0.013 +ATOM 53 CB THR A 28 18.533 4.236 4.966 0.018 +ATOM 54 CA THR A 29 15.179 3.075 2.043 0.266 +ATOM 55 CB THR A 29 13.867 3.504 2.460 0.004 +ATOM 56 CA ILE A 30 16.638 3.832 -1.329 0.001 +ATOM 57 CB ILE A 30 17.805 2.427 -1.891 0.133 +ATOM 58 CA PRO A 31 17.085 6.054 -3.454 0.216 +ATOM 59 CB PRO A 31 16.038 6.354 -4.287 0.095 +ATOM 60 CA THR A 32 19.011 8.068 -0.864 0.031 +ATOM 61 CB THR A 32 19.368 7.430 0.387 0.007 +ATOM 62 CA LYS A 33 21.883 10.624 -0.969 0.019 +ATOM 63 CB LYS A 33 22.762 12.898 -3.036 0.014 +ATOM 64 CA HIS A 34 23.924 11.591 2.117 0.028 +ATOM 65 CB HIS A 34 22.149 10.254 3.682 0.021 +ATOM 66 CA SER A 35 27.145 13.619 2.444 0.014 +ATOM 67 CB SER A 35 26.968 14.269 1.403 0.006 +ATOM 68 CA GLN A 36 29.720 14.610 5.092 0.030 +ATOM 69 CB GLN A 36 30.201 13.340 7.480 0.013 +ATOM 70 CA VAL A 37 32.894 16.710 4.931 0.029 +ATOM 71 CB VAL A 37 33.001 18.142 4.648 0.007 +ATOM 72 CA PHE A 38 36.183 15.179 6.078 0.015 +ATOM 73 CB PHE A 38 34.734 12.656 6.088 0.038 +ATOM 74 CA SER A 39 39.754 16.513 6.147 0.027 +ATOM 75 CB SER A 39 40.180 17.560 6.689 0.012 +ATOM 76 CA THR A 40 43.383 15.460 6.060 0.003 +ATOM 77 CB THR A 40 44.114 16.370 5.237 0.121 +ATOM 78 CA ALA A 41 45.104 13.681 8.950 0.180 +ATOM 79 CB ALA A 41 45.139 12.929 9.023 0.008 +ATOM 80 CA GLU A 42 48.524 15.187 8.243 0.258 +ATOM 81 CB GLU A 42 49.068 14.610 7.944 0.127 +ATOM 82 CA ASP A 43 50.074 18.540 7.388 0.043 +ATOM 83 CB ASP A 43 50.583 19.491 9.059 0.016 +ATOM 84 CA ASN A 44 50.705 19.087 3.656 0.008 +ATOM 85 CB ASN A 44 52.353 19.431 2.598 0.005 +ATOM 86 CA GLN A 45 48.782 15.840 2.849 0.063 +ATOM 87 CB GLN A 45 47.038 13.936 3.921 0.024 +ATOM 88 CA SER A 46 48.336 15.747 -0.952 0.482 +ATOM 89 CB SER A 46 49.267 15.234 -1.600 0.007 +ATOM 90 CA ALA A 47 45.645 12.957 -1.062 20.640 +ATOM 91 CB ALA A 47 45.965 12.467 -1.643 0.355 +ATOM 92 CA VAL A 48 43.503 11.254 0.204 20.647 +ATOM 93 CB VAL A 48 42.050 11.302 1.715 16.180 +ATOM 94 CA SER A 49 42.029 7.465 0.459 2.160 +ATOM 95 CB SER A 49 43.135 6.804 0.529 0.309 +ATOM 96 CA ILE A 50 38.375 6.699 0.360 0.946 +ATOM 97 CB ILE A 50 37.392 7.960 -0.124 6.148 +ATOM 98 CA HIS A 51 37.852 3.130 1.543 0.008 +ATOM 99 CB HIS A 51 38.581 0.749 2.638 0.017 +ATOM 100 CA VAL A 52 34.155 2.296 1.118 0.059 +ATOM 101 CB VAL A 52 33.310 2.539 -0.034 0.338 +ATOM 102 CA LEU A 53 32.751 -0.069 3.754 0.077 +ATOM 103 CB LEU A 53 34.333 0.232 5.198 0.016 +ATOM 104 CA GLN A 54 29.574 -2.129 4.302 2.788 +ATOM 105 CB GLN A 54 27.839 -3.731 2.820 0.053 +ATOM 106 CA GLY A 55 28.640 -3.175 7.675 2.562 +ATOM 107 CA GLU A 56 27.893 -2.794 11.410 0.094 +ATOM 108 CB GLU A 56 25.758 -2.546 11.150 0.019 +ATOM 109 CA ARG A 57 31.282 -3.057 13.043 0.005 +ATOM 110 CB ARG A 57 32.230 -5.726 14.119 0.000 +ATOM 111 CA LYS A 58 33.183 -0.125 14.565 0.037 +ATOM 112 CB LYS A 58 31.263 0.399 15.834 0.013 +ATOM 113 CA ARG A 59 36.521 -1.411 13.284 0.026 +ATOM 114 CB ARG A 59 39.060 -3.098 15.218 0.011 +ATOM 115 CA ALA A 60 36.759 -0.695 9.546 0.004 +ATOM 116 CB ALA A 60 37.199 -0.155 9.236 0.014 +ATOM 117 CA ALA A 61 38.682 -3.961 9.084 0.014 +ATOM 118 CB ALA A 61 39.340 -4.131 9.436 0.014 +ATOM 119 CA ASP A 62 35.779 -6.005 10.444 0.033 +ATOM 120 CB ASP A 62 36.312 -6.217 12.324 0.006 +ATOM 121 CA ASN A 63 33.461 -4.673 7.743 0.012 +ATOM 122 CB ASN A 63 32.733 -3.154 8.758 0.006 +ATOM 123 CA LYS A 64 32.981 -5.640 4.107 0.011 +ATOM 124 CB LYS A 64 32.473 -7.004 1.853 0.001 +ATOM 125 CA SER A 65 35.255 -3.639 1.856 0.025 +ATOM 126 CB SER A 65 36.426 -3.498 1.452 0.021 +ATOM 127 CA LEU A 66 33.384 -2.482 -1.215 0.104 +ATOM 128 CB LEU A 66 31.383 -2.215 -0.729 0.377 +ATOM 129 CA GLY A 67 36.467 -0.905 -2.804 0.114 +ATOM 130 CA GLN A 68 38.719 2.197 -2.577 0.022 +ATOM 131 CB GLN A 68 41.114 1.601 -1.240 0.016 +ATOM 132 CA PHE A 69 40.016 5.106 -4.621 0.009 +ATOM 133 CB PHE A 69 37.583 6.788 -4.615 0.011 +ATOM 134 CA ASN A 70 42.174 8.184 -4.042 0.022 +ATOM 135 CB ASN A 70 43.875 7.253 -3.741 0.003 +ATOM 136 CA LEU A 71 41.497 11.903 -4.464 0.009 +ATOM 137 CB LEU A 71 40.235 13.519 -4.207 0.004 +ATOM 138 CA ASP A 72 44.812 13.737 -5.081 0.014 +ATOM 139 CB ASP A 72 45.741 13.254 -6.797 0.013 +ATOM 140 CA GLY A 73 45.849 17.307 -5.841 0.015 +ATOM 141 CA ILE A 74 45.070 18.600 -2.365 0.020 +ATOM 142 CB ILE A 74 44.255 17.531 -1.024 0.233 +ATOM 143 CA ASN A 75 47.090 21.848 -1.966 0.008 +ATOM 144 CB ASN A 75 46.443 23.011 -3.414 0.016 +ATOM 145 CA PRO A 76 49.503 22.365 0.971 0.008 +ATOM 146 CB PRO A 76 50.203 22.953 -0.095 0.002 +ATOM 147 CA ALA A 77 47.607 23.143 4.161 0.009 +ATOM 148 CB ALA A 77 46.867 23.126 3.973 0.007 +ATOM 149 CA PRO A 78 47.693 22.432 7.883 0.042 +ATOM 150 CB PRO A 78 47.477 23.821 7.934 0.003 +ATOM 151 CA ARG A 79 46.114 19.111 8.853 0.041 +ATOM 152 CB ARG A 79 45.901 17.263 12.029 0.014 +ATOM 153 CA GLY A 80 42.358 19.365 9.324 0.000 +ATOM 154 CA MET A 81 41.917 22.382 7.087 0.028 +ATOM 155 CB MET A 81 42.640 24.181 7.881 0.002 +ATOM 156 CA PRO A 82 41.108 20.834 3.690 0.310 +ATOM 157 CB PRO A 82 42.367 20.286 3.868 0.047 +ATOM 158 CA GLN A 83 37.462 20.277 2.884 16.919 +ATOM 159 CB GLN A 83 36.241 22.633 3.375 0.120 +ATOM 160 CA ILE A 84 36.505 16.208 1.940 16.839 +ATOM 161 CB ILE A 84 38.323 16.956 0.374 121.416 +ATOM 162 CA GLU A 85 33.254 16.396 0.640 4.376 +ATOM 163 CB GLU A 85 30.952 17.559 -0.291 0.121 +ATOM 164 CA VAL A 86 32.060 12.891 0.787 3.047 +ATOM 165 CB VAL A 86 32.875 11.722 0.591 31.697 +ATOM 166 CA THR A 87 28.892 11.734 -0.941 0.130 +ATOM 167 CB THR A 87 28.181 12.723 -1.746 0.059 +ATOM 168 CA PHE A 88 27.146 8.361 -0.872 0.021 +ATOM 169 CB PHE A 88 28.870 6.619 0.820 0.039 +ATOM 170 CA ASP A 89 24.318 8.240 -3.475 0.006 +ATOM 171 CB ASP A 89 23.575 9.128 -5.068 0.007 +ATOM 172 CA ILE A 90 22.189 5.125 -3.987 0.004 +ATOM 173 CB ILE A 90 22.252 3.805 -2.600 0.005 +ATOM 174 CA ASP A 91 19.826 5.350 -6.965 0.011 +ATOM 175 CB ASP A 91 20.804 4.651 -8.513 0.024 +ATOM 176 CA ALA A 92 16.551 3.583 -7.788 0.002 +ATOM 177 CB ALA A 92 16.031 3.844 -8.293 0.007 +ATOM 178 CA ASP A 93 18.471 0.756 -9.490 0.023 +ATOM 179 CB ASP A 93 18.590 1.287 -11.369 0.011 +ATOM 180 CA GLY A 94 20.348 0.170 -6.223 0.009 +ATOM 181 CA ILE A 95 23.727 1.311 -7.597 0.002 +ATOM 182 CB ILE A 95 23.946 1.374 -9.480 0.007 +ATOM 183 CA LEU A 96 25.944 3.113 -5.028 0.018 +ATOM 184 CB LEU A 96 26.862 3.104 -3.106 0.001 +ATOM 185 CA HIS A 97 27.855 6.143 -6.332 0.164 +ATOM 186 CB HIS A 97 26.267 6.129 -8.511 0.017 +ATOM 187 CA VAL A 98 30.578 7.361 -3.934 0.046 +ATOM 188 CB VAL A 98 31.181 6.662 -2.792 0.401 +ATOM 189 CA SER A 99 32.315 10.700 -4.618 0.005 +ATOM 190 CB SER A 99 31.506 11.614 -4.938 0.015 +ATOM 191 CA ALA A 100 35.050 12.757 -2.938 0.040 +ATOM 192 CB ALA A 100 35.700 12.413 -2.747 0.783 +ATOM 193 CA LYS A 101 35.419 16.438 -3.791 0.030 +ATOM 194 CB LYS A 101 33.338 18.127 -5.205 0.016 +ATOM 195 CA ASP A 102 38.111 18.912 -2.672 0.023 +ATOM 196 CB ASP A 102 39.950 19.614 -2.661 0.019 +ATOM 197 CA LYS A 103 36.194 22.155 -2.093 0.020 +ATOM 198 CB LYS A 103 33.707 21.946 -0.150 0.020 +ATOM 199 CA ASN A 104 39.331 24.341 -2.650 0.011 +ATOM 200 CB ASN A 104 41.269 24.774 -2.607 0.009 +ATOM 201 CA SER A 105 40.328 22.887 -6.011 0.003 +ATOM 202 CB SER A 105 40.980 21.833 -5.848 0.020 +ATOM 203 CA GLY A 106 37.002 21.497 -7.096 0.063 +ATOM 204 CA LYS A 107 38.693 18.213 -8.080 0.005 +ATOM 205 CB LYS A 107 41.785 18.263 -8.725 0.012 +ATOM 206 CA GLU A 108 36.511 15.064 -7.664 0.047 +ATOM 207 CB GLU A 108 33.792 14.693 -8.028 0.011 +ATOM 208 CA GLN A 109 37.033 11.309 -7.875 0.020 +ATOM 209 CB GLN A 109 38.931 10.842 -8.850 0.007 +ATOM 210 CA LYS A 110 34.303 8.676 -7.898 0.034 +ATOM 211 CB LYS A 110 31.898 9.783 -9.321 0.008 +ATOM 212 CA ILE A 111 33.733 4.940 -7.468 0.001 +ATOM 213 CB ILE A 111 34.420 3.674 -6.233 0.105 +ATOM 214 CA THR A 112 30.589 3.195 -8.577 0.165 +ATOM 215 CB THR A 112 29.883 3.623 -9.731 0.013 +ATOM 216 CA ILE A 113 29.450 -0.102 -6.873 0.282 +ATOM 217 CB ILE A 113 30.206 0.022 -5.153 1.192 +ATOM 218 CA LYS A 114 26.948 -2.391 -8.534 0.002 +ATOM 219 CB LYS A 114 28.174 -4.473 -10.170 0.020 +ATOM 220 CA ALA A 115 23.801 -3.276 -6.511 0.002 +ATOM 221 CB ALA A 115 23.101 -3.198 -6.789 0.003 +ATOM 222 CA SER A 116 24.884 -6.914 -6.377 0.020 +ATOM 223 CB SER A 116 25.199 -7.351 -7.516 0.000 +ATOM 224 CA SER A 117 28.171 -6.088 -4.653 0.002 +ATOM 225 CB SER A 117 28.837 -5.319 -5.377 0.011 +ATOM 226 CA GLY A 118 28.677 -6.300 -0.920 0.006 +ATOM 227 CA LEU A 119 27.520 -9.077 1.384 0.028 +ATOM 228 CB LEU A 119 28.517 -8.911 3.226 0.005 +ATOM 229 CA ASN A 120 24.872 -11.695 0.492 0.251 +ATOM 230 CB ASN A 120 25.651 -13.508 0.664 0.008 +ATOM 231 CA GLU A 121 21.783 -12.417 2.571 0.161 +ATOM 232 CB GLU A 121 21.103 -12.786 2.277 0.101 +ATOM 233 CA ASP A 122 23.293 -14.955 4.944 0.060 +ATOM 234 CB ASP A 122 22.951 -16.806 4.407 0.020 +ATOM 235 CA GLU A 123 26.452 -12.807 5.351 0.032 +ATOM 236 CB GLU A 123 28.077 -13.025 3.149 0.016 +ATOM 237 CA ILE A 124 24.178 -9.881 6.264 0.310 +ATOM 238 CB ILE A 124 23.022 -9.016 5.005 0.092 +ATOM 239 CA GLN A 125 22.649 -11.985 8.993 0.374 +ATOM 240 CB GLN A 125 22.218 -12.681 8.859 0.181 +ATOM 241 CA LYS A 126 26.119 -13.090 10.211 0.719 +ATOM 242 CB LYS A 126 28.986 -13.902 10.001 0.002 +ATOM 243 CA MET A 127 27.018 -9.346 10.255 1.011 +ATOM 244 CB MET A 127 28.364 -7.781 9.531 5.703 +ATOM 245 CA VAL A 128 24.296 -8.359 12.427 0.065 +ATOM 246 CB VAL A 128 22.872 -8.059 12.142 0.018 +ATOM 247 CA ARG A 129 24.923 -11.372 14.674 0.100 +ATOM 248 CB ARG A 129 24.163 -14.483 12.647 0.011 +ATOM 249 CA ASP A 130 28.640 -10.577 15.143 0.022 +ATOM 250 CB ASP A 130 29.749 -11.728 14.010 0.006 +ATOM 251 CA ALA A 131 28.001 -6.870 15.687 0.199 +ATOM 252 CB ALA A 131 27.618 -6.394 15.222 0.002 +ATOM 253 CA GLU A 132 25.745 -7.706 18.562 0.246 +ATOM 254 CB GLU A 132 24.992 -8.065 18.466 0.141 +ATOM 255 CA ALA A 133 28.056 -10.381 19.852 0.024 +ATOM 256 CB ALA A 133 28.312 -10.971 19.456 0.011 +ATOM 257 CA ASN A 134 30.892 -7.798 19.873 0.030 +ATOM 258 CB ASN A 134 32.005 -8.914 18.712 0.006 +ATOM 259 CA ALA A 135 29.003 -4.707 21.046 0.177 +ATOM 260 CB ALA A 135 28.287 -4.674 21.275 0.018 +ATOM 261 CA GLU A 136 31.259 -4.219 24.031 0.187 +ATOM 262 CB GLU A 136 31.282 -4.729 24.696 0.126 +ATOM 263 CA ALA A 137 34.544 -4.916 22.282 0.014 +ATOM 264 CB ALA A 137 34.713 -5.555 21.894 0.002 +ATOM 265 CA ASP A 138 33.449 -2.375 19.646 0.044 +ATOM 266 CB ASP A 138 32.709 -3.157 18.020 0.015 +ATOM 267 CA ARG A 139 32.617 0.194 22.364 0.095 +ATOM 268 CB ARG A 139 30.155 1.535 24.982 0.016 +ATOM 269 CA LYS A 140 36.118 -0.346 23.801 0.040 +ATOM 270 CB LYS A 140 36.313 -1.574 26.276 0.002 +ATOM 271 CA PHE A 141 37.654 0.065 20.301 0.303 +ATOM 272 CB PHE A 141 38.308 0.117 17.428 0.052 +ATOM 273 CA GLU A 142 35.720 3.240 19.732 0.260 +ATOM 274 CB GLU A 142 34.884 3.316 19.708 0.143 +ATOM 275 CA GLU A 143 36.761 4.859 23.003 0.032 +ATOM 276 CB GLU A 143 36.384 3.632 25.494 0.024 +ATOM 277 CA LEU A 144 40.382 3.797 22.306 0.012 +ATOM 278 CB LEU A 144 41.906 2.394 22.032 0.010 +ATOM 279 CA VAL A 145 40.331 5.601 18.960 0.013 +ATOM 280 CB VAL A 145 39.911 5.179 17.634 0.010 +ATOM 281 CA GLN A 146 38.650 8.633 20.595 0.008 +ATOM 282 CB GLN A 146 36.785 10.032 21.412 0.003 +ATOM 283 CA THR A 147 41.510 8.691 23.101 0.393 +ATOM 284 CB THR A 147 41.742 7.913 24.313 0.010 +ATOM 285 CA ARG A 148 44.233 8.221 20.540 0.308 +ATOM 286 CB ARG A 148 44.309 7.527 20.050 0.136 +ATOM 287 CA ASN A 149 42.807 10.856 18.220 0.070 +ATOM 288 CB ASN A 149 41.767 9.996 16.780 0.004 +ATOM 289 CA GLN A 150 42.498 13.330 21.187 0.037 +ATOM 290 CB GLN A 150 40.260 12.947 22.793 0.027 +ATOM 291 CA GLY A 151 46.130 12.597 22.097 0.024 +ATOM 292 CA ASP A 152 47.237 13.090 18.466 0.041 +ATOM 293 CB ASP A 152 47.195 12.893 16.507 0.008 +ATOM 294 CA HIS A 153 45.525 16.520 18.418 0.045 +ATOM 295 CB HIS A 153 43.862 18.539 18.993 0.013 +ATOM 296 CA LEU A 154 47.221 17.391 21.707 0.008 +ATOM 297 CB LEU A 154 46.824 17.205 23.762 0.004 +ATOM 298 CA LEU A 155 50.606 16.264 20.417 0.062 +ATOM 299 CB LEU A 155 51.902 14.807 19.682 0.014 +ATOM 300 CA HIS A 156 50.197 18.114 17.057 0.052 +ATOM 301 CB HIS A 156 49.493 18.580 14.482 0.022 +ATOM 302 CA SER A 157 48.760 21.279 18.640 0.062 +ATOM 303 CB SER A 157 47.520 21.351 18.861 0.001 +ATOM 304 CA THR A 158 51.273 21.493 21.421 0.258 +ATOM 305 CB THR A 158 51.424 20.852 22.710 1.072 +ATOM 306 CA ARG A 159 54.193 21.175 18.982 0.567 +ATOM 307 CB ARG A 159 55.393 17.381 18.260 0.046 +ATOM 308 CA LYS A 160 52.831 24.059 16.904 0.228 +ATOM 309 CB LYS A 160 52.063 24.075 16.536 0.149 +ATOM 310 CA GLN A 161 52.273 26.184 19.967 0.076 +ATOM 311 CB GLN A 161 49.851 25.524 21.087 0.011 +ATOM 312 CA VAL A 162 55.867 25.562 21.193 0.194 +ATOM 313 CB VAL A 162 56.590 24.388 21.684 0.016 +ATOM 314 CA GLU A 163 57.273 26.856 17.960 0.617 +ATOM 315 CB GLU A 163 57.096 26.534 17.209 0.129 +ATOM 316 CA GLU A 164 54.972 29.833 17.887 0.142 +ATOM 317 CB GLU A 164 54.151 29.809 17.804 0.136 +ATOM 318 CA ALA A 165 55.948 30.653 21.458 0.019 +ATOM 319 CB ALA A 165 55.822 30.223 22.070 0.001 +ATOM 320 CA GLY A 166 59.702 30.453 20.808 0.018 +ATOM 321 CA ASP A 167 61.666 32.409 23.415 0.057 +ATOM 322 CB ASP A 167 63.210 33.151 22.464 0.018 +ATOM 323 CA LYS A 168 58.403 33.339 25.158 0.028 +ATOM 324 CB LYS A 168 56.189 34.822 23.427 0.047 +ATOM 325 CA LEU A 169 58.468 29.801 26.628 0.009 +ATOM 326 CB LEU A 169 57.689 27.870 26.474 0.013 +ATOM 327 CA PRO A 170 60.757 29.455 29.701 0.003 +ATOM 328 CB PRO A 170 59.565 29.864 30.283 0.003 +ATOM 329 CA ALA A 171 63.478 26.762 29.454 0.007 +ATOM 330 CB ALA A 171 64.219 26.867 29.566 0.002 +ATOM 331 CA ASP A 172 62.234 24.718 32.442 0.029 +ATOM 332 CB ASP A 172 62.908 25.561 34.102 0.035 +ATOM 333 CA ASP A 173 58.755 24.616 30.887 0.018 +ATOM 334 CB ASP A 173 57.720 26.074 31.675 0.005 +ATOM 335 CA LYS A 174 59.938 23.683 27.370 0.023 +ATOM 336 CB LYS A 174 61.259 24.109 24.772 0.009 +ATOM 337 CA THR A 175 62.034 20.847 28.789 0.017 +ATOM 338 CB THR A 175 63.285 20.832 29.512 0.001 +ATOM 339 CA ALA A 176 59.130 19.341 30.703 0.470 +ATOM 340 CB ALA A 176 58.768 19.659 31.278 0.020 +ATOM 341 CA ILE A 177 56.664 19.796 27.744 0.431 +ATOM 342 CB ILE A 177 56.037 21.531 27.407 3.074 +ATOM 343 CA GLU A 178 58.991 18.320 25.183 0.047 +ATOM 344 CB GLU A 178 60.427 20.018 23.585 0.009 +ATOM 345 CA SER A 179 59.716 15.234 27.311 0.006 +ATOM 346 CB SER A 179 60.525 15.364 28.276 0.004 +ATOM 347 CA ALA A 180 55.965 14.801 27.782 0.010 +ATOM 348 CB ALA A 180 55.539 15.294 28.159 0.009 +ATOM 349 CA LEU A 181 55.425 15.196 24.040 0.004 +ATOM 350 CB LEU A 181 55.100 17.148 23.304 0.004 +ATOM 351 CA THR A 182 57.968 12.478 23.268 0.003 +ATOM 352 CB THR A 182 59.401 12.397 23.257 0.001 +ATOM 353 CA ALA A 183 56.343 10.216 25.842 0.003 +ATOM 354 CB ALA A 183 56.287 10.373 26.592 0.005 +ATOM 355 CA LEU A 184 52.893 10.966 24.405 0.026 +ATOM 356 CB LEU A 184 51.252 12.195 24.086 0.008 +ATOM 357 CA GLU A 185 54.008 10.201 20.841 0.031 +ATOM 358 CB GLU A 185 55.401 11.139 18.707 0.027 +ATOM 359 CA THR A 186 55.341 6.835 22.013 0.002 +ATOM 360 CB THR A 186 56.512 6.440 22.786 0.002 +ATOM 361 CA ALA A 187 52.067 6.045 23.786 0.003 +ATOM 362 CB ALA A 187 51.770 6.476 24.336 0.004 +ATOM 363 CA LEU A 188 50.040 6.890 20.668 0.026 +ATOM 364 CB LEU A 188 49.555 8.912 20.426 0.006 +ATOM 365 CA LYS A 189 51.957 4.089 18.880 0.013 +ATOM 366 CB LYS A 189 54.485 5.199 17.818 0.007 +ATOM 367 CA GLY A 190 50.489 1.488 21.265 0.008 +ATOM 368 CA GLU A 191 47.053 0.146 22.224 0.036 +ATOM 369 CB GLU A 191 46.621 -0.796 20.205 0.002 +ATOM 370 CA ASP A 192 47.065 1.005 25.928 0.043 +ATOM 371 CB ASP A 192 47.808 0.809 27.741 0.007 +ATOM 372 CA LYS A 193 44.329 3.616 26.519 0.031 +ATOM 373 CB LYS A 193 41.308 4.322 26.967 0.018 +ATOM 374 CA ALA A 194 45.373 4.281 30.100 0.004 +ATOM 375 CB ALA A 194 45.381 3.772 30.664 0.013 +ATOM 376 CA ALA A 195 48.963 4.849 28.995 0.007 +ATOM 377 CB ALA A 195 49.408 4.346 28.650 0.003 +ATOM 378 CA ILE A 196 47.853 7.376 26.324 0.043 +ATOM 379 CB ILE A 196 47.054 6.861 24.653 0.041 +ATOM 380 CA GLU A 197 45.645 9.119 28.878 0.041 +ATOM 381 CB GLU A 197 43.157 7.960 29.318 0.026 +ATOM 382 CA ALA A 198 48.564 9.155 31.327 0.547 +ATOM 383 CB ALA A 198 48.964 8.548 31.564 0.007 +ATOM 384 CA LYS A 199 50.826 10.953 29.018 0.351 +ATOM 385 CB LYS A 199 52.661 9.153 29.046 0.263 +ATOM 386 CA MET A 200 48.054 13.488 27.870 0.233 +ATOM 387 CB MET A 200 46.133 12.889 26.357 0.314 +ATOM 388 CA GLN A 201 47.636 14.093 31.672 0.068 +ATOM 389 CB GLN A 201 46.925 12.921 34.049 0.005 +ATOM 390 CA GLU A 202 51.379 14.697 32.181 0.022 +ATOM 391 CB GLU A 202 53.933 13.706 31.881 0.012 +ATOM 392 CA LEU A 203 51.331 17.100 29.217 0.011 +ATOM 393 CB LEU A 203 51.307 17.391 27.173 0.537 +ATOM 394 CA ALA A 204 48.325 18.917 30.711 0.044 +ATOM 395 CB ALA A 204 47.631 18.629 30.826 0.018 +ATOM 396 CA GLN A 205 50.168 19.174 34.042 0.041 +ATOM 397 CB GLN A 205 49.779 16.874 35.538 0.009 +ATOM 398 CA VAL A 206 53.346 20.741 32.618 0.012 +ATOM 399 CB VAL A 206 54.299 19.677 32.350 0.006 +ATOM 400 CA SER A 207 51.978 22.898 29.766 0.023 +ATOM 401 CB SER A 207 51.710 22.131 28.809 0.035 +ATOM 402 CA GLN A 208 50.250 25.608 31.916 0.035 +ATOM 403 CB GLN A 208 49.268 25.915 34.487 0.009 +ATOM 404 CA LYS A 209 52.714 28.381 30.950 0.023 +ATOM 405 CB LYS A 209 54.180 30.508 31.072 0.003 +ATOM 406 CA LEU A 210 52.612 27.382 27.259 0.027 +ATOM 407 CB LEU A 210 52.920 26.192 25.661 1.775 +ATOM 408 CA MET A 211 48.827 27.443 27.319 0.054 +ATOM 409 CB MET A 211 48.302 25.588 27.005 0.002 +ATOM 410 CA GLU A 212 48.883 30.942 28.847 0.027 +ATOM 411 CB GLU A 212 50.426 32.499 30.280 0.006 +ATOM 412 CA ILE A 213 51.206 32.178 26.118 0.006 +ATOM 413 CB ILE A 213 53.086 31.939 26.169 0.012 +ATOM 414 CA ALA A 214 49.432 30.400 23.258 0.014 +ATOM 415 CB ALA A 214 49.363 29.645 23.189 0.008 +ATOM 416 CA GLN A 215 46.094 31.732 24.538 0.004 +ATOM 417 CB GLN A 215 44.693 32.813 26.115 0.001 +TER +ATOM 418 CA ASN B 1 35.788 17.228 12.180 0.032 +ATOM 419 CB ASN B 1 36.032 19.105 12.811 0.019 +ATOM 420 CA ARG B 2 36.810 13.722 10.938 0.004 +ATOM 421 CB ARG B 2 35.868 11.098 13.058 0.002 +ATOM 422 CA LEU B 3 40.211 13.062 9.257 1.327 +ATOM 423 CB LEU B 3 41.304 14.221 10.536 0.009 +ATOM 424 CA LEU B 4 41.264 10.661 6.472 1.365 +ATOM 425 CB LEU B 4 39.533 10.589 5.286 95.342 +ATOM 426 CA LEU B 5 44.667 9.036 5.837 0.034 +ATOM 427 CB LEU B 5 45.044 7.734 7.435 0.024 +ATOM 428 CA THR B 6 46.551 8.760 2.521 0.002 +ATOM 429 CB THR B 6 47.561 9.832 2.331 0.011 +ATOM 430 CA GLY B 7 47.250 5.109 1.319 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.20 ENERGY 1.14571E+04 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 166 1 30 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 PHE 38 0 +SHEET 2 B4 2 ILE 84 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLU 85 ASP 89 0 +SHEET 2 B7 2 HIS 97 LYS 101 -1 N LYS 101 O GLU 85 +SHEET 1 B8 2 ILE 95 LYS 101 0 +SHEET 2 B8 2 GLU 108 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.458 +ATOM 2 CB VAL A 1 2.921 0.256 -0.296 0.134 +ATOM 3 CA LEU A 2 3.585 -3.806 0.000 0.451 +ATOM 4 CB LEU A 2 2.865 -5.601 -0.788 0.012 +ATOM 5 CA LEU A 3 7.349 -3.666 0.185 0.742 +ATOM 6 CB LEU A 3 7.726 -4.300 -0.514 0.483 +ATOM 7 CA LEU A 4 10.343 -1.361 0.454 0.036 +ATOM 8 CB LEU A 4 9.804 0.018 1.977 0.036 +ATOM 9 CA ASP A 5 13.785 -1.375 -1.166 0.034 +ATOM 10 CB ASP A 5 13.429 -1.190 -3.058 0.014 +ATOM 11 CA VAL A 6 16.143 -0.935 1.830 0.006 +ATOM 12 CB VAL A 6 15.290 -1.379 2.940 0.006 +ATOM 13 CA THR A 7 19.853 -1.011 2.680 0.004 +ATOM 14 CB THR A 7 20.404 0.311 2.780 0.015 +ATOM 15 CA PRO A 8 20.428 -4.094 4.860 0.021 +ATOM 16 CB PRO A 8 20.871 -4.544 3.608 0.104 +ATOM 17 CA LEU A 9 23.637 -2.784 6.419 0.015 +ATOM 18 CB LEU A 9 24.692 -4.569 6.624 0.017 +ATOM 19 CA SER A 10 25.277 0.641 7.032 0.018 +ATOM 20 CB SER A 10 25.279 0.963 8.221 0.035 +ATOM 21 CA LEU A 11 27.422 2.149 4.212 0.467 +ATOM 22 CB LEU A 11 26.450 1.535 2.507 0.013 +ATOM 23 CA GLY A 12 30.320 4.575 5.140 4.343 +ATOM 24 CA ILE A 13 33.516 4.773 4.034 6.954 +ATOM 25 CB ILE A 13 34.822 6.630 5.220 60.040 +ATOM 26 CA GLU A 14 37.236 4.601 6.874 0.098 +ATOM 27 CB GLU A 14 39.415 3.084 7.071 0.152 +ATOM 28 CA THR A 15 38.274 7.515 8.718 0.004 +ATOM 29 CB THR A 15 37.293 8.310 9.357 1.362 +ATOM 30 CA MET A 16 41.527 8.291 10.861 0.025 +ATOM 31 CB MET A 16 42.802 10.099 11.927 0.041 +ATOM 32 CA GLY A 17 41.956 5.621 13.561 0.009 +ATOM 33 CA GLY A 18 40.712 2.811 11.363 0.004 +ATOM 34 CA VAL A 19 37.083 3.437 12.334 0.109 +ATOM 35 CB VAL A 19 36.540 4.489 13.150 0.008 +ATOM 36 CA MET A 20 34.006 3.070 10.006 0.073 +ATOM 37 CB MET A 20 32.024 1.844 8.914 0.043 +ATOM 38 CA THR A 21 32.284 6.320 9.629 0.038 +ATOM 39 CB THR A 21 32.582 7.723 9.681 1.024 +ATOM 40 CA THR A 22 28.628 5.840 8.362 0.013 +ATOM 41 CB THR A 22 27.596 5.071 8.989 0.008 +ATOM 42 CA LEU A 23 27.277 7.904 5.494 0.004 +ATOM 43 CB LEU A 23 28.718 8.745 4.548 0.005 +ATOM 44 CA ILE A 24 24.059 5.900 4.926 0.005 +ATOM 45 CB ILE A 24 23.490 5.908 3.102 0.015 +ATOM 46 CA ALA A 25 22.488 4.134 7.919 0.103 +ATOM 47 CB ALA A 25 22.079 4.487 8.437 0.007 +ATOM 48 CA LYS A 26 21.137 0.538 8.120 0.300 +ATOM 49 CB LYS A 26 20.623 -1.708 9.975 0.058 +ATOM 50 CA ASN A 27 17.579 0.034 6.925 0.033 +ATOM 51 CB ASN A 27 17.170 -1.316 8.181 0.025 +ATOM 52 CA THR A 28 17.485 3.260 4.872 0.028 +ATOM 53 CB THR A 28 18.409 4.353 4.846 0.029 +ATOM 54 CA THR A 29 15.053 3.161 1.931 0.692 +ATOM 55 CB THR A 29 13.747 3.580 2.342 0.005 +ATOM 56 CA ILE A 30 16.513 3.699 -1.355 0.014 +ATOM 57 CB ILE A 30 17.682 2.380 -1.951 0.263 +ATOM 58 CA PRO A 31 16.986 6.126 -3.728 0.548 +ATOM 59 CB PRO A 31 15.923 6.314 -4.490 0.234 +ATOM 60 CA THR A 32 18.892 8.045 -1.041 0.104 +ATOM 61 CB THR A 32 19.251 7.450 0.192 0.006 +ATOM 62 CA LYS A 33 21.789 10.685 -1.291 0.043 +ATOM 63 CB LYS A 33 22.638 12.841 -3.333 0.065 +ATOM 64 CA HIS A 34 23.766 11.617 1.882 0.100 +ATOM 65 CB HIS A 34 22.048 10.357 3.417 0.061 +ATOM 66 CA SER A 35 27.029 13.709 2.093 0.044 +ATOM 67 CB SER A 35 26.848 14.321 1.072 0.008 +ATOM 68 CA GLN A 36 29.618 14.695 4.800 0.098 +ATOM 69 CB GLN A 36 30.080 13.516 7.146 0.050 +ATOM 70 CA VAL A 37 32.769 16.851 4.536 0.091 +ATOM 71 CB VAL A 37 32.882 18.263 4.232 0.008 +ATOM 72 CA PHE A 38 36.048 15.265 5.713 0.067 +ATOM 73 CB PHE A 38 34.622 12.824 5.792 0.092 +ATOM 74 CA SER A 39 39.647 16.677 5.775 0.058 +ATOM 75 CB SER A 39 40.061 17.709 6.272 0.027 +ATOM 76 CA THR A 40 43.253 15.618 5.706 0.012 +ATOM 77 CB THR A 40 44.017 16.457 4.866 0.246 +ATOM 78 CA ALA A 41 45.012 13.855 8.614 0.639 +ATOM 79 CB ALA A 41 45.032 13.126 8.713 0.016 +ATOM 80 CA GLU A 42 48.304 15.485 7.941 0.859 +ATOM 81 CB GLU A 42 48.985 14.755 7.583 0.439 +ATOM 82 CA ASP A 43 49.985 18.693 6.986 0.129 +ATOM 83 CB ASP A 43 50.469 19.680 8.602 0.051 +ATOM 84 CA ASN A 44 50.618 19.185 3.195 0.032 +ATOM 85 CB ASN A 44 52.229 19.495 2.161 0.028 +ATOM 86 CA GLN A 45 48.621 15.889 2.500 0.248 +ATOM 87 CB GLN A 45 46.932 14.050 3.577 0.089 +ATOM 88 CA SER A 46 48.245 15.700 -1.330 1.028 +ATOM 89 CB SER A 46 49.151 15.211 -1.956 0.013 +ATOM 90 CA ALA A 47 45.470 13.152 -1.339 20.220 +ATOM 91 CB ALA A 47 45.840 12.528 -1.930 1.065 +ATOM 92 CA VAL A 48 44.165 10.674 -0.553 18.146 +ATOM 93 CB VAL A 48 42.236 11.375 1.007 28.447 +ATOM 94 CA SER A 49 41.806 7.649 0.322 1.064 +ATOM 95 CB SER A 49 42.979 6.884 0.361 0.514 +ATOM 96 CA ILE A 50 38.259 6.647 0.332 1.254 +ATOM 97 CB ILE A 50 37.452 7.890 -0.476 4.923 +ATOM 98 CA HIS A 51 37.753 3.128 1.442 0.073 +ATOM 99 CB HIS A 51 38.458 0.841 2.571 0.060 +ATOM 100 CA VAL A 52 34.036 2.375 1.028 0.060 +ATOM 101 CB VAL A 52 33.201 2.506 -0.128 0.120 +ATOM 102 CA LEU A 53 32.649 0.036 3.736 0.116 +ATOM 103 CB LEU A 53 34.206 0.363 5.133 0.053 +ATOM 104 CA GLN A 54 29.457 -2.086 4.268 2.562 +ATOM 105 CB GLN A 54 27.745 -3.644 2.866 0.105 +ATOM 106 CA GLY A 55 28.336 -2.691 7.609 2.210 +ATOM 107 CA GLU A 56 27.815 -2.586 11.428 0.093 +ATOM 108 CB GLU A 56 25.648 -2.305 11.158 0.011 +ATOM 109 CA ARG A 57 31.166 -2.767 13.061 0.015 +ATOM 110 CB ARG A 57 32.114 -5.414 14.189 0.000 +ATOM 111 CA LYS A 58 33.072 0.192 14.500 0.121 +ATOM 112 CB LYS A 58 31.134 0.747 15.785 0.027 +ATOM 113 CA ARG A 59 36.442 -1.148 13.287 0.109 +ATOM 114 CB ARG A 59 38.936 -2.770 15.223 0.037 +ATOM 115 CA ALA A 60 36.641 -0.478 9.504 0.005 +ATOM 116 CB ALA A 60 37.095 0.053 9.208 0.074 +ATOM 117 CA ALA A 61 38.558 -3.745 9.121 0.032 +ATOM 118 CB ALA A 61 39.212 -3.914 9.477 0.019 +ATOM 119 CA ASP A 62 35.681 -5.767 10.546 0.098 +ATOM 120 CB ASP A 62 36.197 -5.940 12.395 0.021 +ATOM 121 CA ASN A 63 33.331 -4.465 7.810 0.026 +ATOM 122 CB ASN A 63 32.619 -2.963 8.775 0.021 +ATOM 123 CA LYS A 64 32.859 -5.544 4.151 0.023 +ATOM 124 CB LYS A 64 32.358 -6.942 1.950 0.000 +ATOM 125 CA SER A 65 35.152 -3.571 1.888 0.020 +ATOM 126 CB SER A 65 36.301 -3.444 1.493 0.031 +ATOM 127 CA LEU A 66 33.245 -2.506 -1.184 0.161 +ATOM 128 CB LEU A 66 31.275 -2.264 -0.693 0.443 +ATOM 129 CA GLY A 67 36.351 -0.986 -2.828 0.371 +ATOM 130 CA GLN A 68 38.665 2.145 -2.633 0.060 +ATOM 131 CB GLN A 68 40.982 1.603 -1.323 0.057 +ATOM 132 CA PHE A 69 39.831 5.073 -4.768 0.037 +ATOM 133 CB PHE A 69 37.475 6.703 -4.790 0.037 +ATOM 134 CA ASN A 70 42.101 8.088 -4.257 0.051 +ATOM 135 CB ASN A 70 43.755 7.201 -3.938 0.011 +ATOM 136 CA LEU A 71 41.372 11.846 -4.751 0.027 +ATOM 137 CB LEU A 71 40.125 13.446 -4.528 0.008 +ATOM 138 CA ASP A 72 44.711 13.640 -5.431 0.048 +ATOM 139 CB ASP A 72 45.614 13.132 -7.100 0.039 +ATOM 140 CA GLY A 73 45.736 17.197 -6.233 0.013 +ATOM 141 CA ILE A 74 44.932 18.562 -2.792 0.033 +ATOM 142 CB ILE A 74 44.183 17.543 -1.413 0.261 +ATOM 143 CA ASN A 75 46.969 21.840 -2.470 0.030 +ATOM 144 CB ASN A 75 46.331 22.953 -3.913 0.043 +ATOM 145 CA PRO A 76 49.395 22.401 0.461 0.011 +ATOM 146 CB PRO A 76 50.085 22.968 -0.604 0.003 +ATOM 147 CA ALA A 77 47.485 23.243 3.630 0.012 +ATOM 148 CB ALA A 77 46.750 23.223 3.447 0.005 +ATOM 149 CA PRO A 78 47.574 22.607 7.372 0.134 +ATOM 150 CB PRO A 78 47.357 23.997 7.402 0.003 +ATOM 151 CA ARG A 79 45.992 19.288 8.473 0.143 +ATOM 152 CB ARG A 79 45.788 17.538 11.617 0.044 +ATOM 153 CA GLY A 80 42.249 19.579 8.880 0.000 +ATOM 154 CA MET A 81 41.794 22.541 6.583 0.016 +ATOM 155 CB MET A 81 42.523 24.362 7.337 0.002 +ATOM 156 CA PRO A 82 40.978 20.910 3.228 0.183 +ATOM 157 CB PRO A 82 42.243 20.412 3.406 0.136 +ATOM 158 CA GLN A 83 37.415 20.366 2.345 18.268 +ATOM 159 CB GLN A 83 36.160 22.693 2.842 0.381 +ATOM 160 CA ILE A 84 35.613 16.123 2.088 17.726 +ATOM 161 CB ILE A 84 38.650 17.061 -0.107 36.995 +ATOM 162 CA GLU A 85 33.201 16.427 0.133 3.131 +ATOM 163 CB GLU A 85 30.876 17.557 -0.714 0.235 +ATOM 164 CA VAL A 86 31.833 13.302 0.616 2.814 +ATOM 165 CB VAL A 86 32.346 11.835 -0.075 31.345 +ATOM 166 CA THR A 87 28.793 11.685 -1.262 0.215 +ATOM 167 CB THR A 87 28.074 12.683 -2.056 0.058 +ATOM 168 CA PHE A 88 27.053 8.339 -1.027 0.050 +ATOM 169 CB PHE A 88 28.745 6.668 0.616 0.133 +ATOM 170 CA ASP A 89 24.190 8.202 -3.714 0.012 +ATOM 171 CB ASP A 89 23.464 9.039 -5.289 0.024 +ATOM 172 CA ILE A 90 22.068 5.059 -4.115 0.019 +ATOM 173 CB ILE A 90 22.137 3.776 -2.729 0.010 +ATOM 174 CA ASP A 91 19.724 5.215 -7.145 0.032 +ATOM 175 CB ASP A 91 20.676 4.503 -8.638 0.047 +ATOM 176 CA ALA A 92 16.443 3.442 -7.888 0.012 +ATOM 177 CB ALA A 92 15.917 3.690 -8.405 0.016 +ATOM 178 CA ASP A 93 18.350 0.593 -9.577 0.046 +ATOM 179 CB ASP A 93 18.470 1.073 -11.424 0.031 +ATOM 180 CA GLY A 94 20.232 0.055 -6.276 0.014 +ATOM 181 CA ILE A 95 23.613 1.179 -7.680 0.009 +ATOM 182 CB ILE A 95 23.828 1.194 -9.544 0.010 +ATOM 183 CA LEU A 96 25.837 3.027 -5.113 0.057 +ATOM 184 CB LEU A 96 26.746 3.063 -3.216 0.004 +ATOM 185 CA HIS A 97 27.703 6.036 -6.548 0.313 +ATOM 186 CB HIS A 97 26.164 5.975 -8.666 0.056 +ATOM 187 CA VAL A 98 30.463 7.251 -4.160 0.052 +ATOM 188 CB VAL A 98 31.069 6.696 -2.959 0.586 +ATOM 189 CA SER A 99 32.186 10.638 -4.874 0.031 +ATOM 190 CB SER A 99 31.391 11.519 -5.211 0.032 +ATOM 191 CA ALA A 100 34.922 12.708 -3.247 0.071 +ATOM 192 CB ALA A 100 35.663 12.568 -3.203 20.471 +ATOM 193 CA LYS A 101 35.275 16.364 -4.157 6.197 +ATOM 194 CB LYS A 101 33.239 18.018 -5.601 0.167 +ATOM 195 CA ASP A 102 37.922 19.185 -3.342 4.768 +ATOM 196 CB ASP A 102 39.625 20.099 -3.516 81.901 +ATOM 197 CA LYS A 103 36.038 22.088 -2.517 0.194 +ATOM 198 CB LYS A 103 33.610 21.955 -0.649 0.071 +ATOM 199 CA ASN A 104 39.245 24.319 -3.205 0.039 +ATOM 200 CB ASN A 104 41.138 24.736 -3.160 0.038 +ATOM 201 CA SER A 105 40.211 22.769 -6.517 0.009 +ATOM 202 CB SER A 105 40.851 21.738 -6.340 0.033 +ATOM 203 CA GLY A 106 36.876 21.369 -7.581 0.162 +ATOM 204 CA LYS A 107 38.652 18.060 -8.505 0.017 +ATOM 205 CB LYS A 107 41.651 18.103 -9.140 0.060 +ATOM 206 CA GLU A 108 36.328 14.925 -8.024 0.129 +ATOM 207 CB GLU A 108 33.691 14.553 -8.372 0.047 +ATOM 208 CA GLN A 109 36.926 11.165 -8.142 0.072 +ATOM 209 CB GLN A 109 38.824 10.678 -9.109 0.013 +ATOM 210 CA LYS A 110 34.151 8.550 -8.153 0.105 +ATOM 211 CB LYS A 110 31.793 9.607 -9.562 0.025 +ATOM 212 CA ILE A 111 33.619 4.777 -7.613 0.026 +ATOM 213 CB ILE A 111 34.303 3.611 -6.351 0.294 +ATOM 214 CA THR A 112 30.466 3.053 -8.685 0.081 +ATOM 215 CB THR A 112 29.772 3.446 -9.838 0.012 +ATOM 216 CA ILE A 113 29.322 -0.308 -6.910 0.223 +ATOM 217 CB ILE A 113 30.103 0.033 -5.252 0.991 +ATOM 218 CA LYS A 114 26.843 -2.561 -8.552 0.031 +ATOM 219 CB LYS A 114 28.051 -4.645 -10.112 0.045 +ATOM 220 CA ALA A 115 23.683 -3.384 -6.476 0.008 +ATOM 221 CB ALA A 115 22.986 -3.320 -6.766 0.002 +ATOM 222 CA SER A 116 24.779 -7.023 -6.297 0.039 +ATOM 223 CB SER A 116 25.081 -7.481 -7.406 0.004 +ATOM 224 CA SER A 117 28.061 -6.147 -4.579 0.007 +ATOM 225 CB SER A 117 28.715 -5.416 -5.303 0.022 +ATOM 226 CA GLY A 118 28.557 -6.301 -0.836 0.017 +ATOM 227 CA LEU A 119 27.415 -9.016 1.547 0.080 +ATOM 228 CB LEU A 119 28.401 -8.820 3.356 0.010 +ATOM 229 CA ASN A 120 24.757 -11.709 0.686 0.859 +ATOM 230 CB ASN A 120 25.525 -13.462 0.894 0.028 +ATOM 231 CA GLU A 121 21.792 -12.257 2.841 0.617 +ATOM 232 CB GLU A 121 20.946 -12.734 2.479 0.400 +ATOM 233 CA ASP A 122 23.149 -14.862 5.191 0.175 +ATOM 234 CB ASP A 122 22.826 -16.678 4.704 0.032 +ATOM 235 CA GLU A 123 26.364 -12.671 5.523 0.102 +ATOM 236 CB GLU A 123 27.949 -12.935 3.385 0.063 +ATOM 237 CA ILE A 124 24.060 -9.716 6.428 1.006 +ATOM 238 CB ILE A 124 22.908 -8.932 5.146 0.258 +ATOM 239 CA GLN A 125 22.603 -11.650 9.212 1.093 +ATOM 240 CB GLN A 125 22.071 -12.524 9.060 0.559 +ATOM 241 CA LYS A 126 26.066 -12.886 10.439 0.385 +ATOM 242 CB LYS A 126 28.860 -13.673 10.240 0.026 +ATOM 243 CA MET A 127 26.700 -9.050 10.367 0.974 +ATOM 244 CB MET A 127 28.403 -7.733 9.693 5.421 +ATOM 245 CA VAL A 128 24.194 -8.080 12.585 0.124 +ATOM 246 CB VAL A 128 22.765 -7.793 12.268 0.019 +ATOM 247 CA ARG A 129 24.793 -11.108 14.820 0.326 +ATOM 248 CB ARG A 129 24.053 -14.186 12.905 0.049 +ATOM 249 CA ASP A 130 28.543 -10.255 15.299 0.054 +ATOM 250 CB ASP A 130 29.626 -11.414 14.211 0.026 +ATOM 251 CA ALA A 131 27.853 -6.546 15.778 0.663 +ATOM 252 CB ALA A 131 27.497 -6.063 15.304 0.007 +ATOM 253 CA GLU A 132 25.775 -7.226 18.688 0.784 +ATOM 254 CB GLU A 132 24.827 -7.682 18.574 0.479 +ATOM 255 CA ALA A 133 27.916 -9.959 20.010 0.061 +ATOM 256 CB ALA A 133 28.187 -10.552 19.640 0.015 +ATOM 257 CA ASN A 134 30.800 -7.388 19.963 0.079 +ATOM 258 CB ASN A 134 31.884 -8.506 18.857 0.021 +ATOM 259 CA ALA A 135 28.885 -4.272 21.120 0.642 +ATOM 260 CB ALA A 135 28.176 -4.227 21.330 0.028 +ATOM 261 CA GLU A 136 31.145 -3.607 23.948 0.688 +ATOM 262 CB GLU A 136 31.171 -4.233 24.784 0.453 +ATOM 263 CA ALA A 137 34.423 -4.451 22.358 0.033 +ATOM 264 CB ALA A 137 34.595 -5.086 21.964 0.005 +ATOM 265 CA ASP A 138 33.331 -1.966 19.617 0.134 +ATOM 266 CB ASP A 138 32.601 -2.760 18.051 0.040 +ATOM 267 CA ARG A 139 32.450 0.696 22.365 0.256 +ATOM 268 CB ARG A 139 30.052 2.064 24.888 0.067 +ATOM 269 CA LYS A 140 36.006 0.145 23.774 0.114 +ATOM 270 CB LYS A 140 36.197 -1.013 26.251 0.013 +ATOM 271 CA PHE A 141 37.527 0.492 20.192 0.991 +ATOM 272 CB PHE A 141 38.185 0.518 17.399 0.155 +ATOM 273 CA GLU A 142 35.760 3.655 19.624 0.858 +ATOM 274 CB GLU A 142 34.714 3.744 19.590 0.484 +ATOM 275 CA GLU A 143 36.617 5.324 22.906 0.119 +ATOM 276 CB GLU A 143 36.260 4.184 25.353 0.070 +ATOM 277 CA LEU A 144 40.271 4.268 22.162 0.015 +ATOM 278 CB LEU A 144 41.781 2.871 21.929 0.021 +ATOM 279 CA VAL A 145 40.199 6.009 18.795 0.037 +ATOM 280 CB VAL A 145 39.804 5.556 17.487 0.020 +ATOM 281 CA GLN A 146 38.523 9.090 20.376 0.027 +ATOM 282 CB GLN A 146 36.676 10.487 21.155 0.015 +ATOM 283 CA THR A 147 41.389 9.151 22.859 1.373 +ATOM 284 CB THR A 147 41.618 8.424 24.095 0.020 +ATOM 285 CA ARG A 148 44.110 8.844 20.441 1.154 +ATOM 286 CB ARG A 148 44.196 7.928 19.804 0.455 +ATOM 287 CA ASN A 149 42.680 11.216 17.897 0.215 +ATOM 288 CB ASN A 149 41.657 10.365 16.529 0.013 +ATOM 289 CA GLN A 150 42.336 13.772 20.905 0.088 +ATOM 290 CB GLN A 150 40.164 13.432 22.467 0.089 +ATOM 291 CA GLY A 151 46.019 13.076 21.779 0.070 +ATOM 292 CA ASP A 152 47.124 13.485 18.120 0.118 +ATOM 293 CB ASP A 152 47.081 13.246 16.206 0.025 +ATOM 294 CA HIS A 153 45.378 16.961 18.042 0.129 +ATOM 295 CB HIS A 153 43.758 18.935 18.560 0.054 +ATOM 296 CA LEU A 154 47.106 17.852 21.317 0.016 +ATOM 297 CB LEU A 154 46.714 17.708 23.354 0.013 +ATOM 298 CA LEU A 155 50.506 16.689 20.027 0.168 +ATOM 299 CB LEU A 155 51.777 15.241 19.330 0.035 +ATOM 300 CA HIS A 156 50.063 18.502 16.581 0.145 +ATOM 301 CB HIS A 156 49.383 18.891 14.074 0.080 +ATOM 302 CA SER A 157 48.631 21.680 18.166 0.077 +ATOM 303 CB SER A 157 47.407 21.757 18.374 0.004 +ATOM 304 CA THR A 158 51.139 21.915 20.889 0.613 +ATOM 305 CB THR A 158 51.337 21.447 22.221 1.501 +ATOM 306 CA ARG A 159 54.086 21.496 18.486 1.813 +ATOM 307 CB ARG A 159 55.265 17.799 17.864 0.141 +ATOM 308 CA LYS A 160 52.893 24.428 16.442 0.842 +ATOM 309 CB LYS A 160 51.896 24.432 15.969 0.554 +ATOM 310 CA GLN A 161 52.085 26.601 19.397 0.243 +ATOM 311 CB GLN A 161 49.744 25.976 20.503 0.038 +ATOM 312 CA VAL A 162 55.749 26.004 20.596 0.652 +ATOM 313 CB VAL A 162 56.466 24.851 21.124 0.026 +ATOM 314 CA GLU A 163 57.181 27.293 17.502 2.064 +ATOM 315 CB GLU A 163 56.963 26.880 16.572 0.473 +ATOM 316 CA GLU A 164 55.004 30.215 17.221 0.562 +ATOM 317 CB GLU A 164 53.982 30.194 17.135 0.490 +ATOM 318 CA ALA A 165 55.797 31.108 20.788 0.048 +ATOM 319 CB ALA A 165 55.701 30.688 21.402 0.005 +ATOM 320 CA GLY A 166 59.587 30.887 20.141 0.030 +ATOM 321 CA ASP A 167 61.577 32.900 22.688 0.169 +ATOM 322 CB ASP A 167 63.083 33.614 21.742 0.041 +ATOM 323 CA LYS A 168 58.243 33.907 24.385 0.099 +ATOM 324 CB LYS A 168 56.095 35.310 22.682 0.125 +ATOM 325 CA LEU A 169 58.358 30.345 25.983 0.018 +ATOM 326 CB LEU A 169 57.588 28.437 25.855 0.067 +ATOM 327 CA PRO A 170 60.630 30.083 29.050 0.004 +ATOM 328 CB PRO A 170 59.452 30.501 29.615 0.004 +ATOM 329 CA ALA A 171 63.364 27.378 28.859 0.020 +ATOM 330 CB ALA A 171 64.105 27.488 28.966 0.000 +ATOM 331 CA ASP A 172 62.129 25.412 31.897 0.081 +ATOM 332 CB ASP A 172 62.784 26.264 33.509 0.073 +ATOM 333 CA ASP A 173 58.623 25.289 30.348 0.051 +ATOM 334 CB ASP A 173 57.608 26.738 31.083 0.015 +ATOM 335 CA LYS A 174 59.844 24.262 26.794 0.059 +ATOM 336 CB LYS A 174 61.142 24.627 24.241 0.036 +ATOM 337 CA THR A 175 61.918 21.447 28.320 0.006 +ATOM 338 CB THR A 175 63.167 21.456 29.033 0.002 +ATOM 339 CA ALA A 176 59.022 20.010 30.260 0.498 +ATOM 340 CB ALA A 176 58.665 20.317 30.827 0.015 +ATOM 341 CA ILE A 177 56.452 20.271 27.218 0.345 +ATOM 342 CB ILE A 177 56.060 22.060 27.023 3.353 +ATOM 343 CA GLU A 178 58.919 18.900 24.732 0.118 +ATOM 344 CB GLU A 178 60.308 20.508 23.136 0.040 +ATOM 345 CA SER A 179 59.591 15.810 26.968 0.008 +ATOM 346 CB SER A 179 60.402 15.965 27.904 0.018 +ATOM 347 CA ALA A 180 55.846 15.388 27.423 0.021 +ATOM 348 CB ALA A 180 55.428 15.894 27.789 0.007 +ATOM 349 CA LEU A 181 55.305 15.727 23.671 0.012 +ATOM 350 CB LEU A 181 54.984 17.642 22.898 0.003 +ATOM 351 CA THR A 182 57.859 12.970 22.973 0.002 +ATOM 352 CB THR A 182 59.281 12.895 22.956 0.003 +ATOM 353 CA ALA A 183 56.229 10.765 25.575 0.007 +ATOM 354 CB ALA A 183 56.174 10.940 26.322 0.008 +ATOM 355 CA LEU A 184 52.766 11.486 24.130 0.085 +ATOM 356 CB LEU A 184 51.141 12.699 23.788 0.016 +ATOM 357 CA GLU A 185 53.919 10.663 20.545 0.075 +ATOM 358 CB GLU A 185 55.279 11.533 18.450 0.075 +ATOM 359 CA THR A 186 55.218 7.308 21.826 0.003 +ATOM 360 CB THR A 186 56.391 6.929 22.604 0.006 +ATOM 361 CA ALA A 187 51.947 6.550 23.613 0.007 +ATOM 362 CB ALA A 187 51.661 6.994 24.154 0.004 +ATOM 363 CA LEU A 188 49.918 7.346 20.476 0.083 +ATOM 364 CB LEU A 188 49.433 9.344 20.197 0.011 +ATOM 365 CA LYS A 189 51.878 4.515 18.738 0.050 +ATOM 366 CB LYS A 189 54.356 5.581 17.668 0.035 +ATOM 367 CA GLY A 190 50.363 1.943 21.186 0.008 +ATOM 368 CA GLU A 191 46.931 0.630 22.180 0.070 +ATOM 369 CB GLU A 191 46.502 -0.360 20.177 0.002 +ATOM 370 CA ASP A 192 46.969 1.558 25.894 0.137 +ATOM 371 CB ASP A 192 47.693 1.404 27.666 0.019 +ATOM 372 CA LYS A 193 44.149 4.185 26.398 0.101 +ATOM 373 CB LYS A 193 41.210 4.888 26.827 0.074 +ATOM 374 CA ALA A 194 45.272 4.923 29.962 0.008 +ATOM 375 CB ALA A 194 45.262 4.430 30.530 0.014 +ATOM 376 CA ALA A 195 48.848 5.461 28.849 0.022 +ATOM 377 CB ALA A 195 49.289 4.959 28.513 0.005 +ATOM 378 CA ILE A 196 47.722 7.956 26.115 0.121 +ATOM 379 CB ILE A 196 46.953 7.367 24.478 0.127 +ATOM 380 CA GLU A 197 45.487 9.707 28.653 0.136 +ATOM 381 CB GLU A 197 43.061 8.590 29.100 0.083 +ATOM 382 CA ALA A 198 48.443 9.816 31.061 0.586 +ATOM 383 CB ALA A 198 48.847 9.220 31.333 0.004 +ATOM 384 CA LYS A 199 50.734 11.573 28.925 0.340 +ATOM 385 CB LYS A 199 52.583 9.734 28.803 0.235 +ATOM 386 CA MET A 200 47.898 14.157 27.445 0.150 +ATOM 387 CB MET A 200 45.983 13.458 26.006 0.185 +ATOM 388 CA GLN A 201 47.505 14.737 31.387 0.150 +ATOM 389 CB GLN A 201 46.813 13.645 33.722 0.044 +ATOM 390 CA GLU A 202 51.309 15.353 31.812 0.072 +ATOM 391 CB GLU A 202 53.801 14.382 31.548 0.054 +ATOM 392 CA LEU A 203 51.207 17.736 28.815 0.020 +ATOM 393 CB LEU A 203 51.171 17.891 26.794 0.739 +ATOM 394 CA ALA A 204 48.218 19.570 30.270 0.123 +ATOM 395 CB ALA A 204 47.527 19.287 30.398 0.027 +ATOM 396 CA GLN A 205 50.046 19.836 33.633 0.117 +ATOM 397 CB GLN A 205 49.664 17.633 35.132 0.047 +ATOM 398 CA VAL A 206 53.225 21.434 32.136 0.020 +ATOM 399 CB VAL A 206 54.175 20.362 31.894 0.014 +ATOM 400 CA SER A 207 51.864 23.513 29.227 0.079 +ATOM 401 CB SER A 207 51.606 22.753 28.313 0.053 +ATOM 402 CA GLN A 208 50.115 26.283 31.400 0.087 +ATOM 403 CB GLN A 208 49.157 26.636 33.890 0.052 +ATOM 404 CA LYS A 209 52.607 29.030 30.306 0.031 +ATOM 405 CB LYS A 209 54.068 31.158 30.392 0.004 +ATOM 406 CA LEU A 210 52.473 27.965 26.630 0.042 +ATOM 407 CB LEU A 210 52.706 26.807 25.013 1.829 +ATOM 408 CA MET A 211 48.716 28.040 26.710 0.137 +ATOM 409 CB MET A 211 48.184 26.152 26.434 0.006 +ATOM 410 CA GLU A 212 48.796 31.572 28.183 0.075 +ATOM 411 CB GLU A 212 50.306 33.124 29.560 0.025 +ATOM 412 CA ILE A 213 51.095 32.716 25.413 0.009 +ATOM 413 CB ILE A 213 52.959 32.485 25.467 0.019 +ATOM 414 CA ALA A 214 49.318 30.896 22.595 0.027 +ATOM 415 CB ALA A 214 49.252 30.142 22.537 0.009 +ATOM 416 CA GLN A 215 45.968 32.265 23.847 0.006 +ATOM 417 CB GLN A 215 44.579 33.361 25.394 0.002 +TER +ATOM 418 CA ASN B 1 35.681 17.520 11.795 0.071 +ATOM 419 CB ASN B 1 35.915 19.367 12.374 0.051 +ATOM 420 CA ARG B 2 36.678 13.924 10.637 0.002 +ATOM 421 CB ARG B 2 35.753 11.389 12.777 0.013 +ATOM 422 CA LEU B 3 40.119 13.316 8.914 2.824 +ATOM 423 CB LEU B 3 41.185 14.458 10.186 0.026 +ATOM 424 CA LEU B 4 41.035 10.643 6.481 3.053 +ATOM 425 CB LEU B 4 39.029 10.300 5.847 65.930 +ATOM 426 CA LEU B 5 44.569 9.197 5.573 0.046 +ATOM 427 CB LEU B 5 44.929 7.919 7.215 0.069 +ATOM 428 CA THR B 6 46.446 8.811 2.300 0.005 +ATOM 429 CB THR B 6 47.443 9.886 2.087 0.027 +ATOM 430 CA GLY B 7 47.127 5.179 1.177 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.30 ENERGY 1.13953E+04 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 PHE 38 0 +SHEET 2 B3 2 ILE 84 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 SER 46 HIS 51 0 +SHEET 2 B4 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B5 2 VAL 52 GLN 54 0 +SHEET 2 B5 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B6 2 GLU 85 ASP 89 0 +SHEET 2 B6 2 HIS 97 LYS 101 -1 N LYS 101 O GLU 85 +SHEET 1 B7 2 ILE 95 LYS 101 0 +SHEET 2 B7 2 GLU 108 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.678 +ATOM 2 CB VAL A 1 2.720 0.293 -0.373 0.210 +ATOM 3 CA LEU A 2 3.396 -3.807 0.000 0.796 +ATOM 4 CB LEU A 2 2.704 -5.580 -0.698 0.017 +ATOM 5 CA LEU A 3 7.121 -3.505 0.370 1.319 +ATOM 6 CB LEU A 3 7.595 -4.328 -0.510 0.861 +ATOM 7 CA LEU A 4 10.185 -1.308 0.435 0.050 +ATOM 8 CB LEU A 4 9.649 0.091 1.901 0.063 +ATOM 9 CA ASP A 5 13.615 -1.369 -1.232 0.053 +ATOM 10 CB ASP A 5 13.271 -1.243 -3.070 0.035 +ATOM 11 CA VAL A 6 15.972 -0.846 1.801 0.006 +ATOM 12 CB VAL A 6 15.123 -1.257 2.910 0.008 +ATOM 13 CA THR A 7 19.696 -0.892 2.646 0.003 +ATOM 14 CB THR A 7 20.238 0.412 2.705 0.015 +ATOM 15 CA PRO A 8 20.269 -3.923 4.915 0.029 +ATOM 16 CB PRO A 8 20.709 -4.372 3.672 0.129 +ATOM 17 CA LEU A 9 23.489 -2.589 6.425 0.028 +ATOM 18 CB LEU A 9 24.525 -4.330 6.688 0.031 +ATOM 19 CA SER A 10 25.123 0.881 6.962 0.028 +ATOM 20 CB SER A 10 25.111 1.223 8.109 0.060 +ATOM 21 CA LEU A 11 27.276 2.295 4.056 0.694 +ATOM 22 CB LEU A 11 26.300 1.643 2.407 0.030 +ATOM 23 CA GLY A 12 30.037 4.765 5.085 7.544 +ATOM 24 CA ILE A 13 33.437 4.621 3.413 12.054 +ATOM 25 CB ILE A 13 34.593 6.596 5.524 17.117 +ATOM 26 CA GLU A 14 36.999 4.809 6.635 0.668 +ATOM 27 CB GLU A 14 39.198 3.341 6.898 0.906 +ATOM 28 CA THR A 15 38.179 7.762 8.525 2.344 +ATOM 29 CB THR A 15 37.349 8.614 9.284 56.082 +ATOM 30 CA MET A 16 41.364 8.675 10.556 0.072 +ATOM 31 CB MET A 16 42.622 10.453 11.555 0.160 +ATOM 32 CA GLY A 17 41.795 6.031 13.328 0.011 +ATOM 33 CA GLY A 18 40.556 3.158 11.219 0.004 +ATOM 34 CA VAL A 19 36.911 3.839 12.173 0.182 +ATOM 35 CB VAL A 19 36.377 4.896 12.944 0.012 +ATOM 36 CA MET A 20 33.795 3.332 9.820 0.123 +ATOM 37 CB MET A 20 31.885 2.136 8.808 0.102 +ATOM 38 CA THR A 21 32.150 6.632 9.387 0.026 +ATOM 39 CB THR A 21 32.322 8.049 9.377 1.032 +ATOM 40 CA THR A 22 28.466 6.107 8.145 0.018 +ATOM 41 CB THR A 22 27.438 5.367 8.784 0.015 +ATOM 42 CA LEU A 23 27.103 8.092 5.209 0.009 +ATOM 43 CB LEU A 23 28.559 8.908 4.240 0.005 +ATOM 44 CA ILE A 24 23.903 6.064 4.675 0.011 +ATOM 45 CB ILE A 24 23.338 6.034 2.879 0.033 +ATOM 46 CA ALA A 25 22.324 4.400 7.738 0.175 +ATOM 47 CB ALA A 25 21.913 4.765 8.240 0.006 +ATOM 48 CA LYS A 26 20.955 0.758 8.098 0.434 +ATOM 49 CB LYS A 26 20.459 -1.365 9.943 0.113 +ATOM 50 CA ASN A 27 17.412 0.233 6.892 0.037 +ATOM 51 CB ASN A 27 17.008 -1.031 8.145 0.048 +ATOM 52 CA THR A 28 17.337 3.436 4.706 0.038 +ATOM 53 CB THR A 28 18.238 4.517 4.672 0.037 +ATOM 54 CA THR A 29 14.872 3.275 1.793 0.810 +ATOM 55 CB THR A 29 13.580 3.685 2.179 0.011 +ATOM 56 CA ILE A 30 16.348 3.534 -1.420 0.058 +ATOM 57 CB ILE A 30 17.512 2.321 -2.043 0.248 +ATOM 58 CA PRO A 31 16.847 6.203 -4.095 0.701 +ATOM 59 CB PRO A 31 15.761 6.252 -4.767 0.259 +ATOM 60 CA THR A 32 18.735 8.021 -1.293 0.215 +ATOM 61 CB THR A 32 19.090 7.479 -0.083 0.004 +ATOM 62 CA LYS A 33 21.654 10.758 -1.741 0.064 +ATOM 63 CB LYS A 33 22.464 12.751 -3.741 0.152 +ATOM 64 CA HIS A 34 23.544 11.647 1.554 0.189 +ATOM 65 CB HIS A 34 21.907 10.496 3.041 0.121 +ATOM 66 CA SER A 35 26.865 13.822 1.606 0.071 +ATOM 67 CB SER A 35 26.683 14.383 0.608 0.014 +ATOM 68 CA GLN A 36 29.474 14.809 4.386 0.392 +ATOM 69 CB GLN A 36 29.911 13.755 6.668 0.116 +ATOM 70 CA VAL A 37 32.588 17.038 4.005 0.415 +ATOM 71 CB VAL A 37 32.715 18.418 3.652 0.038 +ATOM 72 CA PHE A 38 35.852 15.370 5.219 0.210 +ATOM 73 CB PHE A 38 34.467 13.050 5.371 0.162 +ATOM 74 CA SER A 39 39.486 16.897 5.245 0.061 +ATOM 75 CB SER A 39 39.891 17.905 5.686 0.051 +ATOM 76 CA THR A 40 43.082 15.824 5.204 0.025 +ATOM 77 CB THR A 40 43.879 16.577 4.341 0.309 +ATOM 78 CA ALA A 41 44.871 14.088 8.139 1.212 +ATOM 79 CB ALA A 41 44.879 13.393 8.271 0.024 +ATOM 80 CA GLU A 42 47.990 15.904 7.512 1.468 +ATOM 81 CB GLU A 42 48.874 14.943 7.072 0.812 +ATOM 82 CA ASP A 43 49.868 18.910 6.412 0.214 +ATOM 83 CB ASP A 43 50.311 19.934 7.954 0.099 +ATOM 84 CA ASN A 44 50.493 19.298 2.555 0.082 +ATOM 85 CB ASN A 44 52.050 19.572 1.551 0.076 +ATOM 86 CA GLN A 45 48.398 15.951 2.011 0.290 +ATOM 87 CB GLN A 45 46.788 14.205 3.093 0.181 +ATOM 88 CA SER A 46 48.104 15.631 -1.832 1.805 +ATOM 89 CB SER A 46 48.984 15.173 -2.445 0.016 +ATOM 90 CA ALA A 47 45.338 13.432 -1.835 14.357 +ATOM 91 CB ALA A 47 45.689 12.626 -2.353 2.059 +ATOM 92 CA VAL A 48 44.601 10.009 -1.246 14.399 +ATOM 93 CB VAL A 48 42.379 11.416 0.181 29.351 +ATOM 94 CA SER A 49 41.589 7.853 0.067 1.141 +ATOM 95 CB SER A 49 42.774 6.987 0.108 0.649 +ATOM 96 CA ILE A 50 38.207 6.651 0.213 1.436 +ATOM 97 CB ILE A 50 37.394 7.732 -0.850 4.571 +ATOM 98 CA HIS A 51 37.599 3.112 1.317 0.551 +ATOM 99 CB HIS A 51 38.283 0.970 2.473 0.111 +ATOM 100 CA VAL A 52 33.875 2.427 0.899 0.090 +ATOM 101 CB VAL A 52 33.070 2.563 -0.238 1.010 +ATOM 102 CA LEU A 53 32.504 0.187 3.712 0.172 +ATOM 103 CB LEU A 53 34.028 0.548 5.037 0.098 +ATOM 104 CA GLN A 54 29.285 -2.005 4.185 2.279 +ATOM 105 CB GLN A 54 27.615 -3.511 2.919 0.178 +ATOM 106 CA GLY A 55 27.989 -2.154 7.576 1.968 +ATOM 107 CA GLU A 56 27.687 -2.269 11.427 0.086 +ATOM 108 CB GLU A 56 25.489 -1.961 11.156 0.009 +ATOM 109 CA ARG A 57 31.009 -2.360 13.080 0.029 +ATOM 110 CB ARG A 57 31.953 -4.973 14.276 0.000 +ATOM 111 CA LYS A 58 32.919 0.636 14.394 0.214 +ATOM 112 CB LYS A 58 30.955 1.234 15.702 0.039 +ATOM 113 CA ARG A 59 36.337 -0.779 13.288 0.216 +ATOM 114 CB ARG A 59 38.760 -2.306 15.216 0.072 +ATOM 115 CA ALA A 60 36.475 -0.180 9.447 0.002 +ATOM 116 CB ALA A 60 36.948 0.341 9.169 0.150 +ATOM 117 CA ALA A 61 38.392 -3.440 9.160 0.042 +ATOM 118 CB ALA A 61 39.036 -3.606 9.523 0.021 +ATOM 119 CA ASP A 62 35.539 -5.430 10.682 0.146 +ATOM 120 CB ASP A 62 36.034 -5.547 12.480 0.044 +ATOM 121 CA ASN A 63 33.151 -4.168 7.894 0.034 +ATOM 122 CB ASN A 63 32.464 -2.694 8.790 0.045 +ATOM 123 CA LYS A 64 32.689 -5.406 4.218 0.025 +ATOM 124 CB LYS A 64 32.197 -6.848 2.087 0.001 +ATOM 125 CA SER A 65 35.014 -3.473 1.930 0.014 +ATOM 126 CB SER A 65 36.128 -3.365 1.544 0.037 +ATOM 127 CA LEU A 66 33.051 -2.523 -1.153 0.138 +ATOM 128 CB LEU A 66 31.124 -2.305 -0.656 0.410 +ATOM 129 CA GLY A 67 36.194 -1.085 -2.853 0.574 +ATOM 130 CA GLN A 68 38.592 2.067 -2.708 0.092 +ATOM 131 CB GLN A 68 40.795 1.603 -1.444 0.110 +ATOM 132 CA PHE A 69 39.565 5.032 -4.975 0.095 +ATOM 133 CB PHE A 69 37.328 6.581 -5.033 0.070 +ATOM 134 CA ASN A 70 41.999 7.956 -4.551 0.083 +ATOM 135 CB ASN A 70 43.585 7.127 -4.211 0.026 +ATOM 136 CA LEU A 71 41.197 11.759 -5.147 0.044 +ATOM 137 CB LEU A 71 39.972 13.338 -4.973 0.021 +ATOM 138 CA ASP A 72 44.569 13.492 -5.921 0.088 +ATOM 139 CB ASP A 72 45.437 12.957 -7.516 0.071 +ATOM 140 CA GLY A 73 45.577 17.037 -6.782 0.011 +ATOM 141 CA ILE A 74 44.751 18.507 -3.375 0.055 +ATOM 142 CB ILE A 74 44.123 17.538 -1.943 7.097 +ATOM 143 CA ASN A 75 46.794 21.813 -3.180 0.056 +ATOM 144 CB ASN A 75 46.175 22.854 -4.609 0.080 +ATOM 145 CA PRO A 76 49.241 22.438 -0.254 0.015 +ATOM 146 CB PRO A 76 49.921 22.974 -1.318 0.003 +ATOM 147 CA ALA A 77 47.315 23.368 2.892 0.016 +ATOM 148 CB ALA A 77 46.588 23.344 2.714 0.003 +ATOM 149 CA PRO A 78 47.406 22.843 6.652 0.243 +ATOM 150 CB PRO A 78 47.191 24.226 6.652 0.007 +ATOM 151 CA ARG A 79 45.823 19.523 7.944 0.263 +ATOM 152 CB ARG A 79 45.629 17.912 11.029 0.088 +ATOM 153 CA GLY A 80 42.095 19.864 8.252 0.002 +ATOM 154 CA MET A 81 41.619 22.747 5.874 0.003 +ATOM 155 CB MET A 81 42.359 24.599 6.573 0.003 +ATOM 156 CA PRO A 82 40.821 21.021 2.575 0.343 +ATOM 157 CB PRO A 82 42.076 20.573 2.754 0.175 +ATOM 158 CA GLN A 83 37.247 20.392 1.642 8.736 +ATOM 159 CB GLN A 83 36.023 22.737 2.109 0.646 +ATOM 160 CA ILE A 84 34.813 16.299 1.963 8.072 +ATOM 161 CB ILE A 84 38.975 16.922 -0.555 11.456 +ATOM 162 CA GLU A 85 33.020 16.483 -0.560 2.920 +ATOM 163 CB GLU A 85 30.749 17.549 -1.300 0.163 +ATOM 164 CA VAL A 86 31.565 13.637 0.294 1.589 +ATOM 165 CB VAL A 86 31.775 11.932 -0.827 27.635 +ATOM 166 CA THR A 87 28.652 11.658 -1.693 0.235 +ATOM 167 CB THR A 87 27.923 12.634 -2.484 0.036 +ATOM 168 CA PHE A 88 26.922 8.290 -1.251 0.098 +ATOM 169 CB PHE A 88 28.566 6.732 0.327 0.236 +ATOM 170 CA ASP A 89 24.020 8.150 -4.043 0.012 +ATOM 171 CB ASP A 89 23.312 8.912 -5.591 0.058 +ATOM 172 CA ILE A 90 21.899 4.962 -4.294 0.035 +ATOM 173 CB ILE A 90 21.975 3.734 -2.909 0.018 +ATOM 174 CA ASP A 91 19.586 5.026 -7.390 0.059 +ATOM 175 CB ASP A 91 20.500 4.296 -8.808 0.068 +ATOM 176 CA ALA A 92 16.288 3.244 -8.030 0.023 +ATOM 177 CB ALA A 92 15.758 3.475 -8.556 0.027 +ATOM 178 CA ASP A 93 18.185 0.368 -9.691 0.070 +ATOM 179 CB ASP A 93 18.304 0.775 -11.491 0.058 +ATOM 180 CA GLY A 94 20.070 -0.101 -6.346 0.021 +ATOM 181 CA ILE A 95 23.455 1.000 -7.790 0.018 +ATOM 182 CB ILE A 95 23.664 0.949 -9.627 0.016 +ATOM 183 CA LEU A 96 25.688 2.907 -5.228 0.105 +ATOM 184 CB LEU A 96 26.582 3.005 -3.373 0.013 +ATOM 185 CA HIS A 97 27.488 5.880 -6.852 0.410 +ATOM 186 CB HIS A 97 26.021 5.758 -8.874 0.109 +ATOM 187 CA VAL A 98 30.306 7.116 -4.457 0.058 +ATOM 188 CB VAL A 98 30.914 6.718 -3.203 0.588 +ATOM 189 CA SER A 99 32.001 10.538 -5.233 0.027 +ATOM 190 CB SER A 99 31.231 11.381 -5.590 0.052 +ATOM 191 CA ALA A 100 34.748 12.640 -3.679 0.068 +ATOM 192 CB ALA A 100 35.618 12.874 -3.891 21.284 +ATOM 193 CA LYS A 101 35.076 16.279 -4.673 5.719 +ATOM 194 CB LYS A 101 33.103 17.860 -6.150 0.226 +ATOM 195 CA ASP A 102 37.679 19.470 -4.269 4.235 +ATOM 196 CB ASP A 102 39.194 20.671 -4.676 71.073 +ATOM 197 CA LYS A 103 35.811 22.021 -3.103 0.334 +ATOM 198 CB LYS A 103 33.477 21.961 -1.348 0.118 +ATOM 199 CA ASN A 104 39.121 24.260 -3.973 0.050 +ATOM 200 CB ASN A 104 40.952 24.665 -3.930 0.092 +ATOM 201 CA SER A 105 40.053 22.595 -7.220 0.013 +ATOM 202 CB SER A 105 40.675 21.596 -7.026 0.055 +ATOM 203 CA GLY A 106 36.700 21.171 -8.256 0.243 +ATOM 204 CA LYS A 107 38.592 17.834 -9.092 0.027 +ATOM 205 CB LYS A 107 41.458 17.867 -9.710 0.144 +ATOM 206 CA GLU A 108 36.073 14.729 -8.526 0.192 +ATOM 207 CB GLU A 108 33.554 14.350 -8.847 0.106 +ATOM 208 CA GLN A 109 36.775 10.959 -8.506 0.132 +ATOM 209 CB GLN A 109 38.673 10.445 -9.468 0.017 +ATOM 210 CA LYS A 110 33.932 8.368 -8.510 0.177 +ATOM 211 CB LYS A 110 31.648 9.356 -9.889 0.050 +ATOM 212 CA ILE A 111 33.468 4.562 -7.814 0.098 +ATOM 213 CB ILE A 111 34.141 3.522 -6.514 0.443 +ATOM 214 CA THR A 112 30.283 2.818 -8.820 0.047 +ATOM 215 CB THR A 112 29.611 3.191 -9.983 0.030 +ATOM 216 CA ILE A 113 29.164 -0.466 -6.988 0.164 +ATOM 217 CB ILE A 113 29.935 -0.054 -5.381 0.599 +ATOM 218 CA LYS A 114 26.687 -2.825 -8.566 0.104 +ATOM 219 CB LYS A 114 27.876 -4.884 -10.024 0.072 +ATOM 220 CA ALA A 115 23.529 -3.524 -6.433 0.025 +ATOM 221 CB ALA A 115 22.828 -3.482 -6.731 0.005 +ATOM 222 CA SER A 116 24.627 -7.172 -6.178 0.049 +ATOM 223 CB SER A 116 24.915 -7.654 -7.244 0.012 +ATOM 224 CA SER A 117 27.907 -6.224 -4.477 0.013 +ATOM 225 CB SER A 117 28.545 -5.542 -5.199 0.028 +ATOM 226 CA GLY A 118 28.392 -6.294 -0.718 0.025 +ATOM 227 CA LEU A 119 27.261 -8.930 1.771 0.136 +ATOM 228 CB LEU A 119 28.234 -8.686 3.534 0.019 +ATOM 229 CA ASN A 120 24.610 -11.716 0.949 1.588 +ATOM 230 CB ASN A 120 25.353 -13.383 1.210 0.047 +ATOM 231 CA GLU A 121 21.808 -12.008 3.221 1.188 +ATOM 232 CB GLU A 121 20.717 -12.654 2.757 0.797 +ATOM 233 CA ASP A 122 22.962 -14.722 5.535 0.272 +ATOM 234 CB ASP A 122 22.658 -16.485 5.115 0.044 +ATOM 235 CA GLU A 123 26.233 -12.477 5.757 0.215 +ATOM 236 CB GLU A 123 27.765 -12.797 3.714 0.139 +ATOM 237 CA ILE A 124 23.898 -9.478 6.635 1.692 +ATOM 238 CB ILE A 124 22.749 -8.804 5.337 0.347 +ATOM 239 CA GLN A 125 22.551 -11.162 9.518 1.859 +ATOM 240 CB GLN A 125 21.865 -12.301 9.339 1.003 +ATOM 241 CA LYS A 126 25.972 -12.577 10.747 0.230 +ATOM 242 CB LYS A 126 28.676 -13.338 10.565 0.074 +ATOM 243 CA MET A 127 26.379 -8.672 10.499 0.896 +ATOM 244 CB MET A 127 28.392 -7.588 9.889 5.261 +ATOM 245 CA VAL A 128 24.007 -7.665 12.814 0.215 +ATOM 246 CB VAL A 128 22.606 -7.408 12.440 0.042 +ATOM 247 CA ARG A 129 24.621 -10.739 15.006 0.591 +ATOM 248 CB ARG A 129 23.901 -13.755 13.255 0.104 +ATOM 249 CA ASP A 130 28.400 -9.796 15.507 0.120 +ATOM 250 CB ASP A 130 29.450 -10.960 14.482 0.062 +ATOM 251 CA ALA A 131 27.660 -6.082 15.875 1.200 +ATOM 252 CB ALA A 131 27.331 -5.598 15.402 0.020 +ATOM 253 CA GLU A 132 25.813 -6.541 18.860 1.382 +ATOM 254 CB GLU A 132 24.588 -7.145 18.714 0.920 +ATOM 255 CA ALA A 133 27.732 -9.361 20.217 0.095 +ATOM 256 CB ALA A 133 28.015 -9.956 19.878 0.011 +ATOM 257 CA ASN A 134 30.669 -6.811 20.076 0.154 +ATOM 258 CB ASN A 134 31.712 -7.924 19.044 0.046 +ATOM 259 CA ALA A 135 28.713 -3.666 21.192 1.173 +ATOM 260 CB ALA A 135 28.017 -3.599 21.387 0.041 +ATOM 261 CA GLU A 136 30.987 -2.739 23.808 1.302 +ATOM 262 CB GLU A 136 31.014 -3.536 24.899 0.882 +ATOM 263 CA ALA A 137 34.256 -3.797 22.434 0.037 +ATOM 264 CB ALA A 137 34.430 -4.425 22.044 0.004 +ATOM 265 CA ASP A 138 33.165 -1.387 19.572 0.243 +ATOM 266 CB ASP A 138 32.449 -2.200 18.080 0.084 +ATOM 267 CA ARG A 139 32.220 1.397 22.350 0.336 +ATOM 268 CB ARG A 139 29.913 2.798 24.735 0.159 +ATOM 269 CA LYS A 140 35.849 0.837 23.713 0.208 +ATOM 270 CB LYS A 140 36.035 -0.225 26.192 0.038 +ATOM 271 CA PHE A 141 37.354 1.078 20.027 1.675 +ATOM 272 CB PHE A 141 38.014 1.076 17.351 0.272 +ATOM 273 CA GLU A 142 35.826 4.248 19.453 1.473 +ATOM 274 CB GLU A 142 34.470 4.346 19.409 0.917 +ATOM 275 CA GLU A 143 36.422 5.967 22.762 0.237 +ATOM 276 CB GLU A 143 36.091 4.953 25.134 0.119 +ATOM 277 CA LEU A 144 40.116 4.925 21.950 0.019 +ATOM 278 CB LEU A 144 41.605 3.538 21.770 0.036 +ATOM 279 CA VAL A 145 40.015 6.582 18.552 0.061 +ATOM 280 CB VAL A 145 39.653 6.083 17.269 0.027 +ATOM 281 CA GLN A 146 38.346 9.721 20.052 0.070 +ATOM 282 CB GLN A 146 36.527 11.113 20.779 0.036 +ATOM 283 CA THR A 147 41.210 9.787 22.518 2.574 +ATOM 284 CB THR A 147 41.445 9.134 23.775 0.032 +ATOM 285 CA ARG A 148 43.945 9.731 20.289 2.310 +ATOM 286 CB ARG A 148 44.041 8.472 19.446 0.887 +ATOM 287 CA ASN A 149 42.495 11.718 17.447 0.353 +ATOM 288 CB ASN A 149 41.504 10.876 16.170 0.031 +ATOM 289 CA GLN A 150 42.112 14.371 20.488 0.123 +ATOM 290 CB GLN A 150 40.032 14.100 21.991 0.183 +ATOM 291 CA GLY A 151 45.863 13.738 21.316 0.123 +ATOM 292 CA ASP A 152 46.961 14.032 17.623 0.207 +ATOM 293 CB ASP A 152 46.921 13.736 15.778 0.048 +ATOM 294 CA HIS A 153 45.171 17.563 17.505 0.185 +ATOM 295 CB HIS A 153 43.616 19.471 17.943 0.120 +ATOM 296 CA LEU A 154 46.946 18.482 20.758 0.014 +ATOM 297 CB LEU A 154 46.558 18.400 22.765 0.025 +ATOM 298 CA LEU A 155 50.361 17.278 19.461 0.276 +ATOM 299 CB LEU A 155 51.602 15.838 18.823 0.064 +ATOM 300 CA HIS A 156 49.876 19.025 15.909 0.249 +ATOM 301 CB HIS A 156 49.230 19.314 13.500 0.171 +ATOM 302 CA SER A 157 48.442 22.221 17.482 0.069 +ATOM 303 CB SER A 157 47.251 22.308 17.678 0.009 +ATOM 304 CA THR A 158 50.970 22.509 20.157 0.921 +ATOM 305 CB THR A 158 51.208 22.224 21.523 1.488 +ATOM 306 CA ARG A 159 53.934 21.911 17.779 3.113 +ATOM 307 CB ARG A 159 55.083 18.374 17.295 0.248 +ATOM 308 CA LYS A 160 52.996 24.937 15.787 1.590 +ATOM 309 CB LYS A 160 51.655 24.916 15.160 1.051 +ATOM 310 CA GLN A 161 51.828 27.161 18.593 0.491 +ATOM 311 CB GLN A 161 49.600 26.590 19.675 0.080 +ATOM 312 CA VAL A 162 55.567 26.599 19.760 1.175 +ATOM 313 CB VAL A 162 56.290 25.481 20.331 0.044 +ATOM 314 CA GLU A 163 57.067 27.896 16.852 3.624 +ATOM 315 CB GLU A 163 56.780 27.341 15.663 0.920 +ATOM 316 CA GLU A 164 55.060 30.737 16.275 1.040 +ATOM 317 CB GLU A 164 53.737 30.711 16.187 0.975 +ATOM 318 CA ALA A 165 55.596 31.722 19.841 0.063 +ATOM 319 CB ALA A 165 55.531 31.318 20.454 0.008 +ATOM 320 CA GLY A 166 59.421 31.477 19.194 0.020 +ATOM 321 CA ASP A 167 61.450 33.573 21.659 0.253 +ATOM 322 CB ASP A 167 62.905 34.242 20.721 0.070 +ATOM 323 CA LYS A 168 58.019 34.662 23.284 0.163 +ATOM 324 CB LYS A 168 55.964 35.963 21.624 0.242 +ATOM 325 CA LEU A 169 58.202 31.098 25.065 0.021 +ATOM 326 CB LEU A 169 57.453 29.221 24.962 0.228 +ATOM 327 CA PRO A 170 60.458 30.932 28.119 0.005 +ATOM 328 CB PRO A 170 59.294 31.368 28.664 0.005 +ATOM 329 CA ALA A 171 63.200 28.222 28.005 0.034 +ATOM 330 CB ALA A 171 63.942 28.338 28.107 0.001 +ATOM 331 CA ASP A 172 61.982 26.368 31.116 0.107 +ATOM 332 CB ASP A 172 62.612 27.230 32.658 0.111 +ATOM 333 CA ASP A 173 58.440 26.211 29.564 0.081 +ATOM 334 CB ASP A 173 57.455 27.641 30.232 0.041 +ATOM 335 CA LYS A 174 59.711 25.055 25.977 0.083 +ATOM 336 CB LYS A 174 60.974 25.338 23.488 0.084 +ATOM 337 CA THR A 175 61.763 22.278 27.644 0.032 +ATOM 338 CB THR A 175 63.002 22.313 28.343 0.003 +ATOM 339 CA ALA A 176 58.839 20.919 29.595 0.462 +ATOM 340 CB ALA A 176 58.513 21.225 30.170 0.006 +ATOM 341 CA ILE A 177 56.230 20.970 26.511 0.298 +ATOM 342 CB ILE A 177 56.019 22.797 26.442 3.375 +ATOM 343 CA GLU A 178 58.813 19.684 24.078 0.186 +ATOM 344 CB GLU A 178 60.137 21.177 22.494 0.095 +ATOM 345 CA SER A 179 59.421 16.613 26.465 0.008 +ATOM 346 CB SER A 179 60.229 16.793 27.362 0.040 +ATOM 347 CA ALA A 180 55.683 16.196 26.903 0.026 +ATOM 348 CB ALA A 180 55.268 16.714 27.255 0.005 +ATOM 349 CA LEU A 181 55.140 16.458 23.138 0.023 +ATOM 350 CB LEU A 181 54.824 18.317 22.320 0.008 +ATOM 351 CA THR A 182 57.705 13.652 22.540 0.001 +ATOM 352 CB THR A 182 59.114 13.582 22.518 0.005 +ATOM 353 CA ALA A 183 56.065 11.525 25.188 0.015 +ATOM 354 CB ALA A 183 56.013 11.722 25.927 0.011 +ATOM 355 CA LEU A 184 52.588 12.208 23.723 0.147 +ATOM 356 CB LEU A 184 50.988 13.396 23.353 0.027 +ATOM 357 CA GLU A 185 53.799 11.301 20.119 0.106 +ATOM 358 CB GLU A 185 55.108 12.076 18.080 0.143 +ATOM 359 CA THR A 186 55.049 7.963 21.553 0.006 +ATOM 360 CB THR A 186 56.220 7.608 22.333 0.012 +ATOM 361 CA ALA A 187 51.780 7.257 23.352 0.012 +ATOM 362 CB ALA A 187 51.504 7.714 23.881 0.003 +ATOM 363 CA LEU A 188 49.752 7.976 20.191 0.133 +ATOM 364 CB LEU A 188 49.267 9.940 19.864 0.022 +ATOM 365 CA LYS A 189 51.767 5.109 18.526 0.095 +ATOM 366 CB LYS A 189 54.173 6.110 17.447 0.080 +ATOM 367 CA GLY A 190 50.192 2.582 21.056 0.006 +ATOM 368 CA GLU A 191 46.763 1.303 22.098 0.096 +ATOM 369 CB GLU A 191 46.338 0.250 20.122 0.003 +ATOM 370 CA ASP A 192 46.830 2.336 25.824 0.230 +ATOM 371 CB ASP A 192 47.529 2.235 27.537 0.041 +ATOM 372 CA LYS A 193 43.897 4.979 26.210 0.164 +ATOM 373 CB LYS A 193 41.080 5.676 26.610 0.162 +ATOM 374 CA ALA A 194 45.127 5.812 29.747 0.012 +ATOM 375 CB ALA A 194 45.098 5.343 30.321 0.013 +ATOM 376 CA ALA A 195 48.685 6.322 28.613 0.037 +ATOM 377 CB ALA A 195 49.124 5.813 28.298 0.009 +ATOM 378 CA ILE A 196 47.544 8.755 25.806 0.195 +ATOM 379 CB ILE A 196 46.811 8.073 24.221 0.197 +ATOM 380 CA GLU A 197 45.262 10.521 28.314 0.353 +ATOM 381 CB GLU A 197 42.930 9.465 28.772 0.158 +ATOM 382 CA ALA A 198 48.264 10.716 30.702 0.458 +ATOM 383 CB ALA A 198 48.678 10.147 30.993 0.012 +ATOM 384 CA LYS A 199 50.593 12.464 28.667 0.310 +ATOM 385 CB LYS A 199 52.455 10.562 28.439 0.159 +ATOM 386 CA MET A 200 47.700 15.019 26.893 0.056 +ATOM 387 CB MET A 200 45.799 14.237 25.527 0.039 +ATOM 388 CA GLN A 201 47.324 15.632 30.950 0.190 +ATOM 389 CB GLN A 201 46.658 14.650 33.232 0.135 +ATOM 390 CA GLU A 202 51.212 16.259 31.273 0.114 +ATOM 391 CB GLU A 202 53.611 15.321 31.061 0.120 +ATOM 392 CA LEU A 203 51.033 18.604 28.231 0.022 +ATOM 393 CB LEU A 203 50.987 18.606 26.241 0.724 +ATOM 394 CA ALA A 204 48.070 20.471 29.636 0.193 +ATOM 395 CB ALA A 204 47.379 20.191 29.776 0.036 +ATOM 396 CA GLN A 205 49.875 20.748 33.037 0.200 +ATOM 397 CB GLN A 205 49.506 18.685 34.535 0.105 +ATOM 398 CA VAL A 206 53.056 22.384 31.440 0.021 +ATOM 399 CB VAL A 206 54.000 21.305 31.234 0.024 +ATOM 400 CA SER A 207 51.696 24.367 28.464 0.142 +ATOM 401 CB SER A 207 51.455 23.606 27.601 0.074 +ATOM 402 CA GLN A 208 49.935 27.208 30.652 0.115 +ATOM 403 CB GLN A 208 49.007 27.623 33.026 0.130 +ATOM 404 CA LYS A 209 52.451 29.915 29.387 0.030 +ATOM 405 CB LYS A 209 53.907 32.043 29.422 0.006 +ATOM 406 CA LEU A 210 52.293 28.753 25.739 0.055 +ATOM 407 CB LEU A 210 52.449 27.615 24.116 1.620 +ATOM 408 CA MET A 211 48.556 28.860 25.839 0.213 +ATOM 409 CB MET A 211 48.018 26.923 25.615 0.011 +ATOM 410 CA GLU A 212 48.672 32.429 27.237 0.131 +ATOM 411 CB GLU A 212 50.136 33.972 28.532 0.054 +ATOM 412 CA ILE A 213 50.948 33.449 24.407 0.011 +ATOM 413 CB ILE A 213 52.783 33.231 24.468 0.025 +ATOM 414 CA ALA A 214 49.151 31.566 21.653 0.041 +ATOM 415 CB ALA A 214 49.093 30.815 21.609 0.010 +ATOM 416 CA GLN A 215 45.795 32.985 22.866 0.008 +ATOM 417 CB GLN A 215 44.421 34.103 24.366 0.005 +TER +ATOM 418 CA ASN B 1 35.534 17.920 11.241 0.104 +ATOM 419 CB ASN B 1 35.752 19.719 11.749 0.101 +ATOM 420 CA ARG B 2 36.499 14.201 10.215 0.033 +ATOM 421 CB ARG B 2 35.596 11.793 12.375 0.036 +ATOM 422 CA LEU B 3 39.965 13.666 8.441 2.996 +ATOM 423 CB LEU B 3 41.015 14.782 9.693 0.033 +ATOM 424 CA LEU B 4 40.806 10.626 6.440 3.479 +ATOM 425 CB LEU B 4 38.656 10.262 6.133 44.528 +ATOM 426 CA LEU B 5 44.408 9.416 5.218 0.020 +ATOM 427 CB LEU B 5 44.761 8.175 6.902 0.109 +ATOM 428 CA THR B 6 46.305 8.884 1.984 0.009 +ATOM 429 CB THR B 6 47.278 9.957 1.744 0.037 +ATOM 430 CA GLY B 7 46.953 5.278 0.976 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.40 ENERGY 1.00274E+04 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 PHE 38 0 +SHEET 2 B3 2 ILE 84 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 SER 46 HIS 51 0 +SHEET 2 B4 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B5 2 VAL 52 GLN 54 0 +SHEET 2 B5 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B6 2 GLU 85 ASP 89 0 +SHEET 2 B6 2 HIS 97 LYS 101 -1 N LYS 101 O GLU 85 +SHEET 1 B7 2 ILE 95 LYS 101 0 +SHEET 2 B7 2 GLU 108 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.678 +ATOM 2 CB VAL A 1 2.497 0.337 -0.461 0.221 +ATOM 3 CA LEU A 2 3.182 -3.802 0.000 1.011 +ATOM 4 CB LEU A 2 2.526 -5.547 -0.596 0.021 +ATOM 5 CA LEU A 3 6.864 -3.305 0.582 1.665 +ATOM 6 CB LEU A 3 7.455 -4.361 -0.508 1.108 +ATOM 7 CA LEU A 4 10.013 -1.237 0.415 0.052 +ATOM 8 CB LEU A 4 9.480 0.176 1.810 0.086 +ATOM 9 CA ASP A 5 13.430 -1.359 -1.305 0.064 +ATOM 10 CB ASP A 5 13.096 -1.299 -3.077 0.059 +ATOM 11 CA VAL A 6 15.777 -0.745 1.763 0.008 +ATOM 12 CB VAL A 6 14.939 -1.117 2.871 0.013 +ATOM 13 CA THR A 7 19.520 -0.754 2.604 0.002 +ATOM 14 CB THR A 7 20.056 0.530 2.618 0.014 +ATOM 15 CA PRO A 8 20.093 -3.722 4.968 0.029 +ATOM 16 CB PRO A 8 20.529 -4.172 3.741 0.130 +ATOM 17 CA LEU A 9 23.331 -2.359 6.429 0.045 +ATOM 18 CB LEU A 9 24.340 -4.050 6.753 0.046 +ATOM 19 CA SER A 10 24.955 1.149 6.865 0.017 +ATOM 20 CB SER A 10 24.927 1.516 7.971 0.086 +ATOM 21 CA LEU A 11 27.112 2.455 3.892 0.391 +ATOM 22 CB LEU A 11 26.134 1.767 2.296 0.043 +ATOM 23 CA GLY A 12 29.708 5.004 4.945 4.938 +ATOM 24 CA ILE A 13 33.555 4.261 3.026 7.063 +ATOM 25 CB ILE A 13 34.017 6.747 5.401 19.145 +ATOM 26 CA GLU A 14 36.645 5.049 6.242 0.287 +ATOM 27 CB GLU A 14 38.925 3.637 6.665 1.533 +ATOM 28 CA THR A 15 38.231 8.033 8.476 2.746 +ATOM 29 CB THR A 15 37.656 8.871 9.505 55.892 +ATOM 30 CA MET A 16 41.164 9.104 10.182 0.084 +ATOM 31 CB MET A 16 42.414 10.842 11.119 0.167 +ATOM 32 CA GLY A 17 41.622 6.498 13.051 0.006 +ATOM 33 CA GLY A 18 40.381 3.549 11.045 0.014 +ATOM 34 CA VAL A 19 36.712 4.291 11.969 0.236 +ATOM 35 CB VAL A 19 36.193 5.354 12.698 0.020 +ATOM 36 CA MET A 20 33.572 3.613 9.608 0.162 +ATOM 37 CB MET A 20 31.738 2.468 8.680 0.172 +ATOM 38 CA THR A 21 31.971 6.995 9.097 0.032 +ATOM 39 CB THR A 21 32.044 8.413 9.024 1.086 +ATOM 40 CA THR A 22 28.300 6.408 7.898 0.030 +ATOM 41 CB THR A 22 27.267 5.700 8.543 0.026 +ATOM 42 CA LEU A 23 26.905 8.302 4.880 0.012 +ATOM 43 CB LEU A 23 28.382 9.087 3.886 0.006 +ATOM 44 CA ILE A 24 23.730 6.246 4.385 0.025 +ATOM 45 CB ILE A 24 23.173 6.174 2.626 0.051 +ATOM 46 CA ALA A 25 22.138 4.687 7.521 0.230 +ATOM 47 CB ALA A 25 21.729 5.074 8.008 0.006 +ATOM 48 CA LYS A 26 20.756 1.014 8.071 0.432 +ATOM 49 CB LYS A 26 20.281 -0.968 9.893 0.171 +ATOM 50 CA ASN A 27 17.223 0.467 6.844 0.038 +ATOM 51 CB ASN A 27 16.829 -0.704 8.093 0.072 +ATOM 52 CA THR A 28 17.172 3.627 4.511 0.114 +ATOM 53 CB THR A 28 18.050 4.698 4.471 0.047 +ATOM 54 CA THR A 29 14.661 3.399 1.671 0.550 +ATOM 55 CB THR A 29 13.393 3.801 2.001 0.041 +ATOM 56 CA ILE A 30 16.179 3.382 -1.543 0.138 +ATOM 57 CB ILE A 30 17.326 2.263 -2.159 0.138 +ATOM 58 CA PRO A 31 16.689 6.254 -4.474 0.657 +ATOM 59 CB PRO A 31 15.579 6.170 -5.068 0.166 +ATOM 60 CA THR A 32 18.576 8.010 -1.593 0.338 +ATOM 61 CB THR A 32 18.916 7.512 -0.398 0.009 +ATOM 62 CA LYS A 33 21.495 10.821 -2.246 0.073 +ATOM 63 CB LYS A 33 22.267 12.634 -4.193 0.269 +ATOM 64 CA HIS A 34 23.302 11.677 1.179 0.277 +ATOM 65 CB HIS A 34 21.757 10.647 2.609 0.203 +ATOM 66 CA SER A 35 26.675 13.930 1.071 0.074 +ATOM 67 CB SER A 35 26.498 14.442 0.086 0.029 +ATOM 68 CA GLN A 36 29.316 14.927 3.892 2.242 +ATOM 69 CB GLN A 36 29.724 14.016 6.111 0.243 +ATOM 70 CA VAL A 37 32.358 17.230 3.533 5.166 +ATOM 71 CB VAL A 37 32.524 18.576 3.027 0.477 +ATOM 72 CA PHE A 38 35.619 15.472 4.751 0.977 +ATOM 73 CB PHE A 38 34.296 13.297 4.910 0.417 +ATOM 74 CA SER A 39 39.289 17.127 4.622 0.042 +ATOM 75 CB SER A 39 39.697 18.112 5.014 0.103 +ATOM 76 CA THR A 40 42.906 16.041 4.636 0.036 +ATOM 77 CB THR A 40 43.727 16.703 3.745 0.333 +ATOM 78 CA ALA A 41 44.697 14.338 7.592 1.667 +ATOM 79 CB ALA A 41 44.704 13.678 7.762 0.046 +ATOM 80 CA GLU A 42 47.634 16.379 7.020 1.829 +ATOM 81 CB GLU A 42 48.758 15.138 6.487 1.102 +ATOM 82 CA ASP A 43 49.751 19.154 5.744 0.257 +ATOM 83 CB ASP A 43 50.137 20.203 7.207 0.153 +ATOM 84 CA ASN A 44 50.348 19.391 1.838 0.168 +ATOM 85 CB ASN A 44 51.846 19.639 0.866 0.149 +ATOM 86 CA GLN A 45 48.150 16.011 1.455 0.125 +ATOM 87 CB GLN A 45 46.632 14.372 2.538 0.274 +ATOM 88 CA SER A 46 47.972 15.575 -2.383 1.190 +ATOM 89 CB SER A 46 48.806 15.126 -2.992 0.022 +ATOM 90 CA ALA A 47 45.202 13.660 -2.436 8.776 +ATOM 91 CB ALA A 47 45.516 12.735 -2.832 2.220 +ATOM 92 CA VAL A 48 44.851 9.392 -1.857 9.385 +ATOM 93 CB VAL A 48 42.530 11.400 -0.698 32.143 +ATOM 94 CA SER A 49 41.445 8.042 -0.255 1.046 +ATOM 95 CB SER A 49 42.554 7.102 -0.188 0.716 +ATOM 96 CA ILE A 50 38.110 6.661 0.054 1.436 +ATOM 97 CB ILE A 50 37.301 7.579 -1.241 3.157 +ATOM 98 CA HIS A 51 37.437 3.088 1.185 0.955 +ATOM 99 CB HIS A 51 38.088 1.121 2.356 0.147 +ATOM 100 CA VAL A 52 33.702 2.437 0.750 0.221 +ATOM 101 CB VAL A 52 32.940 2.692 -0.352 1.343 +ATOM 102 CA LEU A 53 32.335 0.355 3.682 0.278 +ATOM 103 CB LEU A 53 33.826 0.756 4.922 0.135 +ATOM 104 CA GLN A 54 29.096 -1.903 4.070 1.966 +ATOM 105 CB GLN A 54 27.475 -3.350 2.971 0.257 +ATOM 106 CA GLY A 55 27.630 -1.602 7.562 1.775 +ATOM 107 CA GLU A 56 27.534 -1.897 11.403 0.078 +ATOM 108 CB GLU A 56 25.310 -1.566 11.139 0.010 +ATOM 109 CA ARG A 57 30.842 -1.896 13.094 0.050 +ATOM 110 CB ARG A 57 31.776 -4.467 14.361 0.002 +ATOM 111 CA LYS A 58 32.754 1.139 14.254 0.279 +ATOM 112 CB LYS A 58 30.758 1.787 15.592 0.040 +ATOM 113 CA ARG A 59 36.226 -0.358 13.280 0.310 +ATOM 114 CB ARG A 59 38.562 -1.777 15.190 0.112 +ATOM 115 CA ALA A 60 36.290 0.156 9.386 0.003 +ATOM 116 CB ALA A 60 36.784 0.667 9.122 0.218 +ATOM 117 CA ALA A 61 38.212 -3.091 9.189 0.035 +ATOM 118 CB ALA A 61 38.842 -3.252 9.563 0.021 +ATOM 119 CA ASP A 62 35.376 -5.037 10.824 0.143 +ATOM 120 CB ASP A 62 35.850 -5.096 12.560 0.069 +ATOM 121 CA ASN A 63 32.953 -3.827 7.977 0.031 +ATOM 122 CB ASN A 63 32.293 -2.388 8.796 0.074 +ATOM 123 CA LYS A 64 32.503 -5.239 4.297 0.017 +ATOM 124 CB LYS A 64 32.018 -6.732 2.243 0.006 +ATOM 125 CA SER A 65 34.861 -3.357 1.975 0.009 +ATOM 126 CB SER A 65 35.937 -3.269 1.598 0.038 +ATOM 127 CA LEU A 66 32.840 -2.533 -1.123 0.082 +ATOM 128 CB LEU A 66 30.957 -2.336 -0.620 0.379 +ATOM 129 CA GLY A 67 36.025 -1.174 -2.875 0.629 +ATOM 130 CA GLN A 68 38.514 1.970 -2.791 0.114 +ATOM 131 CB GLN A 68 40.583 1.602 -1.582 0.162 +ATOM 132 CA PHE A 69 39.262 4.987 -5.202 0.176 +ATOM 133 CB PHE A 69 37.168 6.435 -5.307 0.122 +ATOM 134 CA ASN A 70 41.884 7.814 -4.881 0.101 +ATOM 135 CB ASN A 70 43.393 7.041 -4.517 0.048 +ATOM 136 CA LEU A 71 41.010 11.640 -5.587 0.066 +ATOM 137 CB LEU A 71 39.811 13.205 -5.473 0.075 +ATOM 138 CA ASP A 72 44.408 13.308 -6.472 0.109 +ATOM 139 CB ASP A 72 45.239 12.751 -7.978 0.098 +ATOM 140 CA GLY A 73 45.399 16.843 -7.398 0.020 +ATOM 141 CA ILE A 74 44.563 18.447 -4.023 0.049 +ATOM 142 CB ILE A 74 44.350 17.508 -2.435 24.683 +ATOM 143 CA ASN A 75 46.596 21.759 -3.983 0.078 +ATOM 144 CB ASN A 75 46.003 22.720 -5.388 0.114 +ATOM 145 CA PRO A 76 49.066 22.459 -1.065 0.023 +ATOM 146 CB PRO A 76 49.739 22.960 -2.124 0.003 +ATOM 147 CA ALA A 77 47.128 23.491 2.056 0.020 +ATOM 148 CB ALA A 77 46.408 23.461 1.883 0.003 +ATOM 149 CA PRO A 78 47.215 23.084 5.834 0.338 +ATOM 150 CB PRO A 78 47.006 24.462 5.797 0.017 +ATOM 151 CA ARG A 79 45.640 19.778 7.347 0.348 +ATOM 152 CB ARG A 79 45.454 18.321 10.349 0.140 +ATOM 153 CA GLY A 80 41.920 20.166 7.536 0.008 +ATOM 154 CA MET A 81 41.423 22.961 5.069 0.007 +ATOM 155 CB MET A 81 42.178 24.847 5.703 0.005 +ATOM 156 CA PRO A 82 40.670 21.139 1.825 1.145 +ATOM 157 CB PRO A 82 41.899 20.736 2.011 0.195 +ATOM 158 CA GLN A 83 36.940 20.347 0.903 1.215 +ATOM 159 CB GLN A 83 35.846 22.744 1.291 1.119 +ATOM 160 CA ILE A 84 34.408 16.586 1.526 5.550 +ATOM 161 CB ILE A 84 38.915 16.813 -1.240 3.081 +ATOM 162 CA GLU A 85 32.728 16.580 -1.353 2.977 +ATOM 163 CB GLU A 85 30.592 17.534 -1.962 0.079 +ATOM 164 CA VAL A 86 31.273 13.836 -0.128 1.055 +ATOM 165 CB VAL A 86 31.228 12.017 -1.599 19.514 +ATOM 166 CA THR A 87 28.468 11.642 -2.150 0.336 +ATOM 167 CB THR A 87 27.753 12.585 -2.965 0.012 +ATOM 168 CA PHE A 88 26.777 8.221 -1.514 0.158 +ATOM 169 CB PHE A 88 28.362 6.799 -0.005 0.352 +ATOM 170 CA ASP A 89 23.843 8.087 -4.401 0.008 +ATOM 171 CB ASP A 89 23.147 8.762 -5.922 0.114 +ATOM 172 CA ILE A 90 21.707 4.851 -4.498 0.038 +ATOM 173 CB ILE A 90 21.797 3.687 -3.112 0.030 +ATOM 174 CA ASP A 91 19.438 4.808 -7.655 0.079 +ATOM 175 CB ASP A 91 20.306 4.062 -8.991 0.083 +ATOM 176 CA ALA A 92 16.114 3.019 -8.191 0.027 +ATOM 177 CB ALA A 92 15.585 3.230 -8.719 0.038 +ATOM 178 CA ASP A 93 18.005 0.116 -9.805 0.090 +ATOM 179 CB ASP A 93 18.120 0.442 -11.554 0.084 +ATOM 180 CA GLY A 94 19.889 -0.273 -6.427 0.031 +ATOM 181 CA ILE A 95 23.281 0.805 -7.901 0.023 +ATOM 182 CB ILE A 95 23.482 0.677 -9.708 0.027 +ATOM 183 CA LEU A 96 25.524 2.770 -5.357 0.136 +ATOM 184 CB LEU A 96 26.399 2.936 -3.551 0.028 +ATOM 185 CA HIS A 97 27.246 5.696 -7.190 0.464 +ATOM 186 CB HIS A 97 25.865 5.511 -9.096 0.170 +ATOM 187 CA VAL A 98 30.131 6.972 -4.784 0.085 +ATOM 188 CB VAL A 98 30.743 6.728 -3.486 0.556 +ATOM 189 CA SER A 99 31.787 10.408 -5.632 0.012 +ATOM 190 CB SER A 99 31.053 11.216 -6.013 0.064 +ATOM 191 CA ALA A 100 34.578 12.550 -4.165 0.330 +ATOM 192 CB ALA A 100 35.521 13.120 -4.628 14.983 +ATOM 193 CA LYS A 101 34.857 16.234 -5.260 3.738 +ATOM 194 CB LYS A 101 32.957 17.678 -6.763 0.235 +ATOM 195 CA ASP A 102 37.464 19.587 -5.288 10.699 +ATOM 196 CB ASP A 102 38.781 21.092 -5.893 41.470 +ATOM 197 CA LYS A 103 35.500 22.128 -3.793 4.374 +ATOM 198 CB LYS A 103 33.311 21.966 -2.124 0.202 +ATOM 199 CA ASN A 104 38.978 24.129 -4.820 0.239 +ATOM 200 CB ASN A 104 40.739 24.551 -4.792 0.213 +ATOM 201 CA SER A 105 39.885 22.388 -8.025 0.056 +ATOM 202 CB SER A 105 40.497 21.419 -7.828 0.757 +ATOM 203 CA GLY A 106 36.511 20.918 -9.012 0.272 +ATOM 204 CA LYS A 107 38.517 17.556 -9.742 0.032 +ATOM 205 CB LYS A 107 41.235 17.584 -10.343 0.262 +ATOM 206 CA GLU A 108 35.798 14.507 -9.090 0.207 +ATOM 207 CB GLU A 108 33.410 14.113 -9.376 0.189 +ATOM 208 CA GLN A 109 36.603 10.719 -8.906 0.181 +ATOM 209 CB GLN A 109 38.505 10.174 -9.864 0.015 +ATOM 210 CA LYS A 110 33.686 8.152 -8.913 0.234 +ATOM 211 CB LYS A 110 31.490 9.064 -10.247 0.077 +ATOM 212 CA ILE A 111 33.305 4.332 -8.035 0.086 +ATOM 213 CB ILE A 111 33.962 3.421 -6.693 0.506 +ATOM 214 CA THR A 112 30.073 2.530 -8.954 0.088 +ATOM 215 CB THR A 112 29.430 2.896 -10.136 0.037 +ATOM 216 CA ILE A 113 29.001 -0.567 -7.098 0.202 +ATOM 217 CB ILE A 113 29.734 -0.215 -5.521 0.737 +ATOM 218 CA LYS A 114 26.508 -3.135 -8.567 0.163 +ATOM 219 CB LYS A 114 27.678 -5.148 -9.913 0.103 +ATOM 220 CA ALA A 115 23.367 -3.675 -6.387 0.042 +ATOM 221 CB ALA A 115 22.657 -3.658 -6.683 0.013 +ATOM 222 CA SER A 116 24.455 -7.331 -6.036 0.048 +ATOM 223 CB SER A 116 24.730 -7.838 -7.052 0.018 +ATOM 224 CA SER A 117 27.735 -6.304 -4.359 0.014 +ATOM 225 CB SER A 117 28.356 -5.675 -5.077 0.028 +ATOM 226 CA GLY A 118 28.211 -6.274 -0.584 0.033 +ATOM 227 CA LEU A 119 27.078 -8.829 2.022 0.185 +ATOM 228 CB LEU A 119 28.046 -8.526 3.730 0.032 +ATOM 229 CA ASN A 120 24.469 -11.704 1.238 2.177 +ATOM 230 CB ASN A 120 25.166 -13.275 1.561 0.065 +ATOM 231 CA GLU A 121 21.829 -11.697 3.657 1.699 +ATOM 232 CB GLU A 121 20.450 -12.554 3.067 1.151 +ATOM 233 CA ASP A 122 22.772 -14.545 5.919 0.304 +ATOM 234 CB ASP A 122 22.478 -16.246 5.575 0.059 +ATOM 235 CA GLU A 123 26.074 -12.250 6.016 0.363 +ATOM 236 CB GLU A 123 27.554 -12.625 4.085 0.237 +ATOM 237 CA ILE A 124 23.729 -9.201 6.837 2.108 +ATOM 238 CB ILE A 124 22.577 -8.644 5.546 0.377 +ATOM 239 CA GLN A 125 22.506 -10.589 9.870 2.390 +ATOM 240 CB GLN A 125 21.630 -12.045 9.650 1.366 +ATOM 241 CA LYS A 126 25.859 -12.197 11.082 0.248 +ATOM 242 CB LYS A 126 28.466 -12.939 10.920 0.133 +ATOM 243 CA MET A 127 26.091 -8.264 10.616 0.716 +ATOM 244 CB MET A 127 28.360 -7.392 10.095 5.051 +ATOM 245 CA VAL A 128 23.766 -7.169 13.082 0.297 +ATOM 246 CB VAL A 128 22.423 -6.960 12.628 0.083 +ATOM 247 CA ARG A 129 24.441 -10.320 15.195 0.785 +ATOM 248 CB ARG A 129 23.738 -13.248 13.636 0.165 +ATOM 249 CA ASP A 130 28.228 -9.270 15.730 0.258 +ATOM 250 CB ASP A 130 29.250 -10.432 14.775 0.107 +ATOM 251 CA ALA A 131 27.465 -5.548 15.938 1.608 +ATOM 252 CB ALA A 131 27.152 -5.066 15.490 0.053 +ATOM 253 CA GLU A 132 25.854 -5.742 19.053 1.848 +ATOM 254 CB GLU A 132 24.309 -6.530 18.860 1.301 +ATOM 255 CA ALA A 133 27.547 -8.678 20.429 0.123 +ATOM 256 CB ALA A 133 27.829 -9.272 20.123 0.006 +ATOM 257 CA ASN A 134 30.518 -6.151 20.190 0.291 +ATOM 258 CB ASN A 134 31.518 -7.253 19.238 0.076 +ATOM 259 CA ALA A 135 28.512 -2.991 21.228 1.549 +ATOM 260 CB ALA A 135 27.836 -2.887 21.425 0.071 +ATOM 261 CA GLU A 136 30.815 -1.735 23.626 1.830 +ATOM 262 CB GLU A 136 30.842 -2.741 25.019 1.249 +ATOM 263 CA ALA A 137 34.075 -3.053 22.476 0.022 +ATOM 264 CB ALA A 137 34.247 -3.671 22.108 0.002 +ATOM 265 CA ASP A 138 32.977 -0.718 19.524 0.360 +ATOM 266 CB ASP A 138 32.280 -1.559 18.101 0.155 +ATOM 267 CA ARG A 139 31.969 2.184 22.308 0.275 +ATOM 268 CB ARG A 139 29.765 3.620 24.532 0.294 +ATOM 269 CA LYS A 140 35.671 1.629 23.607 0.306 +ATOM 270 CB LYS A 140 35.855 0.670 26.093 0.084 +ATOM 271 CA PHE A 141 37.166 1.718 19.831 2.038 +ATOM 272 CB PHE A 141 37.823 1.705 17.287 0.387 +ATOM 273 CA GLU A 142 35.914 4.937 19.232 1.871 +ATOM 274 CB GLU A 142 34.186 5.030 19.181 1.299 +ATOM 275 CA GLU A 143 36.215 6.682 22.584 0.345 +ATOM 276 CB GLU A 143 35.907 5.816 24.857 0.153 +ATOM 277 CA LEU A 144 39.938 5.665 21.694 0.033 +ATOM 278 CB LEU A 144 41.407 4.292 21.571 0.058 +ATOM 279 CA VAL A 145 39.808 7.234 18.259 0.076 +ATOM 280 CB VAL A 145 39.485 6.677 17.005 0.029 +ATOM 281 CA GLN A 146 38.153 10.424 19.661 0.173 +ATOM 282 CB GLN A 146 36.364 11.809 20.332 0.062 +ATOM 283 CA THR A 147 40.990 10.497 22.133 3.577 +ATOM 284 CB THR A 147 41.248 9.929 23.393 0.054 +ATOM 285 CA ARG A 148 43.781 10.760 20.092 3.523 +ATOM 286 CB ARG A 148 43.875 9.068 19.015 1.305 +ATOM 287 CA ASN A 149 42.281 12.288 16.939 0.423 +ATOM 288 CB ASN A 149 41.334 11.449 15.753 0.059 +ATOM 289 CA GLN A 150 41.868 15.019 19.988 0.150 +ATOM 290 CB GLN A 150 39.892 14.839 21.427 0.298 +ATOM 291 CA GLY A 151 45.684 14.478 20.765 0.197 +ATOM 292 CA ASP A 152 46.771 14.649 17.046 0.281 +ATOM 293 CB ASP A 152 46.742 14.284 15.281 0.075 +ATOM 294 CA HIS A 153 44.941 18.225 16.883 0.175 +ATOM 295 CB HIS A 153 43.462 20.053 17.229 0.203 +ATOM 296 CA LEU A 154 46.773 19.176 20.107 0.015 +ATOM 297 CB LEU A 154 46.388 19.165 22.074 0.037 +ATOM 298 CA LEU A 155 50.193 17.938 18.788 0.353 +ATOM 299 CB LEU A 155 51.406 16.503 18.227 0.102 +ATOM 300 CA HIS A 156 49.669 19.591 15.142 0.302 +ATOM 301 CB HIS A 156 49.062 19.775 12.845 0.281 +ATOM 302 CA SER A 157 48.223 22.808 16.679 0.065 +ATOM 303 CB SER A 157 47.079 22.908 16.872 0.013 +ATOM 304 CA THR A 158 50.800 23.171 19.326 1.164 +ATOM 305 CB THR A 158 51.063 23.064 20.711 1.412 +ATOM 306 CA ARG A 159 53.764 22.338 16.969 3.939 +ATOM 307 CB ARG A 159 54.878 19.012 16.633 0.341 +ATOM 308 CA LYS A 160 53.137 25.503 15.034 2.237 +ATOM 309 CB LYS A 160 51.377 25.441 14.224 1.426 +ATOM 310 CA GLN A 161 51.551 27.766 17.671 0.819 +ATOM 311 CB GLN A 161 49.447 27.259 18.718 0.133 +ATOM 312 CA VAL A 162 55.335 27.242 18.819 1.584 +ATOM 313 CB VAL A 162 56.087 26.169 19.421 0.091 +ATOM 314 CA GLU A 163 56.974 28.559 16.099 4.753 +ATOM 315 CB GLU A 163 56.583 27.828 14.608 1.325 +ATOM 316 CA GLU A 164 55.131 31.315 15.184 1.377 +ATOM 317 CB GLU A 164 53.449 31.270 15.097 1.451 +ATOM 318 CA ALA A 165 55.385 32.386 18.755 0.061 +ATOM 319 CB ALA A 165 55.344 32.000 19.365 0.009 +ATOM 320 CA GLY A 166 59.231 32.117 18.107 0.007 +ATOM 321 CA ASP A 167 61.297 34.312 20.476 0.264 +ATOM 322 CB ASP A 167 62.702 34.924 19.548 0.105 +ATOM 323 CA LYS A 168 57.778 35.463 22.011 0.194 +ATOM 324 CB LYS A 168 55.826 36.661 20.411 0.388 +ATOM 325 CA LEU A 169 58.024 31.943 24.001 0.016 +ATOM 326 CB LEU A 169 57.307 30.092 23.913 0.366 +ATOM 327 CA PRO A 170 60.273 31.856 27.040 0.008 +ATOM 328 CB PRO A 170 59.121 32.316 27.563 0.008 +ATOM 329 CA ALA A 171 63.016 29.155 27.012 0.044 +ATOM 330 CB ALA A 171 63.758 29.275 27.107 0.003 +ATOM 331 CA ASP A 172 61.813 27.428 30.204 0.097 +ATOM 332 CB ASP A 172 62.419 28.296 31.663 0.143 +ATOM 333 CA ASP A 173 58.247 27.226 28.634 0.099 +ATOM 334 CB ASP A 173 57.289 28.633 29.238 0.085 +ATOM 335 CA LYS A 174 59.564 25.930 25.040 0.077 +ATOM 336 CB LYS A 174 60.785 26.120 22.620 0.152 +ATOM 337 CA THR A 175 61.596 23.202 26.850 0.123 +ATOM 338 CB THR A 175 62.819 23.263 27.534 0.005 +ATOM 339 CA ALA A 176 58.606 21.916 28.794 0.455 +ATOM 340 CB ALA A 176 58.336 22.233 29.393 0.009 +ATOM 341 CA ILE A 177 56.035 21.767 25.706 0.327 +ATOM 342 CB ILE A 177 55.946 23.616 25.760 3.480 +ATOM 343 CA GLU A 178 58.695 20.540 23.314 0.235 +ATOM 344 CB GLU A 178 59.945 21.909 21.750 0.162 +ATOM 345 CA SER A 179 59.235 17.523 25.860 0.016 +ATOM 346 CB SER A 179 60.035 17.716 26.718 0.070 +ATOM 347 CA ALA A 180 55.500 17.091 26.289 0.021 +ATOM 348 CB ALA A 180 55.086 17.619 26.628 0.026 +ATOM 349 CA LEU A 181 54.961 17.269 22.512 0.034 +ATOM 350 CB LEU A 181 54.648 19.060 21.646 0.017 +ATOM 351 CA THR A 182 57.531 14.418 22.026 0.004 +ATOM 352 CB THR A 182 58.928 14.349 22.000 0.008 +ATOM 353 CA ALA A 183 55.877 12.374 24.732 0.027 +ATOM 354 CB ALA A 183 55.835 12.595 25.454 0.013 +ATOM 355 CA LEU A 184 52.396 13.015 23.229 0.186 +ATOM 356 CB LEU A 184 50.821 14.172 22.837 0.041 +ATOM 357 CA GLU A 185 53.668 12.010 19.623 0.110 +ATOM 358 CB GLU A 185 54.916 12.679 17.647 0.218 +ATOM 359 CA THR A 186 54.864 8.700 21.222 0.010 +ATOM 360 CB THR A 186 56.029 8.372 22.002 0.019 +ATOM 361 CA ALA A 187 51.592 8.056 23.032 0.015 +ATOM 362 CB ALA A 187 51.329 8.522 23.548 0.002 +ATOM 363 CA LEU A 188 49.575 8.679 19.846 0.151 +ATOM 364 CB LEU A 188 49.088 10.602 19.466 0.036 +ATOM 365 CA LYS A 189 51.644 5.780 18.273 0.132 +ATOM 366 CB LYS A 189 53.965 6.703 17.185 0.134 +ATOM 367 CA GLY A 190 50.007 3.309 20.880 0.006 +ATOM 368 CA GLU A 191 46.578 2.063 21.986 0.112 +ATOM 369 CB GLU A 191 46.157 0.943 20.040 0.006 +ATOM 370 CA ASP A 192 46.664 3.225 25.715 0.281 +ATOM 371 CB ASP A 192 47.342 3.175 27.360 0.073 +ATOM 372 CA LYS A 193 43.622 5.868 25.976 0.185 +ATOM 373 CB LYS A 193 40.945 6.561 26.340 0.275 +ATOM 374 CA ALA A 194 44.959 6.811 29.473 0.028 +ATOM 375 CB ALA A 194 44.916 6.370 30.056 0.013 +ATOM 376 CA ALA A 195 48.507 7.299 28.308 0.048 +ATOM 377 CB ALA A 195 48.942 6.776 28.023 0.014 +ATOM 378 CA ILE A 196 47.347 9.643 25.436 0.234 +ATOM 379 CB ILE A 196 46.654 8.868 23.910 0.239 +ATOM 380 CA GLU A 197 45.010 11.433 27.902 0.622 +ATOM 381 CB GLU A 197 42.789 10.449 28.372 0.232 +ATOM 382 CA ALA A 198 48.047 11.705 30.293 0.334 +ATOM 383 CB ALA A 198 48.484 11.181 30.582 0.040 +ATOM 384 CA LYS A 199 50.428 13.497 28.275 0.312 +ATOM 385 CB LYS A 199 52.302 11.507 27.990 0.134 +ATOM 386 CA MET A 200 47.495 15.935 26.301 0.072 +ATOM 387 CB MET A 200 45.611 15.098 24.984 0.013 +ATOM 388 CA GLN A 201 47.135 16.636 30.402 0.205 +ATOM 389 CB GLN A 201 46.491 15.775 32.632 0.281 +ATOM 390 CA GLU A 202 51.099 17.266 30.632 0.122 +ATOM 391 CB GLU A 202 53.393 16.370 30.478 0.205 +ATOM 392 CA LEU A 203 50.843 19.562 27.541 0.021 +ATOM 393 CB LEU A 203 50.787 19.411 25.589 0.680 +ATOM 394 CA ALA A 204 47.904 21.475 28.899 0.223 +ATOM 395 CB ALA A 204 47.216 21.195 29.044 0.044 +ATOM 396 CA GLN A 205 49.690 21.760 32.328 0.260 +ATOM 397 CB GLN A 205 49.333 19.860 33.820 0.173 +ATOM 398 CA VAL A 206 52.863 23.430 30.623 0.049 +ATOM 399 CB VAL A 206 53.804 22.349 30.457 0.039 +ATOM 400 CA SER A 207 51.500 25.326 27.588 0.190 +ATOM 401 CB SER A 207 51.283 24.551 26.770 0.099 +ATOM 402 CA GLN A 208 49.747 28.228 29.769 0.109 +ATOM 403 CB GLN A 208 48.846 28.710 32.010 0.231 +ATOM 404 CA LYS A 209 52.269 30.883 28.320 0.027 +ATOM 405 CB LYS A 209 53.726 33.012 28.297 0.009 +ATOM 406 CA LEU A 210 52.104 29.614 24.711 0.067 +ATOM 407 CB LEU A 210 52.182 28.489 23.089 1.416 +ATOM 408 CA MET A 211 48.374 29.765 24.828 0.255 +ATOM 409 CB MET A 211 47.833 27.769 24.664 0.015 +ATOM 410 CA GLU A 212 48.538 33.367 26.143 0.175 +ATOM 411 CB GLU A 212 49.945 34.897 27.340 0.080 +ATOM 412 CA ILE A 213 50.791 34.246 23.243 0.011 +ATOM 413 CB ILE A 213 52.587 34.045 23.313 0.029 +ATOM 414 CA ALA A 214 48.959 32.293 20.569 0.051 +ATOM 415 CB ALA A 214 48.915 31.547 20.539 0.011 +ATOM 416 CA GLN A 215 45.606 33.768 21.732 0.009 +ATOM 417 CB GLN A 215 44.247 34.910 23.179 0.009 +TER +ATOM 418 CA ASN B 1 35.375 18.348 10.597 0.132 +ATOM 419 CB ASN B 1 35.571 20.095 11.030 0.170 +ATOM 420 CA ARG B 2 36.304 14.516 9.739 0.121 +ATOM 421 CB ARG B 2 35.421 12.256 11.913 0.186 +ATOM 422 CA LEU B 3 39.778 14.048 7.911 2.751 +ATOM 423 CB LEU B 3 40.823 15.137 9.129 0.036 +ATOM 424 CA LEU B 4 40.578 10.626 6.328 3.466 +ATOM 425 CB LEU B 4 38.314 10.315 6.309 35.410 +ATOM 426 CA LEU B 5 44.209 9.651 4.836 0.006 +ATOM 427 CB LEU B 5 44.570 8.461 6.542 0.149 +ATOM 428 CA THR B 6 46.155 8.968 1.622 0.014 +ATOM 429 CB THR B 6 47.096 10.031 1.354 0.037 +ATOM 430 CA GLY B 7 46.760 5.379 0.746 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.50 ENERGY 9.28030E+03 +HELIX 1 H1 GLU 123 GLU 132 1 9 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 ALA 171 ILE 177 1 6 +HELIX 5 H5 GLU 178 GLY 190 1 12 +HELIX 6 H6 LYS 193 MET 200 1 7 +HELIX 7 H7 GLN 201 GLN 208 1 7 +HELIX 8 H8 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 GLN 36 0 +SHEET 2 B3 2 VAL 86 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 SER 46 HIS 51 0 +SHEET 2 B4 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B5 2 GLU 85 ASP 89 0 +SHEET 2 B5 2 HIS 97 LYS 101 -1 N LYS 101 O GLU 85 +SHEET 1 B6 2 ILE 95 LYS 101 0 +SHEET 2 B6 2 GLU 108 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.471 +ATOM 2 CB VAL A 1 2.290 0.384 -0.544 0.168 +ATOM 3 CA LEU A 2 2.982 -3.783 0.000 1.006 +ATOM 4 CB LEU A 2 2.362 -5.501 -0.497 0.024 +ATOM 5 CA LEU A 3 6.622 -3.089 0.796 1.630 +ATOM 6 CB LEU A 3 7.333 -4.393 -0.509 1.130 +ATOM 7 CA LEU A 4 9.859 -1.153 0.398 0.048 +ATOM 8 CB LEU A 4 9.328 0.262 1.719 0.097 +ATOM 9 CA ASP A 5 13.264 -1.342 -1.370 0.061 +ATOM 10 CB ASP A 5 12.939 -1.344 -3.074 0.081 +ATOM 11 CA VAL A 6 15.593 -0.642 1.718 0.019 +ATOM 12 CB VAL A 6 14.771 -0.974 2.829 0.019 +ATOM 13 CA THR A 7 19.354 -0.615 2.562 0.002 +ATOM 14 CB THR A 7 19.888 0.651 2.534 0.011 +ATOM 15 CA PRO A 8 19.932 -3.517 5.010 0.023 +ATOM 16 CB PRO A 8 20.364 -3.969 3.804 0.119 +ATOM 17 CA LEU A 9 23.190 -2.122 6.431 0.062 +ATOM 18 CB LEU A 9 24.170 -3.767 6.810 0.058 +ATOM 19 CA SER A 10 24.807 1.406 6.751 0.007 +ATOM 20 CB SER A 10 24.760 1.799 7.827 0.110 +ATOM 21 CA LEU A 11 26.940 2.619 3.748 0.140 +ATOM 22 CB LEU A 11 25.978 1.893 2.194 0.056 +ATOM 23 CA GLY A 12 29.473 5.180 4.728 2.702 +ATOM 24 CA ILE A 13 33.659 4.121 2.896 1.308 +ATOM 25 CB ILE A 13 33.492 6.887 5.250 6.893 +ATOM 26 CA GLU A 14 36.314 5.239 5.800 0.760 +ATOM 27 CB GLU A 14 38.656 3.925 6.416 1.725 +ATOM 28 CA THR A 15 38.243 8.267 8.396 2.589 +ATOM 29 CB THR A 15 37.964 9.085 9.702 49.706 +ATOM 30 CA MET A 16 41.022 9.522 9.844 0.207 +ATOM 31 CB MET A 16 42.230 11.210 10.694 0.062 +ATOM 32 CA GLY A 17 41.459 6.958 12.757 0.009 +ATOM 33 CA GLY A 18 40.217 3.926 10.874 0.039 +ATOM 34 CA VAL A 19 36.517 4.724 11.747 0.243 +ATOM 35 CB VAL A 19 36.021 5.798 12.448 0.030 +ATOM 36 CA MET A 20 33.380 3.877 9.404 0.262 +ATOM 37 CB MET A 20 31.614 2.797 8.552 0.240 +ATOM 38 CA THR A 21 31.776 7.348 8.814 0.124 +ATOM 39 CB THR A 21 31.745 8.763 8.708 6.289 +ATOM 40 CA THR A 22 28.159 6.704 7.658 0.040 +ATOM 41 CB THR A 22 27.114 6.024 8.304 0.037 +ATOM 42 CA LEU A 23 26.718 8.505 4.563 0.010 +ATOM 43 CB LEU A 23 28.219 9.258 3.544 0.009 +ATOM 44 CA ILE A 24 23.572 6.420 4.103 0.063 +ATOM 45 CB ILE A 24 23.025 6.311 2.383 0.064 +ATOM 46 CA ALA A 25 21.960 4.946 7.304 0.249 +ATOM 47 CB ALA A 25 21.558 5.369 7.776 0.010 +ATOM 48 CA LYS A 26 20.576 1.276 8.048 0.315 +ATOM 49 CB LYS A 26 20.119 -0.572 9.832 0.218 +ATOM 50 CA ASN A 27 17.045 0.707 6.788 0.041 +ATOM 51 CB ASN A 27 16.665 -0.378 8.031 0.094 +ATOM 52 CA THR A 28 17.025 3.802 4.321 0.272 +ATOM 53 CB THR A 28 17.879 4.872 4.276 0.063 +ATOM 54 CA THR A 29 14.455 3.518 1.592 0.184 +ATOM 55 CB THR A 29 13.215 3.916 1.838 0.089 +ATOM 56 CA ILE A 30 16.039 3.278 -1.724 0.193 +ATOM 57 CB ILE A 30 17.162 2.216 -2.282 0.060 +ATOM 58 CA PRO A 31 16.543 6.270 -4.790 0.543 +ATOM 59 CB PRO A 31 15.408 6.084 -5.343 0.057 +ATOM 60 CA THR A 32 18.454 8.027 -1.905 0.431 +ATOM 61 CB THR A 32 18.763 7.550 -0.704 0.037 +ATOM 62 CA LYS A 33 21.337 10.864 -2.719 0.067 +ATOM 63 CB LYS A 33 22.080 12.509 -4.612 0.400 +ATOM 64 CA HIS A 34 23.084 11.710 0.809 0.318 +ATOM 65 CB HIS A 34 21.627 10.793 2.183 0.298 +ATOM 66 CA SER A 35 26.487 14.014 0.582 0.147 +ATOM 67 CB SER A 35 26.324 14.490 -0.410 0.054 +ATOM 68 CA GLN A 36 29.169 15.031 3.388 2.950 +ATOM 69 CB GLN A 36 29.550 14.259 5.556 0.334 +ATOM 70 CA VAL A 37 32.123 17.397 3.230 7.495 +ATOM 71 CB VAL A 37 32.343 18.712 2.462 0.755 +ATOM 72 CA PHE A 38 35.393 15.557 4.403 1.412 +ATOM 73 CB PHE A 38 34.141 13.534 4.486 0.543 +ATOM 74 CA SER A 39 39.079 17.327 3.999 0.051 +ATOM 75 CB SER A 39 39.511 18.297 4.358 0.146 +ATOM 76 CA THR A 40 42.756 16.237 4.092 0.051 +ATOM 77 CB THR A 40 43.594 16.815 3.174 0.308 +ATOM 78 CA ALA A 41 44.513 14.566 7.055 1.818 +ATOM 79 CB ALA A 41 44.539 13.937 7.266 0.094 +ATOM 80 CA GLU A 42 47.294 16.853 6.545 1.834 +ATOM 81 CB GLU A 42 48.666 15.307 5.917 1.210 +ATOM 82 CA ASP A 43 49.661 19.391 5.081 0.243 +ATOM 83 CB ASP A 43 49.981 20.448 6.474 0.203 +ATOM 84 CA ASN A 44 50.206 19.444 1.161 0.270 +ATOM 85 CB ASN A 44 51.651 19.685 0.213 0.239 +ATOM 86 CA GLN A 45 47.918 16.064 0.920 0.206 +ATOM 87 CB GLN A 45 46.496 14.533 1.997 0.345 +ATOM 88 CA SER A 46 47.897 15.577 -2.896 0.474 +ATOM 89 CB SER A 46 48.655 15.088 -3.513 0.100 +ATOM 90 CA ALA A 47 45.058 13.693 -3.036 4.890 +ATOM 91 CB ALA A 47 45.349 12.830 -3.294 1.637 +ATOM 92 CA VAL A 48 44.950 8.976 -2.362 4.256 +ATOM 93 CB VAL A 48 42.727 11.337 -1.559 34.478 +ATOM 94 CA SER A 49 41.405 8.191 -0.582 1.188 +ATOM 95 CB SER A 49 42.356 7.219 -0.478 0.692 +ATOM 96 CA ILE A 50 38.000 6.640 -0.120 1.686 +ATOM 97 CB ILE A 50 37.209 7.472 -1.565 0.995 +ATOM 98 CA HIS A 51 37.303 3.059 1.066 1.469 +ATOM 99 CB HIS A 51 37.911 1.277 2.238 0.168 +ATOM 100 CA VAL A 52 33.557 2.411 0.591 0.837 +ATOM 101 CB VAL A 52 32.823 2.818 -0.470 0.810 +ATOM 102 CA LEU A 53 32.159 0.485 3.647 0.479 +ATOM 103 CB LEU A 53 33.634 0.952 4.803 0.208 +ATOM 104 CA GLN A 54 28.929 -1.790 3.949 1.621 +ATOM 105 CB GLN A 54 27.355 -3.178 3.020 0.323 +ATOM 106 CA GLY A 55 27.300 -1.076 7.547 1.482 +ATOM 107 CA GLU A 56 27.385 -1.527 11.359 0.063 +ATOM 108 CB GLU A 56 25.145 -1.176 11.109 0.012 +ATOM 109 CA ARG A 57 30.694 -1.442 13.099 0.080 +ATOM 110 CB ARG A 57 31.615 -3.969 14.431 0.003 +ATOM 111 CA LYS A 58 32.613 1.626 14.099 0.301 +ATOM 112 CB LYS A 58 30.576 2.323 15.472 0.031 +ATOM 113 CA ARG A 59 36.132 0.054 13.265 0.360 +ATOM 114 CB ARG A 59 38.374 -1.259 15.145 0.154 +ATOM 115 CA ALA A 60 36.120 0.480 9.338 0.022 +ATOM 116 CB ALA A 60 36.635 0.984 9.077 0.282 +ATOM 117 CA ALA A 61 38.052 -2.749 9.206 0.018 +ATOM 118 CB ALA A 61 38.664 -2.901 9.592 0.018 +ATOM 119 CA ASP A 62 35.220 -4.639 10.947 0.095 +ATOM 120 CB ASP A 62 35.679 -4.649 12.620 0.094 +ATOM 121 CA ASN A 63 32.775 -3.496 8.046 0.021 +ATOM 122 CB ASN A 63 32.139 -2.090 8.793 0.103 +ATOM 123 CA LYS A 64 32.337 -5.059 4.381 0.009 +ATOM 124 CB LYS A 64 31.855 -6.605 2.395 0.015 +ATOM 125 CA SER A 65 34.719 -3.237 2.017 0.006 +ATOM 126 CB SER A 65 35.761 -3.167 1.649 0.032 +ATOM 127 CA LEU A 66 32.650 -2.531 -1.097 0.040 +ATOM 128 CB LEU A 66 30.807 -2.355 -0.583 0.357 +ATOM 129 CA GLY A 67 35.876 -1.237 -2.885 0.527 +ATOM 130 CA GLN A 68 38.448 1.872 -2.872 0.135 +ATOM 131 CB GLN A 68 40.382 1.604 -1.718 0.206 +ATOM 132 CA PHE A 69 38.973 4.952 -5.402 0.244 +ATOM 133 CB PHE A 69 37.025 6.276 -5.584 0.488 +ATOM 134 CA ASN A 70 41.775 7.689 -5.200 0.097 +ATOM 135 CB ASN A 70 43.213 6.963 -4.809 0.074 +ATOM 136 CA LEU A 71 40.849 11.504 -6.000 0.103 +ATOM 137 CB LEU A 71 39.681 13.070 -5.948 0.183 +ATOM 138 CA ASP A 72 44.255 13.120 -6.998 0.096 +ATOM 139 CB ASP A 72 45.053 12.549 -8.411 0.113 +ATOM 140 CA GLY A 73 45.234 16.646 -7.983 0.046 +ATOM 141 CA ILE A 74 44.411 18.391 -4.631 0.049 +ATOM 142 CB ILE A 74 44.652 17.483 -2.886 22.877 +ATOM 143 CA ASN A 75 46.410 21.689 -4.751 0.085 +ATOM 144 CB ASN A 75 45.847 22.572 -6.127 0.138 +ATOM 145 CA PRO A 76 48.900 22.463 -1.848 0.035 +ATOM 146 CB PRO A 76 49.570 22.931 -2.898 0.004 +ATOM 147 CA ALA A 77 46.960 23.594 1.247 0.030 +ATOM 148 CB ALA A 77 46.245 23.557 1.083 0.003 +ATOM 149 CA PRO A 78 47.031 23.288 5.047 0.392 +ATOM 150 CB PRO A 78 46.834 24.665 4.971 0.037 +ATOM 151 CA ARG A 79 45.479 20.022 6.780 0.373 +ATOM 152 CB ARG A 79 45.296 18.709 9.678 0.195 +ATOM 153 CA GLY A 80 41.753 20.438 6.844 0.014 +ATOM 154 CA MET A 81 41.241 23.153 4.292 0.012 +ATOM 155 CB MET A 81 42.013 25.068 4.862 0.007 +ATOM 156 CA PRO A 82 40.531 21.241 1.084 1.974 +ATOM 157 CB PRO A 82 41.738 20.880 1.289 0.175 +ATOM 158 CA GLN A 83 36.561 20.249 0.273 2.175 +ATOM 159 CB GLN A 83 35.667 22.709 0.524 1.467 +ATOM 160 CA ILE A 84 34.408 16.951 0.704 11.575 +ATOM 161 CB ILE A 84 38.725 16.703 -1.947 2.511 +ATOM 162 CA GLU A 85 32.383 16.702 -2.108 3.242 +ATOM 163 CB GLU A 85 30.437 17.517 -2.592 0.053 +ATOM 164 CA VAL A 86 31.018 13.902 -0.603 3.893 +ATOM 165 CB VAL A 86 30.849 12.113 -2.313 8.913 +ATOM 166 CA THR A 87 28.111 11.577 -2.511 2.372 +ATOM 167 CB THR A 87 27.563 12.559 -3.434 0.394 +ATOM 168 CA PHE A 88 26.662 8.155 -1.783 0.260 +ATOM 169 CB PHE A 88 28.170 6.868 -0.334 0.465 +ATOM 170 CA ASP A 89 23.697 8.020 -4.720 0.016 +ATOM 171 CB ASP A 89 23.003 8.614 -6.224 0.193 +ATOM 172 CA ILE A 90 21.526 4.751 -4.699 0.029 +ATOM 173 CB ILE A 90 21.633 3.647 -3.307 0.045 +ATOM 174 CA ASP A 91 19.309 4.598 -7.894 0.087 +ATOM 175 CB ASP A 91 20.128 3.841 -9.154 0.087 +ATOM 176 CA ALA A 92 15.956 2.805 -8.345 0.025 +ATOM 177 CB ALA A 92 15.430 2.998 -8.865 0.045 +ATOM 178 CA ASP A 93 17.843 -0.119 -9.897 0.102 +ATOM 179 CB ASP A 93 17.953 0.129 -11.597 0.103 +ATOM 180 CA GLY A 94 19.722 -0.433 -6.513 0.041 +ATOM 181 CA ILE A 95 23.126 0.630 -7.990 0.023 +ATOM 182 CB ILE A 95 23.317 0.424 -9.771 0.041 +ATOM 183 CA LEU A 96 25.372 2.641 -5.483 0.133 +ATOM 184 CB LEU A 96 26.229 2.873 -3.724 0.046 +ATOM 185 CA HIS A 97 27.022 5.516 -7.506 0.454 +ATOM 186 CB HIS A 97 25.729 5.276 -9.293 0.229 +ATOM 187 CA VAL A 98 29.964 6.838 -5.102 0.144 +ATOM 188 CB VAL A 98 30.589 6.739 -3.764 0.566 +ATOM 189 CA SER A 99 31.582 10.268 -6.008 0.037 +ATOM 190 CB SER A 99 30.888 11.051 -6.417 0.042 +ATOM 191 CA ALA A 100 34.450 12.460 -4.645 1.300 +ATOM 192 CB ALA A 100 35.374 13.245 -5.342 8.320 +ATOM 193 CA LYS A 101 34.669 16.287 -5.807 3.340 +ATOM 194 CB LYS A 101 32.831 17.509 -7.342 0.261 +ATOM 195 CA ASP A 102 37.302 19.512 -6.276 10.384 +ATOM 196 CB ASP A 102 38.411 21.342 -6.998 31.119 +ATOM 197 CA LYS A 103 35.123 22.561 -4.508 5.347 +ATOM 198 CB LYS A 103 33.123 21.967 -2.839 0.190 +ATOM 199 CA ASN A 104 38.837 23.922 -5.596 0.476 +ATOM 200 CB ASN A 104 40.535 24.407 -5.606 0.337 +ATOM 201 CA SER A 105 39.767 22.187 -8.862 0.574 +ATOM 202 CB SER A 105 40.395 21.227 -8.689 4.037 +ATOM 203 CA GLY A 106 36.347 20.644 -9.724 0.253 +ATOM 204 CA LYS A 107 38.435 17.269 -10.353 0.035 +ATOM 205 CB LYS A 107 41.015 17.299 -10.937 0.402 +ATOM 206 CA GLU A 108 35.557 14.300 -9.632 0.188 +ATOM 207 CB GLU A 108 33.291 13.883 -9.876 0.288 +ATOM 208 CA GLN A 109 36.433 10.486 -9.278 0.207 +ATOM 209 CB GLN A 109 38.350 9.911 -10.235 0.009 +ATOM 210 CA LYS A 110 33.457 7.935 -9.300 0.268 +ATOM 211 CB LYS A 110 31.350 8.777 -10.578 0.100 +ATOM 212 CA ILE A 111 33.155 4.127 -8.243 0.016 +ATOM 213 CB ILE A 111 33.798 3.333 -6.860 0.512 +ATOM 214 CA THR A 112 29.884 2.261 -9.073 0.079 +ATOM 215 CB THR A 112 29.264 2.618 -10.272 0.022 +ATOM 216 CA ILE A 113 28.845 -0.661 -7.203 0.158 +ATOM 217 CB ILE A 113 29.545 -0.374 -5.649 0.718 +ATOM 218 CA LYS A 114 26.347 -3.426 -8.554 0.173 +ATOM 219 CB LYS A 114 27.494 -5.385 -9.792 0.125 +ATOM 220 CA ALA A 115 23.227 -3.817 -6.343 0.053 +ATOM 221 CB ALA A 115 22.505 -3.819 -6.629 0.025 +ATOM 222 CA SER A 116 24.297 -7.465 -5.891 0.037 +ATOM 223 CB SER A 116 24.561 -7.998 -6.858 0.020 +ATOM 224 CA SER A 117 27.576 -6.372 -4.241 0.007 +ATOM 225 CB SER A 117 28.183 -5.790 -4.954 0.021 +ATOM 226 CA GLY A 118 28.048 -6.242 -0.452 0.046 +ATOM 227 CA LEU A 119 26.898 -8.726 2.262 0.221 +ATOM 228 CB LEU A 119 27.868 -8.361 3.914 0.047 +ATOM 229 CA ASN A 120 24.374 -11.669 1.504 2.414 +ATOM 230 CB ASN A 120 25.002 -13.147 1.894 0.080 +ATOM 231 CA GLU A 121 21.858 -11.356 4.095 2.002 +ATOM 232 CB GLU A 121 20.186 -12.445 3.364 1.324 +ATOM 233 CA ASP A 122 22.623 -14.346 6.282 0.270 +ATOM 234 CB ASP A 122 22.319 -15.990 6.011 0.080 +ATOM 235 CA GLU A 123 25.906 -12.022 6.260 0.500 +ATOM 236 CB GLU A 123 27.349 -12.439 4.445 0.335 +ATOM 237 CA ILE A 124 23.594 -8.920 6.995 2.128 +ATOM 238 CB ILE A 124 22.425 -8.478 5.738 0.390 +ATOM 239 CA GLN A 125 22.485 -10.006 10.223 2.524 +ATOM 240 CB GLN A 125 21.405 -11.794 9.949 1.536 +ATOM 241 CA LYS A 126 25.752 -11.792 11.389 0.332 +ATOM 242 CB LYS A 126 28.265 -12.528 11.248 0.191 +ATOM 243 CA MET A 127 25.868 -7.873 10.699 0.442 +ATOM 244 CB MET A 127 28.335 -7.195 10.285 4.695 +ATOM 245 CA VAL A 128 23.516 -6.670 13.354 0.312 +ATOM 246 CB VAL A 128 22.250 -6.512 12.803 0.109 +ATOM 247 CA ARG A 129 24.291 -9.914 15.352 0.844 +ATOM 248 CB ARG A 129 23.595 -12.733 13.991 0.222 +ATOM 249 CA ASP A 130 28.053 -8.756 15.933 0.438 +ATOM 250 CB ASP A 130 29.059 -9.905 15.047 0.149 +ATOM 251 CA ALA A 131 27.309 -5.029 15.948 1.735 +ATOM 252 CB ALA A 131 26.992 -4.543 15.550 0.107 +ATOM 253 CA GLU A 132 25.904 -4.934 19.244 2.062 +ATOM 254 CB GLU A 132 24.032 -5.928 18.989 1.473 +ATOM 255 CA ALA A 133 27.399 -8.011 20.611 0.138 +ATOM 256 CB ALA A 133 27.665 -8.600 20.338 0.012 +ATOM 257 CA ASN A 134 30.374 -5.503 20.288 0.473 +ATOM 258 CB ASN A 134 31.336 -6.590 19.410 0.098 +ATOM 259 CA ALA A 135 28.316 -2.361 21.217 1.617 +ATOM 260 CB ALA A 135 27.663 -2.199 21.436 0.119 +ATOM 261 CA GLU A 136 30.665 -0.730 23.422 2.116 +ATOM 262 CB GLU A 136 30.687 -1.967 25.130 1.417 +ATOM 263 CA ALA A 137 33.912 -2.332 22.470 0.011 +ATOM 264 CB ALA A 137 34.080 -2.937 22.143 0.009 +ATOM 265 CA ASP A 138 32.795 -0.048 19.491 0.459 +ATOM 266 CB ASP A 138 32.126 -0.925 18.114 0.254 +ATOM 267 CA ARG A 139 31.743 2.932 22.245 0.149 +ATOM 268 CB ARG A 139 29.641 4.403 24.306 0.460 +ATOM 269 CA LYS A 140 35.502 2.403 23.463 0.393 +ATOM 270 CB LYS A 140 35.687 1.540 25.962 0.152 +ATOM 271 CA PHE A 141 36.998 2.309 19.637 1.966 +ATOM 272 CB PHE A 141 37.648 2.314 17.222 0.501 +ATOM 273 CA GLU A 142 36.027 5.633 18.990 1.978 +ATOM 274 CB GLU A 142 33.906 5.699 18.941 1.483 +ATOM 275 CA GLU A 143 36.038 7.358 22.400 0.397 +ATOM 276 CB GLU A 143 35.743 6.645 24.560 0.169 +ATOM 277 CA LEU A 144 39.765 6.379 21.434 0.066 +ATOM 278 CB LEU A 144 41.221 5.024 21.360 0.082 +ATOM 279 CA VAL A 145 39.613 7.870 17.959 0.085 +ATOM 280 CB VAL A 145 39.331 7.250 16.737 0.026 +ATOM 281 CA GLN A 146 37.977 11.095 19.260 0.321 +ATOM 282 CB GLN A 146 36.221 12.470 19.880 0.086 +ATOM 283 CA THR A 147 40.756 11.169 21.767 4.012 +ATOM 284 CB THR A 147 41.060 10.690 23.009 0.089 +ATOM 285 CA ARG A 148 43.655 11.802 19.881 4.487 +ATOM 286 CB ARG A 148 43.731 9.624 18.571 1.591 +ATOM 287 CA ASN A 149 42.072 12.847 16.460 0.398 +ATOM 288 CB ASN A 149 41.177 12.001 15.345 0.104 +ATOM 289 CA GLN A 150 41.650 15.610 19.475 0.203 +ATOM 290 CB GLN A 150 39.774 15.535 20.855 0.415 +ATOM 291 CA GLY A 151 45.510 15.186 20.204 0.322 +ATOM 292 CA ASP A 152 46.585 15.254 16.475 0.325 +ATOM 293 CB ASP A 152 46.575 14.811 14.793 0.104 +ATOM 294 CA HIS A 153 44.731 18.844 16.272 0.123 +ATOM 295 CB HIS A 153 43.330 20.591 16.526 0.287 +ATOM 296 CA LEU A 154 46.620 19.829 19.464 0.043 +ATOM 297 CB LEU A 154 46.234 19.887 21.386 0.047 +ATOM 298 CA LEU A 155 50.030 18.572 18.101 0.391 +ATOM 299 CB LEU A 155 51.221 17.137 17.630 0.146 +ATOM 300 CA HIS A 156 49.476 20.117 14.400 0.275 +ATOM 301 CB HIS A 156 48.911 20.207 12.215 0.386 +ATOM 302 CA SER A 157 48.012 23.352 15.879 0.071 +ATOM 303 CB SER A 157 46.921 23.468 16.077 0.015 +ATOM 304 CA THR A 158 50.659 23.795 18.513 1.265 +ATOM 305 CB THR A 158 50.935 23.857 19.908 1.307 +ATOM 306 CA ARG A 159 53.606 22.703 16.180 3.950 +ATOM 307 CB ARG A 159 54.684 19.622 15.981 0.406 +ATOM 308 CA LYS A 160 53.312 26.043 14.308 2.571 +ATOM 309 CB LYS A 160 51.105 25.928 13.305 1.537 +ATOM 310 CA GLN A 161 51.307 28.319 16.769 1.123 +ATOM 311 CB GLN A 161 49.317 27.882 17.778 0.191 +ATOM 312 CA VAL A 162 55.073 27.832 17.925 1.804 +ATOM 313 CB VAL A 162 55.886 26.811 18.533 0.182 +ATOM 314 CA GLU A 163 56.940 29.180 15.366 5.214 +ATOM 315 CB GLU A 163 56.409 28.263 13.565 1.545 +ATOM 316 CA GLU A 164 55.217 31.872 14.106 1.477 +ATOM 317 CB GLU A 164 53.161 31.788 14.030 1.753 +ATOM 318 CA ALA A 165 55.207 32.998 17.698 0.053 +ATOM 319 CB ALA A 165 55.175 32.628 18.302 0.015 +ATOM 320 CA GLY A 166 59.049 32.710 17.047 0.033 +ATOM 321 CA ASP A 167 61.141 35.005 19.321 0.221 +ATOM 322 CB ASP A 167 62.508 35.553 18.404 0.145 +ATOM 323 CA LYS A 168 57.568 36.180 20.760 0.195 +ATOM 324 CB LYS A 168 55.712 37.294 19.229 0.542 +ATOM 325 CA LEU A 169 57.854 32.756 22.941 0.019 +ATOM 326 CB LEU A 169 57.176 30.915 22.873 0.431 +ATOM 327 CA PRO A 170 60.108 32.711 25.981 0.015 +ATOM 328 CB PRO A 170 58.964 33.201 26.478 0.011 +ATOM 329 CA ALA A 171 62.845 30.034 26.031 0.051 +ATOM 330 CB ALA A 171 63.588 30.155 26.119 0.006 +ATOM 331 CA ASP A 172 61.649 28.434 29.296 0.076 +ATOM 332 CB ASP A 172 62.237 29.299 30.672 0.163 +ATOM 333 CA ASP A 173 58.084 28.179 27.693 0.112 +ATOM 334 CB ASP A 173 57.144 29.561 28.247 0.142 +ATOM 335 CA LYS A 174 59.430 26.756 24.132 0.053 +ATOM 336 CB LYS A 174 60.608 26.855 21.774 0.229 +ATOM 337 CA THR A 175 61.444 24.081 26.056 0.245 +ATOM 338 CB THR A 175 62.651 24.162 26.728 0.007 +ATOM 339 CA ALA A 176 58.366 22.852 27.974 0.422 +ATOM 340 CB ALA A 176 58.169 23.189 28.612 0.021 +ATOM 341 CA ILE A 177 55.887 22.533 24.917 0.335 +ATOM 342 CB ILE A 177 55.883 24.392 25.091 3.352 +ATOM 343 CA GLU A 178 58.594 21.335 22.562 0.250 +ATOM 344 CB GLU A 178 59.766 22.592 21.021 0.224 +ATOM 345 CA SER A 179 59.065 18.408 25.237 0.050 +ATOM 346 CB SER A 179 59.855 18.598 26.067 0.105 +ATOM 347 CA ALA A 180 55.329 17.940 25.675 0.013 +ATOM 348 CB ALA A 180 54.913 18.468 26.004 0.070 +ATOM 349 CA LEU A 181 54.804 18.037 21.886 0.038 +ATOM 350 CB LEU A 181 54.490 19.759 20.980 0.028 +ATOM 351 CA THR A 182 57.366 15.155 21.508 0.019 +ATOM 352 CB THR A 182 58.756 15.082 21.480 0.013 +ATOM 353 CA ALA A 183 55.697 13.184 24.273 0.047 +ATOM 354 CB ALA A 183 55.669 13.428 24.974 0.013 +ATOM 355 CA LEU A 184 52.227 13.783 22.715 0.190 +ATOM 356 CB LEU A 184 50.673 14.911 22.316 0.059 +ATOM 357 CA GLU A 185 53.553 12.687 19.139 0.089 +ATOM 358 CB GLU A 185 54.738 13.252 17.225 0.288 +ATOM 359 CA THR A 186 54.695 9.412 20.880 0.020 +ATOM 360 CB THR A 186 55.853 9.107 21.659 0.028 +ATOM 361 CA ALA A 187 51.415 8.828 22.701 0.017 +ATOM 362 CB ALA A 187 51.168 9.299 23.205 0.000 +ATOM 363 CA LEU A 188 49.422 9.351 19.490 0.138 +ATOM 364 CB LEU A 188 48.927 11.231 19.066 0.052 +ATOM 365 CA LYS A 189 51.531 6.428 18.021 0.147 +ATOM 366 CB LYS A 189 53.767 7.273 16.922 0.188 +ATOM 367 CA GLY A 190 49.844 4.020 20.676 0.014 +ATOM 368 CA GLU A 191 46.412 2.799 21.868 0.135 +ATOM 369 CB GLU A 191 45.992 1.615 19.945 0.014 +ATOM 370 CA ASP A 192 46.494 4.101 25.577 0.274 +ATOM 371 CB ASP A 192 47.165 4.086 27.159 0.114 +ATOM 372 CA LYS A 193 43.376 6.715 25.733 0.158 +ATOM 373 CB LYS A 193 40.835 7.408 26.056 0.393 +ATOM 374 CA ALA A 194 44.793 7.773 29.175 0.063 +ATOM 375 CB ALA A 194 44.747 7.358 29.771 0.013 +ATOM 376 CA ALA A 195 48.347 8.247 27.974 0.055 +ATOM 377 CB ALA A 195 48.776 7.704 27.728 0.021 +ATOM 378 CA ILE A 196 47.161 10.489 25.063 0.231 +ATOM 379 CB ILE A 196 46.512 9.630 23.594 0.254 +ATOM 380 CA GLU A 197 44.777 12.302 27.481 0.781 +ATOM 381 CB GLU A 197 42.671 11.394 27.957 0.286 +ATOM 382 CA ALA A 198 47.822 12.636 29.888 0.274 +ATOM 383 CB ALA A 198 48.299 12.167 30.162 0.070 +ATOM 384 CA LYS A 199 50.271 14.518 27.821 0.322 +ATOM 385 CB LYS A 199 52.156 12.425 27.521 0.167 +ATOM 386 CA MET A 200 47.318 16.773 25.765 0.210 +ATOM 387 CB MET A 200 45.451 15.915 24.460 0.120 +ATOM 388 CA GLN A 201 46.981 17.593 29.818 0.233 +ATOM 389 CB GLN A 201 46.346 16.850 32.007 0.456 +ATOM 390 CA GLU A 202 50.985 18.220 29.985 0.101 +ATOM 391 CB GLU A 202 53.181 17.372 29.888 0.296 +ATOM 392 CA LEU A 203 50.674 20.466 26.849 0.031 +ATOM 393 CB LEU A 203 50.605 20.175 24.940 0.633 +ATOM 394 CA ALA A 204 47.752 22.429 28.177 0.208 +ATOM 395 CB ALA A 204 47.069 22.148 28.314 0.050 +ATOM 396 CA GLN A 205 49.530 22.718 31.608 0.281 +ATOM 397 CB GLN A 205 49.179 20.984 33.092 0.235 +ATOM 398 CA VAL A 206 52.672 24.410 29.812 0.141 +ATOM 399 CB VAL A 206 53.618 23.337 29.682 0.062 +ATOM 400 CA SER A 207 51.308 26.250 26.736 0.213 +ATOM 401 CB SER A 207 51.123 25.448 25.948 0.130 +ATOM 402 CA GLN A 208 49.590 29.184 28.884 0.088 +ATOM 403 CB GLN A 208 48.707 29.730 30.992 0.335 +ATOM 404 CA LYS A 209 52.093 31.784 27.271 0.023 +ATOM 405 CB LYS A 209 53.557 33.917 27.188 0.016 +ATOM 406 CA LEU A 210 51.939 30.418 23.700 0.075 +ATOM 407 CB LEU A 210 51.936 29.308 22.079 1.235 +ATOM 408 CA MET A 211 48.201 30.623 23.831 0.251 +ATOM 409 CB MET A 211 47.660 28.562 23.726 0.016 +ATOM 410 CA GLU A 212 48.422 34.244 25.068 0.188 +ATOM 411 CB GLU A 212 49.767 35.755 26.167 0.095 +ATOM 412 CA ILE A 213 50.654 34.987 22.100 0.011 +ATOM 413 CB ILE A 213 52.405 34.804 22.179 0.029 +ATOM 414 CA ALA A 214 48.774 32.969 19.509 0.056 +ATOM 415 CB ALA A 214 48.750 32.228 19.491 0.012 +ATOM 416 CA GLN A 215 45.435 34.494 20.621 0.011 +ATOM 417 CB GLN A 215 44.091 35.658 22.014 0.013 +TER +ATOM 418 CA ASN B 1 35.238 18.732 9.961 0.135 +ATOM 419 CB ASN B 1 35.407 20.433 10.326 0.245 +ATOM 420 CA ARG B 2 36.126 14.828 9.283 0.160 +ATOM 421 CB ARG B 2 35.255 12.718 11.464 0.271 +ATOM 422 CA LEU B 3 39.592 14.402 7.400 2.315 +ATOM 423 CB LEU B 3 40.643 15.468 8.580 0.034 +ATOM 424 CA LEU B 4 40.376 10.634 6.199 3.057 +ATOM 425 CB LEU B 4 38.023 10.408 6.447 27.846 +ATOM 426 CA LEU B 5 44.005 9.870 4.485 0.037 +ATOM 427 CB LEU B 5 44.388 8.737 6.187 0.181 +ATOM 428 CA THR B 6 46.025 9.059 1.275 0.018 +ATOM 429 CB THR B 6 46.927 10.101 0.980 0.028 +ATOM 430 CA GLY B 7 46.584 5.464 0.523 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.60 ENERGY 8.23617E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 ARG 148 LYS 160 1 12 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 MET 200 1 7 +HELIX 6 H6 GLN 201 GLN 208 1 7 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 GLN 36 0 +SHEET 2 B3 2 VAL 86 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 THR 87 ASP 89 0 +SHEET 2 B6 2 HIS 97 SER 99 -1 N SER 99 O THR 87 +SHEET 1 B7 2 ILE 95 LYS 101 0 +SHEET 2 B7 2 GLU 108 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.198 +ATOM 2 CB VAL A 1 2.137 0.431 -0.608 0.091 +ATOM 3 CA LEU A 2 2.834 -3.742 0.000 0.787 +ATOM 4 CB LEU A 2 2.244 -5.444 -0.415 0.023 +ATOM 5 CA LEU A 3 6.434 -2.885 0.991 1.249 +ATOM 6 CB LEU A 3 7.255 -4.414 -0.514 0.937 +ATOM 7 CA LEU A 4 9.751 -1.061 0.389 0.047 +ATOM 8 CB LEU A 4 9.222 0.341 1.643 0.094 +ATOM 9 CA ASP A 5 13.148 -1.313 -1.413 0.047 +ATOM 10 CB ASP A 5 12.828 -1.365 -3.059 0.094 +ATOM 11 CA VAL A 6 15.452 -0.548 1.672 0.043 +ATOM 12 CB VAL A 6 14.647 -0.845 2.790 0.026 +ATOM 13 CA THR A 7 19.225 -0.492 2.529 0.003 +ATOM 14 CB THR A 7 19.766 0.760 2.467 0.008 +ATOM 15 CA PRO A 8 19.819 -3.334 5.042 0.019 +ATOM 16 CB PRO A 8 20.246 -3.784 3.855 0.105 +ATOM 17 CA LEU A 9 23.091 -1.909 6.431 0.062 +ATOM 18 CB LEU A 9 24.045 -3.516 6.853 0.065 +ATOM 19 CA SER A 10 24.706 1.615 6.641 0.045 +ATOM 20 CB SER A 10 24.639 2.035 7.700 0.123 +ATOM 21 CA LEU A 11 26.781 2.765 3.651 0.728 +ATOM 22 CB LEU A 11 25.860 2.011 2.121 0.070 +ATOM 23 CA GLY A 12 29.427 5.265 4.463 2.764 +ATOM 24 CA ILE A 13 33.593 4.165 3.075 1.293 +ATOM 25 CB ILE A 13 33.240 7.058 4.939 2.972 +ATOM 26 CA GLU A 14 36.123 5.394 5.399 1.922 +ATOM 27 CB GLU A 14 38.441 4.181 6.194 1.509 +ATOM 28 CA THR A 15 38.165 8.351 8.356 3.394 +ATOM 29 CB THR A 15 38.236 9.225 9.940 39.397 +ATOM 30 CA MET A 16 41.042 9.871 9.591 1.099 +ATOM 31 CB MET A 16 42.117 11.520 10.356 0.079 +ATOM 32 CA GLY A 17 41.323 7.348 12.496 0.050 +ATOM 33 CA GLY A 18 40.095 4.239 10.738 0.068 +ATOM 34 CA VAL A 19 36.360 5.076 11.546 0.213 +ATOM 35 CB VAL A 19 35.891 6.166 12.236 0.034 +ATOM 36 CA MET A 20 33.255 4.095 9.236 0.555 +ATOM 37 CB MET A 20 31.542 3.081 8.445 0.282 +ATOM 38 CA THR A 21 31.557 7.627 8.651 0.449 +ATOM 39 CB THR A 21 31.289 9.031 8.650 20.873 +ATOM 40 CA THR A 22 28.071 6.965 7.455 0.041 +ATOM 41 CB THR A 22 27.008 6.300 8.106 0.042 +ATOM 42 CA LEU A 23 26.577 8.680 4.316 0.010 +ATOM 43 CB LEU A 23 28.100 9.405 3.272 0.015 +ATOM 44 CA ILE A 24 23.457 6.565 3.876 0.123 +ATOM 45 CB ILE A 24 22.924 6.432 2.193 0.069 +ATOM 46 CA ALA A 25 21.822 5.140 7.122 0.221 +ATOM 47 CB ALA A 25 21.431 5.609 7.585 0.022 +ATOM 48 CA LYS A 26 20.447 1.513 8.041 0.175 +ATOM 49 CB LYS A 26 20.005 -0.228 9.774 0.241 +ATOM 50 CA ASN A 27 16.912 0.921 6.734 0.046 +ATOM 51 CB ASN A 27 16.545 -0.095 7.972 0.107 +ATOM 52 CA THR A 28 16.924 3.937 4.179 0.383 +ATOM 53 CB THR A 28 17.754 5.019 4.127 0.091 +ATOM 54 CA THR A 29 14.293 3.621 1.564 0.008 +ATOM 55 CB THR A 29 13.078 4.019 1.717 0.107 +ATOM 56 CA ILE A 30 15.949 3.243 -1.932 0.146 +ATOM 57 CB ILE A 30 17.048 2.193 -2.392 0.049 +ATOM 58 CA PRO A 31 16.439 6.263 -4.986 0.452 +ATOM 59 CB PRO A 31 15.279 6.014 -5.546 0.017 +ATOM 60 CA THR A 32 18.399 8.085 -2.187 0.456 +ATOM 61 CB THR A 32 18.660 7.595 -0.955 0.086 +ATOM 62 CA LYS A 33 21.207 10.893 -3.078 0.049 +ATOM 63 CB LYS A 33 21.935 12.400 -4.928 0.513 +ATOM 64 CA HIS A 34 22.930 11.749 0.498 0.305 +ATOM 65 CB HIS A 34 21.548 10.923 1.827 0.392 +ATOM 66 CA SER A 35 26.328 14.071 0.223 0.320 +ATOM 67 CB SER A 35 26.191 14.530 -0.798 0.094 +ATOM 68 CA GLN A 36 29.054 15.103 2.970 2.504 +ATOM 69 CB GLN A 36 29.419 14.460 5.091 0.376 +ATOM 70 CA VAL A 37 31.943 17.541 3.059 6.522 +ATOM 71 CB VAL A 37 32.210 18.817 2.032 0.854 +ATOM 72 CA PHE A 38 35.227 15.629 4.164 1.409 +ATOM 73 CB PHE A 38 34.036 13.743 4.154 0.533 +ATOM 74 CA SER A 39 38.885 17.469 3.496 0.145 +ATOM 75 CB SER A 39 39.364 18.442 3.824 0.183 +ATOM 76 CA THR A 40 42.654 16.398 3.656 0.081 +ATOM 77 CB THR A 40 43.506 16.907 2.723 0.239 +ATOM 78 CA ALA A 41 44.351 14.742 6.612 1.592 +ATOM 79 CB ALA A 41 44.413 14.135 6.866 0.165 +ATOM 80 CA GLU A 42 47.022 17.277 6.176 1.529 +ATOM 81 CB GLU A 42 48.623 15.435 5.453 1.086 +ATOM 82 CA ASP A 43 49.622 19.593 4.526 0.182 +ATOM 83 CB ASP A 43 49.872 20.641 5.869 0.235 +ATOM 84 CA ASN A 44 50.087 19.452 0.631 0.576 +ATOM 85 CB ASN A 44 51.495 19.711 -0.303 0.329 +ATOM 86 CA GLN A 45 47.762 16.104 0.507 0.899 +ATOM 87 CB GLN A 45 46.427 14.662 1.573 0.779 +ATOM 88 CA SER A 46 47.897 15.657 -3.294 0.976 +ATOM 89 CB SER A 46 48.561 15.077 -3.927 0.186 +ATOM 90 CA ALA A 47 44.941 13.493 -3.531 2.730 +ATOM 91 CB ALA A 47 45.241 12.913 -3.679 1.332 +ATOM 92 CA VAL A 48 44.936 8.841 -2.739 1.716 +ATOM 93 CB VAL A 48 42.992 11.243 -2.326 34.533 +ATOM 94 CA SER A 49 41.471 8.290 -0.857 1.916 +ATOM 95 CB SER A 49 42.208 7.334 -0.714 0.545 +ATOM 96 CA ILE A 50 37.932 6.561 -0.281 1.801 +ATOM 97 CB ILE A 50 37.152 7.447 -1.752 0.879 +ATOM 98 CA HIS A 51 37.223 3.032 0.976 2.066 +ATOM 99 CB HIS A 51 37.781 1.423 2.138 0.169 +ATOM 100 CA VAL A 52 33.476 2.328 0.437 1.936 +ATOM 101 CB VAL A 52 32.746 2.921 -0.570 0.402 +ATOM 102 CA LEU A 53 31.999 0.546 3.611 0.564 +ATOM 103 CB LEU A 53 33.479 1.109 4.699 0.294 +ATOM 104 CA GLN A 54 28.809 -1.673 3.856 1.221 +ATOM 105 CB GLN A 54 27.281 -3.013 3.067 0.352 +ATOM 106 CA GLY A 55 27.044 -0.624 7.517 1.072 +ATOM 107 CA GLU A 56 27.271 -1.216 11.309 0.043 +ATOM 108 CB GLU A 56 25.023 -0.848 11.079 0.011 +ATOM 109 CA ARG A 57 30.593 -1.064 13.101 0.109 +ATOM 110 CB ARG A 57 31.501 -3.553 14.481 0.004 +ATOM 111 CA LYS A 58 32.528 2.028 13.957 0.278 +ATOM 112 CB LYS A 58 30.444 2.768 15.367 0.016 +ATOM 113 CA ARG A 59 36.075 0.399 13.249 0.360 +ATOM 114 CB ARG A 59 38.229 -0.826 15.092 0.190 +ATOM 115 CA ALA A 60 35.998 0.750 9.321 0.068 +ATOM 116 CB ALA A 60 36.529 1.247 9.052 0.337 +ATOM 117 CA ALA A 61 37.938 -2.465 9.212 0.009 +ATOM 118 CB ALA A 61 38.533 -2.604 9.610 0.013 +ATOM 119 CA ASP A 62 35.100 -4.289 11.036 0.039 +ATOM 120 CB ASP A 62 35.551 -4.268 12.655 0.115 +ATOM 121 CA ASN A 63 32.649 -3.223 8.096 0.021 +ATOM 122 CB ASN A 63 32.033 -1.845 8.785 0.125 +ATOM 123 CA LYS A 64 32.221 -4.886 4.462 0.017 +ATOM 124 CB LYS A 64 31.738 -6.481 2.524 0.029 +ATOM 125 CA SER A 65 34.612 -3.126 2.055 0.005 +ATOM 126 CB SER A 65 35.632 -3.070 1.693 0.023 +ATOM 127 CA LEU A 66 32.519 -2.517 -1.076 0.038 +ATOM 128 CB LEU A 66 30.704 -2.364 -0.545 0.343 +ATOM 129 CA GLY A 67 35.779 -1.258 -2.877 0.335 +ATOM 130 CA GLN A 68 38.411 1.794 -2.942 0.133 +ATOM 131 CB GLN A 68 40.224 1.616 -1.831 0.234 +ATOM 132 CA PHE A 69 38.748 4.941 -5.527 0.277 +ATOM 133 CB PHE A 69 36.926 6.117 -5.835 1.011 +ATOM 134 CA ASN A 70 41.688 7.608 -5.465 0.081 +ATOM 135 CB ASN A 70 43.074 6.913 -5.043 0.098 +ATOM 136 CA LEU A 71 40.748 11.377 -6.322 0.153 +ATOM 137 CB LEU A 71 39.609 12.962 -6.324 0.285 +ATOM 138 CA ASP A 72 44.137 12.963 -7.421 0.052 +ATOM 139 CB ASP A 72 44.910 12.390 -8.748 0.109 +ATOM 140 CA GLY A 73 45.107 16.492 -8.439 0.208 +ATOM 141 CA ILE A 74 44.345 18.350 -5.129 0.220 +ATOM 142 CB ILE A 74 44.940 17.491 -3.252 11.597 +ATOM 143 CA ASN A 75 46.267 21.632 -5.361 0.078 +ATOM 144 CB ASN A 75 45.736 22.447 -6.708 0.155 +ATOM 145 CA PRO A 76 48.771 22.460 -2.485 0.048 +ATOM 146 CB PRO A 76 49.445 22.904 -3.519 0.005 +ATOM 147 CA ALA A 77 46.843 23.677 0.593 0.053 +ATOM 148 CB ALA A 77 46.126 23.631 0.437 0.003 +ATOM 149 CA PRO A 78 46.883 23.430 4.421 0.387 +ATOM 150 CB PRO A 78 46.706 24.817 4.306 0.069 +ATOM 151 CA ARG A 79 45.370 20.234 6.337 0.343 +ATOM 152 CB ARG A 79 45.186 19.032 9.124 0.242 +ATOM 153 CA GLY A 80 41.625 20.650 6.290 0.016 +ATOM 154 CA MET A 81 41.112 23.311 3.667 0.105 +ATOM 155 CB MET A 81 41.895 25.246 4.181 0.010 +ATOM 156 CA PRO A 82 40.397 21.309 0.470 1.939 +ATOM 157 CB PRO A 82 41.616 20.996 0.700 0.133 +ATOM 158 CA GLN A 83 36.220 20.172 -0.180 5.805 +ATOM 159 CB GLN A 83 35.537 22.652 -0.081 1.286 +ATOM 160 CA ILE A 84 34.716 17.283 -0.170 15.032 +ATOM 161 CB ILE A 84 38.500 16.604 -2.484 3.225 +ATOM 162 CA GLU A 85 32.051 16.853 -2.739 4.393 +ATOM 163 CB GLU A 85 30.313 17.515 -3.100 0.086 +ATOM 164 CA VAL A 86 30.824 13.872 -1.080 4.242 +ATOM 165 CB VAL A 86 30.628 12.206 -2.826 1.837 +ATOM 166 CA THR A 87 27.668 11.522 -2.716 3.006 +ATOM 167 CB THR A 87 27.385 12.565 -3.808 0.610 +ATOM 168 CA PHE A 88 26.588 8.094 -2.017 0.311 +ATOM 169 CB PHE A 88 28.020 6.935 -0.615 0.559 +ATOM 170 CA ASP A 89 23.615 7.969 -4.942 0.059 +ATOM 171 CB ASP A 89 22.910 8.498 -6.446 0.291 +ATOM 172 CA ILE A 90 21.390 4.690 -4.867 0.016 +ATOM 173 CB ILE A 90 21.517 3.630 -3.465 0.063 +ATOM 174 CA ASP A 91 19.225 4.433 -8.070 0.079 +ATOM 175 CB ASP A 91 19.997 3.674 -9.270 0.080 +ATOM 176 CA ALA A 92 15.849 2.642 -8.469 0.025 +ATOM 177 CB ALA A 92 15.323 2.819 -8.970 0.046 +ATOM 178 CA ASP A 93 17.728 -0.292 -9.956 0.101 +ATOM 179 CB ASP A 93 17.831 -0.111 -11.612 0.106 +ATOM 180 CA GLY A 94 19.600 -0.551 -6.594 0.047 +ATOM 181 CA ILE A 95 23.018 0.512 -8.042 0.019 +ATOM 182 CB ILE A 95 23.197 0.235 -9.804 0.055 +ATOM 183 CA LEU A 96 25.260 2.546 -5.589 0.099 +ATOM 184 CB LEU A 96 26.105 2.832 -3.866 0.065 +ATOM 185 CA HIS A 97 26.855 5.376 -7.749 0.346 +ATOM 186 CB HIS A 97 25.641 5.097 -9.431 0.272 +ATOM 187 CA VAL A 98 29.827 6.738 -5.366 0.427 +ATOM 188 CB VAL A 98 30.478 6.773 -3.996 0.671 +ATOM 189 CA SER A 99 31.437 10.143 -6.334 0.721 +ATOM 190 CB SER A 99 30.777 10.930 -6.793 1.658 +ATOM 191 CA ALA A 100 34.395 12.437 -5.066 2.236 +ATOM 192 CB ALA A 100 35.206 13.284 -5.940 5.337 +ATOM 193 CA LYS A 101 34.552 16.406 -6.225 3.342 +ATOM 194 CB LYS A 101 32.753 17.378 -7.795 0.291 +ATOM 195 CA ASP A 102 37.143 19.457 -7.088 9.497 +ATOM 196 CB ASP A 102 38.027 21.581 -7.876 27.808 +ATOM 197 CA LYS A 103 34.845 22.977 -5.108 3.658 +ATOM 198 CB LYS A 103 32.996 21.967 -3.416 0.045 +ATOM 199 CA ASN A 104 38.707 23.734 -6.184 0.397 +ATOM 200 CB ASN A 104 40.367 24.282 -6.248 0.409 +ATOM 201 CA SER A 105 39.734 22.030 -9.609 1.041 +ATOM 202 CB SER A 105 40.388 21.055 -9.455 5.075 +ATOM 203 CA GLY A 106 36.248 20.401 -10.290 0.279 +ATOM 204 CA LYS A 107 38.356 17.024 -10.829 0.031 +ATOM 205 CB LYS A 107 40.829 17.066 -11.402 0.549 +ATOM 206 CA GLU A 108 35.398 14.156 -10.073 0.168 +ATOM 207 CB GLU A 108 33.225 13.708 -10.273 0.384 +ATOM 208 CA GLN A 109 36.290 10.308 -9.565 0.208 +ATOM 209 CB GLN A 109 38.237 9.705 -10.524 0.003 +ATOM 210 CA LYS A 110 33.286 7.759 -9.617 0.277 +ATOM 211 CB LYS A 110 31.258 8.549 -10.832 0.111 +ATOM 212 CA ILE A 111 33.039 3.984 -8.411 0.023 +ATOM 213 CB ILE A 111 33.678 3.285 -6.987 0.490 +ATOM 214 CA THR A 112 29.759 2.076 -9.165 0.079 +ATOM 215 CB THR A 112 29.149 2.410 -10.373 0.009 +ATOM 216 CA ILE A 113 28.712 -0.752 -7.287 0.128 +ATOM 217 CB ILE A 113 29.398 -0.499 -5.755 0.701 +ATOM 218 CA LYS A 114 26.240 -3.641 -8.529 0.146 +ATOM 219 CB LYS A 114 27.358 -5.551 -9.680 0.139 +ATOM 220 CA ALA A 115 23.135 -3.927 -6.310 0.055 +ATOM 221 CB ALA A 115 22.403 -3.936 -6.576 0.039 +ATOM 222 CA SER A 116 24.185 -7.548 -5.766 0.022 +ATOM 223 CB SER A 116 24.438 -8.106 -6.692 0.017 +ATOM 224 CA SER A 117 27.457 -6.411 -4.140 0.001 +ATOM 225 CB SER A 117 28.057 -5.866 -4.848 0.012 +ATOM 226 CA GLY A 118 27.930 -6.199 -0.340 0.061 +ATOM 227 CA LEU A 119 26.753 -8.635 2.457 0.223 +ATOM 228 CB LEU A 119 27.733 -8.211 4.059 0.056 +ATOM 229 CA ASN A 120 24.345 -11.618 1.707 2.202 +ATOM 230 CB ASN A 120 24.889 -13.017 2.160 0.083 +ATOM 231 CA GLU A 121 21.908 -11.027 4.481 1.964 +ATOM 232 CB GLU A 121 19.963 -12.343 3.603 1.255 +ATOM 233 CA ASP A 122 22.547 -14.154 6.567 0.203 +ATOM 234 CB ASP A 122 22.213 -15.752 6.360 0.102 +ATOM 235 CA GLU A 123 25.758 -11.825 6.450 0.547 +ATOM 236 CB GLU A 123 27.182 -12.267 4.746 0.403 +ATOM 237 CA ILE A 124 23.522 -8.677 7.086 1.766 +ATOM 238 CB ILE A 124 22.324 -8.335 5.885 0.397 +ATOM 239 CA GLN A 125 22.501 -9.491 10.537 2.208 +ATOM 240 CB GLN A 125 21.225 -11.593 10.192 1.467 +ATOM 241 CA LYS A 126 25.678 -11.420 11.624 0.392 +ATOM 242 CB LYS A 126 28.105 -12.166 11.506 0.232 +ATOM 243 CA MET A 127 25.735 -7.546 10.742 0.171 +ATOM 244 CB MET A 127 28.340 -7.047 10.445 4.169 +ATOM 245 CA VAL A 128 23.308 -6.251 13.593 0.260 +ATOM 246 CB VAL A 128 22.120 -6.135 12.945 0.097 +ATOM 247 CA ARG A 129 24.200 -9.581 15.454 0.769 +ATOM 248 CB ARG A 129 23.501 -12.283 14.274 0.265 +ATOM 249 CA ASP A 130 27.902 -8.334 16.089 0.541 +ATOM 250 CB ASP A 130 28.907 -9.457 15.263 0.174 +ATOM 251 CA ALA A 131 27.217 -4.604 15.908 1.520 +ATOM 252 CB ALA A 131 26.880 -4.105 15.577 0.148 +ATOM 253 CA GLU A 132 25.975 -4.224 19.416 1.933 +ATOM 254 CB GLU A 132 23.798 -5.429 19.087 1.386 +ATOM 255 CA ALA A 133 27.318 -7.459 20.741 0.133 +ATOM 256 CB ALA A 133 27.552 -8.045 20.498 0.034 +ATOM 257 CA ASN A 134 30.264 -4.966 20.360 0.571 +ATOM 258 CB ASN A 134 31.197 -6.034 19.543 0.101 +ATOM 259 CA ALA A 135 28.163 -1.874 21.168 1.351 +ATOM 260 CB ALA A 135 27.531 -1.639 21.427 0.144 +ATOM 261 CA GLU A 136 30.566 0.142 23.230 2.018 +ATOM 262 CB GLU A 136 30.578 -1.333 25.229 1.344 +ATOM 263 CA ALA A 137 33.792 -1.738 22.424 0.054 +ATOM 264 CB ALA A 137 33.960 -2.333 22.151 0.034 +ATOM 265 CA ASP A 138 32.651 0.535 19.490 0.496 +ATOM 266 CB ASP A 138 32.015 -0.389 18.132 0.364 +ATOM 267 CA ARG A 139 31.582 3.526 22.185 0.076 +ATOM 268 CB ARG A 139 29.570 5.031 24.097 0.626 +ATOM 269 CA LYS A 140 35.370 3.045 23.304 0.435 +ATOM 270 CB LYS A 140 35.563 2.258 25.826 0.237 +ATOM 271 CA PHE A 141 36.876 2.758 19.485 1.502 +ATOM 272 CB PHE A 141 37.516 2.817 17.182 0.606 +ATOM 273 CA GLU A 142 36.169 6.241 18.774 1.778 +ATOM 274 CB GLU A 142 33.671 6.259 18.732 1.422 +ATOM 275 CA GLU A 143 35.926 7.890 22.250 0.373 +ATOM 276 CB GLU A 143 35.629 7.321 24.297 0.168 +ATOM 277 CA LEU A 144 39.625 6.965 21.219 0.107 +ATOM 278 CB LEU A 144 41.075 5.628 21.180 0.105 +ATOM 279 CA VAL A 145 39.462 8.401 17.706 0.091 +ATOM 280 CB VAL A 145 39.221 7.721 16.515 0.022 +ATOM 281 CA GLN A 146 37.848 11.642 18.917 0.416 +ATOM 282 CB GLN A 146 36.124 13.003 19.501 0.098 +ATOM 283 CA THR A 147 40.546 11.704 21.490 3.658 +ATOM 284 CB THR A 147 40.913 11.306 22.693 0.115 +ATOM 285 CA ARG A 148 43.590 12.731 19.707 4.756 +ATOM 286 CB ARG A 148 43.636 10.059 18.180 1.691 +ATOM 287 CA ASN A 149 41.908 13.318 16.103 0.311 +ATOM 288 CB ASN A 149 41.063 12.458 15.020 0.166 +ATOM 289 CA GLN A 150 41.495 16.058 19.036 0.268 +ATOM 290 CB GLN A 150 39.707 16.092 20.370 0.494 +ATOM 291 CA GLY A 151 45.367 15.767 19.724 0.509 +ATOM 292 CA ASP A 152 46.430 15.774 16.004 0.338 +ATOM 293 CB ASP A 152 46.449 15.248 14.398 0.129 +ATOM 294 CA HIS A 153 44.578 19.336 15.778 0.074 +ATOM 295 CB HIS A 153 43.247 21.010 15.951 0.354 +ATOM 296 CA LEU A 154 46.517 20.352 18.935 0.111 +ATOM 297 CB LEU A 154 46.128 20.468 20.814 0.053 +ATOM 298 CA LEU A 155 49.899 19.100 17.506 0.393 +ATOM 299 CB LEU A 155 51.078 17.658 17.130 0.186 +ATOM 300 CA HIS A 156 49.331 20.536 13.804 0.188 +ATOM 301 CB HIS A 156 48.807 20.552 11.719 0.460 +ATOM 302 CA SER A 157 47.849 23.781 15.214 0.098 +ATOM 303 CB SER A 157 46.806 23.915 15.424 0.013 +ATOM 304 CA THR A 158 50.577 24.290 17.843 1.163 +ATOM 305 CB THR A 158 50.854 24.508 19.241 1.175 +ATOM 306 CA ARG A 159 53.488 22.958 15.537 3.158 +ATOM 307 CB ARG A 159 54.533 20.127 15.447 0.442 +ATOM 308 CA LYS A 160 53.513 26.484 13.744 2.435 +ATOM 309 CB LYS A 160 50.878 26.317 12.548 1.363 +ATOM 310 CA GLN A 161 51.141 28.745 16.029 1.229 +ATOM 311 CB GLN A 161 49.239 28.376 17.003 0.243 +ATOM 312 CA VAL A 162 54.814 28.290 17.231 1.792 +ATOM 313 CB VAL A 162 55.719 27.323 17.814 0.290 +ATOM 314 CA GLU A 163 56.991 29.679 14.789 4.902 +ATOM 315 CB GLU A 163 56.290 28.591 12.694 1.516 +ATOM 316 CA GLU A 164 55.323 32.347 13.213 1.345 +ATOM 317 CB GLU A 164 52.912 32.206 13.155 1.788 +ATOM 318 CA ALA A 165 55.091 33.479 16.839 0.040 +ATOM 319 CB ALA A 165 55.054 33.122 17.440 0.026 +ATOM 320 CA GLY A 166 58.909 33.183 16.188 0.109 +ATOM 321 CA ASP A 167 61.003 35.565 18.375 0.172 +ATOM 322 CB ASP A 167 62.353 36.050 17.473 0.181 +ATOM 323 CA LYS A 168 57.428 36.716 19.732 0.174 +ATOM 324 CB LYS A 168 55.650 37.778 18.273 0.661 +ATOM 325 CA LEU A 169 57.722 33.435 22.057 0.046 +ATOM 326 CB LEU A 169 57.087 31.585 22.009 0.469 +ATOM 327 CA PRO A 170 59.993 33.381 25.118 0.028 +ATOM 328 CB PRO A 170 58.853 33.902 25.589 0.013 +ATOM 329 CA ALA A 171 62.722 30.736 25.225 0.053 +ATOM 330 CB ALA A 171 63.461 30.858 25.306 0.007 +ATOM 331 CA ASP A 172 61.517 29.247 28.542 0.081 +ATOM 332 CB ASP A 172 62.099 30.099 29.847 0.169 +ATOM 333 CA ASP A 173 57.987 28.938 26.894 0.132 +ATOM 334 CB ASP A 173 57.050 30.295 27.422 0.200 +ATOM 335 CA LYS A 174 59.339 27.425 23.406 0.040 +ATOM 336 CB LYS A 174 60.475 27.444 21.094 0.294 +ATOM 337 CA THR A 175 61.330 24.791 25.394 0.330 +ATOM 338 CB THR A 175 62.527 24.885 26.059 0.010 +ATOM 339 CA ALA A 176 58.163 23.598 27.272 0.359 +ATOM 340 CB ALA A 176 58.046 23.956 27.958 0.032 +ATOM 341 CA ILE A 177 55.800 23.154 24.268 0.315 +ATOM 342 CB ILE A 177 55.860 25.009 24.561 3.041 +ATOM 343 CA GLU A 178 58.537 21.960 21.949 0.224 +ATOM 344 CB GLU A 178 59.632 23.131 20.429 0.262 +ATOM 345 CA SER A 179 58.940 19.149 24.700 0.113 +ATOM 346 CB SER A 179 59.720 19.317 25.518 0.135 +ATOM 347 CA ALA A 180 55.202 18.623 25.162 0.009 +ATOM 348 CB ALA A 180 54.781 19.143 25.489 0.103 +ATOM 349 CA LEU A 181 54.699 18.655 21.368 0.034 +ATOM 350 CB LEU A 181 54.378 20.318 20.431 0.036 +ATOM 351 CA THR A 182 57.241 15.762 21.078 0.045 +ATOM 352 CB THR A 182 58.628 15.679 21.047 0.018 +ATOM 353 CA ALA A 183 55.555 13.844 23.890 0.081 +ATOM 354 CB ALA A 183 55.546 14.103 24.571 0.012 +ATOM 355 CA LEU A 184 52.116 14.402 22.263 0.168 +ATOM 356 CB LEU A 184 50.574 15.506 21.878 0.076 +ATOM 357 CA GLU A 185 53.479 13.237 18.753 0.064 +ATOM 358 CB GLU A 185 54.604 13.714 16.889 0.335 +ATOM 359 CA THR A 186 54.573 9.999 20.584 0.035 +ATOM 360 CB THR A 186 55.720 9.710 21.367 0.038 +ATOM 361 CA ALA A 187 51.282 9.463 22.420 0.022 +ATOM 362 CB ALA A 187 51.049 9.933 22.916 0.000 +ATOM 363 CA LEU A 188 49.323 9.896 19.186 0.111 +ATOM 364 CB LEU A 188 48.814 11.738 18.733 0.063 +ATOM 365 CA LYS A 189 51.452 6.965 17.822 0.136 +ATOM 366 CB LYS A 189 53.610 7.739 16.709 0.224 +ATOM 367 CA GLY A 190 49.731 4.615 20.480 0.031 +ATOM 368 CA GLU A 191 46.298 3.406 21.776 0.171 +ATOM 369 CB GLU A 191 45.874 2.172 19.864 0.027 +ATOM 370 CA ASP A 192 46.344 4.838 25.442 0.226 +ATOM 371 CB ASP A 192 47.028 4.836 26.972 0.158 +ATOM 372 CA LYS A 193 43.203 7.392 25.533 0.106 +ATOM 373 CB LYS A 193 40.779 8.092 25.814 0.486 +ATOM 374 CA ALA A 194 44.660 8.559 28.910 0.103 +ATOM 375 CB ALA A 194 44.622 8.164 29.521 0.015 +ATOM 376 CA ALA A 195 48.234 9.029 27.675 0.059 +ATOM 377 CB ALA A 195 48.657 8.465 27.468 0.027 +ATOM 378 CA ILE A 196 47.014 11.177 24.755 0.197 +ATOM 379 CB ILE A 196 46.414 10.249 23.336 0.248 +ATOM 380 CA GLU A 197 44.603 13.000 27.129 0.710 +ATOM 381 CB GLU A 197 42.602 12.165 27.603 0.302 +ATOM 382 CA ALA A 198 47.626 13.378 29.554 0.267 +ATOM 383 CB ALA A 198 48.156 12.962 29.807 0.077 +ATOM 384 CA LYS A 199 50.151 15.375 27.406 0.323 +ATOM 385 CB LYS A 199 52.044 13.184 27.113 0.222 +ATOM 386 CA MET A 200 47.196 17.420 25.379 0.392 +ATOM 387 CB MET A 200 45.347 16.573 24.047 0.295 +ATOM 388 CA GLN A 201 46.897 18.365 29.302 0.272 +ATOM 389 CB GLN A 201 46.254 17.724 31.462 0.610 +ATOM 390 CA GLU A 202 50.889 18.983 29.437 0.075 +ATOM 391 CB GLU A 202 53.006 18.185 29.392 0.374 +ATOM 392 CA LEU A 203 50.559 21.189 26.276 0.058 +ATOM 393 CB LEU A 203 50.471 20.778 24.408 0.587 +ATOM 394 CA ALA A 204 47.641 23.200 27.596 0.172 +ATOM 395 CB ALA A 204 46.966 22.917 27.713 0.054 +ATOM 396 CA GLN A 205 49.429 23.483 30.999 0.263 +ATOM 397 CB GLN A 205 49.073 21.897 32.472 0.273 +ATOM 398 CA VAL A 206 52.511 25.182 29.146 0.283 +ATOM 399 CB VAL A 206 53.471 24.128 29.039 0.091 +ATOM 400 CA SER A 207 51.152 27.016 26.053 0.211 +ATOM 401 CB SER A 207 51.006 26.177 25.276 0.160 +ATOM 402 CA GLN A 208 49.498 29.943 28.146 0.070 +ATOM 403 CB GLN A 208 48.619 30.540 30.136 0.412 +ATOM 404 CA LYS A 209 51.953 32.495 26.413 0.022 +ATOM 405 CB LYS A 209 53.429 34.632 26.278 0.027 +ATOM 406 CA LEU A 210 51.825 31.058 22.868 0.075 +ATOM 407 CB LEU A 210 51.743 29.970 21.243 1.079 +ATOM 408 CA MET A 211 48.068 31.319 23.013 0.205 +ATOM 409 CB MET A 211 47.532 29.195 22.956 0.015 +ATOM 410 CA GLU A 212 48.351 34.943 24.191 0.166 +ATOM 411 CB GLU A 212 49.635 36.430 25.201 0.094 +ATOM 412 CA ILE A 213 50.563 35.572 21.164 0.011 +ATOM 413 CB ILE A 213 52.270 35.409 21.252 0.026 +ATOM 414 CA ALA A 214 48.628 33.505 18.647 0.054 +ATOM 415 CB ALA A 214 48.628 32.769 18.636 0.012 +ATOM 416 CA GLN A 215 45.313 35.071 19.713 0.013 +ATOM 417 CB GLN A 215 43.981 36.248 21.060 0.014 +TER +ATOM 418 CA ASN B 1 35.150 19.019 9.440 0.129 +ATOM 419 CB ASN B 1 35.289 20.689 9.751 0.315 +ATOM 420 CA ARG B 2 36.001 15.100 8.924 0.157 +ATOM 421 CB ARG B 2 35.135 13.112 11.093 0.332 +ATOM 422 CA LEU B 3 39.439 14.668 6.990 1.787 +ATOM 423 CB LEU B 3 40.507 15.732 8.135 0.037 +ATOM 424 CA LEU B 4 40.215 10.654 6.107 2.323 +ATOM 425 CB LEU B 4 37.803 10.515 6.602 20.211 +ATOM 426 CA LEU B 5 43.830 10.046 4.223 0.128 +ATOM 427 CB LEU B 5 44.245 8.973 5.895 0.193 +ATOM 428 CA THR B 6 45.938 9.156 1.007 0.021 +ATOM 429 CB THR B 6 46.804 10.164 0.684 0.018 +ATOM 430 CA GLY B 7 46.457 5.525 0.342 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.70 ENERGY 7.39199E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 GLN 150 ARG 159 1 9 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 LYS 199 1 6 +HELIX 6 H6 MET 200 GLN 208 1 8 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 ILE 95 ALA 100 0 +SHEET 2 B6 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.039 +ATOM 2 CB VAL A 1 2.061 0.476 -0.638 0.030 +ATOM 3 CA LEU A 2 2.767 -3.681 0.000 0.457 +ATOM 4 CB LEU A 2 2.193 -5.383 -0.361 0.019 +ATOM 5 CA LEU A 3 6.332 -2.724 1.151 0.706 +ATOM 6 CB LEU A 3 7.239 -4.424 -0.527 0.619 +ATOM 7 CA LEU A 4 9.707 -0.969 0.392 0.052 +ATOM 8 CB LEU A 4 9.182 0.402 1.596 0.075 +ATOM 9 CA ASP A 5 13.102 -1.271 -1.427 0.028 +ATOM 10 CB ASP A 5 12.784 -1.357 -3.030 0.095 +ATOM 11 CA VAL A 6 15.378 -0.475 1.635 0.076 +ATOM 12 CB VAL A 6 14.591 -0.747 2.764 0.031 +ATOM 13 CA THR A 7 19.152 -0.399 2.514 0.006 +ATOM 14 CB THR A 7 19.709 0.844 2.433 0.006 +ATOM 15 CA PRO A 8 19.778 -3.199 5.063 0.021 +ATOM 16 CB PRO A 8 20.196 -3.640 3.892 0.092 +ATOM 17 CA LEU A 9 23.049 -1.751 6.430 0.054 +ATOM 18 CB LEU A 9 23.986 -3.333 6.883 0.067 +ATOM 19 CA SER A 10 24.663 1.747 6.561 0.116 +ATOM 20 CB SER A 10 24.583 2.190 7.615 0.126 +ATOM 21 CA LEU A 11 26.667 2.879 3.612 1.416 +ATOM 22 CB LEU A 11 25.802 2.106 2.093 0.069 +ATOM 23 CA GLY A 12 29.557 5.251 4.225 2.685 +ATOM 24 CA ILE A 13 33.442 4.359 3.442 3.813 +ATOM 25 CB ILE A 13 33.096 7.171 4.650 3.837 +ATOM 26 CA GLU A 14 36.122 5.519 5.135 2.768 +ATOM 27 CB GLU A 14 38.309 4.386 6.046 1.197 +ATOM 28 CA THR A 15 37.998 8.242 8.421 4.434 +ATOM 29 CB THR A 15 38.449 9.232 10.275 32.804 +ATOM 30 CA MET A 16 41.292 10.090 9.429 2.263 +ATOM 31 CB MET A 16 42.109 11.740 10.162 0.317 +ATOM 32 CA GLY A 17 41.230 7.619 12.326 0.113 +ATOM 33 CA GLY A 18 40.030 4.443 10.667 0.094 +ATOM 34 CA VAL A 19 36.273 5.295 11.404 0.155 +ATOM 35 CB VAL A 19 35.828 6.408 12.105 0.027 +ATOM 36 CA MET A 20 33.210 4.241 9.135 0.428 +ATOM 37 CB MET A 20 31.536 3.286 8.386 0.270 +ATOM 38 CA THR A 21 31.403 7.797 8.611 0.418 +ATOM 39 CB THR A 21 30.871 9.198 8.749 19.130 +ATOM 40 CA THR A 22 28.035 7.154 7.329 0.038 +ATOM 41 CB THR A 22 26.966 6.493 7.987 0.037 +ATOM 42 CA LEU A 23 26.510 8.807 4.183 0.020 +ATOM 43 CB LEU A 23 28.047 9.513 3.119 0.020 +ATOM 44 CA ILE A 24 23.402 6.665 3.749 0.182 +ATOM 45 CB ILE A 24 22.888 6.526 2.092 0.066 +ATOM 46 CA ALA A 25 21.748 5.242 7.010 0.154 +ATOM 47 CB ALA A 25 21.372 5.765 7.468 0.039 +ATOM 48 CA LYS A 26 20.387 1.688 8.063 0.088 +ATOM 49 CB LYS A 26 19.957 0.020 9.735 0.233 +ATOM 50 CA ASN A 27 16.848 1.080 6.697 0.056 +ATOM 51 CB ASN A 27 16.493 0.107 7.932 0.106 +ATOM 52 CA THR A 28 16.891 4.014 4.120 0.367 +ATOM 53 CB THR A 28 17.699 5.118 4.057 0.128 +ATOM 54 CA THR A 29 14.208 3.693 1.578 0.075 +ATOM 55 CB THR A 29 13.003 4.101 1.656 0.084 +ATOM 56 CA ILE A 30 15.915 3.283 -2.114 0.061 +ATOM 57 CB ILE A 30 17.003 2.198 -2.465 0.055 +ATOM 58 CA PRO A 31 16.397 6.252 -5.040 0.383 +ATOM 59 CB PRO A 31 15.215 5.982 -5.650 0.040 +ATOM 60 CA THR A 32 18.428 8.184 -2.394 0.410 +ATOM 61 CB THR A 32 18.629 7.651 -1.112 0.138 +ATOM 62 CA LYS A 33 21.131 10.923 -3.263 0.025 +ATOM 63 CB LYS A 33 21.854 12.331 -5.088 0.564 +ATOM 64 CA HIS A 34 22.865 11.795 0.293 0.257 +ATOM 65 CB HIS A 34 21.538 11.031 1.597 0.459 +ATOM 66 CA SER A 35 26.216 14.101 0.059 0.529 +ATOM 67 CB SER A 35 26.120 14.567 -1.012 0.154 +ATOM 68 CA GLN A 36 28.990 15.137 2.710 1.874 +ATOM 69 CB GLN A 36 29.350 14.599 4.790 0.382 +ATOM 70 CA VAL A 37 31.849 17.653 3.066 5.248 +ATOM 71 CB VAL A 37 32.148 18.883 1.820 1.079 +ATOM 72 CA PHE A 38 35.150 15.685 4.086 1.298 +ATOM 73 CB PHE A 38 33.999 13.906 3.973 0.495 +ATOM 74 CA SER A 39 38.736 17.538 3.201 0.345 +ATOM 75 CB SER A 39 39.278 18.532 3.500 0.219 +ATOM 76 CA THR A 40 42.607 16.513 3.399 0.130 +ATOM 77 CB THR A 40 43.481 16.974 2.467 0.157 +ATOM 78 CA ALA A 41 44.245 14.849 6.339 1.064 +ATOM 79 CB ALA A 41 44.351 14.248 6.631 0.217 +ATOM 80 CA GLU A 42 46.856 17.611 5.986 1.006 +ATOM 81 CB GLU A 42 48.642 15.509 5.170 0.821 +ATOM 82 CA ASP A 43 49.649 19.737 4.177 0.141 +ATOM 83 CB ASP A 43 49.830 20.764 5.489 0.227 +ATOM 84 CA ASN A 44 50.000 19.432 0.318 1.791 +ATOM 85 CB ASN A 44 51.398 19.728 -0.598 0.398 +ATOM 86 CA GLN A 45 47.797 16.080 0.372 1.995 +ATOM 87 CB GLN A 45 46.493 14.684 1.416 4.132 +ATOM 88 CA SER A 46 47.939 15.806 -3.523 1.288 +ATOM 89 CB SER A 46 48.532 15.104 -4.172 0.120 +ATOM 90 CA ALA A 47 44.925 13.174 -3.848 1.074 +ATOM 91 CB ALA A 47 45.269 13.015 -3.949 3.244 +ATOM 92 CA VAL A 48 44.850 8.963 -2.981 1.129 +ATOM 93 CB VAL A 48 43.310 11.109 -2.924 29.110 +ATOM 94 CA SER A 49 41.617 8.337 -1.029 2.226 +ATOM 95 CB SER A 49 42.131 7.437 -0.852 0.338 +ATOM 96 CA ILE A 50 37.946 6.481 -0.377 1.451 +ATOM 97 CB ILE A 50 37.162 7.472 -1.809 1.104 +ATOM 98 CA HIS A 51 37.204 2.999 0.930 1.991 +ATOM 99 CB HIS A 51 37.718 1.542 2.075 0.128 +ATOM 100 CA VAL A 52 33.474 2.215 0.335 2.160 +ATOM 101 CB VAL A 52 32.730 2.999 -0.622 0.167 +ATOM 102 CA LEU A 53 31.894 0.541 3.578 0.464 +ATOM 103 CB LEU A 53 33.390 1.208 4.626 0.337 +ATOM 104 CA GLN A 54 28.745 -1.568 3.815 0.795 +ATOM 105 CB GLN A 54 27.266 -2.874 3.116 0.350 +ATOM 106 CA GLY A 55 26.905 -0.291 7.471 0.666 +ATOM 107 CA GLU A 56 27.211 -1.011 11.268 0.030 +ATOM 108 CB GLU A 56 24.967 -0.630 11.060 0.010 +ATOM 109 CA ARG A 57 30.558 -0.820 13.109 0.126 +ATOM 110 CB ARG A 57 31.453 -3.282 14.514 0.004 +ATOM 111 CA LYS A 58 32.518 2.287 13.857 0.219 +ATOM 112 CB LYS A 58 30.384 3.057 15.307 0.004 +ATOM 113 CA ARG A 59 36.070 0.622 13.249 0.322 +ATOM 114 CB ARG A 59 38.147 -0.543 15.047 0.212 +ATOM 115 CA ALA A 60 35.946 0.924 9.350 0.130 +ATOM 116 CB ALA A 60 36.488 1.414 9.064 0.379 +ATOM 117 CA ALA A 61 37.891 -2.281 9.216 0.018 +ATOM 118 CB ALA A 61 38.471 -2.406 9.625 0.009 +ATOM 119 CA ASP A 62 35.037 -4.037 11.083 0.010 +ATOM 120 CB ASP A 62 35.488 -4.011 12.665 0.128 +ATOM 121 CA ASN A 63 32.599 -3.052 8.129 0.034 +ATOM 122 CB ASN A 63 31.994 -1.690 8.782 0.136 +ATOM 123 CA LYS A 64 32.178 -4.742 4.532 0.042 +ATOM 124 CB LYS A 64 31.688 -6.378 2.617 0.045 +ATOM 125 CA SER A 65 34.557 -3.040 2.087 0.006 +ATOM 126 CB SER A 65 35.572 -2.990 1.728 0.014 +ATOM 127 CA LEU A 66 32.473 -2.492 -1.061 0.078 +ATOM 128 CB LEU A 66 30.669 -2.367 -0.505 0.327 +ATOM 129 CA GLY A 67 35.752 -1.238 -2.845 0.147 +ATOM 130 CA GLN A 68 38.414 1.749 -2.995 0.104 +ATOM 131 CB GLN A 68 40.132 1.644 -1.907 0.241 +ATOM 132 CA PHE A 69 38.620 4.963 -5.553 0.257 +ATOM 133 CB PHE A 69 36.894 5.999 -6.006 1.008 +ATOM 134 CA ASN A 70 41.635 7.588 -5.638 0.064 +ATOM 135 CB ASN A 70 42.999 6.909 -5.183 0.113 +ATOM 136 CA LEU A 71 40.732 11.291 -6.502 0.177 +ATOM 137 CB LEU A 71 39.612 12.906 -6.544 0.347 +ATOM 138 CA ASP A 72 44.073 12.872 -7.680 0.043 +ATOM 139 CB ASP A 72 44.834 12.308 -8.936 0.094 +ATOM 140 CA GLY A 73 45.035 16.426 -8.680 0.804 +ATOM 141 CA ILE A 74 44.423 18.291 -5.542 0.804 +ATOM 142 CB ILE A 74 45.124 17.673 -3.547 9.986 +ATOM 143 CA ASN A 75 46.188 21.626 -5.700 0.072 +ATOM 144 CB ASN A 75 45.689 22.381 -7.033 0.159 +ATOM 145 CA PRO A 76 48.699 22.467 -2.880 0.053 +ATOM 146 CB PRO A 76 49.385 22.900 -3.890 0.008 +ATOM 147 CA ALA A 77 46.797 23.744 0.200 0.084 +ATOM 148 CB ALA A 77 46.074 23.689 0.051 0.002 +ATOM 149 CA PRO A 78 46.792 23.500 4.059 0.322 +ATOM 150 CB PRO A 78 46.643 24.906 3.912 0.108 +ATOM 151 CA ARG A 79 45.332 20.397 6.104 0.285 +ATOM 152 CB ARG A 79 45.143 19.258 8.777 0.268 +ATOM 153 CA GLY A 80 41.559 20.782 5.969 0.014 +ATOM 154 CA MET A 81 41.059 23.427 3.293 0.439 +ATOM 155 CB MET A 81 41.847 25.371 3.773 0.014 +ATOM 156 CA PRO A 82 40.260 21.332 0.081 1.587 +ATOM 157 CB PRO A 82 41.546 21.083 0.341 0.141 +ATOM 158 CA GLN A 83 36.012 20.196 -0.381 10.244 +ATOM 159 CB GLN A 83 35.491 22.602 -0.429 0.824 +ATOM 160 CA ILE A 84 35.223 17.488 -0.955 16.535 +ATOM 161 CB ILE A 84 38.267 16.521 -2.783 5.572 +ATOM 162 CA GLU A 85 31.800 17.037 -3.141 4.846 +ATOM 163 CB GLU A 85 30.242 17.545 -3.402 0.161 +ATOM 164 CA VAL A 86 30.693 13.809 -1.514 3.833 +ATOM 165 CB VAL A 86 30.455 12.266 -2.984 2.842 +ATOM 166 CA THR A 87 27.310 11.545 -2.750 2.615 +ATOM 167 CB THR A 87 27.270 12.609 -4.018 0.680 +ATOM 168 CA PHE A 88 26.549 8.033 -2.173 0.363 +ATOM 169 CB PHE A 88 27.929 6.996 -0.806 0.615 +ATOM 170 CA ASP A 89 23.619 7.950 -5.028 0.135 +ATOM 171 CB ASP A 89 22.888 8.438 -6.549 0.389 +ATOM 172 CA ILE A 90 21.325 4.688 -4.977 0.012 +ATOM 173 CB ILE A 90 21.468 3.646 -3.564 0.082 +ATOM 174 CA ASP A 91 19.201 4.346 -8.158 0.061 +ATOM 175 CB ASP A 91 19.934 3.593 -9.323 0.064 +ATOM 176 CA ALA A 92 15.815 2.563 -8.543 0.028 +ATOM 177 CB ALA A 92 15.284 2.728 -9.020 0.042 +ATOM 178 CA ASP A 93 17.680 -0.373 -9.977 0.088 +ATOM 179 CB ASP A 93 17.777 -0.238 -11.600 0.091 +ATOM 180 CA GLY A 94 19.548 -0.604 -6.663 0.046 +ATOM 181 CA ILE A 95 22.975 0.474 -8.050 0.017 +ATOM 182 CB ILE A 95 23.144 0.142 -9.804 0.065 +ATOM 183 CA LEU A 96 25.212 2.505 -5.660 0.050 +ATOM 184 CB LEU A 96 26.046 2.826 -3.957 0.079 +ATOM 185 CA HIS A 97 26.772 5.306 -7.885 0.242 +ATOM 186 CB HIS A 97 25.622 5.007 -9.488 0.289 +ATOM 187 CA VAL A 98 29.736 6.688 -5.534 0.735 +ATOM 188 CB VAL A 98 30.428 6.853 -4.145 1.010 +ATOM 189 CA SER A 99 31.405 10.061 -6.611 2.113 +ATOM 190 CB SER A 99 30.762 10.892 -7.164 4.781 +ATOM 191 CA ALA A 100 34.416 12.530 -5.380 2.882 +ATOM 192 CB ALA A 100 35.050 13.318 -6.333 3.925 +ATOM 193 CA LYS A 101 34.524 16.544 -6.456 4.047 +ATOM 194 CB LYS A 101 32.747 17.308 -8.049 0.323 +ATOM 195 CA ASP A 102 36.989 19.553 -7.610 9.092 +ATOM 196 CB ASP A 102 37.680 21.857 -8.470 25.376 +ATOM 197 CA LYS A 103 34.712 23.332 -5.504 1.634 +ATOM 198 CB LYS A 103 32.957 21.972 -3.767 0.070 +ATOM 199 CA ASN A 104 38.617 23.606 -6.504 0.192 +ATOM 200 CB ASN A 104 40.259 24.208 -6.620 0.427 +ATOM 201 CA SER A 105 39.760 21.965 -10.106 1.165 +ATOM 202 CB SER A 105 40.452 20.960 -9.982 4.478 +ATOM 203 CA GLY A 106 36.249 20.238 -10.641 0.340 +ATOM 204 CA LYS A 107 38.294 16.869 -11.097 0.023 +ATOM 205 CB LYS A 107 40.701 16.936 -11.666 0.665 +ATOM 206 CA GLU A 108 35.349 14.109 -10.349 0.169 +ATOM 207 CB GLU A 108 33.233 13.628 -10.506 0.451 +ATOM 208 CA GLN A 109 36.192 10.228 -9.723 0.188 +ATOM 209 CB GLN A 109 38.183 9.599 -10.687 0.005 +ATOM 210 CA LYS A 110 33.205 7.660 -9.824 0.267 +ATOM 211 CB LYS A 110 31.232 8.422 -10.971 0.104 +ATOM 212 CA ILE A 111 32.976 3.932 -8.519 0.161 +ATOM 213 CB ILE A 111 33.621 3.301 -7.054 0.462 +ATOM 214 CA THR A 112 29.724 2.014 -9.222 0.099 +ATOM 215 CB THR A 112 29.104 2.309 -10.424 0.016 +ATOM 216 CA ILE A 113 28.616 -0.828 -7.346 0.151 +ATOM 217 CB ILE A 113 29.315 -0.575 -5.833 0.681 +ATOM 218 CA LYS A 114 26.211 -3.741 -8.500 0.108 +ATOM 219 CB LYS A 114 27.294 -5.616 -9.593 0.142 +ATOM 220 CA ALA A 115 23.108 -3.986 -6.294 0.051 +ATOM 221 CB ALA A 115 22.370 -3.989 -6.535 0.053 +ATOM 222 CA SER A 116 24.140 -7.567 -5.683 0.011 +ATOM 223 CB SER A 116 24.383 -8.147 -6.580 0.010 +ATOM 224 CA SER A 117 27.400 -6.413 -4.070 0.006 +ATOM 225 CB SER A 117 27.999 -5.890 -4.777 0.003 +ATOM 226 CA GLY A 118 27.876 -6.158 -0.260 0.069 +ATOM 227 CA LEU A 119 26.671 -8.570 2.579 0.179 +ATOM 228 CB LEU A 119 27.664 -8.100 4.145 0.057 +ATOM 229 CA ASN A 120 24.391 -11.562 1.821 1.585 +ATOM 230 CB ASN A 120 24.848 -12.907 2.323 0.066 +ATOM 231 CA GLU A 121 21.986 -10.760 4.768 1.518 +ATOM 232 CB GLU A 121 19.812 -12.270 3.748 0.996 +ATOM 233 CA ASP A 122 22.559 -14.001 6.732 0.137 +ATOM 234 CB ASP A 122 22.178 -15.572 6.574 0.114 +ATOM 235 CA GLU A 123 25.656 -11.693 6.557 0.445 +ATOM 236 CB GLU A 123 27.079 -12.140 4.948 0.408 +ATOM 237 CA ILE A 124 23.533 -8.508 7.103 1.162 +ATOM 238 CB ILE A 124 22.291 -8.246 5.968 0.378 +ATOM 239 CA GLN A 125 22.561 -9.117 10.776 1.518 +ATOM 240 CB GLN A 125 21.115 -11.484 10.345 1.209 +ATOM 241 CA LYS A 126 25.658 -11.137 11.758 0.448 +ATOM 242 CB LYS A 126 28.012 -11.911 11.659 0.245 +ATOM 243 CA MET A 127 25.708 -7.317 10.753 0.029 +ATOM 244 CB MET A 127 28.394 -6.995 10.562 3.525 +ATOM 245 CA VAL A 128 23.185 -5.991 13.773 0.211 +ATOM 246 CB VAL A 128 22.058 -5.891 13.040 0.062 +ATOM 247 CA ARG A 129 24.185 -9.378 15.485 0.608 +ATOM 248 CB ARG A 129 23.475 -11.968 14.452 0.281 +ATOM 249 CA ASP A 130 27.801 -8.079 16.178 0.472 +ATOM 250 CB ASP A 130 28.818 -9.160 15.401 0.174 +ATOM 251 CA ALA A 131 27.206 -4.339 15.843 1.031 +ATOM 252 CB ALA A 131 26.834 -3.818 15.578 0.134 +ATOM 253 CA GLU A 132 26.072 -3.722 19.556 1.428 +ATOM 254 CB GLU A 132 23.637 -5.114 19.150 1.099 +ATOM 255 CA ALA A 133 27.319 -7.100 20.814 0.115 +ATOM 256 CB ALA A 133 27.513 -7.696 20.591 0.065 +ATOM 257 CA ASN A 134 30.212 -4.631 20.407 0.450 +ATOM 258 CB ASN A 134 31.125 -5.673 19.631 0.080 +ATOM 259 CA ALA A 135 28.084 -1.596 21.109 0.845 +ATOM 260 CB ALA A 135 27.466 -1.292 21.417 0.110 +ATOM 261 CA GLU A 136 30.531 0.755 23.086 1.468 +ATOM 262 CB GLU A 136 30.535 -0.943 25.324 1.097 +ATOM 263 CA ALA A 137 33.728 -1.355 22.360 0.200 +ATOM 264 CB ALA A 137 33.905 -1.954 22.143 0.063 +ATOM 265 CA ASP A 138 32.566 0.946 19.533 0.419 +ATOM 266 CB ASP A 138 31.970 -0.026 18.168 0.449 +ATOM 267 CA ARG A 139 31.512 3.874 22.157 0.102 +ATOM 268 CB ARG A 139 29.572 5.409 23.948 0.750 +ATOM 269 CA LYS A 140 35.297 3.457 23.167 0.403 +ATOM 270 CB LYS A 140 35.503 2.719 25.716 0.323 +ATOM 271 CA PHE A 141 36.818 3.001 19.408 0.856 +ATOM 272 CB PHE A 141 37.451 3.145 17.194 0.680 +ATOM 273 CA GLU A 142 36.335 6.676 18.632 1.307 +ATOM 274 CB GLU A 142 33.511 6.633 18.601 1.154 +ATOM 275 CA GLU A 143 35.901 8.193 22.170 0.295 +ATOM 276 CB GLU A 143 35.586 7.746 24.122 0.152 +ATOM 277 CA LEU A 144 39.542 7.340 21.099 0.129 +ATOM 278 CB LEU A 144 40.994 6.020 21.074 0.117 +ATOM 279 CA VAL A 145 39.378 8.754 17.554 0.091 +ATOM 280 CB VAL A 145 39.175 8.023 16.387 0.020 +ATOM 281 CA GLN A 146 37.784 11.989 18.700 0.357 +ATOM 282 CB GLN A 146 36.094 13.334 19.265 0.096 +ATOM 283 CA THR A 147 40.400 12.027 21.356 2.518 +ATOM 284 CB THR A 147 40.833 11.690 22.512 0.105 +ATOM 285 CA ARG A 148 43.590 13.421 19.631 3.752 +ATOM 286 CB ARG A 148 43.607 10.307 17.905 1.664 +ATOM 287 CA ASN A 149 41.819 13.639 15.944 0.220 +ATOM 288 CB ASN A 149 41.017 12.761 14.845 0.234 +ATOM 289 CA GLN A 150 41.424 16.308 18.754 0.248 +ATOM 290 CB GLN A 150 39.707 16.436 20.058 0.486 +ATOM 291 CA GLY A 151 45.280 16.151 19.409 0.772 +ATOM 292 CA ASP A 152 46.330 16.147 15.715 0.317 +ATOM 293 CB ASP A 152 46.387 15.539 14.172 0.141 +ATOM 294 CA HIS A 153 44.505 19.641 15.497 0.058 +ATOM 295 CB HIS A 153 43.233 21.256 15.603 0.382 +ATOM 296 CA LEU A 154 46.486 20.675 18.616 0.198 +ATOM 297 CB LEU A 154 46.088 20.831 20.460 0.053 +ATOM 298 CA LEU A 155 49.822 19.454 17.102 0.368 +ATOM 299 CB LEU A 155 51.000 18.001 16.818 0.208 +ATOM 300 CA HIS A 156 49.254 20.803 13.453 0.092 +ATOM 301 CB HIS A 156 48.768 20.771 11.451 0.479 +ATOM 302 CA SER A 157 47.764 24.046 14.800 0.152 +ATOM 303 CB SER A 157 46.752 24.198 15.028 0.009 +ATOM 304 CA THR A 158 50.570 24.587 17.424 0.886 +ATOM 305 CB THR A 158 50.839 24.947 18.829 1.016 +ATOM 306 CA ARG A 159 53.430 23.076 15.146 1.934 +ATOM 307 CB ARG A 159 54.448 20.471 15.130 0.455 +ATOM 308 CA LYS A 160 53.723 26.769 13.459 1.804 +ATOM 309 CB LYS A 160 50.726 26.566 12.081 1.003 +ATOM 310 CA GLN A 161 51.078 28.988 15.574 1.006 +ATOM 311 CB GLN A 161 49.232 28.684 16.525 0.274 +ATOM 312 CA VAL A 162 54.598 28.567 16.862 1.578 +ATOM 313 CB VAL A 162 55.612 27.647 17.389 0.344 +ATOM 314 CA GLU A 163 57.132 29.992 14.490 3.783 +ATOM 315 CB GLU A 163 56.249 28.777 12.133 1.266 +ATOM 316 CA GLU A 164 55.453 32.691 12.656 1.050 +ATOM 317 CB GLU A 164 52.735 32.481 12.619 1.545 +ATOM 318 CA ALA A 165 55.057 33.776 16.321 0.030 +ATOM 319 CB ALA A 165 55.003 33.424 16.926 0.039 +ATOM 320 CA GLY A 166 58.837 33.483 15.683 0.192 +ATOM 321 CA ASP A 167 60.904 35.929 17.800 0.143 +ATOM 322 CB ASP A 167 62.260 36.359 16.917 0.201 +ATOM 323 CA LYS A 168 57.382 37.012 19.097 0.140 +ATOM 324 CB LYS A 168 55.657 38.059 17.710 0.700 +ATOM 325 CA LEU A 169 57.652 33.897 21.504 0.084 +ATOM 326 CB LEU A 169 57.062 32.022 21.470 0.479 +ATOM 327 CA PRO A 170 59.943 33.783 24.602 0.039 +ATOM 328 CB PRO A 170 58.808 34.332 25.051 0.012 +ATOM 329 CA ALA A 171 62.670 31.171 24.742 0.048 +ATOM 330 CB ALA A 171 63.400 31.295 24.813 0.006 +ATOM 331 CA ASP A 172 61.436 29.762 28.079 0.119 +ATOM 332 CB ASP A 172 62.024 30.589 29.333 0.160 +ATOM 333 CA ASP A 173 57.973 29.406 26.379 0.169 +ATOM 334 CB ASP A 173 57.026 30.741 26.907 0.234 +ATOM 335 CA LYS A 174 59.314 27.854 22.993 0.052 +ATOM 336 CB LYS A 174 60.407 27.814 20.707 0.323 +ATOM 337 CA THR A 175 61.269 25.236 24.984 0.314 +ATOM 338 CB THR A 175 62.468 25.337 25.650 0.014 +ATOM 339 CA ALA A 176 58.037 24.060 26.817 0.265 +ATOM 340 CB ALA A 176 57.992 24.432 27.549 0.049 +ATOM 341 CA ILE A 177 55.786 23.540 23.864 0.267 +ATOM 342 CB ILE A 177 55.896 25.374 24.286 2.541 +ATOM 343 CA GLU A 178 58.541 22.336 21.587 0.167 +ATOM 344 CB GLU A 178 59.566 23.454 20.085 0.263 +ATOM 345 CA SER A 179 58.881 19.646 24.350 0.175 +ATOM 346 CB SER A 179 59.653 19.774 25.170 0.147 +ATOM 347 CA ALA A 180 55.143 19.048 24.846 0.011 +ATOM 348 CB ALA A 180 54.714 19.553 25.179 0.112 +ATOM 349 CA LEU A 181 54.666 19.043 21.055 0.024 +ATOM 350 CB LEU A 181 54.334 20.663 20.102 0.038 +ATOM 351 CA THR A 182 57.177 16.156 20.820 0.068 +ATOM 352 CB THR A 182 58.566 16.060 20.786 0.021 +ATOM 353 CA ALA A 183 55.473 14.261 23.656 0.122 +ATOM 354 CB ALA A 183 55.487 14.527 24.324 0.011 +ATOM 355 CA LEU A 184 52.082 14.788 21.957 0.133 +ATOM 356 CB LEU A 184 50.542 15.875 21.605 0.086 +ATOM 357 CA GLU A 185 53.464 13.588 18.538 0.047 +ATOM 358 CB GLU A 185 54.538 14.002 16.709 0.344 +ATOM 359 CA THR A 186 54.517 10.382 20.397 0.050 +ATOM 360 CB THR A 186 55.653 10.096 21.183 0.047 +ATOM 361 CA ALA A 187 51.216 9.873 22.247 0.031 +ATOM 362 CB ALA A 187 50.994 10.336 22.743 0.003 +ATOM 363 CA LEU A 188 49.299 10.240 18.993 0.083 +ATOM 364 CB LEU A 188 48.770 12.050 18.533 0.067 +ATOM 365 CA LYS A 189 51.426 7.316 17.720 0.104 +ATOM 366 CB LYS A 189 53.519 8.034 16.593 0.230 +ATOM 367 CA GLY A 190 49.687 5.008 20.335 0.049 +ATOM 368 CA GLU A 191 46.258 3.795 21.741 0.200 +ATOM 369 CB GLU A 191 45.825 2.531 19.825 0.044 +ATOM 370 CA ASP A 192 46.234 5.329 25.349 0.164 +ATOM 371 CB ASP A 192 46.952 5.318 26.845 0.188 +ATOM 372 CA LYS A 193 43.129 7.798 25.426 0.058 +ATOM 373 CB LYS A 193 40.794 8.513 25.667 0.524 +ATOM 374 CA ALA A 194 44.583 9.055 28.735 0.124 +ATOM 375 CB ALA A 194 44.561 8.672 29.364 0.017 +ATOM 376 CA ALA A 195 48.184 9.529 27.476 0.065 +ATOM 377 CB ALA A 195 48.605 8.948 27.304 0.030 +ATOM 378 CA ILE A 196 46.930 11.611 24.575 0.148 +ATOM 379 CB ILE A 196 46.380 10.633 23.194 0.223 +ATOM 380 CA GLU A 197 44.515 13.422 26.921 0.446 +ATOM 381 CB GLU A 197 42.600 12.654 27.384 0.274 +ATOM 382 CA ALA A 198 47.494 13.830 29.351 0.240 +ATOM 383 CB ALA A 198 48.082 13.456 29.590 0.055 +ATOM 384 CA LYS A 199 50.090 15.939 27.134 0.323 +ATOM 385 CB LYS A 199 51.987 13.675 26.847 0.263 +ATOM 386 CA MET A 200 47.143 17.793 25.211 0.505 +ATOM 387 CB MET A 200 45.318 16.985 23.827 0.449 +ATOM 388 CA GLN A 201 46.903 18.839 28.961 0.280 +ATOM 389 CB GLN A 201 46.235 18.276 31.096 0.693 +ATOM 390 CA GLU A 202 50.829 19.446 29.088 0.066 +ATOM 391 CB GLU A 202 52.892 18.697 29.087 0.415 +ATOM 392 CA LEU A 203 50.517 21.637 25.931 0.090 +ATOM 393 CB LEU A 203 50.405 21.132 24.096 0.542 +ATOM 394 CA ALA A 204 47.596 23.681 27.268 0.141 +ATOM 395 CB ALA A 204 46.929 23.399 27.354 0.052 +ATOM 396 CA GLN A 205 49.408 23.943 30.615 0.215 +ATOM 397 CB GLN A 205 49.037 22.476 32.078 0.272 +ATOM 398 CA VAL A 206 52.402 25.642 28.748 0.399 +ATOM 399 CB VAL A 206 53.387 24.617 28.649 0.119 +ATOM 400 CA SER A 207 51.056 27.521 25.666 0.183 +ATOM 401 CB SER A 207 50.953 26.644 24.880 0.184 +ATOM 402 CA GLN A 208 49.487 30.406 27.697 0.059 +ATOM 403 CB GLN A 208 48.600 31.036 29.593 0.435 +ATOM 404 CA LYS A 209 51.872 32.926 25.897 0.023 +ATOM 405 CB LYS A 209 53.365 35.067 25.726 0.040 +ATOM 406 CA LEU A 210 51.780 31.458 22.362 0.066 +ATOM 407 CB LEU A 210 51.622 30.404 20.724 0.946 +ATOM 408 CA MET A 211 47.997 31.769 22.520 0.134 +ATOM 409 CB MET A 211 47.470 29.588 22.490 0.011 +ATOM 410 CA GLU A 212 48.343 35.378 23.667 0.118 +ATOM 411 CB GLU A 212 49.571 36.838 24.611 0.078 +ATOM 412 CA ILE A 213 50.535 35.932 20.599 0.015 +ATOM 413 CB ILE A 213 52.204 35.787 20.692 0.023 +ATOM 414 CA ALA A 214 48.548 33.841 18.135 0.046 +ATOM 415 CB ALA A 214 48.570 33.107 18.123 0.012 +ATOM 416 CA GLN A 215 45.259 35.433 19.167 0.016 +ATOM 417 CB GLN A 215 43.937 36.612 20.480 0.012 +TER +ATOM 418 CA ASN B 1 35.133 19.175 9.126 0.120 +ATOM 419 CB ASN B 1 35.238 20.831 9.402 0.364 +ATOM 420 CA ARG B 2 35.950 15.303 8.730 0.168 +ATOM 421 CB ARG B 2 35.085 13.392 10.869 0.381 +ATOM 422 CA LEU B 3 39.344 14.801 6.753 1.378 +ATOM 423 CB LEU B 3 40.437 15.894 7.871 0.072 +ATOM 424 CA LEU B 4 40.110 10.685 6.098 1.653 +ATOM 425 CB LEU B 4 37.673 10.608 6.822 14.532 +ATOM 426 CA LEU B 5 43.708 10.157 4.094 0.277 +ATOM 427 CB LEU B 5 44.166 9.141 5.713 0.189 +ATOM 428 CA THR B 6 45.908 9.253 0.871 0.033 +ATOM 429 CB THR B 6 46.747 10.220 0.517 0.017 +ATOM 430 CA GLY B 7 46.401 5.560 0.236 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.80 ENERGY 7.47903E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 LYS 140 GLN 146 1 6 +HELIX 3 H3 GLN 150 ARG 159 1 9 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 LYS 199 1 6 +HELIX 6 H6 MET 200 GLN 208 1 8 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 ILE 95 ALA 100 0 +SHEET 2 B6 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.091 +ATOM 2 CB VAL A 1 2.071 0.511 -0.629 0.006 +ATOM 3 CA LEU A 2 2.787 -3.614 0.000 0.169 +ATOM 4 CB LEU A 2 2.218 -5.331 -0.342 0.012 +ATOM 5 CA LEU A 3 6.329 -2.633 1.263 0.237 +ATOM 6 CB LEU A 3 7.289 -4.425 -0.549 0.299 +ATOM 7 CA LEU A 4 9.732 -0.894 0.413 0.061 +ATOM 8 CB LEU A 4 9.213 0.434 1.585 0.048 +ATOM 9 CA ASP A 5 13.130 -1.222 -1.409 0.012 +ATOM 10 CB ASP A 5 12.812 -1.322 -2.989 0.084 +ATOM 11 CA VAL A 6 15.383 -0.437 1.613 0.103 +ATOM 12 CB VAL A 6 14.608 -0.695 2.758 0.033 +ATOM 13 CA THR A 7 19.141 -0.354 2.522 0.011 +ATOM 14 CB THR A 7 19.725 0.887 2.439 0.005 +ATOM 15 CA PRO A 8 19.815 -3.135 5.077 0.030 +ATOM 16 CB PRO A 8 20.222 -3.559 3.913 0.079 +ATOM 17 CA LEU A 9 23.066 -1.677 6.429 0.105 +ATOM 18 CB LEU A 9 23.998 -3.249 6.898 0.064 +ATOM 19 CA SER A 10 24.670 1.779 6.532 0.160 +ATOM 20 CB SER A 10 24.594 2.236 7.588 0.129 +ATOM 21 CA LEU A 11 26.629 2.945 3.632 1.451 +ATOM 22 CB LEU A 11 25.817 2.163 2.118 0.050 +ATOM 23 CA GLY A 12 29.795 5.145 4.080 2.056 +ATOM 24 CA ILE A 13 33.277 4.606 3.884 5.728 +ATOM 25 CB ILE A 13 33.016 7.176 4.472 4.029 +ATOM 26 CA GLU A 14 36.300 5.606 5.061 2.986 +ATOM 27 CB GLU A 14 38.268 4.516 6.000 0.988 +ATOM 28 CA THR A 15 37.861 7.972 8.620 4.807 +ATOM 29 CB THR A 15 38.671 9.066 10.709 26.862 +ATOM 30 CA MET A 16 41.640 10.151 9.402 1.915 +ATOM 31 CB MET A 16 42.182 11.825 10.146 0.252 +ATOM 32 CA GLY A 17 41.214 7.727 12.285 0.108 +ATOM 33 CA GLY A 18 40.024 4.502 10.682 0.105 +ATOM 34 CA VAL A 19 36.272 5.346 11.356 0.100 +ATOM 35 CB VAL A 19 35.840 6.487 12.087 0.013 +ATOM 36 CA MET A 20 33.241 4.288 9.118 0.310 +ATOM 37 CB MET A 20 31.597 3.380 8.392 0.233 +ATOM 38 CA THR A 21 31.350 7.833 8.702 0.389 +ATOM 39 CB THR A 21 30.551 9.236 8.983 16.738 +ATOM 40 CA THR A 22 28.046 7.239 7.309 0.041 +ATOM 41 CB THR A 22 26.991 6.574 7.975 0.034 +ATOM 42 CA LEU A 23 26.527 8.869 4.192 0.044 +ATOM 43 CB LEU A 23 28.069 9.567 3.116 0.025 +ATOM 44 CA ILE A 24 23.415 6.699 3.747 0.197 +ATOM 45 CB ILE A 24 22.924 6.579 2.102 0.060 +ATOM 46 CA ALA A 25 21.748 5.236 6.987 0.079 +ATOM 47 CB ALA A 25 21.389 5.809 7.449 0.057 +ATOM 48 CA LYS A 26 20.399 1.768 8.119 0.061 +ATOM 49 CB LYS A 26 19.981 0.131 9.728 0.192 +ATOM 50 CA ASN A 27 16.863 1.152 6.692 0.078 +ATOM 51 CB ASN A 27 16.514 0.196 7.923 0.088 +ATOM 52 CA THR A 28 16.931 4.020 4.165 0.270 +ATOM 53 CB THR A 28 17.717 5.153 4.086 0.161 +ATOM 54 CA THR A 29 14.218 3.720 1.622 0.225 +ATOM 55 CB THR A 29 13.001 4.147 1.664 0.053 +ATOM 56 CA ILE A 30 15.933 3.386 -2.217 0.069 +ATOM 57 CB ILE A 30 17.033 2.225 -2.481 0.035 +ATOM 58 CA PRO A 31 16.426 6.255 -4.953 0.300 +ATOM 59 CB PRO A 31 15.224 5.998 -5.639 0.071 +ATOM 60 CA THR A 32 18.535 8.311 -2.486 0.323 +ATOM 61 CB THR A 32 18.672 7.710 -1.149 0.171 +ATOM 62 CA LYS A 33 21.123 10.963 -3.244 0.009 +ATOM 63 CB LYS A 33 21.849 12.313 -5.060 0.529 +ATOM 64 CA HIS A 34 22.893 11.839 0.230 0.198 +ATOM 65 CB HIS A 34 21.602 11.105 1.530 0.474 +ATOM 66 CA SER A 35 26.161 14.104 0.124 0.648 +ATOM 67 CB SER A 35 26.118 14.600 -1.006 0.236 +ATOM 68 CA GLN A 36 28.990 15.125 2.653 1.241 +ATOM 69 CB GLN A 36 29.354 14.663 4.701 0.346 +ATOM 70 CA VAL A 37 31.846 17.714 3.291 4.210 +ATOM 71 CB VAL A 37 32.163 18.898 1.885 1.476 +ATOM 72 CA PHE A 38 35.169 15.711 4.219 1.174 +ATOM 73 CB PHE A 38 34.035 14.012 3.985 0.473 +ATOM 74 CA SER A 39 38.658 17.525 3.170 0.630 +ATOM 75 CB SER A 39 39.263 18.556 3.439 0.258 +ATOM 76 CA THR A 40 42.603 16.566 3.363 0.227 +ATOM 77 CB THR A 40 43.518 17.011 2.461 0.148 +ATOM 78 CA ALA A 41 44.215 14.879 6.288 0.485 +ATOM 79 CB ALA A 41 44.364 14.262 6.607 0.210 +ATOM 80 CA GLU A 42 46.813 17.815 6.021 0.477 +ATOM 81 CB GLU A 42 48.726 15.518 5.113 0.522 +ATOM 82 CA ASP A 43 49.736 19.808 4.099 0.183 +ATOM 83 CB ASP A 43 49.858 20.805 5.399 0.187 +ATOM 84 CA ASN A 44 49.966 19.381 0.284 1.588 +ATOM 85 CB ASN A 44 51.369 19.734 -0.617 0.438 +ATOM 86 CA GLN A 45 47.976 16.033 0.484 1.852 +ATOM 87 CB GLN A 45 46.653 14.640 1.505 3.995 +ATOM 88 CA SER A 46 47.982 15.894 -3.498 5.360 +ATOM 89 CB SER A 46 48.561 15.143 -4.195 0.022 +ATOM 90 CA ALA A 47 45.194 13.299 -4.082 8.379 +ATOM 91 CB ALA A 47 45.549 12.994 -4.058 13.189 +ATOM 92 CA VAL A 48 44.732 9.164 -3.061 0.752 +ATOM 93 CB VAL A 48 43.544 10.811 -3.257 25.886 +ATOM 94 CA SER A 49 41.797 8.353 -1.060 1.868 +ATOM 95 CB SER A 49 42.125 7.520 -0.864 0.205 +ATOM 96 CA ILE A 50 38.070 6.424 -0.379 1.141 +ATOM 97 CB ILE A 50 37.254 7.517 -1.738 1.268 +ATOM 98 CA HIS A 51 37.239 2.947 0.939 1.668 +ATOM 99 CB HIS A 51 37.728 1.614 2.065 0.077 +ATOM 100 CA VAL A 52 33.553 2.092 0.316 1.974 +ATOM 101 CB VAL A 52 32.783 3.039 -0.602 0.165 +ATOM 102 CA LEU A 53 31.873 0.474 3.554 0.316 +ATOM 103 CB LEU A 53 33.378 1.230 4.595 0.371 +ATOM 104 CA GLN A 54 28.732 -1.494 3.838 0.436 +ATOM 105 CB GLN A 54 27.313 -2.785 3.169 0.349 +ATOM 106 CA GLY A 55 26.905 -0.115 7.423 0.438 +ATOM 107 CA GLU A 56 27.216 -0.950 11.244 0.032 +ATOM 108 CB GLU A 56 24.983 -0.561 11.062 0.010 +ATOM 109 CA ARG A 57 30.591 -0.753 13.130 0.118 +ATOM 110 CB ARG A 57 31.477 -3.206 14.534 0.005 +ATOM 111 CA LYS A 58 32.589 2.359 13.820 0.141 +ATOM 112 CB LYS A 58 30.406 3.139 15.311 0.003 +ATOM 113 CA ARG A 59 36.120 0.681 13.274 0.259 +ATOM 114 CB ARG A 59 38.138 -0.459 15.022 0.212 +ATOM 115 CA ALA A 60 35.975 0.968 9.431 0.178 +ATOM 116 CB ALA A 60 36.516 1.451 9.124 0.401 +ATOM 117 CA ALA A 61 37.914 -2.231 9.224 0.042 +ATOM 118 CB ALA A 61 38.484 -2.344 9.639 0.008 +ATOM 119 CA ASP A 62 35.039 -3.927 11.090 0.015 +ATOM 120 CB ASP A 62 35.497 -3.922 12.653 0.129 +ATOM 121 CA ASN A 63 32.632 -3.015 8.148 0.055 +ATOM 122 CB ASN A 63 32.028 -1.658 8.788 0.132 +ATOM 123 CA LYS A 64 32.214 -4.655 4.584 0.073 +ATOM 124 CB LYS A 64 31.713 -6.318 2.662 0.061 +ATOM 125 CA SER A 65 34.562 -2.996 2.111 0.008 +ATOM 126 CB SER A 65 35.587 -2.944 1.753 0.008 +ATOM 127 CA LEU A 66 32.519 -2.464 -1.053 0.139 +ATOM 128 CB LEU A 66 30.710 -2.374 -0.467 0.302 +ATOM 129 CA GLY A 67 35.801 -1.184 -2.789 0.035 +ATOM 130 CA GLN A 68 38.458 1.741 -3.027 0.072 +ATOM 131 CB GLN A 68 40.116 1.685 -1.933 0.231 +ATOM 132 CA PHE A 69 38.603 5.018 -5.466 0.207 +ATOM 133 CB PHE A 69 36.936 5.944 -6.061 0.828 +ATOM 134 CA ASN A 70 41.623 7.629 -5.693 0.065 +ATOM 135 CB ASN A 70 42.995 6.953 -5.207 0.118 +ATOM 136 CA LEU A 71 40.803 11.266 -6.512 0.130 +ATOM 137 CB LEU A 71 39.691 12.913 -6.575 0.372 +ATOM 138 CA ASP A 72 44.069 12.868 -7.734 0.073 +ATOM 139 CB ASP A 72 44.831 12.323 -8.943 0.077 +ATOM 140 CA GLY A 73 45.039 16.451 -8.699 0.726 +ATOM 141 CA ILE A 74 44.580 18.238 -5.712 0.499 +ATOM 142 CB ILE A 74 45.321 17.966 -3.651 10.335 +ATOM 143 CA ASN A 75 46.191 21.684 -5.726 0.063 +ATOM 144 CB ASN A 75 45.716 22.392 -7.050 0.115 +ATOM 145 CA PRO A 76 48.691 22.491 -2.963 0.037 +ATOM 146 CB PRO A 76 49.398 22.928 -3.947 0.010 +ATOM 147 CA ALA A 77 46.829 23.792 0.136 0.111 +ATOM 148 CB ALA A 77 46.096 23.730 -0.008 0.001 +ATOM 149 CA PRO A 78 46.770 23.495 4.024 0.224 +ATOM 150 CB PRO A 78 46.652 24.925 3.859 0.145 +ATOM 151 CA ARG A 79 45.366 20.492 6.135 0.230 +ATOM 152 CB ARG A 79 45.172 19.363 8.700 0.264 +ATOM 153 CA GLY A 80 41.564 20.820 5.943 0.011 +ATOM 154 CA MET A 81 41.087 23.485 3.233 0.882 +ATOM 155 CB MET A 81 41.874 25.432 3.708 0.016 +ATOM 156 CA PRO A 82 40.129 21.311 -0.012 1.844 +ATOM 157 CB PRO A 82 41.533 21.141 0.274 0.222 +ATOM 158 CA GLN A 83 35.964 20.346 -0.263 12.742 +ATOM 159 CB GLN A 83 35.540 22.571 -0.455 0.561 +ATOM 160 CA ILE A 84 35.829 17.531 -1.594 17.979 +ATOM 161 CB ILE A 84 38.051 16.453 -2.822 7.592 +ATOM 162 CA GLU A 85 31.694 17.258 -3.242 3.888 +ATOM 163 CB GLU A 85 30.238 17.614 -3.446 0.238 +ATOM 164 CA VAL A 86 30.596 13.691 -1.821 4.024 +ATOM 165 CB VAL A 86 30.358 12.338 -2.889 2.955 +ATOM 166 CA THR A 87 27.078 11.659 -2.608 2.044 +ATOM 167 CB THR A 87 27.229 12.695 -4.027 0.741 +ATOM 168 CA PHE A 88 26.549 7.972 -2.220 0.416 +ATOM 169 CB PHE A 88 27.906 7.046 -0.880 0.610 +ATOM 170 CA ASP A 89 23.706 7.965 -4.966 0.199 +ATOM 171 CB ASP A 89 22.942 8.443 -6.510 0.458 +ATOM 172 CA ILE A 90 21.342 4.750 -5.007 0.026 +ATOM 173 CB ILE A 90 21.497 3.697 -3.587 0.103 +ATOM 174 CA ASP A 91 19.238 4.350 -8.148 0.040 +ATOM 175 CB ASP A 91 19.946 3.612 -9.303 0.043 +ATOM 176 CA ALA A 92 15.862 2.583 -8.556 0.032 +ATOM 177 CB ALA A 92 15.319 2.739 -9.006 0.034 +ATOM 178 CA ASP A 93 17.705 -0.347 -9.966 0.070 +ATOM 179 CB ASP A 93 17.796 -0.233 -11.563 0.064 +ATOM 180 CA GLY A 94 19.573 -0.586 -6.710 0.039 +ATOM 181 CA ILE A 95 23.002 0.524 -8.017 0.023 +ATOM 182 CB ILE A 95 23.164 0.159 -9.770 0.066 +ATOM 183 CA LEU A 96 25.236 2.526 -5.686 0.013 +ATOM 184 CB LEU A 96 26.062 2.858 -3.984 0.084 +ATOM 185 CA HIS A 97 26.779 5.318 -7.892 0.151 +ATOM 186 CB HIS A 97 25.675 5.021 -9.451 0.266 +ATOM 187 CA VAL A 98 29.708 6.698 -5.598 0.585 +ATOM 188 CB VAL A 98 30.446 6.987 -4.195 1.491 +ATOM 189 CA SER A 99 31.477 10.046 -6.729 2.955 +ATOM 190 CB SER A 99 30.837 10.932 -7.394 4.442 +ATOM 191 CA ALA A 100 34.498 12.739 -5.569 3.065 +ATOM 192 CB ALA A 100 34.930 13.378 -6.482 3.472 +ATOM 193 CA LYS A 101 34.594 16.691 -6.453 5.511 +ATOM 194 CB LYS A 101 32.816 17.313 -8.059 0.311 +ATOM 195 CA ASP A 102 36.838 19.861 -7.770 8.769 +ATOM 196 CB ASP A 102 37.387 22.201 -8.716 23.249 +ATOM 197 CA LYS A 103 34.726 23.611 -5.625 0.457 +ATOM 198 CB LYS A 103 33.015 21.987 -3.836 0.368 +ATOM 199 CA ASN A 104 38.591 23.556 -6.517 0.094 +ATOM 200 CB ASN A 104 40.223 24.205 -6.663 0.399 +ATOM 201 CA SER A 105 39.834 22.019 -10.263 1.107 +ATOM 202 CB SER A 105 40.576 20.981 -10.202 3.557 +ATOM 203 CA GLY A 106 36.360 20.186 -10.740 0.430 +ATOM 204 CA LYS A 107 38.260 16.832 -11.118 0.015 +ATOM 205 CB LYS A 107 40.641 16.934 -11.687 0.707 +ATOM 206 CA GLU A 108 35.414 14.175 -10.419 0.174 +ATOM 207 CB GLU A 108 33.319 13.662 -10.539 0.462 +ATOM 208 CA GLN A 109 36.150 10.266 -9.731 0.156 +ATOM 209 CB GLN A 109 38.196 9.617 -10.700 0.021 +ATOM 210 CA LYS A 110 33.225 7.658 -9.899 0.260 +ATOM 211 CB LYS A 110 31.277 8.418 -10.975 0.077 +ATOM 212 CA ILE A 111 32.975 3.983 -8.555 0.324 +ATOM 213 CB ILE A 111 33.635 3.390 -7.050 0.428 +ATOM 214 CA THR A 112 29.780 2.083 -9.233 0.125 +ATOM 215 CB THR A 112 29.136 2.333 -10.420 0.028 +ATOM 216 CA ILE A 113 28.572 -0.869 -7.378 0.184 +ATOM 217 CB ILE A 113 29.302 -0.594 -5.882 0.625 +ATOM 218 CA LYS A 114 26.260 -3.722 -8.477 0.073 +ATOM 219 CB LYS A 114 27.307 -5.572 -9.547 0.125 +ATOM 220 CA ALA A 115 23.151 -3.985 -6.302 0.044 +ATOM 221 CB ALA A 115 22.414 -3.974 -6.513 0.063 +ATOM 222 CA SER A 116 24.168 -7.526 -5.658 0.007 +ATOM 223 CB SER A 116 24.402 -8.119 -6.542 0.004 +ATOM 224 CA SER A 117 27.412 -6.380 -4.041 0.029 +ATOM 225 CB SER A 117 28.018 -5.864 -4.751 0.000 +ATOM 226 CA GLY A 118 27.892 -6.133 -0.223 0.065 +ATOM 227 CA LEU A 119 26.666 -8.545 2.609 0.113 +ATOM 228 CB LEU A 119 27.670 -8.051 4.158 0.052 +ATOM 229 CA ASN A 120 24.502 -11.518 1.832 0.793 +ATOM 230 CB ASN A 120 24.882 -12.842 2.360 0.039 +ATOM 231 CA GLU A 121 22.093 -10.605 4.915 0.796 +ATOM 232 CB GLU A 121 19.749 -12.248 3.772 0.661 +ATOM 233 CA ASP A 122 22.654 -13.924 6.751 0.093 +ATOM 234 CB ASP A 122 22.217 -15.485 6.621 0.106 +ATOM 235 CA GLU A 123 25.624 -11.653 6.562 0.238 +ATOM 236 CB GLU A 123 27.051 -12.086 5.028 0.341 +ATOM 237 CA ILE A 124 23.626 -8.442 7.056 0.549 +ATOM 238 CB ILE A 124 22.331 -8.241 5.979 0.321 +ATOM 239 CA GLN A 125 22.659 -8.948 10.905 0.716 +ATOM 240 CB GLN A 125 21.085 -11.503 10.383 0.862 +ATOM 241 CA LYS A 126 25.700 -10.994 11.778 0.600 +ATOM 242 CB LYS A 126 27.994 -11.809 11.691 0.229 +ATOM 243 CA MET A 127 25.786 -7.214 10.739 0.107 +ATOM 244 CB MET A 127 28.501 -7.076 10.630 2.878 +ATOM 245 CA VAL A 128 23.169 -5.950 13.874 0.242 +ATOM 246 CB VAL A 128 22.075 -5.831 13.079 0.048 +ATOM 247 CA ARG A 129 24.247 -9.349 15.441 0.421 +ATOM 248 CB ARG A 129 23.521 -11.844 14.509 0.263 +ATOM 249 CA ASP A 130 27.762 -8.043 16.191 0.265 +ATOM 250 CB ASP A 130 28.803 -9.071 15.451 0.151 +ATOM 251 CA ALA A 131 27.274 -4.275 15.783 0.462 +ATOM 252 CB ALA A 131 26.860 -3.731 15.565 0.079 +ATOM 253 CA GLU A 132 26.189 -3.513 19.645 0.704 +ATOM 254 CB GLU A 132 23.565 -5.044 19.174 0.741 +ATOM 255 CA ALA A 133 27.399 -6.994 20.828 0.105 +ATOM 256 CB ALA A 133 27.551 -7.619 20.612 0.084 +ATOM 257 CA ASN A 134 30.234 -4.567 20.430 0.190 +ATOM 258 CB ASN A 134 31.131 -5.574 19.675 0.047 +ATOM 259 CA ALA A 135 28.097 -1.560 21.064 0.300 +ATOM 260 CB ALA A 135 27.480 -1.217 21.419 0.047 +ATOM 261 CA GLU A 136 30.559 1.001 23.025 0.669 +ATOM 262 CB GLU A 136 30.562 -0.878 25.421 0.810 +ATOM 263 CA ALA A 137 33.722 -1.240 22.306 0.441 +ATOM 264 CB ALA A 137 33.922 -1.868 22.135 0.074 +ATOM 265 CA ASP A 138 32.554 1.122 19.616 0.234 +ATOM 266 CB ASP A 138 31.998 0.104 18.232 0.479 +ATOM 267 CA ARG A 139 31.539 3.918 22.187 0.184 +ATOM 268 CB ARG A 139 29.651 5.472 23.892 0.801 +ATOM 269 CA LYS A 140 35.294 3.567 23.085 0.296 +ATOM 270 CB LYS A 140 35.516 2.846 25.660 0.392 +ATOM 271 CA PHE A 141 36.833 2.997 19.423 0.292 +ATOM 272 CB PHE A 141 37.459 3.246 17.275 0.702 +ATOM 273 CA GLU A 142 36.510 6.860 18.604 0.693 +ATOM 274 CB GLU A 142 33.441 6.760 18.581 0.782 +ATOM 275 CA GLU A 143 35.966 8.207 22.187 0.213 +ATOM 276 CB GLU A 143 35.619 7.854 24.075 0.120 +ATOM 277 CA LEU A 144 39.534 7.441 21.107 0.108 +ATOM 278 CB LEU A 144 40.987 6.136 21.072 0.109 +ATOM 279 CA VAL A 145 39.371 8.875 17.540 0.078 +ATOM 280 CB VAL A 145 39.201 8.106 16.387 0.021 +ATOM 281 CA GLN A 146 37.789 12.084 18.657 0.190 +ATOM 282 CB GLN A 146 36.134 13.411 19.223 0.083 +ATOM 283 CA THR A 147 40.347 12.097 21.396 0.997 +ATOM 284 CB THR A 147 40.834 11.784 22.509 0.073 +ATOM 285 CA ARG A 148 43.644 13.742 19.706 1.655 +ATOM 286 CB ARG A 148 43.645 10.312 17.790 1.669 +ATOM 287 CA ASN A 149 41.823 13.749 16.022 0.199 +ATOM 288 CB ASN A 149 41.047 12.865 14.865 0.277 +ATOM 289 CA GLN A 150 41.438 16.349 18.691 0.429 +ATOM 290 CB GLN A 150 39.778 16.526 19.979 0.394 +ATOM 291 CA GLY A 151 45.257 16.310 19.317 1.219 +ATOM 292 CA ASP A 152 46.295 16.319 15.664 0.257 +ATOM 293 CB ASP A 152 46.396 15.640 14.167 0.128 +ATOM 294 CA HIS A 153 44.519 19.720 15.490 0.063 +ATOM 295 CB HIS A 153 43.292 21.292 15.550 0.359 +ATOM 296 CA LEU A 154 46.531 20.750 18.571 0.256 +ATOM 297 CB LEU A 154 46.122 20.923 20.394 0.049 +ATOM 298 CA LEU A 155 49.809 19.587 16.964 0.321 +ATOM 299 CB LEU A 155 50.996 18.118 16.756 0.202 +ATOM 300 CA HIS A 156 49.251 20.883 13.408 0.026 +ATOM 301 CB HIS A 156 48.802 20.832 11.468 0.433 +ATOM 302 CA SER A 157 47.770 24.114 14.718 0.218 +ATOM 303 CB SER A 157 46.769 24.279 14.963 0.007 +ATOM 304 CA THR A 158 50.638 24.637 17.332 0.545 +ATOM 305 CB THR A 158 50.896 25.126 18.747 0.851 +ATOM 306 CA ARG A 159 53.440 23.042 15.071 0.828 +ATOM 307 CB ARG A 159 54.439 20.612 15.096 0.445 +ATOM 308 CA LYS A 160 53.919 26.847 13.528 0.977 +ATOM 309 CB LYS A 160 50.663 26.644 11.989 0.599 +ATOM 310 CA GLN A 161 51.120 29.010 15.482 0.562 +ATOM 311 CB GLN A 161 49.298 28.765 16.429 0.274 +ATOM 312 CA VAL A 162 54.469 28.628 16.898 1.241 +ATOM 313 CB VAL A 162 55.579 27.742 17.341 0.302 +ATOM 314 CA GLU A 163 57.338 30.078 14.546 2.143 +ATOM 315 CB GLU A 163 56.289 28.802 11.974 0.889 +ATOM 316 CA GLU A 164 55.603 32.865 12.544 0.672 +ATOM 317 CB GLU A 164 52.646 32.586 12.518 1.111 +ATOM 318 CA ALA A 165 55.108 33.854 16.240 0.033 +ATOM 319 CB ALA A 165 55.028 33.497 16.858 0.045 +ATOM 320 CA GLY A 166 58.843 33.576 15.629 0.215 +ATOM 321 CA ASP A 167 60.861 36.054 17.698 0.125 +ATOM 322 CB ASP A 167 62.238 36.440 16.839 0.193 +ATOM 323 CA LYS A 168 57.429 37.039 18.963 0.099 +ATOM 324 CB LYS A 168 55.738 38.101 17.647 0.634 +ATOM 325 CA LEU A 169 57.657 34.082 21.396 0.101 +ATOM 326 CB LEU A 169 57.110 32.175 21.358 0.451 +ATOM 327 CA PRO A 170 59.960 33.863 24.530 0.039 +ATOM 328 CB PRO A 170 58.835 34.434 24.968 0.008 +ATOM 329 CA ALA A 171 62.697 31.276 24.680 0.037 +ATOM 330 CB ALA A 171 63.415 31.405 24.739 0.004 +ATOM 331 CA ASP A 172 61.419 29.907 27.998 0.158 +ATOM 332 CB ASP A 172 62.023 30.700 29.229 0.137 +ATOM 333 CA ASP A 173 58.044 29.524 26.249 0.222 +ATOM 334 CB ASP A 173 57.080 30.835 26.802 0.223 +ATOM 335 CA LYS A 174 59.366 27.987 22.973 0.071 +ATOM 336 CB LYS A 174 60.414 27.910 20.694 0.304 +ATOM 337 CA THR A 175 61.264 25.350 24.912 0.207 +ATOM 338 CB THR A 175 62.478 25.453 25.584 0.021 +ATOM 339 CA ALA A 176 58.009 24.176 26.702 0.165 +ATOM 340 CB ALA A 176 58.018 24.546 27.467 0.075 +ATOM 341 CA ILE A 177 55.843 23.626 23.778 0.216 +ATOM 342 CB ILE A 177 55.989 25.421 24.341 1.848 +ATOM 343 CA GLU A 178 58.612 22.414 21.546 0.098 +ATOM 344 CB GLU A 178 59.575 23.512 20.060 0.221 +ATOM 345 CA SER A 179 58.895 19.826 24.264 0.192 +ATOM 346 CB SER A 179 59.660 19.903 25.096 0.131 +ATOM 347 CA ALA A 180 55.162 19.152 24.790 0.018 +ATOM 348 CB ALA A 180 54.720 19.633 25.139 0.102 +ATOM 349 CA LEU A 181 54.709 19.145 21.012 0.015 +ATOM 350 CB LEU A 181 54.364 20.742 20.057 0.034 +ATOM 351 CA THR A 182 57.182 16.276 20.791 0.075 +ATOM 352 CB THR A 182 58.576 16.168 20.753 0.022 +ATOM 353 CA ALA A 183 55.464 14.373 23.619 0.151 +ATOM 354 CB ALA A 183 55.500 14.633 24.287 0.012 +ATOM 355 CA LEU A 184 52.129 14.883 21.857 0.096 +ATOM 356 CB LEU A 184 50.585 15.962 21.557 0.081 +ATOM 357 CA GLU A 185 53.514 13.689 18.539 0.039 +ATOM 358 CB GLU A 185 54.546 14.066 16.731 0.309 +ATOM 359 CA THR A 186 54.534 10.499 20.363 0.058 +ATOM 360 CB THR A 186 55.659 10.205 21.152 0.050 +ATOM 361 CA ALA A 187 51.227 9.994 22.221 0.044 +ATOM 362 CB ALA A 187 51.010 10.444 22.727 0.008 +ATOM 363 CA LEU A 188 49.352 10.330 18.954 0.062 +ATOM 364 CB LEU A 188 48.800 12.119 18.509 0.062 +ATOM 365 CA LYS A 189 51.462 7.429 17.745 0.065 +ATOM 366 CB LYS A 189 53.502 8.109 16.604 0.203 +ATOM 367 CA GLY A 190 49.711 5.134 20.276 0.056 +ATOM 368 CA GLU A 191 46.301 3.904 21.784 0.187 +ATOM 369 CB GLU A 191 45.853 2.632 19.848 0.064 +ATOM 370 CA ASP A 192 46.180 5.494 25.332 0.107 +ATOM 371 CB ASP A 192 46.946 5.451 26.811 0.183 +ATOM 372 CA LYS A 193 43.156 7.865 25.444 0.028 +ATOM 373 CB LYS A 193 40.882 8.600 25.656 0.482 +ATOM 374 CA ALA A 194 44.578 9.185 28.697 0.112 +ATOM 375 CB ALA A 194 44.575 8.800 29.342 0.017 +ATOM 376 CA ALA A 195 48.201 9.668 27.427 0.077 +ATOM 377 CB ALA A 195 48.627 9.076 27.276 0.029 +ATOM 378 CA ILE A 196 46.915 11.727 24.566 0.097 +ATOM 379 CB ILE A 196 46.418 10.716 23.210 0.188 +ATOM 380 CA GLU A 197 44.518 13.496 26.910 0.162 +ATOM 381 CB GLU A 197 42.668 12.784 27.352 0.210 +ATOM 382 CA ALA A 198 47.449 13.926 29.323 0.154 +ATOM 383 CB ALA A 198 48.084 13.571 29.562 0.031 +ATOM 384 CA LYS A 199 50.096 16.116 27.088 0.359 +ATOM 385 CB LYS A 199 51.989 13.822 26.781 0.286 +ATOM 386 CA MET A 200 47.161 17.829 25.296 0.480 +ATOM 387 CB MET A 200 45.370 17.086 23.852 0.521 +ATOM 388 CA GLN A 201 46.998 18.942 28.879 0.227 +ATOM 389 CB GLN A 201 46.293 18.426 30.985 0.681 +ATOM 390 CA GLU A 202 50.815 19.535 29.003 0.075 +ATOM 391 CB GLU A 202 52.850 18.830 29.040 0.403 +ATOM 392 CA LEU A 203 50.552 21.745 25.888 0.106 +ATOM 393 CB LEU A 203 50.415 21.172 24.072 0.494 +ATOM 394 CA ALA A 204 47.626 23.800 27.264 0.126 +ATOM 395 CB ALA A 204 46.964 23.523 27.314 0.045 +ATOM 396 CA GLN A 205 49.470 24.024 30.539 0.151 +ATOM 397 CB GLN A 205 49.075 22.637 31.992 0.228 +ATOM 398 CA VAL A 206 52.357 25.725 28.699 0.408 +ATOM 399 CB VAL A 206 53.372 24.732 28.592 0.135 +ATOM 400 CA SER A 207 51.035 27.687 25.654 0.134 +ATOM 401 CB SER A 207 50.973 26.785 24.845 0.193 +ATOM 402 CA GLN A 208 49.560 30.509 27.636 0.046 +ATOM 403 CB GLN A 208 48.656 31.147 29.463 0.394 +ATOM 404 CA LYS A 209 51.862 33.015 25.822 0.026 +ATOM 405 CB LYS A 209 53.372 35.162 25.640 0.051 +ATOM 406 CA LEU A 210 51.805 31.565 22.279 0.051 +ATOM 407 CB LEU A 210 51.578 30.561 20.615 0.828 +ATOM 408 CA MET A 211 48.000 31.912 22.450 0.063 +ATOM 409 CB MET A 211 47.483 29.688 22.420 0.006 +ATOM 410 CA GLU A 212 48.404 35.492 23.602 0.065 +ATOM 411 CB GLU A 212 49.583 36.925 24.509 0.053 +ATOM 412 CA ILE A 213 50.571 36.019 20.512 0.019 +ATOM 413 CB ILE A 213 52.213 35.893 20.606 0.021 +ATOM 414 CA ALA A 214 48.544 33.932 18.072 0.034 +ATOM 415 CB ALA A 214 48.585 33.200 18.050 0.011 +ATOM 416 CA GLN A 215 45.281 35.537 19.088 0.017 +ATOM 417 CB GLN A 215 43.966 36.704 20.385 0.008 +TER +ATOM 418 CA ASN B 1 35.189 19.182 9.078 0.113 +ATOM 419 CB ASN B 1 35.261 20.838 9.341 0.376 +ATOM 420 CA ARG B 2 35.982 15.407 8.746 0.226 +ATOM 421 CB ARG B 2 35.111 13.526 10.839 0.395 +ATOM 422 CA LEU B 3 39.317 14.778 6.739 1.159 +ATOM 423 CB LEU B 3 40.441 15.930 7.836 0.139 +ATOM 424 CA LEU B 4 40.065 10.703 6.209 1.298 +ATOM 425 CB LEU B 4 37.642 10.641 7.151 10.871 +ATOM 426 CA LEU B 5 43.649 10.189 4.123 0.476 +ATOM 427 CB LEU B 5 44.157 9.220 5.676 0.175 +ATOM 428 CA THR B 6 45.937 9.331 0.903 0.069 +ATOM 429 CB THR B 6 46.762 10.260 0.511 0.027 +ATOM 430 CA GLY B 7 46.424 5.574 0.223 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 0.90 ENERGY 8.60825E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 LYS 140 GLN 146 1 6 +HELIX 3 H3 GLN 150 ARG 159 1 9 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 LYS 199 1 6 +HELIX 6 H6 MET 200 GLN 208 1 8 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 ILE 95 ALA 100 0 +SHEET 2 B6 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.315 +ATOM 2 CB VAL A 1 2.161 0.526 -0.580 0.016 +ATOM 3 CA LEU A 2 2.886 -3.565 0.000 0.060 +ATOM 4 CB LEU A 2 2.310 -5.305 -0.360 0.006 +ATOM 5 CA LEU A 3 6.424 -2.632 1.318 0.024 +ATOM 6 CB LEU A 3 7.397 -4.429 -0.584 0.080 +ATOM 7 CA LEU A 4 9.815 -0.856 0.452 0.067 +ATOM 8 CB LEU A 4 9.306 0.423 1.613 0.022 +ATOM 9 CA ASP A 5 13.222 -1.181 -1.363 0.003 +ATOM 10 CB ASP A 5 12.904 -1.277 -2.938 0.065 +ATOM 11 CA VAL A 6 15.459 -0.446 1.612 0.108 +ATOM 12 CB VAL A 6 14.693 -0.707 2.771 0.030 +ATOM 13 CA THR A 7 19.185 -0.372 2.553 0.020 +ATOM 14 CB THR A 7 19.806 0.871 2.485 0.005 +ATOM 15 CA PRO A 8 19.919 -3.162 5.082 0.042 +ATOM 16 CB PRO A 8 20.315 -3.559 3.916 0.066 +ATOM 17 CA LEU A 9 23.133 -1.709 6.427 0.239 +ATOM 18 CB LEU A 9 24.074 -3.283 6.899 0.056 +ATOM 19 CA SER A 10 24.713 1.696 6.561 0.141 +ATOM 20 CB SER A 10 24.662 2.157 7.621 0.142 +ATOM 21 CA LEU A 11 26.684 2.951 3.708 0.914 +ATOM 22 CB LEU A 11 25.902 2.168 2.193 0.037 +ATOM 23 CA GLY A 12 30.038 4.944 4.057 0.841 +ATOM 24 CA ILE A 13 33.180 4.839 4.301 5.494 +ATOM 25 CB ILE A 13 33.006 7.067 4.452 2.361 +ATOM 26 CA GLU A 14 36.597 5.625 5.182 4.121 +ATOM 27 CB GLU A 14 38.306 4.547 6.064 0.855 +ATOM 28 CA THR A 15 37.857 7.597 8.962 4.693 +ATOM 29 CB THR A 15 38.916 8.727 11.216 17.229 +ATOM 30 CA MET A 16 41.972 10.010 9.523 1.920 +ATOM 31 CB MET A 16 42.305 11.746 10.313 0.061 +ATOM 32 CA GLY A 17 41.311 7.630 12.383 0.012 +ATOM 33 CA GLY A 18 40.063 4.400 10.784 0.107 +ATOM 34 CA VAL A 19 36.356 5.212 11.413 0.074 +ATOM 35 CB VAL A 19 35.922 6.381 12.187 0.003 +ATOM 36 CA MET A 20 33.340 4.220 9.181 0.261 +ATOM 37 CB MET A 20 31.713 3.343 8.463 0.210 +ATOM 38 CA THR A 21 31.388 7.720 8.935 0.414 +ATOM 39 CB THR A 21 30.328 9.113 9.355 14.360 +ATOM 40 CA THR A 22 28.097 7.199 7.400 0.057 +ATOM 41 CB THR A 22 27.076 6.523 8.074 0.034 +ATOM 42 CA LEU A 23 26.619 8.849 4.343 0.068 +ATOM 43 CB LEU A 23 28.155 9.552 3.268 0.025 +ATOM 44 CA ILE A 24 23.490 6.652 3.878 0.148 +ATOM 45 CB ILE A 24 23.024 6.575 2.228 0.054 +ATOM 46 CA ALA A 25 21.821 5.120 7.058 0.038 +ATOM 47 CB ALA A 25 21.475 5.727 7.531 0.056 +ATOM 48 CA LYS A 26 20.469 1.723 8.204 0.050 +ATOM 49 CB LYS A 26 20.069 0.083 9.756 0.132 +ATOM 50 CA ASN A 27 16.953 1.113 6.728 0.103 +ATOM 51 CB ASN A 27 16.601 0.152 7.949 0.058 +ATOM 52 CA THR A 28 17.035 3.946 4.305 0.196 +ATOM 53 CB THR A 28 17.802 5.108 4.214 0.172 +ATOM 54 CA THR A 29 14.321 3.688 1.683 0.280 +ATOM 55 CB THR A 29 13.067 4.144 1.742 0.048 +ATOM 56 CA ILE A 30 15.989 3.518 -2.206 0.211 +ATOM 57 CB ILE A 30 17.125 2.260 -2.431 0.007 +ATOM 58 CA PRO A 31 16.520 6.281 -4.751 0.190 +ATOM 59 CB PRO A 31 15.303 6.056 -5.517 0.070 +ATOM 60 CA THR A 32 18.699 8.435 -2.438 0.228 +ATOM 61 CB THR A 32 18.778 7.757 -1.062 0.178 +ATOM 62 CA LYS A 33 21.186 11.015 -3.026 0.014 +ATOM 63 CB LYS A 33 21.913 12.339 -4.843 0.420 +ATOM 64 CA HIS A 34 22.998 11.864 0.327 0.146 +ATOM 65 CB HIS A 34 21.728 11.131 1.636 0.431 +ATOM 66 CA SER A 35 26.163 14.073 0.410 0.586 +ATOM 67 CB SER A 35 26.179 14.615 -0.771 0.346 +ATOM 68 CA GLN A 36 29.054 15.059 2.813 0.701 +ATOM 69 CB GLN A 36 29.425 14.637 4.838 0.276 +ATOM 70 CA VAL A 37 31.919 17.697 3.733 3.768 +ATOM 71 CB VAL A 37 32.245 18.842 2.239 1.989 +ATOM 72 CA PHE A 38 35.284 15.681 4.596 1.304 +ATOM 73 CB PHE A 38 34.128 14.062 4.180 1.027 +ATOM 74 CA SER A 39 38.658 17.425 3.408 0.851 +ATOM 75 CB SER A 39 39.314 18.498 3.651 0.321 +ATOM 76 CA THR A 40 42.623 16.543 3.558 0.344 +ATOM 77 CB THR A 40 43.607 16.997 2.715 0.170 +ATOM 78 CA ALA A 41 44.263 14.827 6.473 0.130 +ATOM 79 CB ALA A 41 44.446 14.166 6.801 0.146 +ATOM 80 CA GLU A 42 46.894 17.853 6.285 0.154 +ATOM 81 CB GLU A 42 48.864 15.448 5.293 0.265 +ATOM 82 CA ASP A 43 49.865 19.790 4.312 0.215 +ATOM 83 CB ASP A 43 49.947 20.747 5.614 0.133 +ATOM 84 CA ASN A 44 49.997 19.292 0.540 1.319 +ATOM 85 CB ASN A 44 51.407 19.719 -0.347 0.418 +ATOM 86 CA GLN A 45 48.226 15.969 0.801 1.764 +ATOM 87 CB GLN A 45 46.873 14.552 1.804 3.477 +ATOM 88 CA SER A 46 48.070 15.963 -3.206 3.604 +ATOM 89 CB SER A 46 48.650 15.201 -3.982 0.058 +ATOM 90 CA ALA A 47 45.593 13.583 -4.141 8.327 +ATOM 91 CB ALA A 47 45.992 12.946 -3.979 15.294 +ATOM 92 CA VAL A 48 44.673 9.446 -3.011 1.565 +ATOM 93 CB VAL A 48 43.764 10.455 -3.373 23.783 +ATOM 94 CA SER A 49 41.958 8.326 -0.930 1.296 +ATOM 95 CB SER A 49 42.174 7.560 -0.737 0.232 +ATOM 96 CA ILE A 50 38.308 6.383 -0.288 1.034 +ATOM 97 CB ILE A 50 37.424 7.561 -1.542 1.434 +ATOM 98 CA HIS A 51 37.321 2.868 0.997 1.246 +ATOM 99 CB HIS A 51 37.803 1.624 2.109 0.037 +ATOM 100 CA VAL A 52 33.693 1.950 0.375 1.896 +ATOM 101 CB VAL A 52 32.898 3.037 -0.503 0.288 +ATOM 102 CA LEU A 53 31.942 0.335 3.544 0.228 +ATOM 103 CB LEU A 53 33.439 1.132 4.619 1.134 +ATOM 104 CA GLN A 54 28.759 -1.471 3.917 0.241 +ATOM 105 CB GLN A 54 27.410 -2.766 3.222 0.356 +ATOM 106 CA GLY A 55 27.037 -0.116 7.390 0.428 +ATOM 107 CA GLU A 56 27.283 -1.052 11.233 0.056 +ATOM 108 CB GLU A 56 25.064 -0.660 11.085 0.012 +ATOM 109 CA ARG A 57 30.682 -0.887 13.162 0.081 +ATOM 110 CB ARG A 57 31.566 -3.349 14.540 0.006 +ATOM 111 CA LYS A 58 32.726 2.226 13.851 0.068 +ATOM 112 CB LYS A 58 30.500 2.992 15.382 0.015 +ATOM 113 CA ARG A 59 36.216 0.552 13.328 0.185 +ATOM 114 CB ARG A 59 38.194 -0.598 15.022 0.188 +ATOM 115 CA ALA A 60 36.076 0.862 9.555 0.186 +ATOM 116 CB ALA A 60 36.607 1.337 9.229 0.392 +ATOM 117 CA ALA A 61 38.000 -2.335 9.235 0.063 +ATOM 118 CB ALA A 61 38.566 -2.437 9.653 0.011 +ATOM 119 CA ASP A 62 35.100 -3.984 11.058 0.036 +ATOM 120 CB ASP A 62 35.571 -4.024 12.620 0.117 +ATOM 121 CA ASN A 63 32.736 -3.125 8.152 0.067 +ATOM 122 CB ASN A 63 32.127 -1.767 8.802 0.117 +ATOM 123 CA LYS A 64 32.319 -4.649 4.610 0.088 +ATOM 124 CB LYS A 64 31.802 -6.318 2.657 0.074 +ATOM 125 CA SER A 65 34.624 -3.008 2.126 0.013 +ATOM 126 CB SER A 65 35.670 -2.949 1.767 0.004 +ATOM 127 CA LEU A 66 32.646 -2.446 -1.054 0.187 +ATOM 128 CB LEU A 66 30.818 -2.400 -0.433 0.271 +ATOM 129 CA GLY A 67 35.916 -1.115 -2.710 0.013 +ATOM 130 CA GLN A 68 38.537 1.761 -3.035 0.048 +ATOM 131 CB GLN A 68 40.168 1.727 -1.909 0.205 +ATOM 132 CA PHE A 69 38.693 5.094 -5.268 0.177 +ATOM 133 CB PHE A 69 37.045 5.946 -5.996 0.623 +ATOM 134 CA ASN A 70 41.649 7.709 -5.621 0.098 +ATOM 135 CB ASN A 70 43.052 7.033 -5.111 0.117 +ATOM 136 CA LEU A 71 40.945 11.301 -6.351 0.056 +ATOM 137 CB LEU A 71 39.833 12.974 -6.416 0.370 +ATOM 138 CA ASP A 72 44.119 12.950 -7.568 0.196 +ATOM 139 CB ASP A 72 44.897 12.426 -8.763 0.053 +ATOM 140 CA GLY A 73 45.120 16.529 -8.524 0.587 +ATOM 141 CA ILE A 74 44.784 18.261 -5.540 0.254 +ATOM 142 CB ILE A 74 45.576 18.279 -3.498 9.933 +ATOM 143 CA ASN A 75 46.267 21.779 -5.444 0.048 +ATOM 144 CB ASN A 75 45.808 22.467 -6.753 0.067 +ATOM 145 CA PRO A 76 48.745 22.528 -2.715 0.018 +ATOM 146 CB PRO A 76 49.476 22.982 -3.677 0.008 +ATOM 147 CA ALA A 77 46.928 23.805 0.419 0.118 +ATOM 148 CB ALA A 77 46.185 23.742 0.273 0.001 +ATOM 149 CA PRO A 78 46.812 23.407 4.321 0.134 +ATOM 150 CB PRO A 78 46.726 24.861 4.160 0.170 +ATOM 151 CA ARG A 79 45.460 20.497 6.443 0.198 +ATOM 152 CB ARG A 79 45.265 19.326 8.909 0.228 +ATOM 153 CA GLY A 80 41.637 20.753 6.222 0.021 +ATOM 154 CA MET A 81 41.181 23.462 3.493 1.072 +ATOM 155 CB MET A 81 41.966 25.413 4.000 0.017 +ATOM 156 CA PRO A 82 40.028 21.255 0.218 2.032 +ATOM 157 CB PRO A 82 41.572 21.163 0.514 0.322 +ATOM 158 CA GLN A 83 36.046 20.550 0.183 11.620 +ATOM 159 CB GLN A 83 35.669 22.541 -0.149 0.521 +ATOM 160 CA ILE A 84 36.438 17.470 -2.043 17.622 +ATOM 161 CB ILE A 84 37.881 16.407 -2.589 7.013 +ATOM 162 CA GLU A 85 31.777 17.477 -3.026 2.328 +ATOM 163 CB GLU A 85 30.300 17.704 -3.220 0.197 +ATOM 164 CA VAL A 86 30.521 13.553 -1.950 4.119 +ATOM 165 CB VAL A 86 30.343 12.422 -2.599 2.517 +ATOM 166 CA THR A 87 26.960 11.821 -2.306 1.588 +ATOM 167 CB THR A 87 27.252 12.802 -3.830 0.759 +ATOM 168 CA PHE A 88 26.590 7.915 -2.147 0.389 +ATOM 169 CB PHE A 88 27.949 7.077 -0.831 0.531 +ATOM 170 CA ASP A 89 23.854 8.001 -4.766 0.201 +ATOM 171 CB ASP A 89 23.062 8.500 -6.329 0.482 +ATOM 172 CA ILE A 90 21.439 4.866 -4.947 0.058 +ATOM 173 CB ILE A 90 21.595 3.771 -3.532 0.123 +ATOM 174 CA ASP A 91 19.327 4.435 -8.043 0.025 +ATOM 175 CB ASP A 91 20.024 3.721 -9.211 0.024 +ATOM 176 CA ALA A 92 15.980 2.694 -8.502 0.030 +ATOM 177 CB ALA A 92 15.419 2.844 -8.929 0.027 +ATOM 178 CA ASP A 93 17.793 -0.226 -9.928 0.050 +ATOM 179 CB ASP A 93 17.881 -0.106 -11.506 0.034 +ATOM 180 CA GLY A 94 19.669 -0.506 -6.728 0.028 +ATOM 181 CA ILE A 95 23.088 0.648 -7.949 0.033 +ATOM 182 CB ILE A 95 23.248 0.276 -9.705 0.060 +ATOM 183 CA LEU A 96 25.327 2.602 -5.659 0.003 +ATOM 184 CB LEU A 96 26.146 2.916 -3.944 0.078 +ATOM 185 CA HIS A 97 26.862 5.401 -7.771 0.059 +ATOM 186 CB HIS A 97 25.791 5.129 -9.321 0.205 +ATOM 187 CA VAL A 98 29.748 6.763 -5.554 0.462 +ATOM 188 CB VAL A 98 30.525 7.160 -4.139 1.739 +ATOM 189 CA SER A 99 31.639 10.111 -6.659 3.117 +ATOM 190 CB SER A 99 30.988 11.038 -7.434 3.728 +ATOM 191 CA ALA A 100 34.610 13.018 -5.606 2.908 +ATOM 192 CB ALA A 100 34.853 13.468 -6.391 3.414 +ATOM 193 CA LYS A 101 34.758 16.807 -6.244 5.456 +ATOM 194 CB LYS A 101 32.940 17.399 -7.831 0.047 +ATOM 195 CA ASP A 102 36.684 20.366 -7.549 8.494 +ATOM 196 CB ASP A 102 37.147 22.612 -8.591 21.255 +ATOM 197 CA LYS A 103 34.854 23.810 -5.438 0.393 +ATOM 198 CB LYS A 103 33.155 22.006 -3.610 0.775 +ATOM 199 CA ASN A 104 38.640 23.575 -6.230 0.065 +ATOM 200 CB ASN A 104 40.255 24.262 -6.370 0.337 +ATOM 201 CA SER A 105 39.944 22.186 -10.053 0.912 +ATOM 202 CB SER A 105 40.748 21.119 -10.099 2.665 +ATOM 203 CA GLY A 106 36.565 20.248 -10.578 0.501 +ATOM 204 CA LYS A 107 38.265 16.908 -10.886 0.024 +ATOM 205 CB LYS A 107 40.647 17.056 -11.458 0.657 +ATOM 206 CA GLU A 108 35.569 14.334 -10.270 0.157 +ATOM 207 CB GLU A 108 33.470 13.801 -10.363 0.413 +ATOM 208 CA GLN A 109 36.163 10.418 -9.581 0.177 +ATOM 209 CB GLN A 109 38.267 9.751 -10.557 0.056 +ATOM 210 CA LYS A 110 33.343 7.746 -9.854 0.336 +ATOM 211 CB LYS A 110 31.382 8.531 -10.841 0.041 +ATOM 212 CA ILE A 111 33.037 4.132 -8.510 0.363 +ATOM 213 CB ILE A 111 33.713 3.540 -6.970 0.396 +ATOM 214 CA THR A 112 29.904 2.252 -9.193 0.135 +ATOM 215 CB THR A 112 29.233 2.467 -10.358 0.022 +ATOM 216 CA ILE A 113 28.588 -0.857 -7.392 0.169 +ATOM 217 CB ILE A 113 29.357 -0.561 -5.904 0.506 +ATOM 218 CA LYS A 114 26.370 -3.604 -8.466 0.038 +ATOM 219 CB LYS A 114 27.388 -5.434 -9.547 0.084 +ATOM 220 CA ALA A 115 23.258 -3.925 -6.335 0.035 +ATOM 221 CB ALA A 115 22.524 -3.900 -6.514 0.066 +ATOM 222 CA SER A 116 24.261 -7.443 -5.696 0.014 +ATOM 223 CB SER A 116 24.489 -8.037 -6.584 0.002 +ATOM 224 CA SER A 117 27.488 -6.322 -4.056 0.062 +ATOM 225 CB SER A 117 28.106 -5.798 -4.774 0.002 +ATOM 226 CA GLY A 118 27.967 -6.141 -0.234 0.048 +ATOM 227 CA LEU A 119 26.737 -8.572 2.542 0.073 +ATOM 228 CB LEU A 119 27.746 -8.080 4.093 0.046 +ATOM 229 CA ASN A 120 24.658 -11.504 1.745 0.174 +ATOM 230 CB ASN A 120 24.980 -12.839 2.269 0.024 +ATOM 231 CA GLU A 121 22.213 -10.593 4.897 0.185 +ATOM 232 CB GLU A 121 19.771 -12.294 3.667 0.357 +ATOM 233 CA ASP A 122 22.809 -13.949 6.621 0.083 +ATOM 234 CB ASP A 122 22.320 -15.513 6.495 0.078 +ATOM 235 CA GLU A 123 25.674 -11.719 6.458 0.105 +ATOM 236 CB GLU A 123 27.098 -12.124 4.977 0.229 +ATOM 237 CA ILE A 124 23.790 -8.492 6.962 0.158 +ATOM 238 CB ILE A 124 22.434 -8.336 5.916 0.244 +ATOM 239 CA GLN A 125 22.774 -9.015 10.898 0.182 +ATOM 240 CB GLN A 125 21.130 -11.666 10.293 0.528 +ATOM 241 CA LYS A 126 25.801 -11.017 11.683 0.895 +ATOM 242 CB LYS A 126 28.047 -11.885 11.596 0.190 +ATOM 243 CA MET A 127 25.954 -7.253 10.709 0.392 +ATOM 244 CB MET A 127 28.652 -7.310 10.643 2.340 +ATOM 245 CA VAL A 128 23.261 -6.151 13.878 0.376 +ATOM 246 CB VAL A 128 22.164 -5.975 13.057 0.082 +ATOM 247 CA ARG A 129 24.372 -9.515 15.319 0.254 +ATOM 248 CB ARG A 129 23.630 -11.939 14.439 0.210 +ATOM 249 CA ASP A 130 27.785 -8.245 16.120 0.077 +ATOM 250 CB ASP A 130 28.855 -9.213 15.406 0.112 +ATOM 251 CA ALA A 131 27.407 -4.430 15.747 0.070 +ATOM 252 CB ALA A 131 26.950 -3.869 15.543 0.028 +ATOM 253 CA GLU A 132 26.309 -3.644 19.668 0.151 +ATOM 254 CB GLU A 132 23.579 -5.245 19.153 0.421 +ATOM 255 CA ALA A 133 27.538 -7.166 20.785 0.114 +ATOM 256 CB ALA A 133 27.654 -7.839 20.561 0.078 +ATOM 257 CA ASN A 134 30.333 -4.799 20.426 0.096 +ATOM 258 CB ASN A 134 31.209 -5.765 19.670 0.023 +ATOM 259 CA ALA A 135 28.204 -1.769 21.041 0.010 +ATOM 260 CB ALA A 135 27.571 -1.437 21.434 0.028 +ATOM 261 CA GLU A 136 30.629 0.821 23.064 0.195 +ATOM 262 CB GLU A 136 30.649 -1.173 25.517 0.569 +ATOM 263 CA ALA A 137 33.769 -1.419 22.276 0.689 +ATOM 264 CB ALA A 137 34.003 -2.097 22.132 0.058 +ATOM 265 CA ASP A 138 32.611 1.029 19.717 0.089 +ATOM 266 CB ASP A 138 32.094 -0.027 18.322 0.459 +ATOM 267 CA ARG A 139 31.651 3.642 22.278 0.241 +ATOM 268 CB ARG A 139 29.797 5.197 23.933 0.768 +ATOM 269 CA LYS A 140 35.358 3.343 23.073 0.155 +ATOM 270 CB LYS A 140 35.594 2.611 25.665 0.433 +ATOM 271 CA PHE A 141 36.911 2.737 19.522 0.032 +ATOM 272 CB PHE A 141 37.533 3.098 17.426 0.677 +ATOM 273 CA GLU A 142 36.668 6.746 18.699 0.214 +ATOM 274 CB GLU A 142 33.456 6.610 18.680 0.422 +ATOM 275 CA GLU A 143 36.107 7.910 22.306 0.182 +ATOM 276 CB GLU A 143 35.718 7.617 24.164 0.075 +ATOM 277 CA LEU A 144 39.606 7.243 21.244 0.063 +ATOM 278 CB LEU A 144 41.049 5.950 21.179 0.083 +ATOM 279 CA VAL A 145 39.435 8.735 17.673 0.053 +ATOM 280 CB VAL A 145 39.292 7.946 16.521 0.025 +ATOM 281 CA GLN A 146 37.856 11.902 18.800 0.103 +ATOM 282 CB GLN A 146 36.237 13.209 19.384 0.062 +ATOM 283 CA THR A 147 40.391 11.907 21.609 0.248 +ATOM 284 CB THR A 147 40.912 11.565 22.691 0.067 +ATOM 285 CA ARG A 148 43.736 13.593 19.953 0.899 +ATOM 286 CB ARG A 148 43.742 10.044 17.848 1.696 +ATOM 287 CA ASN A 149 41.915 13.598 16.325 0.371 +ATOM 288 CB ASN A 149 41.148 12.741 15.083 0.280 +ATOM 289 CA GLN A 150 41.517 16.207 18.867 1.742 +ATOM 290 CB GLN A 150 39.908 16.349 20.148 0.356 +ATOM 291 CA GLY A 151 45.295 16.249 19.463 1.741 +ATOM 292 CA ASP A 152 46.325 16.255 15.861 0.177 +ATOM 293 CB ASP A 152 46.471 15.526 14.391 0.094 +ATOM 294 CA HIS A 153 44.608 19.559 15.769 0.063 +ATOM 295 CB HIS A 153 43.414 21.100 15.804 0.289 +ATOM 296 CA LEU A 154 46.643 20.555 18.814 0.247 +ATOM 297 CB LEU A 154 46.221 20.722 20.631 0.040 +ATOM 298 CA LEU A 155 49.858 19.471 17.116 0.257 +ATOM 299 CB LEU A 155 51.057 17.986 16.960 0.169 +ATOM 300 CA HIS A 156 49.314 20.759 13.675 0.002 +ATOM 301 CB HIS A 156 48.899 20.714 11.781 0.335 +ATOM 302 CA SER A 157 47.862 23.966 14.988 0.256 +ATOM 303 CB SER A 157 46.847 24.138 15.249 0.008 +ATOM 304 CA THR A 158 50.769 24.419 17.581 0.265 +ATOM 305 CB THR A 158 51.016 25.021 19.015 0.708 +ATOM 306 CA ARG A 159 53.512 22.849 15.323 0.260 +ATOM 307 CB ARG A 159 54.501 20.529 15.358 0.409 +ATOM 308 CA LYS A 160 54.076 26.686 13.956 0.497 +ATOM 309 CB LYS A 160 50.686 26.531 12.290 0.272 +ATOM 310 CA GLN A 161 51.245 28.794 15.768 0.221 +ATOM 311 CB GLN A 161 49.425 28.600 16.732 0.249 +ATOM 312 CA VAL A 162 54.461 28.458 17.353 0.840 +ATOM 313 CB VAL A 162 55.622 27.589 17.687 0.213 +ATOM 314 CA GLU A 163 57.567 29.911 14.967 0.661 +ATOM 315 CB GLU A 163 56.396 28.650 12.240 0.501 +ATOM 316 CA GLU A 164 55.761 32.835 12.908 0.311 +ATOM 317 CB GLU A 164 52.646 32.498 12.877 0.626 +ATOM 318 CA ALA A 165 55.231 33.694 16.617 0.047 +ATOM 319 CB ALA A 165 55.118 33.320 17.255 0.036 +ATOM 320 CA GLY A 166 58.925 33.439 16.047 0.155 +ATOM 321 CA ASP A 167 60.880 35.915 18.094 0.100 +ATOM 322 CB ASP A 167 62.284 36.273 17.263 0.157 +ATOM 323 CA LYS A 168 57.550 36.788 19.351 0.058 +ATOM 324 CB LYS A 168 55.878 37.888 18.107 0.483 +ATOM 325 CA LEU A 169 57.734 33.951 21.769 0.081 +ATOM 326 CB LEU A 169 57.223 32.018 21.698 0.391 +ATOM 327 CA PRO A 170 60.033 33.598 24.918 0.029 +ATOM 328 CB PRO A 170 58.925 34.181 25.362 0.004 +ATOM 329 CA ALA A 171 62.796 31.025 25.057 0.028 +ATOM 330 CB ALA A 171 63.498 31.163 25.104 0.002 +ATOM 331 CA ASP A 172 61.461 29.653 28.323 0.163 +ATOM 332 CB ASP A 172 62.090 30.404 29.555 0.103 +ATOM 333 CA ASP A 173 58.183 29.272 26.538 0.267 +ATOM 334 CB ASP A 173 57.201 30.556 27.133 0.184 +ATOM 335 CA LYS A 174 59.490 27.795 23.356 0.069 +ATOM 336 CB LYS A 174 60.489 27.708 21.071 0.247 +ATOM 337 CA THR A 175 61.310 25.104 25.198 0.076 +ATOM 338 CB THR A 175 62.550 25.203 25.878 0.030 +ATOM 339 CA ALA A 176 58.079 23.920 26.955 0.118 +ATOM 340 CB ALA A 176 58.117 24.271 27.731 0.094 +ATOM 341 CA ILE A 177 55.965 23.380 24.022 0.182 +ATOM 342 CB ILE A 177 56.121 25.116 24.733 1.221 +ATOM 343 CA GLU A 178 58.740 22.177 21.833 0.040 +ATOM 344 CB GLU A 178 59.653 23.284 20.365 0.151 +ATOM 345 CA SER A 179 58.973 19.650 24.471 0.149 +ATOM 346 CB SER A 179 59.733 19.674 25.313 0.093 +ATOM 347 CA ALA A 180 55.254 18.911 25.006 0.023 +ATOM 348 CB ALA A 180 54.793 19.360 25.381 0.082 +ATOM 349 CA LEU A 181 54.816 18.940 21.251 0.010 +ATOM 350 CB LEU A 181 54.458 20.533 20.311 0.024 +ATOM 351 CA THR A 182 57.254 16.093 21.004 0.061 +ATOM 352 CB THR A 182 58.652 15.976 20.960 0.020 +ATOM 353 CA ALA A 183 55.522 14.151 23.790 0.146 +ATOM 354 CB ALA A 183 55.577 14.396 24.470 0.012 +ATOM 355 CA LEU A 184 52.242 14.665 21.985 0.062 +ATOM 356 CB LEU A 184 50.691 15.740 21.745 0.060 +ATOM 357 CA GLU A 185 53.625 13.514 18.757 0.034 +ATOM 358 CB GLU A 185 54.623 13.884 16.960 0.240 +ATOM 359 CA THR A 186 54.614 10.321 20.494 0.053 +ATOM 360 CB THR A 186 55.731 10.010 21.282 0.048 +ATOM 361 CA ALA A 187 51.312 9.798 22.351 0.057 +ATOM 362 CB ALA A 187 51.091 10.230 22.877 0.015 +ATOM 363 CA LEU A 188 49.470 10.146 19.079 0.045 +ATOM 364 CB LEU A 188 48.896 11.919 18.672 0.048 +ATOM 365 CA LYS A 189 51.556 7.276 17.898 0.036 +ATOM 366 CB LYS A 189 53.555 7.940 16.748 0.152 +ATOM 367 CA GLY A 190 49.789 4.964 20.318 0.048 +ATOM 368 CA GLU A 191 46.421 3.704 21.903 0.117 +ATOM 369 CB GLU A 191 45.949 2.450 19.936 0.085 +ATOM 370 CA ASP A 192 46.186 5.294 25.407 0.065 +ATOM 371 CB ASP A 192 47.007 5.204 26.878 0.126 +ATOM 372 CA LYS A 193 43.266 7.575 25.584 0.012 +ATOM 373 CB LYS A 193 41.030 8.326 25.784 0.356 +ATOM 374 CA ALA A 194 44.645 8.916 28.809 0.073 +ATOM 375 CB ALA A 194 44.656 8.519 29.461 0.017 +ATOM 376 CA ALA A 195 48.273 9.412 27.540 0.093 +ATOM 377 CB ALA A 195 48.713 8.820 27.396 0.025 +ATOM 378 CA ILE A 196 46.965 11.496 24.733 0.052 +ATOM 379 CB ILE A 196 46.519 10.469 23.390 0.151 +ATOM 380 CA GLU A 197 44.603 13.193 27.103 0.022 +ATOM 381 CB GLU A 197 42.794 12.525 27.517 0.130 +ATOM 382 CA ALA A 198 47.497 13.642 29.478 0.051 +ATOM 383 CB ALA A 198 48.156 13.280 29.731 0.035 +ATOM 384 CA LYS A 199 50.167 15.863 27.295 0.463 +ATOM 385 CB LYS A 199 52.046 13.592 26.931 0.304 +ATOM 386 CA MET A 200 47.234 17.506 25.619 0.347 +ATOM 387 CB MET A 200 45.491 16.850 24.129 0.509 +ATOM 388 CA GLN A 201 47.160 18.648 29.084 0.131 +ATOM 389 CB GLN A 201 46.416 18.144 31.145 0.586 +ATOM 390 CA GLU A 202 50.852 19.221 29.197 0.082 +ATOM 391 CB GLU A 202 52.877 18.554 29.265 0.339 +ATOM 392 CA LEU A 203 50.651 21.490 26.162 0.091 +ATOM 393 CB LEU A 203 50.490 20.873 24.351 0.443 +ATOM 394 CA ALA A 204 47.725 23.523 27.592 0.122 +ATOM 395 CB ALA A 204 47.061 23.260 27.610 0.034 +ATOM 396 CA GLN A 205 49.600 23.691 30.797 0.088 +ATOM 397 CB GLN A 205 49.177 22.349 32.234 0.154 +ATOM 398 CA VAL A 206 52.376 25.408 29.012 0.306 +ATOM 399 CB VAL A 206 53.422 24.445 28.885 0.133 +ATOM 400 CA SER A 207 51.086 27.471 26.028 0.081 +ATOM 401 CB SER A 207 51.060 26.571 25.191 0.186 +ATOM 402 CA GLN A 208 49.700 30.229 27.992 0.032 +ATOM 403 CB GLN A 208 48.774 30.848 29.772 0.307 +ATOM 404 CA LYS A 209 51.923 32.741 26.206 0.026 +ATOM 405 CB LYS A 209 53.443 34.891 26.040 0.058 +ATOM 406 CA LEU A 210 51.888 31.356 22.640 0.036 +ATOM 407 CB LEU A 210 51.605 30.418 20.939 0.721 +ATOM 408 CA MET A 211 48.071 31.721 22.824 0.016 +ATOM 409 CB MET A 211 47.563 29.468 22.766 0.003 +ATOM 410 CA GLU A 212 48.522 35.260 24.019 0.026 +ATOM 411 CB GLU A 212 49.664 36.667 24.918 0.028 +ATOM 412 CA ILE A 213 50.662 35.811 20.926 0.024 +ATOM 413 CB ILE A 213 52.291 35.703 21.018 0.023 +ATOM 414 CA ALA A 214 48.612 33.756 18.480 0.023 +ATOM 415 CB ALA A 214 48.665 33.026 18.438 0.011 +ATOM 416 CA GLN A 215 45.367 35.360 19.500 0.015 +ATOM 417 CB GLN A 215 44.059 36.501 20.799 0.004 +TER +ATOM 418 CA ASN B 1 35.309 19.035 9.310 0.111 +ATOM 419 CB ASN B 1 35.349 20.696 9.581 0.345 +ATOM 420 CA ARG B 2 36.091 15.380 8.980 0.305 +ATOM 421 CB ARG B 2 35.204 13.488 11.014 0.361 +ATOM 422 CA LEU B 3 39.354 14.595 6.955 1.072 +ATOM 423 CB LEU B 3 40.510 15.824 8.040 0.208 +ATOM 424 CA LEU B 4 40.071 10.671 6.456 1.237 +ATOM 425 CB LEU B 4 37.706 10.571 7.606 8.324 +ATOM 426 CA LEU B 5 43.645 10.132 4.310 0.717 +ATOM 427 CB LEU B 5 44.212 9.193 5.791 0.159 +ATOM 428 CA THR B 6 46.014 9.363 1.110 0.137 +ATOM 429 CB THR B 6 46.843 10.269 0.672 0.040 +ATOM 430 CA GLY B 7 46.515 5.568 0.308 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.00 ENERGY 9.22856E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 LYS 140 GLN 146 1 6 +HELIX 3 H3 GLN 150 ARG 159 1 9 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 LYS 199 1 6 +HELIX 6 H6 MET 200 GLN 208 1 8 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 ILE 95 ALA 100 0 +SHEET 2 B6 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.001 +ATOM 2 CB VAL A 1 2.307 0.511 -0.501 0.004 +ATOM 3 CA LEU A 2 3.037 -3.558 0.000 0.004 +ATOM 4 CB LEU A 2 2.447 -5.318 -0.412 0.011 +ATOM 5 CA LEU A 3 6.594 -2.728 1.309 0.003 +ATOM 6 CB LEU A 3 7.541 -4.446 -0.626 0.002 +ATOM 7 CA LEU A 4 9.937 -0.868 0.502 0.000 +ATOM 8 CB LEU A 4 9.441 0.358 1.673 0.006 +ATOM 9 CA ASP A 5 13.353 -1.164 -1.300 0.001 +ATOM 10 CB ASP A 5 13.039 -1.237 -2.882 0.002 +ATOM 11 CA VAL A 6 15.587 -0.511 1.630 0.001 +ATOM 12 CB VAL A 6 14.824 -0.788 2.798 0.007 +ATOM 13 CA THR A 7 19.271 -0.459 2.599 0.002 +ATOM 14 CB THR A 7 19.931 0.789 2.561 0.006 +ATOM 15 CA PRO A 8 20.065 -3.282 5.076 0.003 +ATOM 16 CB PRO A 8 20.453 -3.643 3.900 0.000 +ATOM 17 CA LEU A 9 23.238 -1.853 6.421 0.003 +ATOM 18 CB LEU A 9 24.195 -3.436 6.883 0.006 +ATOM 19 CA SER A 10 24.773 1.507 6.634 0.002 +ATOM 20 CB SER A 10 24.768 1.957 7.699 0.004 +ATOM 21 CA LEU A 11 26.826 2.893 3.825 0.002 +ATOM 22 CB LEU A 11 26.042 2.112 2.308 0.002 +ATOM 23 CA GLY A 12 30.189 4.644 4.138 0.001 +ATOM 24 CA ILE A 13 33.211 5.030 4.617 0.005 +ATOM 25 CB ILE A 13 33.058 6.898 4.592 0.003 +ATOM 26 CA GLU A 14 36.927 5.554 5.465 0.004 +ATOM 27 CB GLU A 14 38.392 4.468 6.222 0.006 +ATOM 28 CA THR A 15 38.044 7.165 9.415 0.001 +ATOM 29 CB THR A 15 39.098 8.295 11.745 0.005 +ATOM 30 CA MET A 16 42.211 9.667 9.758 0.005 +ATOM 31 CB MET A 16 42.441 11.502 10.629 0.001 +ATOM 32 CA GLY A 17 41.617 7.254 12.604 0.003 +ATOM 33 CA GLY A 18 40.117 4.153 10.951 0.002 +ATOM 34 CA VAL A 19 36.501 4.904 11.565 0.002 +ATOM 35 CB VAL A 19 36.053 6.098 12.385 0.019 +ATOM 36 CA MET A 20 33.488 4.036 9.303 0.000 +ATOM 37 CB MET A 20 31.864 3.177 8.582 0.009 +ATOM 38 CA THR A 21 31.479 7.471 9.283 0.001 +ATOM 39 CB THR A 21 30.185 8.825 9.832 0.000 +ATOM 40 CA THR A 22 28.182 7.029 7.586 0.001 +ATOM 41 CB THR A 22 27.203 6.339 8.264 0.006 +ATOM 42 CA LEU A 23 26.756 8.741 4.606 0.002 +ATOM 43 CB LEU A 23 28.285 9.458 3.546 0.003 +ATOM 44 CA ILE A 24 23.610 6.517 4.115 0.007 +ATOM 45 CB ILE A 24 23.167 6.504 2.447 0.007 +ATOM 46 CA ALA A 25 21.952 4.907 7.207 0.007 +ATOM 47 CB ALA A 25 21.611 5.526 7.697 0.010 +ATOM 48 CA LYS A 26 20.570 1.547 8.296 0.000 +ATOM 49 CB LYS A 26 20.197 -0.119 9.811 0.008 +ATOM 50 CA ASN A 27 17.098 0.957 6.805 0.008 +ATOM 51 CB ASN A 27 16.735 -0.024 8.003 0.007 +ATOM 52 CA THR A 28 17.177 3.793 4.510 0.008 +ATOM 53 CB THR A 28 17.931 4.978 4.420 0.010 +ATOM 54 CA THR A 29 14.496 3.596 1.751 0.009 +ATOM 55 CB THR A 29 13.182 4.081 1.873 0.004 +ATOM 56 CA ILE A 30 16.066 3.634 -2.076 0.001 +ATOM 57 CB ILE A 30 17.257 2.280 -2.320 0.001 +ATOM 58 CA PRO A 31 16.660 6.326 -4.475 0.003 +ATOM 59 CB PRO A 31 15.431 6.137 -5.306 0.004 +ATOM 60 CA THR A 32 18.887 8.517 -2.259 0.001 +ATOM 61 CB THR A 32 18.925 7.771 -0.871 0.002 +ATOM 62 CA LYS A 33 21.309 11.064 -2.650 0.002 +ATOM 63 CB LYS A 33 22.029 12.383 -4.472 0.003 +ATOM 64 CA HIS A 34 23.151 11.846 0.565 0.001 +ATOM 65 CB HIS A 34 21.895 11.095 1.890 0.000 +ATOM 66 CA SER A 35 26.211 13.997 0.868 0.002 +ATOM 67 CB SER A 35 26.284 14.594 -0.341 0.007 +ATOM 68 CA GLN A 36 29.170 14.936 3.158 0.003 +ATOM 69 CB GLN A 36 29.544 14.518 5.165 0.001 +ATOM 70 CA VAL A 37 32.039 17.583 4.338 0.004 +ATOM 71 CB VAL A 37 32.371 18.698 2.835 0.007 +ATOM 72 CA PHE A 38 35.474 15.573 5.191 0.002 +ATOM 73 CB PHE A 38 34.255 14.065 4.516 0.000 +ATOM 74 CA SER A 39 38.728 17.238 3.864 0.003 +ATOM 75 CB SER A 39 39.411 18.347 4.087 0.008 +ATOM 76 CA THR A 40 42.652 16.437 3.949 0.004 +ATOM 77 CB THR A 40 43.730 16.910 3.178 0.003 +ATOM 78 CA ALA A 41 44.378 14.693 6.854 0.001 +ATOM 79 CB ALA A 41 44.577 13.963 7.172 0.002 +ATOM 80 CA GLU A 42 47.076 17.707 6.730 0.001 +ATOM 81 CB GLU A 42 49.032 15.294 5.669 0.002 +ATOM 82 CA ASP A 43 50.012 19.670 4.774 0.002 +ATOM 83 CB ASP A 43 50.075 20.585 6.088 0.005 +ATOM 84 CA ASN A 44 50.085 19.164 1.031 0.004 +ATOM 85 CB ASN A 44 51.494 19.666 0.162 0.003 +ATOM 86 CA GLN A 45 48.506 15.850 1.281 0.002 +ATOM 87 CB GLN A 45 47.128 14.401 2.271 0.002 +ATOM 88 CA SER A 46 48.237 16.052 -2.691 0.008 +ATOM 89 CB SER A 46 48.791 15.271 -3.567 0.005 +ATOM 90 CA ALA A 47 45.969 13.752 -3.985 0.003 +ATOM 91 CB ALA A 47 46.474 12.904 -3.733 0.013 +ATOM 92 CA VAL A 48 44.718 9.764 -2.891 0.003 +ATOM 93 CB VAL A 48 44.044 10.146 -3.302 0.015 +ATOM 94 CA SER A 49 42.078 8.256 -0.657 0.002 +ATOM 95 CB SER A 49 42.257 7.536 -0.490 0.001 +ATOM 96 CA ILE A 50 38.624 6.328 -0.120 0.003 +ATOM 97 CB ILE A 50 37.647 7.579 -1.243 0.010 +ATOM 98 CA HIS A 51 37.437 2.761 1.089 0.001 +ATOM 99 CB HIS A 51 37.926 1.566 2.198 0.008 +ATOM 100 CA VAL A 52 33.860 1.781 0.487 0.003 +ATOM 101 CB VAL A 52 33.056 2.987 -0.340 0.015 +ATOM 102 CA LEU A 53 32.088 0.109 3.547 0.001 +ATOM 103 CB LEU A 53 33.569 0.850 4.697 0.005 +ATOM 104 CA GLN A 54 28.813 -1.509 4.031 0.001 +ATOM 105 CB GLN A 54 27.540 -2.825 3.269 0.000 +ATOM 106 CA GLY A 55 27.259 -0.283 7.383 0.003 +ATOM 107 CA GLU A 56 27.397 -1.304 11.222 0.002 +ATOM 108 CB GLU A 56 25.192 -0.918 11.117 0.005 +ATOM 109 CA ARG A 57 30.809 -1.203 13.195 0.001 +ATOM 110 CB ARG A 57 31.698 -3.692 14.525 0.004 +ATOM 111 CA LYS A 58 32.900 1.903 13.936 0.001 +ATOM 112 CB LYS A 58 30.646 2.632 15.500 0.001 +ATOM 113 CA ARG A 59 36.341 0.245 13.402 0.004 +ATOM 114 CB ARG A 59 38.298 -0.942 15.036 0.002 +ATOM 115 CA ALA A 60 36.227 0.615 9.699 0.001 +ATOM 116 CB ALA A 60 36.740 1.079 9.363 0.004 +ATOM 117 CA ALA A 61 38.128 -2.580 9.242 0.003 +ATOM 118 CB ALA A 61 38.697 -2.679 9.661 0.013 +ATOM 119 CA ASP A 62 35.205 -4.202 10.995 0.003 +ATOM 120 CB ASP A 62 35.692 -4.303 12.564 0.002 +ATOM 121 CA ASN A 63 32.888 -3.371 8.139 0.005 +ATOM 122 CB ASN A 63 32.270 -2.009 8.818 0.003 +ATOM 123 CA LYS A 64 32.468 -4.733 4.606 0.000 +ATOM 124 CB LYS A 64 31.936 -6.385 2.606 0.001 +ATOM 125 CA SER A 65 34.729 -3.081 2.130 0.002 +ATOM 126 CB SER A 65 35.802 -3.010 1.769 0.033 +ATOM 127 CA LEU A 66 32.826 -2.452 -1.065 0.005 +ATOM 128 CB LEU A 66 30.971 -2.456 -0.408 0.000 +ATOM 129 CA GLY A 67 36.075 -1.055 -2.616 0.001 +ATOM 130 CA GLN A 68 38.636 1.790 -3.021 0.005 +ATOM 131 CB GLN A 68 40.270 1.754 -1.841 0.004 +ATOM 132 CA PHE A 69 38.861 5.167 -4.983 0.002 +ATOM 133 CB PHE A 69 37.198 5.984 -5.830 0.001 +ATOM 134 CA ASN A 70 41.707 7.797 -5.435 0.001 +ATOM 135 CB ASN A 70 43.154 7.122 -4.912 0.007 +ATOM 136 CA LEU A 71 41.109 11.371 -6.076 0.006 +ATOM 137 CB LEU A 71 40.005 13.067 -6.111 0.003 +ATOM 138 CA ASP A 72 44.214 13.090 -7.211 0.002 +ATOM 139 CB ASP A 72 45.013 12.585 -8.423 0.005 +ATOM 140 CA GLY A 73 45.258 16.613 -8.206 0.009 +ATOM 141 CA ILE A 74 45.015 18.352 -5.061 0.002 +ATOM 142 CB ILE A 74 45.864 18.581 -3.109 0.003 +ATOM 143 CA ASN A 75 46.391 21.872 -4.908 0.002 +ATOM 144 CB ASN A 75 45.943 22.571 -6.193 0.004 +ATOM 145 CA PRO A 76 48.844 22.555 -2.184 0.001 +ATOM 146 CB PRO A 76 49.600 23.032 -3.128 0.001 +ATOM 147 CA ALA A 77 47.068 23.760 0.999 0.001 +ATOM 148 CB ALA A 77 46.319 23.703 0.843 0.000 +ATOM 149 CA PRO A 78 46.903 23.235 4.886 0.002 +ATOM 150 CB PRO A 78 46.847 24.702 4.754 0.001 +ATOM 151 CA ARG A 79 45.589 20.398 6.979 0.002 +ATOM 152 CB ARG A 79 45.400 19.144 9.357 0.002 +ATOM 153 CA GLY A 80 41.761 20.579 6.751 0.001 +ATOM 154 CA MET A 81 41.312 23.334 4.013 0.006 +ATOM 155 CB MET A 81 42.102 25.297 4.589 0.000 +ATOM 156 CA PRO A 82 39.979 21.173 0.736 0.004 +ATOM 157 CB PRO A 82 41.647 21.138 1.016 0.003 +ATOM 158 CA GLN A 83 36.219 20.679 0.868 0.001 +ATOM 159 CB GLN A 83 35.851 22.474 0.424 0.003 +ATOM 160 CA ILE A 84 36.948 17.422 -2.249 0.007 +ATOM 161 CB ILE A 84 37.769 16.376 -2.088 0.002 +ATOM 162 CA GLU A 85 32.051 17.617 -2.550 0.005 +ATOM 163 CB GLU A 85 30.414 17.772 -2.769 0.002 +ATOM 164 CA VAL A 86 30.482 13.463 -1.897 0.001 +ATOM 165 CB VAL A 86 30.384 12.504 -2.161 0.002 +ATOM 166 CA THR A 87 26.922 11.958 -1.893 0.004 +ATOM 167 CB THR A 87 27.315 12.892 -3.458 0.000 +ATOM 168 CA PHE A 88 26.668 7.867 -1.963 0.004 +ATOM 169 CB PHE A 88 28.041 7.079 -0.673 0.008 +ATOM 170 CA ASP A 89 24.028 8.033 -4.470 0.005 +ATOM 171 CB ASP A 89 23.223 8.582 -6.032 0.010 +ATOM 172 CA ILE A 90 21.597 5.005 -4.803 0.005 +ATOM 173 CB ILE A 90 21.743 3.848 -3.410 0.006 +ATOM 174 CA ASP A 91 19.450 4.575 -7.860 0.001 +ATOM 175 CB ASP A 91 20.149 3.889 -9.060 0.009 +ATOM 176 CA ALA A 92 16.141 2.863 -8.389 0.010 +ATOM 177 CB ALA A 92 15.563 3.011 -8.797 0.006 +ATOM 178 CA ASP A 93 17.924 -0.041 -9.872 0.001 +ATOM 179 CB ASP A 93 18.010 0.109 -11.433 0.004 +ATOM 180 CA GLY A 94 19.815 -0.389 -6.714 0.005 +ATOM 181 CA ILE A 95 23.212 0.816 -7.859 0.002 +ATOM 182 CB ILE A 95 23.376 0.460 -9.615 0.003 +ATOM 183 CA LEU A 96 25.469 2.708 -5.579 0.001 +ATOM 184 CB LEU A 96 26.277 2.980 -3.847 0.003 +ATOM 185 CA HIS A 97 26.993 5.522 -7.546 0.001 +ATOM 186 CB HIS A 97 25.946 5.297 -9.117 0.007 +ATOM 187 CA VAL A 98 29.854 6.870 -5.410 0.001 +ATOM 188 CB VAL A 98 30.653 7.331 -3.990 0.003 +ATOM 189 CA SER A 99 31.866 10.244 -6.437 0.001 +ATOM 190 CB SER A 99 31.195 11.184 -7.302 0.001 +ATOM 191 CA ALA A 100 34.711 13.288 -5.471 0.003 +ATOM 192 CB ALA A 100 34.812 13.569 -6.103 0.022 +ATOM 193 CA LYS A 101 35.021 16.869 -5.945 0.001 +ATOM 194 CB LYS A 101 33.080 17.552 -7.418 0.006 +ATOM 195 CA ASP A 102 36.523 20.968 -7.001 0.001 +ATOM 196 CB ASP A 102 36.946 23.042 -8.144 0.002 +ATOM 197 CA LYS A 103 35.039 23.934 -4.967 0.003 +ATOM 198 CB LYS A 103 33.352 22.015 -3.134 0.001 +ATOM 199 CA ASN A 104 38.761 23.628 -5.706 0.007 +ATOM 200 CB ASN A 104 40.337 24.346 -5.797 0.001 +ATOM 201 CA SER A 105 40.075 22.417 -9.520 0.001 +ATOM 202 CB SER A 105 40.945 21.338 -9.715 0.009 +ATOM 203 CA GLY A 106 36.831 20.400 -10.191 0.001 +ATOM 204 CA LYS A 107 38.313 17.061 -10.442 0.001 +ATOM 205 CB LYS A 107 40.704 17.261 -11.017 0.002 +ATOM 206 CA GLU A 108 35.775 14.540 -9.932 0.004 +ATOM 207 CB GLU A 108 33.661 14.004 -10.008 0.002 +ATOM 208 CA GLN A 109 36.222 10.647 -9.297 0.003 +ATOM 209 CB GLN A 109 38.376 9.966 -10.281 0.001 +ATOM 210 CA LYS A 110 33.532 7.896 -9.712 0.003 +ATOM 211 CB LYS A 110 31.524 8.726 -10.592 0.004 +ATOM 212 CA ILE A 111 33.149 4.347 -8.388 0.001 +ATOM 213 CB ILE A 111 33.833 3.723 -6.826 0.002 +ATOM 214 CA THR A 112 30.061 2.469 -9.100 0.003 +ATOM 215 CB THR A 112 29.370 2.673 -10.246 0.000 +ATOM 216 CA ILE A 113 28.663 -0.784 -7.393 0.005 +ATOM 217 CB ILE A 113 29.464 -0.493 -5.904 0.004 +ATOM 218 CA LYS A 114 26.508 -3.432 -8.469 0.010 +ATOM 219 CB LYS A 114 27.514 -5.235 -9.585 0.002 +ATOM 220 CA ALA A 115 23.407 -3.821 -6.386 0.003 +ATOM 221 CB ALA A 115 22.681 -3.788 -6.537 0.012 +ATOM 222 CA SER A 116 24.397 -7.344 -5.789 0.001 +ATOM 223 CB SER A 116 24.622 -7.924 -6.693 0.005 +ATOM 224 CA SER A 117 27.611 -6.256 -4.108 0.000 +ATOM 225 CB SER A 117 28.242 -5.715 -4.838 0.003 +ATOM 226 CA GLY A 118 28.081 -6.192 -0.292 0.002 +ATOM 227 CA LEU A 119 26.868 -8.648 2.393 0.003 +ATOM 228 CB LEU A 119 27.871 -8.187 3.960 0.001 +ATOM 229 CA ASN A 120 24.831 -11.529 1.579 0.004 +ATOM 230 CB ASN A 120 25.118 -12.902 2.066 0.007 +ATOM 231 CA GLU A 121 22.323 -10.725 4.716 0.004 +ATOM 232 CB GLU A 121 19.858 -12.405 3.446 0.002 +ATOM 233 CA ASP A 122 22.991 -14.079 6.364 0.005 +ATOM 234 CB ASP A 122 22.463 -15.651 6.220 0.004 +ATOM 235 CA GLU A 123 25.800 -11.881 6.259 0.004 +ATOM 236 CB GLU A 123 27.205 -12.252 4.808 0.002 +ATOM 237 CA ILE A 124 23.995 -8.649 6.840 0.007 +ATOM 238 CB ILE A 124 22.581 -8.528 5.791 0.002 +ATOM 239 CA GLN A 125 22.882 -9.308 10.749 0.003 +ATOM 240 CB GLN A 125 21.230 -11.959 10.086 0.001 +ATOM 241 CA LYS A 126 25.946 -11.197 11.489 0.002 +ATOM 242 CB LYS A 126 28.152 -12.126 11.389 0.001 +ATOM 243 CA MET A 127 26.183 -7.430 10.668 0.002 +ATOM 244 CB MET A 127 28.827 -7.686 10.601 0.001 +ATOM 245 CA VAL A 128 23.439 -6.561 13.780 0.004 +ATOM 246 CB VAL A 128 22.308 -6.306 12.974 0.011 +ATOM 247 CA ARG A 129 24.534 -9.863 15.129 0.001 +ATOM 248 CB ARG A 129 23.778 -12.235 14.256 0.000 +ATOM 249 CA ASP A 130 27.860 -8.653 15.970 0.003 +ATOM 250 CB ASP A 130 28.958 -9.564 15.273 0.005 +ATOM 251 CA ALA A 131 27.582 -4.783 15.736 0.004 +ATOM 252 CB ALA A 131 27.086 -4.216 15.511 0.010 +ATOM 253 CA GLU A 132 26.406 -4.092 19.612 0.008 +ATOM 254 CB GLU A 132 23.659 -5.688 19.084 0.005 +ATOM 255 CA ALA A 133 27.708 -7.595 20.686 0.003 +ATOM 256 CB ALA A 133 27.799 -8.321 20.439 0.002 +ATOM 257 CA ASN A 134 30.494 -5.288 20.389 0.001 +ATOM 258 CB ASN A 134 31.343 -6.215 19.614 0.000 +ATOM 259 CA ALA A 135 28.384 -2.191 21.033 0.001 +ATOM 260 CB ALA A 135 27.722 -1.922 21.448 0.001 +ATOM 261 CA GLU A 136 30.717 0.244 23.188 0.001 +ATOM 262 CB GLU A 136 30.774 -1.788 25.596 0.000 +ATOM 263 CA ALA A 137 33.852 -1.867 22.265 0.002 +ATOM 264 CB ALA A 137 34.127 -2.605 22.126 0.005 +ATOM 265 CA ASP A 138 32.721 0.686 19.804 0.003 +ATOM 266 CB ASP A 138 32.237 -0.396 18.421 0.001 +ATOM 267 CA ARG A 139 31.817 3.090 22.412 0.005 +ATOM 268 CB ARG A 139 29.986 4.624 24.048 0.002 +ATOM 269 CA LYS A 140 35.473 2.817 23.123 0.004 +ATOM 270 CB LYS A 140 35.718 2.053 25.711 0.001 +ATOM 271 CA PHE A 141 37.038 2.260 19.675 0.001 +ATOM 272 CB PHE A 141 37.654 2.725 17.624 0.010 +ATOM 273 CA GLU A 142 36.780 6.338 18.891 0.001 +ATOM 274 CB GLU A 142 33.540 6.203 18.871 0.003 +ATOM 275 CA GLU A 143 36.293 7.339 22.498 0.004 +ATOM 276 CB GLU A 143 35.858 7.074 24.361 0.001 +ATOM 277 CA LEU A 144 39.748 6.773 21.476 0.004 +ATOM 278 CB LEU A 144 41.164 5.489 21.368 0.005 +ATOM 279 CA VAL A 145 39.552 8.350 17.925 0.002 +ATOM 280 CB VAL A 145 39.427 7.559 16.762 0.010 +ATOM 281 CA GLN A 146 37.967 11.466 19.094 0.003 +ATOM 282 CB GLN A 146 36.380 12.752 19.711 0.001 +ATOM 283 CA THR A 147 40.511 11.478 21.953 0.001 +ATOM 284 CB THR A 147 41.046 11.061 23.019 0.017 +ATOM 285 CA ARG A 148 43.844 13.014 20.327 0.001 +ATOM 286 CB ARG A 148 43.876 9.534 18.047 0.002 +ATOM 287 CA ASN A 149 42.073 13.191 16.798 0.002 +ATOM 288 CB ASN A 149 41.298 12.401 15.460 0.011 +ATOM 289 CA GLN A 150 41.638 15.896 19.243 0.002 +ATOM 290 CB GLN A 150 40.073 15.927 20.522 0.001 +ATOM 291 CA GLY A 151 45.379 15.975 19.814 0.000 +ATOM 292 CA ASP A 152 46.405 15.956 16.256 0.004 +ATOM 293 CB ASP A 152 46.592 15.203 14.800 0.001 +ATOM 294 CA HIS A 153 44.747 19.177 16.279 0.003 +ATOM 295 CB HIS A 153 43.577 20.695 16.308 0.002 +ATOM 296 CA LEU A 154 46.799 20.110 19.294 0.001 +ATOM 297 CB LEU A 154 46.364 20.248 21.115 0.002 +ATOM 298 CA LEU A 155 49.954 19.117 17.518 0.002 +ATOM 299 CB LEU A 155 51.166 17.620 17.384 0.001 +ATOM 300 CA HIS A 156 49.422 20.442 14.190 0.000 +ATOM 301 CB HIS A 156 49.038 20.421 12.331 0.002 +ATOM 302 CA SER A 157 48.018 23.612 15.552 0.005 +ATOM 303 CB SER A 157 46.970 23.786 15.824 0.014 +ATOM 304 CA THR A 158 50.937 23.954 18.118 0.002 +ATOM 305 CB THR A 158 51.176 24.649 19.568 0.003 +ATOM 306 CA ARG A 159 53.628 22.506 15.845 0.002 +ATOM 307 CB ARG A 159 54.616 20.228 15.866 0.001 +ATOM 308 CA LYS A 160 54.175 26.290 14.664 0.001 +ATOM 309 CB LYS A 160 50.779 26.229 12.920 0.001 +ATOM 310 CA GLN A 161 51.419 28.353 16.364 0.001 +ATOM 311 CB GLN A 161 49.588 28.201 17.366 0.002 +ATOM 312 CA VAL A 162 54.577 28.072 18.148 0.003 +ATOM 313 CB VAL A 162 55.728 27.202 18.357 0.005 +ATOM 314 CA GLU A 163 57.769 29.502 15.673 0.001 +ATOM 315 CB GLU A 163 56.547 28.327 12.865 0.003 +ATOM 316 CA GLU A 164 55.911 32.588 13.678 0.010 +ATOM 317 CB GLU A 164 52.720 32.216 13.621 0.002 +ATOM 318 CA ALA A 165 55.396 33.310 17.377 0.003 +ATOM 319 CB ALA A 165 55.252 32.906 18.034 0.009 +ATOM 320 CA GLY A 166 59.062 33.075 16.854 0.002 +ATOM 321 CA ASP A 167 60.957 35.522 18.901 0.005 +ATOM 322 CB ASP A 167 62.381 35.865 18.102 0.001 +ATOM 323 CA LYS A 168 57.711 36.285 20.169 0.008 +ATOM 324 CB LYS A 168 56.055 37.432 18.997 0.001 +ATOM 325 CA LEU A 169 57.866 33.512 22.551 0.003 +ATOM 326 CB LEU A 169 57.383 31.568 22.414 0.005 +ATOM 327 CA PRO A 170 60.141 33.016 25.681 0.001 +ATOM 328 CB PRO A 170 59.056 33.601 26.146 0.006 +ATOM 329 CA ALA A 171 62.941 30.447 25.793 0.002 +ATOM 330 CB ALA A 171 63.630 30.595 25.829 0.009 +ATOM 331 CA ASP A 172 61.551 29.031 28.981 0.006 +ATOM 332 CB ASP A 172 62.205 29.735 30.236 0.003 +ATOM 333 CA ASP A 173 58.361 28.689 27.177 0.002 +ATOM 334 CB ASP A 173 57.370 29.942 27.824 0.002 +ATOM 335 CA LYS A 174 59.664 27.299 24.056 0.002 +ATOM 336 CB LYS A 174 60.610 27.226 21.763 0.001 +ATOM 337 CA THR A 175 61.395 24.526 25.778 0.009 +ATOM 338 CB THR A 175 62.665 24.619 26.465 0.012 +ATOM 339 CA ALA A 176 58.225 23.320 27.519 0.006 +ATOM 340 CB ALA A 176 58.269 23.642 28.282 0.011 +ATOM 341 CA ILE A 177 56.131 22.829 24.529 0.005 +ATOM 342 CB ILE A 177 56.267 24.485 25.394 0.002 +ATOM 343 CA GLU A 178 58.905 21.654 22.380 0.002 +ATOM 344 CB GLU A 178 59.778 22.791 20.936 0.000 +ATOM 345 CA SER A 179 59.097 19.139 24.925 0.000 +ATOM 346 CB SER A 179 59.854 19.116 25.768 0.001 +ATOM 347 CA ALA A 180 55.398 18.356 25.444 0.005 +ATOM 348 CB ALA A 180 54.913 18.764 25.850 0.020 +ATOM 349 CA LEU A 181 54.961 18.453 21.717 0.001 +ATOM 350 CB LEU A 181 54.595 20.056 20.806 0.001 +ATOM 351 CA THR A 182 57.374 15.628 21.412 0.007 +ATOM 352 CB THR A 182 58.773 15.508 21.359 0.002 +ATOM 353 CA ALA A 183 55.631 13.627 24.126 0.002 +ATOM 354 CB ALA A 183 55.699 13.845 24.828 0.003 +ATOM 355 CA LEU A 184 52.395 14.166 22.305 0.003 +ATOM 356 CB LEU A 184 50.838 15.237 22.125 0.010 +ATOM 357 CA GLU A 185 53.776 13.084 19.139 0.002 +ATOM 358 CB GLU A 185 54.749 13.473 17.351 0.004 +ATOM 359 CA THR A 186 54.739 9.870 20.761 0.001 +ATOM 360 CB THR A 186 55.847 9.537 21.539 0.007 +ATOM 361 CA ALA A 187 51.449 9.317 22.603 0.009 +ATOM 362 CB ALA A 187 51.216 9.723 23.156 0.013 +ATOM 363 CA LEU A 188 49.628 9.711 19.336 0.004 +ATOM 364 CB LEU A 188 49.035 11.474 18.983 0.003 +ATOM 365 CA LYS A 189 51.691 6.877 18.146 0.000 +ATOM 366 CB LYS A 189 53.658 7.546 16.992 0.002 +ATOM 367 CA GLY A 190 49.900 4.522 20.443 0.007 +ATOM 368 CA GLU A 191 46.594 3.226 22.066 0.005 +ATOM 369 CB GLU A 191 46.094 2.010 20.068 0.002 +ATOM 370 CA ASP A 192 46.247 4.749 25.556 0.004 +ATOM 371 CB ASP A 192 47.118 4.610 27.024 0.002 +ATOM 372 CA LYS A 193 43.428 6.988 25.797 0.008 +ATOM 373 CB LYS A 193 41.210 7.731 26.019 0.021 +ATOM 374 CA ALA A 194 44.768 8.287 29.046 0.004 +ATOM 375 CB ALA A 194 44.786 7.872 29.689 0.011 +ATOM 376 CA ALA A 195 48.380 8.802 27.781 0.004 +ATOM 377 CB ALA A 195 48.841 8.219 27.629 0.006 +ATOM 378 CA ILE A 196 47.063 10.952 25.035 0.001 +ATOM 379 CB ILE A 196 46.665 9.922 23.696 0.000 +ATOM 380 CA GLU A 197 44.744 12.555 27.455 0.006 +ATOM 381 CB GLU A 197 42.955 11.916 27.838 0.001 +ATOM 382 CA ALA A 198 47.624 13.020 29.778 0.010 +ATOM 383 CB ALA A 198 48.275 12.629 30.054 0.003 +ATOM 384 CA LYS A 199 50.285 15.215 27.711 0.002 +ATOM 385 CB LYS A 199 52.139 13.022 27.255 0.007 +ATOM 386 CA MET A 200 47.342 16.857 26.113 0.005 +ATOM 387 CB MET A 200 45.659 16.304 24.602 0.001 +ATOM 388 CA GLN A 201 47.356 17.997 29.531 0.003 +ATOM 389 CB GLN A 201 46.581 17.476 31.529 0.009 +ATOM 390 CA GLU A 202 50.935 18.545 29.615 0.001 +ATOM 391 CB GLU A 202 52.957 17.909 29.709 0.002 +ATOM 392 CA LEU A 203 50.789 20.904 26.691 0.006 +ATOM 393 CB LEU A 203 50.610 20.264 24.873 0.017 +ATOM 394 CA ALA A 204 47.873 22.886 28.180 0.003 +ATOM 395 CB ALA A 204 47.200 22.642 28.175 0.011 +ATOM 396 CA GLN A 205 49.773 22.984 31.332 0.001 +ATOM 397 CB GLN A 205 49.322 21.653 32.745 0.000 +ATOM 398 CA VAL A 206 52.450 24.735 29.612 0.002 +ATOM 399 CB VAL A 206 53.519 23.796 29.461 0.003 +ATOM 400 CA SER A 207 51.190 26.891 26.709 0.002 +ATOM 401 CB SER A 207 51.194 26.027 25.845 0.007 +ATOM 402 CA GLN A 208 49.878 29.603 28.694 0.003 +ATOM 403 CB GLN A 208 48.932 30.178 30.442 0.000 +ATOM 404 CA LYS A 209 52.038 32.134 26.964 0.001 +ATOM 405 CB LYS A 209 53.560 34.283 26.840 0.002 +ATOM 406 CA LEU A 210 52.006 30.851 23.369 0.002 +ATOM 407 CB LEU A 210 51.682 29.994 21.623 0.001 +ATOM 408 CA MET A 211 48.192 31.212 23.562 0.002 +ATOM 409 CB MET A 211 47.691 28.953 23.453 0.009 +ATOM 410 CA GLU A 212 48.675 34.704 24.832 0.003 +ATOM 411 CB GLU A 212 49.794 36.090 25.750 0.002 +ATOM 412 CA ILE A 213 50.788 35.325 21.753 0.001 +ATOM 413 CB ILE A 213 52.417 35.235 21.842 0.003 +ATOM 414 CA ALA A 214 48.733 33.324 19.277 0.003 +ATOM 415 CB ALA A 214 48.791 32.597 19.208 0.002 +ATOM 416 CA GLN A 215 45.497 34.918 20.316 0.002 +ATOM 417 CB GLN A 215 44.194 36.021 21.634 0.001 +TER +ATOM 418 CA ASN B 1 35.470 18.750 9.772 0.000 +ATOM 419 CB ASN B 1 35.480 20.408 10.069 0.004 +ATOM 420 CA ARG B 2 36.256 15.208 9.390 0.003 +ATOM 421 CB ARG B 2 35.344 13.281 11.358 0.001 +ATOM 422 CA LEU B 3 39.435 14.277 7.362 0.003 +ATOM 423 CB LEU B 3 40.621 15.581 8.439 0.003 +ATOM 424 CA LEU B 4 40.113 10.554 6.819 0.002 +ATOM 425 CB LEU B 4 37.843 10.382 8.158 0.004 +ATOM 426 CA LEU B 5 43.675 9.986 4.622 0.001 +ATOM 427 CB LEU B 5 44.311 9.058 6.031 0.001 +ATOM 428 CA THR B 6 46.121 9.324 1.464 0.001 +ATOM 429 CB THR B 6 46.968 10.228 0.972 0.000 +ATOM 430 CA GLY B 7 46.653 5.540 0.473 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.10 ENERGY 7.51282E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 LYS 140 GLN 146 1 6 +HELIX 3 H3 GLN 150 ARG 159 1 9 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 LYS 199 1 6 +HELIX 6 H6 MET 200 GLN 208 1 8 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 ILE 95 ALA 100 0 +SHEET 2 B6 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.042 +ATOM 2 CB VAL A 1 2.330 0.497 -0.495 0.020 +ATOM 3 CA LEU A 2 3.050 -3.578 0.000 0.137 +ATOM 4 CB LEU A 2 2.458 -5.340 -0.423 0.011 +ATOM 5 CA LEU A 3 6.622 -2.777 1.286 0.156 +ATOM 6 CB LEU A 3 7.551 -4.457 -0.617 0.066 +ATOM 7 CA LEU A 4 9.949 -0.887 0.499 0.007 +ATOM 8 CB LEU A 4 9.462 0.345 1.678 0.010 +ATOM 9 CA ASP A 5 13.365 -1.185 -1.296 0.005 +ATOM 10 CB ASP A 5 13.051 -1.255 -2.882 0.004 +ATOM 11 CA VAL A 6 15.606 -0.528 1.637 0.001 +ATOM 12 CB VAL A 6 14.843 -0.801 2.796 0.007 +ATOM 13 CA THR A 7 19.280 -0.480 2.598 0.006 +ATOM 14 CB THR A 7 19.948 0.763 2.559 0.006 +ATOM 15 CA PRO A 8 20.074 -3.304 5.074 0.005 +ATOM 16 CB PRO A 8 20.467 -3.666 3.898 0.001 +ATOM 17 CA LEU A 9 23.253 -1.871 6.429 0.013 +ATOM 18 CB LEU A 9 24.207 -3.456 6.877 0.004 +ATOM 19 CA SER A 10 24.781 1.489 6.636 0.021 +ATOM 20 CB SER A 10 24.775 1.934 7.700 0.011 +ATOM 21 CA LEU A 11 26.863 2.876 3.823 0.306 +ATOM 22 CB LEU A 11 26.056 2.094 2.308 0.004 +ATOM 23 CA GLY A 12 30.132 4.603 4.174 0.192 +ATOM 24 CA ILE A 13 33.290 5.042 4.546 0.309 +ATOM 25 CB ILE A 13 33.086 6.911 4.595 0.434 +ATOM 26 CA GLU A 14 36.917 5.532 5.511 0.848 +ATOM 27 CB GLU A 14 38.411 4.446 6.245 0.085 +ATOM 28 CA THR A 15 38.144 7.200 9.430 0.080 +ATOM 29 CB THR A 15 39.081 8.289 11.724 0.924 +ATOM 30 CA MET A 16 42.161 9.603 9.764 0.443 +ATOM 31 CB MET A 16 42.442 11.467 10.638 0.101 +ATOM 32 CA GLY A 17 41.699 7.184 12.616 0.404 +ATOM 33 CA GLY A 18 40.123 4.125 10.965 0.042 +ATOM 34 CA VAL A 19 36.516 4.865 11.584 0.009 +ATOM 35 CB VAL A 19 36.063 6.055 12.391 0.028 +ATOM 36 CA MET A 20 33.508 4.019 9.302 0.023 +ATOM 37 CB MET A 20 31.868 3.160 8.580 0.049 +ATOM 38 CA THR A 21 31.486 7.449 9.300 0.020 +ATOM 39 CB THR A 21 30.209 8.788 9.838 0.082 +ATOM 40 CA THR A 22 28.196 6.999 7.600 0.006 +ATOM 41 CB THR A 22 27.211 6.317 8.274 0.006 +ATOM 42 CA LEU A 23 26.764 8.719 4.609 0.002 +ATOM 43 CB LEU A 23 28.297 9.439 3.561 0.003 +ATOM 44 CA ILE A 24 23.627 6.489 4.128 0.021 +ATOM 45 CB ILE A 24 23.185 6.478 2.459 0.007 +ATOM 46 CA ALA A 25 21.968 4.888 7.225 0.010 +ATOM 47 CB ALA A 25 21.635 5.510 7.708 0.024 +ATOM 48 CA LYS A 26 20.576 1.520 8.289 0.010 +ATOM 49 CB LYS A 26 20.208 -0.146 9.823 0.022 +ATOM 50 CA ASN A 27 17.120 0.930 6.812 0.003 +ATOM 51 CB ASN A 27 16.756 -0.056 8.004 0.014 +ATOM 52 CA THR A 28 17.188 3.764 4.503 0.076 +ATOM 53 CB THR A 28 17.943 4.949 4.422 0.007 +ATOM 54 CA THR A 29 14.533 3.580 1.743 0.024 +ATOM 55 CB THR A 29 13.206 4.060 1.870 0.029 +ATOM 56 CA ILE A 30 16.081 3.604 -2.053 0.020 +ATOM 57 CB ILE A 30 17.266 2.265 -2.312 0.021 +ATOM 58 CA PRO A 31 16.669 6.324 -4.474 0.030 +ATOM 59 CB PRO A 31 15.450 6.130 -5.294 0.012 +ATOM 60 CA THR A 32 18.893 8.475 -2.243 0.030 +ATOM 61 CB THR A 32 18.938 7.748 -0.863 0.010 +ATOM 62 CA LYS A 33 21.325 11.062 -2.634 0.014 +ATOM 63 CB LYS A 33 22.050 12.378 -4.462 0.026 +ATOM 64 CA HIS A 34 23.170 11.831 0.574 0.006 +ATOM 65 CB HIS A 34 21.908 11.074 1.902 0.003 +ATOM 66 CA SER A 35 26.220 13.985 0.884 0.024 +ATOM 67 CB SER A 35 26.291 14.573 -0.314 0.044 +ATOM 68 CA GLN A 36 29.191 14.924 3.172 0.029 +ATOM 69 CB GLN A 36 29.561 14.498 5.181 0.004 +ATOM 70 CA VAL A 37 32.048 17.554 4.344 0.012 +ATOM 71 CB VAL A 37 32.379 18.672 2.863 0.064 +ATOM 72 CA PHE A 38 35.487 15.560 5.212 0.053 +ATOM 73 CB PHE A 38 34.266 14.054 4.522 0.076 +ATOM 74 CA SER A 39 38.761 17.220 3.896 0.005 +ATOM 75 CB SER A 39 39.429 18.312 4.104 0.038 +ATOM 76 CA THR A 40 42.649 16.405 3.961 0.017 +ATOM 77 CB THR A 40 43.740 16.885 3.192 0.012 +ATOM 78 CA ALA A 41 44.414 14.692 6.869 0.168 +ATOM 79 CB ALA A 41 44.593 13.947 7.189 0.028 +ATOM 80 CA GLU A 42 47.107 17.649 6.736 0.163 +ATOM 81 CB GLU A 42 49.039 15.279 5.691 0.050 +ATOM 82 CA ASP A 43 50.019 19.645 4.796 0.005 +ATOM 83 CB ASP A 43 50.083 20.557 6.114 0.020 +ATOM 84 CA ASN A 44 50.100 19.146 1.050 0.012 +ATOM 85 CB ASN A 44 51.513 19.646 0.181 0.003 +ATOM 86 CA GLN A 45 48.510 15.826 1.292 0.036 +ATOM 87 CB GLN A 45 47.139 14.375 2.282 0.015 +ATOM 88 CA SER A 46 48.274 16.061 -2.668 0.240 +ATOM 89 CB SER A 46 48.812 15.273 -3.546 0.082 +ATOM 90 CA ALA A 47 45.936 13.688 -3.942 0.769 +ATOM 91 CB ALA A 47 46.478 12.900 -3.713 0.073 +ATOM 92 CA VAL A 48 44.829 9.725 -2.958 0.625 +ATOM 93 CB VAL A 48 44.076 10.138 -3.175 3.089 +ATOM 94 CA SER A 49 42.070 8.261 -0.639 0.057 +ATOM 95 CB SER A 49 42.269 7.509 -0.473 0.072 +ATOM 96 CA ILE A 50 38.642 6.306 -0.116 0.036 +ATOM 97 CB ILE A 50 37.658 7.561 -1.238 0.003 +ATOM 98 CA HIS A 51 37.453 2.752 1.080 0.049 +ATOM 99 CB HIS A 51 37.947 1.538 2.200 0.018 +ATOM 100 CA VAL A 52 33.865 1.769 0.494 0.002 +ATOM 101 CB VAL A 52 33.063 2.966 -0.323 0.046 +ATOM 102 CA LEU A 53 32.119 0.085 3.551 0.013 +ATOM 103 CB LEU A 53 33.596 0.782 4.710 0.769 +ATOM 104 CA GLN A 54 28.823 -1.527 4.038 0.044 +ATOM 105 CB GLN A 54 27.549 -2.847 3.266 0.012 +ATOM 106 CA GLY A 55 27.282 -0.324 7.392 0.057 +ATOM 107 CA GLU A 56 27.427 -1.324 11.227 0.014 +ATOM 108 CB GLU A 56 25.209 -0.949 11.121 0.002 +ATOM 109 CA ARG A 57 30.817 -1.232 13.184 0.018 +ATOM 110 CB ARG A 57 31.707 -3.722 14.525 0.005 +ATOM 111 CA LYS A 58 32.908 1.879 13.948 0.026 +ATOM 112 CB LYS A 58 30.662 2.599 15.504 0.003 +ATOM 113 CA ARG A 59 36.348 0.216 13.402 0.009 +ATOM 114 CB ARG A 59 38.311 -0.972 15.040 0.003 +ATOM 115 CA ALA A 60 36.243 0.599 9.705 0.004 +ATOM 116 CB ALA A 60 36.757 1.047 9.362 0.009 +ATOM 117 CA ALA A 61 38.146 -2.610 9.236 0.004 +ATOM 118 CB ALA A 61 38.716 -2.701 9.670 0.016 +ATOM 119 CA ASP A 62 35.222 -4.235 10.994 0.004 +ATOM 120 CB ASP A 62 35.705 -4.334 12.565 0.004 +ATOM 121 CA ASN A 63 32.910 -3.396 8.135 0.003 +ATOM 122 CB ASN A 63 32.282 -2.033 8.813 0.003 +ATOM 123 CA LYS A 64 32.486 -4.753 4.599 0.001 +ATOM 124 CB LYS A 64 31.952 -6.403 2.602 0.001 +ATOM 125 CA SER A 65 34.744 -3.107 2.132 0.005 +ATOM 126 CB SER A 65 35.817 -3.028 1.785 0.030 +ATOM 127 CA LEU A 66 32.851 -2.461 -1.064 0.006 +ATOM 128 CB LEU A 66 30.987 -2.473 -0.408 0.000 +ATOM 129 CA GLY A 67 36.090 -1.074 -2.607 0.008 +ATOM 130 CA GLN A 68 38.646 1.778 -3.032 0.013 +ATOM 131 CB GLN A 68 40.288 1.735 -1.842 0.004 +ATOM 132 CA PHE A 69 38.883 5.144 -4.979 0.049 +ATOM 133 CB PHE A 69 37.213 5.978 -5.822 0.013 +ATOM 134 CA ASN A 70 41.721 7.777 -5.410 0.357 +ATOM 135 CB ASN A 70 43.162 7.109 -4.897 0.012 +ATOM 136 CA LEU A 71 41.080 11.365 -6.146 0.323 +ATOM 137 CB LEU A 71 39.994 13.078 -6.127 0.482 +ATOM 138 CA ASP A 72 44.223 13.085 -7.178 0.023 +ATOM 139 CB ASP A 72 45.027 12.573 -8.404 0.004 +ATOM 140 CA GLY A 73 45.285 16.593 -8.223 0.007 +ATOM 141 CA ILE A 74 45.030 18.362 -5.012 0.076 +ATOM 142 CB ILE A 74 45.877 18.567 -3.084 0.007 +ATOM 143 CA ASN A 75 46.398 21.855 -4.895 0.001 +ATOM 144 CB ASN A 75 45.960 22.558 -6.179 0.018 +ATOM 145 CA PRO A 76 48.862 22.543 -2.154 0.020 +ATOM 146 CB PRO A 76 49.616 23.020 -3.102 0.002 +ATOM 147 CA ALA A 77 47.083 23.738 1.032 0.001 +ATOM 148 CB ALA A 77 46.336 23.686 0.869 0.002 +ATOM 149 CA PRO A 78 46.913 23.217 4.898 0.041 +ATOM 150 CB PRO A 78 46.862 24.678 4.781 0.001 +ATOM 151 CA ARG A 79 45.600 20.381 6.994 0.026 +ATOM 152 CB ARG A 79 45.412 19.115 9.383 0.012 +ATOM 153 CA GLY A 80 41.773 20.565 6.768 0.014 +ATOM 154 CA MET A 81 41.325 23.297 4.035 0.044 +ATOM 155 CB MET A 81 42.117 25.272 4.611 0.010 +ATOM 156 CA PRO A 82 40.014 21.167 0.780 0.260 +ATOM 157 CB PRO A 82 41.658 21.128 1.045 0.032 +ATOM 158 CA GLN A 83 36.252 20.607 0.860 0.455 +ATOM 159 CB GLN A 83 35.874 22.451 0.436 0.060 +ATOM 160 CA ILE A 84 36.876 17.477 -2.206 0.120 +ATOM 161 CB ILE A 84 37.767 16.371 -2.060 0.172 +ATOM 162 CA GLU A 85 32.148 17.546 -2.531 0.972 +ATOM 163 CB GLU A 85 30.437 17.746 -2.754 0.066 +ATOM 164 CA VAL A 86 30.524 13.510 -1.868 0.283 +ATOM 165 CB VAL A 86 30.384 12.504 -2.143 0.145 +ATOM 166 CA THR A 87 26.943 11.921 -1.910 0.058 +ATOM 167 CB THR A 87 27.323 12.865 -3.440 0.086 +ATOM 168 CA PHE A 88 26.676 7.881 -1.952 0.065 +ATOM 169 CB PHE A 88 28.054 7.070 -0.656 0.028 +ATOM 170 CA ASP A 89 24.034 8.017 -4.474 0.007 +ATOM 171 CB ASP A 89 23.229 8.572 -6.026 0.013 +ATOM 172 CA ILE A 90 21.629 4.990 -4.789 0.020 +ATOM 173 CB ILE A 90 21.767 3.834 -3.404 0.013 +ATOM 174 CA ASP A 91 19.464 4.578 -7.854 0.006 +ATOM 175 CB ASP A 91 20.162 3.888 -9.059 0.009 +ATOM 176 CA ALA A 92 16.154 2.842 -8.378 0.013 +ATOM 177 CB ALA A 92 15.576 2.999 -8.788 0.003 +ATOM 178 CA ASP A 93 17.941 -0.058 -9.874 0.005 +ATOM 179 CB ASP A 93 18.031 0.099 -11.435 0.010 +ATOM 180 CA GLY A 94 19.832 -0.398 -6.706 0.003 +ATOM 181 CA ILE A 95 23.217 0.807 -7.871 0.005 +ATOM 182 CB ILE A 95 23.394 0.454 -9.611 0.001 +ATOM 183 CA LEU A 96 25.492 2.699 -5.571 0.011 +ATOM 184 CB LEU A 96 26.294 2.971 -3.839 0.005 +ATOM 185 CA HIS A 97 27.007 5.511 -7.534 0.046 +ATOM 186 CB HIS A 97 25.955 5.291 -9.121 0.023 +ATOM 187 CA VAL A 98 29.881 6.877 -5.399 0.185 +ATOM 188 CB VAL A 98 30.673 7.306 -3.993 0.108 +ATOM 189 CA SER A 99 31.884 10.257 -6.423 0.094 +ATOM 190 CB SER A 99 31.221 11.170 -7.282 0.055 +ATOM 191 CA ALA A 100 34.703 13.230 -5.459 0.080 +ATOM 192 CB ALA A 100 34.822 13.547 -6.105 0.080 +ATOM 193 CA LYS A 101 35.056 16.898 -5.958 0.112 +ATOM 194 CB LYS A 101 33.098 17.559 -7.410 0.101 +ATOM 195 CA ASP A 102 36.525 20.944 -6.971 0.176 +ATOM 196 CB ASP A 102 36.954 23.018 -8.112 0.159 +ATOM 197 CA LYS A 103 35.044 23.907 -4.932 0.022 +ATOM 198 CB LYS A 103 33.368 22.007 -3.116 0.021 +ATOM 199 CA ASN A 104 38.786 23.625 -5.702 0.009 +ATOM 200 CB ASN A 104 40.353 24.334 -5.777 0.012 +ATOM 201 CA SER A 105 40.085 22.406 -9.468 0.032 +ATOM 202 CB SER A 105 40.949 21.337 -9.677 0.106 +ATOM 203 CA GLY A 106 36.846 20.403 -10.181 0.035 +ATOM 204 CA LYS A 107 38.341 17.057 -10.425 0.014 +ATOM 205 CB LYS A 107 40.721 17.258 -11.002 0.004 +ATOM 206 CA GLU A 108 35.782 14.521 -9.915 0.006 +ATOM 207 CB GLU A 108 33.672 13.990 -9.996 0.015 +ATOM 208 CA GLN A 109 36.234 10.646 -9.285 0.022 +ATOM 209 CB GLN A 109 38.390 9.963 -10.270 0.007 +ATOM 210 CA LYS A 110 33.554 7.886 -9.716 0.021 +ATOM 211 CB LYS A 110 31.539 8.722 -10.589 0.010 +ATOM 212 CA ILE A 111 33.168 4.345 -8.379 0.017 +ATOM 213 CB ILE A 111 33.846 3.713 -6.818 0.002 +ATOM 214 CA THR A 112 30.069 2.438 -9.096 0.001 +ATOM 215 CB THR A 112 29.381 2.662 -10.241 0.009 +ATOM 216 CA ILE A 113 28.685 -0.777 -7.389 0.012 +ATOM 217 CB ILE A 113 29.477 -0.497 -5.901 0.016 +ATOM 218 CA LYS A 114 26.515 -3.448 -8.465 0.005 +ATOM 219 CB LYS A 114 27.531 -5.250 -9.589 0.012 +ATOM 220 CA ALA A 115 23.434 -3.818 -6.387 0.004 +ATOM 221 CB ALA A 115 22.702 -3.788 -6.540 0.018 +ATOM 222 CA SER A 116 24.409 -7.367 -5.788 0.011 +ATOM 223 CB SER A 116 24.643 -7.934 -6.703 0.007 +ATOM 224 CA SER A 117 27.633 -6.267 -4.108 0.001 +ATOM 225 CB SER A 117 28.259 -5.730 -4.838 0.002 +ATOM 226 CA GLY A 118 28.088 -6.210 -0.299 0.015 +ATOM 227 CA LEU A 119 26.899 -8.654 2.381 0.042 +ATOM 228 CB LEU A 119 27.889 -8.208 3.953 0.003 +ATOM 229 CA ASN A 120 24.831 -11.540 1.589 0.200 +ATOM 230 CB ASN A 120 25.138 -12.928 2.058 0.016 +ATOM 231 CA GLU A 121 22.316 -10.772 4.679 0.263 +ATOM 232 CB GLU A 121 19.886 -12.422 3.434 0.055 +ATOM 233 CA ASP A 122 22.993 -14.108 6.361 0.022 +ATOM 234 CB ASP A 122 22.470 -15.673 6.204 0.011 +ATOM 235 CA GLU A 123 25.829 -11.903 6.259 0.093 +ATOM 236 CB GLU A 123 27.229 -12.275 4.794 0.030 +ATOM 237 CA ILE A 124 24.006 -8.657 6.844 0.140 +ATOM 238 CB ILE A 124 22.595 -8.546 5.786 0.008 +ATOM 239 CA GLN A 125 22.876 -9.368 10.709 0.182 +ATOM 240 CB GLN A 125 21.247 -11.978 10.074 0.034 +ATOM 241 CA LYS A 126 25.969 -11.222 11.485 0.095 +ATOM 242 CB LYS A 126 28.168 -12.157 11.378 0.003 +ATOM 243 CA MET A 127 26.203 -7.451 10.690 0.067 +ATOM 244 CB MET A 127 28.836 -7.711 10.602 0.039 +ATOM 245 CA VAL A 128 23.476 -6.596 13.753 0.027 +ATOM 246 CB VAL A 128 22.326 -6.344 12.970 0.016 +ATOM 247 CA ARG A 129 24.542 -9.889 15.139 0.038 +ATOM 248 CB ARG A 129 23.789 -12.269 14.246 0.009 +ATOM 249 CA ASP A 130 27.885 -8.671 15.958 0.067 +ATOM 250 CB ASP A 130 28.981 -9.601 15.267 0.013 +ATOM 251 CA ALA A 131 27.590 -4.808 15.757 0.196 +ATOM 252 CB ALA A 131 27.111 -4.250 15.517 0.036 +ATOM 253 CA GLU A 132 26.383 -4.156 19.587 0.351 +ATOM 254 CB GLU A 132 23.678 -5.722 19.076 0.025 +ATOM 255 CA ALA A 133 27.707 -7.640 20.678 0.005 +ATOM 256 CB ALA A 133 27.812 -8.359 20.431 0.002 +ATOM 257 CA ASN A 134 30.520 -5.315 20.389 0.132 +ATOM 258 CB ASN A 134 31.365 -6.251 19.607 0.016 +ATOM 259 CA ALA A 135 28.409 -2.204 21.041 0.176 +ATOM 260 CB ALA A 135 27.746 -1.958 21.446 0.027 +ATOM 261 CA GLU A 136 30.720 0.158 23.221 0.280 +ATOM 262 CB GLU A 136 30.786 -1.829 25.588 0.026 +ATOM 263 CA ALA A 137 33.865 -1.902 22.265 0.032 +ATOM 264 CB ALA A 137 34.144 -2.635 22.124 0.015 +ATOM 265 CA ASP A 138 32.732 0.648 19.785 0.076 +ATOM 266 CB ASP A 138 32.253 -0.430 18.417 0.008 +ATOM 267 CA ARG A 139 31.835 3.055 22.405 0.002 +ATOM 268 CB ARG A 139 30.000 4.586 24.051 0.003 +ATOM 269 CA LYS A 140 35.488 2.768 23.132 0.023 +ATOM 270 CB LYS A 140 35.733 2.013 25.712 0.002 +ATOM 271 CA PHE A 141 37.058 2.248 19.670 0.172 +ATOM 272 CB PHE A 141 37.674 2.699 17.617 0.035 +ATOM 273 CA GLU A 142 36.748 6.273 18.902 0.262 +ATOM 274 CB GLU A 142 33.565 6.158 18.882 0.062 +ATOM 275 CA GLU A 143 36.310 7.304 22.494 0.036 +ATOM 276 CB GLU A 143 35.874 7.033 24.373 0.007 +ATOM 277 CA LEU A 144 39.778 6.730 21.484 0.025 +ATOM 278 CB LEU A 144 41.186 5.458 21.373 0.018 +ATOM 279 CA VAL A 145 39.563 8.311 17.942 0.007 +ATOM 280 CB VAL A 145 39.434 7.529 16.775 0.009 +ATOM 281 CA GLN A 146 37.986 11.436 19.109 0.057 +ATOM 282 CB GLN A 146 36.396 12.720 19.727 0.004 +ATOM 283 CA THR A 147 40.540 11.458 21.954 0.201 +ATOM 284 CB THR A 147 41.067 11.035 23.028 0.035 +ATOM 285 CA ARG A 148 43.845 12.926 20.320 0.393 +ATOM 286 CB ARG A 148 43.890 9.505 18.060 0.014 +ATOM 287 CA ASN A 149 42.091 13.149 16.811 0.021 +ATOM 288 CB ASN A 149 41.309 12.360 15.474 0.011 +ATOM 289 CA GLN A 150 41.661 15.882 19.252 0.094 +ATOM 290 CB GLN A 150 40.087 15.895 20.543 0.016 +ATOM 291 CA GLY A 151 45.392 15.952 19.835 0.004 +ATOM 292 CA ASP A 152 46.426 15.912 16.272 0.016 +ATOM 293 CB ASP A 152 46.611 15.169 14.814 0.007 +ATOM 294 CA HIS A 153 44.767 19.141 16.297 0.002 +ATOM 295 CB HIS A 153 43.591 20.663 16.331 0.003 +ATOM 296 CA LEU A 154 46.816 20.075 19.315 0.007 +ATOM 297 CB LEU A 154 46.383 20.213 21.135 0.002 +ATOM 298 CA LEU A 155 49.968 19.074 17.540 0.002 +ATOM 299 CB LEU A 155 51.185 17.583 17.406 0.009 +ATOM 300 CA HIS A 156 49.438 20.418 14.207 0.009 +ATOM 301 CB HIS A 156 49.057 20.393 12.345 0.015 +ATOM 302 CA SER A 157 48.039 23.581 15.583 0.020 +ATOM 303 CB SER A 157 46.982 23.762 15.858 0.025 +ATOM 304 CA THR A 158 50.961 23.916 18.149 0.058 +ATOM 305 CB THR A 158 51.192 24.612 19.583 0.023 +ATOM 306 CA ARG A 159 53.636 22.500 15.869 0.273 +ATOM 307 CB ARG A 159 54.633 20.195 15.885 0.004 +ATOM 308 CA LYS A 160 54.146 26.246 14.674 0.320 +ATOM 309 CB LYS A 160 50.808 26.199 12.956 0.098 +ATOM 310 CA GLN A 161 51.428 28.319 16.377 0.151 +ATOM 311 CB GLN A 161 49.598 28.168 17.397 0.007 +ATOM 312 CA VAL A 162 54.635 28.045 18.179 0.070 +ATOM 313 CB VAL A 162 55.750 27.165 18.387 0.025 +ATOM 314 CA GLU A 163 57.743 29.458 15.677 0.491 +ATOM 315 CB GLU A 163 56.555 28.304 12.907 0.081 +ATOM 316 CA GLU A 164 55.907 32.541 13.713 0.059 +ATOM 317 CB GLU A 164 52.753 32.187 13.655 0.105 +ATOM 318 CA ALA A 165 55.414 33.294 17.414 0.007 +ATOM 319 CB ALA A 165 55.269 32.868 18.058 0.010 +ATOM 320 CA GLY A 166 59.076 33.036 16.880 0.033 +ATOM 321 CA ASP A 167 60.988 35.481 18.935 0.010 +ATOM 322 CB ASP A 167 62.400 35.828 18.136 0.007 +ATOM 323 CA LYS A 168 57.725 36.252 20.206 0.024 +ATOM 324 CB LYS A 168 56.068 37.399 19.032 0.010 +ATOM 325 CA LEU A 169 57.895 33.456 22.595 0.024 +ATOM 326 CB LEU A 169 57.405 31.522 22.446 0.015 +ATOM 327 CA PRO A 170 60.149 32.973 25.710 0.003 +ATOM 328 CB PRO A 170 59.065 33.564 26.178 0.009 +ATOM 329 CA ALA A 171 62.962 30.406 25.824 0.001 +ATOM 330 CB ALA A 171 63.644 30.551 25.867 0.007 +ATOM 331 CA ASP A 172 61.561 28.983 29.014 0.014 +ATOM 332 CB ASP A 172 62.217 29.690 30.266 0.001 +ATOM 333 CA ASP A 173 58.365 28.644 27.211 0.005 +ATOM 334 CB ASP A 173 57.387 29.901 27.853 0.006 +ATOM 335 CA LYS A 174 59.683 27.259 24.080 0.005 +ATOM 336 CB LYS A 174 60.626 27.191 21.784 0.010 +ATOM 337 CA THR A 175 61.414 24.488 25.801 0.045 +ATOM 338 CB THR A 175 62.685 24.585 26.489 0.005 +ATOM 339 CA ALA A 176 58.251 23.282 27.559 0.034 +ATOM 340 CB ALA A 176 58.295 23.589 28.313 0.043 +ATOM 341 CA ILE A 177 56.146 22.797 24.554 0.011 +ATOM 342 CB ILE A 177 56.269 24.445 25.412 0.080 +ATOM 343 CA GLU A 178 58.922 21.619 22.401 0.023 +ATOM 344 CB GLU A 178 59.795 22.756 20.956 0.009 +ATOM 345 CA SER A 179 59.118 19.079 24.952 0.012 +ATOM 346 CB SER A 179 59.871 19.069 25.790 0.011 +ATOM 347 CA ALA A 180 55.410 18.327 25.461 0.012 +ATOM 348 CB ALA A 180 54.924 18.730 25.879 0.016 +ATOM 349 CA LEU A 181 54.978 18.420 21.731 0.004 +ATOM 350 CB LEU A 181 54.609 20.019 20.824 0.002 +ATOM 351 CA THR A 182 57.388 15.578 21.429 0.012 +ATOM 352 CB THR A 182 58.789 15.465 21.376 0.003 +ATOM 353 CA ALA A 183 55.650 13.581 24.141 0.013 +ATOM 354 CB ALA A 183 55.713 13.802 24.838 0.002 +ATOM 355 CA LEU A 184 52.402 14.139 22.332 0.014 +ATOM 356 CB LEU A 184 50.851 15.210 22.143 0.017 +ATOM 357 CA GLU A 185 53.785 13.035 19.149 0.008 +ATOM 358 CB GLU A 185 54.764 13.434 17.364 0.006 +ATOM 359 CA THR A 186 54.762 9.835 20.771 0.007 +ATOM 360 CB THR A 186 55.864 9.503 21.544 0.003 +ATOM 361 CA ALA A 187 51.464 9.275 22.622 0.012 +ATOM 362 CB ALA A 187 51.234 9.678 23.176 0.010 +ATOM 363 CA LEU A 188 49.641 9.686 19.356 0.005 +ATOM 364 CB LEU A 188 49.049 11.446 18.997 0.009 +ATOM 365 CA LYS A 189 51.700 6.839 18.152 0.010 +ATOM 366 CB LYS A 189 53.677 7.509 17.001 0.005 +ATOM 367 CA GLY A 190 49.913 4.483 20.451 0.005 +ATOM 368 CA GLU A 191 46.620 3.183 22.059 0.052 +ATOM 369 CB GLU A 191 46.112 1.976 20.069 0.003 +ATOM 370 CA ASP A 192 46.273 4.694 25.564 0.017 +ATOM 371 CB ASP A 192 47.139 4.564 27.032 0.019 +ATOM 372 CA LYS A 193 43.440 6.968 25.800 0.039 +ATOM 373 CB LYS A 193 41.210 7.701 26.036 0.072 +ATOM 374 CA ALA A 194 44.795 8.240 29.066 0.028 +ATOM 375 CB ALA A 194 44.797 7.819 29.703 0.008 +ATOM 376 CA ALA A 195 48.379 8.745 27.797 0.009 +ATOM 377 CB ALA A 195 48.851 8.177 27.645 0.008 +ATOM 378 CA ILE A 196 47.085 10.912 25.038 0.006 +ATOM 379 CB ILE A 196 46.680 9.885 23.705 0.001 +ATOM 380 CA GLU A 197 44.758 12.515 27.476 0.036 +ATOM 381 CB GLU A 197 42.964 11.872 27.854 0.015 +ATOM 382 CA ALA A 198 47.648 12.982 29.787 0.023 +ATOM 383 CB ALA A 198 48.294 12.589 30.061 0.021 +ATOM 384 CA LYS A 199 50.292 15.152 27.729 0.050 +ATOM 385 CB LYS A 199 52.143 12.981 27.268 0.023 +ATOM 386 CA MET A 200 47.355 16.817 26.118 0.022 +ATOM 387 CB MET A 200 45.675 16.267 24.615 0.005 +ATOM 388 CA GLN A 201 47.366 17.964 29.563 0.023 +ATOM 389 CB GLN A 201 46.587 17.437 31.550 0.025 +ATOM 390 CA GLU A 202 50.956 18.500 29.635 0.002 +ATOM 391 CB GLU A 202 52.980 17.863 29.725 0.015 +ATOM 392 CA LEU A 203 50.801 20.861 26.705 0.018 +ATOM 393 CB LEU A 203 50.634 20.216 24.890 0.012 +ATOM 394 CA ALA A 204 47.898 22.834 28.192 0.003 +ATOM 395 CB ALA A 204 47.218 22.597 28.187 0.014 +ATOM 396 CA GLN A 205 49.787 22.941 31.362 0.008 +ATOM 397 CB GLN A 205 49.334 21.601 32.770 0.013 +ATOM 398 CA VAL A 206 52.468 24.694 29.631 0.032 +ATOM 399 CB VAL A 206 53.537 23.748 29.483 0.002 +ATOM 400 CA SER A 207 51.208 26.830 26.730 0.014 +ATOM 401 CB SER A 207 51.203 25.979 25.872 0.009 +ATOM 402 CA GLN A 208 49.892 29.563 28.730 0.015 +ATOM 403 CB GLN A 208 48.943 30.135 30.477 0.012 +ATOM 404 CA LYS A 209 52.067 32.098 26.989 0.005 +ATOM 405 CB LYS A 209 53.578 34.240 26.870 0.003 +ATOM 406 CA LEU A 210 52.008 30.812 23.400 0.013 +ATOM 407 CB LEU A 210 51.699 29.956 21.658 0.007 +ATOM 408 CA MET A 211 48.212 31.159 23.589 0.026 +ATOM 409 CB MET A 211 47.702 28.909 23.476 0.004 +ATOM 410 CA GLU A 212 48.685 34.662 24.858 0.010 +ATOM 411 CB GLU A 212 49.809 36.051 25.783 0.003 +ATOM 412 CA ILE A 213 50.803 35.293 21.785 0.001 +ATOM 413 CB ILE A 213 52.433 35.201 21.873 0.005 +ATOM 414 CA ALA A 214 48.749 33.283 19.306 0.008 +ATOM 415 CB ALA A 214 48.806 32.556 19.240 0.005 +ATOM 416 CA GLN A 215 45.523 34.879 20.355 0.002 +ATOM 417 CB GLN A 215 44.210 35.985 21.673 0.002 +TER +ATOM 418 CA ASN B 1 35.486 18.741 9.792 0.006 +ATOM 419 CB ASN B 1 35.495 20.389 10.092 0.011 +ATOM 420 CA ARG B 2 36.275 15.170 9.400 0.000 +ATOM 421 CB ARG B 2 35.360 13.248 11.371 0.007 +ATOM 422 CA LEU B 3 39.444 14.266 7.379 0.009 +ATOM 423 CB LEU B 3 40.633 15.560 8.453 0.004 +ATOM 424 CA LEU B 4 40.123 10.526 6.825 0.023 +ATOM 425 CB LEU B 4 37.866 10.358 8.157 0.103 +ATOM 426 CA LEU B 5 43.683 9.966 4.631 0.043 +ATOM 427 CB LEU B 5 44.323 9.036 6.041 0.002 +ATOM 428 CA THR B 6 46.127 9.293 1.486 0.013 +ATOM 429 CB THR B 6 46.982 10.207 0.984 0.003 +ATOM 430 CA GLY B 7 46.678 5.539 0.478 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.20 ENERGY 4.79842E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 ASN 149 ARG 159 1 10 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 LYS 199 1 6 +HELIX 6 H6 MET 200 GLN 208 1 8 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 PHE 88 ILE 90 0 +SHEET 2 B6 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B7 2 ILE 95 ALA 100 0 +SHEET 2 B7 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.121 +ATOM 2 CB VAL A 1 2.386 0.457 -0.469 0.043 +ATOM 3 CA LEU A 2 3.093 -3.644 0.000 0.414 +ATOM 4 CB LEU A 2 2.495 -5.399 -0.459 0.015 +ATOM 5 CA LEU A 3 6.701 -2.907 1.205 0.499 +ATOM 6 CB LEU A 3 7.581 -4.483 -0.614 0.210 +ATOM 7 CA LEU A 4 9.984 -0.954 0.501 0.019 +ATOM 8 CB LEU A 4 9.505 0.285 1.706 0.023 +ATOM 9 CA ASP A 5 13.394 -1.231 -1.282 0.013 +ATOM 10 CB ASP A 5 13.087 -1.286 -2.881 0.008 +ATOM 11 CA VAL A 6 15.653 -0.593 1.658 0.003 +ATOM 12 CB VAL A 6 14.889 -0.873 2.803 0.007 +ATOM 13 CA THR A 7 19.317 -0.559 2.607 0.009 +ATOM 14 CB THR A 7 19.991 0.680 2.578 0.007 +ATOM 15 CA PRO A 8 20.101 -3.401 5.061 0.017 +ATOM 16 CB PRO A 8 20.507 -3.757 3.880 0.002 +ATOM 17 CA LEU A 9 23.288 -1.985 6.433 0.031 +ATOM 18 CB LEU A 9 24.244 -3.572 6.857 0.003 +ATOM 19 CA SER A 10 24.806 1.397 6.665 0.030 +ATOM 20 CB SER A 10 24.805 1.816 7.731 0.019 +ATOM 21 CA LEU A 11 26.934 2.794 3.852 0.690 +ATOM 22 CB LEU A 11 26.096 2.021 2.336 0.008 +ATOM 23 CA GLY A 12 30.011 4.467 4.282 0.478 +ATOM 24 CA ILE A 13 33.487 5.035 4.451 0.800 +ATOM 25 CB ILE A 13 33.152 6.890 4.682 0.718 +ATOM 26 CA GLU A 14 36.905 5.434 5.685 2.440 +ATOM 27 CB GLU A 14 38.457 4.332 6.339 0.230 +ATOM 28 CA THR A 15 38.389 7.215 9.529 0.176 +ATOM 29 CB THR A 15 39.052 8.171 11.718 2.377 +ATOM 30 CA MET A 16 42.039 9.367 9.856 0.905 +ATOM 31 CB MET A 16 42.445 11.298 10.754 0.263 +ATOM 32 CA GLY A 17 41.881 6.946 12.708 0.760 +ATOM 33 CA GLY A 18 40.156 3.965 11.027 0.102 +ATOM 34 CA VAL A 19 36.552 4.690 11.681 0.035 +ATOM 35 CB VAL A 19 36.098 5.873 12.469 0.048 +ATOM 36 CA MET A 20 33.566 3.909 9.341 0.086 +ATOM 37 CB MET A 20 31.892 3.045 8.610 0.113 +ATOM 38 CA THR A 21 31.504 7.326 9.408 0.057 +ATOM 39 CB THR A 21 30.279 8.616 9.925 0.293 +ATOM 40 CA THR A 22 28.236 6.864 7.684 0.019 +ATOM 41 CB THR A 22 27.244 6.189 8.350 0.008 +ATOM 42 CA LEU A 23 26.793 8.625 4.687 0.001 +ATOM 43 CB LEU A 23 28.332 9.354 3.665 0.007 +ATOM 44 CA ILE A 24 23.677 6.389 4.219 0.058 +ATOM 45 CB ILE A 24 23.231 6.396 2.539 0.008 +ATOM 46 CA ALA A 25 22.017 4.793 7.301 0.047 +ATOM 47 CB ALA A 25 21.689 5.396 7.777 0.027 +ATOM 48 CA LYS A 26 20.597 1.391 8.283 0.027 +ATOM 49 CB LYS A 26 20.242 -0.294 9.853 0.042 +ATOM 50 CA ASN A 27 17.171 0.800 6.851 0.002 +ATOM 51 CB ASN A 27 16.802 -0.194 8.025 0.032 +ATOM 52 CA THR A 28 17.220 3.678 4.531 0.207 +ATOM 53 CB THR A 28 17.980 4.851 4.477 0.007 +ATOM 54 CA THR A 29 14.611 3.516 1.745 0.038 +ATOM 55 CB THR A 29 13.260 3.987 1.907 0.064 +ATOM 56 CA ILE A 30 16.106 3.540 -1.942 0.062 +ATOM 57 CB ILE A 30 17.296 2.229 -2.259 0.055 +ATOM 58 CA PRO A 31 16.703 6.340 -4.429 0.077 +ATOM 59 CB PRO A 31 15.499 6.134 -5.219 0.022 +ATOM 60 CA THR A 32 18.906 8.384 -2.127 0.084 +ATOM 61 CB THR A 32 18.973 7.694 -0.783 0.023 +ATOM 62 CA LYS A 33 21.380 11.057 -2.510 0.028 +ATOM 63 CB LYS A 33 22.103 12.380 -4.341 0.060 +ATOM 64 CA HIS A 34 23.212 11.772 0.693 0.020 +ATOM 65 CB HIS A 34 21.942 10.999 2.021 0.010 +ATOM 66 CA SER A 35 26.263 13.943 1.023 0.091 +ATOM 67 CB SER A 35 26.324 14.519 -0.139 0.116 +ATOM 68 CA GLN A 36 29.246 14.865 3.322 0.124 +ATOM 69 CB GLN A 36 29.607 14.402 5.335 0.016 +ATOM 70 CA VAL A 37 32.093 17.438 4.471 0.063 +ATOM 71 CB VAL A 37 32.413 18.565 3.073 0.250 +ATOM 72 CA PHE A 38 35.525 15.492 5.383 0.125 +ATOM 73 CB PHE A 38 34.295 13.986 4.643 0.184 +ATOM 74 CA SER A 39 38.840 17.132 4.089 0.010 +ATOM 75 CB SER A 39 39.471 18.197 4.283 0.077 +ATOM 76 CA THR A 40 42.650 16.303 4.116 0.055 +ATOM 77 CB THR A 40 43.769 16.797 3.358 0.026 +ATOM 78 CA ALA A 41 44.489 14.625 7.027 0.558 +ATOM 79 CB ALA A 41 44.635 13.853 7.331 0.102 +ATOM 80 CA GLU A 42 47.216 17.441 6.865 0.571 +ATOM 81 CB GLU A 42 49.060 15.195 5.857 0.160 +ATOM 82 CA ASP A 43 50.027 19.536 5.001 0.017 +ATOM 83 CB ASP A 43 50.112 20.442 6.328 0.044 +ATOM 84 CA ASN A 44 50.155 19.097 1.237 0.034 +ATOM 85 CB ASN A 44 51.560 19.591 0.376 0.004 +ATOM 86 CA GLN A 45 48.528 15.741 1.426 0.059 +ATOM 87 CB GLN A 45 47.172 14.291 2.420 0.030 +ATOM 88 CA SER A 46 48.372 16.081 -2.478 0.594 +ATOM 89 CB SER A 46 48.865 15.281 -3.372 0.189 +ATOM 90 CA ALA A 47 45.886 13.520 -3.755 1.189 +ATOM 91 CB ALA A 47 46.487 12.894 -3.578 0.173 +ATOM 92 CA VAL A 48 45.047 9.688 -2.983 0.804 +ATOM 93 CB VAL A 48 44.128 10.136 -2.890 3.170 +ATOM 94 CA SER A 49 42.052 8.256 -0.538 0.114 +ATOM 95 CB SER A 49 42.307 7.428 -0.373 0.181 +ATOM 96 CA ILE A 50 38.697 6.248 -0.052 0.120 +ATOM 97 CB ILE A 50 37.701 7.510 -1.153 0.015 +ATOM 98 CA HIS A 51 37.494 2.727 1.089 0.181 +ATOM 99 CB HIS A 51 37.999 1.453 2.233 0.036 +ATOM 100 CA VAL A 52 33.876 1.727 0.534 0.003 +ATOM 101 CB VAL A 52 33.096 2.900 -0.259 0.113 +ATOM 102 CA LEU A 53 32.197 -0.011 3.565 0.040 +ATOM 103 CB LEU A 53 33.661 0.582 4.749 1.407 +ATOM 104 CA GLN A 54 28.852 -1.597 4.059 0.153 +ATOM 105 CB GLN A 54 27.577 -2.934 3.254 0.034 +ATOM 106 CA GLY A 55 27.351 -0.496 7.436 0.161 +ATOM 107 CA GLU A 56 27.489 -1.462 11.224 0.043 +ATOM 108 CB GLU A 56 25.254 -1.103 11.129 0.002 +ATOM 109 CA ARG A 57 30.845 -1.401 13.170 0.046 +ATOM 110 CB ARG A 57 31.741 -3.908 14.508 0.005 +ATOM 111 CA LYS A 58 32.929 1.708 14.000 0.079 +ATOM 112 CB LYS A 58 30.710 2.402 15.540 0.013 +ATOM 113 CA ARG A 59 36.370 0.047 13.418 0.026 +ATOM 114 CB ARG A 59 38.352 -1.163 15.053 0.008 +ATOM 115 CA ALA A 60 36.290 0.470 9.716 0.011 +ATOM 116 CB ALA A 60 36.798 0.902 9.378 0.020 +ATOM 117 CA ALA A 61 38.189 -2.751 9.226 0.005 +ATOM 118 CB ALA A 61 38.763 -2.839 9.672 0.019 +ATOM 119 CA ASP A 62 35.265 -4.397 10.972 0.006 +ATOM 120 CB ASP A 62 35.744 -4.504 12.548 0.007 +ATOM 121 CA ASN A 63 32.956 -3.524 8.116 0.006 +ATOM 122 CB ASN A 63 32.318 -2.163 8.808 0.004 +ATOM 123 CA LYS A 64 32.526 -4.851 4.564 0.003 +ATOM 124 CB LYS A 64 31.993 -6.477 2.564 0.003 +ATOM 125 CA SER A 65 34.790 -3.182 2.123 0.008 +ATOM 126 CB SER A 65 35.861 -3.096 1.790 0.027 +ATOM 127 CA LEU A 66 32.902 -2.498 -1.072 0.006 +ATOM 128 CB LEU A 66 31.030 -2.522 -0.416 0.002 +ATOM 129 CA GLY A 67 36.133 -1.107 -2.590 0.032 +ATOM 130 CA GLN A 68 38.665 1.759 -3.028 0.021 +ATOM 131 CB GLN A 68 40.335 1.697 -1.813 0.005 +ATOM 132 CA PHE A 69 38.952 5.114 -4.908 0.112 +ATOM 133 CB PHE A 69 37.257 5.992 -5.745 0.043 +ATOM 134 CA ASN A 70 41.755 7.750 -5.302 0.429 +ATOM 135 CB ASN A 70 43.195 7.093 -4.810 0.018 +ATOM 136 CA LEU A 71 41.052 11.382 -6.147 0.335 +ATOM 137 CB LEU A 71 39.996 13.112 -6.040 0.458 +ATOM 138 CA ASP A 72 44.262 13.114 -7.007 0.047 +ATOM 139 CB ASP A 72 45.072 12.593 -8.270 0.004 +ATOM 140 CA GLY A 73 45.344 16.581 -8.124 0.010 +ATOM 141 CA ILE A 74 45.064 18.397 -4.752 0.191 +ATOM 142 CB ILE A 74 45.912 18.543 -2.894 0.007 +ATOM 143 CA ASN A 75 46.435 21.835 -4.693 0.003 +ATOM 144 CB ASN A 75 46.000 22.560 -5.975 0.038 +ATOM 145 CA PRO A 76 48.907 22.514 -1.915 0.045 +ATOM 146 CB PRO A 76 49.659 22.998 -2.874 0.003 +ATOM 147 CA ALA A 77 47.119 23.661 1.281 0.003 +ATOM 148 CB ALA A 77 46.381 23.622 1.104 0.005 +ATOM 149 CA PRO A 78 46.955 23.136 5.101 0.119 +ATOM 150 CB PRO A 78 46.904 24.577 5.019 0.003 +ATOM 151 CA ARG A 79 45.625 20.279 7.176 0.066 +ATOM 152 CB ARG A 79 45.446 18.971 9.584 0.028 +ATOM 153 CA GLY A 80 41.818 20.467 6.966 0.039 +ATOM 154 CA MET A 81 41.351 23.169 4.242 0.106 +ATOM 155 CB MET A 81 42.154 25.165 4.848 0.032 +ATOM 156 CA PRO A 82 40.106 21.147 1.048 0.660 +ATOM 157 CB PRO A 82 41.687 21.079 1.266 0.072 +ATOM 158 CA GLN A 83 36.342 20.413 0.986 1.208 +ATOM 159 CB GLN A 83 35.928 22.380 0.629 0.133 +ATOM 160 CA ILE A 84 36.687 17.606 -1.956 0.350 +ATOM 161 CB ILE A 84 37.766 16.356 -1.865 0.439 +ATOM 162 CA GLU A 85 32.387 17.375 -2.341 2.256 +ATOM 163 CB GLU A 85 30.494 17.687 -2.581 0.159 +ATOM 164 CA VAL A 86 30.619 13.638 -1.705 0.816 +ATOM 165 CB VAL A 86 30.398 12.505 -2.008 0.232 +ATOM 166 CA THR A 87 27.004 11.836 -1.862 0.180 +ATOM 167 CB THR A 87 27.345 12.809 -3.297 0.240 +ATOM 168 CA PHE A 88 26.710 7.906 -1.852 0.160 +ATOM 169 CB PHE A 88 28.098 7.035 -0.559 0.057 +ATOM 170 CA ASP A 89 24.044 7.992 -4.420 0.026 +ATOM 171 CB ASP A 89 23.258 8.572 -5.936 0.016 +ATOM 172 CA ILE A 90 21.696 4.980 -4.714 0.038 +ATOM 173 CB ILE A 90 21.820 3.815 -3.351 0.019 +ATOM 174 CA ASP A 91 19.498 4.616 -7.790 0.026 +ATOM 175 CB ASP A 91 20.203 3.922 -9.017 0.014 +ATOM 176 CA ALA A 92 16.189 2.856 -8.324 0.017 +ATOM 177 CB ALA A 92 15.614 3.026 -8.740 0.003 +ATOM 178 CA ASP A 93 17.981 -0.036 -9.866 0.017 +ATOM 179 CB ASP A 93 18.077 0.146 -11.429 0.026 +ATOM 180 CA GLY A 94 19.876 -0.391 -6.673 0.002 +ATOM 181 CA ILE A 95 23.245 0.826 -7.870 0.007 +ATOM 182 CB ILE A 95 23.437 0.490 -9.590 0.001 +ATOM 183 CA LEU A 96 25.542 2.699 -5.522 0.033 +ATOM 184 CB LEU A 96 26.339 2.956 -3.790 0.007 +ATOM 185 CA HIS A 97 27.048 5.520 -7.449 0.170 +ATOM 186 CB HIS A 97 25.987 5.323 -9.071 0.042 +ATOM 187 CA VAL A 98 29.960 6.921 -5.315 0.470 +ATOM 188 CB VAL A 98 30.731 7.260 -3.937 0.247 +ATOM 189 CA SER A 99 31.933 10.316 -6.305 0.240 +ATOM 190 CB SER A 99 31.283 11.172 -7.143 0.165 +ATOM 191 CA ALA A 100 34.677 13.111 -5.331 0.190 +ATOM 192 CB ALA A 100 34.851 13.521 -5.982 0.148 +ATOM 193 CA LYS A 101 35.153 17.003 -5.853 0.297 +ATOM 194 CB LYS A 101 33.146 17.608 -7.251 0.204 +ATOM 195 CA ASP A 102 36.522 20.924 -6.749 0.504 +ATOM 196 CB ASP A 102 36.974 22.989 -7.859 0.596 +ATOM 197 CA LYS A 103 35.056 23.850 -4.666 0.092 +ATOM 198 CB LYS A 103 33.417 21.996 -2.913 0.073 +ATOM 199 CA ASN A 104 38.865 23.634 -5.531 0.024 +ATOM 200 CB ASN A 104 40.400 24.332 -5.554 0.039 +ATOM 201 CA SER A 105 40.113 22.424 -9.182 0.073 +ATOM 202 CB SER A 105 40.965 21.390 -9.439 0.269 +ATOM 203 CA GLY A 106 36.891 20.472 -10.004 0.087 +ATOM 204 CA LYS A 107 38.405 17.100 -10.254 0.051 +ATOM 205 CB LYS A 107 40.769 17.307 -10.832 0.013 +ATOM 206 CA GLU A 108 35.809 14.522 -9.762 0.020 +ATOM 207 CB GLU A 108 33.705 14.013 -9.855 0.036 +ATOM 208 CA GLN A 109 36.280 10.692 -9.181 0.082 +ATOM 209 CB GLN A 109 38.423 10.011 -10.163 0.024 +ATOM 210 CA LYS A 110 33.620 7.918 -9.648 0.060 +ATOM 211 CB LYS A 110 31.574 8.771 -10.502 0.021 +ATOM 212 CA ILE A 111 33.220 4.380 -8.315 0.037 +ATOM 213 CB ILE A 111 33.881 3.718 -6.766 0.011 +ATOM 214 CA THR A 112 30.087 2.425 -9.054 0.003 +ATOM 215 CB THR A 112 29.413 2.694 -10.202 0.020 +ATOM 216 CA ILE A 113 28.755 -0.718 -7.380 0.033 +ATOM 217 CB ILE A 113 29.524 -0.482 -5.884 0.044 +ATOM 218 CA LYS A 114 26.530 -3.440 -8.476 0.027 +ATOM 219 CB LYS A 114 27.572 -5.230 -9.625 0.035 +ATOM 220 CA ALA A 115 23.481 -3.791 -6.398 0.011 +ATOM 221 CB ALA A 115 22.748 -3.769 -6.559 0.021 +ATOM 222 CA SER A 116 24.447 -7.386 -5.830 0.024 +ATOM 223 CB SER A 116 24.691 -7.929 -6.764 0.013 +ATOM 224 CA SER A 117 27.679 -6.281 -4.137 0.003 +ATOM 225 CB SER A 117 28.303 -5.739 -4.870 0.003 +ATOM 226 CA GLY A 118 28.118 -6.265 -0.345 0.035 +ATOM 227 CA LEU A 119 26.969 -8.703 2.312 0.108 +ATOM 228 CB LEU A 119 27.936 -8.292 3.895 0.010 +ATOM 229 CA ASN A 120 24.831 -11.592 1.540 0.699 +ATOM 230 CB ASN A 120 25.179 -13.013 1.968 0.045 +ATOM 231 CA GLU A 121 22.287 -10.934 4.511 0.838 +ATOM 232 CB GLU A 121 19.957 -12.493 3.335 0.173 +ATOM 233 CA ASP A 122 23.003 -14.228 6.262 0.063 +ATOM 234 CB ASP A 122 22.499 -15.785 6.076 0.022 +ATOM 235 CA GLU A 123 25.913 -11.998 6.191 0.306 +ATOM 236 CB GLU A 123 27.292 -12.371 4.693 0.078 +ATOM 237 CA ILE A 124 24.039 -8.755 6.831 0.489 +ATOM 238 CB ILE A 124 22.633 -8.646 5.736 0.027 +ATOM 239 CA GLN A 125 22.851 -9.606 10.552 0.607 +ATOM 240 CB GLN A 125 21.299 -12.098 9.973 0.135 +ATOM 241 CA LYS A 126 26.019 -11.364 11.407 0.264 +ATOM 242 CB LYS A 126 28.216 -12.315 11.282 0.010 +ATOM 243 CA MET A 127 26.267 -7.586 10.702 0.225 +ATOM 244 CB MET A 127 28.855 -7.853 10.565 0.135 +ATOM 245 CA VAL A 128 23.568 -6.782 13.642 0.096 +ATOM 246 CB VAL A 128 22.378 -6.523 12.918 0.052 +ATOM 247 CA ARG A 129 24.568 -10.062 15.100 0.113 +ATOM 248 CB ARG A 129 23.821 -12.462 14.151 0.032 +ATOM 249 CA ASP A 130 27.945 -8.840 15.888 0.192 +ATOM 250 CB ASP A 130 29.035 -9.796 15.194 0.027 +ATOM 251 CA ALA A 131 27.621 -4.993 15.794 0.592 +ATOM 252 CB ALA A 131 27.164 -4.449 15.514 0.074 +ATOM 253 CA GLU A 132 26.329 -4.462 19.500 0.952 +ATOM 254 CB GLU A 132 23.741 -5.940 19.031 0.117 +ATOM 255 CA ALA A 133 27.722 -7.885 20.624 0.030 +ATOM 256 CB ALA A 133 27.847 -8.595 20.370 0.006 +ATOM 257 CA ASN A 134 30.583 -5.528 20.369 0.326 +ATOM 258 CB ASN A 134 31.422 -6.484 19.561 0.041 +ATOM 259 CA ALA A 135 28.477 -2.396 21.051 0.531 +ATOM 260 CB ALA A 135 27.808 -2.200 21.438 0.072 +ATOM 261 CA GLU A 136 30.734 -0.224 23.318 0.818 +ATOM 262 CB GLU A 136 30.819 -2.109 25.565 0.089 +ATOM 263 CA ALA A 137 33.899 -2.147 22.274 0.089 +ATOM 264 CB ALA A 137 34.183 -2.873 22.117 0.041 +ATOM 265 CA ASP A 138 32.776 0.415 19.748 0.193 +ATOM 266 CB ASP A 138 32.297 -0.646 18.417 0.021 +ATOM 267 CA ARG A 139 31.879 2.812 22.435 0.008 +ATOM 268 CB ARG A 139 30.039 4.320 24.106 0.007 +ATOM 269 CA LYS A 140 35.537 2.487 23.189 0.079 +ATOM 270 CB LYS A 140 35.774 1.728 25.739 0.006 +ATOM 271 CA PHE A 141 37.107 2.073 19.702 0.568 +ATOM 272 CB PHE A 141 37.721 2.503 17.644 0.065 +ATOM 273 CA GLU A 142 36.664 5.974 18.975 0.812 +ATOM 274 CB GLU A 142 33.635 5.915 18.956 0.190 +ATOM 275 CA GLU A 143 36.348 7.061 22.547 0.112 +ATOM 276 CB GLU A 143 35.911 6.759 24.463 0.027 +ATOM 277 CA LEU A 144 39.860 6.482 21.556 0.078 +ATOM 278 CB LEU A 144 41.242 5.218 21.434 0.040 +ATOM 279 CA VAL A 145 39.605 8.080 18.044 0.021 +ATOM 280 CB VAL A 145 39.467 7.321 16.866 0.014 +ATOM 281 CA GLN A 146 38.034 11.214 19.236 0.132 +ATOM 282 CB GLN A 146 36.435 12.494 19.862 0.011 +ATOM 283 CA THR A 147 40.606 11.250 22.051 0.636 +ATOM 284 CB THR A 147 41.120 10.790 23.143 0.054 +ATOM 285 CA ARG A 148 43.856 12.547 20.393 1.171 +ATOM 286 CB ARG A 148 43.925 9.299 18.174 0.052 +ATOM 287 CA ASN A 149 42.144 12.919 16.951 0.058 +ATOM 288 CB ASN A 149 41.350 12.156 15.606 0.013 +ATOM 289 CA GLN A 150 41.710 15.709 19.399 0.237 +ATOM 290 CB GLN A 150 40.119 15.668 20.710 0.047 +ATOM 291 CA GLY A 151 45.431 15.744 20.012 0.013 +ATOM 292 CA ASP A 152 46.481 15.685 16.427 0.034 +ATOM 293 CB ASP A 152 46.658 14.972 14.962 0.020 +ATOM 294 CA HIS A 153 44.813 18.941 16.482 0.005 +ATOM 295 CB HIS A 153 43.626 20.467 16.535 0.016 +ATOM 296 CA LEU A 154 46.857 19.850 19.509 0.023 +ATOM 297 CB LEU A 154 46.426 19.970 21.335 0.002 +ATOM 298 CA LEU A 155 50.012 18.841 17.750 0.013 +ATOM 299 CB LEU A 155 51.232 17.365 17.590 0.022 +ATOM 300 CA HIS A 156 49.478 20.245 14.399 0.032 +ATOM 301 CB HIS A 156 49.099 20.228 12.529 0.045 +ATOM 302 CA SER A 157 48.099 23.394 15.829 0.048 +ATOM 303 CB SER A 157 47.020 23.575 16.103 0.035 +ATOM 304 CA THR A 158 50.998 23.692 18.396 0.189 +ATOM 305 CB THR A 158 51.230 24.373 19.803 0.067 +ATOM 306 CA ARG A 159 53.670 22.374 16.088 0.884 +ATOM 307 CB ARG A 159 54.682 19.993 16.081 0.016 +ATOM 308 CA LYS A 160 54.060 26.023 14.873 0.948 +ATOM 309 CB LYS A 160 50.886 26.021 13.232 0.321 +ATOM 310 CA GLN A 161 51.465 28.113 16.625 0.460 +ATOM 311 CB GLN A 161 49.628 27.955 17.669 0.017 +ATOM 312 CA VAL A 162 54.781 27.858 18.448 0.303 +ATOM 313 CB VAL A 162 55.813 26.949 18.651 0.080 +ATOM 314 CA GLU A 163 57.674 29.230 15.879 1.641 +ATOM 315 CB GLU A 163 56.586 28.147 13.215 0.241 +ATOM 316 CA GLU A 164 55.882 32.315 14.047 0.286 +ATOM 317 CB GLU A 164 52.838 32.005 13.970 0.326 +ATOM 318 CA ALA A 165 55.451 33.108 17.738 0.011 +ATOM 319 CB ALA A 165 55.310 32.652 18.360 0.018 +ATOM 320 CA GLY A 166 59.129 32.820 17.186 0.099 +ATOM 321 CA ASP A 167 61.063 35.246 19.268 0.021 +ATOM 322 CB ASP A 167 62.451 35.606 18.472 0.021 +ATOM 323 CA LYS A 168 57.755 36.031 20.558 0.053 +ATOM 324 CB LYS A 168 56.098 37.182 19.383 0.042 +ATOM 325 CA LEU A 169 57.957 33.160 22.937 0.052 +ATOM 326 CB LEU A 169 57.455 31.254 22.751 0.025 +ATOM 327 CA PRO A 170 60.181 32.687 26.014 0.011 +ATOM 328 CB PRO A 170 59.099 33.279 26.495 0.010 +ATOM 329 CA ALA A 171 63.003 30.120 26.113 0.004 +ATOM 330 CB ALA A 171 63.687 30.261 26.167 0.008 +ATOM 331 CA ASP A 172 61.606 28.655 29.293 0.023 +ATOM 332 CB ASP A 172 62.260 29.363 30.556 0.007 +ATOM 333 CA ASP A 173 58.380 28.349 27.502 0.021 +ATOM 334 CB ASP A 173 57.429 29.605 28.143 0.023 +ATOM 335 CA LYS A 174 59.731 26.991 24.327 0.012 +ATOM 336 CB LYS A 174 60.669 26.941 22.034 0.022 +ATOM 337 CA THR A 175 61.461 24.195 26.040 0.148 +ATOM 338 CB THR A 175 62.728 24.295 26.727 0.001 +ATOM 339 CA ALA A 176 58.326 22.974 27.826 0.080 +ATOM 340 CB ALA A 176 58.353 23.268 28.557 0.081 +ATOM 341 CA ILE A 177 56.184 22.540 24.765 0.035 +ATOM 342 CB ILE A 177 56.274 24.157 25.632 0.251 +ATOM 343 CA GLU A 178 58.960 21.367 22.607 0.067 +ATOM 344 CB GLU A 178 59.841 22.520 21.167 0.033 +ATOM 345 CA SER A 179 59.166 18.757 25.164 0.042 +ATOM 346 CB SER A 179 59.915 18.770 25.985 0.030 +ATOM 347 CA ALA A 180 55.453 18.062 25.640 0.016 +ATOM 348 CB ALA A 180 54.964 18.451 26.072 0.014 +ATOM 349 CA LEU A 181 55.014 18.172 21.909 0.009 +ATOM 350 CB LEU A 181 54.646 19.778 21.015 0.006 +ATOM 351 CA THR A 182 57.434 15.312 21.585 0.021 +ATOM 352 CB THR A 182 58.831 15.211 21.532 0.004 +ATOM 353 CA ALA A 183 55.699 13.304 24.278 0.026 +ATOM 354 CB ALA A 183 55.752 13.522 24.975 0.001 +ATOM 355 CA LEU A 184 52.427 13.897 22.502 0.029 +ATOM 356 CB LEU A 184 50.886 14.968 22.301 0.027 +ATOM 357 CA GLU A 185 53.818 12.794 19.271 0.017 +ATOM 358 CB GLU A 185 54.809 13.219 17.492 0.021 +ATOM 359 CA THR A 186 54.810 9.585 20.882 0.015 +ATOM 360 CB THR A 186 55.906 9.255 21.642 0.001 +ATOM 361 CA ALA A 187 51.513 9.017 22.728 0.016 +ATOM 362 CB ALA A 187 51.277 9.412 23.288 0.009 +ATOM 363 CA LEU A 188 49.675 9.469 19.472 0.008 +ATOM 364 CB LEU A 188 49.087 11.231 19.118 0.015 +ATOM 365 CA LYS A 189 51.734 6.613 18.224 0.032 +ATOM 366 CB LYS A 189 53.726 7.299 17.080 0.015 +ATOM 367 CA GLY A 190 49.941 4.233 20.521 0.006 +ATOM 368 CA GLU A 191 46.675 2.930 22.081 0.106 +ATOM 369 CB GLU A 191 46.157 1.747 20.101 0.008 +ATOM 370 CA ASP A 192 46.337 4.372 25.625 0.049 +ATOM 371 CB ASP A 192 47.190 4.252 27.095 0.046 +ATOM 372 CA LYS A 193 43.482 6.732 25.852 0.081 +ATOM 373 CB LYS A 193 41.226 7.428 26.129 0.119 +ATOM 374 CA ALA A 194 44.851 7.920 29.177 0.050 +ATOM 375 CB ALA A 194 44.837 7.491 29.794 0.005 +ATOM 376 CA ALA A 195 48.400 8.420 27.902 0.012 +ATOM 377 CB ALA A 195 48.885 7.875 27.740 0.008 +ATOM 378 CA ILE A 196 47.134 10.634 25.139 0.024 +ATOM 379 CB ILE A 196 46.721 9.617 23.805 0.004 +ATOM 380 CA GLU A 197 44.807 12.223 27.609 0.150 +ATOM 381 CB GLU A 197 42.990 11.563 27.983 0.044 +ATOM 382 CA ALA A 198 47.726 12.685 29.908 0.102 +ATOM 383 CB ALA A 198 48.339 12.277 30.180 0.044 +ATOM 384 CA LYS A 199 50.333 14.789 27.897 0.148 +ATOM 385 CB LYS A 199 52.166 12.683 27.405 0.049 +ATOM 386 CA MET A 200 47.384 16.529 26.243 0.074 +ATOM 387 CB MET A 200 45.719 15.995 24.771 0.010 +ATOM 388 CA GLN A 201 47.384 17.662 29.773 0.057 +ATOM 389 CB GLN A 201 46.615 17.107 31.733 0.048 +ATOM 390 CA GLU A 202 51.012 18.180 29.817 0.006 +ATOM 391 CB GLU A 202 53.036 17.537 29.900 0.036 +ATOM 392 CA LEU A 203 50.835 20.568 26.902 0.038 +ATOM 393 CB LEU A 203 50.682 19.930 25.084 0.009 +ATOM 394 CA ALA A 204 47.949 22.510 28.390 0.006 +ATOM 395 CB ALA A 204 47.259 22.285 28.395 0.016 +ATOM 396 CA GLN A 205 49.821 22.611 31.597 0.032 +ATOM 397 CB GLN A 205 49.369 21.240 32.993 0.045 +ATOM 398 CA VAL A 206 52.526 24.387 29.857 0.093 +ATOM 399 CB VAL A 206 53.582 23.428 29.710 0.005 +ATOM 400 CA SER A 207 51.258 26.491 26.969 0.040 +ATOM 401 CB SER A 207 51.240 25.681 26.123 0.012 +ATOM 402 CA GLN A 208 49.928 29.261 29.019 0.034 +ATOM 403 CB GLN A 208 48.976 29.810 30.775 0.033 +ATOM 404 CA LYS A 209 52.131 31.812 27.285 0.010 +ATOM 405 CB LYS A 209 53.621 33.940 27.191 0.003 +ATOM 406 CA LEU A 210 52.030 30.547 23.698 0.030 +ATOM 407 CB LEU A 210 51.744 29.705 21.955 0.018 +ATOM 408 CA MET A 211 48.259 30.863 23.881 0.076 +ATOM 409 CB MET A 211 47.741 28.641 23.748 0.003 +ATOM 410 CA GLU A 212 48.711 34.372 25.173 0.037 +ATOM 411 CB GLU A 212 49.853 35.769 26.126 0.011 +ATOM 412 CA ILE A 213 50.835 35.049 22.117 0.001 +ATOM 413 CB ILE A 213 52.478 34.955 22.205 0.010 +ATOM 414 CA ALA A 214 48.799 33.044 19.618 0.013 +ATOM 415 CB ALA A 214 48.848 32.319 19.549 0.010 +ATOM 416 CA GLN A 215 45.572 34.638 20.690 0.002 +ATOM 417 CB GLN A 215 44.249 35.737 22.019 0.005 +TER +ATOM 418 CA ASN B 1 35.524 18.628 9.982 0.014 +ATOM 419 CB ASN B 1 35.533 20.256 10.294 0.019 +ATOM 420 CA ARG B 2 36.329 15.012 9.536 0.006 +ATOM 421 CB ARG B 2 35.404 13.081 11.506 0.014 +ATOM 422 CA LEU B 3 39.480 14.161 7.540 0.017 +ATOM 423 CB LEU B 3 40.667 15.429 8.608 0.007 +ATOM 424 CA LEU B 4 40.151 10.409 6.922 0.097 +ATOM 425 CB LEU B 4 37.943 10.236 8.234 0.429 +ATOM 426 CA LEU B 5 43.696 9.880 4.732 0.143 +ATOM 427 CB LEU B 5 44.358 8.927 6.142 0.008 +ATOM 428 CA THR B 6 46.146 9.198 1.618 0.051 +ATOM 429 CB THR B 6 47.021 10.140 1.098 0.009 +ATOM 430 CA GLY B 7 46.728 5.521 0.543 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.30 ENERGY 2.80539E+03 +HELIX 1 H1 GLU 123 ALA 131 1 8 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 ASN 149 ARG 159 1 10 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 MET 200 1 7 +HELIX 6 H6 GLN 201 GLN 208 1 7 +HELIX 7 H7 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 PHE 88 ILE 90 0 +SHEET 2 B6 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B7 2 ILE 95 ALA 100 0 +SHEET 2 B7 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.176 +ATOM 2 CB VAL A 1 2.463 0.403 -0.431 0.052 +ATOM 3 CA LEU A 2 3.161 -3.731 0.000 0.666 +ATOM 4 CB LEU A 2 2.553 -5.478 -0.515 0.016 +ATOM 5 CA LEU A 3 6.817 -3.089 1.080 0.863 +ATOM 6 CB LEU A 3 7.623 -4.516 -0.615 0.354 +ATOM 7 CA LEU A 4 10.036 -1.049 0.504 0.029 +ATOM 8 CB LEU A 4 9.564 0.199 1.749 0.039 +ATOM 9 CA ASP A 5 13.436 -1.290 -1.261 0.022 +ATOM 10 CB ASP A 5 13.139 -1.320 -2.880 0.013 +ATOM 11 CA VAL A 6 15.720 -0.687 1.687 0.004 +ATOM 12 CB VAL A 6 14.953 -0.981 2.815 0.006 +ATOM 13 CA THR A 7 19.376 -0.673 2.623 0.011 +ATOM 14 CB THR A 7 20.054 0.561 2.610 0.008 +ATOM 15 CA PRO A 8 20.141 -3.546 5.037 0.034 +ATOM 16 CB PRO A 8 20.564 -3.892 3.847 0.004 +ATOM 17 CA LEU A 9 23.336 -2.161 6.433 0.046 +ATOM 18 CB LEU A 9 24.300 -3.749 6.825 0.004 +ATOM 19 CA SER A 10 24.849 1.260 6.708 0.051 +ATOM 20 CB SER A 10 24.854 1.638 7.781 0.025 +ATOM 21 CA LEU A 11 26.998 2.656 3.902 0.689 +ATOM 22 CB LEU A 11 26.148 1.910 2.382 0.036 +ATOM 23 CA GLY A 12 29.907 4.291 4.433 0.669 +ATOM 24 CA ILE A 13 33.723 5.004 4.358 1.099 +ATOM 25 CB ILE A 13 33.236 6.822 4.825 0.569 +ATOM 26 CA GLU A 14 36.925 5.305 5.958 3.486 +ATOM 27 CB GLU A 14 38.532 4.160 6.485 0.468 +ATOM 28 CA THR A 15 38.690 7.186 9.680 0.148 +ATOM 29 CB THR A 15 39.029 7.956 11.710 3.986 +ATOM 30 CA MET A 16 41.898 9.032 10.009 0.976 +ATOM 31 CB MET A 16 42.456 11.039 10.942 0.294 +ATOM 32 CA GLY A 17 42.096 6.605 12.853 0.886 +ATOM 33 CA GLY A 18 40.216 3.714 11.119 0.143 +ATOM 34 CA VAL A 19 36.597 4.424 11.829 0.073 +ATOM 35 CB VAL A 19 36.149 5.596 12.595 0.068 +ATOM 36 CA MET A 20 33.651 3.741 9.406 0.155 +ATOM 37 CB MET A 20 31.929 2.867 8.659 0.184 +ATOM 38 CA THR A 21 31.532 7.133 9.581 0.085 +ATOM 39 CB THR A 21 30.383 8.349 10.066 0.563 +ATOM 40 CA THR A 22 28.290 6.659 7.812 0.037 +ATOM 41 CB THR A 22 27.294 5.989 8.469 0.013 +ATOM 42 CA LEU A 23 26.836 8.484 4.818 0.001 +ATOM 43 CB LEU A 23 28.383 9.227 3.832 0.010 +ATOM 44 CA ILE A 24 23.752 6.243 4.362 0.082 +ATOM 45 CB ILE A 24 23.295 6.278 2.664 0.008 +ATOM 46 CA ALA A 25 22.085 4.644 7.418 0.082 +ATOM 47 CB ALA A 25 21.763 5.212 7.883 0.024 +ATOM 48 CA LYS A 26 20.639 1.202 8.279 0.039 +ATOM 49 CB LYS A 26 20.295 -0.524 9.893 0.058 +ATOM 50 CA ASN A 27 17.239 0.604 6.906 0.004 +ATOM 51 CB ASN A 27 16.864 -0.404 8.057 0.052 +ATOM 52 CA THR A 28 17.267 3.556 4.585 0.260 +ATOM 53 CB THR A 28 18.036 4.708 4.568 0.006 +ATOM 54 CA THR A 29 14.714 3.423 1.760 0.029 +ATOM 55 CB THR A 29 13.338 3.882 1.972 0.083 +ATOM 56 CA ILE A 30 16.144 3.463 -1.782 0.078 +ATOM 57 CB ILE A 30 17.342 2.185 -2.179 0.058 +ATOM 58 CA PRO A 31 16.749 6.365 -4.347 0.115 +ATOM 59 CB PRO A 31 15.570 6.147 -5.097 0.023 +ATOM 60 CA THR A 32 18.929 8.270 -1.942 0.124 +ATOM 61 CB THR A 32 19.024 7.621 -0.653 0.028 +ATOM 62 CA LYS A 33 21.457 11.046 -2.311 0.028 +ATOM 63 CB LYS A 33 22.177 12.389 -4.142 0.084 +ATOM 64 CA HIS A 34 23.273 11.688 0.890 0.040 +ATOM 65 CB HIS A 34 21.993 10.888 2.216 0.018 +ATOM 66 CA SER A 35 26.332 13.883 1.251 0.157 +ATOM 67 CB SER A 35 26.376 14.444 0.140 0.187 +ATOM 68 CA GLN A 36 29.322 14.776 3.564 0.239 +ATOM 69 CB GLN A 36 29.674 14.254 5.586 0.027 +ATOM 70 CA VAL A 37 32.167 17.262 4.680 0.152 +ATOM 71 CB VAL A 37 32.466 18.399 3.413 0.478 +ATOM 72 CA PHE A 38 35.579 15.393 5.653 0.166 +ATOM 73 CB PHE A 38 34.338 13.875 4.848 0.236 +ATOM 74 CA SER A 39 38.942 16.992 4.397 0.021 +ATOM 75 CB SER A 39 39.528 18.028 4.575 0.110 +ATOM 76 CA THR A 40 42.663 16.155 4.373 0.073 +ATOM 77 CB THR A 40 43.812 16.665 3.631 0.034 +ATOM 78 CA ALA A 41 44.583 14.509 7.283 0.938 +ATOM 79 CB ALA A 41 44.693 13.708 7.558 0.210 +ATOM 80 CA GLU A 42 47.386 17.127 7.075 1.001 +ATOM 81 CB GLU A 42 49.091 15.068 6.124 0.286 +ATOM 82 CA ASP A 43 50.036 19.366 5.332 0.028 +ATOM 83 CB ASP A 43 50.155 20.269 6.673 0.063 +ATOM 84 CA ASN A 44 50.238 19.026 1.544 0.045 +ATOM 85 CB ASN A 44 51.625 19.512 0.693 0.005 +ATOM 86 CA GLN A 45 48.561 15.623 1.647 0.023 +ATOM 87 CB GLN A 45 47.221 14.169 2.647 0.033 +ATOM 88 CA SER A 46 48.492 16.086 -2.180 0.656 +ATOM 89 CB SER A 46 48.933 15.291 -3.091 0.219 +ATOM 90 CA ALA A 47 45.861 13.321 -3.477 1.206 +ATOM 91 CB ALA A 47 46.511 12.899 -3.365 0.234 +ATOM 92 CA VAL A 48 45.279 9.640 -2.917 0.771 +ATOM 93 CB VAL A 48 44.175 10.133 -2.537 3.270 +ATOM 94 CA SER A 49 42.061 8.259 -0.406 0.232 +ATOM 95 CB SER A 49 42.371 7.316 -0.223 0.241 +ATOM 96 CA ILE A 50 38.771 6.171 0.056 0.202 +ATOM 97 CB ILE A 50 37.768 7.440 -1.010 0.036 +ATOM 98 CA HIS A 51 37.553 2.694 1.108 0.312 +ATOM 99 CB HIS A 51 38.071 1.331 2.288 0.054 +ATOM 100 CA VAL A 52 33.894 1.670 0.595 0.010 +ATOM 101 CB VAL A 52 33.150 2.803 -0.162 0.189 +ATOM 102 CA LEU A 53 32.306 -0.148 3.582 0.072 +ATOM 103 CB LEU A 53 33.745 0.323 4.801 1.416 +ATOM 104 CA GLN A 54 28.899 -1.697 4.089 0.260 +ATOM 105 CB GLN A 54 27.616 -3.063 3.233 0.056 +ATOM 106 CA GLY A 55 27.454 -0.758 7.500 0.258 +ATOM 107 CA GLU A 56 27.571 -1.678 11.214 0.067 +ATOM 108 CB GLU A 56 25.319 -1.341 11.136 0.004 +ATOM 109 CA ARG A 57 30.888 -1.663 13.153 0.070 +ATOM 110 CB ARG A 57 31.794 -4.197 14.475 0.005 +ATOM 111 CA LYS A 58 32.958 1.436 14.075 0.142 +ATOM 112 CB LYS A 58 30.781 2.093 15.594 0.028 +ATOM 113 CA ARG A 59 36.401 -0.214 13.441 0.046 +ATOM 114 CB ARG A 59 38.413 -1.462 15.071 0.016 +ATOM 115 CA ALA A 60 36.359 0.264 9.727 0.019 +ATOM 116 CB ALA A 60 36.857 0.681 9.402 0.034 +ATOM 117 CA ALA A 61 38.249 -2.964 9.212 0.006 +ATOM 118 CB ALA A 61 38.829 -3.053 9.667 0.019 +ATOM 119 CA ASP A 62 35.327 -4.644 10.930 0.008 +ATOM 120 CB ASP A 62 35.803 -4.767 12.514 0.010 +ATOM 121 CA ASN A 63 33.020 -3.720 8.085 0.009 +ATOM 122 CB ASN A 63 32.372 -2.362 8.801 0.006 +ATOM 123 CA LYS A 64 32.582 -5.000 4.510 0.004 +ATOM 124 CB LYS A 64 32.052 -6.586 2.500 0.006 +ATOM 125 CA SER A 65 34.860 -3.285 2.104 0.010 +ATOM 126 CB SER A 65 35.927 -3.192 1.785 0.026 +ATOM 127 CA LEU A 66 32.969 -2.549 -1.085 0.007 +ATOM 128 CB LEU A 66 31.093 -2.588 -0.430 0.004 +ATOM 129 CA GLY A 67 36.197 -1.141 -2.569 0.056 +ATOM 130 CA GLN A 68 38.690 1.738 -3.014 0.030 +ATOM 131 CB GLN A 68 40.402 1.649 -1.763 0.008 +ATOM 132 CA PHE A 69 39.056 5.082 -4.787 0.131 +ATOM 133 CB PHE A 69 37.321 6.024 -5.618 0.076 +ATOM 134 CA ASN A 70 41.798 7.729 -5.144 0.457 +ATOM 135 CB ASN A 70 43.245 7.081 -4.673 0.020 +ATOM 136 CA LEU A 71 41.037 11.417 -6.066 0.312 +ATOM 137 CB LEU A 71 40.018 13.154 -5.864 0.382 +ATOM 138 CA ASP A 72 44.319 13.165 -6.746 0.024 +ATOM 139 CB ASP A 72 45.138 12.639 -8.057 0.007 +ATOM 140 CA GLY A 73 45.423 16.592 -7.923 0.018 +ATOM 141 CA ILE A 74 45.113 18.431 -4.361 0.205 +ATOM 142 CB ILE A 74 45.961 18.510 -2.594 0.020 +ATOM 143 CA ASN A 75 46.499 21.824 -4.350 0.017 +ATOM 144 CB ASN A 75 46.058 22.579 -5.635 0.059 +ATOM 145 CA PRO A 76 48.968 22.473 -1.531 0.054 +ATOM 146 CB PRO A 76 49.720 22.969 -2.503 0.003 +ATOM 147 CA ALA A 77 47.170 23.547 1.676 0.005 +ATOM 148 CB ALA A 77 46.444 23.527 1.486 0.006 +ATOM 149 CA PRO A 78 47.021 23.013 5.443 0.189 +ATOM 150 CB PRO A 78 46.965 24.420 5.408 0.006 +ATOM 151 CA ARG A 79 45.662 20.121 7.472 0.108 +ATOM 152 CB ARG A 79 45.497 18.747 9.905 0.042 +ATOM 153 CA GLY A 80 41.883 20.309 7.290 0.036 +ATOM 154 CA MET A 81 41.390 22.985 4.587 0.150 +ATOM 155 CB MET A 81 42.207 25.001 5.236 0.045 +ATOM 156 CA PRO A 82 40.235 21.111 1.465 0.803 +ATOM 157 CB PRO A 82 41.729 21.002 1.618 0.086 +ATOM 158 CA GLN A 83 36.467 20.159 1.217 1.337 +ATOM 159 CB GLN A 83 36.002 22.281 0.956 0.137 +ATOM 160 CA ILE A 84 36.452 17.752 -1.573 0.392 +ATOM 161 CB ILE A 84 37.771 16.332 -1.558 0.535 +ATOM 162 CA GLU A 85 32.703 17.155 -2.035 2.326 +ATOM 163 CB GLU A 85 30.572 17.613 -2.297 0.172 +ATOM 164 CA VAL A 86 30.727 13.794 -1.447 1.189 +ATOM 165 CB VAL A 86 30.435 12.497 -1.787 0.148 +ATOM 166 CA THR A 87 27.106 11.744 -1.771 0.371 +ATOM 167 CB THR A 87 27.377 12.739 -3.065 0.320 +ATOM 168 CA PHE A 88 26.757 7.936 -1.691 0.230 +ATOM 169 CB PHE A 88 28.164 6.982 -0.408 0.072 +ATOM 170 CA ASP A 89 24.061 7.970 -4.323 0.046 +ATOM 171 CB ASP A 89 23.306 8.582 -5.785 0.014 +ATOM 172 CA ILE A 90 21.785 4.975 -4.598 0.043 +ATOM 173 CB ILE A 90 21.893 3.795 -3.266 0.020 +ATOM 174 CA ASP A 91 19.547 4.682 -7.683 0.048 +ATOM 175 CB ASP A 91 20.264 3.985 -8.943 0.019 +ATOM 176 CA ALA A 92 16.239 2.900 -8.241 0.021 +ATOM 177 CB ALA A 92 15.670 3.086 -8.665 0.004 +ATOM 178 CA ASP A 93 18.040 0.018 -9.848 0.033 +ATOM 179 CB ASP A 93 18.141 0.238 -11.417 0.046 +ATOM 180 CA GLY A 94 19.939 -0.370 -6.621 0.003 +ATOM 181 CA ILE A 95 23.292 0.871 -7.857 0.008 +ATOM 182 CB ILE A 95 23.499 0.560 -9.558 0.002 +ATOM 183 CA LEU A 96 25.607 2.705 -5.445 0.059 +ATOM 184 CB LEU A 96 26.402 2.941 -3.712 0.008 +ATOM 185 CA HIS A 97 27.114 5.551 -7.310 0.343 +ATOM 186 CB HIS A 97 26.036 5.386 -8.984 0.051 +ATOM 187 CA VAL A 98 30.078 6.999 -5.181 0.516 +ATOM 188 CB VAL A 98 30.814 7.216 -3.841 0.322 +ATOM 189 CA SER A 99 31.992 10.392 -6.112 0.225 +ATOM 190 CB SER A 99 31.369 11.183 -6.917 0.280 +ATOM 191 CA ALA A 100 34.657 13.000 -5.132 0.281 +ATOM 192 CB ALA A 100 34.896 13.502 -5.768 0.116 +ATOM 193 CA LYS A 101 35.282 17.139 -5.648 0.346 +ATOM 194 CB LYS A 101 33.212 17.681 -6.980 0.185 +ATOM 195 CA ASP A 102 36.518 20.924 -6.396 0.608 +ATOM 196 CB ASP A 102 37.002 22.955 -7.450 1.091 +ATOM 197 CA LYS A 103 35.081 23.768 -4.239 0.156 +ATOM 198 CB LYS A 103 33.493 21.982 -2.581 0.146 +ATOM 199 CA ASN A 104 38.968 23.654 -5.236 0.025 +ATOM 200 CB ASN A 104 40.467 24.339 -5.187 0.048 +ATOM 201 CA SER A 105 40.160 22.462 -8.738 0.070 +ATOM 202 CB SER A 105 40.990 21.484 -9.057 0.407 +ATOM 203 CA GLY A 106 36.959 20.589 -9.707 0.119 +ATOM 204 CA LYS A 107 38.491 17.176 -9.972 0.078 +ATOM 205 CB LYS A 107 40.841 17.395 -10.552 0.022 +ATOM 206 CA GLU A 108 35.854 14.542 -9.513 0.038 +ATOM 207 CB GLU A 108 33.752 14.067 -9.622 0.052 +ATOM 208 CA GLN A 109 36.350 10.771 -9.013 0.148 +ATOM 209 CB GLN A 109 38.469 10.099 -9.985 0.043 +ATOM 210 CA LYS A 110 33.721 7.985 -9.526 0.082 +ATOM 211 CB LYS A 110 31.625 8.862 -10.354 0.032 +ATOM 212 CA ILE A 111 33.290 4.442 -8.209 0.031 +ATOM 213 CB ILE A 111 33.929 3.735 -6.682 0.032 +ATOM 214 CA THR A 112 30.121 2.442 -8.988 0.006 +ATOM 215 CB THR A 112 29.461 2.763 -10.138 0.018 +ATOM 216 CA ILE A 113 28.850 -0.630 -7.364 0.038 +ATOM 217 CB ILE A 113 29.593 -0.449 -5.856 0.055 +ATOM 218 CA LYS A 114 26.557 -3.401 -8.501 0.054 +ATOM 219 CB LYS A 114 27.634 -5.180 -9.684 0.054 +ATOM 220 CA ALA A 115 23.536 -3.749 -6.411 0.028 +ATOM 221 CB ALA A 115 22.812 -3.731 -6.588 0.017 +ATOM 222 CA SER A 116 24.506 -7.391 -5.902 0.028 +ATOM 223 CB SER A 116 24.759 -7.907 -6.863 0.018 +ATOM 224 CA SER A 117 27.742 -6.294 -4.187 0.003 +ATOM 225 CB SER A 117 28.367 -5.738 -4.926 0.003 +ATOM 226 CA GLY A 118 28.167 -6.335 -0.421 0.051 +ATOM 227 CA LEU A 119 27.066 -8.778 2.202 0.152 +ATOM 228 CB LEU A 119 28.005 -8.416 3.800 0.016 +ATOM 229 CA ASN A 120 24.833 -11.664 1.447 1.207 +ATOM 230 CB ASN A 120 25.235 -13.132 1.818 0.072 +ATOM 231 CA GLU A 121 22.238 -11.170 4.249 1.329 +ATOM 232 CB GLU A 121 20.060 -12.593 3.177 0.296 +ATOM 233 CA ASP A 122 23.025 -14.398 6.093 0.115 +ATOM 234 CB ASP A 122 22.543 -15.952 5.866 0.026 +ATOM 235 CA GLU A 123 26.029 -12.139 6.077 0.465 +ATOM 236 CB GLU A 123 27.382 -12.511 4.528 0.114 +ATOM 237 CA ILE A 124 24.088 -8.913 6.799 0.875 +ATOM 238 CB ILE A 124 22.691 -8.797 5.651 0.041 +ATOM 239 CA GLN A 125 22.812 -9.964 10.312 1.016 +ATOM 240 CB GLN A 125 21.376 -12.279 9.808 0.246 +ATOM 241 CA LYS A 126 26.082 -11.578 11.272 0.405 +ATOM 242 CB LYS A 126 28.287 -12.556 11.124 0.017 +ATOM 243 CA MET A 127 26.370 -7.799 10.702 0.404 +ATOM 244 CB MET A 127 28.880 -8.073 10.498 0.234 +ATOM 245 CA VAL A 128 23.695 -7.067 13.468 0.146 +ATOM 246 CB VAL A 128 22.453 -6.797 12.827 0.083 +ATOM 247 CA ARG A 129 24.608 -10.333 15.026 0.201 +ATOM 248 CB ARG A 129 23.867 -12.760 13.991 0.060 +ATOM 249 CA ASP A 130 28.030 -9.109 15.775 0.271 +ATOM 250 CB ASP A 130 29.112 -10.097 15.070 0.042 +ATOM 251 CA ALA A 131 27.670 -5.289 15.833 0.989 +ATOM 252 CB ALA A 131 27.235 -4.758 15.498 0.095 +ATOM 253 CA GLU A 132 26.251 -4.934 19.367 1.436 +ATOM 254 CB GLU A 132 23.838 -6.280 18.958 0.221 +ATOM 255 CA ALA A 133 27.752 -8.264 20.530 0.069 +ATOM 256 CB ALA A 133 27.900 -8.963 20.266 0.011 +ATOM 257 CA ASN A 134 30.668 -5.863 20.334 0.405 +ATOM 258 CB ASN A 134 31.502 -6.851 19.482 0.059 +ATOM 259 CA ALA A 135 28.571 -2.720 21.053 0.861 +ATOM 260 CB ALA A 135 27.895 -2.584 21.421 0.108 +ATOM 261 CA GLU A 136 30.762 -0.807 23.458 1.216 +ATOM 262 CB GLU A 136 30.869 -2.549 25.526 0.153 +ATOM 263 CA ALA A 137 33.947 -2.536 22.278 0.138 +ATOM 264 CB ALA A 137 34.236 -3.252 22.103 0.074 +ATOM 265 CA ASP A 138 32.842 0.047 19.699 0.263 +ATOM 266 CB ASP A 138 32.362 -0.988 18.418 0.027 +ATOM 267 CA ARG A 139 31.944 2.422 22.484 0.016 +ATOM 268 CB ARG A 139 30.094 3.898 24.193 0.011 +ATOM 269 CA LYS A 140 35.611 2.047 23.275 0.132 +ATOM 270 CB LYS A 140 35.836 1.275 25.780 0.009 +ATOM 271 CA PHE A 141 37.176 1.782 19.762 0.977 +ATOM 272 CB PHE A 141 37.788 2.191 17.692 0.082 +ATOM 273 CA GLU A 142 36.539 5.521 19.082 1.306 +ATOM 274 CB GLU A 142 33.738 5.536 19.070 0.321 +ATOM 275 CA GLU A 143 36.405 6.674 22.635 0.181 +ATOM 276 CB GLU A 143 35.965 6.322 24.606 0.053 +ATOM 277 CA LEU A 144 39.975 6.097 21.669 0.109 +ATOM 278 CB LEU A 144 41.323 4.833 21.532 0.059 +ATOM 279 CA VAL A 145 39.667 7.712 18.201 0.036 +ATOM 280 CB VAL A 145 39.519 6.991 17.008 0.020 +ATOM 281 CA GLN A 146 38.104 10.861 19.436 0.173 +ATOM 282 CB GLN A 146 36.491 12.134 20.078 0.018 +ATOM 283 CA THR A 147 40.694 10.910 22.216 1.041 +ATOM 284 CB THR A 147 41.195 10.391 23.331 0.061 +ATOM 285 CA ARG A 148 43.881 11.968 20.511 1.813 +ATOM 286 CB ARG A 148 43.978 8.973 18.355 0.100 +ATOM 287 CA ASN A 149 42.219 12.565 17.175 0.086 +ATOM 288 CB ASN A 149 41.412 11.841 15.818 0.013 +ATOM 289 CA GLN A 150 41.781 15.420 19.638 0.306 +ATOM 290 CB GLN A 150 40.166 15.303 20.978 0.069 +ATOM 291 CA GLY A 151 45.491 15.403 20.295 0.027 +ATOM 292 CA ASP A 152 46.560 15.332 16.679 0.049 +ATOM 293 CB ASP A 152 46.725 14.664 15.200 0.033 +ATOM 294 CA HIS A 153 44.876 18.625 16.779 0.011 +ATOM 295 CB HIS A 153 43.676 20.159 16.864 0.034 +ATOM 296 CA LEU A 154 46.915 19.492 19.822 0.035 +ATOM 297 CB LEU A 154 46.487 19.582 21.659 0.004 +ATOM 298 CA LEU A 155 50.080 18.476 18.087 0.031 +ATOM 299 CB LEU A 155 51.299 17.021 17.883 0.032 +ATOM 300 CA HIS A 156 49.538 19.969 14.715 0.058 +ATOM 301 CB HIS A 156 49.158 19.967 12.829 0.078 +ATOM 302 CA SER A 157 48.185 23.099 16.225 0.083 +ATOM 303 CB SER A 157 47.078 23.272 16.492 0.042 +ATOM 304 CA THR A 158 51.043 23.338 18.794 0.304 +ATOM 305 CB THR A 158 51.282 23.991 20.162 0.111 +ATOM 306 CA ARG A 159 53.724 22.160 16.445 1.531 +ATOM 307 CB ARG A 159 54.754 19.671 16.400 0.036 +ATOM 308 CA LYS A 160 53.931 25.678 15.194 1.448 +ATOM 309 CB LYS A 160 51.003 25.739 13.674 0.566 +ATOM 310 CA GLN A 161 51.531 27.786 17.043 0.666 +ATOM 311 CB GLN A 161 49.673 27.614 18.110 0.022 +ATOM 312 CA VAL A 162 54.974 27.561 18.876 0.636 +ATOM 313 CB VAL A 162 55.903 26.605 19.075 0.111 +ATOM 314 CA GLU A 163 57.579 28.870 16.212 2.813 +ATOM 315 CB GLU A 163 56.637 27.896 13.709 0.404 +ATOM 316 CA GLU A 164 55.834 31.961 14.588 0.583 +ATOM 317 CB GLU A 164 52.963 31.716 14.481 0.562 +ATOM 318 CA ALA A 165 55.501 32.800 18.262 0.016 +ATOM 319 CB ALA A 165 55.368 32.310 18.855 0.029 +ATOM 320 CA GLY A 166 59.210 32.476 17.687 0.148 +ATOM 321 CA ASP A 167 61.166 34.872 19.809 0.035 +ATOM 322 CB ASP A 167 62.526 35.252 19.019 0.036 +ATOM 323 CA LYS A 168 57.801 35.671 21.132 0.074 +ATOM 324 CB LYS A 168 56.140 36.833 19.952 0.077 +ATOM 325 CA LEU A 169 58.039 32.697 23.480 0.067 +ATOM 326 CB LEU A 169 57.524 30.827 23.243 0.027 +ATOM 327 CA PRO A 170 60.232 32.227 26.510 0.015 +ATOM 328 CB PRO A 170 59.151 32.815 27.011 0.008 +ATOM 329 CA ALA A 171 63.057 29.661 26.576 0.009 +ATOM 330 CB ALA A 171 63.753 29.797 26.647 0.011 +ATOM 331 CA ASP A 172 61.677 28.128 29.737 0.026 +ATOM 332 CB ASP A 172 62.325 28.837 31.023 0.018 +ATOM 333 CA ASP A 173 58.404 27.877 27.967 0.038 +ATOM 334 CB ASP A 173 57.490 29.127 28.612 0.039 +ATOM 335 CA LYS A 174 59.798 26.562 24.728 0.015 +ATOM 336 CB LYS A 174 60.731 26.542 22.441 0.034 +ATOM 337 CA THR A 175 61.530 23.722 26.428 0.218 +ATOM 338 CB THR A 175 62.787 23.826 27.109 0.000 +ATOM 339 CA ALA A 176 58.433 22.471 28.245 0.113 +ATOM 340 CB ALA A 176 58.432 22.758 28.945 0.099 +ATOM 341 CA ILE A 177 56.241 22.128 25.110 0.041 +ATOM 342 CB ILE A 177 56.281 23.696 25.991 0.389 +ATOM 343 CA GLU A 178 59.013 20.959 22.941 0.114 +ATOM 344 CB GLU A 178 59.908 22.142 21.509 0.061 +ATOM 345 CA SER A 179 59.234 18.252 25.498 0.063 +ATOM 346 CB SER A 179 59.980 18.295 26.299 0.048 +ATOM 347 CA ALA A 180 55.517 17.633 25.931 0.015 +ATOM 348 CB ALA A 180 55.024 17.999 26.375 0.016 +ATOM 349 CA LEU A 181 55.065 17.771 22.197 0.015 +ATOM 350 CB LEU A 181 54.700 19.395 21.326 0.011 +ATOM 351 CA THR A 182 57.502 14.898 21.834 0.026 +ATOM 352 CB THR A 182 58.892 14.811 21.782 0.004 +ATOM 353 CA ALA A 183 55.768 12.866 24.494 0.035 +ATOM 354 CB ALA A 183 55.810 13.075 25.197 0.001 +ATOM 355 CA LEU A 184 52.467 13.504 22.769 0.046 +ATOM 356 CB LEU A 184 50.937 14.577 22.554 0.036 +ATOM 357 CA GLU A 185 53.866 12.420 19.473 0.026 +ATOM 358 CB GLU A 185 54.876 12.882 17.697 0.039 +ATOM 359 CA THR A 186 54.875 9.186 21.059 0.022 +ATOM 360 CB THR A 186 55.968 8.858 21.801 0.002 +ATOM 361 CA ALA A 187 51.587 8.611 22.890 0.020 +ATOM 362 CB ALA A 187 51.338 8.993 23.460 0.010 +ATOM 363 CA LEU A 188 49.725 9.119 19.651 0.013 +ATOM 364 CB LEU A 188 49.142 10.885 19.311 0.021 +ATOM 365 CA LYS A 189 51.784 6.257 18.338 0.048 +ATOM 366 CB LYS A 189 53.798 6.971 17.205 0.027 +ATOM 367 CA GLY A 190 49.982 3.839 20.627 0.007 +ATOM 368 CA GLU A 191 46.750 2.530 22.122 0.124 +ATOM 369 CB GLU A 191 46.222 1.383 20.153 0.013 +ATOM 370 CA ASP A 192 46.425 3.871 25.715 0.080 +ATOM 371 CB ASP A 192 47.262 3.760 27.190 0.052 +ATOM 372 CA LYS A 193 43.549 6.334 25.942 0.092 +ATOM 373 CB LYS A 193 41.256 6.986 26.271 0.141 +ATOM 374 CA ALA A 194 44.922 7.409 29.343 0.053 +ATOM 375 CB ALA A 194 44.895 6.971 29.933 0.005 +ATOM 376 CA ALA A 195 48.441 7.910 28.062 0.011 +ATOM 377 CB ALA A 195 48.938 7.392 27.885 0.006 +ATOM 378 CA ILE A 196 47.202 10.190 25.305 0.047 +ATOM 379 CB ILE A 196 46.780 9.190 23.964 0.007 +ATOM 380 CA GLU A 197 44.885 11.757 27.813 0.248 +ATOM 381 CB GLU A 197 43.026 11.069 28.184 0.076 +ATOM 382 CA ALA A 198 47.838 12.202 30.106 0.162 +ATOM 383 CB ALA A 198 48.402 11.774 30.373 0.052 +ATOM 384 CA LYS A 199 50.397 14.220 28.160 0.218 +ATOM 385 CB LYS A 199 52.202 12.207 27.623 0.074 +ATOM 386 CA MET A 200 47.430 16.067 26.454 0.106 +ATOM 387 CB MET A 200 45.783 15.558 25.024 0.010 +ATOM 388 CA GLN A 201 47.406 17.170 30.096 0.076 +ATOM 389 CB GLN A 201 46.656 16.571 32.023 0.066 +ATOM 390 CA GLU A 202 51.090 17.668 30.110 0.009 +ATOM 391 CB GLU A 202 53.116 17.015 30.182 0.056 +ATOM 392 CA LEU A 203 50.887 20.098 27.221 0.052 +ATOM 393 CB LEU A 203 50.748 19.478 25.398 0.010 +ATOM 394 CA ALA A 204 48.014 21.997 28.715 0.012 +ATOM 395 CB ALA A 204 47.315 21.784 28.736 0.016 +ATOM 396 CA GLN A 205 49.872 22.081 31.968 0.058 +ATOM 397 CB GLN A 205 49.420 20.661 33.348 0.080 +ATOM 398 CA VAL A 206 52.616 23.891 30.226 0.128 +ATOM 399 CB VAL A 206 53.647 22.914 30.076 0.007 +ATOM 400 CA SER A 207 51.328 25.962 27.356 0.062 +ATOM 401 CB SER A 207 51.295 25.207 26.526 0.015 +ATOM 402 CA GLN A 208 49.982 28.771 29.479 0.048 +ATOM 403 CB GLN A 208 49.025 29.287 31.255 0.052 +ATOM 404 CA LYS A 209 52.217 31.348 27.770 0.013 +ATOM 405 CB LYS A 209 53.683 33.458 27.712 0.003 +ATOM 406 CA LEU A 210 52.067 30.123 24.181 0.045 +ATOM 407 CB LEU A 210 51.811 29.304 22.432 0.031 +ATOM 408 CA MET A 211 48.322 30.395 24.354 0.135 +ATOM 409 CB MET A 211 47.800 28.214 24.191 0.003 +ATOM 410 CA GLU A 212 48.749 33.904 25.686 0.071 +ATOM 411 CB GLU A 212 49.919 35.316 26.683 0.023 +ATOM 412 CA ILE A 213 50.877 34.654 22.658 0.002 +ATOM 413 CB ILE A 213 52.545 34.557 22.746 0.016 +ATOM 414 CA ALA A 214 48.873 32.664 20.128 0.019 +ATOM 415 CB ALA A 214 48.908 31.941 20.051 0.016 +ATOM 416 CA GLN A 215 45.637 34.253 21.228 0.002 +ATOM 417 CB GLN A 215 44.305 35.338 22.578 0.009 +TER +ATOM 418 CA ASN B 1 35.579 18.439 10.289 0.020 +ATOM 419 CB ASN B 1 35.590 20.042 10.622 0.023 +ATOM 420 CA ARG B 2 36.407 14.776 9.761 0.015 +ATOM 421 CB ARG B 2 35.466 12.823 11.724 0.017 +ATOM 422 CA LEU B 3 39.540 13.987 7.801 0.020 +ATOM 423 CB LEU B 3 40.718 15.223 8.860 0.011 +ATOM 424 CA LEU B 4 40.190 10.238 7.076 0.204 +ATOM 425 CB LEU B 4 38.062 10.051 8.359 0.898 +ATOM 426 CA LEU B 5 43.709 9.748 4.896 0.271 +ATOM 427 CB LEU B 5 44.409 8.760 6.307 0.019 +ATOM 428 CA THR B 6 46.173 9.067 1.828 0.094 +ATOM 429 CB THR B 6 47.075 10.043 1.283 0.020 +ATOM 430 CA GLY B 7 46.798 5.490 0.649 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.40 ENERGY 1.92275E+03 +HELIX 1 H1 GLU 123 GLU 132 1 9 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 GLN 146 LYS 160 1 14 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 41 ASP 43 0 +SHEET 2 B4 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 PHE 88 ILE 90 0 +SHEET 2 B6 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B7 2 ILE 95 ALA 100 0 +SHEET 2 B7 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.170 +ATOM 2 CB VAL A 1 2.549 0.348 -0.388 0.042 +ATOM 3 CA LEU A 2 3.243 -3.813 0.000 0.765 +ATOM 4 CB LEU A 2 2.619 -5.553 -0.581 0.011 +ATOM 5 CA LEU A 3 6.949 -3.289 0.924 1.086 +ATOM 6 CB LEU A 3 7.670 -4.541 -0.617 0.425 +ATOM 7 CA LEU A 4 10.096 -1.149 0.505 0.033 +ATOM 8 CB LEU A 4 9.631 0.109 1.799 0.052 +ATOM 9 CA ASP A 5 13.484 -1.346 -1.236 0.027 +ATOM 10 CB ASP A 5 13.198 -1.346 -2.879 0.016 +ATOM 11 CA VAL A 6 15.793 -0.786 1.716 0.005 +ATOM 12 CB VAL A 6 15.024 -1.098 2.828 0.005 +ATOM 13 CA THR A 7 19.448 -0.795 2.641 0.011 +ATOM 14 CB THR A 7 20.126 0.434 2.648 0.009 +ATOM 15 CA PRO A 8 20.184 -3.704 5.004 0.047 +ATOM 16 CB PRO A 8 20.629 -4.038 3.805 0.007 +ATOM 17 CA LEU A 9 23.388 -2.357 6.426 0.055 +ATOM 18 CB LEU A 9 24.365 -3.948 6.785 0.004 +ATOM 19 CA SER A 10 24.907 1.113 6.755 0.181 +ATOM 20 CB SER A 10 24.912 1.439 7.838 0.026 +ATOM 21 CA LEU A 11 27.021 2.479 3.956 0.392 +ATOM 22 CB LEU A 11 26.195 1.784 2.432 0.127 +ATOM 23 CA GLY A 12 29.885 4.126 4.609 0.835 +ATOM 24 CA ILE A 13 33.914 4.961 4.270 1.336 +ATOM 25 CB ILE A 13 33.316 6.727 4.988 0.351 +ATOM 26 CA GLU A 14 36.999 5.191 6.310 3.328 +ATOM 27 CB GLU A 14 38.633 3.972 6.661 0.810 +ATOM 28 CA THR A 15 38.949 7.093 9.839 0.061 +ATOM 29 CB THR A 15 38.999 7.682 11.684 5.712 +ATOM 30 CA MET A 16 41.793 8.685 10.197 0.691 +ATOM 31 CB MET A 16 42.482 10.744 11.164 0.177 +ATOM 32 CA GLY A 17 42.307 6.215 13.017 0.864 +ATOM 33 CA GLY A 18 40.298 3.429 11.224 0.162 +ATOM 34 CA VAL A 19 36.642 4.121 11.999 0.114 +ATOM 35 CB VAL A 19 36.207 5.279 12.741 0.082 +ATOM 36 CA MET A 20 33.748 3.562 9.483 0.204 +ATOM 37 CB MET A 20 31.972 2.671 8.716 0.250 +ATOM 38 CA THR A 21 31.570 6.906 9.787 0.088 +ATOM 39 CB THR A 21 30.508 8.037 10.230 0.814 +ATOM 40 CA THR A 22 28.346 6.429 7.953 0.053 +ATOM 41 CB THR A 22 27.349 5.762 8.606 0.020 +ATOM 42 CA LEU A 23 26.889 8.327 4.976 0.002 +ATOM 43 CB LEU A 23 28.440 9.084 4.029 0.012 +ATOM 44 CA ILE A 24 23.839 6.082 4.528 0.082 +ATOM 45 CB ILE A 24 23.369 6.150 2.810 0.009 +ATOM 46 CA ALA A 25 22.156 4.470 7.553 0.096 +ATOM 47 CB ALA A 25 21.846 4.999 8.004 0.019 +ATOM 48 CA LYS A 26 20.697 0.999 8.276 0.054 +ATOM 49 CB LYS A 26 20.358 -0.785 9.935 0.067 +ATOM 50 CA ASN A 27 17.307 0.384 6.960 0.015 +ATOM 51 CB ASN A 27 16.931 -0.642 8.093 0.068 +ATOM 52 CA THR A 28 17.324 3.422 4.650 0.186 +ATOM 53 CB THR A 28 18.100 4.552 4.676 0.005 +ATOM 54 CA THR A 29 14.819 3.325 1.793 0.012 +ATOM 55 CB THR A 29 13.425 3.768 2.051 0.079 +ATOM 56 CA ILE A 30 16.196 3.399 -1.620 0.056 +ATOM 57 CB ILE A 30 17.398 2.149 -2.091 0.031 +ATOM 58 CA PRO A 31 16.794 6.390 -4.236 0.137 +ATOM 59 CB PRO A 31 15.648 6.169 -4.949 0.019 +ATOM 60 CA THR A 32 18.967 8.160 -1.724 0.131 +ATOM 61 CB THR A 32 19.085 7.550 -0.498 0.021 +ATOM 62 CA LYS A 33 21.535 11.031 -2.073 0.016 +ATOM 63 CB LYS A 33 22.258 12.408 -3.907 0.092 +ATOM 64 CA HIS A 34 23.348 11.600 1.126 0.066 +ATOM 65 CB HIS A 34 22.051 10.767 2.449 0.023 +ATOM 66 CA SER A 35 26.416 13.821 1.525 0.187 +ATOM 67 CB SER A 35 26.436 14.364 0.473 0.231 +ATOM 68 CA GLN A 36 29.405 14.677 3.848 0.337 +ATOM 69 CB GLN A 36 29.748 14.085 5.884 0.033 +ATOM 70 CA VAL A 37 32.262 17.063 4.927 0.254 +ATOM 71 CB VAL A 37 32.529 18.204 3.819 0.647 +ATOM 72 CA PHE A 38 35.641 15.292 5.967 0.181 +ATOM 73 CB PHE A 38 34.387 13.746 5.093 0.253 +ATOM 74 CA SER A 39 39.039 16.828 4.764 0.037 +ATOM 75 CB SER A 39 39.589 17.836 4.924 0.130 +ATOM 76 CA THR A 40 42.697 15.988 4.681 0.059 +ATOM 77 CB THR A 40 43.863 16.517 3.958 0.033 +ATOM 78 CA ALA A 41 44.678 14.368 7.584 1.128 +ATOM 79 CB ALA A 41 44.756 13.549 7.823 0.337 +ATOM 80 CA GLU A 42 47.592 16.764 7.322 1.273 +ATOM 81 CB GLU A 42 49.126 14.925 6.442 0.371 +ATOM 82 CA ASP A 43 50.047 19.171 5.717 0.034 +ATOM 83 CB ASP A 43 50.205 20.072 7.082 0.066 +ATOM 84 CA ASN A 44 50.330 18.943 1.914 0.039 +ATOM 85 CB ASN A 44 51.699 19.426 1.073 0.004 +ATOM 86 CA GLN A 45 48.606 15.504 1.914 0.047 +ATOM 87 CB GLN A 45 47.280 14.037 2.917 0.025 +ATOM 88 CA SER A 46 48.596 16.053 -1.842 0.465 +ATOM 89 CB SER A 46 49.002 15.302 -2.757 0.178 +ATOM 90 CA ALA A 47 45.887 13.173 -3.151 0.911 +ATOM 91 CB ALA A 47 46.553 12.928 -3.111 0.324 +ATOM 92 CA VAL A 48 45.465 9.559 -2.776 0.546 +ATOM 93 CB VAL A 48 44.212 10.124 -2.147 3.379 +ATOM 94 CA SER A 49 42.116 8.286 -0.284 0.540 +ATOM 95 CB SER A 49 42.457 7.198 -0.056 0.267 +ATOM 96 CA ILE A 50 38.852 6.099 0.185 0.272 +ATOM 97 CB ILE A 50 37.846 7.367 -0.838 0.052 +ATOM 98 CA HIS A 51 37.614 2.666 1.130 0.375 +ATOM 99 CB HIS A 51 38.153 1.198 2.352 0.068 +ATOM 100 CA VAL A 52 33.923 1.619 0.666 0.022 +ATOM 101 CB VAL A 52 33.214 2.697 -0.049 0.245 +ATOM 102 CA LEU A 53 32.424 -0.296 3.599 0.089 +ATOM 103 CB LEU A 53 33.837 0.051 4.854 1.298 +ATOM 104 CA GLN A 54 28.959 -1.799 4.122 0.309 +ATOM 105 CB GLN A 54 27.661 -3.202 3.205 0.068 +ATOM 106 CA GLY A 55 27.573 -1.060 7.567 0.314 +ATOM 107 CA GLU A 56 27.661 -1.925 11.199 0.067 +ATOM 108 CB GLU A 56 25.392 -1.610 11.139 0.004 +ATOM 109 CA ARG A 57 30.941 -1.960 13.129 0.079 +ATOM 110 CB ARG A 57 31.855 -4.528 14.429 0.003 +ATOM 111 CA LYS A 58 32.989 1.119 14.158 0.194 +ATOM 112 CB LYS A 58 30.864 1.734 15.652 0.040 +ATOM 113 CA ARG A 59 36.431 -0.510 13.464 0.064 +ATOM 114 CB ARG A 59 38.484 -1.806 15.087 0.022 +ATOM 115 CA ALA A 60 36.440 0.026 9.732 0.022 +ATOM 116 CB ALA A 60 36.924 0.433 9.426 0.047 +ATOM 117 CA ALA A 61 38.317 -3.202 9.193 0.007 +ATOM 118 CB ALA A 61 38.904 -3.296 9.654 0.016 +ATOM 119 CA ASP A 62 35.396 -4.926 10.873 0.012 +ATOM 120 CB ASP A 62 35.871 -5.067 12.469 0.013 +ATOM 121 CA ASN A 63 33.090 -3.939 8.042 0.013 +ATOM 122 CB ASN A 63 32.433 -2.587 8.789 0.008 +ATOM 123 CA LYS A 64 32.643 -5.166 4.443 0.005 +ATOM 124 CB LYS A 64 32.117 -6.702 2.422 0.009 +ATOM 125 CA SER A 65 34.941 -3.391 2.077 0.011 +ATOM 126 CB SER A 65 36.004 -3.293 1.772 0.027 +ATOM 127 CA LEU A 66 33.042 -2.599 -1.101 0.006 +ATOM 128 CB LEU A 66 31.167 -2.653 -0.450 0.007 +ATOM 129 CA GLY A 67 36.270 -1.165 -2.548 0.066 +ATOM 130 CA GLN A 68 38.716 1.723 -2.995 0.039 +ATOM 131 CB GLN A 68 40.479 1.604 -1.702 0.010 +ATOM 132 CA PHE A 69 39.176 5.058 -4.642 0.095 +ATOM 133 CB PHE A 69 37.394 6.076 -5.466 0.102 +ATOM 134 CA ASN A 70 41.842 7.728 -4.965 0.445 +ATOM 135 CB ASN A 70 43.302 7.080 -4.512 0.016 +ATOM 136 CA LEU A 71 41.032 11.463 -5.936 0.271 +ATOM 137 CB LEU A 71 40.053 13.204 -5.641 0.301 +ATOM 138 CA ASP A 72 44.384 13.231 -6.444 0.009 +ATOM 139 CB ASP A 72 45.214 12.703 -7.804 0.011 +ATOM 140 CA GLY A 73 45.509 16.638 -7.643 0.030 +ATOM 141 CA ILE A 74 45.169 18.446 -3.924 0.127 +ATOM 142 CB ILE A 74 46.015 18.472 -2.246 0.068 +ATOM 143 CA ASN A 75 46.582 21.832 -3.929 0.049 +ATOM 144 CB ASN A 75 46.125 22.613 -5.225 0.078 +ATOM 145 CA PRO A 76 49.035 22.429 -1.073 0.044 +ATOM 146 CB PRO A 76 49.788 22.940 -2.061 0.002 +ATOM 147 CA ALA A 77 47.228 23.417 2.138 0.006 +ATOM 148 CB ALA A 77 46.516 23.419 1.940 0.004 +ATOM 149 CA PRO A 78 47.098 22.872 5.859 0.218 +ATOM 150 CB PRO A 78 47.035 24.238 5.870 0.008 +ATOM 151 CA ARG A 79 45.706 19.943 7.820 0.140 +ATOM 152 CB ARG A 79 45.556 18.486 10.286 0.050 +ATOM 153 CA GLY A 80 41.954 20.122 7.677 0.011 +ATOM 154 CA MET A 81 41.438 22.789 5.011 0.140 +ATOM 155 CB MET A 81 42.268 24.814 5.700 0.040 +ATOM 156 CA PRO A 82 40.372 21.057 1.943 0.665 +ATOM 157 CB PRO A 82 41.773 20.910 2.032 0.087 +ATOM 158 CA GLN A 83 36.606 19.912 1.523 0.743 +ATOM 159 CB GLN A 83 36.086 22.179 1.355 0.085 +ATOM 160 CA ILE A 84 36.242 17.871 -1.142 0.246 +ATOM 161 CB ILE A 84 37.782 16.308 -1.201 0.475 +ATOM 162 CA GLU A 85 33.017 16.936 -1.673 1.312 +ATOM 163 CB GLU A 85 30.656 17.543 -1.957 0.125 +ATOM 164 CA VAL A 86 30.814 13.929 -1.140 1.216 +ATOM 165 CB VAL A 86 30.495 12.480 -1.520 0.066 +ATOM 166 CA THR A 87 27.249 11.690 -1.659 0.626 +ATOM 167 CB THR A 87 27.412 12.676 -2.789 0.284 +ATOM 168 CA PHE A 88 26.803 7.967 -1.502 0.247 +ATOM 169 CB PHE A 88 28.240 6.925 -0.229 0.069 +ATOM 170 CA ASP A 89 24.089 7.964 -4.201 0.054 +ATOM 171 CB ASP A 89 23.364 8.608 -5.603 0.007 +ATOM 172 CA ILE A 90 21.878 4.973 -4.466 0.034 +ATOM 173 CB ILE A 90 21.974 3.781 -3.165 0.015 +ATOM 174 CA ASP A 91 19.602 4.774 -7.548 0.061 +ATOM 175 CB ASP A 91 20.336 4.073 -8.853 0.021 +ATOM 176 CA ALA A 92 16.296 2.967 -8.143 0.024 +ATOM 177 CB ALA A 92 15.734 3.171 -8.576 0.005 +ATOM 178 CA ASP A 93 18.107 0.097 -9.820 0.048 +ATOM 179 CB ASP A 93 18.214 0.363 -11.402 0.060 +ATOM 180 CA GLY A 94 20.009 -0.333 -6.561 0.005 +ATOM 181 CA ILE A 95 23.351 0.944 -7.833 0.010 +ATOM 182 CB ILE A 95 23.570 0.659 -9.519 0.005 +ATOM 183 CA LEU A 96 25.674 2.717 -5.356 0.084 +ATOM 184 CB LEU A 96 26.472 2.933 -3.620 0.008 +ATOM 185 CA HIS A 97 27.201 5.607 -7.139 0.493 +ATOM 186 CB HIS A 97 26.094 5.474 -8.876 0.047 +ATOM 187 CA VAL A 98 30.210 7.107 -5.026 0.338 +ATOM 188 CB VAL A 98 30.906 7.186 -3.729 0.369 +ATOM 189 CA SER A 99 32.039 10.458 -5.877 0.147 +ATOM 190 CB SER A 99 31.463 11.199 -6.646 0.372 +ATOM 191 CA ALA A 100 34.669 12.966 -4.911 0.400 +ATOM 192 CB ALA A 100 34.954 13.505 -5.502 0.033 +ATOM 193 CA LYS A 101 35.407 17.257 -5.375 0.241 +ATOM 194 CB LYS A 101 33.283 17.762 -6.648 0.085 +ATOM 195 CA ASP A 102 36.522 20.960 -5.985 0.419 +ATOM 196 CB ASP A 102 37.031 22.916 -6.958 1.485 +ATOM 197 CA LYS A 103 35.124 23.668 -3.732 0.182 +ATOM 198 CB LYS A 103 33.586 21.973 -2.186 0.227 +ATOM 199 CA ASN A 104 39.060 23.689 -4.863 0.011 +ATOM 200 CB ASN A 104 40.540 24.356 -4.742 0.033 +ATOM 201 CA SER A 105 40.225 22.507 -8.224 0.038 +ATOM 202 CB SER A 105 41.019 21.604 -8.604 0.456 +ATOM 203 CA GLY A 106 37.037 20.736 -9.349 0.115 +ATOM 204 CA LYS A 107 38.580 17.273 -9.631 0.076 +ATOM 205 CB LYS A 107 40.924 17.509 -10.214 0.029 +ATOM 206 CA GLU A 108 35.911 14.584 -9.216 0.056 +ATOM 207 CB GLU A 108 33.806 14.143 -9.341 0.056 +ATOM 208 CA GLN A 109 36.435 10.868 -8.813 0.198 +ATOM 209 CB GLN A 109 38.518 10.214 -9.769 0.058 +ATOM 210 CA LYS A 110 33.841 8.081 -9.373 0.077 +ATOM 211 CB LYS A 110 31.682 8.983 -10.174 0.039 +ATOM 212 CA ILE A 111 33.362 4.519 -8.083 0.008 +ATOM 213 CB ILE A 111 33.981 3.765 -6.583 0.062 +ATOM 214 CA THR A 112 30.173 2.501 -8.914 0.008 +ATOM 215 CB THR A 112 29.519 2.866 -10.061 0.011 +ATOM 216 CA ILE A 113 28.946 -0.535 -7.342 0.023 +ATOM 217 CB ILE A 113 29.670 -0.401 -5.820 0.049 +ATOM 218 CA LYS A 114 26.596 -3.325 -8.533 0.070 +ATOM 219 CB LYS A 114 27.708 -5.100 -9.757 0.065 +ATOM 220 CA ALA A 115 23.587 -3.698 -6.420 0.054 +ATOM 221 CB ALA A 115 22.881 -3.676 -6.623 0.010 +ATOM 222 CA SER A 116 24.577 -7.371 -5.990 0.023 +ATOM 223 CB SER A 116 24.837 -7.862 -6.980 0.020 +ATOM 224 CA SER A 117 27.808 -6.298 -4.252 0.003 +ATOM 225 CB SER A 117 28.439 -5.722 -4.995 0.002 +ATOM 226 CA GLY A 118 28.226 -6.399 -0.516 0.055 +ATOM 227 CA LEU A 119 27.172 -8.860 2.072 0.148 +ATOM 228 CB LEU A 119 28.084 -8.550 3.686 0.020 +ATOM 229 CA ASN A 120 24.840 -11.735 1.325 1.507 +ATOM 230 CB ASN A 120 25.301 -13.257 1.634 0.082 +ATOM 231 CA GLU A 121 22.169 -11.433 3.938 1.519 +ATOM 232 CB GLU A 121 20.179 -12.696 2.988 0.357 +ATOM 233 CA ASP A 122 23.060 -14.575 5.882 0.169 +ATOM 234 CB ASP A 122 22.596 -16.133 5.611 0.022 +ATOM 235 CA GLU A 123 26.152 -12.291 5.942 0.495 +ATOM 236 CB GLU A 123 27.483 -12.662 4.327 0.123 +ATOM 237 CA ILE A 124 24.147 -9.094 6.746 1.134 +ATOM 238 CB ILE A 124 22.759 -8.964 5.545 0.044 +ATOM 239 CA GLN A 125 22.763 -10.378 10.027 1.243 +ATOM 240 CB GLN A 125 21.466 -12.478 9.609 0.309 +ATOM 241 CA LYS A 126 26.145 -11.814 11.104 0.457 +ATOM 242 CB LYS A 126 28.369 -12.826 10.929 0.020 +ATOM 243 CA MET A 127 26.505 -8.046 10.688 0.539 +ATOM 244 CB MET A 127 28.905 -8.321 10.411 0.283 +ATOM 245 CA VAL A 128 23.831 -7.387 13.257 0.142 +ATOM 246 CB VAL A 128 22.538 -7.107 12.714 0.085 +ATOM 247 CA ARG A 129 24.656 -10.639 14.931 0.275 +ATOM 248 CB ARG A 129 23.920 -13.103 13.794 0.081 +ATOM 249 CA ASP A 130 28.127 -9.415 15.640 0.264 +ATOM 250 CB ASP A 130 29.200 -10.441 14.915 0.051 +ATOM 251 CA ALA A 131 27.730 -5.632 15.855 1.224 +ATOM 252 CB ALA A 131 27.318 -5.115 15.468 0.094 +ATOM 253 CA GLU A 132 26.151 -5.480 19.212 1.612 +ATOM 254 CB GLU A 132 23.952 -6.671 18.866 0.275 +ATOM 255 CA ALA A 133 27.798 -8.697 20.406 0.102 +ATOM 256 CB ALA A 133 27.962 -9.386 20.134 0.015 +ATOM 257 CA ASN A 134 30.756 -6.249 20.289 0.356 +ATOM 258 CB ASN A 134 31.593 -7.275 19.380 0.063 +ATOM 259 CA ALA A 135 28.675 -3.110 21.036 1.026 +ATOM 260 CB ALA A 135 27.994 -3.034 21.389 0.131 +ATOM 261 CA GLU A 136 30.800 -1.479 23.618 1.320 +ATOM 262 CB GLU A 136 30.927 -3.058 25.472 0.178 +ATOM 263 CA ALA A 137 34.000 -2.987 22.264 0.160 +ATOM 264 CB ALA A 137 34.294 -3.689 22.077 0.106 +ATOM 265 CA ASP A 138 32.918 -0.379 19.649 0.267 +ATOM 266 CB ASP A 138 32.435 -1.384 18.415 0.024 +ATOM 267 CA ARG A 139 32.019 1.964 22.533 0.020 +ATOM 268 CB ARG A 139 30.156 3.403 24.289 0.012 +ATOM 269 CA LYS A 140 35.695 1.538 23.368 0.160 +ATOM 270 CB LYS A 140 35.907 0.745 25.820 0.012 +ATOM 271 CA PHE A 141 37.254 1.433 19.838 1.238 +ATOM 272 CB PHE A 141 37.864 1.825 17.744 0.080 +ATOM 273 CA GLU A 142 36.387 5.004 19.194 1.550 +ATOM 274 CB GLU A 142 33.861 5.097 19.196 0.387 +ATOM 275 CA GLU A 143 36.474 6.222 22.734 0.212 +ATOM 276 CB GLU A 143 36.026 5.810 24.770 0.072 +ATOM 277 CA LEU A 144 40.102 5.652 21.800 0.101 +ATOM 278 CB LEU A 144 41.415 4.380 21.642 0.072 +ATOM 279 CA VAL A 145 39.738 7.281 18.380 0.045 +ATOM 280 CB VAL A 145 39.581 6.604 17.170 0.023 +ATOM 281 CA GLN A 146 38.187 10.446 19.668 0.168 +ATOM 282 CB GLN A 146 36.554 11.713 20.329 0.022 +ATOM 283 CA THR A 147 40.783 10.507 22.415 1.252 +ATOM 284 CB THR A 147 41.277 9.919 23.551 0.059 +ATOM 285 CA ARG A 148 43.920 11.292 20.639 2.101 +ATOM 286 CB ARG A 148 44.039 8.595 18.568 0.138 +ATOM 287 CA ASN A 149 42.299 12.159 17.434 0.106 +ATOM 288 CB ASN A 149 41.482 11.478 16.065 0.010 +ATOM 289 CA GLN A 150 41.863 15.073 19.916 0.297 +ATOM 290 CB GLN A 150 40.218 14.872 21.290 0.075 +ATOM 291 CA GLY A 151 45.561 14.997 20.626 0.044 +ATOM 292 CA ASP A 152 46.648 14.921 16.979 0.057 +ATOM 293 CB ASP A 152 46.800 14.304 15.478 0.041 +ATOM 294 CA HIS A 153 44.950 18.253 17.125 0.016 +ATOM 295 CB HIS A 153 43.731 19.799 17.251 0.051 +ATOM 296 CA LEU A 154 46.980 19.074 20.190 0.036 +ATOM 297 CB LEU A 154 46.555 19.124 22.040 0.007 +ATOM 298 CA LEU A 155 50.159 18.047 18.481 0.052 +ATOM 299 CB LEU A 155 51.376 16.615 18.226 0.038 +ATOM 300 CA HIS A 156 49.608 19.643 15.094 0.079 +ATOM 301 CB HIS A 156 49.225 19.663 13.183 0.102 +ATOM 302 CA SER A 157 48.282 22.755 16.693 0.115 +ATOM 303 CB SER A 157 47.145 22.914 16.951 0.044 +ATOM 304 CA THR A 158 51.089 22.923 19.268 0.345 +ATOM 305 CB THR A 158 51.340 23.541 20.585 0.138 +ATOM 306 CA ARG A 159 53.787 21.901 16.871 1.958 +ATOM 307 CB ARG A 159 54.839 19.288 16.777 0.062 +ATOM 308 CA LYS A 160 53.774 25.281 15.556 1.591 +ATOM 309 CB LYS A 160 51.143 25.408 14.196 0.726 +ATOM 310 CA GLN A 161 51.620 27.404 17.554 0.675 +ATOM 311 CB GLN A 161 49.727 27.213 18.634 0.022 +ATOM 312 CA VAL A 162 55.170 27.215 19.375 0.957 +ATOM 313 CB VAL A 162 56.002 26.198 19.575 0.097 +ATOM 314 CA GLU A 163 57.478 28.444 16.598 3.541 +ATOM 315 CB GLU A 163 56.700 27.600 14.296 0.498 +ATOM 316 CA GLU A 164 55.760 31.544 15.229 0.820 +ATOM 317 CB GLU A 164 53.110 31.374 15.087 0.718 +ATOM 318 CA ALA A 165 55.559 32.432 18.886 0.020 +ATOM 319 CB ALA A 165 55.435 31.907 19.442 0.039 +ATOM 320 CA GLY A 166 59.305 32.068 18.279 0.147 +ATOM 321 CA ASP A 167 61.277 34.429 20.450 0.053 +ATOM 322 CB ASP A 167 62.613 34.833 19.665 0.049 +ATOM 323 CA LYS A 168 57.860 35.237 21.821 0.075 +ATOM 324 CB LYS A 168 56.185 36.418 20.627 0.098 +ATOM 325 CA LEU A 169 58.125 32.154 24.108 0.061 +ATOM 326 CB LEU A 169 57.600 30.322 23.821 0.023 +ATOM 327 CA PRO A 170 60.297 31.678 27.104 0.009 +ATOM 328 CB PRO A 170 59.212 32.262 27.623 0.007 +ATOM 329 CA ALA A 171 63.114 29.117 27.119 0.016 +ATOM 330 CB ALA A 171 63.829 29.247 27.210 0.012 +ATOM 331 CA ASP A 172 61.759 27.501 30.257 0.023 +ATOM 332 CB ASP A 172 62.402 28.211 31.573 0.029 +ATOM 333 CA ASP A 173 58.431 27.313 28.511 0.047 +ATOM 334 CB ASP A 173 57.557 28.560 29.165 0.048 +ATOM 335 CA LYS A 174 59.871 26.056 25.206 0.011 +ATOM 336 CB LYS A 174 60.802 26.070 22.922 0.040 +ATOM 337 CA THR A 175 61.612 23.160 26.885 0.207 +ATOM 338 CB THR A 175 62.853 23.267 27.558 0.000 +ATOM 339 CA ALA A 176 58.549 21.871 28.722 0.116 +ATOM 340 CB ALA A 176 58.519 22.155 29.397 0.093 +ATOM 341 CA ILE A 177 56.309 21.645 25.523 0.028 +ATOM 342 CB ILE A 177 56.288 23.152 26.415 0.438 +ATOM 343 CA GLU A 178 59.070 20.469 23.338 0.150 +ATOM 344 CB GLU A 178 59.985 21.697 21.909 0.082 +ATOM 345 CA SER A 179 59.311 17.661 25.881 0.059 +ATOM 346 CB SER A 179 60.056 17.735 26.666 0.060 +ATOM 347 CA ALA A 180 55.590 17.124 26.274 0.011 +ATOM 348 CB ALA A 180 55.096 17.465 26.727 0.018 +ATOM 349 CA LEU A 181 55.124 17.294 22.535 0.020 +ATOM 350 CB LEU A 181 54.762 18.944 21.689 0.015 +ATOM 351 CA THR A 182 57.581 14.416 22.121 0.023 +ATOM 352 CB THR A 182 58.962 14.343 22.073 0.003 +ATOM 353 CA ALA A 183 55.847 12.352 24.746 0.035 +ATOM 354 CB ALA A 183 55.874 12.549 25.455 0.003 +ATOM 355 CA LEU A 184 52.517 13.038 23.075 0.060 +ATOM 356 CB LEU A 184 50.994 14.115 22.848 0.041 +ATOM 357 CA GLU A 185 53.918 11.987 19.714 0.035 +ATOM 358 CB GLU A 185 54.953 12.491 17.934 0.053 +ATOM 359 CA THR A 186 54.947 8.715 21.262 0.023 +ATOM 360 CB THR A 186 56.039 8.392 21.985 0.004 +ATOM 361 CA ALA A 187 51.672 8.138 23.075 0.022 +ATOM 362 CB ALA A 187 51.408 8.504 23.657 0.012 +ATOM 363 CA LEU A 188 49.783 8.706 19.855 0.019 +ATOM 364 CB LEU A 188 49.204 10.481 19.534 0.025 +ATOM 365 CA LYS A 189 51.837 5.843 18.470 0.049 +ATOM 366 CB LYS A 189 53.880 6.589 17.348 0.034 +ATOM 367 CA GLY A 190 50.034 3.382 20.742 0.007 +ATOM 368 CA GLU A 191 46.830 2.064 22.170 0.105 +ATOM 369 CB GLU A 191 46.296 0.961 20.210 0.016 +ATOM 370 CA ASP A 192 46.520 3.291 25.806 0.108 +ATOM 371 CB ASP A 192 47.342 3.186 27.290 0.044 +ATOM 372 CA LYS A 193 43.639 5.858 26.050 0.085 +ATOM 373 CB LYS A 193 41.293 6.464 26.432 0.137 +ATOM 374 CA ALA A 194 44.991 6.808 29.523 0.039 +ATOM 375 CB ALA A 194 44.960 6.361 30.089 0.006 +ATOM 376 CA ALA A 195 48.497 7.317 28.241 0.008 +ATOM 377 CB ALA A 195 49.001 6.823 28.047 0.003 +ATOM 378 CA ILE A 196 47.276 9.666 25.501 0.071 +ATOM 379 CB ILE A 196 46.846 8.688 24.146 0.009 +ATOM 380 CA GLU A 197 44.983 11.213 28.044 0.264 +ATOM 381 CB GLU A 197 43.065 10.487 28.414 0.099 +ATOM 382 CA ALA A 198 47.959 11.625 30.344 0.154 +ATOM 383 CB ALA A 198 48.472 11.177 30.598 0.035 +ATOM 384 CA LYS A 199 50.472 13.558 28.453 0.222 +ATOM 385 CB LYS A 199 52.242 11.649 27.872 0.095 +ATOM 386 CA MET A 200 47.488 15.521 26.714 0.089 +ATOM 387 CB MET A 200 45.859 15.041 25.324 0.011 +ATOM 388 CA GLN A 201 47.430 16.587 30.458 0.077 +ATOM 389 CB GLN A 201 46.704 15.935 32.358 0.071 +ATOM 390 CA GLU A 202 51.175 17.063 30.453 0.009 +ATOM 391 CB GLU A 202 53.209 16.398 30.510 0.069 +ATOM 392 CA LEU A 203 50.951 19.540 27.593 0.054 +ATOM 393 CB LEU A 203 50.823 18.946 25.765 0.014 +ATOM 394 CA ALA A 204 48.081 21.393 29.101 0.020 +ATOM 395 CB ALA A 204 47.378 21.192 29.139 0.016 +ATOM 396 CA GLN A 205 49.931 21.458 32.395 0.078 +ATOM 397 CB GLN A 205 49.478 19.974 33.764 0.106 +ATOM 398 CA VAL A 206 52.723 23.297 30.663 0.113 +ATOM 399 CB VAL A 206 53.722 22.306 30.505 0.007 +ATOM 400 CA SER A 207 51.403 25.348 27.814 0.072 +ATOM 401 CB SER A 207 51.359 24.646 26.997 0.020 +ATOM 402 CA GLN A 208 50.049 28.185 30.009 0.054 +ATOM 403 CB GLN A 208 49.080 28.663 31.820 0.060 +ATOM 404 CA LYS A 209 52.311 30.795 28.347 0.013 +ATOM 405 CB LYS A 209 53.752 32.884 28.330 0.002 +ATOM 406 CA LEU A 210 52.115 29.618 24.750 0.054 +ATOM 407 CB LEU A 210 51.890 28.828 22.996 0.044 +ATOM 408 CA MET A 211 48.389 29.840 24.914 0.185 +ATOM 409 CB MET A 211 47.867 27.710 24.715 0.004 +ATOM 410 CA GLU A 212 48.788 33.344 26.291 0.097 +ATOM 411 CB GLU A 212 49.995 34.775 27.343 0.031 +ATOM 412 CA ILE A 213 50.924 34.184 23.297 0.002 +ATOM 413 CB ILE A 213 52.622 34.084 23.388 0.022 +ATOM 414 CA ALA A 214 48.960 32.213 20.732 0.022 +ATOM 415 CB ALA A 214 48.976 31.492 20.645 0.023 +ATOM 416 CA GLN A 215 45.709 33.794 21.864 0.001 +ATOM 417 CB GLN A 215 44.368 34.863 23.240 0.011 +TER +ATOM 418 CA ASN B 1 35.641 18.209 10.651 0.020 +ATOM 419 CB ASN B 1 35.654 19.791 11.011 0.024 +ATOM 420 CA ARG B 2 36.493 14.513 10.028 0.023 +ATOM 421 CB ARG B 2 35.535 12.527 11.982 0.014 +ATOM 422 CA LEU B 3 39.615 13.776 8.109 0.021 +ATOM 423 CB LEU B 3 40.778 14.982 9.157 0.015 +ATOM 424 CA LEU B 4 40.233 10.055 7.251 0.314 +ATOM 425 CB LEU B 4 38.208 9.847 8.496 1.420 +ATOM 426 CA LEU B 5 43.715 9.599 5.094 0.404 +ATOM 427 CB LEU B 5 44.465 8.568 6.504 0.032 +ATOM 428 CA THR B 6 46.201 8.932 2.080 0.125 +ATOM 429 CB THR B 6 47.134 9.938 1.505 0.040 +ATOM 430 CA GLY B 7 46.877 5.455 0.773 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.50 ENERGY 1.63883E+03 +HELIX 1 H1 GLU 123 GLU 132 1 9 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 PHE 88 ILE 90 0 +SHEET 2 B5 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B6 2 ILE 95 ALA 100 0 +SHEET 2 B6 2 GLN 109 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.111 +ATOM 2 CB VAL A 1 2.627 0.308 -0.347 0.021 +ATOM 3 CA LEU A 2 3.326 -3.866 0.000 0.682 +ATOM 4 CB LEU A 2 2.684 -5.607 -0.650 0.004 +ATOM 5 CA LEU A 3 7.079 -3.476 0.756 1.076 +ATOM 6 CB LEU A 3 7.712 -4.548 -0.621 0.392 +ATOM 7 CA LEU A 4 10.153 -1.233 0.501 0.032 +ATOM 8 CB LEU A 4 9.693 0.036 1.848 0.058 +ATOM 9 CA ASP A 5 13.529 -1.385 -1.210 0.027 +ATOM 10 CB ASP A 5 13.253 -1.354 -2.881 0.016 +ATOM 11 CA VAL A 6 15.859 -0.870 1.742 0.005 +ATOM 12 CB VAL A 6 15.090 -1.199 2.840 0.004 +ATOM 13 CA THR A 7 19.521 -0.901 2.656 0.012 +ATOM 14 CB THR A 7 20.197 0.323 2.683 0.010 +ATOM 15 CA PRO A 8 20.218 -3.848 4.967 0.052 +ATOM 16 CB PRO A 8 20.690 -4.170 3.757 0.009 +ATOM 17 CA LEU A 9 23.438 -2.532 6.413 0.057 +ATOM 18 CB LEU A 9 24.428 -4.131 6.740 0.002 +ATOM 19 CA SER A 10 24.966 0.979 6.800 0.397 +ATOM 20 CB SER A 10 24.969 1.254 7.892 0.022 +ATOM 21 CA LEU A 11 26.992 2.295 3.999 0.111 +ATOM 22 CB LEU A 11 26.225 1.666 2.475 0.254 +ATOM 23 CA GLY A 12 29.964 4.010 4.789 0.979 +ATOM 24 CA ILE A 13 34.028 4.930 4.188 1.657 +ATOM 25 CB ILE A 13 33.378 6.630 5.144 0.208 +ATOM 26 CA GLU A 14 37.117 5.124 6.705 2.317 +ATOM 27 CB GLU A 14 38.746 3.801 6.847 1.066 +ATOM 28 CA THR A 15 39.097 6.936 9.970 0.023 +ATOM 29 CB THR A 15 38.943 7.394 11.628 7.244 +ATOM 30 CA MET A 16 41.763 8.398 10.402 0.483 +ATOM 31 CB MET A 16 42.521 10.464 11.385 0.047 +ATOM 32 CA GLY A 17 42.492 5.825 13.169 0.726 +ATOM 33 CA GLY A 18 40.384 3.161 11.327 0.169 +ATOM 34 CA VAL A 19 36.681 3.827 12.165 0.145 +ATOM 35 CB VAL A 19 36.259 4.972 12.883 0.091 +ATOM 36 CA MET A 20 33.839 3.409 9.559 0.215 +ATOM 37 CB MET A 20 32.010 2.494 8.769 0.297 +ATOM 38 CA THR A 21 31.613 6.681 9.994 0.070 +ATOM 39 CB THR A 21 30.639 7.728 10.389 0.966 +ATOM 40 CA THR A 22 28.391 6.213 8.084 0.059 +ATOM 41 CB THR A 22 27.398 5.546 8.738 0.028 +ATOM 42 CA LEU A 23 26.942 8.183 5.135 0.004 +ATOM 43 CB LEU A 23 28.494 8.953 4.226 0.012 +ATOM 44 CA ILE A 24 23.924 5.934 4.691 0.064 +ATOM 45 CB ILE A 24 23.439 6.036 2.954 0.009 +ATOM 46 CA ALA A 25 22.219 4.305 7.685 0.089 +ATOM 47 CB ALA A 25 21.923 4.797 8.123 0.012 +ATOM 48 CA LYS A 26 20.762 0.818 8.272 0.075 +ATOM 49 CB LYS A 26 20.421 -1.032 9.974 0.070 +ATOM 50 CA ASN A 27 17.362 0.183 6.999 0.035 +ATOM 51 CB ASN A 27 16.991 -0.868 8.124 0.076 +ATOM 52 CA THR A 28 17.380 3.299 4.714 0.069 +ATOM 53 CB THR A 28 18.163 4.409 4.782 0.003 +ATOM 54 CA THR A 29 14.904 3.243 1.847 0.019 +ATOM 55 CB THR A 29 13.511 3.668 2.134 0.062 +ATOM 56 CA ILE A 30 16.259 3.369 -1.496 0.026 +ATOM 57 CB ILE A 30 17.453 2.133 -2.013 0.012 +ATOM 58 CA PRO A 31 16.825 6.409 -4.105 0.145 +ATOM 59 CB PRO A 31 15.721 6.200 -4.795 0.027 +ATOM 60 CA THR A 32 19.014 8.081 -1.511 0.106 +ATOM 61 CB THR A 32 19.146 7.496 -0.342 0.012 +ATOM 62 CA LYS A 33 21.596 11.014 -1.833 0.007 +ATOM 63 CB LYS A 33 22.335 12.439 -3.671 0.087 +ATOM 64 CA HIS A 34 23.427 11.529 1.368 0.097 +ATOM 65 CB HIS A 34 22.107 10.657 2.684 0.025 +ATOM 66 CA SER A 35 26.500 13.771 1.807 0.172 +ATOM 67 CB SER A 35 26.493 14.295 0.811 0.237 +ATOM 68 CA GLN A 36 29.479 14.591 4.128 0.378 +ATOM 69 CB GLN A 36 29.819 13.925 6.184 0.031 +ATOM 70 CA VAL A 37 32.362 16.874 5.169 0.326 +ATOM 71 CB VAL A 37 32.590 18.011 4.230 0.694 +ATOM 72 CA PHE A 38 35.702 15.212 6.278 0.186 +ATOM 73 CB PHE A 38 34.433 13.628 5.338 0.246 +ATOM 74 CA SER A 39 39.110 16.667 5.137 0.054 +ATOM 75 CB SER A 39 39.640 17.653 5.275 0.134 +ATOM 76 CA THR A 40 42.749 15.831 4.991 0.037 +ATOM 77 CB THR A 40 43.912 16.377 4.288 0.029 +ATOM 78 CA ALA A 41 44.753 14.228 7.883 1.090 +ATOM 79 CB ALA A 41 44.811 13.410 8.083 0.470 +ATOM 80 CA GLU A 42 47.807 16.403 7.565 1.313 +ATOM 81 CB GLU A 42 49.156 14.796 6.763 0.368 +ATOM 82 CA ASP A 43 50.055 18.988 6.096 0.035 +ATOM 83 CB ASP A 43 50.254 19.884 7.492 0.056 +ATOM 84 CA ASN A 44 50.415 18.863 2.292 0.026 +ATOM 85 CB ASN A 44 51.768 19.347 1.457 0.003 +ATOM 86 CA GLN A 45 48.658 15.411 2.186 0.192 +ATOM 87 CB GLN A 45 47.338 13.920 3.191 0.013 +ATOM 88 CA SER A 46 48.658 15.979 -1.526 0.276 +ATOM 89 CB SER A 46 49.057 15.316 -2.420 0.126 +ATOM 90 CA ALA A 47 45.967 13.118 -2.815 0.664 +ATOM 91 CB ALA A 47 46.612 12.987 -2.853 0.462 +ATOM 92 CA VAL A 48 45.568 9.448 -2.584 0.314 +ATOM 93 CB VAL A 48 44.233 10.112 -1.756 3.265 +ATOM 94 CA SER A 49 42.215 8.335 -0.198 0.975 +ATOM 95 CB SER A 49 42.551 7.098 0.101 0.274 +ATOM 96 CA ILE A 50 38.931 6.060 0.311 0.339 +ATOM 97 CB ILE A 50 37.925 7.309 -0.663 0.059 +ATOM 98 CA HIS A 51 37.661 2.647 1.150 0.346 +ATOM 99 CB HIS A 51 38.229 1.077 2.415 0.077 +ATOM 100 CA VAL A 52 33.961 1.592 0.736 0.036 +ATOM 101 CB VAL A 52 33.277 2.602 0.063 0.268 +ATOM 102 CA LEU A 53 32.530 -0.430 3.613 0.086 +ATOM 103 CB LEU A 53 33.923 -0.202 4.901 1.183 +ATOM 104 CA GLN A 54 29.022 -1.881 4.153 0.294 +ATOM 105 CB GLN A 54 27.702 -3.326 3.172 0.067 +ATOM 106 CA GLY A 55 27.694 -1.355 7.625 0.326 +ATOM 107 CA GLU A 56 27.742 -2.158 11.187 0.047 +ATOM 108 CB GLU A 56 25.463 -1.866 11.139 0.004 +ATOM 109 CA ARG A 57 30.995 -2.242 13.098 0.070 +ATOM 110 CB ARG A 57 31.915 -4.844 14.376 0.002 +ATOM 111 CA LYS A 58 33.013 0.812 14.236 0.219 +ATOM 112 CB LYS A 58 30.945 1.385 15.703 0.045 +ATOM 113 CA ARG A 59 36.452 -0.791 13.479 0.074 +ATOM 114 CB ARG A 59 38.553 -2.140 15.097 0.026 +ATOM 115 CA ALA A 60 36.517 -0.202 9.730 0.019 +ATOM 116 CB ALA A 60 36.990 0.201 9.440 0.058 +ATOM 117 CA ALA A 61 38.383 -3.424 9.172 0.008 +ATOM 118 CB ALA A 61 38.974 -3.525 9.634 0.012 +ATOM 119 CA ASP A 62 35.463 -5.194 10.809 0.014 +ATOM 120 CB ASP A 62 35.936 -5.353 12.417 0.015 +ATOM 121 CA ASN A 63 33.155 -4.143 7.993 0.014 +ATOM 122 CB ASN A 63 32.490 -2.797 8.772 0.009 +ATOM 123 CA LYS A 64 32.702 -5.315 4.372 0.004 +ATOM 124 CB LYS A 64 32.179 -6.801 2.341 0.011 +ATOM 125 CA SER A 65 35.018 -3.479 2.045 0.009 +ATOM 126 CB SER A 65 36.080 -3.377 1.753 0.030 +ATOM 127 CA LEU A 66 33.111 -2.633 -1.118 0.004 +ATOM 128 CB LEU A 66 31.239 -2.702 -0.472 0.010 +ATOM 129 CA GLY A 67 36.339 -1.170 -2.530 0.062 +ATOM 130 CA GLN A 68 38.737 1.718 -2.974 0.047 +ATOM 131 CB GLN A 68 40.553 1.574 -1.641 0.011 +ATOM 132 CA PHE A 69 39.295 5.048 -4.494 0.039 +ATOM 133 CB PHE A 69 37.465 6.146 -5.312 0.120 +ATOM 134 CA ASN A 70 41.879 7.761 -4.792 0.396 +ATOM 135 CB ASN A 70 43.356 7.098 -4.352 0.012 +ATOM 136 CA LEU A 71 41.032 11.514 -5.790 0.231 +ATOM 137 CB LEU A 71 40.088 13.261 -5.410 0.226 +ATOM 138 CA ASP A 72 44.441 13.306 -6.146 0.068 +ATOM 139 CB ASP A 72 45.286 12.780 -7.549 0.012 +ATOM 140 CA GLY A 73 45.590 16.723 -7.316 0.040 +ATOM 141 CA ILE A 74 45.221 18.439 -3.519 0.043 +ATOM 142 CB ILE A 74 46.064 18.438 -1.906 0.151 +ATOM 143 CA ASN A 75 46.670 21.864 -3.490 0.090 +ATOM 144 CB ASN A 75 46.190 22.664 -4.809 0.091 +ATOM 145 CA PRO A 76 49.096 22.392 -0.610 0.027 +ATOM 146 CB PRO A 76 49.853 22.920 -1.613 0.002 +ATOM 147 CA ALA A 77 47.283 23.295 2.594 0.006 +ATOM 148 CB ALA A 77 46.584 23.319 2.395 0.002 +ATOM 149 CA PRO A 78 47.174 22.738 6.287 0.203 +ATOM 150 CB PRO A 78 47.103 24.063 6.337 0.008 +ATOM 151 CA ARG A 79 45.749 19.779 8.163 0.152 +ATOM 152 CB ARG A 79 45.611 18.231 10.667 0.051 +ATOM 153 CA GLY A 80 42.016 19.938 8.063 0.012 +ATOM 154 CA MET A 81 41.491 22.621 5.462 0.092 +ATOM 155 CB MET A 81 42.327 24.634 6.171 0.026 +ATOM 156 CA PRO A 82 40.488 20.988 2.399 0.451 +ATOM 157 CB PRO A 82 41.808 20.820 2.440 0.106 +ATOM 158 CA GLN A 83 36.750 19.728 1.876 0.127 +ATOM 159 CB GLN A 83 36.170 22.093 1.770 0.053 +ATOM 160 CA ILE A 84 36.105 17.946 -0.741 0.136 +ATOM 161 CB ILE A 84 37.793 16.297 -0.849 0.394 +ATOM 162 CA GLU A 85 33.263 16.750 -1.317 0.387 +ATOM 163 CB GLU A 85 30.730 17.489 -1.615 0.082 +ATOM 164 CA VAL A 86 30.860 14.014 -0.826 0.927 +ATOM 165 CB VAL A 86 30.571 12.462 -1.246 0.095 +ATOM 166 CA THR A 87 27.418 11.701 -1.547 0.857 +ATOM 167 CB THR A 87 27.442 12.637 -2.513 0.199 +ATOM 168 CA PHE A 88 26.833 8.001 -1.316 0.222 +ATOM 169 CB PHE A 88 28.310 6.878 -0.050 0.057 +ATOM 170 CA ASP A 89 24.125 7.984 -4.070 0.048 +ATOM 171 CB ASP A 89 23.422 8.651 -5.417 0.003 +ATOM 172 CA ILE A 90 21.957 4.978 -4.341 0.021 +ATOM 173 CB ILE A 90 22.049 3.781 -3.064 0.010 +ATOM 174 CA ASP A 91 19.655 4.885 -7.404 0.061 +ATOM 175 CB ASP A 91 20.405 4.177 -8.761 0.019 +ATOM 176 CA ALA A 92 16.353 3.051 -8.046 0.026 +ATOM 177 CB ALA A 92 15.797 3.275 -8.486 0.005 +ATOM 178 CA ASP A 93 18.171 0.196 -9.784 0.058 +ATOM 179 CB ASP A 93 18.284 0.509 -11.388 0.065 +ATOM 180 CA GLY A 94 20.074 -0.280 -6.502 0.008 +ATOM 181 CA ILE A 95 23.408 1.041 -7.802 0.013 +ATOM 182 CB ILE A 95 23.639 0.777 -9.480 0.007 +ATOM 183 CA LEU A 96 25.729 2.737 -5.268 0.104 +ATOM 184 CB LEU A 96 26.538 2.939 -3.527 0.008 +ATOM 185 CA HIS A 97 27.302 5.689 -6.958 0.520 +ATOM 186 CB HIS A 97 26.153 5.582 -8.763 0.036 +ATOM 187 CA VAL A 98 30.333 7.232 -4.878 0.168 +ATOM 188 CB VAL A 98 30.994 7.178 -3.623 0.397 +ATOM 189 CA SER A 99 32.062 10.509 -5.635 0.293 +ATOM 190 CB SER A 99 31.550 11.220 -6.370 0.402 +ATOM 191 CA ALA A 100 34.728 13.044 -4.714 0.536 +ATOM 192 CB ALA A 100 35.019 13.537 -5.230 0.007 +ATOM 193 CA LYS A 101 35.486 17.331 -5.070 0.148 +ATOM 194 CB LYS A 101 33.339 17.841 -6.305 0.039 +ATOM 195 CA ASP A 102 36.538 21.031 -5.587 0.178 +ATOM 196 CB ASP A 102 37.055 22.873 -6.457 1.736 +ATOM 197 CA LYS A 103 35.184 23.568 -3.222 0.178 +ATOM 198 CB LYS A 103 33.684 21.976 -1.788 0.297 +ATOM 199 CA ASN A 104 39.114 23.739 -4.462 0.010 +ATOM 200 CB ASN A 104 40.605 24.386 -4.285 0.016 +ATOM 201 CA SER A 105 40.303 22.555 -7.724 0.038 +ATOM 202 CB SER A 105 41.044 21.738 -8.145 0.406 +ATOM 203 CA GLY A 106 37.116 20.896 -8.988 0.092 +ATOM 204 CA LYS A 107 38.656 17.381 -9.281 0.051 +ATOM 205 CB LYS A 107 41.005 17.635 -9.870 0.031 +ATOM 206 CA GLU A 108 35.974 14.649 -8.917 0.075 +ATOM 207 CB GLU A 108 33.854 14.236 -9.057 0.051 +ATOM 208 CA GLN A 109 36.520 10.970 -8.613 0.221 +ATOM 209 CB GLN A 109 38.561 10.342 -9.547 0.064 +ATOM 210 CA LYS A 110 33.963 8.197 -9.214 0.057 +ATOM 211 CB LYS A 110 31.736 9.121 -9.990 0.040 +ATOM 212 CA ILE A 111 33.420 4.606 -7.955 0.003 +ATOM 213 CB ILE A 111 34.024 3.808 -6.483 0.092 +ATOM 214 CA THR A 112 30.240 2.605 -8.845 0.009 +ATOM 215 CB THR A 112 29.578 2.993 -9.986 0.016 +ATOM 216 CA ILE A 113 29.023 -0.451 -7.316 0.009 +ATOM 217 CB ILE A 113 29.742 -0.341 -5.780 0.042 +ATOM 218 CA LYS A 114 26.642 -3.213 -8.567 0.071 +ATOM 219 CB LYS A 114 27.782 -4.998 -9.832 0.069 +ATOM 220 CA ALA A 115 23.626 -3.642 -6.420 0.080 +ATOM 221 CB ALA A 115 22.944 -3.605 -6.656 0.005 +ATOM 222 CA SER A 116 24.646 -7.323 -6.079 0.012 +ATOM 223 CB SER A 116 24.911 -7.795 -7.099 0.018 +ATOM 224 CA SER A 117 27.867 -6.286 -4.325 0.003 +ATOM 225 CB SER A 117 28.508 -5.685 -5.068 0.002 +ATOM 226 CA GLY A 118 28.286 -6.436 -0.614 0.046 +ATOM 227 CA LEU A 119 27.269 -8.932 1.941 0.109 +ATOM 228 CB LEU A 119 28.159 -8.666 3.570 0.023 +ATOM 229 CA ASN A 120 24.850 -11.785 1.192 1.522 +ATOM 230 CB ASN A 120 25.365 -13.364 1.442 0.074 +ATOM 231 CA GLU A 121 22.076 -11.681 3.621 1.402 +ATOM 232 CB GLU A 121 20.296 -12.777 2.796 0.325 +ATOM 233 CA ASP A 122 23.105 -14.721 5.661 0.216 +ATOM 234 CB ASP A 122 22.649 -16.294 5.347 0.013 +ATOM 235 CA GLU A 123 26.259 -12.426 5.811 0.428 +ATOM 236 CB GLU A 123 27.581 -12.794 4.119 0.108 +ATOM 237 CA ILE A 124 24.206 -9.263 6.677 1.173 +ATOM 238 CB ILE A 124 22.827 -9.114 5.432 0.042 +ATOM 239 CA GLN A 125 22.709 -10.785 9.736 1.252 +ATOM 240 CB GLN A 125 21.556 -12.658 9.404 0.299 +ATOM 241 CA LYS A 126 26.192 -12.024 10.927 0.418 +ATOM 242 CB LYS A 126 28.446 -13.077 10.724 0.015 +ATOM 243 CA MET A 127 26.663 -8.281 10.658 0.587 +ATOM 244 CB MET A 127 28.925 -8.553 10.315 0.257 +ATOM 245 CA VAL A 128 23.952 -7.687 13.042 0.098 +ATOM 246 CB VAL A 128 22.617 -7.400 12.593 0.057 +ATOM 247 CA ARG A 129 24.703 -10.924 14.831 0.312 +ATOM 248 CB ARG A 129 23.969 -13.431 13.585 0.089 +ATOM 249 CA ASP A 130 28.219 -9.706 15.500 0.220 +ATOM 250 CB ASP A 130 29.287 -10.770 14.750 0.052 +ATOM 251 CA ALA A 131 27.795 -5.961 15.851 1.211 +ATOM 252 CB ALA A 131 27.399 -5.461 15.426 0.083 +ATOM 253 CA GLU A 132 26.030 -6.019 19.055 1.477 +ATOM 254 CB GLU A 132 24.064 -7.047 18.769 0.250 +ATOM 255 CA ALA A 133 27.853 -9.109 20.265 0.116 +ATOM 256 CB ALA A 133 28.022 -9.792 19.991 0.021 +ATOM 257 CA ASN A 134 30.833 -6.622 20.241 0.262 +ATOM 258 CB ASN A 134 31.679 -7.687 19.268 0.055 +ATOM 259 CA ALA A 135 28.770 -3.496 20.998 0.973 +ATOM 260 CB ALA A 135 28.091 -3.475 21.343 0.144 +ATOM 261 CA GLU A 136 30.839 -2.143 23.781 1.161 +ATOM 262 CB GLU A 136 30.983 -3.554 25.409 0.150 +ATOM 263 CA ALA A 137 34.048 -3.425 22.227 0.151 +ATOM 264 CB ALA A 137 34.346 -4.112 22.039 0.133 +ATOM 265 CA ASP A 138 32.993 -0.791 19.603 0.229 +ATOM 266 CB ASP A 138 32.505 -1.769 18.404 0.017 +ATOM 267 CA ARG A 139 32.097 1.509 22.565 0.023 +ATOM 268 CB ARG A 139 30.215 2.917 24.376 0.010 +ATOM 269 CA LYS A 140 35.775 1.043 23.454 0.169 +ATOM 270 CB LYS A 140 35.974 0.225 25.850 0.011 +ATOM 271 CA PHE A 141 37.330 1.083 19.921 1.275 +ATOM 272 CB PHE A 141 37.937 1.469 17.790 0.066 +ATOM 273 CA GLU A 142 36.215 4.508 19.288 1.527 +ATOM 274 CB GLU A 142 33.982 4.670 19.312 0.353 +ATOM 275 CA GLU A 143 36.546 5.778 22.824 0.201 +ATOM 276 CB GLU A 143 36.084 5.303 24.928 0.078 +ATOM 277 CA LEU A 144 40.220 5.222 21.927 0.072 +ATOM 278 CB LEU A 144 41.507 3.935 21.745 0.077 +ATOM 279 CA VAL A 145 39.806 6.856 18.550 0.044 +ATOM 280 CB VAL A 145 39.639 6.226 17.326 0.021 +ATOM 281 CA GLN A 146 38.271 10.037 19.892 0.140 +ATOM 282 CB GLN A 146 36.612 11.299 20.576 0.023 +ATOM 283 CA THR A 147 40.856 10.113 22.619 1.231 +ATOM 284 CB THR A 147 41.352 9.454 23.768 0.055 +ATOM 285 CA ARG A 148 43.973 10.611 20.750 2.029 +ATOM 286 CB ARG A 148 44.101 8.227 18.780 0.148 +ATOM 287 CA ASN A 149 42.365 11.771 17.683 0.129 +ATOM 288 CB ASN A 149 41.548 11.128 16.309 0.008 +ATOM 289 CA GLN A 150 41.944 14.728 20.185 0.248 +ATOM 290 CB GLN A 150 40.265 14.445 21.598 0.066 +ATOM 291 CA GLY A 151 45.634 14.594 20.953 0.059 +ATOM 292 CA ASP A 152 46.730 14.519 17.284 0.057 +ATOM 293 CB ASP A 152 46.872 13.950 15.752 0.042 +ATOM 294 CA HIS A 153 45.024 17.883 17.464 0.020 +ATOM 295 CB HIS A 153 43.781 19.447 17.634 0.061 +ATOM 296 CA LEU A 154 47.039 18.663 20.556 0.027 +ATOM 297 CB LEU A 154 46.619 18.671 22.420 0.010 +ATOM 298 CA LEU A 155 50.237 17.624 18.870 0.070 +ATOM 299 CB LEU A 155 51.451 16.215 18.565 0.040 +ATOM 300 CA HIS A 156 49.677 19.320 15.482 0.090 +ATOM 301 CB HIS A 156 49.287 19.365 13.533 0.112 +ATOM 302 CA SER A 157 48.373 22.419 17.162 0.134 +ATOM 303 CB SER A 157 47.211 22.561 17.408 0.040 +ATOM 304 CA THR A 158 51.128 22.514 19.746 0.315 +ATOM 305 CB THR A 158 51.393 23.093 21.005 0.138 +ATOM 306 CA ARG A 159 53.848 21.638 17.304 2.045 +ATOM 307 CB ARG A 159 54.922 18.905 17.153 0.089 +ATOM 308 CA LYS A 160 53.603 24.898 15.888 1.402 +ATOM 309 CB LYS A 160 51.286 25.081 14.716 0.734 +ATOM 310 CA GLN A 161 51.723 27.030 18.085 0.563 +ATOM 311 CB GLN A 161 49.780 26.814 19.162 0.025 +ATOM 312 CA VAL A 162 55.331 26.880 19.869 1.159 +ATOM 313 CB VAL A 162 56.093 25.792 20.074 0.058 +ATOM 314 CA GLU A 163 57.380 28.015 16.968 3.649 +ATOM 315 CB GLU A 163 56.763 27.306 14.888 0.488 +ATOM 316 CA GLU A 164 55.658 31.128 15.869 0.907 +ATOM 317 CB GLU A 164 53.259 31.034 15.697 0.739 +ATOM 318 CA ALA A 165 55.619 32.063 19.517 0.025 +ATOM 319 CB ALA A 165 55.499 31.507 20.030 0.043 +ATOM 320 CA GLY A 166 59.398 31.660 18.870 0.102 +ATOM 321 CA ASP A 167 61.376 33.986 21.095 0.077 +ATOM 322 CB ASP A 167 62.699 34.415 20.312 0.058 +ATOM 323 CA LYS A 168 57.926 34.793 22.522 0.064 +ATOM 324 CB LYS A 168 56.226 36.003 21.304 0.100 +ATOM 325 CA LEU A 169 58.202 31.618 24.721 0.040 +ATOM 326 CB LEU A 169 57.670 29.817 24.394 0.020 +ATOM 327 CA PRO A 170 60.365 31.124 27.707 0.002 +ATOM 328 CB PRO A 170 59.273 31.705 28.237 0.008 +ATOM 329 CA ALA A 171 63.167 28.573 27.656 0.024 +ATOM 330 CB ALA A 171 63.901 28.698 27.769 0.010 +ATOM 331 CA ASP A 172 61.837 26.872 30.770 0.020 +ATOM 332 CB ASP A 172 62.477 27.585 32.122 0.035 +ATOM 333 CA ASP A 173 58.458 26.745 29.046 0.041 +ATOM 334 CB ASP A 173 57.621 27.993 29.714 0.051 +ATOM 335 CA LYS A 174 59.937 25.553 25.690 0.008 +ATOM 336 CB LYS A 174 60.870 25.600 23.400 0.038 +ATOM 337 CA THR A 175 61.693 22.599 27.340 0.143 +ATOM 338 CB THR A 175 62.916 22.710 28.003 0.000 +ATOM 339 CA ALA A 176 58.653 21.265 29.178 0.097 +ATOM 340 CB ALA A 176 58.601 21.553 29.844 0.071 +ATOM 341 CA ILE A 177 56.381 21.169 25.947 0.023 +ATOM 342 CB ILE A 177 56.291 22.613 26.839 0.418 +ATOM 343 CA GLU A 178 59.123 19.971 23.736 0.170 +ATOM 344 CB GLU A 178 60.061 21.257 22.305 0.091 +ATOM 345 CA SER A 179 59.386 17.074 26.250 0.038 +ATOM 346 CB SER A 179 60.133 17.179 27.029 0.066 +ATOM 347 CA ALA A 180 55.656 16.620 26.616 0.006 +ATOM 348 CB ALA A 180 55.165 16.935 27.073 0.019 +ATOM 349 CA LEU A 181 55.182 16.816 22.868 0.023 +ATOM 350 CB LEU A 181 54.820 18.498 22.049 0.016 +ATOM 351 CA THR A 182 57.655 13.943 22.400 0.016 +ATOM 352 CB THR A 182 59.029 13.882 22.358 0.002 +ATOM 353 CA ALA A 183 55.921 11.843 24.994 0.030 +ATOM 354 CB ALA A 183 55.934 12.027 25.709 0.006 +ATOM 355 CA LEU A 184 52.569 12.574 23.374 0.069 +ATOM 356 CB LEU A 184 51.046 13.658 23.136 0.041 +ATOM 357 CA GLU A 185 53.960 11.561 19.959 0.041 +ATOM 358 CB GLU A 185 55.027 12.108 18.166 0.057 +ATOM 359 CA THR A 186 55.017 8.251 21.455 0.018 +ATOM 360 CB THR A 186 56.109 7.933 22.164 0.007 +ATOM 361 CA ALA A 187 51.752 7.674 23.257 0.023 +ATOM 362 CB ALA A 187 51.473 8.024 23.848 0.015 +ATOM 363 CA LEU A 188 49.841 8.298 20.053 0.024 +ATOM 364 CB LEU A 188 49.264 10.085 19.752 0.027 +ATOM 365 CA LYS A 189 51.880 5.437 18.598 0.037 +ATOM 366 CB LYS A 189 53.961 6.219 17.485 0.036 +ATOM 367 CA GLY A 190 50.091 2.937 20.846 0.006 +ATOM 368 CA GLU A 191 46.900 1.605 22.214 0.072 +ATOM 369 CB GLU A 191 46.365 0.548 20.263 0.018 +ATOM 370 CA ASP A 192 46.603 2.726 25.881 0.126 +ATOM 371 CB ASP A 192 47.417 2.620 27.379 0.030 +ATOM 372 CA LYS A 193 43.742 5.382 26.157 0.072 +ATOM 373 CB LYS A 193 41.330 5.949 26.586 0.113 +ATOM 374 CA ALA A 194 45.043 6.213 29.686 0.024 +ATOM 375 CB ALA A 194 45.020 5.755 30.235 0.009 +ATOM 376 CA ALA A 195 48.556 6.734 28.408 0.007 +ATOM 377 CB ALA A 195 49.061 6.260 28.197 0.001 +ATOM 378 CA ILE A 196 47.347 9.145 25.693 0.090 +ATOM 379 CB ILE A 196 46.908 8.191 24.320 0.012 +ATOM 380 CA GLU A 197 45.087 10.681 28.264 0.205 +ATOM 381 CB GLU A 197 43.099 9.909 28.636 0.107 +ATOM 382 CA ALA A 198 48.065 11.041 30.586 0.099 +ATOM 383 CB ALA A 198 48.537 10.580 30.819 0.010 +ATOM 384 CA LYS A 199 50.544 12.910 28.718 0.176 +ATOM 385 CB LYS A 199 52.277 11.100 28.110 0.114 +ATOM 386 CA MET A 200 47.555 14.972 26.990 0.043 +ATOM 387 CB MET A 200 45.935 14.527 25.625 0.022 +ATOM 388 CA GLN A 201 47.452 16.009 30.793 0.081 +ATOM 389 CB GLN A 201 46.748 15.299 32.684 0.063 +ATOM 390 CA GLU A 202 51.248 16.464 30.793 0.006 +ATOM 391 CB GLU A 202 53.300 15.783 30.832 0.072 +ATOM 392 CA LEU A 203 51.019 18.981 27.954 0.045 +ATOM 393 CB LEU A 203 50.896 18.415 26.125 0.019 +ATOM 394 CA ALA A 204 48.137 20.793 29.488 0.033 +ATOM 395 CB ALA A 204 47.435 20.600 29.540 0.017 +ATOM 396 CA GLN A 205 49.988 20.841 32.808 0.088 +ATOM 397 CB GLN A 205 49.531 19.284 34.174 0.116 +ATOM 398 CA VAL A 206 52.831 22.699 31.101 0.070 +ATOM 399 CB VAL A 206 53.793 21.697 30.930 0.006 +ATOM 400 CA SER A 207 51.469 24.749 28.271 0.074 +ATOM 401 CB SER A 207 51.418 24.086 27.460 0.029 +ATOM 402 CA GLN A 208 50.120 27.592 30.522 0.057 +ATOM 403 CB GLN A 208 49.132 28.037 32.381 0.055 +ATOM 404 CA LYS A 209 52.398 30.239 28.927 0.012 +ATOM 405 CB LYS A 209 53.817 32.309 28.947 0.001 +ATOM 406 CA LEU A 210 52.166 29.113 25.318 0.053 +ATOM 407 CB LEU A 210 51.970 28.352 23.559 0.058 +ATOM 408 CA MET A 211 48.446 29.285 25.472 0.212 +ATOM 409 CB MET A 211 47.929 27.208 25.238 0.005 +ATOM 410 CA GLU A 212 48.820 32.778 26.893 0.104 +ATOM 411 CB GLU A 212 50.069 34.233 28.004 0.033 +ATOM 412 CA ILE A 213 50.966 33.715 23.936 0.003 +ATOM 413 CB ILE A 213 52.697 33.611 24.032 0.026 +ATOM 414 CA ALA A 214 49.043 31.763 21.337 0.021 +ATOM 415 CB ALA A 214 49.039 31.042 21.240 0.030 +ATOM 416 CA GLN A 215 45.778 33.334 22.499 0.001 +ATOM 417 CB GLN A 215 44.427 34.387 23.903 0.011 +TER +ATOM 418 CA ASN B 1 35.703 17.974 11.011 0.015 +ATOM 419 CB ASN B 1 35.716 19.547 11.399 0.021 +ATOM 420 CA ARG B 2 36.570 14.270 10.296 0.027 +ATOM 421 CB ARG B 2 35.600 12.241 12.239 0.011 +ATOM 422 CA LEU B 3 39.696 13.563 8.417 0.032 +ATOM 423 CB LEU B 3 40.836 14.747 9.453 0.018 +ATOM 424 CA LEU B 4 40.269 9.897 7.415 0.396 +ATOM 425 CB LEU B 4 38.362 9.667 8.616 1.921 +ATOM 426 CA LEU B 5 43.705 9.458 5.296 0.517 +ATOM 427 CB LEU B 5 44.516 8.387 6.701 0.045 +ATOM 428 CA THR B 6 46.222 8.824 2.341 0.139 +ATOM 429 CB THR B 6 47.185 9.845 1.732 0.070 +ATOM 430 CA GLY B 7 46.954 5.425 0.892 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.60 ENERGY 1.67347E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 ARG 148 1 13 +HELIX 3 H3 ASN 149 LYS 160 1 11 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 PHE 88 ILE 90 0 +SHEET 2 B5 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B6 2 ILE 95 SER 99 0 +SHEET 2 B6 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.044 +ATOM 2 CB VAL A 1 2.685 0.290 -0.314 0.004 +ATOM 3 CA LEU A 2 3.399 -3.879 0.000 0.482 +ATOM 4 CB LEU A 2 2.736 -5.629 -0.713 0.001 +ATOM 5 CA LEU A 3 7.185 -3.626 0.597 0.850 +ATOM 6 CB LEU A 3 7.742 -4.534 -0.625 0.274 +ATOM 7 CA LEU A 4 10.195 -1.289 0.493 0.029 +ATOM 8 CB LEU A 4 9.739 -0.007 1.891 0.056 +ATOM 9 CA ASP A 5 13.562 -1.401 -1.188 0.020 +ATOM 10 CB ASP A 5 13.295 -1.340 -2.886 0.014 +ATOM 11 CA VAL A 6 15.909 -0.923 1.760 0.004 +ATOM 12 CB VAL A 6 15.140 -1.268 2.847 0.004 +ATOM 13 CA THR A 7 19.583 -0.972 2.665 0.012 +ATOM 14 CB THR A 7 20.254 0.244 2.710 0.010 +ATOM 15 CA PRO A 8 20.235 -3.957 4.930 0.050 +ATOM 16 CB PRO A 8 20.736 -4.268 3.711 0.012 +ATOM 17 CA LEU A 9 23.477 -2.657 6.396 0.053 +ATOM 18 CB LEU A 9 24.478 -4.271 6.696 0.001 +ATOM 19 CA SER A 10 25.004 0.873 6.842 0.510 +ATOM 20 CB SER A 10 25.010 1.108 7.940 0.019 +ATOM 21 CA LEU A 11 26.924 2.139 4.024 0.015 +ATOM 22 CB LEU A 11 26.232 1.576 2.500 0.331 +ATOM 23 CA GLY A 12 30.113 3.950 4.948 1.057 +ATOM 24 CA ILE A 13 34.076 4.935 4.130 1.950 +ATOM 25 CB ILE A 13 33.419 6.556 5.280 0.121 +ATOM 26 CA GLU A 14 37.238 5.118 7.088 1.367 +ATOM 27 CB GLU A 14 38.853 3.671 7.017 0.966 +ATOM 28 CA THR A 15 39.109 6.741 10.062 0.030 +ATOM 29 CB THR A 15 38.850 7.131 11.537 8.014 +ATOM 30 CA MET A 16 41.822 8.209 10.608 0.669 +ATOM 31 CB MET A 16 42.568 10.237 11.579 0.019 +ATOM 32 CA GLY A 17 42.635 5.481 13.286 0.529 +ATOM 33 CA GLY A 18 40.457 2.945 11.421 0.165 +ATOM 34 CA VAL A 19 36.710 3.578 12.309 0.150 +ATOM 35 CB VAL A 19 36.296 4.715 13.007 0.099 +ATOM 36 CA MET A 20 33.909 3.311 9.624 0.188 +ATOM 37 CB MET A 20 32.033 2.366 8.810 0.314 +ATOM 38 CA THR A 21 31.653 6.485 10.177 0.045 +ATOM 39 CB THR A 21 30.758 7.461 10.523 0.963 +ATOM 40 CA THR A 22 28.418 6.043 8.189 0.050 +ATOM 41 CB THR A 22 27.431 5.372 8.850 0.033 +ATOM 42 CA LEU A 23 26.985 8.073 5.275 0.006 +ATOM 43 CB LEU A 23 28.534 8.854 4.400 0.010 +ATOM 44 CA ILE A 24 23.994 5.820 4.832 0.040 +ATOM 45 CB ILE A 24 23.495 5.951 3.081 0.010 +ATOM 46 CA ALA A 25 22.266 4.174 7.799 0.070 +ATOM 47 CB ALA A 25 21.982 4.636 8.227 0.006 +ATOM 48 CA LYS A 26 20.823 0.683 8.266 0.096 +ATOM 49 CB LYS A 26 20.471 -1.232 10.006 0.068 +ATOM 50 CA ASN A 27 17.393 0.032 7.015 0.056 +ATOM 51 CB ASN A 27 17.033 -1.051 8.147 0.076 +ATOM 52 CA THR A 28 17.426 3.202 4.769 0.009 +ATOM 53 CB THR A 28 18.214 4.300 4.874 0.002 +ATOM 54 CA THR A 29 14.956 3.189 1.918 0.060 +ATOM 55 CB THR A 29 13.581 3.596 2.210 0.048 +ATOM 56 CA ILE A 30 16.323 3.384 -1.430 0.015 +ATOM 57 CB ILE A 30 17.497 2.146 -1.956 0.025 +ATOM 58 CA PRO A 31 16.834 6.422 -3.966 0.138 +ATOM 59 CB PRO A 31 15.776 6.239 -4.652 0.050 +ATOM 60 CA THR A 32 19.062 8.044 -1.332 0.073 +ATOM 61 CB THR A 32 19.198 7.469 -0.205 0.007 +ATOM 62 CA LYS A 33 21.625 10.999 -1.620 0.008 +ATOM 63 CB LYS A 33 22.393 12.483 -3.467 0.076 +ATOM 64 CA HIS A 34 23.501 11.491 1.584 0.123 +ATOM 65 CB HIS A 34 22.150 10.577 2.893 0.024 +ATOM 66 CA SER A 35 26.570 13.743 2.063 0.129 +ATOM 67 CB SER A 35 26.536 14.251 1.113 0.210 +ATOM 68 CA GLN A 36 29.533 14.533 4.367 0.345 +ATOM 69 CB GLN A 36 29.873 13.798 6.448 0.026 +ATOM 70 CA VAL A 37 32.452 16.723 5.372 0.330 +ATOM 71 CB VAL A 37 32.637 17.849 4.597 0.598 +ATOM 72 CA PHE A 38 35.753 15.170 6.546 0.173 +ATOM 73 CB PHE A 38 34.465 13.540 5.548 0.217 +ATOM 74 CA SER A 39 39.145 16.535 5.473 0.064 +ATOM 75 CB SER A 39 39.672 17.505 5.584 0.120 +ATOM 76 CA THR A 40 42.809 15.704 5.264 0.023 +ATOM 77 CB THR A 40 43.950 16.266 4.581 0.027 +ATOM 78 CA ALA A 41 44.800 14.117 8.143 0.884 +ATOM 79 CB ALA A 41 44.847 13.317 8.306 0.575 +ATOM 80 CA GLU A 42 48.002 16.084 7.771 1.122 +ATOM 81 CB GLU A 42 49.174 14.697 7.047 0.279 +ATOM 82 CA ASP A 43 50.058 18.845 6.419 0.031 +ATOM 83 CB ASP A 43 50.290 19.734 7.854 0.042 +ATOM 84 CA ASN A 44 50.477 18.796 2.631 0.014 +ATOM 85 CB ASN A 44 51.822 19.289 1.797 0.003 +ATOM 86 CA GLN A 45 48.705 15.359 2.430 0.316 +ATOM 87 CB GLN A 45 47.383 13.835 3.432 0.006 +ATOM 88 CA SER A 46 48.672 15.881 -1.271 0.198 +ATOM 89 CB SER A 46 49.091 15.338 -2.125 0.081 +ATOM 90 CA ALA A 47 46.078 13.144 -2.502 0.642 +ATOM 91 CB ALA A 47 46.677 13.069 -2.627 0.511 +ATOM 92 CA VAL A 48 45.581 9.336 -2.372 0.213 +ATOM 93 CB VAL A 48 44.240 10.108 -1.398 2.804 +ATOM 94 CA SER A 49 42.330 8.386 -0.157 1.212 +ATOM 95 CB SER A 49 42.635 7.029 0.230 0.236 +ATOM 96 CA ILE A 50 39.009 6.076 0.414 0.414 +ATOM 97 CB ILE A 50 37.994 7.279 -0.508 0.068 +ATOM 98 CA HIS A 51 37.683 2.643 1.162 0.250 +ATOM 99 CB HIS A 51 38.287 0.984 2.469 0.078 +ATOM 100 CA VAL A 52 34.004 1.599 0.797 0.049 +ATOM 101 CB VAL A 52 33.325 2.530 0.162 0.260 +ATOM 102 CA LEU A 53 32.610 -0.533 3.623 0.067 +ATOM 103 CB LEU A 53 33.992 -0.413 4.939 1.076 +ATOM 104 CA GLN A 54 29.078 -1.925 4.176 0.246 +ATOM 105 CB GLN A 54 27.729 -3.417 3.138 0.057 +ATOM 106 CA GLY A 55 27.803 -1.608 7.664 0.306 +ATOM 107 CA GLU A 56 27.801 -2.346 11.185 0.026 +ATOM 108 CB GLU A 56 25.519 -2.074 11.137 0.006 +ATOM 109 CA ARG A 57 31.040 -2.469 13.064 0.049 +ATOM 110 CB ARG A 57 31.961 -5.103 14.321 0.001 +ATOM 111 CA LYS A 58 33.022 0.557 14.298 0.213 +ATOM 112 CB LYS A 58 31.011 1.093 15.740 0.043 +ATOM 113 CA ARG A 59 36.456 -1.016 13.485 0.078 +ATOM 114 CB ARG A 59 38.607 -2.416 15.101 0.025 +ATOM 115 CA ALA A 60 36.577 -0.387 9.721 0.013 +ATOM 116 CB ALA A 60 37.046 0.018 9.443 0.068 +ATOM 117 CA ALA A 61 38.437 -3.602 9.150 0.010 +ATOM 118 CB ALA A 61 39.029 -3.707 9.610 0.008 +ATOM 119 CA ASP A 62 35.514 -5.414 10.744 0.016 +ATOM 120 CB ASP A 62 35.987 -5.587 12.366 0.016 +ATOM 121 CA ASN A 63 33.203 -4.304 7.943 0.012 +ATOM 122 CB ASN A 63 32.532 -2.962 8.753 0.010 +ATOM 123 CA LYS A 64 32.749 -5.427 4.304 0.004 +ATOM 124 CB LYS A 64 32.225 -6.869 2.267 0.012 +ATOM 125 CA SER A 65 35.079 -3.534 2.014 0.006 +ATOM 126 CB SER A 65 36.145 -3.429 1.734 0.034 +ATOM 127 CA LEU A 66 33.165 -2.643 -1.134 0.001 +ATOM 128 CB LEU A 66 31.298 -2.724 -0.495 0.014 +ATOM 129 CA GLY A 67 36.389 -1.153 -2.518 0.052 +ATOM 130 CA GLN A 68 38.750 1.726 -2.955 0.051 +ATOM 131 CB GLN A 68 40.612 1.565 -1.587 0.013 +ATOM 132 CA PHE A 69 39.393 5.059 -4.363 0.009 +ATOM 133 CB PHE A 69 37.522 6.233 -5.173 0.130 +ATOM 134 CA ASN A 70 41.900 7.829 -4.647 0.325 +ATOM 135 CB ASN A 70 43.395 7.137 -4.213 0.014 +ATOM 136 CA LEU A 71 41.029 11.569 -5.659 0.207 +ATOM 137 CB LEU A 71 40.114 13.324 -5.207 0.166 +ATOM 138 CA ASP A 72 44.477 13.385 -5.890 0.180 +ATOM 139 CB ASP A 72 45.341 12.864 -7.325 0.013 +ATOM 140 CA GLY A 73 45.652 16.836 -6.980 0.044 +ATOM 141 CA ILE A 74 45.258 18.421 -3.199 0.016 +ATOM 142 CB ILE A 74 46.098 18.415 -1.619 0.232 +ATOM 143 CA ASN A 75 46.748 21.918 -3.088 0.112 +ATOM 144 CB ASN A 75 46.240 22.729 -4.441 0.092 +ATOM 145 CA PRO A 76 49.144 22.371 -0.200 0.013 +ATOM 146 CB PRO A 76 49.902 22.915 -1.215 0.001 +ATOM 147 CA ALA A 77 47.322 23.201 2.987 0.004 +ATOM 148 CB ALA A 77 46.633 23.244 2.794 0.002 +ATOM 149 CA PRO A 78 47.237 22.633 6.674 0.161 +ATOM 150 CB PRO A 78 47.156 23.921 6.751 0.006 +ATOM 151 CA ARG A 79 45.782 19.654 8.457 0.136 +ATOM 152 CB ARG A 79 45.654 18.020 11.003 0.046 +ATOM 153 CA GLY A 80 42.053 19.782 8.402 0.061 +ATOM 154 CA MET A 81 41.541 22.509 5.887 0.047 +ATOM 155 CB MET A 81 42.373 24.489 6.590 0.015 +ATOM 156 CA PRO A 82 40.561 20.915 2.770 0.312 +ATOM 157 CB PRO A 82 41.824 20.746 2.788 0.148 +ATOM 158 CA GLN A 83 36.890 19.634 2.240 0.122 +ATOM 159 CB GLN A 83 36.244 22.037 2.150 0.079 +ATOM 160 CA ILE A 84 36.059 17.984 -0.424 0.210 +ATOM 161 CB ILE A 84 37.794 16.313 -0.545 0.374 +ATOM 162 CA GLU A 85 33.398 16.606 -1.014 0.362 +ATOM 163 CB GLU A 85 30.783 17.458 -1.316 0.066 +ATOM 164 CA VAL A 86 30.859 14.043 -0.545 0.472 +ATOM 165 CB VAL A 86 30.655 12.452 -0.997 0.272 +ATOM 166 CA THR A 87 27.586 11.774 -1.451 0.900 +ATOM 167 CB THR A 87 27.456 12.631 -2.273 0.151 +ATOM 168 CA PHE A 88 26.839 8.045 -1.158 0.181 +ATOM 169 CB PHE A 88 28.364 6.851 0.108 0.043 +ATOM 170 CA ASP A 89 24.162 8.028 -3.947 0.034 +ATOM 171 CB ASP A 89 23.469 8.712 -5.252 0.005 +ATOM 172 CA ILE A 90 22.011 4.990 -4.238 0.014 +ATOM 173 CB ILE A 90 22.107 3.797 -2.975 0.007 +ATOM 174 CA ASP A 91 19.693 5.004 -7.271 0.048 +ATOM 175 CB ASP A 91 20.459 4.290 -8.679 0.014 +ATOM 176 CA ALA A 92 16.399 3.145 -7.962 0.027 +ATOM 177 CB ALA A 92 15.846 3.388 -8.407 0.005 +ATOM 178 CA ASP A 93 18.221 0.303 -9.742 0.059 +ATOM 179 CB ASP A 93 18.339 0.660 -11.377 0.060 +ATOM 180 CA GLY A 94 20.123 -0.215 -6.454 0.010 +ATOM 181 CA ILE A 95 23.452 1.152 -7.768 0.019 +ATOM 182 CB ILE A 95 23.694 0.904 -9.447 0.009 +ATOM 183 CA LEU A 96 25.763 2.764 -5.194 0.116 +ATOM 184 CB LEU A 96 26.589 2.961 -3.446 0.008 +ATOM 185 CA HIS A 97 27.402 5.792 -6.787 0.379 +ATOM 186 CB HIS A 97 26.203 5.701 -8.662 0.027 +ATOM 187 CA VAL A 98 30.420 7.357 -4.758 0.100 +ATOM 188 CB VAL A 98 31.063 7.191 -3.540 0.406 +ATOM 189 CA SER A 99 32.066 10.562 -5.414 0.691 +ATOM 190 CB SER A 99 31.619 11.251 -6.121 0.342 +ATOM 191 CA ALA A 100 34.821 13.216 -4.570 0.578 +ATOM 192 CB ALA A 100 35.083 13.599 -4.993 0.083 +ATOM 193 CA LYS A 101 35.500 17.369 -4.770 0.155 +ATOM 194 CB LYS A 101 33.368 17.916 -5.992 0.066 +ATOM 195 CA ASP A 102 36.565 21.119 -5.258 0.116 +ATOM 196 CB ASP A 102 37.066 22.827 -6.008 1.907 +ATOM 197 CA LYS A 103 35.254 23.486 -2.772 0.167 +ATOM 198 CB LYS A 103 33.774 21.998 -1.441 0.338 +ATOM 199 CA ASN A 104 39.114 23.805 -4.081 0.041 +ATOM 200 CB ASN A 104 40.649 24.430 -3.873 0.017 +ATOM 201 CA SER A 105 40.381 22.603 -7.299 0.099 +ATOM 202 CB SER A 105 41.060 21.874 -7.739 0.294 +ATOM 203 CA GLY A 106 37.186 21.054 -8.673 0.068 +ATOM 204 CA LYS A 107 38.702 17.490 -8.964 0.021 +ATOM 205 CB LYS A 107 41.072 17.763 -9.564 0.029 +ATOM 206 CA GLU A 108 36.032 14.733 -8.655 0.093 +ATOM 207 CB GLU A 108 33.888 14.337 -8.805 0.043 +ATOM 208 CA GLN A 109 36.594 11.068 -8.439 0.214 +ATOM 209 CB GLN A 109 38.588 10.473 -9.349 0.060 +ATOM 210 CA LYS A 110 34.070 8.319 -9.072 0.035 +ATOM 211 CB LYS A 110 31.775 9.264 -9.826 0.032 +ATOM 212 CA ILE A 111 33.455 4.698 -7.841 0.028 +ATOM 213 CB ILE A 111 34.050 3.862 -6.396 0.106 +ATOM 214 CA THR A 112 30.310 2.743 -8.791 0.009 +ATOM 215 CB THR A 112 29.625 3.133 -9.922 0.029 +ATOM 216 CA ILE A 113 29.069 -0.385 -7.291 0.008 +ATOM 217 CB ILE A 113 29.797 -0.270 -5.741 0.042 +ATOM 218 CA LYS A 114 26.683 -3.074 -8.598 0.061 +ATOM 219 CB LYS A 114 27.845 -4.885 -9.902 0.067 +ATOM 220 CA ALA A 115 23.648 -3.586 -6.414 0.089 +ATOM 221 CB ALA A 115 22.989 -3.523 -6.686 0.007 +ATOM 222 CA SER A 116 24.699 -7.251 -6.157 0.003 +ATOM 223 CB SER A 116 24.971 -7.711 -7.205 0.013 +ATOM 224 CA SER A 117 27.909 -6.258 -4.399 0.008 +ATOM 225 CB SER A 117 28.561 -5.632 -5.136 0.002 +ATOM 226 CA GLY A 118 28.338 -6.437 -0.704 0.031 +ATOM 227 CA LEU A 119 27.342 -8.981 1.823 0.062 +ATOM 228 CB LEU A 119 28.218 -8.748 3.468 0.026 +ATOM 229 CA ASN A 120 24.861 -11.802 1.067 1.281 +ATOM 230 CB ASN A 120 25.417 -13.436 1.267 0.057 +ATOM 231 CA GLU A 121 21.962 -11.886 3.333 1.075 +ATOM 232 CB GLU A 121 20.391 -12.825 2.625 0.219 +ATOM 233 CA ASP A 122 23.151 -14.811 5.458 0.242 +ATOM 234 CB ASP A 122 22.691 -16.411 5.106 0.006 +ATOM 235 CA GLU A 123 26.334 -12.524 5.706 0.321 +ATOM 236 CB GLU A 123 27.660 -12.889 3.931 0.081 +ATOM 237 CA ILE A 124 24.253 -9.395 6.601 1.006 +ATOM 238 CB ILE A 124 22.884 -9.225 5.329 0.042 +ATOM 239 CA GLN A 125 22.653 -11.140 9.470 1.074 +ATOM 240 CB GLN A 125 21.631 -12.793 9.219 0.227 +ATOM 241 CA LYS A 126 26.207 -12.180 10.763 0.315 +ATOM 242 CB LYS A 126 28.506 -13.277 10.535 0.006 +ATOM 243 CA MET A 127 26.830 -8.473 10.613 0.532 +ATOM 244 CB MET A 127 28.936 -8.737 10.224 0.159 +ATOM 245 CA VAL A 128 24.033 -7.926 12.854 0.061 +ATOM 246 CB VAL A 128 22.676 -7.638 12.483 0.017 +ATOM 247 CA ARG A 129 24.742 -11.148 14.742 0.300 +ATOM 248 CB ARG A 129 24.004 -13.703 13.391 0.083 +ATOM 249 CA ASP A 130 28.295 -9.942 15.376 0.178 +ATOM 250 CB ASP A 130 29.358 -11.042 14.598 0.048 +ATOM 251 CA ALA A 131 27.854 -6.224 15.825 0.999 +ATOM 252 CB ALA A 131 27.468 -5.750 15.378 0.073 +ATOM 253 CA GLU A 132 25.893 -6.487 18.916 1.128 +ATOM 254 CB GLU A 132 24.156 -7.360 18.678 0.163 +ATOM 255 CA ALA A 133 27.908 -9.443 20.126 0.111 +ATOM 256 CB ALA A 133 28.072 -10.126 19.854 0.032 +ATOM 257 CA ASN A 134 30.888 -6.934 20.198 0.173 +ATOM 258 CB ASN A 134 31.749 -8.034 19.161 0.043 +ATOM 259 CA ALA A 135 28.844 -3.820 20.947 0.761 +ATOM 260 CB ALA A 135 28.172 -3.849 21.289 0.144 +ATOM 261 CA GLU A 136 30.870 -2.720 23.928 0.844 +ATOM 262 CB GLU A 136 31.026 -3.974 25.345 0.088 +ATOM 263 CA ALA A 137 34.079 -3.788 22.172 0.122 +ATOM 264 CB ALA A 137 34.382 -4.460 21.994 0.154 +ATOM 265 CA ASP A 138 33.055 -1.133 19.568 0.184 +ATOM 266 CB ASP A 138 32.559 -2.093 18.388 0.013 +ATOM 267 CA ARG A 139 32.166 1.118 22.573 0.028 +ATOM 268 CB ARG A 139 30.261 2.503 24.443 0.007 +ATOM 269 CA LYS A 140 35.834 0.628 23.521 0.162 +ATOM 270 CB LYS A 140 36.027 -0.217 25.867 0.009 +ATOM 271 CA PHE A 141 37.396 0.779 20.001 1.092 +ATOM 272 CB PHE A 141 37.996 1.170 17.823 0.049 +ATOM 273 CA GLU A 142 36.033 4.095 19.354 1.300 +ATOM 274 CB GLU A 142 34.084 4.311 19.406 0.243 +ATOM 275 CA GLU A 143 36.610 5.400 22.888 0.163 +ATOM 276 CB GLU A 143 36.130 4.869 25.063 0.066 +ATOM 277 CA LEU A 144 40.312 4.866 22.040 0.046 +ATOM 278 CB LEU A 144 41.585 3.555 21.830 0.079 +ATOM 279 CA VAL A 145 39.859 6.494 18.690 0.037 +ATOM 280 CB VAL A 145 39.684 5.905 17.454 0.015 +ATOM 281 CA GLN A 146 38.342 9.689 20.080 0.113 +ATOM 282 CB GLN A 146 36.656 10.949 20.787 0.021 +ATOM 283 CA THR A 147 40.903 9.784 22.806 1.039 +ATOM 284 CB THR A 147 41.409 9.059 23.955 0.052 +ATOM 285 CA ARG A 148 44.028 9.998 20.831 1.678 +ATOM 286 CB ARG A 148 44.152 7.918 18.964 0.122 +ATOM 287 CA ASN A 149 42.405 11.458 17.891 0.159 +ATOM 288 CB ASN A 149 41.598 10.837 16.520 0.009 +ATOM 289 CA GLN A 150 42.011 14.433 20.408 0.190 +ATOM 290 CB GLN A 150 40.298 14.080 21.864 0.050 +ATOM 291 CA GLY A 151 45.697 14.252 21.234 0.071 +ATOM 292 CA ASP A 152 46.794 14.177 17.560 0.053 +ATOM 293 CB ASP A 152 46.929 13.651 15.988 0.037 +ATOM 294 CA HIS A 153 45.087 17.564 17.752 0.024 +ATOM 295 CB HIS A 153 43.816 19.151 17.968 0.065 +ATOM 296 CA LEU A 154 47.081 18.316 20.875 0.014 +ATOM 297 CB LEU A 154 46.668 18.283 22.753 0.012 +ATOM 298 CA LEU A 155 50.300 17.262 19.206 0.082 +ATOM 299 CB LEU A 155 51.513 15.871 18.858 0.038 +ATOM 300 CA HIS A 156 49.735 19.044 15.833 0.095 +ATOM 301 CB HIS A 156 49.335 19.114 13.835 0.107 +ATOM 302 CA SER A 157 48.440 22.141 17.572 0.132 +ATOM 303 CB SER A 157 47.264 22.261 17.808 0.034 +ATOM 304 CA THR A 158 51.152 22.166 20.169 0.252 +ATOM 305 CB THR A 158 51.432 22.708 21.369 0.114 +ATOM 306 CA ARG A 159 53.895 21.410 17.694 1.815 +ATOM 307 CB ARG A 159 54.990 18.572 17.483 0.111 +ATOM 308 CA LYS A 160 53.430 24.581 16.137 1.044 +ATOM 309 CB LYS A 160 51.414 24.805 15.169 0.591 +ATOM 310 CA GLN A 161 51.826 26.716 18.576 0.442 +ATOM 311 CB GLN A 161 49.823 26.473 19.631 0.032 +ATOM 312 CA VAL A 162 55.437 26.605 20.293 1.165 +ATOM 313 CB VAL A 162 56.162 25.443 20.509 0.023 +ATOM 314 CA GLU A 163 57.291 27.636 17.273 3.200 +ATOM 315 CB GLU A 163 56.817 27.056 15.413 0.381 +ATOM 316 CA GLU A 164 55.530 30.768 16.433 0.819 +ATOM 317 CB GLU A 164 53.391 30.744 16.233 0.633 +ATOM 318 CA ALA A 165 55.675 31.746 20.078 0.030 +ATOM 319 CB ALA A 165 55.552 31.167 20.545 0.044 +ATOM 320 CA GLY A 166 59.471 31.306 19.386 0.051 +ATOM 321 CA ASP A 167 61.448 33.602 21.665 0.101 +ATOM 322 CB ASP A 167 62.771 34.056 20.877 0.062 +ATOM 323 CA LYS A 168 57.993 34.400 23.149 0.052 +ATOM 324 CB LYS A 168 56.253 35.645 21.898 0.088 +ATOM 325 CA LEU A 169 58.256 31.160 25.243 0.018 +ATOM 326 CB LEU A 169 57.723 29.379 24.891 0.022 +ATOM 327 CA PRO A 170 60.422 30.641 28.245 0.000 +ATOM 328 CB PRO A 170 59.320 31.221 28.778 0.014 +ATOM 329 CA ALA A 171 63.208 28.100 28.119 0.033 +ATOM 330 CB ALA A 171 63.958 28.221 28.257 0.005 +ATOM 331 CA ASP A 172 61.897 26.324 31.212 0.023 +ATOM 332 CB ASP A 172 62.537 27.041 32.601 0.034 +ATOM 333 CA ASP A 173 58.477 26.246 29.506 0.027 +ATOM 334 CB ASP A 173 57.671 27.503 30.194 0.051 +ATOM 335 CA LYS A 174 59.984 25.121 26.122 0.009 +ATOM 336 CB LYS A 174 60.923 25.197 23.816 0.031 +ATOM 337 CA THR A 175 61.761 22.115 27.734 0.078 +ATOM 338 CB THR A 175 62.964 22.228 28.389 0.001 +ATOM 339 CA ALA A 176 58.728 20.734 29.556 0.072 +ATOM 340 CB ALA A 176 58.664 21.031 30.230 0.047 +ATOM 341 CA ILE A 177 56.447 20.765 26.332 0.043 +ATOM 342 CB ILE A 177 56.280 22.151 27.209 0.374 +ATOM 343 CA GLU A 178 59.160 19.528 24.086 0.173 +ATOM 344 CB GLU A 178 60.123 20.880 22.646 0.088 +ATOM 345 CA SER A 179 59.447 16.569 26.559 0.016 +ATOM 346 CB SER A 179 60.198 16.701 27.344 0.066 +ATOM 347 CA ALA A 180 55.705 16.189 26.913 0.003 +ATOM 348 CB ALA A 180 55.219 16.480 27.374 0.020 +ATOM 349 CA LEU A 181 55.229 16.399 23.156 0.024 +ATOM 350 CB LEU A 181 54.865 18.116 22.358 0.016 +ATOM 351 CA THR A 182 57.712 13.543 22.635 0.008 +ATOM 352 CB THR A 182 59.081 13.489 22.602 0.001 +ATOM 353 CA ALA A 183 55.979 11.405 25.209 0.023 +ATOM 354 CB ALA A 183 55.977 11.579 25.927 0.009 +ATOM 355 CA LEU A 184 52.613 12.176 23.630 0.072 +ATOM 356 CB LEU A 184 51.084 13.270 23.382 0.038 +ATOM 357 CA GLU A 185 53.983 11.198 20.179 0.044 +ATOM 358 CB GLU A 185 55.088 11.786 18.363 0.052 +ATOM 359 CA THR A 186 55.073 7.853 21.613 0.011 +ATOM 360 CB THR A 186 56.168 7.541 22.315 0.012 +ATOM 361 CA ALA A 187 51.813 7.282 23.414 0.022 +ATOM 362 CB ALA A 187 51.524 7.618 24.010 0.019 +ATOM 363 CA LEU A 188 49.890 7.950 20.221 0.025 +ATOM 364 CB LEU A 188 49.310 9.753 19.938 0.026 +ATOM 365 CA LYS A 189 51.903 5.092 18.706 0.021 +ATOM 366 CB LYS A 189 54.026 5.908 17.598 0.032 +ATOM 367 CA GLY A 190 50.146 2.562 20.926 0.006 +ATOM 368 CA GLU A 191 46.948 1.212 22.251 0.046 +ATOM 369 CB GLU A 191 46.417 0.201 20.305 0.019 +ATOM 370 CA ASP A 192 46.661 2.248 25.930 0.125 +ATOM 371 CB ASP A 192 47.474 2.138 27.447 0.016 +ATOM 372 CA LYS A 193 43.846 4.973 26.247 0.063 +ATOM 373 CB LYS A 193 41.357 5.508 26.716 0.081 +ATOM 374 CA ALA A 194 45.070 5.703 29.812 0.019 +ATOM 375 CB ALA A 194 45.063 5.233 30.356 0.012 +ATOM 376 CA ALA A 195 48.604 6.239 28.544 0.007 +ATOM 377 CB ALA A 195 49.108 5.776 28.319 0.001 +ATOM 378 CA ILE A 196 47.405 8.694 25.859 0.098 +ATOM 379 CB ILE A 196 46.955 7.763 24.464 0.015 +ATOM 380 CA GLU A 197 45.180 10.235 28.447 0.126 +ATOM 381 CB GLU A 197 43.118 9.413 28.824 0.101 +ATOM 382 CA ALA A 198 48.137 10.525 30.807 0.047 +ATOM 383 CB ALA A 198 48.586 10.058 31.011 0.001 +ATOM 384 CA LYS A 199 50.597 12.365 28.921 0.119 +ATOM 385 CB LYS A 199 52.298 10.636 28.305 0.133 +ATOM 386 CA MET A 200 47.623 14.491 27.252 0.010 +ATOM 387 CB MET A 200 46.000 14.083 25.891 0.046 +ATOM 388 CA GLN A 201 47.464 15.514 31.056 0.104 +ATOM 389 CB GLN A 201 46.777 14.750 32.961 0.050 +ATOM 390 CA GLU A 202 51.295 15.949 31.090 0.003 +ATOM 391 CB GLU A 202 53.376 15.251 31.108 0.066 +ATOM 392 CA LEU A 203 51.078 18.494 28.262 0.032 +ATOM 393 CB LEU A 203 50.956 17.958 26.434 0.025 +ATOM 394 CA ALA A 204 48.173 20.276 29.829 0.044 +ATOM 395 CB ALA A 204 47.475 20.085 29.887 0.020 +ATOM 396 CA GLN A 205 50.033 20.316 33.156 0.086 +ATOM 397 CB GLN A 205 49.570 18.681 34.529 0.111 +ATOM 398 CA VAL A 206 52.925 22.175 31.485 0.035 +ATOM 399 CB VAL A 206 53.851 21.166 31.299 0.006 +ATOM 400 CA SER A 207 51.514 24.244 28.674 0.069 +ATOM 401 CB SER A 207 51.461 23.600 27.857 0.043 +ATOM 402 CA GLN A 208 50.185 27.073 30.954 0.058 +ATOM 403 CB GLN A 208 49.171 27.492 32.870 0.045 +ATOM 404 CA LYS A 209 52.465 29.755 29.438 0.011 +ATOM 405 CB LYS A 209 53.867 31.809 29.486 0.000 +ATOM 406 CA LEU A 210 52.210 28.674 25.814 0.044 +ATOM 407 CB LEU A 210 52.040 27.939 24.054 0.073 +ATOM 408 CA MET A 211 48.483 28.800 25.959 0.206 +ATOM 409 CB MET A 211 47.975 26.775 25.695 0.006 +ATOM 410 CA GLU A 212 48.836 32.281 27.417 0.092 +ATOM 411 CB GLU A 212 50.128 33.763 28.583 0.029 +ATOM 412 CA ILE A 213 50.997 33.312 24.495 0.004 +ATOM 413 CB ILE A 213 52.759 33.202 24.598 0.028 +ATOM 414 CA ALA A 214 49.108 31.373 21.866 0.019 +ATOM 415 CB ALA A 214 49.085 30.649 21.762 0.037 +ATOM 416 CA GLN A 215 45.834 32.934 23.054 0.000 +ATOM 417 CB GLN A 215 44.471 33.974 24.486 0.010 +TER +ATOM 418 CA ASN B 1 35.753 17.768 11.323 0.010 +ATOM 419 CB ASN B 1 35.764 19.345 11.740 0.018 +ATOM 420 CA ARG B 2 36.625 14.083 10.533 0.026 +ATOM 421 CB ARG B 2 35.647 12.004 12.464 0.009 +ATOM 422 CA LEU B 3 39.772 13.379 8.686 0.057 +ATOM 423 CB LEU B 3 40.882 14.552 9.710 0.018 +ATOM 424 CA LEU B 4 40.291 9.788 7.539 0.423 +ATOM 425 CB LEU B 4 38.507 9.542 8.693 2.343 +ATOM 426 CA LEU B 5 43.674 9.345 5.480 0.580 +ATOM 427 CB LEU B 5 44.550 8.243 6.875 0.054 +ATOM 428 CA THR B 6 46.228 8.760 2.580 0.145 +ATOM 429 CB THR B 6 47.216 9.778 1.937 0.112 +ATOM 430 CA GLY B 7 47.018 5.411 0.992 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.70 ENERGY 2.10277E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 ILE 95 SER 99 0 +SHEET 2 B5 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.013 +ATOM 2 CB VAL A 1 2.713 0.296 -0.291 0.002 +ATOM 3 CA LEU A 2 3.450 -3.856 0.000 0.259 +ATOM 4 CB LEU A 2 2.767 -5.620 -0.764 0.004 +ATOM 5 CA LEU A 3 7.256 -3.727 0.465 0.513 +ATOM 6 CB LEU A 3 7.752 -4.503 -0.630 0.129 +ATOM 7 CA LEU A 4 10.211 -1.315 0.482 0.027 +ATOM 8 CB LEU A 4 9.763 -0.016 1.924 0.045 +ATOM 9 CA ASP A 5 13.577 -1.394 -1.174 0.010 +ATOM 10 CB ASP A 5 13.316 -1.309 -2.893 0.011 +ATOM 11 CA VAL A 6 15.933 -0.941 1.772 0.004 +ATOM 12 CB VAL A 6 15.165 -1.300 2.852 0.005 +ATOM 13 CA THR A 7 19.623 -1.004 2.668 0.011 +ATOM 14 CB THR A 7 20.290 0.204 2.728 0.010 +ATOM 15 CA PRO A 8 20.228 -4.022 4.897 0.045 +ATOM 16 CB PRO A 8 20.759 -4.325 3.672 0.013 +ATOM 17 CA LEU A 9 23.498 -2.717 6.378 0.059 +ATOM 18 CB LEU A 9 24.507 -4.354 6.657 0.002 +ATOM 19 CA SER A 10 25.005 0.798 6.882 0.398 +ATOM 20 CB SER A 10 25.026 1.014 7.978 0.030 +ATOM 21 CA LEU A 11 26.848 2.040 4.031 0.072 +ATOM 22 CB LEU A 11 26.216 1.524 2.504 0.319 +ATOM 23 CA GLY A 12 30.277 3.937 5.061 1.132 +ATOM 24 CA ILE A 13 34.094 4.992 4.124 1.991 +ATOM 25 CB ILE A 13 33.440 6.516 5.390 0.091 +ATOM 26 CA GLU A 14 37.308 5.163 7.389 1.006 +ATOM 27 CB GLU A 14 38.931 3.592 7.150 0.526 +ATOM 28 CA THR A 15 39.016 6.549 10.123 0.103 +ATOM 29 CB THR A 15 38.724 6.925 11.415 7.455 +ATOM 30 CA MET A 16 41.946 8.122 10.797 1.027 +ATOM 31 CB MET A 16 42.612 10.083 11.729 0.066 +ATOM 32 CA GLY A 17 42.734 5.219 13.354 0.342 +ATOM 33 CA GLY A 18 40.499 2.799 11.501 0.148 +ATOM 34 CA VAL A 19 36.727 3.400 12.418 0.121 +ATOM 35 CB VAL A 19 36.308 4.531 13.102 0.116 +ATOM 36 CA MET A 20 33.947 3.278 9.673 0.138 +ATOM 37 CB MET A 20 32.036 2.300 8.835 0.293 +ATOM 38 CA THR A 21 31.682 6.342 10.316 0.024 +ATOM 39 CB THR A 21 30.850 7.262 10.618 0.785 +ATOM 40 CA THR A 22 28.422 5.935 8.260 0.031 +ATOM 41 CB THR A 22 27.441 5.258 8.932 0.032 +ATOM 42 CA LEU A 23 27.011 8.010 5.381 0.005 +ATOM 43 CB LEU A 23 28.553 8.798 4.531 0.008 +ATOM 44 CA ILE A 24 24.036 5.748 4.935 0.019 +ATOM 45 CB ILE A 24 23.528 5.904 3.176 0.011 +ATOM 46 CA ALA A 25 22.290 4.096 7.883 0.045 +ATOM 47 CB ALA A 25 22.013 4.537 8.307 0.012 +ATOM 48 CA LYS A 26 20.866 0.602 8.260 0.102 +ATOM 49 CB LYS A 26 20.501 -1.364 10.032 0.059 +ATOM 50 CA ASN A 27 17.394 -0.053 7.008 0.064 +ATOM 51 CB ASN A 27 17.049 -1.175 8.163 0.068 +ATOM 52 CA THR A 28 17.451 3.138 4.809 0.016 +ATOM 53 CB THR A 28 18.244 4.235 4.941 0.004 +ATOM 54 CA THR A 29 14.968 3.169 1.992 0.103 +ATOM 55 CB THR A 29 13.627 3.558 2.269 0.040 +ATOM 56 CA ILE A 30 16.376 3.438 -1.424 0.014 +ATOM 57 CB ILE A 30 17.521 2.182 -1.925 0.049 +ATOM 58 CA PRO A 31 16.821 6.431 -3.834 0.108 +ATOM 59 CB PRO A 31 15.804 6.281 -4.536 0.070 +ATOM 60 CA THR A 32 19.098 8.049 -1.207 0.050 +ATOM 61 CB THR A 32 19.229 7.468 -0.102 0.005 +ATOM 62 CA LYS A 33 21.618 10.988 -1.458 0.013 +ATOM 63 CB LYS A 33 22.425 12.537 -3.317 0.063 +ATOM 64 CA HIS A 34 23.559 11.488 1.752 0.130 +ATOM 65 CB HIS A 34 22.172 10.534 3.055 0.021 +ATOM 66 CA SER A 35 26.614 13.742 2.267 0.080 +ATOM 67 CB SER A 35 26.555 14.238 1.349 0.163 +ATOM 68 CA GLN A 36 29.560 14.511 4.541 0.246 +ATOM 69 CB GLN A 36 29.903 13.718 6.650 0.019 +ATOM 70 CA VAL A 37 32.509 16.626 5.513 0.255 +ATOM 71 CB VAL A 37 32.664 17.737 4.882 0.389 +ATOM 72 CA PHE A 38 35.783 15.170 6.745 0.126 +ATOM 73 CB PHE A 38 34.479 13.494 5.699 0.166 +ATOM 74 CA SER A 39 39.149 16.446 5.738 0.061 +ATOM 75 CB SER A 39 39.681 17.406 5.818 0.086 +ATOM 76 CA THR A 40 42.860 15.622 5.470 0.018 +ATOM 77 CB THR A 40 43.966 16.196 4.804 0.028 +ATOM 78 CA ALA A 41 44.818 14.053 8.337 0.591 +ATOM 79 CB ALA A 41 44.858 13.285 8.468 0.609 +ATOM 80 CA GLU A 42 48.152 15.834 7.921 0.768 +ATOM 81 CB GLU A 42 49.174 14.641 7.265 0.152 +ATOM 82 CA ASP A 43 50.051 18.759 6.655 0.021 +ATOM 83 CB ASP A 43 50.307 19.639 8.129 0.028 +ATOM 84 CA ASN A 44 50.509 18.752 2.895 0.005 +ATOM 85 CB ASN A 44 51.852 19.260 2.057 0.004 +ATOM 86 CA GLN A 45 48.736 15.350 2.616 0.278 +ATOM 87 CB GLN A 45 47.407 13.791 3.614 0.004 +ATOM 88 CA SER A 46 48.645 15.791 -1.096 0.229 +ATOM 89 CB SER A 46 49.103 15.372 -1.902 0.037 +ATOM 90 CA ALA A 47 46.179 13.199 -2.240 0.742 +ATOM 91 CB ALA A 47 46.735 13.159 -2.463 0.416 +ATOM 92 CA VAL A 48 45.523 9.265 -2.171 0.236 +ATOM 93 CB VAL A 48 44.236 10.122 -1.102 2.106 +ATOM 94 CA SER A 49 42.420 8.411 -0.154 1.017 +ATOM 95 CB SER A 49 42.690 6.994 0.320 0.154 +ATOM 96 CA ILE A 50 39.085 6.151 0.478 0.500 +ATOM 97 CB ILE A 50 38.047 7.281 -0.390 0.088 +ATOM 98 CA HIS A 51 37.676 2.655 1.164 0.143 +ATOM 99 CB HIS A 51 38.319 0.927 2.508 0.063 +ATOM 100 CA VAL A 52 34.043 1.637 0.845 0.057 +ATOM 101 CB VAL A 52 33.347 2.486 0.239 0.235 +ATOM 102 CA LEU A 53 32.655 -0.593 3.628 0.046 +ATOM 103 CB LEU A 53 34.036 -0.574 4.968 0.967 +ATOM 104 CA GLN A 54 29.117 -1.931 4.190 0.202 +ATOM 105 CB GLN A 54 27.737 -3.466 3.107 0.043 +ATOM 106 CA GLY A 55 27.889 -1.799 7.682 0.273 +ATOM 107 CA GLU A 56 27.826 -2.469 11.198 0.023 +ATOM 108 CB GLU A 56 25.551 -2.214 11.136 0.013 +ATOM 109 CA ARG A 57 31.070 -2.619 13.031 0.025 +ATOM 110 CB ARG A 57 31.986 -5.279 14.274 0.001 +ATOM 111 CA LYS A 58 33.011 0.382 14.341 0.180 +ATOM 112 CB LYS A 58 31.054 0.886 15.763 0.034 +ATOM 113 CA ARG A 59 36.436 -1.164 13.482 0.074 +ATOM 114 CB ARG A 59 38.638 -2.609 15.102 0.022 +ATOM 115 CA ALA A 60 36.609 -0.511 9.709 0.007 +ATOM 116 CB ALA A 60 37.081 -0.096 9.435 0.078 +ATOM 117 CA ALA A 61 38.472 -3.718 9.132 0.014 +ATOM 118 CB ALA A 61 39.061 -3.827 9.588 0.005 +ATOM 119 CA ASP A 62 35.542 -5.565 10.688 0.016 +ATOM 120 CB ASP A 62 36.015 -5.746 12.325 0.014 +ATOM 121 CA ASN A 63 33.225 -4.408 7.899 0.008 +ATOM 122 CB ASN A 63 32.550 -3.067 8.736 0.009 +ATOM 123 CA LYS A 64 32.776 -5.491 4.247 0.003 +ATOM 124 CB LYS A 64 32.249 -6.899 2.210 0.012 +ATOM 125 CA SER A 65 35.114 -3.555 1.987 0.004 +ATOM 126 CB SER A 65 36.188 -3.446 1.717 0.037 +ATOM 127 CA LEU A 66 33.198 -2.629 -1.148 0.001 +ATOM 128 CB LEU A 66 31.336 -2.720 -0.517 0.017 +ATOM 129 CA GLY A 67 36.409 -1.120 -2.513 0.044 +ATOM 130 CA GLN A 68 38.752 1.741 -2.940 0.047 +ATOM 131 CB GLN A 68 40.648 1.576 -1.548 0.013 +ATOM 132 CA PHE A 69 39.458 5.088 -4.263 0.023 +ATOM 133 CB PHE A 69 37.557 6.328 -5.065 0.137 +ATOM 134 CA ASN A 70 41.899 7.925 -4.546 0.256 +ATOM 135 CB ASN A 70 43.411 7.190 -4.112 0.022 +ATOM 136 CA LEU A 71 41.018 11.621 -5.566 0.192 +ATOM 137 CB LEU A 71 40.124 13.385 -5.058 0.126 +ATOM 138 CA ASP A 72 44.482 13.460 -5.703 0.250 +ATOM 139 CB ASP A 72 45.369 12.945 -7.157 0.012 +ATOM 140 CA GLY A 73 45.690 16.961 -6.676 0.045 +ATOM 141 CA ILE A 74 45.275 18.406 -2.991 0.028 +ATOM 142 CB ILE A 74 46.110 18.410 -1.416 0.262 +ATOM 143 CA ASN A 75 46.801 21.982 -2.770 0.097 +ATOM 144 CB ASN A 75 46.267 22.800 -4.164 0.077 +ATOM 145 CA PRO A 76 49.176 22.373 0.115 0.005 +ATOM 146 CB PRO A 76 49.929 22.928 -0.911 0.002 +ATOM 147 CA ALA A 77 47.335 23.145 3.279 0.003 +ATOM 148 CB ALA A 77 46.656 23.203 3.096 0.008 +ATOM 149 CA PRO A 78 47.279 22.572 6.976 0.111 +ATOM 150 CB PRO A 78 47.186 23.828 7.066 0.003 +ATOM 151 CA ARG A 79 45.796 19.584 8.671 0.099 +ATOM 152 CB ARG A 79 45.674 17.873 11.261 0.038 +ATOM 153 CA GLY A 80 42.060 19.671 8.659 0.118 +ATOM 154 CA MET A 81 41.578 22.462 6.239 0.023 +ATOM 155 CB MET A 81 42.398 24.394 6.911 0.009 +ATOM 156 CA PRO A 82 40.587 20.853 3.024 0.285 +ATOM 157 CB PRO A 82 41.818 20.700 3.041 0.172 +ATOM 158 CA GLN A 83 37.010 19.632 2.575 0.706 +ATOM 159 CB GLN A 83 36.298 22.017 2.453 0.129 +ATOM 160 CA ILE A 84 36.098 17.999 -0.220 0.413 +ATOM 161 CB ILE A 84 37.778 16.361 -0.319 0.414 +ATOM 162 CA GLU A 85 33.405 16.503 -0.799 1.068 +ATOM 163 CB GLU A 85 30.809 17.448 -1.095 0.067 +ATOM 164 CA VAL A 86 30.819 14.026 -0.320 0.088 +ATOM 165 CB VAL A 86 30.743 12.457 -0.800 0.677 +ATOM 166 CA THR A 87 27.717 11.877 -1.383 0.672 +ATOM 167 CB THR A 87 27.443 12.657 -2.096 0.194 +ATOM 168 CA PHE A 88 26.820 8.106 -1.045 0.146 +ATOM 169 CB PHE A 88 28.394 6.850 0.229 0.031 +ATOM 170 CA ASP A 89 24.190 8.088 -3.848 0.022 +ATOM 171 CB ASP A 89 23.495 8.783 -5.127 0.008 +ATOM 172 CA ILE A 90 22.033 5.009 -4.168 0.014 +ATOM 173 CB ILE A 90 22.141 3.827 -2.909 0.007 +ATOM 174 CA ASP A 91 19.708 5.119 -7.167 0.029 +ATOM 175 CB ASP A 91 20.490 4.398 -8.617 0.008 +ATOM 176 CA ALA A 92 16.429 3.238 -7.899 0.028 +ATOM 177 CB ALA A 92 15.875 3.497 -8.346 0.005 +ATOM 178 CA ASP A 93 18.248 0.402 -9.702 0.051 +ATOM 179 CB ASP A 93 18.372 0.798 -11.373 0.049 +ATOM 180 CA GLY A 94 20.150 -0.145 -6.419 0.012 +ATOM 181 CA ILE A 95 23.471 1.263 -7.738 0.020 +ATOM 182 CB ILE A 95 23.726 1.022 -9.426 0.010 +ATOM 183 CA LEU A 96 25.773 2.799 -5.141 0.112 +ATOM 184 CB LEU A 96 26.617 2.997 -3.384 0.007 +ATOM 185 CA HIS A 97 27.489 5.904 -6.645 0.169 +ATOM 186 CB HIS A 97 26.235 5.817 -8.584 0.023 +ATOM 187 CA VAL A 98 30.456 7.459 -4.679 0.095 +ATOM 188 CB VAL A 98 31.105 7.216 -3.493 0.402 +ATOM 189 CA SER A 99 32.072 10.640 -5.233 0.958 +ATOM 190 CB SER A 99 31.668 11.294 -5.925 0.235 +ATOM 191 CA ALA A 100 34.895 13.424 -4.491 0.486 +ATOM 192 CB ALA A 100 35.133 13.684 -4.826 0.252 +ATOM 193 CA LYS A 101 35.469 17.389 -4.520 0.203 +ATOM 194 CB LYS A 101 33.369 17.987 -5.747 0.077 +ATOM 195 CA ASP A 102 36.575 21.198 -5.030 0.164 +ATOM 196 CB ASP A 102 37.053 22.774 -5.657 2.050 +ATOM 197 CA LYS A 103 35.326 23.433 -2.424 0.146 +ATOM 198 CB LYS A 103 33.844 22.039 -1.181 0.334 +ATOM 199 CA ASN A 104 39.059 23.880 -3.765 0.089 +ATOM 200 CB ASN A 104 40.663 24.482 -3.552 0.033 +ATOM 201 CA SER A 105 40.445 22.650 -6.988 0.176 +ATOM 202 CB SER A 105 41.060 21.999 -7.430 0.171 +ATOM 203 CA GLY A 106 37.241 21.194 -8.446 0.055 +ATOM 204 CA LYS A 107 38.712 17.592 -8.716 0.005 +ATOM 205 CB LYS A 107 41.115 17.881 -9.330 0.024 +ATOM 206 CA GLU A 108 36.076 14.825 -8.459 0.106 +ATOM 207 CB GLU A 108 33.898 14.433 -8.615 0.037 +ATOM 208 CA GLN A 109 36.649 11.151 -8.312 0.185 +ATOM 209 CB GLN A 109 38.594 10.593 -9.195 0.048 +ATOM 210 CA LYS A 110 34.145 8.428 -8.967 0.020 +ATOM 211 CB LYS A 110 31.792 9.393 -9.701 0.021 +ATOM 212 CA ILE A 111 33.467 4.791 -7.754 0.060 +ATOM 213 CB ILE A 111 34.053 3.919 -6.331 0.096 +ATOM 214 CA THR A 112 30.364 2.891 -8.757 0.008 +ATOM 215 CB THR A 112 29.652 3.267 -9.877 0.036 +ATOM 216 CA ILE A 113 29.083 -0.334 -7.270 0.013 +ATOM 217 CB ILE A 113 29.829 -0.195 -5.707 0.046 +ATOM 218 CA LYS A 114 26.703 -2.931 -8.624 0.046 +ATOM 219 CB LYS A 114 27.886 -4.777 -9.960 0.057 +ATOM 220 CA ALA A 115 23.651 -3.533 -6.402 0.077 +ATOM 221 CB ALA A 115 23.008 -3.439 -6.708 0.010 +ATOM 222 CA SER A 116 24.726 -7.170 -6.217 0.003 +ATOM 223 CB SER A 116 25.006 -7.623 -7.288 0.007 +ATOM 224 CA SER A 117 27.930 -6.217 -4.468 0.016 +ATOM 225 CB SER A 117 28.591 -5.569 -5.192 0.003 +ATOM 226 CA GLY A 118 28.371 -6.404 -0.774 0.020 +ATOM 227 CA LEU A 119 27.383 -9.005 1.732 0.028 +ATOM 228 CB LEU A 119 28.253 -8.790 3.391 0.030 +ATOM 229 CA ASN A 120 24.865 -11.790 0.967 0.880 +ATOM 230 CB ASN A 120 25.450 -13.470 1.130 0.039 +ATOM 231 CA GLU A 121 21.835 -12.034 3.101 0.667 +ATOM 232 CB GLU A 121 20.451 -12.838 2.492 0.098 +ATOM 233 CA ASP A 122 23.189 -14.839 5.296 0.231 +ATOM 234 CB ASP A 122 22.715 -16.475 4.915 0.004 +ATOM 235 CA GLU A 123 26.371 -12.577 5.641 0.217 +ATOM 236 CB GLU A 123 27.712 -12.940 3.782 0.053 +ATOM 237 CA ILE A 124 24.276 -9.477 6.531 0.707 +ATOM 238 CB ILE A 124 22.922 -9.287 5.250 0.044 +ATOM 239 CA GLN A 125 22.601 -11.409 9.253 0.756 +ATOM 240 CB GLN A 125 21.682 -12.873 9.073 0.131 +ATOM 241 CA LYS A 126 26.184 -12.268 10.632 0.198 +ATOM 242 CB LYS A 126 28.538 -13.406 10.385 0.001 +ATOM 243 CA MET A 127 26.989 -8.601 10.551 0.377 +ATOM 244 CB MET A 127 28.938 -8.855 10.148 0.044 +ATOM 245 CA VAL A 128 24.061 -8.082 12.725 0.098 +ATOM 246 CB VAL A 128 22.700 -7.798 12.399 0.010 +ATOM 247 CA ARG A 129 24.763 -11.284 14.675 0.246 +ATOM 248 CB ARG A 129 24.018 -13.893 13.235 0.068 +ATOM 249 CA ASP A 130 28.346 -10.101 15.282 0.138 +ATOM 250 CB ASP A 130 29.405 -11.230 14.476 0.042 +ATOM 251 CA ALA A 131 27.896 -6.394 15.789 0.684 +ATOM 252 CB ALA A 131 27.516 -5.954 15.334 0.060 +ATOM 253 CA GLU A 132 25.750 -6.843 18.804 0.693 +ATOM 254 CB GLU A 132 24.214 -7.579 18.605 0.066 +ATOM 255 CA ALA A 133 27.952 -9.663 20.007 0.091 +ATOM 256 CB ALA A 133 28.101 -10.353 19.743 0.045 +ATOM 257 CA ASN A 134 30.916 -7.156 20.165 0.109 +ATOM 258 CB ASN A 134 31.792 -8.280 19.073 0.030 +ATOM 259 CA ALA A 135 28.888 -4.040 20.900 0.475 +ATOM 260 CB ALA A 135 28.229 -4.114 21.235 0.125 +ATOM 261 CA GLU A 136 30.882 -3.160 24.045 0.495 +ATOM 262 CB GLU A 136 31.049 -4.278 25.291 0.030 +ATOM 263 CA ALA A 137 34.081 -4.037 22.112 0.084 +ATOM 264 CB ALA A 137 34.393 -4.697 21.953 0.160 +ATOM 265 CA ASP A 138 33.096 -1.371 19.544 0.148 +ATOM 266 CB ASP A 138 32.589 -2.322 18.368 0.012 +ATOM 267 CA ARG A 139 32.217 0.833 22.557 0.033 +ATOM 268 CB ARG A 139 30.285 2.205 24.486 0.006 +ATOM 269 CA LYS A 140 35.864 0.336 23.569 0.141 +ATOM 270 CB LYS A 140 36.057 -0.534 25.873 0.005 +ATOM 271 CA PHE A 141 37.442 0.558 20.072 0.750 +ATOM 272 CB PHE A 141 38.033 0.960 17.841 0.035 +ATOM 273 CA GLU A 142 35.851 3.799 19.390 0.948 +ATOM 274 CB GLU A 142 34.151 4.057 19.470 0.115 +ATOM 275 CA GLU A 143 36.655 5.127 22.919 0.109 +ATOM 276 CB GLU A 143 36.154 4.554 25.161 0.045 +ATOM 277 CA LEU A 144 40.370 4.623 22.132 0.034 +ATOM 278 CB LEU A 144 41.640 3.281 21.891 0.079 +ATOM 279 CA VAL A 145 39.890 6.234 18.789 0.028 +ATOM 280 CB VAL A 145 39.707 5.678 17.546 0.011 +ATOM 281 CA GLN A 146 38.389 9.438 20.213 0.088 +ATOM 282 CB GLN A 146 36.677 10.700 20.944 0.017 +ATOM 283 CA THR A 147 40.923 9.561 22.958 0.777 +ATOM 284 CB THR A 147 41.441 8.779 24.095 0.049 +ATOM 285 CA ARG A 148 44.072 9.504 20.875 1.172 +ATOM 286 CB ARG A 148 44.184 7.699 19.103 0.076 +ATOM 287 CA ASN A 149 42.414 11.253 18.039 0.176 +ATOM 288 CB ASN A 149 41.623 10.637 16.678 0.014 +ATOM 289 CA GLN A 150 42.052 14.225 20.562 0.138 +ATOM 290 CB GLN A 150 40.310 13.818 22.062 0.031 +ATOM 291 CA GLY A 151 45.741 14.012 21.445 0.076 +ATOM 292 CA ASP A 152 46.829 13.930 17.780 0.047 +ATOM 293 CB ASP A 152 46.962 13.437 16.163 0.030 +ATOM 294 CA HIS A 153 45.130 17.332 17.958 0.028 +ATOM 295 CB HIS A 153 43.828 18.946 18.217 0.061 +ATOM 296 CA LEU A 154 47.101 18.072 21.114 0.006 +ATOM 297 CB LEU A 154 46.693 18.004 23.004 0.012 +ATOM 298 CA LEU A 155 50.338 17.002 19.458 0.084 +ATOM 299 CB LEU A 155 51.552 15.623 19.077 0.036 +ATOM 300 CA HIS A 156 49.772 18.847 16.113 0.094 +ATOM 301 CB HIS A 156 49.360 18.938 14.057 0.091 +ATOM 302 CA SER A 157 48.474 21.951 17.883 0.112 +ATOM 303 CB SER A 157 47.296 22.051 18.110 0.028 +ATOM 304 CA THR A 158 51.154 21.917 20.497 0.187 +ATOM 305 CB THR A 158 51.450 22.427 21.639 0.075 +ATOM 306 CA ARG A 159 53.922 21.246 18.003 1.358 +ATOM 307 CB ARG A 159 55.035 18.324 17.734 0.117 +ATOM 308 CA LYS A 160 53.265 24.358 16.271 0.664 +ATOM 309 CB LYS A 160 51.509 24.611 15.505 0.369 +ATOM 310 CA GLN A 161 51.917 26.499 18.978 0.344 +ATOM 311 CB GLN A 161 49.846 26.229 19.992 0.037 +ATOM 312 CA VAL A 162 55.483 26.427 20.604 0.958 +ATOM 313 CB VAL A 162 56.198 25.191 20.838 0.006 +ATOM 314 CA GLU A 163 57.206 27.346 17.479 2.401 +ATOM 315 CB GLU A 163 56.850 26.880 15.815 0.224 +ATOM 316 CA GLU A 164 55.384 30.501 16.865 0.598 +ATOM 317 CB GLU A 164 53.491 30.538 16.642 0.449 +ATOM 318 CA ALA A 165 55.720 31.519 20.508 0.034 +ATOM 319 CB ALA A 165 55.584 30.924 20.933 0.042 +ATOM 320 CA GLY A 166 59.514 31.048 19.773 0.020 +ATOM 321 CA ASP A 167 61.482 33.319 22.100 0.109 +ATOM 322 CB ASP A 167 62.820 33.797 21.301 0.063 +ATOM 323 CA LYS A 168 58.049 34.106 23.638 0.047 +ATOM 324 CB LYS A 168 56.260 35.388 22.347 0.071 +ATOM 325 CA LEU A 169 58.282 30.829 25.624 0.005 +ATOM 326 CB LEU A 169 57.750 29.054 25.261 0.028 +ATOM 327 CA PRO A 170 60.456 30.284 28.664 0.005 +ATOM 328 CB PRO A 170 59.346 30.864 29.191 0.018 +ATOM 329 CA ALA A 171 63.234 27.749 28.463 0.038 +ATOM 330 CB ALA A 171 63.990 27.871 28.624 0.002 +ATOM 331 CA ASP A 172 61.927 25.916 31.539 0.030 +ATOM 332 CB ASP A 172 62.572 26.641 32.964 0.027 +ATOM 333 CA ASP A 173 58.485 25.873 29.844 0.016 +ATOM 334 CB ASP A 173 57.698 27.148 30.555 0.050 +ATOM 335 CA LYS A 174 60.005 24.805 26.460 0.013 +ATOM 336 CB LYS A 174 60.953 24.903 24.128 0.022 +ATOM 337 CA THR A 175 61.804 21.762 28.028 0.040 +ATOM 338 CB THR A 175 62.990 21.875 28.677 0.001 +ATOM 339 CA ALA A 176 58.769 20.335 29.824 0.052 +ATOM 340 CB ALA A 176 58.700 20.644 30.518 0.028 +ATOM 341 CA ILE A 177 56.498 20.478 26.639 0.077 +ATOM 342 CB ILE A 177 56.248 21.820 27.490 0.341 +ATOM 343 CA GLU A 178 59.175 19.189 24.356 0.160 +ATOM 344 CB GLU A 178 60.164 20.608 22.897 0.075 +ATOM 345 CA SER A 179 59.483 16.196 26.780 0.004 +ATOM 346 CB SER A 179 60.242 16.351 27.583 0.063 +ATOM 347 CA ALA A 180 55.729 15.881 27.137 0.001 +ATOM 348 CB ALA A 180 55.250 16.150 27.601 0.022 +ATOM 349 CA LEU A 181 55.255 16.090 23.369 0.022 +ATOM 350 CB LEU A 181 54.887 17.841 22.588 0.013 +ATOM 351 CA THR A 182 57.743 13.257 22.806 0.004 +ATOM 352 CB THR A 182 59.111 13.206 22.783 0.001 +ATOM 353 CA ALA A 183 56.011 11.086 25.370 0.018 +ATOM 354 CB ALA A 183 55.996 11.251 26.089 0.011 +ATOM 355 CA LEU A 184 52.640 11.887 23.819 0.068 +ATOM 356 CB LEU A 184 51.099 12.993 23.564 0.035 +ATOM 357 CA GLU A 185 53.980 10.934 20.353 0.042 +ATOM 358 CB GLU A 185 55.125 11.557 18.506 0.043 +ATOM 359 CA THR A 186 55.107 7.566 21.723 0.005 +ATOM 360 CB THR A 186 56.206 7.258 22.425 0.016 +ATOM 361 CA ALA A 187 51.845 7.002 23.535 0.021 +ATOM 362 CB ALA A 187 51.553 7.328 24.131 0.023 +ATOM 363 CA LEU A 188 49.919 7.700 20.345 0.019 +ATOM 364 CB LEU A 188 49.334 9.519 20.075 0.024 +ATOM 365 CA LYS A 189 51.901 4.847 18.782 0.009 +ATOM 366 CB LYS A 189 54.068 5.689 17.677 0.028 +ATOM 367 CA GLY A 190 50.187 2.296 20.978 0.008 +ATOM 368 CA GLU A 191 46.965 0.925 22.277 0.034 +ATOM 369 CB GLU A 191 46.445 -0.044 20.335 0.018 +ATOM 370 CA ASP A 192 46.687 1.906 25.955 0.104 +ATOM 371 CB ASP A 192 47.506 1.788 27.491 0.007 +ATOM 372 CA LYS A 193 43.934 4.678 26.312 0.059 +ATOM 373 CB LYS A 193 41.366 5.189 26.812 0.050 +ATOM 374 CA ALA A 194 45.070 5.333 29.893 0.023 +ATOM 375 CB ALA A 194 45.084 4.850 30.441 0.012 +ATOM 376 CA ALA A 195 48.630 5.884 28.641 0.008 +ATOM 377 CB ALA A 195 49.134 5.423 28.403 0.002 +ATOM 378 CA ILE A 196 47.443 8.359 25.983 0.088 +ATOM 379 CB ILE A 196 46.980 7.451 24.565 0.019 +ATOM 380 CA GLU A 197 45.249 9.924 28.579 0.075 +ATOM 381 CB GLU A 197 43.115 9.051 28.962 0.085 +ATOM 382 CA ALA A 198 48.167 10.133 30.989 0.026 +ATOM 383 CB ALA A 198 48.613 9.668 31.158 0.020 +ATOM 384 CA LYS A 199 50.623 11.980 29.043 0.074 +ATOM 385 CB LYS A 199 52.297 10.306 28.441 0.144 +ATOM 386 CA MET A 200 47.682 14.128 27.473 0.007 +ATOM 387 CB MET A 200 46.044 13.757 26.097 0.073 +ATOM 388 CA GLN A 201 47.462 15.160 31.224 0.135 +ATOM 389 CB GLN A 201 46.785 14.346 33.164 0.037 +ATOM 390 CA GLU A 202 51.306 15.575 31.314 0.002 +ATOM 391 CB GLU A 202 53.427 14.859 31.314 0.054 +ATOM 392 CA LEU A 203 51.120 18.132 28.486 0.020 +ATOM 393 CB LEU A 203 50.994 17.621 26.661 0.029 +ATOM 394 CA ALA A 204 48.183 19.898 30.087 0.047 +ATOM 395 CB ALA A 204 47.491 19.703 30.146 0.025 +ATOM 396 CA GLN A 205 50.059 19.941 33.406 0.075 +ATOM 397 CB GLN A 205 49.587 18.231 34.797 0.095 +ATOM 398 CA VAL A 206 52.993 21.785 31.777 0.021 +ATOM 399 CB VAL A 206 53.885 20.773 31.574 0.009 +ATOM 400 CA SER A 207 51.532 23.886 28.981 0.057 +ATOM 401 CB SER A 207 51.479 23.239 28.148 0.061 +ATOM 402 CA GLN A 208 50.232 26.686 31.262 0.054 +ATOM 403 CB GLN A 208 49.188 27.090 33.240 0.033 +ATOM 404 CA LYS A 209 52.503 29.398 29.827 0.010 +ATOM 405 CB LYS A 209 53.893 31.440 29.894 0.000 +ATOM 406 CA LEU A 210 52.238 28.353 26.190 0.031 +ATOM 407 CB LEU A 210 52.091 27.637 24.430 0.086 +ATOM 408 CA MET A 211 48.491 28.440 26.326 0.169 +ATOM 409 CB MET A 211 47.997 26.458 26.038 0.006 +ATOM 410 CA GLU A 212 48.831 31.908 27.810 0.067 +ATOM 411 CB GLU A 212 50.162 33.417 29.023 0.020 +ATOM 412 CA ILE A 213 51.010 33.021 24.916 0.005 +ATOM 413 CB ILE A 213 52.797 32.906 25.029 0.026 +ATOM 414 CA ALA A 214 49.143 31.086 22.265 0.015 +ATOM 415 CB ALA A 214 49.108 30.356 22.159 0.043 +ATOM 416 CA GLN A 215 45.869 32.640 23.472 0.000 +ATOM 417 CB GLN A 215 44.494 33.672 24.928 0.008 +TER +ATOM 418 CA ASN B 1 35.784 17.615 11.556 0.006 +ATOM 419 CB ASN B 1 35.789 19.209 11.997 0.015 +ATOM 420 CA ARG B 2 36.649 13.969 10.712 0.022 +ATOM 421 CB ARG B 2 35.670 11.842 12.635 0.009 +ATOM 422 CA LEU B 3 39.831 13.247 8.890 0.091 +ATOM 423 CB LEU B 3 40.909 14.417 9.903 0.013 +ATOM 424 CA LEU B 4 40.292 9.739 7.606 0.386 +ATOM 425 CB LEU B 4 38.628 9.488 8.714 2.617 +ATOM 426 CA LEU B 5 43.620 9.271 5.629 0.563 +ATOM 427 CB LEU B 5 44.560 8.150 7.009 0.056 +ATOM 428 CA THR B 6 46.212 8.744 2.776 0.152 +ATOM 429 CB THR B 6 47.218 9.741 2.100 0.163 +ATOM 430 CA GLY B 7 47.059 5.420 1.063 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.80 ENERGY 2.73114E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 VAL 162 1 27 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 ILE 95 SER 99 0 +SHEET 2 B5 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.034 +ATOM 2 CB VAL A 1 2.706 0.321 -0.281 0.014 +ATOM 3 CA LEU A 2 3.474 -3.810 0.000 0.091 +ATOM 4 CB LEU A 2 2.773 -5.588 -0.797 0.011 +ATOM 5 CA LEU A 3 7.283 -3.779 0.376 0.211 +ATOM 6 CB LEU A 3 7.742 -4.464 -0.637 0.024 +ATOM 7 CA LEU A 4 10.197 -1.316 0.469 0.025 +ATOM 8 CB LEU A 4 9.760 0.002 1.945 0.030 +ATOM 9 CA ASP A 5 13.572 -1.371 -1.168 0.003 +ATOM 10 CB ASP A 5 13.312 -1.270 -2.903 0.008 +ATOM 11 CA VAL A 6 15.932 -0.929 1.777 0.003 +ATOM 12 CB VAL A 6 15.162 -1.296 2.855 0.006 +ATOM 13 CA THR A 7 19.633 -1.001 2.663 0.009 +ATOM 14 CB THR A 7 20.299 0.201 2.734 0.009 +ATOM 15 CA PRO A 8 20.199 -4.043 4.875 0.038 +ATOM 16 CB PRO A 8 20.756 -4.343 3.646 0.012 +ATOM 17 CA LEU A 9 23.496 -2.717 6.359 0.093 +ATOM 18 CB LEU A 9 24.511 -4.381 6.629 0.004 +ATOM 19 CA SER A 10 24.960 0.754 6.918 0.171 +ATOM 20 CB SER A 10 25.010 0.974 8.005 0.054 +ATOM 21 CA LEU A 11 26.793 2.014 4.028 0.180 +ATOM 22 CB LEU A 11 26.183 1.511 2.484 0.258 +ATOM 23 CA GLY A 12 30.400 3.950 5.110 1.270 +ATOM 24 CA ILE A 13 34.119 5.107 4.189 1.712 +ATOM 25 CB ILE A 13 33.448 6.517 5.473 0.182 +ATOM 26 CA GLU A 14 37.283 5.240 7.550 1.051 +ATOM 27 CB GLU A 14 38.963 3.565 7.228 0.108 +ATOM 28 CA THR A 15 38.879 6.407 10.177 0.361 +ATOM 29 CB THR A 15 38.580 6.797 11.271 5.723 +ATOM 30 CA MET A 16 42.088 8.117 10.955 1.175 +ATOM 31 CB MET A 16 42.639 10.005 11.822 0.099 +ATOM 32 CA GLY A 17 42.797 5.062 13.372 0.201 +ATOM 33 CA GLY A 18 40.498 2.726 11.562 0.123 +ATOM 34 CA VAL A 19 36.729 3.302 12.486 0.070 +ATOM 35 CB VAL A 19 36.291 4.430 13.163 0.143 +ATOM 36 CA MET A 20 33.954 3.303 9.702 0.089 +ATOM 37 CB MET A 20 32.017 2.298 8.843 0.231 +ATOM 38 CA THR A 21 31.693 6.265 10.404 0.013 +ATOM 39 CB THR A 21 30.904 7.144 10.669 0.475 +ATOM 40 CA THR A 22 28.407 5.892 8.295 0.012 +ATOM 41 CB THR A 22 27.424 5.209 8.980 0.026 +ATOM 42 CA LEU A 23 27.013 7.994 5.442 0.004 +ATOM 43 CB LEU A 23 28.548 8.785 4.611 0.007 +ATOM 44 CA ILE A 24 24.048 5.720 4.994 0.006 +ATOM 45 CB ILE A 24 23.535 5.893 3.234 0.013 +ATOM 46 CA ALA A 25 22.292 4.074 7.931 0.022 +ATOM 47 CB ALA A 25 22.015 4.504 8.359 0.034 +ATOM 48 CA LYS A 26 20.881 0.575 8.253 0.084 +ATOM 49 CB LYS A 26 20.505 -1.425 10.051 0.045 +ATOM 50 CA ASN A 27 17.365 -0.074 6.981 0.053 +ATOM 51 CB ASN A 27 17.038 -1.236 8.172 0.055 +ATOM 52 CA THR A 28 17.453 3.108 4.835 0.029 +ATOM 53 CB THR A 28 18.251 4.214 4.981 0.006 +ATOM 54 CA THR A 29 14.944 3.181 2.049 0.107 +ATOM 55 CB THR A 29 13.645 3.553 2.302 0.032 +ATOM 56 CA ILE A 30 16.407 3.510 -1.459 0.008 +ATOM 57 CB ILE A 30 17.521 2.230 -1.918 0.048 +ATOM 58 CA PRO A 31 16.789 6.443 -3.728 0.060 +ATOM 59 CB PRO A 31 15.802 6.319 -4.459 0.066 +ATOM 60 CA THR A 32 19.110 8.080 -1.147 0.042 +ATOM 61 CB THR A 32 19.237 7.487 -0.040 0.005 +ATOM 62 CA LYS A 33 21.581 10.984 -1.358 0.014 +ATOM 63 CB LYS A 33 22.429 12.591 -3.236 0.048 +ATOM 64 CA HIS A 34 23.592 11.516 1.857 0.113 +ATOM 65 CB HIS A 34 22.169 10.527 3.154 0.016 +ATOM 66 CA SER A 35 26.628 13.765 2.402 0.042 +ATOM 67 CB SER A 35 26.546 14.254 1.499 0.117 +ATOM 68 CA GLN A 36 29.561 14.523 4.637 0.144 +ATOM 69 CB GLN A 36 29.906 13.689 6.774 0.012 +ATOM 70 CA VAL A 37 32.514 16.589 5.582 0.165 +ATOM 71 CB VAL A 37 32.666 17.684 5.060 0.159 +ATOM 72 CA PHE A 38 35.787 15.204 6.857 0.061 +ATOM 73 CB PHE A 38 34.473 13.489 5.777 0.112 +ATOM 74 CA SER A 39 39.132 16.408 5.911 0.050 +ATOM 75 CB SER A 39 39.668 17.361 5.958 0.045 +ATOM 76 CA THR A 40 42.883 15.586 5.590 0.015 +ATOM 77 CB THR A 40 43.954 16.169 4.939 0.030 +ATOM 78 CA ALA A 41 44.815 14.042 8.451 0.297 +ATOM 79 CB ALA A 41 44.845 13.314 8.555 0.555 +ATOM 80 CA GLU A 42 48.240 15.670 8.003 0.383 +ATOM 81 CB GLU A 42 49.156 14.625 7.396 0.045 +ATOM 82 CA ASP A 43 50.031 18.732 6.787 0.010 +ATOM 83 CB ASP A 43 50.301 19.604 8.296 0.018 +ATOM 84 CA ASN A 44 50.508 18.736 3.057 0.001 +ATOM 85 CB ASN A 44 51.855 19.259 2.212 0.003 +ATOM 86 CA GLN A 45 48.741 15.373 2.725 0.134 +ATOM 87 CB GLN A 45 47.407 13.785 3.720 0.003 +ATOM 88 CA SER A 46 48.595 15.733 -1.003 0.384 +ATOM 89 CB SER A 46 49.098 15.418 -1.772 0.023 +ATOM 90 CA ALA A 47 46.232 13.223 -2.052 0.802 +ATOM 91 CB ALA A 47 46.772 13.234 -2.383 0.303 +ATOM 92 CA VAL A 48 45.429 9.265 -2.010 0.300 +ATOM 93 CB VAL A 48 44.230 10.158 -0.886 1.468 +ATOM 94 CA SER A 49 42.453 8.388 -0.179 0.564 +ATOM 95 CB SER A 49 42.706 6.986 0.364 0.081 +ATOM 96 CA ILE A 50 39.157 6.268 0.496 0.570 +ATOM 97 CB ILE A 50 38.078 7.307 -0.320 0.100 +ATOM 98 CA HIS A 51 37.646 2.683 1.152 0.069 +ATOM 99 CB HIS A 51 38.323 0.908 2.531 0.033 +ATOM 100 CA VAL A 52 34.065 1.691 0.881 0.054 +ATOM 101 CB VAL A 52 33.335 2.465 0.289 0.215 +ATOM 102 CA LEU A 53 32.667 -0.609 3.627 0.033 +ATOM 103 CB LEU A 53 34.051 -0.684 4.988 0.851 +ATOM 104 CA GLN A 54 29.130 -1.903 4.191 0.180 +ATOM 105 CB GLN A 54 27.722 -3.477 3.082 0.030 +ATOM 106 CA GLY A 55 27.950 -1.921 7.684 0.241 +ATOM 107 CA GLU A 56 27.814 -2.522 11.231 0.042 +ATOM 108 CB GLU A 56 25.555 -2.280 11.140 0.022 +ATOM 109 CA ARG A 57 31.082 -2.688 13.004 0.010 +ATOM 110 CB ARG A 57 31.986 -5.363 14.242 0.001 +ATOM 111 CA LYS A 58 32.979 0.298 14.363 0.132 +ATOM 112 CB LYS A 58 31.067 0.778 15.771 0.021 +ATOM 113 CA ARG A 59 36.393 -1.227 13.474 0.062 +ATOM 114 CB ARG A 59 38.643 -2.707 15.103 0.017 +ATOM 115 CA ALA A 60 36.610 -0.568 9.697 0.005 +ATOM 116 CB ALA A 60 37.094 -0.138 9.418 0.085 +ATOM 117 CA ALA A 61 38.484 -3.772 9.123 0.018 +ATOM 118 CB ALA A 61 39.066 -3.881 9.572 0.004 +ATOM 119 CA ASP A 62 35.544 -5.642 10.648 0.015 +ATOM 120 CB ASP A 62 36.017 -5.823 12.300 0.012 +ATOM 121 CA ASN A 63 33.219 -4.451 7.867 0.004 +ATOM 122 CB ASN A 63 32.542 -3.110 8.723 0.009 +ATOM 123 CA LYS A 64 32.781 -5.508 4.208 0.002 +ATOM 124 CB LYS A 64 32.246 -6.899 2.176 0.011 +ATOM 125 CA SER A 65 35.119 -3.545 1.970 0.003 +ATOM 126 CB SER A 65 36.207 -3.434 1.705 0.039 +ATOM 127 CA LEU A 66 33.204 -2.599 -1.157 0.005 +ATOM 128 CB LEU A 66 31.349 -2.696 -0.535 0.019 +ATOM 129 CA GLY A 67 36.394 -1.083 -2.515 0.044 +ATOM 130 CA GLN A 68 38.743 1.756 -2.932 0.036 +ATOM 131 CB GLN A 68 40.656 1.599 -1.527 0.013 +ATOM 132 CA PHE A 69 39.485 5.129 -4.203 0.064 +ATOM 133 CB PHE A 69 37.566 6.420 -4.997 0.140 +ATOM 134 CA ASN A 70 41.876 8.029 -4.497 0.202 +ATOM 135 CB ASN A 70 43.398 7.248 -4.056 0.034 +ATOM 136 CA LEU A 71 40.995 11.666 -5.526 0.173 +ATOM 137 CB LEU A 71 40.114 13.438 -4.981 0.105 +ATOM 138 CA ASP A 72 44.452 13.522 -5.602 0.202 +ATOM 139 CB ASP A 72 45.367 13.013 -7.060 0.011 +ATOM 140 CA GLY A 73 45.700 17.071 -6.446 0.050 +ATOM 141 CA ILE A 74 45.267 18.409 -2.895 0.027 +ATOM 142 CB ILE A 74 46.098 18.420 -1.313 0.218 +ATOM 143 CA ASN A 75 46.818 22.040 -2.572 0.056 +ATOM 144 CB ASN A 75 46.265 22.867 -4.005 0.056 +ATOM 145 CA PRO A 76 49.190 22.395 0.307 0.001 +ATOM 146 CB PRO A 76 49.931 22.955 -0.727 0.002 +ATOM 147 CA ALA A 77 47.318 23.128 3.448 0.002 +ATOM 148 CB ALA A 77 46.646 23.197 3.274 0.022 +ATOM 149 CA PRO A 78 47.298 22.560 7.162 0.065 +ATOM 150 CB PRO A 78 47.190 23.793 7.256 0.002 +ATOM 151 CA ARG A 79 45.786 19.568 8.788 0.060 +ATOM 152 CB ARG A 79 45.670 17.800 11.419 0.030 +ATOM 153 CA GLY A 80 42.034 19.613 8.816 0.131 +ATOM 154 CA MET A 81 41.590 22.479 6.478 0.016 +ATOM 155 CB MET A 81 42.397 24.354 7.104 0.005 +ATOM 156 CA PRO A 82 40.578 20.814 3.152 0.356 +ATOM 157 CB PRO A 82 41.790 20.683 3.180 0.141 +ATOM 158 CA GLN A 83 37.094 19.704 2.842 1.334 +ATOM 159 CB GLN A 83 36.327 22.029 2.650 0.149 +ATOM 160 CA ILE A 84 36.206 18.000 -0.137 0.578 +ATOM 161 CB ILE A 84 37.740 16.437 -0.187 0.465 +ATOM 162 CA GLU A 85 33.293 16.435 -0.691 1.819 +ATOM 163 CB GLU A 85 30.807 17.455 -0.971 0.069 +ATOM 164 CA VAL A 86 30.753 13.980 -0.167 0.088 +ATOM 165 CB VAL A 86 30.838 12.478 -0.669 1.323 +ATOM 166 CA THR A 87 27.778 11.968 -1.355 0.341 +ATOM 167 CB THR A 87 27.396 12.706 -2.003 0.344 +ATOM 168 CA PHE A 88 26.784 8.188 -0.985 0.127 +ATOM 169 CB PHE A 88 28.397 6.874 0.304 0.026 +ATOM 170 CA ASP A 89 24.199 8.148 -3.786 0.015 +ATOM 171 CB ASP A 89 23.495 8.851 -5.055 0.011 +ATOM 172 CA ILE A 90 22.026 5.030 -4.135 0.016 +ATOM 173 CB ILE A 90 22.148 3.863 -2.869 0.009 +ATOM 174 CA ASP A 91 19.695 5.212 -7.104 0.012 +ATOM 175 CB ASP A 91 20.491 4.485 -8.583 0.004 +ATOM 176 CA ALA A 92 16.438 3.316 -7.862 0.026 +ATOM 177 CB ALA A 92 15.881 3.585 -8.310 0.008 +ATOM 178 CA ASP A 93 18.248 0.479 -9.668 0.039 +ATOM 179 CB ASP A 93 18.377 0.902 -11.378 0.035 +ATOM 180 CA GLY A 94 20.153 -0.085 -6.399 0.013 +ATOM 181 CA ILE A 95 23.456 1.356 -7.717 0.016 +ATOM 182 CB ILE A 95 23.730 1.116 -9.419 0.011 +ATOM 183 CA LEU A 96 25.763 2.836 -5.111 0.084 +ATOM 184 CB LEU A 96 26.620 3.039 -3.347 0.005 +ATOM 185 CA HIS A 97 27.545 6.003 -6.548 0.032 +ATOM 186 CB HIS A 97 26.244 5.912 -8.537 0.019 +ATOM 187 CA VAL A 98 30.440 7.527 -4.647 0.161 +ATOM 188 CB VAL A 98 31.117 7.240 -3.489 0.392 +ATOM 189 CA SER A 99 32.094 10.754 -5.107 0.895 +ATOM 190 CB SER A 99 31.696 11.346 -5.800 0.174 +ATOM 191 CA ALA A 100 34.905 13.606 -4.476 0.397 +ATOM 192 CB ALA A 100 35.167 13.775 -4.753 0.527 +ATOM 193 CA LYS A 101 35.419 17.416 -4.358 0.247 +ATOM 194 CB LYS A 101 33.343 18.052 -5.598 0.066 +ATOM 195 CA ASP A 102 36.550 21.236 -4.919 0.238 +ATOM 196 CB ASP A 102 37.012 22.705 -5.429 2.141 +ATOM 197 CA LYS A 103 35.391 23.413 -2.206 0.107 +ATOM 198 CB LYS A 103 33.886 22.094 -1.033 0.279 +ATOM 199 CA ASN A 104 38.966 23.955 -3.555 0.126 +ATOM 200 CB ASN A 104 40.647 24.536 -3.354 0.042 +ATOM 201 CA SER A 105 40.478 22.693 -6.805 0.195 +ATOM 202 CB SER A 105 41.042 22.101 -7.244 0.075 +ATOM 203 CA GLY A 106 37.279 21.298 -8.335 0.055 +ATOM 204 CA LYS A 107 38.685 17.677 -8.559 0.004 +ATOM 205 CB LYS A 107 41.130 17.974 -9.191 0.020 +ATOM 206 CA GLU A 108 36.097 14.905 -8.349 0.106 +ATOM 207 CB GLU A 108 33.883 14.509 -8.505 0.034 +ATOM 208 CA GLN A 109 36.681 11.211 -8.245 0.143 +ATOM 209 CB GLN A 109 38.576 10.686 -9.101 0.030 +ATOM 210 CA LYS A 110 34.178 8.506 -8.911 0.012 +ATOM 211 CB LYS A 110 31.784 9.492 -9.628 0.011 +ATOM 212 CA ILE A 111 33.459 4.880 -7.701 0.071 +ATOM 213 CB ILE A 111 34.031 3.968 -6.294 0.071 +ATOM 214 CA THR A 112 30.388 3.014 -8.747 0.007 +ATOM 215 CB THR A 112 29.650 3.374 -9.858 0.032 +ATOM 216 CA ILE A 113 29.073 -0.297 -7.257 0.014 +ATOM 217 CB ILE A 113 29.835 -0.126 -5.679 0.053 +ATOM 218 CA LYS A 114 26.692 -2.813 -8.643 0.033 +ATOM 219 CB LYS A 114 27.898 -4.694 -10.003 0.043 +ATOM 220 CA ALA A 115 23.638 -3.489 -6.386 0.056 +ATOM 221 CB ALA A 115 22.999 -3.366 -6.723 0.009 +ATOM 222 CA SER A 116 24.721 -7.101 -6.255 0.010 +ATOM 223 CB SER A 116 25.013 -7.547 -7.339 0.002 +ATOM 224 CA SER A 117 27.930 -6.172 -4.525 0.026 +ATOM 225 CB SER A 117 28.594 -5.509 -5.231 0.003 +ATOM 226 CA GLY A 118 28.380 -6.350 -0.816 0.014 +ATOM 227 CA LEU A 119 27.389 -9.005 1.674 0.011 +ATOM 228 CB LEU A 119 28.261 -8.795 3.350 0.034 +ATOM 229 CA ASN A 120 24.853 -11.758 0.908 0.463 +ATOM 230 CB ASN A 120 25.456 -13.472 1.046 0.022 +ATOM 231 CA GLU A 121 21.710 -12.122 2.944 0.302 +ATOM 232 CB GLU A 121 20.470 -12.824 2.408 0.017 +ATOM 233 CA ASP A 122 23.208 -14.814 5.192 0.183 +ATOM 234 CB ASP A 122 22.714 -16.489 4.793 0.005 +ATOM 235 CA GLU A 123 26.373 -12.586 5.623 0.136 +ATOM 236 CB GLU A 123 27.733 -12.950 3.689 0.032 +ATOM 237 CA ILE A 124 24.268 -9.511 6.481 0.395 +ATOM 238 CB ILE A 124 22.936 -9.302 5.204 0.046 +ATOM 239 CA GLN A 125 22.560 -11.576 9.098 0.401 +ATOM 240 CB GLN A 125 21.702 -12.899 8.982 0.049 +ATOM 241 CA LYS A 126 26.124 -12.291 10.550 0.152 +ATOM 242 CB LYS A 126 28.536 -13.463 10.290 0.004 +ATOM 243 CA MET A 127 27.118 -8.657 10.470 0.197 +ATOM 244 CB MET A 127 28.933 -8.905 10.096 0.006 +ATOM 245 CA VAL A 128 24.039 -8.149 12.680 0.219 +ATOM 246 CB VAL A 128 22.685 -7.872 12.354 0.060 +ATOM 247 CA ARG A 129 24.763 -11.328 14.641 0.175 +ATOM 248 CB ARG A 129 24.008 -13.993 13.134 0.049 +ATOM 249 CA ASP A 130 28.371 -10.172 15.227 0.091 +ATOM 250 CB ASP A 130 29.424 -11.326 14.399 0.034 +ATOM 251 CA ALA A 131 27.906 -6.463 15.763 0.361 +ATOM 252 CB ALA A 131 27.535 -6.059 15.303 0.038 +ATOM 253 CA GLU A 132 25.619 -7.065 18.725 0.308 +ATOM 254 CB GLU A 132 24.231 -7.693 18.556 0.007 +ATOM 255 CA ALA A 133 27.974 -9.758 19.925 0.059 +ATOM 256 CB ALA A 133 28.104 -10.459 19.670 0.051 +ATOM 257 CA ASN A 134 30.918 -7.273 20.145 0.074 +ATOM 258 CB ASN A 134 31.805 -8.411 19.015 0.017 +ATOM 259 CA ALA A 135 28.905 -4.140 20.875 0.205 +ATOM 260 CB ALA A 135 28.257 -4.253 21.192 0.095 +ATOM 261 CA GLU A 136 30.868 -3.430 24.119 0.228 +ATOM 262 CB GLU A 136 31.048 -4.448 25.255 0.008 +ATOM 263 CA ALA A 137 34.051 -4.158 22.066 0.050 +ATOM 264 CB ALA A 137 34.376 -4.807 21.924 0.147 +ATOM 265 CA ASP A 138 33.113 -1.489 19.529 0.119 +ATOM 266 CB ASP A 138 32.592 -2.444 18.347 0.016 +ATOM 267 CA ARG A 139 32.244 0.677 22.523 0.035 +ATOM 268 CB ARG A 139 30.285 2.046 24.504 0.006 +ATOM 269 CA LYS A 140 35.863 0.186 23.597 0.106 +ATOM 270 CB LYS A 140 36.060 -0.705 25.872 0.002 +ATOM 271 CA PHE A 141 37.462 0.441 20.130 0.382 +ATOM 272 CB PHE A 141 38.043 0.855 17.844 0.024 +ATOM 273 CA GLU A 142 35.687 3.631 19.397 0.573 +ATOM 274 CB GLU A 142 34.176 3.925 19.504 0.024 +ATOM 275 CA GLU A 143 36.671 4.978 22.916 0.056 +ATOM 276 CB GLU A 143 36.152 4.380 25.220 0.021 +ATOM 277 CA LEU A 144 40.392 4.509 22.198 0.034 +ATOM 278 CB LEU A 144 41.668 3.132 21.925 0.079 +ATOM 279 CA VAL A 145 39.894 6.094 18.842 0.019 +ATOM 280 CB VAL A 145 39.704 5.557 17.594 0.009 +ATOM 281 CA GLN A 146 38.406 9.303 20.283 0.062 +ATOM 282 CB GLN A 146 36.671 10.572 21.035 0.013 +ATOM 283 CA THR A 147 40.923 9.461 23.061 0.515 +ATOM 284 CB THR A 147 41.446 8.636 24.179 0.043 +ATOM 285 CA ARG A 148 44.090 9.161 20.889 0.666 +ATOM 286 CB ARG A 148 44.191 7.586 19.188 0.030 +ATOM 287 CA ASN A 149 42.393 11.168 18.122 0.155 +ATOM 288 CB ASN A 149 41.621 10.541 16.773 0.018 +ATOM 289 CA GLN A 150 42.062 14.123 20.635 0.092 +ATOM 290 CB GLN A 150 40.299 13.679 22.177 0.016 +ATOM 291 CA GLY A 151 45.761 13.892 21.572 0.070 +ATOM 292 CA ASP A 152 46.835 13.794 17.926 0.039 +ATOM 293 CB ASP A 152 46.967 13.322 16.262 0.022 +ATOM 294 CA HIS A 153 45.149 17.204 18.067 0.031 +ATOM 295 CB HIS A 153 43.815 18.847 18.363 0.054 +ATOM 296 CA LEU A 154 47.094 17.950 21.253 0.003 +ATOM 297 CB LEU A 154 46.693 17.855 23.156 0.010 +ATOM 298 CA LEU A 155 50.346 16.861 19.609 0.077 +ATOM 299 CB LEU A 155 51.566 15.486 19.206 0.033 +ATOM 300 CA HIS A 156 49.783 18.744 16.298 0.084 +ATOM 301 CB HIS A 156 49.359 18.849 14.178 0.070 +ATOM 302 CA SER A 157 48.472 21.866 18.071 0.082 +ATOM 303 CB SER A 157 47.303 21.945 18.292 0.023 +ATOM 304 CA THR A 158 51.134 21.785 20.700 0.129 +ATOM 305 CB THR A 158 51.444 22.273 21.795 0.036 +ATOM 306 CA ARG A 159 53.922 21.167 18.204 0.793 +ATOM 307 CB ARG A 159 55.052 18.182 17.887 0.103 +ATOM 308 CA LYS A 160 53.121 24.242 16.282 0.352 +ATOM 309 CB LYS A 160 51.561 24.517 15.700 0.168 +ATOM 310 CA GLN A 161 51.980 26.394 19.250 0.237 +ATOM 311 CB GLN A 161 49.847 26.101 20.215 0.030 +ATOM 312 CA VAL A 162 55.479 26.358 20.778 0.611 +ATOM 313 CB VAL A 162 56.202 25.059 21.033 0.005 +ATOM 314 CA GLU A 163 57.119 27.166 17.573 1.517 +ATOM 315 CB GLU A 163 56.857 26.792 16.060 0.080 +ATOM 316 CA GLU A 164 55.234 30.345 17.135 0.337 +ATOM 317 CB GLU A 164 53.549 30.433 16.889 0.251 +ATOM 318 CA ALA A 165 55.749 31.402 20.769 0.033 +ATOM 319 CB ALA A 165 55.592 30.801 21.161 0.038 +ATOM 320 CA GLY A 166 59.523 30.907 20.001 0.013 +ATOM 321 CA ASP A 167 61.478 33.161 22.365 0.092 +ATOM 322 CB ASP A 167 62.842 33.659 21.550 0.061 +ATOM 323 CA LYS A 168 58.085 33.943 23.948 0.045 +ATOM 324 CB LYS A 168 56.244 35.255 22.613 0.053 +ATOM 325 CA LEU A 169 58.280 30.648 25.840 0.002 +ATOM 326 CB LEU A 169 57.750 28.868 25.477 0.036 +ATOM 327 CA PRO A 170 60.460 30.087 28.926 0.009 +ATOM 328 CB PRO A 170 59.345 30.666 29.444 0.020 +ATOM 329 CA ALA A 171 63.243 27.549 28.662 0.037 +ATOM 330 CB ALA A 171 63.992 27.676 28.842 0.000 +ATOM 331 CA ASP A 172 61.926 25.684 31.724 0.034 +ATOM 332 CB ASP A 172 62.580 26.419 33.183 0.018 +ATOM 333 CA ASP A 173 58.476 25.657 30.038 0.013 +ATOM 334 CB ASP A 173 57.701 26.959 30.772 0.048 +ATOM 335 CA LYS A 174 60.000 24.631 26.677 0.015 +ATOM 336 CB LYS A 174 60.956 24.745 24.309 0.015 +ATOM 337 CA THR A 175 61.813 21.570 28.199 0.025 +ATOM 338 CB THR A 175 62.990 21.683 28.847 0.002 +ATOM 339 CA ALA A 176 58.775 20.103 29.969 0.045 +ATOM 340 CB ALA A 176 58.707 20.424 30.689 0.018 +ATOM 341 CA ILE A 177 56.530 20.329 26.840 0.100 +ATOM 342 CB ILE A 177 56.193 21.646 27.658 0.332 +ATOM 343 CA GLU A 178 59.167 18.981 24.522 0.135 +ATOM 344 CB GLU A 178 60.177 20.465 23.039 0.058 +ATOM 345 CA SER A 179 59.492 15.982 26.901 0.003 +ATOM 346 CB SER A 179 60.261 16.158 27.728 0.056 +ATOM 347 CA ALA A 180 55.728 15.719 27.270 0.000 +ATOM 348 CB ALA A 180 55.253 15.974 27.739 0.025 +ATOM 349 CA LEU A 181 55.257 15.914 23.493 0.017 +ATOM 350 CB LEU A 181 54.883 17.694 22.720 0.010 +ATOM 351 CA THR A 182 57.744 13.104 22.900 0.002 +ATOM 352 CB THR A 182 59.116 13.054 22.888 0.002 +ATOM 353 CA ALA A 183 56.016 10.911 25.467 0.013 +ATOM 354 CB ALA A 183 55.988 11.070 26.186 0.012 +ATOM 355 CA LEU A 184 52.645 11.730 23.933 0.056 +ATOM 356 CB LEU A 184 51.088 12.849 23.669 0.031 +ATOM 357 CA GLU A 185 53.951 10.789 20.468 0.036 +ATOM 358 CB GLU A 185 55.136 11.437 18.584 0.032 +ATOM 359 CA THR A 186 55.112 7.410 21.780 0.002 +ATOM 360 CB THR A 186 56.219 7.104 22.488 0.020 +ATOM 361 CA ALA A 187 51.846 6.856 23.613 0.021 +ATOM 362 CB ALA A 187 51.555 7.178 24.205 0.028 +ATOM 363 CA LEU A 188 49.925 7.566 20.419 0.009 +ATOM 364 CB LEU A 188 49.332 9.403 20.155 0.020 +ATOM 365 CA LYS A 189 51.875 4.717 18.821 0.004 +ATOM 366 CB LYS A 189 54.081 5.578 17.718 0.023 +ATOM 367 CA GLY A 190 50.208 2.152 21.006 0.011 +ATOM 368 CA GLU A 191 46.952 0.766 22.292 0.027 +ATOM 369 CB GLU A 191 46.445 -0.171 20.353 0.015 +ATOM 370 CA ASP A 192 46.679 1.722 25.961 0.069 +ATOM 371 CB ASP A 192 47.508 1.595 27.513 0.002 +ATOM 372 CA LYS A 193 43.994 4.522 26.345 0.055 +ATOM 373 CB LYS A 193 41.356 5.018 26.870 0.026 +ATOM 374 CA ALA A 194 45.047 5.131 29.929 0.023 +ATOM 375 CB ALA A 194 45.078 4.635 30.489 0.008 +ATOM 376 CA ALA A 195 48.625 5.693 28.698 0.009 +ATOM 377 CB ALA A 195 49.132 5.228 28.448 0.003 +ATOM 378 CA ILE A 196 47.460 8.165 26.055 0.065 +ATOM 379 CB ILE A 196 46.980 7.278 24.617 0.021 +ATOM 380 CA GLU A 197 45.282 9.774 28.652 0.060 +ATOM 381 CB GLU A 197 43.089 8.852 29.042 0.064 +ATOM 382 CA ALA A 198 48.155 9.902 31.119 0.027 +ATOM 383 CB ALA A 198 48.615 9.439 31.249 0.058 +ATOM 384 CA LYS A 199 50.616 11.776 29.087 0.044 +ATOM 385 CB LYS A 199 52.274 10.135 28.508 0.131 +ATOM 386 CA MET A 200 47.724 13.914 27.628 0.020 +ATOM 387 CB MET A 200 46.064 13.575 26.229 0.081 +ATOM 388 CA GLN A 201 47.442 14.977 31.294 0.148 +ATOM 389 CB GLN A 201 46.770 14.122 33.282 0.027 +ATOM 390 CA GLU A 202 51.282 15.374 31.450 0.005 +ATOM 391 CB GLU A 202 53.448 14.638 31.434 0.038 +ATOM 392 CA LEU A 203 51.136 17.926 28.614 0.012 +ATOM 393 CB LEU A 203 51.005 17.434 26.789 0.028 +ATOM 394 CA ALA A 204 48.170 19.687 30.240 0.039 +ATOM 395 CB ALA A 204 47.480 19.485 30.299 0.030 +ATOM 396 CA GLN A 205 50.060 19.745 33.544 0.058 +ATOM 397 CB GLN A 205 49.579 17.970 34.961 0.074 +ATOM 398 CA VAL A 206 53.027 21.567 31.954 0.019 +ATOM 399 CB VAL A 206 53.894 20.549 31.735 0.012 +ATOM 400 CA SER A 207 51.525 23.697 29.167 0.038 +ATOM 401 CB SER A 207 51.472 23.032 28.310 0.079 +ATOM 402 CA GLN A 208 50.252 26.467 31.429 0.038 +ATOM 403 CB GLN A 208 49.180 26.865 33.463 0.023 +ATOM 404 CA LYS A 209 52.510 29.198 30.061 0.009 +ATOM 405 CB LYS A 209 53.894 31.236 30.137 0.001 +ATOM 406 CA LEU A 210 52.245 28.176 26.418 0.018 +ATOM 407 CB LEU A 210 52.118 27.471 24.659 0.095 +ATOM 408 CA MET A 211 48.472 28.234 26.542 0.111 +ATOM 409 CB MET A 211 47.991 26.285 26.241 0.007 +ATOM 410 CA GLU A 212 48.802 31.694 28.041 0.039 +ATOM 411 CB GLU A 212 50.168 33.228 29.286 0.010 +ATOM 412 CA ILE A 213 51.001 32.868 25.166 0.005 +ATOM 413 CB ILE A 213 52.806 32.748 25.290 0.023 +ATOM 414 CA ALA A 214 49.145 30.926 22.501 0.011 +ATOM 415 CB ALA A 214 49.102 30.189 22.398 0.045 +ATOM 416 CA GLN A 215 45.879 32.477 23.721 0.000 +ATOM 417 CB GLN A 215 44.491 33.508 25.194 0.005 +TER +ATOM 418 CA ASN B 1 35.790 17.532 11.689 0.004 +ATOM 419 CB ASN B 1 35.789 19.150 12.150 0.013 +ATOM 420 CA ARG B 2 36.641 13.930 10.820 0.018 +ATOM 421 CB ARG B 2 35.666 11.762 12.738 0.009 +ATOM 422 CA LEU B 3 39.864 13.178 9.017 0.125 +ATOM 423 CB LEU B 3 40.912 14.353 10.017 0.006 +ATOM 424 CA LEU B 4 40.271 9.746 7.607 0.307 +ATOM 425 CB LEU B 4 38.717 9.507 8.673 2.671 +ATOM 426 CA LEU B 5 43.545 9.238 5.730 0.464 +ATOM 427 CB LEU B 5 44.543 8.112 7.092 0.049 +ATOM 428 CA THR B 6 46.175 8.770 2.913 0.172 +ATOM 429 CB THR B 6 47.188 9.730 2.209 0.220 +ATOM 430 CA GLY B 7 47.071 5.458 1.102 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 1.90 ENERGY 3.15533E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 VAL 162 1 27 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 ILE 95 VAL 98 0 +SHEET 2 B5 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B6 2 SER 99 LYS 101 0 +SHEET 2 B6 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.085 +ATOM 2 CB VAL A 1 2.668 0.357 -0.283 0.035 +ATOM 3 CA LEU A 2 3.471 -3.763 0.000 0.012 +ATOM 4 CB LEU A 2 2.756 -5.546 -0.810 0.018 +ATOM 5 CA LEU A 3 7.266 -3.789 0.340 0.054 +ATOM 6 CB LEU A 3 7.716 -4.430 -0.646 0.005 +ATOM 7 CA LEU A 4 10.153 -1.303 0.457 0.024 +ATOM 8 CB LEU A 4 9.732 0.038 1.954 0.015 +ATOM 9 CA ASP A 5 13.547 -1.345 -1.171 0.000 +ATOM 10 CB ASP A 5 13.285 -1.237 -2.914 0.005 +ATOM 11 CA VAL A 6 15.908 -0.897 1.778 0.003 +ATOM 12 CB VAL A 6 15.134 -1.268 2.857 0.008 +ATOM 13 CA THR A 7 19.615 -0.974 2.653 0.006 +ATOM 14 CB THR A 7 20.284 0.223 2.731 0.009 +ATOM 15 CA PRO A 8 20.154 -4.025 4.866 0.027 +ATOM 16 CB PRO A 8 20.730 -4.331 3.636 0.011 +ATOM 17 CA LEU A 9 23.467 -2.675 6.342 0.142 +ATOM 18 CB LEU A 9 24.490 -4.361 6.614 0.004 +ATOM 19 CA SER A 10 24.874 0.742 6.946 0.045 +ATOM 20 CB SER A 10 24.967 0.983 8.023 0.074 +ATOM 21 CA LEU A 11 26.777 2.058 4.024 0.284 +ATOM 22 CB LEU A 11 26.138 1.529 2.445 0.200 +ATOM 23 CA GLY A 12 30.456 3.970 5.090 1.363 +ATOM 24 CA ILE A 13 34.168 5.271 4.322 1.270 +ATOM 25 CB ILE A 13 33.448 6.553 5.529 0.373 +ATOM 26 CA GLU A 14 37.155 5.325 7.549 1.021 +ATOM 27 CB GLU A 14 38.943 3.580 7.246 0.009 +ATOM 28 CA THR A 15 38.759 6.347 10.237 0.793 +ATOM 29 CB THR A 15 38.430 6.754 11.117 3.689 +ATOM 30 CA MET A 16 42.205 8.161 11.064 1.013 +ATOM 31 CB MET A 16 42.642 9.997 11.854 0.094 +ATOM 32 CA GLY A 17 42.835 5.012 13.344 0.112 +ATOM 33 CA GLY A 18 40.454 2.715 11.602 0.105 +ATOM 34 CA VAL A 19 36.715 3.284 12.512 0.026 +ATOM 35 CB VAL A 19 36.244 4.405 13.192 0.172 +ATOM 36 CA MET A 20 33.938 3.366 9.708 0.062 +ATOM 37 CB MET A 20 31.980 2.347 8.833 0.148 +ATOM 38 CA THR A 21 31.687 6.259 10.440 0.020 +ATOM 39 CB THR A 21 30.914 7.108 10.673 0.169 +ATOM 40 CA THR A 22 28.378 5.905 8.298 0.003 +ATOM 41 CB THR A 22 27.386 5.218 8.992 0.017 +ATOM 42 CA LEU A 23 26.992 8.019 5.454 0.003 +ATOM 43 CB LEU A 23 28.519 8.807 4.634 0.005 +ATOM 44 CA ILE A 24 24.030 5.727 5.007 0.003 +ATOM 45 CB ILE A 24 23.516 5.908 3.252 0.014 +ATOM 46 CA ALA A 25 22.272 4.102 7.944 0.005 +ATOM 47 CB ALA A 25 21.987 4.531 8.384 0.070 +ATOM 48 CA LYS A 26 20.864 0.590 8.245 0.051 +ATOM 49 CB LYS A 26 20.484 -1.418 10.066 0.030 +ATOM 50 CA ASN A 27 17.315 -0.042 6.943 0.032 +ATOM 51 CB ASN A 27 17.004 -1.241 8.176 0.040 +ATOM 52 CA THR A 28 17.431 3.109 4.844 0.014 +ATOM 53 CB THR A 28 18.234 4.228 4.992 0.008 +ATOM 54 CA THR A 29 14.897 3.217 2.071 0.070 +ATOM 55 CB THR A 29 13.636 3.571 2.306 0.025 +ATOM 56 CA ILE A 30 16.407 3.573 -1.513 0.004 +ATOM 57 CB ILE A 30 17.495 2.275 -1.930 0.022 +ATOM 58 CA PRO A 31 16.744 6.460 -3.664 0.017 +ATOM 59 CB PRO A 31 15.774 6.345 -4.428 0.040 +ATOM 60 CA THR A 32 19.094 8.117 -1.151 0.038 +ATOM 61 CB THR A 32 19.219 7.512 -0.023 0.009 +ATOM 62 CA LYS A 33 21.523 10.986 -1.327 0.009 +ATOM 63 CB LYS A 33 22.408 12.637 -3.227 0.032 +ATOM 64 CA HIS A 34 23.598 11.561 1.891 0.080 +ATOM 65 CB HIS A 34 22.143 10.547 3.187 0.010 +ATOM 66 CA SER A 35 26.611 13.805 2.459 0.020 +ATOM 67 CB SER A 35 26.510 14.292 1.556 0.084 +ATOM 68 CA GLN A 36 29.539 14.559 4.651 0.117 +ATOM 69 CB GLN A 36 29.882 13.702 6.812 0.008 +ATOM 70 CA VAL A 37 32.456 16.608 5.575 0.159 +ATOM 71 CB VAL A 37 32.648 17.692 5.124 0.048 +ATOM 72 CA PHE A 38 35.766 15.260 6.875 0.025 +ATOM 73 CB PHE A 38 34.453 13.515 5.776 0.087 +ATOM 74 CA SER A 39 39.111 16.414 5.984 0.040 +ATOM 75 CB SER A 39 39.637 17.364 5.996 0.013 +ATOM 76 CA THR A 40 42.868 15.591 5.618 0.011 +ATOM 77 CB THR A 40 43.916 16.179 4.977 0.033 +ATOM 78 CA ALA A 41 44.800 14.079 8.480 0.081 +ATOM 79 CB ALA A 41 44.813 13.392 8.562 0.429 +ATOM 80 CA GLU A 42 48.261 15.596 8.016 0.108 +ATOM 81 CB GLU A 42 49.124 14.645 7.432 0.001 +ATOM 82 CA ASP A 43 49.999 18.753 6.815 0.003 +ATOM 83 CB ASP A 43 50.272 19.621 8.348 0.010 +ATOM 84 CA ASN A 44 50.482 18.746 3.106 0.001 +ATOM 85 CB ASN A 44 51.833 19.280 2.255 0.002 +ATOM 86 CA GLN A 45 48.718 15.413 2.750 0.030 +ATOM 87 CB GLN A 45 47.382 13.809 3.745 0.003 +ATOM 88 CA SER A 46 48.538 15.717 -0.989 0.587 +ATOM 89 CB SER A 46 49.084 15.470 -1.740 0.078 +ATOM 90 CA ALA A 47 46.222 13.179 -1.950 0.760 +ATOM 91 CB ALA A 47 46.780 13.282 -2.395 0.275 +ATOM 92 CA VAL A 48 45.329 9.340 -1.903 0.341 +ATOM 93 CB VAL A 48 44.226 10.211 -0.756 1.106 +ATOM 94 CA SER A 49 42.419 8.311 -0.222 0.278 +ATOM 95 CB SER A 49 42.683 6.996 0.363 0.046 +ATOM 96 CA ILE A 50 39.212 6.393 0.468 0.536 +ATOM 97 CB ILE A 50 38.083 7.345 -0.302 0.072 +ATOM 98 CA HIS A 51 37.610 2.731 1.127 0.049 +ATOM 99 CB HIS A 51 38.303 0.920 2.536 0.008 +ATOM 100 CA VAL A 52 34.063 1.744 0.906 0.045 +ATOM 101 CB VAL A 52 33.289 2.458 0.312 0.221 +ATOM 102 CA LEU A 53 32.653 -0.585 3.621 0.036 +ATOM 103 CB LEU A 53 34.041 -0.752 5.001 0.736 +ATOM 104 CA GLN A 54 29.116 -1.854 4.177 0.182 +ATOM 105 CB GLN A 54 27.686 -3.460 3.066 0.019 +ATOM 106 CA GLY A 55 27.986 -1.983 7.678 0.221 +ATOM 107 CA GLU A 56 27.767 -2.509 11.282 0.072 +ATOM 108 CB GLU A 56 25.533 -2.277 11.150 0.030 +ATOM 109 CA ARG A 57 31.076 -2.682 12.985 0.006 +ATOM 110 CB ARG A 57 31.963 -5.361 14.228 0.001 +ATOM 111 CA LYS A 58 32.931 0.301 14.364 0.083 +ATOM 112 CB LYS A 58 31.052 0.766 15.769 0.010 +ATOM 113 CA ARG A 59 36.332 -1.212 13.463 0.045 +ATOM 114 CB ARG A 59 38.621 -2.713 15.106 0.011 +ATOM 115 CA ALA A 60 36.582 -0.562 9.684 0.004 +ATOM 116 CB ALA A 60 37.082 -0.116 9.393 0.084 +ATOM 117 CA ALA A 61 38.472 -3.769 9.124 0.020 +ATOM 118 CB ALA A 61 39.048 -3.875 9.566 0.006 +ATOM 119 CA ASP A 62 35.521 -5.651 10.629 0.013 +ATOM 120 CB ASP A 62 35.994 -5.825 12.295 0.008 +ATOM 121 CA ASN A 63 33.186 -4.443 7.852 0.001 +ATOM 122 CB ASN A 63 32.510 -3.097 8.718 0.007 +ATOM 123 CA LYS A 64 32.765 -5.490 4.191 0.003 +ATOM 124 CB LYS A 64 32.218 -6.877 2.169 0.011 +ATOM 125 CA SER A 65 35.097 -3.516 1.963 0.002 +ATOM 126 CB SER A 65 36.201 -3.402 1.703 0.039 +ATOM 127 CA LEU A 66 33.185 -2.566 -1.160 0.015 +ATOM 128 CB LEU A 66 31.337 -2.665 -0.548 0.018 +ATOM 129 CA GLY A 67 36.347 -1.053 -2.524 0.050 +ATOM 130 CA GLN A 68 38.726 1.760 -2.931 0.026 +ATOM 131 CB GLN A 68 40.639 1.624 -1.523 0.013 +ATOM 132 CA PHE A 69 39.472 5.172 -4.185 0.101 +ATOM 133 CB PHE A 69 37.551 6.495 -4.971 0.142 +ATOM 134 CA ASN A 70 41.835 8.121 -4.502 0.165 +ATOM 135 CB ASN A 70 43.359 7.295 -4.051 0.047 +ATOM 136 CA LEU A 71 40.959 11.698 -5.548 0.149 +ATOM 137 CB LEU A 71 40.084 13.470 -4.982 0.097 +ATOM 138 CA ASP A 72 44.390 13.564 -5.589 0.077 +ATOM 139 CB ASP A 72 45.336 13.053 -7.038 0.012 +ATOM 140 CA GLY A 73 45.691 17.137 -6.328 0.063 +ATOM 141 CA ILE A 74 45.231 18.439 -2.893 0.018 +ATOM 142 CB ILE A 74 46.065 18.440 -1.311 0.124 +ATOM 143 CA ASN A 75 46.798 22.074 -2.512 0.025 +ATOM 144 CB ASN A 75 46.237 22.914 -3.975 0.041 +ATOM 145 CA PRO A 76 49.191 22.431 0.367 0.001 +ATOM 146 CB PRO A 76 49.910 22.988 -0.673 0.004 +ATOM 147 CA ALA A 77 47.272 23.142 3.489 0.002 +ATOM 148 CB ALA A 77 46.605 23.218 3.320 0.047 +ATOM 149 CA PRO A 78 47.296 22.592 7.221 0.030 +ATOM 150 CB PRO A 78 47.171 23.811 7.309 0.005 +ATOM 151 CA ARG A 79 45.752 19.598 8.803 0.041 +ATOM 152 CB ARG A 79 45.640 17.799 11.470 0.022 +ATOM 153 CA GLY A 80 41.982 19.606 8.865 0.098 +ATOM 154 CA MET A 81 41.572 22.540 6.577 0.020 +ATOM 155 CB MET A 81 42.370 24.363 7.157 0.003 +ATOM 156 CA PRO A 82 40.555 20.806 3.166 0.470 +ATOM 157 CB PRO A 82 41.748 20.693 3.201 0.076 +ATOM 158 CA GLN A 83 37.127 19.824 3.010 1.476 +ATOM 159 CB GLN A 83 36.326 22.061 2.725 0.125 +ATOM 160 CA ILE A 84 36.354 17.987 -0.169 0.572 +ATOM 161 CB ILE A 84 37.683 16.528 -0.154 0.476 +ATOM 162 CA GLU A 85 33.099 16.400 -0.693 2.128 +ATOM 163 CB GLU A 85 30.783 17.470 -0.953 0.062 +ATOM 164 CA VAL A 86 30.671 13.911 -0.088 0.510 +ATOM 165 CB VAL A 86 30.937 12.510 -0.609 1.819 +ATOM 166 CA THR A 87 27.762 12.012 -1.377 0.140 +ATOM 167 CB THR A 87 27.315 12.766 -2.001 0.562 +ATOM 168 CA PHE A 88 26.740 8.284 -0.976 0.111 +ATOM 169 CB PHE A 88 28.376 6.916 0.329 0.032 +ATOM 170 CA ASP A 89 24.183 8.191 -3.768 0.012 +ATOM 171 CB ASP A 89 23.469 8.902 -5.041 0.013 +ATOM 172 CA ILE A 90 21.996 5.045 -4.137 0.017 +ATOM 173 CB ILE A 90 22.131 3.894 -2.856 0.012 +ATOM 174 CA ASP A 91 19.657 5.269 -7.090 0.002 +ATOM 175 CB ASP A 91 20.465 4.537 -8.579 0.004 +ATOM 176 CA ALA A 92 16.427 3.365 -7.851 0.021 +ATOM 177 CB ALA A 92 15.865 3.639 -8.301 0.012 +ATOM 178 CA ASP A 93 18.224 0.518 -9.647 0.026 +ATOM 179 CB ASP A 93 18.358 0.956 -11.394 0.022 +ATOM 180 CA GLY A 94 20.133 -0.048 -6.392 0.015 +ATOM 181 CA ILE A 95 23.411 1.415 -7.709 0.011 +ATOM 182 CB ILE A 95 23.709 1.169 -9.427 0.011 +ATOM 183 CA LEU A 96 25.740 2.869 -5.105 0.038 +ATOM 184 CB LEU A 96 26.601 3.075 -3.337 0.006 +ATOM 185 CA HIS A 97 27.557 6.067 -6.508 0.001 +ATOM 186 CB HIS A 97 26.229 5.969 -8.525 0.012 +ATOM 187 CA VAL A 98 30.389 7.561 -4.659 0.315 +ATOM 188 CB VAL A 98 31.105 7.252 -3.528 0.361 +ATOM 189 CA SER A 99 32.135 10.888 -5.042 0.644 +ATOM 190 CB SER A 99 31.704 11.395 -5.752 0.159 +ATOM 191 CA ALA A 100 34.837 13.725 -4.523 0.411 +ATOM 192 CB ALA A 100 35.189 13.852 -4.783 0.878 +ATOM 193 CA LYS A 101 35.362 17.459 -4.299 0.286 +ATOM 194 CB LYS A 101 33.297 18.104 -5.555 0.064 +ATOM 195 CA ASP A 102 36.485 21.209 -4.926 0.331 +ATOM 196 CB ASP A 102 36.945 22.615 -5.336 2.121 +ATOM 197 CA LYS A 103 35.439 23.416 -2.124 0.076 +ATOM 198 CB LYS A 103 33.898 22.153 -1.006 0.192 +ATOM 199 CA ASN A 104 38.863 24.020 -3.477 0.141 +ATOM 200 CB ASN A 104 40.605 24.580 -3.295 0.035 +ATOM 201 CA SER A 105 40.473 22.727 -6.746 0.140 +ATOM 202 CB SER A 105 41.008 22.164 -7.192 0.020 +ATOM 203 CA GLY A 106 37.301 21.354 -8.351 0.070 +ATOM 204 CA LYS A 107 38.631 17.735 -8.503 0.010 +ATOM 205 CB LYS A 107 41.118 18.030 -9.155 0.017 +ATOM 206 CA GLU A 108 36.092 14.955 -8.330 0.086 +ATOM 207 CB GLU A 108 33.844 14.552 -8.481 0.031 +ATOM 208 CA GLN A 109 36.688 11.239 -8.241 0.098 +ATOM 209 CB GLN A 109 38.539 10.740 -9.074 0.014 +ATOM 210 CA LYS A 110 34.169 8.538 -8.910 0.010 +ATOM 211 CB LYS A 110 31.754 9.544 -9.613 0.005 +ATOM 212 CA ILE A 111 33.438 4.953 -7.683 0.053 +ATOM 213 CB ILE A 111 33.987 3.998 -6.287 0.047 +ATOM 214 CA THR A 112 30.375 3.086 -8.759 0.005 +ATOM 215 CB THR A 112 29.621 3.434 -9.865 0.027 +ATOM 216 CA ILE A 113 29.050 -0.273 -7.253 0.011 +ATOM 217 CB ILE A 113 29.820 -0.073 -5.661 0.066 +ATOM 218 CA LYS A 114 26.646 -2.742 -8.657 0.024 +ATOM 219 CB LYS A 114 27.880 -4.655 -10.028 0.031 +ATOM 220 CA ALA A 115 23.612 -3.463 -6.366 0.034 +ATOM 221 CB ALA A 115 22.968 -3.317 -6.730 0.007 +ATOM 222 CA SER A 116 24.685 -7.062 -6.269 0.021 +ATOM 223 CB SER A 116 24.992 -7.500 -7.355 0.001 +ATOM 224 CA SER A 117 27.910 -6.137 -4.563 0.033 +ATOM 225 CB SER A 117 28.572 -5.467 -5.249 0.003 +ATOM 226 CA GLY A 118 28.366 -6.289 -0.828 0.012 +ATOM 227 CA LEU A 119 27.367 -8.989 1.654 0.011 +ATOM 228 CB LEU A 119 28.243 -8.771 3.347 0.035 +ATOM 229 CA ASN A 120 24.819 -11.725 0.897 0.152 +ATOM 230 CB ASN A 120 25.436 -13.453 1.023 0.010 +ATOM 231 CA GLU A 121 21.608 -12.154 2.868 0.075 +ATOM 232 CB GLU A 121 20.448 -12.796 2.377 0.007 +ATOM 233 CA ASP A 122 23.202 -14.753 5.154 0.115 +ATOM 234 CB ASP A 122 22.691 -16.463 4.751 0.010 +ATOM 235 CA GLU A 123 26.349 -12.559 5.654 0.076 +ATOM 236 CB GLU A 123 27.725 -12.930 3.660 0.018 +ATOM 237 CA ILE A 124 24.228 -9.507 6.462 0.171 +ATOM 238 CB ILE A 124 22.925 -9.281 5.199 0.044 +ATOM 239 CA GLN A 125 22.535 -11.638 9.013 0.141 +ATOM 240 CB GLN A 125 21.691 -12.881 8.951 0.007 +ATOM 241 CA LYS A 126 26.041 -12.263 10.520 0.141 +ATOM 242 CB LYS A 126 28.504 -13.455 10.256 0.013 +ATOM 243 CA MET A 127 27.191 -8.645 10.390 0.078 +ATOM 244 CB MET A 127 28.921 -8.892 10.076 0.032 +ATOM 245 CA VAL A 128 23.987 -8.134 12.709 0.251 +ATOM 246 CB VAL A 128 22.637 -7.868 12.349 0.087 +ATOM 247 CA ARG A 129 24.740 -11.289 14.646 0.111 +ATOM 248 CB ARG A 129 23.976 -14.009 13.097 0.031 +ATOM 249 CA ASP A 130 28.373 -10.160 15.215 0.047 +ATOM 250 CB ASP A 130 29.416 -11.335 14.373 0.026 +ATOM 251 CA ALA A 131 27.879 -6.443 15.759 0.120 +ATOM 252 CB ALA A 131 27.524 -6.071 15.293 0.014 +ATOM 253 CA GLU A 132 25.518 -7.149 18.679 0.079 +ATOM 254 CB GLU A 132 24.207 -7.704 18.537 0.011 +ATOM 255 CA ALA A 133 27.969 -9.739 19.890 0.029 +ATOM 256 CB ALA A 133 28.082 -10.450 19.645 0.050 +ATOM 257 CA ASN A 134 30.897 -7.284 20.141 0.064 +ATOM 258 CB ASN A 134 31.791 -8.429 18.994 0.006 +ATOM 259 CA ALA A 135 28.899 -4.123 20.884 0.035 +ATOM 260 CB ALA A 135 28.257 -4.268 21.168 0.064 +ATOM 261 CA GLU A 136 30.828 -3.524 24.144 0.105 +ATOM 262 CB GLU A 136 31.025 -4.486 25.242 0.035 +ATOM 263 CA ALA A 137 33.993 -4.157 22.047 0.028 +ATOM 264 CB ALA A 137 34.334 -4.793 21.914 0.122 +ATOM 265 CA ASP A 138 33.108 -1.489 19.519 0.093 +ATOM 266 CB ASP A 138 32.568 -2.459 18.328 0.024 +ATOM 267 CA ARG A 139 32.244 0.652 22.480 0.031 +ATOM 268 CB ARG A 139 30.261 2.026 24.500 0.006 +ATOM 269 CA LYS A 140 35.833 0.177 23.609 0.067 +ATOM 270 CB LYS A 140 36.038 -0.728 25.868 0.001 +ATOM 271 CA PHE A 141 37.455 0.434 20.172 0.121 +ATOM 272 CB PHE A 141 38.027 0.852 17.836 0.014 +ATOM 273 CA GLU A 142 35.559 3.579 19.381 0.283 +ATOM 274 CB GLU A 142 34.158 3.913 19.512 0.003 +ATOM 275 CA GLU A 143 36.651 4.955 22.882 0.019 +ATOM 276 CB GLU A 143 36.125 4.350 25.238 0.006 +ATOM 277 CA LEU A 144 40.384 4.521 22.236 0.040 +ATOM 278 CB LEU A 144 41.672 3.108 21.935 0.076 +ATOM 279 CA VAL A 145 39.875 6.073 18.851 0.011 +ATOM 280 CB VAL A 145 39.677 5.541 17.600 0.010 +ATOM 281 CA GLN A 146 38.391 9.286 20.291 0.044 +ATOM 282 CB GLN A 146 36.640 10.564 21.059 0.009 +ATOM 283 CA THR A 147 40.913 9.481 23.104 0.302 +ATOM 284 CB THR A 147 41.428 8.632 24.202 0.037 +ATOM 285 CA ARG A 148 44.072 8.981 20.879 0.301 +ATOM 286 CB ARG A 148 44.170 7.576 19.214 0.003 +ATOM 287 CA ASN A 149 42.353 11.193 18.140 0.096 +ATOM 288 CB ASN A 149 41.595 10.545 16.803 0.015 +ATOM 289 CA GLN A 150 42.042 14.129 20.627 0.052 +ATOM 290 CB GLN A 150 40.266 13.667 22.206 0.007 +ATOM 291 CA GLY A 151 45.755 13.895 21.613 0.053 +ATOM 292 CA ASP A 152 46.815 13.766 17.989 0.028 +ATOM 293 CB ASP A 152 46.947 13.306 16.283 0.015 +ATOM 294 CA HIS A 153 45.143 17.183 18.075 0.033 +ATOM 295 CB HIS A 153 43.778 18.855 18.399 0.043 +ATOM 296 CA LEU A 154 47.063 17.949 21.286 0.004 +ATOM 297 CB LEU A 154 46.669 17.839 23.203 0.007 +ATOM 298 CA LEU A 155 50.325 16.841 19.658 0.065 +ATOM 299 CB LEU A 155 51.555 15.462 19.242 0.031 +ATOM 300 CA HIS A 156 49.769 18.738 16.377 0.066 +ATOM 301 CB HIS A 156 49.334 18.845 14.195 0.047 +ATOM 302 CA SER A 157 48.438 21.883 18.128 0.052 +ATOM 303 CB SER A 157 47.288 21.945 18.346 0.018 +ATOM 304 CA THR A 158 51.092 21.771 20.769 0.074 +ATOM 305 CB THR A 158 51.417 22.249 21.831 0.008 +ATOM 306 CA ARG A 159 53.896 21.175 18.283 0.312 +ATOM 307 CB ARG A 159 55.040 18.147 17.934 0.072 +ATOM 308 CA LYS A 160 53.016 24.225 16.183 0.162 +ATOM 309 CB LYS A 160 51.566 24.522 15.748 0.050 +ATOM 310 CA GLN A 161 52.003 26.396 19.367 0.119 +ATOM 311 CB GLN A 161 49.824 26.089 20.285 0.011 +ATOM 312 CA VAL A 162 55.446 26.395 20.808 0.264 +ATOM 313 CB VAL A 162 56.176 25.051 21.085 0.010 +ATOM 314 CA GLU A 163 57.024 27.101 17.556 0.797 +ATOM 315 CB GLU A 163 56.837 26.794 16.134 0.005 +ATOM 316 CA GLU A 164 55.098 30.295 17.237 0.140 +ATOM 317 CB GLU A 164 53.565 30.429 16.962 0.094 +ATOM 318 CA ALA A 165 55.759 31.397 20.844 0.027 +ATOM 319 CB ALA A 165 55.576 30.798 21.217 0.031 +ATOM 320 CA GLY A 166 59.500 30.886 20.059 0.015 +ATOM 321 CA ASP A 167 61.444 33.128 22.445 0.059 +ATOM 322 CB ASP A 167 62.838 33.645 21.609 0.057 +ATOM 323 CA LYS A 168 58.096 33.920 24.061 0.042 +ATOM 324 CB LYS A 168 56.206 35.251 22.683 0.038 +ATOM 325 CA LEU A 169 58.258 30.615 25.886 0.002 +ATOM 326 CB LEU A 169 57.725 28.825 25.530 0.042 +ATOM 327 CA PRO A 170 60.434 30.055 29.016 0.009 +ATOM 328 CB PRO A 170 59.320 30.634 29.524 0.018 +ATOM 329 CA ALA A 171 63.233 27.505 28.709 0.030 +ATOM 330 CB ALA A 171 63.967 27.641 28.902 0.001 +ATOM 331 CA ASP A 172 61.895 25.635 31.762 0.028 +ATOM 332 CB ASP A 172 62.560 26.383 33.248 0.009 +ATOM 333 CA ASP A 173 58.450 25.609 30.085 0.016 +ATOM 334 CB ASP A 173 57.679 26.943 30.835 0.044 +ATOM 335 CA LYS A 174 59.972 24.603 26.758 0.011 +ATOM 336 CB LYS A 174 60.935 24.723 24.352 0.009 +ATOM 337 CA THR A 175 61.788 21.543 28.240 0.015 +ATOM 338 CB THR A 175 62.966 21.655 28.892 0.004 +ATOM 339 CA ALA A 176 58.753 20.043 29.997 0.049 +ATOM 340 CB ALA A 176 58.690 20.376 30.735 0.019 +ATOM 341 CA ILE A 177 56.540 20.321 26.921 0.097 +ATOM 342 CB ILE A 177 56.114 21.633 27.706 0.344 +ATOM 343 CA GLU A 178 59.138 18.914 24.577 0.104 +ATOM 344 CB GLU A 178 60.165 20.450 23.065 0.039 +ATOM 345 CA SER A 179 59.474 15.927 26.924 0.006 +ATOM 346 CB SER A 179 60.254 16.122 27.777 0.045 +ATOM 347 CA ALA A 180 55.703 15.709 27.304 0.001 +ATOM 348 CB ALA A 180 55.231 15.956 27.783 0.028 +ATOM 349 CA LEU A 181 55.235 15.876 23.524 0.011 +ATOM 350 CB LEU A 181 54.856 17.676 22.750 0.007 +ATOM 351 CA THR A 182 57.718 13.082 22.916 0.002 +ATOM 352 CB THR A 182 59.096 13.033 22.914 0.002 +ATOM 353 CA ALA A 183 55.997 10.883 25.495 0.010 +ATOM 354 CB ALA A 183 55.956 11.038 26.214 0.011 +ATOM 355 CA LEU A 184 52.627 11.710 23.971 0.040 +ATOM 356 CB LEU A 184 51.053 12.840 23.695 0.026 +ATOM 357 CA GLU A 185 53.901 10.763 20.514 0.026 +ATOM 358 CB GLU A 185 55.121 11.425 18.594 0.022 +ATOM 359 CA THR A 186 55.090 7.383 21.787 0.002 +ATOM 360 CB THR A 186 56.209 7.081 22.505 0.021 +ATOM 361 CA ALA A 187 51.821 6.845 23.643 0.019 +ATOM 362 CB ALA A 187 51.533 7.168 24.231 0.034 +ATOM 363 CA LEU A 188 49.908 7.550 20.444 0.003 +ATOM 364 CB LEU A 188 49.307 9.403 20.175 0.016 +ATOM 365 CA LYS A 189 51.831 4.705 18.819 0.003 +ATOM 366 CB LYS A 189 54.069 5.571 17.721 0.018 +ATOM 367 CA GLY A 190 50.204 2.128 21.015 0.015 +ATOM 368 CA GLU A 191 46.912 0.736 22.296 0.020 +ATOM 369 CB GLU A 191 46.419 -0.181 20.362 0.010 +ATOM 370 CA ASP A 192 46.645 1.695 25.952 0.034 +ATOM 371 CB ASP A 192 47.483 1.562 27.515 0.001 +ATOM 372 CA LYS A 193 44.020 4.509 26.346 0.044 +ATOM 373 CB LYS A 193 41.329 4.996 26.890 0.012 +ATOM 374 CA ALA A 194 45.008 5.102 29.926 0.016 +ATOM 375 CB ALA A 194 45.050 4.593 30.500 0.003 +ATOM 376 CA ALA A 195 48.592 5.668 28.717 0.010 +ATOM 377 CB ALA A 195 49.104 5.192 28.454 0.006 +ATOM 378 CA ILE A 196 47.456 8.119 26.073 0.036 +ATOM 379 CB ILE A 196 46.956 7.245 24.621 0.022 +ATOM 380 CA GLU A 197 45.277 9.783 28.666 0.059 +ATOM 381 CB GLU A 197 43.043 8.819 29.066 0.041 +ATOM 382 CA ALA A 198 48.113 9.844 31.189 0.045 +ATOM 383 CB ALA A 198 48.596 9.377 31.284 0.095 +ATOM 384 CA LYS A 199 50.580 11.746 29.070 0.023 +ATOM 385 CB LYS A 199 52.231 10.122 28.509 0.092 +ATOM 386 CA MET A 200 47.744 13.863 27.696 0.035 +ATOM 387 CB MET A 200 46.057 13.542 26.277 0.055 +ATOM 388 CA GLN A 201 47.404 14.969 31.276 0.128 +ATOM 389 CB GLN A 201 46.732 14.085 33.313 0.021 +ATOM 390 CA GLU A 202 51.230 15.349 31.492 0.010 +ATOM 391 CB GLU A 202 53.442 14.596 31.466 0.024 +ATOM 392 CA LEU A 203 51.124 17.880 28.644 0.009 +ATOM 393 CB LEU A 203 50.991 17.398 26.815 0.024 +ATOM 394 CA ALA A 204 48.139 19.649 30.277 0.026 +ATOM 395 CB ALA A 204 47.445 19.435 30.338 0.033 +ATOM 396 CA GLN A 205 50.036 19.733 33.570 0.040 +ATOM 397 CB GLN A 205 49.548 17.907 35.017 0.052 +ATOM 398 CA VAL A 206 53.029 21.530 32.006 0.016 +ATOM 399 CB VAL A 206 53.878 20.501 31.776 0.015 +ATOM 400 CA SER A 207 51.496 23.674 29.220 0.019 +ATOM 401 CB SER A 207 51.440 22.982 28.336 0.093 +ATOM 402 CA GLN A 208 50.241 26.427 31.452 0.017 +ATOM 403 CB GLN A 208 49.149 26.828 33.531 0.016 +ATOM 404 CA LYS A 209 52.490 29.163 30.128 0.007 +ATOM 405 CB LYS A 209 53.872 31.203 30.203 0.002 +ATOM 406 CA LEU A 210 52.228 28.147 26.488 0.009 +ATOM 407 CB LEU A 210 52.122 27.443 24.732 0.099 +ATOM 408 CA MET A 211 48.430 28.187 26.600 0.052 +ATOM 409 CB MET A 211 47.959 26.258 26.294 0.007 +ATOM 410 CA GLU A 212 48.754 31.647 28.099 0.018 +ATOM 411 CB GLU A 212 50.147 33.200 29.361 0.003 +ATOM 412 CA ILE A 213 50.972 32.854 25.231 0.004 +ATOM 413 CB ILE A 213 52.789 32.733 25.369 0.019 +ATOM 414 CA ALA A 214 49.118 30.896 22.562 0.007 +ATOM 415 CB ALA A 214 49.071 30.151 22.469 0.044 +ATOM 416 CA GLN A 215 45.864 32.449 23.788 0.000 +ATOM 417 CB GLN A 215 44.464 33.487 25.271 0.003 +TER +ATOM 418 CA ASN B 1 35.772 17.521 11.720 0.002 +ATOM 419 CB ASN B 1 35.764 19.165 12.192 0.013 +ATOM 420 CA ARG B 2 36.607 13.957 10.847 0.015 +ATOM 421 CB ARG B 2 35.637 11.760 12.769 0.007 +ATOM 422 CA LEU B 3 39.869 13.173 9.064 0.152 +ATOM 423 CB LEU B 3 40.893 14.357 10.049 0.004 +ATOM 424 CA LEU B 4 40.229 9.799 7.539 0.226 +ATOM 425 CB LEU B 4 38.773 9.586 8.570 2.493 +ATOM 426 CA LEU B 5 43.460 9.239 5.777 0.316 +ATOM 427 CB LEU B 5 44.503 8.123 7.120 0.035 +ATOM 428 CA THR B 6 46.116 8.823 2.983 0.205 +ATOM 429 CB THR B 6 47.129 9.735 2.258 0.280 +ATOM 430 CA GLY B 7 47.055 5.521 1.113 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.00 ENERGY 3.21517E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLY 151 1 16 +HELIX 3 H3 ASP 152 VAL 162 1 10 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 SER 46 HIS 51 0 +SHEET 2 B4 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B5 2 ILE 95 VAL 98 0 +SHEET 2 B5 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B6 2 SER 99 LYS 101 0 +SHEET 2 B6 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.606 0.393 -0.294 0.001 +ATOM 3 CA LEU A 2 3.446 -3.733 0.000 0.003 +ATOM 4 CB LEU A 2 2.722 -5.508 -0.802 0.005 +ATOM 5 CA LEU A 3 7.214 -3.768 0.358 0.002 +ATOM 6 CB LEU A 3 7.679 -4.412 -0.656 0.001 +ATOM 7 CA LEU A 4 10.089 -1.286 0.447 0.001 +ATOM 8 CB LEU A 4 9.687 0.079 1.952 0.004 +ATOM 9 CA ASP A 5 13.507 -1.326 -1.181 0.001 +ATOM 10 CB ASP A 5 13.242 -1.220 -2.923 0.005 +ATOM 11 CA VAL A 6 15.867 -0.857 1.775 0.000 +ATOM 12 CB VAL A 6 15.088 -1.228 2.859 0.003 +ATOM 13 CA THR A 7 19.573 -0.936 2.638 0.001 +ATOM 14 CB THR A 7 20.251 0.259 2.718 0.002 +ATOM 15 CA PRO A 8 20.101 -3.981 4.871 0.001 +ATOM 16 CB PRO A 8 20.688 -4.301 3.643 0.002 +ATOM 17 CA LEU A 9 23.415 -2.616 6.328 0.002 +ATOM 18 CB LEU A 9 24.447 -4.310 6.613 0.005 +ATOM 19 CA SER A 10 24.767 0.760 6.961 0.002 +ATOM 20 CB SER A 10 24.906 1.031 8.030 0.006 +ATOM 21 CA LEU A 11 26.799 2.152 4.024 0.006 +ATOM 22 CB LEU A 11 26.087 1.564 2.392 0.002 +ATOM 23 CA GLY A 12 30.450 3.987 5.011 0.005 +ATOM 24 CA ILE A 13 34.226 5.461 4.491 0.004 +ATOM 25 CB ILE A 13 33.439 6.614 5.558 0.002 +ATOM 26 CA GLU A 14 36.951 5.403 7.414 0.002 +ATOM 27 CB GLU A 14 38.882 3.626 7.213 0.001 +ATOM 28 CA THR A 15 38.697 6.370 10.298 0.001 +ATOM 29 CB THR A 15 38.283 6.785 10.962 0.007 +ATOM 30 CA MET A 16 42.272 8.223 11.118 0.003 +ATOM 31 CB MET A 16 42.620 10.042 11.830 0.002 +ATOM 32 CA GLY A 17 42.861 5.055 13.281 0.002 +ATOM 33 CA GLY A 18 40.378 2.752 11.622 0.004 +ATOM 34 CA VAL A 19 36.683 3.333 12.500 0.001 +ATOM 35 CB VAL A 19 36.176 4.444 13.192 0.003 +ATOM 36 CA MET A 20 33.909 3.444 9.690 0.003 +ATOM 37 CB MET A 20 31.934 2.431 8.806 0.003 +ATOM 38 CA THR A 21 31.668 6.320 10.431 0.001 +ATOM 39 CB THR A 21 30.879 7.142 10.636 0.003 +ATOM 40 CA THR A 22 28.345 5.957 8.274 0.001 +ATOM 41 CB THR A 22 27.334 5.269 8.974 0.001 +ATOM 42 CA LEU A 23 26.951 8.069 5.421 0.004 +ATOM 43 CB LEU A 23 28.474 8.852 4.606 0.003 +ATOM 44 CA ILE A 24 23.992 5.758 4.976 0.006 +ATOM 45 CB ILE A 24 23.480 5.937 3.235 0.006 +ATOM 46 CA ALA A 25 22.236 4.165 7.926 0.007 +ATOM 47 CB ALA A 25 21.938 4.602 8.384 0.007 +ATOM 48 CA LYS A 26 20.819 0.635 8.238 0.003 +ATOM 49 CB LYS A 26 20.443 -1.360 10.077 0.002 +ATOM 50 CA ASN A 27 17.252 0.018 6.904 0.000 +ATOM 51 CB ASN A 27 16.953 -1.204 8.177 0.000 +ATOM 52 CA THR A 28 17.391 3.135 4.837 0.001 +ATOM 53 CB THR A 28 18.199 4.267 4.975 0.003 +ATOM 54 CA THR A 29 14.841 3.265 2.048 0.004 +ATOM 55 CB THR A 29 13.607 3.601 2.280 0.002 +ATOM 56 CA ILE A 30 16.377 3.606 -1.562 0.003 +ATOM 57 CB ILE A 30 17.450 2.301 -1.954 0.003 +ATOM 58 CA PRO A 31 16.693 6.485 -3.650 0.005 +ATOM 59 CB PRO A 31 15.727 6.353 -4.442 0.011 +ATOM 60 CA THR A 32 19.052 8.140 -1.209 0.002 +ATOM 61 CB THR A 32 19.181 7.531 -0.048 0.006 +ATOM 62 CA LYS A 33 21.459 10.992 -1.358 0.001 +ATOM 63 CB LYS A 33 22.369 12.664 -3.284 0.011 +ATOM 64 CA HIS A 34 23.575 11.608 1.857 0.004 +ATOM 65 CB HIS A 34 22.098 10.581 3.157 0.002 +ATOM 66 CA SER A 35 26.572 13.852 2.442 0.003 +ATOM 67 CB SER A 35 26.455 14.339 1.526 0.010 +ATOM 68 CA GLN A 36 29.497 14.603 4.592 0.003 +ATOM 69 CB GLN A 36 29.837 13.746 6.773 0.005 +ATOM 70 CA VAL A 37 32.358 16.667 5.499 0.002 +ATOM 71 CB VAL A 37 32.617 17.749 5.081 0.003 +ATOM 72 CA PHE A 38 35.715 15.325 6.806 0.006 +ATOM 73 CB PHE A 38 34.421 13.560 5.703 0.001 +ATOM 74 CA SER A 39 39.098 16.454 5.963 0.005 +ATOM 75 CB SER A 39 39.597 17.401 5.939 0.002 +ATOM 76 CA THR A 40 42.820 15.623 5.560 0.000 +ATOM 77 CB THR A 40 43.858 16.214 4.926 0.005 +ATOM 78 CA ALA A 41 44.780 14.152 8.431 0.001 +ATOM 79 CB ALA A 41 44.766 13.499 8.497 0.007 +ATOM 80 CA GLU A 42 48.221 15.606 7.967 0.003 +ATOM 81 CB GLU A 42 49.086 14.685 7.379 0.000 +ATOM 82 CA ASP A 43 49.956 18.801 6.751 0.004 +ATOM 83 CB ASP A 43 50.228 19.674 8.293 0.006 +ATOM 84 CA ASN A 44 50.438 18.773 3.046 0.003 +ATOM 85 CB ASN A 44 51.794 19.312 2.193 0.002 +ATOM 86 CA GLN A 45 48.670 15.453 2.696 0.001 +ATOM 87 CB GLN A 45 47.339 13.850 3.693 0.003 +ATOM 88 CA SER A 46 48.481 15.732 -1.043 0.002 +ATOM 89 CB SER A 46 49.065 15.518 -1.801 0.009 +ATOM 90 CA ALA A 47 46.160 13.073 -1.932 0.003 +ATOM 91 CB ALA A 47 46.757 13.295 -2.488 0.007 +ATOM 92 CA VAL A 48 45.235 9.459 -1.855 0.003 +ATOM 93 CB VAL A 48 44.227 10.265 -0.708 0.003 +ATOM 94 CA SER A 49 42.340 8.195 -0.280 0.002 +ATOM 95 CB SER A 49 42.639 7.016 0.320 0.004 +ATOM 96 CA ILE A 50 39.228 6.482 0.408 0.003 +ATOM 97 CB ILE A 50 38.061 7.377 -0.331 0.000 +ATOM 98 CA HIS A 51 37.585 2.796 1.091 0.001 +ATOM 99 CB HIS A 51 38.269 0.956 2.524 0.002 +ATOM 100 CA VAL A 52 34.034 1.780 0.921 0.000 +ATOM 101 CB VAL A 52 33.214 2.456 0.309 0.001 +ATOM 102 CA LEU A 53 32.623 -0.536 3.613 0.002 +ATOM 103 CB LEU A 53 34.011 -0.789 5.008 0.005 +ATOM 104 CA GLN A 54 29.078 -1.800 4.148 0.000 +ATOM 105 CB GLN A 54 27.636 -3.427 3.061 0.002 +ATOM 106 CA GLY A 55 28.002 -2.000 7.673 0.001 +ATOM 107 CA GLU A 56 27.694 -2.444 11.345 0.002 +ATOM 108 CB GLU A 56 25.490 -2.220 11.165 0.000 +ATOM 109 CA ARG A 57 31.057 -2.618 12.976 0.002 +ATOM 110 CB ARG A 57 31.922 -5.289 14.234 0.000 +ATOM 111 CA LYS A 58 32.873 0.378 14.347 0.004 +ATOM 112 CB LYS A 58 31.015 0.832 15.759 0.001 +ATOM 113 CA ARG A 59 36.261 -1.139 13.454 0.002 +ATOM 114 CB ARG A 59 38.580 -2.645 15.114 0.002 +ATOM 115 CA ALA A 60 36.533 -0.508 9.673 0.001 +ATOM 116 CB ALA A 60 37.051 -0.047 9.365 0.004 +ATOM 117 CA ALA A 61 38.439 -3.725 9.138 0.001 +ATOM 118 CB ALA A 61 39.011 -3.825 9.572 0.005 +ATOM 119 CA ASP A 62 35.481 -5.608 10.630 0.003 +ATOM 120 CB ASP A 62 35.952 -5.765 12.310 0.004 +ATOM 121 CA ASN A 63 33.134 -4.396 7.855 0.001 +ATOM 122 CB ASN A 63 32.460 -3.045 8.721 0.002 +ATOM 123 CA LYS A 64 32.733 -5.449 4.197 0.002 +ATOM 124 CB LYS A 64 32.171 -6.846 2.188 0.002 +ATOM 125 CA SER A 65 35.058 -3.480 1.966 0.002 +ATOM 126 CB SER A 65 36.177 -3.364 1.710 0.004 +ATOM 127 CA LEU A 66 33.145 -2.542 -1.155 0.001 +ATOM 128 CB LEU A 66 31.307 -2.639 -0.555 0.001 +ATOM 129 CA GLY A 67 36.277 -1.041 -2.541 0.008 +ATOM 130 CA GLN A 68 38.708 1.745 -2.937 0.003 +ATOM 131 CB GLN A 68 40.603 1.639 -1.536 0.002 +ATOM 132 CA PHE A 69 39.427 5.207 -4.206 0.001 +ATOM 133 CB PHE A 69 37.520 6.544 -4.986 0.000 +ATOM 134 CA ASN A 70 41.784 8.181 -4.555 0.000 +ATOM 135 CB ASN A 70 43.299 7.320 -4.091 0.002 +ATOM 136 CA LEU A 71 40.911 11.712 -5.628 0.003 +ATOM 137 CB LEU A 71 40.041 13.473 -5.057 0.007 +ATOM 138 CA ASP A 72 44.308 13.579 -5.654 0.003 +ATOM 139 CB ASP A 72 45.283 13.059 -7.086 0.001 +ATOM 140 CA GLY A 73 45.671 17.140 -6.334 0.003 +ATOM 141 CA ILE A 74 45.166 18.496 -2.959 0.005 +ATOM 142 CB ILE A 74 46.017 18.460 -1.398 0.002 +ATOM 143 CA ASN A 75 46.748 22.074 -2.584 0.004 +ATOM 144 CB ASN A 75 46.189 22.933 -4.065 0.001 +ATOM 145 CA PRO A 76 49.182 22.469 0.304 0.002 +ATOM 146 CB PRO A 76 49.872 23.015 -0.740 0.002 +ATOM 147 CA ALA A 77 47.206 23.174 3.413 0.010 +ATOM 148 CB ALA A 77 46.538 23.255 3.243 0.001 +ATOM 149 CA PRO A 78 47.281 22.656 7.157 0.004 +ATOM 150 CB PRO A 78 47.133 23.868 7.236 0.001 +ATOM 151 CA ARG A 79 45.698 19.659 8.727 0.001 +ATOM 152 CB ARG A 79 45.593 17.855 11.423 0.000 +ATOM 153 CA GLY A 80 41.913 19.640 8.815 0.003 +ATOM 154 CA MET A 81 41.525 22.623 6.534 0.008 +ATOM 155 CB MET A 81 42.325 24.407 7.076 0.003 +ATOM 156 CA PRO A 82 40.536 20.830 3.088 0.001 +ATOM 157 CB PRO A 82 41.702 20.720 3.116 0.000 +ATOM 158 CA GLN A 83 37.108 19.959 3.062 0.003 +ATOM 159 CB GLN A 83 36.300 22.100 2.682 0.005 +ATOM 160 CA ILE A 84 36.505 17.958 -0.290 0.001 +ATOM 161 CB ILE A 84 37.611 16.615 -0.209 0.003 +ATOM 162 CA GLU A 85 32.875 16.396 -0.793 0.002 +ATOM 163 CB GLU A 85 30.747 17.483 -1.029 0.006 +ATOM 164 CA VAL A 86 30.574 13.816 -0.077 0.001 +ATOM 165 CB VAL A 86 31.026 12.539 -0.615 0.002 +ATOM 166 CA THR A 87 27.698 12.009 -1.454 0.001 +ATOM 167 CB THR A 87 27.208 12.822 -2.080 0.001 +ATOM 168 CA PHE A 88 26.694 8.375 -1.010 0.002 +ATOM 169 CB PHE A 88 28.335 6.962 0.310 0.002 +ATOM 170 CA ASP A 89 24.145 8.204 -3.796 0.006 +ATOM 171 CB ASP A 89 23.421 8.925 -5.080 0.004 +ATOM 172 CA ILE A 90 21.953 5.048 -4.169 0.003 +ATOM 173 CB ILE A 90 22.096 3.909 -2.867 0.006 +ATOM 174 CA ASP A 91 19.602 5.281 -7.121 0.002 +ATOM 175 CB ASP A 91 20.417 4.545 -8.602 0.003 +ATOM 176 CA ALA A 92 16.398 3.374 -7.863 0.003 +ATOM 177 CB ALA A 92 15.834 3.648 -8.314 0.008 +ATOM 178 CA ASP A 93 18.183 0.512 -9.641 0.002 +ATOM 179 CB ASP A 93 18.320 0.951 -11.416 0.005 +ATOM 180 CA GLY A 94 20.096 -0.044 -6.392 0.003 +ATOM 181 CA ILE A 95 23.343 1.430 -7.716 0.001 +ATOM 182 CB ILE A 95 23.667 1.172 -9.449 0.003 +ATOM 183 CA LEU A 96 25.713 2.891 -5.118 0.001 +ATOM 184 CB LEU A 96 26.567 3.097 -3.350 0.003 +ATOM 185 CA HIS A 97 27.522 6.077 -6.525 0.001 +ATOM 186 CB HIS A 97 26.195 5.977 -8.545 0.006 +ATOM 187 CA VAL A 98 30.330 7.576 -4.707 0.001 +ATOM 188 CB VAL A 98 31.077 7.244 -3.605 0.001 +ATOM 189 CA SER A 99 32.177 11.004 -5.035 0.003 +ATOM 190 CB SER A 99 31.691 11.425 -5.777 0.004 +ATOM 191 CA ALA A 100 34.711 13.782 -4.626 0.003 +ATOM 192 CB ALA A 100 35.207 13.903 -4.902 0.001 +ATOM 193 CA LYS A 101 35.304 17.506 -4.341 0.002 +ATOM 194 CB LYS A 101 33.236 18.134 -5.611 0.003 +ATOM 195 CA ASP A 102 36.386 21.115 -5.037 0.002 +ATOM 196 CB ASP A 102 36.859 22.500 -5.366 0.002 +ATOM 197 CA LYS A 103 35.463 23.426 -2.169 0.004 +ATOM 198 CB LYS A 103 33.881 22.202 -1.091 0.001 +ATOM 199 CA ASN A 104 38.778 24.067 -3.535 0.004 +ATOM 200 CB ASN A 104 40.548 24.604 -3.369 0.003 +ATOM 201 CA SER A 105 40.426 22.745 -6.791 0.001 +ATOM 202 CB SER A 105 40.964 22.181 -7.263 0.003 +ATOM 203 CA GLY A 106 37.313 21.356 -8.486 0.002 +ATOM 204 CA LYS A 107 38.563 17.757 -8.542 0.005 +ATOM 205 CB LYS A 107 41.087 18.040 -9.215 0.002 +ATOM 206 CA GLU A 108 36.063 14.960 -8.397 0.003 +ATOM 207 CB GLU A 108 33.788 14.551 -8.537 0.001 +ATOM 208 CA GLN A 109 36.673 11.228 -8.293 0.005 +ATOM 209 CB GLN A 109 38.489 10.745 -9.109 0.003 +ATOM 210 CA LYS A 110 34.124 8.520 -8.960 0.007 +ATOM 211 CB LYS A 110 31.707 9.543 -9.651 0.002 +ATOM 212 CA ILE A 111 33.409 4.996 -7.698 0.003 +ATOM 213 CB ILE A 111 33.929 3.999 -6.306 0.000 +ATOM 214 CA THR A 112 30.328 3.092 -8.789 0.003 +ATOM 215 CB THR A 112 29.570 3.439 -9.895 0.013 +ATOM 216 CA ILE A 113 29.021 -0.264 -7.255 0.001 +ATOM 217 CB ILE A 113 29.789 -0.044 -5.650 0.001 +ATOM 218 CA LYS A 114 26.572 -2.733 -8.666 0.004 +ATOM 219 CB LYS A 114 27.839 -4.666 -10.033 0.002 +ATOM 220 CA ALA A 115 23.577 -3.459 -6.342 0.018 +ATOM 221 CB ALA A 115 22.923 -3.300 -6.728 0.009 +ATOM 222 CA SER A 116 24.627 -7.066 -6.259 0.011 +ATOM 223 CB SER A 116 24.951 -7.493 -7.338 0.007 +ATOM 224 CA SER A 117 27.877 -6.122 -4.579 0.002 +ATOM 225 CB SER A 117 28.533 -5.452 -5.247 0.002 +ATOM 226 CA GLY A 118 28.333 -6.236 -0.811 0.003 +ATOM 227 CA LEU A 119 27.324 -8.963 1.670 0.003 +ATOM 228 CB LEU A 119 28.207 -8.732 3.381 0.006 +ATOM 229 CA ASN A 120 24.766 -11.703 0.933 0.012 +ATOM 230 CB ASN A 120 25.394 -13.427 1.058 0.009 +ATOM 231 CA GLU A 121 21.543 -12.142 2.872 0.004 +ATOM 232 CB GLU A 121 20.391 -12.766 2.397 0.005 +ATOM 233 CA ASP A 122 23.172 -14.677 5.179 0.003 +ATOM 234 CB ASP A 122 22.649 -16.411 4.784 0.003 +ATOM 235 CA GLU A 123 26.310 -12.509 5.726 0.002 +ATOM 236 CB GLU A 123 27.693 -12.893 3.691 0.001 +ATOM 237 CA ILE A 124 24.164 -9.476 6.473 0.000 +ATOM 238 CB ILE A 124 22.896 -9.235 5.232 0.001 +ATOM 239 CA GLN A 125 22.525 -11.609 8.993 0.001 +ATOM 240 CB GLN A 125 21.652 -12.835 8.979 0.001 +ATOM 241 CA LYS A 126 25.954 -12.201 10.540 0.001 +ATOM 242 CB LYS A 126 28.450 -13.397 10.283 0.002 +ATOM 243 CA MET A 127 27.192 -8.580 10.342 0.000 +ATOM 244 CB MET A 127 28.899 -8.832 10.093 0.002 +ATOM 245 CA VAL A 128 23.936 -8.054 12.777 0.004 +ATOM 246 CB VAL A 128 22.572 -7.801 12.376 0.003 +ATOM 247 CA ARG A 129 24.697 -11.190 14.693 0.003 +ATOM 248 CB ARG A 129 23.926 -13.957 13.125 0.000 +ATOM 249 CA ASP A 130 28.359 -10.078 15.243 0.001 +ATOM 250 CB ASP A 130 29.388 -11.271 14.398 0.010 +ATOM 251 CA ALA A 131 27.818 -6.356 15.785 0.001 +ATOM 252 CB ALA A 131 27.488 -6.004 15.304 0.000 +ATOM 253 CA GLU A 132 25.463 -7.109 18.665 0.004 +ATOM 254 CB GLU A 132 24.148 -7.631 18.545 0.002 +ATOM 255 CA ALA A 133 27.937 -9.632 19.901 0.001 +ATOM 256 CB ALA A 133 28.040 -10.345 19.666 0.003 +ATOM 257 CA ASN A 134 30.861 -7.202 20.154 0.002 +ATOM 258 CB ASN A 134 31.754 -8.348 19.010 0.005 +ATOM 259 CA ALA A 135 28.877 -4.012 20.921 0.002 +ATOM 260 CB ALA A 135 28.236 -4.181 21.163 0.027 +ATOM 261 CA GLU A 136 30.765 -3.457 24.121 0.004 +ATOM 262 CB GLU A 136 30.987 -4.410 25.256 0.000 +ATOM 263 CA ALA A 137 33.917 -4.058 22.058 0.005 +ATOM 264 CB ALA A 137 34.274 -4.676 21.924 0.006 +ATOM 265 CA ASP A 138 33.084 -1.392 19.509 0.002 +ATOM 266 CB ASP A 138 32.526 -2.386 18.311 0.004 +ATOM 267 CA ARG A 139 32.220 0.743 22.434 0.001 +ATOM 268 CB ARG A 139 30.221 2.126 24.479 0.004 +ATOM 269 CA LYS A 140 35.784 0.288 23.608 0.002 +ATOM 270 CB LYS A 140 35.999 -0.626 25.863 0.005 +ATOM 271 CA PHE A 141 37.424 0.524 20.193 0.003 +ATOM 272 CB PHE A 141 37.990 0.935 17.818 0.002 +ATOM 273 CA GLU A 142 35.479 3.620 19.347 0.001 +ATOM 274 CB GLU A 142 34.104 4.004 19.497 0.002 +ATOM 275 CA GLU A 143 36.599 5.037 22.824 0.004 +ATOM 276 CB GLU A 143 36.078 4.446 25.219 0.002 +ATOM 277 CA LEU A 144 40.356 4.640 22.244 0.006 +ATOM 278 CB LEU A 144 41.655 3.191 21.922 0.002 +ATOM 279 CA VAL A 145 39.838 6.152 18.820 0.005 +ATOM 280 CB VAL A 145 39.633 5.613 17.568 0.006 +ATOM 281 CA GLN A 146 38.352 9.369 20.247 0.003 +ATOM 282 CB GLN A 146 36.592 10.658 21.022 0.002 +ATOM 283 CA THR A 147 40.902 9.598 23.086 0.004 +ATOM 284 CB THR A 147 41.394 8.745 24.169 0.011 +ATOM 285 CA ARG A 148 44.017 8.956 20.856 0.000 +ATOM 286 CB ARG A 148 44.128 7.655 19.183 0.002 +ATOM 287 CA ASN A 149 42.307 11.298 18.102 0.003 +ATOM 288 CB ASN A 149 41.554 10.628 16.774 0.004 +ATOM 289 CA GLN A 150 41.998 14.229 20.549 0.008 +ATOM 290 CB GLN A 150 40.221 13.763 22.156 0.004 +ATOM 291 CA GLY A 151 45.725 14.002 21.577 0.001 +ATOM 292 CA ASP A 152 46.776 13.829 17.970 0.003 +ATOM 293 CB ASP A 152 46.908 13.371 16.233 0.000 +ATOM 294 CA HIS A 153 45.117 17.255 17.994 0.003 +ATOM 295 CB HIS A 153 43.726 18.950 18.334 0.004 +ATOM 296 CA LEU A 154 47.015 18.051 21.218 0.002 +ATOM 297 CB LEU A 154 46.626 17.936 23.150 0.007 +ATOM 298 CA LEU A 155 50.282 16.922 19.614 0.001 +ATOM 299 CB LEU A 155 51.525 15.532 19.192 0.003 +ATOM 300 CA HIS A 156 49.734 18.814 16.351 0.004 +ATOM 301 CB HIS A 156 49.290 18.910 14.115 0.003 +ATOM 302 CA SER A 157 48.383 21.982 18.064 0.003 +ATOM 303 CB SER A 157 47.254 22.033 18.281 0.003 +ATOM 304 CA THR A 158 51.034 21.857 20.713 0.002 +ATOM 305 CB THR A 158 51.375 22.336 21.758 0.004 +ATOM 306 CA ARG A 159 53.848 21.260 18.241 0.001 +ATOM 307 CB ARG A 159 55.006 18.205 17.882 0.002 +ATOM 308 CA LYS A 160 52.964 24.285 16.003 0.003 +ATOM 309 CB LYS A 160 51.529 24.610 15.664 0.001 +ATOM 310 CA GLN A 161 51.984 26.484 19.321 0.002 +ATOM 311 CB GLN A 161 49.782 26.175 20.210 0.003 +ATOM 312 CA VAL A 162 55.403 26.516 20.712 0.001 +ATOM 313 CB VAL A 162 56.130 25.150 21.008 0.002 +ATOM 314 CA GLU A 163 56.921 27.137 17.444 0.001 +ATOM 315 CB GLU A 163 56.797 26.870 16.044 0.003 +ATOM 316 CA GLU A 164 54.994 30.334 17.183 0.003 +ATOM 317 CB GLU A 164 53.543 30.511 16.871 0.006 +ATOM 318 CA ALA A 165 55.749 31.488 20.743 0.003 +ATOM 319 CB ALA A 165 55.540 30.896 21.113 0.005 +ATOM 320 CA GLY A 166 59.456 30.966 19.961 0.001 +ATOM 321 CA ASP A 167 61.391 33.203 22.351 0.000 +ATOM 322 CB ASP A 167 62.815 33.736 21.494 0.001 +ATOM 323 CA LYS A 168 58.081 34.025 23.987 0.003 +ATOM 324 CB LYS A 168 56.154 35.356 22.571 0.002 +ATOM 325 CA LEU A 169 58.223 30.707 25.782 0.000 +ATOM 326 CB LEU A 169 57.682 28.906 25.433 0.003 +ATOM 327 CA PRO A 170 60.384 30.168 28.942 0.005 +ATOM 328 CB PRO A 170 59.275 30.747 29.442 0.004 +ATOM 329 CA ALA A 171 63.206 27.600 28.618 0.000 +ATOM 330 CB ALA A 171 63.920 27.748 28.816 0.014 +ATOM 331 CA ASP A 172 61.846 25.748 31.664 0.002 +ATOM 332 CB ASP A 172 62.520 26.509 33.171 0.001 +ATOM 333 CA ASP A 173 58.409 25.709 30.000 0.005 +ATOM 334 CB ASP A 173 57.640 27.077 30.757 0.004 +ATOM 335 CA LYS A 174 59.931 24.701 26.706 0.002 +ATOM 336 CB LYS A 174 60.896 24.820 24.267 0.004 +ATOM 337 CA THR A 175 61.736 21.659 28.161 0.005 +ATOM 338 CB THR A 175 62.923 21.770 28.821 0.007 +ATOM 339 CA ALA A 176 58.717 20.138 29.925 0.002 +ATOM 340 CB ALA A 176 58.654 20.477 30.666 0.025 +ATOM 341 CA ILE A 177 56.531 20.432 26.885 0.001 +ATOM 342 CB ILE A 177 56.018 21.762 27.640 0.003 +ATOM 343 CA GLU A 178 59.096 18.975 24.525 0.004 +ATOM 344 CB GLU A 178 60.133 20.547 22.986 0.004 +ATOM 345 CA SER A 179 59.438 16.008 26.861 0.001 +ATOM 346 CB SER A 179 60.227 16.225 27.735 0.021 +ATOM 347 CA ALA A 180 55.662 15.829 27.248 0.004 +ATOM 348 CB ALA A 180 55.189 16.075 27.741 0.008 +ATOM 349 CA LEU A 181 55.193 15.960 23.469 0.001 +ATOM 350 CB LEU A 181 54.811 17.768 22.686 0.005 +ATOM 351 CA THR A 182 57.672 13.170 22.861 0.000 +ATOM 352 CB THR A 182 59.058 13.125 22.869 0.001 +ATOM 353 CA ALA A 183 55.961 10.982 25.459 0.004 +ATOM 354 CB ALA A 183 55.907 11.136 26.179 0.005 +ATOM 355 CA LEU A 184 52.588 11.807 23.943 0.001 +ATOM 356 CB LEU A 184 51.000 12.946 23.650 0.001 +ATOM 357 CA GLU A 185 53.839 10.839 20.492 0.003 +ATOM 358 CB GLU A 185 55.086 11.502 18.544 0.002 +ATOM 359 CA THR A 186 55.046 7.467 21.751 0.001 +ATOM 360 CB THR A 186 56.180 7.168 22.480 0.005 +ATOM 361 CA ALA A 187 51.779 6.947 23.630 0.000 +ATOM 362 CB ALA A 187 51.494 7.278 24.215 0.012 +ATOM 363 CA LEU A 188 49.870 7.635 20.425 0.002 +ATOM 364 CB LEU A 188 49.263 9.499 20.142 0.001 +ATOM 365 CA LYS A 189 51.779 4.791 18.781 0.001 +ATOM 366 CB LYS A 189 54.036 5.652 17.688 0.001 +ATOM 367 CA GLY A 190 50.178 2.202 21.009 0.001 +ATOM 368 CA GLU A 191 46.856 0.817 22.291 0.003 +ATOM 369 CB GLU A 191 46.375 -0.091 20.361 0.007 +ATOM 370 CA ASP A 192 46.592 1.802 25.936 0.003 +ATOM 371 CB ASP A 192 47.438 1.666 27.501 0.003 +ATOM 372 CA LYS A 193 44.009 4.621 26.316 0.001 +ATOM 373 CB LYS A 193 41.289 5.104 26.876 0.001 +ATOM 374 CA ALA A 194 44.962 5.221 29.893 0.005 +ATOM 375 CB ALA A 194 45.005 4.704 30.478 0.009 +ATOM 376 CA ALA A 195 48.540 5.783 28.705 0.003 +ATOM 377 CB ALA A 195 49.056 5.295 28.429 0.022 +ATOM 378 CA ILE A 196 47.435 8.202 26.042 0.001 +ATOM 379 CB ILE A 196 46.914 7.333 24.581 0.004 +ATOM 380 CA GLU A 197 45.239 9.926 28.628 0.000 +ATOM 381 CB GLU A 197 42.985 8.933 29.036 0.003 +ATOM 382 CA ALA A 198 48.051 9.945 31.196 0.002 +ATOM 383 CB ALA A 198 48.563 9.466 31.264 0.004 +ATOM 384 CA LYS A 199 50.524 11.855 29.021 0.003 +ATOM 385 CB LYS A 199 52.178 10.241 28.452 0.001 +ATOM 386 CA MET A 200 47.741 13.967 27.665 0.002 +ATOM 387 CB MET A 200 46.027 13.639 26.243 0.006 +ATOM 388 CA GLN A 201 47.350 15.112 31.188 0.004 +ATOM 389 CB GLN A 201 46.678 14.213 33.267 0.002 +ATOM 390 CA GLU A 202 51.161 15.478 31.444 0.000 +ATOM 391 CB GLU A 202 53.413 14.709 31.417 0.000 +ATOM 392 CA LEU A 203 51.088 17.978 28.586 0.001 +ATOM 393 CB LEU A 203 50.956 17.495 26.747 0.000 +ATOM 394 CA ALA A 204 48.099 19.760 30.205 0.001 +ATOM 395 CB ALA A 204 47.394 19.534 30.271 0.012 +ATOM 396 CA GLN A 205 49.993 19.876 33.496 0.003 +ATOM 397 CB GLN A 205 49.499 18.021 34.972 0.005 +ATOM 398 CA VAL A 206 53.003 21.658 31.941 0.011 +ATOM 399 CB VAL A 206 53.843 20.609 31.707 0.007 +ATOM 400 CA SER A 207 51.456 23.789 29.145 0.002 +ATOM 401 CB SER A 207 51.393 23.071 28.240 0.008 +ATOM 402 CA GLN A 208 50.203 26.546 31.351 0.001 +ATOM 403 CB GLN A 208 49.100 26.955 33.455 0.004 +ATOM 404 CA LYS A 209 52.451 29.272 30.040 0.010 +ATOM 405 CB LYS A 209 53.832 31.321 30.106 0.003 +ATOM 406 CA LEU A 210 52.191 28.248 26.412 0.004 +ATOM 407 CB LEU A 210 52.109 27.536 24.659 0.008 +ATOM 408 CA MET A 211 48.374 28.281 26.510 0.005 +ATOM 409 CB MET A 211 47.910 26.357 26.209 0.001 +ATOM 410 CA GLU A 212 48.696 31.748 27.998 0.003 +ATOM 411 CB GLU A 212 50.105 33.315 29.260 0.001 +ATOM 412 CA ILE A 213 50.928 32.959 25.127 0.001 +ATOM 413 CB ILE A 213 52.750 32.841 25.278 0.004 +ATOM 414 CA ALA A 214 49.070 30.977 22.462 0.000 +ATOM 415 CB ALA A 214 49.022 30.225 22.383 0.008 +ATOM 416 CA GLN A 215 45.828 32.540 23.688 0.000 +ATOM 417 CB GLN A 215 44.421 33.589 25.173 0.002 +TER +ATOM 418 CA ASN B 1 35.734 17.575 11.658 0.006 +ATOM 419 CB ASN B 1 35.720 19.239 12.130 0.010 +ATOM 420 CA ARG B 2 36.556 14.027 10.800 0.002 +ATOM 421 CB ARG B 2 35.591 11.820 12.734 0.001 +ATOM 422 CA LEU B 3 39.848 13.221 9.038 0.002 +ATOM 423 CB LEU B 3 40.858 14.417 10.005 0.001 +ATOM 424 CA LEU B 4 40.171 9.880 7.408 0.000 +ATOM 425 CB LEU B 4 38.798 9.705 8.416 0.002 +ATOM 426 CA LEU B 5 43.379 9.261 5.770 0.006 +ATOM 427 CB LEU B 5 44.447 8.170 7.097 0.003 +ATOM 428 CA THR B 6 46.044 8.884 2.990 0.005 +ATOM 429 CB THR B 6 47.048 9.745 2.253 0.003 +ATOM 430 CA GLY B 7 47.014 5.602 1.099 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.10 ENERGY 2.82094E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLY 151 1 16 +HELIX 3 H3 ASP 152 VAL 162 1 10 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 SER 46 HIS 51 0 +SHEET 2 B4 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B5 2 ILE 95 VAL 98 0 +SHEET 2 B5 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B6 2 SER 99 LYS 101 0 +SHEET 2 B6 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.009 +ATOM 2 CB VAL A 1 2.598 0.392 -0.291 0.003 +ATOM 3 CA LEU A 2 3.432 -3.745 0.000 0.053 +ATOM 4 CB LEU A 2 2.714 -5.509 -0.799 0.005 +ATOM 5 CA LEU A 3 7.199 -3.755 0.397 0.088 +ATOM 6 CB LEU A 3 7.678 -4.421 -0.654 0.042 +ATOM 7 CA LEU A 4 10.073 -1.291 0.447 0.001 +ATOM 8 CB LEU A 4 9.675 0.077 1.951 0.009 +ATOM 9 CA ASP A 5 13.505 -1.332 -1.172 0.001 +ATOM 10 CB ASP A 5 13.237 -1.221 -2.912 0.007 +ATOM 11 CA VAL A 6 15.860 -0.857 1.778 0.001 +ATOM 12 CB VAL A 6 15.080 -1.229 2.860 0.002 +ATOM 13 CA THR A 7 19.561 -0.940 2.643 0.002 +ATOM 14 CB THR A 7 20.241 0.255 2.722 0.001 +ATOM 15 CA PRO A 8 20.097 -3.980 4.873 0.007 +ATOM 16 CB PRO A 8 20.677 -4.301 3.650 0.000 +ATOM 17 CA LEU A 9 23.404 -2.624 6.334 0.003 +ATOM 18 CB LEU A 9 24.442 -4.308 6.625 0.001 +ATOM 19 CA SER A 10 24.765 0.767 6.965 0.073 +ATOM 20 CB SER A 10 24.898 1.029 8.029 0.003 +ATOM 21 CA LEU A 11 26.806 2.162 4.041 0.004 +ATOM 22 CB LEU A 11 26.079 1.564 2.397 0.005 +ATOM 23 CA GLY A 12 30.427 3.979 5.005 0.039 +ATOM 24 CA ILE A 13 34.209 5.466 4.508 0.036 +ATOM 25 CB ILE A 13 33.429 6.618 5.559 0.006 +ATOM 26 CA GLU A 14 36.940 5.394 7.389 0.131 +ATOM 27 CB GLU A 14 38.870 3.629 7.210 0.025 +ATOM 28 CA THR A 15 38.728 6.385 10.308 0.036 +ATOM 29 CB THR A 15 38.284 6.801 10.982 0.165 +ATOM 30 CA MET A 16 42.242 8.211 11.117 0.048 +ATOM 31 CB MET A 16 42.610 10.046 11.824 0.005 +ATOM 32 CA GLY A 17 42.852 5.063 13.282 0.003 +ATOM 33 CA GLY A 18 40.364 2.758 11.625 0.008 +ATOM 34 CA VAL A 19 36.672 3.345 12.504 0.020 +ATOM 35 CB VAL A 19 36.161 4.446 13.192 0.011 +ATOM 36 CA MET A 20 33.909 3.425 9.688 0.021 +ATOM 37 CB MET A 20 31.934 2.426 8.810 0.024 +ATOM 38 CA THR A 21 31.662 6.328 10.438 0.014 +ATOM 39 CB THR A 21 30.858 7.149 10.638 0.079 +ATOM 40 CA THR A 22 28.343 5.960 8.278 0.007 +ATOM 41 CB THR A 22 27.326 5.275 8.976 0.001 +ATOM 42 CA LEU A 23 26.946 8.069 5.421 0.004 +ATOM 43 CB LEU A 23 28.464 8.848 4.608 0.002 +ATOM 44 CA ILE A 24 23.986 5.748 4.973 0.011 +ATOM 45 CB ILE A 24 23.466 5.931 3.237 0.005 +ATOM 46 CA ALA A 25 22.229 4.159 7.928 0.026 +ATOM 47 CB ALA A 25 21.928 4.600 8.382 0.003 +ATOM 48 CA LYS A 26 20.804 0.623 8.252 0.029 +ATOM 49 CB LYS A 26 20.433 -1.359 10.080 0.003 +ATOM 50 CA ASN A 27 17.245 0.017 6.914 0.004 +ATOM 51 CB ASN A 27 16.946 -1.202 8.184 0.000 +ATOM 52 CA THR A 28 17.388 3.135 4.840 0.015 +ATOM 53 CB THR A 28 18.195 4.267 4.974 0.002 +ATOM 54 CA THR A 29 14.836 3.263 2.040 0.025 +ATOM 55 CB THR A 29 13.594 3.603 2.279 0.008 +ATOM 56 CA ILE A 30 16.359 3.587 -1.535 0.020 +ATOM 57 CB ILE A 30 17.438 2.295 -1.945 0.014 +ATOM 58 CA PRO A 31 16.688 6.494 -3.656 0.026 +ATOM 59 CB PRO A 31 15.718 6.353 -4.436 0.009 +ATOM 60 CA THR A 32 19.034 8.139 -1.208 0.005 +ATOM 61 CB THR A 32 19.172 7.532 -0.045 0.004 +ATOM 62 CA LYS A 33 21.463 10.993 -1.358 0.003 +ATOM 63 CB LYS A 33 22.367 12.664 -3.279 0.019 +ATOM 64 CA HIS A 34 23.563 11.602 1.850 0.010 +ATOM 65 CB HIS A 34 22.091 10.582 3.149 0.005 +ATOM 66 CA SER A 35 26.568 13.840 2.444 0.018 +ATOM 67 CB SER A 35 26.454 14.333 1.516 0.011 +ATOM 68 CA GLN A 36 29.487 14.598 4.589 0.030 +ATOM 69 CB GLN A 36 29.827 13.752 6.765 0.004 +ATOM 70 CA VAL A 37 32.360 16.668 5.511 0.012 +ATOM 71 CB VAL A 37 32.611 17.763 5.074 0.073 +ATOM 72 CA PHE A 38 35.695 15.320 6.794 0.018 +ATOM 73 CB PHE A 38 34.417 13.561 5.699 0.003 +ATOM 74 CA SER A 39 39.103 16.452 5.943 0.009 +ATOM 75 CB SER A 39 39.596 17.404 5.928 0.014 +ATOM 76 CA THR A 40 42.806 15.628 5.552 0.001 +ATOM 77 CB THR A 40 43.855 16.216 4.914 0.006 +ATOM 78 CA ALA A 41 44.776 14.150 8.425 0.076 +ATOM 79 CB ALA A 41 44.755 13.502 8.489 0.005 +ATOM 80 CA GLU A 42 48.192 15.633 7.968 0.066 +ATOM 81 CB GLU A 42 49.087 14.681 7.368 0.048 +ATOM 82 CA ASP A 43 49.953 18.790 6.745 0.009 +ATOM 83 CB ASP A 43 50.216 19.673 8.289 0.006 +ATOM 84 CA ASN A 44 50.439 18.776 3.032 0.001 +ATOM 85 CB ASN A 44 51.789 19.311 2.186 0.002 +ATOM 86 CA GLN A 45 48.660 15.453 2.692 0.015 +ATOM 87 CB GLN A 45 47.329 13.852 3.685 0.002 +ATOM 88 CA SER A 46 48.474 15.737 -1.041 0.003 +ATOM 89 CB SER A 46 49.059 15.518 -1.818 0.030 +ATOM 90 CA ALA A 47 46.148 13.060 -1.939 0.004 +ATOM 91 CB ALA A 47 46.734 13.286 -2.490 0.057 +ATOM 92 CA VAL A 48 45.229 9.459 -1.861 0.011 +ATOM 93 CB VAL A 48 44.222 10.260 -0.718 0.036 +ATOM 94 CA SER A 49 42.342 8.188 -0.274 0.169 +ATOM 95 CB SER A 49 42.639 7.023 0.316 0.043 +ATOM 96 CA ILE A 50 39.192 6.450 0.413 0.062 +ATOM 97 CB ILE A 50 38.044 7.372 -0.332 0.027 +ATOM 98 CA HIS A 51 37.592 2.801 1.106 0.029 +ATOM 99 CB HIS A 51 38.265 0.964 2.529 0.030 +ATOM 100 CA VAL A 52 34.027 1.770 0.925 0.005 +ATOM 101 CB VAL A 52 33.199 2.452 0.307 0.020 +ATOM 102 CA LEU A 53 32.613 -0.537 3.622 0.007 +ATOM 103 CB LEU A 53 34.000 -0.793 5.009 0.005 +ATOM 104 CA GLN A 54 29.067 -1.809 4.145 0.008 +ATOM 105 CB GLN A 54 27.629 -3.430 3.071 0.001 +ATOM 106 CA GLY A 55 27.994 -1.995 7.682 0.006 +ATOM 107 CA GLU A 56 27.685 -2.442 11.360 0.005 +ATOM 108 CB GLU A 56 25.481 -2.214 11.174 0.001 +ATOM 109 CA ARG A 57 31.053 -2.620 12.974 0.007 +ATOM 110 CB ARG A 57 31.914 -5.283 14.242 0.000 +ATOM 111 CA LYS A 58 32.863 0.387 14.351 0.005 +ATOM 112 CB LYS A 58 31.004 0.843 15.768 0.007 +ATOM 113 CA ARG A 59 36.259 -1.141 13.467 0.006 +ATOM 114 CB ARG A 59 38.570 -2.635 15.124 0.002 +ATOM 115 CA ALA A 60 36.521 -0.503 9.680 0.003 +ATOM 116 CB ALA A 60 37.039 -0.048 9.369 0.004 +ATOM 117 CA ALA A 61 38.428 -3.724 9.147 0.001 +ATOM 118 CB ALA A 61 39.003 -3.816 9.581 0.002 +ATOM 119 CA ASP A 62 35.474 -5.601 10.643 0.004 +ATOM 120 CB ASP A 62 35.938 -5.758 12.321 0.004 +ATOM 121 CA ASN A 63 33.122 -4.398 7.871 0.002 +ATOM 122 CB ASN A 63 32.453 -3.047 8.730 0.004 +ATOM 123 CA LYS A 64 32.731 -5.450 4.203 0.004 +ATOM 124 CB LYS A 64 32.164 -6.853 2.195 0.003 +ATOM 125 CA SER A 65 35.053 -3.476 1.975 0.002 +ATOM 126 CB SER A 65 36.166 -3.372 1.717 0.003 +ATOM 127 CA LEU A 66 33.134 -2.550 -1.141 0.006 +ATOM 128 CB LEU A 66 31.297 -2.644 -0.551 0.002 +ATOM 129 CA GLY A 67 36.264 -1.046 -2.546 0.001 +ATOM 130 CA GLN A 68 38.697 1.739 -2.928 0.006 +ATOM 131 CB GLN A 68 40.593 1.638 -1.535 0.003 +ATOM 132 CA PHE A 69 39.413 5.206 -4.203 0.002 +ATOM 133 CB PHE A 69 37.511 6.537 -4.985 0.000 +ATOM 134 CA ASN A 70 41.776 8.164 -4.560 0.005 +ATOM 135 CB ASN A 70 43.287 7.316 -4.091 0.004 +ATOM 136 CA LEU A 71 40.913 11.714 -5.627 0.008 +ATOM 137 CB LEU A 71 40.041 13.459 -5.060 0.014 +ATOM 138 CA ASP A 72 44.302 13.567 -5.659 0.037 +ATOM 139 CB ASP A 72 45.277 13.052 -7.087 0.003 +ATOM 140 CA GLY A 73 45.667 17.117 -6.348 0.007 +ATOM 141 CA ILE A 74 45.151 18.510 -2.948 0.052 +ATOM 142 CB ILE A 74 46.011 18.462 -1.400 0.023 +ATOM 143 CA ASN A 75 46.739 22.072 -2.597 0.006 +ATOM 144 CB ASN A 75 46.181 22.922 -4.078 0.005 +ATOM 145 CA PRO A 76 49.183 22.465 0.290 0.003 +ATOM 146 CB PRO A 76 49.867 23.014 -0.753 0.002 +ATOM 147 CA ALA A 77 47.196 23.176 3.396 0.008 +ATOM 148 CB ALA A 77 46.526 23.252 3.230 0.007 +ATOM 149 CA PRO A 78 47.281 22.672 7.145 0.003 +ATOM 150 CB PRO A 78 47.128 23.872 7.224 0.004 +ATOM 151 CA ARG A 79 45.687 19.650 8.721 0.008 +ATOM 152 CB ARG A 79 45.585 17.860 11.413 0.002 +ATOM 153 CA GLY A 80 41.905 19.649 8.809 0.027 +ATOM 154 CA MET A 81 41.515 22.610 6.499 0.016 +ATOM 155 CB MET A 81 42.314 24.410 7.057 0.009 +ATOM 156 CA PRO A 82 40.549 20.843 3.089 0.006 +ATOM 157 CB PRO A 82 41.703 20.721 3.107 0.028 +ATOM 158 CA GLN A 83 37.081 19.953 3.041 0.067 +ATOM 159 CB GLN A 83 36.287 22.100 2.664 0.017 +ATOM 160 CA ILE A 84 36.487 17.956 -0.292 0.044 +ATOM 161 CB ILE A 84 37.600 16.610 -0.219 0.002 +ATOM 162 CA GLU A 85 32.886 16.409 -0.793 0.020 +ATOM 163 CB GLU A 85 30.750 17.485 -1.033 0.037 +ATOM 164 CA VAL A 86 30.561 13.796 -0.078 0.059 +ATOM 165 CB VAL A 86 31.020 12.531 -0.620 0.004 +ATOM 166 CA THR A 87 27.691 11.995 -1.456 0.016 +ATOM 167 CB THR A 87 27.197 12.822 -2.091 0.031 +ATOM 168 CA PHE A 88 26.688 8.369 -1.009 0.012 +ATOM 169 CB PHE A 88 28.328 6.958 0.313 0.000 +ATOM 170 CA ASP A 89 24.134 8.186 -3.794 0.006 +ATOM 171 CB ASP A 89 23.418 8.915 -5.083 0.002 +ATOM 172 CA ILE A 90 21.940 5.042 -4.163 0.004 +ATOM 173 CB ILE A 90 22.082 3.901 -2.865 0.004 +ATOM 174 CA ASP A 91 19.596 5.265 -7.133 0.009 +ATOM 175 CB ASP A 91 20.409 4.534 -8.603 0.001 +ATOM 176 CA ALA A 92 16.394 3.368 -7.859 0.007 +ATOM 177 CB ALA A 92 15.826 3.645 -8.312 0.004 +ATOM 178 CA ASP A 93 18.176 0.504 -9.650 0.005 +ATOM 179 CB ASP A 93 18.317 0.937 -11.414 0.003 +ATOM 180 CA GLY A 94 20.091 -0.059 -6.384 0.003 +ATOM 181 CA ILE A 95 23.334 1.416 -7.714 0.006 +ATOM 182 CB ILE A 95 23.654 1.161 -9.444 0.003 +ATOM 183 CA LEU A 96 25.715 2.890 -5.113 0.015 +ATOM 184 CB LEU A 96 26.562 3.098 -3.346 0.008 +ATOM 185 CA HIS A 97 27.499 6.061 -6.534 0.003 +ATOM 186 CB HIS A 97 26.181 5.963 -8.537 0.016 +ATOM 187 CA VAL A 98 30.337 7.576 -4.702 0.016 +ATOM 188 CB VAL A 98 31.076 7.241 -3.603 0.015 +ATOM 189 CA SER A 99 32.168 10.987 -5.036 0.022 +ATOM 190 CB SER A 99 31.683 11.421 -5.790 0.022 +ATOM 191 CA ALA A 100 34.692 13.780 -4.626 0.009 +ATOM 192 CB ALA A 100 35.208 13.899 -4.911 0.030 +ATOM 193 CA LYS A 101 35.296 17.500 -4.345 0.015 +ATOM 194 CB LYS A 101 33.230 18.124 -5.617 0.001 +ATOM 195 CA ASP A 102 36.375 21.095 -5.041 0.022 +ATOM 196 CB ASP A 102 36.848 22.492 -5.376 0.002 +ATOM 197 CA LYS A 103 35.451 23.419 -2.183 0.052 +ATOM 198 CB LYS A 103 33.869 22.197 -1.097 0.014 +ATOM 199 CA ASN A 104 38.796 24.063 -3.561 0.031 +ATOM 200 CB ASN A 104 40.544 24.602 -3.386 0.007 +ATOM 201 CA SER A 105 40.413 22.741 -6.787 0.011 +ATOM 202 CB SER A 105 40.965 22.169 -7.275 0.018 +ATOM 203 CA GLY A 106 37.306 21.346 -8.504 0.009 +ATOM 204 CA LYS A 107 38.558 17.747 -8.555 0.008 +ATOM 205 CB LYS A 107 41.079 18.030 -9.227 0.001 +ATOM 206 CA GLU A 108 36.054 14.947 -8.414 0.009 +ATOM 207 CB GLU A 108 33.779 14.538 -8.545 0.002 +ATOM 208 CA GLN A 109 36.657 11.219 -8.294 0.029 +ATOM 209 CB GLN A 109 38.480 10.733 -9.110 0.001 +ATOM 210 CA LYS A 110 34.101 8.511 -8.957 0.011 +ATOM 211 CB LYS A 110 31.696 9.533 -9.652 0.000 +ATOM 212 CA ILE A 111 33.400 4.984 -7.692 0.015 +ATOM 213 CB ILE A 111 33.922 3.990 -6.304 0.000 +ATOM 214 CA THR A 112 30.315 3.067 -8.789 0.002 +ATOM 215 CB THR A 112 29.562 3.417 -9.899 0.019 +ATOM 216 CA ILE A 113 29.026 -0.264 -7.253 0.003 +ATOM 217 CB ILE A 113 29.783 -0.047 -5.648 0.007 +ATOM 218 CA LYS A 114 26.561 -2.754 -8.660 0.002 +ATOM 219 CB LYS A 114 27.825 -4.676 -10.022 0.009 +ATOM 220 CA ALA A 115 23.564 -3.459 -6.327 0.016 +ATOM 221 CB ALA A 115 22.916 -3.300 -6.715 0.014 +ATOM 222 CA SER A 116 24.613 -7.060 -6.258 0.007 +ATOM 223 CB SER A 116 24.948 -7.506 -7.321 0.010 +ATOM 224 CA SER A 117 27.870 -6.131 -4.572 0.001 +ATOM 225 CB SER A 117 28.526 -5.463 -5.236 0.001 +ATOM 226 CA GLY A 118 28.319 -6.243 -0.800 0.003 +ATOM 227 CA LEU A 119 27.316 -8.955 1.680 0.011 +ATOM 228 CB LEU A 119 28.196 -8.726 3.389 0.007 +ATOM 229 CA ASN A 120 24.752 -11.725 0.937 0.064 +ATOM 230 CB ASN A 120 25.384 -13.437 1.074 0.004 +ATOM 231 CA GLU A 121 21.565 -12.134 2.895 0.094 +ATOM 232 CB GLU A 121 20.379 -12.772 2.404 0.035 +ATOM 233 CA ASP A 122 23.168 -14.675 5.191 0.018 +ATOM 234 CB ASP A 122 22.646 -16.412 4.799 0.002 +ATOM 235 CA GLU A 123 26.307 -12.518 5.731 0.018 +ATOM 236 CB GLU A 123 27.681 -12.894 3.709 0.008 +ATOM 237 CA ILE A 124 24.155 -9.476 6.482 0.053 +ATOM 238 CB ILE A 124 22.889 -9.234 5.245 0.000 +ATOM 239 CA GLN A 125 22.531 -11.586 9.013 0.081 +ATOM 240 CB GLN A 125 21.636 -12.841 8.994 0.048 +ATOM 241 CA LYS A 126 25.959 -12.202 10.546 0.051 +ATOM 242 CB LYS A 126 28.443 -13.391 10.300 0.001 +ATOM 243 CA MET A 127 27.147 -8.579 10.361 0.030 +ATOM 244 CB MET A 127 28.891 -8.833 10.106 0.003 +ATOM 245 CA VAL A 128 23.949 -8.040 12.775 0.037 +ATOM 246 CB VAL A 128 22.570 -7.791 12.383 0.014 +ATOM 247 CA ARG A 129 24.686 -11.185 14.705 0.002 +ATOM 248 CB ARG A 129 23.918 -13.947 13.142 0.004 +ATOM 249 CA ASP A 130 28.358 -10.068 15.254 0.006 +ATOM 250 CB ASP A 130 29.384 -11.255 14.410 0.010 +ATOM 251 CA ALA A 131 27.803 -6.359 15.797 0.055 +ATOM 252 CB ALA A 131 27.476 -5.994 15.311 0.009 +ATOM 253 CA GLU A 132 25.485 -7.086 18.673 0.090 +ATOM 254 CB GLU A 132 24.127 -7.623 18.552 0.052 +ATOM 255 CA ALA A 133 27.934 -9.633 19.919 0.010 +ATOM 256 CB ALA A 133 28.032 -10.338 19.674 0.003 +ATOM 257 CA ASN A 134 30.851 -7.192 20.153 0.008 +ATOM 258 CB ASN A 134 31.739 -8.333 19.019 0.013 +ATOM 259 CA ALA A 135 28.867 -4.008 20.933 0.045 +ATOM 260 CB ALA A 135 28.229 -4.159 21.181 0.021 +ATOM 261 CA GLU A 136 30.756 -3.425 24.111 0.050 +ATOM 262 CB GLU A 136 30.980 -4.400 25.271 0.028 +ATOM 263 CA ALA A 137 33.919 -4.055 22.063 0.012 +ATOM 264 CB ALA A 137 34.260 -4.664 21.932 0.003 +ATOM 265 CA ASP A 138 33.076 -1.387 19.517 0.006 +ATOM 266 CB ASP A 138 32.515 -2.383 18.317 0.007 +ATOM 267 CA ARG A 139 32.206 0.760 22.448 0.006 +ATOM 268 CB ARG A 139 30.218 2.138 24.478 0.005 +ATOM 269 CA LYS A 140 35.783 0.300 23.613 0.007 +ATOM 270 CB LYS A 140 35.996 -0.607 25.874 0.007 +ATOM 271 CA PHE A 141 37.416 0.534 20.188 0.098 +ATOM 272 CB PHE A 141 37.985 0.946 17.824 0.001 +ATOM 273 CA GLU A 142 35.505 3.635 19.352 0.059 +ATOM 274 CB GLU A 142 34.087 4.021 19.504 0.051 +ATOM 275 CA GLU A 143 36.580 5.044 22.829 0.013 +ATOM 276 CB GLU A 143 36.072 4.460 25.212 0.016 +ATOM 277 CA LEU A 144 40.358 4.644 22.248 0.003 +ATOM 278 CB LEU A 144 41.647 3.199 21.926 0.002 +ATOM 279 CA VAL A 145 39.831 6.162 18.820 0.007 +ATOM 280 CB VAL A 145 39.630 5.615 17.569 0.006 +ATOM 281 CA GLN A 146 38.351 9.391 20.239 0.009 +ATOM 282 CB GLN A 146 36.589 10.666 21.017 0.004 +ATOM 283 CA THR A 147 40.895 9.600 23.079 0.053 +ATOM 284 CB THR A 147 41.392 8.761 24.156 0.025 +ATOM 285 CA ARG A 148 43.998 8.988 20.880 0.092 +ATOM 286 CB ARG A 148 44.123 7.663 19.175 0.022 +ATOM 287 CA ASN A 149 42.307 11.303 18.101 0.012 +ATOM 288 CB ASN A 149 41.551 10.629 16.770 0.012 +ATOM 289 CA GLN A 150 41.990 14.245 20.548 0.002 +ATOM 290 CB GLN A 150 40.211 13.779 22.148 0.004 +ATOM 291 CA GLY A 151 45.723 14.018 21.567 0.003 +ATOM 292 CA ASP A 152 46.764 13.839 17.963 0.001 +ATOM 293 CB ASP A 152 46.900 13.378 16.231 0.001 +ATOM 294 CA HIS A 153 45.108 17.262 17.993 0.004 +ATOM 295 CB HIS A 153 43.722 18.960 18.331 0.005 +ATOM 296 CA LEU A 154 46.999 18.066 21.212 0.003 +ATOM 297 CB LEU A 154 46.617 17.955 23.145 0.004 +ATOM 298 CA LEU A 155 50.274 16.931 19.610 0.004 +ATOM 299 CB LEU A 155 51.522 15.542 19.183 0.002 +ATOM 300 CA HIS A 156 49.720 18.824 16.338 0.007 +ATOM 301 CB HIS A 156 49.278 18.918 14.110 0.006 +ATOM 302 CA SER A 157 48.370 21.996 18.054 0.002 +ATOM 303 CB SER A 157 47.251 22.044 18.272 0.002 +ATOM 304 CA THR A 158 51.031 21.869 20.699 0.012 +ATOM 305 CB THR A 158 51.373 22.353 21.747 0.014 +ATOM 306 CA ARG A 159 53.842 21.263 18.225 0.142 +ATOM 307 CB ARG A 159 54.997 18.221 17.875 0.009 +ATOM 308 CA LYS A 160 52.984 24.295 16.017 0.046 +ATOM 309 CB LYS A 160 51.507 24.625 15.653 0.080 +ATOM 310 CA GLN A 161 51.962 26.482 19.284 0.041 +ATOM 311 CB GLN A 161 49.778 26.181 20.190 0.017 +ATOM 312 CA VAL A 162 55.408 26.521 20.705 0.099 +ATOM 313 CB VAL A 162 56.125 25.161 20.996 0.001 +ATOM 314 CA GLU A 163 56.916 27.154 17.450 0.121 +ATOM 315 CB GLU A 163 56.791 26.879 16.022 0.036 +ATOM 316 CA GLU A 164 55.007 30.344 17.168 0.046 +ATOM 317 CB GLU A 164 53.525 30.515 16.856 0.040 +ATOM 318 CA ALA A 165 55.739 31.487 20.716 0.005 +ATOM 319 CB ALA A 165 55.534 30.901 21.093 0.005 +ATOM 320 CA GLY A 166 59.447 30.978 19.955 0.002 +ATOM 321 CA ASP A 167 61.387 33.214 22.327 0.005 +ATOM 322 CB ASP A 167 62.805 33.747 21.472 0.002 +ATOM 323 CA LYS A 168 58.068 34.043 23.966 0.005 +ATOM 324 CB LYS A 168 56.148 35.364 22.549 0.003 +ATOM 325 CA LEU A 169 58.213 30.722 25.775 0.001 +ATOM 326 CB LEU A 169 57.670 28.917 25.416 0.004 +ATOM 327 CA PRO A 170 60.377 30.182 28.917 0.006 +ATOM 328 CB PRO A 170 59.266 30.770 29.423 0.003 +ATOM 329 CA ALA A 171 63.195 27.615 28.598 0.001 +ATOM 330 CB ALA A 171 63.910 27.757 28.810 0.015 +ATOM 331 CA ASP A 172 61.841 25.771 31.656 0.003 +ATOM 332 CB ASP A 172 62.511 26.529 33.158 0.001 +ATOM 333 CA ASP A 173 58.393 25.722 29.985 0.004 +ATOM 334 CB ASP A 173 57.627 27.097 30.745 0.003 +ATOM 335 CA LYS A 174 59.925 24.712 26.693 0.000 +ATOM 336 CB LYS A 174 60.884 24.836 24.258 0.005 +ATOM 337 CA THR A 175 61.728 21.684 28.153 0.016 +ATOM 338 CB THR A 175 62.920 21.794 28.812 0.007 +ATOM 339 CA ALA A 176 58.712 20.162 29.928 0.003 +ATOM 340 CB ALA A 176 58.636 20.490 30.663 0.015 +ATOM 341 CA ILE A 177 56.527 20.445 26.868 0.011 +ATOM 342 CB ILE A 177 56.011 21.775 27.629 0.000 +ATOM 343 CA GLU A 178 59.092 18.991 24.513 0.006 +ATOM 344 CB GLU A 178 60.127 20.553 22.979 0.009 +ATOM 345 CA SER A 179 59.439 16.019 26.855 0.002 +ATOM 346 CB SER A 179 60.223 16.234 27.740 0.015 +ATOM 347 CA ALA A 180 55.648 15.847 27.247 0.001 +ATOM 348 CB ALA A 180 55.179 16.099 27.733 0.008 +ATOM 349 CA LEU A 181 55.185 15.971 23.462 0.000 +ATOM 350 CB LEU A 181 54.797 17.776 22.680 0.007 +ATOM 351 CA THR A 182 57.664 13.186 22.854 0.000 +ATOM 352 CB THR A 182 59.051 13.139 22.863 0.000 +ATOM 353 CA ALA A 183 55.953 10.992 25.457 0.004 +ATOM 354 CB ALA A 183 55.897 11.158 26.173 0.006 +ATOM 355 CA LEU A 184 52.572 11.816 23.938 0.005 +ATOM 356 CB LEU A 184 50.995 12.960 23.647 0.001 +ATOM 357 CA GLU A 185 53.841 10.851 20.481 0.006 +ATOM 358 CB GLU A 185 55.080 11.508 18.541 0.003 +ATOM 359 CA THR A 186 55.040 7.484 21.754 0.001 +ATOM 360 CB THR A 186 56.175 7.182 22.487 0.006 +ATOM 361 CA ALA A 187 51.771 6.954 23.633 0.000 +ATOM 362 CB ALA A 187 51.487 7.285 24.221 0.008 +ATOM 363 CA LEU A 188 49.861 7.652 20.421 0.008 +ATOM 364 CB LEU A 188 49.259 9.512 20.140 0.001 +ATOM 365 CA LYS A 189 51.785 4.800 18.784 0.002 +ATOM 366 CB LYS A 189 54.028 5.661 17.692 0.001 +ATOM 367 CA GLY A 190 50.162 2.212 21.014 0.000 +ATOM 368 CA GLU A 191 46.854 0.833 22.291 0.006 +ATOM 369 CB GLU A 191 46.374 -0.081 20.360 0.009 +ATOM 370 CA ASP A 192 46.586 1.822 25.941 0.006 +ATOM 371 CB ASP A 192 47.429 1.688 27.503 0.004 +ATOM 372 CA LYS A 193 43.996 4.639 26.312 0.004 +ATOM 373 CB LYS A 193 41.287 5.117 26.874 0.011 +ATOM 374 CA ALA A 194 44.954 5.241 29.898 0.001 +ATOM 375 CB ALA A 194 44.997 4.733 30.478 0.015 +ATOM 376 CA ALA A 195 48.527 5.803 28.703 0.001 +ATOM 377 CB ALA A 195 49.048 5.315 28.417 0.015 +ATOM 378 CA ILE A 196 47.427 8.218 26.038 0.003 +ATOM 379 CB ILE A 196 46.911 7.351 24.577 0.005 +ATOM 380 CA GLU A 197 45.231 9.940 28.631 0.006 +ATOM 381 CB GLU A 197 42.986 8.952 29.035 0.014 +ATOM 382 CA ALA A 198 48.036 9.963 31.184 0.016 +ATOM 383 CB ALA A 198 48.559 9.489 31.265 0.004 +ATOM 384 CA LYS A 199 50.517 11.873 29.037 0.014 +ATOM 385 CB LYS A 199 52.176 10.252 28.447 0.019 +ATOM 386 CA MET A 200 47.728 13.999 27.643 0.014 +ATOM 387 CB MET A 200 46.021 13.659 26.241 0.003 +ATOM 388 CA GLN A 201 47.337 15.123 31.194 0.009 +ATOM 389 CB GLN A 201 46.670 14.230 33.262 0.001 +ATOM 390 CA GLU A 202 51.151 15.494 31.434 0.001 +ATOM 391 CB GLU A 202 53.402 14.729 31.411 0.002 +ATOM 392 CA LEU A 203 51.078 17.996 28.580 0.001 +ATOM 393 CB LEU A 203 50.947 17.511 26.740 0.000 +ATOM 394 CA ALA A 204 48.099 19.775 30.193 0.004 +ATOM 395 CB ALA A 204 47.388 19.548 30.272 0.012 +ATOM 396 CA GLN A 205 49.986 19.898 33.491 0.007 +ATOM 397 CB GLN A 205 49.488 18.050 34.964 0.008 +ATOM 398 CA VAL A 206 52.988 21.683 31.936 0.005 +ATOM 399 CB VAL A 206 53.838 20.624 31.703 0.005 +ATOM 400 CA SER A 207 51.444 23.812 29.135 0.007 +ATOM 401 CB SER A 207 51.389 23.085 28.220 0.010 +ATOM 402 CA GLN A 208 50.194 26.565 31.345 0.013 +ATOM 403 CB GLN A 208 49.097 26.978 33.436 0.006 +ATOM 404 CA LYS A 209 52.434 29.290 30.027 0.012 +ATOM 405 CB LYS A 209 53.824 31.344 30.084 0.005 +ATOM 406 CA LEU A 210 52.172 28.262 26.391 0.004 +ATOM 407 CB LEU A 210 52.094 27.546 24.639 0.009 +ATOM 408 CA MET A 211 48.373 28.303 26.490 0.022 +ATOM 409 CB MET A 211 47.902 26.372 26.196 0.001 +ATOM 410 CA GLU A 212 48.695 31.771 27.976 0.005 +ATOM 411 CB GLU A 212 50.097 33.332 29.236 0.004 +ATOM 412 CA ILE A 213 50.918 32.976 25.105 0.000 +ATOM 413 CB ILE A 213 52.740 32.849 25.260 0.007 +ATOM 414 CA ALA A 214 49.064 30.992 22.446 0.000 +ATOM 415 CB ALA A 214 49.023 30.239 22.368 0.009 +ATOM 416 CA GLN A 215 45.820 32.554 23.667 0.000 +ATOM 417 CB GLN A 215 44.418 33.603 25.151 0.004 +TER +ATOM 418 CA ASN B 1 35.720 17.575 11.648 0.004 +ATOM 419 CB ASN B 1 35.709 19.238 12.127 0.009 +ATOM 420 CA ARG B 2 36.548 14.026 10.793 0.001 +ATOM 421 CB ARG B 2 35.586 11.825 12.729 0.002 +ATOM 422 CA LEU B 3 39.845 13.233 9.040 0.003 +ATOM 423 CB LEU B 3 40.851 14.426 10.004 0.013 +ATOM 424 CA LEU B 4 40.162 9.879 7.397 0.019 +ATOM 425 CB LEU B 4 38.786 9.703 8.415 0.013 +ATOM 426 CA LEU B 5 43.384 9.261 5.770 0.028 +ATOM 427 CB LEU B 5 44.446 8.174 7.093 0.010 +ATOM 428 CA THR B 6 46.040 8.870 2.996 0.005 +ATOM 429 CB THR B 6 47.037 9.737 2.256 0.014 +ATOM 430 CA GLY B 7 47.001 5.609 1.106 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.20 ENERGY 1.94531E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLY 151 1 16 +HELIX 3 H3 ASP 152 VAL 162 1 10 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 ILE 95 VAL 98 0 +SHEET 2 B5 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B6 2 SER 99 LYS 101 0 +SHEET 2 B6 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.022 +ATOM 2 CB VAL A 1 2.576 0.388 -0.294 0.009 +ATOM 3 CA LEU A 2 3.403 -3.777 0.000 0.147 +ATOM 4 CB LEU A 2 2.695 -5.517 -0.780 0.006 +ATOM 5 CA LEU A 3 7.157 -3.722 0.481 0.270 +ATOM 6 CB LEU A 3 7.673 -4.448 -0.655 0.144 +ATOM 7 CA LEU A 4 10.047 -1.293 0.449 0.002 +ATOM 8 CB LEU A 4 9.654 0.074 1.940 0.017 +ATOM 9 CA ASP A 5 13.491 -1.349 -1.169 0.003 +ATOM 10 CB ASP A 5 13.222 -1.238 -2.900 0.008 +ATOM 11 CA VAL A 6 15.843 -0.854 1.780 0.002 +ATOM 12 CB VAL A 6 15.061 -1.224 2.863 0.001 +ATOM 13 CA THR A 7 19.534 -0.941 2.645 0.004 +ATOM 14 CB THR A 7 20.221 0.256 2.719 0.001 +ATOM 15 CA PRO A 8 20.091 -3.961 4.885 0.016 +ATOM 16 CB PRO A 8 20.658 -4.292 3.671 0.001 +ATOM 17 CA LEU A 9 23.374 -2.629 6.343 0.015 +ATOM 18 CB LEU A 9 24.422 -4.287 6.648 0.001 +ATOM 19 CA SER A 10 24.758 0.803 6.952 0.208 +ATOM 20 CB SER A 10 24.882 1.055 8.021 0.002 +ATOM 21 CA LEU A 11 26.834 2.199 4.062 0.038 +ATOM 22 CB LEU A 11 26.067 1.573 2.395 0.020 +ATOM 23 CA GLY A 12 30.385 3.974 4.959 0.094 +ATOM 24 CA ILE A 13 34.167 5.479 4.524 0.136 +ATOM 25 CB ILE A 13 33.403 6.639 5.537 0.022 +ATOM 26 CA GLU A 14 36.909 5.378 7.303 0.400 +ATOM 27 CB GLU A 14 38.832 3.657 7.181 0.085 +ATOM 28 CA THR A 15 38.808 6.449 10.292 0.107 +ATOM 29 CB THR A 15 38.278 6.873 10.993 0.429 +ATOM 30 CA MET A 16 42.171 8.207 11.075 0.097 +ATOM 31 CB MET A 16 42.583 10.087 11.776 0.011 +ATOM 32 CA GLY A 17 42.839 5.131 13.256 0.005 +ATOM 33 CA GLY A 18 40.335 2.797 11.614 0.020 +ATOM 34 CA VAL A 19 36.643 3.404 12.479 0.055 +ATOM 35 CB VAL A 19 36.130 4.491 13.172 0.026 +ATOM 36 CA MET A 20 33.902 3.414 9.669 0.048 +ATOM 37 CB MET A 20 31.930 2.446 8.803 0.054 +ATOM 38 CA THR A 21 31.648 6.381 10.410 0.041 +ATOM 39 CB THR A 21 30.803 7.206 10.606 0.251 +ATOM 40 CA THR A 22 28.344 5.991 8.264 0.027 +ATOM 41 CB THR A 22 27.311 5.310 8.954 0.006 +ATOM 42 CA LEU A 23 26.926 8.081 5.388 0.004 +ATOM 43 CB LEU A 23 28.444 8.858 4.571 0.001 +ATOM 44 CA ILE A 24 23.970 5.754 4.937 0.017 +ATOM 45 CB ILE A 24 23.442 5.933 3.212 0.004 +ATOM 46 CA ALA A 25 22.210 4.173 7.909 0.053 +ATOM 47 CB ALA A 25 21.903 4.627 8.362 0.006 +ATOM 48 CA LYS A 26 20.768 0.634 8.265 0.070 +ATOM 49 CB LYS A 26 20.411 -1.319 10.080 0.009 +ATOM 50 CA ASN A 27 17.234 0.027 6.928 0.011 +ATOM 51 CB ASN A 27 16.930 -1.174 8.190 0.002 +ATOM 52 CA THR A 28 17.370 3.155 4.826 0.037 +ATOM 53 CB THR A 28 18.179 4.282 4.952 0.002 +ATOM 54 CA THR A 29 14.833 3.265 1.999 0.051 +ATOM 55 CB THR A 29 13.569 3.609 2.256 0.013 +ATOM 56 CA ILE A 30 16.319 3.538 -1.501 0.033 +ATOM 57 CB ILE A 30 17.413 2.269 -1.944 0.029 +ATOM 58 CA PRO A 31 16.678 6.508 -3.705 0.058 +ATOM 59 CB PRO A 31 15.697 6.334 -4.466 0.015 +ATOM 60 CA THR A 32 19.001 8.121 -1.244 0.015 +ATOM 61 CB THR A 32 19.151 7.525 -0.071 0.009 +ATOM 62 CA LYS A 33 21.467 10.997 -1.407 0.006 +ATOM 63 CB LYS A 33 22.355 12.646 -3.324 0.026 +ATOM 64 CA HIS A 34 23.530 11.591 1.793 0.030 +ATOM 65 CB HIS A 34 22.073 10.589 3.094 0.008 +ATOM 66 CA SER A 35 26.546 13.831 2.388 0.047 +ATOM 67 CB SER A 35 26.439 14.332 1.439 0.022 +ATOM 68 CA GLN A 36 29.461 14.592 4.535 0.079 +ATOM 69 CB GLN A 36 29.801 13.775 6.699 0.009 +ATOM 70 CA VAL A 37 32.351 16.695 5.468 0.030 +ATOM 71 CB VAL A 37 32.599 17.814 4.986 0.235 +ATOM 72 CA PHE A 38 35.652 15.320 6.714 0.038 +ATOM 73 CB PHE A 38 34.405 13.574 5.639 0.014 +ATOM 74 CA SER A 39 39.110 16.469 5.856 0.012 +ATOM 75 CB SER A 39 39.589 17.431 5.845 0.034 +ATOM 76 CA THR A 40 42.775 15.647 5.479 0.002 +ATOM 77 CB THR A 40 43.840 16.233 4.835 0.007 +ATOM 78 CA ALA A 41 44.764 14.174 8.359 0.273 +ATOM 79 CB ALA A 41 44.733 13.520 8.426 0.034 +ATOM 80 CA GLU A 42 48.119 15.726 7.926 0.251 +ATOM 81 CB GLU A 42 49.089 14.687 7.288 0.164 +ATOM 82 CA ASP A 43 49.945 18.794 6.672 0.015 +ATOM 83 CB ASP A 43 50.195 19.695 8.204 0.007 +ATOM 84 CA ASN A 44 50.429 18.788 2.934 0.000 +ATOM 85 CB ASN A 44 51.774 19.315 2.099 0.002 +ATOM 86 CA GLN A 45 48.634 15.450 2.631 0.038 +ATOM 87 CB GLN A 45 47.309 13.864 3.620 0.002 +ATOM 88 CA SER A 46 48.461 15.749 -1.095 0.014 +ATOM 89 CB SER A 46 49.052 15.510 -1.905 0.078 +ATOM 90 CA ALA A 47 46.117 13.031 -2.010 0.021 +ATOM 91 CB ALA A 47 46.687 13.254 -2.549 0.129 +ATOM 92 CA VAL A 48 45.222 9.463 -1.909 0.038 +ATOM 93 CB VAL A 48 44.223 10.246 -0.786 0.153 +ATOM 94 CA SER A 49 42.326 8.160 -0.280 0.530 +ATOM 95 CB SER A 49 42.634 7.034 0.279 0.062 +ATOM 96 CA ILE A 50 39.112 6.370 0.398 0.143 +ATOM 97 CB ILE A 50 38.005 7.356 -0.369 0.066 +ATOM 98 CA HIS A 51 37.617 2.818 1.113 0.082 +ATOM 99 CB HIS A 51 38.254 0.988 2.521 0.077 +ATOM 100 CA VAL A 52 34.003 1.744 0.923 0.013 +ATOM 101 CB VAL A 52 33.164 2.448 0.287 0.055 +ATOM 102 CA LEU A 53 32.594 -0.521 3.633 0.019 +ATOM 103 CB LEU A 53 33.976 -0.780 5.007 0.006 +ATOM 104 CA GLN A 54 29.040 -1.818 4.127 0.025 +ATOM 105 CB GLN A 54 27.614 -3.423 3.089 0.004 +ATOM 106 CA GLY A 55 27.975 -1.964 7.698 0.014 +ATOM 107 CA GLU A 56 27.660 -2.402 11.384 0.011 +ATOM 108 CB GLU A 56 25.458 -2.171 11.187 0.003 +ATOM 109 CA ARG A 57 31.042 -2.583 12.981 0.020 +ATOM 110 CB ARG A 57 31.895 -5.228 14.265 0.000 +ATOM 111 CA LYS A 58 32.850 0.448 14.340 0.020 +ATOM 112 CB LYS A 58 30.979 0.910 15.771 0.016 +ATOM 113 CA ARG A 59 36.253 -1.101 13.482 0.017 +ATOM 114 CB ARG A 59 38.547 -2.572 15.137 0.004 +ATOM 115 CA ALA A 60 36.499 -0.465 9.688 0.005 +ATOM 116 CB ALA A 60 37.015 -0.018 9.372 0.007 +ATOM 117 CA ALA A 61 38.403 -3.693 9.166 0.002 +ATOM 118 CB ALA A 61 38.986 -3.777 9.600 0.002 +ATOM 119 CA ASP A 62 35.455 -5.559 10.672 0.005 +ATOM 120 CB ASP A 62 35.913 -5.709 12.346 0.005 +ATOM 121 CA ASN A 63 33.099 -4.375 7.901 0.004 +ATOM 122 CB ASN A 63 32.434 -3.023 8.745 0.005 +ATOM 123 CA LYS A 64 32.718 -5.438 4.229 0.007 +ATOM 124 CB LYS A 64 32.145 -6.857 2.225 0.004 +ATOM 125 CA SER A 65 35.040 -3.470 1.993 0.003 +ATOM 126 CB SER A 65 36.145 -3.378 1.732 0.002 +ATOM 127 CA LEU A 66 33.107 -2.570 -1.121 0.014 +ATOM 128 CB LEU A 66 31.275 -2.656 -0.541 0.002 +ATOM 129 CA GLY A 67 36.237 -1.068 -2.558 0.003 +ATOM 130 CA GLN A 68 38.691 1.717 -2.924 0.014 +ATOM 131 CB GLN A 68 40.571 1.626 -1.547 0.004 +ATOM 132 CA PHE A 69 39.376 5.194 -4.228 0.006 +ATOM 133 CB PHE A 69 37.493 6.507 -5.014 0.000 +ATOM 134 CA ASN A 70 41.765 8.117 -4.601 0.014 +ATOM 135 CB ASN A 70 43.261 7.292 -4.126 0.009 +ATOM 136 CA LEU A 71 40.905 11.698 -5.672 0.016 +ATOM 137 CB LEU A 71 40.032 13.418 -5.120 0.021 +ATOM 138 CA ASP A 72 44.284 13.532 -5.726 0.092 +ATOM 139 CB ASP A 72 45.256 13.014 -7.139 0.008 +ATOM 140 CA GLY A 73 45.656 17.042 -6.454 0.011 +ATOM 141 CA ILE A 74 45.117 18.538 -2.991 0.097 +ATOM 142 CB ILE A 74 45.995 18.460 -1.470 0.046 +ATOM 143 CA ASN A 75 46.713 22.044 -2.711 0.021 +ATOM 144 CB ASN A 75 46.161 22.885 -4.181 0.013 +ATOM 145 CA PRO A 76 49.175 22.456 0.181 0.005 +ATOM 146 CB PRO A 76 49.851 23.005 -0.858 0.002 +ATOM 147 CA ALA A 77 47.174 23.188 3.292 0.005 +ATOM 148 CB ALA A 77 46.496 23.256 3.124 0.020 +ATOM 149 CA PRO A 78 47.273 22.703 7.042 0.022 +ATOM 150 CB PRO A 78 47.111 23.904 7.115 0.010 +ATOM 151 CA ARG A 79 45.664 19.660 8.647 0.027 +ATOM 152 CB ARG A 79 45.564 17.905 11.327 0.005 +ATOM 153 CA GLY A 80 41.887 19.688 8.726 0.054 +ATOM 154 CA MET A 81 41.483 22.604 6.356 0.019 +ATOM 155 CB MET A 81 42.292 24.435 6.936 0.015 +ATOM 156 CA PRO A 82 40.568 20.880 3.025 0.016 +ATOM 157 CB PRO A 82 41.706 20.732 3.019 0.085 +ATOM 158 CA GLN A 83 37.018 19.945 2.923 0.160 +ATOM 159 CB GLN A 83 36.257 22.099 2.553 0.034 +ATOM 160 CA ILE A 84 36.446 17.945 -0.351 0.110 +ATOM 161 CB ILE A 84 37.577 16.596 -0.291 0.006 +ATOM 162 CA GLU A 85 32.903 16.447 -0.868 0.055 +ATOM 163 CB GLU A 85 30.752 17.484 -1.109 0.079 +ATOM 164 CA VAL A 86 30.539 13.752 -0.125 0.171 +ATOM 165 CB VAL A 86 31.007 12.515 -0.672 0.015 +ATOM 166 CA THR A 87 27.659 11.951 -1.509 0.065 +ATOM 167 CB THR A 87 27.165 12.816 -2.166 0.098 +ATOM 168 CA PHE A 88 26.684 8.347 -1.035 0.037 +ATOM 169 CB PHE A 88 28.307 6.953 0.282 0.002 +ATOM 170 CA ASP A 89 24.106 8.143 -3.828 0.006 +ATOM 171 CB ASP A 89 23.401 8.880 -5.127 0.003 +ATOM 172 CA ILE A 90 21.919 5.023 -4.180 0.012 +ATOM 173 CB ILE A 90 22.058 3.877 -2.880 0.004 +ATOM 174 CA ASP A 91 19.585 5.212 -7.178 0.022 +ATOM 175 CB ASP A 91 20.388 4.486 -8.624 0.001 +ATOM 176 CA ALA A 92 16.373 3.325 -7.874 0.011 +ATOM 177 CB ALA A 92 15.809 3.603 -8.327 0.003 +ATOM 178 CA ASP A 93 18.161 0.458 -9.669 0.008 +ATOM 179 CB ASP A 93 18.304 0.875 -11.415 0.005 +ATOM 180 CA GLY A 94 20.071 -0.104 -6.382 0.003 +ATOM 181 CA ILE A 95 23.315 1.369 -7.720 0.018 +ATOM 182 CB ILE A 95 23.629 1.109 -9.447 0.003 +ATOM 183 CA LEU A 96 25.714 2.875 -5.124 0.054 +ATOM 184 CB LEU A 96 26.548 3.082 -3.360 0.011 +ATOM 185 CA HIS A 97 27.438 5.997 -6.589 0.015 +ATOM 186 CB HIS A 97 26.156 5.908 -8.553 0.028 +ATOM 187 CA VAL A 98 30.351 7.572 -4.724 0.033 +ATOM 188 CB VAL A 98 31.069 7.222 -3.629 0.032 +ATOM 189 CA SER A 99 32.143 10.930 -5.080 0.065 +ATOM 190 CB SER A 99 31.656 11.390 -5.858 0.056 +ATOM 191 CA ALA A 100 34.653 13.752 -4.673 0.015 +ATOM 192 CB ALA A 100 35.210 13.872 -4.984 0.079 +ATOM 193 CA LYS A 101 35.283 17.479 -4.426 0.040 +ATOM 194 CB LYS A 101 33.213 18.089 -5.698 0.000 +ATOM 195 CA ASP A 102 36.339 21.028 -5.121 0.048 +ATOM 196 CB ASP A 102 36.825 22.461 -5.477 0.004 +ATOM 197 CA LYS A 103 35.425 23.408 -2.296 0.140 +ATOM 198 CB LYS A 103 33.837 22.180 -1.189 0.042 +ATOM 199 CA ASN A 104 38.838 24.045 -3.690 0.071 +ATOM 200 CB ASN A 104 40.531 24.580 -3.504 0.009 +ATOM 201 CA SER A 105 40.369 22.719 -6.861 0.027 +ATOM 202 CB SER A 105 40.959 22.116 -7.382 0.053 +ATOM 203 CA GLY A 106 37.293 21.295 -8.614 0.024 +ATOM 204 CA LYS A 107 38.550 17.703 -8.640 0.012 +ATOM 205 CB LYS A 107 41.058 17.980 -9.311 0.001 +ATOM 206 CA GLU A 108 36.027 14.893 -8.496 0.023 +ATOM 207 CB GLU A 108 33.761 14.487 -8.614 0.002 +ATOM 208 CA GLN A 109 36.624 11.175 -8.337 0.063 +ATOM 209 CB GLN A 109 38.465 10.680 -9.159 0.005 +ATOM 210 CA LYS A 110 34.055 8.465 -8.996 0.021 +ATOM 211 CB LYS A 110 31.678 9.480 -9.694 0.001 +ATOM 212 CA ILE A 111 33.384 4.940 -7.710 0.024 +ATOM 213 CB ILE A 111 33.905 3.953 -6.321 0.000 +ATOM 214 CA THR A 112 30.284 2.993 -8.802 0.002 +ATOM 215 CB THR A 112 29.541 3.351 -9.920 0.021 +ATOM 216 CA ILE A 113 29.025 -0.284 -7.256 0.004 +ATOM 217 CB ILE A 113 29.768 -0.072 -5.651 0.013 +ATOM 218 CA LYS A 114 26.534 -2.823 -8.649 0.002 +ATOM 219 CB LYS A 114 27.796 -4.727 -9.996 0.018 +ATOM 220 CA ALA A 115 23.545 -3.478 -6.310 0.018 +ATOM 221 CB ALA A 115 22.903 -3.329 -6.693 0.021 +ATOM 222 CA SER A 116 24.587 -7.093 -6.237 0.005 +ATOM 223 CB SER A 116 24.932 -7.553 -7.277 0.014 +ATOM 224 CA SER A 117 27.853 -6.159 -4.545 0.000 +ATOM 225 CB SER A 117 28.507 -5.498 -5.209 0.001 +ATOM 226 CA GLY A 118 28.294 -6.258 -0.769 0.005 +ATOM 227 CA LEU A 119 27.293 -8.948 1.718 0.026 +ATOM 228 CB LEU A 119 28.172 -8.713 3.427 0.007 +ATOM 229 CA ASN A 120 24.731 -11.758 0.977 0.260 +ATOM 230 CB ASN A 120 25.361 -13.443 1.136 0.002 +ATOM 231 CA GLU A 121 21.622 -12.089 2.981 0.269 +ATOM 232 CB GLU A 121 20.339 -12.782 2.448 0.135 +ATOM 233 CA ASP A 122 23.147 -14.672 5.254 0.047 +ATOM 234 CB ASP A 122 22.632 -16.397 4.874 0.005 +ATOM 235 CA GLU A 123 26.299 -12.511 5.767 0.058 +ATOM 236 CB GLU A 123 27.653 -12.884 3.776 0.021 +ATOM 237 CA ILE A 124 24.135 -9.457 6.512 0.186 +ATOM 238 CB ILE A 124 22.870 -9.217 5.287 0.001 +ATOM 239 CA GLN A 125 22.548 -11.495 9.084 0.250 +ATOM 240 CB GLN A 125 21.598 -12.832 9.055 0.152 +ATOM 241 CA LYS A 126 25.973 -12.181 10.587 0.131 +ATOM 242 CB LYS A 126 28.422 -13.350 10.363 0.003 +ATOM 243 CA MET A 127 27.038 -8.541 10.417 0.102 +ATOM 244 CB MET A 127 28.876 -8.801 10.150 0.010 +ATOM 245 CA VAL A 128 23.973 -7.978 12.787 0.085 +ATOM 246 CB VAL A 128 22.563 -7.738 12.413 0.026 +ATOM 247 CA ARG A 129 24.666 -11.140 14.751 0.017 +ATOM 248 CB ARG A 129 23.901 -13.889 13.210 0.012 +ATOM 249 CA ASP A 130 28.344 -10.009 15.296 0.022 +ATOM 250 CB ASP A 130 29.367 -11.188 14.461 0.010 +ATOM 251 CA ALA A 131 27.769 -6.314 15.827 0.203 +ATOM 252 CB ALA A 131 27.447 -5.927 15.333 0.025 +ATOM 253 CA GLU A 132 25.547 -6.970 18.707 0.263 +ATOM 254 CB GLU A 132 24.078 -7.555 18.581 0.161 +ATOM 255 CA ALA A 133 27.914 -9.574 19.974 0.024 +ATOM 256 CB ALA A 133 28.011 -10.262 19.718 0.004 +ATOM 257 CA ASN A 134 30.835 -7.111 20.166 0.026 +ATOM 258 CB ASN A 134 31.710 -8.246 19.059 0.025 +ATOM 259 CA ALA A 135 28.845 -3.940 20.957 0.184 +ATOM 260 CB ALA A 135 28.206 -4.064 21.212 0.022 +ATOM 261 CA GLU A 136 30.733 -3.269 24.067 0.168 +ATOM 262 CB GLU A 136 30.965 -4.309 25.310 0.106 +ATOM 263 CA ALA A 137 33.910 -3.979 22.090 0.019 +ATOM 264 CB ALA A 137 34.237 -4.578 21.954 0.007 +ATOM 265 CA ASP A 138 33.058 -1.313 19.521 0.012 +ATOM 266 CB ASP A 138 32.492 -2.316 18.324 0.011 +ATOM 267 CA ARG A 139 32.175 0.865 22.462 0.016 +ATOM 268 CB ARG A 139 30.204 2.238 24.463 0.007 +ATOM 269 CA LYS A 140 35.769 0.401 23.608 0.020 +ATOM 270 CB LYS A 140 35.982 -0.496 25.884 0.011 +ATOM 271 CA PHE A 141 37.394 0.614 20.166 0.312 +ATOM 272 CB PHE A 141 37.966 1.017 17.824 0.003 +ATOM 273 CA GLU A 142 35.576 3.714 19.341 0.221 +ATOM 274 CB GLU A 142 34.041 4.114 19.496 0.162 +ATOM 275 CA GLU A 143 36.540 5.127 22.819 0.037 +ATOM 276 CB GLU A 143 36.053 4.566 25.175 0.039 +ATOM 277 CA LEU A 144 40.343 4.727 22.228 0.000 +ATOM 278 CB LEU A 144 41.626 3.287 21.913 0.002 +ATOM 279 CA VAL A 145 39.814 6.245 18.793 0.012 +ATOM 280 CB VAL A 145 39.616 5.681 17.542 0.006 +ATOM 281 CA GLN A 146 38.335 9.486 20.193 0.018 +ATOM 282 CB GLN A 146 36.576 10.748 20.967 0.007 +ATOM 283 CA THR A 147 40.887 9.672 23.024 0.183 +ATOM 284 CB THR A 147 41.380 8.862 24.100 0.034 +ATOM 285 CA ARG A 148 43.949 9.143 20.896 0.301 +ATOM 286 CB ARG A 148 44.104 7.735 19.120 0.079 +ATOM 287 CA ASN A 149 42.309 11.359 18.062 0.054 +ATOM 288 CB ASN A 149 41.539 10.685 16.723 0.022 +ATOM 289 CA GLN A 150 41.968 14.329 20.495 0.009 +ATOM 290 CB GLN A 150 40.194 13.874 22.079 0.012 +ATOM 291 CA GLY A 151 45.700 14.109 21.501 0.009 +ATOM 292 CA ASP A 152 46.744 13.911 17.889 0.002 +ATOM 293 CB ASP A 152 46.882 13.444 16.174 0.003 +ATOM 294 CA HIS A 153 45.085 17.339 17.925 0.005 +ATOM 295 CB HIS A 153 43.709 19.034 18.250 0.007 +ATOM 296 CA LEU A 154 46.975 18.154 21.130 0.003 +ATOM 297 CB LEU A 154 46.597 18.057 23.064 0.002 +ATOM 298 CA LEU A 155 50.251 17.012 19.537 0.013 +ATOM 299 CB LEU A 155 51.507 15.620 19.110 0.002 +ATOM 300 CA HIS A 156 49.690 18.896 16.244 0.013 +ATOM 301 CB HIS A 156 49.254 18.976 14.033 0.014 +ATOM 302 CA SER A 157 48.346 22.066 17.952 0.012 +ATOM 303 CB SER A 157 47.235 22.118 18.173 0.001 +ATOM 304 CA THR A 158 51.015 21.952 20.588 0.044 +ATOM 305 CB THR A 158 51.363 22.453 21.655 0.039 +ATOM 306 CA ARG A 159 53.822 21.320 18.115 0.498 +ATOM 307 CB ARG A 159 54.972 18.303 17.793 0.020 +ATOM 308 CA LYS A 160 53.058 24.359 15.979 0.204 +ATOM 309 CB LYS A 160 51.452 24.702 15.545 0.253 +ATOM 310 CA GLN A 161 51.909 26.537 19.114 0.114 +ATOM 311 CB GLN A 161 49.763 26.257 20.056 0.044 +ATOM 312 CA VAL A 162 55.408 26.584 20.609 0.335 +ATOM 313 CB VAL A 162 56.105 25.251 20.886 0.008 +ATOM 314 CA GLU A 163 56.906 27.242 17.389 0.437 +ATOM 315 CB GLU A 163 56.772 26.939 15.871 0.164 +ATOM 316 CA GLU A 164 55.053 30.414 17.035 0.151 +ATOM 317 CB GLU A 164 53.478 30.581 16.714 0.144 +ATOM 318 CA ALA A 165 55.713 31.557 20.558 0.007 +ATOM 319 CB ALA A 165 55.514 30.981 20.953 0.006 +ATOM 320 CA GLY A 166 59.427 31.061 19.827 0.002 +ATOM 321 CA ASP A 167 61.374 33.303 22.171 0.017 +ATOM 322 CB ASP A 167 62.783 33.833 21.317 0.002 +ATOM 323 CA LYS A 168 58.035 34.156 23.801 0.009 +ATOM 324 CB LYS A 168 56.134 35.452 22.389 0.008 +ATOM 325 CA LEU A 169 58.198 30.827 25.653 0.002 +ATOM 326 CB LEU A 169 57.648 29.017 25.285 0.006 +ATOM 327 CA PRO A 170 60.357 30.301 28.765 0.007 +ATOM 328 CB PRO A 170 59.245 30.899 29.281 0.002 +ATOM 329 CA ALA A 171 63.171 27.733 28.473 0.003 +ATOM 330 CB ALA A 171 63.886 27.871 28.692 0.017 +ATOM 331 CA ASP A 172 61.825 25.913 31.545 0.007 +ATOM 332 CB ASP A 172 62.489 26.668 33.034 0.005 +ATOM 333 CA ASP A 173 58.367 25.847 29.874 0.003 +ATOM 334 CB ASP A 173 57.604 27.228 30.626 0.003 +ATOM 335 CA LYS A 174 59.911 24.816 26.573 0.003 +ATOM 336 CB LYS A 174 60.861 24.938 24.151 0.005 +ATOM 337 CA THR A 175 61.701 21.810 28.055 0.024 +ATOM 338 CB THR A 175 62.905 21.923 28.715 0.006 +ATOM 339 CA ALA A 176 58.701 20.300 29.857 0.005 +ATOM 340 CB ALA A 176 58.608 20.613 30.571 0.012 +ATOM 341 CA ILE A 177 56.510 20.545 26.760 0.028 +ATOM 342 CB ILE A 177 55.989 21.893 27.531 0.003 +ATOM 343 CA GLU A 178 59.084 19.103 24.416 0.011 +ATOM 344 CB GLU A 178 60.108 20.640 22.893 0.016 +ATOM 345 CA SER A 179 59.426 16.127 26.788 0.002 +ATOM 346 CB SER A 179 60.204 16.343 27.674 0.011 +ATOM 347 CA ALA A 180 55.627 15.961 27.174 0.001 +ATOM 348 CB ALA A 180 55.157 16.225 27.658 0.008 +ATOM 349 CA LEU A 181 55.163 16.073 23.389 0.001 +ATOM 350 CB LEU A 181 54.773 17.864 22.602 0.009 +ATOM 351 CA THR A 182 57.644 13.280 22.794 0.000 +ATOM 352 CB THR A 182 59.034 13.234 22.803 0.000 +ATOM 353 CA ALA A 183 55.934 11.098 25.404 0.004 +ATOM 354 CB ALA A 183 55.877 11.275 26.119 0.007 +ATOM 355 CA LEU A 184 52.543 11.911 23.883 0.011 +ATOM 356 CB LEU A 184 50.978 13.058 23.590 0.001 +ATOM 357 CA GLU A 185 53.837 10.938 20.416 0.009 +ATOM 358 CB GLU A 185 55.062 11.578 18.492 0.006 +ATOM 359 CA THR A 186 55.019 7.579 21.728 0.001 +ATOM 360 CB THR A 186 56.158 7.276 22.462 0.007 +ATOM 361 CA ALA A 187 51.753 7.046 23.600 0.001 +ATOM 362 CB ALA A 187 51.469 7.381 24.194 0.005 +ATOM 363 CA LEU A 188 49.840 7.742 20.383 0.016 +ATOM 364 CB LEU A 188 49.243 9.594 20.099 0.002 +ATOM 365 CA LYS A 189 51.786 4.881 18.759 0.004 +ATOM 366 CB LYS A 189 54.008 5.733 17.670 0.002 +ATOM 367 CA GLY A 190 50.133 2.294 21.007 0.000 +ATOM 368 CA GLU A 191 46.842 0.932 22.285 0.013 +ATOM 369 CB GLU A 191 46.361 0.002 20.353 0.010 +ATOM 370 CA ASP A 192 46.571 1.939 25.941 0.021 +ATOM 371 CB ASP A 192 47.408 1.810 27.493 0.007 +ATOM 372 CA LYS A 193 43.953 4.751 26.284 0.012 +ATOM 373 CB LYS A 193 41.280 5.225 26.846 0.028 +ATOM 374 CA ALA A 194 44.942 5.372 29.879 0.006 +ATOM 375 CB ALA A 194 44.979 4.876 30.453 0.021 +ATOM 376 CA ALA A 195 48.507 5.924 28.678 0.001 +ATOM 377 CB ALA A 195 49.026 5.437 28.382 0.012 +ATOM 378 CA ILE A 196 47.406 8.332 25.997 0.015 +ATOM 379 CB ILE A 196 46.896 7.459 24.540 0.005 +ATOM 380 CA GLU A 197 45.198 10.051 28.593 0.017 +ATOM 381 CB GLU A 197 42.981 9.078 28.994 0.028 +ATOM 382 CA ALA A 198 48.013 10.100 31.126 0.044 +ATOM 383 CB ALA A 198 48.547 9.624 31.224 0.007 +ATOM 384 CA LYS A 199 50.496 11.991 29.031 0.028 +ATOM 385 CB LYS A 199 52.168 10.360 28.396 0.039 +ATOM 386 CA MET A 200 47.699 14.145 27.542 0.024 +ATOM 387 CB MET A 200 46.001 13.775 26.176 0.005 +ATOM 388 CA GLN A 201 47.313 15.247 31.150 0.017 +ATOM 389 CB GLN A 201 46.653 14.370 33.196 0.001 +ATOM 390 CA GLU A 202 51.135 15.623 31.357 0.001 +ATOM 391 CB GLU A 202 53.377 14.864 31.342 0.007 +ATOM 392 CA LEU A 203 51.052 18.119 28.507 0.001 +ATOM 393 CB LEU A 203 50.926 17.625 26.660 0.001 +ATOM 394 CA ALA A 204 48.093 19.901 30.098 0.011 +ATOM 395 CB ALA A 204 47.374 19.670 30.191 0.014 +ATOM 396 CA GLN A 205 49.966 20.032 33.412 0.014 +ATOM 397 CB GLN A 205 49.467 18.210 34.879 0.015 +ATOM 398 CA VAL A 206 52.956 21.830 31.840 0.004 +ATOM 399 CB VAL A 206 53.822 20.755 31.614 0.004 +ATOM 400 CA SER A 207 51.427 23.931 29.022 0.016 +ATOM 401 CB SER A 207 51.375 23.200 28.107 0.012 +ATOM 402 CA GLN A 208 50.163 26.703 31.247 0.033 +ATOM 403 CB GLN A 208 49.083 27.123 33.307 0.008 +ATOM 404 CA LYS A 209 52.407 29.415 29.893 0.011 +ATOM 405 CB LYS A 209 53.806 31.477 29.936 0.008 +ATOM 406 CA LEU A 210 52.141 28.370 26.259 0.007 +ATOM 407 CB LEU A 210 52.071 27.643 24.509 0.009 +ATOM 408 CA MET A 211 48.363 28.430 26.357 0.057 +ATOM 409 CB MET A 211 47.883 26.479 26.078 0.002 +ATOM 410 CA GLU A 212 48.689 31.904 27.833 0.013 +ATOM 411 CB GLU A 212 50.075 33.452 29.078 0.011 +ATOM 412 CA ILE A 213 50.899 33.077 24.953 0.001 +ATOM 413 CB ILE A 213 52.715 32.947 25.113 0.011 +ATOM 414 CA ALA A 214 49.046 31.086 22.307 0.001 +ATOM 415 CB ALA A 214 49.013 30.334 22.235 0.009 +ATOM 416 CA GLN A 215 45.797 32.655 23.519 0.001 +ATOM 417 CB GLN A 215 44.405 33.707 24.996 0.005 +TER +ATOM 418 CA ASN B 1 35.693 17.625 11.568 0.002 +ATOM 419 CB ASN B 1 35.685 19.279 12.046 0.008 +ATOM 420 CA ARG B 2 36.531 14.051 10.729 0.002 +ATOM 421 CB ARG B 2 35.572 11.872 12.674 0.003 +ATOM 422 CA LEU B 3 39.821 13.279 8.987 0.012 +ATOM 423 CB LEU B 3 40.834 14.475 9.947 0.035 +ATOM 424 CA LEU B 4 40.141 9.899 7.334 0.064 +ATOM 425 CB LEU B 4 38.751 9.729 8.373 0.046 +ATOM 426 CA LEU B 5 43.399 9.271 5.727 0.075 +ATOM 427 CB LEU B 5 44.437 8.200 7.050 0.018 +ATOM 428 CA THR B 6 46.025 8.859 2.955 0.009 +ATOM 429 CB THR B 6 47.010 9.729 2.219 0.031 +ATOM 430 CA GLY B 7 46.972 5.628 1.095 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.30 ENERGY 1.10405E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLY 151 1 16 +HELIX 3 H3 ASP 152 LYS 160 1 8 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 ILE 95 VAL 98 0 +SHEET 2 B5 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B6 2 SER 99 LYS 101 0 +SHEET 2 B6 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.036 +ATOM 2 CB VAL A 1 2.543 0.387 -0.302 0.012 +ATOM 3 CA LEU A 2 3.363 -3.813 0.000 0.246 +ATOM 4 CB LEU A 2 2.669 -5.523 -0.749 0.009 +ATOM 5 CA LEU A 3 7.095 -3.671 0.600 0.451 +ATOM 6 CB LEU A 3 7.665 -4.484 -0.658 0.254 +ATOM 7 CA LEU A 4 10.016 -1.285 0.454 0.004 +ATOM 8 CB LEU A 4 9.627 0.076 1.922 0.027 +ATOM 9 CA ASP A 5 13.468 -1.368 -1.169 0.004 +ATOM 10 CB ASP A 5 13.198 -1.262 -2.886 0.009 +ATOM 11 CA VAL A 6 15.817 -0.844 1.778 0.004 +ATOM 12 CB VAL A 6 15.033 -1.209 2.866 0.001 +ATOM 13 CA THR A 7 19.499 -0.932 2.645 0.006 +ATOM 14 CB THR A 7 20.193 0.268 2.712 0.000 +ATOM 15 CA PRO A 8 20.082 -3.924 4.904 0.021 +ATOM 16 CB PRO A 8 20.631 -4.270 3.701 0.001 +ATOM 17 CA LEU A 9 23.333 -2.623 6.355 0.028 +ATOM 18 CB LEU A 9 24.392 -4.246 6.678 0.002 +ATOM 19 CA SER A 10 24.748 0.860 6.925 0.286 +ATOM 20 CB SER A 10 24.859 1.107 8.008 0.003 +ATOM 21 CA LEU A 11 26.874 2.260 4.083 0.103 +ATOM 22 CB LEU A 11 26.053 1.593 2.387 0.038 +ATOM 23 CA GLY A 12 30.341 3.980 4.887 0.143 +ATOM 24 CA ILE A 13 34.096 5.498 4.534 0.228 +ATOM 25 CB ILE A 13 33.364 6.678 5.498 0.049 +ATOM 26 CA GLU A 14 36.877 5.365 7.184 0.642 +ATOM 27 CB GLU A 14 38.779 3.710 7.134 0.122 +ATOM 28 CA THR A 15 38.905 6.539 10.243 0.157 +ATOM 29 CB THR A 15 38.262 6.992 10.995 0.601 +ATOM 30 CA MET A 16 42.084 8.222 11.009 0.090 +ATOM 31 CB MET A 16 42.546 10.162 11.698 0.008 +ATOM 32 CA GLY A 17 42.821 5.243 13.210 0.005 +ATOM 33 CA GLY A 18 40.294 2.865 11.596 0.028 +ATOM 34 CA VAL A 19 36.602 3.499 12.430 0.081 +ATOM 35 CB VAL A 19 36.087 4.571 13.138 0.047 +ATOM 36 CA MET A 20 33.887 3.418 9.640 0.077 +ATOM 37 CB MET A 20 31.924 2.489 8.788 0.075 +ATOM 38 CA THR A 21 31.629 6.464 10.352 0.063 +ATOM 39 CB THR A 21 30.726 7.302 10.549 0.394 +ATOM 40 CA THR A 22 28.348 6.049 8.238 0.052 +ATOM 41 CB THR A 22 27.292 5.372 8.916 0.013 +ATOM 42 CA LEU A 23 26.895 8.108 5.333 0.005 +ATOM 43 CB LEU A 23 28.418 8.883 4.506 0.001 +ATOM 44 CA ILE A 24 23.945 5.777 4.877 0.026 +ATOM 45 CB ILE A 24 23.412 5.945 3.168 0.004 +ATOM 46 CA ALA A 25 22.181 4.205 7.875 0.075 +ATOM 47 CB ALA A 25 21.868 4.679 8.329 0.012 +ATOM 48 CA LYS A 26 20.718 0.668 8.278 0.101 +ATOM 49 CB LYS A 26 20.380 -1.247 10.078 0.017 +ATOM 50 CA ASN A 27 17.217 0.051 6.946 0.014 +ATOM 51 CB ASN A 27 16.908 -1.120 8.193 0.003 +ATOM 52 CA THR A 28 17.341 3.195 4.798 0.031 +ATOM 53 CB THR A 28 18.155 4.313 4.913 0.002 +ATOM 54 CA THR A 29 14.828 3.274 1.944 0.051 +ATOM 55 CB THR A 29 13.534 3.624 2.220 0.013 +ATOM 56 CA ILE A 30 16.266 3.481 -1.474 0.026 +ATOM 57 CB ILE A 30 17.381 2.237 -1.952 0.026 +ATOM 58 CA PRO A 31 16.662 6.522 -3.780 0.071 +ATOM 59 CB PRO A 31 15.664 6.305 -4.520 0.019 +ATOM 60 CA THR A 32 18.962 8.103 -1.304 0.033 +ATOM 61 CB THR A 32 19.123 7.517 -0.119 0.015 +ATOM 62 CA LYS A 33 21.470 11.006 -1.493 0.007 +ATOM 63 CB LYS A 33 22.334 12.618 -3.404 0.029 +ATOM 64 CA HIS A 34 23.484 11.582 1.702 0.055 +ATOM 65 CB HIS A 34 22.048 10.606 3.005 0.009 +ATOM 66 CA SER A 35 26.508 13.829 2.286 0.079 +ATOM 67 CB SER A 35 26.412 14.338 1.315 0.038 +ATOM 68 CA GLN A 36 29.428 14.590 4.448 0.132 +ATOM 69 CB GLN A 36 29.765 13.815 6.591 0.013 +ATOM 70 CA VAL A 37 32.325 16.748 5.385 0.043 +ATOM 71 CB VAL A 37 32.583 17.897 4.839 0.410 +ATOM 72 CA PHE A 38 35.601 15.326 6.584 0.058 +ATOM 73 CB PHE A 38 34.391 13.600 5.539 0.035 +ATOM 74 CA SER A 39 39.108 16.505 5.721 0.010 +ATOM 75 CB SER A 39 39.576 17.480 5.711 0.048 +ATOM 76 CA THR A 40 42.739 15.680 5.359 0.005 +ATOM 77 CB THR A 40 43.818 16.265 4.707 0.010 +ATOM 78 CA ALA A 41 44.739 14.221 8.248 0.510 +ATOM 79 CB ALA A 41 44.702 13.551 8.323 0.081 +ATOM 80 CA GLU A 42 48.017 15.875 7.853 0.453 +ATOM 81 CB GLU A 42 49.096 14.705 7.158 0.302 +ATOM 82 CA ASP A 43 49.935 18.819 6.550 0.020 +ATOM 83 CB ASP A 43 50.167 19.739 8.059 0.008 +ATOM 84 CA ASN A 44 50.410 18.809 2.779 0.001 +ATOM 85 CB ASN A 44 51.751 19.326 1.955 0.002 +ATOM 86 CA GLN A 45 48.597 15.452 2.531 0.053 +ATOM 87 CB GLN A 45 47.281 13.887 3.515 0.002 +ATOM 88 CA SER A 46 48.444 15.768 -1.191 0.045 +ATOM 89 CB SER A 46 49.045 15.498 -2.044 0.125 +ATOM 90 CA ALA A 47 46.078 13.008 -2.127 0.053 +ATOM 91 CB ALA A 47 46.624 13.214 -2.649 0.169 +ATOM 92 CA VAL A 48 45.214 9.472 -1.986 0.085 +ATOM 93 CB VAL A 48 44.231 10.229 -0.896 0.307 +ATOM 94 CA SER A 49 42.287 8.116 -0.291 0.778 +ATOM 95 CB SER A 49 42.618 7.050 0.223 0.048 +ATOM 96 CA ILE A 50 39.015 6.277 0.362 0.203 +ATOM 97 CB ILE A 50 37.952 7.341 -0.433 0.081 +ATOM 98 CA HIS A 51 37.646 2.838 1.118 0.139 +ATOM 99 CB HIS A 51 38.234 1.028 2.502 0.103 +ATOM 100 CA VAL A 52 33.976 1.719 0.915 0.017 +ATOM 101 CB VAL A 52 33.116 2.448 0.252 0.082 +ATOM 102 CA LEU A 53 32.566 -0.489 3.647 0.030 +ATOM 103 CB LEU A 53 33.943 -0.752 5.004 0.008 +ATOM 104 CA GLN A 54 29.003 -1.822 4.098 0.042 +ATOM 105 CB GLN A 54 27.594 -3.405 3.113 0.008 +ATOM 106 CA GLY A 55 27.950 -1.907 7.716 0.019 +ATOM 107 CA GLU A 56 27.623 -2.330 11.414 0.019 +ATOM 108 CB GLU A 56 25.425 -2.096 11.202 0.006 +ATOM 109 CA ARG A 57 31.026 -2.512 12.994 0.039 +ATOM 110 CB ARG A 57 31.869 -5.131 14.298 0.000 +ATOM 111 CA LYS A 58 32.837 0.550 14.315 0.042 +ATOM 112 CB LYS A 58 30.943 1.023 15.770 0.023 +ATOM 113 CA ARG A 59 36.244 -1.027 13.497 0.029 +ATOM 114 CB ARG A 59 38.515 -2.465 15.150 0.006 +ATOM 115 CA ALA A 60 36.470 -0.400 9.699 0.008 +ATOM 116 CB ALA A 60 36.981 0.041 9.373 0.010 +ATOM 117 CA ALA A 61 38.368 -3.635 9.191 0.003 +ATOM 118 CB ALA A 61 38.961 -3.712 9.626 0.001 +ATOM 119 CA ASP A 62 35.429 -5.486 10.713 0.005 +ATOM 120 CB ASP A 62 35.880 -5.625 12.382 0.005 +ATOM 121 CA ASN A 63 33.067 -4.327 7.937 0.007 +ATOM 122 CB ASN A 63 32.408 -2.974 8.764 0.007 +ATOM 123 CA LYS A 64 32.699 -5.411 4.271 0.010 +ATOM 124 CB LYS A 64 32.117 -6.854 2.270 0.004 +ATOM 125 CA SER A 65 35.020 -3.457 2.017 0.003 +ATOM 126 CB SER A 65 36.118 -3.376 1.752 0.002 +ATOM 127 CA LEU A 66 33.071 -2.592 -1.098 0.021 +ATOM 128 CB LEU A 66 31.243 -2.668 -0.527 0.004 +ATOM 129 CA GLY A 67 36.199 -1.098 -2.573 0.009 +ATOM 130 CA GLN A 68 38.690 1.691 -2.924 0.022 +ATOM 131 CB GLN A 68 40.542 1.612 -1.567 0.005 +ATOM 132 CA PHE A 69 39.319 5.178 -4.272 0.013 +ATOM 133 CB PHE A 69 37.468 6.465 -5.062 0.001 +ATOM 134 CA ASN A 70 41.753 8.058 -4.669 0.023 +ATOM 135 CB ASN A 70 43.225 7.259 -4.187 0.015 +ATOM 136 CA LEU A 71 40.890 11.671 -5.748 0.015 +ATOM 137 CB LEU A 71 40.017 13.364 -5.219 0.029 +ATOM 138 CA ASP A 72 44.259 13.484 -5.840 0.093 +ATOM 139 CB ASP A 72 45.226 12.960 -7.229 0.011 +ATOM 140 CA GLY A 73 45.639 16.943 -6.611 0.013 +ATOM 141 CA ILE A 74 45.072 18.570 -3.087 0.095 +ATOM 142 CB ILE A 74 45.972 18.457 -1.592 0.046 +ATOM 143 CA ASN A 75 46.676 22.006 -2.892 0.028 +ATOM 144 CB ASN A 75 46.135 22.835 -4.347 0.019 +ATOM 145 CA PRO A 76 49.161 22.448 0.003 0.007 +ATOM 146 CB PRO A 76 49.827 22.995 -1.030 0.002 +ATOM 147 CA ALA A 77 47.146 23.214 3.122 0.003 +ATOM 148 CB ALA A 77 46.453 23.270 2.950 0.032 +ATOM 149 CA PRO A 78 47.259 22.743 6.874 0.054 +ATOM 150 CB PRO A 78 47.086 23.959 6.937 0.016 +ATOM 151 CA ARG A 79 45.633 19.692 8.526 0.042 +ATOM 152 CB ARG A 79 45.537 17.984 11.186 0.010 +ATOM 153 CA GLY A 80 41.860 19.751 8.588 0.053 +ATOM 154 CA MET A 81 41.438 22.613 6.143 0.011 +ATOM 155 CB MET A 81 42.263 24.481 6.743 0.014 +ATOM 156 CA PRO A 82 40.580 20.935 2.906 0.034 +ATOM 157 CB PRO A 82 41.711 20.753 2.872 0.131 +ATOM 158 CA GLN A 83 36.934 19.944 2.738 0.184 +ATOM 159 CB GLN A 83 36.217 22.103 2.377 0.040 +ATOM 160 CA ILE A 84 36.393 17.931 -0.449 0.145 +ATOM 161 CB ILE A 84 37.547 16.581 -0.409 0.010 +ATOM 162 CA GLU A 85 32.914 16.502 -0.996 0.083 +ATOM 163 CB GLU A 85 30.751 17.483 -1.237 0.099 +ATOM 164 CA VAL A 86 30.516 13.701 -0.204 0.225 +ATOM 165 CB VAL A 86 30.993 12.498 -0.758 0.033 +ATOM 166 CA THR A 87 27.606 11.892 -1.599 0.122 +ATOM 167 CB THR A 87 27.118 12.812 -2.287 0.174 +ATOM 168 CA PHE A 88 26.681 8.316 -1.081 0.072 +ATOM 169 CB PHE A 88 28.277 6.953 0.226 0.006 +ATOM 170 CA ASP A 89 24.071 8.089 -3.884 0.006 +ATOM 171 CB ASP A 89 23.375 8.834 -5.199 0.003 +ATOM 172 CA ILE A 90 21.891 4.999 -4.217 0.019 +ATOM 173 CB ILE A 90 22.026 3.848 -2.908 0.005 +ATOM 174 CA ASP A 91 19.570 5.138 -7.245 0.034 +ATOM 175 CB ASP A 91 20.358 4.419 -8.657 0.002 +ATOM 176 CA ALA A 92 16.341 3.260 -7.905 0.013 +ATOM 177 CB ALA A 92 15.786 3.538 -8.353 0.003 +ATOM 178 CA ASP A 93 18.141 0.393 -9.692 0.011 +ATOM 179 CB ASP A 93 18.282 0.783 -11.418 0.011 +ATOM 180 CA GLY A 94 20.040 -0.166 -6.387 0.002 +ATOM 181 CA ILE A 95 23.291 1.305 -7.730 0.022 +ATOM 182 CB ILE A 95 23.598 1.034 -9.457 0.002 +ATOM 183 CA LEU A 96 25.706 2.851 -5.149 0.076 +ATOM 184 CB LEU A 96 26.527 3.060 -3.388 0.010 +ATOM 185 CA HIS A 97 27.360 5.911 -6.673 0.036 +ATOM 186 CB HIS A 97 26.125 5.831 -8.584 0.036 +ATOM 187 CA VAL A 98 30.358 7.562 -4.770 0.025 +ATOM 188 CB VAL A 98 31.058 7.195 -3.676 0.031 +ATOM 189 CA SER A 99 32.111 10.855 -5.155 0.075 +ATOM 190 CB SER A 99 31.617 11.349 -5.967 0.089 +ATOM 191 CA ALA A 100 34.600 13.709 -4.753 0.019 +ATOM 192 CB ALA A 100 35.210 13.833 -5.101 0.103 +ATOM 193 CA LYS A 101 35.266 17.448 -4.560 0.066 +ATOM 194 CB LYS A 101 33.188 18.042 -5.832 0.000 +ATOM 195 CA ASP A 102 36.284 20.938 -5.253 0.041 +ATOM 196 CB ASP A 102 36.793 22.420 -5.643 0.009 +ATOM 197 CA LYS A 103 35.396 23.399 -2.484 0.205 +ATOM 198 CB LYS A 103 33.790 22.158 -1.342 0.067 +ATOM 199 CA ASN A 104 38.886 24.026 -3.881 0.091 +ATOM 200 CB ASN A 104 40.511 24.550 -3.691 0.006 +ATOM 201 CA SER A 105 40.309 22.685 -7.001 0.024 +ATOM 202 CB SER A 105 40.951 22.039 -7.558 0.100 +ATOM 203 CA GLY A 106 37.277 21.222 -8.788 0.036 +ATOM 204 CA LYS A 107 38.540 17.638 -8.776 0.015 +ATOM 205 CB LYS A 107 41.028 17.906 -9.446 0.001 +ATOM 206 CA GLU A 108 35.987 14.818 -8.625 0.037 +ATOM 207 CB GLU A 108 33.735 14.415 -8.726 0.003 +ATOM 208 CA GLN A 109 36.576 11.109 -8.408 0.096 +ATOM 209 CB GLN A 109 38.446 10.601 -9.241 0.014 +ATOM 210 CA LYS A 110 33.994 8.400 -9.064 0.034 +ATOM 211 CB LYS A 110 31.654 9.400 -9.764 0.003 +ATOM 212 CA ILE A 111 33.359 4.875 -7.745 0.022 +ATOM 213 CB ILE A 111 33.879 3.900 -6.352 0.000 +ATOM 214 CA THR A 112 30.245 2.896 -8.823 0.001 +ATOM 215 CB THR A 112 29.512 3.259 -9.952 0.017 +ATOM 216 CA ILE A 113 29.017 -0.319 -7.264 0.004 +ATOM 217 CB ILE A 113 29.745 -0.110 -5.659 0.012 +ATOM 218 CA LYS A 114 26.499 -2.919 -8.631 0.001 +ATOM 219 CB LYS A 114 27.757 -4.802 -9.957 0.026 +ATOM 220 CA ALA A 115 23.523 -3.508 -6.294 0.020 +ATOM 221 CB ALA A 115 22.884 -3.373 -6.666 0.025 +ATOM 222 CA SER A 116 24.553 -7.148 -6.202 0.004 +ATOM 223 CB SER A 116 24.907 -7.618 -7.214 0.018 +ATOM 224 CA SER A 117 27.830 -6.197 -4.503 0.000 +ATOM 225 CB SER A 117 28.482 -5.544 -5.171 0.001 +ATOM 226 CA GLY A 118 28.262 -6.272 -0.726 0.010 +ATOM 227 CA LEU A 119 27.255 -8.938 1.777 0.046 +ATOM 228 CB LEU A 119 28.139 -8.690 3.484 0.008 +ATOM 229 CA ASN A 120 24.714 -11.792 1.041 0.515 +ATOM 230 CB ASN A 120 25.331 -13.440 1.228 0.003 +ATOM 231 CA GLU A 121 21.701 -12.008 3.116 0.452 +ATOM 232 CB GLU A 121 20.276 -12.789 2.520 0.271 +ATOM 233 CA ASP A 122 23.117 -14.663 5.352 0.075 +ATOM 234 CB ASP A 122 22.611 -16.362 4.990 0.010 +ATOM 235 CA GLU A 123 26.283 -12.488 5.825 0.117 +ATOM 236 CB GLU A 123 27.615 -12.861 3.878 0.037 +ATOM 237 CA ILE A 124 24.112 -9.418 6.552 0.336 +ATOM 238 CB ILE A 124 22.845 -9.183 5.347 0.005 +ATOM 239 CA GLN A 125 22.573 -11.349 9.195 0.397 +ATOM 240 CB GLN A 125 21.542 -12.809 9.151 0.283 +ATOM 241 CA LYS A 126 25.992 -12.140 10.655 0.169 +ATOM 242 CB LYS A 126 28.390 -13.278 10.457 0.005 +ATOM 243 CA MET A 127 26.891 -8.469 10.489 0.188 +ATOM 244 CB MET A 127 28.859 -8.741 10.214 0.023 +ATOM 245 CA VAL A 128 23.992 -7.875 12.820 0.079 +ATOM 246 CB VAL A 128 22.551 -7.648 12.461 0.025 +ATOM 247 CA ARG A 129 24.641 -11.060 14.818 0.041 +ATOM 248 CB ARG A 129 23.879 -13.789 13.313 0.024 +ATOM 249 CA ASP A 130 28.318 -9.914 15.361 0.043 +ATOM 250 CB ASP A 130 29.338 -11.080 14.539 0.010 +ATOM 251 CA ALA A 131 27.728 -6.226 15.858 0.383 +ATOM 252 CB ALA A 131 27.409 -5.813 15.362 0.042 +ATOM 253 CA GLU A 132 25.635 -6.780 18.765 0.441 +ATOM 254 CB GLU A 132 24.005 -7.438 18.627 0.303 +ATOM 255 CA ALA A 133 27.885 -9.464 20.052 0.036 +ATOM 256 CB ALA A 133 27.982 -10.132 19.787 0.006 +ATOM 257 CA ASN A 134 30.814 -6.976 20.190 0.066 +ATOM 258 CB ASN A 134 31.671 -8.102 19.118 0.037 +ATOM 259 CA ALA A 135 28.811 -3.823 20.981 0.351 +ATOM 260 CB ALA A 135 28.168 -3.912 21.248 0.031 +ATOM 261 CA GLU A 136 30.703 -3.018 24.001 0.312 +ATOM 262 CB GLU A 136 30.946 -4.154 25.369 0.212 +ATOM 263 CA ALA A 137 33.890 -3.842 22.131 0.023 +ATOM 264 CB ALA A 137 34.209 -4.435 21.985 0.017 +ATOM 265 CA ASP A 138 33.033 -1.186 19.526 0.018 +ATOM 266 CB ASP A 138 32.461 -2.199 18.333 0.014 +ATOM 267 CA ARG A 139 32.135 1.036 22.472 0.024 +ATOM 268 CB ARG A 139 30.184 2.406 24.437 0.010 +ATOM 269 CA LYS A 140 35.745 0.572 23.594 0.032 +ATOM 270 CB LYS A 140 35.961 -0.313 25.893 0.015 +ATOM 271 CA PHE A 141 37.365 0.741 20.134 0.536 +ATOM 272 CB PHE A 141 37.938 1.136 17.819 0.009 +ATOM 273 CA GLU A 142 35.680 3.849 19.316 0.402 +ATOM 274 CB GLU A 142 33.973 4.269 19.474 0.303 +ATOM 275 CA GLU A 143 36.489 5.267 22.799 0.064 +ATOM 276 CB GLU A 143 36.028 4.742 25.116 0.062 +ATOM 277 CA LEU A 144 40.311 4.872 22.190 0.002 +ATOM 278 CB LEU A 144 41.595 3.436 21.886 0.004 +ATOM 279 CA VAL A 145 39.791 6.386 18.747 0.016 +ATOM 280 CB VAL A 145 39.596 5.798 17.495 0.006 +ATOM 281 CA GLN A 146 38.311 9.637 20.119 0.018 +ATOM 282 CB GLN A 146 36.556 10.888 20.882 0.011 +ATOM 283 CA THR A 147 40.870 9.799 22.938 0.348 +ATOM 284 CB THR A 147 41.359 9.029 24.014 0.032 +ATOM 285 CA ARG A 148 43.884 9.392 20.904 0.522 +ATOM 286 CB ARG A 148 44.076 7.855 19.028 0.157 +ATOM 287 CA ASN A 149 42.311 11.457 17.998 0.101 +ATOM 288 CB ASN A 149 41.521 10.787 16.645 0.029 +ATOM 289 CA GLN A 150 41.935 14.465 20.404 0.023 +ATOM 290 CB GLN A 150 40.176 14.031 21.964 0.025 +ATOM 291 CA GLY A 151 45.660 14.260 21.394 0.016 +ATOM 292 CA ASP A 152 46.718 14.035 17.767 0.007 +ATOM 293 CB ASP A 152 46.855 13.556 16.079 0.005 +ATOM 294 CA HIS A 153 45.052 17.469 17.805 0.006 +ATOM 295 CB HIS A 153 43.689 19.156 18.113 0.009 +ATOM 296 CA LEU A 154 46.944 18.299 20.991 0.003 +ATOM 297 CB LEU A 154 46.571 18.221 22.927 0.003 +ATOM 298 CA LEU A 155 50.218 17.151 19.413 0.022 +ATOM 299 CB LEU A 155 51.483 15.753 18.990 0.002 +ATOM 300 CA HIS A 156 49.649 19.016 16.090 0.020 +ATOM 301 CB HIS A 156 49.223 19.073 13.904 0.023 +ATOM 302 CA SER A 157 48.316 22.180 17.782 0.028 +ATOM 303 CB SER A 157 47.211 22.240 18.009 0.001 +ATOM 304 CA THR A 158 50.990 22.091 20.406 0.081 +ATOM 305 CB THR A 158 51.347 22.615 21.504 0.069 +ATOM 306 CA ARG A 159 53.792 21.413 17.938 0.873 +ATOM 307 CB ARG A 159 54.936 18.438 17.656 0.028 +ATOM 308 CA LYS A 160 53.173 24.469 15.901 0.431 +ATOM 309 CB LYS A 160 51.370 24.829 15.365 0.453 +ATOM 310 CA GLN A 161 51.841 26.637 18.852 0.187 +ATOM 311 CB GLN A 161 49.741 26.386 19.840 0.068 +ATOM 312 CA VAL A 162 55.392 26.692 20.451 0.584 +ATOM 313 CB VAL A 162 56.072 25.402 20.706 0.023 +ATOM 314 CA GLU A 163 56.901 27.384 17.279 0.791 +ATOM 315 CB GLU A 163 56.746 27.039 15.622 0.346 +ATOM 316 CA GLU A 164 55.125 30.534 16.816 0.259 +ATOM 317 CB GLU A 164 53.406 30.698 16.480 0.290 +ATOM 318 CA ALA A 165 55.678 31.683 20.313 0.009 +ATOM 319 CB ALA A 165 55.484 31.118 20.728 0.009 +ATOM 320 CA GLY A 166 59.399 31.198 19.610 0.002 +ATOM 321 CA ASP A 167 61.354 33.455 21.920 0.024 +ATOM 322 CB ASP A 167 62.752 33.979 21.067 0.002 +ATOM 323 CA LYS A 168 57.990 34.339 23.533 0.012 +ATOM 324 CB LYS A 168 56.115 35.600 22.130 0.017 +ATOM 325 CA LEU A 169 58.177 31.003 25.445 0.001 +ATOM 326 CB LEU A 169 57.619 29.186 25.071 0.006 +ATOM 327 CA PRO A 170 60.327 30.498 28.525 0.006 +ATOM 328 CB PRO A 170 59.218 31.108 29.051 0.001 +ATOM 329 CA ALA A 171 63.136 27.930 28.273 0.007 +ATOM 330 CB ALA A 171 63.852 28.063 28.493 0.018 +ATOM 331 CA ASP A 172 61.800 26.144 31.357 0.010 +ATOM 332 CB ASP A 172 62.457 26.896 32.829 0.012 +ATOM 333 CA ASP A 173 58.336 26.055 29.693 0.002 +ATOM 334 CB ASP A 173 57.575 27.442 30.428 0.002 +ATOM 335 CA LYS A 174 59.891 24.993 26.375 0.005 +ATOM 336 CB LYS A 174 60.829 25.107 23.972 0.007 +ATOM 337 CA THR A 175 61.664 22.012 27.894 0.023 +ATOM 338 CB THR A 175 62.881 22.130 28.554 0.005 +ATOM 339 CA ALA A 176 58.684 20.525 29.728 0.006 +ATOM 340 CB ALA A 176 58.574 20.820 30.414 0.014 +ATOM 341 CA ILE A 177 56.485 20.710 26.591 0.039 +ATOM 342 CB ILE A 177 55.957 22.091 27.371 0.010 +ATOM 343 CA GLU A 178 59.074 19.285 24.259 0.017 +ATOM 344 CB GLU A 178 60.081 20.787 22.748 0.026 +ATOM 345 CA SER A 179 59.402 16.314 26.674 0.002 +ATOM 346 CB SER A 179 60.173 16.530 27.557 0.009 +ATOM 347 CA ALA A 180 55.605 16.146 27.048 0.003 +ATOM 348 CB ALA A 180 55.130 16.427 27.535 0.007 +ATOM 349 CA LEU A 181 55.130 16.247 23.269 0.003 +ATOM 350 CB LEU A 181 54.741 18.014 22.473 0.010 +ATOM 351 CA THR A 182 57.616 13.433 22.696 0.000 +ATOM 352 CB THR A 182 59.008 13.392 22.704 0.000 +ATOM 353 CA ALA A 183 55.907 11.278 25.314 0.005 +ATOM 354 CB ALA A 183 55.849 11.465 26.030 0.007 +ATOM 355 CA LEU A 184 52.508 12.071 23.789 0.018 +ATOM 356 CB LEU A 184 50.955 13.219 23.492 0.002 +ATOM 357 CA GLU A 185 53.828 11.084 20.314 0.011 +ATOM 358 CB GLU A 185 55.035 11.699 18.410 0.011 +ATOM 359 CA THR A 186 54.989 7.737 21.679 0.001 +ATOM 360 CB THR A 186 56.132 7.434 22.414 0.007 +ATOM 361 CA ALA A 187 51.726 7.204 23.540 0.001 +ATOM 362 CB ALA A 187 51.444 7.548 24.142 0.003 +ATOM 363 CA LEU A 188 49.813 7.889 20.322 0.019 +ATOM 364 CB LEU A 188 49.220 9.731 20.027 0.003 +ATOM 365 CA LYS A 189 51.781 5.018 18.715 0.008 +ATOM 366 CB LYS A 189 53.978 5.854 17.629 0.004 +ATOM 367 CA GLY A 190 50.099 2.435 20.988 0.001 +ATOM 368 CA GLU A 191 46.821 1.093 22.276 0.020 +ATOM 369 CB GLU A 191 46.340 0.141 20.341 0.010 +ATOM 370 CA ASP A 192 46.548 2.133 25.935 0.040 +ATOM 371 CB ASP A 192 47.377 2.011 27.472 0.011 +ATOM 372 CA LYS A 193 43.890 4.933 26.240 0.021 +ATOM 373 CB LYS A 193 41.270 5.406 26.798 0.050 +ATOM 374 CA ALA A 194 44.927 5.589 29.840 0.012 +ATOM 375 CB ALA A 194 44.954 5.103 30.406 0.025 +ATOM 376 CA ALA A 195 48.485 6.122 28.637 0.002 +ATOM 377 CB ALA A 195 48.993 5.638 28.330 0.011 +ATOM 378 CA ILE A 196 47.375 8.522 25.931 0.032 +ATOM 379 CB ILE A 196 46.872 7.636 24.479 0.005 +ATOM 380 CA GLU A 197 45.146 10.236 28.520 0.035 +ATOM 381 CB GLU A 197 42.972 9.287 28.921 0.045 +ATOM 382 CA ALA A 198 47.983 10.322 31.039 0.059 +ATOM 383 CB ALA A 198 48.528 9.842 31.153 0.009 +ATOM 384 CA LYS A 199 50.461 12.192 28.993 0.040 +ATOM 385 CB LYS A 199 52.155 10.544 28.311 0.048 +ATOM 386 CA MET A 200 47.665 14.371 27.393 0.018 +ATOM 387 CB MET A 200 45.974 13.963 26.068 0.003 +ATOM 388 CA GLN A 201 47.283 15.457 31.063 0.019 +ATOM 389 CB GLN A 201 46.628 14.603 33.086 0.002 +ATOM 390 CA GLU A 202 51.113 15.835 31.232 0.002 +ATOM 391 CB GLU A 202 53.340 15.086 31.229 0.015 +ATOM 392 CA LEU A 203 51.016 18.321 28.381 0.001 +ATOM 393 CB LEU A 203 50.896 17.812 26.528 0.001 +ATOM 394 CA ALA A 204 48.080 20.112 29.943 0.015 +ATOM 395 CB ALA A 204 47.356 19.876 30.051 0.019 +ATOM 396 CA GLN A 205 49.937 20.251 33.278 0.019 +ATOM 397 CB GLN A 205 49.439 18.468 34.737 0.024 +ATOM 398 CA VAL A 206 52.912 22.067 31.679 0.004 +ATOM 399 CB VAL A 206 53.796 20.973 31.462 0.002 +ATOM 400 CA SER A 207 51.408 24.122 28.837 0.024 +ATOM 401 CB SER A 207 51.354 23.393 27.927 0.011 +ATOM 402 CA GLN A 208 50.116 26.930 31.082 0.047 +ATOM 403 CB GLN A 208 49.061 27.358 33.097 0.010 +ATOM 404 CA LYS A 209 52.374 29.621 29.673 0.009 +ATOM 405 CB LYS A 209 53.781 31.695 29.697 0.011 +ATOM 406 CA LEU A 210 52.103 28.548 26.048 0.011 +ATOM 407 CB LEU A 210 52.041 27.806 24.298 0.010 +ATOM 408 CA MET A 211 48.347 28.637 26.143 0.093 +ATOM 409 CB MET A 211 47.855 26.655 25.882 0.004 +ATOM 410 CA GLU A 212 48.681 32.122 27.604 0.025 +ATOM 411 CB GLU A 212 50.043 33.650 28.822 0.019 +ATOM 412 CA ILE A 213 50.875 33.243 24.708 0.002 +ATOM 413 CB ILE A 213 52.680 33.115 24.873 0.015 +ATOM 414 CA ALA A 214 49.018 31.241 22.079 0.003 +ATOM 415 CB ALA A 214 48.993 30.491 22.016 0.009 +ATOM 416 CA GLN A 215 45.765 32.822 23.280 0.001 +ATOM 417 CB GLN A 215 44.384 33.879 24.744 0.006 +TER +ATOM 418 CA ASN B 1 35.658 17.715 11.437 0.002 +ATOM 419 CB ASN B 1 35.654 19.354 11.908 0.007 +ATOM 420 CA ARG B 2 36.507 14.101 10.625 0.005 +ATOM 421 CB ARG B 2 35.550 11.955 12.582 0.004 +ATOM 422 CA LEU B 3 39.783 13.353 8.892 0.025 +ATOM 423 CB LEU B 3 40.813 14.557 9.849 0.056 +ATOM 424 CA LEU B 4 40.113 9.942 7.233 0.108 +ATOM 425 CB LEU B 4 38.698 9.782 8.301 0.089 +ATOM 426 CA LEU B 5 43.423 9.292 5.654 0.114 +ATOM 427 CB LEU B 5 44.422 8.247 6.980 0.023 +ATOM 428 CA THR B 6 46.003 8.861 2.880 0.011 +ATOM 429 CB THR B 6 46.971 9.725 2.154 0.046 +ATOM 430 CA GLY B 7 46.934 5.657 1.070 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.40 ENERGY 5.49592E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 ALA 47 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B5 2 ILE 95 VAL 98 0 +SHEET 2 B5 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B6 2 SER 99 LYS 101 0 +SHEET 2 B6 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.045 +ATOM 2 CB VAL A 1 2.506 0.395 -0.312 0.011 +ATOM 3 CA LEU A 2 3.320 -3.837 0.000 0.307 +ATOM 4 CB LEU A 2 2.641 -5.518 -0.712 0.013 +ATOM 5 CA LEU A 3 7.024 -3.602 0.736 0.549 +ATOM 6 CB LEU A 3 7.658 -4.516 -0.664 0.324 +ATOM 7 CA LEU A 4 9.987 -1.261 0.461 0.007 +ATOM 8 CB LEU A 4 9.600 0.088 1.900 0.035 +ATOM 9 CA ASP A 5 13.441 -1.380 -1.170 0.005 +ATOM 10 CB ASP A 5 13.172 -1.281 -2.872 0.010 +ATOM 11 CA VAL A 6 15.787 -0.822 1.775 0.006 +ATOM 12 CB VAL A 6 15.001 -1.182 2.869 0.001 +ATOM 13 CA THR A 7 19.462 -0.907 2.642 0.006 +ATOM 14 CB THR A 7 20.164 0.295 2.702 0.001 +ATOM 15 CA PRO A 8 20.068 -3.874 4.926 0.017 +ATOM 16 CB PRO A 8 20.600 -4.235 3.737 0.002 +ATOM 17 CA LEU A 9 23.292 -2.598 6.370 0.035 +ATOM 18 CB LEU A 9 24.360 -4.185 6.712 0.002 +ATOM 19 CA SER A 10 24.738 0.932 6.888 0.262 +ATOM 20 CB SER A 10 24.835 1.178 7.992 0.004 +ATOM 21 CA LEU A 11 26.916 2.340 4.097 0.174 +ATOM 22 CB LEU A 11 26.038 1.628 2.378 0.053 +ATOM 23 CA GLY A 12 30.311 4.003 4.804 0.164 +ATOM 24 CA ILE A 13 33.999 5.523 4.536 0.269 +ATOM 25 CB ILE A 13 33.314 6.734 5.450 0.086 +ATOM 26 CA GLU A 14 36.862 5.362 7.062 0.762 +ATOM 27 CB GLU A 14 38.720 3.786 7.081 0.121 +ATOM 28 CA THR A 15 38.985 6.633 10.156 0.179 +ATOM 29 CB THR A 15 38.234 7.141 10.988 0.610 +ATOM 30 CA MET A 16 42.009 8.269 10.935 0.039 +ATOM 31 CB MET A 16 42.511 10.265 11.607 0.001 +ATOM 32 CA GLY A 17 42.798 5.376 13.155 0.004 +ATOM 33 CA GLY A 18 40.251 2.960 11.576 0.025 +ATOM 34 CA VAL A 19 36.559 3.617 12.368 0.089 +ATOM 35 CB VAL A 19 36.038 4.675 13.098 0.070 +ATOM 36 CA MET A 20 33.862 3.443 9.606 0.101 +ATOM 37 CB MET A 20 31.918 2.555 8.770 0.082 +ATOM 38 CA THR A 21 31.614 6.561 10.275 0.075 +ATOM 39 CB THR A 21 30.638 7.425 10.479 0.449 +ATOM 40 CA THR A 22 28.354 6.132 8.206 0.070 +ATOM 41 CB THR A 22 27.272 5.458 8.868 0.019 +ATOM 42 CA LEU A 23 26.863 8.148 5.271 0.006 +ATOM 43 CB LEU A 23 28.392 8.923 4.427 0.002 +ATOM 44 CA ILE A 24 23.916 5.817 4.806 0.035 +ATOM 45 CB ILE A 24 23.379 5.970 3.113 0.004 +ATOM 46 CA ALA A 25 22.148 4.251 7.831 0.083 +ATOM 47 CB ALA A 25 21.828 4.752 8.289 0.014 +ATOM 48 CA LYS A 26 20.663 0.725 8.295 0.104 +ATOM 49 CB LYS A 26 20.347 -1.148 10.073 0.022 +ATOM 50 CA ASN A 27 17.198 0.093 6.963 0.012 +ATOM 51 CB ASN A 27 16.884 -1.044 8.195 0.004 +ATOM 52 CA THR A 28 17.308 3.250 4.761 0.007 +ATOM 53 CB THR A 28 18.129 4.360 4.868 0.002 +ATOM 54 CA THR A 29 14.819 3.293 1.896 0.027 +ATOM 55 CB THR A 29 13.496 3.651 2.180 0.013 +ATOM 56 CA ILE A 30 16.215 3.441 -1.470 0.009 +ATOM 57 CB ILE A 30 17.349 2.212 -1.969 0.011 +ATOM 58 CA PRO A 31 16.641 6.534 -3.862 0.065 +ATOM 59 CB PRO A 31 15.625 6.276 -4.586 0.020 +ATOM 60 CA THR A 32 18.931 8.102 -1.375 0.058 +ATOM 61 CB THR A 32 19.094 7.518 -0.175 0.022 +ATOM 62 CA LYS A 33 21.469 11.021 -1.601 0.005 +ATOM 63 CB LYS A 33 22.309 12.592 -3.501 0.028 +ATOM 64 CA HIS A 34 23.434 11.584 1.597 0.072 +ATOM 65 CB HIS A 34 22.021 10.636 2.899 0.010 +ATOM 66 CA SER A 35 26.457 13.837 2.159 0.101 +ATOM 67 CB SER A 35 26.380 14.357 1.166 0.051 +ATOM 68 CA GLN A 36 29.395 14.598 4.348 0.170 +ATOM 69 CB GLN A 36 29.726 13.871 6.463 0.014 +ATOM 70 CA VAL A 37 32.285 16.826 5.283 0.042 +ATOM 71 CB VAL A 37 32.565 18.006 4.661 0.534 +ATOM 72 CA PHE A 38 35.556 15.341 6.430 0.071 +ATOM 73 CB PHE A 38 34.380 13.638 5.419 0.058 +ATOM 74 CA SER A 39 39.090 16.556 5.567 0.007 +ATOM 75 CB SER A 39 39.559 17.551 5.553 0.055 +ATOM 76 CA THR A 40 42.712 15.724 5.215 0.010 +ATOM 77 CB THR A 40 43.796 16.311 4.555 0.014 +ATOM 78 CA ALA A 41 44.700 14.286 8.115 0.693 +ATOM 79 CB ALA A 41 44.664 13.593 8.201 0.131 +ATOM 80 CA GLU A 42 47.900 16.063 7.769 0.583 +ATOM 81 CB GLU A 42 49.108 14.732 7.002 0.412 +ATOM 82 CA ASP A 43 49.931 18.866 6.401 0.022 +ATOM 83 CB ASP A 43 50.138 19.801 7.883 0.009 +ATOM 84 CA ASN A 44 50.384 18.838 2.598 0.006 +ATOM 85 CB ASN A 44 51.725 19.348 1.782 0.002 +ATOM 86 CA GLN A 45 48.559 15.467 2.414 0.051 +ATOM 87 CB GLN A 45 47.251 13.924 3.390 0.003 +ATOM 88 CA SER A 46 48.424 15.792 -1.313 0.106 +ATOM 89 CB SER A 46 49.041 15.492 -2.208 0.152 +ATOM 90 CA ALA A 47 46.039 13.014 -2.264 0.091 +ATOM 91 CB ALA A 47 46.556 13.181 -2.772 0.161 +ATOM 92 CA VAL A 48 45.204 9.483 -2.075 0.169 +ATOM 93 CB VAL A 48 44.247 10.214 -1.030 0.438 +ATOM 94 CA SER A 49 42.227 8.066 -0.298 0.766 +ATOM 95 CB SER A 49 42.594 7.073 0.160 0.028 +ATOM 96 CA ILE A 50 38.923 6.200 0.311 0.237 +ATOM 97 CB ILE A 50 37.896 7.339 -0.511 0.076 +ATOM 98 CA HIS A 51 37.668 2.851 1.126 0.191 +ATOM 99 CB HIS A 51 38.209 1.082 2.477 0.095 +ATOM 100 CA VAL A 52 33.959 1.709 0.903 0.020 +ATOM 101 CB VAL A 52 33.063 2.460 0.209 0.092 +ATOM 102 CA LEU A 53 32.529 -0.442 3.663 0.037 +ATOM 103 CB LEU A 53 33.906 -0.707 4.999 0.010 +ATOM 104 CA GLN A 54 28.964 -1.815 4.064 0.054 +ATOM 105 CB GLN A 54 27.573 -3.371 3.138 0.011 +ATOM 106 CA GLY A 55 27.925 -1.826 7.733 0.017 +ATOM 107 CA GLU A 56 27.581 -2.235 11.448 0.026 +ATOM 108 CB GLU A 56 25.388 -1.996 11.219 0.010 +ATOM 109 CA ARG A 57 31.011 -2.414 13.010 0.055 +ATOM 110 CB ARG A 57 31.840 -5.005 14.336 0.000 +ATOM 111 CA LYS A 58 32.828 0.681 14.279 0.062 +ATOM 112 CB LYS A 58 30.903 1.166 15.766 0.028 +ATOM 113 CA ARG A 59 36.235 -0.927 13.510 0.039 +ATOM 114 CB ARG A 59 38.479 -2.327 15.162 0.010 +ATOM 115 CA ALA A 60 36.439 -0.315 9.713 0.011 +ATOM 116 CB ALA A 60 36.943 0.122 9.375 0.014 +ATOM 117 CA ALA A 61 38.330 -3.552 9.219 0.003 +ATOM 118 CB ALA A 61 38.934 -3.624 9.653 0.001 +ATOM 119 CA ASP A 62 35.399 -5.391 10.759 0.005 +ATOM 120 CB ASP A 62 35.843 -5.513 12.422 0.006 +ATOM 121 CA ASN A 63 33.033 -4.259 7.977 0.009 +ATOM 122 CB ASN A 63 32.379 -2.904 8.785 0.008 +ATOM 123 CA LYS A 64 32.677 -5.368 4.322 0.013 +ATOM 124 CB LYS A 64 32.086 -6.837 2.323 0.004 +ATOM 125 CA SER A 65 34.999 -3.432 2.045 0.004 +ATOM 126 CB SER A 65 36.089 -3.363 1.776 0.002 +ATOM 127 CA LEU A 66 33.031 -2.607 -1.073 0.025 +ATOM 128 CB LEU A 66 31.208 -2.671 -0.512 0.005 +ATOM 129 CA GLY A 67 36.157 -1.122 -2.591 0.015 +ATOM 130 CA GLN A 68 38.694 1.670 -2.926 0.025 +ATOM 131 CB GLN A 68 40.511 1.605 -1.591 0.005 +ATOM 132 CA PHE A 69 39.252 5.169 -4.324 0.024 +ATOM 133 CB PHE A 69 37.440 6.425 -5.120 0.002 +ATOM 134 CA ASN A 70 41.741 8.007 -4.753 0.027 +ATOM 135 CB ASN A 70 43.184 7.231 -4.260 0.023 +ATOM 136 CA LEU A 71 40.875 11.641 -5.837 0.010 +ATOM 137 CB LEU A 71 40.000 13.309 -5.337 0.037 +ATOM 138 CA ASP A 72 44.232 13.434 -5.979 0.050 +ATOM 139 CB ASP A 72 45.191 12.905 -7.337 0.011 +ATOM 140 CA GLY A 73 45.617 16.850 -6.776 0.013 +ATOM 141 CA ILE A 74 45.024 18.601 -3.225 0.067 +ATOM 142 CB ILE A 74 45.947 18.459 -1.742 0.028 +ATOM 143 CA ASN A 75 46.639 21.978 -3.102 0.023 +ATOM 144 CB ASN A 75 46.107 22.788 -4.541 0.022 +ATOM 145 CA PRO A 76 49.139 22.447 -0.209 0.010 +ATOM 146 CB PRO A 76 49.800 22.990 -1.235 0.001 +ATOM 147 CA ALA A 77 47.116 23.257 2.919 0.006 +ATOM 148 CB ALA A 77 46.405 23.298 2.743 0.037 +ATOM 149 CA PRO A 78 47.240 22.788 6.679 0.087 +ATOM 150 CB PRO A 78 47.056 24.034 6.726 0.019 +ATOM 151 CA ARG A 79 45.601 19.744 8.381 0.045 +ATOM 152 CB ARG A 79 45.507 18.089 11.016 0.016 +ATOM 153 CA GLY A 80 41.827 19.831 8.421 0.026 +ATOM 154 CA MET A 81 41.394 22.642 5.908 0.005 +ATOM 155 CB MET A 81 42.231 24.545 6.519 0.009 +ATOM 156 CA PRO A 82 40.574 20.999 2.749 0.066 +ATOM 157 CB PRO A 82 41.719 20.783 2.692 0.148 +ATOM 158 CA GLN A 83 36.849 19.960 2.524 0.126 +ATOM 159 CB GLN A 83 36.175 22.116 2.170 0.030 +ATOM 160 CA ILE A 84 36.342 17.923 -0.569 0.130 +ATOM 161 CB ILE A 84 37.515 16.572 -0.550 0.011 +ATOM 162 CA GLU A 85 32.909 16.570 -1.149 0.086 +ATOM 163 CB GLU A 85 30.749 17.489 -1.390 0.089 +ATOM 164 CA VAL A 86 30.505 13.660 -0.297 0.184 +ATOM 165 CB VAL A 86 30.982 12.490 -0.861 0.056 +ATOM 166 CA THR A 87 27.544 11.837 -1.707 0.164 +ATOM 167 CB THR A 87 27.064 12.818 -2.432 0.234 +ATOM 168 CA PHE A 88 26.678 8.281 -1.135 0.111 +ATOM 169 CB PHE A 88 28.241 6.962 0.156 0.011 +ATOM 170 CA ASP A 89 24.037 8.041 -3.947 0.006 +ATOM 171 CB ASP A 89 23.347 8.792 -5.285 0.003 +ATOM 172 CA ILE A 90 21.857 4.978 -4.265 0.023 +ATOM 173 CB ILE A 90 21.991 3.824 -2.942 0.006 +ATOM 174 CA ASP A 91 19.557 5.062 -7.320 0.043 +ATOM 175 CB ASP A 91 20.325 4.349 -8.696 0.004 +ATOM 176 CA ALA A 92 16.304 3.192 -7.944 0.013 +ATOM 177 CB ALA A 92 15.761 3.468 -8.384 0.005 +ATOM 178 CA ASP A 93 18.121 0.327 -9.713 0.014 +ATOM 179 CB ASP A 93 18.258 0.687 -11.418 0.018 +ATOM 180 CA GLY A 94 20.001 -0.228 -6.400 0.001 +ATOM 181 CA ILE A 95 23.269 1.245 -7.737 0.016 +ATOM 182 CB ILE A 95 23.566 0.958 -9.467 0.002 +ATOM 183 CA LEU A 96 25.690 2.824 -5.183 0.067 +ATOM 184 CB LEU A 96 26.502 3.041 -3.423 0.006 +ATOM 185 CA HIS A 97 27.286 5.833 -6.768 0.065 +ATOM 186 CB HIS A 97 26.096 5.754 -8.620 0.045 +ATOM 187 CA VAL A 98 30.346 7.541 -4.835 0.005 +ATOM 188 CB VAL A 98 31.041 7.167 -3.734 0.020 +ATOM 189 CA SER A 99 32.083 10.791 -5.244 0.046 +ATOM 190 CB SER A 99 31.574 11.313 -6.095 0.110 +ATOM 191 CA ALA A 100 34.546 13.666 -4.849 0.025 +ATOM 192 CB ALA A 100 35.208 13.796 -5.240 0.086 +ATOM 193 CA LYS A 101 35.245 17.411 -4.718 0.086 +ATOM 194 CB LYS A 101 33.158 17.993 -5.992 0.001 +ATOM 195 CA ASP A 102 36.221 20.852 -5.410 0.014 +ATOM 196 CB ASP A 102 36.758 22.384 -5.841 0.017 +ATOM 197 CA LYS A 103 35.375 23.401 -2.716 0.222 +ATOM 198 CB LYS A 103 33.738 22.141 -1.525 0.078 +ATOM 199 CA ASN A 104 38.928 24.016 -4.089 0.085 +ATOM 200 CB ASN A 104 40.486 24.525 -3.908 0.005 +ATOM 201 CA SER A 105 40.249 22.647 -7.186 0.016 +ATOM 202 CB SER A 105 40.943 21.956 -7.770 0.146 +ATOM 203 CA GLY A 106 37.260 21.148 -8.992 0.036 +ATOM 204 CA LYS A 107 38.531 17.569 -8.936 0.019 +ATOM 205 CB LYS A 107 40.995 17.827 -9.606 0.002 +ATOM 206 CA GLU A 108 35.943 14.745 -8.779 0.044 +ATOM 207 CB GLU A 108 33.707 14.341 -8.859 0.003 +ATOM 208 CA GLN A 109 36.522 11.039 -8.491 0.116 +ATOM 209 CB GLN A 109 38.428 10.518 -9.339 0.022 +ATOM 210 CA LYS A 110 33.926 8.335 -9.146 0.048 +ATOM 211 CB LYS A 110 31.630 9.316 -9.846 0.005 +ATOM 212 CA ILE A 111 33.328 4.806 -7.789 0.010 +ATOM 213 CB ILE A 111 33.850 3.848 -6.389 0.000 +ATOM 214 CA THR A 112 30.210 2.805 -8.849 0.002 +ATOM 215 CB THR A 112 29.482 3.166 -9.990 0.010 +ATOM 216 CA ILE A 113 28.998 -0.365 -7.274 0.005 +ATOM 217 CB ILE A 113 29.718 -0.148 -5.667 0.006 +ATOM 218 CA LYS A 114 26.466 -3.012 -8.609 0.003 +ATOM 219 CB LYS A 114 27.715 -4.876 -9.912 0.032 +ATOM 220 CA ALA A 115 23.500 -3.537 -6.279 0.018 +ATOM 221 CB ALA A 115 22.863 -3.416 -6.636 0.022 +ATOM 222 CA SER A 116 24.518 -7.203 -6.158 0.004 +ATOM 223 CB SER A 116 24.879 -7.681 -7.141 0.019 +ATOM 224 CA SER A 117 27.802 -6.232 -4.453 0.000 +ATOM 225 CB SER A 117 28.454 -5.585 -5.126 0.000 +ATOM 226 CA GLY A 118 28.230 -6.275 -0.677 0.019 +ATOM 227 CA LEU A 119 27.206 -8.924 1.847 0.071 +ATOM 228 CB LEU A 119 28.102 -8.653 3.552 0.010 +ATOM 229 CA ASN A 120 24.713 -11.814 1.112 0.724 +ATOM 230 CB ASN A 120 25.302 -13.420 1.334 0.008 +ATOM 231 CA GLU A 121 21.787 -11.894 3.282 0.584 +ATOM 232 CB GLU A 121 20.197 -12.786 2.604 0.397 +ATOM 233 CA ASP A 122 23.090 -14.643 5.469 0.091 +ATOM 234 CB ASP A 122 22.590 -16.307 5.127 0.019 +ATOM 235 CA GLU A 123 26.260 -12.448 5.893 0.183 +ATOM 236 CB GLU A 123 27.570 -12.822 3.997 0.055 +ATOM 237 CA ILE A 124 24.097 -9.358 6.588 0.446 +ATOM 238 CB ILE A 124 22.820 -9.130 5.413 0.014 +ATOM 239 CA GLN A 125 22.603 -11.165 9.333 0.455 +ATOM 240 CB GLN A 125 21.476 -12.772 9.264 0.402 +ATOM 241 CA LYS A 126 26.014 -12.081 10.735 0.161 +ATOM 242 CB LYS A 126 28.353 -13.182 10.566 0.009 +ATOM 243 CA MET A 127 26.740 -8.375 10.555 0.251 +ATOM 244 CB MET A 127 28.846 -8.657 10.285 0.046 +ATOM 245 CA VAL A 128 23.993 -7.743 12.876 0.032 +ATOM 246 CB VAL A 128 22.534 -7.531 12.523 0.021 +ATOM 247 CA ARG A 129 24.622 -10.953 14.890 0.067 +ATOM 248 CB ARG A 129 23.857 -13.657 13.432 0.039 +ATOM 249 CA ASP A 130 28.281 -9.797 15.439 0.079 +ATOM 250 CB ASP A 130 29.303 -10.943 14.631 0.011 +ATOM 251 CA ALA A 131 27.696 -6.101 15.875 0.526 +ATOM 252 CB ALA A 131 27.369 -5.667 15.389 0.065 +ATOM 253 CA GLU A 132 25.731 -6.544 18.845 0.571 +ATOM 254 CB GLU A 132 23.917 -7.291 18.682 0.440 +ATOM 255 CA ALA A 133 27.859 -9.317 20.141 0.044 +ATOM 256 CB ALA A 133 27.953 -9.967 19.864 0.010 +ATOM 257 CA ASN A 134 30.792 -6.808 20.219 0.137 +ATOM 258 CB ASN A 134 31.629 -7.920 19.188 0.043 +ATOM 259 CA ALA A 135 28.766 -3.679 20.992 0.481 +ATOM 260 CB ALA A 135 28.121 -3.722 21.283 0.050 +ATOM 261 CA GLU A 136 30.676 -2.704 23.926 0.431 +ATOM 262 CB GLU A 136 30.927 -3.961 25.440 0.312 +ATOM 263 CA ALA A 137 33.866 -3.662 22.172 0.019 +ATOM 264 CB ALA A 137 34.180 -4.259 22.017 0.030 +ATOM 265 CA ASP A 138 33.006 -1.023 19.535 0.022 +ATOM 266 CB ASP A 138 32.427 -2.049 18.341 0.016 +ATOM 267 CA ARG A 139 32.092 1.248 22.478 0.028 +ATOM 268 CB ARG A 139 30.162 2.616 24.403 0.013 +ATOM 269 CA LYS A 140 35.715 0.789 23.572 0.041 +ATOM 270 CB LYS A 140 35.936 -0.087 25.901 0.017 +ATOM 271 CA PHE A 141 37.339 0.892 20.097 0.673 +ATOM 272 CB PHE A 141 37.908 1.284 17.813 0.021 +ATOM 273 CA GLU A 142 35.803 4.029 19.280 0.524 +ATOM 274 CB GLU A 142 33.890 4.466 19.444 0.435 +ATOM 275 CA GLU A 143 36.441 5.440 22.775 0.086 +ATOM 276 CB GLU A 143 36.002 4.960 25.043 0.080 +ATOM 277 CA LEU A 144 40.265 5.058 22.141 0.011 +ATOM 278 CB LEU A 144 41.558 3.625 21.852 0.009 +ATOM 279 CA VAL A 145 39.766 6.565 18.691 0.019 +ATOM 280 CB VAL A 145 39.573 5.948 17.435 0.007 +ATOM 281 CA GLN A 146 38.286 9.822 20.028 0.019 +ATOM 282 CB GLN A 146 36.536 11.062 20.780 0.016 +ATOM 283 CA THR A 147 40.836 9.964 22.844 0.498 +ATOM 284 CB THR A 147 41.331 9.236 23.915 0.021 +ATOM 285 CA ARG A 148 43.821 9.701 20.905 0.669 +ATOM 286 CB ARG A 148 44.048 8.005 18.913 0.239 +ATOM 287 CA ASN A 149 42.313 11.587 17.924 0.130 +ATOM 288 CB ASN A 149 41.502 10.920 16.553 0.030 +ATOM 289 CA GLN A 150 41.899 14.629 20.294 0.035 +ATOM 290 CB GLN A 150 40.159 14.225 21.825 0.040 +ATOM 291 CA GLY A 151 45.613 14.445 21.264 0.022 +ATOM 292 CA ASP A 152 46.690 14.194 17.621 0.011 +ATOM 293 CB ASP A 152 46.826 13.700 15.965 0.008 +ATOM 294 CA HIS A 153 45.014 17.635 17.659 0.006 +ATOM 295 CB HIS A 153 43.668 19.310 17.946 0.011 +ATOM 296 CA LEU A 154 46.913 18.480 20.827 0.005 +ATOM 297 CB LEU A 154 46.542 18.424 22.761 0.003 +ATOM 298 CA LEU A 155 50.180 17.328 19.260 0.029 +ATOM 299 CB LEU A 155 51.455 15.920 18.846 0.003 +ATOM 300 CA HIS A 156 49.603 19.165 15.910 0.025 +ATOM 301 CB HIS A 156 49.189 19.197 13.751 0.034 +ATOM 302 CA SER A 157 48.284 22.322 17.575 0.041 +ATOM 303 CB SER A 157 47.182 22.394 17.812 0.001 +ATOM 304 CA THR A 158 50.964 22.265 20.188 0.111 +ATOM 305 CB THR A 158 51.331 22.817 21.325 0.095 +ATOM 306 CA ARG A 159 53.761 21.524 17.733 1.100 +ATOM 307 CB ARG A 159 54.897 18.606 17.492 0.029 +ATOM 308 CA LYS A 160 53.316 24.615 15.800 0.664 +ATOM 309 CB LYS A 160 51.273 24.990 15.145 0.613 +ATOM 310 CA GLN A 161 51.776 26.765 18.551 0.253 +ATOM 311 CB GLN A 161 49.721 26.549 19.584 0.081 +ATOM 312 CA VAL A 162 55.349 26.827 20.269 0.752 +ATOM 313 CB VAL A 162 56.029 25.590 20.493 0.054 +ATOM 314 CA GLU A 163 56.913 27.557 17.147 1.055 +ATOM 315 CB GLU A 163 56.720 27.162 15.320 0.527 +ATOM 316 CA GLU A 164 55.210 30.692 16.547 0.321 +ATOM 317 CB GLU A 164 53.318 30.847 16.197 0.439 +ATOM 318 CA ALA A 165 55.642 31.843 20.031 0.011 +ATOM 319 CB ALA A 165 55.452 31.291 20.465 0.019 +ATOM 320 CA GLY A 166 59.367 31.367 19.346 0.001 +ATOM 321 CA ASP A 167 61.328 33.645 21.625 0.022 +ATOM 322 CB ASP A 167 62.718 34.160 20.769 0.003 +ATOM 323 CA LYS A 168 57.943 34.559 23.214 0.015 +ATOM 324 CB LYS A 168 56.097 35.782 21.823 0.029 +ATOM 325 CA LEU A 169 58.153 31.225 25.187 0.000 +ATOM 326 CB LEU A 169 57.587 29.396 24.814 0.005 +ATOM 327 CA PRO A 170 60.295 30.739 28.244 0.004 +ATOM 328 CB PRO A 170 59.189 31.360 28.777 0.000 +ATOM 329 CA ALA A 171 63.099 28.173 28.035 0.009 +ATOM 330 CB ALA A 171 63.814 28.301 28.251 0.018 +ATOM 331 CA ASP A 172 61.769 26.427 31.131 0.011 +ATOM 332 CB ASP A 172 62.421 27.176 32.583 0.019 +ATOM 333 CA ASP A 173 58.309 26.311 29.477 0.003 +ATOM 334 CB ASP A 173 57.545 27.703 30.190 0.002 +ATOM 335 CA LYS A 174 59.867 25.215 26.139 0.004 +ATOM 336 CB LYS A 174 60.794 25.316 23.757 0.009 +ATOM 337 CA THR A 175 61.625 22.257 27.702 0.014 +ATOM 338 CB THR A 175 62.856 22.382 28.361 0.005 +ATOM 339 CA ALA A 176 58.662 20.799 29.561 0.005 +ATOM 340 CB ALA A 176 58.537 21.075 30.224 0.016 +ATOM 341 CA ILE A 177 56.459 20.915 26.394 0.042 +ATOM 342 CB ILE A 177 55.921 22.336 27.180 0.018 +ATOM 343 CA GLU A 178 59.066 19.507 24.072 0.023 +ATOM 344 CB GLU A 178 60.050 20.971 22.574 0.036 +ATOM 345 CA SER A 179 59.373 16.550 26.535 0.003 +ATOM 346 CB SER A 179 60.137 16.763 27.412 0.008 +ATOM 347 CA ALA A 180 55.585 16.374 26.893 0.004 +ATOM 348 CB ALA A 180 55.101 16.673 27.388 0.006 +ATOM 349 CA LEU A 181 55.095 16.462 23.124 0.004 +ATOM 350 CB LEU A 181 54.706 18.202 22.318 0.011 +ATOM 351 CA THR A 182 57.585 13.625 22.578 0.001 +ATOM 352 CB THR A 182 58.980 13.589 22.584 0.000 +ATOM 353 CA ALA A 183 55.875 11.502 25.205 0.008 +ATOM 354 CB ALA A 183 55.818 11.698 25.922 0.006 +ATOM 355 CA LEU A 184 52.474 12.270 23.672 0.023 +ATOM 356 CB LEU A 184 50.930 13.420 23.372 0.004 +ATOM 357 CA GLU A 185 53.816 11.268 20.195 0.012 +ATOM 358 CB GLU A 185 55.003 11.852 18.314 0.017 +ATOM 359 CA THR A 186 54.957 7.932 21.618 0.002 +ATOM 360 CB THR A 186 56.104 7.630 22.352 0.006 +ATOM 361 CA ALA A 187 51.693 7.403 23.466 0.002 +ATOM 362 CB ALA A 187 51.418 7.757 24.075 0.002 +ATOM 363 CA LEU A 188 49.788 8.069 20.246 0.018 +ATOM 364 CB LEU A 188 49.196 9.903 19.940 0.005 +ATOM 365 CA LYS A 189 51.771 5.192 18.663 0.013 +ATOM 366 CB LYS A 189 53.943 6.009 17.578 0.007 +ATOM 367 CA GLY A 190 50.067 2.616 20.958 0.001 +ATOM 368 CA GLU A 191 46.794 1.293 22.267 0.029 +ATOM 369 CB GLU A 191 46.314 0.315 20.325 0.008 +ATOM 370 CA ASP A 192 46.521 2.377 25.923 0.052 +ATOM 371 CB ASP A 192 47.342 2.258 27.443 0.017 +ATOM 372 CA LYS A 193 43.819 5.156 26.190 0.025 +ATOM 373 CB LYS A 193 41.263 5.630 26.739 0.072 +ATOM 374 CA ALA A 194 44.909 5.856 29.786 0.014 +ATOM 375 CB ALA A 194 44.925 5.380 30.347 0.026 +ATOM 376 CA ALA A 195 48.465 6.365 28.585 0.004 +ATOM 377 CB ALA A 195 48.956 5.886 28.269 0.012 +ATOM 378 CA ILE A 196 47.338 8.757 25.854 0.043 +ATOM 379 CB ILE A 196 46.845 7.855 24.405 0.005 +ATOM 380 CA GLU A 197 45.086 10.464 28.427 0.062 +ATOM 381 CB GLU A 197 42.964 9.544 28.830 0.061 +ATOM 382 CA ALA A 198 47.947 10.587 30.944 0.064 +ATOM 383 CB ALA A 198 48.505 10.108 31.069 0.011 +ATOM 384 CA LYS A 199 50.418 12.453 28.927 0.053 +ATOM 385 CB LYS A 199 52.140 10.776 28.205 0.050 +ATOM 386 CA MET A 200 47.632 14.637 27.232 0.009 +ATOM 387 CB MET A 200 45.945 14.192 25.942 0.002 +ATOM 388 CA GLN A 201 47.254 15.719 30.948 0.015 +ATOM 389 CB GLN A 201 46.603 14.890 32.949 0.007 +ATOM 390 CA GLU A 202 51.089 16.094 31.085 0.004 +ATOM 391 CB GLU A 202 53.297 15.359 31.092 0.023 +ATOM 392 CA LEU A 203 50.978 18.569 28.225 0.003 +ATOM 393 CB LEU A 203 50.864 18.044 26.368 0.001 +ATOM 394 CA ALA A 204 48.062 20.374 29.764 0.017 +ATOM 395 CB ALA A 204 47.338 20.130 29.881 0.026 +ATOM 396 CA GLN A 205 49.907 20.518 33.114 0.022 +ATOM 397 CB GLN A 205 49.411 18.783 34.564 0.033 +ATOM 398 CA VAL A 206 52.863 22.353 31.485 0.005 +ATOM 399 CB VAL A 206 53.766 21.241 31.279 0.002 +ATOM 400 CA SER A 207 51.387 24.362 28.616 0.025 +ATOM 401 CB SER A 207 51.331 23.631 27.713 0.007 +ATOM 402 CA GLN A 208 50.063 27.204 30.880 0.047 +ATOM 403 CB GLN A 208 49.037 27.645 32.847 0.013 +ATOM 404 CA LYS A 209 52.338 29.874 29.408 0.006 +ATOM 405 CB LYS A 209 53.754 31.960 29.413 0.012 +ATOM 406 CA LEU A 210 52.066 28.767 25.798 0.015 +ATOM 407 CB LEU A 210 52.013 28.008 24.047 0.013 +ATOM 408 CA MET A 211 48.327 28.892 25.889 0.113 +ATOM 409 CB MET A 211 47.823 26.872 25.648 0.006 +ATOM 410 CA GLU A 212 48.673 32.388 27.332 0.036 +ATOM 411 CB GLU A 212 50.006 33.891 28.517 0.026 +ATOM 412 CA ILE A 213 50.853 33.448 24.416 0.003 +ATOM 413 CB ILE A 213 52.641 33.323 24.587 0.017 +ATOM 414 CA ALA A 214 48.985 31.432 21.808 0.005 +ATOM 415 CB ALA A 214 48.969 30.686 21.755 0.008 +ATOM 416 CA GLN A 215 45.730 33.028 22.995 0.001 +ATOM 417 CB GLN A 215 44.362 34.091 24.443 0.007 +TER +ATOM 418 CA ASN B 1 35.621 17.831 11.281 0.003 +ATOM 419 CB ASN B 1 35.620 19.454 11.741 0.006 +ATOM 420 CA ARG B 2 36.479 14.174 10.504 0.009 +ATOM 421 CB ARG B 2 35.526 12.064 12.471 0.003 +ATOM 422 CA LEU B 3 39.739 13.443 8.771 0.037 +ATOM 423 CB LEU B 3 40.791 14.664 9.732 0.071 +ATOM 424 CA LEU B 4 40.085 10.006 7.113 0.130 +ATOM 425 CB LEU B 4 38.636 9.858 8.214 0.129 +ATOM 426 CA LEU B 5 43.452 9.325 5.569 0.126 +ATOM 427 CB LEU B 5 44.406 8.311 6.897 0.023 +ATOM 428 CA THR B 6 45.980 8.883 2.788 0.009 +ATOM 429 CB THR B 6 46.927 9.732 2.075 0.054 +ATOM 430 CA GLY B 7 46.893 5.692 1.036 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.50 ENERGY 2.62740E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 PRO 31 SER 35 0 +SHEET 2 B3 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B4 2 SER 49 HIS 51 0 +SHEET 2 B4 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B5 2 ILE 95 VAL 98 0 +SHEET 2 B5 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B6 2 SER 99 LYS 101 0 +SHEET 2 B6 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.045 +ATOM 2 CB VAL A 1 2.471 0.414 -0.321 0.008 +ATOM 3 CA LEU A 2 3.280 -3.836 0.000 0.307 +ATOM 4 CB LEU A 2 2.617 -5.496 -0.676 0.016 +ATOM 5 CA LEU A 3 6.955 -3.519 0.876 0.526 +ATOM 6 CB LEU A 3 7.655 -4.537 -0.672 0.327 +ATOM 7 CA LEU A 4 9.964 -1.216 0.469 0.009 +ATOM 8 CB LEU A 4 9.577 0.115 1.877 0.038 +ATOM 9 CA ASP A 5 13.416 -1.378 -1.171 0.006 +ATOM 10 CB ASP A 5 13.149 -1.285 -2.857 0.010 +ATOM 11 CA VAL A 6 15.757 -0.787 1.771 0.007 +ATOM 12 CB VAL A 6 14.971 -1.140 2.873 0.002 +ATOM 13 CA THR A 7 19.432 -0.866 2.638 0.006 +ATOM 14 CB THR A 7 20.140 0.336 2.693 0.001 +ATOM 15 CA PRO A 8 20.052 -3.814 4.946 0.009 +ATOM 16 CB PRO A 8 20.572 -4.187 3.771 0.003 +ATOM 17 CA LEU A 9 23.262 -2.548 6.386 0.038 +ATOM 18 CB LEU A 9 24.334 -4.108 6.745 0.003 +ATOM 19 CA SER A 10 24.733 1.007 6.849 0.180 +ATOM 20 CB SER A 10 24.816 1.260 7.976 0.006 +ATOM 21 CA LEU A 11 26.955 2.432 4.104 0.207 +ATOM 22 CB LEU A 11 26.028 1.679 2.373 0.067 +ATOM 23 CA GLY A 12 30.305 4.046 4.725 0.151 +ATOM 24 CA ILE A 13 33.887 5.550 4.534 0.258 +ATOM 25 CB ILE A 13 33.261 6.804 5.405 0.119 +ATOM 26 CA GLU A 14 36.877 5.374 6.960 0.774 +ATOM 27 CB GLU A 14 38.667 3.879 7.033 0.106 +ATOM 28 CA THR A 15 39.021 6.711 10.037 0.192 +ATOM 29 CB THR A 15 38.198 7.300 10.978 0.511 +ATOM 30 CA MET A 16 41.970 8.351 10.870 0.011 +ATOM 31 CB MET A 16 42.487 10.384 11.519 0.010 +ATOM 32 CA GLY A 17 42.773 5.508 13.101 0.008 +ATOM 33 CA GLY A 18 40.214 3.072 11.559 0.016 +ATOM 34 CA VAL A 19 36.521 3.744 12.302 0.084 +ATOM 35 CB VAL A 19 35.989 4.788 13.063 0.090 +ATOM 36 CA MET A 20 33.831 3.487 9.574 0.111 +ATOM 37 CB MET A 20 31.917 2.637 8.755 0.076 +ATOM 38 CA THR A 21 31.609 6.658 10.193 0.076 +ATOM 39 CB THR A 21 30.553 7.559 10.408 0.416 +ATOM 40 CA THR A 22 28.362 6.231 8.175 0.076 +ATOM 41 CB THR A 22 27.258 5.558 8.820 0.024 +ATOM 42 CA LEU A 23 26.836 8.199 5.216 0.012 +ATOM 43 CB LEU A 23 28.370 8.977 4.351 0.005 +ATOM 44 CA ILE A 24 23.888 5.868 4.739 0.043 +ATOM 45 CB ILE A 24 23.350 6.008 3.060 0.004 +ATOM 46 CA ALA A 25 22.115 4.307 7.785 0.074 +ATOM 47 CB ALA A 25 21.792 4.836 8.248 0.013 +ATOM 48 CA LYS A 26 20.615 0.799 8.315 0.082 +ATOM 49 CB LYS A 26 20.318 -1.034 10.069 0.023 +ATOM 50 CA ASN A 27 17.179 0.152 6.976 0.009 +ATOM 51 CB ASN A 27 16.862 -0.954 8.194 0.005 +ATOM 52 CA THR A 28 17.279 3.313 4.727 0.009 +ATOM 53 CB THR A 28 18.106 4.418 4.823 0.002 +ATOM 54 CA THR A 29 14.804 3.324 1.871 0.004 +ATOM 55 CB THR A 29 13.459 3.691 2.147 0.017 +ATOM 56 CA ILE A 30 16.176 3.432 -1.495 0.008 +ATOM 57 CB ILE A 30 17.323 2.205 -1.994 0.008 +ATOM 58 CA PRO A 31 16.617 6.543 -3.929 0.053 +ATOM 59 CB PRO A 31 15.586 6.255 -4.650 0.027 +ATOM 60 CA THR A 32 18.915 8.130 -1.445 0.083 +ATOM 61 CB THR A 32 19.073 7.537 -0.227 0.030 +ATOM 62 CA LYS A 33 21.464 11.044 -1.711 0.002 +ATOM 63 CB LYS A 33 22.285 12.578 -3.595 0.027 +ATOM 64 CA HIS A 34 23.391 11.599 1.498 0.073 +ATOM 65 CB HIS A 34 21.999 10.680 2.796 0.009 +ATOM 66 CA SER A 35 26.403 13.857 2.032 0.107 +ATOM 67 CB SER A 35 26.349 14.389 1.019 0.054 +ATOM 68 CA GLN A 36 29.369 14.615 4.255 0.176 +ATOM 69 CB GLN A 36 29.689 13.937 6.338 0.015 +ATOM 70 CA VAL A 37 32.240 16.924 5.183 0.029 +ATOM 71 CB VAL A 37 32.549 18.133 4.483 0.573 +ATOM 72 CA PHE A 38 35.526 15.365 6.277 0.075 +ATOM 73 CB PHE A 38 34.375 13.687 5.301 0.076 +ATOM 74 CA SER A 39 39.057 16.618 5.419 0.005 +ATOM 75 CB SER A 39 39.541 17.636 5.399 0.056 +ATOM 76 CA THR A 40 42.702 15.779 5.072 0.017 +ATOM 77 CB THR A 40 43.780 16.368 4.405 0.019 +ATOM 78 CA ALA A 41 44.648 14.359 7.986 0.754 +ATOM 79 CB ALA A 41 44.626 13.642 8.082 0.169 +ATOM 80 CA GLU A 42 47.786 16.271 7.693 0.601 +ATOM 81 CB GLU A 42 49.128 14.768 6.847 0.455 +ATOM 82 CA ASP A 43 49.937 18.934 6.249 0.022 +ATOM 83 CB ASP A 43 50.114 19.876 7.706 0.011 +ATOM 84 CA ASN A 44 50.355 18.873 2.428 0.017 +ATOM 85 CB ASN A 44 51.702 19.381 1.614 0.001 +ATOM 86 CA GLN A 45 48.527 15.500 2.304 0.040 +ATOM 87 CB GLN A 45 47.225 13.975 3.268 0.004 +ATOM 88 CA SER A 46 48.407 15.822 -1.438 0.181 +ATOM 89 CB SER A 46 49.041 15.497 -2.372 0.155 +ATOM 90 CA ALA A 47 46.010 13.063 -2.397 0.113 +ATOM 91 CB ALA A 47 46.494 13.168 -2.898 0.136 +ATOM 92 CA VAL A 48 45.190 9.494 -2.157 0.270 +ATOM 93 CB VAL A 48 44.271 10.207 -1.165 0.503 +ATOM 94 CA SER A 49 42.158 8.024 -0.297 0.549 +ATOM 95 CB SER A 49 42.571 7.104 0.102 0.016 +ATOM 96 CA ILE A 50 38.851 6.160 0.253 0.244 +ATOM 97 CB ILE A 50 37.847 7.357 -0.590 0.070 +ATOM 98 CA HIS A 51 37.679 2.851 1.145 0.233 +ATOM 99 CB HIS A 51 38.183 1.147 2.452 0.069 +ATOM 100 CA VAL A 52 33.963 1.724 0.889 0.024 +ATOM 101 CB VAL A 52 33.016 2.488 0.165 0.084 +ATOM 102 CA LEU A 53 32.486 -0.382 3.683 0.040 +ATOM 103 CB LEU A 53 33.871 -0.649 4.996 0.013 +ATOM 104 CA GLN A 54 28.930 -1.797 4.032 0.057 +ATOM 105 CB GLN A 54 27.557 -3.322 3.164 0.013 +ATOM 106 CA GLY A 55 27.907 -1.729 7.742 0.011 +ATOM 107 CA GLU A 56 27.541 -2.129 11.484 0.029 +ATOM 108 CB GLU A 56 25.353 -1.884 11.236 0.013 +ATOM 109 CA ARG A 57 31.000 -2.302 13.027 0.063 +ATOM 110 CB ARG A 57 31.816 -4.867 14.372 0.000 +ATOM 111 CA LYS A 58 32.826 0.821 14.239 0.073 +ATOM 112 CB LYS A 58 30.866 1.321 15.763 0.028 +ATOM 113 CA ARG A 59 36.231 -0.814 13.520 0.044 +ATOM 114 CB ARG A 59 38.445 -2.177 15.172 0.013 +ATOM 115 CA ALA A 60 36.412 -0.220 9.730 0.014 +ATOM 116 CB ALA A 60 36.908 0.217 9.377 0.018 +ATOM 117 CA ALA A 61 38.298 -3.456 9.245 0.003 +ATOM 118 CB ALA A 61 38.910 -3.523 9.679 0.001 +ATOM 119 CA ASP A 62 35.370 -5.283 10.803 0.005 +ATOM 120 CB ASP A 62 35.810 -5.390 12.460 0.007 +ATOM 121 CA ASN A 63 33.003 -4.177 8.014 0.009 +ATOM 122 CB ASN A 63 32.355 -2.821 8.804 0.008 +ATOM 123 CA LYS A 64 32.658 -5.311 4.374 0.014 +ATOM 124 CB LYS A 64 32.059 -6.806 2.376 0.004 +ATOM 125 CA SER A 65 34.979 -3.393 2.074 0.005 +ATOM 126 CB SER A 65 36.066 -3.334 1.798 0.003 +ATOM 127 CA LEU A 66 32.996 -2.608 -1.050 0.022 +ATOM 128 CB LEU A 66 31.175 -2.659 -0.496 0.007 +ATOM 129 CA GLY A 67 36.119 -1.130 -2.610 0.017 +ATOM 130 CA GLN A 68 38.705 1.666 -2.927 0.023 +ATOM 131 CB GLN A 68 40.483 1.614 -1.615 0.005 +ATOM 132 CA PHE A 69 39.185 5.174 -4.373 0.037 +ATOM 133 CB PHE A 69 37.417 6.400 -5.175 0.002 +ATOM 134 CA ASN A 70 41.731 7.980 -4.839 0.026 +ATOM 135 CB ASN A 70 43.146 7.220 -4.333 0.030 +ATOM 136 CA LEU A 71 40.865 11.618 -5.919 0.011 +ATOM 137 CB LEU A 71 39.989 13.267 -5.450 0.045 +ATOM 138 CA ASP A 72 44.208 13.393 -6.120 0.011 +ATOM 139 CB ASP A 72 45.159 12.864 -7.443 0.010 +ATOM 140 CA GLY A 73 45.597 16.789 -6.913 0.012 +ATOM 141 CA ILE A 74 44.979 18.627 -3.385 0.049 +ATOM 142 CB ILE A 74 45.924 18.471 -1.894 0.008 +ATOM 143 CA ASN A 75 46.612 21.974 -3.301 0.015 +ATOM 144 CB ASN A 75 46.085 22.756 -4.727 0.023 +ATOM 145 CA PRO A 76 49.115 22.454 -0.419 0.013 +ATOM 146 CB PRO A 76 49.775 22.998 -1.436 0.001 +ATOM 147 CA ALA A 77 47.093 23.314 2.716 0.010 +ATOM 148 CB ALA A 77 46.361 23.338 2.540 0.032 +ATOM 149 CA PRO A 78 47.223 22.833 6.492 0.107 +ATOM 150 CB PRO A 78 47.029 24.121 6.519 0.018 +ATOM 151 CA ARG A 79 45.577 19.812 8.241 0.038 +ATOM 152 CB ARG A 79 45.482 18.206 10.849 0.021 +ATOM 153 CA GLY A 80 41.794 19.919 8.255 0.005 +ATOM 154 CA MET A 81 41.361 22.694 5.696 0.017 +ATOM 155 CB MET A 81 42.206 24.623 6.303 0.007 +ATOM 156 CA PRO A 82 40.544 21.063 2.575 0.111 +ATOM 157 CB PRO A 82 41.731 20.821 2.510 0.146 +ATOM 158 CA GLN A 83 36.779 19.999 2.324 0.051 +ATOM 159 CB GLN A 83 36.140 22.144 1.971 0.013 +ATOM 160 CA ILE A 84 36.303 17.924 -0.689 0.092 +ATOM 161 CB ILE A 84 37.489 16.576 -0.688 0.010 +ATOM 162 CA GLU A 85 32.885 16.645 -1.296 0.067 +ATOM 163 CB GLU A 85 30.748 17.506 -1.539 0.060 +ATOM 164 CA VAL A 86 30.513 13.642 -0.389 0.100 +ATOM 165 CB VAL A 86 30.980 12.497 -0.962 0.079 +ATOM 166 CA THR A 87 27.483 11.801 -1.814 0.173 +ATOM 167 CB THR A 87 27.012 12.842 -2.577 0.261 +ATOM 168 CA PHE A 88 26.675 8.247 -1.187 0.142 +ATOM 169 CB PHE A 88 28.206 6.984 0.086 0.017 +ATOM 170 CA ASP A 89 24.015 8.014 -4.001 0.006 +ATOM 171 CB ASP A 89 23.323 8.767 -5.368 0.003 +ATOM 172 CA ILE A 90 21.821 4.969 -4.316 0.022 +ATOM 173 CB ILE A 90 21.959 3.814 -2.975 0.007 +ATOM 174 CA ASP A 91 19.549 5.002 -7.391 0.044 +ATOM 175 CB ASP A 91 20.297 4.296 -8.731 0.004 +ATOM 176 CA ALA A 92 16.272 3.138 -7.986 0.012 +ATOM 177 CB ALA A 92 15.740 3.412 -8.414 0.005 +ATOM 178 CA ASP A 93 18.106 0.280 -9.727 0.016 +ATOM 179 CB ASP A 93 18.238 0.607 -11.415 0.024 +ATOM 180 CA GLY A 94 19.965 -0.274 -6.418 0.000 +ATOM 181 CA ILE A 95 23.253 1.205 -7.738 0.006 +ATOM 182 CB ILE A 95 23.538 0.898 -9.475 0.004 +ATOM 183 CA LEU A 96 25.668 2.804 -5.218 0.040 +ATOM 184 CB LEU A 96 26.478 3.034 -3.458 0.003 +ATOM 185 CA HIS A 97 27.236 5.786 -6.856 0.090 +ATOM 186 CB HIS A 97 26.076 5.696 -8.651 0.061 +ATOM 187 CA VAL A 98 30.309 7.512 -4.910 0.015 +ATOM 188 CB VAL A 98 31.023 7.149 -3.791 0.015 +ATOM 189 CA SER A 99 32.066 10.758 -5.333 0.018 +ATOM 190 CB SER A 99 31.536 11.296 -6.221 0.116 +ATOM 191 CA ALA A 100 34.502 13.638 -4.944 0.041 +ATOM 192 CB ALA A 100 35.204 13.770 -5.372 0.044 +ATOM 193 CA LYS A 101 35.222 17.373 -4.869 0.096 +ATOM 194 CB LYS A 101 33.128 17.955 -6.147 0.007 +ATOM 195 CA ASP A 102 36.162 20.794 -5.563 0.006 +ATOM 196 CB ASP A 102 36.726 22.364 -6.036 0.026 +ATOM 197 CA LYS A 103 35.372 23.418 -2.953 0.203 +ATOM 198 CB LYS A 103 33.688 22.135 -1.704 0.078 +ATOM 199 CA ASN A 104 38.955 24.027 -4.269 0.066 +ATOM 200 CB ASN A 104 40.464 24.516 -4.114 0.014 +ATOM 201 CA SER A 105 40.204 22.613 -7.390 0.034 +ATOM 202 CB SER A 105 40.942 21.885 -7.982 0.172 +ATOM 203 CA GLY A 106 37.245 21.091 -9.190 0.028 +ATOM 204 CA LYS A 107 38.524 17.509 -9.092 0.022 +ATOM 205 CB LYS A 107 40.965 17.762 -9.760 0.003 +ATOM 206 CA GLU A 108 35.904 14.693 -8.931 0.043 +ATOM 207 CB GLU A 108 33.684 14.284 -8.990 0.005 +ATOM 208 CA GLN A 109 36.467 10.980 -8.570 0.121 +ATOM 209 CB GLN A 109 38.415 10.448 -9.435 0.027 +ATOM 210 CA LYS A 110 33.861 8.287 -9.225 0.058 +ATOM 211 CB LYS A 110 31.610 9.248 -9.926 0.006 +ATOM 212 CA ILE A 111 33.295 4.750 -7.834 0.001 +ATOM 213 CB ILE A 111 33.822 3.810 -6.425 0.001 +ATOM 214 CA THR A 112 30.187 2.743 -8.876 0.003 +ATOM 215 CB THR A 112 29.457 3.092 -10.026 0.006 +ATOM 216 CA ILE A 113 28.972 -0.411 -7.283 0.009 +ATOM 217 CB ILE A 113 29.691 -0.174 -5.675 0.003 +ATOM 218 CA LYS A 114 26.444 -3.080 -8.583 0.008 +ATOM 219 CB LYS A 114 27.679 -4.931 -9.865 0.037 +ATOM 220 CA ALA A 115 23.481 -3.558 -6.266 0.013 +ATOM 221 CB ALA A 115 22.845 -3.444 -6.606 0.016 +ATOM 222 CA SER A 116 24.487 -7.239 -6.111 0.003 +ATOM 223 CB SER A 116 24.855 -7.727 -7.068 0.018 +ATOM 224 CA SER A 117 27.774 -6.253 -4.405 0.000 +ATOM 225 CB SER A 117 28.428 -5.611 -5.083 0.000 +ATOM 226 CA GLY A 118 28.203 -6.262 -0.630 0.028 +ATOM 227 CA LEU A 119 27.152 -8.903 1.915 0.098 +ATOM 228 CB LEU A 119 28.065 -8.604 3.618 0.014 +ATOM 229 CA ASN A 120 24.734 -11.817 1.173 0.799 +ATOM 230 CB ASN A 120 25.281 -13.383 1.436 0.017 +ATOM 231 CA GLU A 121 21.871 -11.755 3.457 0.634 +ATOM 232 CB GLU A 121 20.112 -12.769 2.687 0.466 +ATOM 233 CA ASP A 122 23.076 -14.610 5.584 0.090 +ATOM 234 CB ASP A 122 22.576 -16.236 5.262 0.030 +ATOM 235 CA GLU A 123 26.232 -12.396 5.958 0.236 +ATOM 236 CB GLU A 123 27.525 -12.768 4.116 0.068 +ATOM 237 CA ILE A 124 24.097 -9.281 6.609 0.477 +ATOM 238 CB ILE A 124 22.801 -9.062 5.473 0.028 +ATOM 239 CA GLN A 125 22.635 -10.965 9.483 0.422 +ATOM 240 CB GLN A 125 21.408 -12.726 9.380 0.474 +ATOM 241 CA LYS A 126 26.037 -12.009 10.812 0.154 +ATOM 242 CB LYS A 126 28.318 -13.072 10.673 0.011 +ATOM 243 CA MET A 127 26.612 -8.272 10.597 0.261 +ATOM 244 CB MET A 127 28.843 -8.561 10.351 0.072 +ATOM 245 CA VAL A 128 23.968 -7.596 12.955 0.001 +ATOM 246 CB VAL A 128 22.518 -7.402 12.590 0.028 +ATOM 247 CA ARG A 129 24.615 -10.833 14.950 0.083 +ATOM 248 CB ARG A 129 23.842 -13.508 13.548 0.054 +ATOM 249 CA ASP A 130 28.238 -9.677 15.518 0.131 +ATOM 250 CB ASP A 130 29.270 -10.796 14.721 0.014 +ATOM 251 CA ALA A 131 27.683 -5.958 15.864 0.577 +ATOM 252 CB ALA A 131 27.336 -5.506 15.407 0.098 +ATOM 253 CA GLU A 132 25.824 -6.292 18.940 0.629 +ATOM 254 CB GLU A 132 23.823 -7.134 18.740 0.527 +ATOM 255 CA ALA A 133 27.848 -9.153 20.227 0.052 +ATOM 256 CB ALA A 133 27.932 -9.792 19.936 0.021 +ATOM 257 CA ASN A 134 30.772 -6.634 20.248 0.223 +ATOM 258 CB ASN A 134 31.589 -7.728 19.257 0.042 +ATOM 259 CA ALA A 135 28.713 -3.529 20.983 0.533 +ATOM 260 CB ALA A 135 28.070 -3.523 21.311 0.075 +ATOM 261 CA GLU A 136 30.658 -2.370 23.854 0.489 +ATOM 262 CB GLU A 136 30.915 -3.760 25.517 0.374 +ATOM 263 CA ALA A 137 33.843 -3.465 22.203 0.013 +ATOM 264 CB ALA A 137 34.156 -4.075 22.044 0.045 +ATOM 265 CA ASP A 138 32.983 -0.850 19.551 0.025 +ATOM 266 CB ASP A 138 32.396 -1.889 18.349 0.015 +ATOM 267 CA ARG A 139 32.056 1.467 22.478 0.028 +ATOM 268 CB ARG A 139 30.145 2.834 24.368 0.017 +ATOM 269 CA LYS A 140 35.685 1.022 23.546 0.052 +ATOM 270 CB LYS A 140 35.915 0.150 25.909 0.017 +ATOM 271 CA PHE A 141 37.322 1.035 20.063 0.678 +ATOM 272 CB PHE A 141 37.882 1.439 17.809 0.039 +ATOM 273 CA GLU A 142 35.931 4.237 19.238 0.552 +ATOM 274 CB GLU A 142 33.804 4.680 19.412 0.520 +ATOM 275 CA GLU A 143 36.406 5.618 22.754 0.096 +ATOM 276 CB GLU A 143 35.982 5.186 24.967 0.091 +ATOM 277 CA LEU A 144 40.210 5.256 22.094 0.025 +ATOM 278 CB LEU A 144 41.522 3.825 21.818 0.015 +ATOM 279 CA VAL A 145 39.746 6.756 18.635 0.020 +ATOM 280 CB VAL A 145 39.554 6.111 17.376 0.007 +ATOM 281 CA GLN A 146 38.268 10.014 19.937 0.045 +ATOM 282 CB GLN A 146 36.520 11.246 20.677 0.022 +ATOM 283 CA THR A 147 40.782 10.141 22.764 0.592 +ATOM 284 CB THR A 147 41.301 9.453 23.820 0.014 +ATOM 285 CA ARG A 148 43.779 10.031 20.905 0.712 +ATOM 286 CB ARG A 148 44.027 8.162 18.792 0.307 +ATOM 287 CA ASN A 149 42.313 11.733 17.856 0.130 +ATOM 288 CB ASN A 149 41.486 11.066 16.466 0.029 +ATOM 289 CA GLN A 150 41.866 14.795 20.186 0.044 +ATOM 290 CB GLN A 150 40.148 14.426 21.684 0.052 +ATOM 291 CA GLY A 151 45.565 14.639 21.134 0.026 +ATOM 292 CA ASP A 152 46.663 14.368 17.480 0.015 +ATOM 293 CB ASP A 152 46.800 13.856 15.853 0.012 +ATOM 294 CA HIS A 153 44.979 17.809 17.512 0.004 +ATOM 295 CB HIS A 153 43.651 19.472 17.782 0.013 +ATOM 296 CA LEU A 154 46.886 18.670 20.666 0.007 +ATOM 297 CB LEU A 154 46.518 18.636 22.597 0.004 +ATOM 298 CA LEU A 155 50.144 17.518 19.103 0.030 +ATOM 299 CB LEU A 155 51.430 16.099 18.702 0.005 +ATOM 300 CA HIS A 156 49.561 19.322 15.734 0.030 +ATOM 301 CB HIS A 156 49.160 19.331 13.603 0.043 +ATOM 302 CA SER A 157 48.253 22.473 17.367 0.047 +ATOM 303 CB SER A 157 47.154 22.557 17.617 0.002 +ATOM 304 CA THR A 158 50.943 22.450 19.971 0.133 +ATOM 305 CB THR A 158 51.319 23.029 21.151 0.108 +ATOM 306 CA ARG A 159 53.734 21.630 17.537 1.107 +ATOM 307 CB ARG A 159 54.860 18.782 17.333 0.025 +ATOM 308 CA LYS A 160 53.473 24.780 15.696 0.829 +ATOM 309 CB LYS A 160 51.172 25.165 14.925 0.679 +ATOM 310 CA GLN A 161 51.732 26.899 18.264 0.326 +ATOM 311 CB GLN A 161 49.711 26.721 19.332 0.088 +ATOM 312 CA VAL A 162 55.273 26.970 20.099 0.802 +ATOM 313 CB VAL A 162 55.980 25.787 20.286 0.101 +ATOM 314 CA GLU A 163 56.953 27.733 17.023 1.172 +ATOM 315 CB GLU A 163 56.703 27.290 15.011 0.660 +ATOM 316 CA GLU A 164 55.301 30.868 16.272 0.324 +ATOM 317 CB GLU A 164 53.224 31.009 15.914 0.549 +ATOM 318 CA ALA A 165 55.613 32.012 19.767 0.017 +ATOM 319 CB ALA A 165 55.424 31.474 20.211 0.037 +ATOM 320 CA GLY A 166 59.338 31.543 19.082 0.002 +ATOM 321 CA ASP A 167 61.301 33.849 21.337 0.014 +ATOM 322 CB ASP A 167 62.686 34.351 20.477 0.005 +ATOM 323 CA LYS A 168 57.904 34.781 22.900 0.018 +ATOM 324 CB LYS A 168 56.085 35.969 21.522 0.043 +ATOM 325 CA LEU A 169 58.128 31.462 24.925 0.001 +ATOM 326 CB LEU A 169 57.557 29.616 24.559 0.005 +ATOM 327 CA PRO A 170 60.266 30.986 27.973 0.003 +ATOM 328 CB PRO A 170 59.165 31.619 28.508 0.001 +ATOM 329 CA ALA A 171 63.067 28.424 27.799 0.011 +ATOM 330 CB ALA A 171 63.779 28.546 28.011 0.018 +ATOM 331 CA ASP A 172 61.738 26.719 30.907 0.009 +ATOM 332 CB ASP A 172 62.387 27.461 32.338 0.023 +ATOM 333 CA ASP A 173 58.291 26.575 29.261 0.002 +ATOM 334 CB ASP A 173 57.521 27.970 29.954 0.003 +ATOM 335 CA LYS A 174 59.841 25.447 25.910 0.001 +ATOM 336 CB LYS A 174 60.761 25.533 23.547 0.013 +ATOM 337 CA THR A 175 61.594 22.507 27.515 0.006 +ATOM 338 CB THR A 175 62.834 22.642 28.170 0.004 +ATOM 339 CA ALA A 176 58.638 21.079 29.385 0.004 +ATOM 340 CB ALA A 176 58.502 21.339 30.035 0.018 +ATOM 341 CA ILE A 177 56.439 21.128 26.207 0.042 +ATOM 342 CB ILE A 177 55.889 22.592 26.994 0.024 +ATOM 343 CA GLU A 178 59.064 19.732 23.888 0.027 +ATOM 344 CB GLU A 178 60.023 21.161 22.405 0.045 +ATOM 345 CA SER A 179 59.346 16.802 26.393 0.005 +ATOM 346 CB SER A 179 60.103 17.007 27.265 0.009 +ATOM 347 CA ALA A 180 55.568 16.608 26.741 0.003 +ATOM 348 CB ALA A 180 55.078 16.927 27.241 0.006 +ATOM 349 CA LEU A 181 55.065 16.686 22.981 0.004 +ATOM 350 CB LEU A 181 54.676 18.398 22.165 0.011 +ATOM 351 CA THR A 182 57.557 13.828 22.463 0.003 +ATOM 352 CB THR A 182 58.954 13.796 22.465 0.000 +ATOM 353 CA ALA A 183 55.842 11.736 25.098 0.012 +ATOM 354 CB ALA A 183 55.790 11.940 25.815 0.005 +ATOM 355 CA LEU A 184 52.448 12.476 23.549 0.024 +ATOM 356 CB LEU A 184 50.910 13.629 23.252 0.007 +ATOM 357 CA GLU A 185 53.806 11.462 20.083 0.011 +ATOM 358 CB GLU A 185 54.975 12.016 18.220 0.022 +ATOM 359 CA THR A 186 54.930 8.139 21.555 0.004 +ATOM 360 CB THR A 186 56.080 7.836 22.290 0.005 +ATOM 361 CA ALA A 187 51.661 7.615 23.394 0.002 +ATOM 362 CB ALA A 187 51.396 7.978 24.006 0.002 +ATOM 363 CA LEU A 188 49.770 8.256 20.170 0.014 +ATOM 364 CB LEU A 188 49.176 10.084 19.853 0.007 +ATOM 365 CA LYS A 189 51.759 5.377 18.615 0.017 +ATOM 366 CB LYS A 189 53.910 6.174 17.528 0.010 +ATOM 367 CA GLY A 190 50.046 2.812 20.922 0.003 +ATOM 368 CA GLU A 191 46.768 1.502 22.264 0.039 +ATOM 369 CB GLU A 191 46.291 0.500 20.310 0.006 +ATOM 370 CA ASP A 192 46.492 2.636 25.908 0.054 +ATOM 371 CB ASP A 192 47.310 2.517 27.412 0.023 +ATOM 372 CA LYS A 193 43.753 5.383 26.144 0.024 +ATOM 373 CB LYS A 193 41.263 5.862 26.680 0.091 +ATOM 374 CA ALA A 194 44.891 6.133 29.725 0.015 +ATOM 375 CB ALA A 194 44.899 5.665 30.286 0.025 +ATOM 376 CA ALA A 195 48.455 6.620 28.532 0.007 +ATOM 377 CB ALA A 195 48.920 6.142 28.208 0.013 +ATOM 378 CA ILE A 196 47.301 9.001 25.781 0.042 +ATOM 379 CB ILE A 196 46.820 8.084 24.333 0.004 +ATOM 380 CA GLU A 197 45.030 10.701 28.332 0.093 +ATOM 381 CB GLU A 197 42.963 9.811 28.739 0.072 +ATOM 382 CA ALA A 198 47.906 10.850 30.859 0.066 +ATOM 383 CB ALA A 198 48.483 10.380 30.987 0.014 +ATOM 384 CA LYS A 199 50.375 12.734 28.846 0.063 +ATOM 385 CB LYS A 199 52.128 11.019 28.095 0.050 +ATOM 386 CA MET A 200 47.609 14.904 27.091 0.009 +ATOM 387 CB MET A 200 45.922 14.429 25.822 0.007 +ATOM 388 CA GLN A 201 47.234 15.989 30.820 0.012 +ATOM 389 CB GLN A 201 46.583 15.185 32.809 0.015 +ATOM 390 CA GLU A 202 51.066 16.359 30.943 0.006 +ATOM 391 CB GLU A 202 53.255 15.640 30.958 0.032 +ATOM 392 CA LEU A 203 50.947 18.822 28.068 0.005 +ATOM 393 CB LEU A 203 50.836 18.284 26.208 0.001 +ATOM 394 CA ALA A 204 48.042 20.646 29.594 0.017 +ATOM 395 CB ALA A 204 47.326 20.392 29.714 0.032 +ATOM 396 CA GLN A 205 49.881 20.792 32.948 0.023 +ATOM 397 CB GLN A 205 49.386 19.106 34.389 0.041 +ATOM 398 CA VAL A 206 52.816 22.639 31.294 0.008 +ATOM 399 CB VAL A 206 53.737 21.517 31.098 0.004 +ATOM 400 CA SER A 207 51.367 24.616 28.400 0.020 +ATOM 401 CB SER A 207 51.310 23.880 27.504 0.003 +ATOM 402 CA GLN A 208 50.016 27.480 30.677 0.036 +ATOM 403 CB GLN A 208 49.017 27.936 32.598 0.017 +ATOM 404 CA LYS A 209 52.304 30.135 29.150 0.005 +ATOM 405 CB LYS A 209 53.730 32.232 29.133 0.011 +ATOM 406 CA LEU A 210 52.039 28.992 25.551 0.016 +ATOM 407 CB LEU A 210 51.991 28.218 23.799 0.017 +ATOM 408 CA MET A 211 48.305 29.159 25.639 0.114 +ATOM 409 CB MET A 211 47.793 27.097 25.417 0.007 +ATOM 410 CA GLU A 212 48.669 32.663 27.067 0.040 +ATOM 411 CB GLU A 212 49.971 34.138 28.215 0.029 +ATOM 412 CA ILE A 213 50.838 33.659 24.128 0.003 +ATOM 413 CB ILE A 213 52.604 33.540 24.307 0.017 +ATOM 414 CA ALA A 214 48.951 31.632 21.543 0.006 +ATOM 415 CB ALA A 214 48.946 30.889 21.499 0.008 +ATOM 416 CA GLN A 215 45.698 33.241 22.714 0.001 +ATOM 417 CB GLN A 215 44.343 34.310 24.147 0.008 +TER +ATOM 418 CA ASN B 1 35.590 17.954 11.126 0.005 +ATOM 419 CB ASN B 1 35.590 19.563 11.576 0.007 +ATOM 420 CA ARG B 2 36.451 14.264 10.389 0.011 +ATOM 421 CB ARG B 2 35.504 12.186 12.363 0.001 +ATOM 422 CA LEU B 3 39.699 13.540 8.648 0.047 +ATOM 423 CB LEU B 3 40.775 14.784 9.618 0.076 +ATOM 424 CA LEU B 4 40.065 10.088 6.990 0.126 +ATOM 425 CB LEU B 4 38.573 9.951 8.126 0.156 +ATOM 426 CA LEU B 5 43.484 9.369 5.486 0.111 +ATOM 427 CB LEU B 5 44.394 8.387 6.817 0.019 +ATOM 428 CA THR B 6 45.963 8.927 2.695 0.006 +ATOM 429 CB THR B 6 46.885 9.754 2.000 0.051 +ATOM 430 CA GLY B 7 46.858 5.731 0.999 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.60 ENERGY 1.95789E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 ILE 95 VAL 98 0 +SHEET 2 B6 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B7 2 SER 99 LYS 101 0 +SHEET 2 B7 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.036 +ATOM 2 CB VAL A 1 2.446 0.444 -0.327 0.007 +ATOM 3 CA LEU A 2 3.250 -3.807 0.000 0.243 +ATOM 4 CB LEU A 2 2.600 -5.457 -0.647 0.018 +ATOM 5 CA LEU A 3 6.901 -3.432 1.002 0.398 +ATOM 6 CB LEU A 3 7.660 -4.542 -0.682 0.266 +ATOM 7 CA LEU A 4 9.950 -1.156 0.479 0.009 +ATOM 8 CB LEU A 4 9.563 0.152 1.857 0.035 +ATOM 9 CA ASP A 5 13.398 -1.361 -1.170 0.008 +ATOM 10 CB ASP A 5 13.134 -1.270 -2.841 0.009 +ATOM 11 CA VAL A 6 15.732 -0.741 1.767 0.009 +ATOM 12 CB VAL A 6 14.949 -1.089 2.878 0.003 +ATOM 13 CA THR A 7 19.416 -0.813 2.634 0.007 +ATOM 14 CB THR A 7 20.126 0.388 2.686 0.003 +ATOM 15 CA PRO A 8 20.036 -3.753 4.962 0.003 +ATOM 16 CB PRO A 8 20.552 -4.134 3.801 0.005 +ATOM 17 CA LEU A 9 23.250 -2.481 6.403 0.043 +ATOM 18 CB LEU A 9 24.319 -4.025 6.775 0.008 +ATOM 19 CA SER A 10 24.736 1.074 6.814 0.107 +ATOM 20 CB SER A 10 24.805 1.340 7.963 0.010 +ATOM 21 CA LEU A 11 26.988 2.524 4.103 0.173 +ATOM 22 CB LEU A 11 26.027 1.741 2.376 0.082 +ATOM 23 CA GLY A 12 30.322 4.098 4.661 0.115 +ATOM 24 CA ILE A 13 33.781 5.576 4.537 0.218 +ATOM 25 CB ILE A 13 33.215 6.882 5.374 0.131 +ATOM 26 CA GLU A 14 36.917 5.396 6.884 0.734 +ATOM 27 CB GLU A 14 38.626 3.977 6.998 0.092 +ATOM 28 CA THR A 15 39.009 6.759 9.905 0.188 +ATOM 29 CB THR A 15 38.160 7.448 10.974 0.378 +ATOM 30 CA MET A 16 41.975 8.458 10.827 0.033 +ATOM 31 CB MET A 16 42.480 10.502 11.450 0.034 +ATOM 32 CA GLY A 17 42.750 5.614 13.061 0.021 +ATOM 33 CA GLY A 18 40.189 3.184 11.552 0.008 +ATOM 34 CA VAL A 19 36.494 3.860 12.246 0.073 +ATOM 35 CB VAL A 19 35.948 4.891 13.041 0.104 +ATOM 36 CA MET A 20 33.800 3.540 9.548 0.103 +ATOM 37 CB MET A 20 31.923 2.722 8.746 0.063 +ATOM 38 CA THR A 21 31.618 6.742 10.121 0.065 +ATOM 39 CB THR A 21 30.480 7.687 10.351 0.321 +ATOM 40 CA THR A 22 28.372 6.333 8.151 0.068 +ATOM 41 CB THR A 22 27.253 5.660 8.780 0.027 +ATOM 42 CA LEU A 23 26.823 8.253 5.181 0.023 +ATOM 43 CB LEU A 23 28.359 9.037 4.292 0.007 +ATOM 44 CA ILE A 24 23.865 5.922 4.688 0.046 +ATOM 45 CB ILE A 24 23.331 6.054 3.020 0.006 +ATOM 46 CA ALA A 25 22.089 4.364 7.745 0.054 +ATOM 47 CB ALA A 25 21.765 4.917 8.213 0.014 +ATOM 48 CA LYS A 26 20.581 0.878 8.343 0.051 +ATOM 49 CB LYS A 26 20.299 -0.922 10.065 0.021 +ATOM 50 CA ASN A 27 17.162 0.221 6.983 0.007 +ATOM 51 CB ASN A 27 16.846 -0.863 8.192 0.007 +ATOM 52 CA THR A 28 17.262 3.374 4.705 0.051 +ATOM 53 CB THR A 28 18.094 4.481 4.789 0.004 +ATOM 54 CA THR A 29 14.786 3.365 1.875 0.004 +ATOM 55 CB THR A 29 13.430 3.740 2.127 0.023 +ATOM 56 CA ILE A 30 16.156 3.458 -1.547 0.022 +ATOM 57 CB ILE A 30 17.310 2.218 -2.021 0.022 +ATOM 58 CA PRO A 31 16.594 6.551 -3.969 0.049 +ATOM 59 CB PRO A 31 15.551 6.250 -4.698 0.041 +ATOM 60 CA THR A 32 18.921 8.187 -1.499 0.097 +ATOM 61 CB THR A 32 19.063 7.572 -0.264 0.036 +ATOM 62 CA LYS A 33 21.459 11.075 -1.803 0.003 +ATOM 63 CB LYS A 33 22.268 12.580 -3.667 0.025 +ATOM 64 CA HIS A 34 23.360 11.627 1.423 0.058 +ATOM 65 CB HIS A 34 21.986 10.731 2.714 0.007 +ATOM 66 CA SER A 35 26.356 13.888 1.928 0.094 +ATOM 67 CB SER A 35 26.326 14.433 0.898 0.047 +ATOM 68 CA GLN A 36 29.351 14.638 4.188 0.148 +ATOM 69 CB GLN A 36 29.661 14.005 6.239 0.016 +ATOM 70 CA VAL A 37 32.200 17.031 5.109 0.017 +ATOM 71 CB VAL A 37 32.541 18.265 4.335 0.528 +ATOM 72 CA PHE A 38 35.513 15.393 6.152 0.066 +ATOM 73 CB PHE A 38 34.382 13.738 5.207 0.081 +ATOM 74 CA SER A 39 39.019 16.684 5.305 0.005 +ATOM 75 CB SER A 39 39.529 17.726 5.276 0.050 +ATOM 76 CA THR A 40 42.708 15.837 4.953 0.027 +ATOM 77 CB THR A 40 43.774 16.432 4.284 0.021 +ATOM 78 CA ALA A 41 44.592 14.428 7.887 0.673 +ATOM 79 CB ALA A 41 44.594 13.688 7.989 0.183 +ATOM 80 CA GLU A 42 47.690 16.474 7.644 0.516 +ATOM 81 CB GLU A 42 49.158 14.806 6.720 0.420 +ATOM 82 CA ASP A 43 49.957 19.015 6.123 0.022 +ATOM 83 CB ASP A 43 50.101 19.953 7.561 0.014 +ATOM 84 CA ASN A 44 50.329 18.909 2.299 0.030 +ATOM 85 CB ASN A 44 51.688 19.423 1.482 0.001 +ATOM 86 CA GLN A 45 48.507 15.549 2.223 0.031 +ATOM 87 CB GLN A 45 47.209 14.035 3.173 0.005 +ATOM 88 CA SER A 46 48.402 15.860 -1.543 0.226 +ATOM 89 CB SER A 46 49.050 15.518 -2.507 0.140 +ATOM 90 CA ALA A 47 45.990 13.150 -2.503 0.112 +ATOM 91 CB ALA A 47 46.445 13.178 -3.008 0.131 +ATOM 92 CA VAL A 48 45.172 9.504 -2.211 0.319 +ATOM 93 CB VAL A 48 44.304 10.209 -1.281 0.490 +ATOM 94 CA SER A 49 42.096 8.000 -0.285 0.291 +ATOM 95 CB SER A 49 42.559 7.141 0.061 0.017 +ATOM 96 CA ILE A 50 38.802 6.160 0.198 0.228 +ATOM 97 CB ILE A 50 37.810 7.395 -0.656 0.073 +ATOM 98 CA HIS A 51 37.680 2.836 1.176 0.249 +ATOM 99 CB HIS A 51 38.161 1.215 2.432 0.042 +ATOM 100 CA VAL A 52 33.988 1.763 0.878 0.027 +ATOM 101 CB VAL A 52 32.980 2.530 0.128 0.063 +ATOM 102 CA LEU A 53 32.445 -0.316 3.704 0.035 +ATOM 103 CB LEU A 53 33.843 -0.587 4.994 0.015 +ATOM 104 CA GLN A 54 28.909 -1.770 4.006 0.052 +ATOM 105 CB GLN A 54 27.550 -3.266 3.188 0.012 +ATOM 106 CA GLY A 55 27.902 -1.628 7.744 0.005 +ATOM 107 CA GLU A 56 27.510 -2.031 11.520 0.027 +ATOM 108 CB GLU A 56 25.325 -1.777 11.251 0.015 +ATOM 109 CA ARG A 57 30.998 -2.194 13.042 0.060 +ATOM 110 CB ARG A 57 31.800 -4.737 14.402 0.000 +ATOM 111 CA LYS A 58 32.833 0.950 14.201 0.071 +ATOM 112 CB LYS A 58 30.838 1.463 15.763 0.024 +ATOM 113 CA ARG A 59 36.234 -0.708 13.529 0.041 +ATOM 114 CB ARG A 59 38.420 -2.037 15.178 0.014 +ATOM 115 CA ALA A 60 36.394 -0.128 9.751 0.016 +ATOM 116 CB ALA A 60 36.882 0.310 9.384 0.023 +ATOM 117 CA ALA A 61 38.277 -3.360 9.268 0.002 +ATOM 118 CB ALA A 61 38.894 -3.425 9.699 0.000 +ATOM 119 CA ASP A 62 35.348 -5.179 10.840 0.005 +ATOM 120 CB ASP A 62 35.785 -5.273 12.490 0.008 +ATOM 121 CA ASN A 63 32.982 -4.094 8.047 0.009 +ATOM 122 CB ASN A 63 32.339 -2.739 8.821 0.008 +ATOM 123 CA LYS A 64 32.649 -5.247 4.420 0.014 +ATOM 124 CB LYS A 64 32.040 -6.764 2.421 0.004 +ATOM 125 CA SER A 65 34.967 -3.345 2.103 0.005 +ATOM 126 CB SER A 65 36.052 -3.294 1.818 0.004 +ATOM 127 CA LEU A 66 32.972 -2.594 -1.030 0.016 +ATOM 128 CB LEU A 66 31.149 -2.632 -0.481 0.008 +ATOM 129 CA GLY A 67 36.092 -1.117 -2.629 0.017 +ATOM 130 CA GLN A 68 38.721 1.679 -2.927 0.018 +ATOM 131 CB GLN A 68 40.465 1.638 -1.633 0.004 +ATOM 132 CA PHE A 69 39.128 5.196 -4.407 0.046 +ATOM 133 CB PHE A 69 37.402 6.397 -5.216 0.003 +ATOM 134 CA ASN A 70 41.725 7.982 -4.914 0.018 +ATOM 135 CB ASN A 70 43.116 7.230 -4.394 0.036 +ATOM 136 CA LEU A 71 40.866 11.605 -5.976 0.022 +ATOM 137 CB LEU A 71 39.986 13.245 -5.537 0.049 +ATOM 138 CA ASP A 72 44.192 13.371 -6.240 0.007 +ATOM 139 CB ASP A 72 45.136 12.846 -7.526 0.007 +ATOM 140 CA GLY A 73 45.583 16.773 -6.996 0.012 +ATOM 141 CA ILE A 74 44.943 18.647 -3.537 0.049 +ATOM 142 CB ILE A 74 45.909 18.493 -2.018 0.001 +ATOM 143 CA ASN A 75 46.601 22.000 -3.456 0.011 +ATOM 144 CB ASN A 75 46.074 22.747 -4.871 0.024 +ATOM 145 CA PRO A 76 49.093 22.473 -0.590 0.013 +ATOM 146 CB PRO A 76 49.758 23.020 -1.598 0.001 +ATOM 147 CA ALA A 77 47.081 23.381 2.551 0.014 +ATOM 148 CB ALA A 77 46.327 23.386 2.377 0.021 +ATOM 149 CA PRO A 78 47.211 22.872 6.348 0.103 +ATOM 150 CB PRO A 78 47.009 24.209 6.353 0.015 +ATOM 151 CA ARG A 79 45.564 19.886 8.134 0.029 +ATOM 152 CB ARG A 79 45.466 18.321 10.711 0.024 +ATOM 153 CA GLY A 80 41.766 20.003 8.120 0.011 +ATOM 154 CA MET A 81 41.346 22.764 5.547 0.044 +ATOM 155 CB MET A 81 42.191 24.706 6.133 0.010 +ATOM 156 CA PRO A 82 40.493 21.119 2.411 0.151 +ATOM 157 CB PRO A 82 41.750 20.862 2.358 0.141 +ATOM 158 CA GLN A 83 36.734 20.062 2.173 0.014 +ATOM 159 CB GLN A 83 36.118 22.183 1.814 0.002 +ATOM 160 CA ILE A 84 36.284 17.934 -0.785 0.063 +ATOM 161 CB ILE A 84 37.475 16.593 -0.799 0.012 +ATOM 162 CA GLU A 85 32.843 16.722 -1.410 0.042 +ATOM 163 CB GLU A 85 30.750 17.533 -1.656 0.032 +ATOM 164 CA VAL A 86 30.541 13.651 -0.461 0.042 +ATOM 165 CB VAL A 86 30.991 12.520 -1.042 0.094 +ATOM 166 CA THR A 87 27.437 11.795 -1.898 0.145 +ATOM 167 CB THR A 87 26.970 12.886 -2.699 0.249 +ATOM 168 CA PHE A 88 26.673 8.217 -1.226 0.153 +ATOM 169 CB PHE A 88 28.178 7.016 0.028 0.024 +ATOM 170 CA ASP A 89 24.011 8.014 -4.033 0.008 +ATOM 171 CB ASP A 89 23.311 8.765 -5.432 0.005 +ATOM 172 CA ILE A 90 21.790 4.975 -4.359 0.020 +ATOM 173 CB ILE A 90 21.934 3.821 -2.999 0.008 +ATOM 174 CA ASP A 91 19.548 4.968 -7.446 0.037 +ATOM 175 CB ASP A 91 20.277 4.270 -8.757 0.003 +ATOM 176 CA ALA A 92 16.254 3.109 -8.022 0.012 +ATOM 177 CB ALA A 92 15.728 3.382 -8.436 0.004 +ATOM 178 CA ASP A 93 18.099 0.263 -9.734 0.016 +ATOM 179 CB ASP A 93 18.226 0.561 -11.406 0.024 +ATOM 180 CA GLY A 94 19.939 -0.295 -6.440 0.001 +ATOM 181 CA ILE A 95 23.246 1.192 -7.732 0.002 +ATOM 182 CB ILE A 95 23.518 0.868 -9.478 0.005 +ATOM 183 CA LEU A 96 25.647 2.796 -5.247 0.021 +ATOM 184 CB LEU A 96 26.462 3.043 -3.485 0.003 +ATOM 185 CA HIS A 97 27.216 5.780 -6.922 0.094 +ATOM 186 CB HIS A 97 26.071 5.671 -8.668 0.079 +ATOM 187 CA VAL A 98 30.254 7.479 -4.979 0.069 +ATOM 188 CB VAL A 98 31.008 7.143 -3.835 0.021 +ATOM 189 CA SER A 99 32.058 10.762 -5.407 0.015 +ATOM 190 CB SER A 99 31.508 11.305 -6.324 0.106 +ATOM 191 CA ALA A 100 34.483 13.631 -5.018 0.067 +ATOM 192 CB ALA A 100 35.201 13.764 -5.475 0.010 +ATOM 193 CA LYS A 101 35.199 17.337 -4.982 0.092 +ATOM 194 CB LYS A 101 33.105 17.936 -6.269 0.018 +ATOM 195 CA ASP A 102 36.115 20.778 -5.685 0.030 +ATOM 196 CB ASP A 102 36.703 22.370 -6.194 0.032 +ATOM 197 CA LYS A 103 35.387 23.453 -3.154 0.171 +ATOM 198 CB LYS A 103 33.649 22.144 -1.845 0.071 +ATOM 199 CA ASN A 104 38.969 24.063 -4.387 0.048 +ATOM 200 CB ASN A 104 40.450 24.529 -4.273 0.029 +ATOM 201 CA SER A 105 40.185 22.594 -7.575 0.076 +ATOM 202 CB SER A 105 40.950 21.841 -8.158 0.167 +ATOM 203 CA GLY A 106 37.236 21.063 -9.351 0.018 +ATOM 204 CA LYS A 107 38.522 17.472 -9.215 0.023 +ATOM 205 CB LYS A 107 40.942 17.724 -9.883 0.004 +ATOM 206 CA GLU A 108 35.878 14.675 -9.059 0.035 +ATOM 207 CB GLU A 108 33.671 14.257 -9.095 0.007 +ATOM 208 CA GLN A 109 36.420 10.946 -8.627 0.111 +ATOM 209 CB GLN A 109 38.412 10.407 -9.511 0.027 +ATOM 210 CA LYS A 110 33.808 8.265 -9.286 0.058 +ATOM 211 CB LYS A 110 31.599 9.208 -9.987 0.006 +ATOM 212 CA ILE A 111 33.266 4.719 -7.870 0.002 +ATOM 213 CB ILE A 111 33.801 3.796 -6.452 0.002 +ATOM 214 CA THR A 112 30.179 2.722 -8.897 0.007 +ATOM 215 CB THR A 112 29.444 3.052 -10.054 0.005 +ATOM 216 CA ILE A 113 28.943 -0.448 -7.289 0.012 +ATOM 217 CB ILE A 113 29.671 -0.180 -5.681 0.004 +ATOM 218 CA LYS A 114 26.439 -3.109 -8.557 0.014 +ATOM 219 CB LYS A 114 27.653 -4.953 -9.822 0.040 +ATOM 220 CA ALA A 115 23.471 -3.565 -6.256 0.007 +ATOM 221 CB ALA A 115 22.834 -3.450 -6.580 0.009 +ATOM 222 CA SER A 116 24.467 -7.245 -6.069 0.003 +ATOM 223 CB SER A 116 24.841 -7.747 -7.005 0.016 +ATOM 224 CA SER A 117 27.752 -6.256 -4.367 0.002 +ATOM 225 CB SER A 117 28.411 -5.615 -5.047 0.000 +ATOM 226 CA GLY A 118 28.185 -6.234 -0.588 0.031 +ATOM 227 CA LEU A 119 27.104 -8.874 1.972 0.114 +ATOM 228 CB LEU A 119 28.035 -8.548 3.672 0.016 +ATOM 229 CA ASN A 120 24.779 -11.802 1.212 0.711 +ATOM 230 CB ASN A 120 25.272 -13.334 1.517 0.023 +ATOM 231 CA GLU A 121 21.945 -11.605 3.620 0.590 +ATOM 232 CB GLU A 121 20.033 -12.742 2.753 0.453 +ATOM 233 CA ASP A 122 23.082 -14.567 5.678 0.074 +ATOM 234 CB ASP A 122 22.573 -16.157 5.373 0.039 +ATOM 235 CA GLU A 123 26.204 -12.343 6.008 0.255 +ATOM 236 CB GLU A 123 27.487 -12.707 4.218 0.073 +ATOM 237 CA ILE A 124 24.118 -9.198 6.606 0.428 +ATOM 238 CB ILE A 124 22.792 -8.987 5.516 0.042 +ATOM 239 CA GLN A 125 22.668 -10.774 9.629 0.335 +ATOM 240 CB GLN A 125 21.349 -12.683 9.479 0.475 +ATOM 241 CA LYS A 126 26.059 -11.935 10.873 0.169 +ATOM 242 CB LYS A 126 28.290 -12.964 10.759 0.011 +ATOM 243 CA MET A 127 26.528 -8.177 10.606 0.215 +ATOM 244 CB MET A 127 28.852 -8.467 10.400 0.085 +ATOM 245 CA VAL A 128 23.921 -7.457 13.049 0.014 +ATOM 246 CB VAL A 128 22.506 -7.279 12.655 0.045 +ATOM 247 CA ARG A 129 24.623 -10.718 14.986 0.084 +ATOM 248 CB ARG A 129 23.838 -13.364 13.642 0.065 +ATOM 249 CA ASP A 130 28.199 -9.573 15.589 0.174 +ATOM 250 CB ASP A 130 29.243 -10.659 14.797 0.015 +ATOM 251 CA ALA A 131 27.696 -5.820 15.824 0.520 +ATOM 252 CB ALA A 131 27.314 -5.357 15.412 0.131 +ATOM 253 CA GLU A 132 25.906 -6.058 19.039 0.598 +ATOM 254 CB GLU A 132 23.735 -6.992 18.791 0.532 +ATOM 255 CA ALA A 133 27.860 -8.998 20.297 0.063 +ATOM 256 CB ALA A 133 27.924 -9.636 19.992 0.036 +ATOM 257 CA ASN A 134 30.759 -6.485 20.274 0.278 +ATOM 258 CB ASN A 134 31.559 -7.555 19.315 0.034 +ATOM 259 CA ALA A 135 28.658 -3.402 20.952 0.492 +ATOM 260 CB ALA A 135 28.024 -3.347 21.330 0.095 +ATOM 261 CA GLU A 136 30.654 -2.061 23.797 0.459 +ATOM 262 CB GLU A 136 30.912 -3.584 25.592 0.370 +ATOM 263 CA ALA A 137 33.828 -3.284 22.219 0.007 +ATOM 264 CB ALA A 137 34.143 -3.915 22.062 0.055 +ATOM 265 CA ASP A 138 32.968 -0.693 19.577 0.023 +ATOM 266 CB ASP A 138 32.374 -1.743 18.358 0.013 +ATOM 267 CA ARG A 139 32.034 1.659 22.475 0.026 +ATOM 268 CB ARG A 139 30.137 3.026 24.337 0.020 +ATOM 269 CA LYS A 140 35.662 1.235 23.522 0.065 +ATOM 270 CB LYS A 140 35.902 0.360 25.917 0.015 +ATOM 271 CA PHE A 141 37.321 1.144 20.039 0.561 +ATOM 272 CB PHE A 141 37.866 1.574 17.810 0.059 +ATOM 273 CA GLU A 142 36.054 4.447 19.200 0.491 +ATOM 274 CB GLU A 142 33.725 4.879 19.388 0.529 +ATOM 275 CA GLU A 143 36.391 5.769 22.742 0.091 +ATOM 276 CB GLU A 143 35.974 5.384 24.900 0.092 +ATOM 277 CA LEU A 144 40.156 5.433 22.059 0.035 +ATOM 278 CB LEU A 144 41.491 4.004 21.792 0.021 +ATOM 279 CA VAL A 145 39.734 6.931 18.590 0.020 +ATOM 280 CB VAL A 145 39.545 6.260 17.329 0.007 +ATOM 281 CA GLN A 146 38.262 10.186 19.859 0.108 +ATOM 282 CB GLN A 146 36.515 11.409 20.593 0.025 +ATOM 283 CA THR A 147 40.709 10.298 22.718 0.609 +ATOM 284 CB THR A 147 41.274 9.644 23.747 0.019 +ATOM 285 CA ARG A 148 43.768 10.338 20.911 0.658 +ATOM 286 CB ARG A 148 44.022 8.299 18.683 0.343 +ATOM 287 CA ASN A 149 42.314 11.871 17.809 0.108 +ATOM 288 CB ASN A 149 41.478 11.202 16.400 0.029 +ATOM 289 CA GLN A 150 41.844 14.935 20.101 0.049 +ATOM 290 CB GLN A 150 40.148 14.604 21.568 0.059 +ATOM 291 CA GLY A 151 45.527 14.809 21.024 0.027 +ATOM 292 CA ASP A 152 46.641 14.532 17.369 0.018 +ATOM 293 CB ASP A 152 46.781 14.000 15.767 0.016 +ATOM 294 CA HIS A 153 44.954 17.966 17.391 0.003 +ATOM 295 CB HIS A 153 43.643 19.616 17.649 0.015 +ATOM 296 CA LEU A 154 46.868 18.840 20.540 0.010 +ATOM 297 CB LEU A 154 46.503 18.823 22.463 0.004 +ATOM 298 CA LEU A 155 50.118 17.691 18.969 0.026 +ATOM 299 CB LEU A 155 51.413 16.262 18.584 0.009 +ATOM 300 CA HIS A 156 49.528 19.462 15.596 0.032 +ATOM 301 CB HIS A 156 49.139 19.455 13.491 0.050 +ATOM 302 CA SER A 157 48.228 22.609 17.193 0.042 +ATOM 303 CB SER A 157 47.133 22.704 17.460 0.004 +ATOM 304 CA THR A 158 50.933 22.616 19.794 0.139 +ATOM 305 CB THR A 158 51.317 23.220 21.017 0.106 +ATOM 306 CA ARG A 159 53.718 21.709 17.387 0.922 +ATOM 307 CB ARG A 159 54.832 18.940 17.208 0.020 +ATOM 308 CA LYS A 160 53.631 24.943 15.615 0.856 +ATOM 309 CB LYS A 160 51.081 25.330 14.742 0.627 +ATOM 310 CA GLN A 161 51.717 27.017 18.039 0.405 +ATOM 311 CB GLN A 161 49.715 26.873 19.129 0.096 +ATOM 312 CA VAL A 162 55.166 27.094 19.980 0.741 +ATOM 313 CB VAL A 162 55.932 25.961 20.124 0.150 +ATOM 314 CA GLU A 163 57.026 27.884 16.938 1.132 +ATOM 315 CB GLU A 163 56.700 27.402 14.744 0.706 +ATOM 316 CA GLU A 164 55.390 31.041 16.038 0.280 +ATOM 317 CB GLU A 164 53.136 31.160 15.680 0.585 +ATOM 318 CA ALA A 165 55.598 32.164 19.569 0.026 +ATOM 319 CB ALA A 165 55.404 31.637 20.017 0.062 +ATOM 320 CA GLY A 166 59.317 31.698 18.866 0.006 +ATOM 321 CA ASP A 167 61.275 34.033 21.108 0.006 +ATOM 322 CB ASP A 167 62.662 34.522 20.243 0.007 +ATOM 323 CA LYS A 168 57.882 34.968 22.648 0.022 +ATOM 324 CB LYS A 168 56.083 36.132 21.282 0.055 +ATOM 325 CA LEU A 169 58.107 31.678 24.702 0.007 +ATOM 326 CB LEU A 169 57.534 29.810 24.350 0.008 +ATOM 327 CA PRO A 170 60.248 31.200 27.761 0.004 +ATOM 328 CB PRO A 170 59.152 31.842 28.294 0.004 +ATOM 329 CA ALA A 171 63.044 28.642 27.608 0.010 +ATOM 330 CB ALA A 171 63.752 28.758 27.815 0.016 +ATOM 331 CA ASP A 172 61.713 26.972 30.729 0.006 +ATOM 332 CB ASP A 172 62.361 27.706 32.137 0.024 +ATOM 333 CA ASP A 173 58.288 26.802 29.085 0.002 +ATOM 334 CB ASP A 173 57.508 28.199 29.762 0.005 +ATOM 335 CA LYS A 174 59.818 25.652 25.728 0.001 +ATOM 336 CB LYS A 174 60.736 25.726 23.379 0.016 +ATOM 337 CA THR A 175 61.579 22.725 27.365 0.004 +ATOM 338 CB THR A 175 62.821 22.868 28.016 0.004 +ATOM 339 CA ALA A 176 58.615 21.322 29.232 0.004 +ATOM 340 CB ALA A 176 58.473 21.568 29.883 0.021 +ATOM 341 CA ILE A 177 56.430 21.314 26.062 0.043 +ATOM 342 CB ILE A 177 55.865 22.818 26.846 0.026 +ATOM 343 CA GLU A 178 59.071 19.924 23.743 0.028 +ATOM 344 CB GLU A 178 60.004 21.326 22.272 0.051 +ATOM 345 CA SER A 179 59.329 17.032 26.271 0.010 +ATOM 346 CB SER A 179 60.077 17.220 27.142 0.011 +ATOM 347 CA ALA A 180 55.558 16.812 26.619 0.002 +ATOM 348 CB ALA A 180 55.067 17.148 27.122 0.008 +ATOM 349 CA LEU A 181 55.047 16.881 22.864 0.003 +ATOM 350 CB LEU A 181 54.656 18.571 22.043 0.010 +ATOM 351 CA THR A 182 57.536 14.012 22.370 0.008 +ATOM 352 CB THR A 182 58.936 13.980 22.370 0.000 +ATOM 353 CA ALA A 183 55.816 11.943 25.014 0.016 +ATOM 354 CB ALA A 183 55.770 12.152 25.728 0.004 +ATOM 355 CA LEU A 184 52.435 12.657 23.440 0.023 +ATOM 356 CB LEU A 184 50.899 13.812 23.152 0.011 +ATOM 357 CA GLU A 185 53.801 11.637 19.999 0.012 +ATOM 358 CB GLU A 185 54.954 12.163 18.150 0.026 +ATOM 359 CA THR A 186 54.913 8.325 21.505 0.005 +ATOM 360 CB THR A 186 56.064 8.020 22.241 0.004 +ATOM 361 CA ALA A 187 51.634 7.803 23.338 0.001 +ATOM 362 CB ALA A 187 51.383 8.174 23.950 0.003 +ATOM 363 CA LEU A 188 49.765 8.422 20.106 0.009 +ATOM 364 CB LEU A 188 49.166 10.245 19.784 0.008 +ATOM 365 CA LYS A 189 51.751 5.543 18.582 0.018 +ATOM 366 CB LYS A 189 53.885 6.324 17.491 0.012 +ATOM 367 CA GLY A 190 50.040 2.992 20.886 0.006 +ATOM 368 CA GLU A 191 46.748 1.688 22.268 0.048 +ATOM 369 CB GLU A 191 46.275 0.665 20.298 0.005 +ATOM 370 CA ASP A 192 46.466 2.872 25.894 0.048 +ATOM 371 CB ASP A 192 47.284 2.746 27.385 0.029 +ATOM 372 CA LYS A 193 43.705 5.577 26.113 0.017 +ATOM 373 CB LYS A 193 41.275 6.062 26.634 0.101 +ATOM 374 CA ALA A 194 44.877 6.377 29.668 0.018 +ATOM 375 CB ALA A 194 44.880 5.912 30.235 0.023 +ATOM 376 CA ALA A 195 48.455 6.846 28.489 0.009 +ATOM 377 CB ALA A 195 48.893 6.365 28.158 0.013 +ATOM 378 CA ILE A 196 47.271 9.214 25.729 0.033 +ATOM 379 CB ILE A 196 46.803 8.286 24.276 0.004 +ATOM 380 CA GLU A 197 44.989 10.908 28.253 0.111 +ATOM 381 CB GLU A 197 42.971 10.045 28.663 0.076 +ATOM 382 CA ALA A 198 47.863 11.068 30.799 0.068 +ATOM 383 CB ALA A 198 48.464 10.613 30.923 0.019 +ATOM 384 CA LYS A 199 50.341 12.992 28.769 0.067 +ATOM 385 CB LYS A 199 52.124 11.233 28.000 0.049 +ATOM 386 CA MET A 200 47.600 15.133 26.996 0.017 +ATOM 387 CB MET A 200 45.909 14.635 25.732 0.019 +ATOM 388 CA GLN A 201 47.228 16.224 30.704 0.012 +ATOM 389 CB GLN A 201 46.572 15.439 32.691 0.024 +ATOM 390 CA GLU A 202 51.047 16.587 30.833 0.008 +ATOM 391 CB GLU A 202 53.219 15.884 30.850 0.039 +ATOM 392 CA LEU A 203 50.929 19.041 27.937 0.008 +ATOM 393 CB LEU A 203 50.819 18.494 26.078 0.002 +ATOM 394 CA ALA A 204 48.025 20.884 29.468 0.016 +ATOM 395 CB ALA A 204 47.325 20.619 29.581 0.037 +ATOM 396 CA GLN A 205 49.866 21.027 32.810 0.024 +ATOM 397 CB GLN A 205 49.371 19.387 34.244 0.046 +ATOM 398 CA VAL A 206 52.780 22.878 31.144 0.016 +ATOM 399 CB VAL A 206 53.715 21.756 30.952 0.006 +ATOM 400 CA SER A 207 51.349 24.849 28.232 0.012 +ATOM 401 CB SER A 207 51.296 24.100 27.337 0.003 +ATOM 402 CA GLN A 208 49.984 27.711 30.506 0.024 +ATOM 403 CB GLN A 208 49.006 28.185 32.394 0.020 +ATOM 404 CA LYS A 209 52.276 30.361 28.944 0.004 +ATOM 405 CB LYS A 209 53.714 32.469 28.908 0.009 +ATOM 406 CA LEU A 210 52.027 29.187 25.352 0.015 +ATOM 407 CB LEU A 210 51.980 28.400 23.598 0.022 +ATOM 408 CA MET A 211 48.288 29.397 25.438 0.097 +ATOM 409 CB MET A 211 47.771 27.294 25.231 0.006 +ATOM 410 CA GLU A 212 48.672 32.904 26.855 0.036 +ATOM 411 CB GLU A 212 49.945 34.351 27.970 0.028 +ATOM 412 CA ILE A 213 50.835 33.843 23.895 0.003 +ATOM 413 CB ILE A 213 52.577 33.731 24.082 0.015 +ATOM 414 CA ALA A 214 48.924 31.808 21.331 0.007 +ATOM 415 CB ALA A 214 48.930 31.068 21.294 0.008 +ATOM 416 CA GLN A 215 45.677 33.429 22.488 0.000 +ATOM 417 CB GLN A 215 44.333 34.501 23.907 0.007 +TER +ATOM 418 CA ASN B 1 35.570 18.062 10.999 0.006 +ATOM 419 CB ASN B 1 35.569 19.666 11.443 0.007 +ATOM 420 CA ARG B 2 36.427 14.357 10.302 0.010 +ATOM 421 CB ARG B 2 35.489 12.302 12.278 0.001 +ATOM 422 CA LEU B 3 39.669 13.628 8.544 0.055 +ATOM 423 CB LEU B 3 40.770 14.901 9.529 0.072 +ATOM 424 CA LEU B 4 40.057 10.176 6.886 0.101 +ATOM 425 CB LEU B 4 38.517 10.047 8.054 0.168 +ATOM 426 CA LEU B 5 43.516 9.418 5.425 0.081 +ATOM 427 CB LEU B 5 44.389 8.464 6.756 0.014 +ATOM 428 CA THR B 6 45.956 8.990 2.617 0.005 +ATOM 429 CB THR B 6 46.853 9.789 1.944 0.040 +ATOM 430 CA GLY B 7 46.835 5.768 0.968 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.70 ENERGY 3.77032E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 ILE 95 VAL 98 0 +SHEET 2 B7 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B8 2 SER 99 LYS 101 0 +SHEET 2 B8 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.024 +ATOM 2 CB VAL A 1 2.434 0.479 -0.328 0.005 +ATOM 3 CA LEU A 2 3.236 -3.759 0.000 0.143 +ATOM 4 CB LEU A 2 2.596 -5.409 -0.628 0.015 +ATOM 5 CA LEU A 3 6.873 -3.353 1.102 0.224 +ATOM 6 CB LEU A 3 7.676 -4.534 -0.694 0.170 +ATOM 7 CA LEU A 4 9.946 -1.090 0.492 0.008 +ATOM 8 CB LEU A 4 9.561 0.191 1.843 0.027 +ATOM 9 CA ASP A 5 13.391 -1.334 -1.167 0.008 +ATOM 10 CB ASP A 5 13.130 -1.241 -2.825 0.007 +ATOM 11 CA VAL A 6 15.717 -0.694 1.764 0.010 +ATOM 12 CB VAL A 6 14.938 -1.040 2.884 0.004 +ATOM 13 CA THR A 7 19.414 -0.758 2.630 0.007 +ATOM 14 CB THR A 7 20.126 0.440 2.685 0.004 +ATOM 15 CA PRO A 8 20.024 -3.704 4.971 0.002 +ATOM 16 CB PRO A 8 20.542 -4.087 3.822 0.008 +ATOM 17 CA LEU A 9 23.259 -2.411 6.418 0.048 +ATOM 18 CB LEU A 9 24.319 -3.952 6.797 0.014 +ATOM 19 CA SER A 10 24.754 1.118 6.791 0.070 +ATOM 20 CB SER A 10 24.807 1.402 7.956 0.016 +ATOM 21 CA LEU A 11 27.015 2.604 4.097 0.096 +ATOM 22 CB LEU A 11 26.037 1.805 2.391 0.098 +ATOM 23 CA GLY A 12 30.353 4.142 4.622 0.091 +ATOM 24 CA ILE A 13 33.707 5.594 4.561 0.166 +ATOM 25 CB ILE A 13 33.184 6.955 5.369 0.125 +ATOM 26 CA GLU A 14 36.968 5.414 6.832 0.659 +ATOM 27 CB GLU A 14 38.600 4.062 6.978 0.082 +ATOM 28 CA THR A 15 38.964 6.773 9.790 0.139 +ATOM 29 CB THR A 15 38.130 7.560 10.986 0.241 +ATOM 30 CA MET A 16 42.018 8.565 10.815 0.071 +ATOM 31 CB MET A 16 42.491 10.598 11.416 0.053 +ATOM 32 CA GLY A 17 42.736 5.675 13.048 0.038 +ATOM 33 CA GLY A 18 40.179 3.273 11.558 0.003 +ATOM 34 CA VAL A 19 36.483 3.944 12.210 0.055 +ATOM 35 CB VAL A 19 35.920 4.963 13.040 0.114 +ATOM 36 CA MET A 20 33.774 3.584 9.532 0.079 +ATOM 37 CB MET A 20 31.938 2.790 8.749 0.047 +ATOM 38 CA THR A 21 31.640 6.798 10.073 0.043 +ATOM 39 CB THR A 21 30.428 7.785 10.320 0.205 +ATOM 40 CA THR A 22 28.385 6.419 8.143 0.053 +ATOM 41 CB THR A 22 27.260 5.744 8.759 0.030 +ATOM 42 CA LEU A 23 26.827 8.298 5.178 0.039 +ATOM 43 CB LEU A 23 28.361 9.092 4.265 0.009 +ATOM 44 CA ILE A 24 23.852 5.967 4.665 0.044 +ATOM 45 CB ILE A 24 23.323 6.097 3.001 0.007 +ATOM 46 CA ALA A 25 22.074 4.408 7.718 0.033 +ATOM 47 CB ALA A 25 21.752 4.978 8.193 0.023 +ATOM 48 CA LYS A 26 20.565 0.947 8.378 0.029 +ATOM 49 CB LYS A 26 20.294 -0.831 10.066 0.016 +ATOM 50 CA ASN A 27 17.152 0.285 6.984 0.007 +ATOM 51 CB ASN A 27 16.842 -0.787 8.191 0.009 +ATOM 52 CA THR A 28 17.261 3.419 4.706 0.094 +ATOM 53 CB THR A 28 18.095 4.534 4.776 0.008 +ATOM 54 CA THR A 29 14.769 3.407 1.904 0.023 +ATOM 55 CB THR A 29 13.412 3.790 2.124 0.024 +ATOM 56 CA ILE A 30 16.157 3.512 -1.609 0.030 +ATOM 57 CB ILE A 30 17.311 2.248 -2.043 0.038 +ATOM 58 CA PRO A 31 16.579 6.562 -3.973 0.050 +ATOM 59 CB PRO A 31 15.527 6.259 -4.721 0.052 +ATOM 60 CA THR A 32 18.947 8.264 -1.526 0.091 +ATOM 61 CB THR A 32 19.067 7.616 -0.276 0.034 +ATOM 62 CA LYS A 33 21.460 11.111 -1.858 0.006 +ATOM 63 CB LYS A 33 22.261 12.599 -3.699 0.022 +ATOM 64 CA HIS A 34 23.343 11.658 1.385 0.036 +ATOM 65 CB HIS A 34 21.984 10.781 2.668 0.005 +ATOM 66 CA SER A 35 26.326 13.924 1.870 0.066 +ATOM 67 CB SER A 35 26.316 14.482 0.826 0.032 +ATOM 68 CA GLN A 36 29.344 14.659 4.163 0.100 +ATOM 69 CB GLN A 36 29.646 14.060 6.187 0.018 +ATOM 70 CA VAL A 37 32.176 17.133 5.083 0.010 +ATOM 71 CB VAL A 37 32.544 18.386 4.246 0.422 +ATOM 72 CA PHE A 38 35.516 15.416 6.075 0.045 +ATOM 73 CB PHE A 38 34.399 13.779 5.155 0.073 +ATOM 74 CA SER A 39 38.991 16.740 5.246 0.006 +ATOM 75 CB SER A 39 39.527 17.806 5.209 0.038 +ATOM 76 CA THR A 40 42.726 15.889 4.878 0.038 +ATOM 77 CB THR A 40 43.779 16.490 4.212 0.021 +ATOM 78 CA ALA A 41 44.539 14.477 7.841 0.488 +ATOM 79 CB ALA A 41 44.572 13.719 7.941 0.169 +ATOM 80 CA GLU A 42 47.622 16.644 7.640 0.368 +ATOM 81 CB GLU A 42 49.197 14.834 6.643 0.321 +ATOM 82 CA ASP A 43 49.992 19.094 6.047 0.022 +ATOM 83 CB ASP A 43 50.101 20.017 7.475 0.015 +ATOM 84 CA ASN A 44 50.313 18.941 2.237 0.037 +ATOM 85 CB ASN A 44 51.686 19.466 1.411 0.002 +ATOM 86 CA GLN A 45 48.500 15.603 2.189 0.035 +ATOM 87 CB GLN A 45 47.204 14.092 3.122 0.004 +ATOM 88 CA SER A 46 48.416 15.906 -1.604 0.206 +ATOM 89 CB SER A 46 49.070 15.553 -2.589 0.115 +ATOM 90 CA ALA A 47 45.979 13.258 -2.563 0.104 +ATOM 91 CB ALA A 47 46.414 13.204 -3.083 0.152 +ATOM 92 CA VAL A 48 45.152 9.516 -2.225 0.273 +ATOM 93 CB VAL A 48 44.346 10.219 -1.361 0.408 +ATOM 94 CA SER A 49 42.054 7.998 -0.257 0.117 +ATOM 95 CB SER A 49 42.564 7.178 0.048 0.039 +ATOM 96 CA ILE A 50 38.773 6.190 0.159 0.194 +ATOM 97 CB ILE A 50 37.788 7.447 -0.697 0.075 +ATOM 98 CA HIS A 51 37.681 2.806 1.222 0.227 +ATOM 99 CB HIS A 51 38.149 1.277 2.421 0.022 +ATOM 100 CA VAL A 52 34.027 1.815 0.877 0.025 +ATOM 101 CB VAL A 52 32.961 2.577 0.105 0.038 +ATOM 102 CA LEU A 53 32.412 -0.254 3.723 0.022 +ATOM 103 CB LEU A 53 33.827 -0.531 4.994 0.014 +ATOM 104 CA GLN A 54 28.904 -1.742 3.989 0.040 +ATOM 105 CB GLN A 54 27.553 -3.212 3.209 0.009 +ATOM 106 CA GLY A 55 27.913 -1.542 7.739 0.003 +ATOM 107 CA GLU A 56 27.495 -1.959 11.553 0.018 +ATOM 108 CB GLU A 56 25.308 -1.696 11.265 0.014 +ATOM 109 CA ARG A 57 31.008 -2.111 13.054 0.047 +ATOM 110 CB ARG A 57 31.797 -4.642 14.423 0.000 +ATOM 111 CA LYS A 58 32.850 1.041 14.170 0.057 +ATOM 112 CB LYS A 58 30.823 1.566 15.770 0.017 +ATOM 113 CA ARG A 59 36.248 -0.633 13.538 0.033 +ATOM 114 CB ARG A 59 38.407 -1.934 15.183 0.013 +ATOM 115 CA ALA A 60 36.389 -0.059 9.775 0.016 +ATOM 116 CB ALA A 60 36.866 0.384 9.397 0.026 +ATOM 117 CA ALA A 61 38.271 -3.284 9.287 0.002 +ATOM 118 CB ALA A 61 38.890 -3.349 9.713 0.001 +ATOM 119 CA ASP A 62 35.337 -5.101 10.865 0.005 +ATOM 120 CB ASP A 62 35.773 -5.185 12.508 0.008 +ATOM 121 CA ASN A 63 32.975 -4.028 8.073 0.008 +ATOM 122 CB ASN A 63 32.336 -2.675 8.834 0.007 +ATOM 123 CA LYS A 64 32.652 -5.190 4.453 0.011 +ATOM 124 CB LYS A 64 32.034 -6.722 2.452 0.004 +ATOM 125 CA SER A 65 34.964 -3.296 2.127 0.005 +ATOM 126 CB SER A 65 36.053 -3.252 1.832 0.005 +ATOM 127 CA LEU A 66 32.964 -2.571 -1.014 0.012 +ATOM 128 CB LEU A 66 31.135 -2.597 -0.470 0.009 +ATOM 129 CA GLY A 67 36.082 -1.084 -2.646 0.016 +ATOM 130 CA GLN A 68 38.741 1.706 -2.923 0.014 +ATOM 131 CB GLN A 68 40.460 1.674 -1.641 0.003 +ATOM 132 CA PHE A 69 39.091 5.236 -4.417 0.044 +ATOM 133 CB PHE A 69 37.400 6.417 -5.233 0.004 +ATOM 134 CA ASN A 70 41.723 8.011 -4.966 0.009 +ATOM 135 CB ASN A 70 43.097 7.260 -4.430 0.038 +ATOM 136 CA LEU A 71 40.880 11.607 -5.993 0.035 +ATOM 137 CB LEU A 71 39.995 13.246 -5.581 0.049 +ATOM 138 CA ASP A 72 44.188 13.370 -6.317 0.024 +ATOM 139 CB ASP A 72 45.125 12.856 -7.568 0.003 +ATOM 140 CA GLY A 73 45.579 16.802 -7.008 0.011 +ATOM 141 CA ILE A 74 44.921 18.666 -3.649 0.053 +ATOM 142 CB ILE A 74 45.905 18.524 -2.091 0.002 +ATOM 143 CA ASN A 75 46.607 22.051 -3.538 0.010 +ATOM 144 CB ASN A 75 46.075 22.762 -4.945 0.021 +ATOM 145 CA PRO A 76 49.077 22.498 -0.689 0.009 +ATOM 146 CB PRO A 76 49.751 23.052 -1.688 0.001 +ATOM 147 CA ALA A 77 47.081 23.444 2.456 0.015 +ATOM 148 CB ALA A 77 46.311 23.434 2.286 0.008 +ATOM 149 CA PRO A 78 47.209 22.897 6.274 0.075 +ATOM 150 CB PRO A 78 47.001 24.282 6.261 0.010 +ATOM 151 CA ARG A 79 45.563 19.949 8.085 0.021 +ATOM 152 CB ARG A 79 45.463 18.411 10.631 0.024 +ATOM 153 CA GLY A 80 41.750 20.066 8.046 0.032 +ATOM 154 CA MET A 81 41.350 22.837 5.488 0.063 +ATOM 155 CB MET A 81 42.189 24.778 6.044 0.015 +ATOM 156 CA PRO A 82 40.434 21.159 2.292 0.156 +ATOM 157 CB PRO A 82 41.777 20.899 2.264 0.132 +ATOM 158 CA GLN A 83 36.717 20.138 2.100 0.016 +ATOM 159 CB GLN A 83 36.112 22.228 1.729 0.000 +ATOM 160 CA ILE A 84 36.288 17.947 -0.834 0.054 +ATOM 161 CB ILE A 84 37.475 16.618 -0.860 0.016 +ATOM 162 CA GLU A 85 32.793 16.793 -1.465 0.027 +ATOM 163 CB GLU A 85 30.759 17.569 -1.717 0.015 +ATOM 164 CA VAL A 86 30.583 13.678 -0.498 0.035 +ATOM 165 CB VAL A 86 31.018 12.552 -1.086 0.099 +ATOM 166 CA THR A 87 27.416 11.820 -1.943 0.095 +ATOM 167 CB THR A 87 26.944 12.944 -2.777 0.204 +ATOM 168 CA PHE A 88 26.673 8.190 -1.241 0.138 +ATOM 169 CB PHE A 88 28.160 7.053 -0.007 0.028 +ATOM 170 CA ASP A 89 24.025 8.038 -4.034 0.010 +ATOM 171 CB ASP A 89 23.313 8.787 -5.463 0.009 +ATOM 172 CA ILE A 90 21.769 4.995 -4.385 0.017 +ATOM 173 CB ILE A 90 21.922 3.844 -3.009 0.007 +ATOM 174 CA ASP A 91 19.554 4.965 -7.476 0.025 +ATOM 175 CB ASP A 91 20.270 4.276 -8.767 0.001 +ATOM 176 CA ALA A 92 16.256 3.113 -8.043 0.014 +ATOM 177 CB ALA A 92 15.727 3.383 -8.446 0.003 +ATOM 178 CA ASP A 93 18.102 0.280 -9.732 0.016 +ATOM 179 CB ASP A 93 18.225 0.554 -11.392 0.021 +ATOM 180 CA GLY A 94 19.929 -0.288 -6.459 0.002 +ATOM 181 CA ILE A 95 23.247 1.209 -7.718 0.003 +ATOM 182 CB ILE A 95 23.510 0.873 -9.473 0.006 +ATOM 183 CA LEU A 96 25.634 2.806 -5.262 0.017 +ATOM 184 CB LEU A 96 26.457 3.068 -3.500 0.003 +ATOM 185 CA HIS A 97 27.227 5.812 -6.957 0.069 +ATOM 186 CB HIS A 97 26.082 5.681 -8.664 0.084 +ATOM 187 CA VAL A 98 30.196 7.454 -5.029 0.133 +ATOM 188 CB VAL A 98 31.002 7.152 -3.857 0.025 +ATOM 189 CA SER A 99 32.056 10.796 -5.451 0.017 +ATOM 190 CB SER A 99 31.493 11.338 -6.387 0.082 +ATOM 191 CA ALA A 100 34.496 13.645 -5.056 0.094 +ATOM 192 CB ALA A 100 35.200 13.776 -5.526 0.005 +ATOM 193 CA LYS A 101 35.178 17.311 -5.034 0.075 +ATOM 194 CB LYS A 101 33.091 17.938 -6.333 0.028 +ATOM 195 CA ASP A 102 36.088 20.802 -5.753 0.059 +ATOM 196 CB ASP A 102 36.692 22.399 -6.285 0.031 +ATOM 197 CA LYS A 103 35.416 23.503 -3.279 0.138 +ATOM 198 CB LYS A 103 33.622 22.167 -1.917 0.062 +ATOM 199 CA ASN A 104 38.977 24.120 -4.423 0.039 +ATOM 200 CB ASN A 104 40.451 24.563 -4.353 0.041 +ATOM 201 CA SER A 105 40.192 22.596 -7.701 0.106 +ATOM 202 CB SER A 105 40.969 21.830 -8.265 0.130 +ATOM 203 CA GLY A 106 37.235 21.067 -9.448 0.014 +ATOM 204 CA LYS A 107 38.527 17.465 -9.281 0.022 +ATOM 205 CB LYS A 107 40.932 17.721 -9.950 0.004 +ATOM 206 CA GLU A 108 35.869 14.694 -9.142 0.026 +ATOM 207 CB GLU A 108 33.671 14.263 -9.154 0.008 +ATOM 208 CA GLN A 109 36.387 10.943 -8.651 0.091 +ATOM 209 CB GLN A 109 38.419 10.399 -9.552 0.022 +ATOM 210 CA LYS A 110 33.770 8.270 -9.316 0.047 +ATOM 211 CB LYS A 110 31.599 9.204 -10.016 0.004 +ATOM 212 CA ILE A 111 33.248 4.723 -7.891 0.006 +ATOM 213 CB ILE A 111 33.793 3.809 -6.463 0.002 +ATOM 214 CA THR A 112 30.187 2.739 -8.910 0.010 +ATOM 215 CB THR A 112 29.443 3.048 -10.068 0.005 +ATOM 216 CA ILE A 113 28.921 -0.466 -7.291 0.010 +ATOM 217 CB ILE A 113 29.661 -0.165 -5.682 0.005 +ATOM 218 CA LYS A 114 26.451 -3.097 -8.535 0.017 +ATOM 219 CB LYS A 114 27.641 -4.937 -9.790 0.040 +ATOM 220 CA ALA A 115 23.474 -3.555 -6.251 0.004 +ATOM 221 CB ALA A 115 22.833 -3.431 -6.560 0.005 +ATOM 222 CA SER A 116 24.461 -7.220 -6.038 0.003 +ATOM 223 CB SER A 116 24.839 -7.738 -6.961 0.013 +ATOM 224 CA SER A 117 27.739 -6.240 -4.344 0.005 +ATOM 225 CB SER A 117 28.406 -5.596 -5.023 0.000 +ATOM 226 CA GLY A 118 28.179 -6.199 -0.558 0.026 +ATOM 227 CA LEU A 119 27.070 -8.842 2.007 0.107 +ATOM 228 CB LEU A 119 28.018 -8.494 3.705 0.016 +ATOM 229 CA ASN A 120 24.842 -11.779 1.218 0.499 +ATOM 230 CB ASN A 120 25.278 -13.282 1.563 0.021 +ATOM 231 CA GLU A 121 22.009 -11.468 3.750 0.459 +ATOM 232 CB GLU A 121 19.969 -12.713 2.790 0.364 +ATOM 233 CA ASP A 122 23.109 -14.524 5.735 0.051 +ATOM 234 CB ASP A 122 22.584 -16.085 5.440 0.044 +ATOM 235 CA GLU A 123 26.182 -12.302 6.032 0.225 +ATOM 236 CB GLU A 123 27.461 -12.652 4.286 0.066 +ATOM 237 CA ILE A 124 24.161 -9.126 6.577 0.320 +ATOM 238 CB ILE A 124 22.796 -8.920 5.535 0.047 +ATOM 239 CA GLN A 125 22.703 -10.620 9.750 0.226 +ATOM 240 CB GLN A 125 21.303 -12.658 9.548 0.401 +ATOM 241 CA LYS A 126 26.081 -11.877 10.905 0.181 +ATOM 242 CB LYS A 126 28.277 -12.879 10.813 0.008 +ATOM 243 CA MET A 127 26.491 -8.110 10.580 0.137 +ATOM 244 CB MET A 127 28.873 -8.396 10.426 0.073 +ATOM 245 CA VAL A 128 23.864 -7.352 13.141 0.042 +ATOM 246 CB VAL A 128 22.504 -7.187 12.708 0.057 +ATOM 247 CA ARG A 129 24.645 -10.635 14.990 0.071 +ATOM 248 CB ARG A 129 23.846 -13.251 13.699 0.067 +ATOM 249 CA ASP A 130 28.171 -9.508 15.639 0.172 +ATOM 250 CB ASP A 130 29.228 -10.559 14.846 0.012 +ATOM 251 CA ALA A 131 27.731 -5.719 15.763 0.375 +ATOM 252 CB ALA A 131 27.306 -5.246 15.400 0.143 +ATOM 253 CA GLU A 132 25.974 -5.878 19.130 0.476 +ATOM 254 CB GLU A 132 23.662 -6.896 18.827 0.446 +ATOM 255 CA ALA A 133 27.895 -8.888 20.343 0.070 +ATOM 256 CB ALA A 133 27.932 -9.532 20.021 0.049 +ATOM 257 CA ASN A 134 30.757 -6.390 20.290 0.260 +ATOM 258 CB ASN A 134 31.541 -7.432 19.355 0.024 +ATOM 259 CA ALA A 135 28.611 -3.324 20.905 0.377 +ATOM 260 CB ALA A 135 27.989 -3.225 21.338 0.094 +ATOM 261 CA GLU A 136 30.663 -1.824 23.757 0.346 +ATOM 262 CB GLU A 136 30.922 -3.472 25.659 0.298 +ATOM 263 CA ALA A 137 33.828 -3.157 22.221 0.004 +ATOM 264 CB ALA A 137 34.144 -3.812 22.071 0.057 +ATOM 265 CA ASP A 138 32.962 -0.584 19.608 0.016 +ATOM 266 CB ASP A 138 32.364 -1.643 18.367 0.010 +ATOM 267 CA ARG A 139 32.029 1.788 22.472 0.023 +ATOM 268 CB ARG A 139 30.142 3.154 24.318 0.022 +ATOM 269 CA LYS A 140 35.652 1.389 23.505 0.073 +ATOM 270 CB LYS A 140 35.901 0.503 25.928 0.012 +ATOM 271 CA PHE A 141 37.336 1.190 20.030 0.375 +ATOM 272 CB PHE A 141 37.863 1.661 17.822 0.072 +ATOM 273 CA GLU A 142 36.165 4.623 19.174 0.365 +ATOM 274 CB GLU A 142 33.662 5.032 19.379 0.457 +ATOM 275 CA GLU A 143 36.398 5.859 22.745 0.075 +ATOM 276 CB GLU A 143 35.980 5.516 24.854 0.084 +ATOM 277 CA LEU A 144 40.111 5.554 22.046 0.033 +ATOM 278 CB LEU A 144 41.471 4.129 21.782 0.025 +ATOM 279 CA VAL A 145 39.734 7.057 18.566 0.019 +ATOM 280 CB VAL A 145 39.548 6.368 17.304 0.008 +ATOM 281 CA GLN A 146 38.269 10.307 19.811 0.179 +ATOM 282 CB GLN A 146 36.522 11.518 20.545 0.026 +ATOM 283 CA THR A 147 40.624 10.401 22.721 0.547 +ATOM 284 CB THR A 147 41.254 9.773 23.712 0.029 +ATOM 285 CA ARG A 148 43.792 10.581 20.937 0.532 +ATOM 286 CB ARG A 148 44.034 8.388 18.601 0.332 +ATOM 287 CA ASN A 149 42.317 11.972 17.796 0.077 +ATOM 288 CB ASN A 149 41.482 11.300 16.374 0.032 +ATOM 289 CA GLN A 150 41.834 15.019 20.061 0.052 +ATOM 290 CB GLN A 150 40.160 14.725 21.496 0.057 +ATOM 291 CA GLY A 151 45.504 14.923 20.959 0.025 +ATOM 292 CA ASP A 152 46.628 14.658 17.313 0.021 +ATOM 293 CB ASP A 152 46.774 14.107 15.725 0.018 +ATOM 294 CA HIS A 153 44.944 18.076 17.323 0.002 +ATOM 295 CB HIS A 153 43.648 19.716 17.575 0.015 +ATOM 296 CA LEU A 154 46.862 18.959 20.474 0.012 +ATOM 297 CB LEU A 154 46.501 18.953 22.387 0.004 +ATOM 298 CA LEU A 155 50.106 17.816 18.885 0.020 +ATOM 299 CB LEU A 155 51.407 16.380 18.516 0.012 +ATOM 300 CA HIS A 156 49.510 19.558 15.521 0.032 +ATOM 301 CB HIS A 156 49.131 19.546 13.440 0.051 +ATOM 302 CA SER A 157 48.212 22.706 17.086 0.030 +ATOM 303 CB SER A 157 47.122 22.808 17.371 0.006 +ATOM 304 CA THR A 158 50.938 22.734 19.693 0.122 +ATOM 305 CB THR A 158 51.326 23.355 20.952 0.090 +ATOM 306 CA ARG A 159 53.714 21.742 17.311 0.631 +ATOM 307 CB ARG A 159 54.818 19.052 17.142 0.015 +ATOM 308 CA LYS A 160 53.781 25.072 15.586 0.709 +ATOM 309 CB LYS A 160 51.010 25.457 14.634 0.475 +ATOM 310 CA GLN A 161 51.731 27.091 17.914 0.452 +ATOM 311 CB GLN A 161 49.736 26.977 19.011 0.099 +ATOM 312 CA VAL A 162 55.042 27.173 19.944 0.591 +ATOM 313 CB VAL A 162 55.890 26.082 20.043 0.175 +ATOM 314 CA GLU A 163 57.127 27.981 16.922 0.942 +ATOM 315 CB GLU A 163 56.713 27.476 14.562 0.650 +ATOM 316 CA GLU A 164 55.472 31.180 15.889 0.210 +ATOM 317 CB GLU A 164 53.060 31.274 15.539 0.533 +ATOM 318 CA ALA A 165 55.601 32.268 19.478 0.033 +ATOM 319 CB ALA A 165 55.397 31.748 19.923 0.085 +ATOM 320 CA GLY A 166 59.310 31.803 18.743 0.009 +ATOM 321 CA ASP A 167 61.257 34.166 20.982 0.003 +ATOM 322 CB ASP A 167 62.648 34.640 20.112 0.008 +ATOM 323 CA LYS A 168 57.880 35.087 22.505 0.021 +ATOM 324 CB LYS A 168 56.095 36.237 21.151 0.060 +ATOM 325 CA LEU A 169 58.093 31.832 24.565 0.013 +ATOM 326 CB LEU A 169 57.524 29.944 24.228 0.011 +ATOM 327 CA PRO A 170 60.242 31.340 27.650 0.005 +ATOM 328 CB PRO A 170 59.153 31.988 28.177 0.007 +ATOM 329 CA ALA A 171 63.035 28.785 27.500 0.007 +ATOM 330 CB ALA A 171 63.737 28.897 27.704 0.014 +ATOM 331 CA ASP A 172 61.699 27.141 30.633 0.004 +ATOM 332 CB ASP A 172 62.347 27.864 32.020 0.021 +ATOM 333 CA ASP A 173 58.300 26.951 28.983 0.001 +ATOM 334 CB ASP A 173 57.508 28.347 29.653 0.008 +ATOM 335 CA LYS A 174 59.803 25.792 25.632 0.003 +ATOM 336 CB LYS A 174 60.723 25.858 23.291 0.018 +ATOM 337 CA THR A 175 61.581 22.870 27.284 0.007 +ATOM 338 CB THR A 175 62.820 23.020 27.931 0.004 +ATOM 339 CA ALA A 176 58.599 21.482 29.135 0.005 +ATOM 340 CB ALA A 176 58.454 21.718 29.798 0.023 +ATOM 341 CA ILE A 177 56.434 21.437 25.988 0.041 +ATOM 342 CB ILE A 177 55.855 22.973 26.768 0.024 +ATOM 343 CA GLU A 178 59.088 20.046 23.665 0.024 +ATOM 344 CB GLU A 178 59.998 21.433 22.205 0.051 +ATOM 345 CA SER A 179 59.326 17.197 26.196 0.015 +ATOM 346 CB SER A 179 60.063 17.363 27.071 0.013 +ATOM 347 CA ALA A 180 55.556 16.947 26.554 0.002 +ATOM 348 CB ALA A 180 55.070 17.296 27.054 0.012 +ATOM 349 CA LEU A 181 55.045 17.011 22.799 0.002 +ATOM 350 CB LEU A 181 54.648 18.686 21.976 0.008 +ATOM 351 CA THR A 182 57.525 14.144 22.320 0.011 +ATOM 352 CB THR A 182 58.930 14.108 22.318 0.001 +ATOM 353 CA ALA A 183 55.801 12.082 24.972 0.017 +ATOM 354 CB ALA A 183 55.762 12.294 25.681 0.003 +ATOM 355 CA LEU A 184 52.438 12.776 23.367 0.019 +ATOM 356 CB LEU A 184 50.901 13.934 23.095 0.012 +ATOM 357 CA GLU A 185 53.806 11.760 19.959 0.012 +ATOM 358 CB GLU A 185 54.946 12.265 18.119 0.027 +ATOM 359 CA THR A 186 54.910 8.457 21.481 0.006 +ATOM 360 CB THR A 186 56.061 8.146 22.217 0.003 +ATOM 361 CA ALA A 187 51.620 7.934 23.311 0.001 +ATOM 362 CB ALA A 187 51.383 8.308 23.920 0.003 +ATOM 363 CA LEU A 188 49.773 8.536 20.069 0.006 +ATOM 364 CB LEU A 188 49.169 10.356 19.747 0.008 +ATOM 365 CA LYS A 189 51.749 5.661 18.572 0.013 +ATOM 366 CB LYS A 189 53.872 6.430 17.477 0.011 +ATOM 367 CA GLY A 190 50.048 3.121 20.860 0.007 +ATOM 368 CA GLU A 191 46.741 1.815 22.282 0.051 +ATOM 369 CB GLU A 191 46.272 0.779 20.292 0.003 +ATOM 370 CA ASP A 192 46.446 3.045 25.888 0.036 +ATOM 371 CB ASP A 192 47.270 2.903 27.369 0.032 +ATOM 372 CA LYS A 193 43.679 5.697 26.106 0.009 +ATOM 373 CB LYS A 193 41.299 6.193 26.609 0.100 +ATOM 374 CA ALA A 194 44.872 6.542 29.629 0.023 +ATOM 375 CB ALA A 194 44.872 6.078 30.203 0.021 +ATOM 376 CA ALA A 195 48.466 7.002 28.465 0.008 +ATOM 377 CB ALA A 195 48.879 6.514 28.128 0.014 +ATOM 378 CA ILE A 196 47.253 9.355 25.710 0.021 +ATOM 379 CB ILE A 196 46.797 8.424 24.247 0.003 +ATOM 380 CA GLU A 197 44.969 11.043 28.209 0.101 +ATOM 381 CB GLU A 197 42.991 10.203 28.620 0.071 +ATOM 382 CA ALA A 198 47.825 11.198 30.777 0.063 +ATOM 383 CB ALA A 198 48.453 10.764 30.894 0.023 +ATOM 384 CA LYS A 199 50.322 13.177 28.719 0.057 +ATOM 385 CB LYS A 199 52.129 11.377 27.940 0.045 +ATOM 386 CA MET A 200 47.607 15.286 26.965 0.023 +ATOM 387 CB MET A 200 45.910 14.773 25.691 0.030 +ATOM 388 CA GLN A 201 47.238 16.378 30.626 0.014 +ATOM 389 CB GLN A 201 46.575 15.606 32.618 0.030 +ATOM 390 CA GLU A 202 51.037 16.732 30.776 0.010 +ATOM 391 CB GLU A 202 53.194 16.045 30.792 0.042 +ATOM 392 CA LEU A 203 50.925 19.182 27.862 0.010 +ATOM 393 CB LEU A 203 50.814 18.635 26.004 0.002 +ATOM 394 CA ALA A 204 48.016 21.043 29.411 0.013 +ATOM 395 CB ALA A 204 47.336 20.768 29.512 0.037 +ATOM 396 CA GLN A 205 49.866 21.178 32.730 0.024 +ATOM 397 CB GLN A 205 49.369 19.575 34.158 0.044 +ATOM 398 CA VAL A 206 52.758 23.025 31.063 0.023 +ATOM 399 CB VAL A 206 53.702 21.912 30.874 0.009 +ATOM 400 CA SER A 207 51.338 25.018 28.145 0.006 +ATOM 401 CB SER A 207 51.293 24.251 27.246 0.007 +ATOM 402 CA GLN A 208 49.972 27.853 30.405 0.017 +ATOM 403 CB GLN A 208 49.008 28.345 32.274 0.022 +ATOM 404 CA LYS A 209 52.258 30.510 28.834 0.005 +ATOM 405 CB LYS A 209 53.709 32.628 28.780 0.007 +ATOM 406 CA LEU A 210 52.032 29.313 25.239 0.011 +ATOM 407 CB LEU A 210 51.984 28.520 23.482 0.025 +ATOM 408 CA MET A 211 48.278 29.567 25.327 0.069 +ATOM 409 CB MET A 211 47.761 27.425 25.129 0.005 +ATOM 410 CA GLU A 212 48.683 33.070 26.739 0.025 +ATOM 411 CB GLU A 212 49.932 34.489 27.829 0.023 +ATOM 412 CA ILE A 213 50.844 33.966 23.764 0.003 +ATOM 413 CB ILE A 213 52.563 33.859 23.959 0.012 +ATOM 414 CA ALA A 214 48.907 31.929 21.217 0.007 +ATOM 415 CB ALA A 214 48.924 31.192 21.184 0.008 +ATOM 416 CA GLN A 215 45.668 33.556 22.360 0.000 +ATOM 417 CB GLN A 215 44.334 34.630 23.770 0.007 +TER +ATOM 418 CA ASN B 1 35.565 18.136 10.927 0.007 +ATOM 419 CB ASN B 1 35.561 19.740 11.372 0.008 +ATOM 420 CA ARG B 2 36.411 14.437 10.263 0.008 +ATOM 421 CB ARG B 2 35.486 12.392 12.233 0.002 +ATOM 422 CA LEU B 3 39.657 13.694 8.480 0.056 +ATOM 423 CB LEU B 3 40.777 14.995 9.486 0.062 +ATOM 424 CA LEU B 4 40.066 10.255 6.815 0.067 +ATOM 425 CB LEU B 4 38.473 10.130 8.011 0.167 +ATOM 426 CA LEU B 5 43.549 9.461 5.397 0.051 +ATOM 427 CB LEU B 5 44.395 8.527 6.728 0.015 +ATOM 428 CA THR B 6 45.964 9.058 2.570 0.008 +ATOM 429 CB THR B 6 46.835 9.829 1.919 0.024 +ATOM 430 CA GLY B 7 46.826 5.796 0.953 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.80 ENERGY 7.81829E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 ILE 95 VAL 98 0 +SHEET 2 B7 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B8 2 SER 99 LYS 101 0 +SHEET 2 B8 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.017 +ATOM 2 CB VAL A 1 2.437 0.511 -0.320 0.002 +ATOM 3 CA LEU A 2 3.239 -3.707 0.000 0.052 +ATOM 4 CB LEU A 2 2.605 -5.364 -0.624 0.009 +ATOM 5 CA LEU A 3 6.873 -3.298 1.164 0.074 +ATOM 6 CB LEU A 3 7.701 -4.520 -0.708 0.076 +ATOM 7 CA LEU A 4 9.951 -1.034 0.507 0.008 +ATOM 8 CB LEU A 4 9.570 0.221 1.837 0.016 +ATOM 9 CA ASP A 5 13.396 -1.306 -1.160 0.007 +ATOM 10 CB ASP A 5 13.140 -1.203 -2.810 0.005 +ATOM 11 CA VAL A 6 15.716 -0.658 1.765 0.009 +ATOM 12 CB VAL A 6 14.940 -1.005 2.891 0.003 +ATOM 13 CA THR A 7 19.428 -0.716 2.629 0.007 +ATOM 14 CB THR A 7 20.139 0.478 2.690 0.004 +ATOM 15 CA PRO A 8 20.022 -3.678 4.973 0.003 +ATOM 16 CB PRO A 8 20.545 -4.059 3.832 0.008 +ATOM 17 CA LEU A 9 23.283 -2.360 6.428 0.052 +ATOM 18 CB LEU A 9 24.334 -3.908 6.810 0.015 +ATOM 19 CA SER A 10 24.787 1.128 6.782 0.059 +ATOM 20 CB SER A 10 24.823 1.427 7.957 0.025 +ATOM 21 CA LEU A 11 27.038 2.655 4.093 0.047 +ATOM 22 CB LEU A 11 26.061 1.857 2.423 0.113 +ATOM 23 CA GLY A 12 30.386 4.157 4.611 0.109 +ATOM 24 CA ILE A 13 33.686 5.596 4.618 0.120 +ATOM 25 CB ILE A 13 33.175 7.010 5.401 0.125 +ATOM 26 CA GLU A 14 37.009 5.407 6.795 0.537 +ATOM 27 CB GLU A 14 38.587 4.113 6.977 0.076 +ATOM 28 CA THR A 15 38.910 6.755 9.725 0.061 +ATOM 29 CB THR A 15 38.120 7.617 11.024 0.122 +ATOM 30 CA MET A 16 42.085 8.636 10.836 0.078 +ATOM 31 CB MET A 16 42.518 10.647 11.426 0.050 +ATOM 32 CA GLY A 17 42.736 5.674 13.068 0.048 +ATOM 33 CA GLY A 18 40.183 3.315 11.581 0.003 +ATOM 34 CA VAL A 19 36.487 3.976 12.203 0.036 +ATOM 35 CB VAL A 19 35.906 4.980 13.067 0.121 +ATOM 36 CA MET A 20 33.762 3.598 9.531 0.049 +ATOM 37 CB MET A 20 31.964 2.823 8.767 0.032 +ATOM 38 CA THR A 21 31.670 6.813 10.061 0.017 +ATOM 39 CB THR A 21 30.400 7.833 10.324 0.102 +ATOM 40 CA THR A 22 28.404 6.468 8.159 0.036 +ATOM 41 CB THR A 22 27.281 5.791 8.762 0.032 +ATOM 42 CA LEU A 23 26.848 8.319 5.213 0.050 +ATOM 43 CB LEU A 23 28.377 9.126 4.280 0.009 +ATOM 44 CA ILE A 24 23.852 5.989 4.679 0.035 +ATOM 45 CB ILE A 24 23.329 6.124 3.011 0.007 +ATOM 46 CA ALA A 25 22.070 4.424 7.712 0.018 +ATOM 47 CB ALA A 25 21.755 4.998 8.192 0.040 +ATOM 48 CA LYS A 26 20.568 0.986 8.421 0.021 +ATOM 49 CB LYS A 26 20.304 -0.785 10.071 0.011 +ATOM 50 CA ASN A 27 17.151 0.325 6.981 0.008 +ATOM 51 CB ASN A 27 16.848 -0.746 8.192 0.009 +ATOM 52 CA THR A 28 17.278 3.436 4.737 0.096 +ATOM 53 CB THR A 28 18.111 4.563 4.788 0.014 +ATOM 54 CA THR A 29 14.757 3.440 1.948 0.037 +ATOM 55 CB THR A 29 13.409 3.827 2.140 0.017 +ATOM 56 CA ILE A 30 16.173 3.574 -1.657 0.021 +ATOM 57 CB ILE A 30 17.327 2.284 -2.053 0.035 +ATOM 58 CA PRO A 31 16.577 6.581 -3.938 0.045 +ATOM 59 CB PRO A 31 15.517 6.282 -4.713 0.048 +ATOM 60 CA THR A 32 18.986 8.342 -1.515 0.066 +ATOM 61 CB THR A 32 19.084 7.659 -0.256 0.024 +ATOM 62 CA LYS A 33 21.471 11.147 -1.864 0.007 +ATOM 63 CB LYS A 33 22.268 12.629 -3.679 0.016 +ATOM 64 CA HIS A 34 23.341 11.680 1.397 0.017 +ATOM 65 CB HIS A 34 21.996 10.816 2.670 0.003 +ATOM 66 CA SER A 35 26.319 13.954 1.876 0.033 +ATOM 67 CB SER A 35 26.321 14.523 0.821 0.016 +ATOM 68 CA GLN A 36 29.347 14.664 4.191 0.050 +ATOM 69 CB GLN A 36 29.644 14.087 6.197 0.019 +ATOM 70 CA VAL A 37 32.173 17.209 5.121 0.008 +ATOM 71 CB VAL A 37 32.559 18.477 4.238 0.286 +ATOM 72 CA PHE A 38 35.528 15.421 6.064 0.020 +ATOM 73 CB PHE A 38 34.426 13.796 5.162 0.060 +ATOM 74 CA SER A 39 38.986 16.774 5.258 0.007 +ATOM 75 CB SER A 39 39.539 17.858 5.217 0.023 +ATOM 76 CA THR A 40 42.747 15.921 4.866 0.050 +ATOM 77 CB THR A 40 43.795 16.530 4.209 0.021 +ATOM 78 CA ALA A 41 44.501 14.492 7.866 0.273 +ATOM 79 CB ALA A 41 44.563 13.719 7.954 0.131 +ATOM 80 CA GLU A 42 47.588 16.756 7.694 0.206 +ATOM 81 CB GLU A 42 49.243 14.839 6.633 0.198 +ATOM 82 CA ASP A 43 50.039 19.152 6.046 0.024 +ATOM 83 CB ASP A 43 50.114 20.050 7.472 0.014 +ATOM 84 CA ASN A 44 50.311 18.960 2.260 0.032 +ATOM 85 CB ASN A 44 51.697 19.499 1.423 0.003 +ATOM 86 CA GLN A 45 48.508 15.647 2.217 0.053 +ATOM 87 CB GLN A 45 47.211 14.133 3.131 0.003 +ATOM 88 CA SER A 46 48.455 15.957 -1.600 0.134 +ATOM 89 CB SER A 46 49.103 15.597 -2.600 0.093 +ATOM 90 CA ALA A 47 45.969 13.358 -2.563 0.113 +ATOM 91 CB ALA A 47 46.398 13.236 -3.108 0.188 +ATOM 92 CA VAL A 48 45.135 9.528 -2.188 0.168 +ATOM 93 CB VAL A 48 44.396 10.232 -1.388 0.285 +ATOM 94 CA SER A 49 42.042 8.011 -0.208 0.042 +ATOM 95 CB SER A 49 42.592 7.206 0.069 0.085 +ATOM 96 CA ILE A 50 38.758 6.226 0.147 0.147 +ATOM 97 CB ILE A 50 37.781 7.498 -0.702 0.069 +ATOM 98 CA HIS A 51 37.689 2.765 1.277 0.166 +ATOM 99 CB HIS A 51 38.151 1.320 2.424 0.007 +ATOM 100 CA VAL A 52 34.068 1.863 0.893 0.023 +ATOM 101 CB VAL A 52 32.958 2.616 0.102 0.017 +ATOM 102 CA LEU A 53 32.395 -0.206 3.738 0.009 +ATOM 103 CB LEU A 53 33.826 -0.498 4.996 0.013 +ATOM 104 CA GLN A 54 28.915 -1.726 3.984 0.026 +ATOM 105 CB GLN A 54 27.568 -3.176 3.223 0.007 +ATOM 106 CA GLY A 55 27.940 -1.493 7.732 0.006 +ATOM 107 CA GLU A 56 27.497 -1.936 11.579 0.008 +ATOM 108 CB GLU A 56 25.306 -1.662 11.276 0.012 +ATOM 109 CA ARG A 57 31.028 -2.079 13.061 0.030 +ATOM 110 CB ARG A 57 31.807 -4.606 14.431 0.000 +ATOM 111 CA LYS A 58 32.876 1.073 14.154 0.037 +ATOM 112 CB LYS A 58 30.825 1.602 15.786 0.009 +ATOM 113 CA ARG A 59 36.273 -0.611 13.549 0.021 +ATOM 114 CB ARG A 59 38.408 -1.893 15.186 0.011 +ATOM 115 CA ALA A 60 36.398 -0.030 9.802 0.014 +ATOM 116 CB ALA A 60 36.863 0.419 9.417 0.029 +ATOM 117 CA ALA A 61 38.280 -3.250 9.300 0.002 +ATOM 118 CB ALA A 61 38.898 -3.314 9.718 0.001 +ATOM 119 CA ASP A 62 35.338 -5.069 10.874 0.004 +ATOM 120 CB ASP A 62 35.773 -5.149 12.513 0.007 +ATOM 121 CA ASN A 63 32.982 -3.997 8.088 0.007 +ATOM 122 CB ASN A 63 32.346 -2.648 8.843 0.006 +ATOM 123 CA LYS A 64 32.667 -5.156 4.470 0.008 +ATOM 124 CB LYS A 64 32.041 -6.691 2.464 0.004 +ATOM 125 CA SER A 65 34.973 -3.259 2.145 0.004 +ATOM 126 CB SER A 65 36.068 -3.221 1.840 0.005 +ATOM 127 CA LEU A 66 32.973 -2.547 -1.006 0.011 +ATOM 128 CB LEU A 66 31.135 -2.563 -0.464 0.008 +ATOM 129 CA GLY A 67 36.089 -1.039 -2.659 0.018 +ATOM 130 CA GLN A 68 38.764 1.739 -2.914 0.009 +ATOM 131 CB GLN A 68 40.469 1.712 -1.637 0.002 +ATOM 132 CA PHE A 69 39.076 5.285 -4.395 0.031 +ATOM 133 CB PHE A 69 37.411 6.454 -5.220 0.005 +ATOM 134 CA ASN A 70 41.726 8.056 -4.982 0.006 +ATOM 135 CB ASN A 70 43.091 7.301 -4.432 0.038 +ATOM 136 CA LEU A 71 40.907 11.621 -5.960 0.036 +ATOM 137 CB LEU A 71 40.016 13.264 -5.567 0.044 +ATOM 138 CA ASP A 72 44.197 13.392 -6.332 0.033 +ATOM 139 CB ASP A 72 45.131 12.891 -7.558 0.001 +ATOM 140 CA GLY A 73 45.588 16.862 -6.945 0.012 +ATOM 141 CA ILE A 74 44.917 18.689 -3.684 0.043 +ATOM 142 CB ILE A 74 45.912 18.558 -2.089 0.006 +ATOM 143 CA ASN A 75 46.627 22.113 -3.528 0.008 +ATOM 144 CB ASN A 75 46.090 22.793 -4.925 0.015 +ATOM 145 CA PRO A 76 49.072 22.524 -0.689 0.004 +ATOM 146 CB PRO A 76 49.758 23.088 -1.683 0.001 +ATOM 147 CA ALA A 77 47.094 23.491 2.459 0.012 +ATOM 148 CB ALA A 77 46.314 23.467 2.294 0.001 +ATOM 149 CA PRO A 78 47.218 22.898 6.291 0.037 +ATOM 150 CB PRO A 78 47.007 24.325 6.268 0.005 +ATOM 151 CA ARG A 79 45.574 19.982 8.115 0.016 +ATOM 152 CB ARG A 79 45.472 18.457 10.629 0.020 +ATOM 153 CA GLY A 80 41.750 20.091 8.056 0.041 +ATOM 154 CA MET A 81 41.370 22.894 5.531 0.054 +ATOM 155 CB MET A 81 42.201 24.823 6.057 0.015 +ATOM 156 CA PRO A 82 40.384 21.179 2.251 0.117 +ATOM 157 CB PRO A 82 41.814 20.921 2.254 0.113 +ATOM 158 CA GLN A 83 36.721 20.208 2.123 0.022 +ATOM 159 CB GLN A 83 36.121 22.265 1.739 0.002 +ATOM 160 CA ILE A 84 36.312 17.956 -0.817 0.056 +ATOM 161 CB ILE A 84 37.490 16.641 -0.853 0.019 +ATOM 162 CA GLU A 85 32.747 16.851 -1.442 0.023 +ATOM 163 CB GLU A 85 30.775 17.604 -1.702 0.007 +ATOM 164 CA VAL A 86 30.633 13.711 -0.487 0.053 +ATOM 165 CB VAL A 86 31.057 12.582 -1.079 0.093 +ATOM 166 CA THR A 87 27.423 11.866 -1.934 0.045 +ATOM 167 CB THR A 87 26.938 13.009 -2.794 0.141 +ATOM 168 CA PHE A 88 26.678 8.163 -1.224 0.101 +ATOM 169 CB PHE A 88 28.156 7.085 -0.010 0.027 +ATOM 170 CA ASP A 89 24.055 8.077 -3.999 0.010 +ATOM 171 CB ASP A 89 23.330 8.825 -5.452 0.011 +ATOM 172 CA ILE A 90 21.763 5.027 -4.385 0.011 +ATOM 173 CB ILE A 90 21.923 3.875 -3.000 0.005 +ATOM 174 CA ASP A 91 19.567 4.990 -7.477 0.013 +ATOM 175 CB ASP A 91 20.277 4.310 -8.757 0.000 +ATOM 176 CA ALA A 92 16.277 3.148 -8.045 0.017 +ATOM 177 CB ALA A 92 15.738 3.414 -8.438 0.001 +ATOM 178 CA ASP A 93 18.116 0.328 -9.724 0.015 +ATOM 179 CB ASP A 93 18.238 0.587 -11.371 0.014 +ATOM 180 CA GLY A 94 19.940 -0.257 -6.473 0.003 +ATOM 181 CA ILE A 95 23.254 1.248 -7.698 0.003 +ATOM 182 CB ILE A 95 23.514 0.910 -9.458 0.008 +ATOM 183 CA LEU A 96 25.637 2.835 -5.258 0.018 +ATOM 184 CB LEU A 96 26.466 3.103 -3.497 0.003 +ATOM 185 CA HIS A 97 27.259 5.869 -6.955 0.029 +ATOM 186 CB HIS A 97 26.106 5.720 -8.634 0.068 +ATOM 187 CA VAL A 98 30.154 7.447 -5.043 0.154 +ATOM 188 CB VAL A 98 31.007 7.172 -3.848 0.018 +ATOM 189 CA SER A 99 32.052 10.845 -5.457 0.017 +ATOM 190 CB SER A 99 31.490 11.388 -6.396 0.057 +ATOM 191 CA ALA A 100 34.541 13.669 -5.040 0.116 +ATOM 192 CB ALA A 100 35.204 13.802 -5.512 0.028 +ATOM 193 CA LYS A 101 35.164 17.300 -5.006 0.050 +ATOM 194 CB LYS A 101 33.088 17.961 -6.319 0.030 +ATOM 195 CA ASP A 102 36.083 20.853 -5.748 0.062 +ATOM 196 CB ASP A 102 36.695 22.447 -6.287 0.025 +ATOM 197 CA LYS A 103 35.451 23.561 -3.295 0.102 +ATOM 198 CB LYS A 103 33.610 22.195 -1.898 0.055 +ATOM 199 CA ASN A 104 38.991 24.187 -4.365 0.039 +ATOM 200 CB ASN A 104 40.471 24.612 -4.333 0.050 +ATOM 201 CA SER A 105 40.223 22.624 -7.731 0.099 +ATOM 202 CB SER A 105 40.999 21.852 -8.277 0.078 +ATOM 203 CA GLY A 106 37.246 21.100 -9.462 0.017 +ATOM 204 CA LYS A 107 38.539 17.490 -9.272 0.019 +ATOM 205 CB LYS A 107 40.935 17.752 -9.941 0.004 +ATOM 206 CA GLU A 108 35.879 14.745 -9.163 0.019 +ATOM 207 CB GLU A 108 33.684 14.301 -9.153 0.008 +ATOM 208 CA GLN A 109 36.371 10.972 -8.629 0.066 +ATOM 209 CB GLN A 109 38.439 10.427 -9.547 0.014 +ATOM 210 CA LYS A 110 33.750 8.301 -9.304 0.029 +ATOM 211 CB LYS A 110 31.610 9.235 -10.004 0.003 +ATOM 212 CA ILE A 111 33.246 4.760 -7.888 0.009 +ATOM 213 CB ILE A 111 33.798 3.845 -6.453 0.002 +ATOM 214 CA THR A 112 30.203 2.785 -8.907 0.011 +ATOM 215 CB THR A 112 29.456 3.080 -10.065 0.004 +ATOM 216 CA ILE A 113 28.914 -0.459 -7.287 0.004 +ATOM 217 CB ILE A 113 29.665 -0.131 -5.679 0.004 +ATOM 218 CA LYS A 114 26.476 -3.052 -8.519 0.015 +ATOM 219 CB LYS A 114 27.643 -4.887 -9.772 0.034 +ATOM 220 CA ALA A 115 23.492 -3.531 -6.253 0.002 +ATOM 221 CB ALA A 115 22.843 -3.391 -6.548 0.004 +ATOM 222 CA SER A 116 24.467 -7.174 -6.026 0.003 +ATOM 223 CB SER A 116 24.852 -7.705 -6.943 0.011 +ATOM 224 CA SER A 117 27.740 -6.211 -4.340 0.009 +ATOM 225 CB SER A 117 28.414 -5.561 -5.015 0.000 +ATOM 226 CA GLY A 118 28.184 -6.170 -0.545 0.016 +ATOM 227 CA LEU A 119 27.057 -8.815 2.013 0.076 +ATOM 228 CB LEU A 119 28.015 -8.457 3.709 0.015 +ATOM 229 CA ASN A 120 24.912 -11.758 1.189 0.254 +ATOM 230 CB ASN A 120 25.298 -13.244 1.565 0.013 +ATOM 231 CA GLU A 121 22.062 -11.367 3.827 0.276 +ATOM 232 CB GLU A 121 19.927 -12.694 2.787 0.231 +ATOM 233 CA ASP A 122 23.154 -14.495 5.742 0.030 +ATOM 234 CB ASP A 122 22.609 -16.038 5.451 0.041 +ATOM 235 CA GLU A 123 26.173 -12.289 6.021 0.156 +ATOM 236 CB GLU A 123 27.451 -12.617 4.309 0.048 +ATOM 237 CA ILE A 124 24.219 -9.084 6.525 0.186 +ATOM 238 CB ILE A 124 22.813 -8.877 5.526 0.038 +ATOM 239 CA GLN A 125 22.737 -10.526 9.829 0.118 +ATOM 240 CB GLN A 125 21.275 -12.666 9.572 0.279 +ATOM 241 CA LYS A 126 26.103 -11.855 10.899 0.154 +ATOM 242 CB LYS A 126 28.279 -12.841 10.821 0.004 +ATOM 243 CA MET A 127 26.497 -8.089 10.525 0.058 +ATOM 244 CB MET A 127 28.903 -8.367 10.425 0.042 +ATOM 245 CA VAL A 128 23.814 -7.309 13.215 0.046 +ATOM 246 CB VAL A 128 22.515 -7.150 12.739 0.051 +ATOM 247 CA ARG A 129 24.676 -10.607 14.957 0.049 +ATOM 248 CB ARG A 129 23.866 -13.193 13.710 0.060 +ATOM 249 CA ASP A 130 28.161 -9.503 15.659 0.120 +ATOM 250 CB ASP A 130 29.229 -10.521 14.860 0.007 +ATOM 251 CA ALA A 131 27.782 -5.684 15.693 0.194 +ATOM 252 CB ALA A 131 27.311 -5.201 15.373 0.117 +ATOM 253 CA GLU A 132 26.028 -5.786 19.196 0.290 +ATOM 254 CB GLU A 132 23.611 -6.872 18.843 0.303 +ATOM 255 CA ALA A 133 27.949 -8.856 20.359 0.068 +ATOM 256 CB ALA A 133 27.955 -9.510 20.018 0.052 +ATOM 257 CA ASN A 134 30.767 -6.375 20.292 0.165 +ATOM 258 CB ASN A 134 31.540 -7.391 19.370 0.012 +ATOM 259 CA ALA A 135 28.578 -3.320 20.853 0.228 +ATOM 260 CB ALA A 135 27.970 -3.189 21.337 0.069 +ATOM 261 CA GLU A 136 30.684 -1.703 23.734 0.188 +ATOM 262 CB GLU A 136 30.942 -3.457 25.710 0.186 +ATOM 263 CA ALA A 137 33.846 -3.118 22.213 0.002 +ATOM 264 CB ALA A 137 34.158 -3.797 22.069 0.048 +ATOM 265 CA ASP A 138 32.967 -0.551 19.642 0.005 +ATOM 266 CB ASP A 138 32.367 -1.615 18.376 0.007 +ATOM 267 CA ARG A 139 32.041 1.821 22.474 0.020 +ATOM 268 CB ARG A 139 30.159 3.184 24.315 0.021 +ATOM 269 CA LYS A 140 35.658 1.449 23.501 0.065 +ATOM 270 CB LYS A 140 35.914 0.542 25.944 0.009 +ATOM 271 CA PHE A 141 37.365 1.153 20.037 0.187 +ATOM 272 CB PHE A 141 37.873 1.675 17.847 0.072 +ATOM 273 CA GLU A 142 36.258 4.729 19.171 0.211 +ATOM 274 CB GLU A 142 33.620 5.105 19.394 0.328 +ATOM 275 CA GLU A 143 36.424 5.857 22.769 0.053 +ATOM 276 CB GLU A 143 35.999 5.547 24.837 0.066 +ATOM 277 CA LEU A 144 40.084 5.585 22.062 0.019 +ATOM 278 CB LEU A 144 41.465 4.167 21.795 0.025 +ATOM 279 CA VAL A 145 39.747 7.102 18.573 0.017 +ATOM 280 CB VAL A 145 39.565 6.406 17.310 0.009 +ATOM 281 CA GLN A 146 38.288 10.347 19.804 0.211 +ATOM 282 CB GLN A 146 36.542 11.545 20.546 0.025 +ATOM 283 CA THR A 147 40.542 10.419 22.780 0.428 +ATOM 284 CB THR A 147 41.246 9.805 23.727 0.034 +ATOM 285 CA ARG A 148 43.845 10.720 20.993 0.361 +ATOM 286 CB ARG A 148 44.062 8.404 18.561 0.275 +ATOM 287 CA ASN A 149 42.325 12.006 17.828 0.049 +ATOM 288 CB ASN A 149 41.499 11.335 16.398 0.037 +ATOM 289 CA GLN A 150 41.838 15.021 20.082 0.050 +ATOM 290 CB GLN A 150 40.185 14.758 21.488 0.048 +ATOM 291 CA GLY A 151 45.499 14.949 20.955 0.019 +ATOM 292 CA ASP A 152 46.625 14.717 17.326 0.023 +ATOM 293 CB ASP A 152 46.780 14.149 15.744 0.019 +ATOM 294 CA HIS A 153 44.949 18.112 17.326 0.001 +ATOM 295 CB HIS A 153 43.666 19.743 17.583 0.014 +ATOM 296 CA LEU A 154 46.868 18.996 20.486 0.013 +ATOM 297 CB LEU A 154 46.512 18.991 22.390 0.004 +ATOM 298 CA LEU A 155 50.110 17.863 18.873 0.014 +ATOM 299 CB LEU A 155 51.413 16.424 18.516 0.014 +ATOM 300 CA HIS A 156 49.506 19.585 15.531 0.027 +ATOM 301 CB HIS A 156 49.137 19.579 13.470 0.047 +ATOM 302 CA SER A 157 48.207 22.737 17.072 0.017 +ATOM 303 CB SER A 157 47.123 22.842 17.377 0.007 +ATOM 304 CA THR A 158 50.959 22.772 19.692 0.082 +ATOM 305 CB THR A 158 51.348 23.403 20.980 0.064 +ATOM 306 CA ARG A 159 53.724 21.711 17.329 0.329 +ATOM 307 CB ARG A 159 54.818 19.091 17.157 0.010 +ATOM 308 CA LYS A 160 53.912 25.138 15.632 0.430 +ATOM 309 CB LYS A 160 50.966 25.521 14.630 0.280 +ATOM 310 CA GLN A 161 51.765 27.096 17.917 0.408 +ATOM 311 CB GLN A 161 49.772 27.005 19.007 0.092 +ATOM 312 CA VAL A 162 54.922 27.178 20.014 0.391 +ATOM 313 CB VAL A 162 55.861 26.121 20.067 0.159 +ATOM 314 CA GLU A 163 57.243 28.000 16.999 0.634 +ATOM 315 CB GLU A 163 56.743 27.490 14.500 0.506 +ATOM 316 CA GLU A 164 55.545 31.254 15.865 0.133 +ATOM 317 CB GLU A 164 53.005 31.323 15.526 0.408 +ATOM 318 CA ALA A 165 55.622 32.296 19.520 0.033 +ATOM 319 CB ALA A 165 55.403 31.777 19.960 0.098 +ATOM 320 CA GLY A 166 59.318 31.830 18.748 0.008 +ATOM 321 CA ASP A 167 61.248 34.214 20.993 0.001 +ATOM 322 CB ASP A 167 62.648 34.678 20.121 0.009 +ATOM 323 CA LYS A 168 57.898 35.111 22.509 0.016 +ATOM 324 CB LYS A 168 56.121 36.257 21.167 0.056 +ATOM 325 CA LEU A 169 58.090 31.887 24.550 0.017 +ATOM 326 CB LEU A 169 57.527 29.981 24.227 0.011 +ATOM 327 CA PRO A 170 60.247 31.372 27.669 0.005 +ATOM 328 CB PRO A 170 59.168 32.021 28.190 0.007 +ATOM 329 CA ALA A 171 63.040 28.817 27.508 0.004 +ATOM 330 CB ALA A 171 63.737 28.925 27.709 0.012 +ATOM 331 CA ASP A 172 61.699 27.186 30.647 0.003 +ATOM 332 CB ASP A 172 62.347 27.894 32.018 0.016 +ATOM 333 CA ASP A 173 58.325 26.984 28.986 0.001 +ATOM 334 CB ASP A 173 57.522 28.376 29.658 0.010 +ATOM 335 CA LYS A 174 59.798 25.828 25.650 0.006 +ATOM 336 CB LYS A 174 60.722 25.896 23.309 0.019 +ATOM 337 CA THR A 175 61.601 22.907 27.295 0.008 +ATOM 338 CB THR A 175 62.833 23.059 27.940 0.004 +ATOM 339 CA ALA A 176 58.594 21.521 29.123 0.004 +ATOM 340 CB ALA A 176 58.448 21.749 29.805 0.023 +ATOM 341 CA ILE A 177 56.452 21.462 26.005 0.032 +ATOM 342 CB ILE A 177 55.859 23.020 26.783 0.018 +ATOM 343 CA GLU A 178 59.116 20.067 23.677 0.016 +ATOM 344 CB GLU A 178 60.005 21.451 22.227 0.045 +ATOM 345 CA SER A 179 59.339 17.257 26.188 0.016 +ATOM 346 CB SER A 179 60.063 17.398 27.071 0.013 +ATOM 347 CA ALA A 180 55.564 16.979 26.564 0.002 +ATOM 348 CB ALA A 180 55.089 17.334 27.057 0.018 +ATOM 349 CA LEU A 181 55.060 17.043 22.806 0.001 +ATOM 350 CB LEU A 181 54.655 18.713 21.987 0.007 +ATOM 351 CA THR A 182 57.527 14.189 22.329 0.012 +ATOM 352 CB THR A 182 58.936 14.146 22.327 0.002 +ATOM 353 CA ALA A 183 55.799 12.120 24.983 0.015 +ATOM 354 CB ALA A 183 55.768 12.333 25.687 0.002 +ATOM 355 CA LEU A 184 52.454 12.802 23.347 0.013 +ATOM 356 CB LEU A 184 50.916 13.964 23.097 0.012 +ATOM 357 CA GLU A 185 53.821 11.799 19.975 0.011 +ATOM 358 CB GLU A 185 54.952 12.292 18.141 0.024 +ATOM 359 CA THR A 186 54.921 8.502 21.495 0.007 +ATOM 360 CB THR A 186 56.070 8.183 22.230 0.003 +ATOM 361 CA ALA A 187 51.621 7.972 23.322 0.002 +ATOM 362 CB ALA A 187 51.396 8.347 23.926 0.004 +ATOM 363 CA LEU A 188 49.794 8.569 20.069 0.004 +ATOM 364 CB LEU A 188 49.184 10.386 19.756 0.007 +ATOM 365 CA LYS A 189 51.759 5.702 18.590 0.007 +ATOM 366 CB LYS A 189 53.874 6.465 17.492 0.008 +ATOM 367 CA GLY A 190 50.068 3.165 20.852 0.006 +ATOM 368 CA GLU A 191 46.750 1.852 22.306 0.045 +ATOM 369 CB GLU A 191 46.284 0.812 20.297 0.002 +ATOM 370 CA ASP A 192 46.436 3.114 25.896 0.022 +ATOM 371 CB ASP A 192 47.268 2.951 27.370 0.031 +ATOM 372 CA LYS A 193 43.678 5.711 26.126 0.004 +ATOM 373 CB LYS A 193 41.336 6.217 26.615 0.086 +ATOM 374 CA ALA A 194 44.878 6.588 29.619 0.026 +ATOM 375 CB ALA A 194 44.878 6.123 30.201 0.020 +ATOM 376 CA ALA A 195 48.485 7.050 28.472 0.006 +ATOM 377 CB ALA A 195 48.879 6.549 28.128 0.015 +ATOM 378 CA ILE A 196 47.248 9.388 25.733 0.012 +ATOM 379 CB ILE A 196 46.806 8.464 24.258 0.003 +ATOM 380 CA GLU A 197 44.972 11.070 28.216 0.064 +ATOM 381 CB GLU A 197 43.024 10.245 28.624 0.059 +ATOM 382 CA ALA A 198 47.797 11.204 30.801 0.048 +ATOM 383 CB ALA A 198 48.451 10.792 30.911 0.025 +ATOM 384 CA LYS A 199 50.320 13.242 28.719 0.035 +ATOM 385 CB LYS A 199 52.144 11.412 27.929 0.036 +ATOM 386 CA MET A 200 47.627 15.327 27.005 0.022 +ATOM 387 CB MET A 200 45.925 14.806 25.717 0.036 +ATOM 388 CA GLN A 201 47.264 16.411 30.612 0.012 +ATOM 389 CB GLN A 201 46.591 15.643 32.610 0.030 +ATOM 390 CA GLU A 202 51.038 16.756 30.791 0.010 +ATOM 391 CB GLU A 202 53.183 16.084 30.801 0.041 +ATOM 392 CA LEU A 203 50.935 19.210 27.867 0.011 +ATOM 393 CB LEU A 203 50.822 18.672 26.009 0.001 +ATOM 394 CA ALA A 204 48.021 21.084 29.442 0.008 +ATOM 395 CB ALA A 204 47.360 20.798 29.530 0.034 +ATOM 396 CA GLN A 205 49.880 21.202 32.735 0.021 +ATOM 397 CB GLN A 205 49.380 19.626 34.153 0.037 +ATOM 398 CA VAL A 206 52.753 23.042 31.077 0.023 +ATOM 399 CB VAL A 206 53.701 21.946 30.885 0.012 +ATOM 400 CA SER A 207 51.337 25.078 28.166 0.002 +ATOM 401 CB SER A 207 51.302 24.296 27.258 0.014 +ATOM 402 CA GLN A 208 49.982 27.869 30.405 0.014 +ATOM 403 CB GLN A 208 49.023 28.376 32.270 0.019 +ATOM 404 CA LYS A 209 52.253 30.543 28.852 0.006 +ATOM 405 CB LYS A 209 53.716 32.671 28.786 0.005 +ATOM 406 CA LEU A 210 52.053 29.339 25.247 0.007 +ATOM 407 CB LEU A 210 52.002 28.545 23.484 0.022 +ATOM 408 CA MET A 211 48.279 29.630 25.336 0.039 +ATOM 409 CB MET A 211 47.764 27.458 25.138 0.003 +ATOM 410 CA GLU A 212 48.704 33.122 26.755 0.013 +ATOM 411 CB GLU A 212 49.933 34.516 27.827 0.015 +ATOM 412 CA ILE A 213 50.866 33.993 23.769 0.003 +ATOM 413 CB ILE A 213 52.564 33.891 23.974 0.009 +ATOM 414 CA ALA A 214 48.905 31.963 21.234 0.005 +ATOM 415 CB ALA A 214 48.929 31.228 21.201 0.009 +ATOM 416 CA GLN A 215 45.674 33.592 22.366 0.000 +ATOM 417 CB GLN A 215 44.349 34.663 23.774 0.005 +TER +ATOM 418 CA ASN B 1 35.576 18.157 10.930 0.005 +ATOM 419 CB ASN B 1 35.567 19.767 11.381 0.008 +ATOM 420 CA ARG B 2 36.407 14.480 10.286 0.006 +ATOM 421 CB ARG B 2 35.495 12.431 12.242 0.002 +ATOM 422 CA LEU B 3 39.662 13.721 8.475 0.047 +ATOM 423 CB LEU B 3 40.798 15.047 9.505 0.049 +ATOM 424 CA LEU B 4 40.089 10.305 6.792 0.038 +ATOM 425 CB LEU B 4 38.446 10.181 8.008 0.159 +ATOM 426 CA LEU B 5 43.582 9.486 5.414 0.028 +ATOM 427 CB LEU B 5 44.414 8.558 6.743 0.021 +ATOM 428 CA THR B 6 45.986 9.114 2.562 0.012 +ATOM 429 CB THR B 6 46.834 9.861 1.935 0.010 +ATOM 430 CA GLY B 7 46.834 5.807 0.961 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 2.90 ENERGY 1.22725E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 ILE 95 VAL 98 0 +SHEET 2 B7 2 ILE 111 LYS 114 -1 N LYS 114 O ILE 95 +SHEET 1 B8 2 SER 99 LYS 101 0 +SHEET 2 B8 2 LYS 107 GLN 109 -1 N GLN 109 O SER 99 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.019 +ATOM 2 CB VAL A 1 2.455 0.533 -0.305 0.001 +ATOM 3 CA LEU A 2 3.259 -3.669 0.000 0.013 +ATOM 4 CB LEU A 2 2.626 -5.335 -0.636 0.003 +ATOM 5 CA LEU A 3 6.904 -3.279 1.183 0.005 +ATOM 6 CB LEU A 3 7.734 -4.508 -0.724 0.018 +ATOM 7 CA LEU A 4 9.964 -0.999 0.524 0.011 +ATOM 8 CB LEU A 4 9.591 0.230 1.842 0.008 +ATOM 9 CA ASP A 5 13.410 -1.287 -1.150 0.006 +ATOM 10 CB ASP A 5 13.160 -1.168 -2.795 0.003 +ATOM 11 CA VAL A 6 15.729 -0.643 1.771 0.007 +ATOM 12 CB VAL A 6 14.956 -0.997 2.901 0.002 +ATOM 13 CA THR A 7 19.451 -0.703 2.630 0.006 +ATOM 14 CB THR A 7 20.165 0.489 2.704 0.004 +ATOM 15 CA PRO A 8 20.032 -3.685 4.967 0.006 +ATOM 16 CB PRO A 8 20.561 -4.063 3.830 0.007 +ATOM 17 CA LEU A 9 23.318 -2.350 6.431 0.052 +ATOM 18 CB LEU A 9 24.362 -3.909 6.811 0.011 +ATOM 19 CA SER A 10 24.839 1.095 6.790 0.052 +ATOM 20 CB SER A 10 24.852 1.401 7.967 0.036 +ATOM 21 CA LEU A 11 27.057 2.667 4.095 0.066 +ATOM 22 CB LEU A 11 26.096 1.884 2.471 0.119 +ATOM 23 CA GLY A 12 30.414 4.126 4.630 0.163 +ATOM 24 CA ILE A 13 33.722 5.572 4.714 0.087 +ATOM 25 CB ILE A 13 33.189 7.030 5.472 0.148 +ATOM 26 CA GLU A 14 37.028 5.360 6.768 0.384 +ATOM 27 CB GLU A 14 38.586 4.112 6.997 0.073 +ATOM 28 CA THR A 15 38.869 6.708 9.731 0.016 +ATOM 29 CB THR A 15 38.133 7.604 11.094 0.049 +ATOM 30 CA MET A 16 42.156 8.635 10.892 0.055 +ATOM 31 CB MET A 16 42.555 10.629 11.488 0.030 +ATOM 32 CA GLY A 17 42.753 5.604 13.124 0.046 +ATOM 33 CA GLY A 18 40.198 3.286 11.621 0.006 +ATOM 34 CA VAL A 19 36.502 3.940 12.228 0.018 +ATOM 35 CB VAL A 19 35.906 4.925 13.124 0.127 +ATOM 36 CA MET A 20 33.767 3.564 9.547 0.027 +ATOM 37 CB MET A 20 31.998 2.802 8.801 0.020 +ATOM 38 CA THR A 21 31.700 6.776 10.090 0.003 +ATOM 39 CB THR A 21 30.397 7.813 10.370 0.032 +ATOM 40 CA THR A 22 28.429 6.460 8.206 0.022 +ATOM 41 CB THR A 22 27.314 5.784 8.796 0.031 +ATOM 42 CA LEU A 23 26.881 8.304 5.289 0.050 +ATOM 43 CB LEU A 23 28.404 9.126 4.340 0.007 +ATOM 44 CA ILE A 24 23.866 5.974 4.730 0.022 +ATOM 45 CB ILE A 24 23.348 6.123 3.054 0.007 +ATOM 46 CA ALA A 25 22.077 4.398 7.731 0.012 +ATOM 47 CB ALA A 25 21.773 4.964 8.216 0.061 +ATOM 48 CA LYS A 26 20.585 0.979 8.469 0.020 +ATOM 49 CB LYS A 26 20.325 -0.800 10.081 0.006 +ATOM 50 CA ASN A 27 17.159 0.324 6.981 0.010 +ATOM 51 CB ASN A 27 16.866 -0.757 8.195 0.007 +ATOM 52 CA THR A 28 17.310 3.414 4.797 0.054 +ATOM 53 CB THR A 28 18.139 4.555 4.830 0.019 +ATOM 54 CA THR A 29 14.758 3.453 1.998 0.032 +ATOM 55 CB THR A 29 13.420 3.839 2.174 0.009 +ATOM 56 CA ILE A 30 16.198 3.625 -1.672 0.009 +ATOM 57 CB ILE A 30 17.353 2.313 -2.044 0.018 +ATOM 58 CA PRO A 31 16.591 6.609 -3.869 0.034 +ATOM 59 CB PRO A 31 15.520 6.313 -4.670 0.033 +ATOM 60 CA THR A 32 19.030 8.401 -1.462 0.033 +ATOM 61 CB THR A 32 19.112 7.687 -0.199 0.010 +ATOM 62 CA LYS A 33 21.495 11.178 -1.810 0.005 +ATOM 63 CB LYS A 33 22.288 12.662 -3.598 0.009 +ATOM 64 CA HIS A 34 23.352 11.681 1.462 0.005 +ATOM 65 CB HIS A 34 22.017 10.823 2.727 0.002 +ATOM 66 CA SER A 35 26.333 13.967 1.954 0.009 +ATOM 67 CB SER A 35 26.340 14.546 0.892 0.006 +ATOM 68 CA GLN A 36 29.360 14.645 4.280 0.017 +ATOM 69 CB GLN A 36 29.654 14.072 6.279 0.020 +ATOM 70 CA VAL A 37 32.190 17.243 5.229 0.012 +ATOM 71 CB VAL A 37 32.585 18.524 4.322 0.157 +ATOM 72 CA PHE A 38 35.545 15.397 6.130 0.005 +ATOM 73 CB PHE A 38 34.460 13.775 5.233 0.048 +ATOM 74 CA SER A 39 39.009 16.771 5.351 0.009 +ATOM 75 CB SER A 39 39.563 17.867 5.310 0.011 +ATOM 76 CA THR A 40 42.766 15.919 4.927 0.056 +ATOM 77 CB THR A 40 43.820 16.536 4.283 0.021 +ATOM 78 CA ALA A 41 44.481 14.460 7.968 0.103 +ATOM 79 CB ALA A 41 44.569 13.677 8.034 0.081 +ATOM 80 CA GLU A 42 47.590 16.786 7.811 0.084 +ATOM 81 CB GLU A 42 49.292 14.809 6.700 0.090 +ATOM 82 CA ASP A 43 50.094 19.171 6.136 0.027 +ATOM 83 CB ASP A 43 50.139 20.038 7.565 0.008 +ATOM 84 CA ASN A 44 50.326 18.957 2.374 0.018 +ATOM 85 CB ASN A 44 51.720 19.512 1.527 0.003 +ATOM 86 CA GLN A 45 48.525 15.666 2.314 0.071 +ATOM 87 CB GLN A 45 47.229 14.143 3.208 0.002 +ATOM 88 CA SER A 46 48.519 16.005 -1.521 0.053 +ATOM 89 CB SER A 46 49.146 15.641 -2.530 0.077 +ATOM 90 CA ALA A 47 45.958 13.427 -2.494 0.128 +ATOM 91 CB ALA A 47 46.394 13.261 -3.072 0.222 +ATOM 92 CA VAL A 48 45.126 9.542 -2.102 0.078 +ATOM 93 CB VAL A 48 44.451 10.243 -1.357 0.161 +ATOM 94 CA SER A 49 42.058 8.030 -0.133 0.022 +ATOM 95 CB SER A 49 42.641 7.213 0.128 0.142 +ATOM 96 CA ILE A 50 38.750 6.246 0.170 0.094 +ATOM 97 CB ILE A 50 37.785 7.536 -0.667 0.058 +ATOM 98 CA HIS A 51 37.712 2.717 1.339 0.091 +ATOM 99 CB HIS A 51 38.168 1.333 2.442 0.000 +ATOM 100 CA VAL A 52 34.098 1.890 0.927 0.030 +ATOM 101 CB VAL A 52 32.969 2.634 0.123 0.011 +ATOM 102 CA LEU A 53 32.397 -0.184 3.749 0.006 +ATOM 103 CB LEU A 53 33.839 -0.500 4.999 0.013 +ATOM 104 CA GLN A 54 28.942 -1.735 3.989 0.018 +ATOM 105 CB GLN A 54 27.592 -3.171 3.231 0.006 +ATOM 106 CA GLY A 55 27.980 -1.497 7.728 0.013 +ATOM 107 CA GLU A 56 27.518 -1.978 11.593 0.003 +ATOM 108 CB GLU A 56 25.317 -1.691 11.284 0.009 +ATOM 109 CA ARG A 57 31.057 -2.115 13.064 0.015 +ATOM 110 CB ARG A 57 31.829 -4.648 14.425 0.000 +ATOM 111 CA LYS A 58 32.908 1.027 14.153 0.018 +ATOM 112 CB LYS A 58 30.841 1.552 15.814 0.004 +ATOM 113 CA ARG A 59 36.305 -0.661 13.561 0.011 +ATOM 114 CB ARG A 59 38.421 -1.935 15.187 0.008 +ATOM 115 CA ALA A 60 36.419 -0.059 9.829 0.011 +ATOM 116 CB ALA A 60 36.872 0.398 9.445 0.029 +ATOM 117 CA ALA A 61 38.302 -3.273 9.308 0.003 +ATOM 118 CB ALA A 61 38.919 -3.338 9.715 0.001 +ATOM 119 CA ASP A 62 35.352 -5.099 10.865 0.004 +ATOM 120 CB ASP A 62 35.787 -5.182 12.501 0.006 +ATOM 121 CA ASN A 63 33.001 -4.017 8.092 0.006 +ATOM 122 CB ASN A 63 32.368 -2.673 8.846 0.004 +ATOM 123 CA LYS A 64 32.694 -5.159 4.467 0.006 +ATOM 124 CB LYS A 64 32.060 -6.686 2.454 0.005 +ATOM 125 CA SER A 65 34.993 -3.245 2.155 0.004 +ATOM 126 CB SER A 65 36.095 -3.211 1.838 0.005 +ATOM 127 CA LEU A 66 33.001 -2.532 -1.004 0.013 +ATOM 128 CB LEU A 66 31.147 -2.541 -0.464 0.007 +ATOM 129 CA GLY A 67 36.111 -0.993 -2.668 0.024 +ATOM 130 CA GLN A 68 38.787 1.770 -2.900 0.006 +ATOM 131 CB GLN A 68 40.491 1.743 -1.618 0.002 +ATOM 132 CA PHE A 69 39.086 5.336 -4.339 0.016 +ATOM 133 CB PHE A 69 37.435 6.502 -5.172 0.007 +ATOM 134 CA ASN A 70 41.733 8.102 -4.957 0.013 +ATOM 135 CB ASN A 70 43.096 7.344 -4.396 0.038 +ATOM 136 CA LEU A 71 40.943 11.645 -5.872 0.025 +ATOM 137 CB LEU A 71 40.049 13.294 -5.488 0.034 +ATOM 138 CA ASP A 72 44.218 13.432 -6.275 0.023 +ATOM 139 CB ASP A 72 45.151 12.943 -7.486 0.000 +ATOM 140 CA GLY A 73 45.610 16.935 -6.810 0.016 +ATOM 141 CA ILE A 74 44.931 18.719 -3.620 0.022 +ATOM 142 CB ILE A 74 45.930 18.589 -2.000 0.008 +ATOM 143 CA ASN A 75 46.656 22.169 -3.418 0.004 +ATOM 144 CB ASN A 75 46.115 22.830 -4.802 0.007 +ATOM 145 CA PRO A 76 49.080 22.541 -0.577 0.005 +ATOM 146 CB PRO A 76 49.778 23.118 -1.568 0.001 +ATOM 147 CA ALA A 77 47.116 23.505 2.577 0.007 +ATOM 148 CB ALA A 77 46.335 23.474 2.414 0.004 +ATOM 149 CA PRO A 78 47.240 22.866 6.407 0.008 +ATOM 150 CB PRO A 78 47.025 24.322 6.386 0.003 +ATOM 151 CA ARG A 79 45.593 19.969 8.234 0.013 +ATOM 152 CB ARG A 79 45.492 18.440 10.715 0.015 +ATOM 153 CA GLY A 80 41.767 20.063 8.163 0.029 +ATOM 154 CA MET A 81 41.399 22.912 5.678 0.026 +ATOM 155 CB MET A 81 42.225 24.826 6.185 0.009 +ATOM 156 CA PRO A 82 40.360 21.174 2.312 0.055 +ATOM 157 CB PRO A 82 41.858 20.920 2.344 0.084 +ATOM 158 CA GLN A 83 36.737 20.253 2.246 0.017 +ATOM 159 CB GLN A 83 36.141 22.282 1.854 0.005 +ATOM 160 CA ILE A 84 36.346 17.953 -0.719 0.056 +ATOM 161 CB ILE A 84 37.518 16.653 -0.767 0.021 +ATOM 162 CA GLU A 85 32.718 16.889 -1.332 0.022 +ATOM 163 CB GLU A 85 30.799 17.632 -1.604 0.006 +ATOM 164 CA VAL A 86 30.680 13.735 -0.420 0.060 +ATOM 165 CB VAL A 86 31.106 12.601 -1.014 0.084 +ATOM 166 CA THR A 87 27.459 11.916 -1.862 0.015 +ATOM 167 CB THR A 87 26.951 13.066 -2.742 0.077 +ATOM 168 CA PHE A 88 26.687 8.136 -1.171 0.057 +ATOM 169 CB PHE A 88 28.166 7.102 0.026 0.019 +ATOM 170 CA ASP A 89 24.093 8.119 -3.927 0.008 +ATOM 171 CB ASP A 89 23.360 8.871 -5.394 0.012 +ATOM 172 CA ILE A 90 21.775 5.064 -4.354 0.005 +ATOM 173 CB ILE A 90 21.938 3.907 -2.967 0.003 +ATOM 174 CA ASP A 91 19.585 5.036 -7.445 0.004 +ATOM 175 CB ASP A 91 20.296 4.367 -8.725 0.001 +ATOM 176 CA ALA A 92 16.315 3.208 -8.023 0.016 +ATOM 177 CB ALA A 92 15.760 3.469 -8.410 0.001 +ATOM 178 CA ASP A 93 18.141 0.400 -9.711 0.013 +ATOM 179 CB ASP A 93 18.262 0.656 -11.344 0.008 +ATOM 180 CA GLY A 94 19.968 -0.210 -6.477 0.005 +ATOM 181 CA ILE A 95 23.264 1.302 -7.673 0.002 +ATOM 182 CB ILE A 95 23.528 0.973 -9.434 0.010 +ATOM 183 CA LEU A 96 25.660 2.880 -5.233 0.014 +ATOM 184 CB LEU A 96 26.489 3.140 -3.474 0.004 +ATOM 185 CA HIS A 97 27.298 5.934 -6.915 0.002 +ATOM 186 CB HIS A 97 26.139 5.782 -8.575 0.042 +ATOM 187 CA VAL A 98 30.145 7.464 -5.011 0.118 +ATOM 188 CB VAL A 98 31.027 7.198 -3.803 0.007 +ATOM 189 CA SER A 99 32.041 10.895 -5.416 0.047 +ATOM 190 CB SER A 99 31.497 11.447 -6.346 0.041 +ATOM 191 CA ALA A 100 34.611 13.685 -4.962 0.129 +ATOM 192 CB ALA A 100 35.215 13.831 -5.426 0.064 +ATOM 193 CA LYS A 101 35.158 17.308 -4.893 0.027 +ATOM 194 CB LYS A 101 33.096 18.000 -6.220 0.025 +ATOM 195 CA ASP A 102 36.097 20.915 -5.658 0.042 +ATOM 196 CB ASP A 102 36.711 22.503 -6.185 0.021 +ATOM 197 CA LYS A 103 35.482 23.620 -3.183 0.065 +ATOM 198 CB LYS A 103 33.612 22.221 -1.774 0.050 +ATOM 199 CA ASN A 104 39.018 24.250 -4.212 0.042 +ATOM 200 CB ASN A 104 40.510 24.664 -4.203 0.070 +ATOM 201 CA SER A 105 40.269 22.677 -7.640 0.064 +ATOM 202 CB SER A 105 41.038 21.902 -8.180 0.033 +ATOM 203 CA GLY A 106 37.269 21.154 -9.382 0.023 +ATOM 204 CA LYS A 107 38.557 17.544 -9.177 0.016 +ATOM 205 CB LYS A 107 40.951 17.814 -9.849 0.003 +ATOM 206 CA GLU A 108 35.904 14.818 -9.113 0.018 +ATOM 207 CB GLU A 108 33.709 14.364 -9.083 0.007 +ATOM 208 CA GLN A 109 36.373 11.028 -8.558 0.038 +ATOM 209 CB GLN A 109 38.468 10.484 -9.488 0.006 +ATOM 210 CA LYS A 110 33.749 8.352 -9.245 0.013 +ATOM 211 CB LYS A 110 31.630 9.295 -9.946 0.003 +ATOM 212 CA ILE A 111 33.260 4.825 -7.859 0.008 +ATOM 213 CB ILE A 111 33.816 3.897 -6.421 0.003 +ATOM 214 CA THR A 112 30.223 2.846 -8.887 0.007 +ATOM 215 CB THR A 112 29.478 3.140 -10.041 0.005 +ATOM 216 CA ILE A 113 28.927 -0.423 -7.277 0.001 +ATOM 217 CB ILE A 113 29.683 -0.085 -5.671 0.004 +ATOM 218 CA LYS A 114 26.509 -2.984 -8.513 0.008 +ATOM 219 CB LYS A 114 27.658 -4.810 -9.771 0.025 +ATOM 220 CA ALA A 115 23.522 -3.493 -6.263 0.001 +ATOM 221 CB ALA A 115 22.864 -3.336 -6.546 0.005 +ATOM 222 CA SER A 116 24.485 -7.117 -6.038 0.003 +ATOM 223 CB SER A 116 24.877 -7.658 -6.954 0.010 +ATOM 224 CA SER A 117 27.755 -6.175 -4.355 0.012 +ATOM 225 CB SER A 117 28.435 -5.519 -5.025 0.000 +ATOM 226 CA GLY A 118 28.196 -6.158 -0.552 0.006 +ATOM 227 CA LEU A 119 27.068 -8.801 1.985 0.039 +ATOM 228 CB LEU A 119 28.026 -8.448 3.681 0.014 +ATOM 229 CA ASN A 120 24.978 -11.752 1.124 0.070 +ATOM 230 CB ASN A 120 25.327 -13.230 1.519 0.005 +ATOM 231 CA GLU A 121 22.106 -11.323 3.837 0.102 +ATOM 232 CB GLU A 121 19.910 -12.697 2.736 0.103 +ATOM 233 CA ASP A 122 23.209 -14.495 5.691 0.017 +ATOM 234 CB ASP A 122 22.644 -16.029 5.396 0.033 +ATOM 235 CA GLU A 123 26.180 -12.315 5.968 0.082 +ATOM 236 CB GLU A 123 27.457 -12.617 4.280 0.026 +ATOM 237 CA ILE A 124 24.286 -9.089 6.455 0.070 +ATOM 238 CB ILE A 124 22.839 -8.874 5.486 0.021 +ATOM 239 CA GLN A 125 22.769 -10.513 9.849 0.038 +ATOM 240 CB GLN A 125 21.267 -12.721 9.543 0.150 +ATOM 241 CA LYS A 126 26.126 -11.887 10.849 0.091 +ATOM 242 CB LYS A 126 28.296 -12.865 10.780 0.001 +ATOM 243 CA MET A 127 26.534 -8.126 10.450 0.013 +ATOM 244 CB MET A 127 28.937 -8.397 10.395 0.011 +ATOM 245 CA VAL A 128 23.787 -7.348 13.252 0.024 +ATOM 246 CB VAL A 128 22.539 -7.185 12.742 0.031 +ATOM 247 CA ARG A 129 24.710 -10.656 14.885 0.029 +ATOM 248 CB ARG A 129 23.896 -13.212 13.669 0.048 +ATOM 249 CA ASP A 130 28.173 -9.574 15.641 0.053 +ATOM 250 CB ASP A 130 29.246 -10.561 14.832 0.003 +ATOM 251 CA ALA A 131 27.837 -5.738 15.628 0.051 +ATOM 252 CB ALA A 131 27.328 -5.241 15.335 0.065 +ATOM 253 CA GLU A 132 26.068 -5.808 19.222 0.107 +ATOM 254 CB GLU A 132 23.585 -6.942 18.832 0.154 +ATOM 255 CA ALA A 133 28.013 -8.928 20.342 0.054 +ATOM 256 CB ALA A 133 27.990 -9.591 19.979 0.043 +ATOM 257 CA ASN A 134 30.791 -6.457 20.277 0.053 +ATOM 258 CB ASN A 134 31.555 -7.453 19.356 0.003 +ATOM 259 CA ALA A 135 28.564 -3.408 20.807 0.095 +ATOM 260 CB ALA A 135 27.970 -3.260 21.327 0.039 +ATOM 261 CA GLU A 136 30.710 -1.734 23.723 0.054 +ATOM 262 CB GLU A 136 30.970 -3.566 25.740 0.080 +ATOM 263 CA ALA A 137 33.882 -3.192 22.200 0.002 +ATOM 264 CB ALA A 137 34.185 -3.891 22.058 0.031 +ATOM 265 CA ASP A 138 32.980 -0.616 19.671 0.000 +ATOM 266 CB ASP A 138 32.383 -1.681 18.384 0.004 +ATOM 267 CA ARG A 139 32.068 1.738 22.485 0.018 +ATOM 268 CB ARG A 139 30.188 3.092 24.333 0.018 +ATOM 269 CA LYS A 140 35.683 1.386 23.513 0.043 +ATOM 270 CB LYS A 140 35.940 0.452 25.966 0.007 +ATOM 271 CA PHE A 141 37.403 1.023 20.059 0.052 +ATOM 272 CB PHE A 141 37.894 1.598 17.886 0.058 +ATOM 273 CA GLU A 142 36.327 4.729 19.196 0.076 +ATOM 274 CB GLU A 142 33.603 5.072 19.435 0.182 +ATOM 275 CA GLU A 143 36.463 5.745 22.815 0.034 +ATOM 276 CB GLU A 143 36.030 5.454 24.854 0.043 +ATOM 277 CA LEU A 144 40.081 5.502 22.109 0.006 +ATOM 278 CB LEU A 144 41.472 4.096 21.832 0.022 +ATOM 279 CA VAL A 145 39.771 7.045 18.617 0.016 +ATOM 280 CB VAL A 145 39.594 6.354 17.352 0.010 +ATOM 281 CA GLN A 146 38.315 10.288 19.844 0.179 +ATOM 282 CB GLN A 146 36.573 11.467 20.603 0.021 +ATOM 283 CA THR A 147 40.475 10.328 22.896 0.280 +ATOM 284 CB THR A 147 41.253 9.717 23.795 0.027 +ATOM 285 CA ARG A 148 43.914 10.728 21.086 0.185 +ATOM 286 CB ARG A 148 44.102 8.327 18.571 0.188 +ATOM 287 CA ASN A 149 42.338 11.951 17.910 0.028 +ATOM 288 CB ASN A 149 41.529 11.286 16.480 0.043 +ATOM 289 CA GLN A 150 41.855 14.922 20.170 0.043 +ATOM 290 CB GLN A 150 40.219 14.682 21.552 0.034 +ATOM 291 CA GLY A 151 45.513 14.866 21.024 0.012 +ATOM 292 CA ASP A 152 46.632 14.685 17.414 0.023 +ATOM 293 CB ASP A 152 46.797 14.107 15.831 0.017 +ATOM 294 CA HIS A 153 44.968 18.057 17.415 0.002 +ATOM 295 CB HIS A 153 43.696 19.679 17.684 0.011 +ATOM 296 CA LEU A 154 46.885 18.929 20.585 0.012 +ATOM 297 CB LEU A 154 46.535 18.916 22.482 0.005 +ATOM 298 CA LEU A 155 50.128 17.810 18.946 0.011 +ATOM 299 CB LEU A 155 51.431 16.372 18.596 0.015 +ATOM 300 CA HIS A 156 49.515 19.524 15.633 0.019 +ATOM 301 CB HIS A 156 49.156 19.537 13.591 0.038 +ATOM 302 CA SER A 157 48.216 22.684 17.167 0.007 +ATOM 303 CB SER A 157 47.135 22.786 17.491 0.008 +ATOM 304 CA THR A 158 50.992 22.710 19.804 0.036 +ATOM 305 CB THR A 158 51.381 23.340 21.114 0.036 +ATOM 306 CA ARG A 159 53.746 21.606 17.450 0.103 +ATOM 307 CB ARG A 159 54.833 19.038 17.262 0.006 +ATOM 308 CA LYS A 160 54.015 25.113 15.770 0.148 +ATOM 309 CB LYS A 160 50.951 25.499 14.747 0.111 +ATOM 310 CA GLN A 161 51.807 27.011 18.057 0.263 +ATOM 311 CB GLN A 161 49.819 26.935 19.130 0.075 +ATOM 312 CA VAL A 162 54.832 27.087 20.197 0.188 +ATOM 313 CB VAL A 162 55.849 26.057 20.211 0.106 +ATOM 314 CA GLU A 163 57.357 27.925 17.182 0.294 +ATOM 315 CB GLU A 163 56.784 27.428 14.577 0.317 +ATOM 316 CA GLU A 164 55.606 31.239 15.992 0.065 +ATOM 317 CB GLU A 164 52.972 31.287 15.661 0.249 +ATOM 318 CA ALA A 165 55.658 32.225 19.704 0.027 +ATOM 319 CB ALA A 165 55.421 31.701 20.144 0.097 +ATOM 320 CA GLY A 166 59.341 31.760 18.901 0.004 +ATOM 321 CA ASP A 167 61.251 34.153 21.158 0.001 +ATOM 322 CB ASP A 167 62.659 34.611 20.288 0.008 +ATOM 323 CA LYS A 168 57.930 35.021 22.678 0.008 +ATOM 324 CB LYS A 168 56.157 36.169 21.347 0.044 +ATOM 325 CA LEU A 169 58.100 31.813 24.683 0.015 +ATOM 326 CB LEU A 169 57.543 29.899 24.365 0.008 +ATOM 327 CA PRO A 170 60.260 31.269 27.830 0.005 +ATOM 328 CB PRO A 170 59.194 31.915 28.351 0.006 +ATOM 329 CA ALA A 171 63.058 28.710 27.647 0.002 +ATOM 330 CB ALA A 171 63.751 28.816 27.847 0.009 +ATOM 331 CA ASP A 172 61.713 27.079 30.786 0.002 +ATOM 332 CB ASP A 172 62.361 27.769 32.147 0.010 +ATOM 333 CA ASP A 173 58.359 26.875 29.110 0.002 +ATOM 334 CB ASP A 173 57.548 28.258 29.792 0.011 +ATOM 335 CA LYS A 174 59.805 25.736 25.792 0.006 +ATOM 336 CB LYS A 174 60.735 25.816 23.447 0.017 +ATOM 337 CA THR A 175 61.633 22.810 27.409 0.006 +ATOM 338 CB THR A 175 62.858 22.961 28.055 0.004 +ATOM 339 CA ALA A 176 58.603 21.412 29.215 0.002 +ATOM 340 CB ALA A 176 58.455 21.634 29.916 0.019 +ATOM 341 CA ILE A 177 56.478 21.366 26.120 0.017 +ATOM 342 CB ILE A 177 55.875 22.932 26.902 0.011 +ATOM 343 CA GLU A 178 59.151 19.967 23.788 0.008 +ATOM 344 CB GLU A 178 60.025 21.357 22.347 0.034 +ATOM 345 CA SER A 179 59.365 17.182 26.263 0.012 +ATOM 346 CB SER A 179 60.076 17.298 27.154 0.012 +ATOM 347 CA ALA A 180 55.583 16.882 26.656 0.002 +ATOM 348 CB ALA A 180 55.123 17.237 27.141 0.025 +ATOM 349 CA LEU A 181 55.089 16.956 22.894 0.000 +ATOM 350 CB LEU A 181 54.674 18.630 22.086 0.005 +ATOM 351 CA THR A 182 57.542 14.122 22.407 0.009 +ATOM 352 CB THR A 182 58.953 14.072 22.404 0.003 +ATOM 353 CA ALA A 183 55.810 12.032 25.053 0.012 +ATOM 354 CB ALA A 183 55.785 12.243 25.755 0.002 +ATOM 355 CA LEU A 184 52.480 12.712 23.391 0.008 +ATOM 356 CB LEU A 184 50.943 13.876 23.166 0.009 +ATOM 357 CA GLU A 185 53.848 11.733 20.050 0.010 +ATOM 358 CB GLU A 185 54.972 12.224 18.221 0.018 +ATOM 359 CA THR A 186 54.943 8.436 21.553 0.008 +ATOM 360 CB THR A 186 56.091 8.107 22.285 0.002 +ATOM 361 CA ALA A 187 51.640 7.894 23.375 0.003 +ATOM 362 CB ALA A 187 51.421 8.267 23.973 0.005 +ATOM 363 CA LEU A 188 49.824 8.501 20.114 0.003 +ATOM 364 CB LEU A 188 49.212 10.316 19.817 0.005 +ATOM 365 CA LYS A 189 51.781 5.644 18.638 0.001 +ATOM 366 CB LYS A 189 53.890 6.408 17.540 0.004 +ATOM 367 CA GLY A 190 50.093 3.100 20.869 0.003 +ATOM 368 CA GLU A 191 46.776 1.777 22.340 0.031 +ATOM 369 CB GLU A 191 46.308 0.742 20.313 0.003 +ATOM 370 CA ASP A 192 46.437 3.052 25.923 0.010 +ATOM 371 CB ASP A 192 47.278 2.863 27.390 0.026 +ATOM 372 CA LYS A 193 43.699 5.596 26.176 0.002 +ATOM 373 CB LYS A 193 41.383 6.110 26.655 0.063 +ATOM 374 CA ALA A 194 44.898 6.489 29.647 0.024 +ATOM 375 CB ALA A 194 44.896 6.020 30.231 0.019 +ATOM 376 CA ALA A 195 48.510 6.960 28.513 0.005 +ATOM 377 CB ALA A 195 48.891 6.445 28.162 0.015 +ATOM 378 CA ILE A 196 47.259 9.288 25.801 0.006 +ATOM 379 CB ILE A 196 46.827 8.382 24.312 0.003 +ATOM 380 CA GLU A 197 44.995 10.964 28.280 0.021 +ATOM 381 CB GLU A 197 43.066 10.146 28.680 0.042 +ATOM 382 CA ALA A 198 47.787 11.064 30.873 0.030 +ATOM 383 CB ALA A 198 48.457 10.673 30.979 0.026 +ATOM 384 CA LYS A 199 50.334 13.151 28.782 0.012 +ATOM 385 CB LYS A 199 52.168 11.310 27.976 0.024 +ATOM 386 CA MET A 200 47.656 15.234 27.117 0.014 +ATOM 387 CB MET A 200 45.953 14.711 25.813 0.034 +ATOM 388 CA GLN A 201 47.300 16.298 30.677 0.007 +ATOM 389 CB GLN A 201 46.619 15.522 32.678 0.025 +ATOM 390 CA GLU A 202 51.051 16.631 30.883 0.010 +ATOM 391 CB GLU A 202 53.184 15.972 30.887 0.035 +ATOM 392 CA LEU A 203 50.955 19.099 27.966 0.011 +ATOM 393 CB LEU A 203 50.843 18.579 26.102 0.001 +ATOM 394 CA ALA A 204 48.040 20.976 29.568 0.005 +ATOM 395 CB ALA A 204 47.395 20.682 29.645 0.027 +ATOM 396 CA GLN A 205 49.907 21.072 32.837 0.014 +ATOM 397 CB GLN A 205 49.403 19.510 34.243 0.026 +ATOM 398 CA VAL A 206 52.763 22.906 31.195 0.014 +ATOM 399 CB VAL A 206 53.711 21.831 30.998 0.014 +ATOM 400 CA SER A 207 51.347 24.996 28.304 0.001 +ATOM 401 CB SER A 207 51.323 24.207 27.386 0.020 +ATOM 402 CA GLN A 208 50.009 27.736 30.523 0.011 +ATOM 403 CB GLN A 208 49.050 28.251 32.398 0.014 +ATOM 404 CA LYS A 209 52.259 30.436 29.011 0.006 +ATOM 405 CB LYS A 209 53.734 32.570 28.942 0.004 +ATOM 406 CA LEU A 210 52.086 29.239 25.391 0.003 +ATOM 407 CB LEU A 210 52.031 28.451 23.619 0.014 +ATOM 408 CA MET A 211 48.292 29.559 25.482 0.016 +ATOM 409 CB MET A 211 47.780 27.368 25.275 0.002 +ATOM 410 CA GLU A 212 48.730 33.035 26.917 0.003 +ATOM 411 CB GLU A 212 49.948 34.408 27.986 0.008 +ATOM 412 CA ILE A 213 50.897 33.903 23.929 0.003 +ATOM 413 CB ILE A 213 52.580 33.804 24.144 0.008 +ATOM 414 CA ALA A 214 48.917 31.888 21.399 0.004 +ATOM 415 CB ALA A 214 48.945 31.153 21.361 0.011 +ATOM 416 CA GLN A 215 45.692 33.513 22.525 0.000 +ATOM 417 CB GLN A 215 44.375 34.577 23.937 0.003 +TER +ATOM 418 CA ASN B 1 35.599 18.111 11.019 0.003 +ATOM 419 CB ASN B 1 35.585 19.728 11.484 0.008 +ATOM 420 CA ARG B 2 36.416 14.467 10.377 0.005 +ATOM 421 CB ARG B 2 35.516 12.401 12.313 0.002 +ATOM 422 CA LEU B 3 39.683 13.699 8.541 0.031 +ATOM 423 CB LEU B 3 40.829 15.041 9.595 0.035 +ATOM 424 CA LEU B 4 40.123 10.310 6.825 0.020 +ATOM 425 CB LEU B 4 38.436 10.183 8.051 0.151 +ATOM 426 CA LEU B 5 43.615 9.478 5.479 0.012 +ATOM 427 CB LEU B 5 44.444 8.544 6.807 0.032 +ATOM 428 CA THR B 6 46.018 9.138 2.602 0.015 +ATOM 429 CB THR B 6 46.850 9.874 1.998 0.003 +ATOM 430 CA GLY B 7 46.855 5.796 0.999 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.00 ENERGY 1.47461E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.008 +ATOM 2 CB VAL A 1 2.484 0.538 -0.282 0.003 +ATOM 3 CA LEU A 2 3.292 -3.660 0.000 0.001 +ATOM 4 CB LEU A 2 2.656 -5.328 -0.664 0.000 +ATOM 5 CA LEU A 3 6.957 -3.303 1.158 0.004 +ATOM 6 CB LEU A 3 7.770 -4.507 -0.743 0.001 +ATOM 7 CA LEU A 4 9.985 -0.996 0.540 0.004 +ATOM 8 CB LEU A 4 9.618 0.211 1.857 0.001 +ATOM 9 CA ASP A 5 13.429 -1.284 -1.138 0.004 +ATOM 10 CB ASP A 5 13.188 -1.143 -2.781 0.008 +ATOM 11 CA VAL A 6 15.756 -0.658 1.781 0.001 +ATOM 12 CB VAL A 6 14.982 -1.023 2.912 0.007 +ATOM 13 CA THR A 7 19.481 -0.725 2.633 0.002 +ATOM 14 CB THR A 7 20.199 0.467 2.725 0.001 +ATOM 15 CA PRO A 8 20.054 -3.730 4.954 0.002 +ATOM 16 CB PRO A 8 20.588 -4.105 3.814 0.003 +ATOM 17 CA LEU A 9 23.354 -2.392 6.424 0.004 +ATOM 18 CB LEU A 9 24.397 -3.963 6.799 0.004 +ATOM 19 CA SER A 10 24.906 1.018 6.814 0.005 +ATOM 20 CB SER A 10 24.893 1.320 7.984 0.010 +ATOM 21 CA LEU A 11 27.070 2.632 4.107 0.006 +ATOM 22 CB LEU A 11 26.137 1.879 2.533 0.002 +ATOM 23 CA GLY A 12 30.439 4.043 4.675 0.001 +ATOM 24 CA ILE A 13 33.800 5.517 4.841 0.002 +ATOM 25 CB ILE A 13 33.220 7.009 5.580 0.006 +ATOM 26 CA GLU A 14 37.028 5.265 6.753 0.001 +ATOM 27 CB GLU A 14 38.596 4.053 7.036 0.003 +ATOM 28 CA THR A 15 38.852 6.636 9.813 0.003 +ATOM 29 CB THR A 15 38.169 7.515 11.193 0.003 +ATOM 30 CA MET A 16 42.217 8.546 10.979 0.000 +ATOM 31 CB MET A 16 42.597 10.534 11.598 0.003 +ATOM 32 CA GLY A 17 42.787 5.466 13.212 0.000 +ATOM 33 CA GLY A 18 40.219 3.179 11.677 0.001 +ATOM 34 CA VAL A 19 36.523 3.832 12.283 0.002 +ATOM 35 CB VAL A 19 35.915 4.792 13.208 0.006 +ATOM 36 CA MET A 20 33.791 3.476 9.581 0.001 +ATOM 37 CB MET A 20 32.038 2.721 8.851 0.005 +ATOM 38 CA THR A 21 31.724 6.685 10.159 0.007 +ATOM 39 CB THR A 21 30.416 7.719 10.453 0.004 +ATOM 40 CA THR A 22 28.460 6.387 8.283 0.005 +ATOM 41 CB THR A 22 27.356 5.716 8.858 0.010 +ATOM 42 CA LEU A 23 26.920 8.246 5.399 0.001 +ATOM 43 CB LEU A 23 28.438 9.086 4.444 0.004 +ATOM 44 CA ILE A 24 23.894 5.919 4.816 0.001 +ATOM 45 CB ILE A 24 23.378 6.087 3.128 0.002 +ATOM 46 CA ALA A 25 22.093 4.323 7.776 0.010 +ATOM 47 CB ALA A 25 21.802 4.870 8.263 0.020 +ATOM 48 CA LYS A 26 20.610 0.919 8.519 0.005 +ATOM 49 CB LYS A 26 20.355 -0.883 10.096 0.009 +ATOM 50 CA ASN A 27 17.178 0.269 6.988 0.004 +ATOM 51 CB ASN A 27 16.893 -0.826 8.202 0.003 +ATOM 52 CA THR A 28 17.349 3.354 4.878 0.009 +ATOM 53 CB THR A 28 18.176 4.503 4.898 0.012 +ATOM 54 CA THR A 29 14.775 3.438 2.045 0.000 +ATOM 55 CB THR A 29 13.442 3.821 2.225 0.000 +ATOM 56 CA ILE A 30 16.224 3.649 -1.641 0.004 +ATOM 57 CB ILE A 30 17.387 2.327 -2.014 0.003 +ATOM 58 CA PRO A 31 16.620 6.647 -3.773 0.004 +ATOM 59 CB PRO A 31 15.536 6.345 -4.596 0.002 +ATOM 60 CA THR A 32 19.071 8.428 -1.367 0.001 +ATOM 61 CB THR A 32 19.145 7.691 -0.109 0.013 +ATOM 62 CA LYS A 33 21.532 11.196 -1.700 0.002 +ATOM 63 CB LYS A 33 22.320 12.691 -3.461 0.002 +ATOM 64 CA HIS A 34 23.375 11.655 1.579 0.002 +ATOM 65 CB HIS A 34 22.047 10.795 2.836 0.001 +ATOM 66 CA SER A 35 26.364 13.953 2.099 0.003 +ATOM 67 CB SER A 35 26.370 14.541 1.035 0.005 +ATOM 68 CA GLN A 36 29.384 14.598 4.429 0.001 +ATOM 69 CB GLN A 36 29.675 14.009 6.429 0.001 +ATOM 70 CA VAL A 37 32.223 17.221 5.404 0.005 +ATOM 71 CB VAL A 37 32.617 18.515 4.496 0.005 +ATOM 72 CA PHE A 38 35.564 15.337 6.268 0.013 +ATOM 73 CB PHE A 38 34.498 13.709 5.367 0.000 +ATOM 74 CA SER A 39 39.055 16.726 5.520 0.008 +ATOM 75 CB SER A 39 39.597 17.825 5.485 0.000 +ATOM 76 CA THR A 40 42.782 15.873 5.061 0.016 +ATOM 77 CB THR A 40 43.851 16.503 4.433 0.005 +ATOM 78 CA ALA A 41 44.480 14.381 8.141 0.004 +ATOM 79 CB ALA A 41 44.585 13.586 8.178 0.012 +ATOM 80 CA GLU A 42 47.624 16.723 7.983 0.001 +ATOM 81 CB GLU A 42 49.340 14.738 6.841 0.000 +ATOM 82 CA ASP A 43 50.150 19.141 6.317 0.002 +ATOM 83 CB ASP A 43 50.171 19.971 7.751 0.002 +ATOM 84 CA ASN A 44 50.356 18.927 2.571 0.004 +ATOM 85 CB ASN A 44 51.752 19.496 1.721 0.000 +ATOM 86 CA GLN A 45 48.549 15.651 2.475 0.003 +ATOM 87 CB GLN A 45 47.254 14.116 3.350 0.002 +ATOM 88 CA SER A 46 48.599 16.038 -1.368 0.002 +ATOM 89 CB SER A 46 49.197 15.675 -2.381 0.005 +ATOM 90 CA ALA A 47 45.948 13.452 -2.360 0.004 +ATOM 91 CB ALA A 47 46.397 13.270 -2.974 0.002 +ATOM 92 CA VAL A 48 45.131 9.552 -1.974 0.002 +ATOM 93 CB VAL A 48 44.507 10.248 -1.269 0.003 +ATOM 94 CA SER A 49 42.094 8.041 -0.030 0.002 +ATOM 95 CB SER A 49 42.705 7.195 0.224 0.008 +ATOM 96 CA ILE A 50 38.747 6.237 0.228 0.003 +ATOM 97 CB ILE A 50 37.798 7.551 -0.592 0.001 +ATOM 98 CA HIS A 51 37.749 2.665 1.400 0.003 +ATOM 99 CB HIS A 51 38.200 1.311 2.475 0.003 +ATOM 100 CA VAL A 52 34.112 1.887 0.978 0.004 +ATOM 101 CB VAL A 52 32.991 2.624 0.167 0.006 +ATOM 102 CA LEU A 53 32.417 -0.195 3.755 0.002 +ATOM 103 CB LEU A 53 33.864 -0.543 5.004 0.003 +ATOM 104 CA GLN A 54 28.980 -1.775 4.001 0.002 +ATOM 105 CB GLN A 54 27.622 -3.203 3.230 0.001 +ATOM 106 CA GLY A 55 28.028 -1.561 7.730 0.005 +ATOM 107 CA GLU A 56 27.553 -2.088 11.592 0.010 +ATOM 108 CB GLU A 56 25.338 -1.791 11.286 0.003 +ATOM 109 CA ARG A 57 31.092 -2.225 13.060 0.003 +ATOM 110 CB ARG A 57 31.859 -4.774 14.403 0.002 +ATOM 111 CA LYS A 58 32.942 0.900 14.169 0.004 +ATOM 112 CB LYS A 58 30.871 1.412 15.851 0.001 +ATOM 113 CA ARG A 59 36.342 -0.788 13.574 0.001 +ATOM 114 CB ARG A 59 38.445 -2.063 15.186 0.003 +ATOM 115 CA ALA A 60 36.449 -0.151 9.854 0.002 +ATOM 116 CB ALA A 60 36.890 0.315 9.479 0.006 +ATOM 117 CA ALA A 61 38.333 -3.360 9.308 0.002 +ATOM 118 CB ALA A 61 38.948 -3.426 9.702 0.014 +ATOM 119 CA ASP A 62 35.376 -5.198 10.838 0.001 +ATOM 120 CB ASP A 62 35.810 -5.291 12.472 0.002 +ATOM 121 CA ASN A 63 33.030 -4.093 8.081 0.002 +ATOM 122 CB ASN A 63 32.398 -2.757 8.844 0.009 +ATOM 123 CA LYS A 64 32.728 -5.206 4.446 0.004 +ATOM 124 CB LYS A 64 32.088 -6.712 2.421 0.001 +ATOM 125 CA SER A 65 35.021 -3.262 2.156 0.002 +ATOM 126 CB SER A 65 36.131 -3.231 1.828 0.001 +ATOM 127 CA LEU A 66 33.042 -2.534 -1.011 0.001 +ATOM 128 CB LEU A 66 31.170 -2.538 -0.469 0.000 +ATOM 129 CA GLY A 67 36.142 -0.956 -2.672 0.002 +ATOM 130 CA GLN A 68 38.809 1.793 -2.880 0.004 +ATOM 131 CB GLN A 68 40.523 1.759 -1.585 0.001 +ATOM 132 CA PHE A 69 39.117 5.381 -4.251 0.003 +ATOM 133 CB PHE A 69 37.468 6.551 -5.091 0.003 +ATOM 134 CA ASN A 70 41.742 8.137 -4.890 0.000 +ATOM 135 CB ASN A 70 43.109 7.379 -4.323 0.007 +ATOM 136 CA LEU A 71 40.984 11.675 -5.732 0.002 +ATOM 137 CB LEU A 71 40.089 13.327 -5.348 0.000 +ATOM 138 CA ASP A 72 44.249 13.484 -6.145 0.003 +ATOM 139 CB ASP A 72 45.183 13.006 -7.356 0.016 +ATOM 140 CA GLY A 73 45.641 17.002 -6.615 0.003 +ATOM 141 CA ILE A 74 44.961 18.758 -3.446 0.003 +ATOM 142 CB ILE A 74 45.955 18.610 -1.826 0.000 +ATOM 143 CA ASN A 75 46.688 22.205 -3.212 0.002 +ATOM 144 CB ASN A 75 46.147 22.864 -4.581 0.004 +ATOM 145 CA PRO A 76 49.101 22.541 -0.356 0.006 +ATOM 146 CB PRO A 76 49.807 23.132 -1.348 0.002 +ATOM 147 CA ALA A 77 47.143 23.478 2.805 0.000 +ATOM 148 CB ALA A 77 46.371 23.447 2.642 0.008 +ATOM 149 CA PRO A 78 47.270 22.797 6.618 0.004 +ATOM 150 CB PRO A 78 47.053 24.265 6.610 0.001 +ATOM 151 CA ARG A 79 45.617 19.901 8.437 0.004 +ATOM 152 CB ARG A 79 45.521 18.354 10.887 0.005 +ATOM 153 CA GLY A 80 41.799 19.978 8.364 0.002 +ATOM 154 CA MET A 81 41.428 22.877 5.914 0.000 +ATOM 155 CB MET A 81 42.255 24.778 6.420 0.001 +ATOM 156 CA PRO A 82 40.373 21.144 2.485 0.002 +ATOM 157 CB PRO A 82 41.909 20.890 2.531 0.003 +ATOM 158 CA GLN A 83 36.757 20.257 2.462 0.001 +ATOM 159 CB GLN A 83 36.168 22.270 2.069 0.005 +ATOM 160 CA ILE A 84 36.384 17.932 -0.540 0.002 +ATOM 161 CB ILE A 84 37.554 16.644 -0.605 0.009 +ATOM 162 CA GLU A 85 32.713 16.902 -1.139 0.008 +ATOM 163 CB GLU A 85 30.827 17.645 -1.424 0.002 +ATOM 164 CA VAL A 86 30.721 13.739 -0.297 0.002 +ATOM 165 CB VAL A 86 31.161 12.599 -0.895 0.004 +ATOM 166 CA THR A 87 27.516 11.953 -1.730 0.002 +ATOM 167 CB THR A 87 26.980 13.106 -2.623 0.004 +ATOM 168 CA PHE A 88 26.701 8.109 -1.084 0.004 +ATOM 169 CB PHE A 88 28.188 7.099 0.098 0.001 +ATOM 170 CA ASP A 89 24.130 8.150 -3.824 0.002 +ATOM 171 CB ASP A 89 23.399 8.915 -5.291 0.002 +ATOM 172 CA ILE A 90 21.802 5.100 -4.290 0.005 +ATOM 173 CB ILE A 90 21.964 3.931 -2.912 0.005 +ATOM 174 CA ASP A 91 19.608 5.096 -7.383 0.004 +ATOM 175 CB ASP A 91 20.326 4.438 -8.671 0.005 +ATOM 176 CA ALA A 92 16.360 3.283 -7.978 0.003 +ATOM 177 CB ALA A 92 15.789 3.539 -8.363 0.006 +ATOM 178 CA ASP A 93 18.174 0.486 -9.692 0.001 +ATOM 179 CB ASP A 93 18.295 0.750 -11.313 0.003 +ATOM 180 CA GLY A 94 20.009 -0.157 -6.471 0.001 +ATOM 181 CA ILE A 95 23.279 1.364 -7.643 0.006 +ATOM 182 CB ILE A 95 23.550 1.054 -9.400 0.000 +ATOM 183 CA LEU A 96 25.699 2.933 -5.188 0.001 +ATOM 184 CB LEU A 96 26.524 3.172 -3.432 0.002 +ATOM 185 CA HIS A 97 27.336 5.991 -6.840 0.001 +ATOM 186 CB HIS A 97 26.177 5.854 -8.489 0.003 +ATOM 187 CA VAL A 98 30.173 7.505 -4.930 0.004 +ATOM 188 CB VAL A 98 31.059 7.224 -3.724 0.000 +ATOM 189 CA SER A 99 32.023 10.937 -5.331 0.001 +ATOM 190 CB SER A 99 31.512 11.507 -6.238 0.001 +ATOM 191 CA ALA A 100 34.692 13.678 -4.820 0.007 +ATOM 192 CB ALA A 100 35.232 13.854 -5.274 0.010 +ATOM 193 CA LYS A 101 35.162 17.333 -4.702 0.001 +ATOM 194 CB LYS A 101 33.114 18.048 -6.037 0.006 +ATOM 195 CA ASP A 102 36.125 20.971 -5.482 0.002 +ATOM 196 CB ASP A 102 36.735 22.558 -5.983 0.002 +ATOM 197 CA LYS A 103 35.503 23.667 -2.946 0.004 +ATOM 198 CB LYS A 103 33.623 22.236 -1.551 0.005 +ATOM 199 CA ASN A 104 39.060 24.299 -3.974 0.001 +ATOM 200 CB ASN A 104 40.566 24.711 -3.968 0.004 +ATOM 201 CA SER A 105 40.320 22.747 -7.425 0.001 +ATOM 202 CB SER A 105 41.080 21.970 -7.975 0.003 +ATOM 203 CA GLY A 106 37.303 21.220 -9.211 0.001 +ATOM 204 CA LYS A 107 38.580 17.619 -9.000 0.004 +ATOM 205 CB LYS A 107 40.977 17.896 -9.674 0.006 +ATOM 206 CA GLU A 108 35.940 14.901 -8.993 0.001 +ATOM 207 CB GLU A 108 33.744 14.441 -8.945 0.003 +ATOM 208 CA GLN A 109 36.391 11.103 -8.439 0.002 +ATOM 209 CB GLN A 109 38.503 10.561 -9.379 0.001 +ATOM 210 CA LYS A 110 33.765 8.415 -9.143 0.003 +ATOM 211 CB LYS A 110 31.657 9.376 -9.843 0.004 +ATOM 212 CA ILE A 111 33.287 4.905 -7.801 0.000 +ATOM 213 CB ILE A 111 33.843 3.956 -6.367 0.008 +ATOM 214 CA THR A 112 30.242 2.912 -8.848 0.001 +ATOM 215 CB THR A 112 29.508 3.218 -9.997 0.003 +ATOM 216 CA ILE A 113 28.962 -0.363 -7.262 0.000 +ATOM 217 CB ILE A 113 29.712 -0.033 -5.658 0.002 +ATOM 218 CA LYS A 114 26.543 -2.906 -8.515 0.001 +ATOM 219 CB LYS A 114 27.681 -4.716 -9.786 0.003 +ATOM 220 CA ALA A 115 23.561 -3.445 -6.281 0.005 +ATOM 221 CB ALA A 115 22.892 -3.274 -6.551 0.011 +ATOM 222 CA SER A 116 24.511 -7.063 -6.073 0.001 +ATOM 223 CB SER A 116 24.911 -7.604 -6.993 0.010 +ATOM 224 CA SER A 117 27.782 -6.140 -4.388 0.002 +ATOM 225 CB SER A 117 28.465 -5.476 -5.051 0.002 +ATOM 226 CA GLY A 118 28.214 -6.169 -0.582 0.004 +ATOM 227 CA LEU A 119 27.100 -8.809 1.926 0.004 +ATOM 228 CB LEU A 119 28.049 -8.475 3.620 0.004 +ATOM 229 CA ASN A 120 25.031 -11.765 1.028 0.009 +ATOM 230 CB ASN A 120 25.361 -13.249 1.426 0.008 +ATOM 231 CA GLU A 121 22.140 -11.346 3.773 0.001 +ATOM 232 CB GLU A 121 19.918 -12.728 2.640 0.002 +ATOM 233 CA ASP A 122 23.263 -14.532 5.584 0.004 +ATOM 234 CB ASP A 122 22.685 -16.065 5.278 0.002 +ATOM 235 CA GLU A 123 26.209 -12.385 5.874 0.002 +ATOM 236 CB GLU A 123 27.479 -12.656 4.200 0.002 +ATOM 237 CA ILE A 124 24.351 -9.147 6.375 0.000 +ATOM 238 CB ILE A 124 22.872 -8.917 5.419 0.003 +ATOM 239 CA GLN A 125 22.795 -10.587 9.803 0.002 +ATOM 240 CB GLN A 125 21.276 -12.826 9.460 0.001 +ATOM 241 CA LYS A 126 26.150 -11.977 10.757 0.002 +ATOM 242 CB LYS A 126 28.327 -12.957 10.688 0.009 +ATOM 243 CA MET A 127 26.587 -8.224 10.363 0.001 +ATOM 244 CB MET A 127 28.970 -8.489 10.338 0.002 +ATOM 245 CA VAL A 128 23.793 -7.475 13.240 0.001 +ATOM 246 CB VAL A 128 22.575 -7.299 12.711 0.012 +ATOM 247 CA ARG A 129 24.742 -10.784 14.778 0.001 +ATOM 248 CB ARG A 129 23.931 -13.312 13.576 0.003 +ATOM 249 CA ASP A 130 28.206 -9.723 15.583 0.002 +ATOM 250 CB ASP A 130 29.276 -10.686 14.761 0.012 +ATOM 251 CA ALA A 131 27.884 -5.886 15.578 0.004 +ATOM 252 CB ALA A 131 27.353 -5.373 15.290 0.011 +ATOM 253 CA GLU A 132 26.096 -5.954 19.198 0.001 +ATOM 254 CB GLU A 132 23.585 -7.108 18.791 0.002 +ATOM 255 CA ALA A 133 28.077 -9.107 20.291 0.003 +ATOM 256 CB ALA A 133 28.031 -9.775 19.905 0.006 +ATOM 257 CA ASN A 134 30.827 -6.637 20.242 0.004 +ATOM 258 CB ASN A 134 31.582 -7.620 19.311 0.001 +ATOM 259 CA ALA A 135 28.571 -3.587 20.772 0.002 +ATOM 260 CB ALA A 135 27.988 -3.440 21.308 0.015 +ATOM 261 CA GLU A 136 30.737 -1.927 23.719 0.008 +ATOM 262 CB GLU A 136 31.004 -3.800 25.744 0.009 +ATOM 263 CA ALA A 137 33.929 -3.383 22.185 0.003 +ATOM 264 CB ALA A 137 34.219 -4.096 22.037 0.018 +ATOM 265 CA ASP A 138 32.998 -0.785 19.689 0.002 +ATOM 266 CB ASP A 138 32.408 -1.843 18.389 0.003 +ATOM 267 CA ARG A 139 32.106 1.536 22.505 0.001 +ATOM 268 CB ARG A 139 30.225 2.875 24.369 0.001 +ATOM 269 CA LYS A 140 35.723 1.195 23.539 0.000 +ATOM 270 CB LYS A 140 35.977 0.230 25.992 0.004 +ATOM 271 CA PHE A 141 37.444 0.808 20.091 0.000 +ATOM 272 CB PHE A 141 37.923 1.427 17.935 0.004 +ATOM 273 CA GLU A 142 36.369 4.608 19.250 0.003 +ATOM 274 CB GLU A 142 33.610 4.927 19.502 0.001 +ATOM 275 CA GLU A 143 36.507 5.521 22.881 0.003 +ATOM 276 CB GLU A 143 36.067 5.233 24.904 0.001 +ATOM 277 CA LEU A 144 40.105 5.302 22.183 0.003 +ATOM 278 CB LEU A 144 41.491 3.912 21.891 0.005 +ATOM 279 CA VAL A 145 39.802 6.878 18.695 0.002 +ATOM 280 CB VAL A 145 39.633 6.206 17.428 0.011 +ATOM 281 CA GLN A 146 38.344 10.123 19.930 0.000 +ATOM 282 CB GLN A 146 36.611 11.280 20.712 0.001 +ATOM 283 CA THR A 147 40.437 10.126 23.056 0.004 +ATOM 284 CB THR A 147 41.276 9.505 23.909 0.001 +ATOM 285 CA ARG A 148 43.983 10.593 21.216 0.003 +ATOM 286 CB ARG A 148 44.148 8.154 18.630 0.001 +ATOM 287 CA ASN A 149 42.357 11.798 18.039 0.002 +ATOM 288 CB ASN A 149 41.568 11.146 16.615 0.002 +ATOM 289 CA GLN A 150 41.881 14.721 20.323 0.007 +ATOM 290 CB GLN A 150 40.259 14.492 21.685 0.002 +ATOM 291 CA GLY A 151 45.541 14.669 21.166 0.010 +ATOM 292 CA ASP A 152 46.649 14.555 17.570 0.007 +ATOM 293 CB ASP A 152 46.824 13.974 15.982 0.001 +ATOM 294 CA HIS A 153 44.997 17.907 17.584 0.002 +ATOM 295 CB HIS A 153 43.734 19.519 17.872 0.001 +ATOM 296 CA LEU A 154 46.912 18.751 20.764 0.003 +ATOM 297 CB LEU A 154 46.567 18.722 22.659 0.000 +ATOM 298 CA LEU A 155 50.158 17.651 19.105 0.002 +ATOM 299 CB LEU A 155 51.456 16.219 18.751 0.011 +ATOM 300 CA HIS A 156 49.534 19.372 15.822 0.002 +ATOM 301 CB HIS A 156 49.183 19.413 13.796 0.000 +ATOM 302 CA SER A 157 48.238 22.539 17.369 0.008 +ATOM 303 CB SER A 157 47.156 22.634 17.708 0.002 +ATOM 304 CA THR A 158 51.031 22.539 20.024 0.003 +ATOM 305 CB THR A 158 51.419 23.160 21.346 0.001 +ATOM 306 CA ARG A 159 53.777 21.429 17.665 0.003 +ATOM 307 CB ARG A 159 54.861 18.888 17.451 0.003 +ATOM 308 CA LYS A 160 54.079 24.985 15.997 0.002 +ATOM 309 CB LYS A 160 50.964 25.384 14.982 0.001 +ATOM 310 CA GLN A 161 51.847 26.832 18.323 0.002 +ATOM 311 CB GLN A 161 49.872 26.762 19.374 0.003 +ATOM 312 CA VAL A 162 54.792 26.897 20.483 0.001 +ATOM 313 CB VAL A 162 55.855 25.885 20.468 0.006 +ATOM 314 CA GLU A 163 57.447 27.754 17.464 0.004 +ATOM 315 CB GLU A 163 56.831 27.285 14.792 0.002 +ATOM 316 CA GLU A 164 55.652 31.119 16.269 0.006 +ATOM 317 CB GLU A 164 52.963 31.157 15.940 0.003 +ATOM 318 CA ALA A 165 55.704 32.049 20.018 0.007 +ATOM 319 CB ALA A 165 55.447 31.516 20.466 0.016 +ATOM 320 CA GLY A 166 59.376 31.587 19.197 0.004 +ATOM 321 CA ASP A 167 61.267 33.976 21.467 0.006 +ATOM 322 CB ASP A 167 62.681 34.434 20.606 0.001 +ATOM 323 CA LYS A 168 57.970 34.815 23.004 0.003 +ATOM 324 CB LYS A 168 56.200 35.969 21.686 0.001 +ATOM 325 CA LEU A 169 58.122 31.600 24.961 0.002 +ATOM 326 CB LEU A 169 57.570 29.689 24.637 0.004 +ATOM 327 CA PRO A 170 60.279 31.028 28.122 0.005 +ATOM 328 CB PRO A 170 59.229 31.664 28.650 0.002 +ATOM 329 CA ALA A 171 63.084 28.462 27.914 0.001 +ATOM 330 CB ALA A 171 63.776 28.567 28.110 0.010 +ATOM 331 CA ASP A 172 61.740 26.814 31.042 0.004 +ATOM 332 CB ASP A 172 62.387 27.484 32.400 0.003 +ATOM 333 CA ASP A 173 58.394 26.621 29.354 0.001 +ATOM 334 CB ASP A 173 57.582 27.989 30.050 0.003 +ATOM 335 CA LYS A 174 59.823 25.509 26.050 0.004 +ATOM 336 CB LYS A 174 60.757 25.613 23.698 0.007 +ATOM 337 CA THR A 175 61.672 22.576 27.622 0.005 +ATOM 338 CB THR A 175 62.891 22.720 28.271 0.001 +ATOM 339 CA ALA A 176 58.628 21.154 29.411 0.004 +ATOM 340 CB ALA A 176 58.473 21.368 30.124 0.003 +ATOM 341 CA ILE A 177 56.509 21.142 26.325 0.006 +ATOM 342 CB ILE A 177 55.901 22.705 27.120 0.007 +ATOM 343 CA GLU A 178 59.191 19.746 23.991 0.006 +ATOM 344 CB GLU A 178 60.054 21.149 22.562 0.003 +ATOM 345 CA SER A 179 59.400 16.963 26.419 0.003 +ATOM 346 CB SER A 179 60.098 17.058 27.316 0.002 +ATOM 347 CA ALA A 180 55.613 16.652 26.822 0.001 +ATOM 348 CB ALA A 180 55.168 17.002 27.302 0.002 +ATOM 349 CA LEU A 181 55.125 16.748 23.061 0.006 +ATOM 350 CB LEU A 181 54.702 18.431 22.268 0.002 +ATOM 351 CA THR A 182 57.569 13.935 22.549 0.008 +ATOM 352 CB THR A 182 58.979 13.879 22.545 0.000 +ATOM 353 CA ALA A 183 55.833 11.816 25.176 0.001 +ATOM 354 CB ALA A 183 55.811 12.020 25.879 0.000 +ATOM 355 CA LEU A 184 52.512 12.504 23.501 0.002 +ATOM 356 CB LEU A 184 50.978 13.668 23.300 0.004 +ATOM 357 CA GLU A 185 53.883 11.557 20.177 0.002 +ATOM 358 CB GLU A 185 55.002 12.057 18.355 0.002 +ATOM 359 CA THR A 186 54.973 8.255 21.654 0.003 +ATOM 360 CB THR A 186 56.120 7.914 22.378 0.006 +ATOM 361 CA ALA A 187 51.672 7.697 23.463 0.003 +ATOM 362 CB ALA A 187 51.454 8.063 24.060 0.045 +ATOM 363 CA LEU A 188 49.860 8.328 20.201 0.002 +ATOM 364 CB LEU A 188 49.247 10.139 19.926 0.012 +ATOM 365 CA LYS A 189 51.813 5.483 18.710 0.001 +ATOM 366 CB LYS A 189 53.917 6.255 17.618 0.005 +ATOM 367 CA GLY A 190 50.120 2.919 20.908 0.002 +ATOM 368 CA GLU A 191 46.815 1.587 22.379 0.002 +ATOM 369 CB GLU A 191 46.344 0.565 20.337 0.001 +ATOM 370 CA ASP A 192 46.450 2.851 25.965 0.001 +ATOM 371 CB ASP A 192 47.299 2.634 27.427 0.000 +ATOM 372 CA LYS A 193 43.734 5.352 26.249 0.000 +ATOM 373 CB LYS A 193 41.433 5.870 26.725 0.001 +ATOM 374 CA ALA A 194 44.929 6.241 29.712 0.002 +ATOM 375 CB ALA A 194 44.924 5.766 30.293 0.002 +ATOM 376 CA ALA A 195 48.536 6.727 28.589 0.003 +ATOM 377 CB ALA A 195 48.913 6.199 28.228 0.004 +ATOM 378 CA ILE A 196 47.281 9.052 25.908 0.002 +ATOM 379 CB ILE A 196 46.858 8.174 24.405 0.005 +ATOM 380 CA GLU A 197 45.033 10.720 28.396 0.008 +ATOM 381 CB GLU A 197 43.113 9.902 28.784 0.002 +ATOM 382 CA ALA A 198 47.797 10.779 30.987 0.007 +ATOM 383 CB ALA A 198 48.472 10.403 31.093 0.016 +ATOM 384 CA LYS A 199 50.361 12.896 28.909 0.001 +ATOM 385 CB LYS A 199 52.196 11.068 28.079 0.006 +ATOM 386 CA MET A 200 47.690 15.003 27.288 0.003 +ATOM 387 CB MET A 200 45.991 14.485 25.974 0.004 +ATOM 388 CA GLN A 201 47.341 16.035 30.824 0.007 +ATOM 389 CB GLN A 201 46.655 15.240 32.818 0.003 +ATOM 390 CA GLU A 202 51.075 16.356 31.046 0.002 +ATOM 391 CB GLU A 202 53.197 15.707 31.044 0.004 +ATOM 392 CA LEU A 203 50.980 18.846 28.155 0.001 +ATOM 393 CB LEU A 203 50.872 18.353 26.280 0.003 +ATOM 394 CA ALA A 204 48.074 20.716 29.779 0.001 +ATOM 395 CB ALA A 204 47.435 20.416 29.850 0.005 +ATOM 396 CA GLN A 205 49.942 20.782 33.033 0.006 +ATOM 397 CB GLN A 205 49.434 19.222 34.422 0.007 +ATOM 398 CA VAL A 206 52.786 22.617 31.410 0.004 +ATOM 399 CB VAL A 206 53.729 21.563 31.207 0.011 +ATOM 400 CA SER A 207 51.369 24.760 28.550 0.002 +ATOM 401 CB SER A 207 51.354 23.978 27.624 0.001 +ATOM 402 CA GLN A 208 50.046 27.455 30.761 0.001 +ATOM 403 CB GLN A 208 49.085 27.966 32.653 0.000 +ATOM 404 CA LYS A 209 52.277 30.181 29.302 0.002 +ATOM 405 CB LYS A 209 53.761 32.320 29.240 0.000 +ATOM 406 CA LEU A 210 52.127 29.011 25.667 0.005 +ATOM 407 CB LEU A 210 52.064 28.235 23.884 0.002 +ATOM 408 CA MET A 211 48.315 29.348 25.758 0.004 +ATOM 409 CB MET A 211 47.807 27.149 25.533 0.010 +ATOM 410 CA GLU A 212 48.760 32.804 27.219 0.001 +ATOM 411 CB GLU A 212 49.974 34.159 28.297 0.002 +ATOM 412 CA ILE A 213 50.933 33.689 24.239 0.001 +ATOM 413 CB ILE A 213 52.607 33.592 24.464 0.011 +ATOM 414 CA ALA A 214 48.942 31.696 21.703 0.002 +ATOM 415 CB ALA A 214 48.969 30.962 21.658 0.010 +ATOM 416 CA GLN A 215 45.719 33.315 22.829 0.009 +ATOM 417 CB GLN A 215 44.408 34.365 24.252 0.000 +TER +ATOM 418 CA ASN B 1 35.631 17.998 11.190 0.002 +ATOM 419 CB ASN B 1 35.612 19.619 11.675 0.006 +ATOM 420 CA ARG B 2 36.437 14.387 10.529 0.000 +ATOM 421 CB ARG B 2 35.546 12.295 12.441 0.001 +ATOM 422 CA LEU B 3 39.716 13.623 8.675 0.002 +ATOM 423 CB LEU B 3 40.866 14.968 9.752 0.004 +ATOM 424 CA LEU B 4 40.159 10.262 6.912 0.003 +ATOM 425 CB LEU B 4 38.440 10.130 8.138 0.001 +ATOM 426 CA LEU B 5 43.649 9.433 5.587 0.002 +ATOM 427 CB LEU B 5 44.483 8.477 6.917 0.001 +ATOM 428 CA THR B 6 46.056 9.120 2.688 0.000 +ATOM 429 CB THR B 6 46.880 9.859 2.105 0.004 +ATOM 430 CA GLY B 7 46.886 5.762 1.066 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.10 ENERGY 1.27307E+03 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.018 +ATOM 2 CB VAL A 1 2.501 0.534 -0.285 0.008 +ATOM 3 CA LEU A 2 3.306 -3.666 0.000 0.035 +ATOM 4 CB LEU A 2 2.670 -5.336 -0.683 0.002 +ATOM 5 CA LEU A 3 6.984 -3.331 1.128 0.069 +ATOM 6 CB LEU A 3 7.780 -4.508 -0.754 0.020 +ATOM 7 CA LEU A 4 10.001 -1.009 0.534 0.001 +ATOM 8 CB LEU A 4 9.632 0.196 1.857 0.000 +ATOM 9 CA ASP A 5 13.445 -1.281 -1.147 0.004 +ATOM 10 CB ASP A 5 13.204 -1.135 -2.790 0.008 +ATOM 11 CA VAL A 6 15.774 -0.670 1.784 0.001 +ATOM 12 CB VAL A 6 14.989 -1.042 2.904 0.006 +ATOM 13 CA THR A 7 19.496 -0.742 2.626 0.001 +ATOM 14 CB THR A 7 20.214 0.447 2.725 0.001 +ATOM 15 CA PRO A 8 20.069 -3.761 4.948 0.001 +ATOM 16 CB PRO A 8 20.599 -4.129 3.800 0.001 +ATOM 17 CA LEU A 9 23.367 -2.420 6.415 0.004 +ATOM 18 CB LEU A 9 24.406 -3.993 6.784 0.005 +ATOM 19 CA SER A 10 24.930 0.990 6.811 0.004 +ATOM 20 CB SER A 10 24.916 1.282 7.981 0.018 +ATOM 21 CA LEU A 11 27.073 2.600 4.111 0.031 +ATOM 22 CB LEU A 11 26.151 1.859 2.536 0.002 +ATOM 23 CA GLY A 12 30.444 4.011 4.693 0.001 +ATOM 24 CA ILE A 13 33.823 5.500 4.860 0.010 +ATOM 25 CB ILE A 13 33.241 6.990 5.603 0.013 +ATOM 26 CA GLU A 14 37.040 5.239 6.769 0.061 +ATOM 27 CB GLU A 14 38.617 4.021 7.047 0.010 +ATOM 28 CA THR A 15 38.867 6.608 9.855 0.021 +ATOM 29 CB THR A 15 38.188 7.463 11.213 0.028 +ATOM 30 CA MET A 16 42.217 8.488 10.998 0.011 +ATOM 31 CB MET A 16 42.605 10.487 11.631 0.008 +ATOM 32 CA GLY A 17 42.806 5.422 13.234 0.003 +ATOM 33 CA GLY A 18 40.234 3.126 11.681 0.001 +ATOM 34 CA VAL A 19 36.537 3.788 12.301 0.010 +ATOM 35 CB VAL A 19 35.932 4.739 13.219 0.003 +ATOM 36 CA MET A 20 33.811 3.442 9.593 0.012 +ATOM 37 CB MET A 20 32.053 2.689 8.860 0.004 +ATOM 38 CA THR A 21 31.735 6.648 10.179 0.008 +ATOM 39 CB THR A 21 30.432 7.672 10.483 0.013 +ATOM 40 CA THR A 22 28.473 6.339 8.294 0.012 +ATOM 41 CB THR A 22 27.377 5.673 8.871 0.011 +ATOM 42 CA LEU A 23 26.940 8.224 5.422 0.004 +ATOM 43 CB LEU A 23 28.454 9.068 4.475 0.003 +ATOM 44 CA ILE A 24 23.909 5.893 4.835 0.005 +ATOM 45 CB ILE A 24 23.394 6.066 3.146 0.002 +ATOM 46 CA ALA A 25 22.108 4.298 7.798 0.013 +ATOM 47 CB ALA A 25 21.819 4.847 8.275 0.015 +ATOM 48 CA LYS A 26 20.605 0.879 8.522 0.005 +ATOM 49 CB LYS A 26 20.363 -0.934 10.097 0.016 +ATOM 50 CA ASN A 27 17.204 0.229 6.988 0.003 +ATOM 51 CB ASN A 27 16.912 -0.867 8.199 0.005 +ATOM 52 CA THR A 28 17.355 3.339 4.879 0.038 +ATOM 53 CB THR A 28 18.195 4.487 4.915 0.010 +ATOM 54 CA THR A 29 14.794 3.417 2.039 0.006 +ATOM 55 CB THR A 29 13.460 3.805 2.235 0.005 +ATOM 56 CA ILE A 30 16.234 3.643 -1.608 0.019 +ATOM 57 CB ILE A 30 17.401 2.324 -1.997 0.014 +ATOM 58 CA PRO A 31 16.636 6.664 -3.752 0.007 +ATOM 59 CB PRO A 31 15.552 6.358 -4.574 0.007 +ATOM 60 CA THR A 32 19.071 8.414 -1.331 0.009 +ATOM 61 CB THR A 32 19.152 7.673 -0.081 0.018 +ATOM 62 CA LYS A 33 21.560 11.194 -1.663 0.007 +ATOM 63 CB LYS A 33 22.339 12.698 -3.418 0.005 +ATOM 64 CA HIS A 34 23.388 11.645 1.618 0.001 +ATOM 65 CB HIS A 34 22.060 10.773 2.874 0.002 +ATOM 66 CA SER A 35 26.377 13.938 2.151 0.010 +ATOM 67 CB SER A 35 26.384 14.526 1.094 0.016 +ATOM 68 CA GLN A 36 29.396 14.586 4.476 0.012 +ATOM 69 CB GLN A 36 29.688 13.980 6.479 0.003 +ATOM 70 CA VAL A 37 32.239 17.185 5.452 0.007 +ATOM 71 CB VAL A 37 32.626 18.480 4.562 0.041 +ATOM 72 CA PHE A 38 35.587 15.309 6.324 0.019 +ATOM 73 CB PHE A 38 34.512 13.681 5.414 0.001 +ATOM 74 CA SER A 39 39.079 16.700 5.589 0.010 +ATOM 75 CB SER A 39 39.613 17.797 5.545 0.002 +ATOM 76 CA THR A 40 42.804 15.845 5.112 0.017 +ATOM 77 CB THR A 40 43.871 16.478 4.491 0.003 +ATOM 78 CA ALA A 41 44.513 14.347 8.194 0.074 +ATOM 79 CB ALA A 41 44.601 13.552 8.214 0.015 +ATOM 80 CA GLU A 42 47.648 16.670 8.027 0.037 +ATOM 81 CB GLU A 42 49.349 14.711 6.894 0.023 +ATOM 82 CA ASP A 43 50.156 19.113 6.389 0.003 +ATOM 83 CB ASP A 43 50.185 19.934 7.818 0.001 +ATOM 84 CA ASN A 44 50.372 18.911 2.633 0.004 +ATOM 85 CB ASN A 44 51.767 19.484 1.786 0.000 +ATOM 86 CA GLN A 45 48.555 15.636 2.527 0.004 +ATOM 87 CB GLN A 45 47.268 14.099 3.396 0.001 +ATOM 88 CA SER A 46 48.614 16.028 -1.312 0.020 +ATOM 89 CB SER A 46 49.204 15.676 -2.329 0.008 +ATOM 90 CA ALA A 47 45.969 13.445 -2.318 0.012 +ATOM 91 CB ALA A 47 46.406 13.267 -2.928 0.011 +ATOM 92 CA VAL A 48 45.150 9.553 -1.949 0.017 +ATOM 93 CB VAL A 48 44.515 10.248 -1.234 0.021 +ATOM 94 CA SER A 49 42.108 8.034 -0.009 0.001 +ATOM 95 CB SER A 49 42.722 7.176 0.252 0.016 +ATOM 96 CA ILE A 50 38.766 6.221 0.260 0.014 +ATOM 97 CB ILE A 50 37.813 7.542 -0.563 0.003 +ATOM 98 CA HIS A 51 37.766 2.671 1.400 0.022 +ATOM 99 CB HIS A 51 38.213 1.294 2.479 0.001 +ATOM 100 CA VAL A 52 34.124 1.870 0.990 0.000 +ATOM 101 CB VAL A 52 33.005 2.616 0.185 0.014 +ATOM 102 CA LEU A 53 32.440 -0.211 3.749 0.009 +ATOM 103 CB LEU A 53 33.883 -0.566 5.005 0.003 +ATOM 104 CA GLN A 54 28.995 -1.795 3.995 0.002 +ATOM 105 CB GLN A 54 27.634 -3.225 3.222 0.004 +ATOM 106 CA GLY A 55 28.042 -1.599 7.725 0.008 +ATOM 107 CA GLU A 56 27.570 -2.146 11.578 0.016 +ATOM 108 CB GLU A 56 25.349 -1.834 11.282 0.001 +ATOM 109 CA ARG A 57 31.110 -2.282 13.045 0.000 +ATOM 110 CB ARG A 57 31.875 -4.835 14.389 0.002 +ATOM 111 CA LYS A 58 32.957 0.847 14.177 0.011 +ATOM 112 CB LYS A 58 30.887 1.348 15.858 0.002 +ATOM 113 CA ARG A 59 36.351 -0.832 13.575 0.005 +ATOM 114 CB ARG A 59 38.459 -2.125 15.184 0.004 +ATOM 115 CA ALA A 60 36.466 -0.194 9.844 0.003 +ATOM 116 CB ALA A 60 36.909 0.269 9.481 0.004 +ATOM 117 CA ALA A 61 38.339 -3.397 9.300 0.001 +ATOM 118 CB ALA A 61 38.963 -3.457 9.697 0.011 +ATOM 119 CA ASP A 62 35.399 -5.240 10.820 0.001 +ATOM 120 CB ASP A 62 35.824 -5.339 12.458 0.003 +ATOM 121 CA ASN A 63 33.039 -4.128 8.064 0.002 +ATOM 122 CB ASN A 63 32.417 -2.787 8.837 0.009 +ATOM 123 CA LYS A 64 32.749 -5.227 4.423 0.002 +ATOM 124 CB LYS A 64 32.101 -6.725 2.398 0.001 +ATOM 125 CA SER A 65 35.031 -3.270 2.153 0.000 +ATOM 126 CB SER A 65 36.143 -3.246 1.818 0.001 +ATOM 127 CA LEU A 66 33.057 -2.544 -1.024 0.002 +ATOM 128 CB LEU A 66 31.185 -2.546 -0.478 0.000 +ATOM 129 CA GLY A 67 36.163 -0.948 -2.668 0.002 +ATOM 130 CA GLN A 68 38.818 1.793 -2.878 0.004 +ATOM 131 CB GLN A 68 40.537 1.758 -1.579 0.001 +ATOM 132 CA PHE A 69 39.137 5.375 -4.224 0.019 +ATOM 133 CB PHE A 69 37.484 6.560 -5.063 0.003 +ATOM 134 CA ASN A 70 41.752 8.139 -4.863 0.003 +ATOM 135 CB ASN A 70 43.121 7.389 -4.293 0.004 +ATOM 136 CA LEU A 71 40.999 11.690 -5.691 0.008 +ATOM 137 CB LEU A 71 40.102 13.337 -5.303 0.001 +ATOM 138 CA ASP A 72 44.261 13.504 -6.104 0.004 +ATOM 139 CB ASP A 72 45.193 13.021 -7.323 0.016 +ATOM 140 CA GLY A 73 45.658 17.015 -6.560 0.008 +ATOM 141 CA ILE A 74 44.976 18.772 -3.370 0.008 +ATOM 142 CB ILE A 74 45.969 18.609 -1.763 0.002 +ATOM 143 CA ASN A 75 46.694 22.203 -3.146 0.005 +ATOM 144 CB ASN A 75 46.158 22.869 -4.511 0.013 +ATOM 145 CA PRO A 76 49.116 22.534 -0.263 0.015 +ATOM 146 CB PRO A 76 49.823 23.126 -1.264 0.004 +ATOM 147 CA ALA A 77 47.159 23.462 2.888 0.002 +ATOM 148 CB ALA A 77 46.389 23.437 2.721 0.008 +ATOM 149 CA PRO A 78 47.280 22.766 6.689 0.017 +ATOM 150 CB PRO A 78 47.067 24.230 6.691 0.004 +ATOM 151 CA ARG A 79 45.634 19.867 8.493 0.005 +ATOM 152 CB ARG A 79 45.541 18.304 10.950 0.005 +ATOM 153 CA GLY A 80 41.822 19.940 8.437 0.006 +ATOM 154 CA MET A 81 41.440 22.844 5.983 0.014 +ATOM 155 CB MET A 81 42.268 24.744 6.500 0.007 +ATOM 156 CA PRO A 82 40.404 21.135 2.565 0.016 +ATOM 157 CB PRO A 82 41.921 20.880 2.605 0.011 +ATOM 158 CA GLN A 83 36.767 20.232 2.523 0.012 +ATOM 159 CB GLN A 83 36.178 22.258 2.138 0.010 +ATOM 160 CA ILE A 84 36.393 17.926 -0.474 0.006 +ATOM 161 CB ILE A 84 37.573 16.637 -0.540 0.010 +ATOM 162 CA GLU A 85 32.737 16.903 -1.080 0.004 +ATOM 163 CB GLU A 85 30.840 17.645 -1.361 0.005 +ATOM 164 CA VAL A 86 30.730 13.740 -0.251 0.004 +ATOM 165 CB VAL A 86 31.171 12.593 -0.848 0.004 +ATOM 166 CA THR A 87 27.528 11.942 -1.686 0.006 +ATOM 167 CB THR A 87 26.993 13.104 -2.579 0.005 +ATOM 168 CA PHE A 88 26.723 8.118 -1.054 0.010 +ATOM 169 CB PHE A 88 28.201 7.091 0.123 0.001 +ATOM 170 CA ASP A 89 24.140 8.152 -3.795 0.002 +ATOM 171 CB ASP A 89 23.411 8.921 -5.256 0.006 +ATOM 172 CA ILE A 90 21.822 5.101 -4.270 0.004 +ATOM 173 CB ILE A 90 21.983 3.928 -2.897 0.003 +ATOM 174 CA ASP A 91 19.624 5.109 -7.365 0.004 +ATOM 175 CB ASP A 91 20.342 4.464 -8.662 0.007 +ATOM 176 CA ALA A 92 16.362 3.301 -7.971 0.004 +ATOM 177 CB ALA A 92 15.804 3.555 -8.357 0.006 +ATOM 178 CA ASP A 93 18.194 0.509 -9.696 0.001 +ATOM 179 CB ASP A 93 18.311 0.781 -11.317 0.008 +ATOM 180 CA GLY A 94 20.014 -0.142 -6.463 0.001 +ATOM 181 CA ILE A 95 23.300 1.385 -7.649 0.011 +ATOM 182 CB ILE A 95 23.563 1.078 -9.398 0.000 +ATOM 183 CA LEU A 96 25.723 2.943 -5.175 0.004 +ATOM 184 CB LEU A 96 26.541 3.172 -3.421 0.002 +ATOM 185 CA HIS A 97 27.339 5.997 -6.821 0.013 +ATOM 186 CB HIS A 97 26.189 5.878 -8.472 0.004 +ATOM 187 CA VAL A 98 30.208 7.530 -4.898 0.023 +ATOM 188 CB VAL A 98 31.073 7.230 -3.700 0.002 +ATOM 189 CA SER A 99 32.029 10.946 -5.307 0.029 +ATOM 190 CB SER A 99 31.524 11.519 -6.195 0.003 +ATOM 191 CA ALA A 100 34.714 13.669 -4.764 0.008 +ATOM 192 CB ALA A 100 35.254 13.855 -5.232 0.021 +ATOM 193 CA LYS A 101 35.181 17.345 -4.650 0.006 +ATOM 194 CB LYS A 101 33.135 18.067 -5.975 0.013 +ATOM 195 CA ASP A 102 36.143 20.979 -5.409 0.020 +ATOM 196 CB ASP A 102 36.750 22.562 -5.905 0.009 +ATOM 197 CA LYS A 103 35.502 23.666 -2.854 0.018 +ATOM 198 CB LYS A 103 33.633 22.235 -1.478 0.005 +ATOM 199 CA ASN A 104 39.073 24.301 -3.912 0.001 +ATOM 200 CB ASN A 104 40.581 24.718 -3.891 0.012 +ATOM 201 CA SER A 105 40.334 22.770 -7.332 0.010 +ATOM 202 CB SER A 105 41.093 21.988 -7.893 0.015 +ATOM 203 CA GLY A 106 37.317 21.240 -9.142 0.002 +ATOM 204 CA LYS A 107 38.602 17.645 -8.941 0.001 +ATOM 205 CB LYS A 107 40.993 17.918 -9.606 0.006 +ATOM 206 CA GLU A 108 35.953 14.927 -8.944 0.004 +ATOM 207 CB GLU A 108 33.762 14.463 -8.900 0.003 +ATOM 208 CA GLN A 109 36.412 11.123 -8.407 0.013 +ATOM 209 CB GLN A 109 38.514 10.583 -9.344 0.003 +ATOM 210 CA LYS A 110 33.785 8.446 -9.113 0.006 +ATOM 211 CB LYS A 110 31.674 9.401 -9.807 0.002 +ATOM 212 CA ILE A 111 33.303 4.925 -7.782 0.003 +ATOM 213 CB ILE A 111 33.860 3.965 -6.360 0.006 +ATOM 214 CA THR A 112 30.252 2.926 -8.839 0.000 +ATOM 215 CB THR A 112 29.522 3.248 -9.987 0.002 +ATOM 216 CA ILE A 113 28.980 -0.340 -7.261 0.002 +ATOM 217 CB ILE A 113 29.730 -0.019 -5.654 0.005 +ATOM 218 CA LYS A 114 26.555 -2.888 -8.528 0.003 +ATOM 219 CB LYS A 114 27.691 -4.688 -9.805 0.003 +ATOM 220 CA ALA A 115 23.576 -3.423 -6.288 0.006 +ATOM 221 CB ALA A 115 22.904 -3.260 -6.572 0.009 +ATOM 222 CA SER A 116 24.521 -7.051 -6.091 0.003 +ATOM 223 CB SER A 116 24.918 -7.585 -7.014 0.008 +ATOM 224 CA SER A 117 27.798 -6.138 -4.408 0.002 +ATOM 225 CB SER A 117 28.482 -5.469 -5.071 0.001 +ATOM 226 CA GLY A 118 28.229 -6.173 -0.595 0.004 +ATOM 227 CA LEU A 119 27.120 -8.827 1.899 0.026 +ATOM 228 CB LEU A 119 28.067 -8.499 3.589 0.003 +ATOM 229 CA ASN A 120 25.027 -11.757 0.992 0.070 +ATOM 230 CB ASN A 120 25.369 -13.257 1.389 0.019 +ATOM 231 CA GLU A 121 22.146 -11.382 3.715 0.063 +ATOM 232 CB GLU A 121 19.940 -12.746 2.596 0.023 +ATOM 233 CA ASP A 122 23.274 -14.562 5.539 0.010 +ATOM 234 CB ASP A 122 22.698 -16.093 5.227 0.003 +ATOM 235 CA GLU A 123 26.234 -12.409 5.842 0.038 +ATOM 236 CB GLU A 123 27.500 -12.682 4.156 0.010 +ATOM 237 CA ILE A 124 24.360 -9.174 6.357 0.037 +ATOM 238 CB ILE A 124 22.891 -8.946 5.394 0.006 +ATOM 239 CA GLN A 125 22.804 -10.646 9.751 0.033 +ATOM 240 CB GLN A 125 21.293 -12.863 9.413 0.016 +ATOM 241 CA LYS A 126 26.168 -12.010 10.715 0.021 +ATOM 242 CB LYS A 126 28.343 -12.994 10.649 0.008 +ATOM 243 CA MET A 127 26.601 -8.268 10.348 0.028 +ATOM 244 CB MET A 127 28.976 -8.531 10.310 0.020 +ATOM 245 CA VAL A 128 23.825 -7.533 13.203 0.016 +ATOM 246 CB VAL A 128 22.599 -7.343 12.682 0.026 +ATOM 247 CA ARG A 129 24.750 -10.838 14.750 0.008 +ATOM 248 CB ARG A 129 23.943 -13.369 13.536 0.007 +ATOM 249 CA ASP A 130 28.223 -9.778 15.546 0.041 +ATOM 250 CB ASP A 130 29.284 -10.747 14.728 0.003 +ATOM 251 CA ALA A 131 27.886 -5.952 15.585 0.068 +ATOM 252 CB ALA A 131 27.368 -5.436 15.287 0.046 +ATOM 253 CA GLU A 132 26.104 -6.043 19.163 0.055 +ATOM 254 CB GLU A 132 23.609 -7.181 18.766 0.031 +ATOM 255 CA ALA A 133 28.085 -9.173 20.258 0.013 +ATOM 256 CB ALA A 133 28.041 -9.844 19.870 0.013 +ATOM 257 CA ASN A 134 30.840 -6.714 20.214 0.031 +ATOM 258 CB ASN A 134 31.599 -7.691 19.282 0.005 +ATOM 259 CA ALA A 135 28.594 -3.654 20.767 0.032 +ATOM 260 CB ALA A 135 27.996 -3.516 21.295 0.004 +ATOM 261 CA GLU A 136 30.753 -2.034 23.718 0.041 +ATOM 262 CB GLU A 136 31.022 -3.901 25.722 0.027 +ATOM 263 CA ALA A 137 33.953 -3.460 22.186 0.002 +ATOM 264 CB ALA A 137 34.227 -4.167 22.032 0.037 +ATOM 265 CA ASP A 138 33.003 -0.858 19.679 0.012 +ATOM 266 CB ASP A 138 32.419 -1.912 18.378 0.004 +ATOM 267 CA ARG A 139 32.122 1.449 22.505 0.003 +ATOM 268 CB ARG A 139 30.238 2.787 24.378 0.002 +ATOM 269 CA LYS A 140 35.735 1.104 23.551 0.012 +ATOM 270 CB LYS A 140 35.993 0.128 25.994 0.003 +ATOM 271 CA PHE A 141 37.458 0.746 20.088 0.040 +ATOM 272 CB PHE A 141 37.937 1.358 17.944 0.003 +ATOM 273 CA GLU A 142 36.365 4.525 19.274 0.047 +ATOM 274 CB GLU A 142 33.634 4.846 19.519 0.038 +ATOM 275 CA GLU A 143 36.517 5.440 22.899 0.011 +ATOM 276 CB GLU A 143 36.080 5.139 24.925 0.004 +ATOM 277 CA LEU A 144 40.133 5.223 22.205 0.014 +ATOM 278 CB LEU A 144 41.510 3.836 21.904 0.009 +ATOM 279 CA VAL A 145 39.817 6.800 18.723 0.003 +ATOM 280 CB VAL A 145 39.651 6.130 17.453 0.011 +ATOM 281 CA GLN A 146 38.357 10.051 19.969 0.016 +ATOM 282 CB GLN A 146 36.626 11.199 20.750 0.001 +ATOM 283 CA THR A 147 40.465 10.039 23.081 0.034 +ATOM 284 CB THR A 147 41.293 9.415 23.939 0.006 +ATOM 285 CA ARG A 148 43.983 10.503 21.240 0.049 +ATOM 286 CB ARG A 148 44.161 8.083 18.660 0.007 +ATOM 287 CA ASN A 149 42.373 11.728 18.072 0.005 +ATOM 288 CB ASN A 149 41.582 11.081 16.649 0.001 +ATOM 289 CA GLN A 150 41.903 14.644 20.374 0.008 +ATOM 290 CB GLN A 150 40.274 14.409 21.733 0.000 +ATOM 291 CA GLY A 151 45.562 14.579 21.218 0.014 +ATOM 292 CA ASP A 152 46.659 14.476 17.610 0.007 +ATOM 293 CB ASP A 152 46.841 13.909 16.028 0.002 +ATOM 294 CA HIS A 153 45.008 17.843 17.640 0.004 +ATOM 295 CB HIS A 153 43.748 19.449 17.935 0.001 +ATOM 296 CA LEU A 154 46.924 18.669 20.824 0.004 +ATOM 297 CB LEU A 154 46.582 18.636 22.722 0.000 +ATOM 298 CA LEU A 155 50.173 17.572 19.162 0.002 +ATOM 299 CB LEU A 155 51.468 16.137 18.807 0.011 +ATOM 300 CA HIS A 156 49.553 19.311 15.886 0.003 +ATOM 301 CB HIS A 156 49.196 19.358 13.860 0.001 +ATOM 302 CA SER A 157 48.247 22.465 17.454 0.010 +ATOM 303 CB SER A 157 47.170 22.562 17.786 0.001 +ATOM 304 CA THR A 158 51.037 22.463 20.101 0.024 +ATOM 305 CB THR A 158 51.432 23.076 21.419 0.010 +ATOM 306 CA ARG A 159 53.789 21.375 17.735 0.099 +ATOM 307 CB ARG A 159 54.873 18.824 17.514 0.001 +ATOM 308 CA LYS A 160 54.064 24.914 16.068 0.123 +ATOM 309 CB LYS A 160 50.987 25.324 15.069 0.035 +ATOM 310 CA GLN A 161 51.854 26.766 18.415 0.055 +ATOM 311 CB GLN A 161 49.889 26.690 19.466 0.001 +ATOM 312 CA VAL A 162 54.837 26.824 20.570 0.041 +ATOM 313 CB VAL A 162 55.879 25.815 20.556 0.028 +ATOM 314 CA GLU A 163 57.437 27.688 17.547 0.131 +ATOM 315 CB GLU A 163 56.846 27.226 14.892 0.026 +ATOM 316 CA GLU A 164 55.650 31.044 16.388 0.037 +ATOM 317 CB GLU A 164 52.990 31.093 16.046 0.037 +ATOM 318 CA ALA A 165 55.719 31.962 20.111 0.011 +ATOM 319 CB ALA A 165 55.473 31.436 20.569 0.014 +ATOM 320 CA GLY A 166 59.384 31.517 19.304 0.006 +ATOM 321 CA ASP A 167 61.293 33.898 21.572 0.009 +ATOM 322 CB ASP A 167 62.696 34.353 20.724 0.001 +ATOM 323 CA LYS A 168 57.982 34.738 23.123 0.002 +ATOM 324 CB LYS A 168 56.215 35.891 21.806 0.002 +ATOM 325 CA LEU A 169 58.141 31.504 25.069 0.001 +ATOM 326 CB LEU A 169 57.583 29.603 24.741 0.005 +ATOM 327 CA PRO A 170 60.293 30.930 28.223 0.011 +ATOM 328 CB PRO A 170 59.239 31.557 28.757 0.003 +ATOM 329 CA ALA A 171 63.085 28.364 28.010 0.000 +ATOM 330 CB ALA A 171 63.786 28.456 28.204 0.007 +ATOM 331 CA ASP A 172 61.767 26.701 31.132 0.002 +ATOM 332 CB ASP A 172 62.405 27.363 32.491 0.003 +ATOM 333 CA ASP A 173 58.404 26.508 29.439 0.001 +ATOM 334 CB ASP A 173 57.596 27.874 30.142 0.003 +ATOM 335 CA LYS A 174 59.840 25.413 26.140 0.003 +ATOM 336 CB LYS A 174 60.778 25.527 23.780 0.008 +ATOM 337 CA THR A 175 61.693 22.481 27.692 0.008 +ATOM 338 CB THR A 175 62.904 22.614 28.346 0.001 +ATOM 339 CA ALA A 176 58.651 21.042 29.487 0.006 +ATOM 340 CB ALA A 176 58.483 21.259 30.197 0.001 +ATOM 341 CA ILE A 177 56.521 21.045 26.404 0.005 +ATOM 342 CB ILE A 177 55.921 22.605 27.201 0.003 +ATOM 343 CA GLU A 178 59.209 19.661 24.063 0.011 +ATOM 344 CB GLU A 178 60.068 21.070 22.629 0.007 +ATOM 345 CA SER A 179 59.416 16.861 26.489 0.007 +ATOM 346 CB SER A 179 60.113 16.960 27.373 0.000 +ATOM 347 CA ALA A 180 55.629 16.553 26.878 0.003 +ATOM 348 CB ALA A 180 55.187 16.899 27.359 0.003 +ATOM 349 CA LEU A 181 55.142 16.669 23.121 0.007 +ATOM 350 CB LEU A 181 54.718 18.351 22.333 0.003 +ATOM 351 CA THR A 182 57.587 13.843 22.608 0.005 +ATOM 352 CB THR A 182 58.994 13.794 22.591 0.000 +ATOM 353 CA ALA A 183 55.843 11.724 25.219 0.003 +ATOM 354 CB ALA A 183 55.824 11.925 25.921 0.001 +ATOM 355 CA LEU A 184 52.526 12.416 23.547 0.000 +ATOM 356 CB LEU A 184 50.993 13.575 23.347 0.003 +ATOM 357 CA GLU A 185 53.904 11.482 20.211 0.002 +ATOM 358 CB GLU A 185 55.016 11.987 18.391 0.004 +ATOM 359 CA THR A 186 54.985 8.174 21.680 0.005 +ATOM 360 CB THR A 186 56.132 7.836 22.402 0.005 +ATOM 361 CA ALA A 187 51.699 7.617 23.491 0.004 +ATOM 362 CB ALA A 187 51.460 7.993 24.092 0.049 +ATOM 363 CA LEU A 188 49.871 8.248 20.236 0.002 +ATOM 364 CB LEU A 188 49.261 10.055 19.968 0.011 +ATOM 365 CA LYS A 189 51.828 5.413 18.729 0.003 +ATOM 366 CB LYS A 189 53.926 6.187 17.642 0.002 +ATOM 367 CA GLY A 190 50.134 2.832 20.922 0.002 +ATOM 368 CA GLU A 191 46.831 1.508 22.371 0.008 +ATOM 369 CB GLU A 191 46.356 0.490 20.338 0.001 +ATOM 370 CA ASP A 192 46.470 2.753 25.978 0.002 +ATOM 371 CB ASP A 192 47.315 2.532 27.438 0.001 +ATOM 372 CA LYS A 193 43.747 5.255 26.266 0.001 +ATOM 373 CB LYS A 193 41.447 5.770 26.746 0.002 +ATOM 374 CA ALA A 194 44.947 6.133 29.738 0.001 +ATOM 375 CB ALA A 194 44.939 5.653 30.309 0.001 +ATOM 376 CA ALA A 195 48.550 6.617 28.604 0.006 +ATOM 377 CB ALA A 195 48.932 6.097 28.245 0.004 +ATOM 378 CA ILE A 196 47.302 8.957 25.935 0.005 +ATOM 379 CB ILE A 196 46.874 8.090 24.429 0.006 +ATOM 380 CA GLU A 197 45.052 10.609 28.433 0.024 +ATOM 381 CB GLU A 197 43.128 9.794 28.817 0.001 +ATOM 382 CA ALA A 198 47.829 10.666 31.018 0.031 +ATOM 383 CB ALA A 198 48.493 10.285 31.135 0.007 +ATOM 384 CA LYS A 199 50.381 12.778 28.952 0.011 +ATOM 385 CB LYS A 199 52.202 10.965 28.113 0.011 +ATOM 386 CA MET A 200 47.701 14.903 27.338 0.010 +ATOM 387 CB MET A 200 46.003 14.385 26.027 0.002 +ATOM 388 CA GLN A 201 47.347 15.926 30.887 0.019 +ATOM 389 CB GLN A 201 46.666 15.121 32.875 0.006 +ATOM 390 CA GLU A 202 51.085 16.247 31.109 0.003 +ATOM 391 CB GLU A 202 53.207 15.593 31.099 0.001 +ATOM 392 CA LEU A 203 50.993 18.744 28.213 0.002 +ATOM 393 CB LEU A 203 50.886 18.258 26.338 0.002 +ATOM 394 CA ALA A 204 48.087 20.607 29.848 0.001 +ATOM 395 CB ALA A 204 47.443 20.301 29.920 0.010 +ATOM 396 CA GLN A 205 49.954 20.660 33.103 0.004 +ATOM 397 CB GLN A 205 49.442 19.096 34.483 0.006 +ATOM 398 CA VAL A 206 52.814 22.497 31.485 0.016 +ATOM 399 CB VAL A 206 53.749 21.457 31.279 0.013 +ATOM 400 CA SER A 207 51.386 24.652 28.630 0.003 +ATOM 401 CB SER A 207 51.369 23.878 27.709 0.003 +ATOM 402 CA GLN A 208 50.065 27.347 30.854 0.004 +ATOM 403 CB GLN A 208 49.099 27.848 32.747 0.001 +ATOM 404 CA LYS A 209 52.294 30.076 29.401 0.003 +ATOM 405 CB LYS A 209 53.776 32.210 29.350 0.001 +ATOM 406 CA LEU A 210 52.135 28.918 25.777 0.006 +ATOM 407 CB LEU A 210 52.074 28.150 23.985 0.014 +ATOM 408 CA MET A 211 48.332 29.249 25.860 0.001 +ATOM 409 CB MET A 211 47.815 27.058 25.631 0.009 +ATOM 410 CA GLU A 212 48.776 32.710 27.326 0.002 +ATOM 411 CB GLU A 212 49.986 34.056 28.411 0.001 +ATOM 412 CA ILE A 213 50.944 33.595 24.357 0.000 +ATOM 413 CB ILE A 213 52.616 33.497 24.585 0.009 +ATOM 414 CA ALA A 214 48.958 31.620 21.811 0.003 +ATOM 415 CB ALA A 214 48.979 30.884 21.755 0.009 +ATOM 416 CA GLN A 215 45.742 33.223 22.939 0.009 +ATOM 417 CB GLN A 215 44.421 34.275 24.368 0.001 +TER +ATOM 418 CA ASN B 1 35.644 17.956 11.255 0.002 +ATOM 419 CB ASN B 1 35.632 19.569 11.746 0.004 +ATOM 420 CA ARG B 2 36.449 14.346 10.575 0.003 +ATOM 421 CB ARG B 2 35.559 12.246 12.484 0.000 +ATOM 422 CA LEU B 3 39.739 13.585 8.726 0.010 +ATOM 423 CB LEU B 3 40.877 14.923 9.797 0.008 +ATOM 424 CA LEU B 4 40.166 10.229 6.956 0.013 +ATOM 425 CB LEU B 4 38.454 10.094 8.168 0.005 +ATOM 426 CA LEU B 5 43.658 9.416 5.616 0.005 +ATOM 427 CB LEU B 5 44.496 8.445 6.948 0.002 +ATOM 428 CA THR B 6 46.069 9.095 2.713 0.002 +ATOM 429 CB THR B 6 46.892 9.843 2.139 0.000 +ATOM 430 CA GLY B 7 46.898 5.754 1.089 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.20 ENERGY 8.22597E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.031 +ATOM 2 CB VAL A 1 2.523 0.516 -0.282 0.016 +ATOM 3 CA LEU A 2 3.330 -3.702 0.000 0.112 +ATOM 4 CB LEU A 2 2.689 -5.366 -0.715 0.005 +ATOM 5 CA LEU A 3 7.025 -3.397 1.060 0.194 +ATOM 6 CB LEU A 3 7.789 -4.521 -0.767 0.065 +ATOM 7 CA LEU A 4 10.022 -1.050 0.525 0.001 +ATOM 8 CB LEU A 4 9.648 0.156 1.866 0.004 +ATOM 9 CA ASP A 5 13.461 -1.295 -1.151 0.004 +ATOM 10 CB ASP A 5 13.223 -1.137 -2.799 0.009 +ATOM 11 CA VAL A 6 15.800 -0.708 1.790 0.001 +ATOM 12 CB VAL A 6 15.002 -1.091 2.897 0.005 +ATOM 13 CA THR A 7 19.514 -0.794 2.622 0.001 +ATOM 14 CB THR A 7 20.233 0.395 2.731 0.002 +ATOM 15 CA PRO A 8 20.092 -3.822 4.934 0.001 +ATOM 16 CB PRO A 8 20.617 -4.186 3.775 0.000 +ATOM 17 CA LEU A 9 23.377 -2.497 6.395 0.002 +ATOM 18 CB LEU A 9 24.418 -4.070 6.758 0.006 +ATOM 19 CA SER A 10 24.965 0.922 6.823 0.005 +ATOM 20 CB SER A 10 24.945 1.195 7.984 0.025 +ATOM 21 CA LEU A 11 27.069 2.529 4.124 0.055 +ATOM 22 CB LEU A 11 26.167 1.810 2.550 0.004 +ATOM 23 CA GLY A 12 30.456 3.935 4.734 0.003 +ATOM 24 CA ILE A 13 33.856 5.452 4.901 0.024 +ATOM 25 CB ILE A 13 33.267 6.932 5.655 0.019 +ATOM 26 CA GLU A 14 37.047 5.172 6.807 0.188 +ATOM 27 CB GLU A 14 38.648 3.937 7.077 0.029 +ATOM 28 CA THR A 15 38.895 6.556 9.951 0.057 +ATOM 29 CB THR A 15 38.222 7.345 11.255 0.088 +ATOM 30 CA MET A 16 42.204 8.349 11.045 0.031 +ATOM 31 CB MET A 16 42.614 10.372 11.705 0.019 +ATOM 32 CA GLY A 17 42.834 5.321 13.281 0.006 +ATOM 33 CA GLY A 18 40.253 3.005 11.699 0.003 +ATOM 34 CA VAL A 19 36.550 3.679 12.342 0.023 +ATOM 35 CB VAL A 19 35.954 4.618 13.252 0.001 +ATOM 36 CA MET A 20 33.845 3.362 9.619 0.036 +ATOM 37 CB MET A 20 32.069 2.604 8.881 0.005 +ATOM 38 CA THR A 21 31.736 6.562 10.232 0.019 +ATOM 39 CB THR A 21 30.463 7.558 10.544 0.057 +ATOM 40 CA THR A 22 28.490 6.234 8.330 0.025 +ATOM 41 CB THR A 22 27.402 5.576 8.908 0.012 +ATOM 42 CA LEU A 23 26.958 8.163 5.472 0.007 +ATOM 43 CB LEU A 23 28.472 9.013 4.541 0.003 +ATOM 44 CA ILE A 24 23.936 5.831 4.882 0.012 +ATOM 45 CB ILE A 24 23.416 6.012 3.189 0.003 +ATOM 46 CA ALA A 25 22.126 4.226 7.842 0.018 +ATOM 47 CB ALA A 25 21.840 4.770 8.309 0.010 +ATOM 48 CA LYS A 26 20.605 0.794 8.526 0.005 +ATOM 49 CB LYS A 26 20.375 -1.043 10.101 0.022 +ATOM 50 CA ASN A 27 17.234 0.138 6.996 0.004 +ATOM 51 CB ASN A 27 16.935 -0.960 8.199 0.007 +ATOM 52 CA THR A 28 17.363 3.291 4.894 0.066 +ATOM 53 CB THR A 28 18.218 4.432 4.952 0.007 +ATOM 54 CA THR A 29 14.825 3.371 2.036 0.013 +ATOM 55 CB THR A 29 13.484 3.759 2.259 0.011 +ATOM 56 CA ILE A 30 16.242 3.608 -1.539 0.032 +ATOM 57 CB ILE A 30 17.416 2.306 -1.963 0.024 +ATOM 58 CA PRO A 31 16.659 6.688 -3.710 0.010 +ATOM 59 CB PRO A 31 15.574 6.370 -4.526 0.013 +ATOM 60 CA THR A 32 19.068 8.371 -1.258 0.025 +ATOM 61 CB THR A 32 19.162 7.634 -0.026 0.022 +ATOM 62 CA LYS A 33 21.593 11.177 -1.579 0.009 +ATOM 63 CB LYS A 33 22.364 12.697 -3.329 0.010 +ATOM 64 CA HIS A 34 23.410 11.610 1.700 0.005 +ATOM 65 CB HIS A 34 22.076 10.719 2.955 0.004 +ATOM 66 CA SER A 35 26.397 13.896 2.258 0.028 +ATOM 67 CB SER A 35 26.403 14.484 1.214 0.030 +ATOM 68 CA GLN A 36 29.416 14.550 4.574 0.040 +ATOM 69 CB GLN A 36 29.706 13.907 6.587 0.007 +ATOM 70 CA VAL A 37 32.263 17.099 5.553 0.015 +ATOM 71 CB VAL A 37 32.637 18.394 4.702 0.102 +ATOM 72 CA PHE A 38 35.609 15.250 6.440 0.033 +ATOM 73 CB PHE A 38 34.527 13.613 5.512 0.005 +ATOM 74 CA SER A 39 39.114 16.636 5.721 0.012 +ATOM 75 CB SER A 39 39.632 17.723 5.672 0.006 +ATOM 76 CA THR A 40 42.824 15.774 5.226 0.019 +ATOM 77 CB THR A 40 43.893 16.416 4.613 0.002 +ATOM 78 CA ALA A 41 44.555 14.274 8.302 0.209 +ATOM 79 CB ALA A 41 44.621 13.477 8.303 0.037 +ATOM 80 CA GLU A 42 47.699 16.533 8.114 0.147 +ATOM 81 CB GLU A 42 49.353 14.647 7.008 0.072 +ATOM 82 CA ASP A 43 50.158 19.039 6.537 0.005 +ATOM 83 CB ASP A 43 50.201 19.850 7.963 0.003 +ATOM 84 CA ASN A 44 50.399 18.871 2.764 0.011 +ATOM 85 CB ASN A 44 51.786 19.444 1.925 0.001 +ATOM 86 CA GLN A 45 48.563 15.590 2.630 0.008 +ATOM 87 CB GLN A 45 47.283 14.047 3.496 0.002 +ATOM 88 CA SER A 46 48.634 15.997 -1.194 0.066 +ATOM 89 CB SER A 46 49.214 15.665 -2.212 0.015 +ATOM 90 CA ALA A 47 45.993 13.402 -2.220 0.026 +ATOM 91 CB ALA A 47 46.416 13.249 -2.828 0.021 +ATOM 92 CA VAL A 48 45.180 9.550 -1.893 0.053 +ATOM 93 CB VAL A 48 44.521 10.241 -1.150 0.077 +ATOM 94 CA SER A 49 42.130 8.013 0.040 0.003 +ATOM 95 CB SER A 49 42.747 7.132 0.310 0.026 +ATOM 96 CA ILE A 50 38.789 6.181 0.319 0.045 +ATOM 97 CB ILE A 50 37.833 7.512 -0.502 0.006 +ATOM 98 CA HIS A 51 37.787 2.671 1.398 0.081 +ATOM 99 CB HIS A 51 38.233 1.243 2.496 0.008 +ATOM 100 CA VAL A 52 34.121 1.829 1.013 0.007 +ATOM 101 CB VAL A 52 33.025 2.581 0.221 0.027 +ATOM 102 CA LEU A 53 32.472 -0.259 3.742 0.020 +ATOM 103 CB LEU A 53 33.907 -0.627 5.006 0.004 +ATOM 104 CA GLN A 54 29.018 -1.842 3.995 0.014 +ATOM 105 CB GLN A 54 27.649 -3.281 3.207 0.007 +ATOM 106 CA GLY A 55 28.059 -1.692 7.727 0.012 +ATOM 107 CA GLU A 56 27.595 -2.263 11.549 0.028 +ATOM 108 CB GLU A 56 25.366 -1.939 11.272 0.002 +ATOM 109 CA ARG A 57 31.128 -2.404 13.024 0.004 +ATOM 110 CB ARG A 57 31.896 -4.969 14.361 0.002 +ATOM 111 CA LYS A 58 32.969 0.722 14.198 0.023 +ATOM 112 CB LYS A 58 30.911 1.205 15.871 0.006 +ATOM 113 CA ARG A 59 36.361 -0.944 13.575 0.012 +ATOM 114 CB ARG A 59 38.478 -2.262 15.179 0.005 +ATOM 115 CA ALA A 60 36.485 -0.293 9.834 0.003 +ATOM 116 CB ALA A 60 36.931 0.171 9.488 0.002 +ATOM 117 CA ALA A 61 38.352 -3.491 9.285 0.001 +ATOM 118 CB ALA A 61 38.982 -3.546 9.683 0.008 +ATOM 119 CA ASP A 62 35.424 -5.343 10.788 0.001 +ATOM 120 CB ASP A 62 35.842 -5.452 12.430 0.003 +ATOM 121 CA ASN A 63 33.052 -4.214 8.034 0.003 +ATOM 122 CB ASN A 63 32.441 -2.870 8.824 0.009 +ATOM 123 CA LYS A 64 32.772 -5.288 4.386 0.001 +ATOM 124 CB LYS A 64 32.118 -6.768 2.357 0.002 +ATOM 125 CA SER A 65 35.048 -3.305 2.139 0.003 +ATOM 126 CB SER A 65 36.158 -3.288 1.799 0.001 +ATOM 127 CA LEU A 66 33.083 -2.569 -1.044 0.003 +ATOM 128 CB LEU A 66 31.207 -2.571 -0.493 0.002 +ATOM 129 CA GLY A 67 36.184 -0.953 -2.661 0.006 +ATOM 130 CA GLN A 68 38.826 1.785 -2.871 0.004 +ATOM 131 CB GLN A 68 40.557 1.743 -1.562 0.001 +ATOM 132 CA PHE A 69 39.170 5.362 -4.171 0.037 +ATOM 133 CB PHE A 69 37.503 6.568 -5.008 0.004 +ATOM 134 CA ASN A 70 41.761 8.126 -4.801 0.011 +ATOM 135 CB ASN A 70 43.136 7.388 -4.233 0.005 +ATOM 136 CA LEU A 71 41.014 11.708 -5.607 0.018 +ATOM 137 CB LEU A 71 40.119 13.347 -5.207 0.002 +ATOM 138 CA ASP A 72 44.278 13.531 -6.000 0.008 +ATOM 139 CB ASP A 72 45.210 13.041 -7.241 0.018 +ATOM 140 CA GLY A 73 45.681 17.020 -6.457 0.012 +ATOM 141 CA ILE A 74 45.000 18.789 -3.201 0.029 +ATOM 142 CB ILE A 74 45.985 18.597 -1.629 0.006 +ATOM 143 CA ASN A 75 46.703 22.181 -2.998 0.006 +ATOM 144 CB ASN A 75 46.171 22.868 -4.359 0.019 +ATOM 145 CA PRO A 76 49.136 22.510 -0.083 0.020 +ATOM 146 CB PRO A 76 49.843 23.104 -1.093 0.005 +ATOM 147 CA ALA A 77 47.175 23.409 3.064 0.005 +ATOM 148 CB ALA A 77 46.415 23.395 2.891 0.013 +ATOM 149 CA PRO A 78 47.294 22.703 6.839 0.041 +ATOM 150 CB PRO A 78 47.085 24.146 6.860 0.010 +ATOM 151 CA ARG A 79 45.652 19.783 8.619 0.007 +ATOM 152 CB ARG A 79 45.564 18.194 11.084 0.005 +ATOM 153 CA GLY A 80 41.853 19.852 8.586 0.015 +ATOM 154 CA MET A 81 41.447 22.760 6.123 0.035 +ATOM 155 CB MET A 81 42.284 24.664 6.668 0.014 +ATOM 156 CA PRO A 82 40.466 21.103 2.741 0.056 +ATOM 157 CB PRO A 82 41.936 20.842 2.761 0.022 +ATOM 158 CA GLN A 83 36.775 20.167 2.659 0.024 +ATOM 159 CB GLN A 83 36.191 22.218 2.290 0.014 +ATOM 160 CA ILE A 84 36.398 17.902 -0.337 0.014 +ATOM 161 CB ILE A 84 37.596 16.610 -0.411 0.010 +ATOM 162 CA GLU A 85 32.782 16.881 -0.951 0.001 +ATOM 163 CB GLU A 85 30.853 17.631 -1.230 0.010 +ATOM 164 CA VAL A 86 30.729 13.719 -0.159 0.008 +ATOM 165 CB VAL A 86 31.183 12.567 -0.756 0.006 +ATOM 166 CA THR A 87 27.552 11.914 -1.594 0.027 +ATOM 167 CB THR A 87 27.015 13.081 -2.479 0.032 +ATOM 168 CA PHE A 88 26.746 8.128 -0.995 0.037 +ATOM 169 CB PHE A 88 28.222 7.064 0.178 0.003 +ATOM 170 CA ASP A 89 24.144 8.141 -3.744 0.004 +ATOM 171 CB ASP A 89 23.427 8.921 -5.184 0.012 +ATOM 172 CA ILE A 90 21.852 5.098 -4.224 0.009 +ATOM 173 CB ILE A 90 22.007 3.916 -2.865 0.004 +ATOM 174 CA ASP A 91 19.643 5.131 -7.321 0.007 +ATOM 175 CB ASP A 91 20.363 4.498 -8.635 0.011 +ATOM 176 CA ALA A 92 16.368 3.328 -7.945 0.004 +ATOM 177 CB ALA A 92 15.821 3.580 -8.335 0.008 +ATOM 178 CA ASP A 93 18.218 0.542 -9.695 0.002 +ATOM 179 CB ASP A 93 18.331 0.830 -11.318 0.013 +ATOM 180 CA GLY A 94 20.025 -0.126 -6.447 0.000 +ATOM 181 CA ILE A 95 23.324 1.411 -7.649 0.010 +ATOM 182 CB ILE A 95 23.581 1.114 -9.387 0.001 +ATOM 183 CA LEU A 96 25.754 2.954 -5.148 0.007 +ATOM 184 CB LEU A 96 26.564 3.165 -3.394 0.002 +ATOM 185 CA HIS A 97 27.343 5.997 -6.771 0.038 +ATOM 186 CB HIS A 97 26.203 5.910 -8.432 0.008 +ATOM 187 CA VAL A 98 30.265 7.565 -4.828 0.043 +ATOM 188 CB VAL A 98 31.093 7.231 -3.649 0.005 +ATOM 189 CA SER A 99 32.033 10.951 -5.243 0.066 +ATOM 190 CB SER A 99 31.540 11.531 -6.105 0.004 +ATOM 191 CA ALA A 100 34.734 13.633 -4.656 0.012 +ATOM 192 CB ALA A 100 35.278 13.847 -5.136 0.033 +ATOM 193 CA LYS A 101 35.207 17.369 -4.534 0.015 +ATOM 194 CB LYS A 101 33.160 18.090 -5.845 0.018 +ATOM 195 CA ASP A 102 36.166 20.978 -5.261 0.041 +ATOM 196 CB ASP A 102 36.769 22.563 -5.743 0.016 +ATOM 197 CA LYS A 103 35.493 23.649 -2.661 0.039 +ATOM 198 CB LYS A 103 33.648 22.221 -1.323 0.007 +ATOM 199 CA ASN A 104 39.094 24.288 -3.776 0.005 +ATOM 200 CB ASN A 104 40.607 24.717 -3.726 0.026 +ATOM 201 CA SER A 105 40.346 22.800 -7.141 0.018 +ATOM 202 CB SER A 105 41.105 22.017 -7.722 0.040 +ATOM 203 CA GLY A 106 37.342 21.271 -8.995 0.003 +ATOM 204 CA LYS A 107 38.623 17.684 -8.813 0.000 +ATOM 205 CB LYS A 107 41.014 17.955 -9.470 0.005 +ATOM 206 CA GLU A 108 35.972 14.956 -8.838 0.012 +ATOM 207 CB GLU A 108 33.784 14.493 -8.800 0.004 +ATOM 208 CA GLN A 109 36.443 11.157 -8.336 0.031 +ATOM 209 CB GLN A 109 38.526 10.619 -9.266 0.007 +ATOM 210 CA LYS A 110 33.818 8.487 -9.046 0.011 +ATOM 211 CB LYS A 110 31.692 9.442 -9.733 0.002 +ATOM 212 CA ILE A 111 33.323 4.949 -7.740 0.008 +ATOM 213 CB ILE A 111 33.880 3.976 -6.334 0.005 +ATOM 214 CA THR A 112 30.262 2.946 -8.815 0.002 +ATOM 215 CB THR A 112 29.539 3.291 -9.961 0.001 +ATOM 216 CA ILE A 113 29.012 -0.302 -7.255 0.007 +ATOM 217 CB ILE A 113 29.754 -0.003 -5.647 0.008 +ATOM 218 CA LYS A 114 26.566 -2.863 -8.548 0.008 +ATOM 219 CB LYS A 114 27.706 -4.649 -9.837 0.004 +ATOM 220 CA ALA A 115 23.592 -3.394 -6.301 0.007 +ATOM 221 CB ALA A 115 22.921 -3.241 -6.598 0.006 +ATOM 222 CA SER A 116 24.535 -7.044 -6.129 0.007 +ATOM 223 CB SER A 116 24.930 -7.564 -7.058 0.006 +ATOM 224 CA SER A 117 27.822 -6.138 -4.440 0.002 +ATOM 225 CB SER A 117 28.503 -5.466 -5.105 0.001 +ATOM 226 CA GLY A 118 28.244 -6.198 -0.631 0.008 +ATOM 227 CA LEU A 119 27.155 -8.865 1.846 0.061 +ATOM 228 CB LEU A 119 28.091 -8.555 3.532 0.004 +ATOM 229 CA ASN A 120 25.007 -11.770 0.933 0.217 +ATOM 230 CB ASN A 120 25.378 -13.295 1.313 0.034 +ATOM 231 CA GLU A 121 22.139 -11.477 3.590 0.197 +ATOM 232 CB GLU A 121 19.981 -12.789 2.514 0.082 +ATOM 233 CA ASP A 122 23.280 -14.626 5.447 0.025 +ATOM 234 CB ASP A 122 22.712 -16.160 5.124 0.005 +ATOM 235 CA GLU A 123 26.277 -12.471 5.776 0.108 +ATOM 236 CB GLU A 123 27.531 -12.742 4.069 0.025 +ATOM 237 CA ILE A 124 24.361 -9.252 6.334 0.127 +ATOM 238 CB ILE A 124 22.910 -9.016 5.346 0.016 +ATOM 239 CA GLN A 125 22.804 -10.780 9.637 0.117 +ATOM 240 CB GLN A 125 21.321 -12.942 9.320 0.065 +ATOM 241 CA LYS A 126 26.183 -12.097 10.637 0.066 +ATOM 242 CB LYS A 126 28.366 -13.091 10.568 0.009 +ATOM 243 CA MET A 127 26.623 -8.363 10.327 0.087 +ATOM 244 CB MET A 127 28.977 -8.627 10.260 0.056 +ATOM 245 CA VAL A 128 23.888 -7.665 13.116 0.056 +ATOM 246 CB VAL A 128 22.630 -7.454 12.621 0.048 +ATOM 247 CA ARG A 129 24.754 -10.963 14.695 0.019 +ATOM 248 CB ARG A 129 23.955 -13.496 13.454 0.012 +ATOM 249 CA ASP A 130 28.255 -9.901 15.475 0.096 +ATOM 250 CB ASP A 130 29.300 -10.880 14.659 0.000 +ATOM 251 CA ALA A 131 27.877 -6.096 15.604 0.195 +ATOM 252 CB ALA A 131 27.389 -5.580 15.278 0.084 +ATOM 253 CA GLU A 132 26.097 -6.241 19.084 0.200 +ATOM 254 CB GLU A 132 23.651 -7.338 18.715 0.096 +ATOM 255 CA ALA A 133 28.085 -9.333 20.194 0.030 +ATOM 256 CB ALA A 133 28.052 -10.000 19.805 0.021 +ATOM 257 CA ASN A 134 30.861 -6.868 20.172 0.130 +ATOM 258 CB ASN A 134 31.624 -7.853 19.226 0.013 +ATOM 259 CA ALA A 135 28.633 -3.801 20.774 0.122 +ATOM 260 CB ALA A 135 28.017 -3.686 21.273 0.010 +ATOM 261 CA GLU A 136 30.766 -2.285 23.721 0.133 +ATOM 262 CB GLU A 136 31.041 -4.108 25.677 0.080 +ATOM 263 CA ALA A 137 33.981 -3.635 22.184 0.004 +ATOM 264 CB ALA A 137 34.238 -4.333 22.018 0.052 +ATOM 265 CA ASP A 138 33.010 -1.022 19.656 0.027 +ATOM 266 CB ASP A 138 32.435 -2.066 18.364 0.005 +ATOM 267 CA ARG A 139 32.143 1.262 22.514 0.008 +ATOM 268 CB ARG A 139 30.254 2.593 24.402 0.003 +ATOM 269 CA LYS A 140 35.759 0.901 23.574 0.035 +ATOM 270 CB LYS A 140 36.014 -0.087 25.996 0.005 +ATOM 271 CA PHE A 141 37.469 0.617 20.095 0.149 +ATOM 272 CB PHE A 141 37.954 1.209 17.962 0.009 +ATOM 273 CA GLU A 142 36.334 4.329 19.319 0.146 +ATOM 274 CB GLU A 142 33.676 4.668 19.555 0.111 +ATOM 275 CA GLU A 143 36.529 5.264 22.932 0.028 +ATOM 276 CB GLU A 143 36.095 4.935 24.973 0.013 +ATOM 277 CA LEU A 144 40.180 5.044 22.247 0.029 +ATOM 278 CB LEU A 144 41.536 3.663 21.934 0.013 +ATOM 279 CA VAL A 145 39.834 6.629 18.779 0.007 +ATOM 280 CB VAL A 145 39.675 5.973 17.506 0.010 +ATOM 281 CA GLN A 146 38.369 9.886 20.045 0.052 +ATOM 282 CB GLN A 146 36.643 11.023 20.832 0.001 +ATOM 283 CA THR A 147 40.522 9.859 23.139 0.095 +ATOM 284 CB THR A 147 41.322 9.219 24.006 0.020 +ATOM 285 CA ARG A 148 43.973 10.287 21.293 0.154 +ATOM 286 CB ARG A 148 44.173 7.929 18.731 0.034 +ATOM 287 CA ASN A 149 42.392 11.572 18.143 0.015 +ATOM 288 CB ASN A 149 41.602 10.937 16.727 0.001 +ATOM 289 CA GLN A 150 41.929 14.479 20.477 0.011 +ATOM 290 CB GLN A 150 40.290 14.229 21.837 0.002 +ATOM 291 CA GLY A 151 45.591 14.391 21.330 0.018 +ATOM 292 CA ASP A 152 46.673 14.311 17.706 0.006 +ATOM 293 CB ASP A 152 46.862 13.765 16.127 0.002 +ATOM 294 CA HIS A 153 45.024 17.697 17.763 0.007 +ATOM 295 CB HIS A 153 43.765 19.296 18.072 0.001 +ATOM 296 CA LEU A 154 46.941 18.492 20.948 0.005 +ATOM 297 CB LEU A 154 46.602 18.447 22.854 0.001 +ATOM 298 CA LEU A 155 50.193 17.401 19.291 0.003 +ATOM 299 CB LEU A 155 51.482 15.968 18.926 0.011 +ATOM 300 CA HIS A 156 49.575 19.172 16.021 0.005 +ATOM 301 CB HIS A 156 49.213 19.231 13.995 0.003 +ATOM 302 CA SER A 157 48.267 22.310 17.628 0.017 +ATOM 303 CB SER A 157 47.189 22.406 17.949 0.002 +ATOM 304 CA THR A 158 51.043 22.293 20.267 0.069 +ATOM 305 CB THR A 158 51.447 22.891 21.573 0.024 +ATOM 306 CA ARG A 159 53.806 21.262 17.883 0.295 +ATOM 307 CB ARG A 159 54.892 18.675 17.647 0.001 +ATOM 308 CA LYS A 160 54.010 24.751 16.212 0.357 +ATOM 309 CB LYS A 160 51.032 25.181 15.255 0.129 +ATOM 310 CA GLN A 161 51.855 26.616 18.609 0.162 +ATOM 311 CB GLN A 161 49.907 26.527 19.658 0.002 +ATOM 312 CA VAL A 162 54.931 26.667 20.738 0.157 +ATOM 313 CB VAL A 162 55.917 25.651 20.737 0.062 +ATOM 314 CA GLU A 163 57.395 27.541 17.711 0.378 +ATOM 315 CB GLU A 163 56.861 27.097 15.109 0.094 +ATOM 316 CA GLU A 164 55.634 30.874 16.631 0.092 +ATOM 317 CB GLU A 164 53.033 30.947 16.271 0.103 +ATOM 318 CA ALA A 165 55.736 31.785 20.314 0.012 +ATOM 319 CB ALA A 165 55.502 31.262 20.787 0.011 +ATOM 320 CA GLY A 166 59.403 31.357 19.528 0.010 +ATOM 321 CA ASP A 167 61.324 33.719 21.798 0.009 +ATOM 322 CB ASP A 167 62.716 34.177 20.968 0.001 +ATOM 323 CA LYS A 168 57.998 34.561 23.372 0.006 +ATOM 324 CB LYS A 168 56.232 35.714 22.057 0.005 +ATOM 325 CA LEU A 169 58.167 31.288 25.299 0.002 +ATOM 326 CB LEU A 169 57.601 29.406 24.955 0.006 +ATOM 327 CA PRO A 170 60.308 30.711 28.432 0.015 +ATOM 328 CB PRO A 170 59.252 31.327 28.979 0.004 +ATOM 329 CA ALA A 171 63.091 28.144 28.211 0.001 +ATOM 330 CB ALA A 171 63.802 28.224 28.401 0.005 +ATOM 331 CA ASP A 172 61.799 26.452 31.316 0.001 +ATOM 332 CB ASP A 172 62.428 27.104 32.686 0.004 +ATOM 333 CA ASP A 173 58.413 26.272 29.627 0.001 +ATOM 334 CB ASP A 173 57.614 27.630 30.338 0.003 +ATOM 335 CA LYS A 174 59.864 25.201 26.320 0.003 +ATOM 336 CB LYS A 174 60.803 25.333 23.954 0.009 +ATOM 337 CA THR A 175 61.713 22.265 27.845 0.011 +ATOM 338 CB THR A 175 62.921 22.385 28.504 0.002 +ATOM 339 CA ALA A 176 58.686 20.802 29.649 0.008 +ATOM 340 CB ALA A 176 58.501 21.020 30.349 0.000 +ATOM 341 CA ILE A 177 56.534 20.838 26.554 0.013 +ATOM 342 CB ILE A 177 55.944 22.385 27.362 0.003 +ATOM 343 CA GLU A 178 59.227 19.473 24.210 0.019 +ATOM 344 CB GLU A 178 60.086 20.891 22.774 0.012 +ATOM 345 CA SER A 179 59.434 16.632 26.626 0.012 +ATOM 346 CB SER A 179 60.132 16.741 27.496 0.001 +ATOM 347 CA ALA A 180 55.654 16.340 26.994 0.004 +ATOM 348 CB ALA A 180 55.211 16.679 27.479 0.004 +ATOM 349 CA LEU A 181 55.161 16.485 23.245 0.007 +ATOM 350 CB LEU A 181 54.737 18.171 22.466 0.003 +ATOM 351 CA THR A 182 57.612 13.647 22.719 0.005 +ATOM 352 CB THR A 182 59.013 13.606 22.690 0.000 +ATOM 353 CA ALA A 183 55.860 11.522 25.305 0.006 +ATOM 354 CB ALA A 183 55.840 11.716 26.009 0.001 +ATOM 355 CA LEU A 184 52.540 12.225 23.647 0.001 +ATOM 356 CB LEU A 184 51.011 13.379 23.447 0.003 +ATOM 357 CA GLU A 185 53.929 11.311 20.288 0.003 +ATOM 358 CB GLU A 185 55.035 11.831 18.470 0.008 +ATOM 359 CA THR A 186 55.003 7.993 21.740 0.006 +ATOM 360 CB THR A 186 56.149 7.657 22.457 0.004 +ATOM 361 CA ALA A 187 51.730 7.435 23.549 0.007 +ATOM 362 CB ALA A 187 51.469 7.816 24.154 0.047 +ATOM 363 CA LEU A 188 49.883 8.077 20.305 0.002 +ATOM 364 CB LEU A 188 49.279 9.881 20.049 0.009 +ATOM 365 CA LYS A 189 51.847 5.252 18.768 0.007 +ATOM 366 CB LYS A 189 53.943 6.036 17.689 0.000 +ATOM 367 CA GLY A 190 50.147 2.647 20.953 0.002 +ATOM 368 CA GLU A 191 46.853 1.330 22.370 0.018 +ATOM 369 CB GLU A 191 46.373 0.324 20.347 0.003 +ATOM 370 CA ASP A 192 46.501 2.532 26.000 0.012 +ATOM 371 CB ASP A 192 47.336 2.309 27.461 0.003 +ATOM 372 CA LYS A 193 43.768 5.050 26.301 0.005 +ATOM 373 CB LYS A 193 41.460 5.556 26.793 0.007 +ATOM 374 CA ALA A 194 44.970 5.898 29.794 0.002 +ATOM 375 CB ALA A 194 44.959 5.412 30.350 0.001 +ATOM 376 CA ALA A 195 48.564 6.382 28.648 0.009 +ATOM 377 CB ALA A 195 48.956 5.872 28.289 0.003 +ATOM 378 CA ILE A 196 47.328 8.748 25.992 0.012 +ATOM 379 CB ILE A 196 46.894 7.898 24.485 0.008 +ATOM 380 CA GLU A 197 45.079 10.382 28.513 0.057 +ATOM 381 CB GLU A 197 43.144 9.561 28.889 0.003 +ATOM 382 CA ALA A 198 47.877 10.431 31.084 0.056 +ATOM 383 CB ALA A 198 48.517 10.038 31.214 0.003 +ATOM 384 CA LYS A 199 50.407 12.518 29.048 0.034 +ATOM 385 CB LYS A 199 52.209 10.740 28.193 0.019 +ATOM 386 CA MET A 200 47.714 14.685 27.434 0.017 +ATOM 387 CB MET A 200 46.020 14.171 26.132 0.001 +ATOM 388 CA GLN A 201 47.352 15.690 31.019 0.030 +ATOM 389 CB GLN A 201 46.681 14.866 32.991 0.009 +ATOM 390 CA GLU A 202 51.101 16.009 31.229 0.004 +ATOM 391 CB GLU A 202 53.224 15.347 31.213 0.000 +ATOM 392 CA LEU A 203 51.006 18.520 28.347 0.005 +ATOM 393 CB LEU A 203 50.904 18.047 26.466 0.001 +ATOM 394 CA ALA A 204 48.108 20.366 29.984 0.004 +ATOM 395 CB ALA A 204 47.453 20.058 30.064 0.013 +ATOM 396 CA GLN A 205 49.971 20.401 33.251 0.006 +ATOM 397 CB GLN A 205 49.454 18.824 34.619 0.007 +ATOM 398 CA VAL A 206 52.845 22.251 31.638 0.030 +ATOM 399 CB VAL A 206 53.773 21.221 31.429 0.014 +ATOM 400 CA SER A 207 51.414 24.406 28.796 0.009 +ATOM 401 CB SER A 207 51.390 23.656 27.885 0.005 +ATOM 402 CA GLN A 208 50.086 27.113 31.048 0.009 +ATOM 403 CB GLN A 208 49.116 27.594 32.946 0.003 +ATOM 404 CA LYS A 209 52.319 29.846 29.609 0.004 +ATOM 405 CB LYS A 209 53.794 31.973 29.578 0.002 +ATOM 406 CA LEU A 210 52.146 28.714 25.994 0.008 +ATOM 407 CB LEU A 210 52.083 27.957 24.195 0.029 +ATOM 408 CA MET A 211 48.355 29.029 26.068 0.011 +ATOM 409 CB MET A 211 47.830 26.856 25.829 0.011 +ATOM 410 CA GLU A 212 48.790 32.490 27.548 0.009 +ATOM 411 CB GLU A 212 50.004 33.832 28.652 0.002 +ATOM 412 CA ILE A 213 50.956 33.396 24.597 0.000 +ATOM 413 CB ILE A 213 52.633 33.294 24.830 0.008 +ATOM 414 CA ALA A 214 48.983 31.440 22.033 0.005 +ATOM 415 CB ALA A 214 48.992 30.704 21.966 0.008 +ATOM 416 CA GLN A 215 45.766 33.029 23.171 0.007 +ATOM 417 CB GLN A 215 44.437 34.078 24.609 0.002 +TER +ATOM 418 CA ASN B 1 35.661 17.857 11.388 0.003 +ATOM 419 CB ASN B 1 35.655 19.458 11.890 0.003 +ATOM 420 CA ARG B 2 36.471 14.243 10.670 0.007 +ATOM 421 CB ARG B 2 35.576 12.129 12.573 0.000 +ATOM 422 CA LEU B 3 39.766 13.502 8.836 0.026 +ATOM 423 CB LEU B 3 40.890 14.821 9.898 0.012 +ATOM 424 CA LEU B 4 40.171 10.149 7.045 0.027 +ATOM 425 CB LEU B 4 38.476 10.008 8.233 0.017 +ATOM 426 CA LEU B 5 43.668 9.363 5.680 0.012 +ATOM 427 CB LEU B 5 44.513 8.366 7.017 0.005 +ATOM 428 CA THR B 6 46.081 9.029 2.779 0.008 +ATOM 429 CB THR B 6 46.913 9.801 2.209 0.005 +ATOM 430 CA GLY B 7 46.915 5.724 1.136 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.30 ENERGY 3.68438E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 GLU 142 1 7 +HELIX 3 H3 VAL 145 LYS 160 1 15 +HELIX 4 H4 LYS 174 GLY 190 1 16 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.039 +ATOM 2 CB VAL A 1 2.546 0.490 -0.275 0.022 +ATOM 3 CA LEU A 2 3.359 -3.754 0.000 0.183 +ATOM 4 CB LEU A 2 2.710 -5.408 -0.756 0.008 +ATOM 5 CA LEU A 3 7.073 -3.487 0.962 0.318 +ATOM 6 CB LEU A 3 7.796 -4.539 -0.782 0.109 +ATOM 7 CA LEU A 4 10.044 -1.109 0.514 0.002 +ATOM 8 CB LEU A 4 9.665 0.101 1.880 0.008 +ATOM 9 CA ASP A 5 13.476 -1.317 -1.152 0.006 +ATOM 10 CB ASP A 5 13.243 -1.145 -2.808 0.009 +ATOM 11 CA VAL A 6 15.826 -0.763 1.796 0.002 +ATOM 12 CB VAL A 6 15.017 -1.159 2.890 0.005 +ATOM 13 CA THR A 7 19.533 -0.870 2.620 0.002 +ATOM 14 CB THR A 7 20.254 0.323 2.741 0.003 +ATOM 15 CA PRO A 8 20.118 -3.900 4.913 0.004 +ATOM 16 CB PRO A 8 20.636 -4.264 3.741 0.000 +ATOM 17 CA LEU A 9 23.385 -2.603 6.369 0.001 +ATOM 18 CB LEU A 9 24.431 -4.176 6.723 0.006 +ATOM 19 CA SER A 10 25.003 0.825 6.847 0.009 +ATOM 20 CB SER A 10 24.976 1.075 7.991 0.026 +ATOM 21 CA LEU A 11 27.058 2.434 4.140 0.062 +ATOM 22 CB LEU A 11 26.182 1.742 2.570 0.006 +ATOM 23 CA GLY A 12 30.471 3.831 4.790 0.002 +ATOM 24 CA ILE A 13 33.890 5.385 4.952 0.045 +ATOM 25 CB ILE A 13 33.295 6.849 5.725 0.021 +ATOM 26 CA GLU A 14 37.056 5.083 6.868 0.292 +ATOM 27 CB GLU A 14 38.687 3.820 7.123 0.062 +ATOM 28 CA THR A 15 38.920 6.483 10.074 0.085 +ATOM 29 CB THR A 15 38.264 7.183 11.307 0.152 +ATOM 30 CA MET A 16 42.185 8.161 11.111 0.039 +ATOM 31 CB MET A 16 42.622 10.212 11.805 0.025 +ATOM 32 CA GLY A 17 42.865 5.177 13.341 0.005 +ATOM 33 CA GLY A 18 40.272 2.842 11.727 0.005 +ATOM 34 CA VAL A 19 36.564 3.526 12.397 0.037 +ATOM 35 CB VAL A 19 35.976 4.451 13.301 0.001 +ATOM 36 CA MET A 20 33.887 3.255 9.655 0.062 +ATOM 37 CB MET A 20 32.083 2.484 8.910 0.009 +ATOM 38 CA THR A 21 31.730 6.443 10.308 0.030 +ATOM 39 CB THR A 21 30.507 7.400 10.625 0.121 +ATOM 40 CA THR A 22 28.506 6.092 8.381 0.040 +ATOM 41 CB THR A 22 27.427 5.444 8.960 0.013 +ATOM 42 CA LEU A 23 26.973 8.076 5.540 0.008 +ATOM 43 CB LEU A 23 28.489 8.933 4.632 0.004 +ATOM 44 CA ILE A 24 23.969 5.748 4.948 0.016 +ATOM 45 CB ILE A 24 23.441 5.939 3.251 0.004 +ATOM 46 CA ALA A 25 22.145 4.122 7.899 0.021 +ATOM 47 CB ALA A 25 21.863 4.657 8.355 0.007 +ATOM 48 CA LYS A 26 20.609 0.683 8.529 0.006 +ATOM 49 CB LYS A 26 20.390 -1.191 10.106 0.026 +ATOM 50 CA ASN A 27 17.262 0.016 7.005 0.007 +ATOM 51 CB ASN A 27 16.958 -1.086 8.198 0.007 +ATOM 52 CA THR A 28 17.372 3.223 4.918 0.061 +ATOM 53 CB THR A 28 18.240 4.351 5.004 0.004 +ATOM 54 CA THR A 29 14.860 3.310 2.041 0.011 +ATOM 55 CB THR A 29 13.512 3.696 2.293 0.012 +ATOM 56 CA ILE A 30 16.252 3.562 -1.454 0.028 +ATOM 57 CB ILE A 30 17.433 2.281 -1.920 0.020 +ATOM 58 CA PRO A 31 16.681 6.711 -3.650 0.011 +ATOM 59 CB PRO A 31 15.600 6.381 -4.458 0.013 +ATOM 60 CA THR A 32 19.066 8.315 -1.162 0.036 +ATOM 61 CB THR A 32 19.174 7.582 0.048 0.020 +ATOM 62 CA LYS A 33 21.623 11.147 -1.462 0.008 +ATOM 63 CB LYS A 33 22.391 12.694 -3.208 0.013 +ATOM 64 CA HIS A 34 23.439 11.560 1.812 0.013 +ATOM 65 CB HIS A 34 22.094 10.645 3.067 0.006 +ATOM 66 CA SER A 35 26.422 13.838 2.403 0.048 +ATOM 67 CB SER A 35 26.424 14.425 1.375 0.041 +ATOM 68 CA GLN A 36 29.440 14.498 4.707 0.072 +ATOM 69 CB GLN A 36 29.728 13.806 6.735 0.012 +ATOM 70 CA VAL A 37 32.292 16.980 5.689 0.028 +ATOM 71 CB VAL A 37 32.648 18.274 4.893 0.164 +ATOM 72 CA PHE A 38 35.630 15.175 6.596 0.047 +ATOM 73 CB PHE A 38 34.540 13.517 5.644 0.009 +ATOM 74 CA SER A 39 39.154 16.544 5.896 0.014 +ATOM 75 CB SER A 39 39.651 17.618 5.846 0.012 +ATOM 76 CA THR A 40 42.842 15.674 5.386 0.019 +ATOM 77 CB THR A 40 43.915 16.329 4.778 0.002 +ATOM 78 CA ALA A 41 44.601 14.177 8.446 0.350 +ATOM 79 CB ALA A 41 44.643 13.378 8.427 0.069 +ATOM 80 CA GLU A 42 47.772 16.337 8.228 0.281 +ATOM 81 CB GLU A 42 49.352 14.558 7.165 0.123 +ATOM 82 CA ASP A 43 50.155 18.934 6.735 0.006 +ATOM 83 CB ASP A 43 50.217 19.733 8.163 0.008 +ATOM 84 CA ASN A 44 50.433 18.814 2.945 0.019 +ATOM 85 CB ASN A 44 51.806 19.386 2.115 0.001 +ATOM 86 CA GLN A 45 48.573 15.526 2.769 0.018 +ATOM 87 CB GLN A 45 47.299 13.972 3.632 0.004 +ATOM 88 CA SER A 46 48.654 15.951 -1.036 0.105 +ATOM 89 CB SER A 46 49.223 15.646 -2.050 0.023 +ATOM 90 CA ALA A 47 46.018 13.338 -2.082 0.035 +ATOM 91 CB ALA A 47 46.427 13.223 -2.692 0.021 +ATOM 92 CA VAL A 48 45.214 9.544 -1.815 0.079 +ATOM 93 CB VAL A 48 44.522 10.232 -1.030 0.146 +ATOM 94 CA SER A 49 42.159 7.983 0.106 0.020 +ATOM 95 CB SER A 49 42.776 7.074 0.388 0.033 +ATOM 96 CA ILE A 50 38.815 6.133 0.394 0.086 +ATOM 97 CB ILE A 50 37.856 7.470 -0.418 0.006 +ATOM 98 CA HIS A 51 37.806 2.664 1.396 0.144 +ATOM 99 CB HIS A 51 38.258 1.169 2.522 0.024 +ATOM 100 CA VAL A 52 34.109 1.779 1.040 0.015 +ATOM 101 CB VAL A 52 33.049 2.529 0.268 0.040 +ATOM 102 CA LEU A 53 32.506 -0.330 3.738 0.028 +ATOM 103 CB LEU A 53 33.932 -0.712 5.007 0.003 +ATOM 104 CA GLN A 54 29.046 -1.905 3.999 0.027 +ATOM 105 CB GLN A 54 27.663 -3.358 3.187 0.009 +ATOM 106 CA GLY A 55 28.078 -1.820 7.731 0.017 +ATOM 107 CA GLU A 56 27.624 -2.418 11.509 0.038 +ATOM 108 CB GLU A 56 25.386 -2.083 11.257 0.002 +ATOM 109 CA ARG A 57 31.147 -2.567 12.998 0.012 +ATOM 110 CB ARG A 57 31.917 -5.150 14.322 0.002 +ATOM 111 CA LYS A 58 32.975 0.550 14.229 0.035 +ATOM 112 CB LYS A 58 30.939 1.010 15.887 0.012 +ATOM 113 CA ARG A 59 36.370 -1.100 13.572 0.019 +ATOM 114 CB ARG A 59 38.500 -2.449 15.171 0.005 +ATOM 115 CA ALA A 60 36.503 -0.425 9.825 0.003 +ATOM 116 CB ALA A 60 36.955 0.039 9.497 0.001 +ATOM 117 CA ALA A 61 38.373 -3.623 9.262 0.002 +ATOM 118 CB ALA A 61 39.004 -3.672 9.661 0.005 +ATOM 119 CA ASP A 62 35.448 -5.485 10.744 0.001 +ATOM 120 CB ASP A 62 35.861 -5.609 12.390 0.003 +ATOM 121 CA ASN A 63 33.069 -4.330 7.996 0.004 +ATOM 122 CB ASN A 63 32.465 -2.986 8.807 0.010 +ATOM 123 CA LYS A 64 32.794 -5.376 4.339 0.001 +ATOM 124 CB LYS A 64 32.135 -6.829 2.303 0.003 +ATOM 125 CA SER A 65 35.068 -3.355 2.116 0.009 +ATOM 126 CB SER A 65 36.175 -3.345 1.775 0.002 +ATOM 127 CA LEU A 66 33.114 -2.602 -1.067 0.003 +ATOM 128 CB LEU A 66 31.232 -2.607 -0.513 0.004 +ATOM 129 CA GLY A 67 36.202 -0.965 -2.651 0.011 +ATOM 130 CA GLN A 68 38.832 1.773 -2.861 0.005 +ATOM 131 CB GLN A 68 40.579 1.720 -1.538 0.002 +ATOM 132 CA PHE A 69 39.209 5.346 -4.099 0.046 +ATOM 133 CB PHE A 69 37.524 6.577 -4.933 0.004 +ATOM 134 CA ASN A 70 41.769 8.105 -4.715 0.018 +ATOM 135 CB ASN A 70 43.152 7.382 -4.152 0.008 +ATOM 136 CA LEU A 71 41.028 11.729 -5.494 0.021 +ATOM 137 CB LEU A 71 40.135 13.358 -5.075 0.004 +ATOM 138 CA ASP A 72 44.297 13.562 -5.854 0.007 +ATOM 139 CB ASP A 72 45.231 13.066 -7.124 0.021 +ATOM 140 CA GLY A 73 45.707 17.024 -6.318 0.013 +ATOM 141 CA ILE A 74 45.026 18.804 -2.973 0.045 +ATOM 142 CB ILE A 74 46.001 18.577 -1.446 0.008 +ATOM 143 CA ASN A 75 46.716 22.151 -2.787 0.005 +ATOM 144 CB ASN A 75 46.186 22.865 -4.149 0.020 +ATOM 145 CA PRO A 76 49.158 22.474 0.152 0.018 +ATOM 146 CB PRO A 76 49.864 23.071 -0.861 0.005 +ATOM 147 CA ALA A 77 47.190 23.329 3.303 0.009 +ATOM 148 CB ALA A 77 46.446 23.330 3.124 0.018 +ATOM 149 CA PRO A 78 47.310 22.619 7.045 0.061 +ATOM 150 CB PRO A 78 47.106 24.029 7.090 0.015 +ATOM 151 CA ARG A 79 45.670 19.666 8.794 0.010 +ATOM 152 CB ARG A 79 45.587 18.041 11.265 0.006 +ATOM 153 CA GLY A 80 41.885 19.732 8.787 0.016 +ATOM 154 CA MET A 81 41.452 22.642 6.317 0.041 +ATOM 155 CB MET A 81 42.300 24.551 6.898 0.016 +ATOM 156 CA PRO A 82 40.541 21.053 2.981 0.085 +ATOM 157 CB PRO A 82 41.947 20.785 2.972 0.030 +ATOM 158 CA GLN A 83 36.788 20.079 2.850 0.018 +ATOM 159 CB GLN A 83 36.204 22.160 2.499 0.014 +ATOM 160 CA ILE A 84 36.403 17.866 -0.154 0.023 +ATOM 161 CB ILE A 84 37.619 16.570 -0.238 0.010 +ATOM 162 CA GLU A 85 32.837 16.840 -0.772 0.001 +ATOM 163 CB GLU A 85 30.865 17.606 -1.053 0.018 +ATOM 164 CA VAL A 86 30.721 13.685 -0.037 0.011 +ATOM 165 CB VAL A 86 31.197 12.527 -0.632 0.008 +ATOM 166 CA THR A 87 27.584 11.880 -1.470 0.057 +ATOM 167 CB THR A 87 27.045 13.045 -2.338 0.071 +ATOM 168 CA PHE A 88 26.767 8.141 -0.917 0.069 +ATOM 169 CB PHE A 88 28.246 7.025 0.255 0.006 +ATOM 170 CA ASP A 89 24.143 8.125 -3.675 0.007 +ATOM 171 CB ASP A 89 23.445 8.919 -5.085 0.016 +ATOM 172 CA ILE A 90 21.887 5.095 -4.159 0.013 +ATOM 173 CB ILE A 90 22.033 3.901 -2.820 0.004 +ATOM 174 CA ASP A 91 19.659 5.163 -7.256 0.010 +ATOM 175 CB ASP A 91 20.387 4.541 -8.595 0.013 +ATOM 176 CA ALA A 92 16.376 3.362 -7.905 0.003 +ATOM 177 CB ALA A 92 15.838 3.615 -8.302 0.011 +ATOM 178 CA ASP A 93 18.242 0.586 -9.688 0.003 +ATOM 179 CB ASP A 93 18.352 0.896 -11.314 0.018 +ATOM 180 CA GLY A 94 20.042 -0.105 -6.427 0.001 +ATOM 181 CA ILE A 95 23.345 1.444 -7.640 0.006 +ATOM 182 CB ILE A 95 23.599 1.161 -9.371 0.001 +ATOM 183 CA LEU A 96 25.784 2.965 -5.113 0.011 +ATOM 184 CB LEU A 96 26.588 3.153 -3.357 0.002 +ATOM 185 CA HIS A 97 27.353 6.001 -6.695 0.056 +ATOM 186 CB HIS A 97 26.218 5.949 -8.376 0.009 +ATOM 187 CA VAL A 98 30.326 7.602 -4.733 0.040 +ATOM 188 CB VAL A 98 31.114 7.228 -3.579 0.007 +ATOM 189 CA SER A 99 32.040 10.958 -5.150 0.063 +ATOM 190 CB SER A 99 31.557 11.546 -5.984 0.003 +ATOM 191 CA ALA A 100 34.752 13.586 -4.512 0.017 +ATOM 192 CB ALA A 100 35.301 13.835 -5.001 0.039 +ATOM 193 CA LYS A 101 35.235 17.395 -4.372 0.016 +ATOM 194 CB LYS A 101 33.185 18.115 -5.666 0.015 +ATOM 195 CA ASP A 102 36.190 20.978 -5.061 0.043 +ATOM 196 CB ASP A 102 36.787 22.561 -5.523 0.019 +ATOM 197 CA LYS A 103 35.482 23.621 -2.401 0.059 +ATOM 198 CB LYS A 103 33.668 22.200 -1.112 0.011 +ATOM 199 CA ASN A 104 39.112 24.269 -3.584 0.016 +ATOM 200 CB ASN A 104 40.638 24.712 -3.499 0.032 +ATOM 201 CA SER A 105 40.358 22.830 -6.888 0.016 +ATOM 202 CB SER A 105 41.114 22.056 -7.489 0.063 +ATOM 203 CA GLY A 106 37.376 21.312 -8.791 0.004 +ATOM 204 CA LYS A 107 38.641 17.731 -8.637 0.001 +ATOM 205 CB LYS A 107 41.038 18.002 -9.287 0.005 +ATOM 206 CA GLU A 108 35.994 14.987 -8.692 0.022 +ATOM 207 CB GLU A 108 33.807 14.531 -8.660 0.004 +ATOM 208 CA GLN A 109 36.479 11.203 -8.238 0.050 +ATOM 209 CB GLN A 109 38.537 10.667 -9.158 0.011 +ATOM 210 CA LYS A 110 33.859 8.536 -8.952 0.014 +ATOM 211 CB LYS A 110 31.709 9.495 -9.633 0.004 +ATOM 212 CA ILE A 111 33.342 4.979 -7.682 0.008 +ATOM 213 CB ILE A 111 33.900 3.992 -6.295 0.004 +ATOM 214 CA THR A 112 30.272 2.975 -8.781 0.005 +ATOM 215 CB THR A 112 29.558 3.346 -9.924 0.001 +ATOM 216 CA ILE A 113 29.050 -0.254 -7.244 0.011 +ATOM 217 CB ILE A 113 29.780 0.015 -5.636 0.007 +ATOM 218 CA LYS A 114 26.576 -2.826 -8.573 0.012 +ATOM 219 CB LYS A 114 27.724 -4.598 -9.880 0.005 +ATOM 220 CA ALA A 115 23.607 -3.362 -6.318 0.009 +ATOM 221 CB ALA A 115 22.938 -3.218 -6.628 0.004 +ATOM 222 CA SER A 116 24.551 -7.036 -6.181 0.010 +ATOM 223 CB SER A 116 24.944 -7.538 -7.119 0.004 +ATOM 224 CA SER A 117 27.848 -6.138 -4.481 0.001 +ATOM 225 CB SER A 117 28.526 -5.461 -5.147 0.002 +ATOM 226 CA GLY A 118 28.259 -6.233 -0.685 0.013 +ATOM 227 CA LEU A 119 27.199 -8.914 1.776 0.083 +ATOM 228 CB LEU A 119 28.117 -8.630 3.457 0.005 +ATOM 229 CA ASN A 120 24.977 -11.795 0.856 0.388 +ATOM 230 CB ASN A 120 25.385 -13.350 1.210 0.043 +ATOM 231 CA GLU A 121 22.116 -11.613 3.419 0.333 +ATOM 232 CB GLU A 121 20.033 -12.845 2.405 0.146 +ATOM 233 CA ASP A 122 23.282 -14.707 5.320 0.045 +ATOM 234 CB ASP A 122 22.726 -16.251 4.981 0.006 +ATOM 235 CA GLU A 123 26.328 -12.555 5.688 0.176 +ATOM 236 CB GLU A 123 27.568 -12.823 3.951 0.039 +ATOM 237 CA ILE A 124 24.357 -9.362 6.306 0.232 +ATOM 238 CB ILE A 124 22.930 -9.112 5.281 0.025 +ATOM 239 CA GLN A 125 22.794 -10.964 9.478 0.214 +ATOM 240 CB GLN A 125 21.358 -13.047 9.194 0.121 +ATOM 241 CA LYS A 126 26.191 -12.218 10.533 0.101 +ATOM 242 CB LYS A 126 28.395 -13.227 10.456 0.012 +ATOM 243 CA MET A 127 26.652 -8.490 10.301 0.150 +ATOM 244 CB MET A 127 28.973 -8.758 10.194 0.089 +ATOM 245 CA VAL A 128 23.967 -7.844 12.994 0.081 +ATOM 246 CB VAL A 128 22.664 -7.608 12.539 0.062 +ATOM 247 CA ARG A 129 24.754 -11.135 14.619 0.030 +ATOM 248 CB ARG A 129 23.968 -13.670 13.339 0.015 +ATOM 249 CA ASP A 130 28.292 -10.068 15.382 0.123 +ATOM 250 CB ASP A 130 29.321 -11.061 14.563 0.001 +ATOM 251 CA ALA A 131 27.863 -6.292 15.623 0.323 +ATOM 252 CB ALA A 131 27.412 -5.777 15.260 0.104 +ATOM 253 CA GLU A 132 26.069 -6.512 18.976 0.357 +ATOM 254 CB GLU A 132 23.707 -7.549 18.647 0.159 +ATOM 255 CA ALA A 133 28.081 -9.558 20.105 0.047 +ATOM 256 CB ALA A 133 28.064 -10.215 19.718 0.027 +ATOM 257 CA ASN A 134 30.886 -7.072 20.119 0.222 +ATOM 258 CB ASN A 134 31.654 -8.074 19.150 0.020 +ATOM 259 CA ALA A 135 28.681 -4.003 20.786 0.231 +ATOM 260 CB ALA A 135 28.047 -3.920 21.241 0.024 +ATOM 261 CA GLU A 136 30.777 -2.635 23.728 0.224 +ATOM 262 CB GLU A 136 31.058 -4.386 25.612 0.135 +ATOM 263 CA ALA A 137 34.011 -3.872 22.175 0.008 +ATOM 264 CB ALA A 137 34.249 -4.562 21.995 0.060 +ATOM 265 CA ASP A 138 33.018 -1.251 19.624 0.038 +ATOM 266 CB ASP A 138 32.453 -2.276 18.346 0.005 +ATOM 267 CA ARG A 139 32.166 1.008 22.526 0.015 +ATOM 268 CB ARG A 139 30.271 2.326 24.433 0.003 +ATOM 269 CA LYS A 140 35.790 0.622 23.599 0.057 +ATOM 270 CB LYS A 140 36.038 -0.379 25.997 0.009 +ATOM 271 CA PHE A 141 37.475 0.442 20.112 0.284 +ATOM 272 CB PHE A 141 37.971 1.008 17.985 0.016 +ATOM 273 CA GLU A 142 36.277 4.059 19.375 0.246 +ATOM 274 CB GLU A 142 33.729 4.422 19.603 0.186 +ATOM 275 CA GLU A 143 36.543 5.024 22.975 0.047 +ATOM 276 CB GLU A 143 36.110 4.658 25.038 0.022 +ATOM 277 CA LEU A 144 40.238 4.796 22.303 0.035 +ATOM 278 CB LEU A 144 41.565 3.423 21.975 0.015 +ATOM 279 CA VAL A 145 39.851 6.396 18.855 0.011 +ATOM 280 CB VAL A 145 39.699 5.760 17.575 0.010 +ATOM 281 CA GLN A 146 38.381 9.656 20.145 0.082 +ATOM 282 CB GLN A 146 36.660 10.782 20.942 0.002 +ATOM 283 CA THR A 147 40.594 9.619 23.218 0.167 +ATOM 284 CB THR A 147 41.359 8.952 24.097 0.033 +ATOM 285 CA ARG A 148 43.956 9.982 21.362 0.271 +ATOM 286 CB ARG A 148 44.184 7.719 18.831 0.067 +ATOM 287 CA ASN A 149 42.412 11.360 18.237 0.029 +ATOM 288 CB ASN A 149 41.624 10.741 16.835 0.002 +ATOM 289 CA GLN A 150 41.957 14.256 20.615 0.015 +ATOM 290 CB GLN A 150 40.305 13.983 21.979 0.006 +ATOM 291 CA GLY A 151 45.626 14.134 21.483 0.021 +ATOM 292 CA ASP A 152 46.689 14.090 17.841 0.005 +ATOM 293 CB ASP A 152 46.884 13.568 16.261 0.003 +ATOM 294 CA HIS A 153 45.044 17.493 17.931 0.011 +ATOM 295 CB HIS A 153 43.783 19.086 18.257 0.002 +ATOM 296 CA LEU A 154 46.961 18.251 21.116 0.005 +ATOM 297 CB LEU A 154 46.624 18.188 23.032 0.001 +ATOM 298 CA LEU A 155 50.216 17.165 19.470 0.006 +ATOM 299 CB LEU A 155 51.497 15.739 19.087 0.011 +ATOM 300 CA HIS A 156 49.598 18.979 16.205 0.008 +ATOM 301 CB HIS A 156 49.231 19.057 14.176 0.006 +ATOM 302 CA SER A 157 48.293 22.100 17.862 0.024 +ATOM 303 CB SER A 157 47.209 22.193 18.171 0.003 +ATOM 304 CA THR A 158 51.049 22.060 20.493 0.110 +ATOM 305 CB THR A 158 51.461 22.636 21.782 0.039 +ATOM 306 CA ARG A 159 53.824 21.109 18.086 0.520 +ATOM 307 CB ARG A 159 54.916 18.469 17.827 0.002 +ATOM 308 CA LYS A 160 53.921 24.529 16.401 0.554 +ATOM 309 CB LYS A 160 51.091 24.981 15.507 0.232 +ATOM 310 CA GLN A 161 51.857 26.407 18.876 0.243 +ATOM 311 CB GLN A 161 49.925 26.303 19.918 0.004 +ATOM 312 CA VAL A 162 55.050 26.454 20.959 0.290 +ATOM 313 CB VAL A 162 55.963 25.421 20.981 0.082 +ATOM 314 CA GLU A 163 57.332 27.335 17.925 0.623 +ATOM 315 CB GLU A 163 56.875 26.918 15.406 0.168 +ATOM 316 CA GLU A 164 55.602 30.638 16.957 0.156 +ATOM 317 CB GLU A 164 53.088 30.742 16.578 0.166 +ATOM 318 CA ALA A 165 55.753 31.547 20.597 0.010 +ATOM 319 CB ALA A 165 55.531 31.023 21.084 0.007 +ATOM 320 CA GLY A 166 59.431 31.133 19.831 0.012 +ATOM 321 CA ASP A 167 61.354 33.471 22.108 0.006 +ATOM 322 CB ASP A 167 62.738 33.934 21.296 0.001 +ATOM 323 CA LYS A 168 58.018 34.311 23.712 0.011 +ATOM 324 CB LYS A 168 56.249 35.470 22.398 0.005 +ATOM 325 CA LEU A 169 58.196 30.989 25.609 0.003 +ATOM 326 CB LEU A 169 57.622 29.134 25.244 0.006 +ATOM 327 CA PRO A 170 60.321 30.409 28.715 0.016 +ATOM 328 CB PRO A 170 59.266 31.011 29.279 0.004 +ATOM 329 CA ALA A 171 63.101 27.839 28.480 0.005 +ATOM 330 CB ALA A 171 63.820 27.910 28.668 0.005 +ATOM 331 CA ASP A 172 61.829 26.107 31.563 0.003 +ATOM 332 CB ASP A 172 62.454 26.751 32.949 0.005 +ATOM 333 CA ASP A 173 58.421 25.950 29.886 0.001 +ATOM 334 CB ASP A 173 57.632 27.297 30.604 0.003 +ATOM 335 CA LYS A 174 59.891 24.909 26.560 0.004 +ATOM 336 CB LYS A 174 60.830 25.067 24.193 0.009 +ATOM 337 CA THR A 175 61.731 21.966 28.054 0.012 +ATOM 338 CB THR A 175 62.939 22.072 28.719 0.002 +ATOM 339 CA ALA A 176 58.729 20.475 29.867 0.011 +ATOM 340 CB ALA A 176 58.523 20.692 30.553 0.000 +ATOM 341 CA ILE A 177 56.546 20.557 26.754 0.023 +ATOM 342 CB ILE A 177 55.970 22.082 27.576 0.006 +ATOM 343 CA GLU A 178 59.242 19.213 24.410 0.027 +ATOM 344 CB GLU A 178 60.105 20.644 22.972 0.015 +ATOM 345 CA SER A 179 59.453 16.317 26.805 0.015 +ATOM 346 CB SER A 179 60.153 16.438 27.663 0.003 +ATOM 347 CA ALA A 180 55.682 16.049 27.152 0.004 +ATOM 348 CB ALA A 180 55.238 16.379 27.643 0.005 +ATOM 349 CA LEU A 181 55.181 16.227 23.411 0.006 +ATOM 350 CB LEU A 181 54.757 17.923 22.645 0.004 +ATOM 351 CA THR A 182 57.640 13.383 22.863 0.005 +ATOM 352 CB THR A 182 59.034 13.350 22.824 0.000 +ATOM 353 CA ALA A 183 55.880 11.244 25.420 0.007 +ATOM 354 CB ALA A 183 55.858 11.429 26.129 0.002 +ATOM 355 CA LEU A 184 52.554 11.964 23.782 0.002 +ATOM 356 CB LEU A 184 51.029 13.112 23.582 0.003 +ATOM 357 CA GLU A 185 53.954 11.076 20.394 0.003 +ATOM 358 CB GLU A 185 55.058 11.616 18.579 0.011 +ATOM 359 CA THR A 186 55.025 7.744 21.821 0.007 +ATOM 360 CB THR A 186 56.168 7.408 22.533 0.003 +ATOM 361 CA ALA A 187 51.760 7.184 23.629 0.010 +ATOM 362 CB ALA A 187 51.481 7.566 24.235 0.044 +ATOM 363 CA LEU A 188 49.897 7.844 20.397 0.004 +ATOM 364 CB LEU A 188 49.298 9.646 20.157 0.007 +ATOM 365 CA LYS A 189 51.865 5.029 18.822 0.009 +ATOM 366 CB LYS A 189 53.962 5.829 17.752 0.000 +ATOM 367 CA GLY A 190 50.161 2.397 20.993 0.002 +ATOM 368 CA GLU A 191 46.876 1.086 22.374 0.026 +ATOM 369 CB GLU A 191 46.392 0.096 20.360 0.005 +ATOM 370 CA ASP A 192 46.537 2.228 26.024 0.026 +ATOM 371 CB ASP A 192 47.360 2.005 27.490 0.005 +ATOM 372 CA LYS A 193 43.796 4.772 26.349 0.009 +ATOM 373 CB LYS A 193 41.471 5.265 26.854 0.014 +ATOM 374 CA ALA A 194 44.994 5.576 29.865 0.004 +ATOM 375 CB ALA A 194 44.981 5.084 30.406 0.000 +ATOM 376 CA ALA A 195 48.577 6.063 28.712 0.011 +ATOM 377 CB ALA A 195 48.982 5.565 28.348 0.003 +ATOM 378 CA ILE A 196 47.357 8.460 26.066 0.021 +ATOM 379 CB ILE A 196 46.916 7.632 24.560 0.008 +ATOM 380 CA GLU A 197 45.114 10.077 28.620 0.081 +ATOM 381 CB GLU A 197 43.159 9.243 28.987 0.007 +ATOM 382 CA ALA A 198 47.931 10.110 31.173 0.066 +ATOM 383 CB ALA A 198 48.542 9.703 31.318 0.002 +ATOM 384 CA LYS A 199 50.434 12.163 29.174 0.054 +ATOM 385 CB LYS A 199 52.214 10.434 28.300 0.027 +ATOM 386 CA MET A 200 47.727 14.384 27.562 0.018 +ATOM 387 CB MET A 200 46.041 13.880 26.273 0.002 +ATOM 388 CA GLN A 201 47.355 15.367 31.195 0.037 +ATOM 389 CB GLN A 201 46.696 14.516 33.145 0.011 +ATOM 390 CA GLU A 202 51.119 15.683 31.386 0.005 +ATOM 391 CB GLU A 202 53.243 15.011 31.364 0.000 +ATOM 392 CA LEU A 203 51.019 18.210 28.532 0.008 +ATOM 393 CB LEU A 203 50.923 17.758 26.640 0.001 +ATOM 394 CA ALA A 204 48.131 20.035 30.165 0.008 +ATOM 395 CB ALA A 204 47.463 19.726 30.257 0.015 +ATOM 396 CA GLN A 205 49.992 20.050 33.450 0.011 +ATOM 397 CB GLN A 205 49.466 18.451 34.804 0.009 +ATOM 398 CA VAL A 206 52.876 21.917 31.843 0.033 +ATOM 399 CB VAL A 206 53.797 20.893 31.631 0.013 +ATOM 400 CA SER A 207 51.447 24.067 29.022 0.014 +ATOM 401 CB SER A 207 51.413 23.351 28.121 0.007 +ATOM 402 CA GLN A 208 50.107 26.791 31.308 0.013 +ATOM 403 CB GLN A 208 49.134 27.245 33.215 0.005 +ATOM 404 CA LYS A 209 52.347 29.530 29.893 0.005 +ATOM 405 CB LYS A 209 53.813 31.647 29.885 0.003 +ATOM 406 CA LEU A 210 52.156 28.431 26.283 0.010 +ATOM 407 CB LEU A 210 52.091 27.690 24.478 0.037 +ATOM 408 CA MET A 211 48.381 28.723 26.350 0.028 +ATOM 409 CB MET A 211 47.847 26.579 26.095 0.014 +ATOM 410 CA GLU A 212 48.797 32.181 27.848 0.020 +ATOM 411 CB GLU A 212 50.025 33.524 28.980 0.005 +ATOM 412 CA ILE A 213 50.967 33.124 24.922 0.000 +ATOM 413 CB ILE A 213 52.654 33.017 25.159 0.010 +ATOM 414 CA ALA A 214 49.013 31.187 22.331 0.006 +ATOM 415 CB ALA A 214 49.006 30.452 22.255 0.009 +ATOM 416 CA GLN A 215 45.788 32.765 23.486 0.006 +ATOM 417 CB GLN A 215 44.454 33.805 24.937 0.003 +TER +ATOM 418 CA ASN B 1 35.677 17.719 11.569 0.004 +ATOM 419 CB ASN B 1 35.679 19.304 12.084 0.003 +ATOM 420 CA ARG B 2 36.499 14.098 10.799 0.010 +ATOM 421 CB ARG B 2 35.596 11.966 12.694 0.001 +ATOM 422 CA LEU B 3 39.794 13.388 8.987 0.039 +ATOM 423 CB LEU B 3 40.902 14.681 10.038 0.015 +ATOM 424 CA LEU B 4 40.173 10.038 7.164 0.041 +ATOM 425 CB LEU B 4 38.503 9.891 8.320 0.033 +ATOM 426 CA LEU B 5 43.675 9.288 5.769 0.023 +ATOM 427 CB LEU B 5 44.533 8.257 7.111 0.009 +ATOM 428 CA THR B 6 46.089 8.938 2.874 0.015 +ATOM 429 CB THR B 6 46.938 9.745 2.304 0.014 +ATOM 430 CA GLY B 7 46.937 5.676 1.198 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.40 ENERGY 5.68170E+01 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.036 +ATOM 2 CB VAL A 1 2.565 0.465 -0.267 0.022 +ATOM 3 CA LEU A 2 3.391 -3.805 0.000 0.211 +ATOM 4 CB LEU A 2 2.731 -5.449 -0.803 0.007 +ATOM 5 CA LEU A 3 7.124 -3.584 0.847 0.389 +ATOM 6 CB LEU A 3 7.800 -4.553 -0.796 0.130 +ATOM 7 CA LEU A 4 10.065 -1.171 0.499 0.003 +ATOM 8 CB LEU A 4 9.680 0.045 1.897 0.013 +ATOM 9 CA ASP A 5 13.490 -1.339 -1.149 0.006 +ATOM 10 CB ASP A 5 13.261 -1.149 -2.818 0.009 +ATOM 11 CA VAL A 6 15.848 -0.821 1.800 0.003 +ATOM 12 CB VAL A 6 15.030 -1.231 2.881 0.006 +ATOM 13 CA THR A 7 19.552 -0.951 2.619 0.001 +ATOM 14 CB THR A 7 20.274 0.247 2.753 0.003 +ATOM 15 CA PRO A 8 20.141 -3.981 4.887 0.009 +ATOM 16 CB PRO A 8 20.655 -4.346 3.702 0.001 +ATOM 17 CA LEU A 9 23.392 -2.712 6.337 0.000 +ATOM 18 CB LEU A 9 24.444 -4.290 6.683 0.003 +ATOM 19 CA SER A 10 25.036 0.714 6.877 0.015 +ATOM 20 CB SER A 10 25.005 0.944 7.999 0.023 +ATOM 21 CA LEU A 11 27.044 2.336 4.154 0.054 +ATOM 22 CB LEU A 11 26.195 1.671 2.591 0.009 +ATOM 23 CA GLY A 12 30.488 3.717 4.855 0.000 +ATOM 24 CA ILE A 13 33.917 5.314 5.003 0.076 +ATOM 25 CB ILE A 13 33.319 6.760 5.803 0.022 +ATOM 26 CA GLU A 14 37.073 4.993 6.952 0.326 +ATOM 27 CB GLU A 14 38.732 3.692 7.178 0.107 +ATOM 28 CA THR A 15 38.928 6.398 10.196 0.102 +ATOM 29 CB THR A 15 38.304 7.002 11.361 0.200 +ATOM 30 CA MET A 16 42.168 7.962 11.191 0.030 +ATOM 31 CB MET A 16 42.630 10.034 11.918 0.022 +ATOM 32 CA GLY A 17 42.892 5.010 13.406 0.002 +ATOM 33 CA GLY A 18 40.292 2.666 11.763 0.007 +ATOM 34 CA VAL A 19 36.578 3.353 12.458 0.049 +ATOM 35 CB VAL A 19 35.997 4.266 13.358 0.001 +ATOM 36 CA MET A 20 33.928 3.145 9.694 0.079 +ATOM 37 CB MET A 20 32.093 2.354 8.941 0.015 +ATOM 38 CA THR A 21 31.721 6.309 10.396 0.034 +ATOM 39 CB THR A 21 30.558 7.222 10.715 0.185 +ATOM 40 CA THR A 22 28.518 5.937 8.435 0.053 +ATOM 41 CB THR A 22 27.450 5.298 9.019 0.013 +ATOM 42 CA LEU A 23 26.986 7.981 5.617 0.008 +ATOM 43 CB LEU A 23 28.503 8.846 4.735 0.004 +ATOM 44 CA ILE A 24 24.004 5.659 5.024 0.016 +ATOM 45 CB ILE A 24 23.466 5.861 3.321 0.005 +ATOM 46 CA ALA A 25 22.161 4.007 7.959 0.023 +ATOM 47 CB ALA A 25 21.883 4.532 8.407 0.006 +ATOM 48 CA LYS A 26 20.617 0.566 8.532 0.012 +ATOM 49 CB LYS A 26 20.404 -1.352 10.112 0.029 +ATOM 50 CA ASN A 27 17.283 -0.112 7.010 0.014 +ATOM 51 CB ASN A 27 16.977 -1.223 8.197 0.007 +ATOM 52 CA THR A 28 17.380 3.147 4.947 0.031 +ATOM 53 CB THR A 28 18.260 4.260 5.061 0.002 +ATOM 54 CA THR A 29 14.891 3.247 2.059 0.004 +ATOM 55 CB THR A 29 13.539 3.629 2.335 0.010 +ATOM 56 CA ILE A 30 16.265 3.521 -1.375 0.012 +ATOM 57 CB ILE A 30 17.448 2.259 -1.875 0.009 +ATOM 58 CA PRO A 31 16.696 6.731 -3.577 0.012 +ATOM 59 CB PRO A 31 15.624 6.396 -4.378 0.009 +ATOM 60 CA THR A 32 19.067 8.264 -1.054 0.038 +ATOM 61 CB THR A 32 19.185 7.532 0.130 0.015 +ATOM 62 CA LYS A 33 21.644 11.111 -1.330 0.005 +ATOM 63 CB LYS A 33 22.415 12.693 -3.071 0.014 +ATOM 64 CA HIS A 34 23.471 11.508 1.940 0.024 +ATOM 65 CB HIS A 34 22.110 10.564 3.194 0.007 +ATOM 66 CA SER A 35 26.450 13.776 2.568 0.060 +ATOM 67 CB SER A 35 26.445 14.362 1.558 0.048 +ATOM 68 CA GLN A 36 29.464 14.444 4.855 0.095 +ATOM 69 CB GLN A 36 29.748 13.695 6.902 0.015 +ATOM 70 CA VAL A 37 32.325 16.850 5.839 0.043 +ATOM 71 CB VAL A 37 32.657 18.140 5.109 0.207 +ATOM 72 CA PHE A 38 35.647 15.097 6.771 0.054 +ATOM 73 CB PHE A 38 34.550 13.412 5.792 0.011 +ATOM 74 CA SER A 39 39.190 16.443 6.092 0.016 +ATOM 75 CB SER A 39 39.668 17.502 6.043 0.016 +ATOM 76 CA THR A 40 42.859 15.563 5.568 0.018 +ATOM 77 CB THR A 40 43.936 16.234 4.965 0.002 +ATOM 78 CA ALA A 41 44.643 14.071 8.606 0.444 +ATOM 79 CB ALA A 41 44.662 13.274 8.569 0.105 +ATOM 80 CA GLU A 42 47.858 16.112 8.352 0.390 +ATOM 81 CB GLU A 42 49.345 14.463 7.344 0.153 +ATOM 82 CA ASP A 43 50.147 18.818 6.953 0.006 +ATOM 83 CB ASP A 43 50.231 19.606 8.390 0.011 +ATOM 84 CA ASN A 44 50.468 18.753 3.152 0.023 +ATOM 85 CB ASN A 44 51.825 19.324 2.332 0.001 +ATOM 86 CA GLN A 45 48.584 15.460 2.923 0.031 +ATOM 87 CB GLN A 45 47.313 13.890 3.785 0.005 +ATOM 88 CA SER A 46 48.670 15.896 -0.859 0.117 +ATOM 89 CB SER A 46 49.228 15.626 -1.864 0.030 +ATOM 90 CA ALA A 47 46.047 13.275 -1.922 0.034 +ATOM 91 CB ALA A 47 46.437 13.201 -2.540 0.013 +ATOM 92 CA VAL A 48 45.244 9.536 -1.724 0.082 +ATOM 93 CB VAL A 48 44.515 10.226 -0.890 0.204 +ATOM 94 CA SER A 49 42.194 7.954 0.178 0.066 +ATOM 95 CB SER A 49 42.805 7.013 0.477 0.035 +ATOM 96 CA ILE A 50 38.845 6.098 0.474 0.124 +ATOM 97 CB ILE A 50 37.879 7.430 -0.324 0.006 +ATOM 98 CA HIS A 51 37.813 2.653 1.393 0.180 +ATOM 99 CB HIS A 51 38.281 1.086 2.552 0.045 +ATOM 100 CA VAL A 52 34.095 1.736 1.064 0.018 +ATOM 101 CB VAL A 52 33.076 2.476 0.321 0.045 +ATOM 102 CA LEU A 53 32.536 -0.409 3.736 0.032 +ATOM 103 CB LEU A 53 33.955 -0.805 5.008 0.001 +ATOM 104 CA GLN A 54 29.076 -1.967 4.007 0.033 +ATOM 105 CB GLN A 54 27.674 -3.439 3.163 0.011 +ATOM 106 CA GLY A 55 28.097 -1.960 7.733 0.022 +ATOM 107 CA GLU A 56 27.653 -2.586 11.464 0.039 +ATOM 108 CB GLU A 56 25.406 -2.241 11.239 0.003 +ATOM 109 CA ARG A 57 31.163 -2.743 12.967 0.019 +ATOM 110 CB ARG A 57 31.937 -5.348 14.275 0.002 +ATOM 111 CA LYS A 58 32.974 0.359 14.264 0.043 +ATOM 112 CB LYS A 58 30.968 0.793 15.902 0.017 +ATOM 113 CA ARG A 59 36.377 -1.272 13.564 0.024 +ATOM 114 CB ARG A 59 38.521 -2.656 15.158 0.005 +ATOM 115 CA ALA A 60 36.515 -0.570 9.818 0.003 +ATOM 116 CB ALA A 60 36.976 -0.102 9.505 0.001 +ATOM 117 CA ALA A 61 38.399 -3.769 9.232 0.003 +ATOM 118 CB ALA A 61 39.026 -3.811 9.634 0.004 +ATOM 119 CA ASP A 62 35.466 -5.642 10.694 0.001 +ATOM 120 CB ASP A 62 35.878 -5.780 12.344 0.004 +ATOM 121 CA ASN A 63 33.087 -4.457 7.953 0.004 +ATOM 122 CB ASN A 63 32.489 -3.113 8.786 0.009 +ATOM 123 CA LYS A 64 32.811 -5.472 4.287 0.001 +ATOM 124 CB LYS A 64 32.151 -6.891 2.243 0.004 +ATOM 125 CA SER A 65 35.088 -3.407 2.086 0.012 +ATOM 126 CB SER A 65 36.191 -3.404 1.746 0.002 +ATOM 127 CA LEU A 66 33.146 -2.632 -1.092 0.003 +ATOM 128 CB LEU A 66 31.257 -2.641 -0.534 0.006 +ATOM 129 CA GLY A 67 36.215 -0.976 -2.640 0.013 +ATOM 130 CA GLN A 68 38.835 1.764 -2.850 0.005 +ATOM 131 CB GLN A 68 40.601 1.698 -1.509 0.002 +ATOM 132 CA PHE A 69 39.250 5.334 -4.018 0.041 +ATOM 133 CB PHE A 69 37.543 6.593 -4.849 0.005 +ATOM 134 CA ASN A 70 41.773 8.089 -4.619 0.022 +ATOM 135 CB ASN A 70 43.166 7.377 -4.061 0.009 +ATOM 136 CA LEU A 71 41.039 11.754 -5.365 0.014 +ATOM 137 CB LEU A 71 40.150 13.375 -4.924 0.005 +ATOM 138 CA ASP A 72 44.314 13.598 -5.686 0.005 +ATOM 139 CB ASP A 72 45.252 13.097 -6.991 0.024 +ATOM 140 CA GLY A 73 45.731 17.042 -6.152 0.010 +ATOM 141 CA ILE A 74 45.050 18.812 -2.724 0.042 +ATOM 142 CB ILE A 74 46.013 18.555 -1.241 0.008 +ATOM 143 CA ASN A 75 46.734 22.127 -2.541 0.005 +ATOM 144 CB ASN A 75 46.200 22.868 -3.908 0.017 +ATOM 145 CA PRO A 76 49.175 22.435 0.412 0.010 +ATOM 146 CB PRO A 76 49.882 23.036 -0.599 0.005 +ATOM 147 CA ALA A 77 47.202 23.240 3.572 0.011 +ATOM 148 CB ALA A 77 46.477 23.257 3.387 0.020 +ATOM 149 CA PRO A 78 47.325 22.529 7.282 0.065 +ATOM 150 CB PRO A 78 47.126 23.898 7.351 0.019 +ATOM 151 CA ARG A 79 45.686 19.538 8.991 0.017 +ATOM 152 CB ARG A 79 45.609 17.872 11.470 0.007 +ATOM 153 CA GLY A 80 41.914 19.602 9.011 0.007 +ATOM 154 CA MET A 81 41.457 22.513 6.545 0.028 +ATOM 155 CB MET A 81 42.315 24.427 7.160 0.013 +ATOM 156 CA PRO A 82 40.610 20.993 3.244 0.085 +ATOM 157 CB PRO A 82 41.954 20.722 3.210 0.035 +ATOM 158 CA GLN A 83 36.808 19.989 3.071 0.006 +ATOM 159 CB GLN A 83 36.218 22.100 2.738 0.013 +ATOM 160 CA ILE A 84 36.409 17.827 0.050 0.030 +ATOM 161 CB ILE A 84 37.642 16.528 -0.043 0.009 +ATOM 162 CA GLU A 85 32.888 16.791 -0.568 0.003 +ATOM 163 CB GLU A 85 30.870 17.581 -0.853 0.029 +ATOM 164 CA VAL A 86 30.710 13.651 0.098 0.018 +ATOM 165 CB VAL A 86 31.210 12.487 -0.493 0.007 +ATOM 166 CA THR A 87 27.619 11.854 -1.332 0.087 +ATOM 167 CB THR A 87 27.076 13.004 -2.176 0.108 +ATOM 168 CA PHE A 88 26.782 8.161 -0.831 0.089 +ATOM 169 CB PHE A 88 28.271 6.986 0.341 0.007 +ATOM 170 CA ASP A 89 24.141 8.114 -3.597 0.007 +ATOM 171 CB ASP A 89 23.463 8.922 -4.972 0.017 +ATOM 172 CA ILE A 90 21.920 5.094 -4.088 0.015 +ATOM 173 CB ILE A 90 22.058 3.889 -2.769 0.003 +ATOM 174 CA ASP A 91 19.672 5.206 -7.178 0.011 +ATOM 175 CB ASP A 91 20.410 4.593 -8.548 0.014 +ATOM 176 CA ALA A 92 16.388 3.405 -7.860 0.003 +ATOM 177 CB ALA A 92 15.852 3.661 -8.265 0.015 +ATOM 178 CA ASP A 93 18.261 0.640 -9.676 0.003 +ATOM 179 CB ASP A 93 18.372 0.976 -11.309 0.020 +ATOM 180 CA GLY A 94 20.063 -0.075 -6.408 0.002 +ATOM 181 CA ILE A 95 23.363 1.488 -7.624 0.002 +ATOM 182 CB ILE A 95 23.615 1.221 -9.350 0.001 +ATOM 183 CA LEU A 96 25.808 2.977 -5.074 0.018 +ATOM 184 CB LEU A 96 26.610 3.144 -3.315 0.003 +ATOM 185 CA HIS A 97 27.375 6.021 -6.601 0.061 +ATOM 186 CB HIS A 97 26.232 6.001 -8.311 0.009 +ATOM 187 CA VAL A 98 30.375 7.635 -4.631 0.020 +ATOM 188 CB VAL A 98 31.130 7.227 -3.502 0.011 +ATOM 189 CA SER A 99 32.048 10.975 -5.040 0.028 +ATOM 190 CB SER A 99 31.573 11.570 -5.848 0.003 +ATOM 191 CA ALA A 100 34.770 13.549 -4.354 0.019 +ATOM 192 CB ALA A 100 35.320 13.827 -4.845 0.036 +ATOM 193 CA LYS A 101 35.260 17.417 -4.186 0.009 +ATOM 194 CB LYS A 101 33.208 18.143 -5.462 0.007 +ATOM 195 CA ASP A 102 36.211 20.990 -4.832 0.028 +ATOM 196 CB ASP A 102 36.804 22.565 -5.273 0.017 +ATOM 197 CA LYS A 103 35.473 23.589 -2.112 0.074 +ATOM 198 CB LYS A 103 33.690 22.178 -0.873 0.017 +ATOM 199 CA ASN A 104 39.116 24.252 -3.356 0.035 +ATOM 200 CB ASN A 104 40.670 24.711 -3.237 0.026 +ATOM 201 CA SER A 105 40.369 22.859 -6.613 0.011 +ATOM 202 CB SER A 105 41.117 22.104 -7.225 0.074 +ATOM 203 CA GLY A 106 37.413 21.366 -8.558 0.005 +ATOM 204 CA LYS A 107 38.653 17.786 -8.435 0.003 +ATOM 205 CB LYS A 107 41.060 18.058 -9.080 0.005 +ATOM 206 CA GLU A 108 36.018 15.026 -8.527 0.032 +ATOM 207 CB GLU A 108 33.829 14.577 -8.500 0.005 +ATOM 208 CA GLN A 109 36.517 11.260 -8.128 0.064 +ATOM 209 CB GLN A 109 38.546 10.727 -9.034 0.014 +ATOM 210 CA LYS A 110 33.904 8.592 -8.843 0.015 +ATOM 211 CB LYS A 110 31.723 9.561 -9.520 0.006 +ATOM 212 CA ILE A 111 33.356 5.015 -7.616 0.005 +ATOM 213 CB ILE A 111 33.918 4.015 -6.249 0.004 +ATOM 214 CA THR A 112 30.285 3.021 -8.743 0.005 +ATOM 215 CB THR A 112 29.575 3.414 -9.880 0.002 +ATOM 216 CA ILE A 113 29.084 -0.202 -7.230 0.011 +ATOM 217 CB ILE A 113 29.804 0.039 -5.625 0.004 +ATOM 218 CA LYS A 114 26.585 -2.771 -8.598 0.013 +ATOM 219 CB LYS A 114 27.741 -4.534 -9.927 0.006 +ATOM 220 CA ALA A 115 23.617 -3.327 -6.338 0.012 +ATOM 221 CB ALA A 115 22.955 -3.188 -6.658 0.003 +ATOM 222 CA SER A 116 24.566 -7.018 -6.238 0.010 +ATOM 223 CB SER A 116 24.957 -7.503 -7.188 0.003 +ATOM 224 CA SER A 117 27.873 -6.131 -4.528 0.000 +ATOM 225 CB SER A 117 28.546 -5.450 -5.193 0.002 +ATOM 226 CA GLY A 118 28.272 -6.266 -0.749 0.015 +ATOM 227 CA LEU A 119 27.245 -8.963 1.697 0.081 +ATOM 228 CB LEU A 119 28.143 -8.707 3.372 0.005 +ATOM 229 CA ASN A 120 24.942 -11.821 0.769 0.510 +ATOM 230 CB ASN A 120 25.391 -13.407 1.092 0.042 +ATOM 231 CA GLU A 121 22.074 -11.763 3.223 0.417 +ATOM 232 CB GLU A 121 20.091 -12.899 2.284 0.183 +ATOM 233 CA ASP A 122 23.283 -14.786 5.175 0.066 +ATOM 234 CB ASP A 122 22.738 -16.347 4.818 0.005 +ATOM 235 CA GLU A 123 26.379 -12.644 5.591 0.210 +ATOM 236 CB GLU A 123 27.607 -12.907 3.816 0.046 +ATOM 237 CA ILE A 124 24.349 -9.484 6.274 0.314 +ATOM 238 CB ILE A 124 22.947 -9.214 5.207 0.026 +ATOM 239 CA GLN A 125 22.774 -11.172 9.294 0.292 +ATOM 240 CB GLN A 125 21.396 -13.157 9.050 0.156 +ATOM 241 CA LYS A 126 26.190 -12.350 10.417 0.105 +ATOM 242 CB LYS A 126 28.424 -13.377 10.328 0.014 +ATOM 243 CA MET A 127 26.694 -8.626 10.266 0.192 +ATOM 244 CB MET A 127 28.964 -8.899 10.119 0.098 +ATOM 245 CA VAL A 128 24.045 -8.037 12.853 0.069 +ATOM 246 CB VAL A 128 22.696 -7.778 12.445 0.059 +ATOM 247 CA ARG A 129 24.755 -11.323 14.534 0.037 +ATOM 248 CB ARG A 129 23.979 -13.861 13.207 0.016 +ATOM 249 CA ASP A 130 28.328 -10.252 15.278 0.109 +ATOM 250 CB ASP A 130 29.342 -11.260 14.451 0.003 +ATOM 251 CA ALA A 131 27.849 -6.503 15.633 0.401 +ATOM 252 CB ALA A 131 27.435 -5.997 15.234 0.100 +ATOM 253 CA GLU A 132 26.020 -6.818 18.857 0.458 +ATOM 254 CB GLU A 132 23.766 -7.781 18.569 0.188 +ATOM 255 CA ALA A 133 28.074 -9.807 19.998 0.061 +ATOM 256 CB ALA A 133 28.074 -10.451 19.617 0.030 +ATOM 257 CA ASN A 134 30.910 -7.292 20.063 0.250 +ATOM 258 CB ASN A 134 31.685 -8.318 19.062 0.024 +ATOM 259 CA ALA A 135 28.729 -4.229 20.794 0.313 +ATOM 260 CB ALA A 135 28.080 -4.181 21.200 0.034 +ATOM 261 CA GLU A 136 30.786 -3.034 23.742 0.274 +ATOM 262 CB GLU A 136 31.072 -4.691 25.534 0.165 +ATOM 263 CA ALA A 137 34.038 -4.133 22.156 0.013 +ATOM 264 CB ALA A 137 34.259 -4.818 21.964 0.062 +ATOM 265 CA ASP A 138 33.026 -1.506 19.587 0.038 +ATOM 266 CB ASP A 138 32.470 -2.510 18.324 0.004 +ATOM 267 CA ARG A 139 32.189 0.727 22.537 0.019 +ATOM 268 CB ARG A 139 30.287 2.029 24.465 0.003 +ATOM 269 CA LYS A 140 35.823 0.310 23.623 0.067 +ATOM 270 CB LYS A 140 36.062 -0.703 25.992 0.011 +ATOM 271 CA PHE A 141 37.475 0.248 20.137 0.396 +ATOM 272 CB PHE A 141 37.985 0.786 18.008 0.019 +ATOM 273 CA GLU A 142 36.199 3.757 19.431 0.302 +ATOM 274 CB GLU A 142 33.787 4.148 19.653 0.231 +ATOM 275 CA GLU A 143 36.559 4.758 23.020 0.059 +ATOM 276 CB GLU A 143 36.124 4.348 25.110 0.030 +ATOM 277 CA LEU A 144 40.295 4.520 22.364 0.029 +ATOM 278 CB LEU A 144 41.593 3.155 22.019 0.015 +ATOM 279 CA VAL A 145 39.864 6.138 18.937 0.012 +ATOM 280 CB VAL A 145 39.722 5.527 17.652 0.009 +ATOM 281 CA GLN A 146 38.394 9.397 20.254 0.089 +ATOM 282 CB GLN A 146 36.675 10.514 21.065 0.002 +ATOM 283 CA THR A 147 40.669 9.355 23.306 0.230 +ATOM 284 CB THR A 147 41.396 8.653 24.200 0.036 +ATOM 285 CA ARG A 148 43.938 9.630 21.431 0.356 +ATOM 286 CB ARG A 148 44.193 7.486 18.945 0.090 +ATOM 287 CA ASN A 149 42.427 11.127 18.341 0.042 +ATOM 288 CB ASN A 149 41.645 10.523 16.955 0.002 +ATOM 289 CA GLN A 150 41.985 14.008 20.767 0.019 +ATOM 290 CB GLN A 150 40.316 13.707 22.140 0.009 +ATOM 291 CA GLY A 151 45.661 13.847 21.653 0.023 +ATOM 292 CA ASP A 152 46.703 13.848 17.997 0.003 +ATOM 293 CB ASP A 152 46.905 13.349 16.410 0.002 +ATOM 294 CA HIS A 153 45.065 17.262 18.118 0.014 +ATOM 295 CB HIS A 153 43.799 18.853 18.466 0.003 +ATOM 296 CA LEU A 154 46.980 17.982 21.304 0.005 +ATOM 297 CB LEU A 154 46.645 17.898 23.231 0.002 +ATOM 298 CA LEU A 155 50.237 16.902 19.672 0.009 +ATOM 299 CB LEU A 155 51.511 15.486 19.267 0.010 +ATOM 300 CA HIS A 156 49.619 18.763 16.413 0.011 +ATOM 301 CB HIS A 156 49.247 18.862 14.380 0.007 +ATOM 302 CA SER A 157 48.320 21.867 18.124 0.028 +ATOM 303 CB SER A 157 47.226 21.954 18.421 0.003 +ATOM 304 CA THR A 158 51.054 21.798 20.750 0.129 +ATOM 305 CB THR A 158 51.472 22.350 22.015 0.048 +ATOM 306 CA ARG A 159 53.841 20.940 18.318 0.698 +ATOM 307 CB ARG A 159 54.940 18.236 18.030 0.003 +ATOM 308 CA LYS A 160 53.805 24.283 16.604 0.619 +ATOM 309 CB LYS A 160 51.159 24.756 15.790 0.299 +ATOM 310 CA GLN A 161 51.865 26.173 19.183 0.263 +ATOM 311 CB GLN A 161 49.941 26.050 20.212 0.006 +ATOM 312 CA VAL A 162 55.168 26.221 21.204 0.397 +ATOM 313 CB VAL A 162 56.009 25.162 21.256 0.077 +ATOM 314 CA GLU A 163 57.262 27.101 18.157 0.788 +ATOM 315 CB GLU A 163 56.888 26.719 15.744 0.215 +ATOM 316 CA GLU A 164 55.552 30.372 17.317 0.212 +ATOM 317 CB GLU A 164 53.148 30.512 16.924 0.200 +ATOM 318 CA ALA A 165 55.766 31.283 20.927 0.006 +ATOM 319 CB ALA A 165 55.558 30.756 21.421 0.006 +ATOM 320 CA GLY A 166 59.462 30.880 20.170 0.012 +ATOM 321 CA ASP A 167 61.377 33.191 22.459 0.003 +ATOM 322 CB ASP A 167 62.758 33.661 21.664 0.001 +ATOM 323 CA LYS A 168 58.041 34.025 24.097 0.013 +ATOM 324 CB LYS A 168 56.265 35.194 22.782 0.005 +ATOM 325 CA LEU A 169 58.221 30.655 25.953 0.002 +ATOM 326 CB LEU A 169 57.641 28.827 25.567 0.006 +ATOM 327 CA PRO A 170 60.332 30.067 29.037 0.014 +ATOM 328 CB PRO A 170 59.278 30.654 29.617 0.004 +ATOM 329 CA ALA A 171 63.115 27.496 28.778 0.011 +ATOM 330 CB ALA A 171 63.838 27.559 28.967 0.006 +ATOM 331 CA ASP A 172 61.853 25.716 31.838 0.005 +ATOM 332 CB ASP A 172 62.478 26.354 33.246 0.005 +ATOM 333 CA ASP A 173 58.428 25.589 30.178 0.001 +ATOM 334 CB ASP A 173 57.650 26.922 30.903 0.003 +ATOM 335 CA LYS A 174 59.917 24.581 26.826 0.004 +ATOM 336 CB LYS A 174 60.855 24.768 24.461 0.008 +ATOM 337 CA THR A 175 61.747 21.626 28.290 0.010 +ATOM 338 CB THR A 175 62.956 21.719 28.961 0.002 +ATOM 339 CA ALA A 176 58.771 20.109 30.106 0.012 +ATOM 340 CB ALA A 176 58.544 20.324 30.780 0.001 +ATOM 341 CA ILE A 177 56.558 20.244 26.977 0.029 +ATOM 342 CB ILE A 177 55.994 21.742 27.814 0.008 +ATOM 343 CA GLU A 178 59.250 18.920 24.637 0.029 +ATOM 344 CB GLU A 178 60.123 20.368 23.194 0.015 +ATOM 345 CA SER A 179 59.470 15.962 26.999 0.014 +ATOM 346 CB SER A 179 60.175 16.098 27.850 0.005 +ATOM 347 CA ALA A 180 55.709 15.724 27.330 0.003 +ATOM 348 CB ALA A 180 55.264 16.044 27.826 0.005 +ATOM 349 CA LEU A 181 55.200 15.935 23.595 0.004 +ATOM 350 CB LEU A 181 54.775 17.645 22.844 0.004 +ATOM 351 CA THR A 182 57.666 13.091 23.020 0.004 +ATOM 352 CB THR A 182 59.052 13.064 22.973 0.000 +ATOM 353 CA ALA A 183 55.901 10.930 25.549 0.007 +ATOM 354 CB ALA A 183 55.873 11.107 26.262 0.004 +ATOM 355 CA LEU A 184 52.565 11.673 23.930 0.004 +ATOM 356 CB LEU A 184 51.044 12.815 23.731 0.003 +ATOM 357 CA GLU A 185 53.975 10.813 20.515 0.003 +ATOM 358 CB GLU A 185 55.080 11.377 18.700 0.013 +ATOM 359 CA THR A 186 55.050 7.466 21.910 0.007 +ATOM 360 CB THR A 186 56.186 7.131 22.616 0.003 +ATOM 361 CA ALA A 187 51.784 6.904 23.720 0.014 +ATOM 362 CB ALA A 187 51.492 7.285 24.322 0.040 +ATOM 363 CA LEU A 188 49.911 7.584 20.498 0.007 +ATOM 364 CB LEU A 188 49.316 9.385 20.274 0.006 +ATOM 365 CA LYS A 189 51.880 4.779 18.881 0.009 +ATOM 366 CB LYS A 189 53.982 5.598 17.821 0.000 +ATOM 367 CA GLY A 190 50.175 2.122 21.033 0.001 +ATOM 368 CA GLU A 191 46.895 0.813 22.380 0.029 +ATOM 369 CB GLU A 191 46.410 -0.157 20.373 0.007 +ATOM 370 CA ASP A 192 46.574 1.887 26.044 0.042 +ATOM 371 CB ASP A 192 47.383 1.664 27.518 0.006 +ATOM 372 CA LYS A 193 43.829 4.463 26.401 0.012 +ATOM 373 CB LYS A 193 41.478 4.942 26.921 0.020 +ATOM 374 CA ALA A 194 45.013 5.216 29.941 0.004 +ATOM 375 CB ALA A 194 45.001 4.717 30.467 0.000 +ATOM 376 CA ALA A 195 48.588 5.706 28.782 0.010 +ATOM 377 CB ALA A 195 49.006 5.221 28.413 0.003 +ATOM 378 CA ILE A 196 47.384 8.138 26.146 0.030 +ATOM 379 CB ILE A 196 46.937 7.335 24.642 0.008 +ATOM 380 CA GLU A 197 45.152 9.740 28.738 0.084 +ATOM 381 CB GLU A 197 43.170 8.888 29.094 0.009 +ATOM 382 CA ALA A 198 47.983 9.749 31.275 0.060 +ATOM 383 CB ALA A 198 48.563 9.328 31.431 0.002 +ATOM 384 CA LYS A 199 50.460 11.769 29.307 0.059 +ATOM 385 CB LYS A 199 52.216 10.093 28.419 0.032 +ATOM 386 CA MET A 200 47.742 14.043 27.709 0.014 +ATOM 387 CB MET A 200 46.061 13.553 26.432 0.005 +ATOM 388 CA GLN A 201 47.355 15.005 31.387 0.039 +ATOM 389 CB GLN A 201 46.709 14.123 33.315 0.010 +ATOM 390 CA GLU A 202 51.136 15.318 31.560 0.004 +ATOM 391 CB GLU A 202 53.262 14.634 31.531 0.000 +ATOM 392 CA LEU A 203 51.032 17.859 28.738 0.010 +ATOM 393 CB LEU A 203 50.941 17.433 26.836 0.000 +ATOM 394 CA ALA A 204 48.151 19.661 30.368 0.010 +ATOM 395 CB ALA A 204 47.472 19.355 30.474 0.013 +ATOM 396 CA GLN A 205 50.014 19.658 33.671 0.017 +ATOM 397 CB GLN A 205 49.478 18.031 35.011 0.011 +ATOM 398 CA VAL A 206 52.904 21.544 32.072 0.024 +ATOM 399 CB VAL A 206 53.819 20.521 31.856 0.010 +ATOM 400 CA SER A 207 51.480 23.689 29.279 0.016 +ATOM 401 CB SER A 207 51.435 23.008 28.385 0.006 +ATOM 402 CA GLN A 208 50.127 26.426 31.595 0.014 +ATOM 403 CB GLN A 208 49.149 26.852 33.517 0.005 +ATOM 404 CA LYS A 209 52.375 29.175 30.216 0.005 +ATOM 405 CB LYS A 209 53.831 31.280 30.231 0.003 +ATOM 406 CA LEU A 210 52.166 28.111 26.602 0.012 +ATOM 407 CB LEU A 210 52.098 27.389 24.795 0.036 +ATOM 408 CA MET A 211 48.405 28.378 26.665 0.047 +ATOM 409 CB MET A 211 47.864 26.267 26.393 0.017 +ATOM 410 CA GLU A 212 48.796 31.827 28.184 0.029 +ATOM 411 CB GLU A 212 50.046 33.178 29.349 0.007 +ATOM 412 CA ILE A 213 50.977 32.821 25.286 0.001 +ATOM 413 CB ILE A 213 52.677 32.706 25.528 0.013 +ATOM 414 CA ALA A 214 49.044 30.898 22.665 0.006 +ATOM 415 CB ALA A 214 49.019 30.167 22.582 0.010 +ATOM 416 CA GLN A 215 45.806 32.470 23.842 0.004 +ATOM 417 CB GLN A 215 44.468 33.498 25.306 0.003 +TER +ATOM 418 CA ASN B 1 35.692 17.564 11.772 0.005 +ATOM 419 CB ASN B 1 35.701 19.134 12.302 0.003 +ATOM 420 CA ARG B 2 36.528 13.938 10.943 0.011 +ATOM 421 CB ARG B 2 35.615 11.786 12.830 0.001 +ATOM 422 CA LEU B 3 39.819 13.263 9.158 0.041 +ATOM 423 CB LEU B 3 40.912 14.527 10.196 0.015 +ATOM 424 CA LEU B 4 40.173 9.918 7.297 0.051 +ATOM 425 CB LEU B 4 38.531 9.764 8.416 0.049 +ATOM 426 CA LEU B 5 43.676 9.205 5.871 0.035 +ATOM 427 CB LEU B 5 44.550 8.136 7.217 0.012 +ATOM 428 CA THR B 6 46.092 8.843 2.984 0.021 +ATOM 429 CB THR B 6 46.965 9.689 2.411 0.024 +ATOM 430 CA GLY B 7 46.959 5.621 1.264 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.50 ENERGY -9.71439E+01 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.028 +ATOM 2 CB VAL A 1 2.579 0.451 -0.259 0.018 +ATOM 3 CA LEU A 2 3.421 -3.840 0.000 0.188 +ATOM 4 CB LEU A 2 2.748 -5.477 -0.850 0.004 +ATOM 5 CA LEU A 3 7.170 -3.671 0.727 0.380 +ATOM 6 CB LEU A 3 7.799 -4.557 -0.810 0.117 +ATOM 7 CA LEU A 4 10.081 -1.223 0.482 0.003 +ATOM 8 CB LEU A 4 9.691 0.001 1.915 0.015 +ATOM 9 CA ASP A 5 13.501 -1.351 -1.145 0.006 +ATOM 10 CB ASP A 5 13.275 -1.142 -2.828 0.008 +ATOM 11 CA VAL A 6 15.864 -0.868 1.802 0.003 +ATOM 12 CB VAL A 6 15.039 -1.291 2.871 0.006 +ATOM 13 CA THR A 7 19.569 -1.022 2.618 0.001 +ATOM 14 CB THR A 7 20.291 0.182 2.764 0.003 +ATOM 15 CA PRO A 8 20.156 -4.050 4.857 0.015 +ATOM 16 CB PRO A 8 20.668 -4.417 3.661 0.001 +ATOM 17 CA LEU A 9 23.401 -2.804 6.305 0.001 +ATOM 18 CB LEU A 9 24.455 -4.391 6.642 0.002 +ATOM 19 CA SER A 10 25.058 0.604 6.909 0.020 +ATOM 20 CB SER A 10 25.028 0.820 8.007 0.018 +ATOM 21 CA LEU A 11 27.030 2.252 4.165 0.039 +ATOM 22 CB LEU A 11 26.204 1.610 2.609 0.013 +ATOM 23 CA GLY A 12 30.503 3.611 4.922 0.001 +ATOM 24 CA ILE A 13 33.932 5.251 5.047 0.115 +ATOM 25 CB ILE A 13 33.337 6.680 5.879 0.022 +ATOM 26 CA GLU A 14 37.099 4.922 7.055 0.298 +ATOM 27 CB GLU A 14 38.779 3.573 7.238 0.152 +ATOM 28 CA THR A 15 38.908 6.310 10.297 0.118 +ATOM 29 CB THR A 15 38.336 6.827 11.407 0.220 +ATOM 30 CA MET A 16 42.160 7.786 11.275 0.015 +ATOM 31 CB MET A 16 42.637 9.864 12.029 0.017 +ATOM 32 CA GLY A 17 42.908 4.841 13.467 0.000 +ATOM 33 CA GLY A 18 40.310 2.506 11.801 0.011 +ATOM 34 CA VAL A 19 36.592 3.185 12.517 0.057 +ATOM 35 CB VAL A 19 36.014 4.089 13.415 0.003 +ATOM 36 CA MET A 20 33.960 3.055 9.732 0.082 +ATOM 37 CB MET A 20 32.098 2.235 8.972 0.022 +ATOM 38 CA THR A 21 31.714 6.178 10.484 0.032 +ATOM 39 CB THR A 21 30.610 7.049 10.803 0.230 +ATOM 40 CA THR A 22 28.522 5.792 8.482 0.059 +ATOM 41 CB THR A 22 27.465 5.162 9.076 0.013 +ATOM 42 CA LEU A 23 26.994 7.895 5.695 0.006 +ATOM 43 CB LEU A 23 28.513 8.768 4.837 0.004 +ATOM 44 CA ILE A 24 24.034 5.579 5.101 0.013 +ATOM 45 CB ILE A 24 23.488 5.792 3.392 0.006 +ATOM 46 CA ALA A 25 22.174 3.901 8.014 0.024 +ATOM 47 CB ALA A 25 21.899 4.416 8.458 0.006 +ATOM 48 CA LYS A 26 20.628 0.462 8.536 0.021 +ATOM 49 CB LYS A 26 20.416 -1.503 10.117 0.031 +ATOM 50 CA ASN A 27 17.293 -0.224 7.006 0.023 +ATOM 51 CB ASN A 27 16.990 -1.349 8.192 0.006 +ATOM 52 CA THR A 28 17.386 3.077 4.977 0.007 +ATOM 53 CB THR A 28 18.276 4.176 5.118 0.002 +ATOM 54 CA THR A 29 14.910 3.193 2.092 0.002 +ATOM 55 CB THR A 29 13.563 3.572 2.379 0.007 +ATOM 56 CA ILE A 30 16.283 3.502 -1.318 0.002 +ATOM 57 CB ILE A 30 17.461 2.251 -1.836 0.003 +ATOM 58 CA PRO A 31 16.700 6.747 -3.495 0.016 +ATOM 59 CB PRO A 31 15.643 6.417 -4.295 0.007 +ATOM 60 CA THR A 32 19.072 8.231 -0.947 0.032 +ATOM 61 CB THR A 32 19.194 7.494 0.212 0.010 +ATOM 62 CA LYS A 33 21.653 11.076 -1.197 0.004 +ATOM 63 CB LYS A 33 22.434 12.701 -2.935 0.014 +ATOM 64 CA HIS A 34 23.501 11.467 2.071 0.034 +ATOM 65 CB HIS A 34 22.123 10.493 3.321 0.008 +ATOM 66 CA SER A 35 26.476 13.726 2.734 0.063 +ATOM 67 CB SER A 35 26.461 14.308 1.742 0.049 +ATOM 68 CA GLN A 36 29.483 14.399 5.003 0.104 +ATOM 69 CB GLN A 36 29.764 13.591 7.069 0.015 +ATOM 70 CA VAL A 37 32.356 16.729 5.985 0.058 +ATOM 71 CB VAL A 37 32.661 18.010 5.326 0.217 +ATOM 72 CA PHE A 38 35.662 15.032 6.945 0.051 +ATOM 73 CB PHE A 38 34.556 13.315 5.939 0.011 +ATOM 74 CA SER A 39 39.217 16.349 6.289 0.016 +ATOM 75 CB SER A 39 39.678 17.393 6.240 0.017 +ATOM 76 CA THR A 40 42.875 15.460 5.751 0.016 +ATOM 77 CB THR A 40 43.952 16.146 5.152 0.003 +ATOM 78 CA ALA A 41 44.677 13.973 8.766 0.461 +ATOM 79 CB ALA A 41 44.677 13.184 8.711 0.136 +ATOM 80 CA GLU A 42 47.947 15.888 8.471 0.433 +ATOM 81 CB GLU A 42 49.334 14.377 7.524 0.151 +ATOM 82 CA ASP A 43 50.135 18.709 7.166 0.006 +ATOM 83 CB ASP A 43 50.241 19.488 8.619 0.014 +ATOM 84 CA ASN A 44 50.498 18.698 3.365 0.022 +ATOM 85 CB ASN A 44 51.840 19.270 2.551 0.001 +ATOM 86 CA GLN A 45 48.594 15.407 3.076 0.044 +ATOM 87 CB GLN A 45 47.322 13.816 3.939 0.004 +ATOM 88 CA SER A 46 48.677 15.842 -0.686 0.104 +ATOM 89 CB SER A 46 49.229 15.614 -1.678 0.031 +ATOM 90 CA ALA A 47 46.078 13.231 -1.758 0.027 +ATOM 91 CB ALA A 47 46.445 13.191 -2.390 0.005 +ATOM 92 CA VAL A 48 45.264 9.529 -1.632 0.069 +ATOM 93 CB VAL A 48 44.500 10.229 -0.745 0.238 +ATOM 94 CA SER A 49 42.231 7.934 0.247 0.136 +ATOM 95 CB SER A 49 42.832 6.964 0.564 0.032 +ATOM 96 CA ILE A 50 38.877 6.091 0.549 0.149 +ATOM 97 CB ILE A 50 37.901 7.402 -0.231 0.008 +ATOM 98 CA HIS A 51 37.806 2.641 1.390 0.180 +ATOM 99 CB HIS A 51 38.298 1.008 2.584 0.065 +ATOM 100 CA VAL A 52 34.085 1.713 1.084 0.017 +ATOM 101 CB VAL A 52 33.101 2.433 0.372 0.043 +ATOM 102 CA LEU A 53 32.558 -0.481 3.737 0.033 +ATOM 103 CB LEU A 53 33.973 -0.888 5.008 0.001 +ATOM 104 CA GLN A 54 29.102 -2.018 4.018 0.030 +ATOM 105 CB GLN A 54 27.681 -3.509 3.138 0.013 +ATOM 106 CA GLY A 55 28.116 -2.091 7.727 0.026 +ATOM 107 CA GLU A 56 27.676 -2.744 11.417 0.032 +ATOM 108 CB GLU A 56 25.423 -2.389 11.219 0.002 +ATOM 109 CA ARG A 57 31.175 -2.907 12.934 0.020 +ATOM 110 CB ARG A 57 31.952 -5.535 14.226 0.001 +ATOM 111 CA LYS A 58 32.967 0.175 14.297 0.045 +ATOM 112 CB LYS A 58 30.994 0.584 15.914 0.020 +ATOM 113 CA ARG A 59 36.378 -1.433 13.551 0.024 +ATOM 114 CB ARG A 59 38.537 -2.852 15.143 0.004 +ATOM 115 CA ALA A 60 36.522 -0.704 9.811 0.003 +ATOM 116 CB ALA A 60 36.993 -0.232 9.510 0.002 +ATOM 117 CA ALA A 61 38.426 -3.905 9.200 0.004 +ATOM 118 CB ALA A 61 39.044 -3.941 9.603 0.004 +ATOM 119 CA ASP A 62 35.476 -5.791 10.640 0.001 +ATOM 120 CB ASP A 62 35.889 -5.943 12.294 0.004 +ATOM 121 CA ASN A 63 33.102 -4.572 7.909 0.004 +ATOM 122 CB ASN A 63 32.508 -3.230 8.763 0.009 +ATOM 123 CA LYS A 64 32.823 -5.558 4.233 0.001 +ATOM 124 CB LYS A 64 32.163 -6.943 2.182 0.005 +ATOM 125 CA SER A 65 35.106 -3.447 2.054 0.010 +ATOM 126 CB SER A 65 36.202 -3.452 1.715 0.002 +ATOM 127 CA LEU A 66 33.174 -2.650 -1.116 0.002 +ATOM 128 CB LEU A 66 31.279 -2.663 -0.557 0.007 +ATOM 129 CA GLY A 67 36.222 -0.976 -2.630 0.012 +ATOM 130 CA GLN A 68 38.835 1.763 -2.839 0.007 +ATOM 131 CB GLN A 68 40.619 1.686 -1.481 0.002 +ATOM 132 CA PHE A 69 39.284 5.333 -3.938 0.025 +ATOM 133 CB PHE A 69 37.557 6.619 -4.765 0.005 +ATOM 134 CA ASN A 70 41.774 8.089 -4.524 0.020 +ATOM 135 CB ASN A 70 43.176 7.382 -3.971 0.008 +ATOM 136 CA LEU A 71 41.045 11.782 -5.235 0.005 +ATOM 137 CB LEU A 71 40.159 13.402 -4.771 0.005 +ATOM 138 CA ASP A 72 44.327 13.640 -5.518 0.014 +ATOM 139 CB ASP A 72 45.270 13.138 -6.856 0.025 +ATOM 140 CA GLY A 73 45.751 17.083 -5.973 0.005 +ATOM 141 CA ILE A 74 45.068 18.813 -2.488 0.027 +ATOM 142 CB ILE A 74 46.020 18.539 -1.037 0.011 +ATOM 143 CA ASN A 75 46.756 22.121 -2.283 0.010 +ATOM 144 CB ASN A 75 46.211 22.882 -3.665 0.015 +ATOM 145 CA PRO A 76 49.184 22.404 0.668 0.005 +ATOM 146 CB PRO A 76 49.894 23.008 -0.337 0.006 +ATOM 147 CA ALA A 77 47.211 23.159 3.835 0.010 +ATOM 148 CB ALA A 77 46.504 23.192 3.649 0.015 +ATOM 149 CA PRO A 78 47.334 22.447 7.525 0.054 +ATOM 150 CB PRO A 78 47.141 23.774 7.613 0.021 +ATOM 151 CA ARG A 79 45.701 19.421 9.186 0.025 +ATOM 152 CB ARG A 79 45.628 17.711 11.674 0.006 +ATOM 153 CA GLY A 80 41.933 19.481 9.231 0.000 +ATOM 154 CA MET A 81 41.464 22.397 6.787 0.013 +ATOM 155 CB MET A 81 42.327 24.310 7.425 0.008 +ATOM 156 CA PRO A 82 40.657 20.930 3.495 0.062 +ATOM 157 CB PRO A 82 41.951 20.663 3.445 0.042 +ATOM 158 CA GLN A 83 36.839 19.915 3.300 0.020 +ATOM 159 CB GLN A 83 36.232 22.050 2.981 0.015 +ATOM 160 CA ILE A 84 36.418 17.793 0.253 0.038 +ATOM 161 CB ILE A 84 37.662 16.494 0.151 0.010 +ATOM 162 CA GLU A 85 32.923 16.742 -0.359 0.007 +ATOM 163 CB GLU A 85 30.866 17.563 -0.651 0.044 +ATOM 164 CA VAL A 86 30.701 13.629 0.231 0.035 +ATOM 165 CB VAL A 86 31.221 12.456 -0.355 0.004 +ATOM 166 CA THR A 87 27.650 11.846 -1.197 0.110 +ATOM 167 CB THR A 87 27.107 12.970 -2.011 0.130 +ATOM 168 CA PHE A 88 26.787 8.191 -0.747 0.090 +ATOM 169 CB PHE A 88 28.292 6.955 0.428 0.005 +ATOM 170 CA ASP A 89 24.139 8.117 -3.516 0.007 +ATOM 171 CB ASP A 89 23.478 8.936 -4.858 0.016 +ATOM 172 CA ILE A 90 21.945 5.100 -4.018 0.014 +ATOM 173 CB ILE A 90 22.077 3.888 -2.719 0.002 +ATOM 174 CA ASP A 91 19.680 5.262 -7.095 0.011 +ATOM 175 CB ASP A 91 20.429 4.656 -8.500 0.013 +ATOM 176 CA ALA A 92 16.401 3.457 -7.815 0.003 +ATOM 177 CB ALA A 92 15.861 3.718 -8.228 0.018 +ATOM 178 CA ASP A 93 18.275 0.706 -9.660 0.003 +ATOM 179 CB ASP A 93 18.387 1.068 -11.304 0.019 +ATOM 180 CA GLY A 94 20.085 -0.033 -6.391 0.003 +ATOM 181 CA ILE A 95 23.375 1.543 -7.603 0.005 +ATOM 182 CB ILE A 95 23.627 1.292 -9.328 0.001 +ATOM 183 CA LEU A 96 25.820 2.993 -5.038 0.029 +ATOM 184 CB LEU A 96 26.627 3.143 -3.274 0.005 +ATOM 185 CA HIS A 97 27.409 6.061 -6.499 0.055 +ATOM 186 CB HIS A 97 26.246 6.065 -8.245 0.010 +ATOM 187 CA VAL A 98 30.404 7.665 -4.535 0.006 +ATOM 188 CB VAL A 98 31.138 7.234 -3.425 0.019 +ATOM 189 CA SER A 99 32.058 11.004 -4.927 0.005 +ATOM 190 CB SER A 99 31.584 11.606 -5.713 0.005 +ATOM 191 CA ALA A 100 34.789 13.540 -4.198 0.019 +ATOM 192 CB ALA A 100 35.332 13.830 -4.685 0.030 +ATOM 193 CA LYS A 101 35.279 17.430 -3.996 0.001 +ATOM 194 CB LYS A 101 33.225 18.176 -5.257 0.001 +ATOM 195 CA ASP A 102 36.226 21.020 -4.599 0.011 +ATOM 196 CB ASP A 102 36.814 22.578 -5.021 0.014 +ATOM 197 CA LYS A 103 35.471 23.560 -1.828 0.078 +ATOM 198 CB LYS A 103 33.711 22.164 -0.635 0.023 +ATOM 199 CA ASN A 104 39.100 24.247 -3.113 0.055 +ATOM 200 CB ASN A 104 40.696 24.719 -2.971 0.016 +ATOM 201 CA SER A 105 40.382 22.887 -6.350 0.014 +ATOM 202 CB SER A 105 41.116 22.162 -6.960 0.073 +ATOM 203 CA GLY A 106 37.449 21.435 -8.320 0.005 +ATOM 204 CA LYS A 107 38.657 17.845 -8.231 0.004 +ATOM 205 CB LYS A 107 41.078 18.122 -8.871 0.005 +ATOM 206 CA GLU A 108 36.041 15.075 -8.361 0.039 +ATOM 207 CB GLU A 108 33.846 14.634 -8.339 0.004 +ATOM 208 CA GLN A 109 36.552 11.329 -8.017 0.067 +ATOM 209 CB GLN A 109 38.549 10.797 -8.908 0.015 +ATOM 210 CA LYS A 110 33.947 8.657 -8.732 0.014 +ATOM 211 CB LYS A 110 31.732 9.637 -9.406 0.007 +ATOM 212 CA ILE A 111 33.362 5.059 -7.551 0.002 +ATOM 213 CB ILE A 111 33.931 4.049 -6.203 0.004 +ATOM 214 CA THR A 112 30.298 3.086 -8.706 0.004 +ATOM 215 CB THR A 112 29.590 3.495 -9.837 0.005 +ATOM 216 CA ILE A 113 29.110 -0.147 -7.215 0.010 +ATOM 217 CB ILE A 113 29.823 0.071 -5.612 0.002 +ATOM 218 CA LYS A 114 26.593 -2.697 -8.622 0.012 +ATOM 219 CB LYS A 114 27.755 -4.458 -9.974 0.006 +ATOM 220 CA ALA A 115 23.621 -3.289 -6.358 0.014 +ATOM 221 CB ALA A 115 22.967 -3.147 -6.688 0.002 +ATOM 222 CA SER A 116 24.579 -6.983 -6.293 0.009 +ATOM 223 CB SER A 116 24.968 -7.455 -7.258 0.002 +ATOM 224 CA SER A 117 27.892 -6.114 -4.578 0.000 +ATOM 225 CB SER A 117 28.560 -5.428 -5.240 0.003 +ATOM 226 CA GLY A 118 28.282 -6.286 -0.815 0.012 +ATOM 227 CA LEU A 119 27.285 -9.002 1.616 0.060 +ATOM 228 CB LEU A 119 28.164 -8.773 3.287 0.004 +ATOM 229 CA ASN A 120 24.909 -11.837 0.679 0.535 +ATOM 230 CB ASN A 120 25.395 -13.452 0.971 0.033 +ATOM 231 CA GLU A 121 22.013 -11.906 3.022 0.426 +ATOM 232 CB GLU A 121 20.145 -12.940 2.162 0.178 +ATOM 233 CA ASP A 122 23.285 -14.849 5.027 0.080 +ATOM 234 CB ASP A 122 22.747 -16.429 4.652 0.003 +ATOM 235 CA GLU A 123 26.423 -12.721 5.498 0.202 +ATOM 236 CB GLU A 123 27.641 -12.980 3.677 0.044 +ATOM 237 CA ILE A 124 24.339 -9.597 6.236 0.348 +ATOM 238 CB ILE A 124 22.961 -9.305 5.131 0.022 +ATOM 239 CA GLN A 125 22.743 -11.377 9.107 0.332 +ATOM 240 CB GLN A 125 21.433 -13.252 8.905 0.157 +ATOM 241 CA LYS A 126 26.177 -12.469 10.299 0.087 +ATOM 242 CB LYS A 126 28.449 -13.516 10.196 0.013 +ATOM 243 CA MET A 127 26.750 -8.752 10.221 0.198 +ATOM 244 CB MET A 127 28.951 -9.028 10.039 0.080 +ATOM 245 CA VAL A 128 24.105 -8.214 12.715 0.034 +ATOM 246 CB VAL A 128 22.721 -7.936 12.350 0.040 +ATOM 247 CA ARG A 129 24.756 -11.499 14.446 0.041 +ATOM 248 CB ARG A 129 23.987 -14.041 13.071 0.014 +ATOM 249 CA ASP A 130 28.354 -10.426 15.174 0.075 +ATOM 250 CB ASP A 130 29.360 -11.451 14.335 0.005 +ATOM 251 CA ALA A 131 27.841 -6.700 15.626 0.412 +ATOM 252 CB ALA A 131 27.458 -6.208 15.200 0.083 +ATOM 253 CA GLU A 132 25.948 -7.120 18.743 0.470 +ATOM 254 CB GLU A 132 23.823 -8.002 18.491 0.176 +ATOM 255 CA ALA A 133 28.069 -10.041 19.884 0.070 +ATOM 256 CB ALA A 133 28.082 -10.676 19.512 0.030 +ATOM 257 CA ASN A 134 30.930 -7.501 20.010 0.214 +ATOM 258 CB ASN A 134 31.712 -8.554 18.971 0.022 +ATOM 259 CA ALA A 135 28.772 -4.446 20.792 0.340 +ATOM 260 CB ALA A 135 28.111 -4.434 21.152 0.040 +ATOM 261 CA GLU A 136 30.793 -3.432 23.765 0.274 +ATOM 262 CB GLU A 136 31.082 -4.985 25.452 0.157 +ATOM 263 CA ALA A 137 34.058 -4.380 22.126 0.019 +ATOM 264 CB ALA A 137 34.265 -5.063 21.927 0.060 +ATOM 265 CA ASP A 138 33.031 -1.755 19.550 0.032 +ATOM 266 CB ASP A 138 32.483 -2.735 18.300 0.002 +ATOM 267 CA ARG A 139 32.212 0.454 22.542 0.019 +ATOM 268 CB ARG A 139 30.299 1.739 24.494 0.002 +ATOM 269 CA LYS A 140 35.852 0.008 23.643 0.067 +ATOM 270 CB LYS A 140 36.081 -1.017 25.983 0.012 +ATOM 271 CA PHE A 141 37.471 0.061 20.167 0.445 +ATOM 272 CB PHE A 141 37.995 0.573 18.029 0.016 +ATOM 273 CA GLU A 142 36.105 3.465 19.478 0.302 +ATOM 274 CB GLU A 142 33.844 3.883 19.698 0.230 +ATOM 275 CA GLU A 143 36.578 4.502 23.061 0.061 +ATOM 276 CB GLU A 143 36.135 4.046 25.181 0.034 +ATOM 277 CA LEU A 144 40.344 4.255 22.423 0.016 +ATOM 278 CB LEU A 144 41.617 2.894 22.060 0.012 +ATOM 279 CA VAL A 145 39.873 5.890 19.017 0.012 +ATOM 280 CB VAL A 145 39.742 5.304 17.727 0.008 +ATOM 281 CA GLN A 146 38.407 9.141 20.360 0.074 +ATOM 282 CB GLN A 146 36.686 10.253 21.185 0.002 +ATOM 283 CA THR A 147 40.731 9.103 23.391 0.268 +ATOM 284 CB THR A 147 41.430 8.361 24.301 0.030 +ATOM 285 CA ARG A 148 43.922 9.275 21.488 0.388 +ATOM 286 CB ARG A 148 44.199 7.263 19.060 0.096 +ATOM 287 CA ASN A 149 42.435 10.906 18.442 0.049 +ATOM 288 CB ASN A 149 41.661 10.314 17.075 0.003 +ATOM 289 CA GLN A 150 42.010 13.768 20.915 0.021 +ATOM 290 CB GLN A 150 40.322 13.438 22.299 0.010 +ATOM 291 CA GLY A 151 45.694 13.565 21.820 0.023 +ATOM 292 CA ASP A 152 46.711 13.616 18.156 0.003 +ATOM 293 CB ASP A 152 46.921 13.138 16.558 0.002 +ATOM 294 CA HIS A 153 45.083 17.035 18.300 0.015 +ATOM 295 CB HIS A 153 43.810 18.626 18.673 0.004 +ATOM 296 CA LEU A 154 46.995 17.722 21.492 0.004 +ATOM 297 CB LEU A 154 46.662 17.615 23.427 0.002 +ATOM 298 CA LEU A 155 50.254 16.645 19.871 0.011 +ATOM 299 CB LEU A 155 51.520 15.241 19.445 0.009 +ATOM 300 CA HIS A 156 49.636 18.552 16.625 0.012 +ATOM 301 CB HIS A 156 49.259 18.675 14.582 0.008 +ATOM 302 CA SER A 157 48.342 21.642 18.384 0.028 +ATOM 303 CB SER A 157 47.239 21.723 18.670 0.003 +ATOM 304 CA THR A 158 51.056 21.545 21.007 0.124 +ATOM 305 CB THR A 158 51.479 22.069 22.245 0.049 +ATOM 306 CA ARG A 159 53.854 20.777 18.555 0.768 +ATOM 307 CB ARG A 159 54.960 18.008 18.233 0.004 +ATOM 308 CA LYS A 160 53.672 24.049 16.794 0.548 +ATOM 309 CB LYS A 160 51.226 24.538 16.072 0.303 +ATOM 310 CA GLN A 161 51.883 25.943 19.497 0.235 +ATOM 311 CB GLN A 161 49.955 25.802 20.508 0.010 +ATOM 312 CA VAL A 162 55.264 26.000 21.447 0.457 +ATOM 313 CB VAL A 162 56.048 24.907 21.529 0.055 +ATOM 314 CA GLU A 163 57.194 26.869 18.376 0.841 +ATOM 315 CB GLU A 163 56.899 26.524 16.085 0.220 +ATOM 316 CA GLU A 164 55.485 30.114 17.670 0.240 +ATOM 317 CB GLU A 164 53.206 30.288 17.269 0.195 +ATOM 318 CA ALA A 165 55.777 31.025 21.267 0.005 +ATOM 319 CB ALA A 165 55.580 30.496 21.761 0.008 +ATOM 320 CA GLY A 166 59.492 30.629 20.505 0.009 +ATOM 321 CA ASP A 167 61.391 32.918 22.813 0.004 +ATOM 322 CB ASP A 167 62.776 33.395 22.032 0.001 +ATOM 323 CA LYS A 168 58.066 33.736 24.486 0.012 +ATOM 324 CB LYS A 168 56.277 34.921 23.166 0.003 +ATOM 325 CA LEU A 169 58.240 30.331 26.290 0.002 +ATOM 326 CB LEU A 169 57.655 28.526 25.888 0.005 +ATOM 327 CA PRO A 170 60.340 29.729 29.362 0.009 +ATOM 328 CB PRO A 170 59.287 30.301 29.956 0.004 +ATOM 329 CA ALA A 171 63.127 27.159 29.071 0.017 +ATOM 330 CB ALA A 171 63.851 27.215 29.261 0.010 +ATOM 331 CA ASP A 172 61.868 25.328 32.111 0.008 +ATOM 332 CB ASP A 172 62.498 25.962 33.541 0.006 +ATOM 333 CA ASP A 173 58.434 25.232 30.469 0.000 +ATOM 334 CB ASP A 173 57.664 26.552 31.199 0.002 +ATOM 335 CA LYS A 174 59.935 24.261 27.090 0.002 +ATOM 336 CB LYS A 174 60.875 24.474 24.729 0.006 +ATOM 337 CA THR A 175 61.759 21.290 28.526 0.007 +ATOM 338 CB THR A 175 62.969 21.372 29.201 0.002 +ATOM 339 CA ALA A 176 58.806 19.747 30.336 0.011 +ATOM 340 CB ALA A 176 58.561 19.962 31.003 0.001 +ATOM 341 CA ILE A 177 56.569 19.940 27.202 0.034 +ATOM 342 CB ILE A 177 56.015 21.407 28.050 0.008 +ATOM 343 CA GLU A 178 59.252 18.631 24.866 0.026 +ATOM 344 CB GLU A 178 60.136 20.097 23.416 0.014 +ATOM 345 CA SER A 179 59.485 15.614 27.184 0.011 +ATOM 346 CB SER A 179 60.195 15.765 28.036 0.007 +ATOM 347 CA ALA A 180 55.730 15.405 27.510 0.003 +ATOM 348 CB ALA A 180 55.285 15.715 28.008 0.005 +ATOM 349 CA LEU A 181 55.218 15.646 23.776 0.003 +ATOM 350 CB LEU A 181 54.790 17.373 23.041 0.003 +ATOM 351 CA THR A 182 57.686 12.810 23.172 0.003 +ATOM 352 CB THR A 182 59.067 12.786 23.120 0.000 +ATOM 353 CA ALA A 183 55.918 10.621 25.678 0.007 +ATOM 354 CB ALA A 183 55.885 10.791 26.395 0.007 +ATOM 355 CA LEU A 184 52.574 11.389 24.075 0.006 +ATOM 356 CB LEU A 184 51.055 12.525 23.877 0.003 +ATOM 357 CA GLU A 185 53.988 10.556 20.639 0.003 +ATOM 358 CB GLU A 185 55.098 11.145 18.819 0.013 +ATOM 359 CA THR A 186 55.074 7.196 21.994 0.008 +ATOM 360 CB THR A 186 56.202 6.860 22.697 0.002 +ATOM 361 CA ALA A 187 51.800 6.634 23.812 0.016 +ATOM 362 CB ALA A 187 51.501 7.010 24.404 0.038 +ATOM 363 CA LEU A 188 49.924 7.331 20.595 0.010 +ATOM 364 CB LEU A 188 49.330 9.134 20.389 0.005 +ATOM 365 CA LYS A 189 51.886 4.535 18.940 0.008 +ATOM 366 CB LYS A 189 53.998 5.376 17.887 0.000 +ATOM 367 CA GLY A 190 50.190 1.859 21.066 0.001 +ATOM 368 CA GLU A 191 46.908 0.549 22.386 0.026 +ATOM 369 CB GLU A 191 46.423 -0.401 20.386 0.009 +ATOM 370 CA ASP A 192 46.607 1.553 26.055 0.054 +ATOM 371 CB ASP A 192 47.403 1.331 27.543 0.006 +ATOM 372 CA LYS A 193 43.864 4.162 26.452 0.014 +ATOM 373 CB LYS A 193 41.481 4.628 26.986 0.023 +ATOM 374 CA ALA A 194 45.025 4.863 30.009 0.004 +ATOM 375 CB ALA A 194 45.017 4.357 30.526 0.001 +ATOM 376 CA ALA A 195 48.597 5.358 28.849 0.008 +ATOM 377 CB ALA A 195 49.027 4.884 28.474 0.003 +ATOM 378 CA ILE A 196 47.407 7.823 26.225 0.037 +ATOM 379 CB ILE A 196 46.953 7.044 24.722 0.008 +ATOM 380 CA GLU A 197 45.191 9.413 28.852 0.068 +ATOM 381 CB GLU A 197 43.177 8.539 29.198 0.009 +ATOM 382 CA ALA A 198 48.024 9.389 31.379 0.044 +ATOM 383 CB ALA A 198 48.580 8.956 31.543 0.005 +ATOM 384 CA LYS A 199 50.480 11.389 29.426 0.052 +ATOM 385 CB LYS A 199 52.213 9.761 28.531 0.037 +ATOM 386 CA MET A 200 47.757 13.702 27.864 0.008 +ATOM 387 CB MET A 200 46.080 13.232 26.590 0.011 +ATOM 388 CA GLN A 201 47.352 14.652 31.567 0.038 +ATOM 389 CB GLN A 201 46.719 13.736 33.480 0.007 +ATOM 390 CA GLU A 202 51.146 14.959 31.734 0.003 +ATOM 391 CB GLU A 202 53.277 14.264 31.696 0.000 +ATOM 392 CA LEU A 203 51.042 17.513 28.939 0.012 +ATOM 393 CB LEU A 203 50.955 17.114 27.030 0.000 +ATOM 394 CA ALA A 204 48.162 19.292 30.571 0.009 +ATOM 395 CB ALA A 204 47.477 18.990 30.689 0.010 +ATOM 396 CA GLN A 205 50.034 19.276 33.885 0.020 +ATOM 397 CB GLN A 205 49.486 17.615 35.216 0.011 +ATOM 398 CA VAL A 206 52.925 21.175 32.301 0.011 +ATOM 399 CB VAL A 206 53.837 20.153 32.079 0.006 +ATOM 400 CA SER A 207 51.507 23.322 29.536 0.015 +ATOM 401 CB SER A 207 51.452 22.670 28.645 0.003 +ATOM 402 CA GLN A 208 50.145 26.062 31.874 0.012 +ATOM 403 CB GLN A 208 49.160 26.463 33.816 0.004 +ATOM 404 CA LYS A 209 52.399 28.827 30.540 0.005 +ATOM 405 CB LYS A 209 53.844 30.917 30.576 0.003 +ATOM 406 CA LEU A 210 52.174 27.794 26.917 0.013 +ATOM 407 CB LEU A 210 52.101 27.092 25.111 0.030 +ATOM 408 CA MET A 211 48.423 28.036 26.980 0.059 +ATOM 409 CB MET A 211 47.877 25.962 26.690 0.019 +ATOM 410 CA GLU A 212 48.787 31.475 28.519 0.034 +ATOM 411 CB GLU A 212 50.062 32.836 29.719 0.009 +ATOM 412 CA ILE A 213 50.984 32.524 25.648 0.001 +ATOM 413 CB ILE A 213 52.698 32.402 25.897 0.016 +ATOM 414 CA ALA A 214 49.070 30.613 22.998 0.006 +ATOM 415 CB ALA A 214 49.027 29.885 22.909 0.012 +ATOM 416 CA GLN A 215 45.819 32.181 24.197 0.003 +ATOM 417 CB GLN A 215 44.478 33.196 25.674 0.003 +TER +ATOM 418 CA ASN B 1 35.704 17.412 11.974 0.004 +ATOM 419 CB ASN B 1 35.719 18.972 12.520 0.003 +ATOM 420 CA ARG B 2 36.553 13.789 11.087 0.009 +ATOM 421 CB ARG B 2 35.631 11.614 12.965 0.000 +ATOM 422 CA LEU B 3 39.841 13.143 9.327 0.033 +ATOM 423 CB LEU B 3 40.918 14.380 10.353 0.013 +ATOM 424 CA LEU B 4 40.171 9.810 7.428 0.057 +ATOM 425 CB LEU B 4 38.556 9.647 8.509 0.060 +ATOM 426 CA LEU B 5 43.669 9.131 5.977 0.046 +ATOM 427 CB LEU B 5 44.563 8.025 7.323 0.015 +ATOM 428 CA THR B 6 46.089 8.761 3.095 0.024 +ATOM 429 CB THR B 6 46.989 9.645 2.518 0.030 +ATOM 430 CA GLY B 7 46.980 5.567 1.326 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.60 ENERGY -1.10635E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.020 +ATOM 2 CB VAL A 1 2.584 0.451 -0.254 0.016 +ATOM 3 CA LEU A 2 3.446 -3.849 0.000 0.133 +ATOM 4 CB LEU A 2 2.760 -5.484 -0.893 0.003 +ATOM 5 CA LEU A 3 7.207 -3.737 0.614 0.299 +ATOM 6 CB LEU A 3 7.794 -4.547 -0.825 0.079 +ATOM 7 CA LEU A 4 10.089 -1.257 0.464 0.003 +ATOM 8 CB LEU A 4 9.695 -0.025 1.930 0.014 +ATOM 9 CA ASP A 5 13.509 -1.346 -1.143 0.004 +ATOM 10 CB ASP A 5 13.284 -1.121 -2.838 0.007 +ATOM 11 CA VAL A 6 15.870 -0.898 1.803 0.002 +ATOM 12 CB VAL A 6 15.042 -1.332 2.860 0.006 +ATOM 13 CA THR A 7 19.583 -1.071 2.614 0.000 +ATOM 14 CB THR A 7 20.302 0.136 2.772 0.003 +ATOM 15 CA PRO A 8 20.161 -4.100 4.826 0.017 +ATOM 16 CB PRO A 8 20.674 -4.469 3.622 0.002 +ATOM 17 CA LEU A 9 23.411 -2.866 6.274 0.001 +ATOM 18 CB LEU A 9 24.462 -4.468 6.603 0.001 +ATOM 19 CA SER A 10 25.067 0.507 6.937 0.020 +ATOM 20 CB SER A 10 25.043 0.720 8.015 0.014 +ATOM 21 CA LEU A 11 27.018 2.193 4.174 0.026 +ATOM 22 CB LEU A 11 26.207 1.570 2.621 0.017 +ATOM 23 CA GLY A 12 30.510 3.526 4.985 0.003 +ATOM 24 CA ILE A 13 33.936 5.208 5.079 0.142 +ATOM 25 CB ILE A 13 33.348 6.622 5.945 0.022 +ATOM 26 CA GLU A 14 37.127 4.882 7.166 0.242 +ATOM 27 CB GLU A 14 38.823 3.477 7.295 0.174 +ATOM 28 CA THR A 15 38.864 6.233 10.365 0.130 +ATOM 29 CB THR A 15 38.355 6.677 11.442 0.200 +ATOM 30 CA MET A 16 42.160 7.656 11.355 0.005 +ATOM 31 CB MET A 16 42.640 9.721 12.129 0.014 +ATOM 32 CA GLY A 17 42.912 4.688 13.518 0.002 +ATOM 33 CA GLY A 18 40.323 2.381 11.839 0.015 +ATOM 34 CA VAL A 19 36.604 3.041 12.568 0.059 +ATOM 35 CB VAL A 19 36.026 3.942 13.466 0.005 +ATOM 36 CA MET A 20 33.980 2.998 9.765 0.073 +ATOM 37 CB MET A 20 32.094 2.142 8.998 0.026 +ATOM 38 CA THR A 21 31.711 6.064 10.564 0.030 +ATOM 39 CB THR A 21 30.658 6.901 10.882 0.237 +ATOM 40 CA THR A 22 28.517 5.674 8.517 0.057 +ATOM 41 CB THR A 22 27.473 5.050 9.126 0.014 +ATOM 42 CA LEU A 23 27.000 7.831 5.764 0.003 +ATOM 43 CB LEU A 23 28.518 8.710 4.930 0.003 +ATOM 44 CA ILE A 24 24.055 5.518 5.172 0.010 +ATOM 45 CB ILE A 24 23.504 5.742 3.457 0.007 +ATOM 46 CA ALA A 25 22.184 3.820 8.058 0.024 +ATOM 47 CB ALA A 25 21.908 4.326 8.503 0.008 +ATOM 48 CA LYS A 26 20.636 0.383 8.542 0.030 +ATOM 49 CB LYS A 26 20.423 -1.628 10.122 0.031 +ATOM 50 CA ASN A 27 17.291 -0.306 6.992 0.028 +ATOM 51 CB ASN A 27 16.996 -1.450 8.185 0.005 +ATOM 52 CA THR A 28 17.390 3.021 5.006 0.005 +ATOM 53 CB THR A 28 18.285 4.110 5.171 0.004 +ATOM 54 CA THR A 29 14.915 3.158 2.138 0.009 +ATOM 55 CB THR A 29 13.579 3.532 2.422 0.007 +ATOM 56 CA ILE A 30 16.304 3.512 -1.289 0.003 +ATOM 57 CB ILE A 30 17.470 2.262 -1.807 0.007 +ATOM 58 CA PRO A 31 16.692 6.761 -3.412 0.024 +ATOM 59 CB PRO A 31 15.656 6.447 -4.217 0.009 +ATOM 60 CA THR A 32 19.079 8.222 -0.851 0.024 +ATOM 61 CB THR A 32 19.200 7.475 0.286 0.007 +ATOM 62 CA LYS A 33 21.650 11.050 -1.078 0.007 +ATOM 63 CB LYS A 33 22.445 12.722 -2.813 0.013 +ATOM 64 CA HIS A 34 23.527 11.444 2.190 0.039 +ATOM 65 CB HIS A 34 22.129 10.440 3.437 0.008 +ATOM 66 CA SER A 35 26.499 13.695 2.887 0.056 +ATOM 67 CB SER A 35 26.472 14.272 1.911 0.043 +ATOM 68 CA GLN A 36 29.494 14.372 5.138 0.095 +ATOM 69 CB GLN A 36 29.773 13.509 7.221 0.013 +ATOM 70 CA VAL A 37 32.381 16.634 6.112 0.069 +ATOM 71 CB VAL A 37 32.659 17.902 5.524 0.192 +ATOM 72 CA PHE A 38 35.674 14.989 7.101 0.041 +ATOM 73 CB PHE A 38 34.557 13.240 6.071 0.009 +ATOM 74 CA SER A 39 39.231 16.273 6.470 0.016 +ATOM 75 CB SER A 39 39.681 17.306 6.419 0.015 +ATOM 76 CA THR A 40 42.889 15.378 5.917 0.014 +ATOM 77 CB THR A 40 43.962 16.079 5.322 0.002 +ATOM 78 CA ALA A 41 44.702 13.896 8.910 0.402 +ATOM 79 CB ALA A 41 44.684 13.122 8.840 0.153 +ATOM 80 CA GLU A 42 48.029 15.691 8.573 0.396 +ATOM 81 CB GLU A 42 49.318 14.312 7.687 0.119 +ATOM 82 CA ASP A 43 50.118 18.622 7.352 0.004 +ATOM 83 CB ASP A 43 50.246 19.394 8.827 0.014 +ATOM 84 CA ASN A 44 50.520 18.659 3.564 0.018 +ATOM 85 CB ASN A 44 51.849 19.232 2.751 0.002 +ATOM 86 CA GLN A 45 48.601 15.377 3.213 0.047 +ATOM 87 CB GLN A 45 47.326 13.763 4.079 0.004 +ATOM 88 CA SER A 46 48.674 15.795 -0.534 0.083 +ATOM 89 CB SER A 46 49.223 15.613 -1.509 0.026 +ATOM 90 CA ALA A 47 46.109 13.214 -1.605 0.018 +ATOM 91 CB ALA A 47 46.450 13.198 -2.257 0.004 +ATOM 92 CA VAL A 48 45.269 9.529 -1.546 0.054 +ATOM 93 CB VAL A 48 44.475 10.244 -0.608 0.243 +ATOM 94 CA SER A 49 42.268 7.928 0.305 0.197 +ATOM 95 CB SER A 49 42.852 6.933 0.643 0.025 +ATOM 96 CA ILE A 50 38.909 6.117 0.611 0.153 +ATOM 97 CB ILE A 50 37.918 7.395 -0.146 0.012 +ATOM 98 CA HIS A 51 37.784 2.634 1.385 0.149 +ATOM 99 CB HIS A 51 38.308 0.946 2.614 0.075 +ATOM 100 CA VAL A 52 34.079 1.715 1.097 0.018 +ATOM 101 CB VAL A 52 33.121 2.409 0.417 0.033 +ATOM 102 CA LEU A 53 32.573 -0.535 3.740 0.031 +ATOM 103 CB LEU A 53 33.983 -0.950 5.008 0.001 +ATOM 104 CA GLN A 54 29.119 -2.049 4.032 0.021 +ATOM 105 CB GLN A 54 27.682 -3.559 3.115 0.013 +ATOM 106 CA GLY A 55 28.134 -2.197 7.713 0.027 +ATOM 107 CA GLU A 56 27.690 -2.874 11.376 0.021 +ATOM 108 CB GLU A 56 25.435 -2.510 11.200 0.002 +ATOM 109 CA ARG A 57 31.180 -3.041 12.900 0.017 +ATOM 110 CB ARG A 57 31.962 -5.690 14.178 0.000 +ATOM 111 CA LYS A 58 32.954 0.018 14.326 0.040 +ATOM 112 CB LYS A 58 31.014 0.407 15.921 0.021 +ATOM 113 CA ARG A 59 36.372 -1.564 13.537 0.021 +ATOM 114 CB ARG A 59 38.548 -3.017 15.126 0.003 +ATOM 115 CA ALA A 60 36.523 -0.815 9.803 0.003 +ATOM 116 CB ALA A 60 37.003 -0.336 9.511 0.003 +ATOM 117 CA ALA A 61 38.447 -4.015 9.168 0.003 +ATOM 118 CB ALA A 61 39.057 -4.045 9.572 0.004 +ATOM 119 CA ASP A 62 35.479 -5.913 10.588 0.002 +ATOM 120 CB ASP A 62 35.895 -6.076 12.246 0.003 +ATOM 121 CA ASN A 63 33.112 -4.663 7.868 0.002 +ATOM 122 CB ASN A 63 32.522 -3.322 8.741 0.008 +ATOM 123 CA LYS A 64 32.830 -5.623 4.182 0.001 +ATOM 124 CB LYS A 64 32.169 -6.975 2.126 0.005 +ATOM 125 CA SER A 65 35.117 -3.469 2.023 0.005 +ATOM 126 CB SER A 65 36.208 -3.481 1.686 0.001 +ATOM 127 CA LEU A 66 33.192 -2.653 -1.137 0.001 +ATOM 128 CB LEU A 66 31.296 -2.669 -0.579 0.008 +ATOM 129 CA GLY A 67 36.224 -0.961 -2.623 0.008 +ATOM 130 CA GLN A 68 38.832 1.773 -2.829 0.009 +ATOM 131 CB GLN A 68 40.631 1.689 -1.455 0.002 +ATOM 132 CA PHE A 69 39.308 5.345 -3.865 0.010 +ATOM 133 CB PHE A 69 37.565 6.657 -4.687 0.005 +ATOM 134 CA ASN A 70 41.770 8.109 -4.439 0.014 +ATOM 135 CB ASN A 70 43.181 7.400 -3.890 0.005 +ATOM 136 CA LEU A 71 41.046 11.815 -5.115 0.003 +ATOM 137 CB LEU A 71 40.162 13.439 -4.631 0.005 +ATOM 138 CA ASP A 72 44.335 13.686 -5.366 0.035 +ATOM 139 CB ASP A 72 45.282 13.187 -6.734 0.024 +ATOM 140 CA GLY A 73 45.765 17.148 -5.793 0.003 +ATOM 141 CA ILE A 74 45.077 18.809 -2.290 0.013 +ATOM 142 CB ILE A 74 46.020 18.533 -0.854 0.016 +ATOM 143 CA ASN A 75 46.779 22.138 -2.041 0.018 +ATOM 144 CB ASN A 75 46.218 22.910 -3.442 0.014 +ATOM 145 CA PRO A 76 49.185 22.386 0.898 0.004 +ATOM 146 CB PRO A 76 49.899 22.993 -0.097 0.007 +ATOM 147 CA ALA A 77 47.216 23.099 4.068 0.007 +ATOM 148 CB ALA A 77 46.523 23.144 3.887 0.009 +ATOM 149 CA PRO A 78 47.337 22.381 7.754 0.036 +ATOM 150 CB PRO A 78 47.150 23.670 7.851 0.019 +ATOM 151 CA ARG A 79 45.712 19.329 9.361 0.029 +ATOM 152 CB ARG A 79 45.640 17.577 11.859 0.005 +ATOM 153 CA GLY A 80 41.941 19.384 9.427 0.004 +ATOM 154 CA MET A 81 41.473 22.309 7.022 0.008 +ATOM 155 CB MET A 81 42.335 24.215 7.669 0.005 +ATOM 156 CA PRO A 82 40.674 20.874 3.709 0.035 +ATOM 157 CB PRO A 82 41.939 20.619 3.654 0.050 +ATOM 158 CA GLN A 83 36.881 19.869 3.517 0.071 +ATOM 159 CB GLN A 83 36.244 22.019 3.203 0.021 +ATOM 160 CA ILE A 84 36.433 17.772 0.435 0.046 +ATOM 161 CB ILE A 84 37.677 16.476 0.327 0.011 +ATOM 162 CA GLU A 85 32.936 16.701 -0.168 0.013 +ATOM 163 CB GLU A 85 30.853 17.557 -0.468 0.057 +ATOM 164 CA VAL A 86 30.696 13.626 0.350 0.056 +ATOM 165 CB VAL A 86 31.230 12.442 -0.230 0.003 +ATOM 166 CA THR A 87 27.671 11.862 -1.080 0.120 +ATOM 167 CB THR A 87 27.132 12.949 -1.859 0.130 +ATOM 168 CA PHE A 88 26.783 8.232 -0.674 0.074 +ATOM 169 CB PHE A 88 28.306 6.940 0.506 0.003 +ATOM 170 CA ASP A 89 24.138 8.137 -3.440 0.006 +ATOM 171 CB ASP A 89 23.489 8.963 -4.753 0.014 +ATOM 172 CA ILE A 90 21.959 5.114 -3.958 0.012 +ATOM 173 CB ILE A 90 22.090 3.900 -2.675 0.001 +ATOM 174 CA ASP A 91 19.682 5.328 -7.017 0.009 +ATOM 175 CB ASP A 91 20.443 4.728 -8.457 0.010 +ATOM 176 CA ALA A 92 16.412 3.518 -7.775 0.003 +ATOM 177 CB ALA A 92 15.865 3.785 -8.197 0.018 +ATOM 178 CA ASP A 93 18.280 0.780 -9.641 0.004 +ATOM 179 CB ASP A 93 18.395 1.167 -11.300 0.017 +ATOM 180 CA GLY A 94 20.103 0.021 -6.379 0.004 +ATOM 181 CA ILE A 95 23.379 1.610 -7.580 0.010 +ATOM 182 CB ILE A 95 23.633 1.371 -9.308 0.001 +ATOM 183 CA LEU A 96 25.821 3.014 -5.007 0.037 +ATOM 184 CB LEU A 96 26.637 3.155 -3.237 0.006 +ATOM 185 CA HIS A 97 27.450 6.122 -6.399 0.041 +ATOM 186 CB HIS A 97 26.257 6.141 -8.184 0.012 +ATOM 187 CA VAL A 98 30.411 7.694 -4.454 0.005 +ATOM 188 CB VAL A 98 31.138 7.250 -3.358 0.026 +ATOM 189 CA SER A 99 32.067 11.047 -4.822 0.013 +ATOM 190 CB SER A 99 31.590 11.655 -5.591 0.009 +ATOM 191 CA ALA A 100 34.807 13.564 -4.059 0.016 +ATOM 192 CB ALA A 100 35.335 13.848 -4.536 0.025 +ATOM 193 CA LYS A 101 35.289 17.436 -3.823 0.002 +ATOM 194 CB LYS A 101 33.234 18.214 -5.070 0.000 +ATOM 195 CA ASP A 102 36.232 21.068 -4.383 0.003 +ATOM 196 CB ASP A 102 36.818 22.603 -4.790 0.011 +ATOM 197 CA LYS A 103 35.476 23.543 -1.577 0.066 +ATOM 198 CB LYS A 103 33.729 22.165 -0.420 0.028 +ATOM 199 CA ASN A 104 39.066 24.258 -2.880 0.061 +ATOM 200 CB ASN A 104 40.712 24.739 -2.724 0.008 +ATOM 201 CA SER A 105 40.396 22.917 -6.122 0.024 +ATOM 202 CB SER A 105 41.108 22.228 -6.719 0.062 +ATOM 203 CA GLY A 106 37.479 21.516 -8.101 0.005 +ATOM 204 CA LYS A 107 38.654 17.909 -8.044 0.004 +ATOM 205 CB LYS A 107 41.091 18.193 -8.680 0.005 +ATOM 206 CA GLU A 108 36.059 15.134 -8.213 0.041 +ATOM 207 CB GLU A 108 33.858 14.698 -8.192 0.004 +ATOM 208 CA GLN A 109 36.582 11.405 -7.918 0.059 +ATOM 209 CB GLN A 109 38.547 10.876 -8.793 0.012 +ATOM 210 CA LYS A 110 33.984 8.728 -8.629 0.011 +ATOM 211 CB LYS A 110 31.734 9.720 -9.301 0.007 +ATOM 212 CA ILE A 111 33.361 5.114 -7.493 0.004 +ATOM 213 CB ILE A 111 33.936 4.095 -6.161 0.003 +ATOM 214 CA THR A 112 30.310 3.169 -8.674 0.002 +ATOM 215 CB THR A 112 29.601 3.586 -9.797 0.007 +ATOM 216 CA ILE A 113 29.123 -0.092 -7.201 0.009 +ATOM 217 CB ILE A 113 29.834 0.113 -5.601 0.002 +ATOM 218 CA LYS A 114 26.598 -2.605 -8.640 0.009 +ATOM 219 CB LYS A 114 27.766 -4.371 -10.018 0.006 +ATOM 220 CA ALA A 115 23.619 -3.247 -6.377 0.015 +ATOM 221 CB ALA A 115 22.974 -3.097 -6.715 0.003 +ATOM 222 CA SER A 116 24.589 -6.932 -6.339 0.006 +ATOM 223 CB SER A 116 24.974 -7.395 -7.321 0.002 +ATOM 224 CA SER A 117 27.902 -6.085 -4.629 0.001 +ATOM 225 CB SER A 117 28.568 -5.394 -5.283 0.003 +ATOM 226 CA GLY A 118 28.288 -6.286 -0.876 0.007 +ATOM 227 CA LEU A 119 27.314 -9.026 1.540 0.033 +ATOM 228 CB LEU A 119 28.179 -8.818 3.209 0.004 +ATOM 229 CA ASN A 120 24.882 -11.837 0.594 0.461 +ATOM 230 CB ASN A 120 25.395 -13.477 0.859 0.022 +ATOM 231 CA GLU A 121 21.937 -12.023 2.837 0.366 +ATOM 232 CB GLU A 121 20.191 -12.960 2.051 0.138 +ATOM 233 CA ASP A 122 23.288 -14.886 4.890 0.083 +ATOM 234 CB ASP A 122 22.752 -16.488 4.498 0.001 +ATOM 235 CA GLU A 123 26.453 -12.776 5.418 0.162 +ATOM 236 CB GLU A 123 27.669 -13.031 3.549 0.037 +ATOM 237 CA ILE A 124 24.329 -9.686 6.195 0.325 +ATOM 238 CB ILE A 124 22.971 -9.373 5.059 0.016 +ATOM 239 CA GLN A 125 22.705 -11.559 8.934 0.324 +ATOM 240 CB GLN A 125 21.463 -13.322 8.771 0.128 +ATOM 241 CA LYS A 126 26.153 -12.561 10.191 0.068 +ATOM 242 CB LYS A 126 28.468 -13.629 10.074 0.010 +ATOM 243 CA MET A 127 26.820 -8.852 10.166 0.167 +ATOM 244 CB MET A 127 28.937 -9.130 9.962 0.048 +ATOM 245 CA VAL A 128 24.136 -8.356 12.597 0.007 +ATOM 246 CB VAL A 128 22.737 -8.065 12.264 0.019 +ATOM 247 CA ARG A 129 24.759 -11.644 14.364 0.040 +ATOM 248 CB ARG A 129 23.991 -14.191 12.944 0.010 +ATOM 249 CA ASP A 130 28.367 -10.572 15.082 0.045 +ATOM 250 CB ASP A 130 29.372 -11.611 14.226 0.006 +ATOM 251 CA ALA A 131 27.840 -6.858 15.603 0.362 +ATOM 252 CB ALA A 131 27.476 -6.389 15.163 0.065 +ATOM 253 CA GLU A 132 25.859 -7.390 18.644 0.399 +ATOM 254 CB GLU A 132 23.871 -8.189 18.420 0.133 +ATOM 255 CA ALA A 133 28.066 -10.230 19.772 0.071 +ATOM 256 CB ALA A 133 28.086 -10.865 19.411 0.029 +ATOM 257 CA ASN A 134 30.942 -7.677 19.962 0.146 +ATOM 258 CB ASN A 134 31.733 -8.755 18.885 0.017 +ATOM 259 CA ALA A 135 28.802 -4.630 20.779 0.306 +ATOM 260 CB ALA A 135 28.134 -4.651 21.100 0.044 +ATOM 261 CA GLU A 136 30.798 -3.788 23.796 0.234 +ATOM 262 CB GLU A 136 31.087 -5.236 25.374 0.121 +ATOM 263 CA ALA A 137 34.069 -4.585 22.086 0.022 +ATOM 264 CB ALA A 137 34.264 -5.271 21.888 0.056 +ATOM 265 CA ASP A 138 33.033 -1.968 19.519 0.024 +ATOM 266 CB ASP A 138 32.491 -2.926 18.275 0.002 +ATOM 267 CA ARG A 139 32.232 0.218 22.541 0.015 +ATOM 268 CB ARG A 139 30.307 1.489 24.517 0.002 +ATOM 269 CA LYS A 140 35.870 -0.254 23.658 0.062 +ATOM 270 CB LYS A 140 36.093 -1.290 25.969 0.010 +ATOM 271 CA PHE A 141 37.463 -0.100 20.199 0.413 +ATOM 272 CB PHE A 141 38.000 0.392 18.045 0.010 +ATOM 273 CA GLU A 142 36.000 3.217 19.513 0.257 +ATOM 274 CB GLU A 142 33.893 3.654 19.734 0.188 +ATOM 275 CA GLU A 143 36.599 4.281 23.095 0.055 +ATOM 276 CB GLU A 143 36.142 3.783 25.245 0.034 +ATOM 277 CA LEU A 144 40.377 4.030 22.475 0.007 +ATOM 278 CB LEU A 144 41.634 2.670 22.095 0.009 +ATOM 279 CA VAL A 145 39.875 5.678 19.086 0.013 +ATOM 280 CB VAL A 145 39.755 5.114 17.792 0.007 +ATOM 281 CA GLN A 146 38.421 8.916 20.455 0.049 +ATOM 282 CB GLN A 146 36.692 10.028 21.293 0.002 +ATOM 283 CA THR A 147 40.774 8.893 23.468 0.272 +ATOM 284 CB THR A 147 41.454 8.108 24.391 0.019 +ATOM 285 CA ARG A 148 43.911 8.950 21.525 0.367 +ATOM 286 CB ARG A 148 44.201 7.072 19.165 0.084 +ATOM 287 CA ASN A 149 42.435 10.724 18.532 0.049 +ATOM 288 CB ASN A 149 41.670 10.138 17.181 0.004 +ATOM 289 CA GLN A 150 42.031 13.562 21.045 0.022 +ATOM 290 CB GLN A 150 40.323 13.206 22.442 0.009 +ATOM 291 CA GLY A 151 45.720 13.317 21.970 0.023 +ATOM 292 CA ASP A 152 46.712 13.418 18.304 0.002 +ATOM 293 CB ASP A 152 46.931 12.958 16.690 0.002 +ATOM 294 CA HIS A 153 45.098 16.838 18.460 0.015 +ATOM 295 CB HIS A 153 43.815 18.433 18.859 0.005 +ATOM 296 CA LEU A 154 47.005 17.498 21.662 0.002 +ATOM 297 CB LEU A 154 46.674 17.369 23.603 0.003 +ATOM 298 CA LEU A 155 50.265 16.423 20.049 0.012 +ATOM 299 CB LEU A 155 51.522 15.030 19.605 0.008 +ATOM 300 CA HIS A 156 49.647 18.371 16.820 0.013 +ATOM 301 CB HIS A 156 49.265 18.515 14.765 0.007 +ATOM 302 CA SER A 157 48.357 21.449 18.618 0.023 +ATOM 303 CB SER A 157 47.245 21.523 18.894 0.003 +ATOM 304 CA THR A 158 51.055 21.326 21.242 0.101 +ATOM 305 CB THR A 158 51.481 21.824 22.451 0.043 +ATOM 306 CA ARG A 159 53.862 20.639 18.774 0.702 +ATOM 307 CB ARG A 159 54.974 17.811 18.417 0.005 +ATOM 308 CA LYS A 160 53.535 23.852 16.950 0.397 +ATOM 309 CB LYS A 160 51.285 24.350 16.325 0.248 +ATOM 310 CA GLN A 161 51.913 25.745 19.790 0.188 +ATOM 311 CB GLN A 161 49.964 25.588 20.779 0.014 +ATOM 312 CA VAL A 162 55.327 25.817 21.665 0.455 +ATOM 313 CB VAL A 162 56.077 24.684 21.777 0.032 +ATOM 314 CA GLU A 163 57.135 26.662 18.559 0.783 +ATOM 315 CB GLU A 163 56.908 26.357 16.398 0.186 +ATOM 316 CA GLU A 164 55.404 29.890 17.983 0.228 +ATOM 317 CB GLU A 164 53.255 30.094 17.581 0.156 +ATOM 318 CA ALA A 165 55.787 30.800 21.587 0.006 +ATOM 319 CB ALA A 165 55.596 30.271 22.073 0.014 +ATOM 320 CA GLY A 166 59.514 30.409 20.804 0.007 +ATOM 321 CA ASP A 167 61.394 32.682 23.137 0.008 +ATOM 322 CB ASP A 167 62.788 33.163 22.365 0.002 +ATOM 323 CA LYS A 168 58.090 33.477 24.842 0.009 +ATOM 324 CB LYS A 168 56.284 34.681 23.515 0.001 +ATOM 325 CA LEU A 169 58.249 30.053 26.588 0.002 +ATOM 326 CB LEU A 169 57.663 28.264 26.175 0.006 +ATOM 327 CA PRO A 170 60.345 29.428 29.660 0.006 +ATOM 328 CB PRO A 170 59.291 29.990 30.263 0.005 +ATOM 329 CA ALA A 171 63.136 26.863 29.329 0.020 +ATOM 330 CB ALA A 171 63.858 26.914 29.525 0.014 +ATOM 331 CA ASP A 172 61.872 24.983 32.355 0.011 +ATOM 332 CB ASP A 172 62.511 25.615 33.809 0.005 +ATOM 333 CA ASP A 173 58.439 24.915 30.729 0.000 +ATOM 334 CB ASP A 173 57.672 26.226 31.467 0.002 +ATOM 335 CA LYS A 174 59.945 23.983 27.328 0.001 +ATOM 336 CB LYS A 174 60.887 24.219 24.970 0.004 +ATOM 337 CA THR A 175 61.769 20.992 28.740 0.007 +ATOM 338 CB THR A 175 62.977 21.066 29.417 0.002 +ATOM 339 CA ALA A 176 58.828 19.428 30.535 0.008 +ATOM 340 CB ALA A 176 58.571 19.643 31.201 0.003 +ATOM 341 CA ILE A 177 56.578 19.676 27.410 0.038 +ATOM 342 CB ILE A 177 56.031 21.113 28.262 0.007 +ATOM 343 CA GLU A 178 59.247 18.376 25.075 0.020 +ATOM 344 CB GLU A 178 60.143 19.862 23.615 0.010 +ATOM 345 CA SER A 179 59.495 15.309 27.343 0.007 +ATOM 346 CB SER A 179 60.211 15.474 28.202 0.008 +ATOM 347 CA ALA A 180 55.741 15.126 27.675 0.003 +ATOM 348 CB ALA A 180 55.299 15.428 28.173 0.006 +ATOM 349 CA LEU A 181 55.232 15.392 23.936 0.002 +ATOM 350 CB LEU A 181 54.799 17.138 23.217 0.003 +ATOM 351 CA THR A 182 57.698 12.570 23.306 0.003 +ATOM 352 CB THR A 182 59.076 12.546 23.250 0.000 +ATOM 353 CA ALA A 183 55.928 10.351 25.795 0.006 +ATOM 354 CB ALA A 183 55.889 10.514 26.514 0.009 +ATOM 355 CA LEU A 184 52.580 11.141 24.201 0.006 +ATOM 356 CB LEU A 184 51.059 12.274 24.007 0.003 +ATOM 357 CA GLU A 185 53.992 10.335 20.754 0.002 +ATOM 358 CB GLU A 185 55.111 10.947 18.924 0.012 +ATOM 359 CA THR A 186 55.092 6.962 22.066 0.008 +ATOM 360 CB THR A 186 56.213 6.626 22.768 0.002 +ATOM 361 CA ALA A 187 51.806 6.403 23.896 0.015 +ATOM 362 CB ALA A 187 51.505 6.775 24.475 0.038 +ATOM 363 CA LEU A 188 49.932 7.111 20.682 0.012 +ATOM 364 CB LEU A 188 49.338 8.918 20.492 0.004 +ATOM 365 CA LYS A 189 51.884 4.324 18.992 0.006 +ATOM 366 CB LYS A 189 54.008 5.187 17.945 0.001 +ATOM 367 CA GLY A 190 50.204 1.634 21.091 0.001 +ATOM 368 CA GLU A 191 46.911 0.320 22.391 0.020 +ATOM 369 CB GLU A 191 46.430 -0.610 20.395 0.009 +ATOM 370 CA ASP A 192 46.632 1.261 26.060 0.058 +ATOM 371 CB ASP A 192 47.416 1.040 27.561 0.004 +ATOM 372 CA LYS A 193 43.899 3.902 26.495 0.015 +ATOM 373 CB LYS A 193 41.477 4.354 27.042 0.021 +ATOM 374 CA ALA A 194 45.027 4.555 30.065 0.004 +ATOM 375 CB ALA A 194 45.026 4.042 30.578 0.002 +ATOM 376 CA ALA A 195 48.601 5.055 28.905 0.005 +ATOM 377 CB ALA A 195 49.041 4.590 28.527 0.002 +ATOM 378 CA ILE A 196 47.423 7.548 26.296 0.039 +ATOM 379 CB ILE A 196 46.962 6.793 24.790 0.007 +ATOM 380 CA GLU A 197 45.227 9.133 28.949 0.046 +ATOM 381 CB GLU A 197 43.178 8.235 29.289 0.007 +ATOM 382 CA ALA A 198 48.050 9.067 31.480 0.029 +ATOM 383 CB ALA A 198 48.590 8.627 31.644 0.014 +ATOM 384 CA LYS A 199 50.492 11.063 29.518 0.039 +ATOM 385 CB LYS A 199 52.205 9.473 28.627 0.041 +ATOM 386 CA MET A 200 47.771 13.397 28.015 0.005 +ATOM 387 CB MET A 200 46.093 12.949 26.735 0.021 +ATOM 388 CA GLN A 201 47.346 14.345 31.718 0.037 +ATOM 389 CB GLN A 201 46.722 13.396 33.626 0.005 +ATOM 390 CA GLU A 202 51.146 14.645 31.892 0.003 +ATOM 391 CB GLU A 202 53.285 13.938 31.843 0.000 +ATOM 392 CA LEU A 203 51.051 17.207 29.115 0.012 +ATOM 393 CB LEU A 203 50.965 16.835 27.204 0.001 +ATOM 394 CA ALA A 204 48.163 18.967 30.758 0.007 +ATOM 395 CB ALA A 204 47.477 18.670 30.882 0.007 +ATOM 396 CA GLN A 205 50.050 18.942 34.071 0.019 +ATOM 397 CB GLN A 205 49.489 17.247 35.398 0.010 +ATOM 398 CA VAL A 206 52.940 20.848 32.509 0.005 +ATOM 399 CB VAL A 206 53.848 19.827 32.278 0.004 +ATOM 400 CA SER A 207 51.525 23.008 29.772 0.012 +ATOM 401 CB SER A 207 51.462 22.373 28.878 0.001 +ATOM 402 CA GLN A 208 50.159 25.737 32.119 0.010 +ATOM 403 CB GLN A 208 49.165 26.118 34.086 0.002 +ATOM 404 CA LYS A 209 52.415 28.521 30.837 0.005 +ATOM 405 CB LYS A 209 53.850 30.597 30.889 0.003 +ATOM 406 CA LEU A 210 52.180 27.515 27.198 0.012 +ATOM 407 CB LEU A 210 52.102 26.832 25.397 0.023 +ATOM 408 CA MET A 211 48.431 27.733 27.264 0.063 +ATOM 409 CB MET A 211 47.884 25.696 26.959 0.018 +ATOM 410 CA GLU A 212 48.769 31.161 28.821 0.033 +ATOM 411 CB GLU A 212 50.073 32.535 30.054 0.009 +ATOM 412 CA ILE A 213 50.988 32.265 25.974 0.001 +ATOM 413 CB ILE A 213 52.715 32.136 26.232 0.019 +ATOM 414 CA ALA A 214 49.087 30.363 23.298 0.004 +ATOM 415 CB ALA A 214 49.029 29.636 23.206 0.015 +ATOM 416 CA GLN A 215 45.826 31.927 24.518 0.002 +ATOM 417 CB GLN A 215 44.482 32.931 26.008 0.002 +TER +ATOM 418 CA ASN B 1 35.711 17.282 12.155 0.002 +ATOM 419 CB ASN B 1 35.731 18.836 12.717 0.002 +ATOM 420 CA ARG B 2 36.570 13.670 11.218 0.006 +ATOM 421 CB ARG B 2 35.640 11.471 13.086 0.000 +ATOM 422 CA LEU B 3 39.856 13.043 9.478 0.020 +ATOM 423 CB LEU B 3 40.920 14.260 10.495 0.009 +ATOM 424 CA LEU B 4 40.169 9.730 7.546 0.058 +ATOM 425 CB LEU B 4 38.575 9.556 8.588 0.065 +ATOM 426 CA LEU B 5 43.653 9.075 6.079 0.051 +ATOM 427 CB LEU B 5 44.567 7.937 7.421 0.017 +ATOM 428 CA THR B 6 46.082 8.703 3.196 0.023 +ATOM 429 CB THR B 6 47.007 9.620 2.614 0.030 +ATOM 430 CA GLY B 7 46.997 5.524 1.378 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.70 ENERGY 1.90058E+01 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.017 +ATOM 2 CB VAL A 1 2.579 0.466 -0.251 0.016 +ATOM 3 CA LEU A 2 3.464 -3.834 0.000 0.072 +ATOM 4 CB LEU A 2 2.767 -5.472 -0.929 0.004 +ATOM 5 CA LEU A 3 7.231 -3.777 0.520 0.181 +ATOM 6 CB LEU A 3 7.784 -4.524 -0.840 0.034 +ATOM 7 CA LEU A 4 10.088 -1.270 0.447 0.002 +ATOM 8 CB LEU A 4 9.693 -0.030 1.943 0.011 +ATOM 9 CA ASP A 5 13.513 -1.327 -1.143 0.002 +ATOM 10 CB ASP A 5 13.287 -1.087 -2.847 0.006 +ATOM 11 CA VAL A 6 15.870 -0.909 1.804 0.001 +ATOM 12 CB VAL A 6 15.038 -1.351 2.849 0.006 +ATOM 13 CA THR A 7 19.591 -1.094 2.608 0.001 +ATOM 14 CB THR A 7 20.306 0.112 2.777 0.003 +ATOM 15 CA PRO A 8 20.155 -4.128 4.799 0.014 +ATOM 16 CB PRO A 8 20.673 -4.498 3.589 0.004 +ATOM 17 CA LEU A 9 23.419 -2.896 6.248 0.001 +ATOM 18 CB LEU A 9 24.464 -4.514 6.570 0.002 +ATOM 19 CA SER A 10 25.066 0.436 6.956 0.014 +ATOM 20 CB SER A 10 25.051 0.651 8.021 0.010 +ATOM 21 CA LEU A 11 27.008 2.163 4.180 0.018 +ATOM 22 CB LEU A 11 26.203 1.551 2.626 0.021 +ATOM 23 CA GLY A 12 30.508 3.467 5.039 0.002 +ATOM 24 CA ILE A 13 33.936 5.189 5.101 0.134 +ATOM 25 CB ILE A 13 33.352 6.591 5.999 0.019 +ATOM 26 CA GLU A 14 37.149 4.875 7.271 0.185 +ATOM 27 CB GLU A 14 38.862 3.412 7.345 0.156 +ATOM 28 CA THR A 15 38.805 6.178 10.400 0.124 +ATOM 29 CB THR A 15 38.362 6.566 11.467 0.139 +ATOM 30 CA MET A 16 42.164 7.578 11.425 0.002 +ATOM 31 CB MET A 16 42.639 9.616 12.209 0.014 +ATOM 32 CA GLY A 17 42.906 4.565 13.557 0.006 +ATOM 33 CA GLY A 18 40.330 2.297 11.874 0.015 +ATOM 34 CA VAL A 19 36.615 2.934 12.608 0.053 +ATOM 35 CB VAL A 19 36.031 3.834 13.509 0.006 +ATOM 36 CA MET A 20 33.985 2.978 9.792 0.057 +ATOM 37 CB MET A 20 32.085 2.084 9.019 0.024 +ATOM 38 CA THR A 21 31.711 5.978 10.627 0.029 +ATOM 39 CB THR A 21 30.699 6.789 10.945 0.200 +ATOM 40 CA THR A 22 28.507 5.591 8.538 0.047 +ATOM 41 CB THR A 22 27.472 4.971 9.165 0.013 +ATOM 42 CA LEU A 23 27.001 7.795 5.820 0.002 +ATOM 43 CB LEU A 23 28.516 8.678 5.006 0.003 +ATOM 44 CA ILE A 24 24.065 5.480 5.230 0.008 +ATOM 45 CB ILE A 24 23.513 5.714 3.511 0.008 +ATOM 46 CA ALA A 25 22.192 3.773 8.087 0.020 +ATOM 47 CB ALA A 25 21.910 4.269 8.539 0.009 +ATOM 48 CA LYS A 26 20.641 0.332 8.549 0.033 +ATOM 49 CB LYS A 26 20.425 -1.717 10.126 0.028 +ATOM 50 CA ASN A 27 17.279 -0.350 6.970 0.027 +ATOM 51 CB ASN A 27 16.994 -1.516 8.176 0.004 +ATOM 52 CA THR A 28 17.390 2.985 5.031 0.015 +ATOM 53 CB THR A 28 18.288 4.067 5.214 0.008 +ATOM 54 CA THR A 29 14.906 3.144 2.186 0.019 +ATOM 55 CB THR A 29 13.588 3.514 2.458 0.006 +ATOM 56 CA ILE A 30 16.325 3.546 -1.286 0.006 +ATOM 57 CB ILE A 30 17.473 2.290 -1.789 0.013 +ATOM 58 CA PRO A 31 16.673 6.777 -3.334 0.029 +ATOM 59 CB PRO A 31 15.661 6.483 -4.150 0.011 +ATOM 60 CA THR A 32 19.084 8.235 -0.774 0.016 +ATOM 61 CB THR A 32 19.200 7.473 0.344 0.005 +ATOM 62 CA LYS A 33 21.638 11.037 -0.981 0.008 +ATOM 63 CB LYS A 33 22.450 12.753 -2.714 0.011 +ATOM 64 CA HIS A 34 23.546 11.439 2.290 0.036 +ATOM 65 CB HIS A 34 22.130 10.410 3.533 0.007 +ATOM 66 CA SER A 35 26.516 13.687 3.013 0.043 +ATOM 67 CB SER A 35 26.477 14.257 2.051 0.033 +ATOM 68 CA GLN A 36 29.497 14.365 5.249 0.072 +ATOM 69 CB GLN A 36 29.775 13.455 7.346 0.010 +ATOM 70 CA VAL A 37 32.398 16.573 6.208 0.072 +ATOM 71 CB VAL A 37 32.652 17.823 5.687 0.141 +ATOM 72 CA PHE A 38 35.682 14.971 7.226 0.026 +ATOM 73 CB PHE A 38 34.554 13.190 6.177 0.007 +ATOM 74 CA SER A 39 39.233 16.222 6.622 0.014 +ATOM 75 CB SER A 39 39.678 17.248 6.566 0.011 +ATOM 76 CA THR A 40 42.897 15.323 6.052 0.014 +ATOM 77 CB THR A 40 43.965 16.038 5.461 0.002 +ATOM 78 CA ALA A 41 44.720 13.845 9.028 0.291 +ATOM 79 CB ALA A 41 44.686 13.092 8.944 0.151 +ATOM 80 CA GLU A 42 48.094 15.539 8.651 0.294 +ATOM 81 CB GLU A 42 49.300 14.273 7.820 0.071 +ATOM 82 CA ASP A 43 50.099 18.562 7.499 0.004 +ATOM 83 CB ASP A 43 50.245 19.331 8.999 0.013 +ATOM 84 CA ASN A 44 50.532 18.639 3.731 0.012 +ATOM 85 CB ASN A 44 51.851 19.215 2.915 0.001 +ATOM 86 CA GLN A 45 48.602 15.371 3.324 0.037 +ATOM 87 CB GLN A 45 47.323 13.733 4.193 0.003 +ATOM 88 CA SER A 46 48.665 15.763 -0.414 0.064 +ATOM 89 CB SER A 46 49.213 15.624 -1.371 0.016 +ATOM 90 CA ALA A 47 46.135 13.218 -1.476 0.012 +ATOM 91 CB ALA A 47 46.449 13.221 -2.151 0.008 +ATOM 92 CA VAL A 48 45.261 9.538 -1.474 0.040 +ATOM 93 CB VAL A 48 44.444 10.271 -0.490 0.218 +ATOM 94 CA SER A 49 42.304 7.935 0.348 0.211 +ATOM 95 CB SER A 49 42.865 6.922 0.707 0.017 +ATOM 96 CA ILE A 50 38.938 6.171 0.656 0.135 +ATOM 97 CB ILE A 50 37.929 7.406 -0.078 0.013 +ATOM 98 CA HIS A 51 37.752 2.635 1.378 0.102 +ATOM 99 CB HIS A 51 38.309 0.905 2.639 0.067 +ATOM 100 CA VAL A 52 34.073 1.739 1.105 0.018 +ATOM 101 CB VAL A 52 33.133 2.405 0.453 0.018 +ATOM 102 CA LEU A 53 32.581 -0.565 3.744 0.023 +ATOM 103 CB LEU A 53 33.988 -0.986 5.006 0.001 +ATOM 104 CA GLN A 54 29.124 -2.060 4.045 0.012 +ATOM 105 CB GLN A 54 27.676 -3.586 3.097 0.012 +ATOM 106 CA GLY A 55 28.150 -2.268 7.693 0.024 +ATOM 107 CA GLU A 56 27.694 -2.968 11.342 0.012 +ATOM 108 CB GLU A 56 25.441 -2.596 11.183 0.001 +ATOM 109 CA ARG A 57 31.180 -3.134 12.869 0.010 +ATOM 110 CB ARG A 57 31.965 -5.803 14.136 0.000 +ATOM 111 CA LYS A 58 32.937 -0.098 14.348 0.030 +ATOM 112 CB LYS A 58 31.028 0.274 15.924 0.020 +ATOM 113 CA ARG A 59 36.359 -1.654 13.523 0.015 +ATOM 114 CB ARG A 59 38.551 -3.138 15.111 0.002 +ATOM 115 CA ALA A 60 36.521 -0.893 9.794 0.003 +ATOM 116 CB ALA A 60 37.007 -0.405 9.509 0.003 +ATOM 117 CA ALA A 61 38.459 -4.089 9.141 0.002 +ATOM 118 CB ALA A 61 39.064 -4.115 9.546 0.004 +ATOM 119 CA ASP A 62 35.475 -6.000 10.542 0.001 +ATOM 120 CB ASP A 62 35.893 -6.171 12.205 0.002 +ATOM 121 CA ASN A 63 33.116 -4.722 7.833 0.001 +ATOM 122 CB ASN A 63 32.529 -3.383 8.721 0.006 +ATOM 123 CA LYS A 64 32.832 -5.660 4.138 0.000 +ATOM 124 CB LYS A 64 32.168 -6.985 2.080 0.004 +ATOM 125 CA SER A 65 35.121 -3.473 1.998 0.001 +ATOM 126 CB SER A 65 36.207 -3.489 1.661 0.001 +ATOM 127 CA LEU A 66 33.199 -2.641 -1.155 0.001 +ATOM 128 CB LEU A 66 31.307 -2.658 -0.599 0.008 +ATOM 129 CA GLY A 67 36.220 -0.932 -2.620 0.005 +ATOM 130 CA GLN A 68 38.826 1.791 -2.820 0.011 +ATOM 131 CB GLN A 68 40.637 1.705 -1.435 0.001 +ATOM 132 CA PHE A 69 39.318 5.370 -3.805 0.002 +ATOM 133 CB PHE A 69 37.566 6.704 -4.623 0.005 +ATOM 134 CA ASN A 70 41.764 8.148 -4.373 0.008 +ATOM 135 CB ASN A 70 43.180 7.430 -3.825 0.003 +ATOM 136 CA LEU A 71 41.041 11.849 -5.016 0.005 +ATOM 137 CB LEU A 71 40.159 13.484 -4.515 0.005 +ATOM 138 CA ASP A 72 44.337 13.736 -5.244 0.051 +ATOM 139 CB ASP A 72 45.286 13.240 -6.636 0.020 +ATOM 140 CA GLY A 73 45.770 17.230 -5.630 0.002 +ATOM 141 CA ILE A 74 45.078 18.806 -2.145 0.008 +ATOM 142 CB ILE A 74 46.014 18.538 -0.708 0.018 +ATOM 143 CA ASN A 75 46.798 22.174 -1.837 0.021 +ATOM 144 CB ASN A 75 46.219 22.949 -3.259 0.012 +ATOM 145 CA PRO A 76 49.180 22.384 1.086 0.004 +ATOM 146 CB PRO A 76 49.898 22.993 0.102 0.008 +ATOM 147 CA ALA A 77 47.216 23.065 4.252 0.003 +ATOM 148 CB ALA A 77 46.532 23.119 4.079 0.003 +ATOM 149 CA PRO A 78 47.333 22.338 7.948 0.019 +ATOM 150 CB PRO A 78 47.152 23.597 8.048 0.014 +ATOM 151 CA ARG A 79 45.719 19.270 9.502 0.025 +ATOM 152 CB ARG A 79 45.647 17.480 12.009 0.003 +ATOM 153 CA GLY A 80 41.938 19.318 9.584 0.014 +ATOM 154 CA MET A 81 41.482 22.256 7.231 0.013 +ATOM 155 CB MET A 81 42.337 24.150 7.872 0.004 +ATOM 156 CA PRO A 82 40.662 20.830 3.869 0.018 +ATOM 157 CB PRO A 82 41.919 20.594 3.822 0.054 +ATOM 158 CA GLN A 83 36.929 19.855 3.703 0.128 +ATOM 159 CB GLN A 83 36.253 22.010 3.387 0.024 +ATOM 160 CA ILE A 84 36.450 17.764 0.584 0.047 +ATOM 161 CB ILE A 84 37.688 16.474 0.473 0.014 +ATOM 162 CA GLU A 85 32.926 16.675 -0.008 0.016 +ATOM 163 CB GLU A 85 30.831 17.566 -0.316 0.063 +ATOM 164 CA VAL A 86 30.697 13.639 0.443 0.068 +ATOM 165 CB VAL A 86 31.236 12.445 -0.128 0.004 +ATOM 166 CA THR A 87 27.683 11.900 -0.988 0.115 +ATOM 167 CB THR A 87 27.149 12.942 -1.732 0.110 +ATOM 168 CA PHE A 88 26.771 8.280 -0.616 0.051 +ATOM 169 CB PHE A 88 28.313 6.942 0.569 0.002 +ATOM 170 CA ASP A 89 24.136 8.172 -3.375 0.004 +ATOM 171 CB ASP A 89 23.494 9.001 -4.666 0.011 +ATOM 172 CA ILE A 90 21.962 5.135 -3.911 0.009 +ATOM 173 CB ILE A 90 22.095 3.924 -2.640 0.001 +ATOM 174 CA ASP A 91 19.679 5.398 -6.950 0.006 +ATOM 175 CB ASP A 91 20.449 4.803 -8.421 0.007 +ATOM 176 CA ALA A 92 16.420 3.583 -7.743 0.003 +ATOM 177 CB ALA A 92 15.863 3.855 -8.173 0.015 +ATOM 178 CA ASP A 93 18.279 0.856 -9.623 0.003 +ATOM 179 CB ASP A 93 18.397 1.264 -11.297 0.014 +ATOM 180 CA GLY A 94 20.117 0.082 -6.372 0.004 +ATOM 181 CA ILE A 95 23.374 1.681 -7.558 0.011 +ATOM 182 CB ILE A 95 23.633 1.452 -9.292 0.001 +ATOM 183 CA LEU A 96 25.814 3.042 -4.982 0.034 +ATOM 184 CB LEU A 96 26.640 3.177 -3.208 0.007 +ATOM 185 CA HIS A 97 27.489 6.193 -6.312 0.027 +ATOM 186 CB HIS A 97 26.263 6.221 -8.134 0.012 +ATOM 187 CA VAL A 98 30.401 7.725 -4.392 0.006 +ATOM 188 CB VAL A 98 31.130 7.274 -3.305 0.025 +ATOM 189 CA SER A 99 32.073 11.097 -4.735 0.029 +ATOM 190 CB SER A 99 31.588 11.715 -5.493 0.016 +ATOM 191 CA ALA A 100 34.823 13.614 -3.947 0.011 +ATOM 192 CB ALA A 100 35.332 13.877 -4.411 0.020 +ATOM 193 CA LYS A 101 35.292 17.439 -3.681 0.013 +ATOM 194 CB LYS A 101 33.236 18.257 -4.915 0.001 +ATOM 195 CA ASP A 102 36.227 21.124 -4.203 0.002 +ATOM 196 CB ASP A 102 36.815 22.637 -4.601 0.012 +ATOM 197 CA LYS A 103 35.485 23.540 -1.376 0.042 +ATOM 198 CB LYS A 103 33.742 22.179 -0.246 0.027 +ATOM 199 CA ASN A 104 39.020 24.283 -2.680 0.045 +ATOM 200 CB ASN A 104 40.719 24.771 -2.519 0.004 +ATOM 201 CA SER A 105 40.408 22.950 -5.943 0.028 +ATOM 202 CB SER A 105 41.096 22.297 -6.519 0.046 +ATOM 203 CA GLY A 106 37.501 21.599 -7.923 0.003 +ATOM 204 CA LYS A 107 38.645 17.973 -7.888 0.003 +ATOM 205 CB LYS A 107 41.098 18.264 -8.522 0.005 +ATOM 206 CA GLU A 108 36.071 15.199 -8.094 0.037 +ATOM 207 CB GLU A 108 33.862 14.766 -8.073 0.004 +ATOM 208 CA GLN A 109 36.604 11.482 -7.838 0.045 +ATOM 209 CB GLN A 109 38.540 10.954 -8.699 0.008 +ATOM 210 CA LYS A 110 34.012 8.798 -8.542 0.008 +ATOM 211 CB LYS A 110 31.730 9.803 -9.215 0.005 +ATOM 212 CA ILE A 111 33.353 5.176 -7.448 0.007 +ATOM 213 CB ILE A 111 33.935 4.148 -6.126 0.002 +ATOM 214 CA THR A 112 30.317 3.258 -8.649 0.000 +ATOM 215 CB THR A 112 29.604 3.678 -9.765 0.007 +ATOM 216 CA ILE A 113 29.125 -0.039 -7.191 0.009 +ATOM 217 CB ILE A 113 29.839 0.161 -5.592 0.002 +ATOM 218 CA LYS A 114 26.599 -2.504 -8.653 0.007 +ATOM 219 CB LYS A 114 27.770 -4.283 -10.056 0.005 +ATOM 220 CA ALA A 115 23.611 -3.204 -6.394 0.014 +ATOM 221 CB ALA A 115 22.974 -3.042 -6.738 0.003 +ATOM 222 CA SER A 116 24.593 -6.871 -6.374 0.004 +ATOM 223 CB SER A 116 24.973 -7.329 -7.373 0.003 +ATOM 224 CA SER A 117 27.903 -6.046 -4.677 0.002 +ATOM 225 CB SER A 117 28.567 -5.351 -5.320 0.003 +ATOM 226 CA GLY A 118 28.290 -6.268 -0.927 0.003 +ATOM 227 CA LEU A 119 27.329 -9.034 1.475 0.014 +ATOM 228 CB LEU A 119 28.186 -8.840 3.146 0.004 +ATOM 229 CA ASN A 120 24.862 -11.819 0.522 0.322 +ATOM 230 CB ASN A 120 25.391 -13.479 0.766 0.014 +ATOM 231 CA GLU A 121 21.854 -12.108 2.681 0.258 +ATOM 232 CB GLU A 121 20.222 -12.960 1.960 0.082 +ATOM 233 CA ASP A 122 23.292 -14.897 4.776 0.075 +ATOM 234 CB ASP A 122 22.753 -16.519 4.370 0.001 +ATOM 235 CA GLU A 123 26.468 -12.803 5.358 0.110 +ATOM 236 CB GLU A 123 27.688 -13.057 3.441 0.026 +ATOM 237 CA ILE A 124 24.318 -9.744 6.155 0.255 +ATOM 238 CB ILE A 124 22.977 -9.413 4.997 0.011 +ATOM 239 CA GLN A 125 22.662 -11.704 8.790 0.268 +ATOM 240 CB GLN A 125 21.483 -13.363 8.659 0.082 +ATOM 241 CA LYS A 126 26.119 -12.619 10.102 0.059 +ATOM 242 CB LYS A 126 28.478 -13.705 9.973 0.007 +ATOM 243 CA MET A 127 26.895 -8.919 10.102 0.115 +ATOM 244 CB MET A 127 28.924 -9.198 9.894 0.020 +ATOM 245 CA VAL A 128 24.137 -8.452 12.510 0.010 +ATOM 246 CB VAL A 128 22.743 -8.153 12.195 0.007 +ATOM 247 CA ARG A 129 24.764 -11.744 14.296 0.035 +ATOM 248 CB ARG A 129 23.990 -14.299 12.837 0.007 +ATOM 249 CA ASP A 130 28.368 -10.677 15.007 0.026 +ATOM 250 CB ASP A 130 29.376 -11.730 14.134 0.007 +ATOM 251 CA ALA A 131 27.842 -6.967 15.570 0.271 +ATOM 252 CB ALA A 131 27.490 -6.525 15.126 0.046 +ATOM 253 CA GLU A 132 25.763 -7.605 18.568 0.274 +ATOM 254 CB GLU A 132 23.905 -8.328 18.361 0.079 +ATOM 255 CA ALA A 133 28.067 -10.361 19.673 0.063 +ATOM 256 CB ALA A 133 28.087 -11.002 19.325 0.027 +ATOM 257 CA ASN A 134 30.945 -7.809 19.923 0.082 +ATOM 258 CB ASN A 134 31.745 -8.906 18.812 0.011 +ATOM 259 CA ALA A 135 28.820 -4.765 20.759 0.226 +ATOM 260 CB ALA A 135 28.148 -4.816 21.048 0.046 +ATOM 261 CA GLU A 136 30.801 -4.076 23.831 0.171 +ATOM 262 CB GLU A 136 31.087 -5.428 25.305 0.074 +ATOM 263 CA ALA A 137 34.071 -4.735 22.044 0.019 +ATOM 264 CB ALA A 137 34.256 -5.424 21.851 0.049 +ATOM 265 CA ASP A 138 33.031 -2.129 19.495 0.018 +ATOM 266 CB ASP A 138 32.492 -3.070 18.252 0.002 +ATOM 267 CA ARG A 139 32.250 0.037 22.533 0.008 +ATOM 268 CB ARG A 139 30.310 1.297 24.531 0.001 +ATOM 269 CA LYS A 140 35.874 -0.452 23.669 0.054 +ATOM 270 CB LYS A 140 36.097 -1.500 25.954 0.006 +ATOM 271 CA PHE A 141 37.453 -0.222 20.231 0.312 +ATOM 272 CB PHE A 141 38.000 0.256 18.056 0.004 +ATOM 273 CA GLU A 142 35.895 3.030 19.535 0.186 +ATOM 274 CB GLU A 142 33.930 3.480 19.759 0.123 +ATOM 275 CA GLU A 143 36.618 4.115 23.119 0.043 +ATOM 276 CB GLU A 143 36.144 3.580 25.297 0.029 +ATOM 277 CA LEU A 144 40.394 3.865 22.519 0.004 +ATOM 278 CB LEU A 144 41.644 2.499 22.121 0.007 +ATOM 279 CA VAL A 145 39.873 5.517 19.140 0.014 +ATOM 280 CB VAL A 145 39.762 4.973 17.845 0.006 +ATOM 281 CA GLN A 146 38.433 8.741 20.530 0.027 +ATOM 282 CB GLN A 146 36.692 9.855 21.380 0.002 +ATOM 283 CA THR A 147 40.796 8.739 23.529 0.241 +ATOM 284 CB THR A 147 41.468 7.914 24.464 0.010 +ATOM 285 CA ARG A 148 43.905 8.680 21.539 0.304 +ATOM 286 CB ARG A 148 44.200 6.931 19.251 0.062 +ATOM 287 CA ASN A 149 42.427 10.595 18.605 0.042 +ATOM 288 CB ASN A 149 41.673 10.008 17.267 0.004 +ATOM 289 CA GLN A 150 42.047 13.406 21.147 0.019 +ATOM 290 CB GLN A 150 40.317 13.027 22.557 0.007 +ATOM 291 CA GLY A 151 45.737 13.123 22.090 0.022 +ATOM 292 CA ASP A 152 46.708 13.270 18.428 0.002 +ATOM 293 CB ASP A 152 46.935 12.823 16.797 0.002 +ATOM 294 CA HIS A 153 45.106 16.688 18.585 0.013 +ATOM 295 CB HIS A 153 43.814 18.288 19.009 0.006 +ATOM 296 CA LEU A 154 47.008 17.329 21.802 0.001 +ATOM 297 CB LEU A 154 46.680 17.180 23.743 0.004 +ATOM 298 CA LEU A 155 50.267 16.254 20.192 0.012 +ATOM 299 CB LEU A 155 51.519 14.870 19.735 0.006 +ATOM 300 CA HIS A 156 49.652 18.233 16.984 0.012 +ATOM 301 CB HIS A 156 49.264 18.398 14.912 0.006 +ATOM 302 CA SER A 157 48.362 21.303 18.808 0.016 +ATOM 303 CB SER A 157 47.243 21.372 19.077 0.003 +ATOM 304 CA THR A 158 51.050 21.161 21.435 0.071 +ATOM 305 CB THR A 158 51.477 21.635 22.618 0.031 +ATOM 306 CA ARG A 159 53.863 20.537 18.959 0.523 +ATOM 307 CB ARG A 159 54.982 17.660 18.568 0.005 +ATOM 308 CA LYS A 160 53.404 23.705 17.061 0.236 +ATOM 309 CB LYS A 160 51.331 24.209 16.529 0.162 +ATOM 310 CA GLN A 161 51.950 25.596 20.039 0.139 +ATOM 311 CB GLN A 161 49.969 25.424 21.003 0.015 +ATOM 312 CA VAL A 162 55.357 25.688 21.840 0.387 +ATOM 313 CB VAL A 162 56.095 24.512 21.980 0.016 +ATOM 314 CA GLU A 163 57.087 26.497 18.694 0.633 +ATOM 315 CB GLU A 163 56.913 26.230 16.656 0.128 +ATOM 316 CA GLU A 164 55.316 29.720 18.234 0.180 +ATOM 317 CB GLU A 164 53.292 29.947 17.835 0.102 +ATOM 318 CA ALA A 165 55.796 30.627 21.857 0.009 +ATOM 319 CB ALA A 165 55.607 30.100 22.331 0.020 +ATOM 320 CA GLY A 166 59.526 30.237 21.043 0.005 +ATOM 321 CA ASP A 167 61.389 32.503 23.404 0.011 +ATOM 322 CB ASP A 167 62.795 32.986 22.637 0.004 +ATOM 323 CA LYS A 168 58.109 33.271 25.139 0.006 +ATOM 324 CB LYS A 168 56.285 34.496 23.800 0.000 +ATOM 325 CA LEU A 169 58.249 29.841 26.824 0.001 +ATOM 326 CB LEU A 169 57.663 28.061 26.408 0.005 +ATOM 327 CA PRO A 170 60.346 29.190 29.908 0.003 +ATOM 328 CB PRO A 170 59.289 29.744 30.516 0.006 +ATOM 329 CA ALA A 171 63.140 26.632 29.534 0.020 +ATOM 330 CB ALA A 171 63.858 26.681 29.736 0.018 +ATOM 331 CA ASP A 172 61.869 24.709 32.552 0.013 +ATOM 332 CB ASP A 172 62.516 25.342 34.027 0.004 +ATOM 333 CA ASP A 173 58.441 24.663 30.938 0.001 +ATOM 334 CB ASP A 173 57.674 25.969 31.683 0.002 +ATOM 335 CA LYS A 174 59.943 23.770 27.523 0.001 +ATOM 336 CB LYS A 174 60.892 24.023 25.167 0.003 +ATOM 337 CA THR A 175 61.776 20.759 28.913 0.008 +ATOM 338 CB THR A 175 62.980 20.825 29.592 0.002 +ATOM 339 CA ALA A 176 58.837 19.177 30.689 0.006 +ATOM 340 CB ALA A 176 58.573 19.395 31.358 0.006 +ATOM 341 CA ILE A 177 56.584 19.476 27.586 0.040 +ATOM 342 CB ILE A 177 56.041 20.885 28.435 0.005 +ATOM 343 CA GLU A 178 59.237 18.176 25.250 0.012 +ATOM 344 CB GLU A 178 60.143 19.682 23.778 0.006 +ATOM 345 CA SER A 179 59.501 15.071 27.466 0.004 +ATOM 346 CB SER A 179 60.221 15.248 28.336 0.008 +ATOM 347 CA ALA A 180 55.742 14.910 27.811 0.002 +ATOM 348 CB ALA A 180 55.305 15.205 28.309 0.007 +ATOM 349 CA LEU A 181 55.241 15.195 24.064 0.002 +ATOM 350 CB LEU A 181 54.802 16.958 23.359 0.003 +ATOM 351 CA THR A 182 57.703 12.388 23.413 0.002 +ATOM 352 CB THR A 182 59.079 12.362 23.355 0.001 +ATOM 353 CA ALA A 183 55.931 10.141 25.892 0.005 +ATOM 354 CB ALA A 183 55.887 10.299 26.611 0.010 +ATOM 355 CA LEU A 184 52.583 10.950 24.301 0.006 +ATOM 356 CB LEU A 184 51.056 12.081 24.110 0.003 +ATOM 357 CA GLU A 185 53.988 10.166 20.851 0.002 +ATOM 358 CB GLU A 185 55.117 10.797 19.007 0.011 +ATOM 359 CA THR A 186 55.102 6.783 22.122 0.007 +ATOM 360 CB THR A 186 56.219 6.447 22.825 0.002 +ATOM 361 CA ALA A 187 51.807 6.230 23.964 0.012 +ATOM 362 CB ALA A 187 51.506 6.599 24.529 0.042 +ATOM 363 CA LEU A 188 49.935 6.941 20.751 0.011 +ATOM 364 CB LEU A 188 49.339 8.756 20.574 0.004 +ATOM 365 CA LYS A 189 51.874 4.163 19.034 0.004 +ATOM 366 CB LYS A 189 54.012 5.046 17.989 0.001 +ATOM 367 CA GLY A 190 50.214 1.464 21.109 0.001 +ATOM 368 CA GLU A 191 46.906 0.147 22.392 0.014 +ATOM 369 CB GLU A 191 46.430 -0.767 20.402 0.008 +ATOM 370 CA ASP A 192 46.648 1.035 26.059 0.053 +ATOM 371 CB ASP A 192 47.422 0.815 27.573 0.003 +ATOM 372 CA LYS A 193 43.931 3.703 26.527 0.016 +ATOM 373 CB LYS A 193 41.468 4.144 27.087 0.016 +ATOM 374 CA ALA A 194 45.020 4.316 30.106 0.004 +ATOM 375 CB ALA A 194 45.028 3.796 30.619 0.003 +ATOM 376 CA ALA A 195 48.601 4.821 28.947 0.003 +ATOM 377 CB ALA A 195 49.047 4.361 28.567 0.001 +ATOM 378 CA ILE A 196 47.432 7.335 26.354 0.035 +ATOM 379 CB ILE A 196 46.964 6.600 24.843 0.006 +ATOM 380 CA GLU A 197 45.256 8.920 29.022 0.028 +ATOM 381 CB GLU A 197 43.173 7.998 29.360 0.004 +ATOM 382 CA ALA A 198 48.061 8.809 31.569 0.019 +ATOM 383 CB ALA A 198 48.594 8.364 31.729 0.028 +ATOM 384 CA LYS A 199 50.496 10.817 29.576 0.026 +ATOM 385 CB LYS A 199 52.191 9.253 28.698 0.043 +ATOM 386 CA MET A 200 47.783 13.151 28.151 0.006 +ATOM 387 CB MET A 200 46.102 12.727 26.857 0.029 +ATOM 388 CA GLN A 201 47.336 14.110 31.830 0.036 +ATOM 389 CB GLN A 201 46.720 13.130 33.741 0.003 +ATOM 390 CA GLU A 202 51.138 14.401 32.025 0.002 +ATOM 391 CB GLU A 202 53.287 13.683 31.962 0.001 +ATOM 392 CA LEU A 203 51.055 16.965 29.251 0.011 +ATOM 393 CB LEU A 203 50.968 16.620 27.343 0.001 +ATOM 394 CA ALA A 204 48.154 18.711 30.914 0.006 +ATOM 395 CB ALA A 204 47.472 18.420 31.040 0.005 +ATOM 396 CA GLN A 205 50.059 18.684 34.216 0.015 +ATOM 397 CB GLN A 205 49.485 16.956 35.545 0.009 +ATOM 398 CA VAL A 206 52.949 20.589 32.680 0.006 +ATOM 399 CB VAL A 206 53.854 19.570 32.439 0.003 +ATOM 400 CA SER A 207 51.533 22.772 29.965 0.011 +ATOM 401 CB SER A 207 51.465 22.142 29.064 0.000 +ATOM 402 CA GLN A 208 50.168 25.478 32.312 0.007 +ATOM 403 CB GLN A 208 49.165 25.845 34.304 0.001 +ATOM 404 CA LYS A 209 52.423 28.282 31.081 0.005 +ATOM 405 CB LYS A 209 53.850 30.346 31.144 0.002 +ATOM 406 CA LEU A 210 52.183 27.296 27.426 0.010 +ATOM 407 CB LEU A 210 52.099 26.630 25.632 0.018 +ATOM 408 CA MET A 211 48.431 27.494 27.496 0.055 +ATOM 409 CB MET A 211 47.883 25.491 27.179 0.016 +ATOM 410 CA GLU A 212 48.744 30.913 29.067 0.027 +ATOM 411 CB GLU A 212 50.077 32.300 30.329 0.008 +ATOM 412 CA ILE A 213 50.986 32.063 26.239 0.001 +ATOM 413 CB ILE A 213 52.726 31.931 26.507 0.020 +ATOM 414 CA ALA A 214 49.093 30.170 23.543 0.003 +ATOM 415 CB ALA A 214 49.023 29.441 23.450 0.017 +ATOM 416 CA GLN A 215 45.828 31.729 24.780 0.002 +ATOM 417 CB GLN A 215 44.481 32.725 26.280 0.001 +TER +ATOM 418 CA ASN B 1 35.713 17.182 12.301 0.001 +ATOM 419 CB ASN B 1 35.736 18.739 12.877 0.002 +ATOM 420 CA ARG B 2 36.578 13.590 11.326 0.003 +ATOM 421 CB ARG B 2 35.641 11.368 13.185 0.000 +ATOM 422 CA LEU B 3 39.864 12.969 9.598 0.010 +ATOM 423 CB LEU B 3 40.916 14.175 10.611 0.005 +ATOM 424 CA LEU B 4 40.166 9.684 7.641 0.051 +ATOM 425 CB LEU B 4 38.586 9.497 8.648 0.065 +ATOM 426 CA LEU B 5 43.628 9.042 6.169 0.046 +ATOM 427 CB LEU B 5 44.564 7.879 7.501 0.018 +ATOM 428 CA THR B 6 46.071 8.675 3.276 0.019 +ATOM 429 CB THR B 6 47.018 9.616 2.693 0.023 +ATOM 430 CA GLY B 7 47.007 5.496 1.416 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.80 ENERGY 2.64997E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.017 +ATOM 2 CB VAL A 1 2.566 0.491 -0.251 0.018 +ATOM 3 CA LEU A 2 3.476 -3.805 0.000 0.026 +ATOM 4 CB LEU A 2 2.769 -5.445 -0.955 0.007 +ATOM 5 CA LEU A 3 7.242 -3.793 0.454 0.074 +ATOM 6 CB LEU A 3 7.774 -4.497 -0.856 0.005 +ATOM 7 CA LEU A 4 10.080 -1.267 0.433 0.003 +ATOM 8 CB LEU A 4 9.685 -0.019 1.952 0.007 +ATOM 9 CA ASP A 5 13.513 -1.298 -1.147 0.001 +ATOM 10 CB ASP A 5 13.285 -1.048 -2.856 0.005 +ATOM 11 CA VAL A 6 15.864 -0.904 1.806 0.000 +ATOM 12 CB VAL A 6 15.029 -1.350 2.839 0.004 +ATOM 13 CA THR A 7 19.592 -1.093 2.599 0.002 +ATOM 14 CB THR A 7 20.304 0.109 2.779 0.002 +ATOM 15 CA PRO A 8 20.142 -4.135 4.778 0.007 +ATOM 16 CB PRO A 8 20.666 -4.507 3.564 0.005 +ATOM 17 CA LEU A 9 23.425 -2.899 6.227 0.002 +ATOM 18 CB LEU A 9 24.461 -4.532 6.545 0.001 +ATOM 19 CA SER A 10 25.059 0.393 6.963 0.006 +ATOM 20 CB SER A 10 25.054 0.613 8.027 0.007 +ATOM 21 CA LEU A 11 26.999 2.158 4.188 0.015 +ATOM 22 CB LEU A 11 26.194 1.550 2.624 0.025 +ATOM 23 CA GLY A 12 30.498 3.433 5.079 0.002 +ATOM 24 CA ILE A 13 33.935 5.191 5.117 0.091 +ATOM 25 CB ILE A 13 33.352 6.585 6.036 0.017 +ATOM 26 CA GLU A 14 37.155 4.892 7.351 0.138 +ATOM 27 CB GLU A 14 38.891 3.375 7.381 0.107 +ATOM 28 CA THR A 15 38.749 6.155 10.410 0.099 +ATOM 29 CB THR A 15 38.362 6.496 11.483 0.062 +ATOM 30 CA MET A 16 42.164 7.547 11.477 0.001 +ATOM 31 CB MET A 16 42.633 9.550 12.263 0.017 +ATOM 32 CA GLY A 17 42.893 4.480 13.583 0.010 +ATOM 33 CA GLY A 18 40.330 2.254 11.903 0.011 +ATOM 34 CA VAL A 19 36.621 2.867 12.633 0.039 +ATOM 35 CB VAL A 19 36.029 3.770 13.541 0.006 +ATOM 36 CA MET A 20 33.980 2.989 9.811 0.039 +ATOM 37 CB MET A 20 32.072 2.059 9.034 0.018 +ATOM 38 CA THR A 21 31.712 5.924 10.668 0.028 +ATOM 39 CB THR A 21 30.728 6.717 10.990 0.132 +ATOM 40 CA THR A 22 28.495 5.544 8.545 0.032 +ATOM 41 CB THR A 22 27.465 4.926 9.190 0.012 +ATOM 42 CA LEU A 23 26.999 7.785 5.858 0.002 +ATOM 43 CB LEU A 23 28.510 8.670 5.060 0.003 +ATOM 44 CA ILE A 24 24.065 5.464 5.270 0.007 +ATOM 45 CB ILE A 24 23.517 5.706 3.551 0.009 +ATOM 46 CA ALA A 25 22.196 3.757 8.104 0.013 +ATOM 47 CB ALA A 25 21.905 4.246 8.564 0.011 +ATOM 48 CA LYS A 26 20.639 0.308 8.556 0.028 +ATOM 49 CB LYS A 26 20.421 -1.768 10.131 0.022 +ATOM 50 CA ASN A 27 17.260 -0.361 6.943 0.018 +ATOM 51 CB ASN A 27 16.986 -1.549 8.166 0.004 +ATOM 52 CA THR A 28 17.386 2.969 5.053 0.015 +ATOM 53 CB THR A 28 18.286 4.045 5.247 0.013 +ATOM 54 CA THR A 29 14.889 3.148 2.225 0.021 +ATOM 55 CB THR A 29 13.591 3.513 2.484 0.004 +ATOM 56 CA ILE A 30 16.342 3.594 -1.298 0.004 +ATOM 57 CB ILE A 30 17.472 2.327 -1.780 0.011 +ATOM 58 CA PRO A 31 16.649 6.795 -3.270 0.026 +ATOM 59 CB PRO A 31 15.659 6.522 -4.100 0.010 +ATOM 60 CA THR A 32 19.082 8.259 -0.723 0.011 +ATOM 61 CB THR A 32 19.195 7.484 0.384 0.006 +ATOM 62 CA LYS A 33 21.622 11.037 -0.912 0.006 +ATOM 63 CB LYS A 33 22.448 12.789 -2.646 0.008 +ATOM 64 CA HIS A 34 23.556 11.448 2.362 0.025 +ATOM 65 CB HIS A 34 22.126 10.400 3.601 0.006 +ATOM 66 CA SER A 35 26.526 13.698 3.106 0.029 +ATOM 67 CB SER A 35 26.475 14.261 2.154 0.022 +ATOM 68 CA GLN A 36 29.492 14.373 5.330 0.045 +ATOM 69 CB GLN A 36 29.770 13.428 7.436 0.007 +ATOM 70 CA VAL A 37 32.407 16.543 6.267 0.065 +ATOM 71 CB VAL A 37 32.640 17.776 5.804 0.081 +ATOM 72 CA PHE A 38 35.686 14.973 7.311 0.013 +ATOM 73 CB PHE A 38 34.548 13.166 6.251 0.006 +ATOM 74 CA SER A 39 39.229 16.197 6.735 0.011 +ATOM 75 CB SER A 39 39.669 17.219 6.671 0.006 +ATOM 76 CA THR A 40 42.899 15.296 6.147 0.014 +ATOM 77 CB THR A 40 43.960 16.021 5.561 0.002 +ATOM 78 CA ALA A 41 44.735 13.821 9.112 0.164 +ATOM 79 CB ALA A 41 44.682 13.094 9.017 0.130 +ATOM 80 CA GLU A 42 48.138 15.438 8.701 0.167 +ATOM 81 CB GLU A 42 49.282 14.257 7.914 0.025 +ATOM 82 CA ASP A 43 50.078 18.528 7.600 0.004 +ATOM 83 CB ASP A 43 50.240 19.299 9.125 0.012 +ATOM 84 CA ASN A 44 50.535 18.637 3.854 0.007 +ATOM 85 CB ASN A 44 51.849 19.216 3.033 0.001 +ATOM 86 CA GLN A 45 48.599 15.384 3.403 0.019 +ATOM 87 CB GLN A 45 47.316 13.725 4.274 0.002 +ATOM 88 CA SER A 46 48.655 15.748 -0.332 0.052 +ATOM 89 CB SER A 46 49.200 15.645 -1.275 0.006 +ATOM 90 CA ALA A 47 46.151 13.231 -1.383 0.010 +ATOM 91 CB ALA A 47 46.441 13.252 -2.081 0.015 +ATOM 92 CA VAL A 48 45.243 9.557 -1.421 0.026 +ATOM 93 CB VAL A 48 44.409 10.305 -0.400 0.170 +ATOM 94 CA SER A 49 42.336 7.948 0.373 0.168 +ATOM 95 CB SER A 49 42.870 6.927 0.752 0.010 +ATOM 96 CA ILE A 50 38.961 6.239 0.683 0.103 +ATOM 97 CB ILE A 50 37.933 7.431 -0.029 0.010 +ATOM 98 CA HIS A 51 37.719 2.646 1.368 0.055 +ATOM 99 CB HIS A 51 38.306 0.885 2.657 0.046 +ATOM 100 CA VAL A 52 34.066 1.775 1.111 0.016 +ATOM 101 CB VAL A 52 33.135 2.416 0.478 0.006 +ATOM 102 CA LEU A 53 32.585 -0.569 3.746 0.012 +ATOM 103 CB LEU A 53 33.987 -0.996 5.005 0.001 +ATOM 104 CA GLN A 54 29.118 -2.056 4.055 0.006 +ATOM 105 CB GLN A 54 27.665 -3.592 3.084 0.010 +ATOM 106 CA GLY A 55 28.165 -2.305 7.673 0.018 +ATOM 107 CA GLU A 56 27.688 -3.026 11.318 0.007 +ATOM 108 CB GLU A 56 25.441 -2.644 11.171 0.002 +ATOM 109 CA ARG A 57 31.174 -3.186 12.843 0.005 +ATOM 110 CB ARG A 57 31.962 -5.869 14.104 0.000 +ATOM 111 CA LYS A 58 32.921 -0.171 14.362 0.019 +ATOM 112 CB LYS A 58 31.035 0.189 15.925 0.017 +ATOM 113 CA ARG A 59 36.341 -1.702 13.512 0.009 +ATOM 114 CB ARG A 59 38.547 -3.211 15.098 0.002 +ATOM 115 CA ALA A 60 36.516 -0.939 9.783 0.003 +ATOM 116 CB ALA A 60 37.004 -0.441 9.504 0.004 +ATOM 117 CA ALA A 61 38.458 -4.129 9.121 0.002 +ATOM 118 CB ALA A 61 39.065 -4.150 9.528 0.004 +ATOM 119 CA ASP A 62 35.467 -6.051 10.507 0.001 +ATOM 120 CB ASP A 62 35.887 -6.225 12.173 0.001 +ATOM 121 CA ASN A 63 33.113 -4.749 7.806 0.001 +ATOM 122 CB ASN A 63 32.531 -3.412 8.706 0.005 +ATOM 123 CA LYS A 64 32.831 -5.673 4.104 0.000 +ATOM 124 CB LYS A 64 32.163 -6.978 2.046 0.004 +ATOM 125 CA SER A 65 35.118 -3.462 1.982 0.001 +ATOM 126 CB SER A 65 36.202 -3.482 1.642 0.000 +ATOM 127 CA LEU A 66 33.195 -2.620 -1.168 0.002 +ATOM 128 CB LEU A 66 31.312 -2.636 -0.615 0.008 +ATOM 129 CA GLY A 67 36.211 -0.895 -2.619 0.003 +ATOM 130 CA GLN A 68 38.821 1.811 -2.813 0.011 +ATOM 131 CB GLN A 68 40.637 1.730 -1.420 0.001 +ATOM 132 CA PHE A 69 39.315 5.402 -3.763 0.001 +ATOM 133 CB PHE A 69 37.560 6.753 -4.577 0.005 +ATOM 134 CA ASN A 70 41.757 8.197 -4.328 0.003 +ATOM 135 CB ASN A 70 43.175 7.465 -3.779 0.003 +ATOM 136 CA LEU A 71 41.032 11.881 -4.945 0.005 +ATOM 137 CB LEU A 71 40.150 13.531 -4.432 0.004 +ATOM 138 CA ASP A 72 44.336 13.785 -5.160 0.046 +ATOM 139 CB ASP A 72 45.283 13.292 -6.568 0.015 +ATOM 140 CA GLY A 73 45.768 17.314 -5.499 0.002 +ATOM 141 CA ILE A 74 45.073 18.808 -2.055 0.007 +ATOM 142 CB ILE A 74 46.004 18.554 -0.606 0.013 +ATOM 143 CA ASN A 75 46.808 22.219 -1.688 0.015 +ATOM 144 CB ASN A 75 46.215 22.992 -3.129 0.008 +ATOM 145 CA PRO A 76 49.173 22.396 1.222 0.002 +ATOM 146 CB PRO A 76 49.891 23.005 0.246 0.009 +ATOM 147 CA ALA A 77 47.212 23.054 4.377 0.001 +ATOM 148 CB ALA A 77 46.531 23.116 4.215 0.002 +ATOM 149 CA PRO A 78 47.325 22.317 8.093 0.007 +ATOM 150 CB PRO A 78 47.148 23.556 8.189 0.008 +ATOM 151 CA ARG A 79 45.720 19.243 9.600 0.014 +ATOM 152 CB ARG A 79 45.648 17.424 12.115 0.002 +ATOM 153 CA GLY A 80 41.927 19.283 9.695 0.019 +ATOM 154 CA MET A 81 41.489 22.238 7.392 0.015 +ATOM 155 CB MET A 81 42.335 24.114 8.018 0.003 +ATOM 156 CA PRO A 82 40.632 20.802 3.972 0.009 +ATOM 157 CB PRO A 82 41.894 20.588 3.939 0.044 +ATOM 158 CA GLN A 83 36.975 19.866 3.841 0.146 +ATOM 159 CB GLN A 83 36.259 22.019 3.519 0.021 +ATOM 160 CA ILE A 84 36.470 17.769 0.692 0.039 +ATOM 161 CB ILE A 84 37.694 16.485 0.579 0.016 +ATOM 162 CA GLU A 85 32.898 16.664 0.110 0.016 +ATOM 163 CB GLU A 85 30.804 17.586 -0.208 0.058 +ATOM 164 CA VAL A 86 30.701 13.662 0.506 0.060 +ATOM 165 CB VAL A 86 31.239 12.460 -0.055 0.007 +ATOM 166 CA THR A 87 27.684 11.953 -0.929 0.093 +ATOM 167 CB THR A 87 27.160 12.945 -1.639 0.077 +ATOM 168 CA PHE A 88 26.754 8.330 -0.577 0.028 +ATOM 169 CB PHE A 88 28.313 6.957 0.612 0.001 +ATOM 170 CA ASP A 89 24.134 8.215 -3.326 0.003 +ATOM 171 CB ASP A 89 23.494 9.042 -4.602 0.007 +ATOM 172 CA ILE A 90 21.955 5.158 -3.881 0.007 +ATOM 173 CB ILE A 90 22.094 3.954 -2.615 0.001 +ATOM 174 CA ASP A 91 19.671 5.462 -6.902 0.003 +ATOM 175 CB ASP A 91 20.449 4.872 -8.396 0.004 +ATOM 176 CA ALA A 92 16.422 3.644 -7.721 0.002 +ATOM 177 CB ALA A 92 15.857 3.919 -8.158 0.010 +ATOM 178 CA ASP A 93 18.273 0.923 -9.609 0.002 +ATOM 179 CB ASP A 93 18.394 1.348 -11.298 0.010 +ATOM 180 CA GLY A 94 20.125 0.142 -6.368 0.002 +ATOM 181 CA ILE A 95 23.362 1.747 -7.542 0.007 +ATOM 182 CB ILE A 95 23.626 1.524 -9.282 0.001 +ATOM 183 CA LEU A 96 25.803 3.073 -4.965 0.022 +ATOM 184 CB LEU A 96 26.639 3.205 -3.189 0.006 +ATOM 185 CA HIS A 97 27.517 6.260 -6.247 0.015 +ATOM 186 CB HIS A 97 26.265 6.294 -8.098 0.008 +ATOM 187 CA VAL A 98 30.385 7.758 -4.349 0.002 +ATOM 188 CB VAL A 98 31.118 7.303 -3.269 0.017 +ATOM 189 CA SER A 99 32.077 11.148 -4.674 0.027 +ATOM 190 CB SER A 99 31.579 11.776 -5.426 0.025 +ATOM 191 CA ALA A 100 34.833 13.674 -3.868 0.007 +ATOM 192 CB ALA A 100 35.324 13.909 -4.321 0.015 +ATOM 193 CA LYS A 101 35.289 17.447 -3.580 0.026 +ATOM 194 CB LYS A 101 33.231 18.300 -4.804 0.001 +ATOM 195 CA ASP A 102 36.212 21.171 -4.071 0.005 +ATOM 196 CB ASP A 102 36.806 22.671 -4.465 0.014 +ATOM 197 CA LYS A 103 35.494 23.550 -1.235 0.015 +ATOM 198 CB LYS A 103 33.747 22.204 -0.124 0.020 +ATOM 199 CA ASN A 104 38.974 24.317 -2.533 0.019 +ATOM 200 CB ASN A 104 40.716 24.808 -2.372 0.002 +ATOM 201 CA SER A 105 40.416 22.984 -5.815 0.019 +ATOM 202 CB SER A 105 41.081 22.361 -6.373 0.030 +ATOM 203 CA GLY A 106 37.513 21.675 -7.799 0.002 +ATOM 204 CA LYS A 107 38.633 18.031 -7.774 0.001 +ATOM 205 CB LYS A 107 41.099 18.328 -8.407 0.005 +ATOM 206 CA GLU A 108 36.076 15.262 -8.014 0.030 +ATOM 207 CB GLU A 108 33.860 14.828 -7.990 0.004 +ATOM 208 CA GLN A 109 36.618 11.551 -7.783 0.027 +ATOM 209 CB GLN A 109 38.530 11.024 -8.631 0.004 +ATOM 210 CA LYS A 110 34.030 8.859 -8.479 0.005 +ATOM 211 CB LYS A 110 31.721 9.876 -9.152 0.004 +ATOM 212 CA ILE A 111 33.343 5.238 -7.416 0.008 +ATOM 213 CB ILE A 111 33.929 4.202 -6.103 0.001 +ATOM 214 CA THR A 112 30.316 3.339 -8.634 0.000 +ATOM 215 CB THR A 112 29.602 3.760 -9.744 0.006 +ATOM 216 CA ILE A 113 29.121 0.010 -7.185 0.009 +ATOM 217 CB ILE A 113 29.837 0.209 -5.585 0.002 +ATOM 218 CA LYS A 114 26.594 -2.410 -8.661 0.006 +ATOM 219 CB LYS A 114 27.769 -4.204 -10.085 0.004 +ATOM 220 CA ALA A 115 23.601 -3.165 -6.409 0.011 +ATOM 221 CB ALA A 115 22.969 -2.989 -6.756 0.002 +ATOM 222 CA SER A 116 24.592 -6.812 -6.394 0.002 +ATOM 223 CB SER A 116 24.967 -7.266 -7.409 0.004 +ATOM 224 CA SER A 117 27.898 -6.005 -4.717 0.003 +ATOM 225 CB SER A 117 28.561 -5.307 -5.348 0.003 +ATOM 226 CA GLY A 118 28.288 -6.236 -0.962 0.001 +ATOM 227 CA LEU A 119 27.331 -9.030 1.424 0.003 +ATOM 228 CB LEU A 119 28.187 -8.843 3.102 0.005 +ATOM 229 CA ASN A 120 24.849 -11.792 0.470 0.171 +ATOM 230 CB ASN A 120 25.383 -13.464 0.699 0.011 +ATOM 231 CA GLU A 121 21.776 -12.158 2.565 0.138 +ATOM 232 CB GLU A 121 20.239 -12.945 1.894 0.031 +ATOM 233 CA ASP A 122 23.295 -14.888 4.692 0.057 +ATOM 234 CB ASP A 122 22.751 -16.525 4.277 0.002 +ATOM 235 CA GLU A 123 26.472 -12.807 5.323 0.062 +ATOM 236 CB GLU A 123 27.698 -13.062 3.362 0.016 +ATOM 237 CA ILE A 124 24.307 -9.771 6.120 0.163 +ATOM 238 CB ILE A 124 22.980 -9.428 4.952 0.009 +ATOM 239 CA GLN A 125 22.621 -11.806 8.682 0.177 +ATOM 240 CB GLN A 125 21.494 -13.378 8.578 0.037 +ATOM 241 CA LYS A 126 26.081 -12.645 10.038 0.053 +ATOM 242 CB LYS A 126 28.480 -13.745 9.899 0.004 +ATOM 243 CA MET A 127 26.966 -8.952 10.036 0.063 +ATOM 244 CB MET A 127 28.913 -9.232 9.841 0.006 +ATOM 245 CA VAL A 128 24.114 -8.502 12.459 0.028 +ATOM 246 CB VAL A 128 22.738 -8.201 12.148 0.006 +ATOM 247 CA ARG A 129 24.768 -11.798 14.247 0.027 +ATOM 248 CB ARG A 129 23.986 -14.363 12.759 0.004 +ATOM 249 CA ASP A 130 28.360 -10.738 14.956 0.014 +ATOM 250 CB ASP A 130 29.374 -11.804 14.066 0.007 +ATOM 251 CA ALA A 131 27.844 -7.028 15.538 0.167 +ATOM 252 CB ALA A 131 27.497 -6.611 15.096 0.027 +ATOM 253 CA GLU A 132 25.674 -7.756 18.514 0.140 +ATOM 254 CB GLU A 132 23.924 -8.415 18.319 0.032 +ATOM 255 CA ALA A 133 28.070 -10.430 19.596 0.047 +ATOM 256 CB ALA A 133 28.085 -11.082 19.259 0.023 +ATOM 257 CA ASN A 134 30.942 -7.891 19.894 0.038 +ATOM 258 CB ASN A 134 31.750 -9.000 18.757 0.005 +ATOM 259 CA ALA A 135 28.827 -4.846 20.739 0.129 +ATOM 260 CB ALA A 135 28.153 -4.921 21.002 0.044 +ATOM 261 CA GLU A 136 30.800 -4.278 23.865 0.102 +ATOM 262 CB GLU A 136 31.083 -5.553 25.254 0.033 +ATOM 263 CA ALA A 137 34.066 -4.826 22.007 0.012 +ATOM 264 CB ALA A 137 34.244 -5.516 21.822 0.038 +ATOM 265 CA ASP A 138 33.025 -2.228 19.480 0.014 +ATOM 266 CB ASP A 138 32.486 -3.161 18.231 0.003 +ATOM 267 CA ARG A 139 32.265 -0.081 22.520 0.002 +ATOM 268 CB ARG A 139 30.309 1.173 24.538 0.002 +ATOM 269 CA LYS A 140 35.865 -0.578 23.679 0.047 +ATOM 270 CB LYS A 140 36.095 -1.638 25.941 0.003 +ATOM 271 CA PHE A 141 37.445 -0.301 20.260 0.182 +ATOM 272 CB PHE A 141 37.995 0.171 18.061 0.001 +ATOM 273 CA GLU A 142 35.800 2.911 19.545 0.112 +ATOM 274 CB GLU A 142 33.953 3.369 19.774 0.059 +ATOM 275 CA GLU A 143 36.634 4.011 23.132 0.030 +ATOM 276 CB GLU A 143 36.141 3.446 25.336 0.021 +ATOM 277 CA LEU A 144 40.395 3.765 22.551 0.004 +ATOM 278 CB LEU A 144 41.647 2.390 22.138 0.005 +ATOM 279 CA VAL A 145 39.866 5.412 19.176 0.013 +ATOM 280 CB VAL A 145 39.765 4.885 17.881 0.005 +ATOM 281 CA GLN A 146 38.442 8.625 20.584 0.013 +ATOM 282 CB GLN A 146 36.688 9.743 21.441 0.001 +ATOM 283 CA THR A 147 40.800 8.648 23.573 0.183 +ATOM 284 CB THR A 147 41.472 7.788 24.516 0.004 +ATOM 285 CA ARG A 148 43.901 8.480 21.531 0.217 +ATOM 286 CB ARG A 148 44.195 6.843 19.314 0.036 +ATOM 287 CA ASN A 149 42.414 10.522 18.658 0.031 +ATOM 288 CB ASN A 149 41.668 9.929 17.327 0.003 +ATOM 289 CA GLN A 150 42.057 13.309 21.216 0.014 +ATOM 290 CB GLN A 150 40.308 12.912 22.639 0.004 +ATOM 291 CA GLY A 151 45.745 12.992 22.177 0.021 +ATOM 292 CA ASP A 152 46.699 13.176 18.520 0.002 +ATOM 293 CB ASP A 152 46.934 12.739 16.871 0.002 +ATOM 294 CA HIS A 153 45.109 16.592 18.667 0.011 +ATOM 295 CB HIS A 153 43.806 18.198 19.114 0.006 +ATOM 296 CA LEU A 154 47.005 17.221 21.902 0.000 +ATOM 297 CB LEU A 154 46.680 17.056 23.840 0.005 +ATOM 298 CA LEU A 155 50.263 16.144 20.293 0.010 +ATOM 299 CB LEU A 155 51.510 14.766 19.826 0.005 +ATOM 300 CA HIS A 156 49.652 18.145 17.106 0.011 +ATOM 301 CB HIS A 156 49.258 18.325 15.016 0.004 +ATOM 302 CA SER A 157 48.358 21.210 18.943 0.010 +ATOM 303 CB SER A 157 47.236 21.275 19.208 0.003 +ATOM 304 CA THR A 158 51.041 21.057 21.574 0.043 +ATOM 305 CB THR A 158 51.470 21.510 22.735 0.017 +ATOM 306 CA ARG A 159 53.859 20.475 19.096 0.297 +ATOM 307 CB ARG A 159 54.982 17.563 18.677 0.004 +ATOM 308 CA LYS A 160 53.294 23.613 17.123 0.111 +ATOM 309 CB LYS A 160 51.361 24.121 16.673 0.075 +ATOM 310 CA GLN A 161 51.986 25.503 20.224 0.093 +ATOM 311 CB GLN A 161 49.967 25.318 21.166 0.011 +ATOM 312 CA VAL A 162 55.363 25.616 21.961 0.268 +ATOM 313 CB VAL A 162 56.102 24.399 22.126 0.008 +ATOM 314 CA GLU A 163 57.048 26.383 18.773 0.428 +ATOM 315 CB GLU A 163 56.916 26.150 16.842 0.068 +ATOM 316 CA GLU A 164 55.230 29.610 18.414 0.113 +ATOM 317 CB GLU A 164 53.316 29.855 18.016 0.050 +ATOM 318 CA ALA A 165 55.805 30.511 22.055 0.010 +ATOM 319 CB ALA A 165 55.613 29.990 22.520 0.023 +ATOM 320 CA GLY A 166 59.526 30.123 21.209 0.005 +ATOM 321 CA ASP A 167 61.379 32.388 23.596 0.010 +ATOM 322 CB ASP A 167 62.797 32.873 22.830 0.006 +ATOM 323 CA LYS A 168 58.120 33.133 25.355 0.004 +ATOM 324 CB LYS A 168 56.281 34.373 24.005 0.000 +ATOM 325 CA LEU A 169 58.244 29.705 26.987 0.001 +ATOM 326 CB LEU A 169 57.656 27.928 26.573 0.004 +ATOM 327 CA PRO A 170 60.344 29.029 30.089 0.002 +ATOM 328 CB PRO A 170 59.281 29.578 30.698 0.006 +ATOM 329 CA ALA A 171 63.136 26.478 29.675 0.016 +ATOM 330 CB ALA A 171 63.851 26.528 29.882 0.020 +ATOM 331 CA ASP A 172 61.861 24.523 32.691 0.014 +ATOM 332 CB ASP A 172 62.516 25.157 34.182 0.003 +ATOM 333 CA ASP A 173 58.440 24.489 31.081 0.001 +ATOM 334 CB ASP A 173 57.671 25.796 31.836 0.002 +ATOM 335 CA LYS A 174 59.934 23.632 27.665 0.001 +ATOM 336 CB LYS A 174 60.890 23.895 25.307 0.002 +ATOM 337 CA THR A 175 61.779 20.603 29.034 0.009 +ATOM 338 CB THR A 175 62.978 20.664 29.717 0.002 +ATOM 339 CA ALA A 176 58.834 19.007 30.791 0.003 +ATOM 340 CB ALA A 176 58.568 19.230 31.465 0.011 +ATOM 341 CA ILE A 177 56.587 19.348 27.719 0.036 +ATOM 342 CB ILE A 177 56.045 20.735 28.559 0.004 +ATOM 343 CA GLU A 178 59.223 18.043 25.377 0.006 +ATOM 344 CB GLU A 178 60.138 19.565 23.893 0.003 +ATOM 345 CA SER A 179 59.502 14.913 27.546 0.003 +ATOM 346 CB SER A 179 60.226 15.100 28.431 0.007 +ATOM 347 CA ALA A 180 55.736 14.765 27.910 0.002 +ATOM 348 CB ALA A 180 55.304 15.060 28.408 0.009 +ATOM 349 CA LEU A 181 55.245 15.066 24.153 0.001 +ATOM 350 CB LEU A 181 54.800 16.843 23.459 0.003 +ATOM 351 CA THR A 182 57.700 12.270 23.488 0.002 +ATOM 352 CB THR A 182 59.076 12.243 23.428 0.000 +ATOM 353 CA ALA A 183 55.928 10.002 25.962 0.004 +ATOM 354 CB ALA A 183 55.879 10.156 26.682 0.010 +ATOM 355 CA LEU A 184 52.583 10.824 24.371 0.005 +ATOM 356 CB LEU A 184 51.047 11.956 24.182 0.004 +ATOM 357 CA GLU A 185 53.978 10.057 20.922 0.003 +ATOM 358 CB GLU A 185 55.118 10.703 19.064 0.009 +ATOM 359 CA THR A 186 55.102 6.667 22.161 0.006 +ATOM 360 CB THR A 186 56.219 6.332 22.864 0.002 +ATOM 361 CA ALA A 187 51.805 6.124 24.012 0.009 +ATOM 362 CB ALA A 187 51.503 6.492 24.565 0.048 +ATOM 363 CA LEU A 188 49.933 6.830 20.802 0.008 +ATOM 364 CB LEU A 188 49.335 8.653 20.633 0.004 +ATOM 365 CA LYS A 189 51.860 4.060 19.061 0.003 +ATOM 366 CB LYS A 189 54.011 4.959 18.019 0.001 +ATOM 367 CA GLY A 190 50.219 1.353 21.120 0.001 +ATOM 368 CA GLU A 191 46.895 0.035 22.388 0.008 +ATOM 369 CB GLU A 191 46.423 -0.865 20.405 0.005 +ATOM 370 CA ASP A 192 46.655 0.885 26.055 0.041 +ATOM 371 CB ASP A 192 47.421 0.667 27.580 0.001 +ATOM 372 CA LYS A 193 43.959 3.573 26.547 0.016 +ATOM 373 CB LYS A 193 41.456 4.007 27.117 0.010 +ATOM 374 CA ALA A 194 45.008 4.158 30.132 0.003 +ATOM 375 CB ALA A 194 45.025 3.631 30.649 0.004 +ATOM 376 CA ALA A 195 48.596 4.667 28.974 0.002 +ATOM 377 CB ALA A 195 49.047 4.209 28.594 0.001 +ATOM 378 CA ILE A 196 47.436 7.195 26.396 0.027 +ATOM 379 CB ILE A 196 46.961 6.476 24.877 0.006 +ATOM 380 CA GLU A 197 45.276 8.785 29.069 0.016 +ATOM 381 CB GLU A 197 43.165 7.841 29.408 0.002 +ATOM 382 CA ALA A 198 48.061 8.630 31.641 0.012 +ATOM 383 CB ALA A 198 48.593 8.182 31.793 0.041 +ATOM 384 CA LYS A 199 50.490 10.658 29.602 0.015 +ATOM 385 CB LYS A 199 52.175 9.110 28.742 0.039 +ATOM 386 CA MET A 200 47.791 12.980 28.260 0.005 +ATOM 387 CB MET A 200 46.105 12.577 26.947 0.032 +ATOM 388 CA GLN A 201 47.323 13.960 31.899 0.033 +ATOM 389 CB GLN A 201 46.713 12.952 33.820 0.003 +ATOM 390 CA GLU A 202 51.122 14.239 32.123 0.003 +ATOM 391 CB GLU A 202 53.282 13.512 32.048 0.002 +ATOM 392 CA LEU A 203 51.055 16.802 29.342 0.009 +ATOM 393 CB LEU A 203 50.967 16.478 27.440 0.001 +ATOM 394 CA ALA A 204 48.139 18.538 31.029 0.004 +ATOM 395 CB ALA A 204 47.463 18.252 31.152 0.004 +ATOM 396 CA GLN A 205 50.060 18.513 34.314 0.009 +ATOM 397 CB GLN A 205 49.475 16.758 35.648 0.008 +ATOM 398 CA VAL A 206 52.954 20.414 32.805 0.010 +ATOM 399 CB VAL A 206 53.854 19.396 32.551 0.003 +ATOM 400 CA SER A 207 51.532 22.625 30.103 0.011 +ATOM 401 CB SER A 207 51.461 21.988 29.193 0.002 +ATOM 402 CA GLN A 208 50.171 25.301 32.444 0.005 +ATOM 403 CB GLN A 208 49.159 25.661 34.459 0.001 +ATOM 404 CA LYS A 209 52.424 28.122 31.256 0.005 +ATOM 405 CB LYS A 209 53.845 30.177 31.326 0.001 +ATOM 406 CA LEU A 210 52.185 27.152 27.590 0.007 +ATOM 407 CB LEU A 210 52.093 26.496 25.803 0.014 +ATOM 408 CA MET A 211 48.422 27.332 27.661 0.039 +ATOM 409 CB MET A 211 47.876 25.357 27.336 0.012 +ATOM 410 CA GLU A 212 48.716 30.747 29.244 0.019 +ATOM 411 CB GLU A 212 50.074 32.144 30.526 0.005 +ATOM 412 CA ILE A 213 50.980 31.929 26.426 0.002 +ATOM 413 CB ILE A 213 52.732 31.797 26.706 0.020 +ATOM 414 CA ALA A 214 49.089 30.044 23.718 0.002 +ATOM 415 CB ALA A 214 49.012 29.310 23.626 0.018 +ATOM 416 CA GLN A 215 45.826 31.598 24.965 0.002 +ATOM 417 CB GLN A 215 44.475 32.588 26.474 0.001 +TER +ATOM 418 CA ASN B 1 35.710 17.118 12.403 0.000 +ATOM 419 CB ASN B 1 35.735 18.682 12.992 0.002 +ATOM 420 CA ARG B 2 36.576 13.549 11.405 0.001 +ATOM 421 CB ARG B 2 35.637 11.308 13.255 0.001 +ATOM 422 CA LEU B 3 39.867 12.924 9.680 0.006 +ATOM 423 CB LEU B 3 40.910 14.127 10.692 0.001 +ATOM 424 CA LEU B 4 40.162 9.673 7.707 0.037 +ATOM 425 CB LEU B 4 38.589 9.472 8.682 0.062 +ATOM 426 CA LEU B 5 43.600 9.029 6.241 0.033 +ATOM 427 CB LEU B 5 44.553 7.851 7.560 0.016 +ATOM 428 CA THR B 6 46.058 8.671 3.331 0.012 +ATOM 429 CB THR B 6 47.020 9.629 2.748 0.013 +ATOM 430 CA GLY B 7 47.011 5.483 1.441 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 3.90 ENERGY 5.23459E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.017 +ATOM 2 CB VAL A 1 2.549 0.521 -0.255 0.021 +ATOM 3 CA LEU A 2 3.482 -3.774 0.000 0.005 +ATOM 4 CB LEU A 2 2.768 -5.414 -0.969 0.011 +ATOM 5 CA LEU A 3 7.242 -3.790 0.420 0.013 +ATOM 6 CB LEU A 3 7.764 -4.473 -0.872 0.006 +ATOM 7 CA LEU A 4 10.067 -1.254 0.421 0.003 +ATOM 8 CB LEU A 4 9.674 0.001 1.956 0.003 +ATOM 9 CA ASP A 5 13.512 -1.268 -1.154 0.001 +ATOM 10 CB ASP A 5 13.280 -1.011 -2.863 0.004 +ATOM 11 CA VAL A 6 15.857 -0.890 1.810 0.000 +ATOM 12 CB VAL A 6 15.017 -1.338 2.832 0.004 +ATOM 13 CA THR A 7 19.587 -1.076 2.587 0.004 +ATOM 14 CB THR A 7 20.298 0.118 2.778 0.001 +ATOM 15 CA PRO A 8 20.128 -4.128 4.766 0.002 +ATOM 16 CB PRO A 8 20.655 -4.502 3.551 0.006 +ATOM 17 CA LEU A 9 23.425 -2.889 6.211 0.007 +ATOM 18 CB LEU A 9 24.454 -4.528 6.528 0.001 +ATOM 19 CA SER A 10 25.053 0.380 6.960 0.002 +ATOM 20 CB SER A 10 25.054 0.604 8.032 0.008 +ATOM 21 CA LEU A 11 26.992 2.167 4.195 0.014 +ATOM 22 CB LEU A 11 26.181 1.559 2.615 0.028 +ATOM 23 CA GLY A 12 30.486 3.420 5.106 0.008 +ATOM 24 CA ILE A 13 33.938 5.208 5.130 0.040 +ATOM 25 CB ILE A 13 33.350 6.599 6.058 0.016 +ATOM 26 CA GLU A 14 37.142 4.923 7.394 0.104 +ATOM 27 CB GLU A 14 38.909 3.362 7.400 0.057 +ATOM 28 CA THR A 15 38.711 6.166 10.406 0.072 +ATOM 29 CB THR A 15 38.358 6.466 11.494 0.014 +ATOM 30 CA MET A 16 42.157 7.551 11.508 0.003 +ATOM 31 CB MET A 16 42.622 9.518 12.290 0.024 +ATOM 32 CA GLY A 17 42.879 4.435 13.596 0.010 +ATOM 33 CA GLY A 18 40.323 2.242 11.924 0.004 +ATOM 34 CA VAL A 19 36.621 2.840 12.645 0.022 +ATOM 35 CB VAL A 19 36.024 3.746 13.562 0.006 +ATOM 36 CA MET A 20 33.972 3.019 9.822 0.025 +ATOM 37 CB MET A 20 32.059 2.060 9.043 0.009 +ATOM 38 CA THR A 21 31.712 5.904 10.686 0.026 +ATOM 39 CB THR A 21 30.745 6.682 11.015 0.058 +ATOM 40 CA THR A 22 28.487 5.525 8.539 0.020 +ATOM 41 CB THR A 22 27.455 4.908 9.203 0.010 +ATOM 42 CA LEU A 23 26.993 7.794 5.877 0.003 +ATOM 43 CB LEU A 23 28.501 8.680 5.089 0.003 +ATOM 44 CA ILE A 24 24.060 5.466 5.288 0.006 +ATOM 45 CB ILE A 24 23.518 5.711 3.574 0.010 +ATOM 46 CA ALA A 25 22.197 3.765 8.109 0.005 +ATOM 47 CB ALA A 25 21.896 4.249 8.577 0.011 +ATOM 48 CA LYS A 26 20.631 0.306 8.562 0.018 +ATOM 49 CB LYS A 26 20.414 -1.788 10.137 0.015 +ATOM 50 CA ASN A 27 17.240 -0.349 6.918 0.009 +ATOM 51 CB ASN A 27 16.976 -1.555 8.156 0.004 +ATOM 52 CA THR A 28 17.380 2.968 5.070 0.005 +ATOM 53 CB THR A 28 18.279 4.040 5.268 0.016 +ATOM 54 CA THR A 29 14.872 3.165 2.246 0.014 +ATOM 55 CB THR A 29 13.589 3.525 2.497 0.002 +ATOM 56 CA ILE A 30 16.352 3.637 -1.313 0.001 +ATOM 57 CB ILE A 30 17.467 2.361 -1.777 0.004 +ATOM 58 CA PRO A 31 16.626 6.816 -3.227 0.019 +ATOM 59 CB PRO A 31 15.654 6.556 -4.070 0.005 +ATOM 60 CA THR A 32 19.073 8.283 -0.697 0.008 +ATOM 61 CB THR A 32 19.186 7.499 0.405 0.008 +ATOM 62 CA LYS A 33 21.608 11.047 -0.875 0.003 +ATOM 63 CB LYS A 33 22.444 12.824 -2.610 0.006 +ATOM 64 CA HIS A 34 23.558 11.465 2.404 0.013 +ATOM 65 CB HIS A 34 22.118 10.404 3.640 0.004 +ATOM 66 CA SER A 35 26.531 13.721 3.160 0.018 +ATOM 67 CB SER A 35 26.469 14.277 2.214 0.012 +ATOM 68 CA GLN A 36 29.484 14.392 5.381 0.020 +ATOM 69 CB GLN A 36 29.761 13.423 7.488 0.005 +ATOM 70 CA VAL A 37 32.406 16.541 6.286 0.055 +ATOM 71 CB VAL A 37 32.626 17.758 5.871 0.029 +ATOM 72 CA PHE A 38 35.687 14.988 7.353 0.005 +ATOM 73 CB PHE A 38 34.542 13.161 6.291 0.006 +ATOM 74 CA SER A 39 39.224 16.191 6.806 0.009 +ATOM 75 CB SER A 39 39.659 17.214 6.731 0.002 +ATOM 76 CA THR A 40 42.894 15.291 6.198 0.013 +ATOM 77 CB THR A 40 43.951 16.022 5.618 0.003 +ATOM 78 CA ALA A 41 44.749 13.819 9.159 0.061 +ATOM 79 CB ALA A 41 44.676 13.118 9.056 0.094 +ATOM 80 CA GLU A 42 48.158 15.388 8.723 0.062 +ATOM 81 CB GLU A 42 49.269 14.259 7.965 0.001 +ATOM 82 CA ASP A 43 50.059 18.515 7.654 0.004 +ATOM 83 CB ASP A 43 50.233 19.294 9.199 0.010 +ATOM 84 CA ASN A 44 50.532 18.647 3.925 0.004 +ATOM 85 CB ASN A 44 51.843 19.230 3.099 0.001 +ATOM 86 CA GLN A 45 48.590 15.407 3.447 0.006 +ATOM 87 CB GLN A 45 47.305 13.734 4.319 0.002 +ATOM 88 CA SER A 46 48.651 15.747 -0.291 0.042 +ATOM 89 CB SER A 46 49.189 15.670 -1.225 0.002 +ATOM 90 CA ALA A 47 46.154 13.240 -1.332 0.010 +ATOM 91 CB ALA A 47 46.426 13.282 -2.048 0.024 +ATOM 92 CA VAL A 48 45.221 9.584 -1.390 0.015 +ATOM 93 CB VAL A 48 44.376 10.340 -0.342 0.112 +ATOM 94 CA SER A 49 42.363 7.959 0.382 0.099 +ATOM 95 CB SER A 49 42.870 6.941 0.779 0.006 +ATOM 96 CA ILE A 50 38.976 6.304 0.691 0.068 +ATOM 97 CB ILE A 50 37.931 7.460 -0.002 0.006 +ATOM 98 CA HIS A 51 37.693 2.665 1.355 0.020 +ATOM 99 CB HIS A 51 38.299 0.882 2.668 0.021 +ATOM 100 CA VAL A 52 34.054 1.810 1.116 0.011 +ATOM 101 CB VAL A 52 33.127 2.435 0.492 0.004 +ATOM 102 CA LEU A 53 32.587 -0.554 3.747 0.003 +ATOM 103 CB LEU A 53 33.983 -0.988 5.003 0.002 +ATOM 104 CA GLN A 54 29.103 -2.043 4.059 0.004 +ATOM 105 CB GLN A 54 27.652 -3.584 3.077 0.006 +ATOM 106 CA GLY A 55 28.180 -2.314 7.658 0.012 +ATOM 107 CA GLU A 56 27.675 -3.051 11.305 0.006 +ATOM 108 CB GLU A 56 25.438 -2.659 11.164 0.002 +ATOM 109 CA ARG A 57 31.164 -3.202 12.824 0.002 +ATOM 110 CB ARG A 57 31.955 -5.894 14.083 0.000 +ATOM 111 CA LYS A 58 32.906 -0.204 14.367 0.008 +ATOM 112 CB LYS A 58 31.038 0.150 15.923 0.012 +ATOM 113 CA ARG A 59 36.321 -1.713 13.505 0.004 +ATOM 114 CB ARG A 59 38.538 -3.240 15.091 0.002 +ATOM 115 CA ALA A 60 36.513 -0.956 9.771 0.002 +ATOM 116 CB ALA A 60 36.997 -0.448 9.497 0.005 +ATOM 117 CA ALA A 61 38.449 -4.141 9.112 0.003 +ATOM 118 CB ALA A 61 39.062 -4.158 9.518 0.004 +ATOM 119 CA ASP A 62 35.459 -6.070 10.484 0.001 +ATOM 120 CB ASP A 62 35.877 -6.243 12.154 0.001 +ATOM 121 CA ASN A 63 33.105 -4.752 7.790 0.001 +ATOM 122 CB ASN A 63 32.529 -3.415 8.696 0.003 +ATOM 123 CA LYS A 64 32.830 -5.666 4.084 0.001 +ATOM 124 CB LYS A 64 32.154 -6.960 2.027 0.003 +ATOM 125 CA SER A 65 35.109 -3.446 1.976 0.005 +ATOM 126 CB SER A 65 36.194 -3.466 1.630 0.000 +ATOM 127 CA LEU A 66 33.183 -2.598 -1.175 0.004 +ATOM 128 CB LEU A 66 31.313 -2.610 -0.627 0.007 +ATOM 129 CA GLY A 67 36.199 -0.860 -2.622 0.005 +ATOM 130 CA GLN A 68 38.819 1.826 -2.808 0.010 +ATOM 131 CB GLN A 68 40.633 1.756 -1.413 0.001 +ATOM 132 CA PHE A 69 39.300 5.433 -3.740 0.004 +ATOM 133 CB PHE A 69 37.552 6.794 -4.549 0.005 +ATOM 134 CA ASN A 70 41.751 8.242 -4.306 0.001 +ATOM 135 CB ASN A 70 43.167 7.495 -3.756 0.003 +ATOM 136 CA LEU A 71 41.020 11.905 -4.905 0.003 +ATOM 137 CB LEU A 71 40.138 13.570 -4.384 0.004 +ATOM 138 CA ASP A 72 44.332 13.826 -5.117 0.023 +ATOM 139 CB ASP A 72 45.276 13.332 -6.534 0.010 +ATOM 140 CA GLY A 73 45.762 17.382 -5.416 0.003 +ATOM 141 CA ILE A 74 45.066 18.817 -2.014 0.007 +ATOM 142 CB ILE A 74 45.992 18.573 -0.550 0.005 +ATOM 143 CA ASN A 75 46.806 22.261 -1.607 0.005 +ATOM 144 CB ASN A 75 46.206 23.029 -3.058 0.005 +ATOM 145 CA PRO A 76 49.168 22.415 1.300 0.000 +ATOM 146 CB PRO A 76 49.882 23.021 0.331 0.009 +ATOM 147 CA ALA A 77 47.203 23.061 4.445 0.001 +ATOM 148 CB ALA A 77 46.520 23.127 4.290 0.007 +ATOM 149 CA PRO A 78 47.316 22.315 8.180 0.001 +ATOM 150 CB PRO A 78 47.140 23.543 8.268 0.003 +ATOM 151 CA ARG A 79 45.716 19.241 9.652 0.003 +ATOM 152 CB ARG A 79 45.645 17.403 12.174 0.001 +ATOM 153 CA GLY A 80 41.914 19.274 9.757 0.014 +ATOM 154 CA MET A 81 41.492 22.245 7.492 0.009 +ATOM 155 CB MET A 81 42.328 24.104 8.099 0.002 +ATOM 156 CA PRO A 82 40.598 20.790 4.022 0.005 +ATOM 157 CB PRO A 82 41.870 20.595 4.001 0.024 +ATOM 158 CA GLN A 83 37.011 19.894 3.924 0.110 +ATOM 159 CB GLN A 83 36.260 22.040 3.594 0.013 +ATOM 160 CA ILE A 84 36.488 17.779 0.759 0.027 +ATOM 161 CB ILE A 84 37.697 16.502 0.642 0.019 +ATOM 162 CA GLU A 85 32.864 16.667 0.181 0.012 +ATOM 163 CB GLU A 85 30.775 17.612 -0.146 0.045 +ATOM 164 CA VAL A 86 30.708 13.681 0.535 0.036 +ATOM 165 CB VAL A 86 31.241 12.479 -0.014 0.010 +ATOM 166 CA THR A 87 27.678 12.008 -0.902 0.060 +ATOM 167 CB THR A 87 27.164 12.954 -1.585 0.041 +ATOM 168 CA PHE A 88 26.737 8.374 -0.557 0.011 +ATOM 169 CB PHE A 88 28.308 6.978 0.635 0.000 +ATOM 170 CA ASP A 89 24.130 8.253 -3.296 0.003 +ATOM 171 CB ASP A 89 23.489 9.078 -4.565 0.003 +ATOM 172 CA ILE A 90 21.944 5.177 -3.866 0.004 +ATOM 173 CB ILE A 90 22.089 3.981 -2.602 0.001 +ATOM 174 CA ASP A 91 19.663 5.511 -6.876 0.001 +ATOM 175 CB ASP A 91 20.444 4.924 -8.384 0.002 +ATOM 176 CA ALA A 92 16.419 3.692 -7.709 0.001 +ATOM 177 CB ALA A 92 15.850 3.966 -8.153 0.005 +ATOM 178 CA ASP A 93 18.265 0.971 -9.601 0.002 +ATOM 179 CB ASP A 93 18.387 1.408 -11.302 0.006 +ATOM 180 CA GLY A 94 20.126 0.189 -6.368 0.002 +ATOM 181 CA ILE A 95 23.346 1.799 -7.534 0.002 +ATOM 182 CB ILE A 95 23.616 1.578 -9.279 0.002 +ATOM 183 CA LEU A 96 25.795 3.102 -4.954 0.008 +ATOM 184 CB LEU A 96 26.635 3.232 -3.180 0.005 +ATOM 185 CA HIS A 97 27.528 6.307 -6.210 0.006 +ATOM 186 CB HIS A 97 26.262 6.349 -8.079 0.004 +ATOM 187 CA VAL A 98 30.373 7.791 -4.323 0.003 +ATOM 188 CB VAL A 98 31.106 7.329 -3.250 0.007 +ATOM 189 CA SER A 99 32.079 11.191 -4.642 0.012 +ATOM 190 CB SER A 99 31.565 11.830 -5.393 0.033 +ATOM 191 CA ALA A 100 34.834 13.724 -3.826 0.002 +ATOM 192 CB ALA A 100 35.315 13.934 -4.271 0.013 +ATOM 193 CA LYS A 101 35.284 17.459 -3.524 0.035 +ATOM 194 CB LYS A 101 33.223 18.338 -4.740 0.001 +ATOM 195 CA ASP A 102 36.189 21.196 -3.997 0.018 +ATOM 196 CB ASP A 102 36.792 22.697 -4.391 0.020 +ATOM 197 CA LYS A 103 35.499 23.568 -1.155 0.001 +ATOM 198 CB LYS A 103 33.747 22.233 -0.058 0.012 +ATOM 199 CA ASN A 104 38.942 24.351 -2.451 0.003 +ATOM 200 CB ASN A 104 40.708 24.841 -2.291 0.003 +ATOM 201 CA SER A 105 40.418 23.017 -5.737 0.007 +ATOM 202 CB SER A 105 41.068 22.412 -6.287 0.017 +ATOM 203 CA GLY A 106 37.518 21.730 -7.740 0.004 +ATOM 204 CA LYS A 107 38.623 18.076 -7.707 0.002 +ATOM 205 CB LYS A 107 41.096 18.376 -8.340 0.006 +ATOM 206 CA GLU A 108 36.074 15.311 -7.977 0.021 +ATOM 207 CB GLU A 108 33.854 14.876 -7.947 0.005 +ATOM 208 CA GLN A 109 36.625 11.601 -7.755 0.012 +ATOM 209 CB GLN A 109 38.519 11.075 -8.594 0.001 +ATOM 210 CA LYS A 110 34.037 8.903 -8.441 0.004 +ATOM 211 CB LYS A 110 31.710 9.929 -9.116 0.003 +ATOM 212 CA ILE A 111 33.334 5.291 -7.401 0.006 +ATOM 213 CB ILE A 111 33.921 4.247 -6.091 0.001 +ATOM 214 CA THR A 112 30.306 3.398 -8.628 0.000 +ATOM 215 CB THR A 112 29.594 3.820 -9.735 0.005 +ATOM 216 CA ILE A 113 29.115 0.050 -7.182 0.009 +ATOM 217 CB ILE A 113 29.833 0.249 -5.580 0.003 +ATOM 218 CA LYS A 114 26.582 -2.336 -8.663 0.004 +ATOM 219 CB LYS A 114 27.762 -4.146 -10.103 0.003 +ATOM 220 CA ALA A 115 23.591 -3.134 -6.420 0.008 +ATOM 221 CB ALA A 115 22.962 -2.947 -6.769 0.001 +ATOM 222 CA SER A 116 24.586 -6.768 -6.402 0.001 +ATOM 223 CB SER A 116 24.957 -7.217 -7.427 0.006 +ATOM 224 CA SER A 117 27.891 -5.969 -4.746 0.003 +ATOM 225 CB SER A 117 28.552 -5.271 -5.364 0.002 +ATOM 226 CA GLY A 118 28.284 -6.203 -0.982 0.000 +ATOM 227 CA LEU A 119 27.325 -9.020 1.390 0.001 +ATOM 228 CB LEU A 119 28.184 -8.832 3.079 0.007 +ATOM 229 CA ASN A 120 24.841 -11.765 0.441 0.057 +ATOM 230 CB ASN A 120 25.373 -13.439 0.662 0.011 +ATOM 231 CA GLU A 121 21.715 -12.179 2.493 0.043 +ATOM 232 CB GLU A 121 20.241 -12.924 1.856 0.003 +ATOM 233 CA ASP A 122 23.296 -14.867 4.644 0.035 +ATOM 234 CB ASP A 122 22.746 -16.513 4.225 0.004 +ATOM 235 CA GLU A 123 26.468 -12.794 5.314 0.026 +ATOM 236 CB GLU A 123 27.702 -13.054 3.316 0.008 +ATOM 237 CA ILE A 124 24.296 -9.775 6.095 0.077 +ATOM 238 CB ILE A 124 22.981 -9.424 4.925 0.009 +ATOM 239 CA GLN A 125 22.589 -11.865 8.614 0.081 +ATOM 240 CB GLN A 125 21.495 -13.373 8.530 0.007 +ATOM 241 CA LYS A 126 26.048 -12.647 10.003 0.036 +ATOM 242 CB LYS A 126 28.477 -13.755 9.858 0.002 +ATOM 243 CA MET A 127 27.019 -8.957 9.978 0.027 +ATOM 244 CB MET A 127 28.906 -9.238 9.807 0.004 +ATOM 245 CA VAL A 128 24.082 -8.513 12.442 0.034 +ATOM 246 CB VAL A 128 22.729 -8.212 12.122 0.008 +ATOM 247 CA ARG A 129 24.770 -11.811 14.220 0.019 +ATOM 248 CB ARG A 129 23.978 -14.388 12.714 0.002 +ATOM 249 CA ASP A 130 28.349 -10.759 14.929 0.007 +ATOM 250 CB ASP A 130 29.369 -11.838 14.026 0.006 +ATOM 251 CA ALA A 131 27.840 -7.050 15.518 0.077 +ATOM 252 CB ALA A 131 27.497 -6.651 15.076 0.011 +ATOM 253 CA GLU A 132 25.606 -7.840 18.482 0.041 +ATOM 254 CB GLU A 132 23.929 -8.453 18.295 0.005 +ATOM 255 CA ALA A 133 28.073 -10.446 19.547 0.030 +ATOM 256 CB ALA A 133 28.080 -11.111 19.220 0.017 +ATOM 257 CA ASN A 134 30.935 -7.926 19.876 0.013 +ATOM 258 CB ASN A 134 31.748 -9.040 18.724 0.002 +ATOM 259 CA ALA A 135 28.828 -4.876 20.727 0.049 +ATOM 260 CB ALA A 135 28.152 -4.967 20.967 0.037 +ATOM 261 CA GLU A 136 30.796 -4.392 23.889 0.043 +ATOM 262 CB GLU A 136 31.078 -5.614 25.221 0.010 +ATOM 263 CA ALA A 137 34.058 -4.865 21.983 0.006 +ATOM 264 CB ALA A 137 34.229 -5.552 21.805 0.025 +ATOM 265 CA ASP A 138 33.016 -2.269 19.471 0.010 +ATOM 266 CB ASP A 138 32.477 -3.200 18.215 0.005 +ATOM 267 CA ARG A 139 32.276 -0.136 22.505 0.000 +ATOM 268 CB ARG A 139 30.306 1.114 24.539 0.003 +ATOM 269 CA LYS A 140 35.844 -0.635 23.690 0.039 +ATOM 270 CB LYS A 140 36.088 -1.706 25.931 0.001 +ATOM 271 CA PHE A 141 37.439 -0.336 20.283 0.070 +ATOM 272 CB PHE A 141 37.988 0.134 18.063 0.000 +ATOM 273 CA GLU A 142 35.726 2.853 19.545 0.050 +ATOM 274 CB GLU A 142 33.962 3.319 19.780 0.015 +ATOM 275 CA GLU A 143 36.643 3.965 23.136 0.019 +ATOM 276 CB GLU A 143 36.135 3.381 25.359 0.011 +ATOM 277 CA LEU A 144 40.386 3.730 22.572 0.005 +ATOM 278 CB LEU A 144 41.647 2.341 22.147 0.004 +ATOM 279 CA VAL A 145 39.860 5.362 19.195 0.010 +ATOM 280 CB VAL A 145 39.764 4.847 17.901 0.005 +ATOM 281 CA GLN A 146 38.447 8.568 20.614 0.007 +ATOM 282 CB GLN A 146 36.680 9.690 21.475 0.001 +ATOM 283 CA THR A 147 40.794 8.616 23.597 0.115 +ATOM 284 CB THR A 147 41.470 7.729 24.544 0.001 +ATOM 285 CA ARG A 148 43.896 8.353 21.507 0.127 +ATOM 286 CB ARG A 148 44.189 6.806 19.351 0.014 +ATOM 287 CA ASN A 149 42.401 10.499 18.687 0.020 +ATOM 288 CB ASN A 149 41.660 9.898 17.358 0.002 +ATOM 289 CA GLN A 150 42.062 13.270 21.251 0.008 +ATOM 290 CB GLN A 150 40.297 12.859 22.685 0.002 +ATOM 291 CA GLY A 151 45.745 12.921 22.227 0.020 +ATOM 292 CA ASP A 152 46.689 13.132 18.574 0.002 +ATOM 293 CB ASP A 152 46.929 12.701 16.912 0.002 +ATOM 294 CA HIS A 153 45.108 16.550 18.705 0.009 +ATOM 295 CB HIS A 153 43.796 18.161 19.170 0.006 +ATOM 296 CA LEU A 154 46.998 17.172 21.957 0.000 +ATOM 297 CB LEU A 154 46.677 16.997 23.890 0.007 +ATOM 298 CA LEU A 155 50.255 16.092 20.350 0.009 +ATOM 299 CB LEU A 155 51.498 14.717 19.877 0.005 +ATOM 300 CA HIS A 156 49.647 18.105 17.181 0.009 +ATOM 301 CB HIS A 156 49.249 18.295 15.073 0.003 +ATOM 302 CA SER A 157 48.347 21.168 19.019 0.005 +ATOM 303 CB SER A 157 47.225 21.230 19.281 0.003 +ATOM 304 CA THR A 158 51.031 21.012 21.653 0.019 +ATOM 305 CB THR A 158 51.461 21.449 22.799 0.007 +ATOM 306 CA ARG A 159 53.852 20.454 19.177 0.107 +ATOM 307 CB ARG A 159 54.977 17.518 18.738 0.002 +ATOM 308 CA LYS A 160 53.218 23.569 17.138 0.041 +ATOM 309 CB LYS A 160 51.375 24.086 16.751 0.017 +ATOM 310 CA GLN A 161 52.015 25.463 20.332 0.055 +ATOM 311 CB GLN A 161 49.962 25.270 21.259 0.004 +ATOM 312 CA VAL A 162 55.358 25.598 22.024 0.136 +ATOM 313 CB VAL A 162 56.103 24.347 22.210 0.006 +ATOM 314 CA GLU A 163 57.017 26.321 18.798 0.225 +ATOM 315 CB GLU A 163 56.916 26.115 16.949 0.022 +ATOM 316 CA GLU A 164 55.157 29.555 18.518 0.054 +ATOM 317 CB GLU A 164 53.326 29.815 18.117 0.014 +ATOM 318 CA ALA A 165 55.814 30.453 22.168 0.010 +ATOM 319 CB ALA A 165 55.616 29.940 22.632 0.023 +ATOM 320 CA GLY A 166 59.519 30.066 21.298 0.004 +ATOM 321 CA ASP A 167 61.368 32.337 23.704 0.007 +ATOM 322 CB ASP A 167 62.798 32.821 22.937 0.008 +ATOM 323 CA LYS A 168 58.124 33.066 25.483 0.003 +ATOM 324 CB LYS A 168 56.274 34.316 24.120 0.000 +ATOM 325 CA LEU A 169 58.236 29.642 27.074 0.000 +ATOM 326 CB LEU A 169 57.647 27.865 26.663 0.002 +ATOM 327 CA PRO A 170 60.338 28.947 30.193 0.002 +ATOM 328 CB PRO A 170 59.271 29.494 30.803 0.006 +ATOM 329 CA ALA A 171 63.127 26.399 29.749 0.011 +ATOM 330 CB ALA A 171 63.840 26.456 29.958 0.020 +ATOM 331 CA ASP A 172 61.853 24.427 32.766 0.013 +ATOM 332 CB ASP A 172 62.512 25.062 34.269 0.002 +ATOM 333 CA ASP A 173 58.436 24.397 31.156 0.002 +ATOM 334 CB ASP A 173 57.664 25.707 31.921 0.002 +ATOM 335 CA LYS A 174 59.920 23.568 27.746 0.001 +ATOM 336 CB LYS A 174 60.884 23.836 25.385 0.001 +ATOM 337 CA THR A 175 61.780 20.527 29.098 0.008 +ATOM 338 CB THR A 175 62.974 20.582 29.786 0.002 +ATOM 339 CA ALA A 176 58.826 18.919 30.843 0.003 +ATOM 340 CB ALA A 176 58.559 19.149 31.519 0.014 +ATOM 341 CA ILE A 177 56.587 19.291 27.802 0.027 +ATOM 342 CB ILE A 177 56.043 20.664 28.628 0.004 +ATOM 343 CA GLU A 178 59.210 17.977 25.453 0.003 +ATOM 344 CB GLU A 178 60.129 19.511 23.957 0.001 +ATOM 345 CA SER A 179 59.501 14.834 27.586 0.003 +ATOM 346 CB SER A 179 60.226 15.029 28.484 0.005 +ATOM 347 CA ALA A 180 55.727 14.693 27.965 0.001 +ATOM 348 CB ALA A 180 55.299 14.991 28.467 0.011 +ATOM 349 CA LEU A 181 55.244 15.006 24.203 0.000 +ATOM 350 CB LEU A 181 54.794 16.791 23.514 0.002 +ATOM 351 CA THR A 182 57.693 12.214 23.529 0.001 +ATOM 352 CB THR A 182 59.071 12.188 23.468 0.000 +ATOM 353 CA ALA A 183 55.922 9.937 26.002 0.004 +ATOM 354 CB ALA A 183 55.868 10.086 26.724 0.009 +ATOM 355 CA LEU A 184 52.582 10.763 24.411 0.003 +ATOM 356 CB LEU A 184 51.035 11.896 24.220 0.004 +ATOM 357 CA GLU A 185 53.965 10.007 20.964 0.004 +ATOM 358 CB GLU A 185 55.115 10.662 19.091 0.007 +ATOM 359 CA THR A 186 55.094 6.611 22.183 0.005 +ATOM 360 CB THR A 186 56.217 6.279 22.886 0.002 +ATOM 361 CA ALA A 187 51.804 6.081 24.039 0.006 +ATOM 362 CB ALA A 187 51.499 6.454 24.582 0.056 +ATOM 363 CA LEU A 188 49.925 6.776 20.832 0.004 +ATOM 364 CB LEU A 188 49.326 8.608 20.668 0.004 +ATOM 365 CA LYS A 189 51.845 4.014 19.073 0.003 +ATOM 366 CB LYS A 189 54.007 4.922 18.033 0.001 +ATOM 367 CA GLY A 190 50.220 1.299 21.127 0.001 +ATOM 368 CA GLU A 191 46.881 -0.015 22.380 0.003 +ATOM 369 CB GLU A 191 46.414 -0.908 20.407 0.003 +ATOM 370 CA ASP A 192 46.656 0.811 26.053 0.026 +ATOM 371 CB ASP A 192 47.416 0.594 27.584 0.001 +ATOM 372 CA LYS A 193 43.979 3.513 26.553 0.015 +ATOM 373 CB LYS A 193 41.443 3.943 27.134 0.005 +ATOM 374 CA ALA A 194 44.996 4.081 30.144 0.002 +ATOM 375 CB ALA A 194 45.019 3.550 30.667 0.004 +ATOM 376 CA ALA A 195 48.587 4.592 28.986 0.001 +ATOM 377 CB ALA A 195 49.041 4.133 28.608 0.001 +ATOM 378 CA ILE A 196 47.438 7.126 26.421 0.017 +ATOM 379 CB ILE A 196 46.953 6.418 24.892 0.006 +ATOM 380 CA GLU A 197 45.285 8.727 29.091 0.008 +ATOM 381 CB GLU A 197 43.155 7.764 29.433 0.001 +ATOM 382 CA ALA A 198 48.055 8.535 31.689 0.007 +ATOM 383 CB ALA A 198 48.590 8.082 31.834 0.048 +ATOM 384 CA LYS A 199 50.479 10.582 29.602 0.008 +ATOM 385 CB LYS A 199 52.158 9.041 28.757 0.031 +ATOM 386 CA MET A 200 47.794 12.888 28.332 0.003 +ATOM 387 CB MET A 200 46.105 12.501 27.003 0.026 +ATOM 388 CA GLN A 201 47.309 13.895 31.930 0.027 +ATOM 389 CB GLN A 201 46.703 12.865 33.863 0.002 +ATOM 390 CA GLU A 202 51.104 14.162 32.185 0.003 +ATOM 391 CB GLU A 202 53.272 13.427 32.096 0.002 +ATOM 392 CA LEU A 203 51.050 16.718 29.388 0.007 +ATOM 393 CB LEU A 203 50.961 16.409 27.492 0.001 +ATOM 394 CA ALA A 204 48.123 18.449 31.094 0.003 +ATOM 395 CB ALA A 204 47.452 18.168 31.216 0.002 +ATOM 396 CA GLN A 205 50.053 18.429 34.365 0.005 +ATOM 397 CB GLN A 205 49.462 16.655 35.705 0.007 +ATOM 398 CA VAL A 206 52.958 20.328 32.876 0.014 +ATOM 399 CB VAL A 206 53.852 19.306 32.612 0.005 +ATOM 400 CA SER A 207 51.527 22.564 30.179 0.010 +ATOM 401 CB SER A 207 51.452 21.912 29.260 0.006 +ATOM 402 CA GLN A 208 50.168 25.210 32.513 0.002 +ATOM 403 CB GLN A 208 49.151 25.567 34.545 0.000 +ATOM 404 CA LYS A 209 52.418 28.043 31.356 0.005 +ATOM 405 CB LYS A 209 53.837 30.092 31.428 0.000 +ATOM 406 CA LEU A 210 52.186 27.081 27.685 0.004 +ATOM 407 CB LEU A 210 52.087 26.431 25.903 0.013 +ATOM 408 CA MET A 211 48.408 27.247 27.754 0.021 +ATOM 409 CB MET A 211 47.864 25.294 27.427 0.009 +ATOM 410 CA GLU A 212 48.689 30.663 29.342 0.011 +ATOM 411 CB GLU A 212 50.067 32.068 30.638 0.003 +ATOM 412 CA ILE A 213 50.972 31.863 26.530 0.002 +ATOM 413 CB ILE A 213 52.733 31.736 26.822 0.018 +ATOM 414 CA ALA A 214 49.078 29.986 23.817 0.001 +ATOM 415 CB ALA A 214 48.997 29.242 23.727 0.018 +ATOM 416 CA GLN A 215 45.822 31.533 25.068 0.002 +ATOM 417 CB GLN A 215 44.466 32.523 26.582 0.000 +TER +ATOM 418 CA ASN B 1 35.706 17.090 12.458 0.000 +ATOM 419 CB ASN B 1 35.731 18.663 13.057 0.002 +ATOM 420 CA ARG B 2 36.567 13.541 11.451 0.000 +ATOM 421 CB ARG B 2 35.629 11.287 13.294 0.001 +ATOM 422 CA LEU B 3 39.865 12.906 9.724 0.006 +ATOM 423 CB LEU B 3 40.903 14.114 10.737 0.001 +ATOM 424 CA LEU B 4 40.158 9.689 7.741 0.021 +ATOM 425 CB LEU B 4 38.584 9.474 8.691 0.059 +ATOM 426 CA LEU B 5 43.575 9.031 6.292 0.017 +ATOM 427 CB LEU B 5 44.539 7.847 7.596 0.012 +ATOM 428 CA THR B 6 46.044 8.683 3.358 0.005 +ATOM 429 CB THR B 6 47.016 9.650 2.778 0.005 +ATOM 430 CA GLY B 7 47.009 5.481 1.454 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.00 ENERGY 6.58462E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.002 +ATOM 2 CB VAL A 1 2.530 0.549 -0.260 0.000 +ATOM 3 CA LEU A 2 3.483 -3.755 0.000 0.001 +ATOM 4 CB LEU A 2 2.767 -5.386 -0.971 0.002 +ATOM 5 CA LEU A 3 7.233 -3.777 0.420 0.003 +ATOM 6 CB LEU A 3 7.759 -4.460 -0.889 0.005 +ATOM 7 CA LEU A 4 10.052 -1.239 0.414 0.000 +ATOM 8 CB LEU A 4 9.663 0.020 1.956 0.002 +ATOM 9 CA ASP A 5 13.510 -1.245 -1.164 0.002 +ATOM 10 CB ASP A 5 13.275 -0.986 -2.868 0.001 +ATOM 11 CA VAL A 6 15.852 -0.876 1.815 0.001 +ATOM 12 CB VAL A 6 15.004 -1.321 2.827 0.014 +ATOM 13 CA THR A 7 19.579 -1.053 2.573 0.002 +ATOM 14 CB THR A 7 20.291 0.132 2.774 0.002 +ATOM 15 CA PRO A 8 20.115 -4.112 4.762 0.003 +ATOM 16 CB PRO A 8 20.643 -4.493 3.548 0.006 +ATOM 17 CA LEU A 9 23.420 -2.876 6.200 0.003 +ATOM 18 CB LEU A 9 24.445 -4.514 6.521 0.000 +ATOM 19 CA SER A 10 25.051 0.390 6.948 0.002 +ATOM 20 CB SER A 10 25.054 0.615 8.036 0.001 +ATOM 21 CA LEU A 11 26.986 2.181 4.203 0.002 +ATOM 22 CB LEU A 11 26.167 1.571 2.600 0.002 +ATOM 23 CA GLY A 12 30.478 3.422 5.119 0.001 +ATOM 24 CA ILE A 13 33.944 5.231 5.140 0.001 +ATOM 25 CB ILE A 13 33.348 6.623 6.065 0.001 +ATOM 26 CA GLU A 14 37.114 4.954 7.395 0.001 +ATOM 27 CB GLU A 14 38.918 3.364 7.402 0.001 +ATOM 28 CA THR A 15 38.698 6.209 10.396 0.001 +ATOM 29 CB THR A 15 38.357 6.468 11.502 0.008 +ATOM 30 CA MET A 16 42.140 7.573 11.517 0.002 +ATOM 31 CB MET A 16 42.608 9.512 12.292 0.001 +ATOM 32 CA GLY A 17 42.869 4.430 13.597 0.004 +ATOM 33 CA GLY A 18 40.312 2.251 11.936 0.003 +ATOM 34 CA VAL A 19 36.616 2.847 12.644 0.007 +ATOM 35 CB VAL A 19 36.016 3.752 13.570 0.007 +ATOM 36 CA MET A 20 33.965 3.053 9.824 0.005 +ATOM 37 CB MET A 20 32.049 2.077 9.047 0.004 +ATOM 38 CA THR A 21 31.712 5.916 10.681 0.003 +ATOM 39 CB THR A 21 30.749 6.679 11.022 0.001 +ATOM 40 CA THR A 22 28.489 5.525 8.524 0.001 +ATOM 41 CB THR A 22 27.446 4.910 9.203 0.022 +ATOM 42 CA LEU A 23 26.985 7.814 5.877 0.004 +ATOM 43 CB LEU A 23 28.493 8.700 5.095 0.001 +ATOM 44 CA ILE A 24 24.055 5.480 5.285 0.002 +ATOM 45 CB ILE A 24 23.518 5.722 3.581 0.003 +ATOM 46 CA ALA A 25 22.196 3.786 8.107 0.001 +ATOM 47 CB ALA A 25 21.884 4.270 8.581 0.005 +ATOM 48 CA LYS A 26 20.618 0.319 8.567 0.006 +ATOM 49 CB LYS A 26 20.405 -1.782 10.143 0.001 +ATOM 50 CA ASN A 27 17.222 -0.327 6.898 0.002 +ATOM 51 CB ASN A 27 16.966 -1.543 8.148 0.001 +ATOM 52 CA THR A 28 17.373 2.979 5.081 0.004 +ATOM 53 CB THR A 28 18.272 4.045 5.278 0.006 +ATOM 54 CA THR A 29 14.861 3.186 2.243 0.000 +ATOM 55 CB THR A 29 13.586 3.541 2.497 0.001 +ATOM 56 CA ILE A 30 16.354 3.663 -1.322 0.002 +ATOM 57 CB ILE A 30 17.460 2.385 -1.778 0.001 +ATOM 58 CA PRO A 31 16.607 6.838 -3.207 0.002 +ATOM 59 CB PRO A 31 15.648 6.579 -4.060 0.003 +ATOM 60 CA THR A 32 19.056 8.295 -0.696 0.003 +ATOM 61 CB THR A 32 19.175 7.509 0.406 0.001 +ATOM 62 CA LYS A 33 21.602 11.060 -0.869 0.003 +ATOM 63 CB LYS A 33 22.439 12.848 -2.606 0.000 +ATOM 64 CA HIS A 34 23.555 11.481 2.417 0.001 +ATOM 65 CB HIS A 34 22.111 10.414 3.649 0.004 +ATOM 66 CA SER A 35 26.530 13.748 3.176 0.004 +ATOM 67 CB SER A 35 26.461 14.297 2.233 0.012 +ATOM 68 CA GLN A 36 29.475 14.412 5.403 0.003 +ATOM 69 CB GLN A 36 29.749 13.434 7.503 0.005 +ATOM 70 CA VAL A 37 32.400 16.556 6.268 0.004 +ATOM 71 CB VAL A 37 32.613 17.763 5.889 0.005 +ATOM 72 CA PHE A 38 35.686 15.007 7.352 0.001 +ATOM 73 CB PHE A 38 34.537 13.168 6.296 0.002 +ATOM 74 CA SER A 39 39.223 16.200 6.834 0.001 +ATOM 75 CB SER A 39 39.651 17.225 6.746 0.005 +ATOM 76 CA THR A 40 42.885 15.300 6.209 0.003 +ATOM 77 CB THR A 40 43.938 16.035 5.633 0.009 +ATOM 78 CA ALA A 41 44.765 13.835 9.170 0.002 +ATOM 79 CB ALA A 41 44.670 13.156 9.059 0.009 +ATOM 80 CA GLU A 42 48.155 15.385 8.719 0.001 +ATOM 81 CB GLU A 42 49.263 14.270 7.972 0.002 +ATOM 82 CA ASP A 43 50.044 18.514 7.666 0.008 +ATOM 83 CB ASP A 43 50.225 19.307 9.223 0.003 +ATOM 84 CA ASN A 44 50.526 18.664 3.944 0.004 +ATOM 85 CB ASN A 44 51.838 19.248 3.114 0.004 +ATOM 86 CA GLN A 45 48.577 15.431 3.456 0.010 +ATOM 87 CB GLN A 45 47.294 13.750 4.329 0.005 +ATOM 88 CA SER A 46 48.654 15.755 -0.286 0.007 +ATOM 89 CB SER A 46 49.184 15.690 -1.220 0.002 +ATOM 90 CA ALA A 47 46.147 13.236 -1.322 0.005 +ATOM 91 CB ALA A 47 46.407 13.302 -2.050 0.015 +ATOM 92 CA VAL A 48 45.202 9.613 -1.380 0.002 +ATOM 93 CB VAL A 48 44.348 10.368 -0.317 0.003 +ATOM 94 CA SER A 49 42.385 7.961 0.375 0.000 +ATOM 95 CB SER A 49 42.866 6.955 0.787 0.002 +ATOM 96 CA ILE A 50 38.984 6.351 0.683 0.002 +ATOM 97 CB ILE A 50 37.924 7.485 0.004 0.000 +ATOM 98 CA HIS A 51 37.682 2.688 1.340 0.002 +ATOM 99 CB HIS A 51 38.294 0.890 2.673 0.003 +ATOM 100 CA VAL A 52 34.039 1.834 1.122 0.002 +ATOM 101 CB VAL A 52 33.112 2.455 0.494 0.001 +ATOM 102 CA LEU A 53 32.589 -0.528 3.746 0.000 +ATOM 103 CB LEU A 53 33.979 -0.970 5.002 0.003 +ATOM 104 CA GLN A 54 29.084 -2.030 4.054 0.008 +ATOM 105 CB GLN A 54 27.641 -3.570 3.076 0.001 +ATOM 106 CA GLY A 55 28.196 -2.305 7.653 0.003 +ATOM 107 CA GLU A 56 27.659 -3.052 11.301 0.005 +ATOM 108 CB GLU A 56 25.435 -2.650 11.163 0.005 +ATOM 109 CA ARG A 57 31.154 -3.192 12.813 0.003 +ATOM 110 CB ARG A 57 31.946 -5.886 14.076 0.005 +ATOM 111 CA LYS A 58 32.897 -0.203 14.364 0.005 +ATOM 112 CB LYS A 58 31.037 0.148 15.921 0.000 +ATOM 113 CA ARG A 59 36.304 -1.697 13.504 0.005 +ATOM 114 CB ARG A 59 38.527 -3.235 15.090 0.001 +ATOM 115 CA ALA A 60 36.510 -0.950 9.760 0.002 +ATOM 116 CB ALA A 60 36.987 -0.436 9.488 0.012 +ATOM 117 CA ALA A 61 38.434 -4.133 9.112 0.003 +ATOM 118 CB ALA A 61 39.058 -4.145 9.517 0.002 +ATOM 119 CA ASP A 62 35.453 -6.066 10.475 0.000 +ATOM 120 CB ASP A 62 35.868 -6.234 12.147 0.004 +ATOM 121 CA ASN A 63 33.096 -4.738 7.783 0.001 +ATOM 122 CB ASN A 63 32.526 -3.401 8.693 0.005 +ATOM 123 CA LYS A 64 32.830 -5.650 4.078 0.003 +ATOM 124 CB LYS A 64 32.145 -6.940 2.024 0.005 +ATOM 125 CA SER A 65 35.097 -3.430 1.979 0.007 +ATOM 126 CB SER A 65 36.185 -3.450 1.625 0.002 +ATOM 127 CA LEU A 66 33.168 -2.583 -1.176 0.003 +ATOM 128 CB LEU A 66 31.313 -2.589 -0.633 0.013 +ATOM 129 CA GLY A 67 36.186 -0.836 -2.628 0.002 +ATOM 130 CA GLN A 68 38.824 1.829 -2.804 0.001 +ATOM 131 CB GLN A 68 40.629 1.774 -1.412 0.002 +ATOM 132 CA PHE A 69 39.279 5.456 -3.735 0.004 +ATOM 133 CB PHE A 69 37.542 6.821 -4.539 0.005 +ATOM 134 CA ASN A 70 41.747 8.272 -4.306 0.001 +ATOM 135 CB ASN A 70 43.158 7.512 -3.753 0.001 +ATOM 136 CA LEU A 71 41.010 11.918 -4.896 0.000 +ATOM 137 CB LEU A 71 40.126 13.596 -4.372 0.000 +ATOM 138 CA ASP A 72 44.330 13.853 -5.113 0.004 +ATOM 139 CB ASP A 72 45.267 13.355 -6.533 0.001 +ATOM 140 CA GLY A 73 45.754 17.420 -5.387 0.010 +ATOM 141 CA ILE A 74 45.059 18.836 -2.011 0.005 +ATOM 142 CB ILE A 74 45.980 18.592 -0.538 0.002 +ATOM 143 CA ASN A 75 46.794 22.287 -1.593 0.002 +ATOM 144 CB ASN A 75 46.195 23.052 -3.046 0.008 +ATOM 145 CA PRO A 76 49.170 22.434 1.323 0.003 +ATOM 146 CB PRO A 76 49.875 23.035 0.358 0.010 +ATOM 147 CA ALA A 77 47.193 23.078 4.460 0.003 +ATOM 148 CB ALA A 77 46.503 23.146 4.306 0.017 +ATOM 149 CA PRO A 78 47.310 22.325 8.205 0.001 +ATOM 150 CB PRO A 78 47.132 23.552 8.285 0.002 +ATOM 151 CA ARG A 79 45.708 19.255 9.661 0.008 +ATOM 152 CB ARG A 79 45.640 17.411 12.187 0.001 +ATOM 153 CA GLY A 80 41.903 19.282 9.774 0.002 +ATOM 154 CA MET A 81 41.488 22.267 7.524 0.006 +ATOM 155 CB MET A 81 42.321 24.112 8.117 0.003 +ATOM 156 CA PRO A 82 40.575 20.791 4.028 0.006 +ATOM 157 CB PRO A 82 41.852 20.609 4.013 0.007 +ATOM 158 CA GLN A 83 37.032 19.925 3.948 0.001 +ATOM 159 CB GLN A 83 36.258 22.063 3.610 0.007 +ATOM 160 CA ILE A 84 36.503 17.788 0.786 0.002 +ATOM 161 CB ILE A 84 37.700 16.517 0.664 0.001 +ATOM 162 CA GLU A 85 32.833 16.682 0.207 0.004 +ATOM 163 CB GLU A 85 30.749 17.636 -0.130 0.001 +ATOM 164 CA VAL A 86 30.715 13.687 0.532 0.002 +ATOM 165 CB VAL A 86 31.244 12.492 -0.005 0.003 +ATOM 166 CA THR A 87 27.668 12.052 -0.906 0.002 +ATOM 167 CB THR A 87 27.163 12.960 -1.570 0.002 +ATOM 168 CA PHE A 88 26.726 8.406 -0.554 0.001 +ATOM 169 CB PHE A 88 28.301 6.998 0.639 0.001 +ATOM 170 CA ASP A 89 24.124 8.276 -3.288 0.003 +ATOM 171 CB ASP A 89 23.483 9.101 -4.555 0.001 +ATOM 172 CA ILE A 90 21.933 5.188 -3.865 0.001 +ATOM 173 CB ILE A 90 22.084 3.999 -2.598 0.003 +ATOM 174 CA ASP A 91 19.655 5.535 -6.873 0.003 +ATOM 175 CB ASP A 91 20.436 4.954 -8.383 0.006 +ATOM 176 CA ALA A 92 16.414 3.720 -7.708 0.006 +ATOM 177 CB ALA A 92 15.845 3.989 -8.157 0.008 +ATOM 178 CA ASP A 93 18.258 0.993 -9.600 0.001 +ATOM 179 CB ASP A 93 18.380 1.436 -11.309 0.002 +ATOM 180 CA GLY A 94 20.123 0.214 -6.368 0.001 +ATOM 181 CA ILE A 95 23.330 1.829 -7.536 0.001 +ATOM 182 CB ILE A 95 23.606 1.606 -9.281 0.001 +ATOM 183 CA LEU A 96 25.793 3.123 -4.949 0.002 +ATOM 184 CB LEU A 96 26.632 3.249 -3.181 0.002 +ATOM 185 CA HIS A 97 27.521 6.326 -6.203 0.000 +ATOM 186 CB HIS A 97 26.258 6.378 -8.076 0.001 +ATOM 187 CA VAL A 98 30.370 7.819 -4.312 0.004 +ATOM 188 CB VAL A 98 31.097 7.345 -3.248 0.009 +ATOM 189 CA SER A 99 32.081 11.218 -4.639 0.002 +ATOM 190 CB SER A 99 31.550 11.869 -5.391 0.003 +ATOM 191 CA ALA A 100 34.829 13.749 -3.819 0.000 +ATOM 192 CB ALA A 100 35.309 13.945 -4.261 0.010 +ATOM 193 CA LYS A 101 35.280 17.475 -3.511 0.000 +ATOM 194 CB LYS A 101 33.215 18.364 -4.723 0.000 +ATOM 195 CA ASP A 102 36.161 21.190 -3.979 0.001 +ATOM 196 CB ASP A 102 36.778 22.706 -4.376 0.005 +ATOM 197 CA LYS A 103 35.500 23.585 -1.134 0.003 +ATOM 198 CB LYS A 103 33.742 22.258 -0.047 0.002 +ATOM 199 CA ASN A 104 38.931 24.377 -2.437 0.004 +ATOM 200 CB ASN A 104 40.697 24.864 -2.275 0.004 +ATOM 201 CA SER A 105 40.412 23.041 -5.703 0.004 +ATOM 202 CB SER A 105 41.058 22.440 -6.260 0.006 +ATOM 203 CA GLY A 106 37.519 21.758 -7.742 0.001 +ATOM 204 CA LYS A 107 38.616 18.103 -7.684 0.003 +ATOM 205 CB LYS A 107 41.093 18.400 -8.320 0.001 +ATOM 206 CA GLU A 108 36.069 15.339 -7.982 0.006 +ATOM 207 CB GLU A 108 33.847 14.901 -7.943 0.002 +ATOM 208 CA GLN A 109 36.626 11.626 -7.754 0.002 +ATOM 209 CB GLN A 109 38.510 11.100 -8.586 0.009 +ATOM 210 CA LYS A 110 34.036 8.925 -8.429 0.002 +ATOM 211 CB LYS A 110 31.700 9.956 -9.105 0.002 +ATOM 212 CA ILE A 111 33.329 5.325 -7.400 0.001 +ATOM 213 CB ILE A 111 33.913 4.274 -6.090 0.001 +ATOM 214 CA THR A 112 30.291 3.425 -8.630 0.002 +ATOM 215 CB THR A 112 29.584 3.852 -9.737 0.004 +ATOM 216 CA ILE A 113 29.113 0.076 -7.182 0.002 +ATOM 217 CB ILE A 113 29.829 0.274 -5.577 0.001 +ATOM 218 CA LYS A 114 26.567 -2.294 -8.663 0.004 +ATOM 219 CB LYS A 114 27.753 -4.115 -10.112 0.003 +ATOM 220 CA ALA A 115 23.584 -3.117 -6.426 0.006 +ATOM 221 CB ALA A 115 22.954 -2.924 -6.776 0.005 +ATOM 222 CA SER A 116 24.578 -6.750 -6.398 0.003 +ATOM 223 CB SER A 116 24.945 -7.191 -7.428 0.003 +ATOM 224 CA SER A 117 27.885 -5.946 -4.760 0.001 +ATOM 225 CB SER A 117 28.543 -5.251 -5.369 0.004 +ATOM 226 CA GLY A 118 28.279 -6.175 -0.986 0.002 +ATOM 227 CA LEU A 119 27.315 -9.010 1.374 0.003 +ATOM 228 CB LEU A 119 28.179 -8.817 3.078 0.002 +ATOM 229 CA ASN A 120 24.835 -11.747 0.437 0.003 +ATOM 230 CB ASN A 120 25.362 -13.413 0.655 0.002 +ATOM 231 CA GLU A 121 21.683 -12.178 2.467 0.000 +ATOM 232 CB GLU A 121 20.231 -12.906 1.845 0.004 +ATOM 233 CA ASP A 122 23.296 -14.844 4.630 0.002 +ATOM 234 CB ASP A 122 22.742 -16.491 4.212 0.003 +ATOM 235 CA GLU A 123 26.462 -12.774 5.326 0.002 +ATOM 236 CB GLU A 123 27.702 -13.040 3.303 0.006 +ATOM 237 CA ILE A 124 24.285 -9.764 6.083 0.007 +ATOM 238 CB ILE A 124 22.982 -9.410 4.919 0.003 +ATOM 239 CA GLN A 125 22.569 -11.885 8.586 0.005 +ATOM 240 CB GLN A 125 21.489 -13.360 8.516 0.009 +ATOM 241 CA LYS A 126 26.026 -12.634 9.995 0.001 +ATOM 242 CB LYS A 126 28.470 -13.742 9.848 0.003 +ATOM 243 CA MET A 127 27.043 -8.942 9.938 0.003 +ATOM 244 CB MET A 127 28.904 -9.224 9.794 0.005 +ATOM 245 CA VAL A 128 24.057 -8.495 12.447 0.003 +ATOM 246 CB VAL A 128 22.719 -8.196 12.117 0.002 +ATOM 247 CA ARG A 129 24.769 -11.793 14.218 0.004 +ATOM 248 CB ARG A 129 23.971 -14.383 12.704 0.008 +ATOM 249 CA ASP A 130 28.344 -10.748 14.926 0.001 +ATOM 250 CB ASP A 130 29.363 -11.838 14.014 0.005 +ATOM 251 CA ALA A 131 27.828 -7.045 15.516 0.001 +ATOM 252 CB ALA A 131 27.491 -6.653 15.067 0.005 +ATOM 253 CA GLU A 132 25.570 -7.861 18.469 0.000 +ATOM 254 CB GLU A 132 23.922 -8.450 18.288 0.002 +ATOM 255 CA ALA A 133 28.075 -10.424 19.529 0.003 +ATOM 256 CB ALA A 133 28.075 -11.097 19.208 0.005 +ATOM 257 CA ASN A 134 30.929 -7.919 19.866 0.008 +ATOM 258 CB ASN A 134 31.744 -9.035 18.714 0.001 +ATOM 259 CA ALA A 135 28.828 -4.865 20.726 0.004 +ATOM 260 CB ALA A 135 28.147 -4.964 20.943 0.010 +ATOM 261 CA GLU A 136 30.789 -4.423 23.899 0.001 +ATOM 262 CB GLU A 136 31.075 -5.622 25.209 0.005 +ATOM 263 CA ALA A 137 34.048 -4.860 21.978 0.000 +ATOM 264 CB ALA A 137 34.214 -5.540 21.801 0.004 +ATOM 265 CA ASP A 138 33.008 -2.259 19.468 0.003 +ATOM 266 CB ASP A 138 32.466 -3.198 18.204 0.001 +ATOM 267 CA ARG A 139 32.284 -0.136 22.492 0.001 +ATOM 268 CB ARG A 139 30.302 1.113 24.533 0.001 +ATOM 269 CA LYS A 140 35.819 -0.631 23.703 0.001 +ATOM 270 CB LYS A 140 36.079 -1.712 25.928 0.002 +ATOM 271 CA PHE A 141 37.436 -0.334 20.301 0.001 +ATOM 272 CB PHE A 141 37.981 0.136 18.061 0.001 +ATOM 273 CA GLU A 142 35.682 2.846 19.540 0.002 +ATOM 274 CB GLU A 142 33.961 3.320 19.779 0.006 +ATOM 275 CA GLU A 143 36.643 3.970 23.130 0.005 +ATOM 276 CB GLU A 143 36.127 3.376 25.369 0.004 +ATOM 277 CA LEU A 144 40.375 3.748 22.581 0.001 +ATOM 278 CB LEU A 144 41.646 2.344 22.148 0.005 +ATOM 279 CA VAL A 145 39.855 5.357 19.197 0.004 +ATOM 280 CB VAL A 145 39.763 4.850 17.905 0.000 +ATOM 281 CA GLN A 146 38.448 8.562 20.621 0.004 +ATOM 282 CB GLN A 146 36.672 9.688 21.483 0.002 +ATOM 283 CA THR A 147 40.788 8.631 23.602 0.001 +ATOM 284 CB THR A 147 41.465 7.729 24.548 0.007 +ATOM 285 CA ARG A 148 43.889 8.296 21.474 0.003 +ATOM 286 CB ARG A 148 44.183 6.811 19.363 0.005 +ATOM 287 CA ASN A 149 42.393 10.516 18.694 0.000 +ATOM 288 CB ASN A 149 41.652 9.904 17.363 0.001 +ATOM 289 CA GLN A 150 42.065 13.279 21.256 0.002 +ATOM 290 CB GLN A 150 40.287 12.859 22.695 0.001 +ATOM 291 CA GLY A 151 45.740 12.902 22.243 0.002 +ATOM 292 CA ASP A 152 46.682 13.129 18.590 0.000 +ATOM 293 CB ASP A 152 46.924 12.703 16.919 0.001 +ATOM 294 CA HIS A 153 45.106 16.555 18.703 0.003 +ATOM 295 CB HIS A 153 43.786 18.168 19.180 0.007 +ATOM 296 CA LEU A 154 46.989 17.175 21.967 0.003 +ATOM 297 CB LEU A 154 46.673 16.994 23.895 0.007 +ATOM 298 CA LEU A 155 50.245 16.090 20.365 0.002 +ATOM 299 CB LEU A 155 51.486 14.715 19.890 0.002 +ATOM 300 CA HIS A 156 49.641 18.105 17.206 0.004 +ATOM 301 CB HIS A 156 49.239 18.299 15.083 0.002 +ATOM 302 CA SER A 157 48.334 21.169 19.039 0.001 +ATOM 303 CB SER A 157 47.213 21.230 19.299 0.002 +ATOM 304 CA THR A 158 51.021 21.018 21.673 0.004 +ATOM 305 CB THR A 158 51.454 21.443 22.812 0.007 +ATOM 306 CA ARG A 159 53.843 20.465 19.203 0.005 +ATOM 307 CB ARG A 159 54.969 17.520 18.755 0.004 +ATOM 308 CA LYS A 160 53.182 23.561 17.117 0.011 +ATOM 309 CB LYS A 160 51.373 24.094 16.768 0.008 +ATOM 310 CA GLN A 161 52.031 25.468 20.362 0.002 +ATOM 311 CB GLN A 161 49.953 25.271 21.283 0.003 +ATOM 312 CA VAL A 162 55.354 25.622 22.032 0.002 +ATOM 313 CB VAL A 162 56.102 24.348 22.235 0.005 +ATOM 314 CA GLU A 163 56.992 26.306 18.777 0.004 +ATOM 315 CB GLU A 163 56.916 26.118 16.976 0.003 +ATOM 316 CA GLU A 164 55.107 29.545 18.551 0.002 +ATOM 317 CB GLU A 164 53.325 29.820 18.140 0.003 +ATOM 318 CA ALA A 165 55.822 30.445 22.194 0.003 +ATOM 319 CB ALA A 165 55.616 29.941 22.669 0.001 +ATOM 320 CA GLY A 166 59.508 30.061 21.313 0.001 +ATOM 321 CA ASP A 167 61.359 32.340 23.729 0.003 +ATOM 322 CB ASP A 167 62.798 32.823 22.960 0.002 +ATOM 323 CA LYS A 168 58.120 33.066 25.523 0.010 +ATOM 324 CB LYS A 168 56.267 34.315 24.150 0.006 +ATOM 325 CA LEU A 169 58.231 29.640 27.091 0.011 +ATOM 326 CB LEU A 169 57.636 27.862 26.684 0.007 +ATOM 327 CA PRO A 170 60.331 28.938 30.221 0.002 +ATOM 328 CB PRO A 170 59.260 29.483 30.831 0.001 +ATOM 329 CA ALA A 171 63.115 26.387 29.760 0.005 +ATOM 330 CB ALA A 171 63.828 26.456 29.968 0.001 +ATOM 331 CA ASP A 172 61.849 24.414 32.779 0.001 +ATOM 332 CB ASP A 172 62.508 25.050 34.290 0.003 +ATOM 333 CA ASP A 173 58.430 24.377 31.167 0.003 +ATOM 334 CB ASP A 173 57.655 25.695 31.939 0.002 +ATOM 335 CA LYS A 174 59.906 23.567 27.767 0.002 +ATOM 336 CB LYS A 174 60.877 23.836 25.404 0.005 +ATOM 337 CA THR A 175 61.779 20.522 29.106 0.004 +ATOM 338 CB THR A 175 62.968 20.572 29.802 0.003 +ATOM 339 CA ALA A 176 58.817 18.904 30.850 0.003 +ATOM 340 CB ALA A 176 58.550 19.142 31.522 0.004 +ATOM 341 CA ILE A 177 56.584 19.296 27.834 0.001 +ATOM 342 CB ILE A 177 56.039 20.664 28.646 0.003 +ATOM 343 CA GLU A 178 59.201 17.973 25.477 0.003 +ATOM 344 CB GLU A 178 60.119 19.511 23.972 0.007 +ATOM 345 CA SER A 179 59.497 14.823 27.588 0.005 +ATOM 346 CB SER A 179 60.224 15.026 28.497 0.003 +ATOM 347 CA ALA A 180 55.719 14.684 27.979 0.008 +ATOM 348 CB ALA A 180 55.293 14.990 28.488 0.001 +ATOM 349 CA LEU A 181 55.240 15.007 24.214 0.002 +ATOM 350 CB LEU A 181 54.788 16.794 23.527 0.006 +ATOM 351 CA THR A 182 57.685 12.210 23.539 0.001 +ATOM 352 CB THR A 182 59.066 12.186 23.476 0.001 +ATOM 353 CA ALA A 183 55.916 9.935 26.014 0.003 +ATOM 354 CB ALA A 183 55.857 10.079 26.739 0.006 +ATOM 355 CA LEU A 184 52.579 10.759 24.423 0.002 +ATOM 356 CB LEU A 184 51.021 11.893 24.228 0.003 +ATOM 357 CA GLU A 185 53.954 10.007 20.976 0.000 +ATOM 358 CB GLU A 185 55.111 10.664 19.092 0.007 +ATOM 359 CA THR A 186 55.081 6.608 22.189 0.003 +ATOM 360 CB THR A 186 56.213 6.278 22.892 0.001 +ATOM 361 CA ALA A 187 51.806 6.093 24.046 0.004 +ATOM 362 CB ALA A 187 51.497 6.476 24.583 0.002 +ATOM 363 CA LEU A 188 49.915 6.770 20.843 0.005 +ATOM 364 CB LEU A 188 49.317 8.611 20.679 0.007 +ATOM 365 CA LYS A 189 51.834 4.015 19.071 0.002 +ATOM 366 CB LYS A 189 54.002 4.928 18.034 0.002 +ATOM 367 CA GLY A 190 50.217 1.291 21.131 0.009 +ATOM 368 CA GLU A 191 46.868 -0.012 22.369 0.001 +ATOM 369 CB GLU A 191 46.403 -0.904 20.407 0.002 +ATOM 370 CA ASP A 192 46.654 0.803 26.053 0.001 +ATOM 371 CB ASP A 192 47.409 0.588 27.585 0.008 +ATOM 372 CA LYS A 193 43.993 3.515 26.548 0.002 +ATOM 373 CB LYS A 193 41.432 3.942 27.138 0.007 +ATOM 374 CA ALA A 194 44.988 4.077 30.144 0.006 +ATOM 375 CB ALA A 194 45.013 3.542 30.674 0.007 +ATOM 376 CA ALA A 195 48.577 4.586 28.986 0.002 +ATOM 377 CB ALA A 195 49.033 4.125 28.610 0.003 +ATOM 378 CA ILE A 196 47.440 7.121 26.428 0.002 +ATOM 379 CB ILE A 196 46.945 6.420 24.888 0.004 +ATOM 380 CA GLU A 197 45.286 8.734 29.091 0.002 +ATOM 381 CB GLU A 197 43.147 7.759 29.436 0.003 +ATOM 382 CA ALA A 198 48.048 8.520 31.709 0.003 +ATOM 383 CB ALA A 198 48.589 8.057 31.853 0.002 +ATOM 384 CA LYS A 199 50.465 10.571 29.588 0.003 +ATOM 385 CB LYS A 199 52.144 9.037 28.749 0.001 +ATOM 386 CA MET A 200 47.792 12.871 28.360 0.011 +ATOM 387 CB MET A 200 46.102 12.489 27.023 0.002 +ATOM 388 CA GLN A 201 47.296 13.905 31.928 0.003 +ATOM 389 CB GLN A 201 46.694 12.859 33.872 0.007 +ATOM 390 CA GLU A 202 51.086 14.161 32.208 0.002 +ATOM 391 CB GLU A 202 53.260 13.419 32.109 0.001 +ATOM 392 CA LEU A 203 51.042 16.704 29.392 0.006 +ATOM 393 CB LEU A 203 50.955 16.407 27.502 0.001 +ATOM 394 CA ALA A 204 48.112 18.435 31.109 0.001 +ATOM 395 CB ALA A 204 47.442 18.158 31.231 0.006 +ATOM 396 CA GLN A 205 50.043 18.421 34.372 0.001 +ATOM 397 CB GLN A 205 49.448 16.639 35.718 0.001 +ATOM 398 CA VAL A 206 52.961 20.323 32.896 0.000 +ATOM 399 CB VAL A 206 53.849 19.294 32.623 0.006 +ATOM 400 CA SER A 207 51.522 22.573 30.192 0.002 +ATOM 401 CB SER A 207 51.444 21.904 29.269 0.011 +ATOM 402 CA GLN A 208 50.161 25.199 32.524 0.004 +ATOM 403 CB GLN A 208 49.142 25.557 34.565 0.001 +ATOM 404 CA LYS A 209 52.411 28.034 31.381 0.004 +ATOM 405 CB LYS A 209 53.829 30.084 31.453 0.007 +ATOM 406 CA LEU A 210 52.187 27.077 27.714 0.000 +ATOM 407 CB LEU A 210 52.082 26.427 25.934 0.003 +ATOM 408 CA MET A 211 48.395 27.234 27.778 0.001 +ATOM 409 CB MET A 211 47.851 25.293 27.451 0.000 +ATOM 410 CA GLU A 212 48.667 30.657 29.366 0.000 +ATOM 411 CB GLU A 212 50.057 32.064 30.666 0.001 +ATOM 412 CA ILE A 213 50.963 31.854 26.553 0.001 +ATOM 413 CB ILE A 213 52.731 31.737 26.858 0.009 +ATOM 414 CA ALA A 214 49.063 29.984 23.840 0.004 +ATOM 415 CB ALA A 214 48.982 29.232 23.755 0.019 +ATOM 416 CA GLN A 215 45.818 31.527 25.090 0.005 +ATOM 417 CB GLN A 215 44.458 32.519 26.607 0.004 +TER +ATOM 418 CA ASN B 1 35.700 17.091 12.470 0.001 +ATOM 419 CB ASN B 1 35.726 18.673 13.073 0.010 +ATOM 420 CA ARG B 2 36.556 13.556 11.465 0.001 +ATOM 421 CB ARG B 2 35.621 11.295 13.304 0.002 +ATOM 422 CA LEU B 3 39.860 12.910 9.732 0.002 +ATOM 423 CB LEU B 3 40.898 14.128 10.748 0.010 +ATOM 424 CA LEU B 4 40.156 9.722 7.744 0.002 +ATOM 425 CB LEU B 4 38.574 9.493 8.675 0.002 +ATOM 426 CA LEU B 5 43.559 9.039 6.318 0.001 +ATOM 427 CB LEU B 5 44.525 7.860 7.608 0.001 +ATOM 428 CA THR B 6 46.032 8.702 3.360 0.004 +ATOM 429 CB THR B 6 47.008 9.672 2.785 0.009 +ATOM 430 CA GLY B 7 47.004 5.488 1.456 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.10 ENERGY 5.52828E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.001 +ATOM 2 CB VAL A 1 2.522 0.552 -0.265 0.001 +ATOM 3 CA LEU A 2 3.469 -3.752 0.000 0.017 +ATOM 4 CB LEU A 2 2.758 -5.385 -0.959 0.003 +ATOM 5 CA LEU A 3 7.216 -3.773 0.440 0.029 +ATOM 6 CB LEU A 3 7.753 -4.467 -0.884 0.020 +ATOM 7 CA LEU A 4 10.037 -1.229 0.412 0.001 +ATOM 8 CB LEU A 4 9.653 0.029 1.947 0.005 +ATOM 9 CA ASP A 5 13.503 -1.246 -1.166 0.002 +ATOM 10 CB ASP A 5 13.266 -0.991 -2.871 0.001 +ATOM 11 CA VAL A 6 15.846 -0.872 1.812 0.001 +ATOM 12 CB VAL A 6 15.006 -1.312 2.825 0.012 +ATOM 13 CA THR A 7 19.571 -1.040 2.569 0.001 +ATOM 14 CB THR A 7 20.285 0.140 2.772 0.002 +ATOM 15 CA PRO A 8 20.105 -4.102 4.777 0.003 +ATOM 16 CB PRO A 8 20.633 -4.489 3.551 0.005 +ATOM 17 CA LEU A 9 23.413 -2.860 6.200 0.002 +ATOM 18 CB LEU A 9 24.434 -4.496 6.526 0.001 +ATOM 19 CA SER A 10 25.045 0.418 6.949 0.003 +ATOM 20 CB SER A 10 25.047 0.639 8.035 0.005 +ATOM 21 CA LEU A 11 26.969 2.191 4.192 0.001 +ATOM 22 CB LEU A 11 26.157 1.575 2.592 0.004 +ATOM 23 CA GLY A 12 30.476 3.435 5.112 0.005 +ATOM 24 CA ILE A 13 33.936 5.246 5.128 0.019 +ATOM 25 CB ILE A 13 33.338 6.638 6.052 0.003 +ATOM 26 CA GLU A 14 37.096 4.964 7.367 0.013 +ATOM 27 CB GLU A 14 38.908 3.381 7.389 0.005 +ATOM 28 CA THR A 15 38.703 6.245 10.382 0.011 +ATOM 29 CB THR A 15 38.354 6.503 11.487 0.027 +ATOM 30 CA MET A 16 42.125 7.594 11.505 0.003 +ATOM 31 CB MET A 16 42.599 9.537 12.267 0.003 +ATOM 32 CA GLY A 17 42.858 4.474 13.582 0.006 +ATOM 33 CA GLY A 18 40.304 2.281 11.924 0.004 +ATOM 34 CA VAL A 19 36.599 2.885 12.639 0.002 +ATOM 35 CB VAL A 19 35.998 3.783 13.559 0.009 +ATOM 36 CA MET A 20 33.960 3.077 9.818 0.002 +ATOM 37 CB MET A 20 32.040 2.097 9.045 0.008 +ATOM 38 CA THR A 21 31.702 5.952 10.662 0.013 +ATOM 39 CB THR A 21 30.731 6.708 11.005 0.023 +ATOM 40 CA THR A 22 28.485 5.552 8.509 0.004 +ATOM 41 CB THR A 22 27.450 4.930 9.199 0.029 +ATOM 42 CA LEU A 23 26.979 7.824 5.855 0.005 +ATOM 43 CB LEU A 23 28.487 8.714 5.073 0.002 +ATOM 44 CA ILE A 24 24.049 5.497 5.260 0.002 +ATOM 45 CB ILE A 24 23.512 5.728 3.565 0.004 +ATOM 46 CA ALA A 25 22.190 3.801 8.104 0.006 +ATOM 47 CB ALA A 25 21.869 4.288 8.565 0.007 +ATOM 48 CA LYS A 26 20.600 0.341 8.561 0.004 +ATOM 49 CB LYS A 26 20.397 -1.756 10.144 0.001 +ATOM 50 CA ASN A 27 17.210 -0.308 6.892 0.003 +ATOM 51 CB ASN A 27 16.956 -1.520 8.145 0.002 +ATOM 52 CA THR A 28 17.365 3.001 5.079 0.005 +ATOM 53 CB THR A 28 18.264 4.067 5.267 0.006 +ATOM 54 CA THR A 29 14.858 3.192 2.229 0.003 +ATOM 55 CB THR A 29 13.575 3.553 2.484 0.003 +ATOM 56 CA ILE A 30 16.342 3.663 -1.330 0.011 +ATOM 57 CB ILE A 30 17.449 2.382 -1.788 0.003 +ATOM 58 CA PRO A 31 16.593 6.838 -3.216 0.002 +ATOM 59 CB PRO A 31 15.633 6.578 -4.078 0.007 +ATOM 60 CA THR A 32 19.049 8.297 -0.721 0.006 +ATOM 61 CB THR A 32 19.164 7.509 0.387 0.004 +ATOM 62 CA LYS A 33 21.596 11.071 -0.900 0.007 +ATOM 63 CB LYS A 33 22.432 12.846 -2.635 0.001 +ATOM 64 CA HIS A 34 23.547 11.493 2.391 0.001 +ATOM 65 CB HIS A 34 22.101 10.429 3.628 0.003 +ATOM 66 CA SER A 35 26.518 13.752 3.143 0.009 +ATOM 67 CB SER A 35 26.455 14.296 2.199 0.007 +ATOM 68 CA GLN A 36 29.466 14.419 5.365 0.004 +ATOM 69 CB GLN A 36 29.738 13.456 7.464 0.007 +ATOM 70 CA VAL A 37 32.382 16.576 6.230 0.009 +ATOM 71 CB VAL A 37 32.605 17.789 5.852 0.027 +ATOM 72 CA PHE A 38 35.669 15.022 7.313 0.002 +ATOM 73 CB PHE A 38 34.530 13.187 6.267 0.003 +ATOM 74 CA SER A 39 39.219 16.221 6.796 0.001 +ATOM 75 CB SER A 39 39.641 17.238 6.707 0.001 +ATOM 76 CA THR A 40 42.870 15.312 6.167 0.004 +ATOM 77 CB THR A 40 43.921 16.052 5.590 0.011 +ATOM 78 CA ALA A 41 44.755 13.854 9.135 0.047 +ATOM 79 CB ALA A 41 44.653 13.180 9.024 0.009 +ATOM 80 CA GLU A 42 48.131 15.430 8.693 0.032 +ATOM 81 CB GLU A 42 49.254 14.286 7.934 0.014 +ATOM 82 CA ASP A 43 50.038 18.523 7.619 0.008 +ATOM 83 CB ASP A 43 50.218 19.324 9.180 0.005 +ATOM 84 CA ASN A 44 50.514 18.672 3.892 0.003 +ATOM 85 CB ASN A 44 51.827 19.260 3.074 0.002 +ATOM 86 CA GLN A 45 48.566 15.449 3.419 0.018 +ATOM 87 CB GLN A 45 47.289 13.762 4.291 0.005 +ATOM 88 CA SER A 46 48.651 15.770 -0.309 0.004 +ATOM 89 CB SER A 46 49.179 15.696 -1.258 0.009 +ATOM 90 CA ALA A 47 46.129 13.227 -1.355 0.005 +ATOM 91 CB ALA A 47 46.386 13.301 -2.089 0.023 +ATOM 92 CA VAL A 48 45.188 9.619 -1.404 0.001 +ATOM 93 CB VAL A 48 44.339 10.374 -0.344 0.002 +ATOM 94 CA SER A 49 42.377 7.962 0.351 0.022 +ATOM 95 CB SER A 49 42.859 6.962 0.768 0.001 +ATOM 96 CA ILE A 50 38.967 6.347 0.675 0.013 +ATOM 97 CB ILE A 50 37.913 7.489 -0.016 0.002 +ATOM 98 CA HIS A 51 37.679 2.692 1.332 0.013 +ATOM 99 CB HIS A 51 38.291 0.902 2.665 0.010 +ATOM 100 CA VAL A 52 34.030 1.832 1.120 0.007 +ATOM 101 CB VAL A 52 33.098 2.457 0.483 0.007 +ATOM 102 CA LEU A 53 32.578 -0.515 3.747 0.004 +ATOM 103 CB LEU A 53 33.966 -0.956 5.004 0.003 +ATOM 104 CA GLN A 54 29.079 -2.020 4.045 0.013 +ATOM 105 CB GLN A 54 27.632 -3.562 3.079 0.001 +ATOM 106 CA GLY A 55 28.179 -2.291 7.645 0.002 +ATOM 107 CA GLU A 56 27.650 -3.013 11.311 0.003 +ATOM 108 CB GLU A 56 25.425 -2.617 11.169 0.005 +ATOM 109 CA ARG A 57 31.149 -3.162 12.814 0.007 +ATOM 110 CB ARG A 57 31.940 -5.855 14.090 0.004 +ATOM 111 CA LYS A 58 32.895 -0.172 14.358 0.014 +ATOM 112 CB LYS A 58 31.026 0.185 15.918 0.001 +ATOM 113 CA ARG A 59 36.306 -1.663 13.505 0.009 +ATOM 114 CB ARG A 59 38.517 -3.199 15.089 0.002 +ATOM 115 CA ALA A 60 36.505 -0.930 9.764 0.003 +ATOM 116 CB ALA A 60 36.984 -0.419 9.489 0.008 +ATOM 117 CA ALA A 61 38.417 -4.108 9.120 0.002 +ATOM 118 CB ALA A 61 39.047 -4.118 9.520 0.002 +ATOM 119 CA ASP A 62 35.444 -6.037 10.477 0.000 +ATOM 120 CB ASP A 62 35.858 -6.201 12.151 0.005 +ATOM 121 CA ASN A 63 33.084 -4.719 7.793 0.002 +ATOM 122 CB ASN A 63 32.516 -3.386 8.698 0.006 +ATOM 123 CA LYS A 64 32.830 -5.635 4.086 0.004 +ATOM 124 CB LYS A 64 32.140 -6.929 2.031 0.004 +ATOM 125 CA SER A 65 35.088 -3.425 1.988 0.008 +ATOM 126 CB SER A 65 36.172 -3.444 1.626 0.002 +ATOM 127 CA LEU A 66 33.152 -2.587 -1.166 0.005 +ATOM 128 CB LEU A 66 31.300 -2.593 -0.622 0.013 +ATOM 129 CA GLY A 67 36.172 -0.839 -2.635 0.000 +ATOM 130 CA GLN A 68 38.812 1.829 -2.807 0.003 +ATOM 131 CB GLN A 68 40.619 1.780 -1.418 0.002 +ATOM 132 CA PHE A 69 39.271 5.457 -3.752 0.003 +ATOM 133 CB PHE A 69 37.534 6.817 -4.564 0.004 +ATOM 134 CA ASN A 70 41.743 8.270 -4.328 0.003 +ATOM 135 CB ASN A 70 43.150 7.507 -3.775 0.001 +ATOM 136 CA LEU A 71 40.999 11.915 -4.927 0.003 +ATOM 137 CB LEU A 71 40.120 13.591 -4.405 0.001 +ATOM 138 CA ASP A 72 44.325 13.848 -5.147 0.020 +ATOM 139 CB ASP A 72 45.259 13.345 -6.561 0.002 +ATOM 140 CA GLY A 73 45.748 17.392 -5.432 0.008 +ATOM 141 CA ILE A 74 45.061 18.842 -2.050 0.002 +ATOM 142 CB ILE A 74 45.970 18.600 -0.581 0.005 +ATOM 143 CA ASN A 75 46.782 22.281 -1.647 0.006 +ATOM 144 CB ASN A 75 46.184 23.039 -3.102 0.014 +ATOM 145 CA PRO A 76 49.168 22.445 1.265 0.004 +ATOM 146 CB PRO A 76 49.869 23.036 0.296 0.010 +ATOM 147 CA ALA A 77 47.184 23.093 4.411 0.003 +ATOM 148 CB ALA A 77 46.486 23.149 4.260 0.025 +ATOM 149 CA PRO A 78 47.300 22.351 8.158 0.001 +ATOM 150 CB PRO A 78 47.121 23.577 8.234 0.004 +ATOM 151 CA ARG A 79 45.699 19.274 9.610 0.004 +ATOM 152 CB ARG A 79 45.627 17.443 12.145 0.003 +ATOM 153 CA GLY A 80 41.899 19.307 9.726 0.002 +ATOM 154 CA MET A 81 41.478 22.287 7.474 0.010 +ATOM 155 CB MET A 81 42.315 24.134 8.064 0.001 +ATOM 156 CA PRO A 82 40.570 20.813 3.994 0.012 +ATOM 157 CB PRO A 82 41.839 20.621 3.967 0.001 +ATOM 158 CA GLN A 83 37.010 19.940 3.900 0.015 +ATOM 159 CB GLN A 83 36.247 22.079 3.564 0.003 +ATOM 160 CA ILE A 84 36.494 17.793 0.751 0.013 +ATOM 161 CB ILE A 84 37.691 16.519 0.627 0.002 +ATOM 162 CA GLU A 85 32.827 16.701 0.161 0.008 +ATOM 163 CB GLU A 85 30.746 17.641 -0.172 0.008 +ATOM 164 CA VAL A 86 30.705 13.691 0.506 0.006 +ATOM 165 CB VAL A 86 31.240 12.493 -0.033 0.007 +ATOM 166 CA THR A 87 27.664 12.051 -0.936 0.004 +ATOM 167 CB THR A 87 27.154 12.960 -1.605 0.005 +ATOM 168 CA PHE A 88 26.716 8.408 -0.579 0.004 +ATOM 169 CB PHE A 88 28.293 7.004 0.619 0.001 +ATOM 170 CA ASP A 89 24.114 8.266 -3.309 0.002 +ATOM 171 CB ASP A 89 23.470 9.094 -4.578 0.002 +ATOM 172 CA ILE A 90 21.926 5.185 -3.888 0.004 +ATOM 173 CB ILE A 90 22.078 3.993 -2.609 0.003 +ATOM 174 CA ASP A 91 19.644 5.529 -6.887 0.006 +ATOM 175 CB ASP A 91 20.425 4.944 -8.390 0.010 +ATOM 176 CA ALA A 92 16.400 3.709 -7.731 0.008 +ATOM 177 CB ALA A 92 15.838 3.973 -8.177 0.006 +ATOM 178 CA ASP A 93 18.245 0.978 -9.609 0.003 +ATOM 179 CB ASP A 93 18.368 1.416 -11.311 0.004 +ATOM 180 CA GLY A 94 20.109 0.203 -6.372 0.002 +ATOM 181 CA ILE A 95 23.322 1.811 -7.542 0.001 +ATOM 182 CB ILE A 95 23.596 1.588 -9.288 0.000 +ATOM 183 CA LEU A 96 25.785 3.120 -4.961 0.008 +ATOM 184 CB LEU A 96 26.623 3.250 -3.190 0.003 +ATOM 185 CA HIS A 97 27.500 6.317 -6.225 0.001 +ATOM 186 CB HIS A 97 26.251 6.363 -8.093 0.001 +ATOM 187 CA VAL A 98 30.370 7.814 -4.327 0.009 +ATOM 188 CB VAL A 98 31.090 7.334 -3.261 0.013 +ATOM 189 CA SER A 99 32.076 11.207 -4.668 0.008 +ATOM 190 CB SER A 99 31.544 11.865 -5.417 0.003 +ATOM 191 CA ALA A 100 34.811 13.738 -3.844 0.001 +ATOM 192 CB ALA A 100 35.304 13.944 -4.289 0.007 +ATOM 193 CA LYS A 101 35.278 17.481 -3.557 0.000 +ATOM 194 CB LYS A 101 33.208 18.359 -4.765 0.001 +ATOM 195 CA ASP A 102 36.145 21.177 -4.022 0.005 +ATOM 196 CB ASP A 102 36.767 22.699 -4.421 0.004 +ATOM 197 CA LYS A 103 35.490 23.589 -1.192 0.005 +ATOM 198 CB LYS A 103 33.730 22.261 -0.102 0.003 +ATOM 199 CA ASN A 104 38.928 24.368 -2.489 0.003 +ATOM 200 CB ASN A 104 40.685 24.856 -2.332 0.006 +ATOM 201 CA SER A 105 40.394 23.043 -5.755 0.011 +ATOM 202 CB SER A 105 41.055 22.432 -6.317 0.012 +ATOM 203 CA GLY A 106 37.507 21.746 -7.788 0.000 +ATOM 204 CA LYS A 107 38.608 18.093 -7.727 0.002 +ATOM 205 CB LYS A 107 41.081 18.383 -8.362 0.001 +ATOM 206 CA GLU A 108 36.055 15.317 -8.024 0.010 +ATOM 207 CB GLU A 108 33.840 14.886 -7.976 0.001 +ATOM 208 CA GLN A 109 36.608 11.611 -7.780 0.008 +ATOM 209 CB GLN A 109 38.493 11.086 -8.613 0.003 +ATOM 210 CA LYS A 110 34.025 8.921 -8.456 0.004 +ATOM 211 CB LYS A 110 31.694 9.942 -9.133 0.002 +ATOM 212 CA ILE A 111 33.325 5.309 -7.418 0.001 +ATOM 213 CB ILE A 111 33.904 4.262 -6.104 0.000 +ATOM 214 CA THR A 112 30.282 3.413 -8.640 0.003 +ATOM 215 CB THR A 112 29.578 3.839 -9.747 0.002 +ATOM 216 CA ILE A 113 29.110 0.069 -7.189 0.003 +ATOM 217 CB ILE A 113 29.823 0.264 -5.582 0.001 +ATOM 218 CA LYS A 114 26.547 -2.309 -8.665 0.003 +ATOM 219 CB LYS A 114 27.738 -4.135 -10.105 0.005 +ATOM 220 CA ALA A 115 23.580 -3.115 -6.420 0.006 +ATOM 221 CB ALA A 115 22.947 -2.929 -6.779 0.006 +ATOM 222 CA SER A 116 24.569 -6.760 -6.397 0.001 +ATOM 223 CB SER A 116 24.934 -7.207 -7.421 0.003 +ATOM 224 CA SER A 117 27.873 -5.947 -4.746 0.001 +ATOM 225 CB SER A 117 28.534 -5.263 -5.359 0.003 +ATOM 226 CA GLY A 118 28.269 -6.174 -0.980 0.002 +ATOM 227 CA LEU A 119 27.305 -9.007 1.385 0.005 +ATOM 228 CB LEU A 119 28.168 -8.810 3.092 0.001 +ATOM 229 CA ASN A 120 24.836 -11.745 0.461 0.045 +ATOM 230 CB ASN A 120 25.350 -13.405 0.676 0.004 +ATOM 231 CA GLU A 121 21.688 -12.166 2.494 0.032 +ATOM 232 CB GLU A 121 20.213 -12.904 1.863 0.032 +ATOM 233 CA ASP A 122 23.287 -14.826 4.660 0.001 +ATOM 234 CB ASP A 122 22.734 -16.477 4.249 0.005 +ATOM 235 CA GLU A 123 26.452 -12.762 5.348 0.008 +ATOM 236 CB GLU A 123 27.695 -13.034 3.325 0.003 +ATOM 237 CA ILE A 124 24.269 -9.741 6.093 0.029 +ATOM 238 CB ILE A 124 22.968 -9.393 4.933 0.004 +ATOM 239 CA GLN A 125 22.569 -11.851 8.601 0.029 +ATOM 240 CB GLN A 125 21.482 -13.336 8.538 0.001 +ATOM 241 CA LYS A 126 26.019 -12.606 10.017 0.013 +ATOM 242 CB LYS A 126 28.458 -13.713 9.870 0.005 +ATOM 243 CA MET A 127 27.018 -8.918 9.956 0.003 +ATOM 244 CB MET A 127 28.892 -9.200 9.805 0.002 +ATOM 245 CA VAL A 128 24.064 -8.467 12.455 0.013 +ATOM 246 CB VAL A 128 22.711 -8.170 12.133 0.002 +ATOM 247 CA ARG A 129 24.759 -11.754 14.239 0.002 +ATOM 248 CB ARG A 129 23.961 -14.345 12.736 0.011 +ATOM 249 CA ASP A 130 28.340 -10.709 14.948 0.002 +ATOM 250 CB ASP A 130 29.359 -11.800 14.036 0.006 +ATOM 251 CA ALA A 131 27.808 -7.014 15.528 0.017 +ATOM 252 CB ALA A 131 27.476 -6.623 15.074 0.010 +ATOM 253 CA GLU A 132 25.582 -7.808 18.477 0.034 +ATOM 254 CB GLU A 132 23.911 -8.412 18.300 0.009 +ATOM 255 CA ALA A 133 28.063 -10.383 19.554 0.002 +ATOM 256 CB ALA A 133 28.066 -11.048 19.231 0.003 +ATOM 257 CA ASN A 134 30.923 -7.870 19.880 0.007 +ATOM 258 CB ASN A 134 31.731 -8.989 18.731 0.004 +ATOM 259 CA ALA A 135 28.824 -4.827 20.744 0.009 +ATOM 260 CB ALA A 135 28.140 -4.925 20.951 0.008 +ATOM 261 CA GLU A 136 30.779 -4.357 23.891 0.011 +ATOM 262 CB GLU A 136 31.064 -5.570 25.216 0.008 +ATOM 263 CA ALA A 137 34.035 -4.816 21.993 0.003 +ATOM 264 CB ALA A 137 34.200 -5.489 21.807 0.002 +ATOM 265 CA ASP A 138 33.000 -2.214 19.463 0.002 +ATOM 266 CB ASP A 138 32.455 -3.157 18.207 0.001 +ATOM 267 CA ARG A 139 32.273 -0.083 22.485 0.002 +ATOM 268 CB ARG A 139 30.291 1.168 24.526 0.001 +ATOM 269 CA LYS A 140 35.808 -0.577 23.702 0.000 +ATOM 270 CB LYS A 140 36.069 -1.657 25.932 0.005 +ATOM 271 CA PHE A 141 37.430 -0.290 20.298 0.027 +ATOM 272 CB PHE A 141 37.971 0.178 18.055 0.001 +ATOM 273 CA GLU A 142 35.684 2.895 19.529 0.010 +ATOM 274 CB GLU A 142 33.942 3.366 19.776 0.031 +ATOM 275 CA GLU A 143 36.628 4.022 23.127 0.003 +ATOM 276 CB GLU A 143 36.116 3.435 25.362 0.001 +ATOM 277 CA LEU A 144 40.374 3.802 22.571 0.002 +ATOM 278 CB LEU A 144 41.641 2.394 22.145 0.006 +ATOM 279 CA VAL A 145 39.840 5.404 19.180 0.006 +ATOM 280 CB VAL A 145 39.754 4.892 17.888 0.001 +ATOM 281 CA GLN A 146 38.434 8.614 20.594 0.004 +ATOM 282 CB GLN A 146 36.659 9.735 21.457 0.002 +ATOM 283 CA THR A 147 40.782 8.672 23.577 0.008 +ATOM 284 CB THR A 147 41.458 7.777 24.527 0.006 +ATOM 285 CA ARG A 148 43.875 8.357 21.464 0.028 +ATOM 286 CB ARG A 148 44.178 6.851 19.345 0.007 +ATOM 287 CA ASN A 149 42.385 10.560 18.674 0.003 +ATOM 288 CB ASN A 149 41.646 9.945 17.338 0.001 +ATOM 289 CA GLN A 150 42.056 13.328 21.224 0.000 +ATOM 290 CB GLN A 150 40.279 12.913 22.662 0.002 +ATOM 291 CA GLY A 151 45.733 12.955 22.211 0.001 +ATOM 292 CA ASP A 152 46.678 13.172 18.560 0.000 +ATOM 293 CB ASP A 152 46.914 12.740 16.891 0.001 +ATOM 294 CA HIS A 153 45.093 16.598 18.666 0.004 +ATOM 295 CB HIS A 153 43.777 18.217 19.130 0.007 +ATOM 296 CA LEU A 154 46.972 17.223 21.929 0.004 +ATOM 297 CB LEU A 154 46.668 17.046 23.861 0.005 +ATOM 298 CA LEU A 155 50.231 16.140 20.325 0.003 +ATOM 299 CB LEU A 155 51.480 14.762 19.857 0.002 +ATOM 300 CA HIS A 156 49.638 18.151 17.169 0.002 +ATOM 301 CB HIS A 156 49.228 18.338 15.045 0.003 +ATOM 302 CA SER A 157 48.319 21.213 18.994 0.002 +ATOM 303 CB SER A 157 47.205 21.278 19.249 0.001 +ATOM 304 CA THR A 158 51.012 21.070 21.618 0.013 +ATOM 305 CB THR A 158 51.444 21.499 22.773 0.018 +ATOM 306 CA ARG A 159 53.828 20.503 19.148 0.068 +ATOM 307 CB ARG A 159 54.962 17.568 18.710 0.005 +ATOM 308 CA LYS A 160 53.207 23.597 17.071 0.055 +ATOM 309 CB LYS A 160 51.359 24.133 16.706 0.021 +ATOM 310 CA GLN A 161 52.021 25.517 20.295 0.005 +ATOM 311 CB GLN A 161 49.943 25.322 21.219 0.010 +ATOM 312 CA VAL A 162 55.352 25.664 21.981 0.040 +ATOM 313 CB VAL A 162 56.091 24.395 22.185 0.006 +ATOM 314 CA GLU A 163 56.981 26.347 18.731 0.047 +ATOM 315 CB GLU A 163 56.909 26.151 16.910 0.022 +ATOM 316 CA GLU A 164 55.116 29.579 18.489 0.017 +ATOM 317 CB GLU A 164 53.307 29.860 18.069 0.023 +ATOM 318 CA ALA A 165 55.808 30.494 22.124 0.003 +ATOM 319 CB ALA A 165 55.607 29.990 22.603 0.002 +ATOM 320 CA GLY A 166 59.493 30.111 21.249 0.000 +ATOM 321 CA ASP A 167 61.353 32.390 23.657 0.009 +ATOM 322 CB ASP A 167 62.789 32.872 22.882 0.003 +ATOM 323 CA LYS A 168 58.096 33.129 25.439 0.008 +ATOM 324 CB LYS A 168 56.252 34.373 24.073 0.005 +ATOM 325 CA LEU A 169 58.223 29.690 27.021 0.012 +ATOM 326 CB LEU A 169 57.625 27.917 26.614 0.008 +ATOM 327 CA PRO A 170 60.325 28.996 30.157 0.000 +ATOM 328 CB PRO A 170 59.253 29.551 30.764 0.001 +ATOM 329 CA ALA A 171 63.108 26.464 29.701 0.005 +ATOM 330 CB ALA A 171 63.818 26.525 29.908 0.001 +ATOM 331 CA ASP A 172 61.844 24.488 32.723 0.002 +ATOM 332 CB ASP A 172 62.503 25.123 34.232 0.004 +ATOM 333 CA ASP A 173 58.422 24.444 31.116 0.003 +ATOM 334 CB ASP A 173 57.645 25.766 31.885 0.002 +ATOM 335 CA LYS A 174 59.900 23.624 27.715 0.003 +ATOM 336 CB LYS A 174 60.873 23.888 25.353 0.006 +ATOM 337 CA THR A 175 61.761 20.585 29.054 0.004 +ATOM 338 CB THR A 175 62.954 20.639 29.753 0.003 +ATOM 339 CA ALA A 176 58.804 18.977 30.814 0.003 +ATOM 340 CB ALA A 176 58.537 19.217 31.474 0.004 +ATOM 341 CA ILE A 177 56.571 19.354 27.789 0.002 +ATOM 342 CB ILE A 177 56.033 20.733 28.601 0.005 +ATOM 343 CA GLU A 178 59.191 18.036 25.432 0.004 +ATOM 344 CB GLU A 178 60.106 19.560 23.921 0.008 +ATOM 345 CA SER A 179 59.484 14.890 27.553 0.003 +ATOM 346 CB SER A 179 60.210 15.086 28.461 0.005 +ATOM 347 CA ALA A 180 55.712 14.737 27.954 0.005 +ATOM 348 CB ALA A 180 55.284 15.055 28.455 0.001 +ATOM 349 CA LEU A 181 55.232 15.061 24.179 0.001 +ATOM 350 CB LEU A 181 54.778 16.840 23.485 0.006 +ATOM 351 CA THR A 182 57.670 12.260 23.504 0.002 +ATOM 352 CB THR A 182 59.059 12.240 23.443 0.001 +ATOM 353 CA ALA A 183 55.909 9.995 25.988 0.003 +ATOM 354 CB ALA A 183 55.855 10.138 26.714 0.006 +ATOM 355 CA LEU A 184 52.559 10.818 24.399 0.000 +ATOM 356 CB LEU A 184 51.006 11.949 24.198 0.003 +ATOM 357 CA GLU A 185 53.951 10.051 20.953 0.000 +ATOM 358 CB GLU A 185 55.107 10.712 19.070 0.006 +ATOM 359 CA THR A 186 55.063 6.661 22.168 0.003 +ATOM 360 CB THR A 186 56.205 6.331 22.879 0.002 +ATOM 361 CA ALA A 187 51.799 6.140 24.040 0.003 +ATOM 362 CB ALA A 187 51.492 6.535 24.569 0.005 +ATOM 363 CA LEU A 188 49.912 6.823 20.822 0.007 +ATOM 364 CB LEU A 188 49.311 8.662 20.650 0.007 +ATOM 365 CA LYS A 189 51.831 4.057 19.053 0.001 +ATOM 366 CB LYS A 189 53.995 4.974 18.018 0.002 +ATOM 367 CA GLY A 190 50.198 1.344 21.138 0.009 +ATOM 368 CA GLU A 191 46.853 0.039 22.362 0.001 +ATOM 369 CB GLU A 191 46.391 -0.860 20.403 0.003 +ATOM 370 CA ASP A 192 46.648 0.864 26.049 0.001 +ATOM 371 CB ASP A 192 47.398 0.659 27.577 0.009 +ATOM 372 CA LYS A 193 43.980 3.573 26.531 0.003 +ATOM 373 CB LYS A 193 41.425 4.004 27.117 0.010 +ATOM 374 CA ALA A 194 44.981 4.137 30.135 0.005 +ATOM 375 CB ALA A 194 44.999 3.608 30.667 0.004 +ATOM 376 CA ALA A 195 48.559 4.645 28.970 0.001 +ATOM 377 CB ALA A 195 49.018 4.191 28.601 0.005 +ATOM 378 CA ILE A 196 47.433 7.184 26.413 0.003 +ATOM 379 CB ILE A 196 46.933 6.478 24.876 0.003 +ATOM 380 CA GLU A 197 45.276 8.792 29.073 0.003 +ATOM 381 CB GLU A 197 43.136 7.823 29.419 0.001 +ATOM 382 CA ALA A 198 48.035 8.591 31.681 0.008 +ATOM 383 CB ALA A 198 48.575 8.129 31.831 0.001 +ATOM 384 CA LYS A 199 50.457 10.627 29.577 0.005 +ATOM 385 CB LYS A 199 52.139 9.100 28.727 0.006 +ATOM 386 CA MET A 200 47.773 12.937 28.318 0.015 +ATOM 387 CB MET A 200 46.095 12.551 26.988 0.004 +ATOM 388 CA GLN A 201 47.287 13.967 31.886 0.003 +ATOM 389 CB GLN A 201 46.686 12.927 33.837 0.006 +ATOM 390 CA GLU A 202 51.083 14.235 32.178 0.002 +ATOM 391 CB GLU A 202 53.251 13.494 32.077 0.001 +ATOM 392 CA LEU A 203 51.027 16.772 29.357 0.004 +ATOM 393 CB LEU A 203 50.942 16.468 27.465 0.001 +ATOM 394 CA ALA A 204 48.094 18.504 31.061 0.002 +ATOM 395 CB ALA A 204 47.430 18.219 31.189 0.007 +ATOM 396 CA GLN A 205 50.037 18.494 34.337 0.001 +ATOM 397 CB GLN A 205 49.439 16.718 35.676 0.001 +ATOM 398 CA VAL A 206 52.950 20.404 32.845 0.001 +ATOM 399 CB VAL A 206 53.841 19.374 32.578 0.004 +ATOM 400 CA SER A 207 51.514 22.635 30.144 0.004 +ATOM 401 CB SER A 207 51.427 21.963 29.222 0.011 +ATOM 402 CA GLN A 208 50.141 25.272 32.471 0.010 +ATOM 403 CB GLN A 208 49.133 25.632 34.504 0.001 +ATOM 404 CA LYS A 209 52.396 28.100 31.322 0.005 +ATOM 405 CB LYS A 209 53.822 30.159 31.392 0.007 +ATOM 406 CA LEU A 210 52.170 27.143 27.654 0.001 +ATOM 407 CB LEU A 210 52.071 26.480 25.872 0.004 +ATOM 408 CA MET A 211 48.391 27.295 27.718 0.007 +ATOM 409 CB MET A 211 47.842 25.355 27.392 0.001 +ATOM 410 CA GLU A 212 48.660 30.729 29.301 0.001 +ATOM 411 CB GLU A 212 50.050 32.131 30.593 0.001 +ATOM 412 CA ILE A 213 50.951 31.911 26.480 0.002 +ATOM 413 CB ILE A 213 52.718 31.802 26.780 0.008 +ATOM 414 CA ALA A 214 49.055 30.035 23.773 0.004 +ATOM 415 CB ALA A 214 48.968 29.276 23.684 0.013 +ATOM 416 CA GLN A 215 45.811 31.582 25.029 0.005 +ATOM 417 CB GLN A 215 44.444 32.583 26.535 0.003 +TER +ATOM 418 CA ASN B 1 35.689 17.125 12.437 0.002 +ATOM 419 CB ASN B 1 35.713 18.710 13.038 0.010 +ATOM 420 CA ARG B 2 36.546 13.585 11.429 0.000 +ATOM 421 CB ARG B 2 35.608 11.328 13.274 0.002 +ATOM 422 CA LEU B 3 39.856 12.933 9.704 0.001 +ATOM 423 CB LEU B 3 40.899 14.155 10.714 0.014 +ATOM 424 CA LEU B 4 40.147 9.743 7.721 0.004 +ATOM 425 CB LEU B 4 38.564 9.512 8.654 0.002 +ATOM 426 CA LEU B 5 43.552 9.051 6.298 0.007 +ATOM 427 CB LEU B 5 44.516 7.877 7.585 0.002 +ATOM 428 CA THR B 6 46.029 8.711 3.331 0.009 +ATOM 429 CB THR B 6 46.993 9.673 2.767 0.022 +ATOM 430 CA GLY B 7 46.995 5.509 1.452 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.20 ENERGY 3.10466E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.004 +ATOM 2 CB VAL A 1 2.518 0.549 -0.271 0.002 +ATOM 3 CA LEU A 2 3.455 -3.768 0.000 0.045 +ATOM 4 CB LEU A 2 2.753 -5.394 -0.937 0.003 +ATOM 5 CA LEU A 3 7.197 -3.765 0.489 0.086 +ATOM 6 CB LEU A 3 7.756 -4.489 -0.881 0.057 +ATOM 7 CA LEU A 4 10.026 -1.224 0.413 0.002 +ATOM 8 CB LEU A 4 9.646 0.032 1.934 0.009 +ATOM 9 CA ASP A 5 13.499 -1.258 -1.168 0.003 +ATOM 10 CB ASP A 5 13.261 -1.010 -2.870 0.001 +ATOM 11 CA VAL A 6 15.844 -0.873 1.809 0.002 +ATOM 12 CB VAL A 6 15.011 -1.307 2.826 0.010 +ATOM 13 CA THR A 7 19.565 -1.031 2.565 0.000 +ATOM 14 CB THR A 7 20.281 0.144 2.771 0.002 +ATOM 15 CA PRO A 8 20.101 -4.090 4.796 0.004 +ATOM 16 CB PRO A 8 20.626 -4.486 3.564 0.004 +ATOM 17 CA LEU A 9 23.405 -2.850 6.205 0.002 +ATOM 18 CB LEU A 9 24.424 -4.477 6.539 0.001 +ATOM 19 CA SER A 10 25.045 0.457 6.946 0.007 +ATOM 20 CB SER A 10 25.043 0.670 8.035 0.010 +ATOM 21 CA LEU A 11 26.960 2.200 4.180 0.006 +ATOM 22 CB LEU A 11 26.149 1.574 2.580 0.004 +ATOM 23 CA GLY A 12 30.482 3.454 5.097 0.009 +ATOM 24 CA ILE A 13 33.927 5.259 5.115 0.052 +ATOM 25 CB ILE A 13 33.331 6.655 6.028 0.005 +ATOM 26 CA GLU A 14 37.077 4.965 7.311 0.044 +ATOM 27 CB GLU A 14 38.894 3.404 7.364 0.019 +ATOM 28 CA THR A 15 38.730 6.299 10.361 0.022 +ATOM 29 CB THR A 15 38.356 6.556 11.473 0.076 +ATOM 30 CA MET A 16 42.107 7.621 11.477 0.004 +ATOM 31 CB MET A 16 42.592 9.575 12.225 0.004 +ATOM 32 CA GLY A 17 42.854 4.541 13.560 0.005 +ATOM 33 CA GLY A 18 40.294 2.318 11.906 0.009 +ATOM 34 CA VAL A 19 36.582 2.942 12.625 0.003 +ATOM 35 CB VAL A 19 35.982 3.830 13.540 0.010 +ATOM 36 CA MET A 20 33.959 3.094 9.805 0.003 +ATOM 37 CB MET A 20 32.039 2.122 9.040 0.016 +ATOM 38 CA THR A 21 31.696 6.008 10.626 0.026 +ATOM 39 CB THR A 21 30.706 6.754 10.976 0.068 +ATOM 40 CA THR A 22 28.492 5.586 8.489 0.011 +ATOM 41 CB THR A 22 27.457 4.959 9.186 0.034 +ATOM 42 CA LEU A 23 26.974 7.836 5.821 0.004 +ATOM 43 CB LEU A 23 28.485 8.730 5.035 0.002 +ATOM 44 CA ILE A 24 24.047 5.516 5.222 0.003 +ATOM 45 CB ILE A 24 23.510 5.732 3.539 0.004 +ATOM 46 CA ALA A 25 22.185 3.818 8.095 0.012 +ATOM 47 CB ALA A 25 21.856 4.312 8.542 0.007 +ATOM 48 CA LYS A 26 20.581 0.367 8.554 0.008 +ATOM 49 CB LYS A 26 20.391 -1.718 10.145 0.003 +ATOM 50 CA ASN A 27 17.206 -0.292 6.894 0.006 +ATOM 51 CB ASN A 27 16.952 -1.489 8.143 0.003 +ATOM 52 CA THR A 28 17.358 3.028 5.070 0.015 +ATOM 53 CB THR A 28 18.259 4.089 5.249 0.005 +ATOM 54 CA THR A 29 14.866 3.196 2.198 0.010 +ATOM 55 CB THR A 29 13.567 3.562 2.462 0.005 +ATOM 56 CA ILE A 30 16.327 3.639 -1.327 0.020 +ATOM 57 CB ILE A 30 17.440 2.364 -1.799 0.009 +ATOM 58 CA PRO A 31 16.586 6.837 -3.245 0.007 +ATOM 59 CB PRO A 31 15.621 6.564 -4.111 0.012 +ATOM 60 CA THR A 32 19.042 8.286 -0.761 0.009 +ATOM 61 CB THR A 32 19.155 7.499 0.356 0.007 +ATOM 62 CA LYS A 33 21.600 11.079 -0.951 0.008 +ATOM 63 CB LYS A 33 22.428 12.831 -2.686 0.003 +ATOM 64 CA HIS A 34 23.538 11.497 2.343 0.007 +ATOM 65 CB HIS A 34 22.096 10.442 3.586 0.002 +ATOM 66 CA SER A 35 26.505 13.753 3.083 0.021 +ATOM 67 CB SER A 35 26.450 14.294 2.135 0.006 +ATOM 68 CA GLN A 36 29.458 14.419 5.308 0.013 +ATOM 69 CB GLN A 36 29.728 13.481 7.400 0.009 +ATOM 70 CA VAL A 37 32.364 16.602 6.165 0.013 +ATOM 71 CB VAL A 37 32.602 17.828 5.780 0.070 +ATOM 72 CA PHE A 38 35.655 15.032 7.243 0.008 +ATOM 73 CB PHE A 38 34.530 13.208 6.215 0.006 +ATOM 74 CA SER A 39 39.220 16.245 6.729 0.001 +ATOM 75 CB SER A 39 39.636 17.258 6.636 0.000 +ATOM 76 CA THR A 40 42.858 15.328 6.098 0.006 +ATOM 77 CB THR A 40 43.906 16.070 5.517 0.011 +ATOM 78 CA ALA A 41 44.747 13.882 9.073 0.129 +ATOM 79 CB ALA A 41 44.638 13.205 8.964 0.020 +ATOM 80 CA GLU A 42 48.092 15.505 8.651 0.102 +ATOM 81 CB GLU A 42 49.257 14.300 7.865 0.053 +ATOM 82 CA ASP A 43 50.039 18.538 7.546 0.007 +ATOM 83 CB ASP A 43 50.214 19.348 9.101 0.007 +ATOM 84 CA ASN A 44 50.503 18.679 3.802 0.003 +ATOM 85 CB ASN A 44 51.820 19.270 2.997 0.001 +ATOM 86 CA GLN A 45 48.555 15.460 3.361 0.021 +ATOM 87 CB GLN A 45 47.287 13.775 4.228 0.003 +ATOM 88 CA SER A 46 48.655 15.782 -0.361 0.010 +ATOM 89 CB SER A 46 49.181 15.692 -1.330 0.020 +ATOM 90 CA ALA A 47 46.112 13.212 -1.417 0.007 +ATOM 91 CB ALA A 47 46.365 13.289 -2.151 0.028 +ATOM 92 CA VAL A 48 45.179 9.617 -1.443 0.007 +ATOM 93 CB VAL A 48 44.339 10.367 -0.394 0.014 +ATOM 94 CA SER A 49 42.365 7.947 0.319 0.070 +ATOM 95 CB SER A 49 42.853 6.962 0.737 0.001 +ATOM 96 CA ILE A 50 38.949 6.320 0.656 0.033 +ATOM 97 CB ILE A 50 37.900 7.483 -0.051 0.006 +ATOM 98 CA HIS A 51 37.694 2.694 1.325 0.034 +ATOM 99 CB HIS A 51 38.292 0.917 2.653 0.025 +ATOM 100 CA VAL A 52 34.024 1.816 1.118 0.012 +ATOM 101 CB VAL A 52 33.081 2.455 0.465 0.022 +ATOM 102 CA LEU A 53 32.566 -0.502 3.750 0.013 +ATOM 103 CB LEU A 53 33.956 -0.940 5.008 0.004 +ATOM 104 CA GLN A 54 29.077 -2.014 4.027 0.017 +ATOM 105 CB GLN A 54 27.630 -3.554 3.086 0.003 +ATOM 106 CA GLY A 55 28.166 -2.271 7.650 0.006 +ATOM 107 CA GLU A 56 27.643 -2.964 11.327 0.003 +ATOM 108 CB GLU A 56 25.419 -2.573 11.180 0.005 +ATOM 109 CA ARG A 57 31.147 -3.120 12.821 0.011 +ATOM 110 CB ARG A 57 31.935 -5.805 14.114 0.002 +ATOM 111 CA LYS A 58 32.900 -0.122 14.345 0.024 +ATOM 112 CB LYS A 58 31.017 0.242 15.916 0.003 +ATOM 113 CA ARG A 59 36.315 -1.618 13.510 0.012 +ATOM 114 CB ARG A 59 38.508 -3.144 15.093 0.003 +ATOM 115 CA ALA A 60 36.502 -0.897 9.770 0.003 +ATOM 116 CB ALA A 60 36.981 -0.393 9.490 0.005 +ATOM 117 CA ALA A 61 38.405 -4.077 9.135 0.000 +ATOM 118 CB ALA A 61 39.039 -4.083 9.529 0.001 +ATOM 119 CA ASP A 62 35.439 -5.998 10.492 0.000 +ATOM 120 CB ASP A 62 35.851 -6.154 12.165 0.006 +ATOM 121 CA ASN A 63 33.076 -4.694 7.810 0.003 +ATOM 122 CB ASN A 63 32.510 -3.364 8.707 0.006 +ATOM 123 CA LYS A 64 32.834 -5.620 4.107 0.005 +ATOM 124 CB LYS A 64 32.137 -6.923 2.051 0.003 +ATOM 125 CA SER A 65 35.082 -3.424 2.002 0.007 +ATOM 126 CB SER A 65 36.162 -3.444 1.633 0.002 +ATOM 127 CA LEU A 66 33.140 -2.601 -1.150 0.007 +ATOM 128 CB LEU A 66 31.290 -2.605 -0.607 0.013 +ATOM 129 CA GLY A 67 36.159 -0.858 -2.644 0.000 +ATOM 130 CA GLN A 68 38.811 1.816 -2.810 0.004 +ATOM 131 CB GLN A 68 40.612 1.774 -1.429 0.002 +ATOM 132 CA PHE A 69 39.262 5.446 -3.782 0.002 +ATOM 133 CB PHE A 69 37.529 6.796 -4.601 0.004 +ATOM 134 CA ASN A 70 41.743 8.246 -4.364 0.007 +ATOM 135 CB ASN A 70 43.146 7.485 -3.811 0.002 +ATOM 136 CA LEU A 71 40.994 11.902 -4.980 0.007 +ATOM 137 CB LEU A 71 40.117 13.571 -4.462 0.003 +ATOM 138 CA ASP A 72 44.322 13.825 -5.208 0.041 +ATOM 139 CB ASP A 72 45.251 13.315 -6.612 0.005 +ATOM 140 CA GLY A 73 45.746 17.336 -5.520 0.005 +ATOM 141 CA ILE A 74 45.064 18.852 -2.112 0.005 +ATOM 142 CB ILE A 74 45.964 18.600 -0.653 0.011 +ATOM 143 CA ASN A 75 46.766 22.258 -1.750 0.011 +ATOM 144 CB ASN A 75 46.175 23.010 -3.199 0.019 +ATOM 145 CA PRO A 76 49.174 22.450 1.169 0.007 +ATOM 146 CB PRO A 76 49.867 23.029 0.194 0.010 +ATOM 147 CA ALA A 77 47.177 23.108 4.327 0.003 +ATOM 148 CB ALA A 77 46.468 23.151 4.174 0.032 +ATOM 149 CA PRO A 78 47.297 22.380 8.065 0.005 +ATOM 150 CB PRO A 78 47.113 23.612 8.139 0.009 +ATOM 151 CA ARG A 79 45.690 19.296 9.531 0.009 +ATOM 152 CB ARG A 79 45.617 17.489 12.071 0.004 +ATOM 153 CA GLY A 80 41.901 19.337 9.647 0.005 +ATOM 154 CA MET A 81 41.465 22.310 7.371 0.017 +ATOM 155 CB MET A 81 42.311 24.161 7.965 0.001 +ATOM 156 CA PRO A 82 40.582 20.842 3.932 0.018 +ATOM 157 CB PRO A 82 41.835 20.632 3.886 0.006 +ATOM 158 CA GLN A 83 36.976 19.951 3.808 0.044 +ATOM 159 CB GLN A 83 36.236 22.089 3.476 0.004 +ATOM 160 CA ILE A 84 36.482 17.791 0.689 0.030 +ATOM 161 CB ILE A 84 37.684 16.512 0.560 0.003 +ATOM 162 CA GLU A 85 32.832 16.725 0.084 0.016 +ATOM 163 CB GLU A 85 30.749 17.641 -0.245 0.016 +ATOM 164 CA VAL A 86 30.699 13.677 0.458 0.025 +ATOM 165 CB VAL A 86 31.242 12.483 -0.083 0.011 +ATOM 166 CA THR A 87 27.661 12.032 -0.986 0.017 +ATOM 167 CB THR A 87 27.143 12.954 -1.669 0.023 +ATOM 168 CA PHE A 88 26.716 8.395 -0.612 0.012 +ATOM 169 CB PHE A 88 28.288 7.004 0.585 0.002 +ATOM 170 CA ASP A 89 24.105 8.238 -3.345 0.001 +ATOM 171 CB ASP A 89 23.459 9.071 -4.620 0.004 +ATOM 172 CA ILE A 90 21.924 5.170 -3.918 0.007 +ATOM 173 CB ILE A 90 22.076 3.975 -2.627 0.004 +ATOM 174 CA ASP A 91 19.637 5.498 -6.920 0.011 +ATOM 175 CB ASP A 91 20.415 4.911 -8.404 0.013 +ATOM 176 CA ALA A 92 16.388 3.677 -7.759 0.007 +ATOM 177 CB ALA A 92 15.837 3.934 -8.201 0.005 +ATOM 178 CA ASP A 93 18.237 0.938 -9.622 0.004 +ATOM 179 CB ASP A 93 18.360 1.366 -11.314 0.006 +ATOM 180 CA GLY A 94 20.094 0.170 -6.376 0.002 +ATOM 181 CA ILE A 95 23.319 1.774 -7.554 0.005 +ATOM 182 CB ILE A 95 23.591 1.545 -9.298 0.000 +ATOM 183 CA LEU A 96 25.785 3.105 -4.976 0.017 +ATOM 184 CB LEU A 96 26.619 3.238 -3.207 0.003 +ATOM 185 CA HIS A 97 27.471 6.281 -6.269 0.005 +ATOM 186 CB HIS A 97 26.246 6.324 -8.120 0.002 +ATOM 187 CA VAL A 98 30.380 7.800 -4.353 0.012 +ATOM 188 CB VAL A 98 31.090 7.310 -3.284 0.020 +ATOM 189 CA SER A 99 32.074 11.179 -4.719 0.012 +ATOM 190 CB SER A 99 31.540 11.843 -5.465 0.003 +ATOM 191 CA ALA A 100 34.794 13.705 -3.894 0.003 +ATOM 192 CB ALA A 100 35.306 13.927 -4.346 0.010 +ATOM 193 CA LYS A 101 35.277 17.479 -3.631 0.001 +ATOM 194 CB LYS A 101 33.203 18.338 -4.840 0.002 +ATOM 195 CA ASP A 102 36.130 21.139 -4.106 0.009 +ATOM 196 CB ASP A 102 36.759 22.674 -4.509 0.003 +ATOM 197 CA LYS A 103 35.480 23.586 -1.291 0.021 +ATOM 198 CB LYS A 103 33.717 22.254 -0.194 0.007 +ATOM 199 CA ASN A 104 38.947 24.349 -2.587 0.020 +ATOM 200 CB ASN A 104 40.675 24.835 -2.435 0.009 +ATOM 201 CA SER A 105 40.373 23.032 -5.839 0.017 +ATOM 202 CB SER A 105 41.058 22.402 -6.417 0.019 +ATOM 203 CA GLY A 106 37.497 21.708 -7.880 0.001 +ATOM 204 CA LYS A 107 38.606 18.063 -7.802 0.002 +ATOM 205 CB LYS A 107 41.073 18.343 -8.437 0.001 +ATOM 206 CA GLU A 108 36.042 15.275 -8.097 0.012 +ATOM 207 CB GLU A 108 33.836 14.849 -8.038 0.000 +ATOM 208 CA GLN A 109 36.590 11.571 -7.823 0.018 +ATOM 209 CB GLN A 109 38.483 11.046 -8.661 0.001 +ATOM 210 CA LYS A 110 34.010 8.894 -8.502 0.006 +ATOM 211 CB LYS A 110 31.692 9.902 -9.178 0.003 +ATOM 212 CA ILE A 111 33.327 5.273 -7.447 0.001 +ATOM 213 CB ILE A 111 33.898 4.232 -6.124 0.000 +ATOM 214 CA THR A 112 30.274 3.372 -8.655 0.002 +ATOM 215 CB THR A 112 29.574 3.799 -9.764 0.001 +ATOM 216 CA ILE A 113 29.111 0.045 -7.198 0.004 +ATOM 217 CB ILE A 113 29.820 0.238 -5.587 0.001 +ATOM 218 CA LYS A 114 26.531 -2.353 -8.666 0.002 +ATOM 219 CB LYS A 114 27.725 -4.179 -10.090 0.007 +ATOM 220 CA ALA A 115 23.580 -3.130 -6.410 0.006 +ATOM 221 CB ALA A 115 22.944 -2.955 -6.776 0.006 +ATOM 222 CA SER A 116 24.561 -6.794 -6.388 0.002 +ATOM 223 CB SER A 116 24.926 -7.244 -7.400 0.003 +ATOM 224 CA SER A 117 27.866 -5.963 -4.721 0.001 +ATOM 225 CB SER A 117 28.531 -5.292 -5.340 0.002 +ATOM 226 CA GLY A 118 28.261 -6.184 -0.962 0.002 +ATOM 227 CA LEU A 119 27.298 -9.007 1.410 0.009 +ATOM 228 CB LEU A 119 28.160 -8.804 3.122 0.000 +ATOM 229 CA ASN A 120 24.839 -11.757 0.502 0.123 +ATOM 230 CB ASN A 120 25.341 -13.403 0.720 0.006 +ATOM 231 CA GLU A 121 21.724 -12.139 2.557 0.105 +ATOM 232 CB GLU A 121 20.188 -12.911 1.900 0.081 +ATOM 233 CA ASP A 122 23.280 -14.814 4.717 0.006 +ATOM 234 CB ASP A 122 22.731 -16.460 4.315 0.008 +ATOM 235 CA GLU A 123 26.446 -12.750 5.383 0.028 +ATOM 236 CB GLU A 123 27.689 -13.031 3.374 0.003 +ATOM 237 CA ILE A 124 24.259 -9.714 6.112 0.079 +ATOM 238 CB ILE A 124 22.959 -9.375 4.961 0.006 +ATOM 239 CA GLN A 125 22.584 -11.790 8.647 0.087 +ATOM 240 CB GLN A 125 21.472 -13.313 8.586 0.017 +ATOM 241 CA LYS A 126 26.028 -12.575 10.058 0.036 +ATOM 242 CB LYS A 126 28.448 -13.674 9.915 0.008 +ATOM 243 CA MET A 127 26.966 -8.886 9.991 0.020 +ATOM 244 CB MET A 127 28.888 -9.168 9.833 0.004 +ATOM 245 CA VAL A 128 24.085 -8.423 12.476 0.020 +ATOM 246 CB VAL A 128 22.707 -8.130 12.164 0.003 +ATOM 247 CA ARG A 129 24.749 -11.699 14.277 0.002 +ATOM 248 CB ARG A 129 23.955 -14.291 12.795 0.014 +ATOM 249 CA ASP A 130 28.344 -10.656 14.986 0.007 +ATOM 250 CB ASP A 130 29.359 -11.745 14.080 0.006 +ATOM 251 CA ALA A 131 27.785 -6.970 15.552 0.062 +ATOM 252 CB ALA A 131 27.459 -6.569 15.089 0.023 +ATOM 253 CA GLU A 132 25.627 -7.712 18.501 0.109 +ATOM 254 CB GLU A 132 23.891 -8.351 18.325 0.041 +ATOM 255 CA ALA A 133 28.054 -10.323 19.603 0.010 +ATOM 256 CB ALA A 133 28.061 -10.974 19.275 0.003 +ATOM 257 CA ASN A 134 30.922 -7.798 19.898 0.015 +ATOM 258 CB ASN A 134 31.720 -8.916 18.766 0.008 +ATOM 259 CA ALA A 135 28.821 -4.767 20.768 0.048 +ATOM 260 CB ALA A 135 28.132 -4.856 20.968 0.007 +ATOM 261 CA GLU A 136 30.770 -4.233 23.870 0.045 +ATOM 262 CB GLU A 136 31.059 -5.488 25.241 0.034 +ATOM 263 CA ALA A 137 34.025 -4.746 22.022 0.006 +ATOM 264 CB ALA A 137 34.191 -5.411 21.822 0.004 +ATOM 265 CA ASP A 138 32.997 -2.140 19.463 0.004 +ATOM 266 CB ASP A 138 32.446 -3.093 18.214 0.002 +ATOM 267 CA ARG A 139 32.260 0.006 22.480 0.008 +ATOM 268 CB ARG A 139 30.282 1.257 24.514 0.001 +ATOM 269 CA LYS A 140 35.799 -0.485 23.703 0.002 +ATOM 270 CB LYS A 140 36.063 -1.564 25.942 0.009 +ATOM 271 CA PHE A 141 37.429 -0.225 20.291 0.099 +ATOM 272 CB PHE A 141 37.964 0.243 18.047 0.001 +ATOM 273 CA GLU A 142 35.721 2.973 19.516 0.043 +ATOM 274 CB GLU A 142 33.916 3.444 19.769 0.077 +ATOM 275 CA GLU A 143 36.607 4.104 23.117 0.007 +ATOM 276 CB GLU A 143 36.107 3.531 25.344 0.002 +ATOM 277 CA LEU A 144 40.375 3.889 22.554 0.002 +ATOM 278 CB LEU A 144 41.640 2.476 22.137 0.005 +ATOM 279 CA VAL A 145 39.832 5.478 19.153 0.007 +ATOM 280 CB VAL A 145 39.748 4.958 17.860 0.003 +ATOM 281 CA GLN A 146 38.419 8.698 20.551 0.006 +ATOM 282 CB GLN A 146 36.650 9.813 21.413 0.001 +ATOM 283 CA THR A 147 40.780 8.739 23.538 0.033 +ATOM 284 CB THR A 147 41.453 7.862 24.488 0.006 +ATOM 285 CA ARG A 148 43.861 8.467 21.453 0.067 +ATOM 286 CB ARG A 148 44.177 6.915 19.307 0.021 +ATOM 287 CA ASN A 149 42.385 10.624 18.637 0.010 +ATOM 288 CB ASN A 149 41.643 10.006 17.294 0.003 +ATOM 289 CA GLN A 150 42.048 13.407 21.174 0.003 +ATOM 290 CB GLN A 150 40.276 13.000 22.605 0.004 +ATOM 291 CA GLY A 151 45.726 13.039 22.154 0.001 +ATOM 292 CA ASP A 152 46.679 13.238 18.502 0.001 +ATOM 293 CB ASP A 152 46.908 12.798 16.840 0.001 +ATOM 294 CA HIS A 153 45.083 16.669 18.601 0.005 +ATOM 295 CB HIS A 153 43.773 18.290 19.048 0.006 +ATOM 296 CA LEU A 154 46.957 17.303 21.858 0.005 +ATOM 297 CB LEU A 154 46.665 17.132 23.795 0.003 +ATOM 298 CA LEU A 155 50.220 16.220 20.258 0.004 +ATOM 299 CB LEU A 155 51.477 14.836 19.798 0.002 +ATOM 300 CA HIS A 156 49.636 18.221 17.094 0.001 +ATOM 301 CB HIS A 156 49.221 18.395 14.974 0.004 +ATOM 302 CA SER A 157 48.305 21.281 18.908 0.004 +ATOM 303 CB SER A 157 47.198 21.352 19.161 0.001 +ATOM 304 CA THR A 158 51.006 21.153 21.520 0.025 +ATOM 305 CB THR A 158 51.439 21.589 22.699 0.030 +ATOM 306 CA ARG A 159 53.817 20.555 19.051 0.206 +ATOM 307 CB ARG A 159 54.956 17.642 18.633 0.006 +ATOM 308 CA LYS A 160 53.272 23.654 17.006 0.125 +ATOM 309 CB LYS A 160 51.334 24.200 16.601 0.074 +ATOM 310 CA GLN A 161 52.002 25.589 20.165 0.017 +ATOM 311 CB GLN A 161 49.935 25.402 21.103 0.021 +ATOM 312 CA VAL A 162 55.357 25.729 21.894 0.121 +ATOM 313 CB VAL A 162 56.082 24.475 22.094 0.010 +ATOM 314 CA GLU A 163 56.977 26.415 18.658 0.139 +ATOM 315 CB GLU A 163 56.905 26.206 16.785 0.069 +ATOM 316 CA GLU A 164 55.149 29.640 18.377 0.042 +ATOM 317 CB GLU A 164 53.282 29.928 17.942 0.061 +ATOM 318 CA ALA A 165 55.794 30.571 21.991 0.004 +ATOM 319 CB ALA A 165 55.599 30.070 22.484 0.003 +ATOM 320 CA GLY A 166 59.483 30.192 21.133 0.001 +ATOM 321 CA ASP A 167 61.350 32.473 23.524 0.013 +ATOM 322 CB ASP A 167 62.784 32.953 22.745 0.003 +ATOM 323 CA LYS A 168 58.072 33.234 25.293 0.006 +ATOM 324 CB LYS A 168 56.240 34.466 23.934 0.003 +ATOM 325 CA LEU A 169 58.222 29.778 26.903 0.008 +ATOM 326 CB LEU A 169 57.617 28.009 26.495 0.009 +ATOM 327 CA PRO A 170 60.319 29.102 30.036 0.001 +ATOM 328 CB PRO A 170 59.248 29.666 30.642 0.001 +ATOM 329 CA ALA A 171 63.103 26.579 29.598 0.006 +ATOM 330 CB ALA A 171 63.810 26.639 29.800 0.001 +ATOM 331 CA ASP A 172 61.848 24.616 32.622 0.003 +ATOM 332 CB ASP A 172 62.501 25.249 34.125 0.005 +ATOM 333 CA ASP A 173 58.415 24.557 31.021 0.003 +ATOM 334 CB ASP A 173 57.638 25.886 31.784 0.001 +ATOM 335 CA LYS A 174 59.897 23.721 27.619 0.004 +ATOM 336 CB LYS A 174 60.871 23.978 25.259 0.006 +ATOM 337 CA THR A 175 61.744 20.693 28.962 0.003 +ATOM 338 CB THR A 175 62.943 20.751 29.666 0.003 +ATOM 339 CA ALA A 176 58.798 19.096 30.746 0.003 +ATOM 340 CB ALA A 176 58.528 19.339 31.390 0.004 +ATOM 341 CA ILE A 177 56.559 19.450 27.706 0.005 +ATOM 342 CB ILE A 177 56.027 20.847 28.519 0.009 +ATOM 343 CA GLU A 178 59.188 18.137 25.349 0.007 +ATOM 344 CB GLU A 178 60.096 19.642 23.836 0.009 +ATOM 345 CA SER A 179 59.473 15.000 27.494 0.001 +ATOM 346 CB SER A 179 60.198 15.189 28.395 0.006 +ATOM 347 CA ALA A 180 55.710 14.830 27.897 0.003 +ATOM 348 CB ALA A 180 55.279 15.163 28.394 0.001 +ATOM 349 CA LEU A 181 55.224 15.154 24.120 0.001 +ATOM 350 CB LEU A 181 54.772 16.919 23.413 0.005 +ATOM 351 CA THR A 182 57.659 12.341 23.447 0.002 +ATOM 352 CB THR A 182 59.054 12.326 23.389 0.001 +ATOM 353 CA ALA A 183 55.903 10.096 25.942 0.002 +ATOM 354 CB ALA A 183 55.856 10.237 26.671 0.005 +ATOM 355 CA LEU A 184 52.543 10.911 24.356 0.000 +ATOM 356 CB LEU A 184 50.995 12.040 24.147 0.003 +ATOM 357 CA GLU A 185 53.952 10.127 20.907 0.000 +ATOM 358 CB GLU A 185 55.106 10.785 19.029 0.006 +ATOM 359 CA THR A 186 55.049 6.744 22.137 0.003 +ATOM 360 CB THR A 186 56.200 6.416 22.855 0.003 +ATOM 361 CA ALA A 187 51.795 6.221 24.019 0.002 +ATOM 362 CB ALA A 187 51.490 6.632 24.542 0.009 +ATOM 363 CA LEU A 188 49.911 6.905 20.789 0.008 +ATOM 364 CB LEU A 188 49.307 8.742 20.606 0.006 +ATOM 365 CA LYS A 189 51.834 4.127 19.026 0.001 +ATOM 366 CB LYS A 189 53.992 5.043 17.993 0.002 +ATOM 367 CA GLY A 190 50.182 1.425 21.141 0.009 +ATOM 368 CA GLU A 191 46.841 0.123 22.355 0.003 +ATOM 369 CB GLU A 191 46.382 -0.788 20.398 0.004 +ATOM 370 CA ASP A 192 46.644 0.967 26.046 0.004 +ATOM 371 CB ASP A 192 47.390 0.771 27.568 0.010 +ATOM 372 CA LYS A 193 43.964 3.669 26.507 0.005 +ATOM 373 CB LYS A 193 41.425 4.106 27.088 0.014 +ATOM 374 CA ALA A 194 44.979 4.243 30.116 0.004 +ATOM 375 CB ALA A 194 44.988 3.722 30.652 0.003 +ATOM 376 CA ALA A 195 48.547 4.748 28.949 0.001 +ATOM 377 CB ALA A 195 49.006 4.298 28.583 0.006 +ATOM 378 CA ILE A 196 47.429 7.286 26.385 0.007 +ATOM 379 CB ILE A 196 46.924 6.574 24.851 0.003 +ATOM 380 CA GLU A 197 45.260 8.891 29.041 0.008 +ATOM 381 CB GLU A 197 43.131 7.933 29.388 0.001 +ATOM 382 CA ALA A 198 48.027 8.712 31.632 0.014 +ATOM 383 CB ALA A 198 48.567 8.248 31.793 0.001 +ATOM 384 CA LYS A 199 50.450 10.723 29.560 0.007 +ATOM 385 CB LYS A 199 52.141 9.202 28.688 0.014 +ATOM 386 CA MET A 200 47.755 13.053 28.241 0.016 +ATOM 387 CB MET A 200 46.090 12.654 26.928 0.007 +ATOM 388 CA GLN A 201 47.282 14.078 31.826 0.004 +ATOM 389 CB GLN A 201 46.682 13.049 33.778 0.005 +ATOM 390 CA GLU A 202 51.084 14.358 32.121 0.003 +ATOM 391 CB GLU A 202 53.244 13.618 32.020 0.002 +ATOM 392 CA LEU A 203 51.012 16.883 29.294 0.002 +ATOM 393 CB LEU A 203 50.933 16.569 27.398 0.002 +ATOM 394 CA ALA A 204 48.086 18.621 30.978 0.003 +ATOM 395 CB ALA A 204 47.423 18.328 31.114 0.007 +ATOM 396 CA GLN A 205 50.031 18.614 34.271 0.002 +ATOM 397 CB GLN A 205 49.432 16.855 35.603 0.002 +ATOM 398 CA VAL A 206 52.943 20.538 32.759 0.002 +ATOM 399 CB VAL A 206 53.836 19.502 32.498 0.003 +ATOM 400 CA SER A 207 51.512 22.741 30.048 0.005 +ATOM 401 CB SER A 207 51.414 22.065 29.132 0.010 +ATOM 402 CA GLN A 208 50.121 25.398 32.378 0.016 +ATOM 403 CB GLN A 208 49.128 25.760 34.397 0.001 +ATOM 404 CA LYS A 209 52.384 28.211 31.209 0.004 +ATOM 405 CB LYS A 209 53.818 30.283 31.275 0.007 +ATOM 406 CA LEU A 210 52.158 27.249 27.548 0.005 +ATOM 407 CB LEU A 210 52.066 26.570 25.761 0.006 +ATOM 408 CA MET A 211 48.390 27.404 27.609 0.020 +ATOM 409 CB MET A 211 47.836 25.454 27.287 0.002 +ATOM 410 CA GLU A 212 48.660 30.849 29.181 0.003 +ATOM 411 CB GLU A 212 50.044 32.243 30.460 0.003 +ATOM 412 CA ILE A 213 50.943 32.003 26.351 0.005 +ATOM 413 CB ILE A 213 52.707 31.906 26.645 0.008 +ATOM 414 CA ALA A 214 49.049 30.118 23.651 0.004 +ATOM 415 CB ALA A 214 48.957 29.355 23.562 0.007 +ATOM 416 CA GLN A 215 45.806 31.674 24.912 0.005 +ATOM 417 CB GLN A 215 44.434 32.685 26.403 0.002 +TER +ATOM 418 CA ASN B 1 35.681 17.177 12.373 0.002 +ATOM 419 CB ASN B 1 35.703 18.762 12.968 0.010 +ATOM 420 CA ARG B 2 36.537 13.622 11.371 0.000 +ATOM 421 CB ARG B 2 35.599 11.376 13.223 0.002 +ATOM 422 CA LEU B 3 39.852 12.969 9.652 0.001 +ATOM 423 CB LEU B 3 40.904 14.198 10.656 0.022 +ATOM 424 CA LEU B 4 40.142 9.768 7.674 0.019 +ATOM 425 CB LEU B 4 38.552 9.538 8.614 0.008 +ATOM 426 CA LEU B 5 43.561 9.060 6.257 0.016 +ATOM 427 CB LEU B 5 44.512 7.899 7.546 0.004 +ATOM 428 CA THR B 6 46.025 8.720 3.288 0.015 +ATOM 429 CB THR B 6 46.977 9.668 2.734 0.036 +ATOM 430 CA GLY B 7 46.988 5.529 1.440 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.30 ENERGY 6.01817E+01 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.010 +ATOM 2 CB VAL A 1 2.518 0.542 -0.277 0.002 +ATOM 3 CA LEU A 2 3.441 -3.794 0.000 0.073 +ATOM 4 CB LEU A 2 2.752 -5.407 -0.908 0.003 +ATOM 5 CA LEU A 3 7.179 -3.752 0.560 0.142 +ATOM 6 CB LEU A 3 7.766 -4.520 -0.879 0.099 +ATOM 7 CA LEU A 4 10.020 -1.219 0.416 0.003 +ATOM 8 CB LEU A 4 9.645 0.032 1.920 0.013 +ATOM 9 CA ASP A 5 13.497 -1.276 -1.169 0.003 +ATOM 10 CB ASP A 5 13.259 -1.036 -2.867 0.001 +ATOM 11 CA VAL A 6 15.845 -0.875 1.804 0.002 +ATOM 12 CB VAL A 6 15.017 -1.302 2.829 0.007 +ATOM 13 CA THR A 7 19.563 -1.026 2.564 0.000 +ATOM 14 CB THR A 7 20.281 0.148 2.769 0.002 +ATOM 15 CA PRO A 8 20.101 -4.075 4.815 0.004 +ATOM 16 CB PRO A 8 20.622 -4.483 3.583 0.003 +ATOM 17 CA LEU A 9 23.399 -2.840 6.212 0.001 +ATOM 18 CB LEU A 9 24.419 -4.454 6.557 0.001 +ATOM 19 CA SER A 10 25.049 0.501 6.939 0.012 +ATOM 20 CB SER A 10 25.044 0.708 8.036 0.014 +ATOM 21 CA LEU A 11 26.961 2.210 4.169 0.016 +ATOM 22 CB LEU A 11 26.147 1.572 2.566 0.004 +ATOM 23 CA GLY A 12 30.495 3.478 5.077 0.009 +ATOM 24 CA ILE A 13 33.917 5.271 5.100 0.072 +ATOM 25 CB ILE A 13 33.326 6.674 5.997 0.007 +ATOM 26 CA GLU A 14 37.063 4.960 7.239 0.083 +ATOM 27 CB GLU A 14 38.880 3.432 7.333 0.028 +ATOM 28 CA THR A 15 38.766 6.360 10.328 0.024 +ATOM 29 CB THR A 15 38.361 6.622 11.462 0.120 +ATOM 30 CA MET A 16 42.094 7.658 11.441 0.004 +ATOM 31 CB MET A 16 42.588 9.622 12.171 0.003 +ATOM 32 CA GLY A 17 42.857 4.621 13.534 0.003 +ATOM 33 CA GLY A 18 40.284 2.361 11.885 0.012 +ATOM 34 CA VAL A 19 36.569 3.012 12.604 0.008 +ATOM 35 CB VAL A 19 35.969 3.889 13.517 0.010 +ATOM 36 CA MET A 20 33.961 3.105 9.789 0.009 +ATOM 37 CB MET A 20 32.045 2.152 9.034 0.023 +ATOM 38 CA THR A 21 31.696 6.077 10.575 0.037 +ATOM 39 CB THR A 21 30.676 6.814 10.940 0.110 +ATOM 40 CA THR A 22 28.508 5.624 8.467 0.018 +ATOM 41 CB THR A 22 27.470 4.994 9.168 0.035 +ATOM 42 CA LEU A 23 26.974 7.851 5.778 0.003 +ATOM 43 CB LEU A 23 28.488 8.747 4.986 0.003 +ATOM 44 CA ILE A 24 24.046 5.533 5.179 0.005 +ATOM 45 CB ILE A 24 23.511 5.736 3.506 0.004 +ATOM 46 CA ALA A 25 22.184 3.839 8.080 0.014 +ATOM 47 CB ALA A 25 21.847 4.341 8.514 0.008 +ATOM 48 CA LYS A 26 20.563 0.396 8.549 0.015 +ATOM 49 CB LYS A 26 20.389 -1.669 10.147 0.006 +ATOM 50 CA ASN A 27 17.207 -0.275 6.902 0.008 +ATOM 51 CB ASN A 27 16.952 -1.453 8.143 0.005 +ATOM 52 CA THR A 28 17.352 3.059 5.056 0.017 +ATOM 53 CB THR A 28 18.257 4.113 5.225 0.004 +ATOM 54 CA THR A 29 14.882 3.200 2.158 0.013 +ATOM 55 CB THR A 29 13.563 3.569 2.434 0.005 +ATOM 56 CA ILE A 30 16.313 3.603 -1.320 0.020 +ATOM 57 CB ILE A 30 17.436 2.336 -1.810 0.011 +ATOM 58 CA PRO A 31 16.582 6.834 -3.288 0.011 +ATOM 59 CB PRO A 31 15.613 6.542 -4.155 0.015 +ATOM 60 CA THR A 32 19.039 8.268 -0.809 0.014 +ATOM 61 CB THR A 32 19.151 7.484 0.317 0.007 +ATOM 62 CA LYS A 33 21.611 11.085 -1.016 0.007 +ATOM 63 CB LYS A 33 22.428 12.808 -2.750 0.004 +ATOM 64 CA HIS A 34 23.527 11.496 2.282 0.014 +ATOM 65 CB HIS A 34 22.095 10.455 3.530 0.001 +ATOM 66 CA SER A 35 26.494 13.751 3.006 0.034 +ATOM 67 CB SER A 35 26.448 14.292 2.051 0.010 +ATOM 68 CA GLN A 36 29.452 14.415 5.241 0.024 +ATOM 69 CB GLN A 36 29.720 13.510 7.319 0.011 +ATOM 70 CA VAL A 37 32.349 16.633 6.085 0.013 +ATOM 71 CB VAL A 37 32.605 17.879 5.684 0.121 +ATOM 72 CA PHE A 38 35.644 15.040 7.152 0.017 +ATOM 73 CB PHE A 38 34.535 13.231 6.147 0.009 +ATOM 74 CA SER A 39 39.222 16.270 6.645 0.001 +ATOM 75 CB SER A 39 39.635 17.285 6.546 0.002 +ATOM 76 CA THR A 40 42.852 15.345 6.011 0.007 +ATOM 77 CB THR A 40 43.894 16.089 5.426 0.010 +ATOM 78 CA ALA A 41 44.737 13.914 8.994 0.216 +ATOM 79 CB ALA A 41 44.625 13.229 8.888 0.039 +ATOM 80 CA GLU A 42 48.044 15.602 8.600 0.174 +ATOM 81 CB GLU A 42 49.270 14.312 7.775 0.100 +ATOM 82 CA ASP A 43 50.050 18.559 7.454 0.005 +ATOM 83 CB ASP A 43 50.215 19.377 8.997 0.008 +ATOM 84 CA ASN A 44 50.496 18.686 3.689 0.006 +ATOM 85 CB ASN A 44 51.818 19.279 2.897 0.001 +ATOM 86 CA GLN A 45 48.545 15.466 3.292 0.018 +ATOM 87 CB GLN A 45 47.289 13.788 4.151 0.003 +ATOM 88 CA SER A 46 48.665 15.789 -0.437 0.029 +ATOM 89 CB SER A 46 49.190 15.681 -1.424 0.030 +ATOM 90 CA ALA A 47 46.100 13.204 -1.498 0.015 +ATOM 91 CB ALA A 47 46.347 13.274 -2.227 0.032 +ATOM 92 CA VAL A 48 45.175 9.608 -1.492 0.021 +ATOM 93 CB VAL A 48 44.346 10.349 -0.460 0.035 +ATOM 94 CA SER A 49 42.350 7.922 0.285 0.113 +ATOM 95 CB SER A 49 42.848 6.958 0.701 0.003 +ATOM 96 CA ILE A 50 38.933 6.279 0.627 0.055 +ATOM 97 CB ILE A 50 37.889 7.472 -0.095 0.009 +ATOM 98 CA HIS A 51 37.721 2.694 1.321 0.059 +ATOM 99 CB HIS A 51 38.297 0.936 2.637 0.039 +ATOM 100 CA VAL A 52 34.023 1.795 1.116 0.013 +ATOM 101 CB VAL A 52 33.063 2.450 0.441 0.036 +ATOM 102 CA LEU A 53 32.556 -0.488 3.754 0.020 +ATOM 103 CB LEU A 53 33.949 -0.923 5.014 0.004 +ATOM 104 CA GLN A 54 29.077 -2.011 4.002 0.021 +ATOM 105 CB GLN A 54 27.632 -3.547 3.097 0.004 +ATOM 106 CA GLY A 55 28.160 -2.245 7.664 0.009 +ATOM 107 CA GLU A 56 27.639 -2.906 11.348 0.003 +ATOM 108 CB GLU A 56 25.417 -2.520 11.194 0.004 +ATOM 109 CA ARG A 57 31.147 -3.071 12.833 0.015 +ATOM 110 CB ARG A 57 31.934 -5.743 14.144 0.002 +ATOM 111 CA LYS A 58 32.912 -0.058 14.328 0.033 +ATOM 112 CB LYS A 58 31.010 0.314 15.915 0.005 +ATOM 113 CA ARG A 59 36.330 -1.565 13.518 0.014 +ATOM 114 CB ARG A 59 38.503 -3.076 15.100 0.003 +ATOM 115 CA ALA A 60 36.501 -0.853 9.778 0.002 +ATOM 116 CB ALA A 60 36.980 -0.359 9.491 0.003 +ATOM 117 CA ALA A 61 38.400 -4.042 9.154 0.000 +ATOM 118 CB ALA A 61 39.036 -4.042 9.542 0.002 +ATOM 119 CA ASP A 62 35.436 -5.953 10.516 0.000 +ATOM 120 CB ASP A 62 35.847 -6.098 12.186 0.006 +ATOM 121 CA ASN A 63 33.071 -4.663 7.830 0.003 +ATOM 122 CB ASN A 63 32.507 -3.336 8.720 0.006 +ATOM 123 CA LYS A 64 32.841 -5.605 4.139 0.006 +ATOM 124 CB LYS A 64 32.138 -6.919 2.079 0.002 +ATOM 125 CA SER A 65 35.080 -3.426 2.020 0.006 +ATOM 126 CB SER A 65 36.157 -3.446 1.644 0.001 +ATOM 127 CA LEU A 66 33.132 -2.622 -1.131 0.008 +ATOM 128 CB LEU A 66 31.284 -2.623 -0.588 0.012 +ATOM 129 CA GLY A 67 36.147 -0.885 -2.652 0.000 +ATOM 130 CA GLN A 68 38.818 1.794 -2.813 0.005 +ATOM 131 CB GLN A 68 40.609 1.762 -1.442 0.002 +ATOM 132 CA PHE A 69 39.251 5.429 -3.820 0.003 +ATOM 133 CB PHE A 69 37.528 6.766 -4.644 0.003 +ATOM 134 CA ASN A 70 41.749 8.211 -4.410 0.012 +ATOM 135 CB ASN A 70 43.144 7.453 -3.855 0.003 +ATOM 136 CA LEU A 71 40.997 11.885 -5.046 0.007 +ATOM 137 CB LEU A 71 40.120 13.542 -4.535 0.004 +ATOM 138 CA ASP A 72 44.319 13.787 -5.287 0.047 +ATOM 139 CB ASP A 72 45.245 13.272 -6.676 0.007 +ATOM 140 CA GLY A 73 45.749 17.267 -5.632 0.004 +ATOM 141 CA ILE A 74 45.068 18.860 -2.195 0.009 +ATOM 142 CB ILE A 74 45.963 18.596 -0.744 0.013 +ATOM 143 CA ASN A 75 46.752 22.227 -1.884 0.011 +ATOM 144 CB ASN A 75 46.170 22.971 -3.322 0.018 +ATOM 145 CA PRO A 76 49.183 22.450 1.048 0.006 +ATOM 146 CB PRO A 76 49.870 23.018 0.065 0.010 +ATOM 147 CA ALA A 77 47.173 23.125 4.217 0.002 +ATOM 148 CB ALA A 77 46.452 23.153 4.060 0.034 +ATOM 149 CA PRO A 78 47.300 22.407 7.944 0.013 +ATOM 150 CB PRO A 78 47.109 23.655 8.015 0.016 +ATOM 151 CA ARG A 79 45.684 19.320 9.436 0.017 +ATOM 152 CB ARG A 79 45.610 17.545 11.975 0.005 +ATOM 153 CA GLY A 80 41.908 19.372 9.549 0.005 +ATOM 154 CA MET A 81 41.452 22.337 7.236 0.017 +ATOM 155 CB MET A 81 42.311 24.195 7.835 0.002 +ATOM 156 CA PRO A 82 40.603 20.874 3.850 0.023 +ATOM 157 CB PRO A 82 41.841 20.644 3.782 0.012 +ATOM 158 CA GLN A 83 36.937 19.961 3.688 0.060 +ATOM 159 CB GLN A 83 36.227 22.097 3.362 0.005 +ATOM 160 CA ILE A 84 36.470 17.784 0.611 0.038 +ATOM 161 CB ILE A 84 37.681 16.500 0.475 0.004 +ATOM 162 CA GLU A 85 32.844 16.753 -0.012 0.025 +ATOM 163 CB GLU A 85 30.759 17.637 -0.340 0.021 +ATOM 164 CA VAL A 86 30.702 13.653 0.396 0.040 +ATOM 165 CB VAL A 86 31.249 12.468 -0.147 0.017 +ATOM 166 CA THR A 87 27.658 12.002 -1.049 0.034 +ATOM 167 CB THR A 87 27.133 12.945 -1.753 0.047 +ATOM 168 CA PHE A 88 26.726 8.371 -0.651 0.022 +ATOM 169 CB PHE A 88 28.285 7.000 0.542 0.003 +ATOM 170 CA ASP A 89 24.098 8.200 -3.389 0.001 +ATOM 171 CB ASP A 89 23.451 9.038 -4.675 0.006 +ATOM 172 CA ILE A 90 21.928 5.147 -3.952 0.010 +ATOM 173 CB ILE A 90 22.077 3.949 -2.647 0.004 +ATOM 174 CA ASP A 91 19.634 5.451 -6.966 0.013 +ATOM 175 CB ASP A 91 20.407 4.864 -8.423 0.015 +ATOM 176 CA ALA A 92 16.381 3.633 -7.788 0.006 +ATOM 177 CB ALA A 92 15.840 3.881 -8.228 0.005 +ATOM 178 CA ASP A 93 18.235 0.883 -9.637 0.005 +ATOM 179 CB ASP A 93 18.356 1.299 -11.317 0.007 +ATOM 180 CA GLY A 94 20.079 0.124 -6.380 0.003 +ATOM 181 CA ILE A 95 23.322 1.725 -7.569 0.007 +ATOM 182 CB ILE A 95 23.589 1.488 -9.311 0.000 +ATOM 183 CA LEU A 96 25.790 3.081 -4.994 0.020 +ATOM 184 CB LEU A 96 26.619 3.218 -3.227 0.003 +ATOM 185 CA HIS A 97 27.440 6.231 -6.325 0.010 +ATOM 186 CB HIS A 97 26.247 6.270 -8.153 0.004 +ATOM 187 CA VAL A 98 30.393 7.777 -4.387 0.007 +ATOM 188 CB VAL A 98 31.095 7.278 -3.314 0.024 +ATOM 189 CA SER A 99 32.075 11.141 -4.783 0.006 +ATOM 190 CB SER A 99 31.539 11.811 -5.528 0.003 +ATOM 191 CA ALA A 100 34.782 13.663 -3.961 0.004 +ATOM 192 CB ALA A 100 35.314 13.899 -4.422 0.013 +ATOM 193 CA LYS A 101 35.277 17.466 -3.722 0.003 +ATOM 194 CB LYS A 101 33.202 18.306 -4.934 0.002 +ATOM 195 CA ASP A 102 36.118 21.089 -4.218 0.007 +ATOM 196 CB ASP A 102 36.754 22.638 -4.625 0.003 +ATOM 197 CA LYS A 103 35.473 23.578 -1.418 0.037 +ATOM 198 CB LYS A 103 33.705 22.241 -0.312 0.010 +ATOM 199 CA ASN A 104 38.982 24.328 -2.713 0.038 +ATOM 200 CB ASN A 104 40.666 24.805 -2.567 0.011 +ATOM 201 CA SER A 105 40.357 23.011 -5.947 0.015 +ATOM 202 CB SER A 105 41.068 22.357 -6.543 0.026 +ATOM 203 CA GLY A 106 37.488 21.654 -8.001 0.001 +ATOM 204 CA LYS A 107 38.609 18.019 -7.897 0.004 +ATOM 205 CB LYS A 107 41.068 18.288 -8.534 0.002 +ATOM 206 CA GLU A 108 36.033 15.225 -8.190 0.012 +ATOM 207 CB GLU A 108 33.835 14.799 -8.117 0.000 +ATOM 208 CA GLN A 109 36.573 11.516 -7.876 0.029 +ATOM 209 CB GLN A 109 38.480 10.990 -8.722 0.001 +ATOM 210 CA LYS A 110 33.992 8.850 -8.560 0.009 +ATOM 211 CB LYS A 110 31.694 9.845 -9.234 0.003 +ATOM 212 CA ILE A 111 33.334 5.227 -7.481 0.001 +ATOM 213 CB ILE A 111 33.897 4.192 -6.149 0.000 +ATOM 214 CA THR A 112 30.267 3.315 -8.671 0.001 +ATOM 215 CB THR A 112 29.572 3.742 -9.786 0.001 +ATOM 216 CA ILE A 113 29.115 0.010 -7.208 0.005 +ATOM 217 CB ILE A 113 29.820 0.201 -5.593 0.001 +ATOM 218 CA LYS A 114 26.522 -2.413 -8.665 0.001 +ATOM 219 CB LYS A 114 27.715 -4.239 -10.068 0.007 +ATOM 220 CA ALA A 115 23.582 -3.158 -6.395 0.005 +ATOM 221 CB ALA A 115 22.944 -2.993 -6.767 0.004 +ATOM 222 CA SER A 116 24.557 -6.841 -6.372 0.002 +ATOM 223 CB SER A 116 24.921 -7.294 -7.369 0.002 +ATOM 224 CA SER A 117 27.863 -5.990 -4.689 0.001 +ATOM 225 CB SER A 117 28.532 -5.330 -5.315 0.002 +ATOM 226 CA GLY A 118 28.258 -6.201 -0.934 0.001 +ATOM 227 CA LEU A 119 27.295 -9.008 1.445 0.015 +ATOM 228 CB LEU A 119 28.156 -8.799 3.163 0.000 +ATOM 229 CA ASN A 120 24.848 -11.780 0.553 0.203 +ATOM 230 CB ASN A 120 25.335 -13.403 0.778 0.007 +ATOM 231 CA GLU A 121 21.783 -12.097 2.647 0.182 +ATOM 232 CB GLU A 121 20.158 -12.923 1.949 0.135 +ATOM 233 CA ASP A 122 23.276 -14.808 4.792 0.014 +ATOM 234 CB ASP A 122 22.732 -16.441 4.401 0.011 +ATOM 235 CA GLU A 123 26.443 -12.737 5.427 0.058 +ATOM 236 CB GLU A 123 27.684 -13.026 3.440 0.006 +ATOM 237 CA ILE A 124 24.257 -9.683 6.134 0.136 +ATOM 238 CB ILE A 124 22.955 -9.354 4.998 0.009 +ATOM 239 CA GLN A 125 22.613 -11.707 8.717 0.141 +ATOM 240 CB GLN A 125 21.459 -13.293 8.651 0.049 +ATOM 241 CA LYS A 126 26.050 -12.542 10.111 0.051 +ATOM 242 CB LYS A 126 28.439 -13.627 9.976 0.011 +ATOM 243 CA MET A 127 26.899 -8.847 10.032 0.049 +ATOM 244 CB MET A 127 28.893 -9.130 9.872 0.012 +ATOM 245 CA VAL A 128 24.110 -8.365 12.511 0.015 +ATOM 246 CB VAL A 128 22.709 -8.080 12.205 0.005 +ATOM 247 CA ARG A 129 24.743 -11.634 14.327 0.005 +ATOM 248 CB ARG A 129 23.953 -14.225 12.870 0.016 +ATOM 249 CA ASP A 130 28.354 -10.594 15.036 0.012 +ATOM 250 CB ASP A 130 29.361 -11.678 14.137 0.004 +ATOM 251 CA ALA A 131 27.767 -6.912 15.579 0.121 +ATOM 252 CB ALA A 131 27.444 -6.498 15.107 0.041 +ATOM 253 CA GLU A 132 25.692 -7.585 18.538 0.192 +ATOM 254 CB GLU A 132 23.865 -8.275 18.360 0.089 +ATOM 255 CA ALA A 133 28.054 -10.248 19.667 0.022 +ATOM 256 CB ALA A 133 28.062 -10.885 19.331 0.003 +ATOM 257 CA ASN A 134 30.927 -7.713 19.920 0.039 +ATOM 258 CB ASN A 134 31.711 -8.823 18.812 0.012 +ATOM 259 CA ALA A 135 28.815 -4.691 20.789 0.104 +ATOM 260 CB ALA A 135 28.124 -4.766 20.989 0.010 +ATOM 261 CA GLU A 136 30.766 -4.064 23.845 0.091 +ATOM 262 CB GLU A 136 31.061 -5.385 25.281 0.075 +ATOM 263 CA ALA A 137 34.019 -4.657 22.055 0.008 +ATOM 264 CB ALA A 137 34.187 -5.316 21.842 0.009 +ATOM 265 CA ASP A 138 33.000 -2.049 19.468 0.005 +ATOM 266 CB ASP A 138 32.440 -3.013 18.224 0.003 +ATOM 267 CA ARG A 139 32.247 0.121 22.477 0.017 +ATOM 268 CB ARG A 139 30.279 1.371 24.500 0.002 +ATOM 269 CA LYS A 140 35.794 -0.367 23.705 0.006 +ATOM 270 CB LYS A 140 36.060 -1.446 25.955 0.011 +ATOM 271 CA PHE A 141 37.433 -0.149 20.279 0.178 +ATOM 272 CB PHE A 141 37.960 0.323 18.040 0.002 +ATOM 273 CA GLU A 142 35.786 3.073 19.503 0.089 +ATOM 274 CB GLU A 142 33.886 3.546 19.761 0.130 +ATOM 275 CA GLU A 143 36.585 4.204 23.102 0.014 +ATOM 276 CB GLU A 143 36.101 3.652 25.317 0.005 +ATOM 277 CA LEU A 144 40.375 3.998 22.531 0.002 +ATOM 278 CB LEU A 144 41.641 2.580 22.126 0.004 +ATOM 279 CA VAL A 145 39.831 5.570 19.118 0.007 +ATOM 280 CB VAL A 145 39.747 5.039 17.825 0.004 +ATOM 281 CA GLN A 146 38.408 8.804 20.499 0.010 +ATOM 282 CB GLN A 146 36.645 9.910 21.358 0.001 +ATOM 283 CA THR A 147 40.779 8.824 23.493 0.063 +ATOM 284 CB THR A 147 41.448 7.972 24.438 0.007 +ATOM 285 CA ARG A 148 43.851 8.613 21.441 0.107 +ATOM 286 CB ARG A 148 44.181 6.994 19.255 0.041 +ATOM 287 CA ASN A 149 42.393 10.700 18.590 0.018 +ATOM 288 CB ASN A 149 41.645 10.080 17.238 0.004 +ATOM 289 CA GLN A 150 42.041 13.507 21.112 0.006 +ATOM 290 CB GLN A 150 40.278 13.110 22.532 0.006 +ATOM 291 CA GLY A 151 45.719 13.143 22.082 0.002 +ATOM 292 CA ASP A 152 46.686 13.321 18.425 0.001 +ATOM 293 CB ASP A 152 46.905 12.872 16.774 0.002 +ATOM 294 CA HIS A 153 45.077 16.758 18.518 0.005 +ATOM 295 CB HIS A 153 43.773 18.381 18.945 0.005 +ATOM 296 CA LEU A 154 46.945 17.403 21.765 0.006 +ATOM 297 CB LEU A 154 46.666 17.242 23.706 0.002 +ATOM 298 CA LEU A 155 50.212 16.317 20.174 0.004 +ATOM 299 CB LEU A 155 51.478 14.929 19.722 0.002 +ATOM 300 CA HIS A 156 49.636 18.307 16.994 0.003 +ATOM 301 CB HIS A 156 49.218 18.465 14.882 0.005 +ATOM 302 CA SER A 157 48.295 21.364 18.796 0.006 +ATOM 303 CB SER A 157 47.195 21.442 19.046 0.001 +ATOM 304 CA THR A 158 51.005 21.258 21.397 0.037 +ATOM 305 CB THR A 158 51.440 21.702 22.602 0.039 +ATOM 306 CA ARG A 159 53.810 20.613 18.929 0.347 +ATOM 307 CB ARG A 159 54.952 17.735 18.535 0.006 +ATOM 308 CA LYS A 160 53.367 23.728 16.929 0.207 +ATOM 309 CB LYS A 160 51.301 24.287 16.469 0.143 +ATOM 310 CA GLN A 161 51.981 25.677 19.994 0.034 +ATOM 311 CB GLN A 161 49.930 25.500 20.954 0.029 +ATOM 312 CA VAL A 162 55.363 25.808 21.785 0.205 +ATOM 313 CB VAL A 162 56.075 24.577 21.976 0.017 +ATOM 314 CA GLU A 163 56.986 26.499 18.568 0.231 +ATOM 315 CB GLU A 163 56.907 26.273 16.617 0.131 +ATOM 316 CA GLU A 164 55.200 29.720 18.231 0.062 +ATOM 317 CB GLU A 164 53.252 30.014 17.777 0.109 +ATOM 318 CA ALA A 165 55.783 30.665 21.819 0.004 +ATOM 319 CB ALA A 165 55.595 30.170 22.331 0.006 +ATOM 320 CA GLY A 166 59.478 30.294 20.982 0.001 +ATOM 321 CA ASP A 167 61.350 32.578 23.353 0.014 +ATOM 322 CB ASP A 167 62.782 33.056 22.568 0.003 +ATOM 323 CA LYS A 168 58.051 33.364 25.106 0.004 +ATOM 324 CB LYS A 168 56.234 34.581 23.755 0.001 +ATOM 325 CA LEU A 169 58.228 29.896 26.753 0.004 +ATOM 326 CB LEU A 169 57.613 28.126 26.344 0.010 +ATOM 327 CA PRO A 170 60.313 29.240 29.880 0.003 +ATOM 328 CB PRO A 170 59.246 29.812 30.484 0.001 +ATOM 329 CA ALA A 171 63.102 26.717 29.466 0.006 +ATOM 330 CB ALA A 171 63.807 26.783 29.660 0.001 +ATOM 331 CA ASP A 172 61.857 24.781 32.492 0.004 +ATOM 332 CB ASP A 172 62.503 25.410 33.987 0.006 +ATOM 333 CA ASP A 173 58.411 24.701 30.896 0.003 +ATOM 334 CB ASP A 173 57.634 26.038 31.651 0.001 +ATOM 335 CA LYS A 174 59.898 23.846 27.494 0.004 +ATOM 336 CB LYS A 174 60.872 24.092 25.137 0.005 +ATOM 337 CA THR A 175 61.732 20.829 28.846 0.001 +ATOM 338 CB THR A 175 62.935 20.892 29.554 0.003 +ATOM 339 CA ALA A 176 58.797 19.247 30.655 0.003 +ATOM 340 CB ALA A 176 58.522 19.494 31.284 0.005 +ATOM 341 CA ILE A 177 56.549 19.570 27.599 0.006 +ATOM 342 CB ILE A 177 56.023 20.993 28.412 0.014 +ATOM 343 CA GLU A 178 59.192 18.263 25.242 0.010 +ATOM 344 CB GLU A 178 60.089 19.745 23.729 0.011 +ATOM 345 CA SER A 179 59.468 15.139 27.417 0.000 +ATOM 346 CB SER A 179 60.188 15.320 28.311 0.007 +ATOM 347 CA ALA A 180 55.711 14.950 27.816 0.002 +ATOM 348 CB ALA A 180 55.278 15.300 28.314 0.001 +ATOM 349 CA LEU A 181 55.220 15.273 24.046 0.001 +ATOM 350 CB LEU A 181 54.769 17.022 23.323 0.005 +ATOM 351 CA THR A 182 57.654 12.444 23.375 0.002 +ATOM 352 CB THR A 182 59.054 12.435 23.319 0.001 +ATOM 353 CA ALA A 183 55.899 10.223 25.885 0.002 +ATOM 354 CB ALA A 183 55.860 10.364 26.614 0.004 +ATOM 355 CA LEU A 184 52.535 11.025 24.300 0.001 +ATOM 356 CB LEU A 184 50.987 12.154 24.080 0.002 +ATOM 357 CA GLU A 185 53.957 10.226 20.847 0.000 +ATOM 358 CB GLU A 185 55.107 10.876 18.976 0.006 +ATOM 359 CA THR A 186 55.040 6.846 22.103 0.003 +ATOM 360 CB THR A 186 56.200 6.523 22.823 0.003 +ATOM 361 CA ALA A 187 51.794 6.327 23.986 0.001 +ATOM 362 CB ALA A 187 51.493 6.755 24.508 0.012 +ATOM 363 CA LEU A 188 49.914 7.006 20.748 0.007 +ATOM 364 CB LEU A 188 49.308 8.840 20.551 0.005 +ATOM 365 CA LYS A 189 51.840 4.216 18.995 0.002 +ATOM 366 CB LYS A 189 53.991 5.129 17.963 0.002 +ATOM 367 CA GLY A 190 50.173 1.527 21.141 0.007 +ATOM 368 CA GLU A 191 46.832 0.229 22.351 0.006 +ATOM 369 CB GLU A 191 46.376 -0.698 20.393 0.006 +ATOM 370 CA ASP A 192 46.641 1.099 26.042 0.007 +ATOM 371 CB ASP A 192 47.386 0.912 27.558 0.010 +ATOM 372 CA LYS A 193 43.947 3.791 26.480 0.007 +ATOM 373 CB LYS A 193 41.431 4.234 27.054 0.019 +ATOM 374 CA ALA A 194 44.982 4.379 30.089 0.003 +ATOM 375 CB ALA A 194 44.980 3.868 30.630 0.003 +ATOM 376 CA ALA A 195 48.542 4.882 28.924 0.002 +ATOM 377 CB ALA A 195 48.997 4.432 28.561 0.006 +ATOM 378 CA ILE A 196 47.429 7.416 26.347 0.011 +ATOM 379 CB ILE A 196 46.919 6.694 24.817 0.003 +ATOM 380 CA GLU A 197 45.241 9.018 28.998 0.016 +ATOM 381 CB GLU A 197 43.132 8.075 29.346 0.003 +ATOM 382 CA ALA A 198 48.022 8.865 31.573 0.018 +ATOM 383 CB ALA A 198 48.563 8.398 31.745 0.001 +ATOM 384 CA LYS A 199 50.443 10.852 29.533 0.008 +ATOM 385 CB LYS A 199 52.150 9.331 28.635 0.020 +ATOM 386 CA MET A 200 47.741 13.200 28.145 0.010 +ATOM 387 CB MET A 200 46.088 12.783 26.851 0.007 +ATOM 388 CA GLN A 201 47.281 14.222 31.756 0.004 +ATOM 389 CB GLN A 201 46.683 13.207 33.703 0.005 +ATOM 390 CA GLU A 202 51.087 14.513 32.045 0.003 +ATOM 391 CB GLU A 202 53.238 13.776 31.946 0.003 +ATOM 392 CA LEU A 203 51.000 17.025 29.212 0.002 +ATOM 393 CB LEU A 203 50.927 16.699 27.310 0.001 +ATOM 394 CA ALA A 204 48.087 18.769 30.875 0.004 +ATOM 395 CB ALA A 204 47.421 18.468 31.017 0.007 +ATOM 396 CA GLN A 205 50.026 18.768 34.180 0.003 +ATOM 397 CB GLN A 205 49.429 17.029 35.507 0.004 +ATOM 398 CA VAL A 206 52.939 20.704 32.651 0.002 +ATOM 399 CB VAL A 206 53.834 19.662 32.394 0.001 +ATOM 400 CA SER A 207 51.513 22.881 29.920 0.005 +ATOM 401 CB SER A 207 51.404 22.196 29.014 0.009 +ATOM 402 CA GLN A 208 50.102 25.556 32.258 0.019 +ATOM 403 CB GLN A 208 49.126 25.924 34.258 0.002 +ATOM 404 CA LYS A 209 52.376 28.353 31.062 0.003 +ATOM 405 CB LYS A 209 53.819 30.439 31.122 0.007 +ATOM 406 CA LEU A 210 52.152 27.382 27.410 0.010 +ATOM 407 CB LEU A 210 52.067 26.684 25.619 0.008 +ATOM 408 CA MET A 211 48.393 27.547 27.470 0.033 +ATOM 409 CB MET A 211 47.832 25.579 27.152 0.003 +ATOM 410 CA GLU A 212 48.669 31.002 29.025 0.006 +ATOM 411 CB GLU A 212 50.040 32.384 30.287 0.006 +ATOM 412 CA ILE A 213 50.940 32.119 26.186 0.008 +ATOM 413 CB ILE A 213 52.699 32.037 26.474 0.007 +ATOM 414 CA ALA A 214 49.043 30.222 23.495 0.005 +ATOM 415 CB ALA A 214 48.950 29.461 23.408 0.003 +ATOM 416 CA GLN A 215 45.804 31.791 24.757 0.005 +ATOM 417 CB GLN A 215 44.428 32.812 26.232 0.001 +TER +ATOM 418 CA ASN B 1 35.677 17.241 12.289 0.003 +ATOM 419 CB ASN B 1 35.697 18.824 12.875 0.008 +ATOM 420 CA ARG B 2 36.532 13.664 11.299 0.002 +ATOM 421 CB ARG B 2 35.594 11.435 13.158 0.002 +ATOM 422 CA LEU B 3 39.849 13.015 9.586 0.003 +ATOM 423 CB LEU B 3 40.915 14.251 10.584 0.030 +ATOM 424 CA LEU B 4 40.141 9.797 7.611 0.041 +ATOM 425 CB LEU B 4 38.540 9.569 8.562 0.015 +ATOM 426 CA LEU B 5 43.584 9.069 6.203 0.021 +ATOM 427 CB LEU B 5 44.513 7.926 7.496 0.007 +ATOM 428 CA THR B 6 46.023 8.732 3.240 0.019 +ATOM 429 CB THR B 6 46.962 9.661 2.692 0.047 +ATOM 430 CA GLY B 7 46.985 5.545 1.420 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.40 ENERGY -1.18896E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.015 +ATOM 2 CB VAL A 1 2.522 0.536 -0.282 0.001 +ATOM 3 CA LEU A 2 3.430 -3.819 0.000 0.090 +ATOM 4 CB LEU A 2 2.755 -5.417 -0.877 0.003 +ATOM 5 CA LEU A 3 7.164 -3.731 0.644 0.172 +ATOM 6 CB LEU A 3 7.782 -4.553 -0.880 0.127 +ATOM 7 CA LEU A 4 10.019 -1.210 0.420 0.003 +ATOM 8 CB LEU A 4 9.648 0.033 1.905 0.016 +ATOM 9 CA ASP A 5 13.498 -1.294 -1.168 0.004 +ATOM 10 CB ASP A 5 13.261 -1.062 -2.862 0.002 +ATOM 11 CA VAL A 6 15.851 -0.874 1.798 0.003 +ATOM 12 CB VAL A 6 15.026 -1.295 2.834 0.005 +ATOM 13 CA THR A 7 19.565 -1.020 2.566 0.001 +ATOM 14 CB THR A 7 20.286 0.155 2.768 0.003 +ATOM 15 CA PRO A 8 20.105 -4.054 4.831 0.003 +ATOM 16 CB PRO A 8 20.621 -4.475 3.605 0.004 +ATOM 17 CA LEU A 9 23.400 -2.825 6.223 0.000 +ATOM 18 CB LEU A 9 24.418 -4.426 6.577 0.000 +ATOM 19 CA SER A 10 25.055 0.546 6.931 0.015 +ATOM 20 CB SER A 10 25.048 0.751 8.039 0.016 +ATOM 21 CA LEU A 11 26.976 2.227 4.158 0.025 +ATOM 22 CB LEU A 11 26.150 1.574 2.550 0.004 +ATOM 23 CA GLY A 12 30.510 3.507 5.056 0.007 +ATOM 24 CA ILE A 13 33.906 5.284 5.083 0.070 +ATOM 25 CB ILE A 13 33.324 6.697 5.965 0.008 +ATOM 26 CA GLU A 14 37.061 4.955 7.167 0.122 +ATOM 27 CB GLU A 14 38.868 3.467 7.300 0.028 +ATOM 28 CA THR A 15 38.801 6.419 10.282 0.022 +ATOM 29 CB THR A 15 38.366 6.695 11.454 0.138 +ATOM 30 CA MET A 16 42.093 7.708 11.404 0.007 +ATOM 31 CB MET A 16 42.591 9.678 12.115 0.001 +ATOM 32 CA GLY A 17 42.863 4.703 13.507 0.002 +ATOM 33 CA GLY A 18 40.275 2.410 11.864 0.010 +ATOM 34 CA VAL A 19 36.564 3.090 12.580 0.012 +ATOM 35 CB VAL A 19 35.961 3.956 13.495 0.010 +ATOM 36 CA MET A 20 33.962 3.118 9.772 0.016 +ATOM 37 CB MET A 20 32.058 2.188 9.028 0.026 +ATOM 38 CA THR A 21 31.707 6.150 10.517 0.042 +ATOM 39 CB THR A 21 30.647 6.882 10.901 0.128 +ATOM 40 CA THR A 22 28.529 5.668 8.445 0.020 +ATOM 41 CB THR A 22 27.486 5.035 9.147 0.032 +ATOM 42 CA LEU A 23 26.980 7.872 5.734 0.002 +ATOM 43 CB LEU A 23 28.496 8.769 4.934 0.005 +ATOM 44 CA ILE A 24 24.045 5.551 5.137 0.007 +ATOM 45 CB ILE A 24 23.515 5.742 3.471 0.004 +ATOM 46 CA ALA A 25 22.188 3.865 8.060 0.012 +ATOM 47 CB ALA A 25 21.841 4.376 8.484 0.008 +ATOM 48 CA LYS A 26 20.550 0.429 8.548 0.019 +ATOM 49 CB LYS A 26 20.391 -1.612 10.150 0.009 +ATOM 50 CA ASN A 27 17.213 -0.254 6.914 0.007 +ATOM 51 CB ASN A 27 16.956 -1.410 8.142 0.007 +ATOM 52 CA THR A 28 17.349 3.092 5.040 0.009 +ATOM 53 CB THR A 28 18.259 4.140 5.200 0.002 +ATOM 54 CA THR A 29 14.902 3.207 2.122 0.010 +ATOM 55 CB THR A 29 13.563 3.580 2.407 0.003 +ATOM 56 CA ILE A 30 16.304 3.569 -1.316 0.012 +ATOM 57 CB ILE A 30 17.436 2.310 -1.823 0.009 +ATOM 58 CA PRO A 31 16.580 6.831 -3.335 0.012 +ATOM 59 CB PRO A 31 15.607 6.520 -4.201 0.015 +ATOM 60 CA THR A 32 19.044 8.254 -0.859 0.020 +ATOM 61 CB THR A 32 19.152 7.471 0.277 0.006 +ATOM 62 CA LYS A 33 21.627 11.091 -1.083 0.003 +ATOM 63 CB LYS A 33 22.431 12.784 -2.818 0.005 +ATOM 64 CA HIS A 34 23.517 11.495 2.216 0.020 +ATOM 65 CB HIS A 34 22.098 10.471 3.469 0.002 +ATOM 66 CA SER A 35 26.486 13.753 2.925 0.045 +ATOM 67 CB SER A 35 26.449 14.295 1.958 0.015 +ATOM 68 CA GLN A 36 29.449 14.409 5.172 0.032 +ATOM 69 CB GLN A 36 29.716 13.541 7.232 0.012 +ATOM 70 CA VAL A 37 32.340 16.670 6.001 0.010 +ATOM 71 CB VAL A 37 32.614 17.939 5.580 0.163 +ATOM 72 CA PHE A 38 35.640 15.048 7.052 0.026 +ATOM 73 CB PHE A 38 34.546 13.258 6.073 0.011 +ATOM 74 CA SER A 39 39.224 16.296 6.556 0.002 +ATOM 75 CB SER A 39 39.639 17.318 6.448 0.005 +ATOM 76 CA THR A 40 42.854 15.366 5.918 0.010 +ATOM 77 CB THR A 40 43.887 16.112 5.329 0.010 +ATOM 78 CA ALA A 41 44.726 13.952 8.910 0.275 +ATOM 79 CB ALA A 41 44.614 13.253 8.806 0.059 +ATOM 80 CA GLU A 42 47.993 15.713 8.549 0.216 +ATOM 81 CB GLU A 42 49.292 14.325 7.678 0.138 +ATOM 82 CA ASP A 43 50.071 18.590 7.356 0.005 +ATOM 83 CB ASP A 43 50.221 19.412 8.885 0.009 +ATOM 84 CA ASN A 44 50.491 18.696 3.570 0.011 +ATOM 85 CB ASN A 44 51.820 19.291 2.788 0.002 +ATOM 86 CA GLN A 45 48.538 15.473 3.222 0.012 +ATOM 87 CB GLN A 45 47.295 13.804 4.070 0.002 +ATOM 88 CA SER A 46 48.678 15.794 -0.525 0.055 +ATOM 89 CB SER A 46 49.203 15.670 -1.527 0.037 +ATOM 90 CA ALA A 47 46.098 13.213 -1.585 0.029 +ATOM 91 CB ALA A 47 46.333 13.264 -2.308 0.039 +ATOM 92 CA VAL A 48 45.175 9.597 -1.542 0.042 +ATOM 93 CB VAL A 48 44.361 10.329 -0.533 0.055 +ATOM 94 CA SER A 49 42.332 7.894 0.253 0.127 +ATOM 95 CB SER A 49 42.845 6.953 0.664 0.006 +ATOM 96 CA ILE A 50 38.922 6.238 0.595 0.069 +ATOM 97 CB ILE A 50 37.882 7.463 -0.143 0.010 +ATOM 98 CA HIS A 51 37.754 2.692 1.322 0.079 +ATOM 99 CB HIS A 51 38.305 0.961 2.619 0.046 +ATOM 100 CA VAL A 52 34.033 1.778 1.114 0.011 +ATOM 101 CB VAL A 52 33.048 2.448 0.414 0.043 +ATOM 102 CA LEU A 53 32.547 -0.470 3.762 0.022 +ATOM 103 CB LEU A 53 33.947 -0.902 5.021 0.005 +ATOM 104 CA GLN A 54 29.079 -2.008 3.976 0.025 +ATOM 105 CB GLN A 54 27.639 -3.535 3.110 0.004 +ATOM 106 CA GLY A 55 28.161 -2.212 7.679 0.009 +ATOM 107 CA GLU A 56 27.637 -2.843 11.371 0.005 +ATOM 108 CB GLU A 56 25.419 -2.462 11.209 0.004 +ATOM 109 CA ARG A 57 31.152 -3.017 12.848 0.016 +ATOM 110 CB ARG A 57 31.936 -5.671 14.175 0.001 +ATOM 111 CA LYS A 58 32.928 0.014 14.308 0.036 +ATOM 112 CB LYS A 58 31.006 0.395 15.915 0.006 +ATOM 113 CA ARG A 59 36.351 -1.505 13.528 0.014 +ATOM 114 CB ARG A 59 38.501 -3.000 15.108 0.004 +ATOM 115 CA ALA A 60 36.503 -0.801 9.787 0.002 +ATOM 116 CB ALA A 60 36.981 -0.318 9.491 0.002 +ATOM 117 CA ALA A 61 38.402 -4.002 9.175 0.001 +ATOM 118 CB ALA A 61 39.037 -3.997 9.557 0.002 +ATOM 119 CA ASP A 62 35.436 -5.904 10.545 0.000 +ATOM 120 CB ASP A 62 35.847 -6.035 12.209 0.005 +ATOM 121 CA ASN A 63 33.071 -4.627 7.851 0.003 +ATOM 122 CB ASN A 63 32.509 -3.303 8.734 0.005 +ATOM 123 CA LYS A 64 32.850 -5.587 4.176 0.007 +ATOM 124 CB LYS A 64 32.143 -6.913 2.112 0.001 +ATOM 125 CA SER A 65 35.083 -3.424 2.039 0.004 +ATOM 126 CB SER A 65 36.157 -3.445 1.657 0.001 +ATOM 127 CA LEU A 66 33.130 -2.640 -1.112 0.008 +ATOM 128 CB LEU A 66 31.281 -2.638 -0.568 0.012 +ATOM 129 CA GLY A 67 36.138 -0.912 -2.659 0.001 +ATOM 130 CA GLN A 68 38.833 1.774 -2.815 0.004 +ATOM 131 CB GLN A 68 40.611 1.752 -1.455 0.002 +ATOM 132 CA PHE A 69 39.240 5.411 -3.861 0.004 +ATOM 133 CB PHE A 69 37.530 6.734 -4.690 0.002 +ATOM 134 CA ASN A 70 41.759 8.177 -4.459 0.016 +ATOM 135 CB ASN A 70 43.147 7.420 -3.903 0.003 +ATOM 136 CA LEU A 71 41.007 11.869 -5.115 0.005 +ATOM 137 CB LEU A 71 40.128 13.513 -4.613 0.005 +ATOM 138 CA ASP A 72 44.318 13.743 -5.374 0.035 +ATOM 139 CB ASP A 72 45.242 13.228 -6.745 0.009 +ATOM 140 CA GLY A 73 45.759 17.202 -5.745 0.003 +ATOM 141 CA ILE A 74 45.072 18.865 -2.293 0.011 +ATOM 142 CB ILE A 74 45.966 18.591 -0.842 0.009 +ATOM 143 CA ASN A 75 46.744 22.201 -2.026 0.006 +ATOM 144 CB ASN A 75 46.171 22.933 -3.451 0.013 +ATOM 145 CA PRO A 76 49.193 22.451 0.920 0.003 +ATOM 146 CB PRO A 76 49.876 23.008 -0.073 0.009 +ATOM 147 CA ALA A 77 47.175 23.146 4.096 0.003 +ATOM 148 CB ALA A 77 46.440 23.159 3.936 0.029 +ATOM 149 CA PRO A 78 47.308 22.435 7.815 0.022 +ATOM 150 CB PRO A 78 47.108 23.705 7.881 0.020 +ATOM 151 CA ARG A 79 45.682 19.349 9.337 0.020 +ATOM 152 CB ARG A 79 45.608 17.608 11.871 0.006 +ATOM 153 CA GLY A 80 41.916 19.410 9.444 0.002 +ATOM 154 CA MET A 81 41.444 22.369 7.094 0.012 +ATOM 155 CB MET A 81 42.315 24.233 7.696 0.002 +ATOM 156 CA PRO A 82 40.624 20.908 3.756 0.026 +ATOM 157 CB PRO A 82 41.854 20.657 3.668 0.015 +ATOM 158 CA GLN A 83 36.902 19.977 3.562 0.050 +ATOM 159 CB GLN A 83 36.223 22.107 3.239 0.003 +ATOM 160 CA ILE A 84 36.460 17.777 0.528 0.033 +ATOM 161 CB ILE A 84 37.682 16.490 0.385 0.005 +ATOM 162 CA GLU A 85 32.857 16.785 -0.114 0.031 +ATOM 163 CB GLU A 85 30.773 17.635 -0.441 0.019 +ATOM 164 CA VAL A 86 30.716 13.630 0.330 0.043 +ATOM 165 CB VAL A 86 31.263 12.454 -0.215 0.023 +ATOM 166 CA THR A 87 27.657 11.969 -1.114 0.048 +ATOM 167 CB THR A 87 27.123 12.941 -1.844 0.069 +ATOM 168 CA PHE A 88 26.743 8.344 -0.689 0.032 +ATOM 169 CB PHE A 88 28.285 7.000 0.496 0.003 +ATOM 170 CA ASP A 89 24.097 8.164 -3.434 0.001 +ATOM 171 CB ASP A 89 23.446 9.007 -4.733 0.007 +ATOM 172 CA ILE A 90 21.933 5.122 -3.986 0.011 +ATOM 173 CB ILE A 90 22.083 3.924 -2.669 0.003 +ATOM 174 CA ASP A 91 19.634 5.402 -7.017 0.013 +ATOM 175 CB ASP A 91 20.403 4.816 -8.443 0.017 +ATOM 176 CA ALA A 92 16.379 3.588 -7.817 0.004 +ATOM 177 CB ALA A 92 15.848 3.827 -8.256 0.005 +ATOM 178 CA ASP A 93 18.238 0.826 -9.652 0.005 +ATOM 179 CB ASP A 93 18.356 1.229 -11.319 0.009 +ATOM 180 CA GLY A 94 20.066 0.076 -6.385 0.002 +ATOM 181 CA ILE A 95 23.330 1.676 -7.583 0.004 +ATOM 182 CB ILE A 95 23.592 1.429 -9.323 0.000 +ATOM 183 CA LEU A 96 25.797 3.055 -5.012 0.015 +ATOM 184 CB LEU A 96 26.622 3.197 -3.249 0.002 +ATOM 185 CA HIS A 97 27.416 6.181 -6.384 0.016 +ATOM 186 CB HIS A 97 26.253 6.215 -8.187 0.007 +ATOM 187 CA VAL A 98 30.403 7.750 -4.428 0.001 +ATOM 188 CB VAL A 98 31.104 7.245 -3.346 0.023 +ATOM 189 CA SER A 99 32.079 11.103 -4.851 0.001 +ATOM 190 CB SER A 99 31.541 11.779 -5.595 0.004 +ATOM 191 CA ALA A 100 34.779 13.628 -4.036 0.004 +ATOM 192 CB ALA A 100 35.326 13.871 -4.503 0.014 +ATOM 193 CA LYS A 101 35.277 17.443 -3.814 0.007 +ATOM 194 CB LYS A 101 33.203 18.272 -5.034 0.003 +ATOM 195 CA ASP A 102 36.111 21.045 -4.340 0.005 +ATOM 196 CB ASP A 102 36.753 22.602 -4.750 0.002 +ATOM 197 CA LYS A 103 35.474 23.571 -1.557 0.046 +ATOM 198 CB LYS A 103 33.697 22.229 -0.437 0.011 +ATOM 199 CA ASN A 104 39.023 24.312 -2.841 0.043 +ATOM 200 CB ASN A 104 40.660 24.777 -2.707 0.013 +ATOM 201 CA SER A 105 40.348 22.988 -6.068 0.010 +ATOM 202 CB SER A 105 41.083 22.310 -6.679 0.030 +ATOM 203 CA GLY A 106 37.481 21.597 -8.133 0.002 +ATOM 204 CA LYS A 107 38.618 17.971 -7.997 0.006 +ATOM 205 CB LYS A 107 41.067 18.230 -8.636 0.002 +ATOM 206 CA GLU A 108 36.030 15.177 -8.290 0.010 +ATOM 207 CB GLU A 108 33.838 14.748 -8.202 0.001 +ATOM 208 CA GLN A 109 36.558 11.459 -7.929 0.039 +ATOM 209 CB GLN A 109 38.484 10.931 -8.787 0.003 +ATOM 210 CA LYS A 110 33.973 8.802 -8.621 0.011 +ATOM 211 CB LYS A 110 31.701 9.784 -9.293 0.004 +ATOM 212 CA ILE A 111 33.347 5.183 -7.518 0.002 +ATOM 213 CB ILE A 111 33.899 4.152 -6.174 0.001 +ATOM 214 CA THR A 112 30.266 3.258 -8.688 0.000 +ATOM 215 CB THR A 112 29.574 3.684 -9.809 0.001 +ATOM 216 CA ILE A 113 29.120 -0.029 -7.217 0.005 +ATOM 217 CB ILE A 113 29.824 0.163 -5.597 0.000 +ATOM 218 CA LYS A 114 26.522 -2.474 -8.662 0.001 +ATOM 219 CB LYS A 114 27.710 -4.298 -10.043 0.008 +ATOM 220 CA ALA A 115 23.585 -3.192 -6.380 0.003 +ATOM 221 CB ALA A 115 22.950 -3.033 -6.755 0.003 +ATOM 222 CA SER A 116 24.558 -6.886 -6.351 0.003 +ATOM 223 CB SER A 116 24.920 -7.344 -7.334 0.001 +ATOM 224 CA SER A 117 27.863 -6.019 -4.655 0.001 +ATOM 225 CB SER A 117 28.537 -5.368 -5.289 0.002 +ATOM 226 CA GLY A 118 28.259 -6.216 -0.900 0.000 +ATOM 227 CA LEU A 119 27.295 -9.006 1.484 0.025 +ATOM 228 CB LEU A 119 28.155 -8.789 3.209 0.001 +ATOM 229 CA ASN A 120 24.866 -11.803 0.605 0.255 +ATOM 230 CB ASN A 120 25.335 -13.401 0.842 0.008 +ATOM 231 CA GLU A 121 21.854 -12.041 2.752 0.236 +ATOM 232 CB GLU A 121 20.125 -12.934 2.004 0.180 +ATOM 233 CA ASP A 122 23.280 -14.803 4.874 0.019 +ATOM 234 CB ASP A 122 22.738 -16.417 4.496 0.014 +ATOM 235 CA GLU A 123 26.442 -12.719 5.471 0.092 +ATOM 236 CB GLU A 123 27.680 -13.018 3.515 0.012 +ATOM 237 CA ILE A 124 24.266 -9.646 6.152 0.181 +ATOM 238 CB ILE A 124 22.956 -9.328 5.036 0.015 +ATOM 239 CA GLN A 125 22.652 -11.610 8.803 0.168 +ATOM 240 CB GLN A 125 21.445 -13.273 8.725 0.086 +ATOM 241 CA LYS A 126 26.080 -12.507 10.169 0.057 +ATOM 242 CB LYS A 126 28.432 -13.573 10.043 0.013 +ATOM 243 CA MET A 127 26.833 -8.804 10.068 0.079 +ATOM 244 CB MET A 127 28.906 -9.087 9.914 0.025 +ATOM 245 CA VAL A 128 24.129 -8.295 12.559 0.007 +ATOM 246 CB VAL A 128 22.714 -8.021 12.253 0.008 +ATOM 247 CA ARG A 129 24.745 -11.561 14.379 0.009 +ATOM 248 CB ARG A 129 23.956 -14.150 12.951 0.018 +ATOM 249 CA ASP A 130 28.366 -10.530 15.091 0.026 +ATOM 250 CB ASP A 130 29.366 -11.603 14.201 0.003 +ATOM 251 CA ALA A 131 27.761 -6.843 15.596 0.172 +ATOM 252 CB ALA A 131 27.431 -6.415 15.123 0.062 +ATOM 253 CA GLU A 132 25.767 -7.441 18.590 0.254 +ATOM 254 CB GLU A 132 23.835 -8.191 18.400 0.139 +ATOM 255 CA ALA A 133 28.065 -10.162 19.738 0.035 +ATOM 256 CB ALA A 133 28.068 -10.789 19.391 0.006 +ATOM 257 CA ASN A 134 30.937 -7.624 19.942 0.078 +ATOM 258 CB ASN A 134 31.706 -8.720 18.864 0.015 +ATOM 259 CA ALA A 135 28.806 -4.609 20.799 0.153 +ATOM 260 CB ALA A 135 28.116 -4.664 21.010 0.019 +ATOM 261 CA GLU A 136 30.767 -3.869 23.821 0.133 +ATOM 262 CB GLU A 136 31.068 -5.272 25.330 0.118 +ATOM 263 CA ALA A 137 34.019 -4.556 22.085 0.008 +ATOM 264 CB ALA A 137 34.189 -5.213 21.861 0.018 +ATOM 265 CA ASP A 138 33.010 -1.948 19.479 0.007 +ATOM 266 CB ASP A 138 32.439 -2.924 18.234 0.004 +ATOM 267 CA ARG A 139 32.234 0.250 22.474 0.023 +ATOM 268 CB ARG A 139 30.280 1.497 24.484 0.003 +ATOM 269 CA LYS A 140 35.792 -0.234 23.706 0.011 +ATOM 270 CB LYS A 140 36.062 -1.315 25.969 0.012 +ATOM 271 CA PHE A 141 37.443 -0.069 20.266 0.230 +ATOM 272 CB PHE A 141 37.961 0.410 18.032 0.004 +ATOM 273 CA GLU A 142 35.869 3.188 19.490 0.131 +ATOM 274 CB GLU A 142 33.855 3.661 19.753 0.173 +ATOM 275 CA GLU A 143 36.569 4.313 23.085 0.021 +ATOM 276 CB GLU A 143 36.100 3.786 25.286 0.008 +ATOM 277 CA LEU A 144 40.372 4.119 22.507 0.003 +ATOM 278 CB LEU A 144 41.644 2.695 22.113 0.003 +ATOM 279 CA VAL A 145 39.836 5.673 19.081 0.007 +ATOM 280 CB VAL A 145 39.751 5.130 17.787 0.006 +ATOM 281 CA GLN A 146 38.402 8.919 20.445 0.020 +ATOM 282 CB GLN A 146 36.645 10.019 21.298 0.001 +ATOM 283 CA THR A 147 40.773 8.917 23.448 0.089 +ATOM 284 CB THR A 147 41.445 8.095 24.385 0.010 +ATOM 285 CA ARG A 148 43.850 8.778 21.431 0.136 +ATOM 286 CB ARG A 148 44.191 7.081 19.195 0.064 +ATOM 287 CA ASN A 149 42.406 10.784 18.540 0.024 +ATOM 288 CB ASN A 149 41.650 10.163 17.178 0.004 +ATOM 289 CA GLN A 150 42.038 13.617 21.048 0.009 +ATOM 290 CB GLN A 150 40.287 13.230 22.452 0.008 +ATOM 291 CA GLY A 151 45.713 13.258 22.005 0.002 +ATOM 292 CA ASP A 152 46.697 13.415 18.342 0.002 +ATOM 293 CB ASP A 152 46.907 12.956 16.703 0.002 +ATOM 294 CA HIS A 153 45.076 16.856 18.427 0.005 +ATOM 295 CB HIS A 153 43.777 18.481 18.834 0.005 +ATOM 296 CA LEU A 154 46.937 17.515 21.665 0.006 +ATOM 297 CB LEU A 154 46.672 17.362 23.609 0.002 +ATOM 298 CA LEU A 155 50.209 16.425 20.084 0.004 +ATOM 299 CB LEU A 155 51.483 15.031 19.639 0.002 +ATOM 300 CA HIS A 156 49.639 18.402 16.884 0.005 +ATOM 301 CB HIS A 156 49.219 18.543 14.784 0.006 +ATOM 302 CA SER A 157 48.287 21.456 18.672 0.007 +ATOM 303 CB SER A 157 47.193 21.541 18.923 0.002 +ATOM 304 CA THR A 158 51.009 21.376 21.265 0.046 +ATOM 305 CB THR A 158 51.445 21.827 22.498 0.044 +ATOM 306 CA ARG A 159 53.809 20.669 18.799 0.428 +ATOM 307 CB ARG A 159 54.951 17.835 18.431 0.005 +ATOM 308 CA LYS A 160 53.483 23.816 16.852 0.282 +ATOM 309 CB LYS A 160 51.265 24.386 16.326 0.200 +ATOM 310 CA GLN A 161 51.967 25.770 19.807 0.053 +ATOM 311 CB GLN A 161 49.931 25.607 20.793 0.032 +ATOM 312 CA VAL A 162 55.360 25.894 21.672 0.259 +ATOM 313 CB VAL A 162 56.069 24.690 21.849 0.028 +ATOM 314 CA GLU A 163 57.010 26.590 18.476 0.286 +ATOM 315 CB GLU A 163 56.915 26.346 16.431 0.192 +ATOM 316 CA GLU A 164 55.260 29.816 18.069 0.067 +ATOM 317 CB GLU A 164 53.220 30.111 17.597 0.156 +ATOM 318 CA ALA A 165 55.777 30.766 21.639 0.004 +ATOM 319 CB ALA A 165 55.595 30.281 22.169 0.010 +ATOM 320 CA GLY A 166 59.478 30.405 20.819 0.001 +ATOM 321 CA ASP A 167 61.351 32.695 23.170 0.011 +ATOM 322 CB ASP A 167 62.784 33.171 22.378 0.002 +ATOM 323 CA LYS A 168 58.037 33.501 24.904 0.003 +ATOM 324 CB LYS A 168 56.233 34.705 23.563 0.000 +ATOM 325 CA LEU A 169 58.237 30.031 26.590 0.000 +ATOM 326 CB LEU A 169 57.612 28.255 26.180 0.010 +ATOM 327 CA PRO A 170 60.308 29.392 29.711 0.005 +ATOM 328 CB PRO A 170 59.248 29.971 30.314 0.000 +ATOM 329 CA ALA A 171 63.105 26.865 29.322 0.005 +ATOM 330 CB ALA A 171 63.810 26.942 29.508 0.001 +ATOM 331 CA ASP A 172 61.870 24.963 32.352 0.005 +ATOM 332 CB ASP A 172 62.507 25.587 33.837 0.007 +ATOM 333 CA ASP A 173 58.413 24.859 30.761 0.002 +ATOM 334 CB ASP A 173 57.635 26.203 31.507 0.001 +ATOM 335 CA LYS A 174 59.901 23.984 27.358 0.003 +ATOM 336 CB LYS A 174 60.876 24.219 25.006 0.004 +ATOM 337 CA THR A 175 61.726 20.978 28.723 0.000 +ATOM 338 CB THR A 175 62.932 21.047 29.434 0.002 +ATOM 339 CA ALA A 176 58.802 19.411 30.553 0.003 +ATOM 340 CB ALA A 176 58.520 19.663 31.170 0.006 +ATOM 341 CA ILE A 177 56.544 19.702 27.485 0.006 +ATOM 342 CB ILE A 177 56.022 21.153 28.297 0.018 +ATOM 343 CA GLU A 178 59.202 18.400 25.127 0.012 +ATOM 344 CB GLU A 178 60.086 19.859 23.615 0.012 +ATOM 345 CA SER A 179 59.469 15.295 27.333 0.000 +ATOM 346 CB SER A 179 60.183 15.466 28.219 0.007 +ATOM 347 CA ALA A 180 55.713 15.083 27.725 0.002 +ATOM 348 CB ALA A 180 55.281 15.450 28.226 0.001 +ATOM 349 CA LEU A 181 55.220 15.403 23.968 0.000 +ATOM 350 CB LEU A 181 54.771 17.136 23.226 0.005 +ATOM 351 CA THR A 182 57.654 12.559 23.296 0.002 +ATOM 352 CB THR A 182 59.057 12.555 23.244 0.001 +ATOM 353 CA ALA A 183 55.897 10.363 25.823 0.001 +ATOM 354 CB ALA A 183 55.868 10.503 26.554 0.003 +ATOM 355 CA LEU A 184 52.535 11.150 24.236 0.002 +ATOM 356 CB LEU A 184 50.985 12.279 24.009 0.002 +ATOM 357 CA GLU A 185 53.963 10.340 20.782 0.001 +ATOM 358 CB GLU A 185 55.111 10.977 18.919 0.007 +ATOM 359 CA THR A 186 55.040 6.956 22.069 0.003 +ATOM 360 CB THR A 186 56.203 6.640 22.789 0.003 +ATOM 361 CA ALA A 187 51.795 6.447 23.946 0.001 +ATOM 362 CB ALA A 187 51.501 6.892 24.470 0.013 +ATOM 363 CA LEU A 188 49.923 7.115 20.704 0.006 +ATOM 364 CB LEU A 188 49.314 8.949 20.494 0.005 +ATOM 365 CA LYS A 189 51.849 4.316 18.964 0.003 +ATOM 366 CB LYS A 189 53.993 5.224 17.932 0.001 +ATOM 367 CA GLY A 190 50.171 1.641 21.137 0.006 +ATOM 368 CA GLU A 191 46.827 0.346 22.350 0.010 +ATOM 369 CB GLU A 191 46.374 -0.598 20.387 0.007 +ATOM 370 CA ASP A 192 46.641 1.246 26.038 0.010 +ATOM 371 CB ASP A 192 47.385 1.066 27.549 0.011 +ATOM 372 CA LYS A 193 43.933 3.925 26.453 0.010 +ATOM 373 CB LYS A 193 41.444 4.375 27.018 0.023 +ATOM 374 CA ALA A 194 44.986 4.531 30.058 0.003 +ATOM 375 CB ALA A 194 44.977 4.029 30.606 0.003 +ATOM 376 CA ALA A 195 48.547 5.031 28.899 0.005 +ATOM 377 CB ALA A 195 48.992 4.579 28.537 0.006 +ATOM 378 CA ILE A 196 47.431 7.559 26.308 0.014 +ATOM 379 CB ILE A 196 46.918 6.826 24.780 0.003 +ATOM 380 CA GLU A 197 45.223 9.159 28.949 0.029 +ATOM 381 CB GLU A 197 43.139 8.231 29.299 0.005 +ATOM 382 CA ALA A 198 48.019 9.028 31.516 0.023 +ATOM 383 CB ALA A 198 48.562 8.561 31.696 0.004 +ATOM 384 CA LYS A 199 50.437 11.003 29.498 0.007 +ATOM 385 CB LYS A 199 52.163 9.474 28.576 0.024 +ATOM 386 CA MET A 200 47.735 13.357 28.046 0.004 +ATOM 387 CB MET A 200 46.091 12.924 26.769 0.005 +ATOM 388 CA GLN A 201 47.287 14.382 31.681 0.004 +ATOM 389 CB GLN A 201 46.688 13.381 33.621 0.006 +ATOM 390 CA GLU A 202 51.093 14.682 31.962 0.002 +ATOM 391 CB GLU A 202 53.236 13.948 31.866 0.004 +ATOM 392 CA LEU A 203 50.992 17.179 29.121 0.003 +ATOM 393 CB LEU A 203 50.925 16.840 27.215 0.001 +ATOM 394 CA ALA A 204 48.094 18.932 30.770 0.004 +ATOM 395 CB ALA A 204 47.423 18.623 30.913 0.007 +ATOM 396 CA GLN A 205 50.024 18.938 34.078 0.004 +ATOM 397 CB GLN A 205 49.430 17.220 35.403 0.007 +ATOM 398 CA VAL A 206 52.939 20.882 32.538 0.003 +ATOM 399 CB VAL A 206 53.836 19.834 32.282 0.000 +ATOM 400 CA SER A 207 51.517 23.040 29.780 0.006 +ATOM 401 CB SER A 207 51.399 22.343 28.885 0.008 +ATOM 402 CA GLN A 208 50.088 25.727 32.128 0.018 +ATOM 403 CB GLN A 208 49.129 26.103 34.108 0.002 +ATOM 404 CA LYS A 209 52.372 28.509 30.903 0.002 +ATOM 405 CB LYS A 209 53.823 30.609 30.955 0.007 +ATOM 406 CA LEU A 210 52.153 27.526 27.259 0.013 +ATOM 407 CB LEU A 210 52.074 26.810 25.465 0.012 +ATOM 408 CA MET A 211 48.398 27.709 27.320 0.041 +ATOM 409 CB MET A 211 47.832 25.715 27.006 0.004 +ATOM 410 CA GLU A 212 48.684 31.169 28.857 0.009 +ATOM 411 CB GLU A 212 50.040 32.537 30.100 0.008 +ATOM 412 CA ILE A 213 50.943 32.245 26.008 0.010 +ATOM 413 CB ILE A 213 52.695 32.179 26.290 0.006 +ATOM 414 CA ALA A 214 49.038 30.335 23.326 0.006 +ATOM 415 CB ALA A 214 48.948 29.579 23.244 0.002 +ATOM 416 CA GLN A 215 45.807 31.920 24.589 0.004 +ATOM 417 CB GLN A 215 44.427 32.951 26.047 0.001 +TER +ATOM 418 CA ASN B 1 35.678 17.310 12.198 0.004 +ATOM 419 CB ASN B 1 35.695 18.893 12.774 0.007 +ATOM 420 CA ARG B 2 36.530 13.713 11.223 0.003 +ATOM 421 CB ARG B 2 35.593 11.501 13.089 0.002 +ATOM 422 CA LEU B 3 39.848 13.068 9.515 0.006 +ATOM 423 CB LEU B 3 40.930 14.313 10.508 0.037 +ATOM 424 CA LEU B 4 40.148 9.831 7.539 0.056 +ATOM 425 CB LEU B 4 38.528 9.606 8.504 0.020 +ATOM 426 CA LEU B 5 43.616 9.079 6.143 0.020 +ATOM 427 CB LEU B 5 44.519 7.958 7.442 0.007 +ATOM 428 CA THR B 6 46.021 8.751 3.193 0.020 +ATOM 429 CB THR B 6 46.949 9.657 2.648 0.051 +ATOM 430 CA GLY B 7 46.987 5.561 1.397 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.50 ENERGY -2.14309E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.018 +ATOM 2 CB VAL A 1 2.530 0.537 -0.286 0.001 +ATOM 3 CA LEU A 2 3.424 -3.830 0.000 0.092 +ATOM 4 CB LEU A 2 2.762 -5.418 -0.847 0.004 +ATOM 5 CA LEU A 3 7.154 -3.701 0.730 0.164 +ATOM 6 CB LEU A 3 7.805 -4.579 -0.883 0.133 +ATOM 7 CA LEU A 4 10.024 -1.193 0.425 0.003 +ATOM 8 CB LEU A 4 9.656 0.040 1.890 0.017 +ATOM 9 CA ASP A 5 13.501 -1.303 -1.166 0.004 +ATOM 10 CB ASP A 5 13.266 -1.079 -2.855 0.003 +ATOM 11 CA VAL A 6 15.859 -0.865 1.791 0.003 +ATOM 12 CB VAL A 6 15.038 -1.281 2.839 0.003 +ATOM 13 CA THR A 7 19.573 -1.008 2.569 0.003 +ATOM 14 CB THR A 7 20.296 0.168 2.769 0.003 +ATOM 15 CA PRO A 8 20.112 -4.028 4.841 0.003 +ATOM 16 CB PRO A 8 20.623 -4.461 3.629 0.005 +ATOM 17 CA LEU A 9 23.408 -2.798 6.234 0.000 +ATOM 18 CB LEU A 9 24.422 -4.392 6.597 0.000 +ATOM 19 CA SER A 10 25.059 0.589 6.925 0.016 +ATOM 20 CB SER A 10 25.056 0.797 8.044 0.016 +ATOM 21 CA LEU A 11 27.005 2.254 4.148 0.029 +ATOM 22 CB LEU A 11 26.159 1.583 2.536 0.005 +ATOM 23 CA GLY A 12 30.523 3.540 5.037 0.010 +ATOM 24 CA ILE A 13 33.895 5.304 5.068 0.056 +ATOM 25 CB ILE A 13 33.324 6.726 5.935 0.008 +ATOM 26 CA GLU A 14 37.074 4.954 7.105 0.150 +ATOM 27 CB GLU A 14 38.861 3.509 7.272 0.022 +ATOM 28 CA THR A 15 38.825 6.471 10.223 0.023 +ATOM 29 CB THR A 15 38.370 6.771 11.450 0.133 +ATOM 30 CA MET A 16 42.106 7.772 11.372 0.011 +ATOM 31 CB MET A 16 42.600 9.738 12.063 0.003 +ATOM 32 CA GLY A 17 42.869 4.779 13.484 0.004 +ATOM 33 CA GLY A 18 40.270 2.466 11.848 0.007 +ATOM 34 CA VAL A 19 36.566 3.169 12.555 0.013 +ATOM 35 CB VAL A 19 35.957 4.025 13.476 0.011 +ATOM 36 CA MET A 20 33.959 3.136 9.757 0.021 +ATOM 37 CB MET A 20 32.075 2.230 9.025 0.025 +ATOM 38 CA THR A 21 31.729 6.222 10.459 0.044 +ATOM 39 CB THR A 21 30.620 6.953 10.866 0.120 +ATOM 40 CA THR A 22 28.551 5.718 8.426 0.018 +ATOM 41 CB THR A 22 27.506 5.081 9.129 0.026 +ATOM 42 CA LEU A 23 26.993 7.899 5.695 0.004 +ATOM 43 CB LEU A 23 28.508 8.798 4.887 0.006 +ATOM 44 CA ILE A 24 24.046 5.570 5.104 0.010 +ATOM 45 CB ILE A 24 23.523 5.754 3.440 0.004 +ATOM 46 CA ALA A 25 22.197 3.896 8.036 0.010 +ATOM 47 CB ALA A 25 21.841 4.415 8.456 0.009 +ATOM 48 CA LYS A 26 20.543 0.467 8.552 0.016 +ATOM 49 CB LYS A 26 20.398 -1.550 10.152 0.012 +ATOM 50 CA ASN A 27 17.222 -0.226 6.925 0.004 +ATOM 51 CB ASN A 27 16.964 -1.361 8.141 0.009 +ATOM 52 CA THR A 28 17.349 3.127 5.024 0.003 +ATOM 53 CB THR A 28 18.265 4.171 5.178 0.001 +ATOM 54 CA THR A 29 14.920 3.221 2.099 0.004 +ATOM 55 CB THR A 29 13.568 3.596 2.385 0.001 +ATOM 56 CA ILE A 30 16.305 3.550 -1.322 0.004 +ATOM 57 CB ILE A 30 17.442 2.293 -1.837 0.006 +ATOM 58 CA PRO A 31 16.578 6.829 -3.376 0.009 +ATOM 59 CB PRO A 31 15.605 6.504 -4.242 0.013 +ATOM 60 CA THR A 32 19.059 8.256 -0.903 0.025 +ATOM 61 CB THR A 32 19.159 7.468 0.240 0.004 +ATOM 62 CA LYS A 33 21.645 11.102 -1.145 0.001 +ATOM 63 CB LYS A 33 22.438 12.767 -2.879 0.005 +ATOM 64 CA HIS A 34 23.509 11.498 2.156 0.022 +ATOM 65 CB HIS A 34 22.105 10.492 3.412 0.002 +ATOM 66 CA SER A 35 26.481 13.761 2.850 0.050 +ATOM 67 CB SER A 35 26.454 14.306 1.869 0.019 +ATOM 68 CA GLN A 36 29.447 14.406 5.112 0.034 +ATOM 69 CB GLN A 36 29.715 13.576 7.153 0.012 +ATOM 70 CA VAL A 37 32.337 16.713 5.926 0.006 +ATOM 71 CB VAL A 37 32.629 18.009 5.482 0.186 +ATOM 72 CA PHE A 38 35.641 15.060 6.956 0.030 +ATOM 73 CB PHE A 38 34.563 13.288 6.005 0.013 +ATOM 74 CA SER A 39 39.224 16.324 6.475 0.004 +ATOM 75 CB SER A 39 39.646 17.359 6.359 0.007 +ATOM 76 CA THR A 40 42.864 15.393 5.831 0.015 +ATOM 77 CB THR A 40 43.885 16.140 5.240 0.009 +ATOM 78 CA ALA A 41 44.710 13.992 8.834 0.287 +ATOM 79 CB ALA A 41 44.606 13.277 8.731 0.074 +ATOM 80 CA GLU A 42 47.946 15.830 8.508 0.217 +ATOM 81 CB GLU A 42 49.322 14.339 7.585 0.153 +ATOM 82 CA ASP A 43 50.100 18.631 7.264 0.007 +ATOM 83 CB ASP A 43 50.233 19.451 8.779 0.010 +ATOM 84 CA ASN A 44 50.488 18.712 3.464 0.016 +ATOM 85 CB ASN A 44 51.828 19.310 2.688 0.002 +ATOM 86 CA GLN A 45 48.534 15.484 3.162 0.008 +ATOM 87 CB GLN A 45 47.304 13.826 3.996 0.002 +ATOM 88 CA SER A 46 48.695 15.803 -0.610 0.074 +ATOM 89 CB SER A 46 49.220 15.666 -1.625 0.038 +ATOM 90 CA ALA A 47 46.104 13.243 -1.666 0.040 +ATOM 91 CB ALA A 47 46.323 13.266 -2.382 0.047 +ATOM 92 CA VAL A 48 45.177 9.589 -1.585 0.057 +ATOM 93 CB VAL A 48 44.381 10.312 -0.603 0.068 +ATOM 94 CA SER A 49 42.314 7.871 0.228 0.113 +ATOM 95 CB SER A 49 42.846 6.955 0.633 0.010 +ATOM 96 CA ILE A 50 38.917 6.209 0.562 0.072 +ATOM 97 CB ILE A 50 37.878 7.463 -0.187 0.010 +ATOM 98 CA HIS A 51 37.789 2.689 1.329 0.088 +ATOM 99 CB HIS A 51 38.316 0.993 2.603 0.043 +ATOM 100 CA VAL A 52 34.054 1.775 1.111 0.009 +ATOM 101 CB VAL A 52 33.037 2.455 0.387 0.040 +ATOM 102 CA LEU A 53 32.540 -0.447 3.772 0.019 +ATOM 103 CB LEU A 53 33.948 -0.875 5.029 0.006 +ATOM 104 CA GLN A 54 29.082 -2.000 3.952 0.027 +ATOM 105 CB GLN A 54 27.650 -3.516 3.123 0.003 +ATOM 106 CA GLY A 55 28.170 -2.173 7.691 0.006 +ATOM 107 CA GLU A 56 27.640 -2.778 11.397 0.008 +ATOM 108 CB GLU A 56 25.424 -2.400 11.224 0.004 +ATOM 109 CA ARG A 57 31.160 -2.961 12.863 0.016 +ATOM 110 CB ARG A 57 31.941 -5.596 14.204 0.001 +ATOM 111 CA LYS A 58 32.949 0.089 14.287 0.034 +ATOM 112 CB LYS A 58 31.007 0.477 15.915 0.005 +ATOM 113 CA ARG A 59 36.377 -1.444 13.538 0.014 +ATOM 114 CB ARG A 59 38.504 -2.922 15.116 0.004 +ATOM 115 CA ALA A 60 36.509 -0.744 9.797 0.002 +ATOM 116 CB ALA A 60 36.986 -0.272 9.491 0.001 +ATOM 117 CA ALA A 61 38.410 -3.958 9.193 0.001 +ATOM 118 CB ALA A 61 39.043 -3.947 9.571 0.002 +ATOM 119 CA ASP A 62 35.439 -5.853 10.574 0.001 +ATOM 120 CB ASP A 62 35.851 -5.969 12.231 0.005 +ATOM 121 CA ASN A 63 33.075 -4.584 7.872 0.003 +ATOM 122 CB ASN A 63 32.515 -3.264 8.749 0.004 +ATOM 123 CA LYS A 64 32.862 -5.565 4.213 0.006 +ATOM 124 CB LYS A 64 32.150 -6.900 2.144 0.000 +ATOM 125 CA SER A 65 35.092 -3.413 2.057 0.003 +ATOM 126 CB SER A 65 36.163 -3.436 1.669 0.001 +ATOM 127 CA LEU A 66 33.132 -2.651 -1.093 0.005 +ATOM 128 CB LEU A 66 31.282 -2.644 -0.549 0.011 +ATOM 129 CA GLY A 67 36.134 -0.929 -2.666 0.000 +ATOM 130 CA GLN A 68 38.852 1.762 -2.816 0.002 +ATOM 131 CB GLN A 68 40.616 1.750 -1.466 0.002 +ATOM 132 CA PHE A 69 39.232 5.401 -3.898 0.007 +ATOM 133 CB PHE A 69 37.537 6.712 -4.730 0.002 +ATOM 134 CA ASN A 70 41.773 8.156 -4.504 0.016 +ATOM 135 CB ASN A 70 43.154 7.397 -3.947 0.003 +ATOM 136 CA LEU A 71 41.024 11.859 -5.178 0.004 +ATOM 137 CB LEU A 71 40.140 13.492 -4.684 0.005 +ATOM 138 CA ASP A 72 44.319 13.703 -5.456 0.018 +ATOM 139 CB ASP A 72 45.241 13.192 -6.808 0.009 +ATOM 140 CA GLY A 73 45.772 17.157 -5.840 0.004 +ATOM 141 CA ILE A 74 45.076 18.867 -2.396 0.014 +ATOM 142 CB ILE A 74 45.973 18.591 -0.932 0.004 +ATOM 143 CA ASN A 75 46.747 22.192 -2.152 0.003 +ATOM 144 CB ASN A 75 46.177 22.905 -3.569 0.009 +ATOM 145 CA PRO A 76 49.201 22.455 0.802 0.001 +ATOM 146 CB PRO A 76 49.885 23.005 -0.201 0.008 +ATOM 147 CA ALA A 77 47.182 23.174 3.978 0.004 +ATOM 148 CB ALA A 77 46.433 23.171 3.820 0.021 +ATOM 149 CA PRO A 78 47.320 22.461 7.698 0.030 +ATOM 150 CB PRO A 78 47.111 23.759 7.758 0.021 +ATOM 151 CA ARG A 79 45.686 19.382 9.248 0.017 +ATOM 152 CB ARG A 79 45.611 17.675 11.774 0.007 +ATOM 153 CA GLY A 80 41.923 19.452 9.346 0.001 +ATOM 154 CA MET A 81 41.444 22.409 6.972 0.010 +ATOM 155 CB MET A 81 42.325 24.276 7.570 0.004 +ATOM 156 CA PRO A 82 40.634 20.943 3.661 0.032 +ATOM 157 CB PRO A 82 41.872 20.675 3.561 0.015 +ATOM 158 CA GLN A 83 36.879 20.003 3.448 0.028 +ATOM 159 CB GLN A 83 36.225 22.123 3.127 0.002 +ATOM 160 CA ILE A 84 36.456 17.775 0.451 0.022 +ATOM 161 CB ILE A 84 37.686 16.486 0.302 0.005 +ATOM 162 CA GLU A 85 32.867 16.821 -0.207 0.032 +ATOM 163 CB GLU A 85 30.790 17.639 -0.533 0.012 +ATOM 164 CA VAL A 86 30.744 13.619 0.271 0.036 +ATOM 165 CB VAL A 86 31.284 12.449 -0.277 0.031 +ATOM 166 CA THR A 87 27.658 11.945 -1.174 0.053 +ATOM 167 CB THR A 87 27.117 12.947 -1.932 0.081 +ATOM 168 CA PHE A 88 26.764 8.318 -0.722 0.039 +ATOM 169 CB PHE A 88 28.288 7.006 0.454 0.004 +ATOM 170 CA ASP A 89 24.105 8.140 -3.472 0.001 +ATOM 171 CB ASP A 89 23.447 8.987 -4.787 0.007 +ATOM 172 CA ILE A 90 21.939 5.103 -4.018 0.011 +ATOM 173 CB ILE A 90 22.091 3.907 -2.688 0.002 +ATOM 174 CA ASP A 91 19.638 5.363 -7.063 0.010 +ATOM 175 CB ASP A 91 20.403 4.778 -8.460 0.016 +ATOM 176 CA ALA A 92 16.385 3.552 -7.842 0.003 +ATOM 177 CB ALA A 92 15.860 3.785 -8.281 0.005 +ATOM 178 CA ASP A 93 18.246 0.780 -9.663 0.004 +ATOM 179 CB ASP A 93 18.360 1.171 -11.318 0.009 +ATOM 180 CA GLY A 94 20.059 0.039 -6.392 0.002 +ATOM 181 CA ILE A 95 23.341 1.638 -7.593 0.001 +ATOM 182 CB ILE A 95 23.599 1.382 -9.332 0.000 +ATOM 183 CA LEU A 96 25.805 3.035 -5.028 0.008 +ATOM 184 CB LEU A 96 26.630 3.184 -3.268 0.001 +ATOM 185 CA HIS A 97 27.406 6.149 -6.435 0.019 +ATOM 186 CB HIS A 97 26.266 6.173 -8.215 0.011 +ATOM 187 CA VAL A 98 30.405 7.724 -4.469 0.005 +ATOM 188 CB VAL A 98 31.116 7.219 -3.375 0.021 +ATOM 189 CA SER A 99 32.087 11.076 -4.914 0.004 +ATOM 190 CB SER A 99 31.546 11.757 -5.657 0.004 +ATOM 191 CA ALA A 100 34.787 13.613 -4.108 0.004 +ATOM 192 CB ALA A 100 35.342 13.854 -4.576 0.012 +ATOM 193 CA LYS A 101 35.275 17.417 -3.895 0.012 +ATOM 194 CB LYS A 101 33.207 18.243 -5.124 0.006 +ATOM 195 CA ASP A 102 36.110 21.019 -4.454 0.011 +ATOM 196 CB ASP A 102 36.755 22.575 -4.867 0.001 +ATOM 197 CA LYS A 103 35.485 23.572 -1.692 0.046 +ATOM 198 CB LYS A 103 33.693 22.223 -0.553 0.010 +ATOM 199 CA ASN A 104 39.061 24.309 -2.948 0.035 +ATOM 200 CB ASN A 104 40.655 24.758 -2.834 0.015 +ATOM 201 CA SER A 105 40.349 22.968 -6.190 0.009 +ATOM 202 CB SER A 105 41.102 22.273 -6.806 0.030 +ATOM 203 CA GLY A 106 37.478 21.553 -8.254 0.002 +ATOM 204 CA LYS A 107 38.629 17.931 -8.089 0.008 +ATOM 205 CB LYS A 107 41.070 18.183 -8.730 0.003 +ATOM 206 CA GLU A 108 36.034 15.145 -8.385 0.008 +ATOM 207 CB GLU A 108 33.844 14.709 -8.280 0.001 +ATOM 208 CA GLN A 109 36.547 11.413 -7.975 0.043 +ATOM 209 CB GLN A 109 38.494 10.883 -8.847 0.005 +ATOM 210 CA LYS A 110 33.955 8.760 -8.678 0.013 +ATOM 211 CB LYS A 110 31.712 9.733 -9.346 0.004 +ATOM 212 CA ILE A 111 33.362 5.150 -7.553 0.005 +ATOM 213 CB ILE A 111 33.905 4.124 -6.196 0.001 +ATOM 214 CA THR A 112 30.272 3.215 -8.703 0.000 +ATOM 215 CB THR A 112 29.581 3.638 -9.830 0.002 +ATOM 216 CA ILE A 113 29.123 -0.065 -7.226 0.004 +ATOM 217 CB ILE A 113 29.831 0.133 -5.601 0.001 +ATOM 218 CA LYS A 114 26.531 -2.519 -8.658 0.002 +ATOM 219 CB LYS A 114 27.709 -4.344 -10.018 0.009 +ATOM 220 CA ALA A 115 23.591 -3.223 -6.365 0.002 +ATOM 221 CB ALA A 115 22.960 -3.064 -6.742 0.002 +ATOM 222 CA SER A 116 24.563 -6.915 -6.329 0.004 +ATOM 223 CB SER A 116 24.924 -7.382 -7.300 0.000 +ATOM 224 CA SER A 117 27.865 -6.041 -4.626 0.001 +ATOM 225 CB SER A 117 28.547 -5.395 -5.265 0.002 +ATOM 226 CA GLY A 118 28.265 -6.222 -0.866 0.000 +ATOM 227 CA LEU A 119 27.298 -8.999 1.523 0.035 +ATOM 228 CB LEU A 119 28.158 -8.773 3.253 0.001 +ATOM 229 CA ASN A 120 24.895 -11.817 0.648 0.263 +ATOM 230 CB ASN A 120 25.340 -13.391 0.900 0.009 +ATOM 231 CA GLU A 121 21.926 -11.971 2.861 0.250 +ATOM 232 CB GLU A 121 20.091 -12.938 2.055 0.201 +ATOM 233 CA ASP A 122 23.292 -14.794 4.953 0.020 +ATOM 234 CB ASP A 122 22.751 -16.386 4.585 0.018 +ATOM 235 CA GLU A 123 26.441 -12.694 5.509 0.122 +ATOM 236 CB GLU A 123 27.677 -13.001 3.587 0.017 +ATOM 237 CA ILE A 124 24.288 -9.603 6.160 0.198 +ATOM 238 CB ILE A 124 22.963 -9.295 5.070 0.022 +ATOM 239 CA GLN A 125 22.694 -11.506 8.894 0.161 +ATOM 240 CB GLN A 125 21.432 -13.252 8.796 0.114 +ATOM 241 CA LYS A 126 26.113 -12.470 10.222 0.060 +ATOM 242 CB LYS A 126 28.429 -13.515 10.106 0.014 +ATOM 243 CA MET A 127 26.780 -8.759 10.091 0.096 +ATOM 244 CB MET A 127 28.928 -9.040 9.952 0.039 +ATOM 245 CA VAL A 128 24.135 -8.217 12.615 0.009 +ATOM 246 CB VAL A 128 22.721 -7.958 12.302 0.015 +ATOM 247 CA ARG A 129 24.757 -11.486 14.425 0.013 +ATOM 248 CB ARG A 129 23.965 -14.071 13.027 0.019 +ATOM 249 CA ASP A 130 28.378 -10.469 15.146 0.053 +ATOM 250 CB ASP A 130 29.374 -11.528 14.261 0.002 +ATOM 251 CA ALA A 131 27.771 -6.767 15.594 0.198 +ATOM 252 CB ALA A 131 27.425 -6.328 15.131 0.085 +ATOM 253 CA GLU A 132 25.840 -7.294 18.651 0.281 +ATOM 254 CB GLU A 132 23.802 -8.107 18.440 0.176 +ATOM 255 CA ALA A 133 28.089 -10.072 19.805 0.045 +ATOM 256 CB ALA A 133 28.081 -10.693 19.446 0.010 +ATOM 257 CA ASN A 134 30.951 -7.540 19.963 0.120 +ATOM 258 CB ASN A 134 31.704 -8.617 18.913 0.015 +ATOM 259 CA ALA A 135 28.793 -4.529 20.794 0.177 +ATOM 260 CB ALA A 135 28.108 -4.563 21.026 0.033 +ATOM 261 CA GLU A 136 30.775 -3.667 23.804 0.158 +ATOM 262 CB GLU A 136 31.081 -5.163 25.384 0.147 +ATOM 263 CA ALA A 137 34.022 -4.453 22.106 0.007 +ATOM 264 CB ALA A 137 34.196 -5.111 21.874 0.031 +ATOM 265 CA ASP A 138 33.026 -1.849 19.496 0.008 +ATOM 266 CB ASP A 138 32.443 -2.836 18.245 0.004 +ATOM 267 CA ARG A 139 32.225 0.379 22.472 0.026 +ATOM 268 CB ARG A 139 30.285 1.621 24.469 0.004 +ATOM 269 CA LYS A 140 35.793 -0.101 23.707 0.016 +ATOM 270 CB LYS A 140 36.069 -1.185 25.983 0.011 +ATOM 271 CA PHE A 141 37.460 0.002 20.253 0.237 +ATOM 272 CB PHE A 141 37.965 0.496 18.027 0.006 +ATOM 273 CA GLU A 142 35.961 3.310 19.480 0.156 +ATOM 274 CB GLU A 142 33.824 3.780 19.746 0.195 +ATOM 275 CA GLU A 143 36.561 4.418 23.072 0.024 +ATOM 276 CB GLU A 143 36.105 3.916 25.255 0.010 +ATOM 277 CA LEU A 144 40.365 4.238 22.485 0.007 +ATOM 278 CB LEU A 144 41.649 2.809 22.103 0.004 +ATOM 279 CA VAL A 145 39.847 5.778 19.046 0.007 +ATOM 280 CB VAL A 145 39.759 5.222 17.751 0.006 +ATOM 281 CA GLN A 146 38.405 9.033 20.397 0.034 +ATOM 282 CB GLN A 146 36.650 10.126 21.243 0.001 +ATOM 283 CA THR A 147 40.759 9.009 23.410 0.102 +ATOM 284 CB THR A 147 41.441 8.217 24.334 0.016 +ATOM 285 CA ARG A 148 43.860 8.946 21.425 0.149 +ATOM 286 CB ARG A 148 44.208 7.166 19.135 0.083 +ATOM 287 CA ASN A 149 42.421 10.870 18.497 0.025 +ATOM 288 CB ASN A 149 41.659 10.247 17.122 0.003 +ATOM 289 CA GLN A 150 42.039 13.725 20.991 0.008 +ATOM 290 CB GLN A 150 40.300 13.349 22.378 0.009 +ATOM 291 CA GLY A 151 45.709 13.371 21.931 0.002 +ATOM 292 CA ASP A 152 46.712 13.511 18.266 0.002 +ATOM 293 CB ASP A 152 46.913 13.040 16.638 0.002 +ATOM 294 CA HIS A 153 45.079 16.953 18.343 0.004 +ATOM 295 CB HIS A 153 43.785 18.580 18.731 0.005 +ATOM 296 CA LEU A 154 46.933 17.626 21.573 0.006 +ATOM 297 CB LEU A 154 46.682 17.481 23.517 0.002 +ATOM 298 CA LEU A 155 50.211 16.532 20.002 0.004 +ATOM 299 CB LEU A 155 51.491 15.134 19.563 0.002 +ATOM 300 CA HIS A 156 49.645 18.497 16.782 0.007 +ATOM 301 CB HIS A 156 49.224 18.622 14.694 0.007 +ATOM 302 CA SER A 157 48.283 21.547 18.554 0.007 +ATOM 303 CB SER A 157 47.194 21.639 18.808 0.004 +ATOM 304 CA THR A 158 51.019 21.494 21.144 0.050 +ATOM 305 CB THR A 158 51.455 21.950 22.403 0.042 +ATOM 306 CA ARG A 159 53.814 20.717 18.682 0.422 +ATOM 307 CB ARG A 159 54.954 17.935 18.336 0.003 +ATOM 308 CA LYS A 160 53.606 23.913 16.785 0.330 +ATOM 309 CB LYS A 160 51.229 24.490 16.192 0.225 +ATOM 310 CA GLN A 161 51.965 25.860 19.633 0.072 +ATOM 311 CB GLN A 161 49.938 25.712 20.642 0.032 +ATOM 312 CA VAL A 162 55.342 25.978 21.575 0.270 +ATOM 313 CB VAL A 162 56.062 24.801 21.734 0.044 +ATOM 314 CA GLU A 163 57.052 26.676 18.397 0.294 +ATOM 315 CB GLU A 163 56.930 26.417 16.250 0.237 +ATOM 316 CA GLU A 164 55.321 29.918 17.913 0.058 +ATOM 317 CB GLU A 164 53.187 30.210 17.427 0.190 +ATOM 318 CA ALA A 165 55.777 30.863 21.478 0.006 +ATOM 319 CB ALA A 165 55.600 30.392 22.023 0.020 +ATOM 320 CA GLY A 166 59.482 30.514 20.665 0.002 +ATOM 321 CA ASP A 167 61.352 32.814 23.001 0.006 +ATOM 322 CB ASP A 167 62.789 33.284 22.202 0.002 +ATOM 323 CA LYS A 168 58.032 33.628 24.718 0.003 +ATOM 324 CB LYS A 168 56.238 34.824 23.384 0.001 +ATOM 325 CA LEU A 169 58.249 30.171 26.437 0.000 +ATOM 326 CB LEU A 169 57.615 28.382 26.027 0.010 +ATOM 327 CA PRO A 170 60.306 29.540 29.556 0.006 +ATOM 328 CB PRO A 170 59.254 30.125 30.157 0.000 +ATOM 329 CA ALA A 171 63.112 27.006 29.187 0.003 +ATOM 330 CB ALA A 171 63.818 27.096 29.365 0.003 +ATOM 331 CA ASP A 172 61.886 25.139 32.223 0.005 +ATOM 332 CB ASP A 172 62.515 25.757 33.696 0.007 +ATOM 333 CA ASP A 173 58.421 25.012 30.634 0.001 +ATOM 334 CB ASP A 173 57.640 26.362 31.372 0.001 +ATOM 335 CA LYS A 174 59.905 24.122 27.231 0.002 +ATOM 336 CB LYS A 174 60.883 24.343 24.884 0.004 +ATOM 337 CA THR A 175 61.728 21.122 28.609 0.000 +ATOM 338 CB THR A 175 62.934 21.196 29.322 0.002 +ATOM 339 CA ALA A 176 58.808 19.570 30.454 0.003 +ATOM 340 CB ALA A 176 58.521 19.830 31.065 0.009 +ATOM 341 CA ILE A 177 56.544 19.830 27.381 0.005 +ATOM 342 CB ILE A 177 56.025 21.310 28.191 0.019 +ATOM 343 CA GLU A 178 59.216 18.532 25.020 0.013 +ATOM 344 CB GLU A 178 60.088 19.970 23.510 0.013 +ATOM 345 CA SER A 179 59.476 15.449 27.253 0.001 +ATOM 346 CB SER A 179 60.183 15.609 28.132 0.006 +ATOM 347 CA ALA A 180 55.717 15.214 27.640 0.003 +ATOM 348 CB ALA A 180 55.289 15.596 28.144 0.001 +ATOM 349 CA LEU A 181 55.225 15.529 23.897 0.000 +ATOM 350 CB LEU A 181 54.777 17.248 23.137 0.005 +ATOM 351 CA THR A 182 57.658 12.675 23.223 0.002 +ATOM 352 CB THR A 182 59.063 12.674 23.175 0.001 +ATOM 353 CA ALA A 183 55.896 10.500 25.768 0.001 +ATOM 354 CB ALA A 183 55.878 10.639 26.497 0.002 +ATOM 355 CA LEU A 184 52.542 11.272 24.174 0.002 +ATOM 356 CB LEU A 184 50.987 12.403 23.941 0.002 +ATOM 357 CA GLU A 185 53.972 10.454 20.723 0.002 +ATOM 358 CB GLU A 185 55.119 11.077 18.869 0.008 +ATOM 359 CA THR A 186 55.047 7.064 22.039 0.002 +ATOM 360 CB THR A 186 56.211 6.755 22.757 0.003 +ATOM 361 CA ALA A 187 51.796 6.567 23.907 0.001 +ATOM 362 CB ALA A 187 51.512 7.027 24.435 0.012 +ATOM 363 CA LEU A 188 49.938 7.223 20.664 0.004 +ATOM 364 CB LEU A 188 49.323 9.056 20.440 0.005 +ATOM 365 CA LYS A 189 51.859 4.415 18.940 0.004 +ATOM 366 CB LYS A 189 53.999 5.320 17.904 0.001 +ATOM 367 CA GLY A 190 50.178 1.757 21.129 0.005 +ATOM 368 CA GLU A 191 46.826 0.462 22.352 0.013 +ATOM 369 CB GLU A 191 46.375 -0.498 20.382 0.008 +ATOM 370 CA ASP A 192 46.642 1.393 26.033 0.012 +ATOM 371 CB ASP A 192 47.388 1.217 27.540 0.011 +ATOM 372 CA LYS A 193 43.924 4.055 26.430 0.011 +ATOM 373 CB LYS A 193 41.463 4.512 26.984 0.025 +ATOM 374 CA ALA A 194 44.991 4.678 30.026 0.002 +ATOM 375 CB ALA A 194 44.977 4.186 30.582 0.004 +ATOM 376 CA ALA A 195 48.560 5.180 28.878 0.008 +ATOM 377 CB ALA A 195 48.993 4.721 28.515 0.006 +ATOM 378 CA ILE A 196 47.437 7.699 26.274 0.014 +ATOM 379 CB ILE A 196 46.920 6.957 24.746 0.004 +ATOM 380 CA GLU A 197 45.208 9.297 28.902 0.045 +ATOM 381 CB GLU A 197 43.152 8.385 29.254 0.007 +ATOM 382 CA ALA A 198 48.013 9.180 31.472 0.028 +ATOM 383 CB ALA A 198 48.564 8.717 31.653 0.010 +ATOM 384 CA LYS A 199 50.433 11.160 29.457 0.007 +ATOM 385 CB LYS A 199 52.181 9.614 28.517 0.028 +ATOM 386 CA MET A 200 47.740 13.506 27.961 0.002 +ATOM 387 CB MET A 200 46.098 13.061 26.695 0.003 +ATOM 388 CA GLN A 201 47.297 14.538 31.609 0.002 +ATOM 389 CB GLN A 201 46.698 13.551 33.544 0.007 +ATOM 390 CA GLU A 202 51.098 14.846 31.887 0.002 +ATOM 391 CB GLU A 202 53.236 14.115 31.792 0.005 +ATOM 392 CA LEU A 203 50.990 17.328 29.034 0.005 +ATOM 393 CB LEU A 203 50.928 16.979 27.126 0.001 +ATOM 394 CA ALA A 204 48.105 19.091 30.680 0.004 +ATOM 395 CB ALA A 204 47.431 18.775 30.818 0.006 +ATOM 396 CA GLN A 205 50.027 19.104 33.979 0.004 +ATOM 397 CB GLN A 205 49.435 17.405 35.305 0.008 +ATOM 398 CA VAL A 206 52.941 21.050 32.437 0.005 +ATOM 399 CB VAL A 206 53.842 20.000 32.179 0.000 +ATOM 400 CA SER A 207 51.523 23.202 29.650 0.007 +ATOM 401 CB SER A 207 51.398 22.487 28.765 0.008 +ATOM 402 CA GLN A 208 50.079 25.888 32.004 0.014 +ATOM 403 CB GLN A 208 49.136 26.274 33.968 0.003 +ATOM 404 CA LYS A 209 52.372 28.663 30.757 0.001 +ATOM 405 CB LYS A 209 53.831 30.773 30.801 0.006 +ATOM 406 CA LEU A 210 52.162 27.665 27.118 0.013 +ATOM 407 CB LEU A 210 52.088 26.933 25.322 0.015 +ATOM 408 CA MET A 211 48.404 27.871 27.182 0.043 +ATOM 409 CB MET A 211 47.834 25.848 26.870 0.005 +ATOM 410 CA GLU A 212 48.703 31.331 28.702 0.009 +ATOM 411 CB GLU A 212 50.043 32.685 29.924 0.009 +ATOM 412 CA ILE A 213 50.951 32.368 25.842 0.011 +ATOM 413 CB ILE A 213 52.695 32.317 26.120 0.005 +ATOM 414 CA ALA A 214 49.034 30.446 23.171 0.008 +ATOM 415 CB ALA A 214 48.950 29.697 23.094 0.004 +ATOM 416 CA GLN A 215 45.814 32.046 24.432 0.004 +ATOM 417 CB GLN A 215 44.431 33.086 25.874 0.001 +TER +ATOM 418 CA ASN B 1 35.685 17.380 12.112 0.004 +ATOM 419 CB ASN B 1 35.697 18.963 12.680 0.005 +ATOM 420 CA ARG B 2 36.530 13.766 11.156 0.005 +ATOM 421 CB ARG B 2 35.596 11.571 13.025 0.002 +ATOM 422 CA LEU B 3 39.851 13.125 9.449 0.010 +ATOM 423 CB LEU B 3 40.950 14.379 10.439 0.040 +ATOM 424 CA LEU B 4 40.162 9.871 7.468 0.057 +ATOM 425 CB LEU B 4 38.520 9.649 8.450 0.023 +ATOM 426 CA LEU B 5 43.652 9.094 6.088 0.015 +ATOM 427 CB LEU B 5 44.529 7.994 7.392 0.005 +ATOM 428 CA THR B 6 46.023 8.779 3.152 0.016 +ATOM 429 CB THR B 6 46.940 9.660 2.609 0.046 +ATOM 430 CA GLY B 7 46.995 5.581 1.375 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.60 ENERGY -2.31277E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.017 +ATOM 2 CB VAL A 1 2.541 0.547 -0.288 0.001 +ATOM 3 CA LEU A 2 3.424 -3.820 0.000 0.077 +ATOM 4 CB LEU A 2 2.773 -5.406 -0.822 0.004 +ATOM 5 CA LEU A 3 7.151 -3.664 0.808 0.122 +ATOM 6 CB LEU A 3 7.830 -4.593 -0.888 0.114 +ATOM 7 CA LEU A 4 10.032 -1.166 0.430 0.003 +ATOM 8 CB LEU A 4 9.668 0.056 1.877 0.015 +ATOM 9 CA ASP A 5 13.506 -1.300 -1.163 0.005 +ATOM 10 CB ASP A 5 13.275 -1.083 -2.847 0.003 +ATOM 11 CA VAL A 6 15.870 -0.848 1.783 0.003 +ATOM 12 CB VAL A 6 15.053 -1.260 2.845 0.003 +ATOM 13 CA THR A 7 19.585 -0.989 2.573 0.004 +ATOM 14 CB THR A 7 20.309 0.189 2.772 0.003 +ATOM 15 CA PRO A 8 20.121 -3.998 4.844 0.005 +ATOM 16 CB PRO A 8 20.628 -4.440 3.649 0.007 +ATOM 17 CA LEU A 9 23.422 -2.762 6.245 0.000 +ATOM 18 CB LEU A 9 24.432 -4.354 6.615 0.000 +ATOM 19 CA SER A 10 25.062 0.628 6.920 0.016 +ATOM 20 CB SER A 10 25.066 0.842 8.052 0.014 +ATOM 21 CA LEU A 11 27.044 2.289 4.140 0.025 +ATOM 22 CB LEU A 11 26.173 1.601 2.524 0.006 +ATOM 23 CA GLY A 12 30.533 3.575 5.025 0.014 +ATOM 24 CA ILE A 13 33.887 5.328 5.057 0.043 +ATOM 25 CB ILE A 13 33.329 6.759 5.914 0.007 +ATOM 26 CA GLU A 14 37.102 4.958 7.061 0.157 +ATOM 27 CB GLU A 14 38.859 3.554 7.251 0.017 +ATOM 28 CA THR A 15 38.837 6.509 10.161 0.027 +ATOM 29 CB THR A 15 38.373 6.842 11.454 0.114 +ATOM 30 CA MET A 16 42.133 7.843 11.352 0.013 +ATOM 31 CB MET A 16 42.616 9.798 12.024 0.006 +ATOM 32 CA GLY A 17 42.875 4.838 13.468 0.008 +ATOM 33 CA GLY A 18 40.271 2.524 11.839 0.005 +ATOM 34 CA VAL A 19 36.575 3.241 12.534 0.013 +ATOM 35 CB VAL A 19 35.957 4.090 13.464 0.012 +ATOM 36 CA MET A 20 33.954 3.157 9.746 0.022 +ATOM 37 CB MET A 20 32.095 2.274 9.026 0.023 +ATOM 38 CA THR A 21 31.761 6.286 10.408 0.041 +ATOM 39 CB THR A 21 30.601 7.022 10.840 0.092 +ATOM 40 CA THR A 22 28.571 5.770 8.412 0.013 +ATOM 41 CB THR A 22 27.528 5.128 9.115 0.020 +ATOM 42 CA LEU A 23 27.012 7.929 5.668 0.009 +ATOM 43 CB LEU A 23 28.525 8.831 4.851 0.006 +ATOM 44 CA ILE A 24 24.050 5.592 5.084 0.013 +ATOM 45 CB ILE A 24 23.534 5.772 3.416 0.004 +ATOM 46 CA ALA A 25 22.209 3.928 8.012 0.008 +ATOM 47 CB ALA A 25 21.844 4.453 8.432 0.012 +ATOM 48 CA LYS A 26 20.544 0.506 8.561 0.010 +ATOM 49 CB LYS A 26 20.409 -1.488 10.155 0.014 +ATOM 50 CA ASN A 27 17.230 -0.189 6.932 0.003 +ATOM 51 CB ASN A 27 16.975 -1.310 8.139 0.011 +ATOM 52 CA THR A 28 17.354 3.161 5.015 0.012 +ATOM 53 CB THR A 28 18.275 4.204 5.162 0.000 +ATOM 54 CA THR A 29 14.934 3.243 2.096 0.002 +ATOM 55 CB THR A 29 13.577 3.619 2.371 0.001 +ATOM 56 CA ILE A 30 16.317 3.553 -1.340 0.003 +ATOM 57 CB ILE A 30 17.453 2.291 -1.852 0.008 +ATOM 58 CA PRO A 31 16.575 6.831 -3.401 0.007 +ATOM 59 CB PRO A 31 15.605 6.501 -4.274 0.011 +ATOM 60 CA THR A 32 19.084 8.276 -0.936 0.025 +ATOM 61 CB THR A 32 19.172 7.476 0.213 0.003 +ATOM 62 CA LYS A 33 21.661 11.119 -1.191 0.002 +ATOM 63 CB LYS A 33 22.448 12.764 -2.924 0.005 +ATOM 64 CA HIS A 34 23.504 11.510 2.110 0.021 +ATOM 65 CB HIS A 34 22.117 10.520 3.367 0.002 +ATOM 66 CA SER A 35 26.479 13.776 2.793 0.048 +ATOM 67 CB SER A 35 26.462 14.327 1.797 0.021 +ATOM 68 CA GLN A 36 29.449 14.407 5.069 0.029 +ATOM 69 CB GLN A 36 29.717 13.612 7.091 0.011 +ATOM 70 CA VAL A 37 32.341 16.761 5.871 0.003 +ATOM 71 CB VAL A 37 32.649 18.084 5.405 0.185 +ATOM 72 CA PHE A 38 35.648 15.077 6.878 0.029 +ATOM 73 CB PHE A 38 34.583 13.322 5.953 0.012 +ATOM 74 CA SER A 39 39.225 16.351 6.416 0.005 +ATOM 75 CB SER A 39 39.658 17.403 6.291 0.007 +ATOM 76 CA THR A 40 42.877 15.424 5.761 0.023 +ATOM 77 CB THR A 40 43.886 16.173 5.170 0.010 +ATOM 78 CA ALA A 41 44.692 14.031 8.778 0.248 +ATOM 79 CB ALA A 41 44.600 13.300 8.672 0.079 +ATOM 80 CA GLU A 42 47.909 15.943 8.484 0.180 +ATOM 81 CB GLU A 42 49.355 14.355 7.511 0.142 +ATOM 82 CA ASP A 43 50.136 18.680 7.191 0.010 +ATOM 83 CB ASP A 43 50.249 19.493 8.695 0.011 +ATOM 84 CA ASN A 44 50.488 18.732 3.385 0.018 +ATOM 85 CB ASN A 44 51.839 19.336 2.612 0.003 +ATOM 86 CA GLN A 45 48.535 15.503 3.119 0.005 +ATOM 87 CB GLN A 45 47.317 13.854 3.939 0.001 +ATOM 88 CA SER A 46 48.715 15.819 -0.677 0.072 +ATOM 89 CB SER A 46 49.241 15.672 -1.703 0.035 +ATOM 90 CA ALA A 47 46.115 13.290 -1.731 0.042 +ATOM 91 CB ALA A 47 46.318 13.284 -2.441 0.053 +ATOM 92 CA VAL A 48 45.181 9.591 -1.614 0.057 +ATOM 93 CB VAL A 48 44.406 10.305 -0.659 0.067 +ATOM 94 CA SER A 49 42.301 7.858 0.215 0.083 +ATOM 95 CB SER A 49 42.851 6.963 0.613 0.013 +ATOM 96 CA ILE A 50 38.916 6.197 0.533 0.065 +ATOM 97 CB ILE A 50 37.879 7.475 -0.221 0.009 +ATOM 98 CA HIS A 51 37.821 2.686 1.345 0.084 +ATOM 99 CB HIS A 51 38.329 1.031 2.588 0.035 +ATOM 100 CA VAL A 52 34.085 1.788 1.108 0.008 +ATOM 101 CB VAL A 52 33.032 2.471 0.365 0.031 +ATOM 102 CA LEU A 53 32.535 -0.420 3.783 0.016 +ATOM 103 CB LEU A 53 33.953 -0.844 5.038 0.005 +ATOM 104 CA GLN A 54 29.087 -1.986 3.934 0.026 +ATOM 105 CB GLN A 54 27.664 -3.491 3.135 0.002 +ATOM 106 CA GLY A 55 28.187 -2.132 7.695 0.003 +ATOM 107 CA GLU A 56 27.646 -2.716 11.422 0.009 +ATOM 108 CB GLU A 56 25.434 -2.341 11.239 0.004 +ATOM 109 CA ARG A 57 31.172 -2.909 12.877 0.014 +ATOM 110 CB ARG A 57 31.951 -5.526 14.228 0.001 +ATOM 111 CA LYS A 58 32.971 0.157 14.267 0.028 +ATOM 112 CB LYS A 58 31.011 0.551 15.917 0.004 +ATOM 113 CA ARG A 59 36.404 -1.387 13.546 0.012 +ATOM 114 CB ARG A 59 38.510 -2.850 15.121 0.003 +ATOM 115 CA ALA A 60 36.520 -0.690 9.807 0.002 +ATOM 116 CB ALA A 60 36.993 -0.225 9.492 0.001 +ATOM 117 CA ALA A 61 38.422 -3.912 9.208 0.001 +ATOM 118 CB ALA A 61 39.053 -3.898 9.581 0.002 +ATOM 119 CA ASP A 62 35.443 -5.805 10.598 0.001 +ATOM 120 CB ASP A 62 35.858 -5.908 12.248 0.005 +ATOM 121 CA ASN A 63 33.085 -4.540 7.891 0.003 +ATOM 122 CB ASN A 63 32.525 -3.225 8.761 0.003 +ATOM 123 CA LYS A 64 32.876 -5.539 4.243 0.005 +ATOM 124 CB LYS A 64 32.161 -6.880 2.170 0.000 +ATOM 125 CA SER A 65 35.106 -3.394 2.073 0.003 +ATOM 126 CB SER A 65 36.173 -3.418 1.679 0.001 +ATOM 127 CA LEU A 66 33.138 -2.650 -1.077 0.003 +ATOM 128 CB LEU A 66 31.286 -2.639 -0.531 0.010 +ATOM 129 CA GLY A 67 36.137 -0.930 -2.672 0.000 +ATOM 130 CA GLN A 68 38.872 1.762 -2.814 0.002 +ATOM 131 CB GLN A 68 40.626 1.759 -1.473 0.002 +ATOM 132 CA PHE A 69 39.227 5.403 -3.927 0.010 +ATOM 133 CB PHE A 69 37.547 6.705 -4.761 0.001 +ATOM 134 CA ASN A 70 41.789 8.156 -4.540 0.011 +ATOM 135 CB ASN A 70 43.163 7.389 -3.982 0.003 +ATOM 136 CA LEU A 71 41.044 11.859 -5.225 0.006 +ATOM 137 CB LEU A 71 40.156 13.486 -4.738 0.004 +ATOM 138 CA ASP A 72 44.324 13.677 -5.523 0.006 +ATOM 139 CB ASP A 72 45.245 13.174 -6.854 0.007 +ATOM 140 CA GLY A 73 45.790 17.140 -5.903 0.005 +ATOM 141 CA ILE A 74 45.079 18.870 -2.491 0.018 +ATOM 142 CB ILE A 74 45.984 18.598 -1.001 0.002 +ATOM 143 CA ASN A 75 46.762 22.205 -2.245 0.004 +ATOM 144 CB ASN A 75 46.189 22.895 -3.657 0.006 +ATOM 145 CA PRO A 76 49.205 22.467 0.710 0.003 +ATOM 146 CB PRO A 76 49.897 23.012 -0.301 0.007 +ATOM 147 CA ALA A 77 47.194 23.208 3.881 0.005 +ATOM 148 CB ALA A 77 46.434 23.188 3.731 0.013 +ATOM 149 CA PRO A 78 47.335 22.485 7.611 0.033 +ATOM 150 CB PRO A 78 47.118 23.815 7.664 0.019 +ATOM 151 CA ARG A 79 45.697 19.417 9.184 0.012 +ATOM 152 CB ARG A 79 45.618 17.739 11.698 0.007 +ATOM 153 CA GLY A 80 41.929 19.495 9.269 0.004 +ATOM 154 CA MET A 81 41.453 22.454 6.888 0.014 +ATOM 155 CB MET A 81 42.339 24.322 7.475 0.007 +ATOM 156 CA PRO A 82 40.630 20.976 3.578 0.039 +ATOM 157 CB PRO A 82 41.892 20.696 3.476 0.015 +ATOM 158 CA GLN A 83 36.871 20.041 3.364 0.011 +ATOM 159 CB GLN A 83 36.233 22.146 3.042 0.003 +ATOM 160 CA ILE A 84 36.459 17.779 0.392 0.014 +ATOM 161 CB ILE A 84 37.696 16.492 0.238 0.004 +ATOM 162 CA GLU A 85 32.871 16.861 -0.277 0.026 +ATOM 163 CB GLU A 85 30.807 17.652 -0.604 0.006 +ATOM 164 CA VAL A 86 30.783 13.625 0.226 0.032 +ATOM 165 CB VAL A 86 31.311 12.455 -0.324 0.037 +ATOM 166 CA THR A 87 27.663 11.937 -1.218 0.048 +ATOM 167 CB THR A 87 27.113 12.967 -2.003 0.080 +ATOM 168 CA PHE A 88 26.786 8.299 -0.746 0.040 +ATOM 169 CB PHE A 88 28.294 7.021 0.420 0.005 +ATOM 170 CA ASP A 89 24.121 8.135 -3.496 0.002 +ATOM 171 CB ASP A 89 23.453 8.984 -4.828 0.005 +ATOM 172 CA ILE A 90 21.945 5.094 -4.044 0.010 +ATOM 173 CB ILE A 90 22.102 3.904 -2.703 0.002 +ATOM 174 CA ASP A 91 19.648 5.344 -7.099 0.007 +ATOM 175 CB ASP A 91 20.407 4.760 -8.470 0.014 +ATOM 176 CA ALA A 92 16.396 3.533 -7.862 0.001 +ATOM 177 CB ALA A 92 15.874 3.763 -8.302 0.005 +ATOM 178 CA ASP A 93 18.257 0.757 -9.669 0.003 +ATOM 179 CB ASP A 93 18.368 1.136 -11.313 0.009 +ATOM 180 CA GLY A 94 20.060 0.022 -6.400 0.001 +ATOM 181 CA ILE A 95 23.354 1.620 -7.597 0.001 +ATOM 182 CB ILE A 95 23.609 1.356 -9.338 0.000 +ATOM 183 CA LEU A 96 25.813 3.027 -5.040 0.004 +ATOM 184 CB LEU A 96 26.641 3.184 -3.283 0.001 +ATOM 185 CA HIS A 97 27.412 6.141 -6.472 0.018 +ATOM 186 CB HIS A 97 26.285 6.152 -8.233 0.017 +ATOM 187 CA VAL A 98 30.398 7.705 -4.507 0.018 +ATOM 188 CB VAL A 98 31.129 7.206 -3.396 0.019 +ATOM 189 CA SER A 99 32.099 11.068 -4.963 0.012 +ATOM 190 CB SER A 99 31.555 11.752 -5.703 0.005 +ATOM 191 CA ALA A 100 34.805 13.619 -4.166 0.004 +ATOM 192 CB ALA A 100 35.361 13.851 -4.632 0.008 +ATOM 193 CA LYS A 101 35.273 17.395 -3.951 0.016 +ATOM 194 CB LYS A 101 33.214 18.228 -5.190 0.010 +ATOM 195 CA ASP A 102 36.113 21.017 -4.545 0.021 +ATOM 196 CB ASP A 102 36.761 22.566 -4.957 0.002 +ATOM 197 CA LYS A 103 35.507 23.583 -1.803 0.041 +ATOM 198 CB LYS A 103 33.695 22.227 -0.643 0.007 +ATOM 199 CA ASN A 104 39.092 24.322 -3.016 0.022 +ATOM 200 CB ASN A 104 40.654 24.753 -2.928 0.016 +ATOM 201 CA SER A 105 40.361 22.957 -6.295 0.016 +ATOM 202 CB SER A 105 41.123 22.255 -6.907 0.025 +ATOM 203 CA GLY A 106 37.480 21.530 -8.349 0.001 +ATOM 204 CA LYS A 107 38.642 17.908 -8.159 0.008 +ATOM 205 CB LYS A 107 41.077 18.155 -8.801 0.003 +ATOM 206 CA GLU A 108 36.044 15.134 -8.463 0.007 +ATOM 207 CB GLU A 108 33.855 14.690 -8.341 0.001 +ATOM 208 CA GLN A 109 36.540 11.388 -8.005 0.040 +ATOM 209 CB GLN A 109 38.510 10.854 -8.893 0.006 +ATOM 210 CA LYS A 110 33.941 8.735 -8.724 0.014 +ATOM 211 CB LYS A 110 31.725 9.703 -9.386 0.003 +ATOM 212 CA ILE A 111 33.378 5.136 -7.580 0.008 +ATOM 213 CB ILE A 111 33.914 4.113 -6.212 0.001 +ATOM 214 CA THR A 112 30.285 3.198 -8.712 0.000 +ATOM 215 CB THR A 112 29.591 3.615 -9.846 0.003 +ATOM 216 CA ILE A 113 29.125 -0.087 -7.232 0.003 +ATOM 217 CB ILE A 113 29.840 0.119 -5.603 0.002 +ATOM 218 CA LYS A 114 26.548 -2.539 -8.654 0.003 +ATOM 219 CB LYS A 114 27.714 -4.367 -9.996 0.011 +ATOM 220 CA ALA A 115 23.599 -3.243 -6.353 0.001 +ATOM 221 CB ALA A 115 22.974 -3.079 -6.730 0.003 +ATOM 222 CA SER A 116 24.573 -6.922 -6.309 0.004 +ATOM 223 CB SER A 116 24.933 -7.401 -7.273 0.000 +ATOM 224 CA SER A 117 27.868 -6.049 -4.604 0.001 +ATOM 225 CB SER A 117 28.560 -5.405 -5.246 0.002 +ATOM 226 CA GLY A 118 28.276 -6.214 -0.837 0.001 +ATOM 227 CA LEU A 119 27.302 -8.984 1.556 0.044 +ATOM 228 CB LEU A 119 28.164 -8.750 3.290 0.002 +ATOM 229 CA ASN A 120 24.936 -11.819 0.673 0.225 +ATOM 230 CB ASN A 120 25.352 -13.373 0.943 0.011 +ATOM 231 CA GLU A 121 21.989 -11.894 2.962 0.226 +ATOM 232 CB GLU A 121 20.060 -12.932 2.094 0.192 +ATOM 233 CA ASP A 122 23.314 -14.779 5.018 0.018 +ATOM 234 CB ASP A 122 22.769 -16.349 4.657 0.020 +ATOM 235 CA GLU A 123 26.440 -12.665 5.533 0.137 +ATOM 236 CB GLU A 123 27.676 -12.978 3.648 0.021 +ATOM 237 CA ILE A 124 24.322 -9.556 6.152 0.185 +ATOM 238 CB ILE A 124 22.974 -9.257 5.091 0.029 +ATOM 239 CA GLN A 125 22.737 -11.405 8.981 0.130 +ATOM 240 CB GLN A 125 21.421 -13.233 8.856 0.123 +ATOM 241 CA LYS A 126 26.146 -12.434 10.262 0.065 +ATOM 242 CB LYS A 126 28.429 -13.458 10.154 0.014 +ATOM 243 CA MET A 127 26.746 -8.716 10.095 0.093 +ATOM 244 CB MET A 127 28.956 -8.994 9.978 0.047 +ATOM 245 CA VAL A 128 24.126 -8.138 12.674 0.021 +ATOM 246 CB VAL A 128 22.730 -7.898 12.347 0.023 +ATOM 247 CA ARG A 129 24.778 -11.416 14.457 0.015 +ATOM 248 CB ARG A 129 23.980 -13.996 13.088 0.020 +ATOM 249 CA ASP A 130 28.387 -10.418 15.193 0.079 +ATOM 250 CB ASP A 130 29.384 -11.459 14.310 0.002 +ATOM 251 CA ALA A 131 27.798 -6.692 15.569 0.188 +ATOM 252 CB ALA A 131 27.424 -6.246 15.128 0.106 +ATOM 253 CA GLU A 132 25.904 -7.159 18.716 0.264 +ATOM 254 CB GLU A 132 23.770 -8.033 18.475 0.185 +ATOM 255 CA ALA A 133 28.125 -9.989 19.860 0.049 +ATOM 256 CB ALA A 133 28.100 -10.611 19.488 0.015 +ATOM 257 CA ASN A 134 30.967 -7.470 19.979 0.138 +ATOM 258 CB ASN A 134 31.706 -8.525 18.954 0.013 +ATOM 259 CA ALA A 135 28.779 -4.463 20.772 0.167 +ATOM 260 CB ALA A 135 28.101 -4.475 21.035 0.046 +ATOM 261 CA GLU A 136 30.787 -3.481 23.795 0.155 +ATOM 262 CB GLU A 136 31.098 -5.070 25.436 0.151 +ATOM 263 CA ALA A 137 34.030 -4.361 22.115 0.005 +ATOM 264 CB ALA A 137 34.209 -5.025 21.879 0.044 +ATOM 265 CA ASP A 138 33.047 -1.764 19.516 0.008 +ATOM 266 CB ASP A 138 32.450 -2.759 18.255 0.004 +ATOM 267 CA ARG A 139 32.220 0.492 22.470 0.025 +ATOM 268 CB ARG A 139 30.296 1.727 24.455 0.005 +ATOM 269 CA LYS A 140 35.798 0.018 23.706 0.020 +ATOM 270 CB LYS A 140 36.079 -1.075 25.996 0.009 +ATOM 271 CA PHE A 141 37.481 0.056 20.245 0.200 +ATOM 272 CB PHE A 141 37.974 0.570 18.025 0.009 +ATOM 273 CA GLU A 142 36.053 3.427 19.474 0.155 +ATOM 274 CB GLU A 142 33.796 3.888 19.745 0.188 +ATOM 275 CA GLU A 143 36.565 4.506 23.064 0.024 +ATOM 276 CB GLU A 143 36.115 4.029 25.228 0.010 +ATOM 277 CA LEU A 144 40.355 4.342 22.469 0.012 +ATOM 278 CB LEU A 144 41.655 2.909 22.097 0.006 +ATOM 279 CA VAL A 145 39.862 5.874 19.019 0.008 +ATOM 280 CB VAL A 145 39.771 5.306 17.722 0.007 +ATOM 281 CA GLN A 146 38.416 9.132 20.360 0.048 +ATOM 282 CB GLN A 146 36.660 10.219 21.201 0.001 +ATOM 283 CA THR A 147 40.735 9.086 23.388 0.101 +ATOM 284 CB THR A 147 41.439 8.321 24.296 0.020 +ATOM 285 CA ARG A 148 43.884 9.100 21.428 0.147 +ATOM 286 CB ARG A 148 44.230 7.239 19.083 0.093 +ATOM 287 CA ASN A 149 42.437 10.948 18.468 0.022 +ATOM 288 CB ASN A 149 41.671 10.323 17.080 0.001 +ATOM 289 CA GLN A 150 42.044 13.817 20.950 0.006 +ATOM 290 CB GLN A 150 40.318 13.452 22.320 0.009 +ATOM 291 CA GLY A 151 45.709 13.469 21.873 0.002 +ATOM 292 CA ASP A 152 46.729 13.599 18.209 0.001 +ATOM 293 CB ASP A 152 46.922 13.118 16.590 0.002 +ATOM 294 CA HIS A 153 45.088 17.036 18.276 0.003 +ATOM 295 CB HIS A 153 43.798 18.667 18.649 0.005 +ATOM 296 CA LEU A 154 46.933 17.725 21.505 0.006 +ATOM 297 CB LEU A 154 46.696 17.584 23.445 0.003 +ATOM 298 CA LEU A 155 50.216 16.626 19.938 0.003 +ATOM 299 CB LEU A 155 51.503 15.225 19.505 0.002 +ATOM 300 CA HIS A 156 49.655 18.581 16.702 0.006 +ATOM 301 CB HIS A 156 49.233 18.694 14.626 0.007 +ATOM 302 CA SER A 157 48.283 21.628 18.460 0.007 +ATOM 303 CB SER A 157 47.196 21.727 18.720 0.007 +ATOM 304 CA THR A 158 51.036 21.601 21.050 0.048 +ATOM 305 CB THR A 158 51.469 22.058 22.332 0.035 +ATOM 306 CA ARG A 159 53.822 20.748 18.593 0.338 +ATOM 307 CB ARG A 159 54.961 18.022 18.262 0.001 +ATOM 308 CA LYS A 160 53.725 24.007 16.742 0.329 +ATOM 309 CB LYS A 160 51.197 24.586 16.087 0.207 +ATOM 310 CA GLN A 161 51.979 25.936 19.496 0.092 +ATOM 311 CB GLN A 161 49.953 25.804 20.522 0.030 +ATOM 312 CA VAL A 162 55.306 26.049 21.510 0.242 +ATOM 313 CB VAL A 162 56.054 24.896 21.649 0.060 +ATOM 314 CA GLU A 163 57.111 26.746 18.344 0.265 +ATOM 315 CB GLU A 163 56.952 26.479 16.098 0.253 +ATOM 316 CA GLU A 164 55.377 30.015 17.783 0.043 +ATOM 317 CB GLU A 164 53.156 30.301 17.291 0.200 +ATOM 318 CA ALA A 165 55.785 30.945 21.363 0.011 +ATOM 319 CB ALA A 165 55.610 30.490 21.918 0.033 +ATOM 320 CA GLY A 166 59.490 30.607 20.544 0.003 +ATOM 321 CA ASP A 167 61.355 32.920 22.872 0.003 +ATOM 322 CB ASP A 167 62.797 33.383 22.065 0.001 +ATOM 323 CA LYS A 168 58.038 33.730 24.574 0.004 +ATOM 324 CB LYS A 168 56.248 34.925 23.246 0.002 +ATOM 325 CA LEU A 169 58.261 30.299 26.314 0.002 +ATOM 326 CB LEU A 169 57.621 28.491 25.905 0.010 +ATOM 327 CA PRO A 170 60.310 29.662 29.438 0.005 +ATOM 328 CB PRO A 170 59.265 30.254 30.036 0.001 +ATOM 329 CA ALA A 171 63.124 27.125 29.079 0.001 +ATOM 330 CB ALA A 171 63.830 27.229 29.253 0.006 +ATOM 331 CA ASP A 172 61.901 25.286 32.124 0.004 +ATOM 332 CB ASP A 172 62.526 25.899 33.585 0.006 +ATOM 333 CA ASP A 173 58.436 25.140 30.536 0.001 +ATOM 334 CB ASP A 173 57.651 26.496 31.268 0.001 +ATOM 335 CA LYS A 174 59.909 24.240 27.133 0.001 +ATOM 336 CB LYS A 174 60.893 24.450 24.792 0.004 +ATOM 337 CA THR A 175 61.738 21.242 28.523 0.002 +ATOM 338 CB THR A 175 62.940 21.322 29.235 0.002 +ATOM 339 CA ALA A 176 58.815 19.703 30.373 0.003 +ATOM 340 CB ALA A 176 58.525 19.972 30.983 0.011 +ATOM 341 CA ILE A 177 56.552 19.938 27.303 0.004 +ATOM 342 CB ILE A 177 56.033 21.446 28.110 0.018 +ATOM 343 CA GLU A 178 59.232 18.644 24.938 0.011 +ATOM 344 CB GLU A 178 60.092 20.064 23.430 0.014 +ATOM 345 CA SER A 179 59.488 15.584 27.187 0.002 +ATOM 346 CB SER A 179 60.187 15.732 28.064 0.005 +ATOM 347 CA ALA A 180 55.722 15.325 27.577 0.004 +ATOM 348 CB ALA A 180 55.302 15.720 28.079 0.002 +ATOM 349 CA LEU A 181 55.236 15.637 23.842 0.000 +ATOM 350 CB LEU A 181 54.787 17.344 23.068 0.005 +ATOM 351 CA THR A 182 57.666 12.779 23.165 0.002 +ATOM 352 CB THR A 182 59.072 12.777 23.122 0.000 +ATOM 353 CA ALA A 183 55.900 10.617 25.727 0.001 +ATOM 354 CB ALA A 183 55.892 10.756 26.454 0.002 +ATOM 355 CA LEU A 184 52.555 11.376 24.122 0.002 +ATOM 356 CB LEU A 184 50.993 12.509 23.888 0.002 +ATOM 357 CA GLU A 185 53.982 10.555 20.680 0.003 +ATOM 358 CB GLU A 185 55.130 11.166 18.833 0.009 +ATOM 359 CA THR A 186 55.061 7.158 22.019 0.001 +ATOM 360 CB THR A 186 56.223 6.855 22.734 0.003 +ATOM 361 CA ALA A 187 51.800 6.673 23.876 0.001 +ATOM 362 CB ALA A 187 51.528 7.144 24.407 0.010 +ATOM 363 CA LEU A 188 49.957 7.318 20.632 0.003 +ATOM 364 CB LEU A 188 49.337 9.151 20.399 0.005 +ATOM 365 CA LYS A 189 51.871 4.503 18.924 0.004 +ATOM 366 CB LYS A 189 54.008 5.405 17.884 0.001 +ATOM 367 CA GLY A 190 50.190 1.861 21.122 0.005 +ATOM 368 CA GLU A 191 46.828 0.563 22.357 0.015 +ATOM 369 CB GLU A 191 46.381 -0.411 20.378 0.007 +ATOM 370 CA ASP A 192 46.645 1.524 26.029 0.011 +ATOM 371 CB ASP A 192 47.394 1.348 27.534 0.011 +ATOM 372 CA LYS A 193 43.922 4.165 26.414 0.010 +ATOM 373 CB LYS A 193 41.486 4.629 26.957 0.026 +ATOM 374 CA ALA A 194 44.997 4.803 29.999 0.001 +ATOM 375 CB ALA A 194 44.980 4.319 30.563 0.004 +ATOM 376 CA ALA A 195 48.579 5.309 28.863 0.010 +ATOM 377 CB ALA A 195 48.998 4.840 28.498 0.006 +ATOM 378 CA ILE A 196 47.444 7.819 26.251 0.011 +ATOM 379 CB ILE A 196 46.925 7.069 24.721 0.005 +ATOM 380 CA GLU A 197 45.200 9.414 28.865 0.057 +ATOM 381 CB GLU A 197 43.170 8.516 29.220 0.009 +ATOM 382 CA ALA A 198 48.005 9.299 31.448 0.033 +ATOM 383 CB ALA A 198 48.567 8.845 31.622 0.017 +ATOM 384 CA LYS A 199 50.432 11.302 29.419 0.007 +ATOM 385 CB LYS A 199 52.203 9.734 28.467 0.031 +ATOM 386 CA MET A 200 47.755 13.629 27.904 0.006 +ATOM 387 CB MET A 200 46.110 13.175 26.639 0.002 +ATOM 388 CA GLN A 201 47.312 14.671 31.551 0.001 +ATOM 389 CB GLN A 201 46.712 13.694 33.481 0.009 +ATOM 390 CA GLU A 202 51.105 14.983 31.831 0.002 +ATOM 391 CB GLU A 202 53.240 14.256 31.736 0.006 +ATOM 392 CA LEU A 203 50.996 17.453 28.963 0.005 +ATOM 393 CB LEU A 203 50.935 17.097 27.056 0.000 +ATOM 394 CA ALA A 204 48.116 19.225 30.618 0.004 +ATOM 395 CB ALA A 204 47.444 18.903 30.746 0.005 +ATOM 396 CA GLN A 205 50.035 19.243 33.897 0.003 +ATOM 397 CB GLN A 205 49.445 17.560 35.226 0.009 +ATOM 398 CA VAL A 206 52.944 21.188 32.362 0.009 +ATOM 399 CB VAL A 206 53.849 20.137 32.099 0.001 +ATOM 400 CA SER A 207 51.530 23.347 29.551 0.006 +ATOM 401 CB SER A 207 51.400 22.610 28.671 0.006 +ATOM 402 CA GLN A 208 50.076 26.019 31.903 0.010 +ATOM 403 CB GLN A 208 49.146 26.417 33.858 0.004 +ATOM 404 CA LYS A 209 52.376 28.793 30.648 0.001 +ATOM 405 CB LYS A 209 53.841 30.912 30.682 0.006 +ATOM 406 CA LEU A 210 52.177 27.781 27.006 0.010 +ATOM 407 CB LEU A 210 52.107 27.036 25.211 0.018 +ATOM 408 CA MET A 211 48.412 28.013 27.077 0.038 +ATOM 409 CB MET A 211 47.839 25.960 26.765 0.005 +ATOM 410 CA GLU A 212 48.725 31.469 28.584 0.007 +ATOM 411 CB GLU A 212 50.050 32.809 29.787 0.008 +ATOM 412 CA ILE A 213 50.965 32.471 25.712 0.010 +ATOM 413 CB ILE A 213 52.700 32.436 25.987 0.004 +ATOM 414 CA ALA A 214 49.031 30.541 23.054 0.010 +ATOM 415 CB ALA A 214 48.956 29.800 22.981 0.007 +ATOM 416 CA GLN A 215 45.825 32.155 24.312 0.004 +ATOM 417 CB GLN A 215 44.439 33.201 25.739 0.001 +TER +ATOM 418 CA ASN B 1 35.696 17.442 12.046 0.004 +ATOM 419 CB ASN B 1 35.703 19.028 12.608 0.004 +ATOM 420 CA ARG B 2 36.533 13.820 11.108 0.006 +ATOM 421 CB ARG B 2 35.603 11.637 12.976 0.002 +ATOM 422 CA LEU B 3 39.856 13.180 9.399 0.014 +ATOM 423 CB LEU B 3 40.973 14.445 10.388 0.039 +ATOM 424 CA LEU B 4 40.185 9.915 7.408 0.043 +ATOM 425 CB LEU B 4 38.515 9.693 8.405 0.023 +ATOM 426 CA LEU B 5 43.685 9.113 6.049 0.008 +ATOM 427 CB LEU B 5 44.541 8.032 7.356 0.002 +ATOM 428 CA THR B 6 46.029 8.814 3.122 0.011 +ATOM 429 CB THR B 6 46.936 9.672 2.582 0.035 +ATOM 430 CA GLY B 7 47.006 5.606 1.359 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.70 ENERGY -1.65372E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.013 +ATOM 2 CB VAL A 1 2.554 0.563 -0.286 0.001 +ATOM 3 CA LEU A 2 3.431 -3.793 0.000 0.052 +ATOM 4 CB LEU A 2 2.787 -5.383 -0.804 0.004 +ATOM 5 CA LEU A 3 7.157 -3.626 0.870 0.067 +ATOM 6 CB LEU A 3 7.858 -4.594 -0.896 0.080 +ATOM 7 CA LEU A 4 10.043 -1.132 0.434 0.003 +ATOM 8 CB LEU A 4 9.682 0.077 1.867 0.012 +ATOM 9 CA ASP A 5 13.513 -1.287 -1.160 0.004 +ATOM 10 CB ASP A 5 13.287 -1.072 -2.839 0.003 +ATOM 11 CA VAL A 6 15.884 -0.825 1.775 0.004 +ATOM 12 CB VAL A 6 15.070 -1.235 2.851 0.002 +ATOM 13 CA THR A 7 19.601 -0.965 2.577 0.005 +ATOM 14 CB THR A 7 20.326 0.215 2.776 0.003 +ATOM 15 CA PRO A 8 20.133 -3.969 4.841 0.006 +ATOM 16 CB PRO A 8 20.635 -4.418 3.664 0.008 +ATOM 17 CA LEU A 9 23.442 -2.723 6.253 0.000 +ATOM 18 CB LEU A 9 24.447 -4.318 6.627 0.001 +ATOM 19 CA SER A 10 25.067 0.658 6.919 0.014 +ATOM 20 CB SER A 10 25.079 0.881 8.063 0.011 +ATOM 21 CA LEU A 11 27.088 2.326 4.137 0.015 +ATOM 22 CB LEU A 11 26.192 1.625 2.519 0.005 +ATOM 23 CA GLY A 12 30.540 3.609 5.022 0.014 +ATOM 24 CA ILE A 13 33.885 5.353 5.056 0.034 +ATOM 25 CB ILE A 13 33.336 6.791 5.907 0.006 +ATOM 26 CA GLU A 14 37.137 4.962 7.034 0.135 +ATOM 27 CB GLU A 14 38.862 3.595 7.240 0.013 +ATOM 28 CA THR A 15 38.839 6.532 10.109 0.025 +ATOM 29 CB THR A 15 38.378 6.899 11.468 0.086 +ATOM 30 CA MET A 16 42.169 7.909 11.345 0.009 +ATOM 31 CB MET A 16 42.637 9.848 12.004 0.009 +ATOM 32 CA GLY A 17 42.879 4.874 13.463 0.012 +ATOM 33 CA GLY A 18 40.278 2.573 11.840 0.004 +ATOM 34 CA VAL A 19 36.589 3.298 12.519 0.011 +ATOM 35 CB VAL A 19 35.961 4.139 13.463 0.014 +ATOM 36 CA MET A 20 33.948 3.178 9.742 0.017 +ATOM 37 CB MET A 20 32.117 2.313 9.034 0.020 +ATOM 38 CA THR A 21 31.800 6.334 10.371 0.034 +ATOM 39 CB THR A 21 30.588 7.077 10.828 0.058 +ATOM 40 CA THR A 22 28.589 5.816 8.407 0.008 +ATOM 41 CB THR A 22 27.553 5.168 9.111 0.016 +ATOM 42 CA LEU A 23 27.033 7.956 5.658 0.013 +ATOM 43 CB LEU A 23 28.544 8.863 4.833 0.005 +ATOM 44 CA ILE A 24 24.058 5.613 5.080 0.014 +ATOM 45 CB ILE A 24 23.548 5.793 3.405 0.004 +ATOM 46 CA ALA A 25 22.220 3.953 7.995 0.007 +ATOM 47 CB ALA A 25 21.851 4.483 8.417 0.018 +ATOM 48 CA LYS A 26 20.554 0.541 8.575 0.007 +ATOM 49 CB LYS A 26 20.425 -1.434 10.157 0.015 +ATOM 50 CA ASN A 27 17.239 -0.149 6.935 0.002 +ATOM 51 CB ASN A 27 16.988 -1.265 8.136 0.012 +ATOM 52 CA THR A 28 17.365 3.188 5.015 0.028 +ATOM 53 CB THR A 28 18.288 4.235 5.157 0.002 +ATOM 54 CA THR A 29 14.943 3.271 2.112 0.005 +ATOM 55 CB THR A 29 13.589 3.646 2.367 0.002 +ATOM 56 CA ILE A 30 16.337 3.576 -1.366 0.005 +ATOM 57 CB ILE A 30 17.469 2.303 -1.864 0.013 +ATOM 58 CA PRO A 31 16.574 6.838 -3.406 0.007 +ATOM 59 CB PRO A 31 15.608 6.512 -4.290 0.009 +ATOM 60 CA THR A 32 19.115 8.311 -0.954 0.020 +ATOM 61 CB THR A 32 19.189 7.495 0.200 0.003 +ATOM 62 CA LYS A 33 21.675 11.141 -1.215 0.004 +ATOM 63 CB LYS A 33 22.460 12.773 -2.946 0.004 +ATOM 64 CA HIS A 34 23.504 11.526 2.087 0.019 +ATOM 65 CB HIS A 34 22.132 10.550 3.343 0.002 +ATOM 66 CA SER A 35 26.480 13.795 2.762 0.039 +ATOM 67 CB SER A 35 26.472 14.353 1.753 0.020 +ATOM 68 CA GLN A 36 29.453 14.410 5.050 0.019 +ATOM 69 CB GLN A 36 29.722 13.644 7.057 0.008 +ATOM 70 CA VAL A 37 32.351 16.807 5.847 0.002 +ATOM 71 CB VAL A 37 32.671 18.156 5.362 0.161 +ATOM 72 CA PHE A 38 35.659 15.094 6.828 0.022 +ATOM 73 CB PHE A 38 34.606 13.353 5.925 0.011 +ATOM 74 CA SER A 39 39.229 16.375 6.387 0.006 +ATOM 75 CB SER A 39 39.672 17.445 6.255 0.006 +ATOM 76 CA THR A 40 42.891 15.454 5.719 0.033 +ATOM 77 CB THR A 40 43.890 16.206 5.129 0.012 +ATOM 78 CA ALA A 41 44.672 14.063 8.752 0.175 +ATOM 79 CB ALA A 41 44.597 13.317 8.641 0.071 +ATOM 80 CA GLU A 42 47.886 16.037 8.483 0.124 +ATOM 81 CB GLU A 42 49.390 14.368 7.465 0.112 +ATOM 82 CA ASP A 43 50.176 18.731 7.149 0.014 +ATOM 83 CB ASP A 43 50.269 19.529 8.646 0.010 +ATOM 84 CA ASN A 44 50.491 18.756 3.348 0.015 +ATOM 85 CB ASN A 44 51.855 19.365 2.573 0.004 +ATOM 86 CA GLN A 45 48.539 15.526 3.100 0.005 +ATOM 87 CB GLN A 45 47.332 13.882 3.907 0.001 +ATOM 88 CA SER A 46 48.741 15.845 -0.713 0.052 +ATOM 89 CB SER A 46 49.265 15.690 -1.750 0.028 +ATOM 90 CA ALA A 47 46.127 13.345 -1.770 0.034 +ATOM 91 CB ALA A 47 46.316 13.314 -2.477 0.055 +ATOM 92 CA VAL A 48 45.188 9.607 -1.623 0.041 +ATOM 93 CB VAL A 48 44.433 10.308 -0.693 0.054 +ATOM 94 CA SER A 49 42.293 7.855 0.215 0.053 +ATOM 95 CB SER A 49 42.862 6.978 0.608 0.016 +ATOM 96 CA ILE A 50 38.917 6.201 0.514 0.052 +ATOM 97 CB ILE A 50 37.883 7.497 -0.240 0.008 +ATOM 98 CA HIS A 51 37.851 2.682 1.368 0.067 +ATOM 99 CB HIS A 51 38.343 1.072 2.578 0.026 +ATOM 100 CA VAL A 52 34.121 1.815 1.108 0.008 +ATOM 101 CB VAL A 52 33.033 2.495 0.351 0.019 +ATOM 102 CA LEU A 53 32.535 -0.390 3.796 0.011 +ATOM 103 CB LEU A 53 33.961 -0.813 5.046 0.004 +ATOM 104 CA GLN A 54 29.093 -1.969 3.922 0.021 +ATOM 105 CB GLN A 54 27.680 -3.462 3.145 0.001 +ATOM 106 CA GLY A 55 28.211 -2.096 7.690 0.003 +ATOM 107 CA GLU A 56 27.657 -2.666 11.444 0.008 +ATOM 108 CB GLU A 56 25.447 -2.293 11.251 0.004 +ATOM 109 CA ARG A 57 31.187 -2.870 12.887 0.010 +ATOM 110 CB ARG A 57 31.963 -5.471 14.243 0.002 +ATOM 111 CA LYS A 58 32.994 0.207 14.251 0.019 +ATOM 112 CB LYS A 58 31.020 0.605 15.921 0.002 +ATOM 113 CA ARG A 59 36.432 -1.343 13.553 0.010 +ATOM 114 CB ARG A 59 38.520 -2.796 15.124 0.003 +ATOM 115 CA ALA A 60 36.535 -0.648 9.817 0.002 +ATOM 116 CB ALA A 60 37.004 -0.185 9.493 0.000 +ATOM 117 CA ALA A 61 38.435 -3.871 9.219 0.002 +ATOM 118 CB ALA A 61 39.067 -3.856 9.588 0.001 +ATOM 119 CA ASP A 62 35.451 -5.768 10.613 0.001 +ATOM 120 CB ASP A 62 35.867 -5.859 12.256 0.004 +ATOM 121 CA ASN A 63 33.098 -4.501 7.906 0.003 +ATOM 122 CB ASN A 63 32.538 -3.190 8.771 0.002 +ATOM 123 CA LYS A 64 32.892 -5.514 4.262 0.004 +ATOM 124 CB LYS A 64 32.175 -6.855 2.186 0.000 +ATOM 125 CA SER A 65 35.124 -3.368 2.086 0.003 +ATOM 126 CB SER A 65 36.188 -3.394 1.684 0.002 +ATOM 127 CA LEU A 66 33.148 -2.638 -1.065 0.001 +ATOM 128 CB LEU A 66 31.293 -2.624 -0.516 0.009 +ATOM 129 CA GLY A 67 36.147 -0.915 -2.678 0.000 +ATOM 130 CA GLN A 68 38.890 1.775 -2.810 0.002 +ATOM 131 CB GLN A 68 40.639 1.780 -1.475 0.002 +ATOM 132 CA PHE A 69 39.227 5.418 -3.943 0.010 +ATOM 133 CB PHE A 69 37.561 6.715 -4.777 0.001 +ATOM 134 CA ASN A 70 41.805 8.178 -4.561 0.004 +ATOM 135 CB ASN A 70 43.176 7.397 -4.002 0.003 +ATOM 136 CA LEU A 71 41.065 11.868 -5.248 0.009 +ATOM 137 CB LEU A 71 40.173 13.496 -4.765 0.002 +ATOM 138 CA ASP A 72 44.335 13.671 -5.564 0.003 +ATOM 139 CB ASP A 72 45.253 13.176 -6.877 0.004 +ATOM 140 CA GLY A 73 45.809 17.149 -5.926 0.007 +ATOM 141 CA ILE A 74 45.083 18.875 -2.560 0.019 +ATOM 142 CB ILE A 74 45.997 18.613 -1.038 0.002 +ATOM 143 CA ASN A 75 46.787 22.237 -2.291 0.006 +ATOM 144 CB ASN A 75 46.205 22.901 -3.703 0.006 +ATOM 145 CA PRO A 76 49.207 22.485 0.658 0.007 +ATOM 146 CB PRO A 76 49.910 23.028 -0.359 0.007 +ATOM 147 CA ALA A 77 47.208 23.242 3.823 0.004 +ATOM 148 CB ALA A 77 46.442 23.208 3.685 0.010 +ATOM 149 CA PRO A 78 47.352 22.503 7.568 0.027 +ATOM 150 CB PRO A 78 47.127 23.864 7.613 0.015 +ATOM 151 CA ARG A 79 45.713 19.446 9.154 0.007 +ATOM 152 CB ARG A 79 45.628 17.791 11.655 0.007 +ATOM 153 CA GLY A 80 41.933 19.531 9.225 0.011 +ATOM 154 CA MET A 81 41.471 22.498 6.858 0.021 +ATOM 155 CB MET A 81 42.358 24.363 7.428 0.010 +ATOM 156 CA PRO A 82 40.614 21.004 3.521 0.043 +ATOM 157 CB PRO A 82 41.914 20.718 3.426 0.015 +ATOM 158 CA GLN A 83 36.876 20.085 3.323 0.007 +ATOM 159 CB GLN A 83 36.246 22.175 3.000 0.005 +ATOM 160 CA ILE A 84 36.469 17.790 0.365 0.012 +ATOM 161 CB ILE A 84 37.708 16.506 0.205 0.004 +ATOM 162 CA GLU A 85 32.869 16.900 -0.313 0.016 +ATOM 163 CB GLU A 85 30.825 17.673 -0.641 0.002 +ATOM 164 CA VAL A 86 30.830 13.645 0.203 0.034 +ATOM 165 CB VAL A 86 31.343 12.471 -0.348 0.040 +ATOM 166 CA THR A 87 27.674 11.945 -1.238 0.034 +ATOM 167 CB THR A 87 27.115 12.999 -2.049 0.066 +ATOM 168 CA PHE A 88 26.806 8.287 -0.756 0.035 +ATOM 169 CB PHE A 88 28.302 7.043 0.400 0.005 +ATOM 170 CA ASP A 89 24.145 8.149 -3.500 0.002 +ATOM 171 CB ASP A 89 23.463 8.999 -4.850 0.004 +ATOM 172 CA ILE A 90 21.949 5.097 -4.061 0.007 +ATOM 173 CB ILE A 90 22.114 3.914 -2.710 0.001 +ATOM 174 CA ASP A 91 19.661 5.348 -7.118 0.003 +ATOM 175 CB ASP A 91 20.416 4.766 -8.470 0.010 +ATOM 176 CA ALA A 92 16.413 3.534 -7.873 0.001 +ATOM 177 CB ALA A 92 15.890 3.766 -8.315 0.005 +ATOM 178 CA ASP A 93 18.269 0.758 -9.668 0.002 +ATOM 179 CB ASP A 93 18.379 1.130 -11.306 0.007 +ATOM 180 CA GLY A 94 20.069 0.026 -6.408 0.001 +ATOM 181 CA ILE A 95 23.365 1.622 -7.595 0.002 +ATOM 182 CB ILE A 95 23.621 1.355 -9.339 0.000 +ATOM 183 CA LEU A 96 25.822 3.034 -5.046 0.004 +ATOM 184 CB LEU A 96 26.654 3.198 -3.290 0.001 +ATOM 185 CA HIS A 97 27.431 6.158 -6.490 0.012 +ATOM 186 CB HIS A 97 26.309 6.155 -8.238 0.019 +ATOM 187 CA VAL A 98 30.386 7.696 -4.533 0.028 +ATOM 188 CB VAL A 98 31.142 7.207 -3.405 0.015 +ATOM 189 CA SER A 99 32.114 11.080 -4.990 0.012 +ATOM 190 CB SER A 99 31.567 11.766 -5.727 0.006 +ATOM 191 CA ALA A 100 34.829 13.642 -4.202 0.005 +ATOM 192 CB ALA A 100 35.380 13.863 -4.660 0.005 +ATOM 193 CA LYS A 101 35.272 17.385 -3.972 0.017 +ATOM 194 CB LYS A 101 33.222 18.230 -5.223 0.011 +ATOM 195 CA ASP A 102 36.118 21.034 -4.597 0.025 +ATOM 196 CB ASP A 102 36.770 22.573 -5.006 0.002 +ATOM 197 CA LYS A 103 35.537 23.604 -1.872 0.031 +ATOM 198 CB LYS A 103 33.701 22.241 -0.692 0.005 +ATOM 199 CA ASN A 104 39.114 24.349 -3.034 0.011 +ATOM 200 CB ASN A 104 40.657 24.764 -2.975 0.012 +ATOM 201 CA SER A 105 40.381 22.961 -6.366 0.021 +ATOM 202 CB SER A 105 41.146 22.258 -6.965 0.017 +ATOM 203 CA GLY A 106 37.487 21.532 -8.402 0.001 +ATOM 204 CA LYS A 107 38.656 17.906 -8.195 0.007 +ATOM 205 CB LYS A 107 41.087 18.151 -8.839 0.003 +ATOM 206 CA GLU A 108 36.059 15.147 -8.512 0.006 +ATOM 207 CB GLU A 108 33.868 14.694 -8.374 0.001 +ATOM 208 CA GLN A 109 36.538 11.388 -8.013 0.031 +ATOM 209 CB GLN A 109 38.529 10.851 -8.917 0.005 +ATOM 210 CA LYS A 110 33.931 8.732 -8.751 0.012 +ATOM 211 CB LYS A 110 31.740 9.698 -9.408 0.002 +ATOM 212 CA ILE A 111 33.396 5.142 -7.596 0.008 +ATOM 213 CB ILE A 111 33.925 4.122 -6.218 0.002 +ATOM 214 CA THR A 112 30.304 3.209 -8.715 0.000 +ATOM 215 CB THR A 112 29.606 3.619 -9.854 0.004 +ATOM 216 CA ILE A 113 29.128 -0.092 -7.236 0.001 +ATOM 217 CB ILE A 113 29.851 0.122 -5.603 0.002 +ATOM 218 CA LYS A 114 26.568 -2.533 -8.649 0.003 +ATOM 219 CB LYS A 114 27.721 -4.362 -9.979 0.011 +ATOM 220 CA ALA A 115 23.612 -3.247 -6.348 0.001 +ATOM 221 CB ALA A 115 22.992 -3.074 -6.721 0.003 +ATOM 222 CA SER A 116 24.586 -6.907 -6.296 0.004 +ATOM 223 CB SER A 116 24.945 -7.397 -7.257 0.000 +ATOM 224 CA SER A 117 27.873 -6.042 -4.593 0.001 +ATOM 225 CB SER A 117 28.576 -5.396 -5.236 0.002 +ATOM 226 CA GLY A 118 28.291 -6.195 -0.818 0.001 +ATOM 227 CA LEU A 119 27.310 -8.965 1.577 0.045 +ATOM 228 CB LEU A 119 28.173 -8.724 3.313 0.002 +ATOM 229 CA ASN A 120 24.985 -11.809 0.676 0.154 +ATOM 230 CB ASN A 120 25.369 -13.349 0.965 0.011 +ATOM 231 CA GLU A 121 22.039 -11.818 3.042 0.172 +ATOM 232 CB GLU A 121 20.033 -12.920 2.116 0.155 +ATOM 233 CA ASP A 122 23.344 -14.760 5.060 0.013 +ATOM 234 CB ASP A 122 22.790 -16.311 4.702 0.020 +ATOM 235 CA GLU A 123 26.441 -12.638 5.537 0.130 +ATOM 236 CB GLU A 123 27.679 -12.952 3.687 0.020 +ATOM 237 CA ILE A 124 24.364 -9.511 6.129 0.145 +ATOM 238 CB ILE A 124 22.990 -9.219 5.097 0.031 +ATOM 239 CA GLN A 125 22.776 -11.317 9.052 0.088 +ATOM 240 CB GLN A 125 21.413 -13.220 8.895 0.110 +ATOM 241 CA LYS A 126 26.176 -12.405 10.282 0.065 +ATOM 242 CB LYS A 126 28.433 -13.411 10.181 0.011 +ATOM 243 CA MET A 127 26.734 -8.682 10.079 0.070 +ATOM 244 CB MET A 127 28.987 -8.956 9.990 0.044 +ATOM 245 CA VAL A 128 24.108 -8.071 12.726 0.031 +ATOM 246 CB VAL A 128 22.742 -7.850 12.381 0.025 +ATOM 247 CA ARG A 129 24.807 -11.363 14.471 0.013 +ATOM 248 CB ARG A 129 23.998 -13.936 13.126 0.020 +ATOM 249 CA ASP A 130 28.395 -10.385 15.225 0.085 +ATOM 250 CB ASP A 130 29.397 -11.407 14.341 0.001 +ATOM 251 CA ALA A 131 27.837 -6.633 15.526 0.145 +ATOM 252 CB ALA A 131 27.428 -6.182 15.113 0.115 +ATOM 253 CA GLU A 132 25.954 -7.054 18.776 0.206 +ATOM 254 CB GLU A 132 23.743 -7.983 18.499 0.161 +ATOM 255 CA ALA A 133 28.168 -9.928 19.896 0.045 +ATOM 256 CB ALA A 133 28.123 -10.555 19.512 0.016 +ATOM 257 CA ASN A 134 30.987 -7.425 19.988 0.113 +ATOM 258 CB ASN A 134 31.712 -8.460 18.982 0.008 +ATOM 259 CA ALA A 135 28.767 -4.422 20.738 0.130 +ATOM 260 CB ALA A 135 28.095 -4.415 21.036 0.050 +ATOM 261 CA GLU A 136 30.803 -3.335 23.792 0.123 +ATOM 262 CB GLU A 136 31.117 -5.012 25.480 0.127 +ATOM 263 CA ALA A 137 34.042 -4.295 22.112 0.004 +ATOM 264 CB ALA A 137 34.226 -4.968 21.873 0.050 +ATOM 265 CA ASP A 138 33.071 -1.706 19.538 0.006 +ATOM 266 CB ASP A 138 32.461 -2.705 18.262 0.004 +ATOM 267 CA ARG A 139 32.222 0.574 22.469 0.021 +ATOM 268 CB ARG A 139 30.310 1.799 24.446 0.005 +ATOM 269 CA LYS A 140 35.806 0.104 23.704 0.020 +ATOM 270 CB LYS A 140 36.092 -1.000 26.008 0.006 +ATOM 271 CA PHE A 141 37.505 0.080 20.241 0.137 +ATOM 272 CB PHE A 141 37.985 0.620 18.027 0.010 +ATOM 273 CA GLU A 142 36.135 3.523 19.473 0.129 +ATOM 274 CB GLU A 142 33.774 3.970 19.750 0.155 +ATOM 275 CA GLU A 143 36.579 4.563 23.068 0.020 +ATOM 276 CB GLU A 143 36.130 4.105 25.211 0.010 +ATOM 277 CA LEU A 144 40.342 4.414 22.463 0.015 +ATOM 278 CB LEU A 144 41.663 2.980 22.098 0.009 +ATOM 279 CA VAL A 145 39.880 5.947 19.005 0.008 +ATOM 280 CB VAL A 145 39.786 5.367 17.704 0.006 +ATOM 281 CA GLN A 146 38.434 9.200 20.342 0.054 +ATOM 282 CB GLN A 146 36.673 10.283 21.179 0.001 +ATOM 283 CA THR A 147 40.705 9.134 23.385 0.086 +ATOM 284 CB THR A 147 41.438 8.392 24.274 0.022 +ATOM 285 CA ARG A 148 43.919 9.220 21.442 0.127 +ATOM 286 CB ARG A 148 44.257 7.287 19.045 0.091 +ATOM 287 CA ASN A 149 42.453 11.007 18.459 0.016 +ATOM 288 CB ASN A 149 41.686 10.378 17.058 0.001 +ATOM 289 CA GLN A 150 42.053 13.880 20.933 0.004 +ATOM 290 CB GLN A 150 40.338 13.524 22.287 0.008 +ATOM 291 CA GLY A 151 45.713 13.536 21.840 0.002 +ATOM 292 CA ASP A 152 46.748 13.668 18.181 0.001 +ATOM 293 CB ASP A 152 46.935 13.175 16.566 0.002 +ATOM 294 CA HIS A 153 45.100 17.094 18.239 0.001 +ATOM 295 CB HIS A 153 43.813 18.728 18.602 0.006 +ATOM 296 CA LEU A 154 46.938 17.795 21.471 0.005 +ATOM 297 CB LEU A 154 46.713 17.654 23.406 0.003 +ATOM 298 CA LEU A 155 50.224 16.695 19.903 0.002 +ATOM 299 CB LEU A 155 51.516 15.291 19.475 0.002 +ATOM 300 CA HIS A 156 49.667 18.641 16.658 0.004 +ATOM 301 CB HIS A 156 49.245 18.747 14.594 0.007 +ATOM 302 CA SER A 157 48.286 21.686 18.405 0.006 +ATOM 303 CB SER A 157 47.199 21.790 18.671 0.010 +ATOM 304 CA THR A 158 51.058 21.679 20.998 0.037 +ATOM 305 CB THR A 158 51.487 22.134 22.299 0.025 +ATOM 306 CA ARG A 159 53.833 20.758 18.548 0.216 +ATOM 307 CB ARG A 159 54.971 18.084 18.224 0.000 +ATOM 308 CA LYS A 160 53.831 24.086 16.732 0.269 +ATOM 309 CB LYS A 160 51.173 24.662 16.026 0.154 +ATOM 310 CA GLN A 161 52.006 25.986 19.416 0.105 +ATOM 311 CB GLN A 161 49.975 25.868 20.451 0.030 +ATOM 312 CA VAL A 162 55.255 26.093 21.491 0.186 +ATOM 313 CB VAL A 162 56.046 24.960 21.610 0.069 +ATOM 314 CA GLU A 163 57.183 26.790 18.331 0.212 +ATOM 315 CB GLU A 163 56.980 26.521 15.995 0.234 +ATOM 316 CA GLU A 164 55.424 30.092 17.701 0.027 +ATOM 317 CB GLU A 164 53.130 30.370 17.208 0.182 +ATOM 318 CA ALA A 165 55.800 30.997 21.314 0.017 +ATOM 319 CB ALA A 165 55.625 30.558 21.871 0.047 +ATOM 320 CA GLY A 166 59.501 30.671 20.476 0.003 +ATOM 321 CA ASP A 167 61.360 32.997 22.804 0.002 +ATOM 322 CB ASP A 167 62.807 33.452 21.989 0.001 +ATOM 323 CA LYS A 168 58.051 33.791 24.493 0.004 +ATOM 324 CB LYS A 168 56.262 34.992 23.172 0.002 +ATOM 325 CA LEU A 169 58.272 30.393 26.241 0.002 +ATOM 326 CB LEU A 169 57.629 28.565 25.835 0.009 +ATOM 327 CA PRO A 170 60.318 29.738 29.377 0.005 +ATOM 328 CB PRO A 170 59.278 30.338 29.970 0.001 +ATOM 329 CA ALA A 171 63.139 27.204 29.016 0.000 +ATOM 330 CB ALA A 171 63.847 27.320 29.188 0.010 +ATOM 331 CA ASP A 172 61.916 25.383 32.072 0.003 +ATOM 332 CB ASP A 172 62.539 25.989 33.522 0.005 +ATOM 333 CA ASP A 173 58.457 25.224 30.483 0.000 +ATOM 334 CB ASP A 173 57.666 26.582 31.211 0.002 +ATOM 335 CA LYS A 174 59.913 24.321 27.079 0.001 +ATOM 336 CB LYS A 174 60.905 24.523 24.744 0.004 +ATOM 337 CA THR A 175 61.755 21.319 28.476 0.003 +ATOM 338 CB THR A 175 62.950 21.405 29.188 0.001 +ATOM 339 CA ALA A 176 58.823 19.789 30.324 0.003 +ATOM 340 CB ALA A 176 58.530 20.069 30.938 0.013 +ATOM 341 CA ILE A 177 56.565 20.010 27.264 0.003 +ATOM 342 CB ILE A 177 56.044 21.541 28.067 0.016 +ATOM 343 CA GLU A 178 59.249 18.717 24.895 0.008 +ATOM 344 CB GLU A 178 60.100 20.125 23.387 0.013 +ATOM 345 CA SER A 179 59.503 15.681 27.146 0.002 +ATOM 346 CB SER A 179 60.196 15.813 28.026 0.003 +ATOM 347 CA ALA A 180 55.730 15.397 27.546 0.004 +ATOM 348 CB ALA A 180 55.319 15.802 28.042 0.004 +ATOM 349 CA LEU A 181 55.250 15.708 23.814 0.000 +ATOM 350 CB LEU A 181 54.800 17.408 23.030 0.005 +ATOM 351 CA THR A 182 57.676 12.853 23.132 0.002 +ATOM 352 CB THR A 182 59.083 12.849 23.093 0.001 +ATOM 353 CA ALA A 183 55.908 10.696 25.707 0.001 +ATOM 354 CB ALA A 183 55.909 10.835 26.431 0.002 +ATOM 355 CA LEU A 184 52.572 11.448 24.090 0.001 +ATOM 356 CB LEU A 184 51.003 12.582 23.857 0.002 +ATOM 357 CA GLU A 185 53.995 10.626 20.661 0.005 +ATOM 358 CB GLU A 185 55.144 11.229 18.818 0.010 +ATOM 359 CA THR A 186 55.080 7.224 22.012 0.001 +ATOM 360 CB THR A 186 56.237 6.924 22.724 0.002 +ATOM 361 CA ALA A 187 51.806 6.747 23.861 0.002 +ATOM 362 CB ALA A 187 51.547 7.225 24.392 0.008 +ATOM 363 CA LEU A 188 49.979 7.385 20.613 0.002 +ATOM 364 CB LEU A 188 49.354 9.217 20.375 0.004 +ATOM 365 CA LYS A 189 51.884 4.566 18.921 0.004 +ATOM 366 CB LYS A 189 54.019 5.467 17.876 0.002 +ATOM 367 CA GLY A 190 50.206 1.938 21.118 0.004 +ATOM 368 CA GLU A 191 46.835 0.633 22.365 0.014 +ATOM 369 CB GLU A 191 46.389 -0.350 20.375 0.006 +ATOM 370 CA ASP A 192 46.649 1.617 26.029 0.009 +ATOM 371 CB ASP A 192 47.404 1.439 27.533 0.010 +ATOM 372 CA LYS A 193 43.925 4.237 26.407 0.007 +ATOM 373 CB LYS A 193 41.512 4.707 26.940 0.024 +ATOM 374 CA ALA A 194 45.005 4.884 29.981 0.001 +ATOM 375 CB ALA A 194 44.986 4.406 30.552 0.005 +ATOM 376 CA ALA A 195 48.602 5.398 28.859 0.010 +ATOM 377 CB ALA A 195 49.008 4.916 28.491 0.006 +ATOM 378 CA ILE A 196 47.453 7.899 26.245 0.007 +ATOM 379 CB ILE A 196 46.933 7.147 24.711 0.005 +ATOM 380 CA GLU A 197 45.199 9.492 28.844 0.057 +ATOM 381 CB GLU A 197 43.191 8.605 29.201 0.009 +ATOM 382 CA ALA A 198 47.994 9.368 31.445 0.034 +ATOM 383 CB ALA A 198 48.572 8.925 31.610 0.022 +ATOM 384 CA LYS A 199 50.434 11.405 29.392 0.007 +ATOM 385 CB LYS A 199 52.227 9.814 28.433 0.032 +ATOM 386 CA MET A 200 47.778 13.708 27.883 0.009 +ATOM 387 CB MET A 200 46.125 13.251 26.609 0.002 +ATOM 388 CA GLN A 201 47.331 14.759 31.515 0.000 +ATOM 389 CB GLN A 201 46.729 13.787 33.444 0.010 +ATOM 390 CA GLU A 202 51.111 15.073 31.805 0.002 +ATOM 391 CB GLU A 202 53.245 14.350 31.706 0.006 +ATOM 392 CA LEU A 203 51.007 17.535 28.923 0.005 +ATOM 393 CB LEU A 203 50.947 17.176 27.018 0.000 +ATOM 394 CA ALA A 204 48.127 19.314 30.593 0.003 +ATOM 395 CB ALA A 204 47.460 18.987 30.710 0.004 +ATOM 396 CA GLN A 205 50.050 19.334 33.850 0.002 +ATOM 397 CB GLN A 205 49.458 17.662 35.180 0.007 +ATOM 398 CA VAL A 206 52.947 21.277 32.324 0.012 +ATOM 399 CB VAL A 206 53.858 20.226 32.055 0.003 +ATOM 400 CA SER A 207 51.540 23.451 29.499 0.005 +ATOM 401 CB SER A 207 51.405 22.692 28.621 0.005 +ATOM 402 CA GLN A 208 50.080 26.099 31.843 0.006 +ATOM 403 CB GLN A 208 49.160 26.507 33.796 0.004 +ATOM 404 CA LYS A 209 52.383 28.881 30.592 0.001 +ATOM 405 CB LYS A 209 53.854 31.005 30.620 0.005 +ATOM 406 CA LEU A 210 52.197 27.857 26.942 0.007 +ATOM 407 CB LEU A 210 52.130 27.104 25.149 0.019 +ATOM 408 CA MET A 211 48.421 28.114 27.023 0.028 +ATOM 409 CB MET A 211 47.847 26.034 26.707 0.004 +ATOM 410 CA GLU A 212 48.747 31.564 28.523 0.005 +ATOM 411 CB GLU A 212 50.060 32.889 29.710 0.006 +ATOM 412 CA ILE A 213 50.982 32.538 25.638 0.008 +ATOM 413 CB ILE A 213 52.709 32.517 25.914 0.002 +ATOM 414 CA ALA A 214 49.032 30.605 22.995 0.011 +ATOM 415 CB ALA A 214 48.965 29.871 22.924 0.010 +ATOM 416 CA GLN A 215 45.837 32.229 24.250 0.003 +ATOM 417 CB GLN A 215 44.451 33.280 25.664 0.001 +TER +ATOM 418 CA ASN B 1 35.712 17.487 12.012 0.004 +ATOM 419 CB ASN B 1 35.712 19.079 12.570 0.003 +ATOM 420 CA ARG B 2 36.538 13.866 11.087 0.007 +ATOM 421 CB ARG B 2 35.613 11.689 12.949 0.003 +ATOM 422 CA LEU B 3 39.865 13.224 9.373 0.016 +ATOM 423 CB LEU B 3 40.999 14.499 10.364 0.034 +ATOM 424 CA LEU B 4 40.213 9.957 7.367 0.025 +ATOM 425 CB LEU B 4 38.514 9.732 8.377 0.023 +ATOM 426 CA LEU B 5 43.712 9.134 6.031 0.004 +ATOM 427 CB LEU B 5 44.555 8.066 7.338 0.001 +ATOM 428 CA THR B 6 46.041 8.850 3.106 0.006 +ATOM 429 CB THR B 6 46.938 9.690 2.572 0.021 +ATOM 430 CA GLY B 7 47.021 5.634 1.355 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.80 ENERGY -2.84513E+01 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.007 +ATOM 2 CB VAL A 1 2.568 0.584 -0.282 0.000 +ATOM 3 CA LEU A 2 3.443 -3.756 0.000 0.025 +ATOM 4 CB LEU A 2 2.803 -5.357 -0.797 0.003 +ATOM 5 CA LEU A 3 7.170 -3.594 0.908 0.021 +ATOM 6 CB LEU A 3 7.885 -4.588 -0.906 0.043 +ATOM 7 CA LEU A 4 10.055 -1.099 0.438 0.004 +ATOM 8 CB LEU A 4 9.698 0.099 1.861 0.007 +ATOM 9 CA ASP A 5 13.520 -1.268 -1.156 0.004 +ATOM 10 CB ASP A 5 13.301 -1.052 -2.831 0.003 +ATOM 11 CA VAL A 6 15.900 -0.804 1.769 0.004 +ATOM 12 CB VAL A 6 15.088 -1.213 2.856 0.002 +ATOM 13 CA THR A 7 19.618 -0.942 2.578 0.005 +ATOM 14 CB THR A 7 20.344 0.237 2.783 0.002 +ATOM 15 CA PRO A 8 20.148 -3.948 4.833 0.005 +ATOM 16 CB PRO A 8 20.645 -4.401 3.673 0.008 +ATOM 17 CA LEU A 9 23.461 -2.692 6.256 0.001 +ATOM 18 CB LEU A 9 24.463 -4.294 6.631 0.001 +ATOM 19 CA SER A 10 25.077 0.676 6.920 0.011 +ATOM 20 CB SER A 10 25.095 0.904 8.075 0.007 +ATOM 21 CA LEU A 11 27.130 2.353 4.138 0.006 +ATOM 22 CB LEU A 11 26.213 1.645 2.520 0.004 +ATOM 23 CA GLY A 12 30.547 3.633 5.031 0.011 +ATOM 24 CA ILE A 13 33.892 5.371 5.068 0.027 +ATOM 25 CB ILE A 13 33.348 6.814 5.917 0.006 +ATOM 26 CA GLU A 14 37.171 4.958 7.021 0.089 +ATOM 27 CB GLU A 14 38.868 3.623 7.239 0.009 +ATOM 28 CA THR A 15 38.839 6.535 10.081 0.014 +ATOM 29 CB THR A 15 38.386 6.933 11.495 0.057 +ATOM 30 CA MET A 16 42.207 7.951 11.353 0.003 +ATOM 31 CB MET A 16 42.660 9.876 12.007 0.009 +ATOM 32 CA GLY A 17 42.882 4.878 13.471 0.012 +ATOM 33 CA GLY A 18 40.290 2.602 11.849 0.004 +ATOM 34 CA VAL A 19 36.604 3.327 12.514 0.009 +ATOM 35 CB VAL A 19 35.966 4.161 13.475 0.016 +ATOM 36 CA MET A 20 33.945 3.186 9.748 0.010 +ATOM 37 CB MET A 20 32.140 2.336 9.048 0.017 +ATOM 38 CA THR A 21 31.838 6.360 10.352 0.023 +ATOM 39 CB THR A 21 30.584 7.107 10.832 0.027 +ATOM 40 CA THR A 22 28.607 5.846 8.414 0.004 +ATOM 41 CB THR A 22 27.578 5.192 9.119 0.014 +ATOM 42 CA LEU A 23 27.056 7.973 5.668 0.015 +ATOM 43 CB LEU A 23 28.565 8.888 4.837 0.003 +ATOM 44 CA ILE A 24 24.072 5.627 5.093 0.013 +ATOM 45 CB ILE A 24 23.564 5.811 3.408 0.003 +ATOM 46 CA ALA A 25 22.230 3.962 7.989 0.005 +ATOM 47 CB ALA A 25 21.860 4.495 8.412 0.025 +ATOM 48 CA LYS A 26 20.570 0.564 8.594 0.007 +ATOM 49 CB LYS A 26 20.444 -1.399 10.160 0.016 +ATOM 50 CA ASN A 27 17.246 -0.117 6.934 0.002 +ATOM 51 CB ASN A 27 17.001 -1.234 8.133 0.012 +ATOM 52 CA THR A 28 17.379 3.201 5.028 0.035 +ATOM 53 CB THR A 28 18.304 4.255 5.164 0.004 +ATOM 54 CA THR A 29 14.947 3.298 2.140 0.008 +ATOM 55 CB THR A 29 13.604 3.670 2.374 0.001 +ATOM 56 CA ILE A 30 16.363 3.610 -1.390 0.004 +ATOM 57 CB ILE A 30 17.488 2.323 -1.872 0.014 +ATOM 58 CA PRO A 31 16.576 6.852 -3.389 0.006 +ATOM 59 CB PRO A 31 15.614 6.533 -4.288 0.007 +ATOM 60 CA THR A 32 19.148 8.352 -0.953 0.011 +ATOM 61 CB THR A 32 19.208 7.517 0.203 0.002 +ATOM 62 CA LYS A 33 21.688 11.164 -1.211 0.005 +ATOM 63 CB LYS A 33 22.474 12.792 -2.939 0.003 +ATOM 64 CA HIS A 34 23.509 11.542 2.092 0.015 +ATOM 65 CB HIS A 34 22.149 10.575 3.345 0.001 +ATOM 66 CA SER A 35 26.482 13.811 2.764 0.026 +ATOM 67 CB SER A 35 26.484 14.378 1.743 0.016 +ATOM 68 CA GLN A 36 29.462 14.409 5.062 0.009 +ATOM 69 CB GLN A 36 29.730 13.662 7.058 0.006 +ATOM 70 CA VAL A 37 32.364 16.841 5.860 0.002 +ATOM 71 CB VAL A 37 32.695 18.215 5.362 0.123 +ATOM 72 CA PHE A 38 35.673 15.105 6.815 0.013 +ATOM 73 CB PHE A 38 34.630 13.372 5.927 0.009 +ATOM 74 CA SER A 39 39.239 16.387 6.395 0.006 +ATOM 75 CB SER A 39 39.688 17.474 6.260 0.004 +ATOM 76 CA THR A 40 42.902 15.475 5.712 0.043 +ATOM 77 CB THR A 40 43.895 16.231 5.126 0.014 +ATOM 78 CA ALA A 41 44.651 14.080 8.764 0.094 +ATOM 79 CB ALA A 41 44.596 13.320 8.642 0.054 +ATOM 80 CA GLU A 42 47.878 16.098 8.510 0.071 +ATOM 81 CB GLU A 42 49.424 14.370 7.456 0.072 +ATOM 82 CA ASP A 43 50.218 18.774 7.148 0.017 +ATOM 83 CB ASP A 43 50.290 19.550 8.642 0.008 +ATOM 84 CA ASN A 44 50.498 18.775 3.359 0.009 +ATOM 85 CB ASN A 44 51.872 19.392 2.580 0.004 +ATOM 86 CA GLN A 45 48.546 15.547 3.110 0.006 +ATOM 87 CB GLN A 45 47.347 13.904 3.908 0.001 +ATOM 88 CA SER A 46 48.772 15.877 -0.708 0.027 +ATOM 89 CB SER A 46 49.291 15.716 -1.758 0.021 +ATOM 90 CA ALA A 47 46.135 13.395 -1.779 0.025 +ATOM 91 CB ALA A 47 46.314 13.351 -2.484 0.056 +ATOM 92 CA VAL A 48 45.196 9.634 -1.608 0.021 +ATOM 93 CB VAL A 48 44.460 10.317 -0.700 0.035 +ATOM 94 CA SER A 49 42.295 7.858 0.231 0.032 +ATOM 95 CB SER A 49 42.877 6.992 0.622 0.021 +ATOM 96 CA ILE A 50 38.916 6.213 0.507 0.037 +ATOM 97 CB ILE A 50 37.890 7.521 -0.239 0.007 +ATOM 98 CA HIS A 51 37.878 2.676 1.396 0.043 +ATOM 99 CB HIS A 51 38.358 1.106 2.574 0.016 +ATOM 100 CA VAL A 52 34.157 1.847 1.113 0.009 +ATOM 101 CB VAL A 52 33.039 2.518 0.347 0.008 +ATOM 102 CA LEU A 53 32.539 -0.365 3.807 0.006 +ATOM 103 CB LEU A 53 33.972 -0.790 5.054 0.002 +ATOM 104 CA GLN A 54 29.100 -1.956 3.918 0.013 +ATOM 105 CB GLN A 54 27.696 -3.439 3.151 0.001 +ATOM 106 CA GLY A 55 28.238 -2.077 7.679 0.005 +ATOM 107 CA GLU A 56 27.671 -2.638 11.460 0.004 +ATOM 108 CB GLU A 56 25.462 -2.266 11.259 0.003 +ATOM 109 CA ARG A 57 31.203 -2.855 12.893 0.007 +ATOM 110 CB ARG A 57 31.977 -5.444 14.248 0.002 +ATOM 111 CA LYS A 58 33.015 0.227 14.239 0.011 +ATOM 112 CB LYS A 58 31.032 0.626 15.928 0.001 +ATOM 113 CA ARG A 59 36.459 -1.323 13.557 0.008 +ATOM 114 CB ARG A 59 38.532 -2.773 15.124 0.002 +ATOM 115 CA ALA A 60 36.555 -0.628 9.826 0.001 +ATOM 116 CB ALA A 60 37.017 -0.162 9.496 0.000 +ATOM 117 CA ALA A 61 38.447 -3.847 9.223 0.002 +ATOM 118 CB ALA A 61 39.084 -3.833 9.588 0.001 +ATOM 119 CA ASP A 62 35.462 -5.753 10.616 0.002 +ATOM 120 CB ASP A 62 35.880 -5.835 12.254 0.003 +ATOM 121 CA ASN A 63 33.115 -4.476 7.915 0.003 +ATOM 122 CB ASN A 63 32.552 -3.171 8.777 0.002 +ATOM 123 CA LYS A 64 32.908 -5.498 4.268 0.003 +ATOM 124 CB LYS A 64 32.190 -6.831 2.190 0.000 +ATOM 125 CA SER A 65 35.144 -3.344 2.095 0.002 +ATOM 126 CB SER A 65 36.205 -3.371 1.685 0.002 +ATOM 127 CA LEU A 66 33.161 -2.620 -1.059 0.001 +ATOM 128 CB LEU A 66 31.303 -2.604 -0.506 0.007 +ATOM 129 CA GLY A 67 36.161 -0.887 -2.681 0.001 +ATOM 130 CA GLN A 68 38.904 1.796 -2.803 0.002 +ATOM 131 CB GLN A 68 40.653 1.806 -1.470 0.001 +ATOM 132 CA PHE A 69 39.232 5.442 -3.943 0.008 +ATOM 133 CB PHE A 69 37.576 6.739 -4.777 0.001 +ATOM 134 CA ASN A 70 41.820 8.214 -4.563 0.000 +ATOM 135 CB ASN A 70 43.189 7.417 -4.004 0.004 +ATOM 136 CA LEU A 71 41.084 11.883 -5.242 0.008 +ATOM 137 CB LEU A 71 40.192 13.518 -4.760 0.002 +ATOM 138 CA ASP A 72 44.353 13.684 -5.571 0.004 +ATOM 139 CB ASP A 72 45.264 13.197 -6.870 0.002 +ATOM 140 CA GLY A 73 45.828 17.176 -5.906 0.006 +ATOM 141 CA ILE A 74 45.089 18.886 -2.588 0.015 +ATOM 142 CB ILE A 74 46.011 18.632 -1.033 0.001 +ATOM 143 CA ASN A 75 46.817 22.279 -2.282 0.006 +ATOM 144 CB ASN A 75 46.224 22.920 -3.696 0.004 +ATOM 145 CA PRO A 76 49.208 22.505 0.657 0.008 +ATOM 146 CB PRO A 76 49.925 23.047 -0.363 0.005 +ATOM 147 CA ALA A 77 47.222 23.269 3.818 0.003 +ATOM 148 CB ALA A 77 46.456 23.222 3.692 0.010 +ATOM 149 CA PRO A 78 47.370 22.511 7.576 0.016 +ATOM 150 CB PRO A 78 47.138 23.898 7.616 0.010 +ATOM 151 CA ARG A 79 45.732 19.461 9.167 0.004 +ATOM 152 CB ARG A 79 45.642 17.820 11.654 0.006 +ATOM 153 CA GLY A 80 41.937 19.550 9.224 0.014 +ATOM 154 CA MET A 81 41.493 22.530 6.885 0.022 +ATOM 155 CB MET A 81 42.379 24.390 7.437 0.011 +ATOM 156 CA PRO A 82 40.593 21.023 3.505 0.036 +ATOM 157 CB PRO A 82 41.936 20.734 3.422 0.014 +ATOM 158 CA GLN A 83 36.891 20.127 3.333 0.009 +ATOM 159 CB GLN A 83 36.263 22.202 3.009 0.007 +ATOM 160 CA ILE A 84 36.485 17.801 0.376 0.013 +ATOM 161 CB ILE A 84 37.723 16.523 0.210 0.003 +ATOM 162 CA GLU A 85 32.865 16.935 -0.307 0.007 +ATOM 163 CB GLU A 85 30.841 17.697 -0.638 0.000 +ATOM 164 CA VAL A 86 30.878 13.670 0.208 0.039 +ATOM 165 CB VAL A 86 31.377 12.491 -0.344 0.038 +ATOM 166 CA THR A 87 27.693 11.968 -1.230 0.019 +ATOM 167 CB THR A 87 27.121 13.037 -2.063 0.046 +ATOM 168 CA PHE A 88 26.824 8.280 -0.748 0.024 +ATOM 169 CB PHE A 88 28.312 7.066 0.398 0.004 +ATOM 170 CA ASP A 89 24.172 8.175 -3.485 0.002 +ATOM 171 CB ASP A 89 23.477 9.026 -4.849 0.002 +ATOM 172 CA ILE A 90 21.954 5.110 -4.065 0.004 +ATOM 173 CB ILE A 90 22.128 3.933 -2.707 0.001 +ATOM 174 CA ASP A 91 19.676 5.373 -7.117 0.001 +ATOM 175 CB ASP A 91 20.428 4.792 -8.458 0.007 +ATOM 176 CA ALA A 92 16.433 3.555 -7.875 0.000 +ATOM 177 CB ALA A 92 15.906 3.790 -8.319 0.006 +ATOM 178 CA ASP A 93 18.283 0.783 -9.662 0.002 +ATOM 179 CB ASP A 93 18.392 1.152 -11.295 0.005 +ATOM 180 CA GLY A 94 20.085 0.050 -6.415 0.001 +ATOM 181 CA ILE A 95 23.374 1.643 -7.585 0.004 +ATOM 182 CB ILE A 95 23.634 1.377 -9.335 0.001 +ATOM 183 CA LEU A 96 25.832 3.055 -5.044 0.004 +ATOM 184 CB LEU A 96 26.670 3.220 -3.289 0.001 +ATOM 185 CA HIS A 97 27.457 6.193 -6.486 0.005 +ATOM 186 CB HIS A 97 26.335 6.180 -8.229 0.016 +ATOM 187 CA VAL A 98 30.376 7.700 -4.540 0.024 +ATOM 188 CB VAL A 98 31.157 7.219 -3.398 0.009 +ATOM 189 CA SER A 99 32.129 11.105 -4.990 0.006 +ATOM 190 CB SER A 99 31.580 11.796 -5.722 0.005 +ATOM 191 CA ALA A 100 34.856 13.670 -4.207 0.005 +ATOM 192 CB ALA A 100 35.401 13.885 -4.656 0.004 +ATOM 193 CA LYS A 101 35.272 17.392 -3.952 0.015 +ATOM 194 CB LYS A 101 33.233 18.247 -5.212 0.009 +ATOM 195 CA ASP A 102 36.126 21.063 -4.602 0.018 +ATOM 196 CB ASP A 102 36.780 22.593 -5.004 0.004 +ATOM 197 CA LYS A 103 35.571 23.633 -1.886 0.019 +ATOM 198 CB LYS A 103 33.711 22.260 -0.691 0.002 +ATOM 199 CA ASN A 104 39.130 24.384 -2.999 0.005 +ATOM 200 CB ASN A 104 40.665 24.784 -2.966 0.005 +ATOM 201 CA SER A 105 40.405 22.980 -6.383 0.017 +ATOM 202 CB SER A 105 41.168 22.281 -6.970 0.008 +ATOM 203 CA GLY A 106 37.498 21.555 -8.406 0.001 +ATOM 204 CA LYS A 107 38.670 17.927 -8.189 0.006 +ATOM 205 CB LYS A 107 41.099 18.169 -8.835 0.002 +ATOM 206 CA GLU A 108 36.078 15.179 -8.527 0.004 +ATOM 207 CB GLU A 108 33.883 14.718 -8.373 0.001 +ATOM 208 CA GLN A 109 36.539 11.411 -7.995 0.019 +ATOM 209 CB GLN A 109 38.549 10.871 -8.916 0.004 +ATOM 210 CA LYS A 110 33.928 8.749 -8.756 0.008 +ATOM 211 CB LYS A 110 31.756 9.717 -9.406 0.001 +ATOM 212 CA ILE A 111 33.413 5.166 -7.599 0.005 +ATOM 213 CB ILE A 111 33.937 4.148 -6.213 0.003 +ATOM 214 CA THR A 112 30.325 3.243 -8.709 0.001 +ATOM 215 CB THR A 112 29.622 3.647 -9.851 0.003 +ATOM 216 CA ILE A 113 29.135 -0.077 -7.236 0.000 +ATOM 217 CB ILE A 113 29.865 0.140 -5.601 0.002 +ATOM 218 CA LYS A 114 26.589 -2.504 -8.647 0.003 +ATOM 219 CB LYS A 114 27.731 -4.333 -9.969 0.011 +ATOM 220 CA ALA A 115 23.630 -3.234 -6.350 0.002 +ATOM 221 CB ALA A 115 23.012 -3.051 -6.717 0.003 +ATOM 222 CA SER A 116 24.599 -6.876 -6.295 0.002 +ATOM 223 CB SER A 116 24.959 -7.376 -7.255 0.001 +ATOM 224 CA SER A 117 27.882 -6.022 -4.592 0.000 +ATOM 225 CB SER A 117 28.594 -5.374 -5.234 0.002 +ATOM 226 CA GLY A 118 28.307 -6.170 -0.812 0.001 +ATOM 227 CA LEU A 119 27.322 -8.946 1.584 0.037 +ATOM 228 CB LEU A 119 28.184 -8.702 3.319 0.002 +ATOM 229 CA ASN A 120 25.035 -11.792 0.654 0.077 +ATOM 230 CB ASN A 120 25.390 -13.327 0.961 0.009 +ATOM 231 CA GLU A 121 22.074 -11.756 3.092 0.105 +ATOM 232 CB GLU A 121 20.014 -12.907 2.113 0.101 +ATOM 233 CA ASP A 122 23.378 -14.743 5.072 0.009 +ATOM 234 CB ASP A 122 22.814 -16.281 4.713 0.018 +ATOM 235 CA GLU A 123 26.446 -12.620 5.518 0.103 +ATOM 236 CB GLU A 123 27.683 -12.932 3.700 0.016 +ATOM 237 CA ILE A 124 24.410 -9.478 6.090 0.092 +ATOM 238 CB ILE A 124 23.006 -9.189 5.086 0.028 +ATOM 239 CA GLN A 125 22.809 -11.257 9.097 0.047 +ATOM 240 CB GLN A 125 21.409 -13.220 8.907 0.081 +ATOM 241 CA LYS A 126 26.201 -12.393 10.278 0.052 +ATOM 242 CB LYS A 126 28.440 -13.384 10.180 0.007 +ATOM 243 CA MET A 127 26.739 -8.667 10.045 0.037 +ATOM 244 CB MET A 127 29.019 -8.936 9.985 0.031 +ATOM 245 CA VAL A 128 24.087 -8.028 12.763 0.027 +ATOM 246 CB VAL A 128 22.754 -7.827 12.400 0.021 +ATOM 247 CA ARG A 129 24.838 -11.338 14.463 0.009 +ATOM 248 CB ARG A 129 24.019 -13.901 13.135 0.018 +ATOM 249 CA ASP A 130 28.404 -10.382 15.237 0.063 +ATOM 250 CB ASP A 130 29.412 -11.385 14.347 0.001 +ATOM 251 CA ALA A 131 27.880 -6.605 15.474 0.083 +ATOM 252 CB ALA A 131 27.434 -6.150 15.085 0.105 +ATOM 253 CA GLU A 132 25.992 -6.995 18.821 0.124 +ATOM 254 CB GLU A 132 23.722 -7.968 18.509 0.112 +ATOM 255 CA ALA A 133 28.212 -9.905 19.910 0.035 +ATOM 256 CB ALA A 133 28.148 -10.538 19.513 0.014 +ATOM 257 CA ASN A 134 31.008 -7.417 19.988 0.060 +ATOM 258 CB ASN A 134 31.723 -8.434 18.991 0.004 +ATOM 259 CA ALA A 135 28.762 -4.417 20.699 0.078 +ATOM 260 CB ALA A 135 28.092 -4.399 21.029 0.043 +ATOM 261 CA GLU A 136 30.819 -3.252 23.793 0.071 +ATOM 262 CB GLU A 136 31.137 -5.005 25.512 0.085 +ATOM 263 CA ALA A 137 34.056 -4.271 22.102 0.002 +ATOM 264 CB ALA A 137 34.244 -4.955 21.857 0.047 +ATOM 265 CA ASP A 138 33.096 -1.687 19.556 0.003 +ATOM 266 CB ASP A 138 32.474 -2.687 18.266 0.002 +ATOM 267 CA ARG A 139 32.230 0.608 22.469 0.015 +ATOM 268 CB ARG A 139 30.326 1.820 24.443 0.005 +ATOM 269 CA LYS A 140 35.815 0.140 23.703 0.015 +ATOM 270 CB LYS A 140 36.107 -0.980 26.018 0.003 +ATOM 271 CA PHE A 141 37.530 0.065 20.244 0.070 +ATOM 272 CB PHE A 141 37.998 0.634 18.034 0.010 +ATOM 273 CA GLU A 142 36.203 3.578 19.480 0.085 +ATOM 274 CB GLU A 142 33.758 4.010 19.765 0.106 +ATOM 275 CA GLU A 143 36.601 4.574 23.083 0.013 +ATOM 276 CB GLU A 143 36.149 4.129 25.206 0.007 +ATOM 277 CA LEU A 144 40.332 4.437 22.467 0.012 +ATOM 278 CB LEU A 144 41.670 3.007 22.108 0.011 +ATOM 279 CA VAL A 145 39.899 5.982 19.006 0.007 +ATOM 280 CB VAL A 145 39.803 5.394 17.701 0.006 +ATOM 281 CA GLN A 146 38.456 9.224 20.345 0.049 +ATOM 282 CB GLN A 146 36.689 10.303 21.181 0.001 +ATOM 283 CA THR A 147 40.673 9.138 23.404 0.061 +ATOM 284 CB THR A 147 41.439 8.412 24.275 0.018 +ATOM 285 CA ARG A 148 43.960 9.287 21.474 0.095 +ATOM 286 CB ARG A 148 44.287 7.296 19.028 0.077 +ATOM 287 CA ASN A 149 42.466 11.032 18.476 0.011 +ATOM 288 CB ASN A 149 41.702 10.400 17.063 0.001 +ATOM 289 CA GLN A 150 42.066 13.898 20.945 0.003 +ATOM 290 CB GLN A 150 40.359 13.549 22.286 0.006 +ATOM 291 CA GLY A 151 45.722 13.558 21.838 0.002 +ATOM 292 CA ASP A 152 46.766 13.701 18.187 0.001 +ATOM 293 CB ASP A 152 46.948 13.199 16.574 0.002 +ATOM 294 CA HIS A 153 45.115 17.112 18.239 0.001 +ATOM 295 CB HIS A 153 43.831 18.752 18.598 0.006 +ATOM 296 CA LEU A 154 46.946 17.822 21.479 0.005 +ATOM 297 CB LEU A 154 46.733 17.676 23.407 0.004 +ATOM 298 CA LEU A 155 50.234 16.723 19.904 0.001 +ATOM 299 CB LEU A 155 51.531 15.319 19.480 0.003 +ATOM 300 CA HIS A 156 49.682 18.664 16.660 0.002 +ATOM 301 CB HIS A 156 49.259 18.771 14.605 0.007 +ATOM 302 CA SER A 157 48.294 21.709 18.401 0.006 +ATOM 303 CB SER A 157 47.204 21.816 18.673 0.012 +ATOM 304 CA THR A 158 51.084 21.713 20.998 0.020 +ATOM 305 CB THR A 158 51.505 22.162 22.315 0.015 +ATOM 306 CA ARG A 159 53.845 20.738 18.553 0.101 +ATOM 307 CB ARG A 159 54.984 18.108 18.227 0.000 +ATOM 308 CA LYS A 160 53.917 24.131 16.764 0.164 +ATOM 309 CB LYS A 160 51.159 24.703 16.021 0.086 +ATOM 310 CA GLN A 161 52.040 25.998 19.407 0.102 +ATOM 311 CB GLN A 161 50.001 25.890 20.441 0.029 +ATOM 312 CA VAL A 162 55.197 26.095 21.528 0.119 +ATOM 313 CB VAL A 162 56.039 24.979 21.627 0.066 +ATOM 314 CA GLU A 163 57.258 26.796 18.367 0.143 +ATOM 315 CB GLU A 163 57.010 26.531 15.957 0.186 +ATOM 316 CA GLU A 164 55.461 30.131 17.682 0.014 +ATOM 317 CB GLU A 164 53.108 30.403 17.194 0.142 +ATOM 318 CA ALA A 165 55.821 31.007 21.339 0.018 +ATOM 319 CB ALA A 165 55.641 30.582 21.896 0.058 +ATOM 320 CA GLY A 166 59.513 30.691 20.476 0.002 +ATOM 321 CA ASP A 167 61.367 33.029 22.809 0.001 +ATOM 322 CB ASP A 167 62.819 33.476 21.988 0.001 +ATOM 323 CA LYS A 168 58.069 33.799 24.491 0.003 +ATOM 324 CB LYS A 168 56.277 35.012 23.176 0.002 +ATOM 325 CA LEU A 169 58.283 30.431 26.236 0.002 +ATOM 326 CB LEU A 169 57.639 28.587 25.830 0.008 +ATOM 327 CA PRO A 170 60.330 29.752 29.384 0.004 +ATOM 328 CB PRO A 170 59.294 30.358 29.974 0.001 +ATOM 329 CA ALA A 171 63.155 27.226 29.011 0.001 +ATOM 330 CB ALA A 171 63.866 27.351 29.184 0.013 +ATOM 331 CA ASP A 172 61.929 25.409 32.078 0.003 +ATOM 332 CB ASP A 172 62.554 26.009 33.520 0.004 +ATOM 333 CA ASP A 173 58.482 25.245 30.488 0.000 +ATOM 334 CB ASP A 173 57.683 26.603 31.215 0.002 +ATOM 335 CA LYS A 174 59.918 24.345 27.082 0.001 +ATOM 336 CB LYS A 174 60.918 24.544 24.752 0.004 +ATOM 337 CA THR A 175 61.776 21.337 28.478 0.004 +ATOM 338 CB THR A 175 62.962 21.426 29.189 0.001 +ATOM 339 CA ALA A 176 58.832 19.810 30.319 0.002 +ATOM 340 CB ALA A 176 58.537 20.101 30.940 0.012 +ATOM 341 CA ILE A 177 56.581 20.028 27.271 0.002 +ATOM 342 CB ILE A 177 56.057 21.576 28.073 0.012 +ATOM 343 CA GLU A 178 59.266 18.738 24.898 0.004 +ATOM 344 CB GLU A 178 60.109 20.139 23.390 0.011 +ATOM 345 CA SER A 179 59.518 15.718 27.138 0.001 +ATOM 346 CB SER A 179 60.207 15.837 28.025 0.002 +ATOM 347 CA ALA A 180 55.742 15.414 27.555 0.005 +ATOM 348 CB ALA A 180 55.340 15.825 28.042 0.006 +ATOM 349 CA LEU A 181 55.268 15.727 23.818 0.000 +ATOM 350 CB LEU A 181 54.815 17.425 23.031 0.004 +ATOM 351 CA THR A 182 57.687 12.881 23.132 0.001 +ATOM 352 CB THR A 182 59.095 12.873 23.095 0.001 +ATOM 353 CA ALA A 183 55.921 10.720 25.711 0.002 +ATOM 354 CB ALA A 183 55.927 10.859 26.435 0.002 +ATOM 355 CA LEU A 184 52.588 11.471 24.083 0.000 +ATOM 356 CB LEU A 184 51.015 12.606 23.856 0.002 +ATOM 357 CA GLU A 185 54.010 10.650 20.669 0.005 +ATOM 358 CB GLU A 185 55.160 11.253 18.831 0.010 +ATOM 359 CA THR A 186 55.101 7.249 22.021 0.003 +ATOM 360 CB THR A 186 56.254 6.947 22.730 0.001 +ATOM 361 CA ALA A 187 51.816 6.774 23.864 0.002 +ATOM 362 CB ALA A 187 51.568 7.254 24.395 0.007 +ATOM 363 CA LEU A 188 50.000 7.411 20.611 0.002 +ATOM 364 CB LEU A 188 49.373 9.242 20.373 0.004 +ATOM 365 CA LYS A 189 51.900 4.590 18.931 0.003 +ATOM 366 CB LYS A 189 54.033 5.493 17.882 0.002 +ATOM 367 CA GLY A 190 50.222 1.970 21.120 0.003 +ATOM 368 CA GLU A 191 46.847 0.659 22.374 0.011 +ATOM 369 CB GLU A 191 46.401 -0.331 20.373 0.005 +ATOM 370 CA ASP A 192 46.654 1.656 26.033 0.007 +ATOM 371 CB ASP A 192 47.415 1.472 27.538 0.009 +ATOM 372 CA LYS A 193 43.934 4.254 26.410 0.004 +ATOM 373 CB LYS A 193 41.540 4.729 26.936 0.020 +ATOM 374 CA ALA A 194 45.016 4.905 29.978 0.001 +ATOM 375 CB ALA A 194 44.995 4.430 30.552 0.004 +ATOM 376 CA ALA A 195 48.623 5.429 28.869 0.008 +ATOM 377 CB ALA A 195 49.020 4.933 28.496 0.005 +ATOM 378 CA ILE A 196 47.463 7.924 26.259 0.005 +ATOM 379 CB ILE A 196 46.944 7.174 24.719 0.005 +ATOM 380 CA GLU A 197 45.207 9.512 28.846 0.041 +ATOM 381 CB GLU A 197 43.215 8.632 29.204 0.008 +ATOM 382 CA ALA A 198 47.982 9.371 31.465 0.030 +ATOM 383 CB ALA A 198 48.577 8.939 31.619 0.022 +ATOM 384 CA LYS A 199 50.441 11.445 29.387 0.004 +ATOM 385 CB LYS A 199 52.252 9.835 28.422 0.028 +ATOM 386 CA MET A 200 47.805 13.729 27.901 0.009 +ATOM 387 CB MET A 200 46.143 13.270 26.613 0.002 +ATOM 388 CA GLN A 201 47.351 14.783 31.511 0.000 +ATOM 389 CB GLN A 201 46.748 13.810 33.437 0.010 +ATOM 390 CA GLU A 202 51.119 15.096 31.813 0.002 +ATOM 391 CB GLU A 202 53.253 14.377 31.709 0.006 +ATOM 392 CA LEU A 203 51.022 17.555 28.923 0.003 +ATOM 393 CB LEU A 203 50.961 17.199 27.019 0.000 +ATOM 394 CA ALA A 204 48.137 19.337 30.610 0.002 +ATOM 395 CB ALA A 204 47.478 19.009 30.716 0.003 +ATOM 396 CA GLN A 205 50.068 19.355 33.848 0.001 +ATOM 397 CB GLN A 205 49.474 17.690 35.176 0.005 +ATOM 398 CA VAL A 206 52.951 21.299 32.331 0.010 +ATOM 399 CB VAL A 206 53.867 20.248 32.056 0.005 +ATOM 400 CA SER A 207 51.553 23.492 29.504 0.003 +ATOM 401 CB SER A 207 51.413 22.715 28.624 0.004 +ATOM 402 CA GLN A 208 50.089 26.113 31.836 0.004 +ATOM 403 CB GLN A 208 49.175 26.527 33.795 0.003 +ATOM 404 CA LYS A 209 52.394 28.905 30.604 0.001 +ATOM 405 CB LYS A 209 53.868 31.032 30.627 0.004 +ATOM 406 CA LEU A 210 52.218 27.877 26.942 0.003 +ATOM 407 CB LEU A 210 52.156 27.120 25.149 0.017 +ATOM 408 CA MET A 211 48.431 28.154 27.031 0.016 +ATOM 409 CB MET A 211 47.858 26.053 26.709 0.003 +ATOM 410 CA GLU A 212 48.768 31.597 28.532 0.002 +ATOM 411 CB GLU A 212 50.072 32.908 29.708 0.003 +ATOM 412 CA ILE A 213 51.002 32.552 25.635 0.007 +ATOM 413 CB ILE A 213 52.721 32.543 25.914 0.001 +ATOM 414 CA ALA A 214 49.035 30.622 23.008 0.012 +ATOM 415 CB ALA A 214 48.977 29.893 22.937 0.013 +ATOM 416 CA GLN A 215 45.851 32.252 24.259 0.003 +ATOM 417 CB GLN A 215 44.464 33.304 25.664 0.001 +TER +ATOM 418 CA ASN B 1 35.730 17.506 12.016 0.003 +ATOM 419 CB ASN B 1 35.724 19.104 12.576 0.002 +ATOM 420 CA ARG B 2 36.544 13.895 11.099 0.006 +ATOM 421 CB ARG B 2 35.625 11.716 12.951 0.003 +ATOM 422 CA LEU B 3 39.878 13.247 9.377 0.014 +ATOM 423 CB LEU B 3 41.025 14.533 10.373 0.026 +ATOM 424 CA LEU B 4 40.243 9.990 7.351 0.010 +ATOM 425 CB LEU B 4 38.518 9.759 8.370 0.025 +ATOM 426 CA LEU B 5 43.733 9.148 6.040 0.001 +ATOM 427 CB LEU B 5 44.570 8.085 7.343 0.003 +ATOM 428 CA THR B 6 46.057 8.879 3.109 0.003 +ATOM 429 CB THR B 6 46.945 9.707 2.583 0.010 +ATOM 430 CA GLY B 7 47.038 5.662 1.365 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 4.90 ENERGY 1.23216E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.583 0.602 -0.275 0.000 +ATOM 3 CA LEU A 2 3.461 -3.724 0.000 0.009 +ATOM 4 CB LEU A 2 2.821 -5.335 -0.799 0.003 +ATOM 5 CA LEU A 3 7.190 -3.577 0.918 0.001 +ATOM 6 CB LEU A 3 7.909 -4.579 -0.918 0.016 +ATOM 7 CA LEU A 4 10.065 -1.075 0.442 0.005 +ATOM 8 CB LEU A 4 9.714 0.111 1.859 0.004 +ATOM 9 CA ASP A 5 13.528 -1.250 -1.153 0.003 +ATOM 10 CB ASP A 5 13.314 -1.030 -2.823 0.003 +ATOM 11 CA VAL A 6 15.917 -0.793 1.764 0.005 +ATOM 12 CB VAL A 6 15.108 -1.203 2.860 0.002 +ATOM 13 CA THR A 7 19.635 -0.928 2.577 0.005 +ATOM 14 CB THR A 7 20.363 0.249 2.792 0.001 +ATOM 15 CA PRO A 8 20.165 -3.943 4.820 0.003 +ATOM 16 CB PRO A 8 20.656 -4.398 3.673 0.008 +ATOM 17 CA LEU A 9 23.478 -2.682 6.252 0.003 +ATOM 18 CB LEU A 9 24.480 -4.290 6.628 0.000 +ATOM 19 CA SER A 10 25.094 0.677 6.926 0.008 +ATOM 20 CB SER A 10 25.114 0.904 8.090 0.004 +ATOM 21 CA LEU A 11 27.161 2.358 4.145 0.001 +ATOM 22 CB LEU A 11 26.232 1.655 2.529 0.002 +ATOM 23 CA GLY A 12 30.555 3.641 5.054 0.011 +ATOM 24 CA ILE A 13 33.907 5.373 5.097 0.020 +ATOM 25 CB ILE A 13 33.361 6.818 5.947 0.007 +ATOM 26 CA GLU A 14 37.198 4.937 7.019 0.040 +ATOM 27 CB GLU A 14 38.876 3.627 7.249 0.007 +ATOM 28 CA THR A 15 38.844 6.516 10.086 0.003 +ATOM 29 CB THR A 15 38.399 6.933 11.535 0.032 +ATOM 30 CA MET A 16 42.238 7.954 11.376 0.003 +ATOM 31 CB MET A 16 42.683 9.870 12.035 0.006 +ATOM 32 CA GLY A 17 42.886 4.846 13.493 0.010 +ATOM 33 CA GLY A 18 40.304 2.597 11.868 0.003 +ATOM 34 CA VAL A 19 36.616 3.321 12.520 0.006 +ATOM 35 CB VAL A 19 35.973 4.146 13.500 0.018 +ATOM 36 CA MET A 20 33.947 3.174 9.764 0.005 +ATOM 37 CB MET A 20 32.162 2.332 9.070 0.014 +ATOM 38 CA THR A 21 31.870 6.356 10.354 0.012 +ATOM 39 CB THR A 21 30.587 7.103 10.854 0.007 +ATOM 40 CA THR A 22 28.624 5.850 8.436 0.002 +ATOM 41 CB THR A 22 27.605 5.188 9.140 0.013 +ATOM 42 CA LEU A 23 27.076 7.970 5.698 0.014 +ATOM 43 CB LEU A 23 28.585 8.896 4.864 0.002 +ATOM 44 CA ILE A 24 24.092 5.626 5.123 0.011 +ATOM 45 CB ILE A 24 23.583 5.816 3.427 0.003 +ATOM 46 CA ALA A 25 22.236 3.947 7.996 0.004 +ATOM 47 CB ALA A 25 21.871 4.479 8.420 0.031 +ATOM 48 CA LYS A 26 20.589 0.565 8.616 0.009 +ATOM 49 CB LYS A 26 20.464 -1.394 10.162 0.014 +ATOM 50 CA ASN A 27 17.252 -0.103 6.932 0.002 +ATOM 51 CB ASN A 27 17.014 -1.228 8.128 0.010 +ATOM 52 CA THR A 28 17.397 3.196 5.055 0.026 +ATOM 53 CB THR A 28 18.320 4.256 5.185 0.006 +ATOM 54 CA THR A 29 14.950 3.316 2.173 0.008 +ATOM 55 CB THR A 29 13.620 3.684 2.391 0.000 +ATOM 56 CA ILE A 30 16.389 3.643 -1.401 0.001 +ATOM 57 CB ILE A 30 17.507 2.343 -1.871 0.011 +ATOM 58 CA PRO A 31 16.581 6.870 -3.351 0.005 +ATOM 59 CB PRO A 31 15.621 6.561 -4.267 0.005 +ATOM 60 CA THR A 32 19.176 8.386 -0.930 0.003 +ATOM 61 CB THR A 32 19.228 7.534 0.224 0.003 +ATOM 62 CA LYS A 33 21.701 11.184 -1.177 0.004 +ATOM 63 CB LYS A 33 22.488 12.814 -2.900 0.001 +ATOM 64 CA HIS A 34 23.516 11.549 2.127 0.010 +ATOM 65 CB HIS A 34 22.167 10.587 3.375 0.001 +ATOM 66 CA SER A 35 26.486 13.817 2.800 0.013 +ATOM 67 CB SER A 35 26.497 14.394 1.771 0.011 +ATOM 68 CA GLN A 36 29.475 14.397 5.107 0.002 +ATOM 69 CB GLN A 36 29.741 13.658 7.096 0.005 +ATOM 70 CA VAL A 37 32.377 16.856 5.911 0.004 +ATOM 71 CB VAL A 37 32.718 18.251 5.408 0.080 +ATOM 72 CA PHE A 38 35.686 15.100 6.841 0.006 +ATOM 73 CB PHE A 38 34.653 13.372 5.963 0.008 +ATOM 74 CA SER A 39 39.254 16.381 6.444 0.006 +ATOM 75 CB SER A 39 39.705 17.481 6.310 0.002 +ATOM 76 CA THR A 40 42.908 15.477 5.744 0.047 +ATOM 77 CB THR A 40 43.901 16.239 5.163 0.016 +ATOM 78 CA ALA A 41 44.634 14.073 8.815 0.031 +ATOM 79 CB ALA A 41 44.598 13.302 8.680 0.033 +ATOM 80 CA GLU A 42 47.888 16.115 8.566 0.036 +ATOM 81 CB GLU A 42 49.453 14.355 7.486 0.036 +ATOM 82 CA ASP A 43 50.256 18.796 7.194 0.019 +ATOM 83 CB ASP A 43 50.312 19.547 8.689 0.005 +ATOM 84 CA ASN A 44 50.508 18.782 3.419 0.003 +ATOM 85 CB ASN A 44 51.890 19.408 2.636 0.005 +ATOM 86 CA GLN A 45 48.555 15.558 3.152 0.008 +ATOM 87 CB GLN A 45 47.362 13.911 3.943 0.002 +ATOM 88 CA SER A 46 48.806 15.906 -0.660 0.009 +ATOM 89 CB SER A 46 49.317 15.741 -1.722 0.014 +ATOM 90 CA ALA A 47 46.139 13.432 -1.751 0.018 +ATOM 91 CB ALA A 47 46.313 13.386 -2.459 0.057 +ATOM 92 CA VAL A 48 45.205 9.664 -1.568 0.008 +ATOM 93 CB VAL A 48 44.486 10.326 -0.676 0.016 +ATOM 94 CA SER A 49 42.306 7.862 0.264 0.019 +ATOM 95 CB SER A 49 42.897 6.998 0.655 0.027 +ATOM 96 CA ILE A 50 38.913 6.224 0.516 0.025 +ATOM 97 CB ILE A 50 37.897 7.541 -0.218 0.007 +ATOM 98 CA HIS A 51 37.902 2.665 1.428 0.019 +ATOM 99 CB HIS A 51 38.375 1.127 2.576 0.009 +ATOM 100 CA VAL A 52 34.185 1.873 1.126 0.009 +ATOM 101 CB VAL A 52 33.049 2.533 0.354 0.003 +ATOM 102 CA LEU A 53 32.549 -0.351 3.816 0.003 +ATOM 103 CB LEU A 53 33.984 -0.783 5.060 0.001 +ATOM 104 CA GLN A 54 29.109 -1.952 3.919 0.006 +ATOM 105 CB GLN A 54 27.712 -3.429 3.152 0.002 +ATOM 106 CA GLY A 55 28.265 -2.083 7.666 0.008 +ATOM 107 CA GLU A 56 27.689 -2.641 11.466 0.002 +ATOM 108 CB GLU A 56 25.478 -2.272 11.263 0.002 +ATOM 109 CA ARG A 57 31.220 -2.873 12.895 0.004 +ATOM 110 CB ARG A 57 31.992 -5.455 14.241 0.002 +ATOM 111 CA LYS A 58 33.033 0.207 14.233 0.005 +ATOM 112 CB LYS A 58 31.047 0.603 15.936 0.002 +ATOM 113 CA ARG A 59 36.482 -1.338 13.559 0.004 +ATOM 114 CB ARG A 59 38.545 -2.791 15.120 0.001 +ATOM 115 CA ALA A 60 36.576 -0.638 9.834 0.002 +ATOM 116 CB ALA A 60 37.031 -0.166 9.500 0.001 +ATOM 117 CA ALA A 61 38.458 -3.850 9.222 0.003 +ATOM 118 CB ALA A 61 39.101 -3.839 9.583 0.001 +ATOM 119 CA ASP A 62 35.474 -5.767 10.606 0.002 +ATOM 120 CB ASP A 62 35.893 -5.845 12.242 0.002 +ATOM 121 CA ASN A 63 33.132 -4.476 7.916 0.002 +ATOM 122 CB ASN A 63 32.567 -3.177 8.779 0.002 +ATOM 123 CA LYS A 64 32.925 -5.498 4.261 0.003 +ATOM 124 CB LYS A 64 32.206 -6.818 2.179 0.000 +ATOM 125 CA SER A 65 35.164 -3.330 2.100 0.002 +ATOM 126 CB SER A 65 36.224 -3.357 1.679 0.002 +ATOM 127 CA LEU A 66 33.177 -2.603 -1.058 0.001 +ATOM 128 CB LEU A 66 31.313 -2.587 -0.501 0.005 +ATOM 129 CA GLY A 67 36.178 -0.857 -2.683 0.002 +ATOM 130 CA GLN A 68 38.915 1.819 -2.792 0.002 +ATOM 131 CB GLN A 68 40.668 1.831 -1.459 0.002 +ATOM 132 CA PHE A 69 39.243 5.469 -3.927 0.004 +ATOM 133 CB PHE A 69 37.593 6.769 -4.757 0.001 +ATOM 134 CA ASN A 70 41.832 8.254 -4.542 0.002 +ATOM 135 CB ASN A 70 43.203 7.440 -3.986 0.007 +ATOM 136 CA LEU A 71 41.099 11.902 -5.206 0.005 +ATOM 137 CB LEU A 71 40.209 13.546 -4.720 0.001 +ATOM 138 CA ASP A 72 44.375 13.713 -5.540 0.004 +ATOM 139 CB ASP A 72 45.279 13.231 -6.830 0.000 +ATOM 140 CA GLY A 73 45.847 17.209 -5.846 0.003 +ATOM 141 CA ILE A 74 45.100 18.903 -2.562 0.008 +ATOM 142 CB ILE A 74 46.025 18.651 -0.982 0.001 +ATOM 143 CA ASN A 75 46.845 22.317 -2.218 0.003 +ATOM 144 CB ASN A 75 46.242 22.942 -3.633 0.003 +ATOM 145 CA PRO A 76 49.212 22.519 0.712 0.007 +ATOM 146 CB PRO A 76 49.941 23.063 -0.309 0.004 +ATOM 147 CA ALA A 77 47.233 23.278 3.874 0.002 +ATOM 148 CB ALA A 77 46.474 23.222 3.758 0.014 +ATOM 149 CA PRO A 78 47.387 22.501 7.637 0.005 +ATOM 150 CB PRO A 78 47.151 23.905 7.678 0.005 +ATOM 151 CA ARG A 79 45.751 19.452 9.227 0.003 +ATOM 152 CB ARG A 79 45.655 17.817 11.698 0.005 +ATOM 153 CA GLY A 80 41.942 19.544 9.274 0.011 +ATOM 154 CA MET A 81 41.515 22.539 6.968 0.015 +ATOM 155 CB MET A 81 42.400 24.395 7.507 0.009 +ATOM 156 CA PRO A 82 40.575 21.028 3.541 0.022 +ATOM 157 CB PRO A 82 41.957 20.738 3.470 0.009 +ATOM 158 CA GLN A 83 36.909 20.153 3.395 0.009 +ATOM 159 CB GLN A 83 36.280 22.218 3.074 0.007 +ATOM 160 CA ILE A 84 36.502 17.807 0.432 0.014 +ATOM 161 CB ILE A 84 37.739 16.536 0.257 0.003 +ATOM 162 CA GLU A 85 32.861 16.960 -0.254 0.002 +ATOM 163 CB GLU A 85 30.855 17.718 -0.589 0.001 +ATOM 164 CA VAL A 86 30.921 13.691 0.242 0.040 +ATOM 165 CB VAL A 86 31.411 12.506 -0.310 0.035 +ATOM 166 CA THR A 87 27.719 11.995 -1.191 0.008 +ATOM 167 CB THR A 87 27.132 13.073 -2.039 0.025 +ATOM 168 CA PHE A 88 26.838 8.275 -0.722 0.013 +ATOM 169 CB PHE A 88 28.323 7.082 0.416 0.003 +ATOM 170 CA ASP A 89 24.197 8.204 -3.451 0.001 +ATOM 171 CB ASP A 89 23.491 9.059 -4.823 0.001 +ATOM 172 CA ILE A 90 21.962 5.129 -4.053 0.002 +ATOM 173 CB ILE A 90 22.142 3.956 -2.694 0.000 +ATOM 174 CA ASP A 91 19.690 5.412 -7.096 0.001 +ATOM 175 CB ASP A 91 20.443 4.833 -8.435 0.004 +ATOM 176 CA ALA A 92 16.453 3.589 -7.865 0.000 +ATOM 177 CB ALA A 92 15.922 3.831 -8.312 0.007 +ATOM 178 CA ASP A 93 18.297 0.825 -9.652 0.002 +ATOM 179 CB ASP A 93 18.406 1.196 -11.281 0.003 +ATOM 180 CA GLY A 94 20.106 0.084 -6.418 0.001 +ATOM 181 CA ILE A 95 23.380 1.677 -7.570 0.004 +ATOM 182 CB ILE A 95 23.647 1.417 -9.324 0.001 +ATOM 183 CA LEU A 96 25.844 3.085 -5.034 0.003 +ATOM 184 CB LEU A 96 26.687 3.247 -3.279 0.001 +ATOM 185 CA HIS A 97 27.484 6.235 -6.462 0.000 +ATOM 186 CB HIS A 97 26.360 6.219 -8.203 0.011 +ATOM 187 CA VAL A 98 30.373 7.716 -4.524 0.012 +ATOM 188 CB VAL A 98 31.173 7.237 -3.374 0.004 +ATOM 189 CA SER A 99 32.140 11.135 -4.961 0.008 +ATOM 190 CB SER A 99 31.593 11.834 -5.687 0.005 +ATOM 191 CA ALA A 100 34.881 13.692 -4.177 0.005 +ATOM 192 CB ALA A 100 35.421 13.910 -4.617 0.006 +ATOM 193 CA LYS A 101 35.274 17.413 -3.889 0.013 +ATOM 194 CB LYS A 101 33.244 18.275 -5.155 0.008 +ATOM 195 CA ASP A 102 36.132 21.091 -4.556 0.008 +ATOM 196 CB ASP A 102 36.790 22.618 -4.946 0.006 +ATOM 197 CA LYS A 103 35.601 23.661 -1.836 0.008 +ATOM 198 CB LYS A 103 33.723 22.278 -0.633 0.001 +ATOM 199 CA ASN A 104 39.145 24.416 -2.914 0.003 +ATOM 200 CB ASN A 104 40.678 24.808 -2.898 0.001 +ATOM 201 CA SER A 105 40.426 23.011 -6.336 0.008 +ATOM 202 CB SER A 105 41.188 22.319 -6.916 0.004 +ATOM 203 CA GLY A 106 37.514 21.593 -8.358 0.001 +ATOM 204 CA LYS A 107 38.684 17.964 -8.137 0.005 +ATOM 205 CB LYS A 107 41.112 18.204 -8.785 0.001 +ATOM 206 CA GLU A 108 36.098 15.221 -8.503 0.004 +ATOM 207 CB GLU A 108 33.898 14.756 -8.335 0.000 +ATOM 208 CA GLN A 109 36.544 11.451 -7.951 0.009 +ATOM 209 CB GLN A 109 38.569 10.908 -8.886 0.002 +ATOM 210 CA LYS A 110 33.932 8.782 -8.736 0.004 +ATOM 211 CB LYS A 110 31.770 9.756 -9.380 0.001 +ATOM 212 CA ILE A 111 33.430 5.202 -7.585 0.001 +ATOM 213 CB ILE A 111 33.950 4.185 -6.196 0.003 +ATOM 214 CA THR A 112 30.345 3.290 -8.694 0.001 +ATOM 215 CB THR A 112 29.638 3.693 -9.838 0.002 +ATOM 216 CA ILE A 113 29.146 -0.045 -7.233 0.001 +ATOM 217 CB ILE A 113 29.879 0.168 -5.598 0.002 +ATOM 218 CA LYS A 114 26.605 -2.460 -8.646 0.002 +ATOM 219 CB LYS A 114 27.740 -4.285 -9.968 0.010 +ATOM 220 CA ALA A 115 23.651 -3.208 -6.360 0.003 +ATOM 221 CB ALA A 115 23.033 -3.016 -6.718 0.004 +ATOM 222 CA SER A 116 24.612 -6.839 -6.306 0.001 +ATOM 223 CB SER A 116 24.973 -7.343 -7.269 0.001 +ATOM 224 CA SER A 117 27.893 -5.994 -4.603 0.000 +ATOM 225 CB SER A 117 28.612 -5.343 -5.243 0.001 +ATOM 226 CA GLY A 118 28.323 -6.148 -0.820 0.001 +ATOM 227 CA LEU A 119 27.338 -8.935 1.573 0.023 +ATOM 228 CB LEU A 119 28.195 -8.693 3.307 0.002 +ATOM 229 CA ASN A 120 25.079 -11.777 0.611 0.020 +ATOM 230 CB ASN A 120 25.410 -13.314 0.928 0.007 +ATOM 231 CA GLU A 121 22.093 -11.721 3.104 0.045 +ATOM 232 CB GLU A 121 20.003 -12.900 2.085 0.048 +ATOM 233 CA ASP A 122 23.412 -14.736 5.050 0.007 +ATOM 234 CB ASP A 122 22.837 -16.266 4.687 0.014 +ATOM 235 CA GLU A 123 26.455 -12.619 5.474 0.066 +ATOM 236 CB GLU A 123 27.691 -12.925 3.684 0.010 +ATOM 237 CA ILE A 124 24.455 -9.468 6.041 0.042 +ATOM 238 CB ILE A 124 23.022 -9.177 5.056 0.020 +ATOM 239 CA GLN A 125 22.834 -11.234 9.108 0.017 +ATOM 240 CB GLN A 125 21.409 -13.242 8.888 0.046 +ATOM 241 CA LYS A 126 26.219 -12.407 10.248 0.029 +ATOM 242 CB LYS A 126 28.450 -13.387 10.150 0.004 +ATOM 243 CA MET A 127 26.757 -8.677 9.999 0.011 +ATOM 244 CB MET A 127 29.047 -8.943 9.961 0.014 +ATOM 245 CA VAL A 128 24.072 -8.025 12.775 0.013 +ATOM 246 CB VAL A 128 22.768 -7.839 12.400 0.012 +ATOM 247 CA ARG A 129 24.868 -11.351 14.431 0.004 +ATOM 248 CB ARG A 129 24.039 -13.904 13.112 0.015 +ATOM 249 CA ASP A 130 28.416 -10.414 15.226 0.027 +ATOM 250 CB ASP A 130 29.429 -11.401 14.328 0.001 +ATOM 251 CA ALA A 131 27.920 -6.621 15.422 0.028 +ATOM 252 CB ALA A 131 27.441 -6.162 15.048 0.077 +ATOM 253 CA GLU A 132 26.017 -6.996 18.840 0.047 +ATOM 254 CB GLU A 132 23.709 -8.001 18.501 0.057 +ATOM 255 CA ALA A 133 28.251 -9.933 19.899 0.024 +ATOM 256 CB ALA A 133 28.172 -10.571 19.492 0.009 +ATOM 257 CA ASN A 134 31.032 -7.454 19.977 0.013 +ATOM 258 CB ASN A 134 31.736 -8.461 18.981 0.001 +ATOM 259 CA ALA A 135 28.765 -4.458 20.662 0.031 +ATOM 260 CB ALA A 135 28.092 -4.438 21.015 0.029 +ATOM 261 CA GLU A 136 30.832 -3.250 23.791 0.024 +ATOM 262 CB GLU A 136 31.155 -5.060 25.527 0.042 +ATOM 263 CA ALA A 137 34.071 -4.304 22.087 0.001 +ATOM 264 CB ALA A 137 34.262 -4.997 21.833 0.036 +ATOM 265 CA ASP A 138 33.119 -1.719 19.566 0.002 +ATOM 266 CB ASP A 138 32.488 -2.716 18.266 0.001 +ATOM 267 CA ARG A 139 32.243 0.581 22.471 0.010 +ATOM 268 CB ARG A 139 30.344 1.778 24.446 0.005 +ATOM 269 CA LYS A 140 35.826 0.112 23.703 0.008 +ATOM 270 CB LYS A 140 36.122 -1.026 26.025 0.001 +ATOM 271 CA PHE A 141 37.553 0.004 20.251 0.021 +ATOM 272 CB PHE A 141 38.011 0.601 18.046 0.009 +ATOM 273 CA GLU A 142 36.251 3.579 19.496 0.040 +ATOM 274 CB GLU A 142 33.751 3.995 19.789 0.056 +ATOM 275 CA GLU A 143 36.626 4.528 23.111 0.007 +ATOM 276 CB GLU A 143 36.168 4.088 25.215 0.005 +ATOM 277 CA LEU A 144 40.326 4.400 22.484 0.006 +ATOM 278 CB LEU A 144 41.678 2.977 22.127 0.013 +ATOM 279 CA VAL A 145 39.918 5.965 19.024 0.005 +ATOM 280 CB VAL A 145 39.821 5.375 17.714 0.005 +ATOM 281 CA GLN A 146 38.478 9.194 20.370 0.032 +ATOM 282 CB GLN A 146 36.705 10.268 21.210 0.001 +ATOM 283 CA THR A 147 40.648 9.086 23.447 0.035 +ATOM 284 CB THR A 147 41.443 8.370 24.299 0.010 +ATOM 285 CA ARG A 148 44.001 9.286 21.522 0.056 +ATOM 286 CB ARG A 148 44.316 7.257 19.033 0.055 +ATOM 287 CA ASN A 149 42.478 11.011 18.520 0.006 +ATOM 288 CB ASN A 149 41.720 10.379 17.097 0.002 +ATOM 289 CA GLN A 150 42.080 13.861 20.988 0.001 +ATOM 290 CB GLN A 150 40.380 13.516 22.320 0.003 +ATOM 291 CA GLY A 151 45.733 13.522 21.872 0.002 +ATOM 292 CA ASP A 152 46.785 13.686 18.231 0.001 +ATOM 293 CB ASP A 152 46.963 13.179 16.615 0.002 +ATOM 294 CA HIS A 153 45.130 17.082 18.281 0.000 +ATOM 295 CB HIS A 153 43.849 18.726 18.641 0.006 +ATOM 296 CA LEU A 154 46.957 17.793 21.530 0.004 +ATOM 297 CB LEU A 154 46.754 17.637 23.452 0.005 +ATOM 298 CA LEU A 155 50.244 16.699 19.947 0.001 +ATOM 299 CB LEU A 155 51.545 15.297 19.523 0.004 +ATOM 300 CA HIS A 156 49.697 18.640 16.711 0.000 +ATOM 301 CB HIS A 156 49.273 18.755 14.663 0.006 +ATOM 302 CA SER A 157 48.305 21.684 18.453 0.005 +ATOM 303 CB SER A 157 47.208 21.792 18.731 0.013 +ATOM 304 CA THR A 158 51.111 21.690 21.053 0.005 +ATOM 305 CB THR A 158 51.523 22.130 22.382 0.006 +ATOM 306 CA ARG A 159 53.855 20.683 18.612 0.024 +ATOM 307 CB ARG A 159 54.999 18.082 18.276 0.000 +ATOM 308 CA LYS A 160 53.977 24.126 16.844 0.058 +ATOM 309 CB LYS A 160 51.155 24.695 16.080 0.029 +ATOM 310 CA GLN A 161 52.074 25.962 19.471 0.078 +ATOM 311 CB GLN A 161 50.029 25.859 20.497 0.026 +ATOM 312 CA VAL A 162 55.145 26.045 21.621 0.057 +ATOM 313 CB VAL A 162 56.035 24.942 21.705 0.049 +ATOM 314 CA GLU A 163 57.328 26.757 18.457 0.073 +ATOM 315 CB GLU A 163 57.041 26.500 15.991 0.120 +ATOM 316 CA GLU A 164 55.487 30.116 17.737 0.006 +ATOM 317 CB GLU A 164 53.093 30.387 17.258 0.090 +ATOM 318 CA ALA A 165 55.844 30.963 21.440 0.015 +ATOM 319 CB ALA A 165 55.659 30.548 21.998 0.062 +ATOM 320 CA GLY A 166 59.527 30.656 20.552 0.001 +ATOM 321 CA ASP A 167 61.378 33.002 22.893 0.001 +ATOM 322 CB ASP A 167 62.832 33.443 22.070 0.002 +ATOM 323 CA LYS A 168 58.089 33.746 24.573 0.002 +ATOM 324 CB LYS A 168 56.294 34.971 23.267 0.001 +ATOM 325 CA LEU A 169 58.293 30.396 26.308 0.002 +ATOM 326 CB LEU A 169 57.651 28.543 25.896 0.005 +ATOM 327 CA PRO A 170 60.344 29.690 29.463 0.003 +ATOM 328 CB PRO A 170 59.310 30.302 30.052 0.001 +ATOM 329 CA ALA A 171 63.172 27.175 29.072 0.002 +ATOM 330 CB ALA A 171 63.886 27.307 29.247 0.015 +ATOM 331 CA ASP A 172 61.941 25.350 32.146 0.002 +ATOM 332 CB ASP A 172 62.569 25.943 33.582 0.003 +ATOM 333 CA ASP A 173 58.508 25.191 30.557 0.001 +ATOM 334 CB ASP A 173 57.702 26.543 31.283 0.003 +ATOM 335 CA LYS A 174 59.924 24.298 27.146 0.001 +ATOM 336 CB LYS A 174 60.932 24.501 24.821 0.004 +ATOM 337 CA THR A 175 61.796 21.284 28.531 0.003 +ATOM 338 CB THR A 175 62.975 21.373 29.243 0.001 +ATOM 339 CA ALA A 176 58.843 19.752 30.365 0.000 +ATOM 340 CB ALA A 176 58.546 20.054 30.992 0.009 +ATOM 341 CA ILE A 177 56.598 19.981 27.328 0.001 +ATOM 342 CB ILE A 177 56.072 21.538 28.130 0.009 +ATOM 343 CA GLU A 178 59.279 18.695 24.951 0.002 +ATOM 344 CB GLU A 178 60.119 20.093 23.444 0.008 +ATOM 345 CA SER A 179 59.532 15.680 27.170 0.000 +ATOM 346 CB SER A 179 60.219 15.787 28.065 0.001 +ATOM 347 CA ALA A 180 55.759 15.362 27.605 0.004 +ATOM 348 CB ALA A 180 55.362 15.776 28.081 0.008 +ATOM 349 CA LEU A 181 55.285 15.684 23.861 0.000 +ATOM 350 CB LEU A 181 54.830 17.382 23.075 0.004 +ATOM 351 CA THR A 182 57.698 12.849 23.167 0.001 +ATOM 352 CB THR A 182 59.106 12.837 23.130 0.002 +ATOM 353 CA ALA A 183 55.937 10.679 25.742 0.003 +ATOM 354 CB ALA A 183 55.947 10.815 26.467 0.001 +ATOM 355 CA LEU A 184 52.603 11.433 24.106 0.000 +ATOM 356 CB LEU A 184 51.028 12.567 23.888 0.002 +ATOM 357 CA GLU A 185 54.028 10.616 20.707 0.005 +ATOM 358 CB GLU A 185 55.178 11.225 18.873 0.010 +ATOM 359 CA THR A 186 55.120 7.220 22.050 0.005 +ATOM 360 CB THR A 186 56.271 6.911 22.756 0.001 +ATOM 361 CA ALA A 187 51.830 6.740 23.887 0.004 +ATOM 362 CB ALA A 187 51.589 7.219 24.416 0.006 +ATOM 363 CA LEU A 188 50.020 7.385 20.627 0.002 +ATOM 364 CB LEU A 188 49.391 9.213 20.395 0.003 +ATOM 365 CA LYS A 189 51.918 4.564 18.953 0.003 +ATOM 366 CB LYS A 189 54.048 5.471 17.904 0.002 +ATOM 367 CA GLY A 190 50.236 1.945 21.131 0.002 +ATOM 368 CA GLU A 191 46.862 0.626 22.384 0.007 +ATOM 369 CB GLU A 191 46.414 -0.365 20.373 0.003 +ATOM 370 CA ASP A 192 46.660 1.626 26.044 0.004 +ATOM 371 CB ASP A 192 47.428 1.434 27.549 0.007 +ATOM 372 CA LYS A 193 43.946 4.205 26.425 0.001 +ATOM 373 CB LYS A 193 41.567 4.683 26.946 0.015 +ATOM 374 CA ALA A 194 45.030 4.850 29.991 0.001 +ATOM 375 CB ALA A 194 45.005 4.376 30.564 0.004 +ATOM 376 CA ALA A 195 48.642 5.385 28.894 0.006 +ATOM 377 CB ALA A 195 49.033 4.877 28.515 0.004 +ATOM 378 CA ILE A 196 47.474 7.879 26.292 0.003 +ATOM 379 CB ILE A 196 46.955 7.137 24.747 0.005 +ATOM 380 CA GLU A 197 45.220 9.461 28.874 0.019 +ATOM 381 CB GLU A 197 43.238 8.584 29.230 0.006 +ATOM 382 CA ALA A 198 47.972 9.298 31.505 0.021 +ATOM 383 CB ALA A 198 48.582 8.874 31.651 0.018 +ATOM 384 CA LYS A 199 50.451 11.400 29.411 0.003 +ATOM 385 CB LYS A 199 52.276 9.783 28.438 0.022 +ATOM 386 CA MET A 200 47.831 13.679 27.955 0.006 +ATOM 387 CB MET A 200 46.160 13.221 26.650 0.002 +ATOM 388 CA GLN A 201 47.369 14.727 31.544 0.001 +ATOM 389 CB GLN A 201 46.767 13.749 33.466 0.009 +ATOM 390 CA GLU A 202 51.127 15.038 31.860 0.002 +ATOM 391 CB GLU A 202 53.261 14.323 31.750 0.005 +ATOM 392 CA LEU A 203 51.038 17.500 28.968 0.003 +ATOM 393 CB LEU A 203 50.976 17.152 27.064 0.000 +ATOM 394 CA ALA A 204 48.146 19.281 30.671 0.001 +ATOM 395 CB ALA A 204 47.496 18.953 30.770 0.002 +ATOM 396 CA GLN A 205 50.090 19.291 33.898 0.001 +ATOM 397 CB GLN A 205 49.490 17.627 35.218 0.002 +ATOM 398 CA VAL A 206 52.954 21.242 32.386 0.005 +ATOM 399 CB VAL A 206 53.875 20.188 32.107 0.007 +ATOM 400 CA SER A 207 51.568 23.451 29.570 0.002 +ATOM 401 CB SER A 207 51.422 22.666 28.686 0.004 +ATOM 402 CA GLN A 208 50.099 26.047 31.890 0.003 +ATOM 403 CB GLN A 208 49.191 26.462 33.859 0.001 +ATOM 404 CA LYS A 209 52.406 28.851 30.686 0.001 +ATOM 405 CB LYS A 209 53.882 30.980 30.711 0.003 +ATOM 406 CA LEU A 210 52.239 27.829 27.012 0.001 +ATOM 407 CB LEU A 210 52.181 27.071 25.219 0.015 +ATOM 408 CA MET A 211 48.442 28.118 27.108 0.006 +ATOM 409 CB MET A 211 47.870 26.005 26.775 0.001 +ATOM 410 CA GLU A 212 48.786 31.556 28.618 0.001 +ATOM 411 CB GLU A 212 50.086 32.852 29.789 0.001 +ATOM 412 CA ILE A 213 51.022 32.501 25.711 0.005 +ATOM 413 CB ILE A 213 52.736 32.502 25.995 0.001 +ATOM 414 CA ALA A 214 49.041 30.580 23.097 0.011 +ATOM 415 CB ALA A 214 48.990 29.853 23.025 0.017 +ATOM 416 CA GLN A 215 45.864 32.213 24.347 0.003 +ATOM 417 CB GLN A 215 44.478 33.263 25.745 0.001 +TER +ATOM 418 CA ASN B 1 35.749 17.491 12.065 0.003 +ATOM 419 CB ASN B 1 35.736 19.093 12.629 0.002 +ATOM 420 CA ARG B 2 36.552 13.894 11.145 0.004 +ATOM 421 CB ARG B 2 35.637 11.707 12.983 0.002 +ATOM 422 CA LEU B 3 39.892 13.241 9.415 0.010 +ATOM 423 CB LEU B 3 41.051 14.535 10.419 0.018 +ATOM 424 CA LEU B 4 40.271 10.004 7.365 0.005 +ATOM 425 CB LEU B 4 38.524 9.762 8.386 0.029 +ATOM 426 CA LEU B 5 43.748 9.146 6.075 0.001 +ATOM 427 CB LEU B 5 44.585 8.081 7.373 0.007 +ATOM 428 CA THR B 6 46.074 8.892 3.133 0.001 +ATOM 429 CB THR B 6 46.956 9.716 2.617 0.003 +ATOM 430 CA GLY B 7 47.056 5.680 1.389 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.00 ENERGY 2.11109E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.010 +ATOM 2 CB VAL A 1 2.595 0.613 -0.264 0.008 +ATOM 3 CA LEU A 2 3.482 -3.707 0.000 0.002 +ATOM 4 CB LEU A 2 2.837 -5.325 -0.811 0.003 +ATOM 5 CA LEU A 3 7.216 -3.581 0.901 0.001 +ATOM 6 CB LEU A 3 7.930 -4.576 -0.932 0.001 +ATOM 7 CA LEU A 4 10.074 -1.067 0.444 0.001 +ATOM 8 CB LEU A 4 9.727 0.110 1.862 0.001 +ATOM 9 CA ASP A 5 13.534 -1.242 -1.150 0.001 +ATOM 10 CB ASP A 5 13.327 -1.013 -2.816 0.004 +ATOM 11 CA VAL A 6 15.933 -0.798 1.762 0.002 +ATOM 12 CB VAL A 6 15.127 -1.210 2.864 0.020 +ATOM 13 CA THR A 7 19.650 -0.930 2.573 0.003 +ATOM 14 CB THR A 7 20.380 0.242 2.802 0.001 +ATOM 15 CA PRO A 8 20.184 -3.960 4.805 0.001 +ATOM 16 CB PRO A 8 20.667 -4.415 3.666 0.002 +ATOM 17 CA LEU A 9 23.489 -2.699 6.242 0.004 +ATOM 18 CB LEU A 9 24.495 -4.314 6.616 0.003 +ATOM 19 CA SER A 10 25.117 0.655 6.934 0.001 +ATOM 20 CB SER A 10 25.134 0.874 8.104 0.001 +ATOM 21 CA LEU A 11 27.180 2.334 4.158 0.001 +ATOM 22 CB LEU A 11 26.250 1.646 2.545 0.003 +ATOM 23 CA GLY A 12 30.566 3.627 5.089 0.004 +ATOM 24 CA ILE A 13 33.929 5.352 5.141 0.000 +ATOM 25 CB ILE A 13 33.376 6.797 5.994 0.001 +ATOM 26 CA GLU A 14 37.214 4.892 7.027 0.001 +ATOM 27 CB GLU A 14 38.885 3.601 7.269 0.004 +ATOM 28 CA THR A 15 38.856 6.472 10.128 0.003 +ATOM 29 CB THR A 15 38.417 6.893 11.588 0.005 +ATOM 30 CA MET A 16 42.258 7.906 11.413 0.004 +ATOM 31 CB MET A 16 42.703 9.824 12.087 0.001 +ATOM 32 CA GLY A 17 42.892 4.777 13.529 0.002 +ATOM 33 CA GLY A 18 40.317 2.551 11.893 0.005 +ATOM 34 CA VAL A 19 36.625 3.274 12.537 0.004 +ATOM 35 CB VAL A 19 35.979 4.088 13.537 0.006 +ATOM 36 CA MET A 20 33.955 3.134 9.789 0.000 +ATOM 37 CB MET A 20 32.182 2.297 9.098 0.000 +ATOM 38 CA THR A 21 31.890 6.319 10.377 0.001 +ATOM 39 CB THR A 21 30.597 7.059 10.892 0.007 +ATOM 40 CA THR A 22 28.641 5.820 8.472 0.001 +ATOM 41 CB THR A 22 27.630 5.152 9.174 0.002 +ATOM 42 CA LEU A 23 27.093 7.942 5.747 0.004 +ATOM 43 CB LEU A 23 28.603 8.881 4.914 0.000 +ATOM 44 CA ILE A 24 24.115 5.604 5.167 0.003 +ATOM 45 CB ILE A 24 23.601 5.802 3.462 0.004 +ATOM 46 CA ALA A 25 22.239 3.903 8.016 0.002 +ATOM 47 CB ALA A 25 21.882 4.432 8.439 0.003 +ATOM 48 CA LYS A 26 20.606 0.537 8.637 0.004 +ATOM 49 CB LYS A 26 20.483 -1.425 10.164 0.001 +ATOM 50 CA ASN A 27 17.259 -0.116 6.932 0.003 +ATOM 51 CB ASN A 27 17.027 -1.253 8.124 0.007 +ATOM 52 CA THR A 28 17.415 3.169 5.094 0.001 +ATOM 53 CB THR A 28 18.336 4.233 5.218 0.002 +ATOM 54 CA THR A 29 14.955 3.320 2.204 0.001 +ATOM 55 CB THR A 29 13.635 3.681 2.415 0.003 +ATOM 56 CA ILE A 30 16.412 3.663 -1.391 0.003 +ATOM 57 CB ILE A 30 17.525 2.355 -1.860 0.000 +ATOM 58 CA PRO A 31 16.591 6.891 -3.296 0.004 +ATOM 59 CB PRO A 31 15.630 6.589 -4.229 0.000 +ATOM 60 CA THR A 32 19.196 8.402 -0.886 0.001 +ATOM 61 CB THR A 32 19.245 7.538 0.262 0.001 +ATOM 62 CA LYS A 33 21.713 11.195 -1.116 0.003 +ATOM 63 CB LYS A 33 22.503 12.832 -2.830 0.002 +ATOM 64 CA HIS A 34 23.526 11.539 2.190 0.002 +ATOM 65 CB HIS A 34 22.184 10.578 3.432 0.000 +ATOM 66 CA SER A 35 26.491 13.806 2.869 0.004 +ATOM 67 CB SER A 35 26.509 14.394 1.837 0.016 +ATOM 68 CA GLN A 36 29.490 14.369 5.181 0.002 +ATOM 69 CB GLN A 36 29.752 13.626 7.170 0.013 +ATOM 70 CA VAL A 37 32.390 16.843 5.998 0.002 +ATOM 71 CB VAL A 37 32.738 18.256 5.499 0.001 +ATOM 72 CA PHE A 38 35.699 15.074 6.905 0.002 +ATOM 73 CB PHE A 38 34.673 13.345 6.029 0.002 +ATOM 74 CA SER A 39 39.273 16.352 6.530 0.001 +ATOM 75 CB SER A 39 39.721 17.459 6.401 0.013 +ATOM 76 CA THR A 40 42.909 15.452 5.813 0.004 +ATOM 77 CB THR A 40 43.905 16.224 5.239 0.011 +ATOM 78 CA ALA A 41 44.621 14.040 8.904 0.001 +ATOM 79 CB ALA A 41 44.600 13.258 8.751 0.005 +ATOM 80 CA GLU A 42 47.911 16.079 8.645 0.004 +ATOM 81 CB GLU A 42 49.477 14.317 7.554 0.007 +ATOM 82 CA ASP A 43 50.288 18.791 7.288 0.008 +ATOM 83 CB ASP A 43 50.331 19.514 8.785 0.005 +ATOM 84 CA ASN A 44 50.522 18.772 3.523 0.000 +ATOM 85 CB ASN A 44 51.907 19.406 2.739 0.003 +ATOM 86 CA GLN A 45 48.564 15.552 3.225 0.003 +ATOM 87 CB GLN A 45 47.375 13.895 4.011 0.002 +ATOM 88 CA SER A 46 48.841 15.924 -0.573 0.004 +ATOM 89 CB SER A 46 49.341 15.758 -1.644 0.004 +ATOM 90 CA ALA A 47 46.139 13.450 -1.688 0.005 +ATOM 91 CB ALA A 47 46.310 13.414 -2.403 0.008 +ATOM 92 CA VAL A 48 45.215 9.690 -1.506 0.011 +ATOM 93 CB VAL A 48 44.508 10.330 -0.623 0.024 +ATOM 94 CA SER A 49 42.324 7.858 0.312 0.002 +ATOM 95 CB SER A 49 42.919 6.991 0.706 0.009 +ATOM 96 CA ILE A 50 38.905 6.223 0.540 0.001 +ATOM 97 CB ILE A 50 37.904 7.549 -0.177 0.001 +ATOM 98 CA HIS A 51 37.923 2.646 1.461 0.001 +ATOM 99 CB HIS A 51 38.392 1.128 2.585 0.002 +ATOM 100 CA VAL A 52 34.202 1.886 1.146 0.000 +ATOM 101 CB VAL A 52 33.061 2.533 0.373 0.006 +ATOM 102 CA LEU A 53 32.563 -0.355 3.822 0.003 +ATOM 103 CB LEU A 53 33.997 -0.798 5.065 0.000 +ATOM 104 CA GLN A 54 29.120 -1.965 3.922 0.001 +ATOM 105 CB GLN A 54 27.725 -3.438 3.148 0.011 +ATOM 106 CA GLY A 55 28.290 -2.123 7.656 0.002 +ATOM 107 CA GLU A 56 27.708 -2.680 11.460 0.000 +ATOM 108 CB GLU A 56 25.494 -2.314 11.261 0.004 +ATOM 109 CA ARG A 57 31.236 -2.930 12.891 0.002 +ATOM 110 CB ARG A 57 32.006 -5.511 14.224 0.001 +ATOM 111 CA LYS A 58 33.045 0.141 14.233 0.001 +ATOM 112 CB LYS A 58 31.064 0.530 15.946 0.000 +ATOM 113 CA ARG A 59 36.500 -1.392 13.558 0.003 +ATOM 114 CB ARG A 59 38.559 -2.856 15.112 0.003 +ATOM 115 CA ALA A 60 36.598 -0.683 9.840 0.006 +ATOM 116 CB ALA A 60 37.044 -0.201 9.505 0.028 +ATOM 117 CA ALA A 61 38.466 -3.887 9.215 0.003 +ATOM 118 CB ALA A 61 39.117 -3.878 9.570 0.006 +ATOM 119 CA ASP A 62 35.487 -5.817 10.583 0.001 +ATOM 120 CB ASP A 62 35.906 -5.895 12.218 0.004 +ATOM 121 CA ASN A 63 33.148 -4.507 7.908 0.009 +ATOM 122 CB ASN A 63 32.580 -3.213 8.775 0.000 +ATOM 123 CA LYS A 64 32.941 -5.519 4.241 0.003 +ATOM 124 CB LYS A 64 32.221 -6.821 2.156 0.004 +ATOM 125 CA SER A 65 35.181 -3.333 2.098 0.002 +ATOM 126 CB SER A 65 36.242 -3.358 1.668 0.006 +ATOM 127 CA LEU A 66 33.195 -2.594 -1.063 0.008 +ATOM 128 CB LEU A 66 31.325 -2.579 -0.501 0.001 +ATOM 129 CA GLY A 67 36.193 -0.831 -2.683 0.009 +ATOM 130 CA GLN A 68 38.921 1.838 -2.779 0.001 +ATOM 131 CB GLN A 68 40.683 1.848 -1.441 0.008 +ATOM 132 CA PHE A 69 39.258 5.493 -3.894 0.000 +ATOM 133 CB PHE A 69 37.608 6.801 -4.720 0.003 +ATOM 134 CA ASN A 70 41.841 8.287 -4.499 0.002 +ATOM 135 CB ASN A 70 43.214 7.458 -3.949 0.001 +ATOM 136 CA LEU A 71 41.110 11.922 -5.141 0.005 +ATOM 137 CB LEU A 71 40.225 13.573 -4.647 0.009 +ATOM 138 CA ASP A 72 44.398 13.747 -5.470 0.006 +ATOM 139 CB ASP A 72 45.296 13.268 -6.760 0.003 +ATOM 140 CA GLY A 73 45.865 17.237 -5.755 0.002 +ATOM 141 CA ILE A 74 45.114 18.924 -2.479 0.004 +ATOM 142 CB ILE A 74 46.038 18.662 -0.885 0.002 +ATOM 143 CA ASN A 75 46.867 22.341 -2.103 0.001 +ATOM 144 CB ASN A 75 46.258 22.960 -3.517 0.006 +ATOM 145 CA PRO A 76 49.219 22.523 0.822 0.001 +ATOM 146 CB PRO A 76 49.956 23.068 -0.199 0.003 +ATOM 147 CA ALA A 77 47.241 23.262 3.991 0.005 +ATOM 148 CB ALA A 77 46.493 23.201 3.881 0.003 +ATOM 149 CA PRO A 78 47.404 22.468 7.749 0.004 +ATOM 150 CB PRO A 78 47.163 23.881 7.796 0.001 +ATOM 151 CA ARG A 79 45.766 19.414 9.330 0.001 +ATOM 152 CB ARG A 79 45.668 17.774 11.785 0.000 +ATOM 153 CA GLY A 80 41.949 19.504 9.372 0.001 +ATOM 154 CA MET A 81 41.531 22.516 7.098 0.002 +ATOM 155 CB MET A 81 42.420 24.371 7.633 0.003 +ATOM 156 CA PRO A 82 40.569 21.017 3.635 0.002 +ATOM 157 CB PRO A 82 41.977 20.723 3.569 0.001 +ATOM 158 CA GLN A 83 36.923 20.154 3.504 0.006 +ATOM 159 CB GLN A 83 36.295 22.215 3.190 0.003 +ATOM 160 CA ILE A 84 36.520 17.802 0.532 0.001 +ATOM 161 CB ILE A 84 37.753 16.536 0.345 0.002 +ATOM 162 CA GLU A 85 32.861 16.969 -0.157 0.000 +ATOM 163 CB GLU A 85 30.866 17.728 -0.498 0.001 +ATOM 164 CA VAL A 86 30.955 13.696 0.305 0.001 +ATOM 165 CB VAL A 86 31.442 12.509 -0.246 0.003 +ATOM 166 CA THR A 87 27.750 12.019 -1.121 0.001 +ATOM 167 CB THR A 87 27.147 13.098 -1.979 0.003 +ATOM 168 CA PHE A 88 26.849 8.267 -0.677 0.001 +ATOM 169 CB PHE A 88 28.335 7.087 0.453 0.001 +ATOM 170 CA ASP A 89 24.217 8.226 -3.400 0.002 +ATOM 171 CB ASP A 89 23.506 9.090 -4.773 0.005 +ATOM 172 CA ILE A 90 21.972 5.149 -4.025 0.002 +ATOM 173 CB ILE A 90 22.156 3.974 -2.670 0.001 +ATOM 174 CA ASP A 91 19.702 5.458 -7.056 0.001 +ATOM 175 CB ASP A 91 20.457 4.881 -8.400 0.002 +ATOM 176 CA ALA A 92 16.471 3.632 -7.843 0.007 +ATOM 177 CB ALA A 92 15.937 3.880 -8.294 0.002 +ATOM 178 CA ASP A 93 18.310 0.875 -9.638 0.002 +ATOM 179 CB ASP A 93 18.419 1.255 -11.264 0.003 +ATOM 180 CA GLY A 94 20.128 0.122 -6.416 0.001 +ATOM 181 CA ILE A 95 23.384 1.715 -7.550 0.004 +ATOM 182 CB ILE A 95 23.659 1.466 -9.308 0.003 +ATOM 183 CA LEU A 96 25.858 3.118 -5.015 0.002 +ATOM 184 CB LEU A 96 26.705 3.270 -3.259 0.002 +ATOM 185 CA HIS A 97 27.505 6.273 -6.420 0.004 +ATOM 186 CB HIS A 97 26.383 6.264 -8.162 0.003 +ATOM 187 CA VAL A 98 30.383 7.740 -4.481 0.006 +ATOM 188 CB VAL A 98 31.189 7.255 -3.333 0.010 +ATOM 189 CA SER A 99 32.146 11.161 -4.906 0.004 +ATOM 190 CB SER A 99 31.603 11.871 -5.623 0.003 +ATOM 191 CA ALA A 100 34.903 13.700 -4.114 0.003 +ATOM 192 CB ALA A 100 35.441 13.930 -4.545 0.001 +ATOM 193 CA LYS A 101 35.277 17.443 -3.786 0.003 +ATOM 194 CB LYS A 101 33.255 18.305 -5.055 0.001 +ATOM 195 CA ASP A 102 36.138 21.110 -4.460 0.001 +ATOM 196 CB ASP A 102 36.800 22.641 -4.836 0.001 +ATOM 197 CA LYS A 103 35.623 23.681 -1.722 0.008 +ATOM 198 CB LYS A 103 33.735 22.287 -0.523 0.002 +ATOM 199 CA ASN A 104 39.160 24.438 -2.784 0.003 +ATOM 200 CB ASN A 104 40.697 24.827 -2.774 0.002 +ATOM 201 CA SER A 105 40.442 23.048 -6.222 0.001 +ATOM 202 CB SER A 105 41.205 22.364 -6.803 0.004 +ATOM 203 CA GLY A 106 37.532 21.636 -8.260 0.001 +ATOM 204 CA LYS A 107 38.696 18.011 -8.041 0.001 +ATOM 205 CB LYS A 107 41.125 18.249 -8.691 0.008 +ATOM 206 CA GLU A 108 36.116 15.267 -8.442 0.001 +ATOM 207 CB GLU A 108 33.913 14.801 -8.261 0.001 +ATOM 208 CA GLN A 109 36.550 11.500 -7.882 0.002 +ATOM 209 CB GLN A 109 38.587 10.956 -8.828 0.005 +ATOM 210 CA LYS A 110 33.942 8.824 -8.692 0.004 +ATOM 211 CB LYS A 110 31.782 9.806 -9.329 0.002 +ATOM 212 CA ILE A 111 33.446 5.241 -7.555 0.013 +ATOM 213 CB ILE A 111 33.961 4.225 -6.166 0.003 +ATOM 214 CA THR A 112 30.360 3.342 -8.670 0.013 +ATOM 215 CB THR A 112 29.654 3.749 -9.814 0.004 +ATOM 216 CA ILE A 113 29.162 -0.001 -7.226 0.003 +ATOM 217 CB ILE A 113 29.894 0.199 -5.593 0.003 +ATOM 218 CA LYS A 114 26.616 -2.410 -8.647 0.002 +ATOM 219 CB LYS A 114 27.749 -4.228 -9.975 0.009 +ATOM 220 CA ALA A 115 23.672 -3.173 -6.377 0.012 +ATOM 221 CB ALA A 115 23.053 -2.975 -6.724 0.010 +ATOM 222 CA SER A 116 24.623 -6.806 -6.331 0.001 +ATOM 223 CB SER A 116 24.987 -7.306 -7.298 0.001 +ATOM 224 CA SER A 117 27.907 -5.965 -4.624 0.001 +ATOM 225 CB SER A 117 28.630 -5.312 -5.260 0.004 +ATOM 226 CA GLY A 118 28.336 -6.136 -0.842 0.000 +ATOM 227 CA LEU A 119 27.360 -8.936 1.544 0.000 +ATOM 228 CB LEU A 119 28.208 -8.701 3.277 0.003 +ATOM 229 CA ASN A 120 25.110 -11.771 0.550 0.003 +ATOM 230 CB ASN A 120 25.428 -13.318 0.870 0.003 +ATOM 231 CA GLU A 121 22.098 -11.721 3.074 0.001 +ATOM 232 CB GLU A 121 20.001 -12.906 2.031 0.001 +ATOM 233 CA ASP A 122 23.439 -14.745 4.997 0.001 +ATOM 234 CB ASP A 122 22.858 -16.274 4.624 0.003 +ATOM 235 CA GLU A 123 26.471 -12.641 5.407 0.001 +ATOM 236 CB GLU A 123 27.702 -12.938 3.638 0.002 +ATOM 237 CA ILE A 124 24.492 -9.487 5.984 0.001 +ATOM 238 CB ILE A 124 23.036 -9.188 5.009 0.001 +ATOM 239 CA GLN A 125 22.849 -11.254 9.082 0.005 +ATOM 240 CB GLN A 125 21.412 -13.289 8.838 0.002 +ATOM 241 CA LYS A 126 26.231 -12.453 10.192 0.004 +ATOM 242 CB LYS A 126 28.462 -13.426 10.091 0.001 +ATOM 243 CA MET A 127 26.779 -8.718 9.946 0.000 +ATOM 244 CB MET A 127 29.068 -8.982 9.922 0.001 +ATOM 245 CA VAL A 128 24.072 -8.068 12.757 0.002 +ATOM 246 CB VAL A 128 22.782 -7.892 12.379 0.007 +ATOM 247 CA ARG A 129 24.891 -11.408 14.378 0.001 +ATOM 248 CB ARG A 129 24.057 -13.949 13.060 0.004 +ATOM 249 CA ASP A 130 28.432 -10.487 15.190 0.001 +ATOM 250 CB ASP A 130 29.448 -11.461 14.283 0.001 +ATOM 251 CA ALA A 131 27.948 -6.688 15.379 0.001 +ATOM 252 CB ALA A 131 27.447 -6.224 15.004 0.005 +ATOM 253 CA GLU A 132 26.033 -7.063 18.828 0.001 +ATOM 254 CB GLU A 132 23.706 -8.085 18.473 0.001 +ATOM 255 CA ALA A 133 28.279 -10.017 19.866 0.002 +ATOM 256 CB ALA A 133 28.194 -10.659 19.449 0.017 +ATOM 257 CA ASN A 134 31.058 -7.540 19.955 0.002 +ATOM 258 CB ASN A 134 31.753 -8.543 18.951 0.002 +ATOM 259 CA ALA A 135 28.778 -4.547 20.633 0.005 +ATOM 260 CB ALA A 135 28.096 -4.535 20.995 0.005 +ATOM 261 CA GLU A 136 30.840 -3.340 23.783 0.000 +ATOM 262 CB GLU A 136 31.170 -5.183 25.522 0.002 +ATOM 263 CA ALA A 137 34.086 -4.398 22.071 0.009 +ATOM 264 CB ALA A 137 34.279 -5.097 21.801 0.006 +ATOM 265 CA ASP A 138 33.139 -1.804 19.566 0.005 +ATOM 266 CB ASP A 138 32.502 -2.796 18.261 0.004 +ATOM 267 CA ARG A 139 32.261 0.488 22.474 0.002 +ATOM 268 CB ARG A 139 30.362 1.668 24.456 0.002 +ATOM 269 CA LYS A 140 35.838 0.016 23.706 0.001 +ATOM 270 CB LYS A 140 36.137 -1.142 26.029 0.003 +ATOM 271 CA PHE A 141 37.571 -0.104 20.261 0.001 +ATOM 272 CB PHE A 141 38.022 0.518 18.062 0.002 +ATOM 273 CA GLU A 142 36.278 3.514 19.523 0.002 +ATOM 274 CB GLU A 142 33.751 3.918 19.822 0.000 +ATOM 275 CA GLU A 143 36.652 4.421 23.150 0.008 +ATOM 276 CB GLU A 143 36.187 3.978 25.237 0.001 +ATOM 277 CA LEU A 144 40.326 4.297 22.510 0.002 +ATOM 278 CB LEU A 144 41.685 2.886 22.155 0.007 +ATOM 279 CA VAL A 145 39.936 5.891 19.057 0.000 +ATOM 280 CB VAL A 145 39.838 5.303 17.743 0.002 +ATOM 281 CA GLN A 146 38.495 9.105 20.416 0.004 +ATOM 282 CB GLN A 146 36.720 10.172 21.264 0.005 +ATOM 283 CA THR A 147 40.633 8.973 23.510 0.003 +ATOM 284 CB THR A 147 41.450 8.260 24.344 0.001 +ATOM 285 CA ARG A 148 44.034 9.211 21.587 0.001 +ATOM 286 CB ARG A 148 44.341 7.164 19.060 0.000 +ATOM 287 CA ASN A 149 42.487 10.939 18.589 0.004 +ATOM 288 CB ASN A 149 41.737 10.307 17.157 0.003 +ATOM 289 CA GLN A 150 42.094 13.766 21.062 0.000 +ATOM 290 CB GLN A 150 40.398 13.419 22.387 0.000 +ATOM 291 CA GLY A 151 45.747 13.424 21.940 0.005 +ATOM 292 CA ASP A 152 46.802 13.617 18.309 0.001 +ATOM 293 CB ASP A 152 46.976 13.109 16.688 0.004 +ATOM 294 CA HIS A 153 45.145 17.000 18.364 0.003 +ATOM 295 CB HIS A 153 43.867 18.646 18.728 0.007 +ATOM 296 CA LEU A 154 46.969 17.702 21.622 0.004 +ATOM 297 CB LEU A 154 46.774 17.532 23.538 0.001 +ATOM 298 CA LEU A 155 50.253 16.617 20.030 0.003 +ATOM 299 CB LEU A 155 51.557 15.218 19.604 0.003 +ATOM 300 CA HIS A 156 49.711 18.563 16.809 0.001 +ATOM 301 CB HIS A 156 49.287 18.692 14.765 0.003 +ATOM 302 CA SER A 157 48.319 21.608 18.560 0.000 +ATOM 303 CB SER A 157 47.212 21.714 18.841 0.005 +ATOM 304 CA THR A 158 51.135 21.605 21.161 0.001 +ATOM 305 CB THR A 158 51.540 22.032 22.497 0.001 +ATOM 306 CA ARG A 159 53.864 20.591 18.721 0.003 +ATOM 307 CB ARG A 159 55.015 18.002 18.368 0.005 +ATOM 308 CA LYS A 160 54.009 24.063 16.968 0.001 +ATOM 309 CB LYS A 160 51.163 24.634 16.198 0.002 +ATOM 310 CA GLN A 161 52.098 25.873 19.605 0.001 +ATOM 311 CB GLN A 161 50.055 25.770 20.615 0.002 +ATOM 312 CA VAL A 162 55.112 25.935 21.765 0.006 +ATOM 313 CB VAL A 162 56.034 24.843 21.839 0.011 +ATOM 314 CA GLU A 163 57.380 26.670 18.599 0.002 +ATOM 315 CB GLU A 163 57.067 26.424 16.096 0.002 +ATOM 316 CA GLU A 164 55.503 30.041 17.869 0.001 +ATOM 317 CB GLU A 164 53.085 30.317 17.396 0.002 +ATOM 318 CA ALA A 165 55.868 30.860 21.606 0.001 +ATOM 319 CB ALA A 165 55.675 30.449 22.173 0.010 +ATOM 320 CA GLY A 166 59.541 30.563 20.702 0.002 +ATOM 321 CA ASP A 167 61.391 32.908 23.051 0.002 +ATOM 322 CB ASP A 167 62.844 33.346 22.230 0.007 +ATOM 323 CA LYS A 168 58.107 33.630 24.735 0.001 +ATOM 324 CB LYS A 168 56.309 34.866 23.439 0.000 +ATOM 325 CA LEU A 169 58.302 30.281 26.454 0.001 +ATOM 326 CB LEU A 169 57.662 28.428 26.031 0.005 +ATOM 327 CA PRO A 170 60.355 29.549 29.609 0.000 +ATOM 328 CB PRO A 170 59.325 30.165 30.202 0.003 +ATOM 329 CA ALA A 171 63.187 27.047 29.198 0.001 +ATOM 330 CB ALA A 171 63.904 27.184 29.373 0.004 +ATOM 331 CA ASP A 172 61.953 25.203 32.271 0.000 +ATOM 332 CB ASP A 172 62.585 25.789 33.707 0.002 +ATOM 333 CA ASP A 173 58.531 25.055 30.685 0.002 +ATOM 334 CB ASP A 173 57.719 26.399 31.414 0.001 +ATOM 335 CA LYS A 174 59.930 24.174 27.269 0.002 +ATOM 336 CB LYS A 174 60.946 24.389 24.948 0.000 +ATOM 337 CA THR A 175 61.814 21.155 28.633 0.002 +ATOM 338 CB THR A 175 62.988 21.241 29.348 0.003 +ATOM 339 CA ALA A 176 58.857 19.612 30.461 0.002 +ATOM 340 CB ALA A 176 58.556 19.922 31.090 0.007 +ATOM 341 CA ILE A 177 56.613 19.863 27.431 0.005 +ATOM 342 CB ILE A 177 56.086 21.422 28.236 0.001 +ATOM 343 CA GLU A 178 59.290 18.585 25.050 0.007 +ATOM 344 CB GLU A 178 60.129 19.984 23.545 0.009 +ATOM 345 CA SER A 179 59.543 15.563 27.242 0.003 +ATOM 346 CB SER A 179 60.231 15.660 28.145 0.004 +ATOM 347 CA ALA A 180 55.781 15.237 27.692 0.004 +ATOM 348 CB ALA A 180 55.385 15.652 28.156 0.014 +ATOM 349 CA LEU A 181 55.299 15.573 23.940 0.003 +ATOM 350 CB LEU A 181 54.844 17.276 23.161 0.003 +ATOM 351 CA THR A 182 57.710 12.752 23.235 0.005 +ATOM 352 CB THR A 182 59.116 12.736 23.198 0.007 +ATOM 353 CA ALA A 183 55.955 10.567 25.796 0.000 +ATOM 354 CB ALA A 183 55.964 10.700 26.525 0.003 +ATOM 355 CA LEU A 184 52.615 11.330 24.160 0.002 +ATOM 356 CB LEU A 184 51.040 12.462 23.950 0.004 +ATOM 357 CA GLU A 185 54.046 10.520 20.769 0.003 +ATOM 358 CB GLU A 185 55.195 11.141 18.942 0.001 +ATOM 359 CA THR A 186 55.137 7.131 22.096 0.008 +ATOM 360 CB THR A 186 56.287 6.812 22.798 0.009 +ATOM 361 CA ALA A 187 51.847 6.642 23.927 0.003 +ATOM 362 CB ALA A 187 51.610 7.115 24.455 0.003 +ATOM 363 CA LEU A 188 50.037 7.301 20.662 0.013 +ATOM 364 CB LEU A 188 49.408 9.126 20.441 0.012 +ATOM 365 CA LYS A 189 51.937 4.483 18.987 0.003 +ATOM 366 CB LYS A 189 54.063 5.397 17.939 0.005 +ATOM 367 CA GLY A 190 50.244 1.857 21.150 0.002 +ATOM 368 CA GLU A 191 46.879 0.531 22.393 0.002 +ATOM 369 CB GLU A 191 46.427 -0.456 20.374 0.000 +ATOM 370 CA ASP A 192 46.668 1.520 26.061 0.003 +ATOM 371 CB ASP A 192 47.441 1.319 27.566 0.003 +ATOM 372 CA LYS A 193 43.959 4.086 26.448 0.000 +ATOM 373 CB LYS A 193 41.590 4.565 26.969 0.002 +ATOM 374 CA ALA A 194 45.046 4.718 30.019 0.010 +ATOM 375 CB ALA A 194 45.015 4.241 30.588 0.001 +ATOM 376 CA ALA A 195 48.655 5.263 28.932 0.011 +ATOM 377 CB ALA A 195 49.046 4.746 28.547 0.001 +ATOM 378 CA ILE A 196 47.484 7.762 26.344 0.003 +ATOM 379 CB ILE A 196 46.965 7.032 24.792 0.001 +ATOM 380 CA GLU A 197 45.236 9.334 28.928 0.000 +ATOM 381 CB GLU A 197 43.258 8.457 29.278 0.010 +ATOM 382 CA ALA A 198 47.967 9.150 31.560 0.004 +ATOM 383 CB ALA A 198 48.585 8.727 31.702 0.008 +ATOM 384 CA LYS A 199 50.463 11.263 29.465 0.000 +ATOM 385 CB LYS A 199 52.297 9.653 28.479 0.002 +ATOM 386 CA MET A 200 47.854 13.557 28.039 0.000 +ATOM 387 CB MET A 200 46.177 13.100 26.720 0.004 +ATOM 388 CA GLN A 201 47.385 14.589 31.614 0.001 +ATOM 389 CB GLN A 201 46.784 13.599 33.529 0.001 +ATOM 390 CA GLU A 202 51.136 14.896 31.941 0.001 +ATOM 391 CB GLU A 202 53.270 14.185 31.824 0.001 +ATOM 392 CA LEU A 203 51.051 17.368 29.057 0.001 +ATOM 393 CB LEU A 203 50.990 17.031 27.151 0.000 +ATOM 394 CA ALA A 204 48.156 19.141 30.770 0.003 +ATOM 395 CB ALA A 204 47.512 18.815 30.868 0.008 +ATOM 396 CA GLN A 205 50.110 19.138 33.998 0.003 +ATOM 397 CB GLN A 205 49.506 17.471 35.304 0.000 +ATOM 398 CA VAL A 206 52.957 21.102 32.486 0.001 +ATOM 399 CB VAL A 206 53.882 20.045 32.203 0.004 +ATOM 400 CA SER A 207 51.586 23.322 29.690 0.004 +ATOM 401 CB SER A 207 51.432 22.539 28.804 0.005 +ATOM 402 CA GLN A 208 50.110 25.901 32.005 0.001 +ATOM 403 CB GLN A 208 49.205 26.309 33.988 0.002 +ATOM 404 CA LYS A 209 52.419 28.715 30.834 0.002 +ATOM 405 CB LYS A 209 53.894 30.843 30.867 0.003 +ATOM 406 CA LEU A 210 52.256 27.710 27.149 0.002 +ATOM 407 CB LEU A 210 52.204 26.952 25.354 0.003 +ATOM 408 CA MET A 211 48.454 28.001 27.249 0.000 +ATOM 409 CB MET A 211 47.883 25.884 26.903 0.002 +ATOM 410 CA GLU A 212 48.799 31.435 28.775 0.002 +ATOM 411 CB GLU A 212 50.100 32.717 29.948 0.005 +ATOM 412 CA ILE A 213 51.040 32.381 25.864 0.010 +ATOM 413 CB ILE A 213 52.752 32.389 26.153 0.002 +ATOM 414 CA ALA A 214 49.048 30.473 23.257 0.003 +ATOM 415 CB ALA A 214 49.002 29.746 23.183 0.018 +ATOM 416 CA GLN A 215 45.875 32.107 24.510 0.006 +ATOM 417 CB GLN A 215 44.491 33.150 25.905 0.002 +TER +ATOM 418 CA ASN B 1 35.768 17.438 12.156 0.002 +ATOM 419 CB ASN B 1 35.747 19.041 12.728 0.004 +ATOM 420 CA ARG B 2 36.561 13.856 11.224 0.001 +ATOM 421 CB ARG B 2 35.650 11.657 13.044 0.003 +ATOM 422 CA LEU B 3 39.907 13.202 9.487 0.001 +ATOM 423 CB LEU B 3 41.074 14.501 10.498 0.001 +ATOM 424 CA LEU B 4 40.291 9.992 7.409 0.004 +ATOM 425 CB LEU B 4 38.532 9.737 8.424 0.006 +ATOM 426 CA LEU B 5 43.758 9.121 6.134 0.003 +ATOM 427 CB LEU B 5 44.600 8.048 7.425 0.003 +ATOM 428 CA THR B 6 46.089 8.882 3.179 0.001 +ATOM 429 CB THR B 6 46.970 9.710 2.673 0.001 +ATOM 430 CA GLY B 7 47.074 5.681 1.428 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.10 ENERGY 1.54722E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.013 +ATOM 2 CB VAL A 1 2.602 0.613 -0.273 0.019 +ATOM 3 CA LEU A 2 3.490 -3.724 0.000 0.008 +ATOM 4 CB LEU A 2 2.844 -5.333 -0.823 0.003 +ATOM 5 CA LEU A 3 7.230 -3.595 0.877 0.011 +ATOM 6 CB LEU A 3 7.934 -4.583 -0.944 0.009 +ATOM 7 CA LEU A 4 10.078 -1.077 0.438 0.001 +ATOM 8 CB LEU A 4 9.732 0.097 1.860 0.004 +ATOM 9 CA ASP A 5 13.542 -1.253 -1.154 0.000 +ATOM 10 CB ASP A 5 13.340 -1.015 -2.825 0.004 +ATOM 11 CA VAL A 6 15.941 -0.811 1.747 0.003 +ATOM 12 CB VAL A 6 15.136 -1.224 2.842 0.020 +ATOM 13 CA THR A 7 19.652 -0.944 2.565 0.005 +ATOM 14 CB THR A 7 20.387 0.223 2.795 0.001 +ATOM 15 CA PRO A 8 20.192 -3.973 4.792 0.000 +ATOM 16 CB PRO A 8 20.673 -4.434 3.654 0.001 +ATOM 17 CA LEU A 9 23.498 -2.729 6.228 0.003 +ATOM 18 CB LEU A 9 24.500 -4.343 6.597 0.004 +ATOM 19 CA SER A 10 25.126 0.625 6.931 0.003 +ATOM 20 CB SER A 10 25.145 0.844 8.099 0.003 +ATOM 21 CA LEU A 11 27.180 2.316 4.162 0.006 +ATOM 22 CB LEU A 11 26.257 1.634 2.544 0.002 +ATOM 23 CA GLY A 12 30.571 3.599 5.087 0.002 +ATOM 24 CA ILE A 13 33.939 5.333 5.141 0.002 +ATOM 25 CB ILE A 13 33.382 6.774 6.001 0.000 +ATOM 26 CA GLU A 14 37.219 4.867 7.039 0.012 +ATOM 27 CB GLU A 14 38.898 3.570 7.275 0.008 +ATOM 28 CA THR A 15 38.864 6.448 10.134 0.000 +ATOM 29 CB THR A 15 38.428 6.860 11.587 0.019 +ATOM 30 CA MET A 16 42.269 7.862 11.423 0.001 +ATOM 31 CB MET A 16 42.712 9.787 12.104 0.000 +ATOM 32 CA GLY A 17 42.903 4.745 13.541 0.003 +ATOM 33 CA GLY A 18 40.330 2.510 11.891 0.006 +ATOM 34 CA VAL A 19 36.629 3.227 12.538 0.002 +ATOM 35 CB VAL A 19 35.982 4.050 13.534 0.004 +ATOM 36 CA MET A 20 33.966 3.104 9.795 0.004 +ATOM 37 CB MET A 20 32.188 2.266 9.097 0.001 +ATOM 38 CA THR A 21 31.890 6.288 10.383 0.006 +ATOM 39 CB THR A 21 30.606 7.018 10.907 0.011 +ATOM 40 CA THR A 22 28.646 5.788 8.477 0.002 +ATOM 41 CB THR A 22 27.635 5.124 9.182 0.002 +ATOM 42 CA LEU A 23 27.104 7.915 5.757 0.005 +ATOM 43 CB LEU A 23 28.609 8.861 4.926 0.001 +ATOM 44 CA ILE A 24 24.133 5.587 5.171 0.005 +ATOM 45 CB ILE A 24 23.609 5.790 3.469 0.003 +ATOM 46 CA ALA A 25 22.249 3.868 8.023 0.001 +ATOM 47 CB ALA A 25 21.893 4.399 8.445 0.004 +ATOM 48 CA LYS A 26 20.616 0.515 8.632 0.003 +ATOM 49 CB LYS A 26 20.493 -1.458 10.159 0.002 +ATOM 50 CA ASN A 27 17.276 -0.146 6.925 0.005 +ATOM 51 CB ASN A 27 17.031 -1.282 8.109 0.005 +ATOM 52 CA THR A 28 17.423 3.160 5.096 0.004 +ATOM 53 CB THR A 28 18.343 4.210 5.226 0.002 +ATOM 54 CA THR A 29 14.964 3.296 2.203 0.004 +ATOM 55 CB THR A 29 13.647 3.661 2.417 0.003 +ATOM 56 CA ILE A 30 16.421 3.653 -1.383 0.004 +ATOM 57 CB ILE A 30 17.534 2.345 -1.859 0.002 +ATOM 58 CA PRO A 31 16.609 6.891 -3.290 0.002 +ATOM 59 CB PRO A 31 15.637 6.587 -4.221 0.000 +ATOM 60 CA THR A 32 19.203 8.385 -0.876 0.004 +ATOM 61 CB THR A 32 19.252 7.528 0.273 0.000 +ATOM 62 CA LYS A 33 21.723 11.186 -1.101 0.004 +ATOM 63 CB LYS A 33 22.511 12.824 -2.807 0.000 +ATOM 64 CA HIS A 34 23.537 11.523 2.201 0.003 +ATOM 65 CB HIS A 34 22.192 10.560 3.448 0.000 +ATOM 66 CA SER A 35 26.505 13.790 2.903 0.004 +ATOM 67 CB SER A 35 26.522 14.380 1.875 0.022 +ATOM 68 CA GLN A 36 29.499 14.347 5.205 0.001 +ATOM 69 CB GLN A 36 29.768 13.592 7.196 0.017 +ATOM 70 CA VAL A 37 32.395 16.815 6.028 0.000 +ATOM 71 CB VAL A 37 32.745 18.228 5.536 0.009 +ATOM 72 CA PHE A 38 35.713 15.051 6.936 0.005 +ATOM 73 CB PHE A 38 34.684 13.320 6.051 0.001 +ATOM 74 CA SER A 39 39.284 16.329 6.559 0.001 +ATOM 75 CB SER A 39 39.727 17.443 6.429 0.007 +ATOM 76 CA THR A 40 42.918 15.428 5.839 0.005 +ATOM 77 CB THR A 40 43.903 16.202 5.272 0.011 +ATOM 78 CA ALA A 41 44.639 14.013 8.924 0.029 +ATOM 79 CB ALA A 41 44.608 13.226 8.773 0.000 +ATOM 80 CA GLU A 42 47.924 16.039 8.665 0.016 +ATOM 81 CB GLU A 42 49.482 14.284 7.577 0.004 +ATOM 82 CA ASP A 43 50.291 18.761 7.335 0.009 +ATOM 83 CB ASP A 43 50.343 19.483 8.827 0.008 +ATOM 84 CA ASN A 44 50.529 18.752 3.560 0.001 +ATOM 85 CB ASN A 44 51.916 19.391 2.779 0.003 +ATOM 86 CA GLN A 45 48.572 15.536 3.249 0.003 +ATOM 87 CB GLN A 45 47.382 13.871 4.035 0.003 +ATOM 88 CA SER A 46 48.841 15.905 -0.542 0.010 +ATOM 89 CB SER A 46 49.351 15.747 -1.611 0.006 +ATOM 90 CA ALA A 47 46.144 13.439 -1.671 0.004 +ATOM 91 CB ALA A 47 46.315 13.413 -2.386 0.009 +ATOM 92 CA VAL A 48 45.237 9.691 -1.488 0.019 +ATOM 93 CB VAL A 48 44.526 10.314 -0.599 0.019 +ATOM 94 CA SER A 49 42.337 7.852 0.321 0.005 +ATOM 95 CB SER A 49 42.920 6.982 0.714 0.004 +ATOM 96 CA ILE A 50 38.919 6.208 0.549 0.003 +ATOM 97 CB ILE A 50 37.915 7.539 -0.165 0.001 +ATOM 98 CA HIS A 51 37.926 2.633 1.454 0.009 +ATOM 99 CB HIS A 51 38.400 1.114 2.583 0.001 +ATOM 100 CA VAL A 52 34.208 1.876 1.144 0.001 +ATOM 101 CB VAL A 52 33.078 2.521 0.374 0.011 +ATOM 102 CA LEU A 53 32.569 -0.377 3.814 0.003 +ATOM 103 CB LEU A 53 34.005 -0.819 5.058 0.000 +ATOM 104 CA GLN A 54 29.133 -1.984 3.905 0.001 +ATOM 105 CB GLN A 54 27.732 -3.463 3.127 0.012 +ATOM 106 CA GLY A 55 28.293 -2.153 7.653 0.001 +ATOM 107 CA GLU A 56 27.724 -2.711 11.449 0.002 +ATOM 108 CB GLU A 56 25.504 -2.346 11.255 0.003 +ATOM 109 CA ARG A 57 31.238 -2.969 12.878 0.003 +ATOM 110 CB ARG A 57 32.013 -5.549 14.209 0.001 +ATOM 111 CA LYS A 58 33.051 0.103 14.223 0.002 +ATOM 112 CB LYS A 58 31.072 0.486 15.940 0.001 +ATOM 113 CA ARG A 59 36.506 -1.436 13.549 0.001 +ATOM 114 CB ARG A 59 38.564 -2.901 15.106 0.005 +ATOM 115 CA ALA A 60 36.610 -0.714 9.841 0.004 +ATOM 116 CB ALA A 60 37.036 -0.237 9.501 0.024 +ATOM 117 CA ALA A 61 38.473 -3.923 9.207 0.002 +ATOM 118 CB ALA A 61 39.123 -3.907 9.564 0.006 +ATOM 119 CA ASP A 62 35.488 -5.845 10.565 0.001 +ATOM 120 CB ASP A 62 35.918 -5.937 12.201 0.005 +ATOM 121 CA ASN A 63 33.158 -4.544 7.890 0.011 +ATOM 122 CB ASN A 63 32.588 -3.244 8.763 0.000 +ATOM 123 CA LYS A 64 32.950 -5.549 4.221 0.003 +ATOM 124 CB LYS A 64 32.230 -6.841 2.132 0.003 +ATOM 125 CA SER A 65 35.189 -3.350 2.091 0.001 +ATOM 126 CB SER A 65 36.251 -3.378 1.661 0.006 +ATOM 127 CA LEU A 66 33.205 -2.609 -1.076 0.006 +ATOM 128 CB LEU A 66 31.335 -2.591 -0.510 0.001 +ATOM 129 CA GLY A 67 36.193 -0.834 -2.703 0.012 +ATOM 130 CA GLN A 68 38.924 1.832 -2.784 0.001 +ATOM 131 CB GLN A 68 40.683 1.841 -1.445 0.007 +ATOM 132 CA PHE A 69 39.272 5.484 -3.885 0.001 +ATOM 133 CB PHE A 69 37.617 6.796 -4.707 0.002 +ATOM 134 CA ASN A 70 41.841 8.289 -4.488 0.001 +ATOM 135 CB ASN A 70 43.218 7.454 -3.939 0.003 +ATOM 136 CA LEU A 71 41.123 11.923 -5.118 0.007 +ATOM 137 CB LEU A 71 40.237 13.575 -4.616 0.008 +ATOM 138 CA ASP A 72 44.410 13.757 -5.453 0.007 +ATOM 139 CB ASP A 72 45.309 13.272 -6.739 0.005 +ATOM 140 CA GLY A 73 45.882 17.233 -5.725 0.005 +ATOM 141 CA ILE A 74 45.123 18.923 -2.446 0.003 +ATOM 142 CB ILE A 74 46.047 18.650 -0.851 0.000 +ATOM 143 CA ASN A 75 46.870 22.338 -2.065 0.001 +ATOM 144 CB ASN A 75 46.259 22.961 -3.475 0.008 +ATOM 145 CA PRO A 76 49.227 22.510 0.864 0.002 +ATOM 146 CB PRO A 76 49.964 23.053 -0.150 0.005 +ATOM 147 CA ALA A 77 47.254 23.245 4.037 0.005 +ATOM 148 CB ALA A 77 46.507 23.184 3.926 0.005 +ATOM 149 CA PRO A 78 47.415 22.449 7.793 0.010 +ATOM 150 CB PRO A 78 47.173 23.854 7.841 0.000 +ATOM 151 CA ARG A 79 45.772 19.389 9.367 0.002 +ATOM 152 CB ARG A 79 45.674 17.739 11.817 0.000 +ATOM 153 CA GLY A 80 41.960 19.473 9.412 0.002 +ATOM 154 CA MET A 81 41.530 22.488 7.137 0.002 +ATOM 155 CB MET A 81 42.423 24.346 7.680 0.003 +ATOM 156 CA PRO A 82 40.585 21.007 3.678 0.007 +ATOM 157 CB PRO A 82 41.984 20.708 3.610 0.004 +ATOM 158 CA GLN A 83 36.934 20.128 3.534 0.007 +ATOM 159 CB GLN A 83 36.301 22.196 3.226 0.005 +ATOM 160 CA ILE A 84 36.526 17.790 0.558 0.000 +ATOM 161 CB ILE A 84 37.757 16.527 0.373 0.003 +ATOM 162 CA GLU A 85 32.871 16.957 -0.125 0.002 +ATOM 163 CB GLU A 85 30.875 17.720 -0.465 0.001 +ATOM 164 CA VAL A 86 30.959 13.682 0.321 0.004 +ATOM 165 CB VAL A 86 31.445 12.499 -0.225 0.003 +ATOM 166 CA THR A 87 27.759 12.006 -1.100 0.002 +ATOM 167 CB THR A 87 27.155 13.085 -1.960 0.007 +ATOM 168 CA PHE A 88 26.855 8.263 -0.666 0.003 +ATOM 169 CB PHE A 88 28.343 7.075 0.459 0.001 +ATOM 170 CA ASP A 89 24.227 8.218 -3.392 0.001 +ATOM 171 CB ASP A 89 23.514 9.094 -4.760 0.002 +ATOM 172 CA ILE A 90 21.984 5.153 -4.017 0.003 +ATOM 173 CB ILE A 90 22.166 3.969 -2.668 0.001 +ATOM 174 CA ASP A 91 19.703 5.463 -7.055 0.005 +ATOM 175 CB ASP A 91 20.462 4.887 -8.397 0.001 +ATOM 176 CA ALA A 92 16.479 3.640 -7.830 0.006 +ATOM 177 CB ALA A 92 15.947 3.887 -8.294 0.001 +ATOM 178 CA ASP A 93 18.317 0.884 -9.637 0.003 +ATOM 179 CB ASP A 93 18.423 1.269 -11.267 0.002 +ATOM 180 CA GLY A 94 20.133 0.120 -6.417 0.001 +ATOM 181 CA ILE A 95 23.395 1.728 -7.556 0.007 +ATOM 182 CB ILE A 95 23.666 1.479 -9.307 0.003 +ATOM 183 CA LEU A 96 25.864 3.123 -5.013 0.002 +ATOM 184 CB LEU A 96 26.714 3.262 -3.258 0.002 +ATOM 185 CA HIS A 97 27.519 6.264 -6.416 0.013 +ATOM 186 CB HIS A 97 26.392 6.273 -8.152 0.001 +ATOM 187 CA VAL A 98 30.401 7.747 -4.461 0.016 +ATOM 188 CB VAL A 98 31.199 7.257 -3.315 0.012 +ATOM 189 CA SER A 99 32.153 11.158 -4.880 0.006 +ATOM 190 CB SER A 99 31.613 11.871 -5.608 0.002 +ATOM 191 CA ALA A 100 34.906 13.700 -4.089 0.004 +ATOM 192 CB ALA A 100 35.451 13.924 -4.521 0.003 +ATOM 193 CA LYS A 101 35.279 17.434 -3.754 0.001 +ATOM 194 CB LYS A 101 33.263 18.303 -5.023 0.000 +ATOM 195 CA ASP A 102 36.145 21.108 -4.418 0.006 +ATOM 196 CB ASP A 102 36.808 22.641 -4.796 0.001 +ATOM 197 CA LYS A 103 35.622 23.673 -1.678 0.015 +ATOM 198 CB LYS A 103 33.744 22.277 -0.486 0.002 +ATOM 199 CA ASN A 104 39.156 24.436 -2.745 0.004 +ATOM 200 CB ASN A 104 40.709 24.825 -2.727 0.007 +ATOM 201 CA SER A 105 40.449 23.051 -6.172 0.008 +ATOM 202 CB SER A 105 41.208 22.363 -6.761 0.005 +ATOM 203 CA GLY A 106 37.536 21.644 -8.217 0.002 +ATOM 204 CA LYS A 107 38.708 18.020 -8.018 0.001 +ATOM 205 CB LYS A 107 41.136 18.257 -8.667 0.008 +ATOM 206 CA GLU A 108 36.118 15.271 -8.414 0.002 +ATOM 207 CB GLU A 108 33.918 14.807 -8.235 0.001 +ATOM 208 CA GLN A 109 36.568 11.506 -7.869 0.008 +ATOM 209 CB GLN A 109 38.594 10.963 -8.817 0.004 +ATOM 210 CA LYS A 110 33.950 8.830 -8.683 0.002 +ATOM 211 CB LYS A 110 31.786 9.816 -9.315 0.004 +ATOM 212 CA ILE A 111 33.453 5.244 -7.555 0.011 +ATOM 213 CB ILE A 111 33.973 4.224 -6.164 0.002 +ATOM 214 CA THR A 112 30.356 3.359 -8.679 0.014 +ATOM 215 CB THR A 112 29.657 3.762 -9.814 0.004 +ATOM 216 CA ILE A 113 29.178 0.008 -7.238 0.004 +ATOM 217 CB ILE A 113 29.902 0.195 -5.599 0.002 +ATOM 218 CA LYS A 114 26.627 -2.408 -8.650 0.003 +ATOM 219 CB LYS A 114 27.760 -4.225 -9.983 0.009 +ATOM 220 CA ALA A 115 23.675 -3.165 -6.387 0.011 +ATOM 221 CB ALA A 115 23.056 -2.969 -6.744 0.011 +ATOM 222 CA SER A 116 24.615 -6.807 -6.347 0.002 +ATOM 223 CB SER A 116 24.997 -7.303 -7.322 0.002 +ATOM 224 CA SER A 117 27.926 -5.968 -4.644 0.001 +ATOM 225 CB SER A 117 28.640 -5.317 -5.279 0.003 +ATOM 226 CA GLY A 118 28.337 -6.144 -0.861 0.001 +ATOM 227 CA LEU A 119 27.377 -8.948 1.518 0.005 +ATOM 228 CB LEU A 119 28.220 -8.720 3.256 0.003 +ATOM 229 CA ASN A 120 25.104 -11.785 0.527 0.033 +ATOM 230 CB ASN A 120 25.429 -13.333 0.837 0.007 +ATOM 231 CA GLU A 121 22.097 -11.741 3.035 0.022 +ATOM 232 CB GLU A 121 20.016 -12.921 2.002 0.016 +ATOM 233 CA ASP A 122 23.442 -14.765 4.960 0.003 +ATOM 234 CB ASP A 122 22.864 -16.294 4.590 0.004 +ATOM 235 CA GLU A 123 26.478 -12.662 5.379 0.008 +ATOM 236 CB GLU A 123 27.709 -12.960 3.602 0.003 +ATOM 237 CA ILE A 124 24.504 -9.517 5.961 0.012 +ATOM 238 CB ILE A 124 23.042 -9.209 4.985 0.002 +ATOM 239 CA GLN A 125 22.848 -11.288 9.051 0.015 +ATOM 240 CB GLN A 125 21.418 -13.314 8.801 0.009 +ATOM 241 CA LYS A 126 26.234 -12.474 10.158 0.009 +ATOM 242 CB LYS A 126 28.473 -13.459 10.060 0.003 +ATOM 243 CA MET A 127 26.791 -8.748 9.925 0.011 +ATOM 244 CB MET A 127 29.072 -9.014 9.898 0.006 +ATOM 245 CA VAL A 128 24.087 -8.108 12.729 0.005 +ATOM 246 CB VAL A 128 22.783 -7.933 12.355 0.008 +ATOM 247 CA ARG A 129 24.899 -11.448 14.356 0.004 +ATOM 248 CB ARG A 129 24.069 -13.991 13.023 0.003 +ATOM 249 CA ASP A 130 28.441 -10.522 15.157 0.010 +ATOM 250 CB ASP A 130 29.455 -11.500 14.250 0.002 +ATOM 251 CA ALA A 131 27.956 -6.739 15.373 0.019 +ATOM 252 CB ALA A 131 27.459 -6.274 14.989 0.018 +ATOM 253 CA GLU A 132 26.032 -7.118 18.798 0.025 +ATOM 254 CB GLU A 132 23.722 -8.134 18.447 0.019 +ATOM 255 CA ALA A 133 28.283 -10.075 19.842 0.007 +ATOM 256 CB ALA A 133 28.208 -10.720 19.423 0.008 +ATOM 257 CA ASN A 134 31.060 -7.588 19.937 0.035 +ATOM 258 CB ASN A 134 31.759 -8.595 18.923 0.003 +ATOM 259 CA ALA A 135 28.793 -4.591 20.631 0.017 +ATOM 260 CB ALA A 135 28.104 -4.586 20.975 0.005 +ATOM 261 CA GLU A 136 30.839 -3.410 23.775 0.017 +ATOM 262 CB GLU A 136 31.174 -5.242 25.502 0.015 +ATOM 263 CA ALA A 137 34.097 -4.459 22.052 0.008 +ATOM 264 CB ALA A 137 34.288 -5.150 21.779 0.005 +ATOM 265 CA ASP A 138 33.143 -1.861 19.544 0.011 +ATOM 266 CB ASP A 138 32.508 -2.849 18.247 0.002 +ATOM 267 CA ARG A 139 32.269 0.422 22.470 0.006 +ATOM 268 CB ARG A 139 30.370 1.604 24.457 0.002 +ATOM 269 CA LYS A 140 35.848 -0.050 23.698 0.002 +ATOM 270 CB LYS A 140 36.149 -1.212 26.020 0.003 +ATOM 271 CA PHE A 141 37.571 -0.152 20.254 0.015 +ATOM 272 CB PHE A 141 38.024 0.469 18.059 0.004 +ATOM 273 CA GLU A 142 36.281 3.454 19.521 0.013 +ATOM 274 CB GLU A 142 33.764 3.863 19.824 0.012 +ATOM 275 CA GLU A 143 36.657 4.358 23.161 0.002 +ATOM 276 CB GLU A 143 36.192 3.911 25.243 0.003 +ATOM 277 CA LEU A 144 40.328 4.233 22.511 0.001 +ATOM 278 CB LEU A 144 41.698 2.824 22.150 0.006 +ATOM 279 CA VAL A 145 39.947 5.845 19.063 0.001 +ATOM 280 CB VAL A 145 39.842 5.257 17.750 0.003 +ATOM 281 CA GLN A 146 38.497 9.045 20.433 0.006 +ATOM 282 CB GLN A 146 36.727 10.118 21.286 0.005 +ATOM 283 CA THR A 147 40.651 8.925 23.529 0.004 +ATOM 284 CB THR A 147 41.457 8.198 24.355 0.000 +ATOM 285 CA ARG A 148 44.036 9.149 21.591 0.010 +ATOM 286 CB ARG A 148 44.348 7.113 19.072 0.003 +ATOM 287 CA ASN A 149 42.491 10.891 18.613 0.002 +ATOM 288 CB ASN A 149 41.749 10.265 17.175 0.005 +ATOM 289 CA GLN A 150 42.106 13.714 21.087 0.000 +ATOM 290 CB GLN A 150 40.407 13.362 22.409 0.000 +ATOM 291 CA GLY A 151 45.750 13.363 21.959 0.006 +ATOM 292 CA ASP A 152 46.821 13.563 18.327 0.001 +ATOM 293 CB ASP A 152 46.990 13.062 16.708 0.004 +ATOM 294 CA HIS A 153 45.144 16.952 18.396 0.001 +ATOM 295 CB HIS A 153 43.872 18.599 18.769 0.007 +ATOM 296 CA LEU A 154 46.982 17.647 21.660 0.004 +ATOM 297 CB LEU A 154 46.782 17.468 23.571 0.001 +ATOM 298 CA LEU A 155 50.267 16.559 20.054 0.002 +ATOM 299 CB LEU A 155 51.569 15.163 19.629 0.002 +ATOM 300 CA HIS A 156 49.716 18.516 16.839 0.000 +ATOM 301 CB HIS A 156 49.289 18.647 14.798 0.004 +ATOM 302 CA SER A 157 48.328 21.557 18.599 0.002 +ATOM 303 CB SER A 157 47.214 21.662 18.883 0.003 +ATOM 304 CA THR A 158 51.144 21.547 21.206 0.009 +ATOM 305 CB THR A 158 51.545 21.975 22.537 0.002 +ATOM 306 CA ARG A 159 53.870 20.552 18.759 0.028 +ATOM 307 CB ARG A 159 55.017 17.950 18.401 0.003 +ATOM 308 CA LYS A 160 54.000 24.003 17.011 0.042 +ATOM 309 CB LYS A 160 51.177 24.582 16.243 0.024 +ATOM 310 CA GLN A 161 52.101 25.828 19.656 0.009 +ATOM 311 CB GLN A 161 50.058 25.714 20.665 0.003 +ATOM 312 CA VAL A 162 55.131 25.879 21.808 0.015 +ATOM 313 CB VAL A 162 56.054 24.785 21.889 0.023 +ATOM 314 CA GLU A 163 57.375 26.608 18.642 0.023 +ATOM 315 CB GLU A 163 57.073 26.385 16.149 0.013 +ATOM 316 CA GLU A 164 55.510 29.993 17.934 0.005 +ATOM 317 CB GLU A 164 53.098 30.271 17.455 0.007 +ATOM 318 CA ALA A 165 55.875 30.795 21.662 0.001 +ATOM 319 CB ALA A 165 55.678 30.383 22.235 0.012 +ATOM 320 CA GLY A 166 59.544 30.517 20.762 0.002 +ATOM 321 CA ASP A 167 61.405 32.846 23.107 0.004 +ATOM 322 CB ASP A 167 62.853 33.295 22.290 0.006 +ATOM 323 CA LYS A 168 58.115 33.569 24.799 0.002 +ATOM 324 CB LYS A 168 56.317 34.807 23.506 0.000 +ATOM 325 CA LEU A 169 58.313 30.206 26.514 0.003 +ATOM 326 CB LEU A 169 57.672 28.357 26.089 0.006 +ATOM 327 CA PRO A 170 60.364 29.477 29.660 0.001 +ATOM 328 CB PRO A 170 59.333 30.091 30.254 0.004 +ATOM 329 CA ALA A 171 63.193 26.976 29.252 0.001 +ATOM 330 CB ALA A 171 63.908 27.108 29.419 0.006 +ATOM 331 CA ASP A 172 61.960 25.126 32.312 0.000 +ATOM 332 CB ASP A 172 62.595 25.709 33.752 0.002 +ATOM 333 CA ASP A 173 58.538 24.980 30.737 0.001 +ATOM 334 CB ASP A 173 57.724 26.321 31.466 0.001 +ATOM 335 CA LYS A 174 59.943 24.101 27.313 0.002 +ATOM 336 CB LYS A 174 60.953 24.327 24.993 0.000 +ATOM 337 CA THR A 175 61.820 21.082 28.668 0.001 +ATOM 338 CB THR A 175 62.998 21.167 29.392 0.003 +ATOM 339 CA ALA A 176 58.865 19.531 30.501 0.002 +ATOM 340 CB ALA A 176 58.560 19.850 31.131 0.003 +ATOM 341 CA ILE A 177 56.629 19.800 27.461 0.001 +ATOM 342 CB ILE A 177 56.096 21.352 28.273 0.002 +ATOM 343 CA GLU A 178 59.294 18.508 25.085 0.012 +ATOM 344 CB GLU A 178 60.140 19.916 23.579 0.007 +ATOM 345 CA SER A 179 59.545 15.492 27.272 0.001 +ATOM 346 CB SER A 179 60.245 15.593 28.174 0.004 +ATOM 347 CA ALA A 180 55.791 15.173 27.709 0.005 +ATOM 348 CB ALA A 180 55.397 15.590 28.175 0.017 +ATOM 349 CA LEU A 181 55.305 15.507 23.963 0.002 +ATOM 350 CB LEU A 181 54.854 17.218 23.187 0.003 +ATOM 351 CA THR A 182 57.726 12.703 23.261 0.005 +ATOM 352 CB THR A 182 59.125 12.679 23.227 0.007 +ATOM 353 CA ALA A 183 55.961 10.501 25.811 0.001 +ATOM 354 CB ALA A 183 55.966 10.635 26.541 0.004 +ATOM 355 CA LEU A 184 52.623 11.271 24.181 0.002 +ATOM 356 CB LEU A 184 51.047 12.403 23.977 0.005 +ATOM 357 CA GLU A 185 54.056 10.463 20.791 0.003 +ATOM 358 CB GLU A 185 55.206 11.088 18.962 0.002 +ATOM 359 CA THR A 186 55.144 7.070 22.110 0.006 +ATOM 360 CB THR A 186 56.302 6.759 22.808 0.009 +ATOM 361 CA ALA A 187 51.862 6.582 23.947 0.004 +ATOM 362 CB ALA A 187 51.622 7.055 24.465 0.002 +ATOM 363 CA LEU A 188 50.042 7.256 20.663 0.012 +ATOM 364 CB LEU A 188 49.412 9.080 20.449 0.011 +ATOM 365 CA LYS A 189 51.955 4.438 18.986 0.002 +ATOM 366 CB LYS A 189 54.071 5.346 17.939 0.005 +ATOM 367 CA GLY A 190 50.250 1.801 21.150 0.002 +ATOM 368 CA GLU A 191 46.895 0.470 22.392 0.006 +ATOM 369 CB GLU A 191 46.436 -0.510 20.370 0.001 +ATOM 370 CA ASP A 192 46.679 1.454 26.053 0.004 +ATOM 371 CB ASP A 192 47.448 1.255 27.563 0.002 +ATOM 372 CA LYS A 193 43.968 4.020 26.446 0.001 +ATOM 373 CB LYS A 193 41.594 4.500 26.974 0.005 +ATOM 374 CA ALA A 194 45.055 4.644 30.026 0.009 +ATOM 375 CB ALA A 194 45.027 4.165 30.593 0.002 +ATOM 376 CA ALA A 195 48.672 5.206 28.937 0.007 +ATOM 377 CB ALA A 195 49.054 4.679 28.552 0.003 +ATOM 378 CA ILE A 196 47.492 7.696 26.352 0.004 +ATOM 379 CB ILE A 196 46.973 6.972 24.803 0.002 +ATOM 380 CA GLU A 197 45.242 9.271 28.939 0.007 +ATOM 381 CB GLU A 197 43.259 8.390 29.297 0.013 +ATOM 382 CA ALA A 198 47.982 9.071 31.576 0.010 +ATOM 383 CB ALA A 198 48.588 8.644 31.717 0.005 +ATOM 384 CA LYS A 199 50.473 11.180 29.489 0.005 +ATOM 385 CB LYS A 199 52.301 9.582 28.497 0.005 +ATOM 386 CA MET A 200 47.863 13.489 28.056 0.001 +ATOM 387 CB MET A 200 46.186 13.030 26.736 0.004 +ATOM 388 CA GLN A 201 47.389 14.510 31.644 0.001 +ATOM 389 CB GLN A 201 46.794 13.518 33.553 0.000 +ATOM 390 CA GLU A 202 51.147 14.816 31.965 0.001 +ATOM 391 CB GLU A 202 53.275 14.106 31.848 0.000 +ATOM 392 CA LEU A 203 51.055 17.293 29.091 0.000 +ATOM 393 CB LEU A 203 50.996 16.963 27.181 0.001 +ATOM 394 CA ALA A 204 48.170 19.067 30.804 0.003 +ATOM 395 CB ALA A 204 47.512 18.734 30.899 0.009 +ATOM 396 CA GLN A 205 50.123 19.058 34.035 0.003 +ATOM 397 CB GLN A 205 49.514 17.383 35.335 0.001 +ATOM 398 CA VAL A 206 52.968 21.017 32.516 0.006 +ATOM 399 CB VAL A 206 53.885 19.966 32.234 0.007 +ATOM 400 CA SER A 207 51.589 23.252 29.730 0.003 +ATOM 401 CB SER A 207 51.438 22.473 28.847 0.005 +ATOM 402 CA GLN A 208 50.110 25.820 32.054 0.000 +ATOM 403 CB GLN A 208 49.209 26.227 34.035 0.002 +ATOM 404 CA LYS A 209 52.431 28.637 30.888 0.002 +ATOM 405 CB LYS A 209 53.901 30.770 30.921 0.003 +ATOM 406 CA LEU A 210 52.258 27.651 27.201 0.001 +ATOM 407 CB LEU A 210 52.207 26.886 25.409 0.006 +ATOM 408 CA MET A 211 48.467 27.927 27.298 0.005 +ATOM 409 CB MET A 211 47.889 25.813 26.952 0.001 +ATOM 410 CA GLU A 212 48.802 31.362 28.835 0.004 +ATOM 411 CB GLU A 212 50.103 32.649 30.012 0.006 +ATOM 412 CA ILE A 213 51.047 32.311 25.922 0.008 +ATOM 413 CB ILE A 213 52.760 32.326 26.219 0.002 +ATOM 414 CA ALA A 214 49.053 30.403 23.307 0.002 +ATOM 415 CB ALA A 214 48.998 29.686 23.235 0.017 +ATOM 416 CA GLN A 215 45.883 32.045 24.584 0.006 +ATOM 417 CB GLN A 215 44.498 33.084 25.965 0.002 +TER +ATOM 418 CA ASN B 1 35.777 17.400 12.175 0.002 +ATOM 419 CB ASN B 1 35.755 18.997 12.759 0.004 +ATOM 420 CA ARG B 2 36.572 13.823 11.252 0.002 +ATOM 421 CB ARG B 2 35.659 11.620 13.067 0.002 +ATOM 422 CA LEU B 3 39.913 13.173 9.511 0.005 +ATOM 423 CB LEU B 3 41.082 14.468 10.520 0.001 +ATOM 424 CA LEU B 4 40.300 9.972 7.428 0.005 +ATOM 425 CB LEU B 4 38.549 9.711 8.440 0.010 +ATOM 426 CA LEU B 5 43.767 9.103 6.140 0.005 +ATOM 427 CB LEU B 5 44.608 8.023 7.434 0.001 +ATOM 428 CA THR B 6 46.084 8.858 3.194 0.003 +ATOM 429 CB THR B 6 46.982 9.693 2.689 0.004 +ATOM 430 CA GLY B 7 47.091 5.665 1.433 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.20 ENERGY 1.10648E+01 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.019 +ATOM 2 CB VAL A 1 2.606 0.607 -0.278 0.028 +ATOM 3 CA LEU A 2 3.500 -3.757 0.000 0.029 +ATOM 4 CB LEU A 2 2.850 -5.352 -0.843 0.003 +ATOM 5 CA LEU A 3 7.246 -3.628 0.828 0.045 +ATOM 6 CB LEU A 3 7.933 -4.594 -0.957 0.027 +ATOM 7 CA LEU A 4 10.080 -1.101 0.430 0.001 +ATOM 8 CB LEU A 4 9.735 0.072 1.862 0.007 +ATOM 9 CA ASP A 5 13.548 -1.273 -1.160 0.000 +ATOM 10 CB ASP A 5 13.351 -1.022 -2.835 0.003 +ATOM 11 CA VAL A 6 15.948 -0.839 1.735 0.003 +ATOM 12 CB VAL A 6 15.144 -1.254 2.820 0.018 +ATOM 13 CA THR A 7 19.653 -0.972 2.555 0.005 +ATOM 14 CB THR A 7 20.392 0.189 2.790 0.001 +ATOM 15 CA PRO A 8 20.199 -4.004 4.777 0.000 +ATOM 16 CB PRO A 8 20.678 -4.471 3.635 0.001 +ATOM 17 CA LEU A 9 23.504 -2.783 6.208 0.003 +ATOM 18 CB LEU A 9 24.503 -4.395 6.572 0.004 +ATOM 19 CA SER A 10 25.139 0.575 6.931 0.006 +ATOM 20 CB SER A 10 25.156 0.788 8.094 0.006 +ATOM 21 CA LEU A 11 27.168 2.272 4.169 0.011 +ATOM 22 CB LEU A 11 26.261 1.606 2.549 0.003 +ATOM 23 CA GLY A 12 30.580 3.553 5.098 0.003 +ATOM 24 CA ILE A 13 33.950 5.294 5.155 0.005 +ATOM 25 CB ILE A 13 33.387 6.728 6.024 0.000 +ATOM 26 CA GLU A 14 37.214 4.823 7.060 0.038 +ATOM 27 CB GLU A 14 38.912 3.514 7.290 0.014 +ATOM 28 CA THR A 15 38.876 6.402 10.172 0.004 +ATOM 29 CB THR A 15 38.443 6.793 11.597 0.040 +ATOM 30 CA MET A 16 42.268 7.774 11.444 0.003 +ATOM 31 CB MET A 16 42.719 9.714 12.140 0.000 +ATOM 32 CA GLY A 17 42.914 4.681 13.564 0.003 +ATOM 33 CA GLY A 18 40.339 2.432 11.895 0.008 +ATOM 34 CA VAL A 19 36.631 3.145 12.551 0.003 +ATOM 35 CB VAL A 19 35.986 3.974 13.542 0.002 +ATOM 36 CA MET A 20 33.981 3.050 9.808 0.010 +ATOM 37 CB MET A 20 32.190 2.206 9.101 0.003 +ATOM 38 CA THR A 21 31.880 6.229 10.408 0.014 +ATOM 39 CB THR A 21 30.621 6.943 10.936 0.028 +ATOM 40 CA THR A 22 28.648 5.725 8.495 0.003 +ATOM 41 CB THR A 22 27.639 5.067 9.201 0.001 +ATOM 42 CA LEU A 23 27.112 7.868 5.783 0.004 +ATOM 43 CB LEU A 23 28.613 8.821 4.958 0.001 +ATOM 44 CA ILE A 24 24.150 5.548 5.189 0.008 +ATOM 45 CB ILE A 24 23.616 5.759 3.491 0.003 +ATOM 46 CA ALA A 25 22.259 3.813 8.039 0.002 +ATOM 47 CB ALA A 25 21.905 4.339 8.460 0.005 +ATOM 48 CA LYS A 26 20.621 0.463 8.628 0.002 +ATOM 49 CB LYS A 26 20.499 -1.523 10.154 0.003 +ATOM 50 CA ASN A 27 17.294 -0.201 6.921 0.006 +ATOM 51 CB ASN A 27 17.035 -1.339 8.095 0.003 +ATOM 52 CA THR A 28 17.428 3.133 5.106 0.011 +ATOM 53 CB THR A 28 18.347 4.167 5.244 0.003 +ATOM 54 CA THR A 29 14.978 3.260 2.199 0.006 +ATOM 55 CB THR A 29 13.658 3.627 2.425 0.005 +ATOM 56 CA ILE A 30 16.424 3.629 -1.354 0.008 +ATOM 57 CB ILE A 30 17.539 2.327 -1.848 0.005 +ATOM 58 CA PRO A 31 16.628 6.894 -3.272 0.002 +ATOM 59 CB PRO A 31 15.645 6.584 -4.197 0.001 +ATOM 60 CA THR A 32 19.202 8.352 -0.846 0.010 +ATOM 61 CB THR A 32 19.256 7.507 0.298 0.001 +ATOM 62 CA LYS A 33 21.730 11.169 -1.062 0.004 +ATOM 63 CB LYS A 33 22.517 12.813 -2.758 0.000 +ATOM 64 CA HIS A 34 23.550 11.493 2.237 0.005 +ATOM 65 CB HIS A 34 22.198 10.523 3.488 0.000 +ATOM 66 CA SER A 35 26.517 13.760 2.964 0.008 +ATOM 67 CB SER A 35 26.533 14.351 1.945 0.027 +ATOM 68 CA GLN A 36 29.510 14.311 5.255 0.006 +ATOM 69 CB GLN A 36 29.784 13.533 7.253 0.021 +ATOM 70 CA VAL A 37 32.399 16.764 6.088 0.001 +ATOM 71 CB VAL A 37 32.749 18.172 5.612 0.025 +ATOM 72 CA PHE A 38 35.724 15.009 6.999 0.013 +ATOM 73 CB PHE A 38 34.692 13.271 6.100 0.001 +ATOM 74 CA SER A 39 39.296 16.287 6.620 0.001 +ATOM 75 CB SER A 39 39.729 17.401 6.494 0.004 +ATOM 76 CA THR A 40 42.923 15.380 5.898 0.006 +ATOM 77 CB THR A 40 43.899 16.159 5.338 0.010 +ATOM 78 CA ALA A 41 44.660 13.964 8.975 0.088 +ATOM 79 CB ALA A 41 44.615 13.174 8.825 0.010 +ATOM 80 CA GLU A 42 47.949 15.951 8.705 0.056 +ATOM 81 CB GLU A 42 49.481 14.231 7.633 0.011 +ATOM 82 CA ASP A 43 50.286 18.705 7.424 0.009 +ATOM 83 CB ASP A 43 50.351 19.425 8.912 0.012 +ATOM 84 CA ASN A 44 50.540 18.718 3.635 0.004 +ATOM 85 CB ASN A 44 51.923 19.361 2.859 0.004 +ATOM 86 CA GLN A 45 48.579 15.505 3.302 0.006 +ATOM 87 CB GLN A 45 47.387 13.827 4.089 0.004 +ATOM 88 CA SER A 46 48.838 15.873 -0.481 0.015 +ATOM 89 CB SER A 46 49.357 15.728 -1.543 0.010 +ATOM 90 CA ALA A 47 46.147 13.418 -1.621 0.003 +ATOM 91 CB ALA A 47 46.318 13.407 -2.342 0.009 +ATOM 92 CA VAL A 48 45.257 9.683 -1.452 0.027 +ATOM 93 CB VAL A 48 44.539 10.292 -0.549 0.023 +ATOM 94 CA SER A 49 42.353 7.839 0.342 0.013 +ATOM 95 CB SER A 49 42.923 6.961 0.738 0.001 +ATOM 96 CA ILE A 50 38.930 6.183 0.571 0.013 +ATOM 97 CB ILE A 50 37.924 7.518 -0.135 0.002 +ATOM 98 CA HIS A 51 37.925 2.616 1.446 0.027 +ATOM 99 CB HIS A 51 38.407 1.082 2.587 0.002 +ATOM 100 CA VAL A 52 34.203 1.852 1.150 0.004 +ATOM 101 CB VAL A 52 33.094 2.496 0.385 0.018 +ATOM 102 CA LEU A 53 32.579 -0.413 3.802 0.006 +ATOM 103 CB LEU A 53 34.012 -0.860 5.049 0.001 +ATOM 104 CA GLN A 54 29.145 -2.017 3.891 0.005 +ATOM 105 CB GLN A 54 27.736 -3.505 3.101 0.012 +ATOM 106 CA GLY A 55 28.296 -2.212 7.652 0.001 +ATOM 107 CA GLU A 56 27.738 -2.773 11.427 0.006 +ATOM 108 CB GLU A 56 25.513 -2.410 11.244 0.002 +ATOM 109 CA ARG A 57 31.239 -3.042 12.860 0.004 +ATOM 110 CB ARG A 57 32.019 -5.626 14.184 0.001 +ATOM 111 CA LYS A 58 33.052 0.025 14.219 0.006 +ATOM 112 CB LYS A 58 31.081 0.399 15.935 0.003 +ATOM 113 CA ARG A 59 36.506 -1.513 13.540 0.001 +ATOM 114 CB ARG A 59 38.568 -2.987 15.096 0.006 +ATOM 115 CA ALA A 60 36.619 -0.774 9.837 0.003 +ATOM 116 CB ALA A 60 37.028 -0.299 9.497 0.018 +ATOM 117 CA ALA A 61 38.479 -3.989 9.193 0.002 +ATOM 118 CB ALA A 61 39.127 -3.966 9.551 0.005 +ATOM 119 CA ASP A 62 35.489 -5.904 10.539 0.002 +ATOM 120 CB ASP A 62 35.928 -6.014 12.175 0.006 +ATOM 121 CA ASN A 63 33.164 -4.606 7.862 0.011 +ATOM 122 CB ASN A 63 32.593 -3.302 8.746 0.000 +ATOM 123 CA LYS A 64 32.958 -5.598 4.192 0.003 +ATOM 124 CB LYS A 64 32.237 -6.876 2.098 0.003 +ATOM 125 CA SER A 65 35.194 -3.381 2.078 0.001 +ATOM 126 CB SER A 65 36.258 -3.411 1.648 0.005 +ATOM 127 CA LEU A 66 33.216 -2.631 -1.094 0.004 +ATOM 128 CB LEU A 66 31.344 -2.611 -0.523 0.002 +ATOM 129 CA GLY A 67 36.189 -0.842 -2.720 0.015 +ATOM 130 CA GLN A 68 38.923 1.822 -2.786 0.001 +ATOM 131 CB GLN A 68 40.681 1.827 -1.444 0.006 +ATOM 132 CA PHE A 69 39.289 5.473 -3.863 0.006 +ATOM 133 CB PHE A 69 37.624 6.791 -4.680 0.002 +ATOM 134 CA ASN A 70 41.838 8.281 -4.458 0.002 +ATOM 135 CB ASN A 70 43.219 7.445 -3.912 0.006 +ATOM 136 CA LEU A 71 41.132 11.929 -5.072 0.010 +ATOM 137 CB LEU A 71 40.247 13.577 -4.558 0.008 +ATOM 138 CA ASP A 72 44.419 13.769 -5.401 0.007 +ATOM 139 CB ASP A 72 45.323 13.278 -6.692 0.007 +ATOM 140 CA GLY A 73 45.898 17.227 -5.668 0.012 +ATOM 141 CA ILE A 74 45.135 18.926 -2.361 0.006 +ATOM 142 CB ILE A 74 46.052 18.631 -0.778 0.000 +ATOM 143 CA ASN A 75 46.866 22.320 -1.985 0.002 +ATOM 144 CB ASN A 75 46.256 22.956 -3.389 0.011 +ATOM 145 CA PRO A 76 49.238 22.486 0.955 0.005 +ATOM 146 CB PRO A 76 49.970 23.029 -0.053 0.007 +ATOM 147 CA ALA A 77 47.263 23.204 4.135 0.006 +ATOM 148 CB ALA A 77 46.519 23.146 4.021 0.007 +ATOM 149 CA PRO A 78 47.423 22.411 7.880 0.021 +ATOM 150 CB PRO A 78 47.180 23.798 7.934 0.002 +ATOM 151 CA ARG A 79 45.774 19.338 9.439 0.003 +ATOM 152 CB ARG A 79 45.678 17.669 11.887 0.001 +ATOM 153 CA GLY A 80 41.972 19.412 9.494 0.003 +ATOM 154 CA MET A 81 41.523 22.432 7.214 0.005 +ATOM 155 CB MET A 81 42.424 24.295 7.774 0.004 +ATOM 156 CA PRO A 82 40.614 20.982 3.773 0.017 +ATOM 157 CB PRO A 82 41.989 20.678 3.695 0.007 +ATOM 158 CA GLN A 83 36.939 20.078 3.604 0.008 +ATOM 159 CB GLN A 83 36.304 22.161 3.306 0.006 +ATOM 160 CA ILE A 84 36.529 17.769 0.622 0.002 +ATOM 161 CB ILE A 84 37.759 16.507 0.436 0.003 +ATOM 162 CA GLU A 85 32.886 16.932 -0.054 0.004 +ATOM 163 CB GLU A 85 30.880 17.702 -0.396 0.001 +ATOM 164 CA VAL A 86 30.954 13.654 0.363 0.006 +ATOM 165 CB VAL A 86 31.446 12.478 -0.179 0.003 +ATOM 166 CA THR A 87 27.769 11.987 -1.055 0.009 +ATOM 167 CB THR A 87 27.165 13.061 -1.910 0.019 +ATOM 168 CA PHE A 88 26.857 8.259 -0.640 0.013 +ATOM 169 CB PHE A 88 28.350 7.053 0.482 0.001 +ATOM 170 CA ASP A 89 24.229 8.204 -3.371 0.001 +ATOM 171 CB ASP A 89 23.520 9.094 -4.726 0.000 +ATOM 172 CA ILE A 90 21.998 5.158 -3.996 0.007 +ATOM 173 CB ILE A 90 22.175 3.959 -2.657 0.001 +ATOM 174 CA ASP A 91 19.703 5.473 -7.036 0.009 +ATOM 175 CB ASP A 91 20.466 4.898 -8.384 0.002 +ATOM 176 CA ALA A 92 16.481 3.654 -7.808 0.005 +ATOM 177 CB ALA A 92 15.956 3.901 -8.283 0.001 +ATOM 178 CA ASP A 93 18.323 0.901 -9.634 0.004 +ATOM 179 CB ASP A 93 18.425 1.295 -11.267 0.003 +ATOM 180 CA GLY A 94 20.139 0.121 -6.413 0.001 +ATOM 181 CA ILE A 95 23.404 1.746 -7.557 0.007 +ATOM 182 CB ILE A 95 23.672 1.499 -9.301 0.003 +ATOM 183 CA LEU A 96 25.870 3.130 -5.004 0.003 +ATOM 184 CB LEU A 96 26.723 3.250 -3.250 0.002 +ATOM 185 CA HIS A 97 27.528 6.252 -6.397 0.025 +ATOM 186 CB HIS A 97 26.398 6.286 -8.130 0.000 +ATOM 187 CA VAL A 98 30.428 7.760 -4.417 0.025 +ATOM 188 CB VAL A 98 31.209 7.257 -3.283 0.012 +ATOM 189 CA SER A 99 32.155 11.151 -4.833 0.014 +ATOM 190 CB SER A 99 31.620 11.871 -5.567 0.002 +ATOM 191 CA ALA A 100 34.905 13.687 -4.034 0.004 +ATOM 192 CB ALA A 100 35.459 13.914 -4.469 0.007 +ATOM 193 CA LYS A 101 35.281 17.431 -3.689 0.001 +ATOM 194 CB LYS A 101 33.269 18.302 -4.954 0.000 +ATOM 195 CA ASP A 102 36.149 21.098 -4.333 0.019 +ATOM 196 CB ASP A 102 36.814 22.639 -4.710 0.001 +ATOM 197 CA LYS A 103 35.612 23.655 -1.580 0.023 +ATOM 198 CB LYS A 103 33.751 22.259 -0.404 0.002 +ATOM 199 CA ASN A 104 39.156 24.425 -2.670 0.006 +ATOM 200 CB ASN A 104 40.724 24.818 -2.633 0.017 +ATOM 201 CA SER A 105 40.448 23.058 -6.063 0.016 +ATOM 202 CB SER A 105 41.207 22.367 -6.669 0.014 +ATOM 203 CA GLY A 106 37.542 21.658 -8.131 0.003 +ATOM 204 CA LYS A 107 38.717 18.036 -7.956 0.001 +ATOM 205 CB LYS A 107 41.146 18.272 -8.604 0.008 +ATOM 206 CA GLU A 108 36.119 15.278 -8.354 0.005 +ATOM 207 CB GLU A 108 33.922 14.817 -8.178 0.001 +ATOM 208 CA GLN A 109 36.587 11.516 -7.835 0.016 +ATOM 209 CB GLN A 109 38.597 10.977 -8.783 0.005 +ATOM 210 CA LYS A 110 33.963 8.846 -8.653 0.003 +ATOM 211 CB LYS A 110 31.786 9.835 -9.280 0.006 +ATOM 212 CA ILE A 111 33.458 5.249 -7.541 0.010 +ATOM 213 CB ILE A 111 33.983 4.226 -6.152 0.001 +ATOM 214 CA THR A 112 30.348 3.379 -8.678 0.013 +ATOM 215 CB THR A 112 29.657 3.783 -9.804 0.004 +ATOM 216 CA ILE A 113 29.196 0.027 -7.246 0.006 +ATOM 217 CB ILE A 113 29.910 0.193 -5.603 0.002 +ATOM 218 CA LYS A 114 26.634 -2.400 -8.655 0.004 +ATOM 219 CB LYS A 114 27.769 -4.213 -9.999 0.009 +ATOM 220 CA ALA A 115 23.675 -3.151 -6.403 0.007 +ATOM 221 CB ALA A 115 23.057 -2.958 -6.768 0.011 +ATOM 222 CA SER A 116 24.609 -6.811 -6.375 0.003 +ATOM 223 CB SER A 116 25.006 -7.297 -7.358 0.002 +ATOM 224 CA SER A 117 27.941 -5.972 -4.673 0.001 +ATOM 225 CB SER A 117 28.647 -5.322 -5.306 0.003 +ATOM 226 CA GLY A 118 28.336 -6.160 -0.892 0.003 +ATOM 227 CA LEU A 119 27.397 -8.973 1.476 0.016 +ATOM 228 CB LEU A 119 28.232 -8.755 3.220 0.004 +ATOM 229 CA ASN A 120 25.085 -11.806 0.492 0.085 +ATOM 230 CB ASN A 120 25.427 -13.362 0.782 0.013 +ATOM 231 CA GLU A 121 22.085 -11.793 2.957 0.068 +ATOM 232 CB GLU A 121 20.038 -12.947 1.952 0.047 +ATOM 233 CA ASP A 122 23.437 -14.799 4.896 0.006 +ATOM 234 CB ASP A 122 22.866 -16.332 4.525 0.004 +ATOM 235 CA GLU A 123 26.492 -12.703 5.331 0.029 +ATOM 236 CB GLU A 123 27.720 -12.999 3.541 0.007 +ATOM 237 CA ILE A 124 24.504 -9.572 5.936 0.043 +ATOM 238 CB ILE A 124 23.044 -9.250 4.948 0.006 +ATOM 239 CA GLN A 125 22.838 -11.359 8.982 0.041 +ATOM 240 CB GLN A 125 21.427 -13.359 8.737 0.028 +ATOM 241 CA LYS A 126 26.230 -12.524 10.103 0.024 +ATOM 242 CB LYS A 126 28.485 -13.522 10.003 0.006 +ATOM 243 CA MET A 127 26.803 -8.804 9.901 0.038 +ATOM 244 CB MET A 127 29.068 -9.074 9.860 0.018 +ATOM 245 CA VAL A 128 24.117 -8.189 12.671 0.020 +ATOM 246 CB VAL A 128 22.784 -8.010 12.312 0.013 +ATOM 247 CA ARG A 129 24.900 -11.525 14.315 0.008 +ATOM 248 CB ARG A 129 24.077 -14.069 12.960 0.002 +ATOM 249 CA ASP A 130 28.455 -10.593 15.103 0.036 +ATOM 250 CB ASP A 130 29.463 -11.577 14.195 0.004 +ATOM 251 CA ALA A 131 27.949 -6.831 15.378 0.062 +ATOM 252 CB ALA A 131 27.470 -6.369 14.971 0.038 +ATOM 253 CA GLU A 132 26.023 -7.234 18.738 0.082 +ATOM 254 CB GLU A 132 23.745 -8.229 18.404 0.052 +ATOM 255 CA ALA A 133 28.274 -10.179 19.797 0.019 +ATOM 256 CB ALA A 133 28.218 -10.825 19.379 0.003 +ATOM 257 CA ASN A 134 31.063 -7.678 19.909 0.091 +ATOM 258 CB ASN A 134 31.766 -8.694 18.878 0.006 +ATOM 259 CA ALA A 135 28.814 -4.676 20.637 0.047 +ATOM 260 CB ALA A 135 28.116 -4.687 20.949 0.010 +ATOM 261 CA GLU A 136 30.836 -3.561 23.761 0.056 +ATOM 262 CB GLU A 136 31.175 -5.359 25.464 0.039 +ATOM 263 CA ALA A 137 34.104 -4.572 22.034 0.007 +ATOM 264 CB ALA A 137 34.293 -5.253 21.751 0.008 +ATOM 265 CA ASP A 138 33.144 -1.964 19.513 0.019 +ATOM 266 CB ASP A 138 32.514 -2.947 18.228 0.001 +ATOM 267 CA ARG A 139 32.280 0.301 22.465 0.013 +ATOM 268 CB ARG A 139 30.377 1.481 24.463 0.001 +ATOM 269 CA LYS A 140 35.858 -0.177 23.693 0.006 +ATOM 270 CB LYS A 140 36.158 -1.343 26.009 0.004 +ATOM 271 CA PHE A 141 37.567 -0.237 20.248 0.054 +ATOM 272 CB PHE A 141 38.024 0.377 18.058 0.006 +ATOM 273 CA GLU A 142 36.263 3.336 19.531 0.045 +ATOM 274 CB GLU A 142 33.784 3.755 19.833 0.037 +ATOM 275 CA GLU A 143 36.659 4.244 23.179 0.001 +ATOM 276 CB GLU A 143 36.194 3.785 25.260 0.006 +ATOM 277 CA LEU A 144 40.338 4.112 22.520 0.006 +ATOM 278 CB LEU A 144 41.710 2.711 22.152 0.006 +ATOM 279 CA VAL A 145 39.955 5.746 19.081 0.003 +ATOM 280 CB VAL A 145 39.845 5.167 17.771 0.003 +ATOM 281 CA GLN A 146 38.494 8.936 20.468 0.015 +ATOM 282 CB GLN A 146 36.732 10.011 21.330 0.005 +ATOM 283 CA THR A 147 40.682 8.825 23.562 0.014 +ATOM 284 CB THR A 147 41.467 8.077 24.383 0.003 +ATOM 285 CA ARG A 148 44.028 9.020 21.609 0.031 +ATOM 286 CB ARG A 148 44.350 7.016 19.103 0.010 +ATOM 287 CA ASN A 149 42.491 10.797 18.656 0.003 +ATOM 288 CB ASN A 149 41.760 10.179 17.215 0.008 +ATOM 289 CA GLN A 150 42.116 13.613 21.138 0.001 +ATOM 290 CB GLN A 150 40.412 13.250 22.460 0.001 +ATOM 291 CA GLY A 151 45.755 13.247 22.007 0.006 +ATOM 292 CA ASP A 152 46.838 13.461 18.374 0.000 +ATOM 293 CB ASP A 152 47.002 12.972 16.754 0.004 +ATOM 294 CA HIS A 153 45.143 16.859 18.464 0.001 +ATOM 295 CB HIS A 153 43.877 18.505 18.848 0.007 +ATOM 296 CA LEU A 154 46.994 17.539 21.728 0.004 +ATOM 297 CB LEU A 154 46.788 17.347 23.639 0.001 +ATOM 298 CA LEU A 155 50.279 16.451 20.113 0.002 +ATOM 299 CB LEU A 155 51.577 15.060 19.686 0.001 +ATOM 300 CA HIS A 156 49.719 18.424 16.910 0.001 +ATOM 301 CB HIS A 156 49.290 18.563 14.868 0.005 +ATOM 302 CA SER A 157 48.340 21.460 18.688 0.004 +ATOM 303 CB SER A 157 47.216 21.564 18.970 0.002 +ATOM 304 CA THR A 158 51.148 21.436 21.296 0.025 +ATOM 305 CB THR A 158 51.547 21.860 22.619 0.006 +ATOM 306 CA ARG A 159 53.873 20.481 18.840 0.091 +ATOM 307 CB ARG A 159 55.020 17.851 18.470 0.002 +ATOM 308 CA LYS A 160 53.964 23.893 17.093 0.139 +ATOM 309 CB LYS A 160 51.201 24.482 16.340 0.070 +ATOM 310 CA GLN A 161 52.093 25.736 19.765 0.026 +ATOM 311 CB GLN A 161 50.059 25.607 20.768 0.004 +ATOM 312 CA VAL A 162 55.172 25.772 21.893 0.049 +ATOM 313 CB VAL A 162 56.077 24.674 21.987 0.036 +ATOM 314 CA GLU A 163 57.349 26.508 18.729 0.075 +ATOM 315 CB GLU A 163 57.073 26.306 16.264 0.039 +ATOM 316 CA GLU A 164 55.508 29.888 18.066 0.017 +ATOM 317 CB GLU A 164 53.116 30.176 17.578 0.027 +ATOM 318 CA ALA A 165 55.878 30.679 21.773 0.002 +ATOM 319 CB ALA A 165 55.678 30.262 22.358 0.012 +ATOM 320 CA GLY A 166 59.549 30.419 20.886 0.004 +ATOM 321 CA ASP A 167 61.419 32.726 23.226 0.005 +ATOM 322 CB ASP A 167 62.859 33.188 22.417 0.006 +ATOM 323 CA LYS A 168 58.121 33.453 24.930 0.004 +ATOM 324 CB LYS A 168 56.322 34.692 23.643 0.001 +ATOM 325 CA LEU A 169 58.322 30.060 26.638 0.006 +ATOM 326 CB LEU A 169 57.680 28.224 26.205 0.005 +ATOM 327 CA PRO A 170 60.370 29.337 29.768 0.002 +ATOM 328 CB PRO A 170 59.339 29.947 30.366 0.003 +ATOM 329 CA ALA A 171 63.197 26.837 29.361 0.001 +ATOM 330 CB ALA A 171 63.910 26.964 29.519 0.007 +ATOM 331 CA ASP A 172 61.966 24.973 32.403 0.001 +ATOM 332 CB ASP A 172 62.605 25.551 33.850 0.002 +ATOM 333 CA ASP A 173 58.541 24.834 30.838 0.001 +ATOM 334 CB ASP A 173 57.728 26.171 31.570 0.001 +ATOM 335 CA LYS A 174 59.955 23.961 27.408 0.002 +ATOM 336 CB LYS A 174 60.958 24.204 25.087 0.000 +ATOM 337 CA THR A 175 61.822 20.943 28.745 0.001 +ATOM 338 CB THR A 175 63.005 21.023 29.479 0.003 +ATOM 339 CA ALA A 176 58.875 19.380 30.583 0.004 +ATOM 340 CB ALA A 176 58.565 19.703 31.210 0.000 +ATOM 341 CA ILE A 177 56.641 19.676 27.533 0.001 +ATOM 342 CB ILE A 177 56.105 21.214 28.352 0.003 +ATOM 343 CA GLU A 178 59.294 18.375 25.158 0.016 +ATOM 344 CB GLU A 178 60.149 19.793 23.651 0.005 +ATOM 345 CA SER A 179 59.546 15.348 27.338 0.002 +ATOM 346 CB SER A 179 60.257 15.457 28.237 0.005 +ATOM 347 CA ALA A 180 55.802 15.045 27.757 0.005 +ATOM 348 CB ALA A 180 55.407 15.464 28.226 0.019 +ATOM 349 CA LEU A 181 55.307 15.385 24.019 0.001 +ATOM 350 CB LEU A 181 54.861 17.104 23.248 0.003 +ATOM 351 CA THR A 182 57.742 12.595 23.315 0.005 +ATOM 352 CB THR A 182 59.132 12.564 23.283 0.007 +ATOM 353 CA ALA A 183 55.967 10.376 25.846 0.002 +ATOM 354 CB ALA A 183 55.967 10.508 26.579 0.005 +ATOM 355 CA LEU A 184 52.627 11.155 24.229 0.002 +ATOM 356 CB LEU A 184 51.053 12.287 24.030 0.006 +ATOM 357 CA GLU A 185 54.065 10.353 20.833 0.003 +ATOM 358 CB GLU A 185 55.215 10.987 19.004 0.002 +ATOM 359 CA THR A 186 55.149 6.957 22.140 0.004 +ATOM 360 CB THR A 186 56.315 6.651 22.833 0.009 +ATOM 361 CA ALA A 187 51.875 6.467 23.976 0.006 +ATOM 362 CB ALA A 187 51.630 6.937 24.490 0.001 +ATOM 363 CA LEU A 188 50.046 7.159 20.682 0.007 +ATOM 364 CB LEU A 188 49.414 8.983 20.478 0.009 +ATOM 365 CA LYS A 189 51.970 4.344 18.995 0.001 +ATOM 366 CB LYS A 189 54.079 5.249 17.950 0.004 +ATOM 367 CA GLY A 190 50.254 1.693 21.156 0.001 +ATOM 368 CA GLU A 191 46.910 0.355 22.390 0.010 +ATOM 369 CB GLU A 191 46.443 -0.613 20.366 0.001 +ATOM 370 CA ASP A 192 46.692 1.322 26.050 0.006 +ATOM 371 CB ASP A 192 47.455 1.124 27.564 0.001 +ATOM 372 CA LYS A 193 43.977 3.896 26.452 0.005 +ATOM 373 CB LYS A 193 41.594 4.374 26.989 0.008 +ATOM 374 CA ALA A 194 45.065 4.504 30.044 0.006 +ATOM 375 CB ALA A 194 45.037 4.019 30.606 0.002 +ATOM 376 CA ALA A 195 48.683 5.078 28.954 0.003 +ATOM 377 CB ALA A 195 49.061 4.548 28.570 0.006 +ATOM 378 CA ILE A 196 47.499 7.569 26.375 0.006 +ATOM 379 CB ILE A 196 46.980 6.853 24.829 0.002 +ATOM 380 CA GLU A 197 45.249 9.143 28.973 0.021 +ATOM 381 CB GLU A 197 43.257 8.253 29.334 0.014 +ATOM 382 CA ALA A 198 48.001 8.927 31.603 0.017 +ATOM 383 CB ALA A 198 48.588 8.491 31.748 0.003 +ATOM 384 CA LYS A 199 50.482 11.016 29.538 0.013 +ATOM 385 CB LYS A 199 52.301 9.442 28.537 0.008 +ATOM 386 CA MET A 200 47.868 13.358 28.097 0.004 +ATOM 387 CB MET A 200 46.192 12.898 26.779 0.003 +ATOM 388 CA GLN A 201 47.389 14.360 31.706 0.001 +ATOM 389 CB GLN A 201 46.802 13.362 33.605 0.001 +ATOM 390 CA GLU A 202 51.157 14.662 32.020 0.001 +ATOM 391 CB GLU A 202 53.280 13.954 31.902 0.000 +ATOM 392 CA LEU A 203 51.056 17.151 29.162 0.001 +ATOM 393 CB LEU A 203 50.999 16.830 27.248 0.001 +ATOM 394 CA ALA A 204 48.183 18.919 30.872 0.002 +ATOM 395 CB ALA A 204 47.511 18.583 30.968 0.007 +ATOM 396 CA GLN A 205 50.134 18.900 34.114 0.003 +ATOM 397 CB GLN A 205 49.521 17.214 35.403 0.002 +ATOM 398 CA VAL A 206 52.979 20.862 32.586 0.012 +ATOM 399 CB VAL A 206 53.885 19.815 32.304 0.010 +ATOM 400 CA SER A 207 51.593 23.104 29.815 0.003 +ATOM 401 CB SER A 207 51.444 22.341 28.936 0.004 +ATOM 402 CA GLN A 208 50.109 25.671 32.155 0.001 +ATOM 403 CB GLN A 208 49.212 26.068 34.136 0.002 +ATOM 404 CA LYS A 209 52.443 28.488 30.998 0.002 +ATOM 405 CB LYS A 209 53.905 30.623 31.037 0.003 +ATOM 406 CA LEU A 210 52.258 27.529 27.310 0.000 +ATOM 407 CB LEU A 210 52.207 26.759 25.520 0.009 +ATOM 408 CA MET A 211 48.478 27.782 27.403 0.013 +ATOM 409 CB MET A 211 47.894 25.680 27.053 0.000 +ATOM 410 CA GLU A 212 48.800 31.219 28.953 0.007 +ATOM 411 CB GLU A 212 50.106 32.511 30.143 0.006 +ATOM 412 CA ILE A 213 51.051 32.180 26.046 0.005 +ATOM 413 CB ILE A 213 52.768 32.200 26.351 0.003 +ATOM 414 CA ALA A 214 49.056 30.279 23.419 0.001 +ATOM 415 CB ALA A 214 48.992 29.566 23.347 0.018 +ATOM 416 CA GLN A 215 45.889 31.924 24.720 0.005 +ATOM 417 CB GLN A 215 44.504 32.957 26.092 0.001 +TER +ATOM 418 CA ASN B 1 35.784 17.332 12.232 0.004 +ATOM 419 CB ASN B 1 35.760 18.918 12.830 0.004 +ATOM 420 CA ARG B 2 36.584 13.756 11.306 0.003 +ATOM 421 CB ARG B 2 35.667 11.546 13.114 0.002 +ATOM 422 CA LEU B 3 39.919 13.116 9.565 0.012 +ATOM 423 CB LEU B 3 41.087 14.403 10.571 0.002 +ATOM 424 CA LEU B 4 40.301 9.929 7.473 0.013 +ATOM 425 CB LEU B 4 38.565 9.660 8.474 0.016 +ATOM 426 CA LEU B 5 43.771 9.064 6.168 0.006 +ATOM 427 CB LEU B 5 44.615 7.973 7.462 0.000 +ATOM 428 CA THR B 6 46.078 8.814 3.228 0.005 +ATOM 429 CB THR B 6 46.996 9.663 2.723 0.009 +ATOM 430 CA GLY B 7 47.107 5.634 1.450 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.30 ENERGY -1.44361E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 LYS 174 GLY 190 1 16 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 41 ASP 43 0 +SHEET 2 B5 2 PRO 78 GLY 80 -1 N GLY 80 O ALA 41 +SHEET 1 B6 2 SER 49 HIS 51 0 +SHEET 2 B6 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B7 2 VAL 52 GLN 54 0 +SHEET 2 B7 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B8 2 ILE 95 SER 99 0 +SHEET 2 B8 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.024 +ATOM 2 CB VAL A 1 2.607 0.601 -0.282 0.033 +ATOM 3 CA LEU A 2 3.512 -3.792 0.000 0.049 +ATOM 4 CB LEU A 2 2.855 -5.374 -0.870 0.004 +ATOM 5 CA LEU A 3 7.263 -3.673 0.760 0.084 +ATOM 6 CB LEU A 3 7.928 -4.605 -0.971 0.044 +ATOM 7 CA LEU A 4 10.082 -1.130 0.420 0.002 +ATOM 8 CB LEU A 4 9.737 0.043 1.867 0.011 +ATOM 9 CA ASP A 5 13.548 -1.294 -1.166 0.001 +ATOM 10 CB ASP A 5 13.359 -1.027 -2.845 0.003 +ATOM 11 CA VAL A 6 15.953 -0.872 1.725 0.002 +ATOM 12 CB VAL A 6 15.151 -1.290 2.798 0.015 +ATOM 13 CA THR A 7 19.654 -1.006 2.542 0.006 +ATOM 14 CB THR A 7 20.396 0.148 2.786 0.001 +ATOM 15 CA PRO A 8 20.204 -4.046 4.759 0.001 +ATOM 16 CB PRO A 8 20.681 -4.518 3.611 0.001 +ATOM 17 CA LEU A 9 23.507 -2.847 6.184 0.003 +ATOM 18 CB LEU A 9 24.505 -4.459 6.541 0.003 +ATOM 19 CA SER A 10 25.154 0.512 6.934 0.009 +ATOM 20 CB SER A 10 25.166 0.716 8.090 0.010 +ATOM 21 CA LEU A 11 27.148 2.214 4.179 0.014 +ATOM 22 CB LEU A 11 26.263 1.570 2.559 0.003 +ATOM 23 CA GLY A 12 30.591 3.497 5.118 0.004 +ATOM 24 CA ILE A 13 33.961 5.244 5.177 0.009 +ATOM 25 CB ILE A 13 33.390 6.670 6.058 0.000 +ATOM 26 CA GLU A 14 37.206 4.770 7.092 0.062 +ATOM 27 CB GLU A 14 38.927 3.442 7.312 0.020 +ATOM 28 CA THR A 15 38.888 6.340 10.230 0.008 +ATOM 29 CB THR A 15 38.458 6.704 11.612 0.061 +ATOM 30 CA MET A 16 42.260 7.660 11.474 0.007 +ATOM 31 CB MET A 16 42.722 9.620 12.192 0.000 +ATOM 32 CA GLY A 17 42.924 4.595 13.595 0.002 +ATOM 33 CA GLY A 18 40.343 2.333 11.904 0.008 +ATOM 34 CA VAL A 19 36.633 3.042 12.574 0.006 +ATOM 35 CB VAL A 19 35.989 3.874 13.559 0.000 +ATOM 36 CA MET A 20 33.996 2.986 9.823 0.017 +ATOM 37 CB MET A 20 32.189 2.130 9.109 0.005 +ATOM 38 CA THR A 21 31.864 6.151 10.447 0.020 +ATOM 39 CB THR A 21 30.640 6.844 10.974 0.052 +ATOM 40 CA THR A 22 28.649 5.643 8.521 0.004 +ATOM 41 CB THR A 22 27.641 4.992 9.228 0.001 +ATOM 42 CA LEU A 23 27.119 7.813 5.819 0.004 +ATOM 43 CB LEU A 23 28.615 8.771 5.004 0.002 +ATOM 44 CA ILE A 24 24.163 5.495 5.217 0.011 +ATOM 45 CB ILE A 24 23.621 5.720 3.523 0.002 +ATOM 46 CA ALA A 25 22.272 3.752 8.059 0.005 +ATOM 47 CB ALA A 25 21.916 4.265 8.482 0.006 +ATOM 48 CA LYS A 26 20.619 0.393 8.624 0.002 +ATOM 49 CB LYS A 26 20.504 -1.608 10.148 0.005 +ATOM 50 CA ASN A 27 17.311 -0.267 6.917 0.005 +ATOM 51 CB ASN A 27 17.036 -1.411 8.081 0.003 +ATOM 52 CA THR A 28 17.430 3.094 5.122 0.013 +ATOM 53 CB THR A 28 18.350 4.112 5.269 0.003 +ATOM 54 CA THR A 29 14.993 3.220 2.195 0.006 +ATOM 55 CB THR A 29 13.668 3.587 2.438 0.006 +ATOM 56 CA ILE A 30 16.424 3.602 -1.312 0.007 +ATOM 57 CB ILE A 30 17.543 2.309 -1.831 0.006 +ATOM 58 CA PRO A 31 16.645 6.901 -3.245 0.002 +ATOM 59 CB PRO A 31 15.652 6.586 -4.162 0.002 +ATOM 60 CA THR A 32 19.196 8.314 -0.801 0.014 +ATOM 61 CB THR A 32 19.258 7.482 0.334 0.002 +ATOM 62 CA LYS A 33 21.733 11.149 -1.005 0.003 +ATOM 63 CB LYS A 33 22.522 12.804 -2.690 0.000 +ATOM 64 CA HIS A 34 23.563 11.458 2.293 0.006 +ATOM 65 CB HIS A 34 22.203 10.478 3.545 0.001 +ATOM 66 CA SER A 35 26.526 13.722 3.044 0.013 +ATOM 67 CB SER A 35 26.542 14.315 2.038 0.029 +ATOM 68 CA GLN A 36 29.523 14.269 5.325 0.014 +ATOM 69 CB GLN A 36 29.799 13.460 7.334 0.025 +ATOM 70 CA VAL A 37 32.403 16.701 6.170 0.004 +ATOM 71 CB VAL A 37 32.749 18.099 5.717 0.044 +ATOM 72 CA PHE A 38 35.732 14.958 7.087 0.022 +ATOM 73 CB PHE A 38 34.697 13.209 6.169 0.003 +ATOM 74 CA SER A 39 39.307 16.235 6.705 0.001 +ATOM 75 CB SER A 39 39.729 17.343 6.587 0.003 +ATOM 76 CA THR A 40 42.924 15.316 5.983 0.006 +ATOM 77 CB THR A 40 43.895 16.105 5.429 0.008 +ATOM 78 CA ALA A 41 44.682 13.901 9.049 0.153 +ATOM 79 CB ALA A 41 44.623 13.114 8.899 0.032 +ATOM 80 CA GLU A 42 47.984 15.832 8.758 0.109 +ATOM 81 CB GLU A 42 49.474 14.168 7.713 0.022 +ATOM 82 CA ASP A 43 50.276 18.635 7.540 0.008 +ATOM 83 CB ASP A 43 50.357 19.352 9.029 0.015 +ATOM 84 CA ASN A 44 50.553 18.677 3.740 0.006 +ATOM 85 CB ASN A 44 51.928 19.323 2.970 0.005 +ATOM 86 CA GLN A 45 48.585 15.467 3.378 0.010 +ATOM 87 CB GLN A 45 47.388 13.774 4.164 0.005 +ATOM 88 CA SER A 46 48.833 15.835 -0.398 0.018 +ATOM 89 CB SER A 46 49.360 15.707 -1.447 0.013 +ATOM 90 CA ALA A 47 46.150 13.394 -1.547 0.004 +ATOM 91 CB ALA A 47 46.319 13.402 -2.276 0.010 +ATOM 92 CA VAL A 48 45.274 9.670 -1.403 0.032 +ATOM 93 CB VAL A 48 44.547 10.271 -0.477 0.034 +ATOM 94 CA SER A 49 42.372 7.827 0.373 0.025 +ATOM 95 CB SER A 49 42.926 6.933 0.774 0.000 +ATOM 96 CA ILE A 50 38.940 6.158 0.603 0.029 +ATOM 97 CB ILE A 50 37.932 7.494 -0.093 0.003 +ATOM 98 CA HIS A 51 37.920 2.600 1.437 0.045 +ATOM 99 CB HIS A 51 38.414 1.040 2.596 0.006 +ATOM 100 CA VAL A 52 34.188 1.823 1.162 0.005 +ATOM 101 CB VAL A 52 33.111 2.464 0.404 0.026 +ATOM 102 CA LEU A 53 32.591 -0.454 3.788 0.008 +ATOM 103 CB LEU A 53 34.018 -0.910 5.038 0.003 +ATOM 104 CA GLN A 54 29.153 -2.058 3.882 0.009 +ATOM 105 CB GLN A 54 27.737 -3.554 3.073 0.012 +ATOM 106 CA GLY A 55 28.299 -2.286 7.649 0.001 +ATOM 107 CA GLU A 56 27.748 -2.854 11.395 0.009 +ATOM 108 CB GLU A 56 25.519 -2.494 11.229 0.001 +ATOM 109 CA ARG A 57 31.240 -3.135 12.840 0.004 +ATOM 110 CB ARG A 57 32.025 -5.727 14.152 0.001 +ATOM 111 CA LYS A 58 33.047 -0.079 14.218 0.012 +ATOM 112 CB LYS A 58 31.090 0.284 15.930 0.006 +ATOM 113 CA ARG A 59 36.501 -1.611 13.529 0.003 +ATOM 114 CB ARG A 59 38.572 -3.098 15.084 0.007 +ATOM 115 CA ALA A 60 36.624 -0.854 9.829 0.003 +ATOM 116 CB ALA A 60 37.021 -0.375 9.493 0.013 +ATOM 117 CA ALA A 61 38.483 -4.073 9.175 0.003 +ATOM 118 CB ALA A 61 39.130 -4.044 9.533 0.004 +ATOM 119 CA ASP A 62 35.491 -5.984 10.506 0.002 +ATOM 120 CB ASP A 62 35.937 -6.112 12.141 0.007 +ATOM 121 CA ASN A 63 33.167 -4.682 7.826 0.011 +ATOM 122 CB ASN A 63 32.596 -3.375 8.725 0.000 +ATOM 123 CA LYS A 64 32.965 -5.656 4.156 0.003 +ATOM 124 CB LYS A 64 32.243 -6.916 2.055 0.002 +ATOM 125 CA SER A 65 35.196 -3.418 2.059 0.001 +ATOM 126 CB SER A 65 36.263 -3.450 1.631 0.004 +ATOM 127 CA LEU A 66 33.228 -2.652 -1.113 0.002 +ATOM 128 CB LEU A 66 31.354 -2.632 -0.539 0.003 +ATOM 129 CA GLY A 67 36.183 -0.850 -2.735 0.017 +ATOM 130 CA GLN A 68 38.918 1.814 -2.786 0.001 +ATOM 131 CB GLN A 68 40.678 1.812 -1.439 0.005 +ATOM 132 CA PHE A 69 39.306 5.466 -3.830 0.011 +ATOM 133 CB PHE A 69 37.630 6.791 -4.640 0.002 +ATOM 134 CA ASN A 70 41.833 8.268 -4.411 0.003 +ATOM 135 CB ASN A 70 43.217 7.437 -3.873 0.008 +ATOM 136 CA LEU A 71 41.137 11.943 -5.007 0.010 +ATOM 137 CB LEU A 71 40.255 13.582 -4.478 0.008 +ATOM 138 CA ASP A 72 44.425 13.784 -5.321 0.006 +ATOM 139 CB ASP A 72 45.335 13.290 -6.624 0.009 +ATOM 140 CA GLY A 73 45.914 17.228 -5.590 0.019 +ATOM 141 CA ILE A 74 45.150 18.934 -2.238 0.007 +ATOM 142 CB ILE A 74 46.055 18.612 -0.677 0.001 +ATOM 143 CA ASN A 75 46.858 22.299 -1.871 0.002 +ATOM 144 CB ASN A 75 46.251 22.952 -3.268 0.013 +ATOM 145 CA PRO A 76 49.248 22.460 1.083 0.006 +ATOM 146 CB PRO A 76 49.975 23.001 0.081 0.008 +ATOM 147 CA ALA A 77 47.269 23.151 4.271 0.006 +ATOM 148 CB ALA A 77 46.531 23.099 4.152 0.008 +ATOM 149 CA PRO A 78 47.428 22.360 8.002 0.030 +ATOM 150 CB PRO A 78 47.187 23.724 8.064 0.004 +ATOM 151 CA ARG A 79 45.774 19.274 9.539 0.005 +ATOM 152 CB ARG A 79 45.680 17.578 11.984 0.001 +ATOM 153 CA GLY A 80 41.983 19.334 9.609 0.004 +ATOM 154 CA MET A 81 41.513 22.360 7.324 0.007 +ATOM 155 CB MET A 81 42.422 24.228 7.906 0.004 +ATOM 156 CA PRO A 82 40.648 20.949 3.904 0.024 +ATOM 157 CB PRO A 82 41.992 20.639 3.814 0.008 +ATOM 158 CA GLN A 83 36.941 20.018 3.706 0.007 +ATOM 159 CB GLN A 83 36.304 22.118 3.420 0.006 +ATOM 160 CA ILE A 84 36.530 17.744 0.716 0.004 +ATOM 161 CB ILE A 84 37.760 16.483 0.527 0.002 +ATOM 162 CA GLU A 85 32.901 16.900 0.047 0.005 +ATOM 163 CB GLU A 85 30.881 17.683 -0.299 0.003 +ATOM 164 CA VAL A 86 30.944 13.623 0.424 0.009 +ATOM 165 CB VAL A 86 31.445 12.453 -0.114 0.003 +ATOM 166 CA THR A 87 27.780 11.969 -0.992 0.020 +ATOM 167 CB THR A 87 27.177 13.033 -1.835 0.035 +ATOM 168 CA PHE A 88 26.857 8.260 -0.601 0.024 +ATOM 169 CB PHE A 88 28.358 7.027 0.519 0.001 +ATOM 170 CA ASP A 89 24.225 8.191 -3.341 0.003 +ATOM 171 CB ASP A 89 23.526 9.097 -4.676 0.001 +ATOM 172 CA ILE A 90 22.010 5.166 -3.964 0.012 +ATOM 173 CB ILE A 90 22.182 3.952 -2.639 0.002 +ATOM 174 CA ASP A 91 19.703 5.494 -7.002 0.013 +ATOM 175 CB ASP A 91 20.471 4.919 -8.363 0.002 +ATOM 176 CA ALA A 92 16.479 3.677 -7.781 0.005 +ATOM 177 CB ALA A 92 15.963 3.924 -8.264 0.000 +ATOM 178 CA ASP A 93 18.327 0.928 -9.628 0.005 +ATOM 179 CB ASP A 93 18.425 1.335 -11.266 0.003 +ATOM 180 CA GLY A 94 20.145 0.128 -6.405 0.001 +ATOM 181 CA ILE A 95 23.410 1.772 -7.554 0.006 +ATOM 182 CB ILE A 95 23.675 1.531 -9.292 0.003 +ATOM 183 CA LEU A 96 25.874 3.140 -4.989 0.003 +ATOM 184 CB LEU A 96 26.730 3.240 -3.236 0.002 +ATOM 185 CA HIS A 97 27.537 6.246 -6.363 0.035 +ATOM 186 CB HIS A 97 26.402 6.309 -8.097 0.000 +ATOM 187 CA VAL A 98 30.456 7.776 -4.357 0.023 +ATOM 188 CB VAL A 98 31.216 7.261 -3.241 0.010 +ATOM 189 CA SER A 99 32.153 11.151 -4.769 0.016 +ATOM 190 CB SER A 99 31.626 11.876 -5.506 0.001 +ATOM 191 CA ALA A 100 34.900 13.670 -3.956 0.004 +ATOM 192 CB ALA A 100 35.465 13.905 -4.394 0.011 +ATOM 193 CA LYS A 101 35.284 17.436 -3.597 0.001 +ATOM 194 CB LYS A 101 33.272 18.307 -4.855 0.001 +ATOM 195 CA ASP A 102 36.151 21.088 -4.215 0.027 +ATOM 196 CB ASP A 102 36.817 22.639 -4.589 0.002 +ATOM 197 CA LYS A 103 35.595 23.634 -1.441 0.029 +ATOM 198 CB LYS A 103 33.757 22.239 -0.286 0.003 +ATOM 199 CA ASN A 104 39.156 24.412 -2.564 0.008 +ATOM 200 CB ASN A 104 40.742 24.812 -2.502 0.026 +ATOM 201 CA SER A 105 40.441 23.071 -5.913 0.017 +ATOM 202 CB SER A 105 41.200 22.380 -6.538 0.024 +ATOM 203 CA GLY A 106 37.552 21.682 -8.011 0.003 +ATOM 204 CA LYS A 107 38.722 18.060 -7.865 0.002 +ATOM 205 CB LYS A 107 41.154 18.297 -8.512 0.007 +ATOM 206 CA GLU A 108 36.120 15.293 -8.270 0.007 +ATOM 207 CB GLU A 108 33.924 14.836 -8.097 0.001 +ATOM 208 CA GLN A 109 36.603 11.535 -7.784 0.023 +ATOM 209 CB GLN A 109 38.597 11.002 -8.729 0.006 +ATOM 210 CA LYS A 110 33.981 8.873 -8.606 0.005 +ATOM 211 CB LYS A 110 31.784 9.868 -9.228 0.009 +ATOM 212 CA ILE A 111 33.460 5.261 -7.516 0.010 +ATOM 213 CB ILE A 111 33.990 4.235 -6.132 0.001 +ATOM 214 CA THR A 112 30.338 3.407 -8.670 0.011 +ATOM 215 CB THR A 112 29.656 3.815 -9.788 0.005 +ATOM 216 CA ILE A 113 29.213 0.057 -7.252 0.007 +ATOM 217 CB ILE A 113 29.916 0.197 -5.607 0.002 +ATOM 218 CA LYS A 114 26.637 -2.381 -8.662 0.005 +ATOM 219 CB LYS A 114 27.776 -4.189 -10.020 0.008 +ATOM 220 CA ALA A 115 23.672 -3.129 -6.422 0.004 +ATOM 221 CB ALA A 115 23.056 -2.939 -6.794 0.010 +ATOM 222 CA SER A 116 24.608 -6.810 -6.411 0.004 +ATOM 223 CB SER A 116 25.013 -7.283 -7.402 0.002 +ATOM 224 CA SER A 117 27.951 -5.972 -4.711 0.002 +ATOM 225 CB SER A 117 28.652 -5.322 -5.340 0.003 +ATOM 226 CA GLY A 118 28.334 -6.177 -0.932 0.004 +ATOM 227 CA LEU A 119 27.418 -9.003 1.423 0.027 +ATOM 228 CB LEU A 119 28.241 -8.798 3.171 0.004 +ATOM 229 CA ASN A 120 25.056 -11.825 0.447 0.135 +ATOM 230 CB ASN A 120 25.422 -13.397 0.711 0.017 +ATOM 231 CA GLU A 121 22.062 -11.865 2.849 0.119 +ATOM 232 CB GLU A 121 20.066 -12.976 1.884 0.079 +ATOM 233 CA ASP A 122 23.426 -14.836 4.810 0.011 +ATOM 234 CB ASP A 122 22.865 -16.380 4.435 0.005 +ATOM 235 CA GLU A 123 26.513 -12.755 5.268 0.052 +ATOM 236 CB GLU A 123 27.731 -13.046 3.461 0.013 +ATOM 237 CA ILE A 124 24.492 -9.641 5.909 0.083 +ATOM 238 CB ILE A 124 23.044 -9.303 4.901 0.011 +ATOM 239 CA GLN A 125 22.820 -11.455 8.885 0.073 +ATOM 240 CB GLN A 125 21.437 -13.416 8.651 0.050 +ATOM 241 CA LYS A 126 26.221 -12.591 10.032 0.037 +ATOM 242 CB LYS A 126 28.498 -13.604 9.928 0.008 +ATOM 243 CA MET A 127 26.818 -8.873 9.874 0.064 +ATOM 244 CB MET A 127 29.058 -9.150 9.812 0.030 +ATOM 245 CA VAL A 128 24.156 -8.296 12.591 0.031 +ATOM 246 CB VAL A 128 22.786 -8.110 12.255 0.016 +ATOM 247 CA ARG A 129 24.894 -11.624 14.260 0.010 +ATOM 248 CB ARG A 129 24.083 -14.169 12.877 0.002 +ATOM 249 CA ASP A 130 28.472 -10.687 15.034 0.054 +ATOM 250 CB ASP A 130 29.472 -11.678 14.122 0.006 +ATOM 251 CA ALA A 131 27.931 -6.946 15.385 0.106 +ATOM 252 CB ALA A 131 27.480 -6.492 14.947 0.056 +ATOM 253 CA GLU A 132 26.005 -7.393 18.658 0.140 +ATOM 254 CB GLU A 132 23.775 -8.353 18.348 0.082 +ATOM 255 CA ALA A 133 28.255 -10.311 19.734 0.032 +ATOM 256 CB ALA A 133 28.224 -10.958 19.321 0.003 +ATOM 257 CA ASN A 134 31.069 -7.795 19.874 0.129 +ATOM 258 CB ASN A 134 31.774 -8.826 18.820 0.008 +ATOM 259 CA ALA A 135 28.837 -4.790 20.644 0.081 +ATOM 260 CB ALA A 135 28.129 -4.823 20.916 0.015 +ATOM 261 CA GLU A 136 30.833 -3.770 23.744 0.094 +ATOM 262 CB GLU A 136 31.173 -5.515 25.412 0.061 +ATOM 263 CA ALA A 137 34.104 -4.720 22.015 0.008 +ATOM 264 CB ALA A 137 34.294 -5.389 21.718 0.014 +ATOM 265 CA ASP A 138 33.142 -2.096 19.478 0.025 +ATOM 266 CB ASP A 138 32.518 -3.073 18.206 0.001 +ATOM 267 CA ARG A 139 32.293 0.140 22.458 0.020 +ATOM 268 CB ARG A 139 30.383 1.318 24.471 0.001 +ATOM 269 CA LYS A 140 35.867 -0.344 23.691 0.010 +ATOM 270 CB LYS A 140 36.166 -1.516 25.994 0.005 +ATOM 271 CA PHE A 141 37.557 -0.348 20.243 0.104 +ATOM 272 CB PHE A 141 38.022 0.256 18.060 0.009 +ATOM 273 CA GLU A 142 36.225 3.180 19.549 0.083 +ATOM 274 CB GLU A 142 33.808 3.610 19.848 0.065 +ATOM 275 CA GLU A 143 36.659 4.095 23.200 0.006 +ATOM 276 CB GLU A 143 36.194 3.617 25.285 0.008 +ATOM 277 CA LEU A 144 40.356 3.953 22.535 0.014 +ATOM 278 CB LEU A 144 41.720 2.562 22.160 0.005 +ATOM 279 CA VAL A 145 39.960 5.612 19.110 0.005 +ATOM 280 CB VAL A 145 39.846 5.046 17.801 0.004 +ATOM 281 CA GLN A 146 38.487 8.794 20.518 0.024 +ATOM 282 CB GLN A 146 36.735 9.870 21.389 0.005 +ATOM 283 CA THR A 147 40.719 8.689 23.603 0.030 +ATOM 284 CB THR A 147 41.478 7.917 24.424 0.007 +ATOM 285 CA ARG A 148 44.014 8.845 21.638 0.056 +ATOM 286 CB ARG A 148 44.349 6.888 19.150 0.019 +ATOM 287 CA ASN A 149 42.489 10.672 18.712 0.007 +ATOM 288 CB ASN A 149 41.770 10.065 17.273 0.009 +ATOM 289 CA GLN A 150 42.123 13.479 21.208 0.002 +ATOM 290 CB GLN A 150 40.413 13.101 22.533 0.002 +ATOM 291 CA GLY A 151 45.764 13.093 22.078 0.006 +ATOM 292 CA ASP A 152 46.850 13.331 18.443 0.000 +ATOM 293 CB ASP A 152 47.011 12.854 16.821 0.003 +ATOM 294 CA HIS A 153 45.143 16.734 18.559 0.001 +ATOM 295 CB HIS A 153 43.880 18.378 18.956 0.007 +ATOM 296 CA LEU A 154 47.006 17.394 21.818 0.005 +ATOM 297 CB LEU A 154 46.793 17.187 23.733 0.001 +ATOM 298 CA LEU A 155 50.287 16.309 20.201 0.002 +ATOM 299 CB LEU A 155 51.583 14.924 19.767 0.000 +ATOM 300 CA HIS A 156 49.720 18.302 17.010 0.004 +ATOM 301 CB HIS A 156 49.289 18.452 14.967 0.005 +ATOM 302 CA SER A 157 48.352 21.333 18.814 0.007 +ATOM 303 CB SER A 157 47.217 21.433 19.091 0.002 +ATOM 304 CA THR A 158 51.146 21.289 21.419 0.038 +ATOM 305 CB THR A 158 51.546 21.707 22.731 0.011 +ATOM 306 CA ARG A 159 53.876 20.389 18.953 0.167 +ATOM 307 CB ARG A 159 55.023 17.719 18.567 0.002 +ATOM 308 CA LYS A 160 53.904 23.751 17.200 0.236 +ATOM 309 CB LYS A 160 51.233 24.352 16.475 0.117 +ATOM 310 CA GLN A 161 52.076 25.613 19.918 0.039 +ATOM 311 CB GLN A 161 50.057 25.467 20.910 0.004 +ATOM 312 CA VAL A 162 55.228 25.629 22.009 0.091 +ATOM 313 CB VAL A 162 56.102 24.527 22.122 0.043 +ATOM 314 CA GLU A 163 57.308 26.383 18.847 0.136 +ATOM 315 CB GLU A 163 57.070 26.201 16.427 0.068 +ATOM 316 CA GLU A 164 55.496 29.743 18.246 0.035 +ATOM 317 CB GLU A 164 53.138 30.047 17.750 0.051 +ATOM 318 CA ALA A 165 55.878 30.529 21.929 0.002 +ATOM 319 CB ALA A 165 55.677 30.104 22.527 0.010 +ATOM 320 CA GLY A 166 59.555 30.284 21.055 0.006 +ATOM 321 CA ASP A 167 61.432 32.568 23.395 0.005 +ATOM 322 CB ASP A 167 62.864 33.044 22.595 0.006 +ATOM 323 CA LYS A 168 58.125 33.297 25.115 0.005 +ATOM 324 CB LYS A 168 56.326 34.538 23.834 0.001 +ATOM 325 CA LEU A 169 58.328 29.867 26.807 0.007 +ATOM 326 CB LEU A 169 57.687 28.049 26.366 0.004 +ATOM 327 CA PRO A 170 60.374 29.149 29.922 0.002 +ATOM 328 CB PRO A 170 59.343 29.753 30.525 0.002 +ATOM 329 CA ALA A 171 63.200 26.651 29.509 0.001 +ATOM 330 CB ALA A 171 63.911 26.772 29.660 0.007 +ATOM 331 CA ASP A 172 61.973 24.765 32.533 0.001 +ATOM 332 CB ASP A 172 62.614 25.338 33.988 0.003 +ATOM 333 CA ASP A 173 58.539 24.639 30.975 0.001 +ATOM 334 CB ASP A 173 57.729 25.968 31.714 0.002 +ATOM 335 CA LYS A 174 59.965 23.777 27.540 0.002 +ATOM 336 CB LYS A 174 60.962 24.040 25.219 0.000 +ATOM 337 CA THR A 175 61.822 20.756 28.855 0.001 +ATOM 338 CB THR A 175 63.011 20.832 29.598 0.003 +ATOM 339 CA ALA A 176 58.886 19.182 30.696 0.007 +ATOM 340 CB ALA A 176 58.569 19.505 31.316 0.000 +ATOM 341 CA ILE A 177 56.649 19.510 27.636 0.004 +ATOM 342 CB ILE A 177 56.112 21.029 28.462 0.004 +ATOM 343 CA GLU A 178 59.291 18.205 25.257 0.017 +ATOM 344 CB GLU A 178 60.156 19.632 23.754 0.004 +ATOM 345 CA SER A 179 59.549 15.154 27.431 0.005 +ATOM 346 CB SER A 179 60.268 15.274 28.324 0.006 +ATOM 347 CA ALA A 180 55.810 14.871 27.829 0.006 +ATOM 348 CB ALA A 180 55.414 15.291 28.300 0.019 +ATOM 349 CA LEU A 181 55.305 15.226 24.097 0.001 +ATOM 350 CB LEU A 181 54.865 16.953 23.336 0.004 +ATOM 351 CA THR A 182 57.756 12.444 23.390 0.005 +ATOM 352 CB THR A 182 59.138 12.411 23.358 0.007 +ATOM 353 CA ALA A 183 55.973 10.211 25.896 0.003 +ATOM 354 CB ALA A 183 55.965 10.339 26.632 0.006 +ATOM 355 CA LEU A 184 52.629 11.000 24.297 0.002 +ATOM 356 CB LEU A 184 51.057 12.130 24.103 0.005 +ATOM 357 CA GLU A 185 54.073 10.206 20.890 0.004 +ATOM 358 CB GLU A 185 55.223 10.853 19.063 0.003 +ATOM 359 CA THR A 186 55.155 6.809 22.184 0.003 +ATOM 360 CB THR A 186 56.326 6.505 22.869 0.009 +ATOM 361 CA ALA A 187 51.884 6.316 24.008 0.007 +ATOM 362 CB ALA A 187 51.635 6.779 24.525 0.002 +ATOM 363 CA LEU A 188 50.051 7.027 20.718 0.004 +ATOM 364 CB LEU A 188 49.415 8.852 20.522 0.007 +ATOM 365 CA LYS A 189 51.980 4.218 19.014 0.001 +ATOM 366 CB LYS A 189 54.084 5.123 17.971 0.004 +ATOM 367 CA GLY A 190 50.257 1.551 21.163 0.002 +ATOM 368 CA GLU A 191 46.922 0.202 22.385 0.012 +ATOM 369 CB GLU A 191 46.449 -0.750 20.362 0.001 +ATOM 370 CA ASP A 192 46.705 1.145 26.051 0.007 +ATOM 371 CB ASP A 192 47.460 0.949 27.568 0.001 +ATOM 372 CA LYS A 193 43.986 3.731 26.465 0.011 +ATOM 373 CB LYS A 193 41.591 4.204 27.013 0.010 +ATOM 374 CA ALA A 194 45.076 4.318 30.068 0.004 +ATOM 375 CB ALA A 194 45.047 3.825 30.625 0.003 +ATOM 376 CA ALA A 195 48.686 4.898 28.982 0.002 +ATOM 377 CB ALA A 195 49.066 4.372 28.596 0.010 +ATOM 378 CA ILE A 196 47.504 7.399 26.408 0.008 +ATOM 379 CB ILE A 196 46.985 6.694 24.865 0.002 +ATOM 380 CA GLU A 197 45.258 8.969 29.022 0.030 +ATOM 381 CB GLU A 197 43.254 8.069 29.385 0.014 +ATOM 382 CA ALA A 198 48.020 8.738 31.639 0.018 +ATOM 383 CB ALA A 198 48.587 8.288 31.791 0.004 +ATOM 384 CA LYS A 199 50.491 10.796 29.604 0.020 +ATOM 385 CB LYS A 199 52.297 9.256 28.592 0.009 +ATOM 386 CA MET A 200 47.869 13.181 28.159 0.004 +ATOM 387 CB MET A 200 46.198 12.722 26.844 0.002 +ATOM 388 CA GLN A 201 47.387 14.161 31.789 0.001 +ATOM 389 CB GLN A 201 46.807 13.151 33.678 0.001 +ATOM 390 CA GLU A 202 51.164 14.457 32.098 0.001 +ATOM 391 CB GLU A 202 53.283 13.750 31.978 0.000 +ATOM 392 CA LEU A 203 51.056 16.961 29.259 0.001 +ATOM 393 CB LEU A 203 51.002 16.653 27.340 0.000 +ATOM 394 CA ALA A 204 48.191 18.719 30.967 0.001 +ATOM 395 CB ALA A 204 47.509 18.384 31.066 0.004 +ATOM 396 CA GLN A 205 50.142 18.688 34.223 0.005 +ATOM 397 CB GLN A 205 49.525 16.988 35.499 0.003 +ATOM 398 CA VAL A 206 52.988 20.658 32.685 0.016 +ATOM 399 CB VAL A 206 53.883 19.612 32.404 0.012 +ATOM 400 CA SER A 207 51.598 22.902 29.933 0.003 +ATOM 401 CB SER A 207 51.449 22.160 29.061 0.004 +ATOM 402 CA GLN A 208 50.107 25.475 32.294 0.002 +ATOM 403 CB GLN A 208 49.212 25.856 34.278 0.003 +ATOM 404 CA LYS A 209 52.452 28.286 31.150 0.002 +ATOM 405 CB LYS A 209 53.907 30.425 31.200 0.004 +ATOM 406 CA LEU A 210 52.256 27.364 27.464 0.001 +ATOM 407 CB LEU A 210 52.205 26.590 25.674 0.011 +ATOM 408 CA MET A 211 48.486 27.587 27.550 0.023 +ATOM 409 CB MET A 211 47.899 25.503 27.194 0.000 +ATOM 410 CA GLU A 212 48.794 31.027 29.116 0.011 +ATOM 411 CB GLU A 212 50.108 32.326 30.324 0.007 +ATOM 412 CA ILE A 213 51.052 32.007 26.221 0.003 +ATOM 413 CB ILE A 213 52.775 32.029 26.533 0.005 +ATOM 414 CA ALA A 214 49.059 30.118 23.580 0.001 +ATOM 415 CB ALA A 214 48.984 29.403 23.507 0.022 +ATOM 416 CA GLN A 215 45.894 31.760 24.904 0.005 +ATOM 417 CB GLN A 215 44.507 32.787 26.270 0.001 +TER +ATOM 418 CA ASN B 1 35.789 17.246 12.317 0.005 +ATOM 419 CB ASN B 1 35.763 18.817 12.930 0.003 +ATOM 420 CA ARG B 2 36.596 13.667 11.380 0.004 +ATOM 421 CB ARG B 2 35.674 11.448 13.179 0.002 +ATOM 422 CA LEU B 3 39.924 13.043 9.643 0.018 +ATOM 423 CB LEU B 3 41.088 14.318 10.645 0.003 +ATOM 424 CA LEU B 4 40.295 9.872 7.535 0.025 +ATOM 425 CB LEU B 4 38.581 9.594 8.520 0.023 +ATOM 426 CA LEU B 5 43.768 9.015 6.214 0.008 +ATOM 427 CB LEU B 5 44.620 7.907 7.507 0.002 +ATOM 428 CA THR B 6 46.073 8.761 3.273 0.009 +ATOM 429 CB THR B 6 47.010 9.627 2.772 0.014 +ATOM 430 CA GLY B 7 47.122 5.597 1.476 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.40 ENERGY -2.54630E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.026 +ATOM 2 CB VAL A 1 2.605 0.600 -0.284 0.032 +ATOM 3 CA LEU A 2 3.526 -3.818 0.000 0.056 +ATOM 4 CB LEU A 2 2.858 -5.390 -0.900 0.004 +ATOM 5 CA LEU A 3 7.279 -3.718 0.680 0.112 +ATOM 6 CB LEU A 3 7.921 -4.609 -0.986 0.052 +ATOM 7 CA LEU A 4 10.084 -1.156 0.409 0.003 +ATOM 8 CB LEU A 4 9.736 0.018 1.874 0.014 +ATOM 9 CA ASP A 5 13.545 -1.309 -1.174 0.001 +ATOM 10 CB ASP A 5 13.365 -1.025 -2.856 0.002 +ATOM 11 CA VAL A 6 15.956 -0.902 1.717 0.002 +ATOM 12 CB VAL A 6 15.155 -1.325 2.777 0.012 +ATOM 13 CA THR A 7 19.655 -1.038 2.527 0.005 +ATOM 14 CB THR A 7 20.399 0.110 2.783 0.001 +ATOM 15 CA PRO A 8 20.205 -4.088 4.740 0.002 +ATOM 16 CB PRO A 8 20.683 -4.563 3.582 0.002 +ATOM 17 CA LEU A 9 23.509 -2.909 6.157 0.003 +ATOM 18 CB LEU A 9 24.506 -4.524 6.507 0.002 +ATOM 19 CA SER A 10 25.167 0.445 6.941 0.010 +ATOM 20 CB SER A 10 25.175 0.641 8.085 0.011 +ATOM 21 CA LEU A 11 27.126 2.156 4.189 0.014 +ATOM 22 CB LEU A 11 26.263 1.537 2.571 0.003 +ATOM 23 CA GLY A 12 30.600 3.441 5.143 0.003 +ATOM 24 CA ILE A 13 33.970 5.194 5.204 0.015 +ATOM 25 CB ILE A 13 33.392 6.611 6.100 0.000 +ATOM 26 CA GLU A 14 37.198 4.720 7.135 0.070 +ATOM 27 CB GLU A 14 38.942 3.367 7.339 0.027 +ATOM 28 CA THR A 15 38.894 6.270 10.296 0.009 +ATOM 29 CB THR A 15 38.472 6.606 11.631 0.077 +ATOM 30 CA MET A 16 42.251 7.540 11.510 0.008 +ATOM 31 CB MET A 16 42.724 9.518 12.253 0.000 +ATOM 32 CA GLY A 17 42.930 4.497 13.631 0.001 +ATOM 33 CA GLY A 18 40.346 2.229 11.917 0.009 +ATOM 34 CA VAL A 19 36.637 2.931 12.603 0.011 +ATOM 35 CB VAL A 19 35.992 3.765 13.582 0.000 +ATOM 36 CA MET A 20 34.008 2.923 9.840 0.020 +ATOM 37 CB MET A 20 32.184 2.051 9.119 0.008 +ATOM 38 CA THR A 21 31.846 6.065 10.496 0.022 +ATOM 39 CB THR A 21 30.663 6.737 11.018 0.075 +ATOM 40 CA THR A 22 28.645 5.556 8.551 0.005 +ATOM 41 CB THR A 22 27.640 4.911 9.259 0.002 +ATOM 42 CA LEU A 23 27.126 7.759 5.863 0.003 +ATOM 43 CB LEU A 23 28.615 8.722 5.059 0.002 +ATOM 44 CA ILE A 24 24.173 5.438 5.253 0.011 +ATOM 45 CB ILE A 24 23.625 5.680 3.562 0.002 +ATOM 46 CA ALA A 25 22.286 3.694 8.080 0.007 +ATOM 47 CB ALA A 25 21.927 4.188 8.507 0.006 +ATOM 48 CA LYS A 26 20.616 0.317 8.621 0.002 +ATOM 49 CB LYS A 26 20.506 -1.699 10.142 0.007 +ATOM 50 CA ASN A 27 17.326 -0.332 6.912 0.004 +ATOM 51 CB ASN A 27 17.036 -1.486 8.067 0.003 +ATOM 52 CA THR A 28 17.427 3.052 5.141 0.008 +ATOM 53 CB THR A 28 18.351 4.057 5.300 0.003 +ATOM 54 CA THR A 29 15.008 3.183 2.196 0.004 +ATOM 55 CB THR A 29 13.677 3.549 2.456 0.005 +ATOM 56 CA ILE A 30 16.424 3.583 -1.267 0.003 +ATOM 57 CB ILE A 30 17.545 2.298 -1.812 0.003 +ATOM 58 CA PRO A 31 16.656 6.911 -3.211 0.003 +ATOM 59 CB PRO A 31 15.658 6.596 -4.118 0.002 +ATOM 60 CA THR A 32 19.190 8.284 -0.746 0.016 +ATOM 61 CB THR A 32 19.260 7.462 0.378 0.002 +ATOM 62 CA LYS A 33 21.732 11.130 -0.936 0.003 +ATOM 63 CB LYS A 33 22.525 12.802 -2.609 0.001 +ATOM 64 CA HIS A 34 23.578 11.425 2.362 0.007 +ATOM 65 CB HIS A 34 22.206 10.432 3.614 0.001 +ATOM 66 CA SER A 35 26.533 13.686 3.137 0.017 +ATOM 67 CB SER A 35 26.549 14.280 2.147 0.028 +ATOM 68 CA GLN A 36 29.537 14.230 5.409 0.021 +ATOM 69 CB GLN A 36 29.814 13.385 7.429 0.028 +ATOM 70 CA VAL A 37 32.408 16.636 6.265 0.007 +ATOM 71 CB VAL A 37 32.748 18.021 5.841 0.058 +ATOM 72 CA PHE A 38 35.737 14.909 7.190 0.029 +ATOM 73 CB PHE A 38 34.699 13.144 6.250 0.004 +ATOM 74 CA SER A 39 39.317 16.185 6.807 0.000 +ATOM 75 CB SER A 39 39.726 17.280 6.697 0.004 +ATOM 76 CA THR A 40 42.923 15.247 6.085 0.005 +ATOM 77 CB THR A 40 43.890 16.050 5.536 0.006 +ATOM 78 CA ALA A 41 44.704 13.834 9.136 0.203 +ATOM 79 CB ALA A 41 44.630 13.056 8.989 0.057 +ATOM 80 CA GLU A 42 48.026 15.697 8.819 0.156 +ATOM 81 CB GLU A 42 49.463 14.103 7.810 0.031 +ATOM 82 CA ASP A 43 50.263 18.560 7.671 0.007 +ATOM 83 CB ASP A 43 50.361 19.274 9.167 0.018 +ATOM 84 CA ASN A 44 50.567 18.639 3.867 0.007 +ATOM 85 CB ASN A 44 51.932 19.286 3.102 0.006 +ATOM 86 CA GLN A 45 48.588 15.430 3.468 0.013 +ATOM 87 CB GLN A 45 47.388 13.720 4.253 0.005 +ATOM 88 CA SER A 46 48.829 15.801 -0.303 0.020 +ATOM 89 CB SER A 46 49.361 15.692 -1.335 0.014 +ATOM 90 CA ALA A 47 46.151 13.376 -1.457 0.005 +ATOM 91 CB ALA A 47 46.318 13.404 -2.196 0.010 +ATOM 92 CA VAL A 48 45.289 9.659 -1.346 0.031 +ATOM 93 CB VAL A 48 44.549 10.255 -0.391 0.046 +ATOM 94 CA SER A 49 42.390 7.821 0.410 0.039 +ATOM 95 CB SER A 49 42.929 6.908 0.819 0.000 +ATOM 96 CA ILE A 50 38.949 6.141 0.640 0.044 +ATOM 97 CB ILE A 50 37.940 7.474 -0.042 0.004 +ATOM 98 CA HIS A 51 37.909 2.588 1.427 0.056 +ATOM 99 CB HIS A 51 38.420 0.998 2.608 0.010 +ATOM 100 CA VAL A 52 34.171 1.799 1.178 0.006 +ATOM 101 CB VAL A 52 33.127 2.435 0.427 0.030 +ATOM 102 CA LEU A 53 32.605 -0.492 3.772 0.007 +ATOM 103 CB LEU A 53 34.022 -0.959 5.026 0.003 +ATOM 104 CA GLN A 54 29.159 -2.098 3.880 0.011 +ATOM 105 CB GLN A 54 27.736 -3.603 3.044 0.011 +ATOM 106 CA GLY A 55 28.306 -2.362 7.639 0.005 +ATOM 107 CA GLU A 56 27.753 -2.943 11.360 0.010 +ATOM 108 CB GLU A 56 25.524 -2.584 11.211 0.001 +ATOM 109 CA ARG A 57 31.242 -3.233 12.816 0.005 +ATOM 110 CB ARG A 57 32.029 -5.836 14.114 0.001 +ATOM 111 CA LYS A 58 33.038 -0.194 14.220 0.017 +ATOM 112 CB LYS A 58 31.100 0.157 15.924 0.009 +ATOM 113 CA ARG A 59 36.493 -1.716 13.518 0.007 +ATOM 114 CB ARG A 59 38.574 -3.220 15.070 0.008 +ATOM 115 CA ALA A 60 36.626 -0.941 9.818 0.004 +ATOM 116 CB ALA A 60 37.014 -0.452 9.488 0.012 +ATOM 117 CA ALA A 61 38.487 -4.160 9.153 0.004 +ATOM 118 CB ALA A 61 39.132 -4.125 9.511 0.004 +ATOM 119 CA ASP A 62 35.492 -6.072 10.469 0.002 +ATOM 120 CB ASP A 62 35.945 -6.217 12.103 0.008 +ATOM 121 CA ASN A 63 33.167 -4.760 7.784 0.010 +ATOM 122 CB ASN A 63 32.597 -3.451 8.700 0.001 +ATOM 123 CA LYS A 64 32.971 -5.713 4.115 0.004 +ATOM 124 CB LYS A 64 32.247 -6.954 2.006 0.002 +ATOM 125 CA SER A 65 35.196 -3.453 2.036 0.001 +ATOM 126 CB SER A 65 36.267 -3.485 1.611 0.003 +ATOM 127 CA LEU A 66 33.240 -2.667 -1.133 0.001 +ATOM 128 CB LEU A 66 31.363 -2.647 -0.557 0.004 +ATOM 129 CA GLY A 67 36.175 -0.850 -2.749 0.018 +ATOM 130 CA GLN A 68 38.911 1.814 -2.785 0.001 +ATOM 131 CB GLN A 68 40.675 1.804 -1.430 0.005 +ATOM 132 CA PHE A 69 39.322 5.466 -3.791 0.013 +ATOM 133 CB PHE A 69 37.634 6.800 -4.594 0.002 +ATOM 134 CA ASN A 70 41.827 8.261 -4.356 0.004 +ATOM 135 CB ASN A 70 43.212 7.436 -3.827 0.009 +ATOM 136 CA LEU A 71 41.138 11.966 -4.931 0.007 +ATOM 137 CB LEU A 71 40.261 13.597 -4.384 0.007 +ATOM 138 CA ASP A 72 44.427 13.805 -5.225 0.005 +ATOM 139 CB ASP A 72 45.347 13.311 -6.544 0.011 +ATOM 140 CA GLY A 73 45.928 17.244 -5.492 0.021 +ATOM 141 CA ILE A 74 45.164 18.943 -2.095 0.006 +ATOM 142 CB ILE A 74 46.055 18.597 -0.558 0.002 +ATOM 143 CA ASN A 75 46.849 22.284 -1.733 0.001 +ATOM 144 CB ASN A 75 46.244 22.956 -3.124 0.013 +ATOM 145 CA PRO A 76 49.256 22.436 1.233 0.004 +ATOM 146 CB PRO A 76 49.979 22.977 0.239 0.008 +ATOM 147 CA ALA A 77 47.274 23.097 4.429 0.005 +ATOM 148 CB ALA A 77 46.542 23.051 4.305 0.007 +ATOM 149 CA PRO A 78 47.430 22.306 8.146 0.035 +ATOM 150 CB PRO A 78 47.191 23.644 8.217 0.005 +ATOM 151 CA ARG A 79 45.773 19.208 9.654 0.009 +ATOM 152 CB ARG A 79 45.680 17.480 12.099 0.001 +ATOM 153 CA GLY A 80 41.992 19.251 9.742 0.002 +ATOM 154 CA MET A 81 41.502 22.285 7.457 0.004 +ATOM 155 CB MET A 81 42.419 24.157 8.062 0.003 +ATOM 156 CA PRO A 82 40.679 20.913 4.052 0.023 +ATOM 157 CB PRO A 82 41.991 20.600 3.952 0.008 +ATOM 158 CA GLN A 83 36.945 19.959 3.830 0.004 +ATOM 159 CB GLN A 83 36.303 22.077 3.558 0.004 +ATOM 160 CA ILE A 84 36.530 17.721 0.828 0.006 +ATOM 161 CB ILE A 84 37.760 16.461 0.635 0.002 +ATOM 162 CA GLU A 85 32.915 16.869 0.166 0.006 +ATOM 163 CB GLU A 85 30.879 17.667 -0.184 0.005 +ATOM 164 CA VAL A 86 30.932 13.597 0.498 0.011 +ATOM 165 CB VAL A 86 31.445 12.430 -0.037 0.003 +ATOM 166 CA THR A 87 27.788 11.959 -0.919 0.029 +ATOM 167 CB THR A 87 27.189 13.008 -1.745 0.048 +ATOM 168 CA PHE A 88 26.854 8.270 -0.554 0.034 +ATOM 169 CB PHE A 88 28.364 7.006 0.563 0.002 +ATOM 170 CA ASP A 89 24.219 8.188 -3.305 0.004 +ATOM 171 CB ASP A 89 23.530 9.108 -4.616 0.002 +ATOM 172 CA ILE A 90 22.019 5.179 -3.926 0.013 +ATOM 173 CB ILE A 90 22.186 3.953 -2.618 0.002 +ATOM 174 CA ASP A 91 19.704 5.528 -6.956 0.014 +ATOM 175 CB ASP A 91 20.475 4.952 -8.336 0.002 +ATOM 176 CA ALA A 92 16.472 3.711 -7.751 0.005 +ATOM 177 CB ALA A 92 15.967 3.959 -8.240 0.000 +ATOM 178 CA ASP A 93 18.329 0.969 -9.620 0.006 +ATOM 179 CB ASP A 93 18.424 1.391 -11.262 0.004 +ATOM 180 CA GLY A 94 20.153 0.146 -6.396 0.002 +ATOM 181 CA ILE A 95 23.411 1.810 -7.548 0.004 +ATOM 182 CB ILE A 95 23.677 1.576 -9.280 0.003 +ATOM 183 CA LEU A 96 25.875 3.158 -4.969 0.006 +ATOM 184 CB LEU A 96 26.735 3.237 -3.218 0.003 +ATOM 185 CA HIS A 97 27.550 6.254 -6.318 0.040 +ATOM 186 CB HIS A 97 26.405 6.344 -8.058 0.001 +ATOM 187 CA VAL A 98 30.480 7.796 -4.290 0.013 +ATOM 188 CB VAL A 98 31.220 7.271 -3.193 0.006 +ATOM 189 CA SER A 99 32.149 11.163 -4.696 0.009 +ATOM 190 CB SER A 99 31.630 11.890 -5.433 0.001 +ATOM 191 CA ALA A 100 34.895 13.658 -3.865 0.004 +ATOM 192 CB ALA A 100 35.467 13.903 -4.305 0.014 +ATOM 193 CA LYS A 101 35.286 17.448 -3.488 0.001 +ATOM 194 CB LYS A 101 33.274 18.322 -4.738 0.001 +ATOM 195 CA ASP A 102 36.150 21.087 -4.075 0.024 +ATOM 196 CB ASP A 102 36.818 22.646 -4.445 0.002 +ATOM 197 CA LYS A 103 35.577 23.616 -1.279 0.030 +ATOM 198 CB LYS A 103 33.762 22.224 -0.146 0.004 +ATOM 199 CA ASN A 104 39.153 24.405 -2.434 0.012 +ATOM 200 CB ASN A 104 40.760 24.813 -2.346 0.026 +ATOM 201 CA SER A 105 40.432 23.090 -5.742 0.010 +ATOM 202 CB SER A 105 41.190 22.405 -6.382 0.032 +ATOM 203 CA GLY A 106 37.564 21.718 -7.869 0.003 +ATOM 204 CA LYS A 107 38.722 18.094 -7.755 0.002 +ATOM 205 CB LYS A 107 41.160 18.333 -8.401 0.006 +ATOM 206 CA GLU A 108 36.121 15.320 -8.171 0.009 +ATOM 207 CB GLU A 108 33.926 14.868 -8.001 0.000 +ATOM 208 CA GLN A 109 36.617 11.565 -7.724 0.027 +ATOM 209 CB GLN A 109 38.595 11.040 -8.664 0.006 +ATOM 210 CA LYS A 110 34.002 8.914 -8.547 0.006 +ATOM 211 CB LYS A 110 31.779 9.914 -9.166 0.010 +ATOM 212 CA ILE A 111 33.459 5.282 -7.483 0.008 +ATOM 213 CB ILE A 111 33.995 4.254 -6.106 0.000 +ATOM 214 CA THR A 112 30.328 3.448 -8.656 0.008 +ATOM 215 CB THR A 112 29.653 3.862 -9.768 0.006 +ATOM 216 CA ILE A 113 29.228 0.098 -7.256 0.008 +ATOM 217 CB ILE A 113 29.920 0.212 -5.610 0.002 +ATOM 218 CA LYS A 114 26.640 -2.346 -8.670 0.005 +ATOM 219 CB LYS A 114 27.782 -4.150 -10.044 0.007 +ATOM 220 CA ALA A 115 23.666 -3.101 -6.443 0.002 +ATOM 221 CB ALA A 115 23.053 -2.910 -6.821 0.009 +ATOM 222 CA SER A 116 24.611 -6.796 -6.452 0.003 +ATOM 223 CB SER A 116 25.021 -7.255 -7.450 0.002 +ATOM 224 CA SER A 117 27.954 -5.964 -4.755 0.004 +ATOM 225 CB SER A 117 28.654 -5.311 -5.378 0.003 +ATOM 226 CA GLY A 118 28.332 -6.187 -0.978 0.003 +ATOM 227 CA LEU A 119 27.436 -9.032 1.362 0.031 +ATOM 228 CB LEU A 119 28.249 -8.839 3.115 0.003 +ATOM 229 CA ASN A 120 25.025 -11.835 0.395 0.163 +ATOM 230 CB ASN A 120 25.416 -13.428 0.629 0.017 +ATOM 231 CA GLU A 121 22.028 -11.942 2.725 0.154 +ATOM 232 CB GLU A 121 20.097 -13.000 1.806 0.098 +ATOM 233 CA ASP A 122 23.411 -14.869 4.711 0.016 +ATOM 234 CB ASP A 122 22.862 -16.427 4.330 0.005 +ATOM 235 CA GLU A 123 26.536 -12.808 5.197 0.067 +ATOM 236 CB GLU A 123 27.744 -13.092 3.367 0.017 +ATOM 237 CA ILE A 124 24.473 -9.710 5.879 0.116 +ATOM 238 CB ILE A 124 23.041 -9.355 4.848 0.013 +ATOM 239 CA GLN A 125 22.797 -11.560 8.768 0.098 +ATOM 240 CB GLN A 125 21.449 -13.472 8.552 0.064 +ATOM 241 CA LYS A 126 26.208 -12.662 9.950 0.041 +ATOM 242 CB LYS A 126 28.509 -13.691 9.840 0.009 +ATOM 243 CA MET A 127 26.839 -8.945 9.842 0.077 +ATOM 244 CB MET A 127 29.045 -9.229 9.757 0.034 +ATOM 245 CA VAL A 128 24.194 -8.411 12.499 0.029 +ATOM 246 CB VAL A 128 22.787 -8.216 12.189 0.016 +ATOM 247 CA ARG A 129 24.886 -11.731 14.194 0.011 +ATOM 248 CB ARG A 129 24.086 -14.276 12.781 0.001 +ATOM 249 CA ASP A 130 28.488 -10.791 14.957 0.051 +ATOM 250 CB ASP A 130 29.480 -11.788 14.038 0.007 +ATOM 251 CA ALA A 131 27.909 -7.068 15.387 0.136 +ATOM 252 CB ALA A 131 27.490 -6.626 14.919 0.063 +ATOM 253 CA GLU A 132 25.978 -7.574 18.568 0.174 +ATOM 254 CB GLU A 132 23.807 -8.488 18.285 0.095 +ATOM 255 CA ALA A 133 28.232 -10.451 19.657 0.040 +ATOM 256 CB ALA A 133 28.229 -11.100 19.253 0.007 +ATOM 257 CA ASN A 134 31.074 -7.925 19.836 0.127 +ATOM 258 CB ASN A 134 31.782 -8.972 18.753 0.009 +ATOM 259 CA ALA A 135 28.858 -4.917 20.646 0.106 +ATOM 260 CB ALA A 135 28.142 -4.973 20.878 0.018 +ATOM 261 CA GLU A 136 30.833 -4.009 23.730 0.115 +ATOM 262 CB GLU A 136 31.169 -5.689 25.353 0.070 +ATOM 263 CA ALA A 137 34.098 -4.880 21.991 0.011 +ATOM 264 CB ALA A 137 34.291 -5.539 21.679 0.021 +ATOM 265 CA ASP A 138 33.139 -2.241 19.442 0.025 +ATOM 266 CB ASP A 138 32.521 -3.211 18.182 0.000 +ATOM 267 CA ARG A 139 32.307 -0.038 22.448 0.024 +ATOM 268 CB ARG A 139 30.388 1.136 24.480 0.001 +ATOM 269 CA LYS A 140 35.875 -0.532 23.691 0.012 +ATOM 270 CB LYS A 140 36.173 -1.708 25.977 0.006 +ATOM 271 CA PHE A 141 37.546 -0.469 20.239 0.147 +ATOM 272 CB PHE A 141 38.017 0.124 18.062 0.010 +ATOM 273 CA GLU A 142 36.173 3.007 19.572 0.111 +ATOM 274 CB GLU A 142 33.836 3.449 19.866 0.085 +ATOM 275 CA GLU A 143 36.657 3.930 23.219 0.012 +ATOM 276 CB GLU A 143 36.193 3.430 25.315 0.010 +ATOM 277 CA LEU A 144 40.378 3.776 22.552 0.018 +ATOM 278 CB LEU A 144 41.729 2.398 22.171 0.005 +ATOM 279 CA VAL A 145 39.963 5.460 19.145 0.006 +ATOM 280 CB VAL A 145 39.846 4.912 17.837 0.004 +ATOM 281 CA GLN A 146 38.480 8.637 20.578 0.028 +ATOM 282 CB GLN A 146 36.736 9.712 21.459 0.006 +ATOM 283 CA THR A 147 40.757 8.538 23.647 0.047 +ATOM 284 CB THR A 147 41.490 7.736 24.472 0.009 +ATOM 285 CA ARG A 148 43.997 8.645 21.671 0.075 +ATOM 286 CB ARG A 148 44.346 6.746 19.206 0.025 +ATOM 287 CA ASN A 149 42.484 10.535 18.775 0.013 +ATOM 288 CB ASN A 149 41.779 9.939 17.341 0.010 +ATOM 289 CA GLN A 150 42.127 13.331 21.290 0.004 +ATOM 290 CB GLN A 150 40.412 12.935 22.619 0.004 +ATOM 291 CA GLY A 151 45.777 12.921 22.163 0.006 +ATOM 292 CA ASP A 152 46.857 13.191 18.528 0.001 +ATOM 293 CB ASP A 152 47.018 12.725 16.901 0.002 +ATOM 294 CA HIS A 153 45.143 16.593 18.672 0.002 +ATOM 295 CB HIS A 153 43.882 18.237 19.082 0.006 +ATOM 296 CA LEU A 154 47.017 17.232 21.921 0.005 +ATOM 297 CB LEU A 154 46.797 17.008 23.842 0.002 +ATOM 298 CA LEU A 155 50.292 16.152 20.306 0.002 +ATOM 299 CB LEU A 155 51.586 14.774 19.863 0.000 +ATOM 300 CA HIS A 156 49.720 18.166 17.130 0.006 +ATOM 301 CB HIS A 156 49.286 18.331 15.084 0.005 +ATOM 302 CA SER A 157 48.363 21.193 18.963 0.010 +ATOM 303 CB SER A 157 47.220 21.287 19.233 0.002 +ATOM 304 CA THR A 158 51.141 21.126 21.563 0.043 +ATOM 305 CB THR A 158 51.542 21.534 22.863 0.015 +ATOM 306 CA ARG A 159 53.879 20.286 19.089 0.230 +ATOM 307 CB ARG A 159 55.025 17.573 18.681 0.003 +ATOM 308 CA LYS A 160 53.826 23.601 17.321 0.287 +ATOM 309 CB LYS A 160 51.268 24.207 16.635 0.144 +ATOM 310 CA GLN A 161 52.058 25.475 20.101 0.045 +ATOM 311 CB GLN A 161 50.055 25.309 21.078 0.004 +ATOM 312 CA VAL A 162 55.287 25.471 22.145 0.129 +ATOM 313 CB VAL A 162 56.125 24.363 22.280 0.041 +ATOM 314 CA GLU A 163 57.260 26.247 18.983 0.186 +ATOM 315 CB GLU A 163 57.064 26.085 16.620 0.085 +ATOM 316 CA GLU A 164 55.474 29.578 18.453 0.055 +ATOM 317 CB GLU A 164 53.163 29.903 17.953 0.068 +ATOM 318 CA ALA A 165 55.875 30.362 22.119 0.001 +ATOM 319 CB ALA A 165 55.674 29.929 22.724 0.007 +ATOM 320 CA GLY A 166 59.563 30.129 21.251 0.007 +ATOM 321 CA ASP A 167 61.443 32.394 23.596 0.005 +ATOM 322 CB ASP A 167 62.868 32.882 22.804 0.006 +ATOM 323 CA LYS A 168 58.131 33.117 25.333 0.005 +ATOM 324 CB LYS A 168 56.329 34.364 24.058 0.000 +ATOM 325 CA LEU A 169 58.329 29.653 27.002 0.006 +ATOM 326 CB LEU A 169 57.692 27.854 26.552 0.002 +ATOM 327 CA PRO A 170 60.377 28.935 30.105 0.003 +ATOM 328 CB PRO A 170 59.346 29.533 30.714 0.001 +ATOM 329 CA ALA A 171 63.200 26.440 29.679 0.002 +ATOM 330 CB ALA A 171 63.912 26.555 29.825 0.009 +ATOM 331 CA ASP A 172 61.980 24.528 32.688 0.002 +ATOM 332 CB ASP A 172 62.622 25.097 34.152 0.003 +ATOM 333 CA ASP A 173 58.535 24.418 31.134 0.001 +ATOM 334 CB ASP A 173 57.728 25.738 31.881 0.002 +ATOM 335 CA LYS A 174 59.971 23.572 27.697 0.002 +ATOM 336 CB LYS A 174 60.963 23.856 25.374 0.000 +ATOM 337 CA THR A 175 61.821 20.542 28.986 0.001 +ATOM 338 CB THR A 175 63.015 20.615 29.737 0.003 +ATOM 339 CA ALA A 176 58.896 18.961 30.825 0.009 +ATOM 340 CB ALA A 176 58.574 19.279 31.439 0.003 +ATOM 341 CA ILE A 177 56.654 19.324 27.761 0.006 +ATOM 342 CB ILE A 177 56.117 20.820 28.592 0.005 +ATOM 343 CA GLU A 178 59.285 18.016 25.372 0.017 +ATOM 344 CB GLU A 178 60.161 19.453 23.876 0.004 +ATOM 345 CA SER A 179 59.556 14.934 27.539 0.008 +ATOM 346 CB SER A 179 60.278 15.067 28.425 0.007 +ATOM 347 CA ALA A 180 55.815 14.675 27.918 0.006 +ATOM 348 CB ALA A 180 55.418 15.096 28.388 0.019 +ATOM 349 CA LEU A 181 55.301 15.050 24.189 0.000 +ATOM 350 CB LEU A 181 54.868 16.784 23.440 0.004 +ATOM 351 CA THR A 182 57.767 12.273 23.477 0.004 +ATOM 352 CB THR A 182 59.142 12.238 23.446 0.007 +ATOM 353 CA ALA A 183 55.979 10.026 25.955 0.003 +ATOM 354 CB ALA A 183 55.962 10.149 26.695 0.006 +ATOM 355 CA LEU A 184 52.628 10.827 24.375 0.002 +ATOM 356 CB LEU A 184 51.060 11.955 24.187 0.005 +ATOM 357 CA GLU A 185 54.079 10.043 20.956 0.005 +ATOM 358 CB GLU A 185 55.229 10.704 19.133 0.003 +ATOM 359 CA THR A 186 55.161 6.644 22.234 0.004 +ATOM 360 CB THR A 186 56.336 6.342 22.912 0.009 +ATOM 361 CA ALA A 187 51.887 6.148 24.041 0.008 +ATOM 362 CB ALA A 187 51.636 6.602 24.565 0.003 +ATOM 363 CA LEU A 188 50.059 6.879 20.764 0.003 +ATOM 364 CB LEU A 188 49.416 8.705 20.577 0.005 +ATOM 365 CA LYS A 189 51.984 4.076 19.040 0.001 +ATOM 366 CB LYS A 189 54.088 4.984 17.997 0.003 +ATOM 367 CA GLY A 190 50.262 1.396 21.171 0.004 +ATOM 368 CA GLU A 191 46.932 0.031 22.378 0.013 +ATOM 369 CB GLU A 191 46.453 -0.901 20.359 0.001 +ATOM 370 CA ASP A 192 46.718 0.946 26.054 0.009 +ATOM 371 CB ASP A 192 47.465 0.750 27.573 0.001 +ATOM 372 CA LYS A 193 43.996 3.547 26.484 0.015 +ATOM 373 CB LYS A 193 41.586 4.014 27.040 0.012 +ATOM 374 CA ALA A 194 45.087 4.109 30.094 0.002 +ATOM 375 CB ALA A 194 45.056 3.605 30.646 0.004 +ATOM 376 CA ALA A 195 48.684 4.691 29.015 0.002 +ATOM 377 CB ALA A 195 49.070 4.174 28.628 0.014 +ATOM 378 CA ILE A 196 47.508 7.210 26.447 0.010 +ATOM 379 CB ILE A 196 46.988 6.517 24.908 0.003 +ATOM 380 CA GLU A 197 45.269 8.772 29.080 0.029 +ATOM 381 CB GLU A 197 43.248 7.860 29.443 0.013 +ATOM 382 CA ALA A 198 48.036 8.525 31.683 0.015 +ATOM 383 CB ALA A 198 48.584 8.058 31.842 0.004 +ATOM 384 CA LYS A 199 50.498 10.551 29.676 0.023 +ATOM 385 CB LYS A 199 52.292 9.047 28.654 0.009 +ATOM 386 CA MET A 200 47.869 12.979 28.238 0.002 +ATOM 387 CB MET A 200 46.203 12.524 26.922 0.002 +ATOM 388 CA GLN A 201 47.384 13.938 31.883 0.002 +ATOM 389 CB GLN A 201 46.811 12.913 33.764 0.001 +ATOM 390 CA GLU A 202 51.166 14.226 32.191 0.001 +ATOM 391 CB GLU A 202 53.285 13.520 32.066 0.000 +ATOM 392 CA LEU A 203 51.058 16.746 29.369 0.002 +ATOM 393 CB LEU A 203 51.004 16.454 27.448 0.000 +ATOM 394 CA ALA A 204 48.194 18.492 31.081 0.000 +ATOM 395 CB ALA A 204 47.507 18.161 31.182 0.002 +ATOM 396 CA GLN A 205 50.149 18.447 34.349 0.006 +ATOM 397 CB GLN A 205 49.528 16.731 35.611 0.003 +ATOM 398 CA VAL A 206 52.995 20.429 32.803 0.014 +ATOM 399 CB VAL A 206 53.880 19.381 32.522 0.012 +ATOM 400 CA SER A 207 51.602 22.673 30.074 0.004 +ATOM 401 CB SER A 207 51.452 21.955 29.207 0.003 +ATOM 402 CA GLN A 208 50.106 25.254 32.455 0.003 +ATOM 403 CB GLN A 208 49.211 25.615 34.445 0.003 +ATOM 404 CA LYS A 209 52.459 28.058 31.330 0.002 +ATOM 405 CB LYS A 209 53.906 30.198 31.392 0.005 +ATOM 406 CA LEU A 210 52.255 27.176 27.644 0.002 +ATOM 407 CB LEU A 210 52.202 26.400 25.855 0.011 +ATOM 408 CA MET A 211 48.490 27.368 27.724 0.030 +ATOM 409 CB MET A 211 47.902 25.306 27.360 0.000 +ATOM 410 CA GLU A 212 48.786 30.809 29.305 0.014 +ATOM 411 CB GLU A 212 50.110 32.115 30.536 0.007 +ATOM 412 CA ILE A 213 51.050 31.813 26.427 0.002 +ATOM 413 CB ILE A 213 52.782 31.836 26.746 0.006 +ATOM 414 CA ALA A 214 49.059 29.942 23.771 0.000 +ATOM 415 CB ALA A 214 48.976 29.219 23.697 0.027 +ATOM 416 CA GLN A 215 45.899 31.574 25.114 0.004 +ATOM 417 CB GLN A 215 44.508 32.595 26.479 0.001 +TER +ATOM 418 CA ASN B 1 35.792 17.153 12.421 0.005 +ATOM 419 CB ASN B 1 35.765 18.708 13.048 0.003 +ATOM 420 CA ARG B 2 36.607 13.571 11.466 0.005 +ATOM 421 CB ARG B 2 35.679 11.341 13.256 0.002 +ATOM 422 CA LEU B 3 39.929 12.966 9.737 0.020 +ATOM 423 CB LEU B 3 41.087 14.227 10.734 0.004 +ATOM 424 CA LEU B 4 40.286 9.814 7.607 0.036 +ATOM 425 CB LEU B 4 38.596 9.526 8.573 0.029 +ATOM 426 CA LEU B 5 43.759 8.966 6.274 0.008 +ATOM 427 CB LEU B 5 44.623 7.838 7.562 0.004 +ATOM 428 CA THR B 6 46.071 8.709 3.323 0.012 +ATOM 429 CB THR B 6 47.024 9.594 2.829 0.018 +ATOM 430 CA GLY B 7 47.134 5.560 1.508 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.50 ENERGY -3.05611E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.024 +ATOM 2 CB VAL A 1 2.600 0.607 -0.285 0.029 +ATOM 3 CA LEU A 2 3.540 -3.829 0.000 0.050 +ATOM 4 CB LEU A 2 2.861 -5.395 -0.932 0.004 +ATOM 5 CA LEU A 3 7.295 -3.757 0.596 0.116 +ATOM 6 CB LEU A 3 7.912 -4.603 -1.001 0.047 +ATOM 7 CA LEU A 4 10.085 -1.172 0.396 0.003 +ATOM 8 CB LEU A 4 9.735 0.002 1.882 0.015 +ATOM 9 CA ASP A 5 13.540 -1.315 -1.184 0.002 +ATOM 10 CB ASP A 5 13.370 -1.013 -2.865 0.002 +ATOM 11 CA VAL A 6 15.958 -0.923 1.710 0.002 +ATOM 12 CB VAL A 6 15.158 -1.351 2.758 0.009 +ATOM 13 CA THR A 7 19.657 -1.061 2.512 0.004 +ATOM 14 CB THR A 7 20.402 0.080 2.780 0.001 +ATOM 15 CA PRO A 8 20.202 -4.123 4.719 0.004 +ATOM 16 CB PRO A 8 20.683 -4.601 3.552 0.002 +ATOM 17 CA LEU A 9 23.514 -2.958 6.130 0.002 +ATOM 18 CB LEU A 9 24.508 -4.581 6.471 0.001 +ATOM 19 CA SER A 10 25.175 0.381 6.948 0.010 +ATOM 20 CB SER A 10 25.182 0.571 8.080 0.011 +ATOM 21 CA LEU A 11 27.109 2.107 4.199 0.011 +ATOM 22 CB LEU A 11 26.263 1.512 2.583 0.002 +ATOM 23 CA GLY A 12 30.603 3.391 5.171 0.001 +ATOM 24 CA ILE A 13 33.977 5.151 5.231 0.026 +ATOM 25 CB ILE A 13 33.393 6.558 6.144 0.000 +ATOM 26 CA GLU A 14 37.194 4.681 7.188 0.064 +ATOM 27 CB GLU A 14 38.958 3.300 7.370 0.035 +ATOM 28 CA THR A 15 38.889 6.198 10.358 0.009 +ATOM 29 CB THR A 15 38.484 6.510 11.649 0.084 +ATOM 30 CA MET A 16 42.245 7.432 11.549 0.008 +ATOM 31 CB MET A 16 42.727 9.422 12.317 0.000 +ATOM 32 CA GLY A 17 42.931 4.396 13.666 0.002 +ATOM 33 CA GLY A 18 40.349 2.134 11.933 0.010 +ATOM 34 CA VAL A 19 36.642 2.825 12.635 0.014 +ATOM 35 CB VAL A 19 35.996 3.660 13.606 0.001 +ATOM 36 CA MET A 20 34.016 2.870 9.856 0.019 +ATOM 37 CB MET A 20 32.177 1.979 9.130 0.009 +ATOM 38 CA THR A 21 31.832 5.980 10.548 0.021 +ATOM 39 CB THR A 21 30.689 6.634 11.064 0.091 +ATOM 40 CA THR A 22 28.638 5.475 8.581 0.007 +ATOM 41 CB THR A 22 27.637 4.836 9.292 0.003 +ATOM 42 CA LEU A 23 27.132 7.714 5.910 0.003 +ATOM 43 CB LEU A 23 28.614 8.679 5.118 0.002 +ATOM 44 CA ILE A 24 24.181 5.387 5.291 0.009 +ATOM 45 CB ILE A 24 23.627 5.648 3.605 0.002 +ATOM 46 CA ALA A 25 22.299 3.642 8.102 0.007 +ATOM 47 CB ALA A 25 21.936 4.117 8.535 0.005 +ATOM 48 CA LYS A 26 20.613 0.248 8.619 0.003 +ATOM 49 CB LYS A 26 20.508 -1.784 10.136 0.008 +ATOM 50 CA ASN A 27 17.338 -0.387 6.905 0.004 +ATOM 51 CB ASN A 27 17.034 -1.556 8.053 0.004 +ATOM 52 CA THR A 28 17.421 3.013 5.160 0.002 +ATOM 53 CB THR A 28 18.352 4.008 5.331 0.002 +ATOM 54 CA THR A 29 15.020 3.156 2.207 0.004 +ATOM 55 CB THR A 29 13.684 3.519 2.476 0.004 +ATOM 56 CA ILE A 30 16.428 3.580 -1.231 0.001 +ATOM 57 CB ILE A 30 17.546 2.299 -1.794 0.000 +ATOM 58 CA PRO A 31 16.662 6.924 -3.171 0.004 +ATOM 59 CB PRO A 31 15.663 6.616 -4.070 0.003 +ATOM 60 CA THR A 32 19.187 8.267 -0.687 0.014 +ATOM 61 CB THR A 32 19.261 7.452 0.424 0.003 +ATOM 62 CA LYS A 33 21.727 11.116 -0.861 0.003 +ATOM 63 CB LYS A 33 22.527 12.810 -2.525 0.001 +ATOM 64 CA HIS A 34 23.593 11.401 2.437 0.008 +ATOM 65 CB HIS A 34 22.209 10.395 3.688 0.001 +ATOM 66 CA SER A 35 26.538 13.659 3.234 0.018 +ATOM 67 CB SER A 35 26.555 14.254 2.261 0.026 +ATOM 68 CA GLN A 36 29.551 14.198 5.499 0.026 +ATOM 69 CB GLN A 36 29.826 13.315 7.531 0.028 +ATOM 70 CA VAL A 37 32.415 16.578 6.365 0.012 +ATOM 71 CB VAL A 37 32.745 17.946 5.972 0.064 +ATOM 72 CA PHE A 38 35.739 14.869 7.298 0.032 +ATOM 73 CB PHE A 38 34.699 13.086 6.336 0.005 +ATOM 74 CA SER A 39 39.323 16.142 6.915 0.000 +ATOM 75 CB SER A 39 39.722 17.222 6.815 0.005 +ATOM 76 CA THR A 40 42.921 15.183 6.193 0.006 +ATOM 77 CB THR A 40 43.885 16.002 5.648 0.005 +ATOM 78 CA ALA A 41 44.725 13.771 9.230 0.221 +ATOM 79 CB ALA A 41 44.637 13.008 9.084 0.080 +ATOM 80 CA GLU A 42 48.071 15.562 8.882 0.180 +ATOM 81 CB GLU A 42 49.449 14.046 7.912 0.032 +ATOM 82 CA ASP A 43 50.248 18.491 7.805 0.006 +ATOM 83 CB ASP A 43 50.363 19.203 9.313 0.019 +ATOM 84 CA ASN A 44 50.581 18.608 4.004 0.007 +ATOM 85 CB ASN A 44 51.935 19.256 3.242 0.007 +ATOM 86 CA GLN A 45 48.590 15.401 3.564 0.013 +ATOM 87 CB GLN A 45 47.386 13.674 4.348 0.005 +ATOM 88 CA SER A 46 48.825 15.775 -0.203 0.020 +ATOM 89 CB SER A 46 49.361 15.686 -1.217 0.013 +ATOM 90 CA ALA A 47 46.150 13.366 -1.362 0.006 +ATOM 91 CB ALA A 47 46.316 13.416 -2.109 0.010 +ATOM 92 CA VAL A 48 45.301 9.654 -1.286 0.025 +ATOM 93 CB VAL A 48 44.549 10.250 -0.299 0.054 +ATOM 94 CA SER A 49 42.405 7.822 0.449 0.051 +ATOM 95 CB SER A 49 42.932 6.890 0.867 0.001 +ATOM 96 CA ILE A 50 38.962 6.141 0.676 0.056 +ATOM 97 CB ILE A 50 37.947 7.465 0.012 0.005 +ATOM 98 CA HIS A 51 37.893 2.585 1.418 0.058 +ATOM 99 CB HIS A 51 38.424 0.962 2.621 0.013 +ATOM 100 CA VAL A 52 34.155 1.787 1.193 0.006 +ATOM 101 CB VAL A 52 33.142 2.415 0.451 0.029 +ATOM 102 CA LEU A 53 32.617 -0.523 3.757 0.006 +ATOM 103 CB LEU A 53 34.025 -1.001 5.014 0.003 +ATOM 104 CA GLN A 54 29.160 -2.130 3.882 0.010 +ATOM 105 CB GLN A 54 27.732 -3.643 3.016 0.010 +ATOM 106 CA GLY A 55 28.317 -2.430 7.622 0.009 +ATOM 107 CA GLU A 56 27.754 -3.027 11.323 0.009 +ATOM 108 CB GLU A 56 25.527 -2.669 11.192 0.001 +ATOM 109 CA ARG A 57 31.245 -3.327 12.791 0.005 +ATOM 110 CB ARG A 57 32.032 -5.941 14.074 0.001 +ATOM 111 CA LYS A 58 33.027 -0.305 14.223 0.021 +ATOM 112 CB LYS A 58 31.109 0.033 15.918 0.012 +ATOM 113 CA ARG A 59 36.481 -1.814 13.506 0.011 +ATOM 114 CB ARG A 59 38.575 -3.338 15.055 0.008 +ATOM 115 CA ALA A 60 36.624 -1.026 9.802 0.005 +ATOM 116 CB ALA A 60 37.009 -0.520 9.481 0.014 +ATOM 117 CA ALA A 61 38.491 -4.239 9.130 0.005 +ATOM 118 CB ALA A 61 39.133 -4.202 9.487 0.004 +ATOM 119 CA ASP A 62 35.492 -6.157 10.430 0.002 +ATOM 120 CB ASP A 62 35.952 -6.317 12.063 0.008 +ATOM 121 CA ASN A 63 33.164 -4.828 7.742 0.008 +ATOM 122 CB ASN A 63 32.596 -3.520 8.675 0.001 +ATOM 123 CA LYS A 64 32.976 -5.762 4.071 0.004 +ATOM 124 CB LYS A 64 32.250 -6.982 1.955 0.002 +ATOM 125 CA SER A 65 35.195 -3.478 2.011 0.001 +ATOM 126 CB SER A 65 36.269 -3.511 1.589 0.003 +ATOM 127 CA LEU A 66 33.249 -2.671 -1.152 0.001 +ATOM 128 CB LEU A 66 31.372 -2.653 -0.576 0.005 +ATOM 129 CA GLY A 67 36.167 -0.838 -2.762 0.016 +ATOM 130 CA GLN A 68 38.902 1.823 -2.783 0.002 +ATOM 131 CB GLN A 68 40.671 1.805 -1.420 0.004 +ATOM 132 CA PHE A 69 39.335 5.476 -3.749 0.010 +ATOM 133 CB PHE A 69 37.637 6.820 -4.543 0.002 +ATOM 134 CA ASN A 70 41.822 8.267 -4.296 0.003 +ATOM 135 CB ASN A 70 43.207 7.447 -3.777 0.008 +ATOM 136 CA LEU A 71 41.138 11.997 -4.849 0.003 +ATOM 137 CB LEU A 71 40.266 13.621 -4.284 0.006 +ATOM 138 CA ASP A 72 44.429 13.835 -5.122 0.009 +ATOM 139 CB ASP A 72 45.357 13.343 -6.459 0.013 +ATOM 140 CA GLY A 73 45.941 17.280 -5.381 0.017 +ATOM 141 CA ILE A 74 45.178 18.953 -1.951 0.004 +ATOM 142 CB ILE A 74 46.054 18.589 -0.434 0.005 +ATOM 143 CA ASN A 75 46.845 22.283 -1.581 0.002 +ATOM 144 CB ASN A 75 46.237 22.971 -2.971 0.011 +ATOM 145 CA PRO A 76 49.258 22.419 1.392 0.002 +ATOM 146 CB PRO A 76 49.980 22.962 0.405 0.007 +ATOM 147 CA ALA A 77 47.280 23.049 4.593 0.003 +ATOM 148 CB ALA A 77 46.551 23.009 4.467 0.006 +ATOM 149 CA PRO A 78 47.429 22.255 8.302 0.033 +ATOM 150 CB PRO A 78 47.194 23.569 8.379 0.006 +ATOM 151 CA ARG A 79 45.772 19.149 9.776 0.013 +ATOM 152 CB ARG A 79 45.680 17.386 12.221 0.001 +ATOM 153 CA GLY A 80 41.996 19.174 9.880 0.002 +ATOM 154 CA MET A 81 41.495 22.218 7.607 0.001 +ATOM 155 CB MET A 81 42.416 24.090 8.228 0.002 +ATOM 156 CA PRO A 82 40.700 20.878 4.202 0.017 +ATOM 157 CB PRO A 82 41.987 20.567 4.098 0.007 +ATOM 158 CA GLN A 83 36.956 19.912 3.966 0.005 +ATOM 159 CB GLN A 83 36.303 22.045 3.706 0.003 +ATOM 160 CA ILE A 84 36.531 17.706 0.946 0.008 +ATOM 161 CB ILE A 84 37.759 16.448 0.749 0.001 +ATOM 162 CA GLU A 85 32.923 16.842 0.294 0.005 +ATOM 163 CB GLU A 85 30.873 17.660 -0.062 0.008 +ATOM 164 CA VAL A 86 30.924 13.584 0.577 0.014 +ATOM 165 CB VAL A 86 31.446 12.416 0.045 0.003 +ATOM 166 CA THR A 87 27.794 11.960 -0.843 0.035 +ATOM 167 CB THR A 87 27.201 12.990 -1.648 0.055 +ATOM 168 CA PHE A 88 26.848 8.291 -0.505 0.039 +ATOM 169 CB PHE A 88 28.370 6.993 0.611 0.002 +ATOM 170 CA ASP A 89 24.214 8.200 -3.265 0.005 +ATOM 171 CB ASP A 89 23.535 9.130 -4.549 0.003 +ATOM 172 CA ILE A 90 22.023 5.199 -3.888 0.012 +ATOM 173 CB ILE A 90 22.188 3.964 -2.595 0.003 +ATOM 174 CA ASP A 91 19.706 5.575 -6.904 0.013 +ATOM 175 CB ASP A 91 20.480 4.998 -8.306 0.002 +ATOM 176 CA ALA A 92 16.465 3.755 -7.723 0.004 +ATOM 177 CB ALA A 92 15.970 4.006 -8.213 0.000 +ATOM 178 CA ASP A 93 18.329 1.024 -9.609 0.006 +ATOM 179 CB ASP A 93 18.423 1.461 -11.257 0.003 +ATOM 180 CA GLY A 94 20.163 0.177 -6.387 0.002 +ATOM 181 CA ILE A 95 23.410 1.859 -7.538 0.004 +ATOM 182 CB ILE A 95 23.677 1.635 -9.267 0.003 +ATOM 183 CA LEU A 96 25.872 3.182 -4.948 0.012 +ATOM 184 CB LEU A 96 26.739 3.244 -3.198 0.004 +ATOM 185 CA HIS A 97 27.571 6.281 -6.265 0.039 +ATOM 186 CB HIS A 97 26.409 6.394 -8.016 0.003 +ATOM 187 CA VAL A 98 30.494 7.819 -4.221 0.004 +ATOM 188 CB VAL A 98 31.221 7.289 -3.143 0.003 +ATOM 189 CA SER A 99 32.144 11.190 -4.620 0.003 +ATOM 190 CB SER A 99 31.633 11.917 -5.353 0.000 +ATOM 191 CA ALA A 100 34.891 13.661 -3.768 0.003 +ATOM 192 CB ALA A 100 35.467 13.910 -4.208 0.015 +ATOM 193 CA LYS A 101 35.287 17.466 -3.373 0.001 +ATOM 194 CB LYS A 101 33.274 18.346 -4.613 0.001 +ATOM 195 CA ASP A 102 36.147 21.099 -3.925 0.014 +ATOM 196 CB ASP A 102 36.818 22.662 -4.291 0.003 +ATOM 197 CA LYS A 103 35.562 23.606 -1.110 0.027 +ATOM 198 CB LYS A 103 33.768 22.217 0.002 0.005 +ATOM 199 CA ASN A 104 39.144 24.411 -2.289 0.015 +ATOM 200 CB ASN A 104 40.776 24.823 -2.179 0.021 +ATOM 201 CA SER A 105 40.425 23.113 -5.570 0.004 +ATOM 202 CB SER A 105 41.178 22.442 -6.217 0.035 +ATOM 203 CA GLY A 106 37.578 21.769 -7.716 0.002 +ATOM 204 CA LYS A 107 38.718 18.137 -7.637 0.002 +ATOM 205 CB LYS A 107 41.165 18.381 -8.282 0.005 +ATOM 206 CA GLU A 108 36.125 15.361 -8.066 0.011 +ATOM 207 CB GLU A 108 33.926 14.911 -7.899 0.000 +ATOM 208 CA GLN A 109 36.630 11.608 -7.659 0.026 +ATOM 209 CB GLN A 109 38.591 11.091 -8.593 0.006 +ATOM 210 CA LYS A 110 34.024 8.966 -8.484 0.006 +ATOM 211 CB LYS A 110 31.774 9.974 -9.099 0.009 +ATOM 212 CA ILE A 111 33.456 5.316 -7.448 0.005 +ATOM 213 CB ILE A 111 33.997 4.287 -6.079 0.000 +ATOM 214 CA THR A 112 30.320 3.502 -8.638 0.005 +ATOM 215 CB THR A 112 29.649 3.923 -9.746 0.008 +ATOM 216 CA ILE A 113 29.239 0.147 -7.259 0.007 +ATOM 217 CB ILE A 113 29.923 0.237 -5.613 0.002 +ATOM 218 CA LYS A 114 26.645 -2.294 -8.676 0.004 +ATOM 219 CB LYS A 114 27.787 -4.096 -10.069 0.005 +ATOM 220 CA ALA A 115 23.658 -3.066 -6.465 0.002 +ATOM 221 CB ALA A 115 23.049 -2.870 -6.847 0.007 +ATOM 222 CA SER A 116 24.618 -6.766 -6.494 0.002 +ATOM 223 CB SER A 116 25.027 -7.212 -7.498 0.004 +ATOM 224 CA SER A 117 27.950 -5.948 -4.802 0.006 +ATOM 225 CB SER A 117 28.653 -5.288 -5.417 0.003 +ATOM 226 CA GLY A 118 28.330 -6.184 -1.027 0.002 +ATOM 227 CA LEU A 119 27.451 -9.055 1.298 0.028 +ATOM 228 CB LEU A 119 28.255 -8.872 3.056 0.002 +ATOM 229 CA ASN A 120 24.997 -11.831 0.339 0.162 +ATOM 230 CB ASN A 120 25.411 -13.449 0.542 0.014 +ATOM 231 CA GLU A 121 21.986 -12.014 2.594 0.162 +ATOM 232 CB GLU A 121 20.128 -13.013 1.725 0.098 +ATOM 233 CA ASP A 122 23.397 -14.891 4.607 0.019 +ATOM 234 CB ASP A 122 22.857 -16.465 4.218 0.004 +ATOM 235 CA GLU A 123 26.560 -12.854 5.123 0.068 +ATOM 236 CB GLU A 123 27.757 -13.130 3.269 0.018 +ATOM 237 CA ILE A 124 24.449 -9.772 5.846 0.132 +ATOM 238 CB ILE A 124 23.038 -9.399 4.793 0.012 +ATOM 239 CA GLN A 125 22.769 -11.664 8.644 0.109 +ATOM 240 CB GLN A 125 21.461 -13.520 8.447 0.067 +ATOM 241 CA LYS A 126 26.192 -12.728 9.865 0.037 +ATOM 242 CB LYS A 126 28.520 -13.771 9.747 0.008 +ATOM 243 CA MET A 127 26.869 -9.011 9.804 0.072 +ATOM 244 CB MET A 127 29.030 -9.301 9.698 0.030 +ATOM 245 CA VAL A 128 24.223 -8.519 12.404 0.018 +ATOM 246 CB VAL A 128 22.789 -8.317 12.121 0.012 +ATOM 247 CA ARG A 129 24.879 -11.833 14.123 0.010 +ATOM 248 CB ARG A 129 24.089 -14.378 12.680 0.001 +ATOM 249 CA ASP A 130 28.501 -10.892 14.877 0.034 +ATOM 250 CB ASP A 130 29.487 -11.896 13.950 0.006 +ATOM 251 CA ALA A 131 27.889 -7.182 15.377 0.143 +ATOM 252 CB ALA A 131 27.501 -6.757 14.888 0.061 +ATOM 253 CA GLU A 132 25.940 -7.758 18.480 0.173 +ATOM 254 CB GLU A 132 23.839 -8.622 18.220 0.088 +ATOM 255 CA ALA A 133 28.212 -10.583 19.571 0.040 +ATOM 256 CB ALA A 133 28.233 -11.236 19.180 0.013 +ATOM 257 CA ASN A 134 31.077 -8.052 19.797 0.093 +ATOM 258 CB ASN A 134 31.789 -9.115 18.683 0.007 +ATOM 259 CA ALA A 135 28.874 -5.044 20.639 0.112 +ATOM 260 CB ALA A 135 28.155 -5.122 20.836 0.021 +ATOM 261 CA GLU A 136 30.836 -4.251 23.721 0.114 +ATOM 262 CB GLU A 136 31.166 -5.861 25.290 0.065 +ATOM 263 CA ALA A 137 34.089 -5.037 21.961 0.012 +ATOM 264 CB ALA A 137 34.285 -5.686 21.638 0.027 +ATOM 265 CA ASP A 138 33.136 -2.383 19.408 0.021 +ATOM 266 CB ASP A 138 32.523 -3.347 18.157 0.000 +ATOM 267 CA ARG A 139 32.321 -0.216 22.434 0.024 +ATOM 268 CB ARG A 139 30.392 0.954 24.487 0.002 +ATOM 269 CA LYS A 140 35.881 -0.720 23.691 0.011 +ATOM 270 CB LYS A 140 36.177 -1.901 25.956 0.007 +ATOM 271 CA PHE A 141 37.532 -0.589 20.237 0.172 +ATOM 272 CB PHE A 141 38.012 -0.006 18.064 0.009 +ATOM 273 CA GLU A 142 36.110 2.839 19.598 0.119 +ATOM 274 CB GLU A 142 33.865 3.289 19.885 0.089 +ATOM 275 CA GLU A 143 36.657 3.767 23.235 0.017 +ATOM 276 CB GLU A 143 36.190 3.242 25.345 0.010 +ATOM 277 CA LEU A 144 40.399 3.600 22.570 0.016 +ATOM 278 CB LEU A 144 41.736 2.236 22.182 0.004 +ATOM 279 CA VAL A 145 39.965 5.309 19.182 0.006 +ATOM 280 CB VAL A 145 39.845 4.782 17.874 0.004 +ATOM 281 CA GLN A 146 38.474 8.482 20.644 0.026 +ATOM 282 CB GLN A 146 36.737 9.555 21.532 0.006 +ATOM 283 CA THR A 147 40.789 8.389 23.691 0.058 +ATOM 284 CB THR A 147 41.501 7.555 24.523 0.007 +ATOM 285 CA ARG A 148 43.981 8.441 21.704 0.084 +ATOM 286 CB ARG A 148 44.342 6.607 19.266 0.026 +ATOM 287 CA ASN A 149 42.476 10.401 18.839 0.016 +ATOM 288 CB ASN A 149 41.786 9.816 17.413 0.010 +ATOM 289 CA GLN A 150 42.130 13.184 21.376 0.006 +ATOM 290 CB GLN A 150 40.408 12.769 22.710 0.004 +ATOM 291 CA GLY A 151 45.791 12.749 22.253 0.006 +ATOM 292 CA ASP A 152 46.861 13.056 18.619 0.001 +ATOM 293 CB ASP A 152 47.024 12.598 16.986 0.002 +ATOM 294 CA HIS A 153 45.145 16.452 18.791 0.003 +ATOM 295 CB HIS A 153 43.884 18.097 19.214 0.005 +ATOM 296 CA LEU A 154 47.027 17.072 22.027 0.004 +ATOM 297 CB LEU A 154 46.800 16.828 23.956 0.002 +ATOM 298 CA LEU A 155 50.294 15.997 20.418 0.003 +ATOM 299 CB LEU A 155 51.588 14.626 19.965 0.000 +ATOM 300 CA HIS A 156 49.719 18.033 17.258 0.008 +ATOM 301 CB HIS A 156 49.282 18.212 15.207 0.005 +ATOM 302 CA SER A 157 48.371 21.053 19.122 0.012 +ATOM 303 CB SER A 157 47.224 21.142 19.383 0.002 +ATOM 304 CA THR A 158 51.132 20.964 21.715 0.039 +ATOM 305 CB THR A 158 51.537 21.361 23.001 0.016 +ATOM 306 CA ARG A 159 53.882 20.182 19.234 0.257 +ATOM 307 CB ARG A 159 55.028 17.427 18.802 0.005 +ATOM 308 CA LYS A 160 53.736 23.458 17.445 0.277 +ATOM 309 CB LYS A 160 51.305 24.065 16.804 0.143 +ATOM 310 CA GLN A 161 52.046 25.335 20.297 0.041 +ATOM 311 CB GLN A 161 50.052 25.152 21.256 0.003 +ATOM 312 CA VAL A 162 55.338 25.315 22.289 0.153 +ATOM 313 CB VAL A 162 56.146 24.198 22.446 0.033 +ATOM 314 CA GLU A 163 57.213 26.114 19.122 0.216 +ATOM 315 CB GLU A 163 57.058 25.971 16.826 0.087 +ATOM 316 CA GLU A 164 55.442 29.413 18.668 0.071 +ATOM 317 CB GLU A 164 53.189 29.759 18.166 0.073 +ATOM 318 CA ALA A 165 55.872 30.194 22.326 0.001 +ATOM 319 CB ALA A 165 55.671 29.755 22.930 0.004 +ATOM 320 CA GLY A 166 59.570 29.971 21.455 0.006 +ATOM 321 CA ASP A 167 61.452 32.222 23.812 0.005 +ATOM 322 CB ASP A 167 62.870 32.720 23.027 0.007 +ATOM 323 CA LYS A 168 58.140 32.931 25.566 0.004 +ATOM 324 CB LYS A 168 56.331 34.187 24.296 0.000 +ATOM 325 CA LEU A 169 58.325 29.442 27.203 0.004 +ATOM 326 CB LEU A 169 57.695 27.659 26.747 0.001 +ATOM 327 CA PRO A 170 60.380 28.717 30.301 0.002 +ATOM 328 CB PRO A 170 59.347 29.309 30.914 0.000 +ATOM 329 CA ALA A 171 63.201 26.226 29.854 0.003 +ATOM 330 CB ALA A 171 63.912 26.337 29.998 0.010 +ATOM 331 CA ASP A 172 61.985 24.284 32.854 0.002 +ATOM 332 CB ASP A 172 62.630 24.850 34.325 0.003 +ATOM 333 CA ASP A 173 58.529 24.192 31.298 0.002 +ATOM 334 CB ASP A 173 57.727 25.504 32.056 0.002 +ATOM 335 CA LYS A 174 59.973 23.366 27.864 0.003 +ATOM 336 CB LYS A 174 60.963 23.671 25.538 0.001 +ATOM 337 CA THR A 175 61.823 20.324 29.126 0.002 +ATOM 338 CB THR A 175 63.017 20.394 29.882 0.003 +ATOM 339 CA ALA A 176 58.903 18.738 30.958 0.010 +ATOM 340 CB ALA A 176 58.578 19.049 31.565 0.005 +ATOM 341 CA ILE A 177 56.658 19.137 27.896 0.006 +ATOM 342 CB ILE A 177 56.121 20.609 28.729 0.005 +ATOM 343 CA GLU A 178 59.277 17.827 25.494 0.015 +ATOM 344 CB GLU A 178 60.165 19.274 24.004 0.003 +ATOM 345 CA SER A 179 59.566 14.711 27.652 0.009 +ATOM 346 CB SER A 179 60.287 14.858 28.531 0.007 +ATOM 347 CA ALA A 180 55.815 14.476 28.015 0.006 +ATOM 348 CB ALA A 180 55.420 14.898 28.481 0.019 +ATOM 349 CA LEU A 181 55.296 14.875 24.285 0.000 +ATOM 350 CB LEU A 181 54.870 16.615 23.550 0.004 +ATOM 351 CA THR A 182 57.775 12.100 23.569 0.003 +ATOM 352 CB THR A 182 59.146 12.065 23.538 0.007 +ATOM 353 CA ALA A 183 55.986 9.841 26.019 0.003 +ATOM 354 CB ALA A 183 55.959 9.957 26.760 0.006 +ATOM 355 CA LEU A 184 52.628 10.653 24.456 0.002 +ATOM 356 CB LEU A 184 51.062 11.779 24.275 0.004 +ATOM 357 CA GLU A 185 54.083 9.880 21.025 0.005 +ATOM 358 CB GLU A 185 55.234 10.557 19.207 0.003 +ATOM 359 CA THR A 186 55.170 6.481 22.287 0.005 +ATOM 360 CB THR A 186 56.346 6.178 22.957 0.010 +ATOM 361 CA ALA A 187 51.885 5.982 24.071 0.009 +ATOM 362 CB ALA A 187 51.634 6.426 24.607 0.005 +ATOM 363 CA LEU A 188 50.068 6.730 20.814 0.003 +ATOM 364 CB LEU A 188 49.417 8.558 20.635 0.004 +ATOM 365 CA LYS A 189 51.983 3.935 19.070 0.001 +ATOM 366 CB LYS A 189 54.090 4.847 18.025 0.002 +ATOM 367 CA GLY A 190 50.268 1.245 21.176 0.007 +ATOM 368 CA GLU A 191 46.939 -0.140 22.369 0.012 +ATOM 369 CB GLU A 191 46.456 -1.051 20.355 0.002 +ATOM 370 CA ASP A 192 46.730 0.747 26.057 0.011 +ATOM 371 CB ASP A 192 47.468 0.551 27.578 0.001 +ATOM 372 CA LYS A 193 44.007 3.363 26.505 0.015 +ATOM 373 CB LYS A 193 41.580 3.823 27.070 0.011 +ATOM 374 CA ALA A 194 45.096 3.898 30.119 0.001 +ATOM 375 CB ALA A 194 45.063 3.384 30.667 0.004 +ATOM 376 CA ALA A 195 48.680 4.480 29.049 0.001 +ATOM 377 CB ALA A 195 49.073 3.976 28.661 0.017 +ATOM 378 CA ILE A 196 47.510 7.021 26.491 0.012 +ATOM 379 CB ILE A 196 46.989 6.339 24.952 0.003 +ATOM 380 CA GLU A 197 45.282 8.574 29.140 0.021 +ATOM 381 CB GLU A 197 43.243 7.649 29.503 0.010 +ATOM 382 CA ALA A 198 48.046 8.306 31.733 0.011 +ATOM 383 CB ALA A 198 48.580 7.824 31.896 0.007 +ATOM 384 CA LYS A 199 50.504 10.308 29.743 0.021 +ATOM 385 CB LYS A 199 52.285 8.837 28.718 0.008 +ATOM 386 CA MET A 200 47.870 12.769 28.328 0.001 +ATOM 387 CB MET A 200 46.209 12.323 27.007 0.004 +ATOM 388 CA GLN A 201 47.381 13.715 31.976 0.004 +ATOM 389 CB GLN A 201 46.813 12.670 33.853 0.001 +ATOM 390 CA GLU A 202 51.165 13.991 32.289 0.001 +ATOM 391 CB GLU A 202 53.286 13.286 32.159 0.000 +ATOM 392 CA LEU A 203 51.061 16.528 29.483 0.003 +ATOM 393 CB LEU A 203 51.006 16.252 27.561 0.000 +ATOM 394 CA ALA A 204 48.193 18.261 31.205 0.000 +ATOM 395 CB ALA A 204 47.507 17.937 31.306 0.001 +ATOM 396 CA GLN A 205 50.156 18.202 34.479 0.006 +ATOM 397 CB GLN A 205 49.530 16.468 35.728 0.003 +ATOM 398 CA VAL A 206 53.000 20.195 32.928 0.008 +ATOM 399 CB VAL A 206 53.875 19.146 32.646 0.012 +ATOM 400 CA SER A 207 51.605 22.444 30.224 0.006 +ATOM 401 CB SER A 207 51.454 21.747 29.359 0.003 +ATOM 402 CA GLN A 208 50.106 25.029 32.620 0.004 +ATOM 403 CB GLN A 208 49.209 25.369 34.621 0.003 +ATOM 404 CA LYS A 209 52.464 27.827 31.522 0.002 +ATOM 405 CB LYS A 209 53.903 29.966 31.595 0.007 +ATOM 406 CA LEU A 210 52.256 26.984 27.832 0.002 +ATOM 407 CB LEU A 210 52.200 26.209 26.045 0.010 +ATOM 408 CA MET A 211 48.491 27.146 27.908 0.033 +ATOM 409 CB MET A 211 47.903 25.107 27.536 0.001 +ATOM 410 CA GLU A 212 48.776 30.585 29.503 0.016 +ATOM 411 CB GLU A 212 50.111 31.899 30.760 0.005 +ATOM 412 CA ILE A 213 51.048 31.616 26.645 0.001 +ATOM 413 CB ILE A 213 52.788 31.640 26.971 0.006 +ATOM 414 CA ALA A 214 49.058 29.767 23.976 0.000 +ATOM 415 CB ALA A 214 48.967 29.031 23.899 0.029 +ATOM 416 CA GLN A 215 45.904 31.385 25.334 0.004 +ATOM 417 CB GLN A 215 44.508 32.402 26.701 0.001 +TER +ATOM 418 CA ASN B 1 35.794 17.064 12.531 0.004 +ATOM 419 CB ASN B 1 35.765 18.604 13.173 0.002 +ATOM 420 CA ARG B 2 36.616 13.480 11.557 0.006 +ATOM 421 CB ARG B 2 35.683 11.237 13.336 0.002 +ATOM 422 CA LEU B 3 39.934 12.896 9.836 0.019 +ATOM 423 CB LEU B 3 41.084 14.141 10.827 0.004 +ATOM 424 CA LEU B 4 40.277 9.763 7.682 0.042 +ATOM 425 CB LEU B 4 38.609 9.464 8.628 0.033 +ATOM 426 CA LEU B 5 43.745 8.924 6.343 0.008 +ATOM 427 CB LEU B 5 44.624 7.774 7.622 0.006 +ATOM 428 CA THR B 6 46.071 8.666 3.373 0.015 +ATOM 429 CB THR B 6 47.038 9.569 2.890 0.019 +ATOM 430 CA GLY B 7 47.144 5.529 1.543 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.60 ENERGY -3.04636E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.020 +ATOM 2 CB VAL A 1 2.594 0.623 -0.286 0.025 +ATOM 3 CA LEU A 2 3.554 -3.823 0.000 0.037 +ATOM 4 CB LEU A 2 2.864 -5.388 -0.964 0.004 +ATOM 5 CA LEU A 3 7.310 -3.785 0.516 0.095 +ATOM 6 CB LEU A 3 7.904 -4.589 -1.017 0.032 +ATOM 7 CA LEU A 4 10.086 -1.177 0.383 0.004 +ATOM 8 CB LEU A 4 9.733 -0.003 1.890 0.014 +ATOM 9 CA ASP A 5 13.535 -1.310 -1.195 0.002 +ATOM 10 CB ASP A 5 13.374 -0.991 -2.874 0.001 +ATOM 11 CA VAL A 6 15.959 -0.933 1.702 0.002 +ATOM 12 CB VAL A 6 15.159 -1.367 2.740 0.006 +ATOM 13 CA THR A 7 19.662 -1.075 2.497 0.003 +ATOM 14 CB THR A 7 20.405 0.061 2.778 0.001 +ATOM 15 CA PRO A 8 20.196 -4.147 4.698 0.006 +ATOM 16 CB PRO A 8 20.682 -4.629 3.523 0.003 +ATOM 17 CA LEU A 9 23.522 -2.992 6.104 0.002 +ATOM 18 CB LEU A 9 24.510 -4.625 6.437 0.001 +ATOM 19 CA SER A 10 25.179 0.323 6.956 0.008 +ATOM 20 CB SER A 10 25.189 0.511 8.075 0.010 +ATOM 21 CA LEU A 11 27.100 2.074 4.210 0.008 +ATOM 22 CB LEU A 11 26.265 1.499 2.595 0.002 +ATOM 23 CA GLY A 12 30.600 3.349 5.198 0.001 +ATOM 24 CA ILE A 13 33.982 5.120 5.256 0.036 +ATOM 25 CB ILE A 13 33.393 6.517 6.187 0.000 +ATOM 26 CA GLU A 14 37.197 4.657 7.248 0.049 +ATOM 27 CB GLU A 14 38.975 3.245 7.402 0.038 +ATOM 28 CA THR A 15 38.874 6.129 10.407 0.011 +ATOM 29 CB THR A 15 38.492 6.425 11.665 0.079 +ATOM 30 CA MET A 16 42.245 7.346 11.589 0.005 +ATOM 31 CB MET A 16 42.730 9.338 12.379 0.001 +ATOM 32 CA GLY A 17 42.927 4.298 13.699 0.004 +ATOM 33 CA GLY A 18 40.353 2.054 11.952 0.011 +ATOM 34 CA VAL A 19 36.647 2.730 12.667 0.015 +ATOM 35 CB VAL A 19 36.000 3.565 13.631 0.001 +ATOM 36 CA MET A 20 34.020 2.833 9.872 0.014 +ATOM 37 CB MET A 20 32.170 1.919 9.141 0.009 +ATOM 38 CA THR A 21 31.823 5.902 10.599 0.017 +ATOM 39 CB THR A 21 30.715 6.541 11.109 0.092 +ATOM 40 CA THR A 22 28.628 5.405 8.608 0.008 +ATOM 41 CB THR A 22 27.633 4.772 9.323 0.004 +ATOM 42 CA LEU A 23 27.137 7.679 5.957 0.004 +ATOM 43 CB LEU A 23 28.613 8.648 5.176 0.002 +ATOM 44 CA ILE A 24 24.189 5.348 5.326 0.006 +ATOM 45 CB ILE A 24 23.631 5.626 3.646 0.002 +ATOM 46 CA ALA A 25 22.310 3.598 8.124 0.006 +ATOM 47 CB ALA A 25 21.943 4.058 8.562 0.003 +ATOM 48 CA LYS A 26 20.615 0.192 8.620 0.005 +ATOM 49 CB LYS A 26 20.511 -1.857 10.131 0.008 +ATOM 50 CA ASN A 27 17.344 -0.429 6.894 0.006 +ATOM 51 CB ASN A 27 17.031 -1.613 8.038 0.005 +ATOM 52 CA THR A 28 17.415 2.981 5.177 0.001 +ATOM 53 CB THR A 28 18.353 3.970 5.363 0.002 +ATOM 54 CA THR A 29 15.027 3.138 2.228 0.006 +ATOM 55 CB THR A 29 13.691 3.500 2.499 0.003 +ATOM 56 CA ILE A 30 16.437 3.595 -1.208 0.004 +ATOM 57 CB ILE A 30 17.549 2.312 -1.779 0.001 +ATOM 58 CA PRO A 31 16.662 6.936 -3.129 0.007 +ATOM 59 CB PRO A 31 15.668 6.642 -4.020 0.004 +ATOM 60 CA THR A 32 19.187 8.266 -0.630 0.011 +ATOM 61 CB THR A 32 19.264 7.452 0.471 0.003 +ATOM 62 CA LYS A 33 21.718 11.109 -0.787 0.004 +ATOM 63 CB LYS A 33 22.529 12.827 -2.442 0.002 +ATOM 64 CA HIS A 34 23.607 11.385 2.512 0.007 +ATOM 65 CB HIS A 34 22.211 10.367 3.759 0.001 +ATOM 66 CA SER A 35 26.543 13.643 3.331 0.016 +ATOM 67 CB SER A 35 26.560 14.238 2.372 0.022 +ATOM 68 CA GLN A 36 29.564 14.176 5.587 0.027 +ATOM 69 CB GLN A 36 29.838 13.256 7.631 0.025 +ATOM 70 CA VAL A 37 32.426 16.533 6.462 0.016 +ATOM 71 CB VAL A 37 32.743 17.882 6.100 0.060 +ATOM 72 CA PHE A 38 35.741 14.839 7.401 0.031 +ATOM 73 CB PHE A 38 34.698 13.038 6.419 0.005 +ATOM 74 CA SER A 39 39.325 16.110 7.021 0.001 +ATOM 75 CB SER A 39 39.716 17.174 6.931 0.006 +ATOM 76 CA THR A 40 42.919 15.128 6.299 0.007 +ATOM 77 CB THR A 40 43.880 15.965 5.758 0.004 +ATOM 78 CA ALA A 41 44.745 13.718 9.320 0.204 +ATOM 79 CB ALA A 41 44.645 12.974 9.178 0.091 +ATOM 80 CA GLU A 42 48.115 15.440 8.943 0.172 +ATOM 81 CB GLU A 42 49.437 13.999 8.013 0.025 +ATOM 82 CA ASP A 43 50.234 18.432 7.931 0.005 +ATOM 83 CB ASP A 43 50.366 19.142 9.456 0.019 +ATOM 84 CA ASN A 44 50.595 18.587 4.142 0.006 +ATOM 85 CB ASN A 44 51.937 19.236 3.380 0.008 +ATOM 86 CA GLN A 45 48.591 15.381 3.658 0.011 +ATOM 87 CB GLN A 45 47.384 13.639 4.440 0.004 +ATOM 88 CA SER A 46 48.823 15.760 -0.106 0.019 +ATOM 89 CB SER A 46 49.361 15.690 -1.101 0.010 +ATOM 90 CA ALA A 47 46.147 13.366 -1.271 0.007 +ATOM 91 CB ALA A 47 46.312 13.438 -2.022 0.011 +ATOM 92 CA VAL A 48 45.312 9.658 -1.227 0.019 +ATOM 93 CB VAL A 48 44.548 10.255 -0.207 0.057 +ATOM 94 CA SER A 49 42.417 7.831 0.488 0.056 +ATOM 95 CB SER A 49 42.934 6.880 0.916 0.002 +ATOM 96 CA ILE A 50 38.977 6.158 0.710 0.060 +ATOM 97 CB ILE A 50 37.955 7.466 0.065 0.006 +ATOM 98 CA HIS A 51 37.873 2.589 1.409 0.052 +ATOM 99 CB HIS A 51 38.426 0.935 2.635 0.014 +ATOM 100 CA VAL A 52 34.145 1.790 1.207 0.005 +ATOM 101 CB VAL A 52 33.157 2.406 0.474 0.022 +ATOM 102 CA LEU A 53 32.625 -0.546 3.746 0.006 +ATOM 103 CB LEU A 53 34.027 -1.033 5.002 0.002 +ATOM 104 CA GLN A 54 29.160 -2.153 3.888 0.010 +ATOM 105 CB GLN A 54 27.729 -3.671 2.990 0.008 +ATOM 106 CA GLY A 55 28.333 -2.484 7.600 0.011 +ATOM 107 CA GLU A 56 27.752 -3.101 11.289 0.007 +ATOM 108 CB GLU A 56 25.530 -2.743 11.174 0.000 +ATOM 109 CA ARG A 57 31.247 -3.408 12.765 0.004 +ATOM 110 CB ARG A 57 32.036 -6.034 14.034 0.001 +ATOM 111 CA LYS A 58 33.017 -0.403 14.227 0.020 +ATOM 112 CB LYS A 58 31.119 -0.078 15.911 0.012 +ATOM 113 CA ARG A 59 36.468 -1.899 13.495 0.013 +ATOM 114 CB ARG A 59 38.575 -3.443 15.040 0.008 +ATOM 115 CA ALA A 60 36.620 -1.102 9.784 0.006 +ATOM 116 CB ALA A 60 37.006 -0.573 9.473 0.017 +ATOM 117 CA ALA A 61 38.495 -4.306 9.106 0.005 +ATOM 118 CB ALA A 61 39.136 -4.266 9.464 0.004 +ATOM 119 CA ASP A 62 35.493 -6.231 10.393 0.002 +ATOM 120 CB ASP A 62 35.958 -6.405 12.023 0.008 +ATOM 121 CA ASN A 63 33.160 -4.883 7.703 0.006 +ATOM 122 CB ASN A 63 32.595 -3.578 8.650 0.001 +ATOM 123 CA LYS A 64 32.981 -5.801 4.027 0.005 +ATOM 124 CB LYS A 64 32.252 -6.999 1.905 0.002 +ATOM 125 CA SER A 65 35.195 -3.493 1.986 0.000 +ATOM 126 CB SER A 65 36.271 -3.526 1.568 0.003 +ATOM 127 CA LEU A 66 33.256 -2.665 -1.170 0.001 +ATOM 128 CB LEU A 66 31.381 -2.647 -0.595 0.006 +ATOM 129 CA GLY A 67 36.162 -0.815 -2.774 0.014 +ATOM 130 CA GLN A 68 38.892 1.840 -2.781 0.004 +ATOM 131 CB GLN A 68 40.666 1.816 -1.410 0.004 +ATOM 132 CA PHE A 69 39.344 5.494 -3.708 0.005 +ATOM 133 CB PHE A 69 37.639 6.850 -4.494 0.002 +ATOM 134 CA ASN A 70 41.819 8.289 -4.239 0.002 +ATOM 135 CB ASN A 70 43.201 7.468 -3.729 0.006 +ATOM 136 CA LEU A 71 41.136 12.032 -4.767 0.001 +ATOM 137 CB LEU A 71 40.269 13.653 -4.185 0.006 +ATOM 138 CA ASP A 72 44.430 13.871 -5.022 0.018 +ATOM 139 CB ASP A 72 45.368 13.383 -6.375 0.013 +ATOM 140 CA GLY A 73 45.953 17.332 -5.262 0.011 +ATOM 141 CA ILE A 74 45.189 18.962 -1.819 0.004 +ATOM 142 CB ILE A 74 46.051 18.588 -0.315 0.010 +ATOM 143 CA ASN A 75 46.846 22.299 -1.426 0.004 +ATOM 144 CB ASN A 75 46.231 22.997 -2.819 0.011 +ATOM 145 CA PRO A 76 49.256 22.410 1.546 0.001 +ATOM 146 CB PRO A 76 49.981 22.955 0.568 0.006 +ATOM 147 CA ALA A 77 47.287 23.011 4.751 0.002 +ATOM 148 CB ALA A 77 46.560 22.978 4.625 0.005 +ATOM 149 CA PRO A 78 47.427 22.212 8.456 0.026 +ATOM 150 CB PRO A 78 47.197 23.504 8.539 0.005 +ATOM 151 CA ARG A 79 45.774 19.102 9.894 0.016 +ATOM 152 CB ARG A 79 45.681 17.304 12.340 0.001 +ATOM 153 CA GLY A 80 41.996 19.109 10.013 0.005 +ATOM 154 CA MET A 81 41.492 22.163 7.764 0.001 +ATOM 155 CB MET A 81 42.414 24.033 8.393 0.002 +ATOM 156 CA PRO A 82 40.708 20.848 4.338 0.011 +ATOM 157 CB PRO A 82 41.981 20.542 4.239 0.007 +ATOM 158 CA GLN A 83 36.975 19.881 4.104 0.013 +ATOM 159 CB GLN A 83 36.306 22.023 3.852 0.003 +ATOM 160 CA ILE A 84 36.534 17.699 1.061 0.011 +ATOM 161 CB ILE A 84 37.759 16.443 0.862 0.000 +ATOM 162 CA GLU A 85 32.925 16.822 0.420 0.005 +ATOM 163 CB GLU A 85 30.865 17.662 0.057 0.011 +ATOM 164 CA VAL A 86 30.920 13.584 0.656 0.016 +ATOM 165 CB VAL A 86 31.449 12.412 0.125 0.004 +ATOM 166 CA THR A 87 27.798 11.974 -0.771 0.037 +ATOM 167 CB THR A 87 27.213 12.982 -1.553 0.053 +ATOM 168 CA PHE A 88 26.842 8.320 -0.457 0.037 +ATOM 169 CB PHE A 88 28.376 6.990 0.658 0.001 +ATOM 170 CA ASP A 89 24.213 8.226 -3.224 0.004 +ATOM 171 CB ASP A 89 23.540 9.162 -4.483 0.005 +ATOM 172 CA ILE A 90 22.022 5.224 -3.851 0.009 +ATOM 173 CB ILE A 90 22.188 3.984 -2.573 0.003 +ATOM 174 CA ASP A 91 19.708 5.631 -6.850 0.010 +ATOM 175 CB ASP A 91 20.485 5.052 -8.276 0.002 +ATOM 176 CA ALA A 92 16.460 3.808 -7.696 0.003 +ATOM 177 CB ALA A 92 15.973 4.062 -8.185 0.000 +ATOM 178 CA ASP A 93 18.328 1.088 -9.597 0.005 +ATOM 179 CB ASP A 93 18.420 1.539 -11.251 0.003 +ATOM 180 CA GLY A 94 20.175 0.218 -6.380 0.002 +ATOM 181 CA ILE A 95 23.405 1.918 -7.526 0.005 +ATOM 182 CB ILE A 95 23.676 1.702 -9.254 0.003 +ATOM 183 CA LEU A 96 25.867 3.213 -4.926 0.018 +ATOM 184 CB LEU A 96 26.742 3.260 -3.179 0.005 +ATOM 185 CA HIS A 97 27.599 6.322 -6.210 0.033 +ATOM 186 CB HIS A 97 26.414 6.453 -7.973 0.005 +ATOM 187 CA VAL A 98 30.498 7.843 -4.158 0.002 +ATOM 188 CB VAL A 98 31.221 7.315 -3.095 0.002 +ATOM 189 CA SER A 99 32.140 11.229 -4.546 0.002 +ATOM 190 CB SER A 99 31.635 11.952 -5.275 0.000 +ATOM 191 CA ALA A 100 34.892 13.682 -3.673 0.002 +ATOM 192 CB ALA A 100 35.465 13.927 -4.112 0.015 +ATOM 193 CA LYS A 101 35.287 17.483 -3.260 0.003 +ATOM 194 CB LYS A 101 33.272 18.376 -4.491 0.002 +ATOM 195 CA ASP A 102 36.143 21.126 -3.777 0.005 +ATOM 196 CB ASP A 102 36.816 22.688 -4.140 0.003 +ATOM 197 CA LYS A 103 35.554 23.605 -0.949 0.020 +ATOM 198 CB LYS A 103 33.774 22.219 0.147 0.006 +ATOM 199 CA ASN A 104 39.128 24.428 -2.137 0.015 +ATOM 200 CB ASN A 104 40.790 24.843 -2.012 0.014 +ATOM 201 CA SER A 105 40.423 23.140 -5.412 0.004 +ATOM 202 CB SER A 105 41.164 22.489 -6.056 0.033 +ATOM 203 CA GLY A 106 37.592 21.828 -7.565 0.001 +ATOM 204 CA LYS A 107 38.713 18.186 -7.520 0.003 +ATOM 205 CB LYS A 107 41.169 18.436 -8.164 0.005 +ATOM 206 CA GLU A 108 36.130 15.411 -7.964 0.011 +ATOM 207 CB GLU A 108 33.927 14.964 -7.799 0.000 +ATOM 208 CA GLN A 109 36.641 11.660 -7.595 0.020 +ATOM 209 CB GLN A 109 38.588 11.150 -8.524 0.005 +ATOM 210 CA LYS A 110 34.044 9.024 -8.420 0.004 +ATOM 211 CB LYS A 110 31.768 10.040 -9.032 0.007 +ATOM 212 CA ILE A 111 33.452 5.361 -7.414 0.003 +ATOM 213 CB ILE A 111 33.999 4.330 -6.052 0.001 +ATOM 214 CA THR A 112 30.316 3.568 -8.618 0.003 +ATOM 215 CB THR A 112 29.644 3.993 -9.726 0.011 +ATOM 216 CA ILE A 113 29.246 0.200 -7.260 0.006 +ATOM 217 CB ILE A 113 29.924 0.273 -5.616 0.003 +ATOM 218 CA LYS A 114 26.651 -2.229 -8.681 0.003 +ATOM 219 CB LYS A 114 27.793 -4.031 -10.092 0.005 +ATOM 220 CA ALA A 115 23.650 -3.029 -6.487 0.002 +ATOM 221 CB ALA A 115 23.045 -2.822 -6.872 0.005 +ATOM 222 CA SER A 116 24.627 -6.722 -6.534 0.001 +ATOM 223 CB SER A 116 25.033 -7.159 -7.543 0.005 +ATOM 224 CA SER A 117 27.943 -5.923 -4.848 0.006 +ATOM 225 CB SER A 117 28.653 -5.256 -5.456 0.003 +ATOM 226 CA GLY A 118 28.329 -6.171 -1.075 0.002 +ATOM 227 CA LEU A 119 27.462 -9.070 1.236 0.020 +ATOM 228 CB LEU A 119 28.259 -8.894 2.999 0.002 +ATOM 229 CA ASN A 120 24.975 -11.815 0.283 0.136 +ATOM 230 CB ASN A 120 25.407 -13.458 0.457 0.010 +ATOM 231 CA GLU A 121 21.940 -12.073 2.468 0.141 +ATOM 232 CB GLU A 121 20.156 -13.016 1.645 0.081 +ATOM 233 CA ASP A 122 23.385 -14.902 4.505 0.021 +ATOM 234 CB ASP A 122 22.854 -16.492 4.109 0.003 +ATOM 235 CA GLU A 123 26.579 -12.887 5.054 0.058 +ATOM 236 CB GLU A 123 27.769 -13.155 3.172 0.015 +ATOM 237 CA ILE A 124 24.426 -9.822 5.810 0.127 +ATOM 238 CB ILE A 124 23.036 -9.431 4.738 0.009 +ATOM 239 CA GLN A 125 22.740 -11.758 8.524 0.104 +ATOM 240 CB GLN A 125 21.473 -13.556 8.345 0.057 +ATOM 241 CA LYS A 126 26.175 -12.782 9.781 0.031 +ATOM 242 CB LYS A 126 28.529 -13.839 9.656 0.005 +ATOM 243 CA MET A 127 26.907 -9.067 9.761 0.053 +ATOM 244 CB MET A 127 29.018 -9.361 9.638 0.019 +ATOM 245 CA VAL A 128 24.237 -8.611 12.317 0.006 +ATOM 246 CB VAL A 128 22.790 -8.405 12.056 0.006 +ATOM 247 CA ARG A 129 24.878 -11.923 14.051 0.009 +ATOM 248 CB ARG A 129 24.092 -14.466 12.580 0.002 +ATOM 249 CA ASP A 130 28.509 -10.982 14.802 0.017 +ATOM 250 CB ASP A 130 29.494 -11.990 13.863 0.005 +ATOM 251 CA ALA A 131 27.877 -7.280 15.353 0.129 +ATOM 252 CB ALA A 131 27.514 -6.874 14.855 0.052 +ATOM 253 CA GLU A 132 25.893 -7.930 18.402 0.142 +ATOM 254 CB GLU A 132 23.868 -8.742 18.158 0.065 +ATOM 255 CA ALA A 133 28.199 -10.698 19.483 0.032 +ATOM 256 CB ALA A 133 28.239 -11.355 19.109 0.019 +ATOM 257 CA ASN A 134 31.078 -8.168 19.760 0.051 +ATOM 258 CB ASN A 134 31.795 -9.245 18.614 0.004 +ATOM 259 CA ALA A 135 28.886 -5.164 20.622 0.099 +ATOM 260 CB ALA A 135 28.167 -5.257 20.791 0.024 +ATOM 261 CA GLU A 136 30.842 -4.477 23.719 0.095 +ATOM 262 CB GLU A 136 31.163 -6.019 25.230 0.049 +ATOM 263 CA ALA A 137 34.079 -5.180 21.925 0.010 +ATOM 264 CB ALA A 137 34.278 -5.819 21.595 0.029 +ATOM 265 CA ASP A 138 33.135 -2.512 19.381 0.015 +ATOM 266 CB ASP A 138 32.524 -3.470 18.133 0.000 +ATOM 267 CA ARG A 139 32.336 -0.379 22.419 0.020 +ATOM 268 CB ARG A 139 30.397 0.785 24.492 0.002 +ATOM 269 CA LYS A 140 35.886 -0.893 23.690 0.009 +ATOM 270 CB LYS A 140 36.182 -2.078 25.935 0.007 +ATOM 271 CA PHE A 141 37.520 -0.699 20.236 0.170 +ATOM 272 CB PHE A 141 38.006 -0.124 18.066 0.008 +ATOM 273 CA GLU A 142 36.044 2.687 19.622 0.106 +ATOM 274 CB GLU A 142 33.893 3.143 19.902 0.078 +ATOM 275 CA GLU A 143 36.660 3.617 23.248 0.018 +ATOM 276 CB GLU A 143 36.188 3.067 25.375 0.009 +ATOM 277 CA LEU A 144 40.418 3.439 22.586 0.011 +ATOM 278 CB LEU A 144 41.742 2.088 22.193 0.003 +ATOM 279 CA VAL A 145 39.966 5.172 19.220 0.007 +ATOM 280 CB VAL A 145 39.844 4.664 17.911 0.004 +ATOM 281 CA GLN A 146 38.472 8.338 20.709 0.020 +ATOM 282 CB GLN A 146 36.737 9.411 21.603 0.006 +ATOM 283 CA THR A 147 40.813 8.255 23.731 0.062 +ATOM 284 CB THR A 147 41.510 7.388 24.572 0.005 +ATOM 285 CA ARG A 148 43.970 8.247 21.732 0.081 +ATOM 286 CB ARG A 148 44.338 6.480 19.324 0.022 +ATOM 287 CA ASN A 149 42.466 10.281 18.901 0.016 +ATOM 288 CB ASN A 149 41.792 9.705 17.482 0.009 +ATOM 289 CA GLN A 150 42.133 13.051 21.458 0.007 +ATOM 290 CB GLN A 150 40.404 12.616 22.798 0.004 +ATOM 291 CA GLY A 151 45.807 12.589 22.340 0.005 +ATOM 292 CA ASP A 152 46.862 12.935 18.710 0.001 +ATOM 293 CB ASP A 152 47.028 12.485 17.068 0.001 +ATOM 294 CA HIS A 153 45.148 16.320 18.905 0.003 +ATOM 295 CB HIS A 153 43.886 17.968 19.342 0.004 +ATOM 296 CA LEU A 154 47.036 16.925 22.131 0.003 +ATOM 297 CB LEU A 154 46.804 16.662 24.066 0.002 +ATOM 298 CA LEU A 155 50.296 15.854 20.526 0.003 +ATOM 299 CB LEU A 155 51.589 14.491 20.064 0.000 +ATOM 300 CA HIS A 156 49.717 17.911 17.384 0.008 +ATOM 301 CB HIS A 156 49.279 18.106 15.327 0.004 +ATOM 302 CA SER A 157 48.376 20.924 19.276 0.012 +ATOM 303 CB SER A 157 47.229 21.009 19.528 0.003 +ATOM 304 CA THR A 158 51.123 20.817 21.865 0.031 +ATOM 305 CB THR A 158 51.531 21.201 23.136 0.014 +ATOM 306 CA ARG A 159 53.887 20.083 19.379 0.238 +ATOM 307 CB ARG A 159 55.030 17.292 18.920 0.006 +ATOM 308 CA LYS A 160 53.644 23.335 17.563 0.218 +ATOM 309 CB LYS A 160 51.340 23.937 16.967 0.117 +ATOM 310 CA GLN A 161 52.044 25.205 20.490 0.032 +ATOM 311 CB GLN A 161 50.052 25.007 21.430 0.003 +ATOM 312 CA VAL A 162 55.376 25.174 22.427 0.158 +ATOM 313 CB VAL A 162 56.165 24.045 22.608 0.022 +ATOM 314 CA GLU A 163 57.174 25.990 19.252 0.218 +ATOM 315 CB GLU A 163 57.054 25.867 17.026 0.073 +ATOM 316 CA GLU A 164 55.401 29.263 18.873 0.079 +ATOM 317 CB GLU A 164 53.215 29.627 18.375 0.065 +ATOM 318 CA ALA A 165 55.870 30.036 22.535 0.003 +ATOM 319 CB ALA A 165 55.669 29.595 23.130 0.002 +ATOM 320 CA GLY A 166 59.576 29.823 21.650 0.005 +ATOM 321 CA ASP A 167 61.457 32.065 24.025 0.005 +ATOM 322 CB ASP A 167 62.872 32.571 23.244 0.007 +ATOM 323 CA LYS A 168 58.151 32.751 25.794 0.003 +ATOM 324 CB LYS A 168 56.334 34.021 24.527 0.001 +ATOM 325 CA LEU A 169 58.319 29.251 27.395 0.003 +ATOM 326 CB LEU A 169 57.697 27.479 26.936 0.001 +ATOM 327 CA PRO A 170 60.383 28.511 30.495 0.002 +ATOM 328 CB PRO A 170 59.348 29.098 31.110 0.000 +ATOM 329 CA ALA A 171 63.201 26.026 30.020 0.005 +ATOM 330 CB ALA A 171 63.913 26.133 30.165 0.011 +ATOM 331 CA ASP A 172 61.989 24.054 33.016 0.003 +ATOM 332 CB ASP A 172 62.636 24.617 34.493 0.002 +ATOM 333 CA ASP A 173 58.525 23.979 31.456 0.002 +ATOM 334 CB ASP A 173 57.726 25.283 32.226 0.002 +ATOM 335 CA LYS A 174 59.972 23.176 28.026 0.004 +ATOM 336 CB LYS A 174 60.962 23.499 25.698 0.001 +ATOM 337 CA THR A 175 61.828 20.118 29.265 0.002 +ATOM 338 CB THR A 175 63.019 20.187 30.022 0.003 +ATOM 339 CA ALA A 176 58.908 18.531 31.084 0.010 +ATOM 340 CB ALA A 176 58.582 18.833 31.685 0.007 +ATOM 341 CA ILE A 177 56.662 18.963 28.030 0.004 +ATOM 342 CB ILE A 177 56.125 20.411 28.861 0.004 +ATOM 343 CA GLU A 178 59.269 17.650 25.612 0.013 +ATOM 344 CB GLU A 178 60.168 19.108 24.129 0.003 +ATOM 345 CA SER A 179 59.577 14.504 27.757 0.007 +ATOM 346 CB SER A 179 60.297 14.662 28.633 0.007 +ATOM 347 CA ALA A 180 55.813 14.290 28.112 0.004 +ATOM 348 CB ALA A 180 55.421 14.715 28.572 0.019 +ATOM 349 CA LEU A 181 55.293 14.714 24.377 0.001 +ATOM 350 CB LEU A 181 54.871 16.459 23.657 0.004 +ATOM 351 CA THR A 182 57.780 11.940 23.656 0.002 +ATOM 352 CB THR A 182 59.150 11.905 23.626 0.006 +ATOM 353 CA ALA A 183 55.992 9.668 26.084 0.003 +ATOM 354 CB ALA A 183 55.956 9.779 26.822 0.006 +ATOM 355 CA LEU A 184 52.629 10.492 24.532 0.001 +ATOM 356 CB LEU A 184 51.064 11.616 24.359 0.003 +ATOM 357 CA GLU A 185 54.084 9.731 21.093 0.005 +ATOM 358 CB GLU A 185 55.239 10.422 19.278 0.003 +ATOM 359 CA THR A 186 55.182 6.332 22.337 0.006 +ATOM 360 CB THR A 186 56.356 6.027 23.000 0.010 +ATOM 361 CA ALA A 187 51.880 5.831 24.099 0.009 +ATOM 362 CB ALA A 187 51.630 6.263 24.648 0.006 +ATOM 363 CA LEU A 188 50.078 6.594 20.863 0.003 +ATOM 364 CB LEU A 188 49.418 8.424 20.691 0.003 +ATOM 365 CA LYS A 189 51.980 3.806 19.101 0.001 +ATOM 366 CB LYS A 189 54.093 4.724 18.053 0.002 +ATOM 367 CA GLY A 190 50.276 1.108 21.178 0.007 +ATOM 368 CA GLU A 191 46.945 -0.297 22.359 0.010 +ATOM 369 CB GLU A 191 46.459 -1.188 20.350 0.002 +ATOM 370 CA ASP A 192 46.740 0.562 26.058 0.012 +ATOM 371 CB ASP A 192 47.471 0.365 27.583 0.001 +ATOM 372 CA LYS A 193 44.022 3.193 26.526 0.013 +ATOM 373 CB LYS A 193 41.575 3.646 27.098 0.009 +ATOM 374 CA ALA A 194 45.101 3.702 30.142 0.002 +ATOM 375 CB ALA A 194 45.069 3.179 30.684 0.005 +ATOM 376 CA ALA A 195 48.677 4.282 29.079 0.001 +ATOM 377 CB ALA A 195 49.077 3.794 28.693 0.018 +ATOM 378 CA ILE A 196 47.511 6.846 26.535 0.012 +ATOM 379 CB ILE A 196 46.990 6.174 24.995 0.002 +ATOM 380 CA GLU A 197 45.294 8.390 29.196 0.011 +ATOM 381 CB GLU A 197 43.239 7.453 29.560 0.008 +ATOM 382 CA ALA A 198 48.051 8.097 31.786 0.008 +ATOM 383 CB ALA A 198 48.574 7.603 31.950 0.011 +ATOM 384 CA LYS A 199 50.507 10.089 29.798 0.018 +ATOM 385 CB LYS A 199 52.278 8.643 28.775 0.008 +ATOM 386 CA MET A 200 47.875 12.567 28.421 0.001 +ATOM 387 CB MET A 200 46.215 12.135 27.092 0.008 +ATOM 388 CA GLN A 201 47.378 13.509 32.063 0.007 +ATOM 389 CB GLN A 201 46.815 12.443 33.938 0.001 +ATOM 390 CA GLU A 202 51.160 13.771 32.387 0.001 +ATOM 391 CB GLU A 202 53.286 13.067 32.249 0.001 +ATOM 392 CA LEU A 203 51.066 16.323 29.590 0.003 +ATOM 393 CB LEU A 203 51.008 16.065 27.670 0.000 +ATOM 394 CA ALA A 204 48.188 18.044 31.329 0.000 +ATOM 395 CB ALA A 204 47.508 17.729 31.427 0.003 +ATOM 396 CA GLN A 205 50.162 17.973 34.601 0.006 +ATOM 397 CB GLN A 205 49.531 16.221 35.841 0.002 +ATOM 398 CA VAL A 206 53.005 19.974 33.052 0.004 +ATOM 399 CB VAL A 206 53.870 18.923 32.766 0.012 +ATOM 400 CA SER A 207 51.606 22.236 30.371 0.008 +ATOM 401 CB SER A 207 51.455 21.553 29.506 0.002 +ATOM 402 CA GLN A 208 50.109 24.815 32.776 0.005 +ATOM 403 CB GLN A 208 49.208 25.138 34.792 0.002 +ATOM 404 CA LYS A 209 52.469 27.611 31.709 0.002 +ATOM 405 CB LYS A 209 53.899 29.747 31.793 0.008 +ATOM 406 CA LEU A 210 52.259 26.804 28.013 0.002 +ATOM 407 CB LEU A 210 52.199 26.030 26.231 0.009 +ATOM 408 CA MET A 211 48.489 26.939 28.089 0.030 +ATOM 409 CB MET A 211 47.904 24.922 27.707 0.001 +ATOM 410 CA GLU A 212 48.766 30.373 29.694 0.014 +ATOM 411 CB GLU A 212 50.112 31.696 30.977 0.004 +ATOM 412 CA ILE A 213 51.046 31.433 26.858 0.001 +ATOM 413 CB ILE A 213 52.795 31.456 27.191 0.007 +ATOM 414 CA ALA A 214 49.056 29.605 24.178 0.001 +ATOM 415 CB ALA A 214 48.958 28.856 24.098 0.027 +ATOM 416 CA GLN A 215 45.909 31.207 25.545 0.003 +ATOM 417 CB GLN A 215 44.506 32.222 26.918 0.002 +TER +ATOM 418 CA ASN B 1 35.796 16.984 12.638 0.003 +ATOM 419 CB ASN B 1 35.765 18.511 13.296 0.002 +ATOM 420 CA ARG B 2 36.623 13.401 11.647 0.006 +ATOM 421 CB ARG B 2 35.686 11.146 13.415 0.001 +ATOM 422 CA LEU B 3 39.941 12.837 9.933 0.017 +ATOM 423 CB LEU B 3 41.081 14.066 10.920 0.003 +ATOM 424 CA LEU B 4 40.268 9.723 7.754 0.039 +ATOM 425 CB LEU B 4 38.621 9.415 8.679 0.033 +ATOM 426 CA LEU B 5 43.729 8.892 6.413 0.007 +ATOM 427 CB LEU B 5 44.624 7.722 7.682 0.007 +ATOM 428 CA THR B 6 46.074 8.637 3.421 0.015 +ATOM 429 CB THR B 6 47.051 9.554 2.949 0.016 +ATOM 430 CA GLY B 7 47.154 5.507 1.576 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.70 ENERGY -2.57336E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.014 +ATOM 2 CB VAL A 1 2.588 0.644 -0.287 0.023 +ATOM 3 CA LEU A 2 3.568 -3.806 0.000 0.022 +ATOM 4 CB LEU A 2 2.868 -5.372 -0.991 0.005 +ATOM 5 CA LEU A 3 7.326 -3.801 0.448 0.060 +ATOM 6 CB LEU A 3 7.899 -4.570 -1.033 0.014 +ATOM 7 CA LEU A 4 10.086 -1.175 0.370 0.004 +ATOM 8 CB LEU A 4 9.732 0.000 1.898 0.012 +ATOM 9 CA ASP A 5 13.531 -1.299 -1.205 0.002 +ATOM 10 CB ASP A 5 13.379 -0.963 -2.882 0.001 +ATOM 11 CA VAL A 6 15.960 -0.933 1.694 0.003 +ATOM 12 CB VAL A 6 15.159 -1.373 2.725 0.005 +ATOM 13 CA THR A 7 19.669 -1.082 2.484 0.002 +ATOM 14 CB THR A 7 20.410 0.052 2.775 0.001 +ATOM 15 CA PRO A 8 20.190 -4.161 4.676 0.007 +ATOM 16 CB PRO A 8 20.681 -4.646 3.496 0.003 +ATOM 17 CA LEU A 9 23.531 -3.014 6.081 0.002 +ATOM 18 CB LEU A 9 24.514 -4.657 6.406 0.001 +ATOM 19 CA SER A 10 25.181 0.273 6.963 0.006 +ATOM 20 CB SER A 10 25.195 0.464 8.071 0.008 +ATOM 21 CA LEU A 11 27.101 2.053 4.221 0.005 +ATOM 22 CB LEU A 11 26.268 1.495 2.605 0.002 +ATOM 23 CA GLY A 12 30.593 3.315 5.222 0.003 +ATOM 24 CA ILE A 13 33.987 5.100 5.279 0.039 +ATOM 25 CB ILE A 13 33.394 6.486 6.225 0.000 +ATOM 26 CA GLU A 14 37.206 4.643 7.309 0.032 +ATOM 27 CB GLU A 14 38.992 3.203 7.433 0.035 +ATOM 28 CA THR A 15 38.854 6.066 10.443 0.011 +ATOM 29 CB THR A 15 38.498 6.353 11.679 0.062 +ATOM 30 CA MET A 16 42.251 7.282 11.627 0.003 +ATOM 31 CB MET A 16 42.735 9.268 12.435 0.001 +ATOM 32 CA GLY A 17 42.919 4.209 13.727 0.007 +ATOM 33 CA GLY A 18 40.359 1.992 11.972 0.010 +ATOM 34 CA VAL A 19 36.654 2.652 12.695 0.013 +ATOM 35 CB VAL A 19 36.006 3.487 13.653 0.002 +ATOM 36 CA MET A 20 34.022 2.809 9.888 0.009 +ATOM 37 CB MET A 20 32.164 1.874 9.151 0.007 +ATOM 38 CA THR A 21 31.822 5.835 10.643 0.013 +ATOM 39 CB THR A 21 30.742 6.463 11.150 0.078 +ATOM 40 CA THR A 22 28.619 5.349 8.631 0.007 +ATOM 41 CB THR A 22 27.629 4.721 9.351 0.005 +ATOM 42 CA LEU A 23 27.142 7.654 6.000 0.004 +ATOM 43 CB LEU A 23 28.613 8.627 5.228 0.002 +ATOM 44 CA ILE A 24 24.200 5.322 5.355 0.004 +ATOM 45 CB ILE A 24 23.636 5.613 3.684 0.003 +ATOM 46 CA ALA A 25 22.317 3.559 8.144 0.005 +ATOM 47 CB ALA A 25 21.950 4.010 8.589 0.002 +ATOM 48 CA LYS A 26 20.622 0.152 8.622 0.007 +ATOM 49 CB LYS A 26 20.517 -1.915 10.127 0.008 +ATOM 50 CA ASN A 27 17.347 -0.459 6.881 0.007 +ATOM 51 CB ASN A 27 17.027 -1.658 8.024 0.007 +ATOM 52 CA THR A 28 17.409 2.957 5.191 0.004 +ATOM 53 CB THR A 28 18.357 3.943 5.391 0.003 +ATOM 54 CA THR A 29 15.030 3.130 2.255 0.009 +ATOM 55 CB THR A 29 13.698 3.489 2.522 0.003 +ATOM 56 CA ILE A 30 16.453 3.623 -1.199 0.008 +ATOM 57 CB ILE A 30 17.553 2.334 -1.767 0.003 +ATOM 58 CA PRO A 31 16.659 6.948 -3.088 0.009 +ATOM 59 CB PRO A 31 15.673 6.672 -3.973 0.006 +ATOM 60 CA THR A 32 19.189 8.275 -0.579 0.009 +ATOM 61 CB THR A 32 19.268 7.460 0.513 0.002 +ATOM 62 CA LYS A 33 21.710 11.107 -0.717 0.006 +ATOM 63 CB LYS A 33 22.531 12.850 -2.367 0.001 +ATOM 64 CA HIS A 34 23.620 11.377 2.579 0.006 +ATOM 65 CB HIS A 34 22.215 10.349 3.824 0.001 +ATOM 66 CA SER A 35 26.550 13.636 3.420 0.014 +ATOM 67 CB SER A 35 26.567 14.232 2.473 0.018 +ATOM 68 CA GLN A 36 29.576 14.162 5.669 0.024 +ATOM 69 CB GLN A 36 29.850 13.207 7.721 0.022 +ATOM 70 CA VAL A 37 32.440 16.500 6.549 0.018 +ATOM 71 CB VAL A 37 32.742 17.829 6.217 0.047 +ATOM 72 CA PHE A 38 35.743 14.821 7.494 0.025 +ATOM 73 CB PHE A 38 34.699 13.001 6.493 0.005 +ATOM 74 CA SER A 39 39.324 16.087 7.119 0.002 +ATOM 75 CB SER A 39 39.711 17.138 7.036 0.006 +ATOM 76 CA THR A 40 42.919 15.084 6.396 0.008 +ATOM 77 CB THR A 40 43.878 15.938 5.857 0.003 +ATOM 78 CA ALA A 41 44.767 13.676 9.402 0.159 +ATOM 79 CB ALA A 41 44.655 12.953 9.264 0.087 +ATOM 80 CA GLU A 42 48.154 15.336 8.997 0.136 +ATOM 81 CB GLU A 42 49.427 13.962 8.103 0.014 +ATOM 82 CA ASP A 43 50.223 18.383 8.043 0.004 +ATOM 83 CB ASP A 43 50.370 19.094 9.586 0.018 +ATOM 84 CA ASN A 44 50.607 18.573 4.270 0.004 +ATOM 85 CB ASN A 44 51.940 19.225 3.507 0.007 +ATOM 86 CA GLN A 45 48.593 15.370 3.744 0.007 +ATOM 87 CB GLN A 45 47.383 13.614 4.524 0.003 +ATOM 88 CA SER A 46 48.824 15.754 -0.017 0.017 +ATOM 89 CB SER A 46 49.364 15.700 -0.996 0.007 +ATOM 90 CA ALA A 47 46.144 13.371 -1.192 0.007 +ATOM 91 CB ALA A 47 46.307 13.466 -1.940 0.013 +ATOM 92 CA VAL A 48 45.322 9.668 -1.173 0.012 +ATOM 93 CB VAL A 48 44.547 10.267 -0.121 0.053 +ATOM 94 CA SER A 49 42.429 7.842 0.522 0.052 +ATOM 95 CB SER A 49 42.936 6.878 0.961 0.003 +ATOM 96 CA ILE A 50 38.997 6.185 0.738 0.055 +ATOM 97 CB ILE A 50 37.964 7.476 0.114 0.006 +ATOM 98 CA HIS A 51 37.853 2.597 1.402 0.040 +ATOM 99 CB HIS A 51 38.430 0.918 2.648 0.012 +ATOM 100 CA VAL A 52 34.143 1.804 1.218 0.004 +ATOM 101 CB VAL A 52 33.172 2.406 0.492 0.013 +ATOM 102 CA LEU A 53 32.630 -0.563 3.738 0.007 +ATOM 103 CB LEU A 53 34.028 -1.055 4.991 0.002 +ATOM 104 CA GLN A 54 29.161 -2.167 3.894 0.009 +ATOM 105 CB GLN A 54 27.727 -3.689 2.967 0.005 +ATOM 106 CA GLY A 55 28.352 -2.525 7.576 0.011 +ATOM 107 CA GLU A 56 27.749 -3.162 11.259 0.006 +ATOM 108 CB GLU A 56 25.533 -2.803 11.157 0.000 +ATOM 109 CA ARG A 57 31.249 -3.474 12.740 0.004 +ATOM 110 CB ARG A 57 32.040 -6.111 13.997 0.001 +ATOM 111 CA LYS A 58 33.009 -0.483 14.230 0.017 +ATOM 112 CB LYS A 58 31.131 -0.172 15.904 0.011 +ATOM 113 CA ARG A 59 36.455 -1.968 13.486 0.014 +ATOM 114 CB ARG A 59 38.577 -3.531 15.026 0.007 +ATOM 115 CA ALA A 60 36.616 -1.164 9.766 0.007 +ATOM 116 CB ALA A 60 37.004 -0.612 9.465 0.019 +ATOM 117 CA ALA A 61 38.500 -4.360 9.085 0.005 +ATOM 118 CB ALA A 61 39.140 -4.318 9.443 0.004 +ATOM 119 CA ASP A 62 35.493 -6.293 10.358 0.002 +ATOM 120 CB ASP A 62 35.964 -6.479 11.987 0.007 +ATOM 121 CA ASN A 63 33.158 -4.923 7.670 0.004 +ATOM 122 CB ASN A 63 32.596 -3.623 8.628 0.000 +ATOM 123 CA LYS A 64 32.987 -5.828 3.985 0.005 +ATOM 124 CB LYS A 64 32.255 -7.008 1.860 0.002 +ATOM 125 CA SER A 65 35.197 -3.499 1.963 0.000 +ATOM 126 CB SER A 65 36.273 -3.531 1.549 0.002 +ATOM 127 CA LEU A 66 33.262 -2.651 -1.185 0.001 +ATOM 128 CB LEU A 66 31.391 -2.635 -0.612 0.006 +ATOM 129 CA GLY A 67 36.158 -0.786 -2.785 0.011 +ATOM 130 CA GLN A 68 38.885 1.863 -2.779 0.006 +ATOM 131 CB GLN A 68 40.663 1.834 -1.400 0.003 +ATOM 132 CA PHE A 69 39.349 5.515 -3.670 0.001 +ATOM 133 CB PHE A 69 37.641 6.883 -4.447 0.002 +ATOM 134 CA ASN A 70 41.819 8.323 -4.187 0.002 +ATOM 135 CB ASN A 70 43.197 7.496 -3.686 0.005 +ATOM 136 CA LEU A 71 41.133 12.063 -4.692 0.002 +ATOM 137 CB LEU A 71 40.273 13.688 -4.094 0.005 +ATOM 138 CA ASP A 72 44.435 13.911 -4.932 0.025 +ATOM 139 CB ASP A 72 45.379 13.426 -6.299 0.012 +ATOM 140 CA GLY A 73 45.964 17.394 -5.145 0.006 +ATOM 141 CA ILE A 74 45.200 18.967 -1.708 0.005 +ATOM 142 CB ILE A 74 46.049 18.592 -0.209 0.013 +ATOM 143 CA ASN A 75 46.854 22.327 -1.279 0.007 +ATOM 144 CB ASN A 75 46.228 23.029 -2.680 0.011 +ATOM 145 CA PRO A 76 49.251 22.407 1.685 0.001 +ATOM 146 CB PRO A 76 49.982 22.955 0.716 0.005 +ATOM 147 CA ALA A 77 47.295 22.984 4.892 0.001 +ATOM 148 CB ALA A 77 46.569 22.955 4.768 0.003 +ATOM 149 CA PRO A 78 47.425 22.176 8.600 0.019 +ATOM 150 CB PRO A 78 47.200 23.452 8.683 0.003 +ATOM 151 CA ARG A 79 45.777 19.068 10.002 0.016 +ATOM 152 CB ARG A 79 45.682 17.237 12.447 0.000 +ATOM 153 CA GLY A 80 41.994 19.059 10.132 0.009 +ATOM 154 CA MET A 81 41.495 22.123 7.915 0.003 +ATOM 155 CB MET A 81 42.413 23.988 8.544 0.003 +ATOM 156 CA PRO A 82 40.705 20.821 4.455 0.007 +ATOM 157 CB PRO A 82 41.975 20.525 4.365 0.007 +ATOM 158 CA GLN A 83 37.001 19.865 4.234 0.023 +ATOM 159 CB GLN A 83 36.311 22.011 3.985 0.003 +ATOM 160 CA ILE A 84 36.539 17.698 1.165 0.011 +ATOM 161 CB ILE A 84 37.761 16.445 0.965 0.000 +ATOM 162 CA GLU A 85 32.922 16.809 0.537 0.005 +ATOM 163 CB GLU A 85 30.857 17.670 0.167 0.012 +ATOM 164 CA VAL A 86 30.922 13.592 0.728 0.016 +ATOM 165 CB VAL A 86 31.455 12.414 0.197 0.007 +ATOM 166 CA THR A 87 27.800 11.996 -0.706 0.033 +ATOM 167 CB THR A 87 27.226 12.980 -1.466 0.043 +ATOM 168 CA PHE A 88 26.835 8.353 -0.414 0.031 +ATOM 169 CB PHE A 88 28.381 6.995 0.701 0.001 +ATOM 170 CA ASP A 89 24.215 8.261 -3.185 0.002 +ATOM 171 CB ASP A 89 23.547 9.199 -4.422 0.006 +ATOM 172 CA ILE A 90 22.019 5.250 -3.817 0.008 +ATOM 173 CB ILE A 90 22.189 4.010 -2.553 0.003 +ATOM 174 CA ASP A 91 19.711 5.688 -6.800 0.007 +ATOM 175 CB ASP A 91 20.489 5.109 -8.248 0.001 +ATOM 176 CA ALA A 92 16.460 3.863 -7.672 0.002 +ATOM 177 CB ALA A 92 15.976 4.120 -8.160 0.000 +ATOM 178 CA ASP A 93 18.327 1.155 -9.583 0.004 +ATOM 179 CB ASP A 93 18.419 1.619 -11.244 0.002 +ATOM 180 CA GLY A 94 20.189 0.263 -6.375 0.002 +ATOM 181 CA ILE A 95 23.400 1.978 -7.512 0.006 +ATOM 182 CB ILE A 95 23.677 1.770 -9.242 0.002 +ATOM 183 CA LEU A 96 25.862 3.245 -4.906 0.020 +ATOM 184 CB LEU A 96 26.746 3.280 -3.162 0.005 +ATOM 185 CA HIS A 97 27.631 6.370 -6.156 0.026 +ATOM 186 CB HIS A 97 26.422 6.516 -7.933 0.007 +ATOM 187 CA VAL A 98 30.497 7.868 -4.103 0.004 +ATOM 188 CB VAL A 98 31.221 7.344 -3.051 0.001 +ATOM 189 CA SER A 99 32.136 11.272 -4.480 0.005 +ATOM 190 CB SER A 99 31.638 11.993 -5.203 0.000 +ATOM 191 CA ALA A 100 34.898 13.715 -3.586 0.002 +ATOM 192 CB ALA A 100 35.462 13.949 -4.022 0.015 +ATOM 193 CA LYS A 101 35.287 17.498 -3.157 0.004 +ATOM 194 CB LYS A 101 33.270 18.410 -4.379 0.003 +ATOM 195 CA ASP A 102 36.138 21.161 -3.641 0.001 +ATOM 196 CB ASP A 102 36.814 22.717 -4.003 0.005 +ATOM 197 CA LYS A 103 35.555 23.610 -0.807 0.012 +ATOM 198 CB LYS A 103 33.782 22.227 0.278 0.006 +ATOM 199 CA ASN A 104 39.109 24.453 -1.990 0.010 +ATOM 200 CB ASN A 104 40.801 24.869 -1.858 0.009 +ATOM 201 CA SER A 105 40.428 23.166 -5.274 0.008 +ATOM 202 CB SER A 105 41.153 22.538 -5.908 0.027 +ATOM 203 CA GLY A 106 37.605 21.890 -7.428 0.001 +ATOM 204 CA LYS A 107 38.708 18.238 -7.414 0.003 +ATOM 205 CB LYS A 107 41.173 18.493 -8.057 0.004 +ATOM 206 CA GLU A 108 36.137 15.465 -7.872 0.011 +ATOM 207 CB GLU A 108 33.929 15.018 -7.708 0.000 +ATOM 208 CA GLN A 109 36.654 11.716 -7.537 0.013 +ATOM 209 CB GLN A 109 38.586 11.211 -8.460 0.004 +ATOM 210 CA LYS A 110 34.061 9.081 -8.361 0.002 +ATOM 211 CB LYS A 110 31.764 10.107 -8.971 0.005 +ATOM 212 CA ILE A 111 33.450 5.412 -7.382 0.003 +ATOM 213 CB ILE A 111 34.001 4.378 -6.027 0.002 +ATOM 214 CA THR A 112 30.315 3.637 -8.598 0.002 +ATOM 215 CB THR A 112 29.640 4.066 -9.708 0.013 +ATOM 216 CA ILE A 113 29.251 0.252 -7.262 0.005 +ATOM 217 CB ILE A 113 29.925 0.311 -5.619 0.003 +ATOM 218 CA LYS A 114 26.659 -2.158 -8.684 0.003 +ATOM 219 CB LYS A 114 27.799 -3.964 -10.113 0.004 +ATOM 220 CA ALA A 115 23.645 -2.994 -6.507 0.003 +ATOM 221 CB ALA A 115 23.043 -2.772 -6.894 0.003 +ATOM 222 CA SER A 116 24.636 -6.671 -6.572 0.001 +ATOM 223 CB SER A 116 25.039 -7.101 -7.582 0.006 +ATOM 224 CA SER A 117 27.937 -5.894 -4.890 0.004 +ATOM 225 CB SER A 117 28.653 -5.219 -5.491 0.002 +ATOM 226 CA GLY A 118 28.330 -6.151 -1.119 0.001 +ATOM 227 CA LEU A 119 27.472 -9.077 1.180 0.012 +ATOM 228 CB LEU A 119 28.264 -8.907 2.947 0.001 +ATOM 229 CA ASN A 120 24.962 -11.792 0.232 0.095 +ATOM 230 CB ASN A 120 25.405 -13.458 0.380 0.006 +ATOM 231 CA GLU A 121 21.895 -12.116 2.355 0.099 +ATOM 232 CB GLU A 121 20.182 -13.010 1.574 0.054 +ATOM 233 CA ASP A 122 23.380 -14.904 4.413 0.020 +ATOM 234 CB ASP A 122 22.853 -16.507 4.009 0.002 +ATOM 235 CA GLU A 123 26.594 -12.908 4.993 0.040 +ATOM 236 CB GLU A 123 27.780 -13.171 3.084 0.011 +ATOM 237 CA ILE A 124 24.408 -9.859 5.772 0.102 +ATOM 238 CB ILE A 124 23.037 -9.453 4.688 0.006 +ATOM 239 CA GLN A 125 22.713 -11.839 8.417 0.083 +ATOM 240 CB GLN A 125 21.484 -13.581 8.253 0.039 +ATOM 241 CA LYS A 126 26.160 -12.824 9.705 0.026 +ATOM 242 CB LYS A 126 28.537 -13.893 9.572 0.002 +ATOM 243 CA MET A 127 26.952 -9.112 9.713 0.030 +ATOM 244 CB MET A 127 29.010 -9.409 9.583 0.009 +ATOM 245 CA VAL A 128 24.236 -8.684 12.244 0.003 +ATOM 246 CB VAL A 128 22.792 -8.476 12.000 0.003 +ATOM 247 CA ARG A 129 24.882 -11.996 13.984 0.008 +ATOM 248 CB ARG A 129 24.098 -14.538 12.488 0.002 +ATOM 249 CA ASP A 130 28.512 -11.056 14.737 0.007 +ATOM 250 CB ASP A 130 29.500 -12.070 13.783 0.003 +ATOM 251 CA ALA A 131 27.875 -7.361 15.317 0.100 +ATOM 252 CB ALA A 131 27.529 -6.972 14.822 0.037 +ATOM 253 CA GLU A 132 25.843 -8.079 18.337 0.096 +ATOM 254 CB GLU A 132 23.893 -8.844 18.103 0.038 +ATOM 255 CA ALA A 133 28.197 -10.793 19.400 0.021 +ATOM 256 CB ALA A 133 28.248 -11.454 19.044 0.026 +ATOM 257 CA ASN A 134 31.077 -8.269 19.725 0.020 +ATOM 258 CB ASN A 134 31.800 -9.354 18.553 0.001 +ATOM 259 CA ALA A 135 28.895 -5.269 20.597 0.072 +ATOM 260 CB ALA A 135 28.179 -5.371 20.746 0.025 +ATOM 261 CA GLU A 136 30.850 -4.672 23.722 0.065 +ATOM 262 CB GLU A 136 31.161 -6.155 25.177 0.029 +ATOM 263 CA ALA A 137 34.073 -5.302 21.884 0.007 +ATOM 264 CB ALA A 137 34.272 -5.931 21.553 0.027 +ATOM 265 CA ASP A 138 33.135 -2.623 19.359 0.008 +ATOM 266 CB ASP A 138 32.527 -3.575 18.110 0.000 +ATOM 267 CA ARG A 139 32.350 -0.519 22.404 0.014 +ATOM 268 CB ARG A 139 30.404 0.639 24.495 0.003 +ATOM 269 CA LYS A 140 35.891 -1.044 23.687 0.008 +ATOM 270 CB LYS A 140 36.187 -2.232 25.913 0.007 +ATOM 271 CA PHE A 141 37.509 -0.795 20.238 0.143 +ATOM 272 CB PHE A 141 38.001 -0.224 18.068 0.007 +ATOM 273 CA GLU A 142 35.982 2.559 19.643 0.077 +ATOM 274 CB GLU A 142 33.920 3.018 19.917 0.056 +ATOM 275 CA GLU A 143 36.668 3.488 23.258 0.014 +ATOM 276 CB GLU A 143 36.188 2.915 25.401 0.008 +ATOM 277 CA LEU A 144 40.433 3.300 22.599 0.005 +ATOM 278 CB LEU A 144 41.747 1.961 22.202 0.002 +ATOM 279 CA VAL A 145 39.967 5.054 19.255 0.008 +ATOM 280 CB VAL A 145 39.844 4.564 17.944 0.004 +ATOM 281 CA GLN A 146 38.476 8.212 20.768 0.013 +ATOM 282 CB GLN A 146 36.740 9.286 21.668 0.006 +ATOM 283 CA THR A 147 40.830 8.142 23.766 0.056 +ATOM 284 CB THR A 147 41.518 7.243 24.615 0.002 +ATOM 285 CA ARG A 148 43.966 8.075 21.752 0.069 +ATOM 286 CB ARG A 148 44.337 6.371 19.375 0.015 +ATOM 287 CA ASN A 149 42.457 10.180 18.958 0.013 +ATOM 288 CB ASN A 149 41.799 9.611 17.545 0.007 +ATOM 289 CA GLN A 150 42.139 12.938 21.532 0.007 +ATOM 290 CB GLN A 150 40.401 12.484 22.878 0.004 +ATOM 291 CA GLY A 151 45.822 12.450 22.419 0.003 +ATOM 292 CA ASP A 152 46.863 12.835 18.794 0.001 +ATOM 293 CB ASP A 152 47.033 12.389 17.143 0.001 +ATOM 294 CA HIS A 153 45.152 16.207 19.007 0.002 +ATOM 295 CB HIS A 153 43.889 17.857 19.458 0.003 +ATOM 296 CA LEU A 154 47.045 16.799 22.227 0.002 +ATOM 297 CB LEU A 154 46.808 16.518 24.164 0.003 +ATOM 298 CA LEU A 155 50.299 15.731 20.624 0.003 +ATOM 299 CB LEU A 155 51.591 14.375 20.153 0.000 +ATOM 300 CA HIS A 156 49.716 17.808 17.501 0.008 +ATOM 301 CB HIS A 156 49.276 18.016 15.436 0.004 +ATOM 302 CA SER A 157 48.379 20.812 19.415 0.011 +ATOM 303 CB SER A 157 47.236 20.893 19.659 0.003 +ATOM 304 CA THR A 158 51.116 20.691 22.001 0.023 +ATOM 305 CB THR A 158 51.527 21.062 23.258 0.011 +ATOM 306 CA ARG A 159 53.895 19.994 19.512 0.179 +ATOM 307 CB ARG A 159 55.034 17.174 19.028 0.007 +ATOM 308 CA LYS A 160 53.558 23.236 17.667 0.138 +ATOM 309 CB LYS A 160 51.372 23.828 17.115 0.077 +ATOM 310 CA GLN A 161 52.052 25.091 20.668 0.022 +ATOM 311 CB GLN A 161 50.053 24.880 21.589 0.003 +ATOM 312 CA VAL A 162 55.400 25.054 22.552 0.142 +ATOM 313 CB VAL A 162 56.180 23.911 22.756 0.013 +ATOM 314 CA GLU A 163 57.146 25.880 19.366 0.191 +ATOM 315 CB GLU A 163 57.053 25.778 17.208 0.052 +ATOM 316 CA GLU A 164 55.356 29.136 19.057 0.076 +ATOM 317 CB GLU A 164 53.239 29.513 18.563 0.048 +ATOM 318 CA ALA A 165 55.873 29.895 22.729 0.006 +ATOM 319 CB ALA A 165 55.671 29.456 23.310 0.001 +ATOM 320 CA GLY A 166 59.582 29.692 21.824 0.003 +ATOM 321 CA ASP A 167 61.462 31.932 24.221 0.006 +ATOM 322 CB ASP A 167 62.875 32.443 23.442 0.008 +ATOM 323 CA LYS A 168 58.166 32.589 26.003 0.002 +ATOM 324 CB LYS A 168 56.339 33.875 24.738 0.002 +ATOM 325 CA LEU A 169 58.313 29.088 27.565 0.003 +ATOM 326 CB LEU A 169 57.699 27.322 27.106 0.001 +ATOM 327 CA PRO A 170 60.387 28.329 30.672 0.002 +ATOM 328 CB PRO A 170 59.350 28.912 31.289 0.000 +ATOM 329 CA ALA A 171 63.203 25.847 30.169 0.006 +ATOM 330 CB ALA A 171 63.916 25.954 30.315 0.011 +ATOM 331 CA ASP A 172 61.993 23.850 33.162 0.003 +ATOM 332 CB ASP A 172 62.643 24.412 34.645 0.002 +ATOM 333 CA ASP A 173 58.524 23.791 31.598 0.002 +ATOM 334 CB ASP A 173 57.726 25.088 32.379 0.002 +ATOM 335 CA LYS A 174 59.970 23.010 28.172 0.004 +ATOM 336 CB LYS A 174 60.961 23.350 25.843 0.002 +ATOM 337 CA THR A 175 61.838 19.936 29.393 0.002 +ATOM 338 CB THR A 175 63.021 20.004 30.149 0.003 +ATOM 339 CA ALA A 176 58.910 18.351 31.194 0.008 +ATOM 340 CB ALA A 176 58.587 18.642 31.793 0.007 +ATOM 341 CA ILE A 177 56.669 18.811 28.152 0.003 +ATOM 342 CB ILE A 177 56.129 20.239 28.981 0.003 +ATOM 343 CA GLU A 178 59.263 17.493 25.721 0.010 +ATOM 344 CB GLU A 178 60.172 18.962 24.243 0.003 +ATOM 345 CA SER A 179 59.589 14.325 27.848 0.004 +ATOM 346 CB SER A 179 60.307 14.492 28.725 0.006 +ATOM 347 CA ALA A 180 55.811 14.125 28.201 0.002 +ATOM 348 CB ALA A 180 55.421 14.555 28.652 0.020 +ATOM 349 CA LEU A 181 55.291 14.574 24.460 0.001 +ATOM 350 CB LEU A 181 54.874 16.324 23.753 0.004 +ATOM 351 CA THR A 182 57.783 11.804 23.733 0.002 +ATOM 352 CB THR A 182 59.155 11.766 23.706 0.006 +ATOM 353 CA ALA A 183 55.998 9.517 26.146 0.002 +ATOM 354 CB ALA A 183 55.953 9.625 26.878 0.005 +ATOM 355 CA LEU A 184 52.634 10.353 24.597 0.001 +ATOM 356 CB LEU A 184 51.067 11.474 24.434 0.002 +ATOM 357 CA GLU A 185 54.085 9.603 21.157 0.004 +ATOM 358 CB GLU A 185 55.244 10.306 19.344 0.003 +ATOM 359 CA THR A 186 55.196 6.204 22.381 0.006 +ATOM 360 CB THR A 186 56.368 5.897 23.038 0.010 +ATOM 361 CA ALA A 187 51.876 5.701 24.126 0.009 +ATOM 362 CB ALA A 187 51.627 6.123 24.685 0.006 +ATOM 363 CA LEU A 188 50.089 6.478 20.905 0.003 +ATOM 364 CB LEU A 188 49.420 8.308 20.741 0.002 +ATOM 365 CA LYS A 189 51.976 3.696 19.131 0.001 +ATOM 366 CB LYS A 189 54.096 4.619 18.078 0.001 +ATOM 367 CA GLY A 190 50.285 0.991 21.179 0.006 +ATOM 368 CA GLU A 191 46.953 -0.433 22.349 0.008 +ATOM 369 CB GLU A 191 46.463 -1.304 20.345 0.001 +ATOM 370 CA ASP A 192 46.749 0.402 26.058 0.011 +ATOM 371 CB ASP A 192 47.474 0.204 27.586 0.001 +ATOM 372 CA LYS A 193 44.039 3.047 26.545 0.009 +ATOM 373 CB LYS A 193 41.572 3.493 27.123 0.007 +ATOM 374 CA ALA A 194 45.102 3.530 30.162 0.002 +ATOM 375 CB ALA A 194 45.075 3.000 30.697 0.006 +ATOM 376 CA ALA A 195 48.676 4.110 29.104 0.001 +ATOM 377 CB ALA A 195 49.083 3.636 28.721 0.019 +ATOM 378 CA ILE A 196 47.514 6.694 26.578 0.010 +ATOM 379 CB ILE A 196 46.992 6.032 25.033 0.002 +ATOM 380 CA GLU A 197 45.306 8.231 29.243 0.005 +ATOM 381 CB GLU A 197 43.237 7.282 29.610 0.006 +ATOM 382 CA ALA A 198 48.052 7.908 31.840 0.007 +ATOM 383 CB ALA A 198 48.568 7.406 31.999 0.016 +ATOM 384 CA LYS A 199 50.509 9.905 29.838 0.014 +ATOM 385 CB LYS A 199 52.273 8.475 28.824 0.008 +ATOM 386 CA MET A 200 47.884 12.383 28.511 0.002 +ATOM 387 CB MET A 200 46.224 11.969 27.170 0.012 +ATOM 388 CA GLN A 201 47.377 13.331 32.137 0.009 +ATOM 389 CB GLN A 201 46.818 12.243 34.014 0.001 +ATOM 390 CA GLU A 202 51.154 13.577 32.475 0.002 +ATOM 391 CB GLU A 202 53.287 12.873 32.330 0.001 +ATOM 392 CA LEU A 203 51.073 16.142 29.684 0.004 +ATOM 393 CB LEU A 203 51.011 15.901 27.768 0.000 +ATOM 394 CA ALA A 204 48.185 17.851 31.446 0.000 +ATOM 395 CB ALA A 204 47.512 17.547 31.537 0.004 +ATOM 396 CA GLN A 205 50.168 17.772 34.707 0.004 +ATOM 397 CB GLN A 205 49.533 16.003 35.941 0.002 +ATOM 398 CA VAL A 206 53.010 19.778 33.167 0.003 +ATOM 399 CB VAL A 206 53.866 18.725 32.873 0.012 +ATOM 400 CA SER A 207 51.606 22.060 30.505 0.011 +ATOM 401 CB SER A 207 51.456 21.382 29.636 0.003 +ATOM 402 CA GLN A 208 50.113 24.625 32.914 0.006 +ATOM 403 CB GLN A 208 49.207 24.932 34.945 0.001 +ATOM 404 CA LYS A 209 52.475 27.422 31.881 0.002 +ATOM 405 CB LYS A 209 53.895 29.553 31.971 0.008 +ATOM 406 CA LEU A 210 52.264 26.644 28.175 0.001 +ATOM 407 CB LEU A 210 52.201 25.873 26.399 0.008 +ATOM 408 CA MET A 211 48.486 26.758 28.255 0.023 +ATOM 409 CB MET A 211 47.905 24.761 27.863 0.002 +ATOM 410 CA GLU A 212 48.758 30.186 29.867 0.011 +ATOM 411 CB GLU A 212 50.113 31.517 31.173 0.002 +ATOM 412 CA ILE A 213 51.047 31.273 27.051 0.001 +ATOM 413 CB ILE A 213 52.802 31.294 27.391 0.006 +ATOM 414 CA ALA A 214 49.056 29.462 24.362 0.002 +ATOM 415 CB ALA A 214 48.951 28.702 24.281 0.023 +ATOM 416 CA GLN A 215 45.914 31.051 25.736 0.003 +ATOM 417 CB GLN A 215 44.505 32.064 27.115 0.002 +TER +ATOM 418 CA ASN B 1 35.801 16.916 12.734 0.002 +ATOM 419 CB ASN B 1 35.766 18.434 13.406 0.002 +ATOM 420 CA ARG B 2 36.629 13.338 11.729 0.006 +ATOM 421 CB ARG B 2 35.690 11.069 13.487 0.001 +ATOM 422 CA LEU B 3 39.949 12.789 10.022 0.016 +ATOM 423 CB LEU B 3 41.079 14.006 11.004 0.002 +ATOM 424 CA LEU B 4 40.263 9.698 7.817 0.029 +ATOM 425 CB LEU B 4 38.632 9.378 8.724 0.032 +ATOM 426 CA LEU B 5 43.715 8.869 6.478 0.005 +ATOM 427 CB LEU B 5 44.624 7.681 7.737 0.006 +ATOM 428 CA THR B 6 46.079 8.619 3.466 0.013 +ATOM 429 CB THR B 6 47.063 9.548 3.005 0.011 +ATOM 430 CA GLY B 7 47.164 5.491 1.605 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.80 ENERGY -1.73691E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLY 94 SER 99 0 +SHEET 2 B7 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.008 +ATOM 2 CB VAL A 1 2.585 0.667 -0.288 0.022 +ATOM 3 CA LEU A 2 3.583 -3.787 0.000 0.011 +ATOM 4 CB LEU A 2 2.875 -5.353 -1.014 0.006 +ATOM 5 CA LEU A 3 7.342 -3.808 0.396 0.025 +ATOM 6 CB LEU A 3 7.899 -4.553 -1.050 0.002 +ATOM 7 CA LEU A 4 10.086 -1.169 0.360 0.004 +ATOM 8 CB LEU A 4 9.733 0.007 1.905 0.010 +ATOM 9 CA ASP A 5 13.532 -1.287 -1.216 0.002 +ATOM 10 CB ASP A 5 13.386 -0.936 -2.889 0.001 +ATOM 11 CA VAL A 6 15.963 -0.929 1.685 0.003 +ATOM 12 CB VAL A 6 15.161 -1.375 2.712 0.004 +ATOM 13 CA THR A 7 19.680 -1.085 2.472 0.002 +ATOM 14 CB THR A 7 20.418 0.048 2.773 0.001 +ATOM 15 CA PRO A 8 20.187 -4.167 4.657 0.005 +ATOM 16 CB PRO A 8 20.682 -4.657 3.475 0.003 +ATOM 17 CA LEU A 9 23.542 -3.029 6.060 0.002 +ATOM 18 CB LEU A 9 24.521 -4.681 6.379 0.001 +ATOM 19 CA SER A 10 25.185 0.234 6.967 0.005 +ATOM 20 CB SER A 10 25.204 0.426 8.069 0.005 +ATOM 21 CA LEU A 11 27.112 2.041 4.234 0.003 +ATOM 22 CB LEU A 11 26.275 1.495 2.612 0.002 +ATOM 23 CA GLY A 12 30.585 3.289 5.241 0.003 +ATOM 24 CA ILE A 13 33.993 5.087 5.300 0.029 +ATOM 25 CB ILE A 13 33.397 6.463 6.259 0.000 +ATOM 26 CA GLU A 14 37.218 4.636 7.364 0.017 +ATOM 27 CB GLU A 14 39.011 3.170 7.460 0.024 +ATOM 28 CA THR A 15 38.837 6.013 10.468 0.007 +ATOM 29 CB THR A 15 38.505 6.295 11.691 0.036 +ATOM 30 CA MET A 16 42.262 7.238 11.660 0.002 +ATOM 31 CB MET A 16 42.742 9.212 12.482 0.001 +ATOM 32 CA GLY A 17 42.913 4.132 13.751 0.009 +ATOM 33 CA GLY A 18 40.367 1.944 11.992 0.007 +ATOM 34 CA VAL A 19 36.660 2.589 12.716 0.009 +ATOM 35 CB VAL A 19 36.014 3.424 13.671 0.001 +ATOM 36 CA MET A 20 34.027 2.792 9.903 0.005 +ATOM 37 CB MET A 20 32.162 1.839 9.161 0.004 +ATOM 38 CA THR A 21 31.827 5.779 10.678 0.010 +ATOM 39 CB THR A 21 30.768 6.400 11.185 0.054 +ATOM 40 CA THR A 22 28.614 5.305 8.649 0.006 +ATOM 41 CB THR A 22 27.627 4.680 9.375 0.005 +ATOM 42 CA LEU A 23 27.147 7.636 6.037 0.004 +ATOM 43 CB LEU A 23 28.616 8.613 5.272 0.002 +ATOM 44 CA ILE A 24 24.214 5.305 5.378 0.004 +ATOM 45 CB ILE A 24 23.644 5.607 3.716 0.003 +ATOM 46 CA ALA A 25 22.323 3.525 8.162 0.004 +ATOM 47 CB ALA A 25 21.956 3.973 8.613 0.002 +ATOM 48 CA LYS A 26 20.636 0.125 8.626 0.006 +ATOM 49 CB LYS A 26 20.526 -1.959 10.124 0.008 +ATOM 50 CA ASN A 27 17.348 -0.480 6.868 0.006 +ATOM 51 CB ASN A 27 17.025 -1.694 8.011 0.008 +ATOM 52 CA THR A 28 17.408 2.938 5.205 0.005 +ATOM 53 CB THR A 28 18.363 3.923 5.417 0.004 +ATOM 54 CA THR A 29 15.031 3.126 2.282 0.009 +ATOM 55 CB THR A 29 13.707 3.483 2.542 0.003 +ATOM 56 CA ILE A 30 16.473 3.654 -1.198 0.010 +ATOM 57 CB ILE A 30 17.560 2.357 -1.760 0.004 +ATOM 58 CA PRO A 31 16.657 6.956 -3.051 0.010 +ATOM 59 CB PRO A 31 15.680 6.700 -3.932 0.006 +ATOM 60 CA THR A 32 19.193 8.287 -0.537 0.007 +ATOM 61 CB THR A 32 19.275 7.469 0.549 0.001 +ATOM 62 CA LYS A 33 21.706 11.107 -0.657 0.006 +ATOM 63 CB LYS A 33 22.536 12.873 -2.303 0.001 +ATOM 64 CA HIS A 34 23.632 11.371 2.635 0.004 +ATOM 65 CB HIS A 34 22.221 10.336 3.878 0.001 +ATOM 66 CA SER A 35 26.560 13.635 3.498 0.011 +ATOM 67 CB SER A 35 26.576 14.231 2.559 0.014 +ATOM 68 CA GLN A 36 29.589 14.151 5.741 0.017 +ATOM 69 CB GLN A 36 29.862 13.168 7.798 0.018 +ATOM 70 CA VAL A 37 32.457 16.476 6.619 0.017 +ATOM 71 CB VAL A 37 32.744 17.788 6.316 0.030 +ATOM 72 CA PHE A 38 35.748 14.808 7.571 0.017 +ATOM 73 CB PHE A 38 34.703 12.972 6.556 0.005 +ATOM 74 CA SER A 39 39.322 16.071 7.202 0.003 +ATOM 75 CB SER A 39 39.708 17.112 7.126 0.005 +ATOM 76 CA THR A 40 42.922 15.048 6.479 0.008 +ATOM 77 CB THR A 40 43.877 15.919 5.941 0.003 +ATOM 78 CA ALA A 41 44.791 13.642 9.470 0.104 +ATOM 79 CB ALA A 41 44.668 12.940 9.338 0.071 +ATOM 80 CA GLU A 42 48.188 15.254 9.042 0.085 +ATOM 81 CB GLU A 42 49.423 13.931 8.177 0.005 +ATOM 82 CA ASP A 43 50.217 18.343 8.137 0.005 +ATOM 83 CB ASP A 43 50.377 19.057 9.699 0.017 +ATOM 84 CA ASN A 44 50.619 18.563 4.381 0.003 +ATOM 85 CB ASN A 44 51.945 19.219 3.615 0.006 +ATOM 86 CA GLN A 45 48.597 15.365 3.818 0.004 +ATOM 87 CB GLN A 45 47.384 13.597 4.596 0.001 +ATOM 88 CA SER A 46 48.829 15.752 0.059 0.015 +ATOM 89 CB SER A 46 49.370 15.712 -0.908 0.004 +ATOM 90 CA ALA A 47 46.141 13.378 -1.128 0.006 +ATOM 91 CB ALA A 47 46.304 13.494 -1.869 0.016 +ATOM 92 CA VAL A 48 45.332 9.679 -1.125 0.008 +ATOM 93 CB VAL A 48 44.550 10.280 -0.045 0.045 +ATOM 94 CA SER A 49 42.442 7.853 0.551 0.041 +ATOM 95 CB SER A 49 42.940 6.878 1.000 0.003 +ATOM 96 CA ILE A 50 39.018 6.215 0.758 0.044 +ATOM 97 CB ILE A 50 37.975 7.488 0.155 0.004 +ATOM 98 CA HIS A 51 37.838 2.608 1.396 0.027 +ATOM 99 CB HIS A 51 38.435 0.907 2.659 0.007 +ATOM 100 CA VAL A 52 34.148 1.823 1.227 0.003 +ATOM 101 CB VAL A 52 33.186 2.411 0.506 0.006 +ATOM 102 CA LEU A 53 32.631 -0.576 3.735 0.005 +ATOM 103 CB LEU A 53 34.030 -1.070 4.982 0.002 +ATOM 104 CA GLN A 54 29.165 -2.175 3.897 0.007 +ATOM 105 CB GLN A 54 27.729 -3.701 2.947 0.003 +ATOM 106 CA GLY A 55 28.374 -2.557 7.556 0.008 +ATOM 107 CA GLU A 56 27.750 -3.210 11.235 0.005 +ATOM 108 CB GLU A 56 25.538 -2.850 11.144 0.000 +ATOM 109 CA ARG A 57 31.251 -3.528 12.716 0.003 +ATOM 110 CB ARG A 57 32.045 -6.172 13.965 0.000 +ATOM 111 CA LYS A 58 33.006 -0.546 14.233 0.012 +ATOM 112 CB LYS A 58 31.144 -0.247 15.898 0.009 +ATOM 113 CA ARG A 59 36.446 -2.023 13.477 0.013 +ATOM 114 CB ARG A 59 38.580 -3.602 15.015 0.006 +ATOM 115 CA ALA A 60 36.613 -1.214 9.749 0.006 +ATOM 116 CB ALA A 60 37.005 -0.639 9.458 0.018 +ATOM 117 CA ALA A 61 38.508 -4.404 9.067 0.005 +ATOM 118 CB ALA A 61 39.147 -4.359 9.426 0.005 +ATOM 119 CA ASP A 62 35.494 -6.343 10.327 0.003 +ATOM 120 CB ASP A 62 35.973 -6.538 11.956 0.007 +ATOM 121 CA ASN A 63 33.158 -4.952 7.645 0.002 +ATOM 122 CB ASN A 63 32.599 -3.658 8.609 0.000 +ATOM 123 CA LYS A 64 32.996 -5.849 3.949 0.005 +ATOM 124 CB LYS A 64 32.259 -7.012 1.821 0.003 +ATOM 125 CA SER A 65 35.203 -3.502 1.944 0.000 +ATOM 126 CB SER A 65 36.278 -3.533 1.533 0.002 +ATOM 127 CA LEU A 66 33.267 -2.637 -1.198 0.002 +ATOM 128 CB LEU A 66 31.404 -2.620 -0.626 0.006 +ATOM 129 CA GLY A 67 36.157 -0.756 -2.795 0.008 +ATOM 130 CA GLN A 68 38.882 1.883 -2.777 0.007 +ATOM 131 CB GLN A 68 40.663 1.852 -1.392 0.003 +ATOM 132 CA PHE A 69 39.353 5.535 -3.638 0.000 +ATOM 133 CB PHE A 69 37.645 6.914 -4.407 0.002 +ATOM 134 CA ASN A 70 41.824 8.361 -4.143 0.001 +ATOM 135 CB ASN A 70 43.196 7.524 -3.649 0.004 +ATOM 136 CA LEU A 71 41.133 12.086 -4.626 0.002 +ATOM 137 CB LEU A 71 40.280 13.720 -4.016 0.005 +ATOM 138 CA ASP A 72 44.445 13.951 -4.858 0.024 +ATOM 139 CB ASP A 72 45.391 13.467 -6.235 0.010 +ATOM 140 CA GLY A 73 45.974 17.452 -5.040 0.003 +ATOM 141 CA ILE A 74 45.211 18.968 -1.621 0.004 +ATOM 142 CB ILE A 74 46.050 18.596 -0.120 0.013 +ATOM 143 CA ASN A 75 46.866 22.359 -1.152 0.008 +ATOM 144 CB ASN A 75 46.227 23.062 -2.562 0.010 +ATOM 145 CA PRO A 76 49.247 22.405 1.803 0.001 +ATOM 146 CB PRO A 76 49.985 22.958 0.842 0.005 +ATOM 147 CA ALA A 77 47.306 22.965 5.010 0.001 +ATOM 148 CB ALA A 77 46.578 22.939 4.889 0.002 +ATOM 149 CA PRO A 78 47.428 22.148 8.722 0.011 +ATOM 150 CB PRO A 78 47.204 23.412 8.806 0.001 +ATOM 151 CA ARG A 79 45.782 19.043 10.095 0.012 +ATOM 152 CB ARG A 79 45.686 17.183 12.538 0.000 +ATOM 153 CA GLY A 80 41.992 19.020 10.231 0.010 +ATOM 154 CA MET A 81 41.503 22.094 8.048 0.004 +ATOM 155 CB MET A 81 42.415 23.951 8.673 0.003 +ATOM 156 CA PRO A 82 40.697 20.798 4.547 0.005 +ATOM 157 CB PRO A 82 41.972 20.513 4.471 0.005 +ATOM 158 CA GLN A 83 37.032 19.859 4.346 0.025 +ATOM 159 CB GLN A 83 36.319 22.004 4.099 0.003 +ATOM 160 CA ILE A 84 36.548 17.699 1.254 0.010 +ATOM 161 CB ILE A 84 37.765 16.449 1.053 0.001 +ATOM 162 CA GLU A 85 32.917 16.801 0.638 0.005 +ATOM 163 CB GLU A 85 30.851 17.680 0.260 0.011 +ATOM 164 CA VAL A 86 30.930 13.600 0.789 0.012 +ATOM 165 CB VAL A 86 31.466 12.416 0.258 0.010 +ATOM 166 CA THR A 87 27.803 12.020 -0.653 0.025 +ATOM 167 CB THR A 87 27.239 12.981 -1.393 0.030 +ATOM 168 CA PHE A 88 26.832 8.382 -0.379 0.021 +ATOM 169 CB PHE A 88 28.388 7.001 0.736 0.000 +ATOM 170 CA ASP A 89 24.223 8.298 -3.151 0.001 +ATOM 171 CB ASP A 89 23.557 9.235 -4.369 0.006 +ATOM 172 CA ILE A 90 22.017 5.273 -3.786 0.006 +ATOM 173 CB ILE A 90 22.190 4.035 -2.536 0.002 +ATOM 174 CA ASP A 91 19.713 5.739 -6.760 0.004 +ATOM 175 CB ASP A 91 20.495 5.161 -8.223 0.000 +ATOM 176 CA ALA A 92 16.468 3.915 -7.650 0.003 +ATOM 177 CB ALA A 92 15.981 4.173 -8.137 0.000 +ATOM 178 CA ASP A 93 18.329 1.216 -9.569 0.003 +ATOM 179 CB ASP A 93 18.420 1.689 -11.237 0.002 +ATOM 180 CA GLY A 94 20.204 0.305 -6.371 0.001 +ATOM 181 CA ILE A 95 23.396 2.034 -7.499 0.005 +ATOM 182 CB ILE A 95 23.679 1.832 -9.233 0.002 +ATOM 183 CA LEU A 96 25.861 3.276 -4.887 0.016 +ATOM 184 CB LEU A 96 26.753 3.300 -3.147 0.005 +ATOM 185 CA HIS A 97 27.664 6.414 -6.109 0.018 +ATOM 186 CB HIS A 97 26.432 6.573 -7.897 0.006 +ATOM 187 CA VAL A 98 30.496 7.892 -4.058 0.005 +ATOM 188 CB VAL A 98 31.224 7.371 -3.012 0.000 +ATOM 189 CA SER A 99 32.133 11.312 -4.425 0.004 +ATOM 190 CB SER A 99 31.642 12.030 -5.142 0.001 +ATOM 191 CA ALA A 100 34.909 13.751 -3.511 0.002 +ATOM 192 CB ALA A 100 35.462 13.970 -3.945 0.015 +ATOM 193 CA LYS A 101 35.290 17.509 -3.070 0.006 +ATOM 194 CB LYS A 101 33.269 18.440 -4.284 0.004 +ATOM 195 CA ASP A 102 36.136 21.196 -3.526 0.001 +ATOM 196 CB ASP A 102 36.814 22.743 -3.887 0.007 +ATOM 197 CA LYS A 103 35.562 23.618 -0.690 0.006 +ATOM 198 CB LYS A 103 33.791 22.237 0.389 0.004 +ATOM 199 CA ASN A 104 39.093 24.481 -1.860 0.003 +ATOM 200 CB ASN A 104 40.811 24.894 -1.726 0.005 +ATOM 201 CA SER A 105 40.440 23.189 -5.161 0.010 +ATOM 202 CB SER A 105 41.145 22.583 -5.782 0.020 +ATOM 203 CA GLY A 106 37.617 21.944 -7.314 0.001 +ATOM 204 CA LYS A 107 38.708 18.284 -7.323 0.002 +ATOM 205 CB LYS A 107 41.179 18.544 -7.966 0.003 +ATOM 206 CA GLU A 108 36.146 15.513 -7.795 0.010 +ATOM 207 CB GLU A 108 33.934 15.068 -7.630 0.000 +ATOM 208 CA GLN A 109 36.667 11.769 -7.487 0.007 +ATOM 209 CB GLN A 109 38.589 11.266 -8.407 0.003 +ATOM 210 CA LYS A 110 34.075 9.129 -8.310 0.001 +ATOM 211 CB LYS A 110 31.763 10.166 -8.918 0.003 +ATOM 212 CA ILE A 111 33.452 5.462 -7.355 0.004 +ATOM 213 CB ILE A 111 34.005 4.425 -6.005 0.003 +ATOM 214 CA THR A 112 30.318 3.700 -8.580 0.001 +ATOM 215 CB THR A 112 29.638 4.132 -9.695 0.015 +ATOM 216 CA ILE A 113 29.256 0.298 -7.262 0.004 +ATOM 217 CB ILE A 113 29.929 0.348 -5.621 0.002 +ATOM 218 CA LYS A 114 26.669 -2.094 -8.684 0.003 +ATOM 219 CB LYS A 114 27.807 -3.902 -10.128 0.004 +ATOM 220 CA ALA A 115 23.645 -2.965 -6.526 0.004 +ATOM 221 CB ALA A 115 23.044 -2.727 -6.912 0.002 +ATOM 222 CA SER A 116 24.645 -6.623 -6.605 0.000 +ATOM 223 CB SER A 116 25.046 -7.046 -7.614 0.006 +ATOM 224 CA SER A 117 27.937 -5.865 -4.924 0.002 +ATOM 225 CB SER A 117 28.656 -5.183 -5.520 0.001 +ATOM 226 CA GLY A 118 28.332 -6.131 -1.155 0.001 +ATOM 227 CA LEU A 119 27.481 -9.079 1.132 0.006 +ATOM 228 CB LEU A 119 28.270 -8.913 2.903 0.001 +ATOM 229 CA ASN A 120 24.958 -11.771 0.187 0.052 +ATOM 230 CB ASN A 120 25.407 -13.453 0.314 0.003 +ATOM 231 CA GLU A 121 21.857 -12.143 2.263 0.052 +ATOM 232 CB GLU A 121 20.203 -13.001 1.514 0.027 +ATOM 233 CA ASP A 122 23.381 -14.904 4.336 0.018 +ATOM 234 CB ASP A 122 22.856 -16.516 3.926 0.002 +ATOM 235 CA GLU A 123 26.603 -12.920 4.945 0.023 +ATOM 236 CB GLU A 123 27.792 -13.179 3.010 0.006 +ATOM 237 CA ILE A 124 24.398 -9.886 5.733 0.069 +ATOM 238 CB ILE A 124 23.042 -9.468 4.644 0.003 +ATOM 239 CA GLN A 125 22.692 -11.906 8.330 0.054 +ATOM 240 CB GLN A 125 21.496 -13.599 8.175 0.021 +ATOM 241 CA LYS A 126 26.150 -12.855 9.640 0.022 +ATOM 242 CB LYS A 126 28.544 -13.933 9.501 0.001 +ATOM 243 CA MET A 127 26.999 -9.149 9.665 0.011 +ATOM 244 CB MET A 127 29.009 -9.445 9.534 0.002 +ATOM 245 CA VAL A 128 24.224 -8.738 12.190 0.005 +ATOM 246 CB VAL A 128 22.797 -8.533 11.954 0.002 +ATOM 247 CA ARG A 129 24.894 -12.054 13.926 0.006 +ATOM 248 CB ARG A 129 24.108 -14.594 12.410 0.003 +ATOM 249 CA ASP A 130 28.514 -11.115 14.683 0.003 +ATOM 250 CB ASP A 130 29.507 -12.133 13.715 0.002 +ATOM 251 CA ALA A 131 27.883 -7.426 15.276 0.064 +ATOM 252 CB ALA A 131 27.545 -7.050 14.791 0.020 +ATOM 253 CA GLU A 132 25.798 -8.200 18.288 0.048 +ATOM 254 CB GLU A 132 23.914 -8.927 18.057 0.015 +ATOM 255 CA ALA A 133 28.207 -10.868 19.329 0.011 +ATOM 256 CB ALA A 133 28.262 -11.531 18.991 0.029 +ATOM 257 CA ASN A 134 31.076 -8.354 19.693 0.004 +ATOM 258 CB ASN A 134 31.805 -9.443 18.501 0.000 +ATOM 259 CA ALA A 135 28.903 -5.358 20.568 0.039 +ATOM 260 CB ALA A 135 28.191 -5.463 20.706 0.023 +ATOM 261 CA GLU A 136 30.858 -4.830 23.728 0.035 +ATOM 262 CB GLU A 136 31.163 -6.267 25.134 0.013 +ATOM 263 CA ALA A 137 34.073 -5.403 21.845 0.004 +ATOM 264 CB ALA A 137 34.269 -6.021 21.515 0.023 +ATOM 265 CA ASP A 138 33.139 -2.714 19.343 0.004 +ATOM 266 CB ASP A 138 32.531 -3.661 18.091 0.001 +ATOM 267 CA ARG A 139 32.364 -0.633 22.391 0.006 +ATOM 268 CB ARG A 139 30.413 0.518 24.495 0.004 +ATOM 269 CA LYS A 140 35.897 -1.167 23.684 0.007 +ATOM 270 CB LYS A 140 36.194 -2.358 25.893 0.006 +ATOM 271 CA PHE A 141 37.502 -0.877 20.243 0.098 +ATOM 272 CB PHE A 141 37.999 -0.306 18.069 0.005 +ATOM 273 CA GLU A 142 35.930 2.456 19.658 0.045 +ATOM 274 CB GLU A 142 33.943 2.916 19.928 0.031 +ATOM 275 CA GLU A 143 36.681 3.383 23.265 0.008 +ATOM 276 CB GLU A 143 36.191 2.789 25.423 0.006 +ATOM 277 CA LEU A 144 40.442 3.187 22.610 0.001 +ATOM 278 CB LEU A 144 41.755 1.856 22.209 0.001 +ATOM 279 CA VAL A 145 39.972 4.959 19.285 0.007 +ATOM 280 CB VAL A 145 39.847 4.484 17.971 0.003 +ATOM 281 CA GLN A 146 38.484 8.106 20.819 0.007 +ATOM 282 CB GLN A 146 36.745 9.184 21.723 0.005 +ATOM 283 CA THR A 147 40.841 8.051 23.798 0.042 +ATOM 284 CB THR A 147 41.526 7.124 24.651 0.000 +ATOM 285 CA ARG A 148 43.967 7.930 21.763 0.050 +ATOM 286 CB ARG A 148 44.339 6.282 19.418 0.007 +ATOM 287 CA ASN A 149 42.451 10.098 19.008 0.009 +ATOM 288 CB ASN A 149 41.807 9.535 17.598 0.005 +ATOM 289 CA GLN A 150 42.149 12.845 21.595 0.005 +ATOM 290 CB GLN A 150 40.402 12.375 22.946 0.002 +ATOM 291 CA GLY A 151 45.836 12.335 22.486 0.002 +ATOM 292 CA ASP A 152 46.867 12.753 18.864 0.001 +ATOM 293 CB ASP A 152 47.040 12.311 17.207 0.001 +ATOM 294 CA HIS A 153 45.159 16.113 19.091 0.001 +ATOM 295 CB HIS A 153 43.895 17.765 19.556 0.002 +ATOM 296 CA LEU A 154 47.055 16.697 22.310 0.001 +ATOM 297 CB LEU A 154 46.815 16.399 24.246 0.003 +ATOM 298 CA LEU A 155 50.304 15.628 20.706 0.002 +ATOM 299 CB LEU A 155 51.595 14.280 20.228 0.000 +ATOM 300 CA HIS A 156 49.716 17.725 17.601 0.008 +ATOM 301 CB HIS A 156 49.275 17.943 15.529 0.003 +ATOM 302 CA SER A 157 48.379 20.718 19.531 0.009 +ATOM 303 CB SER A 157 47.246 20.797 19.769 0.004 +ATOM 304 CA THR A 158 51.113 20.590 22.118 0.015 +ATOM 305 CB THR A 158 51.526 20.947 23.361 0.006 +ATOM 306 CA ARG A 159 53.905 19.916 19.628 0.101 +ATOM 307 CB ARG A 159 55.039 17.076 19.119 0.007 +ATOM 308 CA LYS A 160 53.489 23.158 17.756 0.065 +ATOM 309 CB LYS A 160 51.399 23.741 17.239 0.037 +ATOM 310 CA GLN A 161 52.070 24.996 20.819 0.014 +ATOM 311 CB GLN A 161 50.057 24.775 21.724 0.003 +ATOM 312 CA VAL A 162 55.413 24.957 22.656 0.109 +ATOM 313 CB VAL A 162 56.194 23.800 22.881 0.007 +ATOM 314 CA GLU A 163 57.130 25.785 19.457 0.142 +ATOM 315 CB GLU A 163 57.057 25.706 17.361 0.029 +ATOM 316 CA GLU A 164 55.311 29.034 19.212 0.062 +ATOM 317 CB GLU A 164 53.262 29.421 18.723 0.029 +ATOM 318 CA ALA A 165 55.882 29.774 22.894 0.008 +ATOM 319 CB ALA A 165 55.676 29.341 23.462 0.002 +ATOM 320 CA GLY A 166 59.588 29.583 21.970 0.002 +ATOM 321 CA ASP A 167 61.467 31.822 24.387 0.005 +ATOM 322 CB ASP A 167 62.881 32.338 23.608 0.008 +ATOM 323 CA LYS A 168 58.183 32.451 26.180 0.001 +ATOM 324 CB LYS A 168 56.347 33.752 24.917 0.003 +ATOM 325 CA LEU A 169 58.309 28.958 27.708 0.004 +ATOM 326 CB LEU A 169 57.702 27.191 27.249 0.001 +ATOM 327 CA PRO A 170 60.391 28.178 30.821 0.003 +ATOM 328 CB PRO A 170 59.353 28.757 31.439 0.000 +ATOM 329 CA ALA A 171 63.207 25.696 30.293 0.007 +ATOM 330 CB ALA A 171 63.922 25.806 30.439 0.011 +ATOM 331 CA ASP A 172 61.998 23.680 33.283 0.002 +ATOM 332 CB ASP A 172 62.652 24.241 34.773 0.001 +ATOM 333 CA ASP A 173 58.527 23.634 31.718 0.001 +ATOM 334 CB ASP A 173 57.729 24.925 32.508 0.001 +ATOM 335 CA LYS A 174 59.969 22.871 28.295 0.003 +ATOM 336 CB LYS A 174 60.962 23.226 25.965 0.002 +ATOM 337 CA THR A 175 61.852 19.785 29.502 0.002 +ATOM 338 CB THR A 175 63.026 19.851 30.256 0.002 +ATOM 339 CA ALA A 176 58.914 18.201 31.285 0.005 +ATOM 340 CB ALA A 176 58.593 18.483 31.882 0.006 +ATOM 341 CA ILE A 177 56.678 18.685 28.255 0.002 +ATOM 342 CB ILE A 177 56.135 20.098 29.081 0.003 +ATOM 343 CA GLU A 178 59.260 17.359 25.816 0.007 +ATOM 344 CB GLU A 178 60.178 18.840 24.340 0.003 +ATOM 345 CA SER A 179 59.601 14.180 27.921 0.002 +ATOM 346 CB SER A 179 60.319 14.353 28.800 0.004 +ATOM 347 CA ALA A 180 55.813 13.987 28.276 0.000 +ATOM 348 CB ALA A 180 55.423 14.425 28.718 0.022 +ATOM 349 CA LEU A 181 55.293 14.458 24.531 0.002 +ATOM 350 CB LEU A 181 54.879 16.214 23.834 0.003 +ATOM 351 CA THR A 182 57.787 11.693 23.797 0.002 +ATOM 352 CB THR A 182 59.164 11.653 23.774 0.005 +ATOM 353 CA ALA A 183 56.004 9.390 26.201 0.002 +ATOM 354 CB ALA A 183 55.953 9.498 26.925 0.004 +ATOM 355 CA LEU A 184 52.644 10.238 24.650 0.000 +ATOM 356 CB LEU A 184 51.073 11.358 24.497 0.001 +ATOM 357 CA GLU A 185 54.087 9.498 21.211 0.003 +ATOM 358 CB GLU A 185 55.251 10.210 19.399 0.003 +ATOM 359 CA THR A 186 55.212 6.099 22.418 0.006 +ATOM 360 CB THR A 186 56.382 5.790 23.071 0.010 +ATOM 361 CA ALA A 187 51.876 5.596 24.152 0.010 +ATOM 362 CB ALA A 187 51.626 6.008 24.716 0.005 +ATOM 363 CA LEU A 188 50.099 6.387 20.937 0.004 +ATOM 364 CB LEU A 188 49.425 8.214 20.783 0.002 +ATOM 365 CA LYS A 189 51.976 3.608 19.156 0.001 +ATOM 366 CB LYS A 189 54.102 4.534 18.098 0.001 +ATOM 367 CA GLY A 190 50.295 0.893 21.180 0.004 +ATOM 368 CA GLU A 191 46.963 -0.544 22.341 0.006 +ATOM 369 CB GLU A 191 46.469 -1.399 20.341 0.001 +ATOM 370 CA ASP A 192 46.759 0.271 26.056 0.009 +ATOM 371 CB ASP A 192 47.479 0.071 27.588 0.001 +ATOM 372 CA LYS A 193 44.059 2.927 26.562 0.007 +ATOM 373 CB LYS A 193 41.573 3.367 27.144 0.005 +ATOM 374 CA ALA A 194 45.101 3.387 30.179 0.003 +ATOM 375 CB ALA A 194 45.083 2.853 30.706 0.007 +ATOM 376 CA ALA A 195 48.680 3.969 29.122 0.001 +ATOM 377 CB ALA A 195 49.094 3.507 28.743 0.018 +ATOM 378 CA ILE A 196 47.519 6.569 26.616 0.008 +ATOM 379 CB ILE A 196 46.996 5.915 25.065 0.002 +ATOM 380 CA GLU A 197 45.317 8.101 29.282 0.003 +ATOM 381 CB GLU A 197 43.238 7.142 29.651 0.005 +ATOM 382 CA ALA A 198 48.053 7.748 31.891 0.007 +ATOM 383 CB ALA A 198 48.563 7.240 32.042 0.019 +ATOM 384 CA LYS A 199 50.510 9.759 29.864 0.011 +ATOM 385 CB LYS A 199 52.272 8.336 28.862 0.009 +ATOM 386 CA MET A 200 47.897 12.224 28.590 0.003 +ATOM 387 CB MET A 200 46.236 11.829 27.237 0.015 +ATOM 388 CA GLN A 201 47.378 13.186 32.198 0.009 +ATOM 389 CB GLN A 201 46.823 12.078 34.077 0.001 +ATOM 390 CA GLU A 202 51.149 13.416 32.550 0.002 +ATOM 391 CB GLU A 202 53.290 12.713 32.397 0.001 +ATOM 392 CA LEU A 203 51.081 15.991 29.764 0.004 +ATOM 393 CB LEU A 203 51.017 15.765 27.850 0.000 +ATOM 394 CA ALA A 204 48.186 17.689 31.546 0.000 +ATOM 395 CB ALA A 204 47.519 17.397 31.631 0.004 +ATOM 396 CA GLN A 205 50.175 17.606 34.794 0.003 +ATOM 397 CB GLN A 205 49.537 15.821 36.024 0.001 +ATOM 398 CA VAL A 206 53.016 19.612 33.265 0.004 +ATOM 399 CB VAL A 206 53.865 18.559 32.963 0.012 +ATOM 400 CA SER A 207 51.608 21.921 30.618 0.013 +ATOM 401 CB SER A 207 51.459 21.241 29.743 0.005 +ATOM 402 CA GLN A 208 50.119 24.466 33.026 0.005 +ATOM 403 CB GLN A 208 49.209 24.761 35.074 0.001 +ATOM 404 CA LYS A 209 52.483 27.267 32.025 0.003 +ATOM 405 CB LYS A 209 53.893 29.390 32.122 0.008 +ATOM 406 CA LEU A 210 52.273 26.511 28.310 0.001 +ATOM 407 CB LEU A 210 52.206 25.742 26.542 0.007 +ATOM 408 CA MET A 211 48.486 26.610 28.395 0.014 +ATOM 409 CB MET A 211 47.908 24.627 27.994 0.001 +ATOM 410 CA GLU A 212 48.753 30.029 30.012 0.007 +ATOM 411 CB GLU A 212 50.115 31.367 31.338 0.002 +ATOM 412 CA ILE A 213 51.052 31.141 27.214 0.001 +ATOM 413 CB ILE A 213 52.811 31.159 27.561 0.006 +ATOM 414 CA ALA A 214 49.059 29.339 24.517 0.003 +ATOM 415 CB ALA A 214 48.948 28.574 24.436 0.018 +ATOM 416 CA GLN A 215 45.920 30.921 25.895 0.002 +ATOM 417 CB GLN A 215 44.505 31.934 27.281 0.003 +TER +ATOM 418 CA ASN B 1 35.808 16.860 12.813 0.002 +ATOM 419 CB ASN B 1 35.769 18.371 13.499 0.001 +ATOM 420 CA ARG B 2 36.635 13.289 11.800 0.006 +ATOM 421 CB ARG B 2 35.695 11.008 13.548 0.001 +ATOM 422 CA LEU B 3 39.960 12.753 10.097 0.015 +ATOM 423 CB LEU B 3 41.080 13.960 11.075 0.001 +ATOM 424 CA LEU B 4 40.262 9.683 7.869 0.018 +ATOM 425 CB LEU B 4 38.643 9.352 8.759 0.029 +ATOM 426 CA LEU B 5 43.708 8.851 6.532 0.002 +ATOM 427 CB LEU B 5 44.627 7.649 7.784 0.004 +ATOM 428 CA THR B 6 46.086 8.611 3.506 0.008 +ATOM 429 CB THR B 6 47.076 9.545 3.053 0.006 +ATOM 430 CA GLY B 7 47.176 5.477 1.629 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 5.90 ENERGY -8.46116E+01 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLY 94 SER 99 0 +SHEET 2 B7 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.005 +ATOM 2 CB VAL A 1 2.585 0.687 -0.288 0.022 +ATOM 3 CA LEU A 2 3.598 -3.776 0.000 0.006 +ATOM 4 CB LEU A 2 2.886 -5.337 -1.030 0.007 +ATOM 5 CA LEU A 3 7.360 -3.810 0.364 0.004 +ATOM 6 CB LEU A 3 7.907 -4.543 -1.068 0.002 +ATOM 7 CA LEU A 4 10.088 -1.164 0.351 0.004 +ATOM 8 CB LEU A 4 9.738 0.012 1.911 0.006 +ATOM 9 CA ASP A 5 13.537 -1.279 -1.225 0.003 +ATOM 10 CB ASP A 5 13.398 -0.915 -2.894 0.001 +ATOM 11 CA VAL A 6 15.971 -0.924 1.676 0.004 +ATOM 12 CB VAL A 6 15.165 -1.377 2.703 0.004 +ATOM 13 CA THR A 7 19.694 -1.090 2.461 0.003 +ATOM 14 CB THR A 7 20.430 0.045 2.772 0.002 +ATOM 15 CA PRO A 8 20.189 -4.169 4.640 0.003 +ATOM 16 CB PRO A 8 20.687 -4.666 3.460 0.004 +ATOM 17 CA LEU A 9 23.552 -3.044 6.044 0.002 +ATOM 18 CB LEU A 9 24.530 -4.700 6.358 0.001 +ATOM 19 CA SER A 10 25.195 0.203 6.969 0.006 +ATOM 20 CB SER A 10 25.218 0.397 8.068 0.004 +ATOM 21 CA LEU A 11 27.129 2.031 4.247 0.002 +ATOM 22 CB LEU A 11 26.285 1.496 2.617 0.002 +ATOM 23 CA GLY A 12 30.583 3.268 5.256 0.002 +ATOM 24 CA ILE A 13 34.002 5.075 5.320 0.014 +ATOM 25 CB ILE A 13 33.404 6.443 6.286 0.001 +ATOM 26 CA GLU A 14 37.231 4.629 7.405 0.006 +ATOM 27 CB GLU A 14 39.029 3.144 7.481 0.011 +ATOM 28 CA THR A 15 38.832 5.971 10.486 0.003 +ATOM 29 CB THR A 15 38.515 6.249 11.702 0.012 +ATOM 30 CA MET A 16 42.275 7.206 11.686 0.002 +ATOM 31 CB MET A 16 42.753 9.165 12.517 0.002 +ATOM 32 CA GLY A 17 42.910 4.070 13.769 0.009 +ATOM 33 CA GLY A 18 40.376 1.904 12.010 0.004 +ATOM 34 CA VAL A 19 36.668 2.542 12.731 0.004 +ATOM 35 CB VAL A 19 36.026 3.374 13.685 0.001 +ATOM 36 CA MET A 20 34.036 2.777 9.917 0.002 +ATOM 37 CB MET A 20 32.167 1.812 9.171 0.002 +ATOM 38 CA THR A 21 31.837 5.736 10.700 0.007 +ATOM 39 CB THR A 21 30.792 6.350 11.214 0.030 +ATOM 40 CA THR A 22 28.617 5.269 8.663 0.003 +ATOM 41 CB THR A 22 27.628 4.647 9.394 0.005 +ATOM 42 CA LEU A 23 27.153 7.621 6.067 0.003 +ATOM 43 CB LEU A 23 28.622 8.603 5.307 0.002 +ATOM 44 CA ILE A 24 24.231 5.292 5.394 0.004 +ATOM 45 CB ILE A 24 23.656 5.601 3.741 0.003 +ATOM 46 CA ALA A 25 22.332 3.494 8.175 0.003 +ATOM 47 CB ALA A 25 21.965 3.944 8.633 0.002 +ATOM 48 CA LYS A 26 20.655 0.106 8.631 0.003 +ATOM 49 CB LYS A 26 20.538 -1.994 10.124 0.007 +ATOM 50 CA ASN A 27 17.350 -0.497 6.856 0.003 +ATOM 51 CB ASN A 27 17.026 -1.722 8.000 0.008 +ATOM 52 CA THR A 28 17.412 2.922 5.217 0.003 +ATOM 53 CB THR A 28 18.374 3.906 5.438 0.005 +ATOM 54 CA THR A 29 15.034 3.124 2.303 0.007 +ATOM 55 CB THR A 29 13.719 3.477 2.557 0.002 +ATOM 56 CA ILE A 30 16.498 3.678 -1.199 0.007 +ATOM 57 CB ILE A 30 17.570 2.375 -1.754 0.002 +ATOM 58 CA PRO A 31 16.660 6.961 -3.021 0.009 +ATOM 59 CB PRO A 31 15.690 6.721 -3.898 0.004 +ATOM 60 CA THR A 32 19.196 8.294 -0.508 0.006 +ATOM 61 CB THR A 32 19.284 7.475 0.578 0.000 +ATOM 62 CA LYS A 33 21.709 11.106 -0.607 0.005 +ATOM 63 CB LYS A 33 22.546 12.891 -2.253 0.001 +ATOM 64 CA HIS A 34 23.645 11.363 2.678 0.003 +ATOM 65 CB HIS A 34 22.231 10.324 3.920 0.001 +ATOM 66 CA SER A 35 26.574 13.636 3.563 0.010 +ATOM 67 CB SER A 35 26.590 14.232 2.626 0.011 +ATOM 68 CA GLN A 36 29.605 14.140 5.800 0.010 +ATOM 69 CB GLN A 36 29.877 13.135 7.859 0.014 +ATOM 70 CA VAL A 37 32.476 16.458 6.672 0.015 +ATOM 71 CB VAL A 37 32.750 17.756 6.394 0.014 +ATOM 72 CA PHE A 38 35.756 14.797 7.629 0.008 +ATOM 73 CB PHE A 38 34.712 12.948 6.603 0.005 +ATOM 74 CA SER A 39 39.323 16.056 7.267 0.003 +ATOM 75 CB SER A 39 39.710 17.094 7.196 0.005 +ATOM 76 CA THR A 40 42.927 15.017 6.543 0.007 +ATOM 77 CB THR A 40 43.879 15.903 6.006 0.004 +ATOM 78 CA ALA A 41 44.819 13.615 9.523 0.053 +ATOM 79 CB ALA A 41 44.684 12.931 9.397 0.047 +ATOM 80 CA GLU A 42 48.215 15.193 9.077 0.038 +ATOM 81 CB GLU A 42 49.427 13.903 8.233 0.003 +ATOM 82 CA ASP A 43 50.218 18.309 8.212 0.007 +ATOM 83 CB ASP A 43 50.388 19.026 9.789 0.015 +ATOM 84 CA ASN A 44 50.631 18.552 4.469 0.002 +ATOM 85 CB ASN A 44 51.954 19.213 3.700 0.004 +ATOM 86 CA GLN A 45 48.603 15.360 3.877 0.002 +ATOM 87 CB GLN A 45 47.390 13.584 4.651 0.000 +ATOM 88 CA SER A 46 48.838 15.748 0.120 0.012 +ATOM 89 CB SER A 46 49.382 15.719 -0.840 0.004 +ATOM 90 CA ALA A 47 46.142 13.383 -1.083 0.005 +ATOM 91 CB ALA A 47 46.303 13.518 -1.812 0.019 +ATOM 92 CA VAL A 48 45.342 9.687 -1.085 0.005 +ATOM 93 CB VAL A 48 44.558 10.289 0.017 0.035 +ATOM 94 CA SER A 49 42.460 7.856 0.572 0.028 +ATOM 95 CB SER A 49 42.946 6.877 1.032 0.003 +ATOM 96 CA ILE A 50 39.039 6.237 0.771 0.032 +ATOM 97 CB ILE A 50 37.988 7.498 0.187 0.002 +ATOM 98 CA HIS A 51 37.834 2.618 1.391 0.016 +ATOM 99 CB HIS A 51 38.445 0.899 2.667 0.003 +ATOM 100 CA VAL A 52 34.157 1.840 1.235 0.003 +ATOM 101 CB VAL A 52 33.199 2.415 0.514 0.002 +ATOM 102 CA LEU A 53 32.633 -0.590 3.735 0.003 +ATOM 103 CB LEU A 53 34.035 -1.083 4.975 0.002 +ATOM 104 CA GLN A 54 29.174 -2.181 3.896 0.005 +ATOM 105 CB GLN A 54 27.737 -3.709 2.931 0.001 +ATOM 106 CA GLY A 55 28.396 -2.586 7.542 0.005 +ATOM 107 CA GLU A 56 27.757 -3.247 11.216 0.004 +ATOM 108 CB GLU A 56 25.546 -2.887 11.134 0.001 +ATOM 109 CA ARG A 57 31.254 -3.571 12.696 0.003 +ATOM 110 CB ARG A 57 32.054 -6.220 13.939 0.000 +ATOM 111 CA LYS A 58 33.009 -0.594 14.235 0.007 +ATOM 112 CB LYS A 58 31.160 -0.307 15.893 0.007 +ATOM 113 CA ARG A 59 36.443 -2.068 13.470 0.009 +ATOM 114 CB ARG A 59 38.587 -3.659 15.007 0.005 +ATOM 115 CA ALA A 60 36.613 -1.252 9.735 0.005 +ATOM 116 CB ALA A 60 37.008 -0.659 9.453 0.015 +ATOM 117 CA ALA A 61 38.518 -4.441 9.054 0.006 +ATOM 118 CB ALA A 61 39.158 -4.392 9.414 0.005 +ATOM 119 CA ASP A 62 35.499 -6.384 10.302 0.002 +ATOM 120 CB ASP A 62 35.984 -6.586 11.933 0.006 +ATOM 121 CA ASN A 63 33.163 -4.975 7.629 0.001 +ATOM 122 CB ASN A 63 32.606 -3.687 8.595 0.000 +ATOM 123 CA LYS A 64 33.008 -5.867 3.920 0.005 +ATOM 124 CB LYS A 64 32.267 -7.017 1.790 0.003 +ATOM 125 CA SER A 65 35.214 -3.505 1.929 0.001 +ATOM 126 CB SER A 65 36.287 -3.536 1.522 0.002 +ATOM 127 CA LEU A 66 33.275 -2.626 -1.207 0.002 +ATOM 128 CB LEU A 66 31.419 -2.609 -0.637 0.006 +ATOM 129 CA GLY A 67 36.160 -0.732 -2.805 0.006 +ATOM 130 CA GLN A 68 38.885 1.895 -2.775 0.006 +ATOM 131 CB GLN A 68 40.666 1.865 -1.386 0.003 +ATOM 132 CA PHE A 69 39.356 5.550 -3.614 0.001 +ATOM 133 CB PHE A 69 37.653 6.938 -4.374 0.002 +ATOM 134 CA ASN A 70 41.832 8.394 -4.109 0.001 +ATOM 135 CB ASN A 70 43.198 7.546 -3.621 0.004 +ATOM 136 CA LEU A 71 41.137 12.100 -4.573 0.001 +ATOM 137 CB LEU A 71 40.290 13.744 -3.953 0.005 +ATOM 138 CA ASP A 72 44.459 13.984 -4.802 0.016 +ATOM 139 CB ASP A 72 45.407 13.498 -6.185 0.007 +ATOM 140 CA GLY A 73 45.987 17.497 -4.955 0.002 +ATOM 141 CA ILE A 74 45.224 18.969 -1.555 0.003 +ATOM 142 CB ILE A 74 46.054 18.597 -0.050 0.008 +ATOM 143 CA ASN A 75 46.880 22.386 -1.051 0.005 +ATOM 144 CB ASN A 75 46.230 23.087 -2.469 0.008 +ATOM 145 CA PRO A 76 49.247 22.401 1.896 0.002 +ATOM 146 CB PRO A 76 49.992 22.958 0.941 0.004 +ATOM 147 CA ALA A 77 47.318 22.949 5.104 0.001 +ATOM 148 CB ALA A 77 46.590 22.925 4.984 0.001 +ATOM 149 CA PRO A 78 47.436 22.124 8.818 0.006 +ATOM 150 CB PRO A 78 47.213 23.381 8.902 0.000 +ATOM 151 CA ARG A 79 45.789 19.022 10.170 0.008 +ATOM 152 CB ARG A 79 45.693 17.140 12.609 0.001 +ATOM 153 CA GLY A 80 41.994 18.990 10.309 0.007 +ATOM 154 CA MET A 81 41.514 22.072 8.155 0.003 +ATOM 155 CB MET A 81 42.420 23.921 8.775 0.002 +ATOM 156 CA PRO A 82 40.692 20.778 4.618 0.003 +ATOM 157 CB PRO A 82 41.974 20.502 4.555 0.002 +ATOM 158 CA GLN A 83 37.064 19.857 4.435 0.018 +ATOM 159 CB GLN A 83 36.331 21.997 4.188 0.002 +ATOM 160 CA ILE A 84 36.561 17.699 1.327 0.008 +ATOM 161 CB ILE A 84 37.775 16.450 1.123 0.002 +ATOM 162 CA GLU A 85 32.913 16.796 0.719 0.005 +ATOM 163 CB GLU A 85 30.849 17.689 0.333 0.010 +ATOM 164 CA VAL A 86 30.943 13.602 0.835 0.007 +ATOM 165 CB VAL A 86 31.482 12.415 0.305 0.014 +ATOM 166 CA THR A 87 27.811 12.042 -0.611 0.014 +ATOM 167 CB THR A 87 27.254 12.981 -1.336 0.016 +ATOM 168 CA PHE A 88 26.834 8.402 -0.351 0.011 +ATOM 169 CB PHE A 88 28.397 7.006 0.764 0.000 +ATOM 170 CA ASP A 89 24.236 8.328 -3.123 0.000 +ATOM 171 CB ASP A 89 23.570 9.264 -4.328 0.005 +ATOM 172 CA ILE A 90 22.020 5.289 -3.760 0.004 +ATOM 173 CB ILE A 90 22.196 4.054 -2.522 0.002 +ATOM 174 CA ASP A 91 19.717 5.776 -6.732 0.002 +ATOM 175 CB ASP A 91 20.503 5.200 -8.203 0.000 +ATOM 176 CA ALA A 92 16.484 3.957 -7.631 0.005 +ATOM 177 CB ALA A 92 15.989 4.214 -8.118 0.001 +ATOM 178 CA ASP A 93 18.335 1.263 -9.557 0.002 +ATOM 179 CB ASP A 93 18.425 1.744 -11.230 0.001 +ATOM 180 CA GLY A 94 20.220 0.337 -6.369 0.001 +ATOM 181 CA ILE A 95 23.396 2.079 -7.489 0.004 +ATOM 182 CB ILE A 95 23.685 1.881 -9.225 0.002 +ATOM 183 CA LEU A 96 25.866 3.301 -4.871 0.010 +ATOM 184 CB LEU A 96 26.765 3.314 -3.137 0.005 +ATOM 185 CA HIS A 97 27.695 6.445 -6.073 0.011 +ATOM 186 CB HIS A 97 26.445 6.618 -7.868 0.005 +ATOM 187 CA VAL A 98 30.501 7.912 -4.021 0.003 +ATOM 188 CB VAL A 98 31.233 7.392 -2.980 0.001 +ATOM 189 CA SER A 99 32.133 11.342 -4.382 0.002 +ATOM 190 CB SER A 99 31.649 12.060 -5.096 0.002 +ATOM 191 CA ALA A 100 34.923 13.778 -3.453 0.002 +ATOM 192 CB ALA A 100 35.465 13.982 -3.884 0.016 +ATOM 193 CA LYS A 101 35.295 17.515 -3.002 0.007 +ATOM 194 CB LYS A 101 33.272 18.463 -4.210 0.003 +ATOM 195 CA ASP A 102 36.136 21.218 -3.437 0.001 +ATOM 196 CB ASP A 102 36.816 22.759 -3.797 0.011 +ATOM 197 CA LYS A 103 35.576 23.627 -0.599 0.004 +ATOM 198 CB LYS A 103 33.803 22.244 0.476 0.002 +ATOM 199 CA ASN A 104 39.086 24.505 -1.755 0.000 +ATOM 200 CB ASN A 104 40.821 24.913 -1.621 0.003 +ATOM 201 CA SER A 105 40.457 23.206 -5.070 0.007 +ATOM 202 CB SER A 105 41.144 22.617 -5.682 0.013 +ATOM 203 CA GLY A 106 37.630 21.983 -7.230 0.003 +ATOM 204 CA LYS A 107 38.713 18.320 -7.253 0.002 +ATOM 205 CB LYS A 107 41.187 18.583 -7.895 0.002 +ATOM 206 CA GLU A 108 36.158 15.551 -7.736 0.008 +ATOM 207 CB GLU A 108 33.942 15.106 -7.570 0.000 +ATOM 208 CA GLN A 109 36.683 11.811 -7.448 0.002 +ATOM 209 CB GLN A 109 38.596 11.309 -8.365 0.003 +ATOM 210 CA LYS A 110 34.086 9.162 -8.270 0.000 +ATOM 211 CB LYS A 110 31.766 10.210 -8.875 0.002 +ATOM 212 CA ILE A 111 33.459 5.505 -7.333 0.004 +ATOM 213 CB ILE A 111 34.012 4.463 -5.988 0.005 +ATOM 214 CA THR A 112 30.324 3.750 -8.566 0.001 +ATOM 215 CB THR A 112 29.639 4.185 -9.687 0.017 +ATOM 216 CA ILE A 113 29.264 0.332 -7.262 0.003 +ATOM 217 CB ILE A 113 29.936 0.376 -5.623 0.001 +ATOM 218 CA LYS A 114 26.681 -2.044 -8.682 0.002 +ATOM 219 CB LYS A 114 27.817 -3.854 -10.138 0.004 +ATOM 220 CA ALA A 115 23.652 -2.945 -6.542 0.006 +ATOM 221 CB ALA A 115 23.051 -2.692 -6.926 0.001 +ATOM 222 CA SER A 116 24.653 -6.587 -6.633 0.001 +ATOM 223 CB SER A 116 25.055 -7.004 -7.636 0.005 +ATOM 224 CA SER A 117 27.945 -5.843 -4.950 0.001 +ATOM 225 CB SER A 117 28.663 -5.157 -5.541 0.001 +ATOM 226 CA GLY A 118 28.337 -6.119 -1.183 0.000 +ATOM 227 CA LEU A 119 27.494 -9.080 1.094 0.003 +ATOM 228 CB LEU A 119 28.278 -8.918 2.869 0.001 +ATOM 229 CA ASN A 120 24.962 -11.759 0.153 0.018 +ATOM 230 CB ASN A 120 25.412 -13.448 0.263 0.002 +ATOM 231 CA GLU A 121 21.835 -12.159 2.196 0.016 +ATOM 232 CB GLU A 121 20.221 -12.994 1.467 0.008 +ATOM 233 CA ASP A 122 23.389 -14.906 4.277 0.014 +ATOM 234 CB ASP A 122 22.863 -16.522 3.862 0.002 +ATOM 235 CA GLU A 123 26.609 -12.928 4.911 0.011 +ATOM 236 CB GLU A 123 27.804 -13.187 2.952 0.002 +ATOM 237 CA ILE A 124 24.397 -9.908 5.697 0.036 +ATOM 238 CB ILE A 124 23.053 -9.480 4.610 0.002 +ATOM 239 CA GLN A 125 22.681 -11.960 8.266 0.025 +ATOM 240 CB GLN A 125 21.508 -13.616 8.115 0.007 +ATOM 241 CA LYS A 126 26.148 -12.881 9.587 0.014 +ATOM 242 CB LYS A 126 28.553 -13.965 9.446 0.000 +ATOM 243 CA MET A 127 27.042 -9.179 9.622 0.002 +ATOM 244 CB MET A 127 29.016 -9.475 9.496 0.000 +ATOM 245 CA VAL A 128 24.210 -8.778 12.153 0.007 +ATOM 246 CB VAL A 128 22.805 -8.579 11.921 0.002 +ATOM 247 CA ARG A 129 24.911 -12.100 13.878 0.003 +ATOM 248 CB ARG A 129 24.122 -14.638 12.349 0.004 +ATOM 249 CA ASP A 130 28.518 -11.162 14.642 0.001 +ATOM 250 CB ASP A 130 29.517 -12.184 13.662 0.002 +ATOM 251 CA ALA A 131 27.897 -7.481 15.239 0.030 +ATOM 252 CB ALA A 131 27.562 -7.110 14.765 0.006 +ATOM 253 CA GLU A 132 25.766 -8.292 18.252 0.014 +ATOM 254 CB GLU A 132 23.930 -8.993 18.020 0.002 +ATOM 255 CA ALA A 133 28.227 -10.928 19.274 0.006 +ATOM 256 CB ALA A 133 28.280 -11.590 18.951 0.029 +ATOM 257 CA ASN A 134 31.078 -8.424 19.664 0.000 +ATOM 258 CB ASN A 134 31.812 -9.511 18.462 0.001 +ATOM 259 CA ALA A 135 28.914 -5.432 20.543 0.013 +ATOM 260 CB ALA A 135 28.205 -5.532 20.673 0.019 +ATOM 261 CA GLU A 136 30.866 -4.947 23.731 0.011 +ATOM 262 CB GLU A 136 31.169 -6.357 25.104 0.003 +ATOM 263 CA ALA A 137 34.081 -5.484 21.812 0.003 +ATOM 264 CB ALA A 137 34.271 -6.092 21.483 0.016 +ATOM 265 CA ASP A 138 33.147 -2.786 19.330 0.001 +ATOM 266 CB ASP A 138 32.539 -3.731 18.074 0.001 +ATOM 267 CA ARG A 139 32.379 -0.720 22.383 0.001 +ATOM 268 CB ARG A 139 30.427 0.422 24.495 0.005 +ATOM 269 CA LYS A 140 35.904 -1.264 23.680 0.006 +ATOM 270 CB LYS A 140 36.204 -2.458 25.876 0.005 +ATOM 271 CA PHE A 141 37.500 -0.945 20.249 0.052 +ATOM 272 CB PHE A 141 38.001 -0.372 18.071 0.005 +ATOM 273 CA GLU A 142 35.895 2.376 19.668 0.018 +ATOM 274 CB GLU A 142 33.965 2.838 19.937 0.011 +ATOM 275 CA GLU A 143 36.699 3.300 23.271 0.003 +ATOM 276 CB GLU A 143 36.198 2.690 25.441 0.004 +ATOM 277 CA LEU A 144 40.449 3.098 22.618 0.000 +ATOM 278 CB LEU A 144 41.765 1.774 22.214 0.001 +ATOM 279 CA VAL A 145 39.981 4.886 19.311 0.005 +ATOM 280 CB VAL A 145 39.854 4.421 17.992 0.003 +ATOM 281 CA GLN A 146 38.497 8.021 20.859 0.003 +ATOM 282 CB GLN A 146 36.754 9.103 21.768 0.004 +ATOM 283 CA THR A 147 40.852 7.979 23.826 0.025 +ATOM 284 CB THR A 147 41.535 7.031 24.678 0.001 +ATOM 285 CA ARG A 148 43.975 7.815 21.767 0.030 +ATOM 286 CB ARG A 148 44.346 6.211 19.450 0.002 +ATOM 287 CA ASN A 149 42.450 10.035 19.050 0.006 +ATOM 288 CB ASN A 149 41.819 9.475 17.640 0.003 +ATOM 289 CA GLN A 150 42.165 12.774 21.644 0.004 +ATOM 290 CB GLN A 150 40.407 12.289 23.000 0.001 +ATOM 291 CA GLY A 151 45.849 12.244 22.538 0.001 +ATOM 292 CA ASP A 152 46.876 12.688 18.920 0.000 +ATOM 293 CB ASP A 152 47.051 12.250 17.257 0.001 +ATOM 294 CA HIS A 153 45.167 16.041 19.155 0.001 +ATOM 295 CB HIS A 153 43.905 17.693 19.632 0.002 +ATOM 296 CA LEU A 154 47.067 16.618 22.379 0.001 +ATOM 297 CB LEU A 154 46.825 16.304 24.308 0.004 +ATOM 298 CA LEU A 155 50.314 15.545 20.770 0.002 +ATOM 299 CB LEU A 155 51.603 14.205 20.287 0.000 +ATOM 300 CA HIS A 156 49.720 17.660 17.680 0.008 +ATOM 301 CB HIS A 156 49.279 17.885 15.601 0.003 +ATOM 302 CA SER A 157 48.380 20.641 19.621 0.006 +ATOM 303 CB SER A 157 47.259 20.720 19.854 0.004 +ATOM 304 CA THR A 158 51.116 20.512 22.209 0.008 +ATOM 305 CB THR A 158 51.530 20.856 23.442 0.003 +ATOM 306 CA ARG A 159 53.918 19.850 19.719 0.034 +ATOM 307 CB ARG A 159 55.046 16.998 19.192 0.005 +ATOM 308 CA LYS A 160 53.445 23.097 17.827 0.017 +ATOM 309 CB LYS A 160 51.421 23.674 17.334 0.010 +ATOM 310 CA GLN A 161 52.094 24.921 20.936 0.007 +ATOM 311 CB GLN A 161 50.065 24.690 21.829 0.002 +ATOM 312 CA VAL A 162 55.421 24.880 22.737 0.068 +ATOM 313 CB VAL A 162 56.210 23.712 22.981 0.005 +ATOM 314 CA GLU A 163 57.127 25.707 19.526 0.086 +ATOM 315 CB GLU A 163 57.065 25.648 17.478 0.011 +ATOM 316 CA GLU A 164 55.273 28.956 19.335 0.045 +ATOM 317 CB GLU A 164 53.283 29.348 18.848 0.013 +ATOM 318 CA ALA A 165 55.897 29.673 23.021 0.010 +ATOM 319 CB ALA A 165 55.686 29.249 23.579 0.003 +ATOM 320 CA GLY A 166 59.596 29.497 22.084 0.001 +ATOM 321 CA ASP A 167 61.475 31.736 24.516 0.002 +ATOM 322 CB ASP A 167 62.890 32.256 23.737 0.007 +ATOM 323 CA LYS A 168 58.202 32.341 26.319 0.001 +ATOM 324 CB LYS A 168 56.359 33.653 25.057 0.004 +ATOM 325 CA LEU A 169 58.311 28.858 27.820 0.004 +ATOM 326 CB LEU A 169 57.710 27.088 27.361 0.000 +ATOM 327 CA PRO A 170 60.397 28.059 30.936 0.004 +ATOM 328 CB PRO A 170 59.359 28.634 31.556 0.001 +ATOM 329 CA ALA A 171 63.215 25.573 30.389 0.008 +ATOM 330 CB ALA A 171 63.932 25.689 30.534 0.011 +ATOM 331 CA ASP A 172 62.006 23.546 33.374 0.002 +ATOM 332 CB ASP A 172 62.664 24.106 34.871 0.001 +ATOM 333 CA ASP A 173 58.535 23.509 31.813 0.001 +ATOM 334 CB ASP A 173 57.736 24.796 32.609 0.001 +ATOM 335 CA LYS A 174 59.973 22.759 28.389 0.002 +ATOM 336 CB LYS A 174 60.966 23.128 26.061 0.002 +ATOM 337 CA THR A 175 61.869 19.667 29.587 0.001 +ATOM 338 CB THR A 175 63.034 19.731 30.339 0.001 +ATOM 339 CA ALA A 176 58.921 18.083 31.354 0.003 +ATOM 340 CB ALA A 176 58.603 18.357 31.951 0.003 +ATOM 341 CA ILE A 177 56.691 18.585 28.335 0.002 +ATOM 342 CB ILE A 177 56.143 19.988 29.158 0.003 +ATOM 343 CA GLU A 178 59.263 17.250 25.892 0.005 +ATOM 344 CB GLU A 178 60.187 18.741 24.417 0.005 +ATOM 345 CA SER A 179 59.612 14.068 27.973 0.002 +ATOM 346 CB SER A 179 60.333 14.244 28.858 0.003 +ATOM 347 CA ALA A 180 55.822 13.876 28.333 0.000 +ATOM 348 CB ALA A 180 55.428 14.326 28.767 0.023 +ATOM 349 CA LEU A 181 55.300 14.366 24.587 0.002 +ATOM 350 CB LEU A 181 54.887 16.127 23.896 0.002 +ATOM 351 CA THR A 182 57.792 11.608 23.844 0.002 +ATOM 352 CB THR A 182 59.176 11.564 23.827 0.005 +ATOM 353 CA ALA A 183 56.012 9.288 26.247 0.002 +ATOM 354 CB ALA A 183 55.957 9.399 26.962 0.004 +ATOM 355 CA LEU A 184 52.659 10.148 24.690 0.001 +ATOM 356 CB LEU A 184 51.083 11.266 24.546 0.001 +ATOM 357 CA GLU A 185 54.092 9.415 21.253 0.002 +ATOM 358 CB GLU A 185 55.261 10.134 19.444 0.003 +ATOM 359 CA THR A 186 55.229 6.017 22.447 0.008 +ATOM 360 CB THR A 186 56.399 5.705 23.098 0.010 +ATOM 361 CA ALA A 187 51.885 5.514 24.176 0.010 +ATOM 362 CB ALA A 187 51.629 5.918 24.742 0.004 +ATOM 363 CA LEU A 188 50.109 6.318 20.957 0.007 +ATOM 364 CB LEU A 188 49.432 8.141 20.814 0.003 +ATOM 365 CA LYS A 189 51.983 3.542 19.176 0.001 +ATOM 366 CB LYS A 189 54.112 4.467 18.113 0.002 +ATOM 367 CA GLY A 190 50.305 0.814 21.181 0.002 +ATOM 368 CA GLU A 191 46.979 -0.630 22.335 0.004 +ATOM 369 CB GLU A 191 46.478 -1.474 20.338 0.001 +ATOM 370 CA ASP A 192 46.770 0.168 26.053 0.007 +ATOM 371 CB ASP A 192 47.487 -0.033 27.590 0.001 +ATOM 372 CA LYS A 193 44.081 2.835 26.576 0.005 +ATOM 373 CB LYS A 193 41.580 3.269 27.160 0.003 +ATOM 374 CA ALA A 194 45.101 3.276 30.193 0.004 +ATOM 375 CB ALA A 194 45.094 2.740 30.710 0.007 +ATOM 376 CA ALA A 195 48.688 3.862 29.135 0.002 +ATOM 377 CB ALA A 195 49.109 3.407 28.761 0.016 +ATOM 378 CA ILE A 196 47.529 6.471 26.647 0.006 +ATOM 379 CB ILE A 196 47.003 5.824 25.089 0.002 +ATOM 380 CA GLU A 197 45.327 8.000 29.311 0.004 +ATOM 381 CB GLU A 197 43.245 7.034 29.684 0.005 +ATOM 382 CA ALA A 198 48.055 7.620 31.933 0.007 +ATOM 383 CB ALA A 198 48.563 7.106 32.076 0.020 +ATOM 384 CA LYS A 199 50.514 9.648 29.880 0.010 +ATOM 385 CB LYS A 199 52.275 8.227 28.888 0.008 +ATOM 386 CA MET A 200 47.912 12.093 28.653 0.002 +ATOM 387 CB MET A 200 46.253 11.717 27.290 0.014 +ATOM 388 CA GLN A 201 47.382 13.076 32.246 0.009 +ATOM 389 CB GLN A 201 46.832 11.949 34.127 0.001 +ATOM 390 CA GLU A 202 51.149 13.290 32.609 0.002 +ATOM 391 CB GLU A 202 53.296 12.587 32.450 0.000 +ATOM 392 CA LEU A 203 51.091 15.871 29.827 0.005 +ATOM 393 CB LEU A 203 51.025 15.658 27.914 0.000 +ATOM 394 CA ALA A 204 48.195 17.560 31.625 0.001 +ATOM 395 CB ALA A 204 47.529 17.279 31.706 0.004 +ATOM 396 CA GLN A 205 50.183 17.474 34.860 0.001 +ATOM 397 CB GLN A 205 49.545 15.677 36.089 0.001 +ATOM 398 CA VAL A 206 53.024 19.482 33.342 0.006 +ATOM 399 CB VAL A 206 53.868 18.425 33.030 0.013 +ATOM 400 CA SER A 207 51.614 21.817 30.705 0.014 +ATOM 401 CB SER A 207 51.465 21.130 29.823 0.008 +ATOM 402 CA GLN A 208 50.127 24.339 33.113 0.004 +ATOM 403 CB GLN A 208 49.215 24.626 35.174 0.001 +ATOM 404 CA LYS A 209 52.495 27.145 32.138 0.002 +ATOM 405 CB LYS A 209 53.895 29.261 32.238 0.008 +ATOM 406 CA LEU A 210 52.286 26.406 28.416 0.000 +ATOM 407 CB LEU A 210 52.215 25.637 26.655 0.007 +ATOM 408 CA MET A 211 48.491 26.494 28.505 0.006 +ATOM 409 CB MET A 211 47.915 24.521 28.097 0.001 +ATOM 410 CA GLU A 212 48.754 29.905 30.126 0.003 +ATOM 411 CB GLU A 212 50.120 31.248 31.465 0.002 +ATOM 412 CA ILE A 213 51.063 31.036 27.340 0.004 +ATOM 413 CB ILE A 213 52.823 31.051 27.694 0.006 +ATOM 414 CA ALA A 214 49.068 29.237 24.639 0.005 +ATOM 415 CB ALA A 214 48.951 28.473 24.561 0.014 +ATOM 416 CA GLN A 215 45.927 30.819 26.019 0.002 +ATOM 417 CB GLN A 215 44.508 31.833 27.411 0.004 +TER +ATOM 418 CA ASN B 1 35.819 16.813 12.872 0.001 +ATOM 419 CB ASN B 1 35.775 18.322 13.572 0.001 +ATOM 420 CA ARG B 2 36.643 13.252 11.858 0.005 +ATOM 421 CB ARG B 2 35.704 10.960 13.597 0.002 +ATOM 422 CA LEU B 3 39.974 12.723 10.156 0.015 +ATOM 423 CB LEU B 3 41.087 13.925 11.133 0.002 +ATOM 424 CA LEU B 4 40.267 9.676 7.907 0.011 +ATOM 425 CB LEU B 4 38.653 9.333 8.784 0.029 +ATOM 426 CA LEU B 5 43.712 8.835 6.573 0.001 +ATOM 427 CB LEU B 5 44.635 7.624 7.820 0.002 +ATOM 428 CA THR B 6 46.095 8.605 3.541 0.004 +ATOM 429 CB THR B 6 47.090 9.542 3.092 0.002 +ATOM 430 CA GLY B 7 47.191 5.465 1.646 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.00 ENERGY -3.50300E+01 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLY 94 SER 99 0 +SHEET 2 B7 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.590 0.702 -0.288 0.006 +ATOM 3 CA LEU A 2 3.615 -3.776 0.000 0.001 +ATOM 4 CB LEU A 2 2.901 -5.327 -1.038 0.001 +ATOM 5 CA LEU A 3 7.379 -3.810 0.353 0.001 +ATOM 6 CB LEU A 3 7.922 -4.545 -1.086 0.000 +ATOM 7 CA LEU A 4 10.094 -1.162 0.345 0.003 +ATOM 8 CB LEU A 4 9.747 0.012 1.915 0.005 +ATOM 9 CA ASP A 5 13.548 -1.279 -1.233 0.003 +ATOM 10 CB ASP A 5 13.413 -0.904 -2.897 0.004 +ATOM 11 CA VAL A 6 15.983 -0.923 1.668 0.001 +ATOM 12 CB VAL A 6 15.172 -1.382 2.697 0.005 +ATOM 13 CA THR A 7 19.710 -1.098 2.451 0.002 +ATOM 14 CB THR A 7 20.445 0.040 2.771 0.001 +ATOM 15 CA PRO A 8 20.199 -4.171 4.629 0.005 +ATOM 16 CB PRO A 8 20.696 -4.677 3.452 0.000 +ATOM 17 CA LEU A 9 23.563 -3.063 6.030 0.002 +ATOM 18 CB LEU A 9 24.542 -4.719 6.342 0.001 +ATOM 19 CA SER A 10 25.213 0.181 6.967 0.009 +ATOM 20 CB SER A 10 25.236 0.374 8.068 0.010 +ATOM 21 CA LEU A 11 27.149 2.018 4.260 0.003 +ATOM 22 CB LEU A 11 26.299 1.492 2.621 0.004 +ATOM 23 CA GLY A 12 30.591 3.252 5.267 0.001 +ATOM 24 CA ILE A 13 34.015 5.061 5.341 0.003 +ATOM 25 CB ILE A 13 33.414 6.424 6.308 0.004 +ATOM 26 CA GLU A 14 37.243 4.616 7.428 0.002 +ATOM 27 CB GLU A 14 39.047 3.121 7.495 0.003 +ATOM 28 CA THR A 15 38.844 5.940 10.502 0.012 +ATOM 29 CB THR A 15 38.531 6.213 11.716 0.002 +ATOM 30 CA MET A 16 42.287 7.179 11.704 0.003 +ATOM 31 CB MET A 16 42.765 9.126 12.542 0.006 +ATOM 32 CA GLY A 17 42.915 4.024 13.783 0.003 +ATOM 33 CA GLY A 18 40.385 1.868 12.025 0.001 +ATOM 34 CA VAL A 19 36.678 2.507 12.739 0.002 +ATOM 35 CB VAL A 19 36.042 3.335 13.695 0.003 +ATOM 36 CA MET A 20 34.052 2.757 9.930 0.001 +ATOM 37 CB MET A 20 32.179 1.788 9.180 0.003 +ATOM 38 CA THR A 21 31.852 5.704 10.710 0.001 +ATOM 39 CB THR A 21 30.815 6.310 11.237 0.005 +ATOM 40 CA THR A 22 28.629 5.237 8.674 0.000 +ATOM 41 CB THR A 22 27.634 4.618 9.409 0.006 +ATOM 42 CA LEU A 23 27.163 7.607 6.089 0.002 +ATOM 43 CB LEU A 23 28.634 8.593 5.331 0.002 +ATOM 44 CA ILE A 24 24.252 5.278 5.404 0.002 +ATOM 45 CB ILE A 24 23.673 5.593 3.760 0.003 +ATOM 46 CA ALA A 25 22.346 3.468 8.183 0.002 +ATOM 47 CB ALA A 25 21.978 3.919 8.649 0.002 +ATOM 48 CA LYS A 26 20.676 0.088 8.638 0.002 +ATOM 49 CB LYS A 26 20.555 -2.021 10.126 0.002 +ATOM 50 CA ASN A 27 17.357 -0.514 6.847 0.001 +ATOM 51 CB ASN A 27 17.031 -1.746 7.991 0.002 +ATOM 52 CA THR A 28 17.422 2.906 5.230 0.001 +ATOM 53 CB THR A 28 18.390 3.889 5.456 0.002 +ATOM 54 CA THR A 29 15.041 3.121 2.312 0.001 +ATOM 55 CB THR A 29 13.734 3.469 2.566 0.003 +ATOM 56 CA ILE A 30 16.525 3.688 -1.197 0.000 +ATOM 57 CB ILE A 30 17.585 2.383 -1.749 0.008 +ATOM 58 CA PRO A 31 16.669 6.965 -3.001 0.003 +ATOM 59 CB PRO A 31 15.704 6.732 -3.873 0.005 +ATOM 60 CA THR A 32 19.201 8.292 -0.490 0.002 +ATOM 61 CB THR A 32 19.296 7.473 0.599 0.006 +ATOM 62 CA LYS A 33 21.720 11.104 -0.571 0.004 +ATOM 63 CB LYS A 33 22.560 12.900 -2.217 0.002 +ATOM 64 CA HIS A 34 23.659 11.351 2.709 0.001 +ATOM 65 CB HIS A 34 22.245 10.311 3.949 0.003 +ATOM 66 CA SER A 35 26.590 13.633 3.613 0.004 +ATOM 67 CB SER A 35 26.607 14.232 2.674 0.004 +ATOM 68 CA GLN A 36 29.624 14.125 5.848 0.001 +ATOM 69 CB GLN A 36 29.895 13.105 7.903 0.006 +ATOM 70 CA VAL A 37 32.495 16.442 6.706 0.003 +ATOM 71 CB VAL A 37 32.761 17.731 6.450 0.002 +ATOM 72 CA PHE A 38 35.769 14.783 7.667 0.000 +ATOM 73 CB PHE A 38 34.727 12.926 6.636 0.004 +ATOM 74 CA SER A 39 39.330 16.041 7.315 0.001 +ATOM 75 CB SER A 39 39.718 17.079 7.247 0.007 +ATOM 76 CA THR A 40 42.935 14.990 6.590 0.004 +ATOM 77 CB THR A 40 43.885 15.888 6.054 0.007 +ATOM 78 CA ALA A 41 44.850 13.593 9.561 0.002 +ATOM 79 CB ALA A 41 44.704 12.921 9.440 0.005 +ATOM 80 CA GLU A 42 48.236 15.154 9.102 0.002 +ATOM 81 CB GLU A 42 49.440 13.874 8.269 0.004 +ATOM 82 CA ASP A 43 50.227 18.277 8.270 0.008 +ATOM 83 CB ASP A 43 50.404 19.000 9.856 0.002 +ATOM 84 CA ASN A 44 50.645 18.538 4.532 0.002 +ATOM 85 CB ASN A 44 51.967 19.205 3.762 0.001 +ATOM 86 CA GLN A 45 48.614 15.354 3.922 0.001 +ATOM 87 CB GLN A 45 47.402 13.572 4.692 0.003 +ATOM 88 CA SER A 46 48.851 15.740 0.164 0.001 +ATOM 89 CB SER A 46 49.400 15.720 -0.794 0.002 +ATOM 90 CA ALA A 47 46.147 13.383 -1.055 0.003 +ATOM 91 CB ALA A 47 46.306 13.535 -1.770 0.020 +ATOM 92 CA VAL A 48 45.352 9.689 -1.052 0.004 +ATOM 93 CB VAL A 48 44.572 10.291 0.064 0.002 +ATOM 94 CA SER A 49 42.484 7.851 0.587 0.001 +ATOM 95 CB SER A 49 42.957 6.873 1.056 0.004 +ATOM 96 CA ILE A 50 39.060 6.247 0.777 0.002 +ATOM 97 CB ILE A 50 38.002 7.501 0.211 0.001 +ATOM 98 CA HIS A 51 37.845 2.624 1.387 0.009 +ATOM 99 CB HIS A 51 38.460 0.892 2.674 0.002 +ATOM 100 CA VAL A 52 34.170 1.848 1.244 0.007 +ATOM 101 CB VAL A 52 33.211 2.415 0.517 0.005 +ATOM 102 CA LEU A 53 32.638 -0.604 3.737 0.001 +ATOM 103 CB LEU A 53 34.044 -1.096 4.970 0.000 +ATOM 104 CA GLN A 54 29.188 -2.190 3.890 0.002 +ATOM 105 CB GLN A 54 27.751 -3.718 2.920 0.006 +ATOM 106 CA GLY A 55 28.418 -2.615 7.537 0.002 +ATOM 107 CA GLU A 56 27.772 -3.275 11.204 0.001 +ATOM 108 CB GLU A 56 25.559 -2.916 11.128 0.005 +ATOM 109 CA ARG A 57 31.260 -3.607 12.679 0.002 +ATOM 110 CB ARG A 57 32.066 -6.258 13.920 0.002 +ATOM 111 CA LYS A 58 33.018 -0.629 14.236 0.001 +ATOM 112 CB LYS A 58 31.180 -0.354 15.891 0.003 +ATOM 113 CA ARG A 59 36.446 -2.104 13.465 0.001 +ATOM 114 CB ARG A 59 38.597 -3.704 15.002 0.002 +ATOM 115 CA ALA A 60 36.619 -1.282 9.726 0.010 +ATOM 116 CB ALA A 60 37.014 -0.676 9.450 0.009 +ATOM 117 CA ALA A 61 38.532 -4.474 9.046 0.003 +ATOM 118 CB ALA A 61 39.174 -4.421 9.407 0.001 +ATOM 119 CA ASP A 62 35.507 -6.418 10.284 0.004 +ATOM 120 CB ASP A 62 35.999 -6.625 11.916 0.002 +ATOM 121 CA ASN A 63 33.172 -4.995 7.619 0.002 +ATOM 122 CB ASN A 63 32.618 -3.711 8.585 0.002 +ATOM 123 CA LYS A 64 33.025 -5.885 3.901 0.006 +ATOM 124 CB LYS A 64 32.278 -7.025 1.768 0.007 +ATOM 125 CA SER A 65 35.229 -3.513 1.920 0.006 +ATOM 126 CB SER A 65 36.299 -3.542 1.516 0.003 +ATOM 127 CA LEU A 66 33.286 -2.621 -1.214 0.006 +ATOM 128 CB LEU A 66 31.439 -2.604 -0.645 0.000 +ATOM 129 CA GLY A 67 36.165 -0.719 -2.813 0.002 +ATOM 130 CA GLN A 68 38.895 1.897 -2.773 0.004 +ATOM 131 CB GLN A 68 40.673 1.871 -1.381 0.002 +ATOM 132 CA PHE A 69 39.362 5.559 -3.598 0.002 +ATOM 133 CB PHE A 69 37.665 6.951 -4.349 0.001 +ATOM 134 CA ASN A 70 41.845 8.415 -4.085 0.003 +ATOM 135 CB ASN A 70 43.205 7.556 -3.602 0.000 +ATOM 136 CA LEU A 71 41.148 12.104 -4.533 0.008 +ATOM 137 CB LEU A 71 40.305 13.756 -3.905 0.004 +ATOM 138 CA ASP A 72 44.479 14.007 -4.763 0.009 +ATOM 139 CB ASP A 72 45.425 13.517 -6.150 0.002 +ATOM 140 CA GLY A 73 46.004 17.521 -4.896 0.003 +ATOM 141 CA ILE A 74 45.241 18.970 -1.506 0.001 +ATOM 142 CB ILE A 74 46.063 18.593 0.000 0.001 +ATOM 143 CA ASN A 75 46.894 22.402 -0.981 0.001 +ATOM 144 CB ASN A 75 46.238 23.102 -2.403 0.005 +ATOM 145 CA PRO A 76 49.254 22.393 1.964 0.002 +ATOM 146 CB PRO A 76 50.005 22.954 1.014 0.003 +ATOM 147 CA ALA A 77 47.332 22.933 5.173 0.001 +ATOM 148 CB ALA A 77 46.604 22.910 5.053 0.007 +ATOM 149 CA PRO A 78 47.453 22.103 8.885 0.000 +ATOM 150 CB PRO A 78 47.225 23.357 8.969 0.003 +ATOM 151 CA ARG A 79 45.797 19.002 10.227 0.002 +ATOM 152 CB ARG A 79 45.704 17.107 12.659 0.000 +ATOM 153 CA GLY A 80 42.001 18.965 10.367 0.001 +ATOM 154 CA MET A 81 41.527 22.052 8.229 0.005 +ATOM 155 CB MET A 81 42.429 23.895 8.846 0.003 +ATOM 156 CA PRO A 82 40.697 20.761 4.672 0.005 +ATOM 157 CB PRO A 82 41.985 20.491 4.617 0.002 +ATOM 158 CA GLN A 83 37.093 19.853 4.497 0.002 +ATOM 159 CB GLN A 83 36.346 21.987 4.251 0.001 +ATOM 160 CA ILE A 84 36.578 17.695 1.382 0.001 +ATOM 161 CB ILE A 84 37.789 16.446 1.175 0.006 +ATOM 162 CA GLU A 85 32.914 16.792 0.781 0.002 +ATOM 163 CB GLU A 85 30.853 17.693 0.385 0.002 +ATOM 164 CA VAL A 86 30.961 13.593 0.866 0.002 +ATOM 165 CB VAL A 86 31.502 12.407 0.338 0.004 +ATOM 166 CA THR A 87 27.823 12.055 -0.580 0.001 +ATOM 167 CB THR A 87 27.271 12.978 -1.298 0.003 +ATOM 168 CA PHE A 88 26.843 8.411 -0.330 0.002 +ATOM 169 CB PHE A 88 28.409 7.007 0.782 0.003 +ATOM 170 CA ASP A 89 24.252 8.346 -3.102 0.000 +ATOM 171 CB ASP A 89 23.586 9.283 -4.298 0.002 +ATOM 172 CA ILE A 90 22.027 5.299 -3.739 0.000 +ATOM 173 CB ILE A 90 22.205 4.065 -2.511 0.001 +ATOM 174 CA ASP A 91 19.725 5.796 -6.715 0.003 +ATOM 175 CB ASP A 91 20.513 5.224 -8.188 0.003 +ATOM 176 CA ALA A 92 16.506 3.986 -7.614 0.004 +ATOM 177 CB ALA A 92 16.002 4.240 -8.103 0.006 +ATOM 178 CA ASP A 93 18.347 1.293 -9.547 0.006 +ATOM 179 CB ASP A 93 18.434 1.779 -11.223 0.001 +ATOM 180 CA GLY A 94 20.236 0.354 -6.367 0.006 +ATOM 181 CA ILE A 95 23.402 2.109 -7.481 0.003 +ATOM 182 CB ILE A 95 23.695 1.914 -9.220 0.002 +ATOM 183 CA LEU A 96 25.878 3.318 -4.857 0.002 +ATOM 184 CB LEU A 96 26.781 3.320 -3.129 0.009 +ATOM 185 CA HIS A 97 27.720 6.457 -6.050 0.002 +ATOM 186 CB HIS A 97 26.462 6.645 -7.846 0.008 +ATOM 187 CA VAL A 98 30.514 7.927 -3.991 0.002 +ATOM 188 CB VAL A 98 31.249 7.404 -2.954 0.001 +ATOM 189 CA SER A 99 32.138 11.359 -4.352 0.001 +ATOM 190 CB SER A 99 31.659 12.079 -5.063 0.002 +ATOM 191 CA ALA A 100 34.939 13.789 -3.411 0.002 +ATOM 192 CB ALA A 100 35.474 13.982 -3.841 0.012 +ATOM 193 CA LYS A 101 35.306 17.518 -2.953 0.002 +ATOM 194 CB LYS A 101 33.279 18.476 -4.156 0.004 +ATOM 195 CA ASP A 102 36.139 21.224 -3.377 0.003 +ATOM 196 CB ASP A 102 36.822 22.763 -3.735 0.001 +ATOM 197 CA LYS A 103 35.593 23.633 -0.534 0.006 +ATOM 198 CB LYS A 103 33.817 22.245 0.539 0.002 +ATOM 199 CA ASN A 104 39.095 24.523 -1.681 0.008 +ATOM 200 CB ASN A 104 40.834 24.923 -1.547 0.004 +ATOM 201 CA SER A 105 40.476 23.216 -4.998 0.001 +ATOM 202 CB SER A 105 41.150 22.637 -5.609 0.008 +ATOM 203 CA GLY A 106 37.644 22.003 -7.176 0.002 +ATOM 204 CA LYS A 107 38.724 18.344 -7.202 0.001 +ATOM 205 CB LYS A 107 41.200 18.607 -7.845 0.002 +ATOM 206 CA GLU A 108 36.172 15.574 -7.697 0.005 +ATOM 207 CB GLU A 108 33.955 15.130 -7.528 0.001 +ATOM 208 CA GLN A 109 36.701 11.838 -7.419 0.004 +ATOM 209 CB GLN A 109 38.610 11.334 -8.337 0.004 +ATOM 210 CA LYS A 110 34.095 9.181 -8.242 0.001 +ATOM 211 CB LYS A 110 31.775 10.236 -8.844 0.004 +ATOM 212 CA ILE A 111 33.472 5.534 -7.317 0.001 +ATOM 213 CB ILE A 111 34.024 4.489 -5.975 0.001 +ATOM 214 CA THR A 112 30.333 3.781 -8.555 0.002 +ATOM 215 CB THR A 112 29.643 4.219 -9.683 0.013 +ATOM 216 CA ILE A 113 29.278 0.355 -7.261 0.001 +ATOM 217 CB ILE A 113 29.948 0.393 -5.625 0.004 +ATOM 218 CA LYS A 114 26.695 -2.015 -8.678 0.000 +ATOM 219 CB LYS A 114 27.830 -3.823 -10.142 0.003 +ATOM 220 CA ALA A 115 23.664 -2.934 -6.555 0.007 +ATOM 221 CB ALA A 115 23.063 -2.671 -6.935 0.008 +ATOM 222 CA SER A 116 24.661 -6.570 -6.655 0.001 +ATOM 223 CB SER A 116 25.066 -6.977 -7.650 0.004 +ATOM 224 CA SER A 117 27.962 -5.829 -4.967 0.003 +ATOM 225 CB SER A 117 28.675 -5.141 -5.556 0.002 +ATOM 226 CA GLY A 118 28.344 -6.117 -1.200 0.004 +ATOM 227 CA LEU A 119 27.511 -9.081 1.066 0.007 +ATOM 228 CB LEU A 119 28.291 -8.925 2.846 0.004 +ATOM 229 CA ASN A 120 24.973 -11.760 0.128 0.009 +ATOM 230 CB ASN A 120 25.422 -13.447 0.227 0.002 +ATOM 231 CA GLU A 121 21.832 -12.165 2.155 0.003 +ATOM 232 CB GLU A 121 20.236 -12.995 1.433 0.002 +ATOM 233 CA ASP A 122 23.403 -14.914 4.236 0.001 +ATOM 234 CB ASP A 122 22.876 -16.529 3.819 0.002 +ATOM 235 CA GLU A 123 26.615 -12.934 4.890 0.003 +ATOM 236 CB GLU A 123 27.818 -13.195 2.911 0.002 +ATOM 237 CA ILE A 124 24.405 -9.928 5.665 0.003 +ATOM 238 CB ILE A 124 23.070 -9.491 4.585 0.002 +ATOM 239 CA GLN A 125 22.682 -12.001 8.226 0.002 +ATOM 240 CB GLN A 125 21.521 -13.634 8.073 0.006 +ATOM 241 CA LYS A 126 26.156 -12.904 9.547 0.001 +ATOM 242 CB LYS A 126 28.564 -13.989 9.407 0.001 +ATOM 243 CA MET A 127 27.074 -9.205 9.587 0.002 +ATOM 244 CB MET A 127 29.031 -9.501 9.469 0.004 +ATOM 245 CA VAL A 128 24.201 -8.808 12.130 0.002 +ATOM 246 CB VAL A 128 22.819 -8.615 11.899 0.002 +ATOM 247 CA ARG A 129 24.933 -12.135 13.843 0.002 +ATOM 248 CB ARG A 129 24.140 -14.671 12.305 0.001 +ATOM 249 CA ASP A 130 28.528 -11.200 14.613 0.003 +ATOM 250 CB ASP A 130 29.531 -12.223 13.623 0.001 +ATOM 251 CA ALA A 131 27.913 -7.528 15.212 0.006 +ATOM 252 CB ALA A 131 27.579 -7.154 14.744 0.005 +ATOM 253 CA GLU A 132 25.756 -8.355 18.227 0.001 +ATOM 254 CB GLU A 132 23.944 -9.044 17.994 0.003 +ATOM 255 CA ALA A 133 28.253 -10.977 19.236 0.002 +ATOM 256 CB ALA A 133 28.304 -11.634 18.925 0.005 +ATOM 257 CA ASN A 134 31.087 -8.480 19.637 0.004 +ATOM 258 CB ASN A 134 31.821 -9.561 18.436 0.004 +ATOM 259 CA ALA A 135 28.928 -5.493 20.524 0.011 +ATOM 260 CB ALA A 135 28.221 -5.583 20.648 0.007 +ATOM 261 CA GLU A 136 30.876 -5.026 23.727 0.002 +ATOM 262 CB GLU A 136 31.180 -6.426 25.085 0.003 +ATOM 263 CA ALA A 137 34.097 -5.548 21.790 0.001 +ATOM 264 CB ALA A 137 34.278 -6.148 21.456 0.011 +ATOM 265 CA ASP A 138 33.160 -2.842 19.321 0.007 +ATOM 266 CB ASP A 138 32.551 -3.785 18.061 0.004 +ATOM 267 CA ARG A 139 32.395 -0.782 22.381 0.002 +ATOM 268 CB ARG A 139 30.446 0.350 24.493 0.001 +ATOM 269 CA LYS A 140 35.913 -1.336 23.678 0.003 +ATOM 270 CB LYS A 140 36.218 -2.534 25.863 0.003 +ATOM 271 CA PHE A 141 37.504 -1.000 20.256 0.001 +ATOM 272 CB PHE A 141 38.008 -0.423 18.073 0.001 +ATOM 273 CA GLU A 142 35.881 2.315 19.674 0.005 +ATOM 274 CB GLU A 142 33.984 2.780 19.943 0.001 +ATOM 275 CA GLU A 143 36.720 3.237 23.277 0.004 +ATOM 276 CB GLU A 143 36.210 2.615 25.454 0.000 +ATOM 277 CA LEU A 144 40.456 3.032 22.625 0.003 +ATOM 278 CB LEU A 144 41.779 1.710 22.217 0.000 +ATOM 279 CA VAL A 145 39.995 4.831 19.329 0.002 +ATOM 280 CB VAL A 145 39.865 4.375 18.007 0.005 +ATOM 281 CA GLN A 146 38.513 7.955 20.888 0.003 +ATOM 282 CB GLN A 146 36.766 9.042 21.801 0.003 +ATOM 283 CA THR A 147 40.865 7.925 23.850 0.005 +ATOM 284 CB THR A 147 41.546 6.962 24.697 0.002 +ATOM 285 CA ARG A 148 43.987 7.728 21.766 0.004 +ATOM 286 CB ARG A 148 44.359 6.155 19.471 0.004 +ATOM 287 CA ASN A 149 42.455 9.986 19.084 0.006 +ATOM 288 CB ASN A 149 41.834 9.428 17.669 0.005 +ATOM 289 CA GLN A 150 42.187 12.720 21.681 0.002 +ATOM 290 CB GLN A 150 40.418 12.224 23.038 0.001 +ATOM 291 CA GLY A 151 45.863 12.175 22.576 0.006 +ATOM 292 CA ASP A 152 46.891 12.637 18.958 0.003 +ATOM 293 CB ASP A 152 47.066 12.203 17.293 0.001 +ATOM 294 CA HIS A 153 45.179 15.988 19.200 0.000 +ATOM 295 CB HIS A 153 43.918 17.638 19.688 0.000 +ATOM 296 CA LEU A 154 47.082 16.559 22.431 0.001 +ATOM 297 CB LEU A 154 46.839 16.233 24.350 0.001 +ATOM 298 CA LEU A 155 50.328 15.481 20.816 0.002 +ATOM 299 CB LEU A 155 51.616 14.147 20.329 0.006 +ATOM 300 CA HIS A 156 49.726 17.611 17.738 0.003 +ATOM 301 CB HIS A 156 49.286 17.840 15.653 0.002 +ATOM 302 CA SER A 157 48.384 20.581 19.685 0.009 +ATOM 303 CB SER A 157 47.276 20.660 19.915 0.002 +ATOM 304 CA THR A 158 51.126 20.454 22.273 0.004 +ATOM 305 CB THR A 158 51.540 20.787 23.501 0.003 +ATOM 306 CA ARG A 159 53.934 19.796 19.786 0.005 +ATOM 307 CB ARG A 159 55.056 16.937 19.244 0.001 +ATOM 308 CA LYS A 160 53.431 23.047 17.885 0.003 +ATOM 309 CB LYS A 160 51.438 23.624 17.401 0.003 +ATOM 310 CA GLN A 161 52.118 24.863 21.017 0.004 +ATOM 311 CB GLN A 161 50.075 24.626 21.904 0.004 +ATOM 312 CA VAL A 162 55.431 24.820 22.794 0.004 +ATOM 313 CB VAL A 162 56.227 23.645 23.054 0.018 +ATOM 314 CA GLU A 163 57.134 25.643 19.574 0.002 +ATOM 315 CB GLU A 163 57.080 25.603 17.559 0.003 +ATOM 316 CA GLU A 164 55.247 28.897 19.428 0.001 +ATOM 317 CB GLU A 164 53.303 29.294 18.938 0.002 +ATOM 318 CA ALA A 165 55.917 29.590 23.107 0.003 +ATOM 319 CB ALA A 165 55.700 29.177 23.663 0.001 +ATOM 320 CA GLY A 166 59.608 29.432 22.166 0.001 +ATOM 321 CA ASP A 167 61.486 31.671 24.607 0.004 +ATOM 322 CB ASP A 167 62.904 32.196 23.827 0.002 +ATOM 323 CA LYS A 168 58.222 32.260 26.418 0.002 +ATOM 324 CB LYS A 168 56.375 33.578 25.159 0.000 +ATOM 325 CA LEU A 169 58.320 28.783 27.903 0.003 +ATOM 326 CB LEU A 169 57.721 27.010 27.442 0.002 +ATOM 327 CA PRO A 170 60.405 27.972 31.013 0.000 +ATOM 328 CB PRO A 170 59.368 28.543 31.640 0.003 +ATOM 329 CA ALA A 171 63.226 25.478 30.458 0.001 +ATOM 330 CB ALA A 171 63.947 25.602 30.600 0.026 +ATOM 331 CA ASP A 172 62.018 23.447 33.437 0.002 +ATOM 332 CB ASP A 172 62.679 24.006 34.940 0.005 +ATOM 333 CA ASP A 173 58.548 23.416 31.883 0.002 +ATOM 334 CB ASP A 173 57.747 24.699 32.681 0.005 +ATOM 335 CA LYS A 174 59.982 22.673 28.456 0.001 +ATOM 336 CB LYS A 174 60.975 23.054 26.130 0.003 +ATOM 337 CA THR A 175 61.888 19.582 29.648 0.002 +ATOM 338 CB THR A 175 63.046 19.641 30.398 0.013 +ATOM 339 CA ALA A 176 58.933 17.994 31.403 0.012 +ATOM 340 CB ALA A 176 58.616 18.263 32.001 0.009 +ATOM 341 CA ILE A 177 56.708 18.510 28.390 0.008 +ATOM 342 CB ILE A 177 56.154 19.909 29.212 0.005 +ATOM 343 CA GLU A 178 59.272 17.165 25.948 0.001 +ATOM 344 CB GLU A 178 60.200 18.664 24.473 0.004 +ATOM 345 CA SER A 179 59.624 13.987 28.007 0.010 +ATOM 346 CB SER A 179 60.350 14.164 28.899 0.005 +ATOM 347 CA ALA A 180 55.838 13.792 28.372 0.004 +ATOM 348 CB ALA A 180 55.437 14.254 28.798 0.011 +ATOM 349 CA LEU A 181 55.311 14.297 24.630 0.004 +ATOM 350 CB LEU A 181 54.900 16.063 23.941 0.003 +ATOM 351 CA THR A 182 57.801 11.545 23.878 0.005 +ATOM 352 CB THR A 182 59.192 11.497 23.867 0.006 +ATOM 353 CA ALA A 183 56.023 9.211 26.281 0.005 +ATOM 354 CB ALA A 183 55.965 9.326 26.990 0.022 +ATOM 355 CA LEU A 184 52.680 10.080 24.718 0.001 +ATOM 356 CB LEU A 184 51.097 11.197 24.581 0.006 +ATOM 357 CA GLU A 185 54.101 9.353 21.283 0.006 +ATOM 358 CB GLU A 185 55.275 10.074 19.476 0.003 +ATOM 359 CA THR A 186 55.248 5.956 22.469 0.002 +ATOM 360 CB THR A 186 56.420 5.642 23.118 0.001 +ATOM 361 CA ALA A 187 51.902 5.453 24.198 0.006 +ATOM 362 CB ALA A 187 51.637 5.852 24.761 0.003 +ATOM 363 CA LEU A 188 50.120 6.270 20.968 0.001 +ATOM 364 CB LEU A 188 49.443 8.086 20.835 0.006 +ATOM 365 CA LYS A 189 51.997 3.494 19.190 0.002 +ATOM 366 CB LYS A 189 54.126 4.416 18.123 0.001 +ATOM 367 CA GLY A 190 50.317 0.751 21.183 0.001 +ATOM 368 CA GLU A 191 47.000 -0.694 22.333 0.003 +ATOM 369 CB GLU A 191 46.492 -1.530 20.335 0.002 +ATOM 370 CA ASP A 192 46.783 0.092 26.049 0.002 +ATOM 371 CB ASP A 192 47.499 -0.109 27.592 0.011 +ATOM 372 CA LYS A 193 44.105 2.767 26.586 0.005 +ATOM 373 CB LYS A 193 41.593 3.196 27.172 0.002 +ATOM 374 CA ALA A 194 45.106 3.194 30.205 0.007 +ATOM 375 CB ALA A 194 45.108 2.657 30.712 0.010 +ATOM 376 CA ALA A 195 48.701 3.785 29.145 0.002 +ATOM 377 CB ALA A 195 49.129 3.334 28.774 0.004 +ATOM 378 CA ILE A 196 47.545 6.399 26.671 0.001 +ATOM 379 CB ILE A 196 47.014 5.757 25.106 0.002 +ATOM 380 CA GLU A 197 45.336 7.926 29.333 0.005 +ATOM 381 CB GLU A 197 43.257 6.955 29.708 0.005 +ATOM 382 CA ALA A 198 48.063 7.526 31.964 0.006 +ATOM 383 CB ALA A 198 48.566 7.004 32.102 0.006 +ATOM 384 CA LYS A 199 50.521 9.564 29.890 0.010 +ATOM 385 CB LYS A 199 52.285 8.144 28.904 0.004 +ATOM 386 CA MET A 200 47.928 11.994 28.695 0.008 +ATOM 387 CB MET A 200 46.272 11.632 27.329 0.006 +ATOM 388 CA GLN A 201 47.390 12.997 32.283 0.008 +ATOM 389 CB GLN A 201 46.845 11.854 34.162 0.002 +ATOM 390 CA GLU A 202 51.154 13.197 32.650 0.004 +ATOM 391 CB GLU A 202 53.307 12.493 32.487 0.014 +ATOM 392 CA LEU A 203 51.102 15.779 29.874 0.003 +ATOM 393 CB LEU A 203 51.038 15.578 27.960 0.001 +ATOM 394 CA ALA A 204 48.213 17.463 31.680 0.001 +ATOM 395 CB ALA A 204 47.543 17.192 31.760 0.002 +ATOM 396 CA GLN A 205 50.195 17.375 34.907 0.002 +ATOM 397 CB GLN A 205 49.557 15.570 36.134 0.002 +ATOM 398 CA VAL A 206 53.036 19.386 33.398 0.001 +ATOM 399 CB VAL A 206 53.875 18.324 33.076 0.004 +ATOM 400 CA SER A 207 51.626 21.745 30.764 0.002 +ATOM 401 CB SER A 207 51.475 21.047 29.876 0.005 +ATOM 402 CA GLN A 208 50.137 24.247 33.175 0.001 +ATOM 403 CB GLN A 208 49.225 24.526 35.244 0.003 +ATOM 404 CA LYS A 209 52.512 27.054 32.216 0.000 +ATOM 405 CB LYS A 209 53.901 29.165 32.319 0.003 +ATOM 406 CA LEU A 210 52.301 26.326 28.491 0.000 +ATOM 407 CB LEU A 210 52.229 25.557 26.738 0.001 +ATOM 408 CA MET A 211 48.501 26.409 28.585 0.001 +ATOM 409 CB MET A 211 47.926 24.441 28.171 0.001 +ATOM 410 CA GLU A 212 48.761 29.813 30.209 0.004 +ATOM 411 CB GLU A 212 50.127 31.159 31.555 0.000 +ATOM 412 CA ILE A 213 51.079 30.957 27.430 0.002 +ATOM 413 CB ILE A 213 52.839 30.969 27.791 0.003 +ATOM 414 CA ALA A 214 49.083 29.153 24.727 0.002 +ATOM 415 CB ALA A 214 48.959 28.397 24.653 0.004 +ATOM 416 CA GLN A 215 45.935 30.742 26.107 0.004 +ATOM 417 CB GLN A 215 44.514 31.757 27.504 0.001 +TER +ATOM 418 CA ASN B 1 35.834 16.774 12.912 0.001 +ATOM 419 CB ASN B 1 35.786 18.284 13.623 0.003 +ATOM 420 CA ARG B 2 36.653 13.222 11.901 0.001 +ATOM 421 CB ARG B 2 35.716 10.921 13.633 0.000 +ATOM 422 CA LEU B 3 39.990 12.700 10.199 0.000 +ATOM 423 CB LEU B 3 41.098 13.899 11.176 0.000 +ATOM 424 CA LEU B 4 40.280 9.674 7.930 0.004 +ATOM 425 CB LEU B 4 38.664 9.318 8.797 0.003 +ATOM 426 CA LEU B 5 43.726 8.817 6.600 0.006 +ATOM 427 CB LEU B 5 44.647 7.602 7.846 0.003 +ATOM 428 CA THR B 6 46.107 8.597 3.571 0.002 +ATOM 429 CB THR B 6 47.105 9.535 3.123 0.003 +ATOM 430 CA GLY B 7 47.209 5.452 1.659 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.10 ENERGY -7.23102E+01 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLY 94 SER 99 0 +SHEET 2 B7 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.006 +ATOM 2 CB VAL A 1 2.595 0.693 -0.277 0.006 +ATOM 3 CA LEU A 2 3.615 -3.781 0.000 0.006 +ATOM 4 CB LEU A 2 2.902 -5.336 -1.034 0.001 +ATOM 5 CA LEU A 3 7.375 -3.818 0.367 0.013 +ATOM 6 CB LEU A 3 7.928 -4.552 -1.086 0.007 +ATOM 7 CA LEU A 4 10.097 -1.157 0.347 0.003 +ATOM 8 CB LEU A 4 9.745 0.001 1.919 0.005 +ATOM 9 CA ASP A 5 13.551 -1.290 -1.236 0.003 +ATOM 10 CB ASP A 5 13.412 -0.915 -2.893 0.004 +ATOM 11 CA VAL A 6 15.982 -0.927 1.667 0.001 +ATOM 12 CB VAL A 6 15.171 -1.392 2.706 0.006 +ATOM 13 CA THR A 7 19.712 -1.104 2.460 0.001 +ATOM 14 CB THR A 7 20.448 0.035 2.778 0.001 +ATOM 15 CA PRO A 8 20.201 -4.181 4.634 0.007 +ATOM 16 CB PRO A 8 20.700 -4.684 3.456 0.000 +ATOM 17 CA LEU A 9 23.569 -3.078 6.041 0.002 +ATOM 18 CB LEU A 9 24.547 -4.726 6.345 0.001 +ATOM 19 CA SER A 10 25.220 0.178 6.960 0.011 +ATOM 20 CB SER A 10 25.240 0.360 8.068 0.006 +ATOM 21 CA LEU A 11 27.147 2.017 4.256 0.003 +ATOM 22 CB LEU A 11 26.302 1.489 2.619 0.004 +ATOM 23 CA GLY A 12 30.599 3.246 5.269 0.001 +ATOM 24 CA ILE A 13 34.012 5.050 5.346 0.014 +ATOM 25 CB ILE A 13 33.417 6.414 6.318 0.006 +ATOM 26 CA GLU A 14 37.240 4.606 7.422 0.008 +ATOM 27 CB GLU A 14 39.045 3.119 7.494 0.010 +ATOM 28 CA THR A 15 38.855 5.930 10.506 0.006 +ATOM 29 CB THR A 15 38.535 6.206 11.727 0.014 +ATOM 30 CA MET A 16 42.279 7.160 11.699 0.002 +ATOM 31 CB MET A 16 42.765 9.111 12.545 0.011 +ATOM 32 CA GLY A 17 42.923 4.028 13.788 0.003 +ATOM 33 CA GLY A 18 40.387 1.861 12.033 0.003 +ATOM 34 CA VAL A 19 36.679 2.506 12.732 0.004 +ATOM 35 CB VAL A 19 36.046 3.335 13.697 0.004 +ATOM 36 CA MET A 20 34.058 2.740 9.934 0.001 +ATOM 37 CB MET A 20 32.184 1.777 9.182 0.005 +ATOM 38 CA THR A 21 31.849 5.708 10.713 0.003 +ATOM 39 CB THR A 21 30.810 6.310 11.241 0.018 +ATOM 40 CA THR A 22 28.637 5.229 8.678 0.002 +ATOM 41 CB THR A 22 27.632 4.607 9.411 0.006 +ATOM 42 CA LEU A 23 27.166 7.601 6.095 0.003 +ATOM 43 CB LEU A 23 28.632 8.586 5.334 0.002 +ATOM 44 CA ILE A 24 24.248 5.266 5.409 0.001 +ATOM 45 CB ILE A 24 23.677 5.582 3.766 0.003 +ATOM 46 CA ALA A 25 22.349 3.463 8.187 0.002 +ATOM 47 CB ALA A 25 21.981 3.918 8.652 0.003 +ATOM 48 CA LYS A 26 20.675 0.087 8.646 0.005 +ATOM 49 CB LYS A 26 20.560 -2.024 10.130 0.002 +ATOM 50 CA ASN A 27 17.356 -0.526 6.854 0.002 +ATOM 51 CB ASN A 27 17.036 -1.756 7.994 0.002 +ATOM 52 CA THR A 28 17.429 2.899 5.232 0.004 +ATOM 53 CB THR A 28 18.394 3.885 5.457 0.001 +ATOM 54 CA THR A 29 15.041 3.116 2.307 0.001 +ATOM 55 CB THR A 29 13.737 3.463 2.563 0.006 +ATOM 56 CA ILE A 30 16.534 3.678 -1.181 0.002 +ATOM 57 CB ILE A 30 17.588 2.382 -1.740 0.007 +ATOM 58 CA PRO A 31 16.666 6.962 -3.004 0.005 +ATOM 59 CB PRO A 31 15.701 6.727 -3.875 0.007 +ATOM 60 CA THR A 32 19.198 8.285 -0.486 0.001 +ATOM 61 CB THR A 32 19.299 7.473 0.600 0.003 +ATOM 62 CA LYS A 33 21.725 11.100 -0.561 0.005 +ATOM 63 CB LYS A 33 22.561 12.889 -2.215 0.002 +ATOM 64 CA HIS A 34 23.662 11.347 2.719 0.001 +ATOM 65 CB HIS A 34 22.247 10.310 3.949 0.004 +ATOM 66 CA SER A 35 26.595 13.622 3.614 0.006 +ATOM 67 CB SER A 35 26.611 14.231 2.671 0.007 +ATOM 68 CA GLN A 36 29.631 14.111 5.853 0.002 +ATOM 69 CB GLN A 36 29.902 13.096 7.910 0.004 +ATOM 70 CA VAL A 37 32.497 16.439 6.712 0.001 +ATOM 71 CB VAL A 37 32.763 17.730 6.455 0.008 +ATOM 72 CA PHE A 38 35.775 14.780 7.665 0.002 +ATOM 73 CB PHE A 38 34.726 12.917 6.637 0.002 +ATOM 74 CA SER A 39 39.328 16.030 7.319 0.001 +ATOM 75 CB SER A 39 39.721 17.072 7.257 0.007 +ATOM 76 CA THR A 40 42.937 14.993 6.592 0.004 +ATOM 77 CB THR A 40 43.888 15.890 6.057 0.006 +ATOM 78 CA ALA A 41 44.856 13.590 9.564 0.006 +ATOM 79 CB ALA A 41 44.710 12.913 9.448 0.006 +ATOM 80 CA GLU A 42 48.237 15.147 9.110 0.011 +ATOM 81 CB GLU A 42 49.445 13.862 8.265 0.017 +ATOM 82 CA ASP A 43 50.235 18.282 8.272 0.005 +ATOM 83 CB ASP A 43 50.410 18.991 9.858 0.003 +ATOM 84 CA ASN A 44 50.649 18.533 4.529 0.001 +ATOM 85 CB ASN A 44 51.966 19.198 3.764 0.001 +ATOM 86 CA GLN A 45 48.615 15.351 3.927 0.001 +ATOM 87 CB GLN A 45 47.403 13.566 4.700 0.003 +ATOM 88 CA SER A 46 48.856 15.734 0.165 0.001 +ATOM 89 CB SER A 46 49.407 15.715 -0.795 0.005 +ATOM 90 CA ALA A 47 46.153 13.378 -1.047 0.003 +ATOM 91 CB ALA A 47 46.310 13.516 -1.761 0.015 +ATOM 92 CA VAL A 48 45.345 9.679 -1.046 0.007 +ATOM 93 CB VAL A 48 44.573 10.281 0.066 0.002 +ATOM 94 CA SER A 49 42.492 7.837 0.595 0.005 +ATOM 95 CB SER A 49 42.963 6.871 1.061 0.004 +ATOM 96 CA ILE A 50 39.060 6.241 0.775 0.003 +ATOM 97 CB ILE A 50 38.003 7.492 0.211 0.003 +ATOM 98 CA HIS A 51 37.855 2.614 1.390 0.017 +ATOM 99 CB HIS A 51 38.460 0.889 2.678 0.004 +ATOM 100 CA VAL A 52 34.183 1.830 1.249 0.005 +ATOM 101 CB VAL A 52 33.218 2.412 0.518 0.003 +ATOM 102 CA LEU A 53 32.644 -0.607 3.737 0.004 +ATOM 103 CB LEU A 53 34.047 -1.104 4.973 0.000 +ATOM 104 CA GLN A 54 29.189 -2.197 3.890 0.005 +ATOM 105 CB GLN A 54 27.755 -3.731 2.922 0.004 +ATOM 106 CA GLY A 55 28.415 -2.629 7.542 0.004 +ATOM 107 CA GLU A 56 27.778 -3.284 11.208 0.001 +ATOM 108 CB GLU A 56 25.558 -2.927 11.130 0.004 +ATOM 109 CA ARG A 57 31.262 -3.605 12.687 0.001 +ATOM 110 CB ARG A 57 32.068 -6.259 13.926 0.002 +ATOM 111 CA LYS A 58 33.019 -0.640 14.241 0.001 +ATOM 112 CB LYS A 58 31.180 -0.364 15.893 0.003 +ATOM 113 CA ARG A 59 36.447 -2.107 13.466 0.000 +ATOM 114 CB ARG A 59 38.597 -3.708 15.002 0.003 +ATOM 115 CA ALA A 60 36.623 -1.291 9.731 0.009 +ATOM 116 CB ALA A 60 37.017 -0.693 9.451 0.015 +ATOM 117 CA ALA A 61 38.531 -4.494 9.060 0.004 +ATOM 118 CB ALA A 61 39.179 -4.429 9.408 0.001 +ATOM 119 CA ASP A 62 35.503 -6.416 10.280 0.003 +ATOM 120 CB ASP A 62 35.999 -6.630 11.919 0.002 +ATOM 121 CA ASN A 63 33.182 -4.998 7.625 0.003 +ATOM 122 CB ASN A 63 32.618 -3.715 8.588 0.002 +ATOM 123 CA LYS A 64 33.030 -5.891 3.904 0.006 +ATOM 124 CB LYS A 64 32.285 -7.024 1.772 0.007 +ATOM 125 CA SER A 65 35.237 -3.509 1.919 0.006 +ATOM 126 CB SER A 65 36.307 -3.549 1.520 0.003 +ATOM 127 CA LEU A 66 33.282 -2.626 -1.213 0.007 +ATOM 128 CB LEU A 66 31.441 -2.611 -0.640 0.000 +ATOM 129 CA GLY A 67 36.161 -0.728 -2.814 0.001 +ATOM 130 CA GLN A 68 38.898 1.895 -2.763 0.005 +ATOM 131 CB GLN A 68 40.677 1.868 -1.376 0.002 +ATOM 132 CA PHE A 69 39.359 5.556 -3.592 0.003 +ATOM 133 CB PHE A 69 37.665 6.945 -4.345 0.001 +ATOM 134 CA ASN A 70 41.847 8.410 -4.079 0.004 +ATOM 135 CB ASN A 70 43.207 7.549 -3.600 0.001 +ATOM 136 CA LEU A 71 41.162 12.096 -4.528 0.010 +ATOM 137 CB LEU A 71 40.308 13.743 -3.901 0.003 +ATOM 138 CA ASP A 72 44.488 14.002 -4.764 0.018 +ATOM 139 CB ASP A 72 45.428 13.511 -6.150 0.001 +ATOM 140 CA GLY A 73 46.014 17.502 -4.905 0.003 +ATOM 141 CA ILE A 74 45.242 18.970 -1.501 0.005 +ATOM 142 CB ILE A 74 46.067 18.586 0.007 0.003 +ATOM 143 CA ASN A 75 46.892 22.397 -0.983 0.001 +ATOM 144 CB ASN A 75 46.237 23.098 -2.395 0.005 +ATOM 145 CA PRO A 76 49.263 22.382 1.974 0.003 +ATOM 146 CB PRO A 76 50.012 22.952 1.017 0.004 +ATOM 147 CA ALA A 77 47.329 22.929 5.178 0.001 +ATOM 148 CB ALA A 77 46.606 22.911 5.059 0.007 +ATOM 149 CA PRO A 78 47.465 22.092 8.881 0.001 +ATOM 150 CB PRO A 78 47.231 23.349 8.968 0.002 +ATOM 151 CA ARG A 79 45.791 18.997 10.234 0.005 +ATOM 152 CB ARG A 79 45.705 17.100 12.661 0.000 +ATOM 153 CA GLY A 80 42.004 18.956 10.372 0.001 +ATOM 154 CA MET A 81 41.525 22.052 8.231 0.001 +ATOM 155 CB MET A 81 42.433 23.890 8.852 0.001 +ATOM 156 CA PRO A 82 40.697 20.743 4.679 0.002 +ATOM 157 CB PRO A 82 41.988 20.482 4.623 0.004 +ATOM 158 CA GLN A 83 37.090 19.852 4.491 0.006 +ATOM 159 CB GLN A 83 36.344 21.979 4.251 0.004 +ATOM 160 CA ILE A 84 36.578 17.687 1.387 0.001 +ATOM 161 CB ILE A 84 37.795 16.445 1.183 0.006 +ATOM 162 CA GLU A 85 32.919 16.786 0.781 0.002 +ATOM 163 CB GLU A 85 30.856 17.683 0.389 0.001 +ATOM 164 CA VAL A 86 30.967 13.585 0.864 0.001 +ATOM 165 CB VAL A 86 31.502 12.400 0.346 0.003 +ATOM 166 CA THR A 87 27.823 12.051 -0.578 0.002 +ATOM 167 CB THR A 87 27.268 12.973 -1.293 0.007 +ATOM 168 CA PHE A 88 26.853 8.401 -0.326 0.008 +ATOM 169 CB PHE A 88 28.413 6.999 0.780 0.004 +ATOM 170 CA ASP A 89 24.253 8.335 -3.090 0.001 +ATOM 171 CB ASP A 89 23.589 9.276 -4.291 0.001 +ATOM 172 CA ILE A 90 22.029 5.296 -3.740 0.002 +ATOM 173 CB ILE A 90 22.205 4.060 -2.508 0.001 +ATOM 174 CA ASP A 91 19.734 5.785 -6.710 0.003 +ATOM 175 CB ASP A 91 20.520 5.220 -8.184 0.002 +ATOM 176 CA ALA A 92 16.505 3.972 -7.609 0.003 +ATOM 177 CB ALA A 92 16.009 4.239 -8.101 0.005 +ATOM 178 CA ASP A 93 18.349 1.282 -9.549 0.007 +ATOM 179 CB ASP A 93 18.435 1.769 -11.216 0.002 +ATOM 180 CA GLY A 94 20.239 0.335 -6.362 0.007 +ATOM 181 CA ILE A 95 23.397 2.099 -7.479 0.001 +ATOM 182 CB ILE A 95 23.701 1.904 -9.217 0.002 +ATOM 183 CA LEU A 96 25.886 3.308 -4.847 0.002 +ATOM 184 CB LEU A 96 26.787 3.304 -3.129 0.009 +ATOM 185 CA HIS A 97 27.725 6.451 -6.059 0.003 +ATOM 186 CB HIS A 97 26.471 6.640 -7.847 0.005 +ATOM 187 CA VAL A 98 30.519 7.920 -3.985 0.004 +ATOM 188 CB VAL A 98 31.254 7.399 -2.950 0.002 +ATOM 189 CA SER A 99 32.148 11.349 -4.348 0.003 +ATOM 190 CB SER A 99 31.662 12.075 -5.058 0.002 +ATOM 191 CA ALA A 100 34.936 13.779 -3.413 0.003 +ATOM 192 CB ALA A 100 35.486 13.979 -3.845 0.015 +ATOM 193 CA LYS A 101 35.308 17.515 -2.951 0.002 +ATOM 194 CB LYS A 101 33.283 18.468 -4.158 0.003 +ATOM 195 CA ASP A 102 36.139 21.219 -3.379 0.003 +ATOM 196 CB ASP A 102 36.822 22.755 -3.732 0.002 +ATOM 197 CA LYS A 103 35.589 23.627 -0.525 0.000 +ATOM 198 CB LYS A 103 33.817 22.242 0.544 0.003 +ATOM 199 CA ASN A 104 39.096 24.514 -1.682 0.001 +ATOM 200 CB ASN A 104 40.839 24.912 -1.548 0.004 +ATOM 201 CA SER A 105 40.469 23.210 -4.996 0.003 +ATOM 202 CB SER A 105 41.154 22.621 -5.609 0.011 +ATOM 203 CA GLY A 106 37.650 21.999 -7.175 0.004 +ATOM 204 CA LYS A 107 38.732 18.333 -7.204 0.001 +ATOM 205 CB LYS A 107 41.204 18.601 -7.846 0.002 +ATOM 206 CA GLU A 108 36.166 15.575 -7.692 0.006 +ATOM 207 CB GLU A 108 33.956 15.125 -7.528 0.002 +ATOM 208 CA GLN A 109 36.708 11.832 -7.410 0.007 +ATOM 209 CB GLN A 109 38.619 11.326 -8.337 0.006 +ATOM 210 CA LYS A 110 34.088 9.181 -8.237 0.003 +ATOM 211 CB LYS A 110 31.780 10.223 -8.840 0.005 +ATOM 212 CA ILE A 111 33.480 5.528 -7.316 0.001 +ATOM 213 CB ILE A 111 34.029 4.483 -5.972 0.001 +ATOM 214 CA THR A 112 30.335 3.775 -8.553 0.003 +ATOM 215 CB THR A 112 29.638 4.213 -9.671 0.013 +ATOM 216 CA ILE A 113 29.277 0.356 -7.256 0.000 +ATOM 217 CB ILE A 113 29.955 0.382 -5.622 0.003 +ATOM 218 CA LYS A 114 26.704 -2.027 -8.676 0.001 +ATOM 219 CB LYS A 114 27.836 -3.827 -10.136 0.003 +ATOM 220 CA ALA A 115 23.661 -2.939 -6.554 0.007 +ATOM 221 CB ALA A 115 23.067 -2.685 -6.935 0.006 +ATOM 222 CA SER A 116 24.654 -6.575 -6.650 0.001 +ATOM 223 CB SER A 116 25.066 -6.980 -7.650 0.004 +ATOM 224 CA SER A 117 27.970 -5.836 -4.967 0.002 +ATOM 225 CB SER A 117 28.681 -5.149 -5.554 0.001 +ATOM 226 CA GLY A 118 28.336 -6.117 -1.189 0.005 +ATOM 227 CA LEU A 119 27.514 -9.093 1.073 0.010 +ATOM 228 CB LEU A 119 28.289 -8.934 2.848 0.003 +ATOM 229 CA ASN A 120 24.978 -11.779 0.135 0.028 +ATOM 230 CB ASN A 120 25.421 -13.451 0.232 0.003 +ATOM 231 CA GLU A 121 21.850 -12.169 2.170 0.020 +ATOM 232 CB GLU A 121 20.238 -12.998 1.437 0.003 +ATOM 233 CA ASP A 122 23.407 -14.926 4.236 0.002 +ATOM 234 CB ASP A 122 22.877 -16.535 3.827 0.002 +ATOM 235 CA GLU A 123 26.615 -12.941 4.901 0.001 +ATOM 236 CB GLU A 123 27.818 -13.198 2.919 0.004 +ATOM 237 CA ILE A 124 24.405 -9.935 5.667 0.001 +ATOM 238 CB ILE A 124 23.072 -9.497 4.584 0.004 +ATOM 239 CA GLN A 125 22.686 -12.007 8.234 0.004 +ATOM 240 CB GLN A 125 21.519 -13.648 8.073 0.016 +ATOM 241 CA LYS A 126 26.162 -12.913 9.548 0.003 +ATOM 242 CB LYS A 126 28.566 -13.996 9.409 0.001 +ATOM 243 CA MET A 127 27.070 -9.203 9.595 0.002 +ATOM 244 CB MET A 127 29.039 -9.503 9.473 0.006 +ATOM 245 CA VAL A 128 24.212 -8.816 12.135 0.005 +ATOM 246 CB VAL A 128 22.819 -8.620 11.907 0.002 +ATOM 247 CA ARG A 129 24.939 -12.142 13.845 0.004 +ATOM 248 CB ARG A 129 24.145 -14.675 12.311 0.001 +ATOM 249 CA ASP A 130 28.536 -11.207 14.614 0.005 +ATOM 250 CB ASP A 130 29.537 -12.227 13.628 0.001 +ATOM 251 CA ALA A 131 27.920 -7.536 15.226 0.025 +ATOM 252 CB ALA A 131 27.581 -7.162 14.752 0.002 +ATOM 253 CA GLU A 132 25.775 -8.353 18.232 0.008 +ATOM 254 CB GLU A 132 23.948 -9.051 17.996 0.002 +ATOM 255 CA ALA A 133 28.246 -10.991 19.246 0.002 +ATOM 256 CB ALA A 133 28.308 -11.647 18.927 0.009 +ATOM 257 CA ASN A 134 31.091 -8.478 19.634 0.001 +ATOM 258 CB ASN A 134 31.818 -9.561 18.442 0.007 +ATOM 259 CA ALA A 135 28.924 -5.505 20.543 0.007 +ATOM 260 CB ALA A 135 28.217 -5.591 20.659 0.013 +ATOM 261 CA GLU A 136 30.871 -5.026 23.723 0.004 +ATOM 262 CB GLU A 136 31.178 -6.436 25.092 0.007 +ATOM 263 CA ALA A 137 34.105 -5.559 21.795 0.004 +ATOM 264 CB ALA A 137 34.291 -6.158 21.462 0.017 +ATOM 265 CA ASP A 138 33.161 -2.845 19.333 0.009 +ATOM 266 CB ASP A 138 32.557 -3.787 18.061 0.004 +ATOM 267 CA ARG A 139 32.401 -0.784 22.394 0.007 +ATOM 268 CB ARG A 139 30.452 0.345 24.495 0.002 +ATOM 269 CA LYS A 140 35.915 -1.335 23.681 0.001 +ATOM 270 CB LYS A 140 36.217 -2.538 25.871 0.004 +ATOM 271 CA PHE A 141 37.512 -1.003 20.259 0.015 +ATOM 272 CB PHE A 141 38.009 -0.428 18.078 0.000 +ATOM 273 CA GLU A 142 35.891 2.299 19.675 0.017 +ATOM 274 CB GLU A 142 33.983 2.777 19.951 0.009 +ATOM 275 CA GLU A 143 36.731 3.233 23.291 0.004 +ATOM 276 CB GLU A 143 36.213 2.611 25.455 0.001 +ATOM 277 CA LEU A 144 40.456 3.028 22.628 0.002 +ATOM 278 CB LEU A 144 41.783 1.705 22.222 0.000 +ATOM 279 CA VAL A 145 39.997 4.825 19.324 0.002 +ATOM 280 CB VAL A 145 39.863 4.374 18.007 0.006 +ATOM 281 CA GLN A 146 38.521 7.947 20.893 0.006 +ATOM 282 CB GLN A 146 36.769 9.034 21.809 0.003 +ATOM 283 CA THR A 147 40.865 7.915 23.863 0.012 +ATOM 284 CB THR A 147 41.545 6.959 24.701 0.002 +ATOM 285 CA ARG A 148 43.990 7.743 21.766 0.014 +ATOM 286 CB ARG A 148 44.361 6.156 19.472 0.004 +ATOM 287 CA ASN A 149 42.460 9.974 19.102 0.011 +ATOM 288 CB ASN A 149 41.834 9.429 17.673 0.004 +ATOM 289 CA GLN A 150 42.190 12.710 21.683 0.001 +ATOM 290 CB GLN A 150 40.420 12.219 23.039 0.001 +ATOM 291 CA GLY A 151 45.871 12.177 22.577 0.004 +ATOM 292 CA ASP A 152 46.903 12.626 18.962 0.003 +ATOM 293 CB ASP A 152 47.071 12.200 17.298 0.002 +ATOM 294 CA HIS A 153 45.183 15.984 19.203 0.001 +ATOM 295 CB HIS A 153 43.922 17.632 19.688 0.000 +ATOM 296 CA LEU A 154 47.079 16.554 22.437 0.002 +ATOM 297 CB LEU A 154 46.839 16.227 24.353 0.001 +ATOM 298 CA LEU A 155 50.331 15.471 20.820 0.002 +ATOM 299 CB LEU A 155 51.613 14.142 20.337 0.006 +ATOM 300 CA HIS A 156 49.724 17.604 17.738 0.004 +ATOM 301 CB HIS A 156 49.291 17.838 15.656 0.002 +ATOM 302 CA SER A 157 48.381 20.580 19.686 0.010 +ATOM 303 CB SER A 157 47.282 20.655 19.918 0.001 +ATOM 304 CA THR A 158 51.135 20.461 22.269 0.002 +ATOM 305 CB THR A 158 51.544 20.784 23.509 0.006 +ATOM 306 CA ARG A 159 53.936 19.786 19.792 0.034 +ATOM 307 CB ARG A 159 55.059 16.932 19.249 0.000 +ATOM 308 CA LYS A 160 53.445 23.026 17.894 0.015 +ATOM 309 CB LYS A 160 51.434 23.615 17.403 0.014 +ATOM 310 CA GLN A 161 52.116 24.862 21.022 0.007 +ATOM 311 CB GLN A 161 50.077 24.626 21.908 0.003 +ATOM 312 CA VAL A 162 55.430 24.802 22.801 0.021 +ATOM 313 CB VAL A 162 56.225 23.631 23.048 0.015 +ATOM 314 CA GLU A 163 57.144 25.637 19.587 0.020 +ATOM 315 CB GLU A 163 57.085 25.593 17.559 0.007 +ATOM 316 CA GLU A 164 55.254 28.886 19.433 0.004 +ATOM 317 CB GLU A 164 53.306 29.288 18.943 0.002 +ATOM 318 CA ALA A 165 55.922 29.583 23.107 0.002 +ATOM 319 CB ALA A 165 55.705 29.171 23.663 0.001 +ATOM 320 CA GLY A 166 59.612 29.437 22.172 0.001 +ATOM 321 CA ASP A 167 61.493 31.654 24.608 0.003 +ATOM 322 CB ASP A 167 62.909 32.187 23.832 0.002 +ATOM 323 CA LYS A 168 58.218 32.256 26.417 0.002 +ATOM 324 CB LYS A 168 56.379 33.571 25.161 0.000 +ATOM 325 CA LEU A 169 58.322 28.782 27.903 0.002 +ATOM 326 CB LEU A 169 57.724 27.008 27.443 0.000 +ATOM 327 CA PRO A 170 60.407 27.973 31.017 0.000 +ATOM 328 CB PRO A 170 59.370 28.543 31.643 0.002 +ATOM 329 CA ALA A 171 63.229 25.467 30.460 0.001 +ATOM 330 CB ALA A 171 63.953 25.612 30.596 0.024 +ATOM 331 CA ASP A 172 62.021 23.443 33.443 0.003 +ATOM 332 CB ASP A 172 62.685 23.998 34.947 0.004 +ATOM 333 CA ASP A 173 58.557 23.410 31.890 0.003 +ATOM 334 CB ASP A 173 57.756 24.693 32.680 0.004 +ATOM 335 CA LYS A 174 59.983 22.666 28.463 0.000 +ATOM 336 CB LYS A 174 60.982 23.050 26.136 0.003 +ATOM 337 CA THR A 175 61.894 19.583 29.648 0.002 +ATOM 338 CB THR A 175 63.055 19.641 30.394 0.013 +ATOM 339 CA ALA A 176 58.935 17.986 31.417 0.008 +ATOM 340 CB ALA A 176 58.617 18.250 32.006 0.009 +ATOM 341 CA ILE A 177 56.711 18.513 28.401 0.005 +ATOM 342 CB ILE A 177 56.154 19.908 29.221 0.007 +ATOM 343 CA GLU A 178 59.279 17.154 25.957 0.000 +ATOM 344 CB GLU A 178 60.208 18.660 24.480 0.005 +ATOM 345 CA SER A 179 59.624 13.983 28.003 0.010 +ATOM 346 CB SER A 179 60.348 14.153 28.903 0.007 +ATOM 347 CA ALA A 180 55.823 13.787 28.381 0.002 +ATOM 348 CB ALA A 180 55.430 14.248 28.801 0.009 +ATOM 349 CA LEU A 181 55.321 14.293 24.630 0.005 +ATOM 350 CB LEU A 181 54.906 16.057 23.940 0.002 +ATOM 351 CA THR A 182 57.809 11.536 23.888 0.005 +ATOM 352 CB THR A 182 59.198 11.490 23.877 0.006 +ATOM 353 CA ALA A 183 56.019 9.197 26.279 0.004 +ATOM 354 CB ALA A 183 55.955 9.314 26.997 0.021 +ATOM 355 CA LEU A 184 52.686 10.072 24.725 0.001 +ATOM 356 CB LEU A 184 51.107 11.190 24.587 0.006 +ATOM 357 CA GLU A 185 54.104 9.349 21.278 0.007 +ATOM 358 CB GLU A 185 55.282 10.071 19.482 0.003 +ATOM 359 CA THR A 186 55.246 5.951 22.466 0.002 +ATOM 360 CB THR A 186 56.421 5.635 23.120 0.001 +ATOM 361 CA ALA A 187 51.910 5.440 24.202 0.005 +ATOM 362 CB ALA A 187 51.641 5.843 24.761 0.002 +ATOM 363 CA LEU A 188 50.117 6.258 20.967 0.001 +ATOM 364 CB LEU A 188 49.440 8.085 20.835 0.006 +ATOM 365 CA LYS A 189 52.001 3.493 19.195 0.003 +ATOM 366 CB LYS A 189 54.129 4.413 18.124 0.002 +ATOM 367 CA GLY A 190 50.328 0.742 21.182 0.001 +ATOM 368 CA GLU A 191 47.000 -0.696 22.342 0.004 +ATOM 369 CB GLU A 191 46.491 -1.536 20.337 0.002 +ATOM 370 CA ASP A 192 46.779 0.090 26.047 0.004 +ATOM 371 CB ASP A 192 47.495 -0.106 27.594 0.012 +ATOM 372 CA LYS A 193 44.107 2.765 26.591 0.004 +ATOM 373 CB LYS A 193 41.602 3.190 27.173 0.005 +ATOM 374 CA ALA A 194 45.116 3.196 30.211 0.008 +ATOM 375 CB ALA A 194 45.111 2.661 30.721 0.011 +ATOM 376 CA ALA A 195 48.707 3.786 29.148 0.002 +ATOM 377 CB ALA A 195 49.138 3.330 28.780 0.004 +ATOM 378 CA ILE A 196 47.550 6.395 26.674 0.001 +ATOM 379 CB ILE A 196 47.018 5.750 25.113 0.001 +ATOM 380 CA GLU A 197 45.339 7.924 29.339 0.006 +ATOM 381 CB GLU A 197 43.265 6.956 29.710 0.007 +ATOM 382 CA ALA A 198 48.069 7.532 31.960 0.004 +ATOM 383 CB ALA A 198 48.570 7.007 32.102 0.006 +ATOM 384 CA LYS A 199 50.529 9.552 29.891 0.007 +ATOM 385 CB LYS A 199 52.290 8.137 28.901 0.007 +ATOM 386 CA MET A 200 47.929 11.981 28.692 0.003 +ATOM 387 CB MET A 200 46.276 11.621 27.328 0.005 +ATOM 388 CA GLN A 201 47.402 12.994 32.302 0.009 +ATOM 389 CB GLN A 201 46.850 11.846 34.166 0.002 +ATOM 390 CA GLU A 202 51.156 13.205 32.647 0.003 +ATOM 391 CB GLU A 202 53.302 12.493 32.482 0.014 +ATOM 392 CA LEU A 203 51.106 15.770 29.875 0.002 +ATOM 393 CB LEU A 203 51.041 15.572 27.961 0.001 +ATOM 394 CA ALA A 204 48.215 17.453 31.685 0.002 +ATOM 395 CB ALA A 204 47.544 17.183 31.764 0.003 +ATOM 396 CA GLN A 205 50.201 17.369 34.908 0.000 +ATOM 397 CB GLN A 205 49.557 15.569 36.136 0.002 +ATOM 398 CA VAL A 206 53.036 19.387 33.397 0.000 +ATOM 399 CB VAL A 206 53.877 18.323 33.082 0.002 +ATOM 400 CA SER A 207 51.629 21.733 30.771 0.003 +ATOM 401 CB SER A 207 51.484 21.037 29.878 0.007 +ATOM 402 CA GLN A 208 50.142 24.246 33.181 0.002 +ATOM 403 CB GLN A 208 49.232 24.523 35.250 0.003 +ATOM 404 CA LYS A 209 52.511 27.053 32.214 0.000 +ATOM 405 CB LYS A 209 53.901 29.163 32.317 0.003 +ATOM 406 CA LEU A 210 52.307 26.321 28.496 0.001 +ATOM 407 CB LEU A 210 52.231 25.555 26.738 0.001 +ATOM 408 CA MET A 211 48.499 26.409 28.587 0.000 +ATOM 409 CB MET A 211 47.929 24.437 28.171 0.001 +ATOM 410 CA GLU A 212 48.769 29.804 30.210 0.004 +ATOM 411 CB GLU A 212 50.128 31.155 31.555 0.001 +ATOM 412 CA ILE A 213 51.086 30.947 27.434 0.002 +ATOM 413 CB ILE A 213 52.846 30.966 27.793 0.002 +ATOM 414 CA ALA A 214 49.077 29.148 24.726 0.002 +ATOM 415 CB ALA A 214 48.957 28.395 24.657 0.004 +ATOM 416 CA GLN A 215 45.940 30.735 26.114 0.004 +ATOM 417 CB GLN A 215 44.520 31.751 27.505 0.001 +TER +ATOM 418 CA ASN B 1 35.835 16.771 12.916 0.001 +ATOM 419 CB ASN B 1 35.793 18.281 13.626 0.003 +ATOM 420 CA ARG B 2 36.652 13.214 11.905 0.001 +ATOM 421 CB ARG B 2 35.717 10.915 13.636 0.000 +ATOM 422 CA LEU B 3 39.997 12.690 10.202 0.001 +ATOM 423 CB LEU B 3 41.102 13.893 11.181 0.002 +ATOM 424 CA LEU B 4 40.281 9.672 7.931 0.005 +ATOM 425 CB LEU B 4 38.663 9.315 8.798 0.005 +ATOM 426 CA LEU B 5 43.731 8.818 6.602 0.003 +ATOM 427 CB LEU B 5 44.651 7.600 7.845 0.005 +ATOM 428 CA THR B 6 46.108 8.594 3.584 0.003 +ATOM 429 CB THR B 6 47.112 9.530 3.125 0.001 +ATOM 430 CA GLY B 7 47.205 5.442 1.654 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.20 ENERGY -1.56328E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLY 94 SER 99 0 +SHEET 2 B7 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.010 +ATOM 2 CB VAL A 1 2.603 0.682 -0.267 0.006 +ATOM 3 CA LEU A 2 3.617 -3.796 0.000 0.016 +ATOM 4 CB LEU A 2 2.907 -5.348 -1.023 0.000 +ATOM 5 CA LEU A 3 7.373 -3.823 0.399 0.035 +ATOM 6 CB LEU A 3 7.940 -4.568 -1.087 0.024 +ATOM 7 CA LEU A 4 10.104 -1.155 0.351 0.003 +ATOM 8 CB LEU A 4 9.746 -0.013 1.921 0.006 +ATOM 9 CA ASP A 5 13.558 -1.306 -1.236 0.003 +ATOM 10 CB ASP A 5 13.414 -0.933 -2.888 0.003 +ATOM 11 CA VAL A 6 15.987 -0.934 1.668 0.001 +ATOM 12 CB VAL A 6 15.173 -1.404 2.717 0.006 +ATOM 13 CA THR A 7 19.715 -1.111 2.469 0.000 +ATOM 14 CB THR A 7 20.454 0.029 2.784 0.001 +ATOM 15 CA PRO A 8 20.209 -4.191 4.643 0.008 +ATOM 16 CB PRO A 8 20.708 -4.691 3.467 0.001 +ATOM 17 CA LEU A 9 23.574 -3.094 6.055 0.002 +ATOM 18 CB LEU A 9 24.556 -4.732 6.353 0.001 +ATOM 19 CA SER A 10 25.233 0.182 6.953 0.012 +ATOM 20 CB SER A 10 25.248 0.352 8.068 0.004 +ATOM 21 CA LEU A 11 27.149 2.015 4.251 0.005 +ATOM 22 CB LEU A 11 26.308 1.483 2.615 0.005 +ATOM 23 CA GLY A 12 30.615 3.246 5.269 0.002 +ATOM 24 CA ILE A 13 34.012 5.038 5.351 0.026 +ATOM 25 CB ILE A 13 33.423 6.405 6.322 0.009 +ATOM 26 CA GLU A 14 37.238 4.592 7.399 0.018 +ATOM 27 CB GLU A 14 39.043 3.121 7.486 0.020 +ATOM 28 CA THR A 15 38.879 5.931 10.508 0.005 +ATOM 29 CB THR A 15 38.543 6.209 11.739 0.033 +ATOM 30 CA MET A 16 42.273 7.148 11.689 0.001 +ATOM 31 CB MET A 16 42.767 9.104 12.539 0.013 +ATOM 32 CA GLY A 17 42.936 4.046 13.789 0.002 +ATOM 33 CA GLY A 18 40.388 1.858 12.038 0.004 +ATOM 34 CA VAL A 19 36.684 2.518 12.722 0.006 +ATOM 35 CB VAL A 19 36.053 3.345 13.696 0.004 +ATOM 36 CA MET A 20 34.067 2.721 9.936 0.004 +ATOM 37 CB MET A 20 32.195 1.770 9.185 0.007 +ATOM 38 CA THR A 21 31.852 5.721 10.704 0.006 +ATOM 39 CB THR A 21 30.803 6.320 11.239 0.032 +ATOM 40 CA THR A 22 28.651 5.226 8.678 0.003 +ATOM 41 CB THR A 22 27.634 4.601 9.408 0.005 +ATOM 42 CA LEU A 23 27.171 7.596 6.094 0.005 +ATOM 43 CB LEU A 23 28.635 8.581 5.327 0.001 +ATOM 44 CA ILE A 24 24.247 5.255 5.410 0.001 +ATOM 45 CB ILE A 24 23.684 5.570 3.766 0.003 +ATOM 46 CA ALA A 25 22.358 3.465 8.187 0.002 +ATOM 47 CB ALA A 25 21.988 3.923 8.651 0.004 +ATOM 48 CA LYS A 26 20.672 0.087 8.655 0.008 +ATOM 49 CB LYS A 26 20.567 -2.020 10.137 0.002 +ATOM 50 CA ASN A 27 17.362 -0.535 6.866 0.003 +ATOM 51 CB ASN A 27 17.046 -1.761 8.000 0.002 +ATOM 52 CA THR A 28 17.439 2.893 5.233 0.007 +ATOM 53 CB THR A 28 18.402 3.882 5.455 0.001 +ATOM 54 CA THR A 29 15.047 3.111 2.293 0.002 +ATOM 55 CB THR A 29 13.742 3.456 2.555 0.008 +ATOM 56 CA ILE A 30 16.544 3.658 -1.161 0.005 +ATOM 57 CB ILE A 30 17.596 2.373 -1.732 0.006 +ATOM 58 CA PRO A 31 16.670 6.959 -3.015 0.008 +ATOM 59 CB PRO A 31 15.702 6.714 -3.885 0.009 +ATOM 60 CA THR A 32 19.197 8.271 -0.492 0.001 +ATOM 61 CB THR A 32 19.305 7.468 0.594 0.002 +ATOM 62 CA LYS A 33 21.736 11.094 -0.564 0.006 +ATOM 63 CB LYS A 33 22.566 12.872 -2.224 0.002 +ATOM 64 CA HIS A 34 23.668 11.340 2.718 0.001 +ATOM 65 CB HIS A 34 22.253 10.308 3.938 0.004 +ATOM 66 CA SER A 35 26.602 13.610 3.601 0.010 +ATOM 67 CB SER A 35 26.619 14.229 2.653 0.010 +ATOM 68 CA GLN A 36 29.641 14.095 5.848 0.006 +ATOM 69 CB GLN A 36 29.912 13.091 7.903 0.002 +ATOM 70 CA VAL A 37 32.498 16.439 6.701 0.002 +ATOM 71 CB VAL A 37 32.769 17.738 6.441 0.021 +ATOM 72 CA PHE A 38 35.782 14.775 7.645 0.006 +ATOM 73 CB PHE A 38 34.730 12.912 6.624 0.001 +ATOM 74 CA SER A 39 39.334 16.020 7.307 0.000 +ATOM 75 CB SER A 39 39.729 17.070 7.251 0.008 +ATOM 76 CA THR A 40 42.942 15.000 6.580 0.004 +ATOM 77 CB THR A 40 43.893 15.893 6.045 0.005 +ATOM 78 CA ALA A 41 44.861 13.592 9.554 0.029 +ATOM 79 CB ALA A 41 44.718 12.904 9.442 0.014 +ATOM 80 CA GLU A 42 48.234 15.163 9.110 0.038 +ATOM 81 CB GLU A 42 49.459 13.851 8.243 0.041 +ATOM 82 CA ASP A 43 50.250 18.289 8.259 0.002 +ATOM 83 CB ASP A 43 50.421 18.986 9.840 0.005 +ATOM 84 CA ASN A 44 50.653 18.527 4.505 0.001 +ATOM 85 CB ASN A 44 51.970 19.191 3.746 0.001 +ATOM 86 CA GLN A 45 48.619 15.348 3.920 0.002 +ATOM 87 CB GLN A 45 47.409 13.562 4.695 0.004 +ATOM 88 CA SER A 46 48.865 15.724 0.152 0.002 +ATOM 89 CB SER A 46 49.419 15.705 -0.814 0.010 +ATOM 90 CA ALA A 47 46.162 13.369 -1.054 0.005 +ATOM 91 CB ALA A 47 46.317 13.494 -1.766 0.011 +ATOM 92 CA VAL A 48 45.341 9.667 -1.047 0.010 +ATOM 93 CB VAL A 48 44.581 10.266 0.055 0.005 +ATOM 94 CA SER A 49 42.502 7.815 0.597 0.018 +ATOM 95 CB SER A 49 42.973 6.866 1.061 0.003 +ATOM 96 CA ILE A 50 39.060 6.223 0.767 0.009 +ATOM 97 CB ILE A 50 38.005 7.479 0.204 0.005 +ATOM 98 CA HIS A 51 37.879 2.604 1.394 0.027 +ATOM 99 CB HIS A 51 38.465 0.889 2.679 0.010 +ATOM 100 CA VAL A 52 34.196 1.807 1.255 0.004 +ATOM 101 CB VAL A 52 33.223 2.406 0.514 0.007 +ATOM 102 CA LEU A 53 32.652 -0.609 3.738 0.007 +ATOM 103 CB LEU A 53 34.054 -1.110 4.978 0.000 +ATOM 104 CA GLN A 54 29.194 -2.205 3.885 0.009 +ATOM 105 CB GLN A 54 27.764 -3.744 2.927 0.003 +ATOM 106 CA GLY A 55 28.414 -2.643 7.554 0.006 +ATOM 107 CA GLU A 56 27.788 -3.284 11.218 0.001 +ATOM 108 CB GLU A 56 25.561 -2.931 11.136 0.004 +ATOM 109 CA ARG A 57 31.266 -3.596 12.698 0.000 +ATOM 110 CB ARG A 57 32.074 -6.250 13.937 0.002 +ATOM 111 CA LYS A 58 33.025 -0.637 14.243 0.002 +ATOM 112 CB LYS A 58 31.182 -0.360 15.898 0.003 +ATOM 113 CA ARG A 59 36.455 -2.102 13.467 0.001 +ATOM 114 CB ARG A 59 38.600 -3.701 15.006 0.004 +ATOM 115 CA ALA A 60 36.631 -1.292 9.739 0.007 +ATOM 116 CB ALA A 60 37.021 -0.707 9.455 0.021 +ATOM 117 CA ALA A 61 38.534 -4.507 9.077 0.004 +ATOM 118 CB ALA A 61 39.187 -4.431 9.414 0.002 +ATOM 119 CA ASP A 62 35.504 -6.409 10.285 0.002 +ATOM 120 CB ASP A 62 36.001 -6.626 11.928 0.002 +ATOM 121 CA ASN A 63 33.195 -4.998 7.634 0.004 +ATOM 122 CB ASN A 63 32.622 -3.714 8.595 0.002 +ATOM 123 CA LYS A 64 33.040 -5.894 3.917 0.005 +ATOM 124 CB LYS A 64 32.296 -7.026 1.783 0.007 +ATOM 125 CA SER A 65 35.248 -3.509 1.922 0.004 +ATOM 126 CB SER A 65 36.319 -3.558 1.529 0.003 +ATOM 127 CA LEU A 66 33.282 -2.636 -1.210 0.007 +ATOM 128 CB LEU A 66 31.446 -2.622 -0.632 0.000 +ATOM 129 CA GLY A 67 36.159 -0.743 -2.815 0.001 +ATOM 130 CA GLN A 68 38.907 1.884 -2.753 0.005 +ATOM 131 CB GLN A 68 40.685 1.859 -1.372 0.001 +ATOM 132 CA PHE A 69 39.359 5.551 -3.594 0.003 +ATOM 133 CB PHE A 69 37.670 6.932 -4.348 0.001 +ATOM 134 CA ASN A 70 41.852 8.392 -4.082 0.005 +ATOM 135 CB ASN A 70 43.212 7.533 -3.606 0.001 +ATOM 136 CA LEU A 71 41.183 12.086 -4.535 0.012 +ATOM 137 CB LEU A 71 40.316 13.723 -3.911 0.003 +ATOM 138 CA ASP A 72 44.500 13.986 -4.780 0.025 +ATOM 139 CB ASP A 72 45.433 13.495 -6.163 0.001 +ATOM 140 CA GLY A 73 46.027 17.469 -4.936 0.003 +ATOM 141 CA ILE A 74 45.247 18.974 -1.510 0.008 +ATOM 142 CB ILE A 74 46.075 18.577 -0.004 0.005 +ATOM 143 CA ASN A 75 46.890 22.382 -1.011 0.002 +ATOM 144 CB ASN A 75 46.240 23.085 -2.410 0.005 +ATOM 145 CA PRO A 76 49.278 22.369 1.961 0.003 +ATOM 146 CB PRO A 76 50.023 22.946 0.997 0.004 +ATOM 147 CA ALA A 77 47.328 22.928 5.161 0.001 +ATOM 148 CB ALA A 77 46.609 22.913 5.042 0.008 +ATOM 149 CA PRO A 78 47.484 22.085 8.853 0.004 +ATOM 150 CB PRO A 78 47.239 23.348 8.943 0.002 +ATOM 151 CA ARG A 79 45.787 18.994 10.225 0.010 +ATOM 152 CB ARG A 79 45.709 17.103 12.646 0.001 +ATOM 153 CA GLY A 80 42.010 18.953 10.360 0.004 +ATOM 154 CA MET A 81 41.523 22.054 8.201 0.001 +ATOM 155 CB MET A 81 42.439 23.890 8.831 0.000 +ATOM 156 CA PRO A 82 40.711 20.731 4.673 0.002 +ATOM 157 CB PRO A 82 42.000 20.474 4.611 0.010 +ATOM 158 CA GLN A 83 37.081 19.849 4.461 0.015 +ATOM 159 CB GLN A 83 36.344 21.969 4.229 0.008 +ATOM 160 CA ILE A 84 36.581 17.678 1.378 0.004 +ATOM 161 CB ILE A 84 37.805 16.440 1.174 0.007 +ATOM 162 CA GLU A 85 32.928 16.785 0.763 0.002 +ATOM 163 CB GLU A 85 30.864 17.670 0.375 0.001 +ATOM 164 CA VAL A 86 30.977 13.567 0.850 0.004 +ATOM 165 CB VAL A 86 31.506 12.388 0.341 0.003 +ATOM 166 CA THR A 87 27.828 12.038 -0.586 0.008 +ATOM 167 CB THR A 87 27.266 12.966 -1.305 0.015 +ATOM 168 CA PHE A 88 26.870 8.382 -0.329 0.014 +ATOM 169 CB PHE A 88 28.419 6.989 0.770 0.004 +ATOM 170 CA ASP A 89 24.256 8.314 -3.085 0.002 +ATOM 171 CB ASP A 89 23.594 9.260 -4.294 0.001 +ATOM 172 CA ILE A 90 22.036 5.289 -3.745 0.003 +ATOM 173 CB ILE A 90 22.209 4.049 -2.507 0.002 +ATOM 174 CA ASP A 91 19.746 5.760 -6.716 0.004 +ATOM 175 CB ASP A 91 20.529 5.203 -8.185 0.002 +ATOM 176 CA ALA A 92 16.509 3.948 -7.607 0.002 +ATOM 177 CB ALA A 92 16.019 4.225 -8.102 0.005 +ATOM 178 CA ASP A 93 18.358 1.257 -9.551 0.008 +ATOM 179 CB ASP A 93 18.441 1.743 -11.210 0.004 +ATOM 180 CA GLY A 94 20.241 0.305 -6.358 0.006 +ATOM 181 CA ILE A 95 23.400 2.079 -7.478 0.001 +ATOM 182 CB ILE A 95 23.712 1.881 -9.217 0.002 +ATOM 183 CA LEU A 96 25.898 3.293 -4.842 0.006 +ATOM 184 CB LEU A 96 26.797 3.282 -3.131 0.008 +ATOM 185 CA HIS A 97 27.725 6.429 -6.078 0.005 +ATOM 186 CB HIS A 97 26.483 6.622 -7.854 0.004 +ATOM 187 CA VAL A 98 30.532 7.911 -3.985 0.005 +ATOM 188 CB VAL A 98 31.265 7.388 -2.951 0.006 +ATOM 189 CA SER A 99 32.161 11.330 -4.355 0.006 +ATOM 190 CB SER A 99 31.668 12.063 -5.066 0.002 +ATOM 191 CA ALA A 100 34.935 13.755 -3.430 0.002 +ATOM 192 CB ALA A 100 35.501 13.966 -3.865 0.015 +ATOM 193 CA LYS A 101 35.313 17.511 -2.966 0.003 +ATOM 194 CB LYS A 101 33.291 18.454 -4.179 0.002 +ATOM 195 CA ASP A 102 36.142 21.201 -3.404 0.003 +ATOM 196 CB ASP A 102 36.824 22.737 -3.753 0.003 +ATOM 197 CA LYS A 103 35.588 23.621 -0.540 0.002 +ATOM 198 CB LYS A 103 33.820 22.235 0.527 0.005 +ATOM 199 CA ASN A 104 39.112 24.501 -1.710 0.003 +ATOM 200 CB ASN A 104 40.846 24.894 -1.574 0.005 +ATOM 201 CA SER A 105 40.464 23.200 -5.010 0.004 +ATOM 202 CB SER A 105 41.165 22.594 -5.632 0.015 +ATOM 203 CA GLY A 106 37.657 21.979 -7.201 0.006 +ATOM 204 CA LYS A 107 38.746 18.313 -7.224 0.002 +ATOM 205 CB LYS A 107 41.211 18.582 -7.866 0.001 +ATOM 206 CA GLU A 108 36.162 15.564 -7.704 0.007 +ATOM 207 CB GLU A 108 33.962 15.108 -7.544 0.002 +ATOM 208 CA GLN A 109 36.714 11.814 -7.410 0.011 +ATOM 209 CB GLN A 109 38.633 11.304 -8.347 0.008 +ATOM 210 CA LYS A 110 34.082 9.171 -8.242 0.005 +ATOM 211 CB LYS A 110 31.790 10.196 -8.845 0.006 +ATOM 212 CA ILE A 111 33.491 5.510 -7.320 0.001 +ATOM 213 CB ILE A 111 34.037 4.469 -5.972 0.001 +ATOM 214 CA THR A 112 30.340 3.755 -8.555 0.003 +ATOM 215 CB THR A 112 29.637 4.192 -9.664 0.012 +ATOM 216 CA ILE A 113 29.281 0.348 -7.250 0.000 +ATOM 217 CB ILE A 113 29.966 0.363 -5.619 0.003 +ATOM 218 CA LYS A 114 26.714 -2.056 -8.672 0.001 +ATOM 219 CB LYS A 114 27.844 -3.846 -10.124 0.003 +ATOM 220 CA ALA A 115 23.663 -2.950 -6.551 0.006 +ATOM 221 CB ALA A 115 23.075 -2.709 -6.932 0.004 +ATOM 222 CA SER A 116 24.649 -6.595 -6.640 0.001 +ATOM 223 CB SER A 116 25.070 -6.996 -7.642 0.003 +ATOM 224 CA SER A 117 27.984 -5.850 -4.959 0.002 +ATOM 225 CB SER A 117 28.690 -5.166 -5.547 0.001 +ATOM 226 CA GLY A 118 28.331 -6.125 -1.170 0.006 +ATOM 227 CA LEU A 119 27.520 -9.106 1.088 0.012 +ATOM 228 CB LEU A 119 28.291 -8.944 2.859 0.003 +ATOM 229 CA ASN A 120 24.991 -11.807 0.150 0.061 +ATOM 230 CB ASN A 120 25.424 -13.458 0.251 0.003 +ATOM 231 CA GLU A 121 21.887 -12.164 2.209 0.054 +ATOM 232 CB GLU A 121 20.236 -13.007 1.453 0.016 +ATOM 233 CA ASP A 122 23.416 -14.942 4.253 0.005 +ATOM 234 CB ASP A 122 22.881 -16.541 3.853 0.002 +ATOM 235 CA GLU A 123 26.616 -12.947 4.920 0.004 +ATOM 236 CB GLU A 123 27.820 -13.202 2.942 0.008 +ATOM 237 CA ILE A 124 24.412 -9.939 5.673 0.013 +ATOM 238 CB ILE A 124 23.079 -9.502 4.591 0.006 +ATOM 239 CA GLN A 125 22.704 -11.999 8.263 0.021 +ATOM 240 CB GLN A 125 21.518 -13.663 8.089 0.032 +ATOM 241 CA LYS A 126 26.177 -12.919 9.560 0.010 +ATOM 242 CB LYS A 126 28.569 -13.996 9.425 0.003 +ATOM 243 CA MET A 127 27.052 -9.198 9.613 0.009 +ATOM 244 CB MET A 127 29.054 -9.502 9.487 0.010 +ATOM 245 CA VAL A 128 24.231 -8.815 12.150 0.006 +ATOM 246 CB VAL A 128 22.824 -8.617 11.924 0.002 +ATOM 247 CA ARG A 129 24.947 -12.140 13.858 0.008 +ATOM 248 CB ARG A 129 24.153 -14.670 12.332 0.002 +ATOM 249 CA ASP A 130 28.551 -11.207 14.625 0.008 +ATOM 250 CB ASP A 130 29.546 -12.222 13.645 0.001 +ATOM 251 CA ALA A 131 27.927 -7.536 15.249 0.051 +ATOM 252 CB ALA A 131 27.583 -7.154 14.766 0.006 +ATOM 253 CA GLU A 132 25.814 -8.326 18.247 0.035 +ATOM 254 CB GLU A 132 23.949 -9.045 18.006 0.011 +ATOM 255 CA ALA A 133 28.244 -10.993 19.271 0.005 +ATOM 256 CB ALA A 133 28.317 -11.647 18.941 0.012 +ATOM 257 CA ASN A 134 31.101 -8.464 19.633 0.005 +ATOM 258 CB ASN A 134 31.819 -9.545 18.459 0.011 +ATOM 259 CA ALA A 135 28.921 -5.504 20.566 0.018 +ATOM 260 CB ALA A 135 28.214 -5.582 20.677 0.019 +ATOM 261 CA GLU A 136 30.870 -4.990 23.712 0.017 +ATOM 262 CB GLU A 136 31.182 -6.427 25.109 0.018 +ATOM 263 CA ALA A 137 34.117 -5.554 21.811 0.007 +ATOM 264 CB ALA A 137 34.308 -6.155 21.473 0.022 +ATOM 265 CA ASP A 138 33.167 -2.834 19.347 0.011 +ATOM 266 CB ASP A 138 32.567 -3.776 18.065 0.004 +ATOM 267 CA ARG A 139 32.406 -0.764 22.411 0.013 +ATOM 268 CB ARG A 139 30.462 0.362 24.496 0.002 +ATOM 269 CA LYS A 140 35.918 -1.313 23.687 0.000 +ATOM 270 CB LYS A 140 36.219 -2.520 25.883 0.005 +ATOM 271 CA PHE A 141 37.525 -0.997 20.263 0.044 +ATOM 272 CB PHE A 141 38.014 -0.421 18.083 0.001 +ATOM 273 CA GLU A 142 35.923 2.302 19.675 0.032 +ATOM 274 CB GLU A 142 33.979 2.794 19.958 0.027 +ATOM 275 CA GLU A 143 36.741 3.247 23.303 0.004 +ATOM 276 CB GLU A 143 36.220 2.629 25.452 0.003 +ATOM 277 CA LEU A 144 40.459 3.044 22.630 0.002 +ATOM 278 CB LEU A 144 41.791 1.717 22.226 0.001 +ATOM 279 CA VAL A 145 40.003 4.836 19.313 0.002 +ATOM 280 CB VAL A 145 39.866 4.388 18.002 0.006 +ATOM 281 CA GLN A 146 38.530 7.958 20.889 0.008 +ATOM 282 CB GLN A 146 36.776 9.044 21.807 0.002 +ATOM 283 CA THR A 147 40.871 7.921 23.871 0.024 +ATOM 284 CB THR A 147 41.548 6.978 24.698 0.003 +ATOM 285 CA ARG A 148 43.995 7.784 21.768 0.026 +ATOM 286 CB ARG A 148 44.368 6.170 19.464 0.005 +ATOM 287 CA ASN A 149 42.470 9.976 19.108 0.012 +ATOM 288 CB ASN A 149 41.837 9.442 17.666 0.004 +ATOM 289 CA GLN A 150 42.198 12.718 21.678 0.001 +ATOM 290 CB GLN A 150 40.427 12.234 23.027 0.001 +ATOM 291 CA GLY A 151 45.879 12.199 22.565 0.003 +ATOM 292 CA ASP A 152 46.919 12.629 18.951 0.003 +ATOM 293 CB ASP A 152 47.079 12.210 17.292 0.002 +ATOM 294 CA HIS A 153 45.190 15.998 19.189 0.001 +ATOM 295 CB HIS A 153 43.930 17.643 19.671 0.001 +ATOM 296 CA LEU A 154 47.081 16.567 22.427 0.003 +ATOM 297 CB LEU A 154 46.842 16.242 24.338 0.001 +ATOM 298 CA LEU A 155 50.336 15.480 20.809 0.002 +ATOM 299 CB LEU A 155 51.615 14.153 20.332 0.005 +ATOM 300 CA HIS A 156 49.725 17.611 17.719 0.004 +ATOM 301 CB HIS A 156 49.300 17.847 15.641 0.002 +ATOM 302 CA SER A 157 48.384 20.594 19.665 0.011 +ATOM 303 CB SER A 157 47.291 20.667 19.900 0.000 +ATOM 304 CA THR A 158 51.147 20.487 22.242 0.003 +ATOM 305 CB THR A 158 51.552 20.801 23.499 0.010 +ATOM 306 CA ARG A 159 53.941 19.787 19.776 0.095 +ATOM 307 CB ARG A 159 55.065 16.943 19.237 0.001 +ATOM 308 CA LYS A 160 53.488 23.017 17.894 0.044 +ATOM 309 CB LYS A 160 51.424 23.624 17.381 0.042 +ATOM 310 CA GLN A 161 52.112 24.878 20.993 0.012 +ATOM 311 CB GLN A 161 50.082 24.643 21.885 0.003 +ATOM 312 CA VAL A 162 55.433 24.799 22.788 0.049 +ATOM 313 CB VAL A 162 56.226 23.638 23.019 0.013 +ATOM 314 CA GLU A 163 57.161 25.647 19.585 0.051 +ATOM 315 CB GLU A 163 57.095 25.596 17.526 0.020 +ATOM 316 CA GLU A 164 55.274 28.891 19.412 0.011 +ATOM 317 CB GLU A 164 53.306 29.300 18.917 0.009 +ATOM 318 CA ALA A 165 55.930 29.594 23.072 0.001 +ATOM 319 CB ALA A 165 55.714 29.184 23.635 0.001 +ATOM 320 CA GLY A 166 59.620 29.461 22.150 0.002 +ATOM 321 CA ASP A 167 61.504 31.657 24.577 0.002 +ATOM 322 CB ASP A 167 62.918 32.199 23.804 0.002 +ATOM 323 CA LYS A 168 58.217 32.280 26.380 0.003 +ATOM 324 CB LYS A 168 56.387 33.586 25.129 0.001 +ATOM 325 CA LEU A 169 58.330 28.802 27.880 0.000 +ATOM 326 CB LEU A 169 57.730 27.028 27.417 0.000 +ATOM 327 CA PRO A 170 60.411 28.000 30.988 0.001 +ATOM 328 CB PRO A 170 59.375 28.570 31.618 0.002 +ATOM 329 CA ALA A 171 63.234 25.483 30.439 0.001 +ATOM 330 CB ALA A 171 63.962 25.648 30.567 0.021 +ATOM 331 CA ASP A 172 62.029 23.470 33.424 0.004 +ATOM 332 CB ASP A 172 62.694 24.021 34.928 0.003 +ATOM 333 CA ASP A 173 58.569 23.433 31.875 0.004 +ATOM 334 CB ASP A 173 57.768 24.717 32.656 0.003 +ATOM 335 CA LYS A 174 59.990 22.681 28.445 0.000 +ATOM 336 CB LYS A 174 60.993 23.067 26.120 0.003 +ATOM 337 CA THR A 175 61.900 19.613 29.629 0.002 +ATOM 338 CB THR A 175 63.068 19.669 30.369 0.012 +ATOM 339 CA ALA A 176 58.945 18.006 31.411 0.005 +ATOM 340 CB ALA A 176 58.621 18.266 31.996 0.009 +ATOM 341 CA ILE A 177 56.717 18.536 28.391 0.003 +ATOM 342 CB ILE A 177 56.157 19.935 29.210 0.010 +ATOM 343 CA GLU A 178 59.291 17.169 25.947 0.000 +ATOM 344 CB GLU A 178 60.219 18.676 24.469 0.005 +ATOM 345 CA SER A 179 59.623 14.002 27.988 0.009 +ATOM 346 CB SER A 179 60.348 14.168 28.892 0.010 +ATOM 347 CA ALA A 180 55.817 13.807 28.372 0.000 +ATOM 348 CB ALA A 180 55.428 14.268 28.789 0.007 +ATOM 349 CA LEU A 181 55.333 14.310 24.620 0.005 +ATOM 350 CB LEU A 181 54.915 16.072 23.923 0.001 +ATOM 351 CA THR A 182 57.820 11.546 23.886 0.005 +ATOM 352 CB THR A 182 59.208 11.503 23.875 0.006 +ATOM 353 CA ALA A 183 56.019 9.206 26.269 0.004 +ATOM 354 CB ALA A 183 55.950 9.326 26.996 0.017 +ATOM 355 CA LEU A 184 52.694 10.085 24.721 0.001 +ATOM 356 CB LEU A 184 51.120 11.203 24.581 0.005 +ATOM 357 CA GLU A 185 54.111 9.364 21.262 0.006 +ATOM 358 CB GLU A 185 55.293 10.084 19.477 0.003 +ATOM 359 CA THR A 186 55.246 5.965 22.459 0.002 +ATOM 360 CB THR A 186 56.426 5.647 23.118 0.001 +ATOM 361 CA ALA A 187 51.922 5.448 24.201 0.003 +ATOM 362 CB ALA A 187 51.650 5.857 24.756 0.002 +ATOM 363 CA LEU A 188 50.116 6.267 20.960 0.001 +ATOM 364 CB LEU A 188 49.441 8.100 20.826 0.005 +ATOM 365 CA LYS A 189 52.012 3.509 19.193 0.003 +ATOM 366 CB LYS A 189 54.135 4.425 18.120 0.002 +ATOM 367 CA GLY A 190 50.341 0.748 21.183 0.001 +ATOM 368 CA GLU A 191 47.004 -0.678 22.352 0.005 +ATOM 369 CB GLU A 191 46.494 -1.524 20.340 0.002 +ATOM 370 CA ASP A 192 46.778 0.113 26.046 0.006 +ATOM 371 CB ASP A 192 47.495 -0.078 27.596 0.013 +ATOM 372 CA LYS A 193 44.109 2.787 26.593 0.004 +ATOM 373 CB LYS A 193 41.615 3.207 27.171 0.008 +ATOM 374 CA ALA A 194 45.132 3.226 30.214 0.010 +ATOM 375 CB ALA A 194 45.117 2.693 30.726 0.011 +ATOM 376 CA ALA A 195 48.718 3.812 29.149 0.003 +ATOM 377 CB ALA A 195 49.150 3.350 28.782 0.005 +ATOM 378 CA ILE A 196 47.559 6.416 26.670 0.001 +ATOM 379 CB ILE A 196 47.026 5.765 25.113 0.001 +ATOM 380 CA GLU A 197 45.341 7.946 29.339 0.005 +ATOM 381 CB GLU A 197 43.277 6.984 29.705 0.009 +ATOM 382 CA ALA A 198 48.079 7.570 31.945 0.002 +ATOM 383 CB ALA A 198 48.577 7.037 32.094 0.006 +ATOM 384 CA LYS A 199 50.540 9.563 29.889 0.004 +ATOM 385 CB LYS A 199 52.300 8.152 28.889 0.012 +ATOM 386 CA MET A 200 47.928 11.998 28.673 0.001 +ATOM 387 CB MET A 200 46.282 11.634 27.315 0.004 +ATOM 388 CA GLN A 201 47.415 13.018 32.309 0.008 +ATOM 389 CB GLN A 201 46.859 11.868 34.157 0.002 +ATOM 390 CA GLU A 202 51.164 13.241 32.632 0.002 +ATOM 391 CB GLU A 202 53.302 12.521 32.465 0.012 +ATOM 392 CA LEU A 203 51.111 15.789 29.862 0.001 +ATOM 393 CB LEU A 203 51.048 15.591 27.946 0.001 +ATOM 394 CA ALA A 204 48.225 17.473 31.668 0.003 +ATOM 395 CB ALA A 204 47.548 17.201 31.750 0.004 +ATOM 396 CA GLN A 205 50.210 17.392 34.895 0.000 +ATOM 397 CB GLN A 205 49.561 15.601 36.122 0.002 +ATOM 398 CA VAL A 206 53.039 19.418 33.377 0.000 +ATOM 399 CB VAL A 206 53.882 18.351 33.070 0.001 +ATOM 400 CA SER A 207 51.637 21.748 30.753 0.002 +ATOM 401 CB SER A 207 51.496 21.053 29.858 0.007 +ATOM 402 CA GLN A 208 50.147 24.277 33.167 0.002 +ATOM 403 CB GLN A 208 49.242 24.552 35.230 0.003 +ATOM 404 CA LYS A 209 52.515 27.079 32.182 0.000 +ATOM 405 CB LYS A 209 53.905 29.190 32.286 0.003 +ATOM 406 CA LEU A 210 52.314 26.340 28.474 0.001 +ATOM 407 CB LEU A 210 52.237 25.575 26.712 0.001 +ATOM 408 CA MET A 211 48.505 26.435 28.562 0.005 +ATOM 409 CB MET A 211 47.936 24.456 28.145 0.001 +ATOM 410 CA GLU A 212 48.782 29.826 30.185 0.005 +ATOM 411 CB GLU A 212 50.132 31.178 31.523 0.002 +ATOM 412 CA ILE A 213 51.096 30.959 27.404 0.003 +ATOM 413 CB ILE A 213 52.857 30.985 27.763 0.001 +ATOM 414 CA ALA A 214 49.077 29.162 24.698 0.002 +ATOM 415 CB ALA A 214 48.960 28.415 24.633 0.004 +ATOM 416 CA GLN A 215 45.945 30.752 26.090 0.003 +ATOM 417 CB GLN A 215 44.528 31.768 27.475 0.000 +TER +ATOM 418 CA ASN B 1 35.840 16.778 12.902 0.001 +ATOM 419 CB ASN B 1 35.804 18.290 13.611 0.004 +ATOM 420 CA ARG B 2 36.654 13.213 11.896 0.002 +ATOM 421 CB ARG B 2 35.723 10.918 13.627 0.000 +ATOM 422 CA LEU B 3 40.004 12.687 10.193 0.002 +ATOM 423 CB LEU B 3 41.110 13.898 11.174 0.005 +ATOM 424 CA LEU B 4 40.290 9.674 7.917 0.010 +ATOM 425 CB LEU B 4 38.663 9.317 8.788 0.009 +ATOM 426 CA LEU B 5 43.744 8.819 6.593 0.003 +ATOM 427 CB LEU B 5 44.658 7.602 7.835 0.006 +ATOM 428 CA THR B 6 46.114 8.587 3.589 0.005 +ATOM 429 CB THR B 6 47.120 9.522 3.119 0.001 +ATOM 430 CA GLY B 7 47.202 5.437 1.648 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.30 ENERGY -2.45758E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.014 +ATOM 2 CB VAL A 1 2.613 0.670 -0.256 0.006 +ATOM 3 CA LEU A 2 3.618 -3.812 0.000 0.026 +ATOM 4 CB LEU A 2 2.914 -5.361 -1.007 0.000 +ATOM 5 CA LEU A 3 7.374 -3.821 0.446 0.056 +ATOM 6 CB LEU A 3 7.958 -4.587 -1.088 0.043 +ATOM 7 CA LEU A 4 10.111 -1.153 0.356 0.002 +ATOM 8 CB LEU A 4 9.750 -0.026 1.922 0.008 +ATOM 9 CA ASP A 5 13.567 -1.323 -1.235 0.002 +ATOM 10 CB ASP A 5 13.419 -0.953 -2.882 0.003 +ATOM 11 CA VAL A 6 15.994 -0.939 1.670 0.001 +ATOM 12 CB VAL A 6 15.178 -1.413 2.729 0.005 +ATOM 13 CA THR A 7 19.718 -1.115 2.476 0.000 +ATOM 14 CB THR A 7 20.462 0.027 2.791 0.001 +ATOM 15 CA PRO A 8 20.221 -4.197 4.655 0.007 +ATOM 16 CB PRO A 8 20.718 -4.695 3.483 0.001 +ATOM 17 CA LEU A 9 23.578 -3.106 6.069 0.002 +ATOM 18 CB LEU A 9 24.566 -4.733 6.365 0.001 +ATOM 19 CA SER A 10 25.248 0.191 6.945 0.012 +ATOM 20 CB SER A 10 25.259 0.352 8.070 0.003 +ATOM 21 CA LEU A 11 27.156 2.017 4.245 0.007 +ATOM 22 CB LEU A 11 26.316 1.479 2.609 0.006 +ATOM 23 CA GLY A 12 30.635 3.251 5.266 0.003 +ATOM 24 CA ILE A 13 34.014 5.031 5.355 0.030 +ATOM 25 CB ILE A 13 33.431 6.402 6.322 0.009 +ATOM 26 CA GLU A 14 37.237 4.578 7.367 0.030 +ATOM 27 CB GLU A 14 39.041 3.129 7.475 0.026 +ATOM 28 CA THR A 15 38.907 5.943 10.504 0.005 +ATOM 29 CB THR A 15 38.552 6.224 11.751 0.047 +ATOM 30 CA MET A 16 42.271 7.149 11.675 0.001 +ATOM 31 CB MET A 16 42.771 9.107 12.525 0.013 +ATOM 32 CA GLY A 17 42.951 4.078 13.786 0.002 +ATOM 33 CA GLY A 18 40.389 1.864 12.041 0.004 +ATOM 34 CA VAL A 19 36.690 2.543 12.710 0.007 +ATOM 35 CB VAL A 19 36.064 3.367 13.693 0.004 +ATOM 36 CA MET A 20 34.074 2.707 9.935 0.009 +ATOM 37 CB MET A 20 32.210 1.772 9.187 0.008 +ATOM 38 CA THR A 21 31.862 5.743 10.685 0.009 +ATOM 39 CB THR A 21 30.795 6.342 11.234 0.041 +ATOM 40 CA THR A 22 28.668 5.232 8.676 0.003 +ATOM 41 CB THR A 22 27.638 4.603 9.401 0.004 +ATOM 42 CA LEU A 23 27.177 7.596 6.088 0.005 +ATOM 43 CB LEU A 23 28.640 8.581 5.314 0.001 +ATOM 44 CA ILE A 24 24.249 5.249 5.405 0.001 +ATOM 45 CB ILE A 24 23.694 5.562 3.760 0.003 +ATOM 46 CA ALA A 25 22.369 3.476 8.184 0.003 +ATOM 47 CB ALA A 25 21.997 3.935 8.647 0.003 +ATOM 48 CA LYS A 26 20.669 0.091 8.663 0.010 +ATOM 49 CB LYS A 26 20.576 -2.006 10.144 0.002 +ATOM 50 CA ASN A 27 17.371 -0.540 6.880 0.004 +ATOM 51 CB ASN A 27 17.057 -1.758 8.007 0.002 +ATOM 52 CA THR A 28 17.450 2.893 5.231 0.006 +ATOM 53 CB THR A 28 18.412 3.884 5.449 0.001 +ATOM 54 CA THR A 29 15.057 3.108 2.276 0.002 +ATOM 55 CB THR A 29 13.749 3.452 2.544 0.006 +ATOM 56 CA ILE A 30 16.554 3.636 -1.144 0.004 +ATOM 57 CB ILE A 30 17.606 2.362 -1.727 0.004 +ATOM 58 CA PRO A 31 16.677 6.956 -3.032 0.009 +ATOM 59 CB PRO A 31 15.704 6.698 -3.901 0.010 +ATOM 60 CA THR A 32 19.196 8.258 -0.508 0.001 +ATOM 61 CB THR A 32 19.312 7.461 0.583 0.001 +ATOM 62 CA LYS A 33 21.751 11.090 -0.576 0.006 +ATOM 63 CB LYS A 33 22.573 12.853 -2.245 0.003 +ATOM 64 CA HIS A 34 23.675 11.335 2.707 0.002 +ATOM 65 CB HIS A 34 22.261 10.310 3.918 0.004 +ATOM 66 CA SER A 35 26.610 13.602 3.577 0.015 +ATOM 67 CB SER A 35 26.629 14.231 2.622 0.012 +ATOM 68 CA GLN A 36 29.651 14.080 5.835 0.011 +ATOM 69 CB GLN A 36 29.923 13.092 7.883 0.002 +ATOM 70 CA VAL A 37 32.499 16.444 6.676 0.007 +ATOM 71 CB VAL A 37 32.778 17.757 6.411 0.037 +ATOM 72 CA PHE A 38 35.789 14.769 7.611 0.012 +ATOM 73 CB PHE A 38 34.737 12.912 6.601 0.001 +ATOM 74 CA SER A 39 39.346 16.016 7.281 0.001 +ATOM 75 CB SER A 39 39.741 17.077 7.230 0.009 +ATOM 76 CA THR A 40 42.948 15.014 6.555 0.005 +ATOM 77 CB THR A 40 43.900 15.901 6.019 0.005 +ATOM 78 CA ALA A 41 44.863 13.600 9.531 0.059 +ATOM 79 CB ALA A 41 44.727 12.898 9.424 0.024 +ATOM 80 CA GLU A 42 48.229 15.202 9.102 0.067 +ATOM 81 CB GLU A 42 49.480 13.843 8.206 0.068 +ATOM 82 CA ASP A 43 50.267 18.301 8.235 0.001 +ATOM 83 CB ASP A 43 50.433 18.989 9.805 0.006 +ATOM 84 CA ASN A 44 50.657 18.523 4.464 0.002 +ATOM 85 CB ASN A 44 51.976 19.187 3.711 0.001 +ATOM 86 CA GLN A 45 48.624 15.346 3.901 0.003 +ATOM 87 CB GLN A 45 47.418 13.565 4.678 0.004 +ATOM 88 CA SER A 46 48.877 15.716 0.128 0.002 +ATOM 89 CB SER A 46 49.435 15.694 -0.849 0.015 +ATOM 90 CA ALA A 47 46.171 13.360 -1.072 0.006 +ATOM 91 CB ALA A 47 46.324 13.471 -1.785 0.007 +ATOM 92 CA VAL A 48 45.340 9.658 -1.056 0.012 +ATOM 93 CB VAL A 48 44.594 10.252 0.034 0.009 +ATOM 94 CA SER A 49 42.510 7.790 0.595 0.032 +ATOM 95 CB SER A 49 42.983 6.860 1.055 0.003 +ATOM 96 CA ILE A 50 39.060 6.199 0.752 0.017 +ATOM 97 CB ILE A 50 38.007 7.466 0.189 0.007 +ATOM 98 CA HIS A 51 37.912 2.595 1.400 0.036 +ATOM 99 CB HIS A 51 38.472 0.895 2.679 0.016 +ATOM 100 CA VAL A 52 34.209 1.784 1.260 0.003 +ATOM 101 CB VAL A 52 33.227 2.401 0.506 0.013 +ATOM 102 CA LEU A 53 32.661 -0.608 3.742 0.009 +ATOM 103 CB LEU A 53 34.062 -1.112 4.983 0.000 +ATOM 104 CA GLN A 54 29.198 -2.212 3.877 0.012 +ATOM 105 CB GLN A 54 27.776 -3.752 2.936 0.003 +ATOM 106 CA GLY A 55 28.417 -2.649 7.568 0.007 +ATOM 107 CA GLU A 56 27.797 -3.276 11.233 0.002 +ATOM 108 CB GLU A 56 25.565 -2.925 11.145 0.005 +ATOM 109 CA ARG A 57 31.273 -3.578 12.712 0.001 +ATOM 110 CB ARG A 57 32.082 -6.230 13.953 0.002 +ATOM 111 CA LYS A 58 33.036 -0.619 14.244 0.004 +ATOM 112 CB LYS A 58 31.186 -0.343 15.905 0.004 +ATOM 113 CA ARG A 59 36.468 -2.088 13.471 0.003 +ATOM 114 CB ARG A 59 38.604 -3.680 15.012 0.005 +ATOM 115 CA ALA A 60 36.643 -1.286 9.750 0.004 +ATOM 116 CB ALA A 60 37.027 -0.714 9.460 0.025 +ATOM 117 CA ALA A 61 38.538 -4.508 9.096 0.004 +ATOM 118 CB ALA A 61 39.198 -4.424 9.423 0.002 +ATOM 119 CA ASP A 62 35.506 -6.399 10.301 0.001 +ATOM 120 CB ASP A 62 36.005 -6.614 11.943 0.002 +ATOM 121 CA ASN A 63 33.207 -4.990 7.644 0.006 +ATOM 122 CB ASN A 63 32.627 -3.706 8.603 0.002 +ATOM 123 CA LYS A 64 33.055 -5.891 3.937 0.005 +ATOM 124 CB LYS A 64 32.308 -7.026 1.801 0.007 +ATOM 125 CA SER A 65 35.258 -3.509 1.928 0.003 +ATOM 126 CB SER A 65 36.333 -3.567 1.540 0.003 +ATOM 127 CA LEU A 66 33.286 -2.647 -1.204 0.005 +ATOM 128 CB LEU A 66 31.453 -2.634 -0.622 0.001 +ATOM 129 CA GLY A 67 36.160 -0.760 -2.815 0.001 +ATOM 130 CA GLN A 68 38.919 1.868 -2.744 0.005 +ATOM 131 CB GLN A 68 40.694 1.848 -1.370 0.001 +ATOM 132 CA PHE A 69 39.360 5.545 -3.602 0.003 +ATOM 133 CB PHE A 69 37.676 6.916 -4.357 0.002 +ATOM 134 CA ASN A 70 41.857 8.367 -4.091 0.006 +ATOM 135 CB ASN A 70 43.219 7.512 -3.619 0.002 +ATOM 136 CA LEU A 71 41.208 12.078 -4.552 0.013 +ATOM 137 CB LEU A 71 40.327 13.701 -3.932 0.003 +ATOM 138 CA ASP A 72 44.512 13.965 -4.810 0.023 +ATOM 139 CB ASP A 72 45.438 13.474 -6.186 0.001 +ATOM 140 CA GLY A 73 46.042 17.431 -4.982 0.003 +ATOM 141 CA ILE A 74 45.254 18.980 -1.536 0.008 +ATOM 142 CB ILE A 74 46.085 18.568 -0.029 0.004 +ATOM 143 CA ASN A 75 46.890 22.365 -1.057 0.002 +ATOM 144 CB ASN A 75 46.245 23.071 -2.444 0.005 +ATOM 145 CA PRO A 76 49.294 22.357 1.926 0.001 +ATOM 146 CB PRO A 76 50.035 22.942 0.957 0.003 +ATOM 147 CA ALA A 77 47.329 22.931 5.124 0.002 +ATOM 148 CB ALA A 77 46.612 22.919 5.005 0.009 +ATOM 149 CA PRO A 78 47.506 22.083 8.808 0.009 +ATOM 150 CB PRO A 78 47.249 23.357 8.898 0.002 +ATOM 151 CA ARG A 79 45.785 18.997 10.202 0.012 +ATOM 152 CB ARG A 79 45.716 17.118 12.615 0.001 +ATOM 153 CA GLY A 80 42.017 18.960 10.332 0.007 +ATOM 154 CA MET A 81 41.521 22.060 8.149 0.001 +ATOM 155 CB MET A 81 42.447 23.896 8.789 0.000 +ATOM 156 CA PRO A 82 40.733 20.727 4.655 0.003 +ATOM 157 CB PRO A 82 42.016 20.471 4.583 0.015 +ATOM 158 CA GLN A 83 37.068 19.850 4.413 0.020 +ATOM 159 CB GLN A 83 36.345 21.962 4.187 0.009 +ATOM 160 CA ILE A 84 36.584 17.670 1.356 0.007 +ATOM 161 CB ILE A 84 37.817 16.435 1.153 0.007 +ATOM 162 CA GLU A 85 32.939 16.789 0.732 0.002 +ATOM 163 CB GLU A 85 30.875 17.660 0.346 0.001 +ATOM 164 CA VAL A 86 30.989 13.548 0.825 0.009 +ATOM 165 CB VAL A 86 31.514 12.373 0.325 0.005 +ATOM 166 CA THR A 87 27.836 12.021 -0.600 0.014 +ATOM 167 CB THR A 87 27.264 12.962 -1.331 0.026 +ATOM 168 CA PHE A 88 26.891 8.361 -0.337 0.018 +ATOM 169 CB PHE A 88 28.427 6.980 0.754 0.005 +ATOM 170 CA ASP A 89 24.261 8.289 -3.085 0.004 +ATOM 171 CB ASP A 89 23.600 9.242 -4.307 0.001 +ATOM 172 CA ILE A 90 22.047 5.281 -3.752 0.004 +ATOM 173 CB ILE A 90 22.215 4.036 -2.508 0.002 +ATOM 174 CA ASP A 91 19.758 5.728 -6.733 0.007 +ATOM 175 CB ASP A 91 20.539 5.180 -8.189 0.001 +ATOM 176 CA ALA A 92 16.516 3.920 -7.609 0.002 +ATOM 177 CB ALA A 92 16.032 4.204 -8.106 0.004 +ATOM 178 CA ASP A 93 18.371 1.224 -9.553 0.009 +ATOM 179 CB ASP A 93 18.449 1.707 -11.204 0.005 +ATOM 180 CA GLY A 94 20.240 0.269 -6.357 0.005 +ATOM 181 CA ILE A 95 23.409 2.055 -7.477 0.002 +ATOM 182 CB ILE A 95 23.725 1.852 -9.217 0.003 +ATOM 183 CA LEU A 96 25.912 3.276 -4.844 0.011 +ATOM 184 CB LEU A 96 26.810 3.259 -3.137 0.008 +ATOM 185 CA HIS A 97 27.722 6.398 -6.104 0.007 +ATOM 186 CB HIS A 97 26.497 6.596 -7.865 0.003 +ATOM 187 CA VAL A 98 30.547 7.902 -3.993 0.003 +ATOM 188 CB VAL A 98 31.280 7.374 -2.956 0.008 +ATOM 189 CA SER A 99 32.174 11.306 -4.373 0.005 +ATOM 190 CB SER A 99 31.674 12.048 -5.084 0.003 +ATOM 191 CA ALA A 100 34.938 13.729 -3.459 0.002 +ATOM 192 CB ALA A 100 35.518 13.949 -3.895 0.012 +ATOM 193 CA LYS A 101 35.320 17.506 -2.995 0.003 +ATOM 194 CB LYS A 101 33.301 18.436 -4.214 0.001 +ATOM 195 CA ASP A 102 36.145 21.177 -3.449 0.002 +ATOM 196 CB ASP A 102 36.828 22.715 -3.794 0.004 +ATOM 197 CA LYS A 103 35.592 23.616 -0.576 0.009 +ATOM 198 CB LYS A 103 33.823 22.228 0.492 0.005 +ATOM 199 CA ASN A 104 39.136 24.488 -1.757 0.008 +ATOM 200 CB ASN A 104 40.851 24.875 -1.622 0.006 +ATOM 201 CA SER A 105 40.462 23.189 -5.039 0.003 +ATOM 202 CB SER A 105 41.179 22.562 -5.674 0.017 +ATOM 203 CA GLY A 106 37.664 21.949 -7.251 0.008 +ATOM 204 CA LYS A 107 38.763 18.289 -7.259 0.002 +ATOM 205 CB LYS A 107 41.220 18.558 -7.901 0.001 +ATOM 206 CA GLU A 108 36.162 15.547 -7.730 0.007 +ATOM 207 CB GLU A 108 33.969 15.084 -7.574 0.002 +ATOM 208 CA GLN A 109 36.719 11.788 -7.421 0.014 +ATOM 209 CB GLN A 109 38.650 11.275 -8.368 0.009 +ATOM 210 CA LYS A 110 34.077 9.156 -8.255 0.006 +ATOM 211 CB LYS A 110 31.803 10.163 -8.859 0.007 +ATOM 212 CA ILE A 111 33.503 5.486 -7.328 0.001 +ATOM 213 CB ILE A 111 34.046 4.449 -5.976 0.001 +ATOM 214 CA THR A 112 30.349 3.728 -8.559 0.003 +ATOM 215 CB THR A 112 29.637 4.164 -9.661 0.010 +ATOM 216 CA ILE A 113 29.287 0.333 -7.245 0.000 +ATOM 217 CB ILE A 113 29.979 0.340 -5.616 0.002 +ATOM 218 CA LYS A 114 26.723 -2.094 -8.665 0.002 +ATOM 219 CB LYS A 114 27.853 -3.872 -10.109 0.003 +ATOM 220 CA ALA A 115 23.671 -2.964 -6.547 0.003 +ATOM 221 CB ALA A 115 23.085 -2.737 -6.926 0.004 +ATOM 222 CA SER A 116 24.647 -6.624 -6.624 0.001 +ATOM 223 CB SER A 116 25.075 -7.019 -7.628 0.002 +ATOM 224 CA SER A 117 27.999 -5.868 -4.944 0.002 +ATOM 225 CB SER A 117 28.701 -5.187 -5.535 0.001 +ATOM 226 CA GLY A 118 28.328 -6.136 -1.147 0.006 +ATOM 227 CA LEU A 119 27.527 -9.115 1.110 0.014 +ATOM 228 CB LEU A 119 28.294 -8.951 2.878 0.004 +ATOM 229 CA ASN A 120 25.010 -11.836 0.171 0.096 +ATOM 230 CB ASN A 120 25.430 -13.463 0.280 0.003 +ATOM 231 CA GLU A 121 21.934 -12.147 2.268 0.091 +ATOM 232 CB GLU A 121 20.229 -13.016 1.477 0.034 +ATOM 233 CA ASP A 122 23.429 -14.957 4.285 0.008 +ATOM 234 CB ASP A 122 22.889 -16.543 3.893 0.002 +ATOM 235 CA GLU A 123 26.616 -12.950 4.946 0.012 +ATOM 236 CB GLU A 123 27.821 -13.203 2.977 0.012 +ATOM 237 CA ILE A 124 24.422 -9.936 5.683 0.030 +ATOM 238 CB ILE A 124 23.089 -9.502 4.605 0.009 +ATOM 239 CA GLN A 125 22.730 -11.977 8.310 0.042 +ATOM 240 CB GLN A 125 21.517 -13.675 8.117 0.049 +ATOM 241 CA LYS A 126 26.198 -12.917 9.580 0.017 +ATOM 242 CB LYS A 126 28.573 -13.986 9.452 0.005 +ATOM 243 CA MET A 127 27.025 -9.189 9.635 0.020 +ATOM 244 CB MET A 127 29.074 -9.494 9.510 0.015 +ATOM 245 CA VAL A 128 24.252 -8.802 12.177 0.004 +ATOM 246 CB VAL A 128 22.832 -8.603 11.950 0.003 +ATOM 247 CA ARG A 129 24.957 -12.126 13.880 0.011 +ATOM 248 CB ARG A 129 24.164 -14.653 12.365 0.002 +ATOM 249 CA ASP A 130 28.569 -11.197 14.645 0.011 +ATOM 250 CB ASP A 130 29.557 -12.205 13.673 0.001 +ATOM 251 CA ALA A 131 27.937 -7.524 15.274 0.076 +ATOM 252 CB ALA A 131 27.584 -7.129 14.782 0.013 +ATOM 253 CA GLU A 132 25.866 -8.274 18.272 0.072 +ATOM 254 CB GLU A 132 23.945 -9.025 18.024 0.027 +ATOM 255 CA ALA A 133 28.250 -10.980 19.308 0.010 +ATOM 256 CB ALA A 133 28.330 -11.632 18.965 0.014 +ATOM 257 CA ASN A 134 31.113 -8.439 19.635 0.019 +ATOM 258 CB ASN A 134 31.819 -9.513 18.485 0.014 +ATOM 259 CA ALA A 135 28.918 -5.488 20.588 0.038 +ATOM 260 CB ALA A 135 28.210 -5.554 20.699 0.026 +ATOM 261 CA GLU A 136 30.872 -4.921 23.699 0.034 +ATOM 262 CB GLU A 136 31.189 -6.400 25.137 0.034 +ATOM 263 CA ALA A 137 34.129 -5.530 21.834 0.009 +ATOM 264 CB ALA A 137 34.326 -6.136 21.488 0.026 +ATOM 265 CA ASP A 138 33.176 -2.808 19.363 0.012 +ATOM 266 CB ASP A 138 32.579 -3.750 18.071 0.004 +ATOM 267 CA ARG A 139 32.410 -0.721 22.430 0.018 +ATOM 268 CB ARG A 139 30.473 0.400 24.496 0.002 +ATOM 269 CA LYS A 140 35.923 -1.268 23.695 0.002 +ATOM 270 CB LYS A 140 36.223 -2.480 25.898 0.006 +ATOM 271 CA PHE A 141 37.541 -0.980 20.266 0.076 +ATOM 272 CB PHE A 141 38.021 -0.399 18.088 0.001 +ATOM 273 CA GLU A 142 35.970 2.327 19.674 0.045 +ATOM 274 CB GLU A 142 33.972 2.832 19.964 0.050 +ATOM 275 CA GLU A 143 36.748 3.279 23.311 0.004 +ATOM 276 CB GLU A 143 36.228 2.669 25.445 0.005 +ATOM 277 CA LEU A 144 40.463 3.080 22.629 0.002 +ATOM 278 CB LEU A 144 41.802 1.748 22.228 0.001 +ATOM 279 CA VAL A 145 40.013 4.865 19.301 0.001 +ATOM 280 CB VAL A 145 39.871 4.418 17.992 0.007 +ATOM 281 CA GLN A 146 38.538 7.988 20.878 0.009 +ATOM 282 CB GLN A 146 36.784 9.073 21.797 0.002 +ATOM 283 CA THR A 147 40.879 7.944 23.873 0.037 +ATOM 284 CB THR A 147 41.551 7.019 24.688 0.004 +ATOM 285 CA ARG A 148 44.003 7.848 21.773 0.035 +ATOM 286 CB ARG A 148 44.377 6.198 19.448 0.007 +ATOM 287 CA ASN A 149 42.480 9.996 19.101 0.010 +ATOM 288 CB ASN A 149 41.842 9.470 17.649 0.005 +ATOM 289 CA GLN A 150 42.208 12.744 21.666 0.002 +ATOM 290 CB GLN A 150 40.438 12.269 23.005 0.001 +ATOM 291 CA GLY A 151 45.886 12.240 22.543 0.002 +ATOM 292 CA ASP A 152 46.938 12.649 18.929 0.003 +ATOM 293 CB ASP A 152 47.090 12.235 17.276 0.002 +ATOM 294 CA HIS A 153 45.199 16.028 19.162 0.001 +ATOM 295 CB HIS A 153 43.939 17.670 19.639 0.001 +ATOM 296 CA LEU A 154 47.084 16.600 22.403 0.004 +ATOM 297 CB LEU A 154 46.848 16.278 24.310 0.001 +ATOM 298 CA LEU A 155 50.340 15.509 20.785 0.004 +ATOM 299 CB LEU A 155 51.619 14.181 20.313 0.004 +ATOM 300 CA HIS A 156 49.726 17.635 17.685 0.003 +ATOM 301 CB HIS A 156 49.311 17.871 15.611 0.002 +ATOM 302 CA SER A 157 48.391 20.623 19.624 0.012 +ATOM 303 CB SER A 157 47.299 20.695 19.864 0.000 +ATOM 304 CA THR A 158 51.161 20.533 22.196 0.004 +ATOM 305 CB THR A 158 51.563 20.839 23.473 0.013 +ATOM 306 CA ARG A 159 53.948 19.798 19.742 0.159 +ATOM 307 CB ARG A 159 55.071 16.971 19.210 0.001 +ATOM 308 CA LYS A 160 53.552 23.024 17.885 0.080 +ATOM 309 CB LYS A 160 51.409 23.652 17.338 0.076 +ATOM 310 CA GLN A 161 52.108 24.909 20.935 0.017 +ATOM 311 CB GLN A 161 50.087 24.679 21.839 0.003 +ATOM 312 CA VAL A 162 55.437 24.814 22.760 0.076 +ATOM 313 CB VAL A 162 56.227 23.665 22.972 0.012 +ATOM 314 CA GLU A 163 57.183 25.673 19.569 0.081 +ATOM 315 CB GLU A 163 57.108 25.614 17.465 0.036 +ATOM 316 CA GLU A 164 55.304 28.913 19.367 0.018 +ATOM 317 CB GLU A 164 53.303 29.329 18.864 0.021 +ATOM 318 CA ALA A 165 55.939 29.625 23.010 0.001 +ATOM 319 CB ALA A 165 55.724 29.216 23.584 0.002 +ATOM 320 CA GLY A 166 59.631 29.502 22.103 0.002 +ATOM 321 CA ASP A 167 61.515 31.682 24.520 0.002 +ATOM 322 CB ASP A 167 62.929 32.232 23.748 0.002 +ATOM 323 CA LYS A 168 58.217 32.329 26.314 0.003 +ATOM 324 CB LYS A 168 56.397 33.622 25.069 0.001 +ATOM 325 CA LEU A 169 58.341 28.846 27.836 0.000 +ATOM 326 CB LEU A 169 57.737 27.070 27.369 0.000 +ATOM 327 CA PRO A 170 60.419 28.052 30.933 0.001 +ATOM 328 CB PRO A 170 59.381 28.624 31.567 0.001 +ATOM 329 CA ALA A 171 63.238 25.529 30.398 0.001 +ATOM 330 CB ALA A 171 63.970 25.709 30.515 0.019 +ATOM 331 CA ASP A 172 62.040 23.526 33.386 0.005 +ATOM 332 CB ASP A 172 62.704 24.074 34.888 0.003 +ATOM 333 CA ASP A 173 58.582 23.482 31.841 0.003 +ATOM 334 CB ASP A 173 57.781 24.768 32.610 0.003 +ATOM 335 CA LYS A 174 59.999 22.721 28.405 0.001 +ATOM 336 CB LYS A 174 61.005 23.107 26.083 0.003 +ATOM 337 CA THR A 175 61.905 19.668 29.594 0.002 +ATOM 338 CB THR A 175 63.082 19.723 30.329 0.010 +ATOM 339 CA ALA A 176 58.960 18.053 31.387 0.005 +ATOM 340 CB ALA A 176 58.627 18.311 31.972 0.010 +ATOM 341 CA ILE A 177 56.726 18.578 28.362 0.002 +ATOM 342 CB ILE A 177 56.161 19.988 29.181 0.013 +ATOM 343 CA GLU A 178 59.307 17.211 25.920 0.001 +ATOM 344 CB GLU A 178 60.231 18.713 24.443 0.005 +ATOM 345 CA SER A 179 59.619 14.045 27.964 0.007 +ATOM 346 CB SER A 179 60.347 14.207 28.868 0.015 +ATOM 347 CA ALA A 180 55.820 13.852 28.345 0.000 +ATOM 348 CB ALA A 180 55.428 14.313 28.764 0.006 +ATOM 349 CA LEU A 181 55.347 14.348 24.600 0.005 +ATOM 350 CB LEU A 181 54.926 16.107 23.894 0.001 +ATOM 351 CA THR A 182 57.831 11.576 23.873 0.005 +ATOM 352 CB THR A 182 59.219 11.536 23.863 0.005 +ATOM 353 CA ALA A 183 56.026 9.239 26.252 0.003 +ATOM 354 CB ALA A 183 55.949 9.362 26.988 0.013 +ATOM 355 CA LEU A 184 52.703 10.119 24.706 0.002 +ATOM 356 CB LEU A 184 51.134 11.238 24.564 0.004 +ATOM 357 CA GLU A 185 54.119 9.398 21.239 0.004 +ATOM 358 CB GLU A 185 55.305 10.113 19.465 0.003 +ATOM 359 CA THR A 186 55.249 5.998 22.447 0.002 +ATOM 360 CB THR A 186 56.434 5.678 23.111 0.001 +ATOM 361 CA ALA A 187 51.936 5.476 24.194 0.002 +ATOM 362 CB ALA A 187 51.660 5.893 24.745 0.002 +ATOM 363 CA LEU A 188 50.116 6.296 20.950 0.002 +ATOM 364 CB LEU A 188 49.444 8.134 20.812 0.004 +ATOM 365 CA LYS A 189 52.027 3.542 19.186 0.003 +ATOM 366 CB LYS A 189 54.143 4.452 18.113 0.002 +ATOM 367 CA GLY A 190 50.353 0.771 21.185 0.001 +ATOM 368 CA GLU A 191 47.012 -0.641 22.360 0.006 +ATOM 369 CB GLU A 191 46.499 -1.496 20.343 0.003 +ATOM 370 CA ASP A 192 46.778 0.159 26.049 0.008 +ATOM 371 CB ASP A 192 47.497 -0.026 27.599 0.013 +ATOM 372 CA LYS A 193 44.112 2.831 26.592 0.003 +ATOM 373 CB LYS A 193 41.633 3.247 27.165 0.011 +ATOM 374 CA ALA A 194 45.148 3.282 30.214 0.010 +ATOM 375 CB ALA A 194 45.126 2.751 30.730 0.011 +ATOM 376 CA ALA A 195 48.731 3.864 29.150 0.005 +ATOM 377 CB ALA A 195 49.165 3.393 28.782 0.006 +ATOM 378 CA ILE A 196 47.569 6.461 26.661 0.001 +ATOM 379 CB ILE A 196 47.035 5.803 25.108 0.001 +ATOM 380 CA GLU A 197 45.342 7.991 29.332 0.004 +ATOM 381 CB GLU A 197 43.293 7.038 29.694 0.011 +ATOM 382 CA ALA A 198 48.091 7.634 31.924 0.001 +ATOM 383 CB ALA A 198 48.585 7.095 32.080 0.004 +ATOM 384 CA LYS A 199 50.553 9.599 29.882 0.002 +ATOM 385 CB LYS A 199 52.315 8.191 28.870 0.018 +ATOM 386 CA MET A 200 47.926 12.046 28.644 0.001 +ATOM 387 CB MET A 200 46.289 11.672 27.293 0.003 +ATOM 388 CA GLN A 201 47.428 13.068 32.300 0.006 +ATOM 389 CB GLN A 201 46.870 11.920 34.137 0.002 +ATOM 390 CA GLU A 202 51.178 13.303 32.609 0.002 +ATOM 391 CB GLU A 202 53.304 12.577 32.438 0.009 +ATOM 392 CA LEU A 203 51.116 15.835 29.835 0.001 +ATOM 393 CB LEU A 203 51.056 15.635 27.917 0.001 +ATOM 394 CA ALA A 204 48.239 17.520 31.633 0.004 +ATOM 395 CB ALA A 204 47.554 17.246 31.721 0.004 +ATOM 396 CA GLN A 205 50.220 17.443 34.869 0.001 +ATOM 397 CB GLN A 205 49.568 15.664 36.094 0.002 +ATOM 398 CA VAL A 206 53.044 19.478 33.343 0.001 +ATOM 399 CB VAL A 206 53.889 18.406 33.041 0.001 +ATOM 400 CA SER A 207 51.648 21.792 30.712 0.001 +ATOM 401 CB SER A 207 51.510 21.094 29.817 0.007 +ATOM 402 CA GLN A 208 50.152 24.335 33.134 0.003 +ATOM 403 CB GLN A 208 49.255 24.611 35.189 0.002 +ATOM 404 CA LYS A 209 52.521 27.132 32.128 0.001 +ATOM 405 CB LYS A 209 53.912 29.246 32.230 0.003 +ATOM 406 CA LEU A 210 52.320 26.383 28.430 0.001 +ATOM 407 CB LEU A 210 52.245 25.618 26.664 0.001 +ATOM 408 CA MET A 211 48.516 26.487 28.515 0.012 +ATOM 409 CB MET A 211 47.946 24.498 28.098 0.002 +ATOM 410 CA GLU A 212 48.798 29.879 30.140 0.006 +ATOM 411 CB GLU A 212 50.136 31.228 31.464 0.004 +ATOM 412 CA ILE A 213 51.109 30.993 27.347 0.004 +ATOM 413 CB ILE A 213 52.868 31.027 27.706 0.001 +ATOM 414 CA ALA A 214 49.083 29.196 24.648 0.002 +ATOM 415 CB ALA A 214 48.967 28.457 24.587 0.005 +ATOM 416 CA GLN A 215 45.949 30.791 26.039 0.003 +ATOM 417 CB GLN A 215 44.537 31.810 27.418 0.000 +TER +ATOM 418 CA ASN B 1 35.847 16.796 12.875 0.001 +ATOM 419 CB ASN B 1 35.816 18.310 13.580 0.004 +ATOM 420 CA ARG B 2 36.659 13.222 11.876 0.002 +ATOM 421 CB ARG B 2 35.730 10.933 13.610 0.000 +ATOM 422 CA LEU B 3 40.010 12.695 10.175 0.004 +ATOM 423 CB LEU B 3 41.120 13.914 11.158 0.010 +ATOM 424 CA LEU B 4 40.305 9.683 7.890 0.017 +ATOM 425 CB LEU B 4 38.662 9.326 8.769 0.014 +ATOM 426 CA LEU B 5 43.762 8.824 6.577 0.007 +ATOM 427 CB LEU B 5 44.666 7.612 7.819 0.006 +ATOM 428 CA THR B 6 46.126 8.581 3.584 0.008 +ATOM 429 CB THR B 6 47.128 9.513 3.106 0.003 +ATOM 430 CA GLY B 7 47.198 5.442 1.644 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.40 ENERGY -3.13003E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.016 +ATOM 2 CB VAL A 1 2.622 0.663 -0.247 0.006 +ATOM 3 CA LEU A 2 3.617 -3.823 0.000 0.033 +ATOM 4 CB LEU A 2 2.921 -5.367 -0.989 0.001 +ATOM 5 CA LEU A 3 7.377 -3.810 0.501 0.065 +ATOM 6 CB LEU A 3 7.978 -4.604 -1.090 0.056 +ATOM 7 CA LEU A 4 10.116 -1.146 0.361 0.002 +ATOM 8 CB LEU A 4 9.754 -0.033 1.922 0.008 +ATOM 9 CA ASP A 5 13.576 -1.336 -1.231 0.001 +ATOM 10 CB ASP A 5 13.423 -0.970 -2.876 0.003 +ATOM 11 CA VAL A 6 16.002 -0.940 1.673 0.001 +ATOM 12 CB VAL A 6 15.183 -1.415 2.741 0.004 +ATOM 13 CA THR A 7 19.721 -1.112 2.483 0.000 +ATOM 14 CB THR A 7 20.469 0.030 2.796 0.001 +ATOM 15 CA PRO A 8 20.234 -4.196 4.668 0.004 +ATOM 16 CB PRO A 8 20.728 -4.692 3.502 0.002 +ATOM 17 CA LEU A 9 23.582 -3.107 6.085 0.002 +ATOM 18 CB LEU A 9 24.576 -4.725 6.380 0.001 +ATOM 19 CA SER A 10 25.261 0.207 6.938 0.011 +ATOM 20 CB SER A 10 25.269 0.361 8.073 0.004 +ATOM 21 CA LEU A 11 27.169 2.028 4.238 0.009 +ATOM 22 CB LEU A 11 26.325 1.482 2.602 0.007 +ATOM 23 CA GLY A 12 30.652 3.263 5.261 0.003 +ATOM 24 CA ILE A 13 34.016 5.032 5.359 0.024 +ATOM 25 CB ILE A 13 33.440 6.408 6.319 0.009 +ATOM 26 CA GLU A 14 37.239 4.571 7.331 0.042 +ATOM 27 CB GLU A 14 39.037 3.147 7.461 0.026 +ATOM 28 CA THR A 15 38.930 5.962 10.490 0.004 +ATOM 29 CB THR A 15 38.559 6.250 11.762 0.052 +ATOM 30 CA MET A 16 42.276 7.167 11.661 0.002 +ATOM 31 CB MET A 16 42.777 9.121 12.506 0.011 +ATOM 32 CA GLY A 17 42.964 4.119 13.779 0.001 +ATOM 33 CA GLY A 18 40.391 1.880 12.044 0.002 +ATOM 34 CA VAL A 19 36.698 2.580 12.698 0.007 +ATOM 35 CB VAL A 19 36.075 3.401 13.688 0.004 +ATOM 36 CA MET A 20 34.077 2.702 9.932 0.015 +ATOM 37 CB MET A 20 32.226 1.784 9.188 0.007 +ATOM 38 CA THR A 21 31.878 5.772 10.660 0.012 +ATOM 39 CB THR A 21 30.787 6.374 11.226 0.042 +ATOM 40 CA THR A 22 28.682 5.248 8.671 0.003 +ATOM 41 CB THR A 22 27.643 4.616 9.391 0.004 +ATOM 42 CA LEU A 23 27.181 7.601 6.080 0.004 +ATOM 43 CB LEU A 23 28.646 8.588 5.295 0.001 +ATOM 44 CA ILE A 24 24.253 5.253 5.397 0.001 +ATOM 45 CB ILE A 24 23.704 5.561 3.750 0.003 +ATOM 46 CA ALA A 25 22.378 3.492 8.182 0.006 +ATOM 47 CB ALA A 25 22.006 3.955 8.641 0.002 +ATOM 48 CA LYS A 26 20.666 0.103 8.671 0.009 +ATOM 49 CB LYS A 26 20.585 -1.982 10.152 0.003 +ATOM 50 CA ASN A 27 17.382 -0.535 6.896 0.002 +ATOM 51 CB ASN A 27 17.069 -1.746 8.015 0.002 +ATOM 52 CA THR A 28 17.459 2.900 5.225 0.002 +ATOM 53 CB THR A 28 18.422 3.893 5.441 0.001 +ATOM 54 CA THR A 29 15.068 3.110 2.263 0.001 +ATOM 55 CB THR A 29 13.755 3.453 2.532 0.004 +ATOM 56 CA ILE A 30 16.564 3.623 -1.135 0.002 +ATOM 57 CB ILE A 30 17.616 2.355 -1.725 0.002 +ATOM 58 CA PRO A 31 16.683 6.954 -3.049 0.008 +ATOM 59 CB PRO A 31 15.706 6.685 -3.921 0.010 +ATOM 60 CA THR A 32 19.198 8.253 -0.531 0.003 +ATOM 61 CB THR A 32 19.321 7.459 0.569 0.001 +ATOM 62 CA LYS A 33 21.765 11.090 -0.595 0.004 +ATOM 63 CB LYS A 33 22.579 12.836 -2.271 0.004 +ATOM 64 CA HIS A 34 23.682 11.336 2.691 0.001 +ATOM 65 CB HIS A 34 22.270 10.318 3.892 0.004 +ATOM 66 CA SER A 35 26.618 13.601 3.546 0.017 +ATOM 67 CB SER A 35 26.640 14.239 2.583 0.012 +ATOM 68 CA GLN A 36 29.660 14.070 5.817 0.015 +ATOM 69 CB GLN A 36 29.933 13.102 7.854 0.002 +ATOM 70 CA VAL A 37 32.499 16.459 6.642 0.012 +ATOM 71 CB VAL A 37 32.788 17.788 6.371 0.051 +ATOM 72 CA PHE A 38 35.793 14.766 7.566 0.017 +ATOM 73 CB PHE A 38 34.745 12.920 6.571 0.001 +ATOM 74 CA SER A 39 39.360 16.022 7.247 0.002 +ATOM 75 CB SER A 39 39.754 17.093 7.200 0.011 +ATOM 76 CA THR A 40 42.956 15.035 6.524 0.006 +ATOM 77 CB THR A 40 43.906 15.917 5.986 0.004 +ATOM 78 CA ALA A 41 44.860 13.616 9.500 0.084 +ATOM 79 CB ALA A 41 44.734 12.899 9.399 0.031 +ATOM 80 CA GLU A 42 48.221 15.262 9.090 0.086 +ATOM 81 CB GLU A 42 49.506 13.843 8.159 0.089 +ATOM 82 CA ASP A 43 50.287 18.320 8.201 0.000 +ATOM 83 CB ASP A 43 50.446 19.001 9.761 0.007 +ATOM 84 CA ASN A 44 50.659 18.525 4.415 0.005 +ATOM 85 CB ASN A 44 51.983 19.191 3.666 0.001 +ATOM 86 CA GLN A 45 48.628 15.350 3.875 0.004 +ATOM 87 CB GLN A 45 47.427 13.575 4.653 0.004 +ATOM 88 CA SER A 46 48.889 15.714 0.096 0.003 +ATOM 89 CB SER A 46 49.452 15.689 -0.893 0.018 +ATOM 90 CA ALA A 47 46.178 13.356 -1.097 0.007 +ATOM 91 CB ALA A 47 46.332 13.454 -1.813 0.005 +ATOM 92 CA VAL A 48 45.342 9.657 -1.071 0.014 +ATOM 93 CB VAL A 48 44.609 10.242 0.006 0.012 +ATOM 94 CA SER A 49 42.514 7.768 0.591 0.041 +ATOM 95 CB SER A 49 42.993 6.857 1.048 0.005 +ATOM 96 CA ILE A 50 39.060 6.178 0.734 0.023 +ATOM 97 CB ILE A 50 38.008 7.459 0.171 0.008 +ATOM 98 CA HIS A 51 37.949 2.591 1.408 0.041 +ATOM 99 CB HIS A 51 38.480 0.908 2.676 0.019 +ATOM 100 CA VAL A 52 34.224 1.771 1.261 0.002 +ATOM 101 CB VAL A 52 33.230 2.402 0.495 0.017 +ATOM 102 CA LEU A 53 32.667 -0.603 3.749 0.010 +ATOM 103 CB LEU A 53 34.070 -1.107 4.990 0.001 +ATOM 104 CA GLN A 54 29.201 -2.215 3.867 0.014 +ATOM 105 CB GLN A 54 27.789 -3.753 2.948 0.003 +ATOM 106 CA GLY A 55 28.425 -2.644 7.581 0.006 +ATOM 107 CA GLU A 56 27.803 -3.257 11.252 0.004 +ATOM 108 CB GLU A 56 25.568 -2.909 11.156 0.005 +ATOM 109 CA ARG A 57 31.280 -3.552 12.726 0.002 +ATOM 110 CB ARG A 57 32.090 -6.198 13.972 0.001 +ATOM 111 CA LYS A 58 33.049 -0.586 14.244 0.007 +ATOM 112 CB LYS A 58 31.189 -0.311 15.912 0.005 +ATOM 113 CA ARG A 59 36.483 -2.064 13.476 0.005 +ATOM 114 CB ARG A 59 38.608 -3.647 15.019 0.006 +ATOM 115 CA ALA A 60 36.656 -1.271 9.761 0.002 +ATOM 116 CB ALA A 60 37.032 -0.712 9.465 0.024 +ATOM 117 CA ALA A 61 38.544 -4.494 9.116 0.005 +ATOM 118 CB ALA A 61 39.209 -4.407 9.434 0.002 +ATOM 119 CA ASP A 62 35.508 -6.382 10.324 0.001 +ATOM 120 CB ASP A 62 36.009 -6.591 11.962 0.002 +ATOM 121 CA ASN A 63 33.218 -4.971 7.654 0.009 +ATOM 122 CB ASN A 63 32.632 -3.688 8.612 0.003 +ATOM 123 CA LYS A 64 33.072 -5.880 3.962 0.005 +ATOM 124 CB LYS A 64 32.321 -7.019 1.822 0.007 +ATOM 125 CA SER A 65 35.266 -3.506 1.937 0.002 +ATOM 126 CB SER A 65 36.346 -3.569 1.553 0.002 +ATOM 127 CA LEU A 66 33.291 -2.653 -1.197 0.004 +ATOM 128 CB LEU A 66 31.459 -2.641 -0.610 0.001 +ATOM 129 CA GLY A 67 36.162 -0.772 -2.816 0.000 +ATOM 130 CA GLN A 68 38.931 1.855 -2.736 0.004 +ATOM 131 CB GLN A 68 40.703 1.842 -1.370 0.001 +ATOM 132 CA PHE A 69 39.360 5.542 -3.613 0.004 +ATOM 133 CB PHE A 69 37.682 6.903 -4.369 0.002 +ATOM 134 CA ASN A 70 41.862 8.343 -4.106 0.006 +ATOM 135 CB ASN A 70 43.226 7.493 -3.635 0.002 +ATOM 136 CA LEU A 71 41.233 12.074 -4.574 0.012 +ATOM 137 CB LEU A 71 40.339 13.681 -3.960 0.003 +ATOM 138 CA ASP A 72 44.523 13.944 -4.849 0.015 +ATOM 139 CB ASP A 72 45.444 13.455 -6.216 0.001 +ATOM 140 CA GLY A 73 46.056 17.399 -5.031 0.003 +ATOM 141 CA ILE A 74 45.260 18.986 -1.579 0.005 +ATOM 142 CB ILE A 74 46.095 18.563 -0.065 0.002 +ATOM 143 CA ASN A 75 46.892 22.355 -1.111 0.001 +ATOM 144 CB ASN A 75 46.251 23.060 -2.490 0.006 +ATOM 145 CA PRO A 76 49.308 22.351 1.876 0.000 +ATOM 146 CB PRO A 76 50.047 22.942 0.905 0.002 +ATOM 147 CA ALA A 77 47.331 22.944 5.073 0.003 +ATOM 148 CB ALA A 77 46.613 22.932 4.955 0.011 +ATOM 149 CA PRO A 78 47.528 22.086 8.753 0.014 +ATOM 150 CB PRO A 78 47.259 23.377 8.842 0.002 +ATOM 151 CA ARG A 79 45.786 19.009 10.172 0.011 +ATOM 152 CB ARG A 79 45.723 17.143 12.575 0.001 +ATOM 153 CA GLY A 80 42.020 18.980 10.293 0.008 +ATOM 154 CA MET A 81 41.521 22.073 8.085 0.001 +ATOM 155 CB MET A 81 42.455 23.911 8.734 0.000 +ATOM 156 CA PRO A 82 40.755 20.732 4.627 0.004 +ATOM 157 CB PRO A 82 42.035 20.475 4.544 0.016 +ATOM 158 CA GLN A 83 37.054 19.858 4.356 0.018 +ATOM 159 CB GLN A 83 36.346 21.962 4.134 0.008 +ATOM 160 CA ILE A 84 36.587 17.668 1.326 0.008 +ATOM 161 CB ILE A 84 37.830 16.435 1.123 0.006 +ATOM 162 CA GLU A 85 32.949 16.801 0.693 0.003 +ATOM 163 CB GLU A 85 30.887 17.654 0.308 0.001 +ATOM 164 CA VAL A 86 31.004 13.533 0.794 0.011 +ATOM 165 CB VAL A 86 31.525 12.363 0.303 0.007 +ATOM 166 CA THR A 87 27.844 12.007 -0.619 0.018 +ATOM 167 CB THR A 87 27.261 12.965 -1.366 0.036 +ATOM 168 CA PHE A 88 26.913 8.343 -0.349 0.020 +ATOM 169 CB PHE A 88 28.434 6.977 0.734 0.005 +ATOM 170 CA ASP A 89 24.268 8.268 -3.090 0.006 +ATOM 171 CB ASP A 89 23.607 9.228 -4.324 0.001 +ATOM 172 CA ILE A 90 22.058 5.275 -3.759 0.004 +ATOM 173 CB ILE A 90 22.221 4.026 -2.510 0.003 +ATOM 174 CA ASP A 91 19.769 5.695 -6.757 0.009 +ATOM 175 CB ASP A 91 20.547 5.157 -8.196 0.001 +ATOM 176 CA ALA A 92 16.526 3.894 -7.614 0.002 +ATOM 177 CB ALA A 92 16.045 4.183 -8.110 0.004 +ATOM 178 CA ASP A 93 18.384 1.192 -9.553 0.008 +ATOM 179 CB ASP A 93 18.457 1.671 -11.197 0.006 +ATOM 180 CA GLY A 94 20.237 0.236 -6.359 0.004 +ATOM 181 CA ILE A 95 23.421 2.033 -7.475 0.002 +ATOM 182 CB ILE A 95 23.739 1.823 -9.219 0.003 +ATOM 183 CA LEU A 96 25.925 3.262 -4.852 0.013 +ATOM 184 CB LEU A 96 26.823 3.238 -3.145 0.008 +ATOM 185 CA HIS A 97 27.719 6.367 -6.132 0.009 +ATOM 186 CB HIS A 97 26.511 6.571 -7.878 0.004 +ATOM 187 CA VAL A 98 30.560 7.895 -4.008 0.001 +ATOM 188 CB VAL A 98 31.296 7.362 -2.965 0.008 +ATOM 189 CA SER A 99 32.185 11.284 -4.397 0.003 +ATOM 190 CB SER A 99 31.680 12.034 -5.109 0.003 +ATOM 191 CA ALA A 100 34.946 13.711 -3.495 0.001 +ATOM 192 CB ALA A 100 35.534 13.935 -3.932 0.008 +ATOM 193 CA LYS A 101 35.326 17.499 -3.033 0.003 +ATOM 194 CB LYS A 101 33.309 18.421 -4.259 0.001 +ATOM 195 CA ASP A 102 36.148 21.157 -3.504 0.002 +ATOM 196 CB ASP A 102 36.831 22.696 -3.848 0.005 +ATOM 197 CA LYS A 103 35.602 23.617 -0.630 0.016 +ATOM 198 CB LYS A 103 33.826 22.225 0.445 0.004 +ATOM 199 CA ASN A 104 39.162 24.483 -1.810 0.012 +ATOM 200 CB ASN A 104 40.854 24.860 -1.681 0.009 +ATOM 201 CA SER A 105 40.464 23.179 -5.083 0.003 +ATOM 202 CB SER A 105 41.195 22.532 -5.728 0.017 +ATOM 203 CA GLY A 106 37.670 21.918 -7.315 0.008 +ATOM 204 CA LYS A 107 38.779 18.267 -7.302 0.003 +ATOM 205 CB LYS A 107 41.229 18.534 -7.945 0.001 +ATOM 206 CA GLU A 108 36.163 15.530 -7.766 0.006 +ATOM 207 CB GLU A 108 33.977 15.062 -7.611 0.002 +ATOM 208 CA GLN A 109 36.721 11.764 -7.437 0.015 +ATOM 209 CB GLN A 109 38.666 11.246 -8.395 0.008 +ATOM 210 CA LYS A 110 34.073 9.141 -8.272 0.006 +ATOM 211 CB LYS A 110 31.816 10.129 -8.878 0.007 +ATOM 212 CA ILE A 111 33.515 5.464 -7.340 0.002 +ATOM 213 CB ILE A 111 34.055 4.433 -5.983 0.002 +ATOM 214 CA THR A 112 30.360 3.704 -8.565 0.002 +ATOM 215 CB THR A 112 29.638 4.136 -9.661 0.009 +ATOM 216 CA ILE A 113 29.293 0.317 -7.239 0.001 +ATOM 217 CB ILE A 113 29.992 0.320 -5.613 0.002 +ATOM 218 CA LYS A 114 26.730 -2.130 -8.657 0.001 +ATOM 219 CB LYS A 114 27.861 -3.898 -10.092 0.004 +ATOM 220 CA ALA A 115 23.681 -2.977 -6.542 0.001 +ATOM 221 CB ALA A 115 23.095 -2.764 -6.920 0.004 +ATOM 222 CA SER A 116 24.649 -6.653 -6.604 0.001 +ATOM 223 CB SER A 116 25.081 -7.042 -7.609 0.001 +ATOM 224 CA SER A 117 28.010 -5.883 -4.924 0.003 +ATOM 225 CB SER A 117 28.711 -5.205 -5.520 0.001 +ATOM 226 CA GLY A 118 28.326 -6.145 -1.122 0.006 +ATOM 227 CA LEU A 119 27.532 -9.119 1.136 0.017 +ATOM 228 CB LEU A 119 28.297 -8.950 2.902 0.004 +ATOM 229 CA ASN A 120 25.035 -11.858 0.195 0.123 +ATOM 230 CB ASN A 120 25.438 -13.463 0.315 0.002 +ATOM 231 CA GLU A 121 21.984 -12.116 2.340 0.120 +ATOM 232 CB GLU A 121 20.218 -13.021 1.508 0.051 +ATOM 233 CA ASP A 122 23.446 -14.967 4.326 0.010 +ATOM 234 CB ASP A 122 22.898 -16.537 3.942 0.003 +ATOM 235 CA GLU A 123 26.615 -12.946 4.974 0.020 +ATOM 236 CB GLU A 123 27.821 -13.198 3.021 0.016 +ATOM 237 CA ILE A 124 24.436 -9.923 5.694 0.045 +ATOM 238 CB ILE A 124 23.099 -9.495 4.622 0.011 +ATOM 239 CA GLN A 125 22.763 -11.941 8.367 0.058 +ATOM 240 CB GLN A 125 21.514 -13.681 8.153 0.062 +ATOM 241 CA LYS A 126 26.223 -12.904 9.606 0.021 +ATOM 242 CB LYS A 126 28.575 -13.966 9.487 0.008 +ATOM 243 CA MET A 127 26.995 -9.174 9.657 0.032 +ATOM 244 CB MET A 127 29.096 -9.478 9.536 0.021 +ATOM 245 CA VAL A 128 24.267 -8.775 12.213 0.002 +ATOM 246 CB VAL A 128 22.840 -8.577 11.981 0.006 +ATOM 247 CA ARG A 129 24.968 -12.100 13.905 0.012 +ATOM 248 CB ARG A 129 24.175 -14.624 12.406 0.003 +ATOM 249 CA ASP A 130 28.586 -11.178 14.672 0.017 +ATOM 250 CB ASP A 130 29.568 -12.176 13.708 0.000 +ATOM 251 CA ALA A 131 27.951 -7.498 15.292 0.093 +ATOM 252 CB ALA A 131 27.585 -7.089 14.799 0.019 +ATOM 253 CA GLU A 132 25.920 -8.202 18.308 0.103 +ATOM 254 CB GLU A 132 23.936 -8.992 18.046 0.044 +ATOM 255 CA ALA A 133 28.263 -10.951 19.352 0.014 +ATOM 256 CB ALA A 133 28.345 -11.601 18.996 0.015 +ATOM 257 CA ASN A 134 31.123 -8.404 19.640 0.044 +ATOM 258 CB ASN A 134 31.819 -9.466 18.517 0.015 +ATOM 259 CA ALA A 135 28.912 -5.459 20.602 0.057 +ATOM 260 CB ALA A 135 28.202 -5.510 20.723 0.034 +ATOM 261 CA GLU A 136 30.879 -4.827 23.687 0.048 +ATOM 262 CB GLU A 136 31.199 -6.358 25.172 0.050 +ATOM 263 CA ALA A 137 34.139 -5.488 21.860 0.009 +ATOM 264 CB ALA A 137 34.344 -6.102 21.504 0.025 +ATOM 265 CA ASP A 138 33.187 -2.769 19.381 0.012 +ATOM 266 CB ASP A 138 32.591 -3.710 18.079 0.003 +ATOM 267 CA ARG A 139 32.411 -0.661 22.447 0.021 +ATOM 268 CB ARG A 139 30.485 0.456 24.495 0.003 +ATOM 269 CA LYS A 140 35.929 -1.205 23.705 0.005 +ATOM 270 CB LYS A 140 36.229 -2.422 25.915 0.006 +ATOM 271 CA PHE A 141 37.559 -0.955 20.270 0.098 +ATOM 272 CB PHE A 141 38.028 -0.364 18.092 0.003 +ATOM 273 CA GLU A 142 36.026 2.373 19.674 0.051 +ATOM 274 CB GLU A 142 33.961 2.887 19.970 0.071 +ATOM 275 CA GLU A 143 36.752 3.326 23.315 0.004 +ATOM 276 CB GLU A 143 36.236 2.727 25.435 0.006 +ATOM 277 CA LEU A 144 40.468 3.132 22.627 0.002 +ATOM 278 CB LEU A 144 41.813 1.796 22.230 0.001 +ATOM 279 CA VAL A 145 40.023 4.910 19.288 0.001 +ATOM 280 CB VAL A 145 39.877 4.461 17.978 0.008 +ATOM 281 CA GLN A 146 38.546 8.035 20.863 0.008 +ATOM 282 CB GLN A 146 36.793 9.118 21.782 0.002 +ATOM 283 CA THR A 147 40.885 7.982 23.870 0.047 +ATOM 284 CB THR A 147 41.554 7.078 24.673 0.004 +ATOM 285 CA ARG A 148 44.013 7.929 21.782 0.041 +ATOM 286 CB ARG A 148 44.388 6.240 19.428 0.009 +ATOM 287 CA ASN A 149 42.489 10.032 19.082 0.006 +ATOM 288 CB ASN A 149 41.846 9.512 17.624 0.007 +ATOM 289 CA GLN A 150 42.219 12.787 21.651 0.004 +ATOM 290 CB GLN A 150 40.450 12.320 22.977 0.002 +ATOM 291 CA GLY A 151 45.892 12.297 22.515 0.002 +ATOM 292 CA ASP A 152 46.955 12.687 18.900 0.003 +ATOM 293 CB ASP A 152 47.100 12.274 17.253 0.002 +ATOM 294 CA HIS A 153 45.209 16.072 19.125 0.000 +ATOM 295 CB HIS A 153 43.950 17.711 19.597 0.001 +ATOM 296 CA LEU A 154 47.088 16.649 22.370 0.005 +ATOM 297 CB LEU A 154 46.855 16.331 24.272 0.001 +ATOM 298 CA LEU A 155 50.342 15.556 20.753 0.006 +ATOM 299 CB LEU A 155 51.624 14.224 20.287 0.003 +ATOM 300 CA HIS A 156 49.728 17.672 17.644 0.003 +ATOM 301 CB HIS A 156 49.321 17.906 15.573 0.002 +ATOM 302 CA SER A 157 48.400 20.664 19.571 0.013 +ATOM 303 CB SER A 157 47.306 20.737 19.817 0.001 +ATOM 304 CA THR A 158 51.173 20.597 22.140 0.006 +ATOM 305 CB THR A 158 51.574 20.894 23.436 0.014 +ATOM 306 CA ARG A 159 53.956 19.815 19.698 0.199 +ATOM 307 CB ARG A 159 55.077 17.013 19.175 0.001 +ATOM 308 CA LYS A 160 53.627 23.050 17.870 0.110 +ATOM 309 CB LYS A 160 51.388 23.697 17.282 0.107 +ATOM 310 CA GLN A 161 52.108 24.952 20.858 0.022 +ATOM 311 CB GLN A 161 50.092 24.730 21.779 0.003 +ATOM 312 CA VAL A 162 55.437 24.844 22.721 0.093 +ATOM 313 CB VAL A 162 56.228 23.708 22.914 0.013 +ATOM 314 CA GLU A 163 57.211 25.713 19.545 0.098 +ATOM 315 CB GLU A 163 57.121 25.645 17.387 0.051 +ATOM 316 CA GLU A 164 55.339 28.951 19.305 0.021 +ATOM 317 CB GLU A 164 53.295 29.374 18.794 0.035 +ATOM 318 CA ALA A 165 55.948 29.672 22.935 0.000 +ATOM 319 CB ALA A 165 55.735 29.263 23.519 0.004 +ATOM 320 CA GLY A 166 59.641 29.556 22.037 0.002 +ATOM 321 CA ASP A 167 61.526 31.727 24.450 0.001 +ATOM 322 CB ASP A 167 62.940 32.282 23.676 0.002 +ATOM 323 CA LYS A 168 58.219 32.398 26.230 0.003 +ATOM 324 CB LYS A 168 56.408 33.676 24.992 0.001 +ATOM 325 CA LEU A 169 58.352 28.909 27.778 0.000 +ATOM 326 CB LEU A 169 57.745 27.131 27.307 0.000 +ATOM 327 CA PRO A 170 60.427 28.121 30.862 0.001 +ATOM 328 CB PRO A 170 59.388 28.698 31.502 0.001 +ATOM 329 CA ALA A 171 63.241 25.599 30.343 0.002 +ATOM 330 CB ALA A 171 63.976 25.789 30.449 0.017 +ATOM 331 CA ASP A 172 62.053 23.604 33.336 0.006 +ATOM 332 CB ASP A 172 62.715 24.149 34.834 0.003 +ATOM 333 CA ASP A 173 58.595 23.551 31.794 0.003 +ATOM 334 CB ASP A 173 57.795 24.842 32.553 0.002 +ATOM 335 CA LYS A 174 60.009 22.780 28.350 0.001 +ATOM 336 CB LYS A 174 61.017 23.164 26.034 0.003 +ATOM 337 CA THR A 175 61.909 19.743 29.552 0.001 +ATOM 338 CB THR A 175 63.097 19.797 30.279 0.008 +ATOM 339 CA ALA A 176 58.978 18.121 31.349 0.006 +ATOM 340 CB ALA A 176 58.634 18.380 31.939 0.010 +ATOM 341 CA ILE A 177 56.736 18.636 28.322 0.003 +ATOM 342 CB ILE A 177 56.164 20.062 29.142 0.014 +ATOM 343 CA GLU A 178 59.323 17.275 25.883 0.003 +ATOM 344 CB GLU A 178 60.242 18.768 24.408 0.006 +ATOM 345 CA SER A 179 59.612 14.105 27.935 0.005 +ATOM 346 CB SER A 179 60.345 14.265 28.836 0.018 +ATOM 347 CA ALA A 180 55.829 13.915 28.308 0.001 +ATOM 348 CB ALA A 180 55.429 14.379 28.730 0.005 +ATOM 349 CA LEU A 181 55.361 14.404 24.576 0.004 +ATOM 350 CB LEU A 181 54.936 16.160 23.857 0.001 +ATOM 351 CA THR A 182 57.841 11.623 23.853 0.005 +ATOM 352 CB THR A 182 59.230 11.587 23.845 0.004 +ATOM 353 CA ALA A 183 56.035 9.289 26.234 0.003 +ATOM 354 CB ALA A 183 55.950 9.417 26.974 0.009 +ATOM 355 CA LEU A 184 52.712 10.170 24.681 0.003 +ATOM 356 CB LEU A 184 51.148 11.290 24.540 0.003 +ATOM 357 CA GLU A 185 54.126 9.449 21.215 0.002 +ATOM 358 CB GLU A 185 55.318 10.157 19.447 0.003 +ATOM 359 CA THR A 186 55.255 6.048 22.432 0.002 +ATOM 360 CB THR A 186 56.441 5.726 23.101 0.001 +ATOM 361 CA ALA A 187 51.947 5.524 24.182 0.001 +ATOM 362 CB ALA A 187 51.670 5.946 24.731 0.002 +ATOM 363 CA LEU A 188 50.116 6.342 20.939 0.001 +ATOM 364 CB LEU A 188 49.448 8.182 20.794 0.003 +ATOM 365 CA LYS A 189 52.043 3.588 19.177 0.003 +ATOM 366 CB LYS A 189 54.152 4.494 18.103 0.002 +ATOM 367 CA GLY A 190 50.363 0.809 21.187 0.001 +ATOM 368 CA GLU A 191 47.022 -0.587 22.366 0.006 +ATOM 369 CB GLU A 191 46.505 -1.452 20.346 0.003 +ATOM 370 CA ASP A 192 46.778 0.225 26.056 0.009 +ATOM 371 CB ASP A 192 47.498 0.045 27.602 0.013 +ATOM 372 CA LYS A 193 44.114 2.893 26.589 0.003 +ATOM 373 CB LYS A 193 41.651 3.306 27.157 0.013 +ATOM 374 CA ALA A 194 45.162 3.358 30.212 0.009 +ATOM 375 CB ALA A 194 45.134 2.830 30.732 0.010 +ATOM 376 CA ALA A 195 48.746 3.936 29.149 0.006 +ATOM 377 CB ALA A 195 49.181 3.456 28.780 0.006 +ATOM 378 CA ILE A 196 47.579 6.527 26.649 0.002 +ATOM 379 CB ILE A 196 47.044 5.859 25.100 0.001 +ATOM 380 CA GLU A 197 45.344 8.055 29.319 0.002 +ATOM 381 CB GLU A 197 43.309 7.112 29.678 0.013 +ATOM 382 CA ALA A 198 48.100 7.716 31.904 0.001 +ATOM 383 CB ALA A 198 48.591 7.172 32.063 0.004 +ATOM 384 CA LYS A 199 50.565 9.658 29.870 0.002 +ATOM 385 CB LYS A 199 52.332 8.248 28.844 0.025 +ATOM 386 CA MET A 200 47.924 12.115 28.614 0.002 +ATOM 387 CB MET A 200 46.296 11.730 27.266 0.002 +ATOM 388 CA GLN A 201 47.439 13.139 32.278 0.004 +ATOM 389 CB GLN A 201 46.880 11.994 34.109 0.003 +ATOM 390 CA GLU A 202 51.194 13.384 32.583 0.002 +ATOM 391 CB GLU A 202 53.307 12.654 32.405 0.006 +ATOM 392 CA LEU A 203 51.120 15.903 29.799 0.002 +ATOM 393 CB LEU A 203 51.064 15.698 27.879 0.002 +ATOM 394 CA ALA A 204 48.252 17.589 31.588 0.003 +ATOM 395 CB ALA A 204 47.561 17.311 31.683 0.004 +ATOM 396 CA GLN A 205 50.231 17.515 34.834 0.002 +ATOM 397 CB GLN A 205 49.575 15.750 36.058 0.002 +ATOM 398 CA VAL A 206 53.050 19.557 33.302 0.001 +ATOM 399 CB VAL A 206 53.897 18.481 33.002 0.001 +ATOM 400 CA SER A 207 51.657 21.862 30.657 0.001 +ATOM 401 CB SER A 207 51.523 21.158 29.764 0.006 +ATOM 402 CA GLN A 208 50.156 24.414 33.090 0.002 +ATOM 403 CB GLN A 208 49.267 24.692 35.135 0.002 +ATOM 404 CA LYS A 209 52.527 27.206 32.061 0.002 +ATOM 405 CB LYS A 209 53.918 29.322 32.159 0.003 +ATOM 406 CA LEU A 210 52.324 26.445 28.371 0.001 +ATOM 407 CB LEU A 210 52.254 25.678 26.602 0.001 +ATOM 408 CA MET A 211 48.529 26.558 28.453 0.018 +ATOM 409 CB MET A 211 47.956 24.557 28.039 0.003 +ATOM 410 CA GLU A 212 48.816 29.956 30.082 0.008 +ATOM 411 CB GLU A 212 50.139 31.298 31.388 0.005 +ATOM 412 CA ILE A 213 51.123 31.044 27.272 0.006 +ATOM 413 CB ILE A 213 52.878 31.087 27.633 0.001 +ATOM 414 CA ALA A 214 49.092 29.248 24.585 0.002 +ATOM 415 CB ALA A 214 48.976 28.515 24.528 0.006 +ATOM 416 CA GLN A 215 45.952 30.849 25.970 0.003 +ATOM 417 CB GLN A 215 44.546 31.870 27.344 0.000 +TER +ATOM 418 CA ASN B 1 35.854 16.824 12.838 0.001 +ATOM 419 CB ASN B 1 35.828 18.343 13.540 0.004 +ATOM 420 CA ARG B 2 36.664 13.242 11.849 0.003 +ATOM 421 CB ARG B 2 35.738 10.960 13.586 0.000 +ATOM 422 CA LEU B 3 40.013 12.714 10.151 0.005 +ATOM 423 CB LEU B 3 41.131 13.943 11.136 0.015 +ATOM 424 CA LEU B 4 40.322 9.701 7.854 0.021 +ATOM 425 CB LEU B 4 38.659 9.344 8.744 0.018 +ATOM 426 CA LEU B 5 43.782 8.836 6.558 0.012 +ATOM 427 CB LEU B 5 44.675 7.630 7.798 0.006 +ATOM 428 CA THR B 6 46.142 8.579 3.571 0.010 +ATOM 429 CB THR B 6 47.135 9.508 3.088 0.007 +ATOM 430 CA GLY B 7 47.190 5.459 1.641 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.50 ENERGY -3.49868E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.015 +ATOM 2 CB VAL A 1 2.629 0.664 -0.237 0.005 +ATOM 3 CA LEU A 2 3.615 -3.822 0.000 0.034 +ATOM 4 CB LEU A 2 2.928 -5.363 -0.970 0.002 +ATOM 5 CA LEU A 3 7.380 -3.790 0.559 0.060 +ATOM 6 CB LEU A 3 7.998 -4.613 -1.093 0.059 +ATOM 7 CA LEU A 4 10.119 -1.132 0.365 0.002 +ATOM 8 CB LEU A 4 9.757 -0.033 1.922 0.009 +ATOM 9 CA ASP A 5 13.584 -1.340 -1.225 0.001 +ATOM 10 CB ASP A 5 13.427 -0.978 -2.871 0.003 +ATOM 11 CA VAL A 6 16.009 -0.934 1.677 0.001 +ATOM 12 CB VAL A 6 15.188 -1.409 2.753 0.003 +ATOM 13 CA THR A 7 19.724 -1.101 2.489 0.000 +ATOM 14 CB THR A 7 20.476 0.042 2.802 0.001 +ATOM 15 CA PRO A 8 20.245 -4.187 4.680 0.002 +ATOM 16 CB PRO A 8 20.736 -4.681 3.522 0.002 +ATOM 17 CA LEU A 9 23.587 -3.095 6.100 0.002 +ATOM 18 CB LEU A 9 24.587 -4.708 6.394 0.002 +ATOM 19 CA SER A 10 25.269 0.227 6.933 0.010 +ATOM 20 CB SER A 10 25.279 0.377 8.077 0.005 +ATOM 21 CA LEU A 11 27.188 2.050 4.230 0.009 +ATOM 22 CB LEU A 11 26.334 1.494 2.593 0.009 +ATOM 23 CA GLY A 12 30.662 3.281 5.255 0.004 +ATOM 24 CA ILE A 13 34.018 5.043 5.361 0.017 +ATOM 25 CB ILE A 13 33.447 6.422 6.314 0.008 +ATOM 26 CA GLU A 14 37.247 4.571 7.300 0.050 +ATOM 27 CB GLU A 14 39.034 3.174 7.448 0.022 +ATOM 28 CA THR A 15 38.942 5.985 10.469 0.005 +ATOM 29 CB THR A 15 38.562 6.283 11.772 0.048 +ATOM 30 CA MET A 16 42.290 7.202 11.649 0.004 +ATOM 31 CB MET A 16 42.784 9.145 12.486 0.009 +ATOM 32 CA GLY A 17 42.971 4.163 13.771 0.001 +ATOM 33 CA GLY A 18 40.395 1.907 12.048 0.001 +ATOM 34 CA VAL A 19 36.705 2.626 12.688 0.007 +ATOM 35 CB VAL A 19 36.085 3.443 13.685 0.004 +ATOM 36 CA MET A 20 34.075 2.709 9.927 0.018 +ATOM 37 CB MET A 20 32.240 1.806 9.190 0.006 +ATOM 38 CA THR A 21 31.900 5.805 10.632 0.013 +ATOM 39 CB THR A 21 30.778 6.415 11.218 0.035 +ATOM 40 CA THR A 22 28.693 5.273 8.665 0.004 +ATOM 41 CB THR A 22 27.647 4.639 9.379 0.004 +ATOM 42 CA LEU A 23 27.184 7.612 6.072 0.003 +ATOM 43 CB LEU A 23 28.651 8.604 5.277 0.001 +ATOM 44 CA ILE A 24 24.261 5.267 5.388 0.002 +ATOM 45 CB ILE A 24 23.715 5.569 3.738 0.003 +ATOM 46 CA ALA A 25 22.381 3.513 8.182 0.009 +ATOM 47 CB ALA A 25 22.014 3.983 8.636 0.001 +ATOM 48 CA LYS A 26 20.663 0.125 8.678 0.006 +ATOM 49 CB LYS A 26 20.594 -1.948 10.160 0.004 +ATOM 50 CA ASN A 27 17.392 -0.519 6.911 0.001 +ATOM 51 CB ASN A 27 17.080 -1.726 8.023 0.001 +ATOM 52 CA THR A 28 17.467 2.914 5.218 0.000 +ATOM 53 CB THR A 28 18.430 3.909 5.432 0.001 +ATOM 54 CA THR A 29 15.078 3.120 2.258 0.003 +ATOM 55 CB THR A 29 13.760 3.463 2.523 0.002 +ATOM 56 CA ILE A 30 16.576 3.625 -1.137 0.002 +ATOM 57 CB ILE A 30 17.628 2.356 -1.726 0.003 +ATOM 58 CA PRO A 31 16.687 6.954 -3.064 0.005 +ATOM 59 CB PRO A 31 15.706 6.677 -3.941 0.010 +ATOM 60 CA THR A 32 19.203 8.262 -0.555 0.005 +ATOM 61 CB THR A 32 19.330 7.466 0.555 0.001 +ATOM 62 CA LYS A 33 21.776 11.096 -0.614 0.003 +ATOM 63 CB LYS A 33 22.585 12.827 -2.298 0.005 +ATOM 64 CA HIS A 34 23.688 11.344 2.673 0.001 +ATOM 65 CB HIS A 34 22.279 10.334 3.866 0.003 +ATOM 66 CA SER A 35 26.628 13.611 3.515 0.017 +ATOM 67 CB SER A 35 26.651 14.255 2.544 0.010 +ATOM 68 CA GLN A 36 29.666 14.066 5.799 0.016 +ATOM 69 CB GLN A 36 29.941 13.120 7.824 0.002 +ATOM 70 CA VAL A 37 32.499 16.482 6.607 0.015 +ATOM 71 CB VAL A 37 32.798 17.830 6.328 0.060 +ATOM 72 CA PHE A 38 35.795 14.769 7.519 0.019 +ATOM 73 CB PHE A 38 34.753 12.937 6.541 0.001 +ATOM 74 CA SER A 39 39.373 16.038 7.212 0.002 +ATOM 75 CB SER A 39 39.767 17.119 7.169 0.011 +ATOM 76 CA THR A 40 42.965 15.064 6.491 0.006 +ATOM 77 CB THR A 40 43.911 15.939 5.951 0.003 +ATOM 78 CA ALA A 41 44.852 13.640 9.468 0.092 +ATOM 79 CB ALA A 41 44.740 12.907 9.373 0.033 +ATOM 80 CA GLU A 42 48.211 15.335 9.079 0.089 +ATOM 81 CB GLU A 42 49.533 13.849 8.111 0.098 +ATOM 82 CA ASP A 43 50.307 18.348 8.164 0.000 +ATOM 83 CB ASP A 43 50.459 19.022 9.714 0.007 +ATOM 84 CA ASN A 44 50.658 18.533 4.367 0.007 +ATOM 85 CB ASN A 44 51.989 19.202 3.619 0.000 +ATOM 86 CA GLN A 45 48.630 15.360 3.847 0.003 +ATOM 87 CB GLN A 45 47.436 13.595 4.626 0.005 +ATOM 88 CA SER A 46 48.902 15.720 0.065 0.005 +ATOM 89 CB SER A 46 49.469 15.690 -0.938 0.018 +ATOM 90 CA ALA A 47 46.183 13.360 -1.122 0.008 +ATOM 91 CB ALA A 47 46.338 13.446 -1.843 0.003 +ATOM 92 CA VAL A 48 45.346 9.664 -1.086 0.015 +ATOM 93 CB VAL A 48 44.624 10.241 -0.024 0.013 +ATOM 94 CA SER A 49 42.512 7.752 0.585 0.039 +ATOM 95 CB SER A 49 43.001 6.860 1.042 0.009 +ATOM 96 CA ILE A 50 39.062 6.164 0.714 0.025 +ATOM 97 CB ILE A 50 38.008 7.461 0.151 0.009 +ATOM 98 CA HIS A 51 37.984 2.591 1.419 0.042 +ATOM 99 CB HIS A 51 38.487 0.931 2.673 0.018 +ATOM 100 CA VAL A 52 34.242 1.771 1.259 0.001 +ATOM 101 CB VAL A 52 33.231 2.412 0.482 0.018 +ATOM 102 CA LEU A 53 32.667 -0.592 3.759 0.010 +ATOM 103 CB LEU A 53 34.075 -1.095 4.997 0.002 +ATOM 104 CA GLN A 54 29.204 -2.210 3.858 0.017 +ATOM 105 CB GLN A 54 27.802 -3.744 2.960 0.004 +ATOM 106 CA GLY A 55 28.436 -2.630 7.589 0.004 +ATOM 107 CA GLU A 56 27.804 -3.230 11.274 0.007 +ATOM 108 CB GLU A 56 25.571 -2.883 11.168 0.006 +ATOM 109 CA ARG A 57 31.286 -3.520 12.740 0.003 +ATOM 110 CB ARG A 57 32.097 -6.157 13.991 0.001 +ATOM 111 CA LYS A 58 33.063 -0.542 14.242 0.008 +ATOM 112 CB LYS A 58 31.191 -0.270 15.921 0.005 +ATOM 113 CA ARG A 59 36.498 -2.033 13.482 0.006 +ATOM 114 CB ARG A 59 38.612 -3.605 15.026 0.006 +ATOM 115 CA ALA A 60 36.666 -1.250 9.772 0.001 +ATOM 116 CB ALA A 60 37.038 -0.700 9.470 0.020 +ATOM 117 CA ALA A 61 38.551 -4.467 9.133 0.005 +ATOM 118 CB ALA A 61 39.219 -4.381 9.445 0.003 +ATOM 119 CA ASP A 62 35.509 -6.361 10.351 0.001 +ATOM 120 CB ASP A 62 36.012 -6.560 11.981 0.003 +ATOM 121 CA ASN A 63 33.227 -4.942 7.664 0.011 +ATOM 122 CB ASN A 63 32.637 -3.663 8.622 0.003 +ATOM 123 CA LYS A 64 33.090 -5.859 3.987 0.004 +ATOM 124 CB LYS A 64 32.332 -7.005 1.844 0.006 +ATOM 125 CA SER A 65 35.271 -3.497 1.948 0.001 +ATOM 126 CB SER A 65 36.357 -3.565 1.566 0.002 +ATOM 127 CA LEU A 66 33.297 -2.653 -1.189 0.003 +ATOM 128 CB LEU A 66 31.464 -2.640 -0.597 0.001 +ATOM 129 CA GLY A 67 36.166 -0.775 -2.816 0.000 +ATOM 130 CA GLN A 68 38.941 1.849 -2.729 0.003 +ATOM 131 CB GLN A 68 40.711 1.843 -1.369 0.001 +ATOM 132 CA PHE A 69 39.358 5.543 -3.625 0.004 +ATOM 133 CB PHE A 69 37.688 6.898 -4.381 0.002 +ATOM 134 CA ASN A 70 41.868 8.331 -4.121 0.006 +ATOM 135 CB ASN A 70 43.233 7.483 -3.653 0.002 +ATOM 136 CA LEU A 71 41.257 12.075 -4.597 0.010 +ATOM 137 CB LEU A 71 40.350 13.669 -3.989 0.004 +ATOM 138 CA ASP A 72 44.535 13.929 -4.891 0.006 +ATOM 139 CB ASP A 72 45.448 13.442 -6.247 0.001 +ATOM 140 CA GLY A 73 46.068 17.381 -5.073 0.003 +ATOM 141 CA ILE A 74 45.266 18.994 -1.632 0.003 +ATOM 142 CB ILE A 74 46.104 18.565 -0.105 0.001 +ATOM 143 CA ASN A 75 46.899 22.356 -1.160 0.000 +ATOM 144 CB ASN A 75 46.257 23.057 -2.536 0.008 +ATOM 145 CA PRO A 76 49.317 22.352 1.820 0.002 +ATOM 146 CB PRO A 76 50.057 22.950 0.851 0.001 +ATOM 147 CA ALA A 77 47.335 22.965 5.018 0.004 +ATOM 148 CB ALA A 77 46.613 22.953 4.902 0.012 +ATOM 149 CA PRO A 78 47.547 22.096 8.700 0.017 +ATOM 150 CB PRO A 78 47.268 23.405 8.785 0.001 +ATOM 151 CA ARG A 79 45.789 19.030 10.139 0.009 +ATOM 152 CB ARG A 79 45.730 17.178 12.533 0.001 +ATOM 153 CA GLY A 80 42.018 19.012 10.251 0.007 +ATOM 154 CA MET A 81 41.522 22.094 8.025 0.002 +ATOM 155 CB MET A 81 42.463 23.934 8.678 0.001 +ATOM 156 CA PRO A 82 40.771 20.745 4.594 0.004 +ATOM 157 CB PRO A 82 42.053 20.487 4.503 0.014 +ATOM 158 CA GLN A 83 37.043 19.876 4.301 0.012 +ATOM 159 CB GLN A 83 36.347 21.971 4.081 0.005 +ATOM 160 CA ILE A 84 36.589 17.671 1.292 0.007 +ATOM 161 CB ILE A 84 37.842 16.442 1.091 0.006 +ATOM 162 CA GLU A 85 32.954 16.822 0.654 0.003 +ATOM 163 CB GLU A 85 30.897 17.657 0.268 0.001 +ATOM 164 CA VAL A 86 31.021 13.530 0.764 0.010 +ATOM 165 CB VAL A 86 31.537 12.359 0.279 0.011 +ATOM 166 CA THR A 87 27.851 11.998 -0.639 0.019 +ATOM 167 CB THR A 87 27.256 12.976 -1.403 0.041 +ATOM 168 CA PHE A 88 26.933 8.331 -0.363 0.019 +ATOM 169 CB PHE A 88 28.440 6.982 0.714 0.005 +ATOM 170 CA ASP A 89 24.276 8.257 -3.093 0.007 +ATOM 171 CB ASP A 89 23.613 9.222 -4.343 0.001 +ATOM 172 CA ILE A 90 22.067 5.275 -3.767 0.004 +ATOM 173 CB ILE A 90 22.227 4.024 -2.512 0.003 +ATOM 174 CA ASP A 91 19.778 5.670 -6.781 0.011 +ATOM 175 CB ASP A 91 20.555 5.142 -8.203 0.001 +ATOM 176 CA ALA A 92 16.538 3.876 -7.622 0.002 +ATOM 177 CB ALA A 92 16.056 4.167 -8.113 0.003 +ATOM 178 CA ASP A 93 18.396 1.168 -9.550 0.006 +ATOM 179 CB ASP A 93 18.464 1.642 -11.190 0.007 +ATOM 180 CA GLY A 94 20.234 0.211 -6.363 0.003 +ATOM 181 CA ILE A 95 23.433 2.018 -7.470 0.001 +ATOM 182 CB ILE A 95 23.752 1.802 -9.219 0.003 +ATOM 183 CA LEU A 96 25.934 3.255 -4.864 0.010 +ATOM 184 CB LEU A 96 26.836 3.226 -3.153 0.009 +ATOM 185 CA HIS A 97 27.719 6.346 -6.156 0.010 +ATOM 186 CB HIS A 97 26.526 6.553 -7.891 0.006 +ATOM 187 CA VAL A 98 30.565 7.891 -4.028 0.003 +ATOM 188 CB VAL A 98 31.310 7.355 -2.975 0.007 +ATOM 189 CA SER A 99 32.194 11.271 -4.424 0.004 +ATOM 190 CB SER A 99 31.685 12.028 -5.135 0.003 +ATOM 191 CA ALA A 100 34.958 13.708 -3.532 0.001 +ATOM 192 CB ALA A 100 35.547 13.928 -3.968 0.004 +ATOM 193 CA LYS A 101 35.330 17.494 -3.072 0.004 +ATOM 194 CB LYS A 101 33.316 18.411 -4.305 0.002 +ATOM 195 CA ASP A 102 36.148 21.149 -3.557 0.005 +ATOM 196 CB ASP A 102 36.833 22.685 -3.902 0.005 +ATOM 197 CA LYS A 103 35.617 23.626 -0.691 0.021 +ATOM 198 CB LYS A 103 33.829 22.230 0.397 0.002 +ATOM 199 CA ASN A 104 39.183 24.488 -1.858 0.011 +ATOM 200 CB ASN A 104 40.852 24.853 -1.740 0.013 +ATOM 201 CA SER A 105 40.470 23.173 -5.136 0.007 +ATOM 202 CB SER A 105 41.210 22.510 -5.785 0.015 +ATOM 203 CA GLY A 106 37.674 21.894 -7.380 0.007 +ATOM 204 CA LYS A 107 38.794 18.253 -7.346 0.002 +ATOM 205 CB LYS A 107 41.236 18.518 -7.990 0.001 +ATOM 206 CA GLU A 108 36.167 15.519 -7.804 0.005 +ATOM 207 CB GLU A 108 33.984 15.046 -7.650 0.002 +ATOM 208 CA GLN A 109 36.720 11.749 -7.456 0.013 +ATOM 209 CB GLN A 109 38.682 11.225 -8.423 0.007 +ATOM 210 CA LYS A 110 34.070 9.133 -8.288 0.006 +ATOM 211 CB LYS A 110 31.829 10.103 -8.897 0.007 +ATOM 212 CA ILE A 111 33.524 5.452 -7.352 0.003 +ATOM 213 CB ILE A 111 34.062 4.424 -5.989 0.002 +ATOM 214 CA THR A 112 30.371 3.689 -8.570 0.001 +ATOM 215 CB THR A 112 29.639 4.117 -9.662 0.008 +ATOM 216 CA ILE A 113 29.296 0.305 -7.235 0.002 +ATOM 217 CB ILE A 113 30.004 0.308 -5.610 0.002 +ATOM 218 CA LYS A 114 26.737 -2.157 -8.648 0.001 +ATOM 219 CB LYS A 114 27.869 -3.917 -10.074 0.004 +ATOM 220 CA ALA A 115 23.693 -2.986 -6.538 0.001 +ATOM 221 CB ALA A 115 23.103 -2.783 -6.914 0.004 +ATOM 222 CA SER A 116 24.654 -6.671 -6.584 0.001 +ATOM 223 CB SER A 116 25.087 -7.056 -7.588 0.001 +ATOM 224 CA SER A 117 28.017 -5.893 -4.903 0.005 +ATOM 225 CB SER A 117 28.720 -5.216 -5.504 0.000 +ATOM 226 CA GLY A 118 28.324 -6.147 -1.099 0.007 +ATOM 227 CA LEU A 119 27.533 -9.116 1.161 0.019 +ATOM 228 CB LEU A 119 28.298 -8.942 2.927 0.004 +ATOM 229 CA ASN A 120 25.065 -11.869 0.215 0.132 +ATOM 230 CB ASN A 120 25.446 -13.456 0.350 0.002 +ATOM 231 CA GLU A 121 22.031 -12.073 2.417 0.130 +ATOM 232 CB GLU A 121 20.203 -13.018 1.539 0.059 +ATOM 233 CA ASP A 122 23.465 -14.968 4.370 0.011 +ATOM 234 CB ASP A 122 22.908 -16.524 3.992 0.003 +ATOM 235 CA GLU A 123 26.613 -12.935 4.999 0.026 +ATOM 236 CB GLU A 123 27.819 -13.184 3.066 0.019 +ATOM 237 CA ILE A 124 24.450 -9.899 5.703 0.050 +ATOM 238 CB ILE A 124 23.109 -9.478 4.640 0.012 +ATOM 239 CA GLN A 125 22.796 -11.896 8.428 0.061 +ATOM 240 CB GLN A 125 21.509 -13.681 8.190 0.067 +ATOM 241 CA LYS A 126 26.247 -12.882 9.632 0.022 +ATOM 242 CB LYS A 126 28.575 -13.935 9.522 0.009 +ATOM 243 CA MET A 127 26.968 -9.154 9.674 0.038 +ATOM 244 CB MET A 127 29.118 -9.454 9.562 0.025 +ATOM 245 CA VAL A 128 24.272 -8.735 12.255 0.003 +ATOM 246 CB VAL A 128 22.848 -8.542 12.014 0.009 +ATOM 247 CA ARG A 129 24.982 -12.065 13.929 0.011 +ATOM 248 CB ARG A 129 24.187 -14.586 12.447 0.004 +ATOM 249 CA ASP A 130 28.600 -11.150 14.703 0.027 +ATOM 250 CB ASP A 130 29.577 -12.139 13.743 0.000 +ATOM 251 CA ALA A 131 27.971 -7.460 15.298 0.097 +ATOM 252 CB ALA A 131 27.586 -7.038 14.815 0.022 +ATOM 253 CA GLU A 132 25.969 -8.120 18.351 0.118 +ATOM 254 CB GLU A 132 23.922 -8.950 18.071 0.057 +ATOM 255 CA ALA A 133 28.283 -10.911 19.395 0.016 +ATOM 256 CB ALA A 133 28.362 -11.559 19.027 0.017 +ATOM 257 CA ASN A 134 31.129 -8.362 19.646 0.070 +ATOM 258 CB ASN A 134 31.818 -9.411 18.549 0.015 +ATOM 259 CA ALA A 135 28.901 -5.422 20.605 0.066 +ATOM 260 CB ALA A 135 28.191 -5.457 20.745 0.041 +ATOM 261 CA GLU A 136 30.889 -4.718 23.681 0.054 +ATOM 262 CB GLU A 136 31.210 -6.307 25.210 0.061 +ATOM 263 CA ALA A 137 34.146 -5.436 21.882 0.007 +ATOM 264 CB ALA A 137 34.359 -6.059 21.520 0.021 +ATOM 265 CA ASP A 138 33.198 -2.721 19.403 0.011 +ATOM 266 CB ASP A 138 32.603 -3.661 18.089 0.003 +ATOM 267 CA ARG A 139 32.411 -0.591 22.462 0.019 +ATOM 268 CB ARG A 139 30.496 0.521 24.494 0.003 +ATOM 269 CA LYS A 140 35.935 -1.131 23.715 0.010 +ATOM 270 CB LYS A 140 36.234 -2.354 25.932 0.006 +ATOM 271 CA PHE A 141 37.578 -0.928 20.275 0.102 +ATOM 272 CB PHE A 141 38.035 -0.322 18.097 0.004 +ATOM 273 CA GLU A 142 36.084 2.436 19.675 0.051 +ATOM 274 CB GLU A 142 33.947 2.954 19.975 0.084 +ATOM 275 CA GLU A 143 36.753 3.382 23.316 0.003 +ATOM 276 CB GLU A 143 36.242 2.793 25.424 0.007 +ATOM 277 CA LEU A 144 40.472 3.195 22.624 0.002 +ATOM 278 CB LEU A 144 41.823 1.852 22.231 0.001 +ATOM 279 CA VAL A 145 40.033 4.966 19.277 0.001 +ATOM 280 CB VAL A 145 39.881 4.512 17.963 0.008 +ATOM 281 CA GLN A 146 38.553 8.091 20.848 0.008 +ATOM 282 CB GLN A 146 36.802 9.172 21.766 0.002 +ATOM 283 CA THR A 147 40.886 8.030 23.863 0.049 +ATOM 284 CB THR A 147 41.557 7.145 24.658 0.004 +ATOM 285 CA ARG A 148 44.026 8.018 21.796 0.043 +ATOM 286 CB ARG A 148 44.399 6.289 19.407 0.011 +ATOM 287 CA ASN A 149 42.495 10.081 19.057 0.003 +ATOM 288 CB ASN A 149 41.849 9.563 17.597 0.010 +ATOM 289 CA GLN A 150 42.229 12.839 21.638 0.005 +ATOM 290 CB GLN A 150 40.461 12.382 22.948 0.002 +ATOM 291 CA GLY A 151 45.897 12.363 22.486 0.002 +ATOM 292 CA ASP A 152 46.969 12.737 18.871 0.003 +ATOM 293 CB ASP A 152 47.109 12.324 17.228 0.002 +ATOM 294 CA HIS A 153 45.220 16.122 19.087 0.000 +ATOM 295 CB HIS A 153 43.960 17.760 19.554 0.002 +ATOM 296 CA LEU A 154 47.091 16.708 22.336 0.007 +ATOM 297 CB LEU A 154 46.861 16.394 24.232 0.001 +ATOM 298 CA LEU A 155 50.341 15.615 20.720 0.008 +ATOM 299 CB LEU A 155 51.628 14.277 20.259 0.003 +ATOM 300 CA HIS A 156 49.728 17.719 17.602 0.003 +ATOM 301 CB HIS A 156 49.331 17.951 15.534 0.002 +ATOM 302 CA SER A 157 48.410 20.714 19.514 0.013 +ATOM 303 CB SER A 157 47.310 20.788 19.769 0.002 +ATOM 304 CA THR A 158 51.184 20.672 22.085 0.009 +ATOM 305 CB THR A 158 51.584 20.959 23.399 0.014 +ATOM 306 CA ARG A 159 53.966 19.835 19.653 0.201 +ATOM 307 CB ARG A 159 55.082 17.064 19.139 0.002 +ATOM 308 CA LYS A 160 53.703 23.092 17.857 0.126 +ATOM 309 CB LYS A 160 51.364 23.754 17.224 0.124 +ATOM 310 CA GLN A 161 52.113 25.001 20.776 0.026 +ATOM 311 CB GLN A 161 50.098 24.789 21.716 0.002 +ATOM 312 CA VAL A 162 55.428 24.886 22.684 0.096 +ATOM 313 CB VAL A 162 56.227 23.761 22.856 0.016 +ATOM 314 CA GLU A 163 57.242 25.758 19.520 0.100 +ATOM 315 CB GLU A 163 57.135 25.685 17.304 0.061 +ATOM 316 CA GLU A 164 55.373 29.000 19.237 0.021 +ATOM 317 CB GLU A 164 53.284 29.430 18.720 0.048 +ATOM 318 CA ALA A 165 55.958 29.729 22.864 0.000 +ATOM 319 CB ALA A 165 55.746 29.320 23.453 0.006 +ATOM 320 CA GLY A 166 59.649 29.615 21.965 0.001 +ATOM 321 CA ASP A 167 61.535 31.785 24.381 0.000 +ATOM 322 CB ASP A 167 62.950 32.343 23.602 0.002 +ATOM 323 CA LYS A 168 58.224 32.474 26.144 0.003 +ATOM 324 CB LYS A 168 56.419 33.739 24.911 0.002 +ATOM 325 CA LEU A 169 58.360 28.985 27.717 0.000 +ATOM 326 CB LEU A 169 57.751 27.201 27.243 0.000 +ATOM 327 CA PRO A 170 60.435 28.197 30.790 0.000 +ATOM 328 CB PRO A 170 59.395 28.780 31.434 0.000 +ATOM 329 CA ALA A 171 63.244 25.683 30.286 0.003 +ATOM 330 CB ALA A 171 63.978 25.877 30.380 0.017 +ATOM 331 CA ASP A 172 62.067 23.691 33.285 0.006 +ATOM 332 CB ASP A 172 62.725 24.234 34.778 0.003 +ATOM 333 CA ASP A 173 58.608 23.628 31.745 0.002 +ATOM 334 CB ASP A 173 57.806 24.925 32.493 0.002 +ATOM 335 CA LYS A 174 60.017 22.850 28.292 0.001 +ATOM 336 CB LYS A 174 61.027 23.232 25.984 0.002 +ATOM 337 CA THR A 175 61.913 19.825 29.510 0.001 +ATOM 338 CB THR A 175 63.110 19.879 30.228 0.006 +ATOM 339 CA ALA A 176 58.995 18.200 31.307 0.008 +ATOM 340 CB ALA A 176 58.640 18.460 31.906 0.009 +ATOM 341 CA ILE A 177 56.747 18.700 28.279 0.003 +ATOM 342 CB ILE A 177 56.166 20.147 29.101 0.014 +ATOM 343 CA GLU A 178 59.338 17.351 25.843 0.003 +ATOM 344 CB GLU A 178 60.252 18.831 24.372 0.006 +ATOM 345 CA SER A 179 59.604 14.174 27.907 0.004 +ATOM 346 CB SER A 179 60.340 14.333 28.802 0.020 +ATOM 347 CA ALA A 180 55.840 13.989 28.270 0.002 +ATOM 348 CB ALA A 180 55.431 14.455 28.695 0.005 +ATOM 349 CA LEU A 181 55.373 14.469 24.550 0.003 +ATOM 350 CB LEU A 181 54.946 16.221 23.820 0.001 +ATOM 351 CA THR A 182 57.848 11.680 23.830 0.006 +ATOM 352 CB THR A 182 59.240 11.648 23.825 0.004 +ATOM 353 CA ALA A 183 56.046 9.350 26.219 0.004 +ATOM 354 CB ALA A 183 55.953 9.482 26.958 0.006 +ATOM 355 CA LEU A 184 52.720 10.231 24.651 0.003 +ATOM 356 CB LEU A 184 51.160 11.352 24.514 0.002 +ATOM 357 CA GLU A 185 54.131 9.509 21.192 0.001 +ATOM 358 CB GLU A 185 55.329 10.210 19.429 0.003 +ATOM 359 CA THR A 186 55.263 6.107 22.417 0.002 +ATOM 360 CB THR A 186 56.448 5.784 23.090 0.001 +ATOM 361 CA ALA A 187 51.954 5.582 24.168 0.002 +ATOM 362 CB ALA A 187 51.678 6.010 24.716 0.002 +ATOM 363 CA LEU A 188 50.117 6.400 20.930 0.001 +ATOM 364 CB LEU A 188 49.452 8.239 20.776 0.001 +ATOM 365 CA LYS A 189 52.057 3.642 19.167 0.002 +ATOM 366 CB LYS A 189 54.161 4.544 18.092 0.001 +ATOM 367 CA GLY A 190 50.373 0.858 21.189 0.001 +ATOM 368 CA GLU A 191 47.032 -0.524 22.370 0.006 +ATOM 369 CB GLU A 191 46.510 -1.399 20.349 0.003 +ATOM 370 CA ASP A 192 46.777 0.302 26.065 0.010 +ATOM 371 CB ASP A 192 47.499 0.126 27.606 0.013 +ATOM 372 CA LYS A 193 44.117 2.965 26.586 0.003 +ATOM 373 CB LYS A 193 41.670 3.375 27.148 0.014 +ATOM 374 CA ALA A 194 45.172 3.444 30.209 0.008 +ATOM 375 CB ALA A 194 45.141 2.918 30.733 0.010 +ATOM 376 CA ALA A 195 48.762 4.017 29.147 0.007 +ATOM 377 CB ALA A 195 49.196 3.529 28.777 0.006 +ATOM 378 CA ILE A 196 47.586 6.603 26.639 0.002 +ATOM 379 CB ILE A 196 47.051 5.925 25.091 0.001 +ATOM 380 CA GLU A 197 45.346 8.130 29.303 0.002 +ATOM 381 CB GLU A 197 43.326 7.196 29.661 0.014 +ATOM 382 CA ALA A 198 48.106 7.804 31.889 0.001 +ATOM 383 CB ALA A 198 48.593 7.258 32.047 0.005 +ATOM 384 CA LYS A 199 50.575 9.733 29.852 0.003 +ATOM 385 CB LYS A 199 52.349 8.315 28.815 0.031 +ATOM 386 CA MET A 200 47.922 12.194 28.590 0.002 +ATOM 387 CB MET A 200 46.303 11.796 27.240 0.002 +ATOM 388 CA GLN A 201 47.448 13.220 32.248 0.003 +ATOM 389 CB GLN A 201 46.888 12.078 34.079 0.004 +ATOM 390 CA GLU A 202 51.211 13.473 32.559 0.002 +ATOM 391 CB GLU A 202 53.311 12.741 32.372 0.004 +ATOM 392 CA LEU A 203 51.124 15.982 29.758 0.002 +ATOM 393 CB LEU A 203 51.071 15.772 27.838 0.003 +ATOM 394 CA ALA A 204 48.263 17.670 31.544 0.002 +ATOM 395 CB ALA A 204 47.568 17.387 31.644 0.003 +ATOM 396 CA GLN A 205 50.240 17.598 34.797 0.003 +ATOM 397 CB GLN A 205 49.581 15.847 36.020 0.002 +ATOM 398 CA VAL A 206 53.054 19.644 33.262 0.003 +ATOM 399 CB VAL A 206 53.904 18.566 32.962 0.001 +ATOM 400 CA SER A 207 51.664 21.948 30.599 0.002 +ATOM 401 CB SER A 207 51.535 21.232 29.709 0.005 +ATOM 402 CA GLN A 208 50.161 24.500 33.040 0.002 +ATOM 403 CB GLN A 208 49.279 24.783 35.077 0.002 +ATOM 404 CA LYS A 209 52.532 27.291 31.995 0.002 +ATOM 405 CB LYS A 209 53.925 29.410 32.086 0.002 +ATOM 406 CA LEU A 210 52.327 26.515 28.307 0.001 +ATOM 407 CB LEU A 210 52.262 25.747 26.537 0.002 +ATOM 408 CA MET A 211 48.544 26.640 28.390 0.020 +ATOM 409 CB MET A 211 47.966 24.627 27.978 0.002 +ATOM 410 CA GLU A 212 48.834 30.045 30.022 0.009 +ATOM 411 CB GLU A 212 50.140 31.377 31.309 0.006 +ATOM 412 CA ILE A 213 51.136 31.104 27.194 0.007 +ATOM 413 CB ILE A 213 52.887 31.156 27.557 0.001 +ATOM 414 CA ALA A 214 49.102 29.309 24.522 0.002 +ATOM 415 CB ALA A 214 48.984 28.582 24.467 0.007 +ATOM 416 CA GLN A 215 45.954 30.916 25.898 0.002 +ATOM 417 CB GLN A 215 44.553 31.941 27.268 0.000 +TER +ATOM 418 CA ASN B 1 35.860 16.860 12.799 0.001 +ATOM 419 CB ASN B 1 35.839 18.385 13.498 0.004 +ATOM 420 CA ARG B 2 36.667 13.271 11.821 0.003 +ATOM 421 CB ARG B 2 35.744 10.995 13.562 0.000 +ATOM 422 CA LEU B 3 40.015 12.743 10.127 0.006 +ATOM 423 CB LEU B 3 41.142 13.982 11.114 0.018 +ATOM 424 CA LEU B 4 40.339 9.728 7.816 0.023 +ATOM 425 CB LEU B 4 38.655 9.370 8.717 0.022 +ATOM 426 CA LEU B 5 43.803 8.855 6.538 0.016 +ATOM 427 CB LEU B 5 44.683 7.657 7.777 0.005 +ATOM 428 CA THR B 6 46.160 8.588 3.558 0.011 +ATOM 429 CB THR B 6 47.140 9.511 3.071 0.009 +ATOM 430 CA GLY B 7 47.182 5.484 1.638 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.60 ENERGY -3.54130E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.011 +ATOM 2 CB VAL A 1 2.634 0.673 -0.228 0.005 +ATOM 3 CA LEU A 2 3.613 -3.808 0.000 0.028 +ATOM 4 CB LEU A 2 2.934 -5.350 -0.952 0.003 +ATOM 5 CA LEU A 3 7.385 -3.763 0.611 0.043 +ATOM 6 CB LEU A 3 8.017 -4.614 -1.097 0.051 +ATOM 7 CA LEU A 4 10.122 -1.110 0.369 0.001 +ATOM 8 CB LEU A 4 9.759 -0.025 1.921 0.008 +ATOM 9 CA ASP A 5 13.590 -1.336 -1.218 0.002 +ATOM 10 CB ASP A 5 13.429 -0.976 -2.866 0.003 +ATOM 11 CA VAL A 6 16.012 -0.921 1.683 0.001 +ATOM 12 CB VAL A 6 15.192 -1.395 2.763 0.002 +ATOM 13 CA THR A 7 19.727 -1.083 2.495 0.001 +ATOM 14 CB THR A 7 20.482 0.061 2.807 0.001 +ATOM 15 CA PRO A 8 20.253 -4.170 4.689 0.000 +ATOM 16 CB PRO A 8 20.742 -4.664 3.539 0.001 +ATOM 17 CA LEU A 9 23.591 -3.074 6.114 0.001 +ATOM 18 CB LEU A 9 24.597 -4.686 6.408 0.002 +ATOM 19 CA SER A 10 25.274 0.247 6.930 0.009 +ATOM 20 CB SER A 10 25.286 0.397 8.081 0.006 +ATOM 21 CA LEU A 11 27.210 2.080 4.223 0.007 +ATOM 22 CB LEU A 11 26.343 1.513 2.586 0.009 +ATOM 23 CA GLY A 12 30.666 3.302 5.252 0.005 +ATOM 24 CA ILE A 13 34.019 5.062 5.365 0.011 +ATOM 25 CB ILE A 13 33.453 6.442 6.313 0.007 +ATOM 26 CA GLU A 14 37.260 4.578 7.277 0.050 +ATOM 27 CB GLU A 14 39.030 3.206 7.438 0.016 +ATOM 28 CA THR A 15 38.942 6.007 10.443 0.006 +ATOM 29 CB THR A 15 38.562 6.319 11.783 0.040 +ATOM 30 CA MET A 16 42.309 7.248 11.641 0.004 +ATOM 31 CB MET A 16 42.792 9.173 12.470 0.007 +ATOM 32 CA GLY A 17 42.972 4.203 13.765 0.002 +ATOM 33 CA GLY A 18 40.402 1.939 12.054 0.002 +ATOM 34 CA VAL A 19 36.710 2.675 12.681 0.007 +ATOM 35 CB VAL A 19 36.095 3.487 13.684 0.004 +ATOM 36 CA MET A 20 34.069 2.724 9.922 0.018 +ATOM 37 CB MET A 20 32.253 1.834 9.192 0.004 +ATOM 38 CA THR A 21 31.924 5.838 10.606 0.012 +ATOM 39 CB THR A 21 30.770 6.459 11.213 0.024 +ATOM 40 CA THR A 22 28.700 5.303 8.661 0.005 +ATOM 41 CB THR A 22 27.650 4.666 9.369 0.004 +ATOM 42 CA LEU A 23 27.186 7.629 6.068 0.002 +ATOM 43 CB LEU A 23 28.655 8.625 5.262 0.000 +ATOM 44 CA ILE A 24 24.269 5.290 5.380 0.003 +ATOM 45 CB ILE A 24 23.725 5.584 3.728 0.004 +ATOM 46 CA ALA A 25 22.380 3.535 8.185 0.010 +ATOM 47 CB ALA A 25 22.019 4.013 8.632 0.001 +ATOM 48 CA LYS A 26 20.663 0.154 8.687 0.004 +ATOM 49 CB LYS A 26 20.602 -1.910 10.168 0.005 +ATOM 50 CA ASN A 27 17.398 -0.495 6.923 0.001 +ATOM 51 CB ASN A 27 17.089 -1.700 8.030 0.001 +ATOM 52 CA THR A 28 17.473 2.931 5.211 0.002 +ATOM 53 CB THR A 28 18.437 3.930 5.425 0.001 +ATOM 54 CA THR A 29 15.086 3.136 2.264 0.005 +ATOM 55 CB THR A 29 13.762 3.480 2.518 0.002 +ATOM 56 CA ILE A 30 16.589 3.643 -1.146 0.003 +ATOM 57 CB ILE A 30 17.639 2.366 -1.729 0.005 +ATOM 58 CA PRO A 31 16.687 6.957 -3.072 0.004 +ATOM 59 CB PRO A 31 15.705 6.677 -3.956 0.010 +ATOM 60 CA THR A 32 19.210 8.283 -0.576 0.006 +ATOM 61 CB THR A 32 19.338 7.480 0.546 0.002 +ATOM 62 CA LYS A 33 21.784 11.108 -0.629 0.003 +ATOM 63 CB LYS A 33 22.589 12.827 -2.319 0.006 +ATOM 64 CA HIS A 34 23.694 11.360 2.659 0.001 +ATOM 65 CB HIS A 34 22.286 10.356 3.844 0.003 +ATOM 66 CA SER A 35 26.638 13.629 3.490 0.014 +ATOM 67 CB SER A 35 26.660 14.278 2.513 0.007 +ATOM 68 CA GLN A 36 29.668 14.067 5.787 0.016 +ATOM 69 CB GLN A 36 29.947 13.143 7.800 0.002 +ATOM 70 CA VAL A 37 32.499 16.511 6.578 0.016 +ATOM 71 CB VAL A 37 32.807 17.878 6.294 0.061 +ATOM 72 CA PHE A 38 35.796 14.774 7.477 0.019 +ATOM 73 CB PHE A 38 34.760 12.958 6.516 0.001 +ATOM 74 CA SER A 39 39.381 16.060 7.185 0.001 +ATOM 75 CB SER A 39 39.777 17.150 7.145 0.010 +ATOM 76 CA THR A 40 42.974 15.097 6.464 0.005 +ATOM 77 CB THR A 40 43.916 15.967 5.923 0.003 +ATOM 78 CA ALA A 41 44.841 13.667 9.442 0.082 +ATOM 79 CB ALA A 41 44.745 12.920 9.352 0.028 +ATOM 80 CA GLU A 42 48.201 15.411 9.074 0.075 +ATOM 81 CB GLU A 42 49.559 13.859 8.069 0.093 +ATOM 82 CA ASP A 43 50.327 18.381 8.130 0.001 +ATOM 83 CB ASP A 43 50.471 19.048 9.676 0.006 +ATOM 84 CA ASN A 44 50.655 18.548 4.331 0.010 +ATOM 85 CB ASN A 44 51.995 19.221 3.582 0.000 +ATOM 86 CA GLN A 45 48.630 15.376 3.825 0.003 +ATOM 87 CB GLN A 45 47.444 13.622 4.604 0.005 +ATOM 88 CA SER A 46 48.915 15.734 0.042 0.006 +ATOM 89 CB SER A 46 49.484 15.700 -0.976 0.016 +ATOM 90 CA ALA A 47 46.186 13.376 -1.141 0.008 +ATOM 91 CB ALA A 47 46.342 13.449 -1.868 0.001 +ATOM 92 CA VAL A 48 45.348 9.678 -1.098 0.014 +ATOM 93 CB VAL A 48 44.638 10.248 -0.048 0.010 +ATOM 94 CA SER A 49 42.507 7.746 0.582 0.029 +ATOM 95 CB SER A 49 43.010 6.867 1.041 0.014 +ATOM 96 CA ILE A 50 39.063 6.161 0.695 0.022 +ATOM 97 CB ILE A 50 38.006 7.473 0.135 0.009 +ATOM 98 CA HIS A 51 38.014 2.596 1.431 0.038 +ATOM 99 CB HIS A 51 38.491 0.959 2.671 0.016 +ATOM 100 CA VAL A 52 34.263 1.784 1.255 0.001 +ATOM 101 CB VAL A 52 33.233 2.429 0.470 0.015 +ATOM 102 CA LEU A 53 32.663 -0.579 3.771 0.009 +ATOM 103 CB LEU A 53 34.079 -1.077 5.005 0.002 +ATOM 104 CA GLN A 54 29.207 -2.197 3.852 0.018 +ATOM 105 CB GLN A 54 27.815 -3.728 2.972 0.005 +ATOM 106 CA GLY A 55 28.445 -2.611 7.591 0.004 +ATOM 107 CA GLU A 56 27.802 -3.199 11.296 0.007 +ATOM 108 CB GLU A 56 25.572 -2.854 11.179 0.005 +ATOM 109 CA ARG A 57 31.292 -3.486 12.752 0.003 +ATOM 110 CB ARG A 57 32.103 -6.114 14.007 0.001 +ATOM 111 CA LYS A 58 33.078 -0.494 14.240 0.009 +ATOM 112 CB LYS A 58 31.191 -0.226 15.930 0.005 +ATOM 113 CA ARG A 59 36.513 -1.999 13.489 0.006 +ATOM 114 CB ARG A 59 38.614 -3.562 15.032 0.005 +ATOM 115 CA ALA A 60 36.675 -1.225 9.780 0.001 +ATOM 116 CB ALA A 60 37.042 -0.683 9.474 0.014 +ATOM 117 CA ALA A 61 38.558 -4.434 9.149 0.005 +ATOM 118 CB ALA A 61 39.229 -4.350 9.454 0.003 +ATOM 119 CA ASP A 62 35.509 -6.338 10.376 0.002 +ATOM 120 CB ASP A 62 36.014 -6.526 11.997 0.003 +ATOM 121 CA ASN A 63 33.234 -4.907 7.675 0.011 +ATOM 122 CB ASN A 63 32.641 -3.632 8.630 0.002 +ATOM 123 CA LYS A 64 33.107 -5.831 4.007 0.003 +ATOM 124 CB LYS A 64 32.342 -6.984 1.862 0.006 +ATOM 125 CA SER A 65 35.274 -3.482 1.957 0.001 +ATOM 126 CB SER A 65 36.367 -3.552 1.579 0.001 +ATOM 127 CA LEU A 66 33.302 -2.644 -1.182 0.002 +ATOM 128 CB LEU A 66 31.467 -2.631 -0.585 0.002 +ATOM 129 CA GLY A 67 36.171 -0.765 -2.816 0.001 +ATOM 130 CA GLN A 68 38.950 1.853 -2.722 0.003 +ATOM 131 CB GLN A 68 40.718 1.853 -1.368 0.001 +ATOM 132 CA PHE A 69 39.354 5.549 -3.632 0.004 +ATOM 133 CB PHE A 69 37.691 6.902 -4.390 0.002 +ATOM 134 CA ASN A 70 41.872 8.334 -4.134 0.004 +ATOM 135 CB ASN A 70 43.239 7.484 -3.667 0.001 +ATOM 136 CA LEU A 71 41.276 12.082 -4.614 0.010 +ATOM 137 CB LEU A 71 40.359 13.666 -4.012 0.004 +ATOM 138 CA ASP A 72 44.547 13.923 -4.927 0.002 +ATOM 139 CB ASP A 72 45.451 13.440 -6.273 0.001 +ATOM 140 CA GLY A 73 46.077 17.380 -5.099 0.003 +ATOM 141 CA ILE A 74 45.271 19.003 -1.684 0.003 +ATOM 142 CB ILE A 74 46.111 18.573 -0.138 0.001 +ATOM 143 CA ASN A 75 46.910 22.369 -1.194 0.001 +ATOM 144 CB ASN A 75 46.262 23.066 -2.572 0.009 +ATOM 145 CA PRO A 76 49.321 22.361 1.772 0.005 +ATOM 146 CB PRO A 76 50.064 22.965 0.806 0.001 +ATOM 147 CA ALA A 77 47.341 22.992 4.970 0.005 +ATOM 148 CB ALA A 77 46.610 22.980 4.858 0.012 +ATOM 149 CA PRO A 78 47.563 22.109 8.660 0.017 +ATOM 150 CB PRO A 78 47.274 23.437 8.739 0.001 +ATOM 151 CA ARG A 79 45.794 19.056 10.115 0.008 +ATOM 152 CB ARG A 79 45.737 17.216 12.499 0.001 +ATOM 153 CA GLY A 80 42.011 19.049 10.215 0.007 +ATOM 154 CA MET A 81 41.526 22.121 7.983 0.003 +ATOM 155 CB MET A 81 42.470 23.960 8.634 0.001 +ATOM 156 CA PRO A 82 40.777 20.760 4.561 0.005 +ATOM 157 CB PRO A 82 42.069 20.505 4.469 0.011 +ATOM 158 CA GLN A 83 37.037 19.903 4.261 0.005 +ATOM 159 CB GLN A 83 36.348 21.988 4.039 0.002 +ATOM 160 CA ILE A 84 36.590 17.680 1.264 0.006 +ATOM 161 CB ILE A 84 37.854 16.455 1.066 0.005 +ATOM 162 CA GLU A 85 32.955 16.848 0.623 0.004 +ATOM 163 CB GLU A 85 30.905 17.668 0.237 0.000 +ATOM 164 CA VAL A 86 31.039 13.538 0.741 0.008 +ATOM 165 CB VAL A 86 31.552 12.361 0.260 0.017 +ATOM 166 CA THR A 87 27.855 11.999 -0.653 0.016 +ATOM 167 CB THR A 87 27.250 12.996 -1.436 0.040 +ATOM 168 CA PHE A 88 26.950 8.327 -0.374 0.016 +ATOM 169 CB PHE A 88 28.445 6.993 0.697 0.004 +ATOM 170 CA ASP A 89 24.285 8.261 -3.092 0.006 +ATOM 171 CB ASP A 89 23.619 9.226 -4.357 0.002 +ATOM 172 CA ILE A 90 22.072 5.281 -3.772 0.004 +ATOM 173 CB ILE A 90 22.230 4.030 -2.512 0.003 +ATOM 174 CA ASP A 91 19.786 5.658 -6.802 0.011 +ATOM 175 CB ASP A 91 20.561 5.139 -8.207 0.001 +ATOM 176 CA ALA A 92 16.551 3.869 -7.630 0.002 +ATOM 177 CB ALA A 92 16.066 4.162 -8.115 0.002 +ATOM 178 CA ASP A 93 18.406 1.157 -9.545 0.003 +ATOM 179 CB ASP A 93 18.470 1.627 -11.182 0.006 +ATOM 180 CA GLY A 94 20.232 0.199 -6.369 0.002 +ATOM 181 CA ILE A 95 23.442 2.013 -7.464 0.000 +ATOM 182 CB ILE A 95 23.763 1.792 -9.218 0.002 +ATOM 183 CA LEU A 96 25.939 3.258 -4.876 0.006 +ATOM 184 CB LEU A 96 26.847 3.223 -3.160 0.009 +ATOM 185 CA HIS A 97 27.724 6.339 -6.173 0.011 +ATOM 186 CB HIS A 97 26.540 6.548 -7.899 0.008 +ATOM 187 CA VAL A 98 30.562 7.890 -4.048 0.010 +ATOM 188 CB VAL A 98 31.322 7.356 -2.982 0.006 +ATOM 189 CA SER A 99 32.201 11.271 -4.448 0.009 +ATOM 190 CB SER A 99 31.689 12.033 -5.155 0.003 +ATOM 191 CA ALA A 100 34.973 13.719 -3.562 0.001 +ATOM 192 CB ALA A 100 35.557 13.930 -3.996 0.001 +ATOM 193 CA LYS A 101 35.331 17.492 -3.103 0.006 +ATOM 194 CB LYS A 101 33.321 18.410 -4.342 0.002 +ATOM 195 CA ASP A 102 36.145 21.155 -3.599 0.009 +ATOM 196 CB ASP A 102 36.834 22.684 -3.946 0.005 +ATOM 197 CA LYS A 103 35.638 23.641 -0.747 0.023 +ATOM 198 CB LYS A 103 33.832 22.241 0.356 0.001 +ATOM 199 CA ASN A 104 39.199 24.506 -1.887 0.008 +ATOM 200 CB ASN A 104 40.848 24.856 -1.786 0.016 +ATOM 201 CA SER A 105 40.479 23.173 -5.186 0.015 +ATOM 202 CB SER A 105 41.223 22.500 -5.831 0.011 +ATOM 203 CA GLY A 106 37.678 21.882 -7.435 0.006 +ATOM 204 CA LYS A 107 38.805 18.249 -7.382 0.002 +ATOM 205 CB LYS A 107 41.241 18.512 -8.026 0.001 +ATOM 206 CA GLU A 108 36.172 15.519 -7.836 0.003 +ATOM 207 CB GLU A 108 33.990 15.042 -7.681 0.002 +ATOM 208 CA GLN A 109 36.717 11.746 -7.470 0.010 +ATOM 209 CB GLN A 109 38.695 11.216 -8.446 0.005 +ATOM 210 CA LYS A 110 34.068 9.132 -8.299 0.005 +ATOM 211 CB LYS A 110 31.840 10.089 -8.912 0.006 +ATOM 212 CA ILE A 111 33.531 5.453 -7.362 0.005 +ATOM 213 CB ILE A 111 34.067 4.428 -5.994 0.004 +ATOM 214 CA THR A 112 30.383 3.688 -8.573 0.001 +ATOM 215 CB THR A 112 29.638 4.110 -9.663 0.008 +ATOM 216 CA ILE A 113 29.295 0.300 -7.230 0.002 +ATOM 217 CB ILE A 113 30.015 0.307 -5.607 0.002 +ATOM 218 CA LYS A 114 26.742 -2.167 -8.638 0.001 +ATOM 219 CB LYS A 114 27.876 -3.922 -10.058 0.004 +ATOM 220 CA ALA A 115 23.704 -2.989 -6.534 0.002 +ATOM 221 CB ALA A 115 23.108 -2.791 -6.909 0.005 +ATOM 222 CA SER A 116 24.663 -6.675 -6.565 0.001 +ATOM 223 CB SER A 116 25.092 -7.057 -7.570 0.002 +ATOM 224 CA SER A 117 28.018 -5.894 -4.882 0.008 +ATOM 225 CB SER A 117 28.727 -5.216 -5.489 0.000 +ATOM 226 CA GLY A 118 28.322 -6.140 -1.081 0.007 +ATOM 227 CA LEU A 119 27.532 -9.106 1.182 0.019 +ATOM 228 CB LEU A 119 28.298 -8.926 2.949 0.004 +ATOM 229 CA ASN A 120 25.098 -11.867 0.229 0.119 +ATOM 230 CB ASN A 120 25.456 -13.442 0.379 0.002 +ATOM 231 CA GLU A 121 22.071 -12.023 2.490 0.121 +ATOM 232 CB GLU A 121 20.185 -13.007 1.566 0.056 +ATOM 233 CA ASP A 122 23.485 -14.962 4.410 0.010 +ATOM 234 CB ASP A 122 22.916 -16.505 4.035 0.003 +ATOM 235 CA GLU A 123 26.610 -12.919 5.017 0.026 +ATOM 236 CB GLU A 123 27.815 -13.164 3.106 0.020 +ATOM 237 CA ILE A 124 24.464 -9.869 5.708 0.044 +ATOM 238 CB ILE A 124 23.117 -9.455 4.653 0.013 +ATOM 239 CA GLN A 125 22.827 -11.846 8.485 0.052 +ATOM 240 CB GLN A 125 21.503 -13.675 8.223 0.064 +ATOM 241 CA LYS A 126 26.269 -12.855 9.654 0.022 +ATOM 242 CB LYS A 126 28.573 -13.901 9.551 0.009 +ATOM 243 CA MET A 127 26.948 -9.133 9.683 0.035 +ATOM 244 CB MET A 127 29.140 -9.426 9.583 0.025 +ATOM 245 CA VAL A 128 24.267 -8.690 12.298 0.005 +ATOM 246 CB VAL A 128 22.855 -8.504 12.046 0.011 +ATOM 247 CA ARG A 129 24.998 -12.027 13.948 0.010 +ATOM 248 CB ARG A 129 24.197 -14.544 12.482 0.005 +ATOM 249 CA ASP A 130 28.608 -11.122 14.733 0.037 +ATOM 250 CB ASP A 130 29.584 -12.101 13.774 0.000 +ATOM 251 CA ALA A 131 27.995 -7.418 15.288 0.087 +ATOM 252 CB ALA A 131 27.589 -6.985 14.825 0.022 +ATOM 253 CA GLU A 132 26.010 -8.040 18.399 0.112 +ATOM 254 CB GLU A 132 23.905 -8.908 18.094 0.060 +ATOM 255 CA ALA A 133 28.308 -10.868 19.432 0.014 +ATOM 256 CB ALA A 133 28.379 -11.515 19.053 0.018 +ATOM 257 CA ASN A 134 31.131 -8.322 19.652 0.083 +ATOM 258 CB ASN A 134 31.815 -9.356 18.578 0.012 +ATOM 259 CA ALA A 135 28.888 -5.387 20.594 0.064 +ATOM 260 CB ALA A 135 28.177 -5.405 20.763 0.045 +ATOM 261 CA GLU A 136 30.901 -4.611 23.679 0.049 +ATOM 262 CB GLU A 136 31.220 -6.258 25.247 0.063 +ATOM 263 CA ALA A 137 34.152 -5.384 21.898 0.005 +ATOM 264 CB ALA A 137 34.370 -6.015 21.532 0.015 +ATOM 265 CA ASP A 138 33.208 -2.674 19.426 0.008 +ATOM 266 CB ASP A 138 32.613 -3.612 18.098 0.002 +ATOM 267 CA ARG A 139 32.410 -0.523 22.472 0.015 +ATOM 268 CB ARG A 139 30.505 0.584 24.492 0.003 +ATOM 269 CA LYS A 140 35.942 -1.058 23.727 0.014 +ATOM 270 CB LYS A 140 36.238 -2.289 25.948 0.005 +ATOM 271 CA PHE A 141 37.596 -0.907 20.280 0.089 +ATOM 272 CB PHE A 141 38.041 -0.281 18.102 0.005 +ATOM 273 CA GLU A 142 36.139 2.504 19.679 0.045 +ATOM 274 CB GLU A 142 33.931 3.023 19.982 0.084 +ATOM 275 CA GLU A 143 36.753 3.434 23.314 0.002 +ATOM 276 CB GLU A 143 36.246 2.857 25.413 0.007 +ATOM 277 CA LEU A 144 40.476 3.256 22.622 0.002 +ATOM 278 CB LEU A 144 41.833 1.908 22.232 0.001 +ATOM 279 CA VAL A 145 40.042 5.023 19.272 0.002 +ATOM 280 CB VAL A 145 39.885 4.564 17.950 0.008 +ATOM 281 CA GLN A 146 38.559 8.146 20.838 0.009 +ATOM 282 CB GLN A 146 36.810 9.225 21.753 0.002 +ATOM 283 CA THR A 147 40.882 8.079 23.857 0.042 +ATOM 284 CB THR A 147 41.557 7.209 24.646 0.004 +ATOM 285 CA ARG A 148 44.042 8.104 21.816 0.041 +ATOM 286 CB ARG A 148 44.410 6.336 19.388 0.012 +ATOM 287 CA ASN A 149 42.498 10.134 19.033 0.002 +ATOM 288 CB ASN A 149 41.850 9.616 17.574 0.011 +ATOM 289 CA GLN A 150 42.237 12.891 21.630 0.005 +ATOM 290 CB GLN A 150 40.472 12.441 22.925 0.002 +ATOM 291 CA GLY A 151 45.902 12.425 22.464 0.003 +ATOM 292 CA ASP A 152 46.980 12.791 18.848 0.002 +ATOM 293 CB ASP A 152 47.117 12.374 17.209 0.003 +ATOM 294 CA HIS A 153 45.232 16.170 19.055 0.000 +ATOM 295 CB HIS A 153 43.970 17.809 19.518 0.003 +ATOM 296 CA LEU A 154 47.093 16.767 22.307 0.008 +ATOM 297 CB LEU A 154 46.866 16.454 24.200 0.001 +ATOM 298 CA LEU A 155 50.337 15.675 20.693 0.008 +ATOM 299 CB LEU A 155 51.632 14.328 20.237 0.002 +ATOM 300 CA HIS A 156 49.728 17.764 17.570 0.003 +ATOM 301 CB HIS A 156 49.339 17.997 15.504 0.002 +ATOM 302 CA SER A 157 48.420 20.763 19.465 0.012 +ATOM 303 CB SER A 157 47.312 20.839 19.730 0.002 +ATOM 304 CA THR A 158 51.193 20.746 22.040 0.012 +ATOM 305 CB THR A 158 51.592 21.022 23.370 0.012 +ATOM 306 CA ARG A 159 53.976 19.850 19.620 0.167 +ATOM 307 CB ARG A 159 55.087 17.114 19.111 0.002 +ATOM 308 CA LYS A 160 53.774 23.143 17.850 0.120 +ATOM 309 CB LYS A 160 51.338 23.813 17.175 0.121 +ATOM 310 CA GLN A 161 52.123 25.045 20.706 0.027 +ATOM 311 CB GLN A 161 50.104 24.846 21.664 0.002 +ATOM 312 CA VAL A 162 55.409 24.928 22.657 0.085 +ATOM 313 CB VAL A 162 56.223 23.811 22.809 0.019 +ATOM 314 CA GLU A 163 57.278 25.802 19.504 0.090 +ATOM 315 CB GLU A 163 57.149 25.724 17.232 0.063 +ATOM 316 CA GLU A 164 55.403 29.049 19.178 0.017 +ATOM 317 CB GLU A 164 53.269 29.486 18.657 0.056 +ATOM 318 CA ALA A 165 55.968 29.785 22.813 0.002 +ATOM 319 CB ALA A 165 55.756 29.375 23.401 0.008 +ATOM 320 CA GLY A 166 59.656 29.670 21.902 0.001 +ATOM 321 CA ASP A 167 61.542 31.844 24.329 0.001 +ATOM 322 CB ASP A 167 62.959 32.403 23.543 0.003 +ATOM 323 CA LYS A 168 58.232 32.542 26.073 0.003 +ATOM 324 CB LYS A 168 56.429 33.799 24.846 0.002 +ATOM 325 CA LEU A 169 58.365 29.060 27.666 0.001 +ATOM 326 CB LEU A 169 57.755 27.269 27.189 0.001 +ATOM 327 CA PRO A 170 60.442 28.266 30.733 0.000 +ATOM 328 CB PRO A 170 59.401 28.857 31.380 0.000 +ATOM 329 CA ALA A 171 63.247 25.765 30.237 0.003 +ATOM 330 CB ALA A 171 63.978 25.958 30.322 0.017 +ATOM 331 CA ASP A 172 62.079 23.772 33.245 0.006 +ATOM 332 CB ASP A 172 62.734 24.312 34.732 0.003 +ATOM 333 CA ASP A 173 58.619 23.698 31.704 0.001 +ATOM 334 CB ASP A 173 57.816 25.002 32.444 0.001 +ATOM 335 CA LYS A 174 60.021 22.919 28.245 0.001 +ATOM 336 CB LYS A 174 61.035 23.298 25.943 0.002 +ATOM 337 CA THR A 175 61.918 19.901 29.478 0.001 +ATOM 338 CB THR A 175 63.122 19.956 30.186 0.006 +ATOM 339 CA ALA A 176 59.008 18.274 31.269 0.006 +ATOM 340 CB ALA A 176 58.645 18.535 31.880 0.007 +ATOM 341 CA ILE A 177 56.758 18.759 28.245 0.003 +ATOM 342 CB ILE A 177 56.168 20.227 29.069 0.013 +ATOM 343 CA GLU A 178 59.350 17.425 25.811 0.002 +ATOM 344 CB GLU A 178 60.259 18.892 24.345 0.007 +ATOM 345 CA SER A 179 59.597 14.241 27.885 0.003 +ATOM 346 CB SER A 179 60.335 14.397 28.773 0.020 +ATOM 347 CA ALA A 180 55.848 14.059 28.241 0.001 +ATOM 348 CB ALA A 180 55.431 14.527 28.665 0.004 +ATOM 349 CA LEU A 181 55.385 14.531 24.528 0.002 +ATOM 350 CB LEU A 181 54.955 16.280 23.789 0.001 +ATOM 351 CA THR A 182 57.853 11.736 23.813 0.006 +ATOM 352 CB THR A 182 59.248 11.706 23.811 0.004 +ATOM 353 CA ALA A 183 56.057 9.409 26.210 0.003 +ATOM 354 CB ALA A 183 55.955 9.544 26.945 0.003 +ATOM 355 CA LEU A 184 52.727 10.289 24.623 0.003 +ATOM 356 CB LEU A 184 51.170 11.413 24.492 0.002 +ATOM 357 CA GLU A 185 54.133 9.568 21.175 0.001 +ATOM 358 CB GLU A 185 55.339 10.263 19.416 0.003 +ATOM 359 CA THR A 186 55.273 6.166 22.405 0.002 +ATOM 360 CB THR A 186 56.454 5.840 23.081 0.001 +ATOM 361 CA ALA A 187 51.955 5.639 24.156 0.002 +ATOM 362 CB ALA A 187 51.685 6.072 24.703 0.002 +ATOM 363 CA LEU A 188 50.120 6.458 20.925 0.001 +ATOM 364 CB LEU A 188 49.456 8.294 20.763 0.000 +ATOM 365 CA LYS A 189 52.068 3.694 19.161 0.002 +ATOM 366 CB LYS A 189 54.167 4.594 18.084 0.001 +ATOM 367 CA GLY A 190 50.383 0.910 21.190 0.002 +ATOM 368 CA GLU A 191 47.040 -0.463 22.372 0.005 +ATOM 369 CB GLU A 191 46.514 -1.346 20.352 0.002 +ATOM 370 CA ASP A 192 46.775 0.376 26.075 0.009 +ATOM 371 CB ASP A 192 47.498 0.203 27.610 0.012 +ATOM 372 CA LYS A 193 44.119 3.035 26.585 0.003 +ATOM 373 CB LYS A 193 41.687 3.441 27.142 0.013 +ATOM 374 CA ALA A 194 45.179 3.525 30.206 0.006 +ATOM 375 CB ALA A 194 45.147 3.002 30.734 0.009 +ATOM 376 CA ALA A 195 48.778 4.094 29.146 0.007 +ATOM 377 CB ALA A 195 49.209 3.599 28.776 0.005 +ATOM 378 CA ILE A 196 47.590 6.676 26.633 0.002 +ATOM 379 CB ILE A 196 47.057 5.989 25.086 0.001 +ATOM 380 CA GLU A 197 45.349 8.201 29.287 0.004 +ATOM 381 CB GLU A 197 43.342 7.276 29.646 0.015 +ATOM 382 CA ALA A 198 48.106 7.881 31.885 0.003 +ATOM 383 CB ALA A 198 48.592 7.336 32.034 0.008 +ATOM 384 CA LYS A 199 50.583 9.809 29.834 0.005 +ATOM 385 CB LYS A 199 52.365 8.379 28.787 0.036 +ATOM 386 CA MET A 200 47.922 12.268 28.578 0.001 +ATOM 387 CB MET A 200 46.308 11.859 27.221 0.003 +ATOM 388 CA GLN A 201 47.455 13.295 32.216 0.001 +ATOM 389 CB GLN A 201 46.895 12.156 34.052 0.005 +ATOM 390 CA GLU A 202 51.225 13.555 32.545 0.002 +ATOM 391 CB GLU A 202 53.314 12.820 32.346 0.002 +ATOM 392 CA LEU A 203 51.128 16.057 29.721 0.002 +ATOM 393 CB LEU A 203 51.078 15.842 27.804 0.003 +ATOM 394 CA ALA A 204 48.270 17.746 31.509 0.001 +ATOM 395 CB ALA A 204 47.575 17.459 31.614 0.003 +ATOM 396 CA GLN A 205 50.249 17.674 34.764 0.002 +ATOM 397 CB GLN A 205 49.586 15.937 35.989 0.002 +ATOM 398 CA VAL A 206 53.058 19.723 33.232 0.005 +ATOM 399 CB VAL A 206 53.909 18.643 32.930 0.001 +ATOM 400 CA SER A 207 51.667 22.034 30.551 0.003 +ATOM 401 CB SER A 207 51.545 21.303 29.664 0.004 +ATOM 402 CA GLN A 208 50.166 24.578 32.998 0.001 +ATOM 403 CB GLN A 208 49.290 24.866 35.030 0.002 +ATOM 404 CA LYS A 209 52.536 27.370 31.943 0.002 +ATOM 405 CB LYS A 209 53.929 29.491 32.027 0.002 +ATOM 406 CA LEU A 210 52.329 26.580 28.252 0.001 +ATOM 407 CB LEU A 210 52.271 25.812 26.483 0.003 +ATOM 408 CA MET A 211 48.557 26.719 28.340 0.018 +ATOM 409 CB MET A 211 47.974 24.692 27.928 0.002 +ATOM 410 CA GLU A 212 48.849 30.129 29.975 0.009 +ATOM 411 CB GLU A 212 50.141 31.451 31.243 0.006 +ATOM 412 CA ILE A 213 51.150 31.162 27.132 0.007 +ATOM 413 CB ILE A 213 52.895 31.220 27.495 0.002 +ATOM 414 CA ALA A 214 49.111 29.368 24.472 0.002 +ATOM 415 CB ALA A 214 48.991 28.644 24.420 0.008 +ATOM 416 CA GLN A 215 45.954 30.980 25.838 0.002 +ATOM 417 CB GLN A 215 44.558 32.009 27.207 0.000 +TER +ATOM 418 CA ASN B 1 35.866 16.897 12.768 0.001 +ATOM 419 CB ASN B 1 35.848 18.429 13.463 0.003 +ATOM 420 CA ARG B 2 36.669 13.306 11.799 0.003 +ATOM 421 CB ARG B 2 35.750 11.033 13.543 0.000 +ATOM 422 CA LEU B 3 40.016 12.775 10.108 0.006 +ATOM 423 CB LEU B 3 41.151 14.025 11.098 0.019 +ATOM 424 CA LEU B 4 40.353 9.761 7.782 0.021 +ATOM 425 CB LEU B 4 38.649 9.401 8.693 0.025 +ATOM 426 CA LEU B 5 43.823 8.878 6.521 0.018 +ATOM 427 CB LEU B 5 44.691 7.688 7.760 0.004 +ATOM 428 CA THR B 6 46.178 8.607 3.548 0.009 +ATOM 429 CB THR B 6 47.143 9.519 3.059 0.010 +ATOM 430 CA GLY B 7 47.172 5.513 1.637 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.70 ENERGY -3.23813E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.007 +ATOM 2 CB VAL A 1 2.635 0.688 -0.218 0.006 +ATOM 3 CA LEU A 2 3.613 -3.785 0.000 0.018 +ATOM 4 CB LEU A 2 2.940 -5.330 -0.939 0.003 +ATOM 5 CA LEU A 3 7.389 -3.735 0.653 0.021 +ATOM 6 CB LEU A 3 8.033 -4.608 -1.102 0.035 +ATOM 7 CA LEU A 4 10.124 -1.085 0.372 0.001 +ATOM 8 CB LEU A 4 9.761 -0.013 1.922 0.006 +ATOM 9 CA ASP A 5 13.594 -1.326 -1.210 0.003 +ATOM 10 CB ASP A 5 13.430 -0.967 -2.861 0.003 +ATOM 11 CA VAL A 6 16.014 -0.906 1.691 0.001 +ATOM 12 CB VAL A 6 15.196 -1.378 2.772 0.001 +ATOM 13 CA THR A 7 19.731 -1.063 2.501 0.001 +ATOM 14 CB THR A 7 20.486 0.081 2.813 0.000 +ATOM 15 CA PRO A 8 20.257 -4.151 4.695 0.000 +ATOM 16 CB PRO A 8 20.747 -4.644 3.553 0.001 +ATOM 17 CA LEU A 9 23.596 -3.049 6.125 0.001 +ATOM 18 CB LEU A 9 24.608 -4.663 6.418 0.003 +ATOM 19 CA SER A 10 25.276 0.265 6.929 0.008 +ATOM 20 CB SER A 10 25.293 0.415 8.085 0.006 +ATOM 21 CA LEU A 11 27.233 2.110 4.218 0.004 +ATOM 22 CB LEU A 11 26.351 1.535 2.580 0.008 +ATOM 23 CA GLY A 12 30.666 3.322 5.254 0.005 +ATOM 24 CA ILE A 13 34.019 5.083 5.372 0.008 +ATOM 25 CB ILE A 13 33.458 6.462 6.318 0.006 +ATOM 26 CA GLU A 14 37.276 4.585 7.264 0.039 +ATOM 27 CB GLU A 14 39.027 3.237 7.433 0.012 +ATOM 28 CA THR A 15 38.934 6.022 10.422 0.006 +ATOM 29 CB THR A 15 38.559 6.348 11.796 0.029 +ATOM 30 CA MET A 16 42.331 7.291 11.640 0.003 +ATOM 31 CB MET A 16 42.799 9.196 12.462 0.006 +ATOM 32 CA GLY A 17 42.969 4.229 13.762 0.004 +ATOM 33 CA GLY A 18 40.410 1.967 12.064 0.003 +ATOM 34 CA VAL A 19 36.713 2.717 12.680 0.006 +ATOM 35 CB VAL A 19 36.104 3.523 13.688 0.004 +ATOM 36 CA MET A 20 34.063 2.738 9.920 0.015 +ATOM 37 CB MET A 20 32.263 1.859 9.197 0.003 +ATOM 38 CA THR A 21 31.946 5.864 10.586 0.008 +ATOM 39 CB THR A 21 30.765 6.495 11.213 0.013 +ATOM 40 CA THR A 22 28.704 5.329 8.664 0.004 +ATOM 41 CB THR A 22 27.653 4.690 9.363 0.004 +ATOM 42 CA LEU A 23 27.188 7.647 6.071 0.002 +ATOM 43 CB LEU A 23 28.659 8.648 5.256 0.000 +ATOM 44 CA ILE A 24 24.277 5.312 5.378 0.004 +ATOM 45 CB ILE A 24 23.734 5.600 3.722 0.004 +ATOM 46 CA ALA A 25 22.376 3.553 8.191 0.008 +ATOM 47 CB ALA A 25 22.022 4.040 8.633 0.001 +ATOM 48 CA LYS A 26 20.665 0.182 8.698 0.004 +ATOM 49 CB LYS A 26 20.610 -1.875 10.175 0.005 +ATOM 50 CA ASN A 27 17.400 -0.469 6.932 0.001 +ATOM 51 CB ASN A 27 17.095 -1.676 8.036 0.000 +ATOM 52 CA THR A 28 17.479 2.946 5.209 0.005 +ATOM 53 CB THR A 28 18.443 3.949 5.423 0.002 +ATOM 54 CA THR A 29 15.090 3.154 2.278 0.008 +ATOM 55 CB THR A 29 13.764 3.499 2.518 0.002 +ATOM 56 CA ILE A 30 16.601 3.672 -1.159 0.005 +ATOM 57 CB ILE A 30 17.650 2.384 -1.731 0.007 +ATOM 58 CA PRO A 31 16.684 6.964 -3.072 0.003 +ATOM 59 CB PRO A 31 15.702 6.685 -3.965 0.010 +ATOM 60 CA THR A 32 19.220 8.313 -0.589 0.006 +ATOM 61 CB THR A 32 19.347 7.500 0.544 0.003 +ATOM 62 CA LYS A 33 21.789 11.123 -0.632 0.002 +ATOM 63 CB LYS A 33 22.591 12.833 -2.327 0.006 +ATOM 64 CA HIS A 34 23.700 11.378 2.655 0.001 +ATOM 65 CB HIS A 34 22.292 10.379 3.832 0.002 +ATOM 66 CA SER A 35 26.648 13.651 3.478 0.010 +ATOM 67 CB SER A 35 26.669 14.303 2.497 0.005 +ATOM 68 CA GLN A 36 29.668 14.068 5.786 0.013 +ATOM 69 CB GLN A 36 29.951 13.163 7.788 0.003 +ATOM 70 CA VAL A 37 32.498 16.539 6.564 0.015 +ATOM 71 CB VAL A 37 32.815 17.926 6.276 0.054 +ATOM 72 CA PHE A 38 35.796 14.778 7.447 0.017 +ATOM 73 CB PHE A 38 34.767 12.980 6.503 0.002 +ATOM 74 CA SER A 39 39.385 16.083 7.173 0.001 +ATOM 75 CB SER A 39 39.785 17.178 7.137 0.008 +ATOM 76 CA THR A 40 42.984 15.127 6.450 0.003 +ATOM 77 CB THR A 40 43.919 15.995 5.909 0.002 +ATOM 78 CA ALA A 41 44.830 13.692 9.431 0.057 +ATOM 79 CB ALA A 41 44.750 12.932 9.344 0.019 +ATOM 80 CA GLU A 42 48.191 15.477 9.081 0.053 +ATOM 81 CB GLU A 42 49.583 13.868 8.042 0.078 +ATOM 82 CA ASP A 43 50.349 18.415 8.110 0.002 +ATOM 83 CB ASP A 43 50.482 19.071 9.655 0.006 +ATOM 84 CA ASN A 44 50.651 18.563 4.316 0.010 +ATOM 85 CB ASN A 44 51.999 19.241 3.563 0.000 +ATOM 86 CA GLN A 45 48.629 15.393 3.816 0.002 +ATOM 87 CB GLN A 45 47.451 13.649 4.594 0.005 +ATOM 88 CA SER A 46 48.928 15.752 0.032 0.007 +ATOM 89 CB SER A 46 49.498 15.716 -0.998 0.011 +ATOM 90 CA ALA A 47 46.188 13.401 -1.147 0.007 +ATOM 91 CB ALA A 47 46.345 13.461 -1.880 0.001 +ATOM 92 CA VAL A 48 45.349 9.694 -1.101 0.012 +ATOM 93 CB VAL A 48 44.650 10.260 -0.060 0.007 +ATOM 94 CA SER A 49 42.502 7.748 0.584 0.018 +ATOM 95 CB SER A 49 43.018 6.876 1.047 0.021 +ATOM 96 CA ILE A 50 39.064 6.166 0.682 0.016 +ATOM 97 CB ILE A 50 38.003 7.490 0.126 0.009 +ATOM 98 CA HIS A 51 38.037 2.601 1.447 0.029 +ATOM 99 CB HIS A 51 38.494 0.989 2.671 0.011 +ATOM 100 CA VAL A 52 34.285 1.806 1.252 0.000 +ATOM 101 CB VAL A 52 33.236 2.450 0.462 0.010 +ATOM 102 CA LEU A 53 32.655 -0.564 3.782 0.006 +ATOM 103 CB LEU A 53 34.080 -1.058 5.011 0.002 +ATOM 104 CA GLN A 54 29.212 -2.182 3.849 0.016 +ATOM 105 CB GLN A 54 27.828 -3.709 2.983 0.006 +ATOM 106 CA GLY A 55 28.450 -2.594 7.586 0.005 +ATOM 107 CA GLU A 56 27.800 -3.173 11.316 0.005 +ATOM 108 CB GLU A 56 25.573 -2.830 11.188 0.004 +ATOM 109 CA ARG A 57 31.297 -3.460 12.761 0.004 +ATOM 110 CB ARG A 57 32.108 -6.079 14.017 0.001 +ATOM 111 CA LYS A 58 33.091 -0.453 14.237 0.008 +ATOM 112 CB LYS A 58 31.191 -0.192 15.939 0.005 +ATOM 113 CA ARG A 59 36.526 -1.973 13.495 0.004 +ATOM 114 CB ARG A 59 38.614 -3.526 15.035 0.005 +ATOM 115 CA ALA A 60 36.680 -1.204 9.786 0.001 +ATOM 116 CB ALA A 60 37.047 -0.666 9.477 0.008 +ATOM 117 CA ALA A 61 38.564 -4.405 9.161 0.005 +ATOM 118 CB ALA A 61 39.237 -4.324 9.460 0.002 +ATOM 119 CA ASP A 62 35.507 -6.319 10.395 0.003 +ATOM 120 CB ASP A 62 36.014 -6.498 12.007 0.003 +ATOM 121 CA ASN A 63 33.240 -4.872 7.686 0.010 +ATOM 122 CB ASN A 63 32.643 -3.605 8.636 0.001 +ATOM 123 CA LYS A 64 33.123 -5.803 4.019 0.003 +ATOM 124 CB LYS A 64 32.351 -6.960 1.874 0.005 +ATOM 125 CA SER A 65 35.277 -3.464 1.964 0.000 +ATOM 126 CB SER A 65 36.375 -3.536 1.588 0.001 +ATOM 127 CA LEU A 66 33.306 -2.630 -1.175 0.002 +ATOM 128 CB LEU A 66 31.469 -2.616 -0.575 0.002 +ATOM 129 CA GLY A 67 36.176 -0.747 -2.817 0.001 +ATOM 130 CA GLN A 68 38.955 1.866 -2.715 0.004 +ATOM 131 CB GLN A 68 40.723 1.871 -1.364 0.001 +ATOM 132 CA PHE A 69 39.349 5.559 -3.633 0.004 +ATOM 133 CB PHE A 69 37.693 6.915 -4.392 0.002 +ATOM 134 CA ASN A 70 41.877 8.351 -4.140 0.002 +ATOM 135 CB ASN A 70 43.244 7.493 -3.674 0.001 +ATOM 136 CA LEU A 71 41.292 12.092 -4.619 0.009 +ATOM 137 CB LEU A 71 40.367 13.672 -4.021 0.005 +ATOM 138 CA ASP A 72 44.560 13.929 -4.950 0.002 +ATOM 139 CB ASP A 72 45.455 13.449 -6.287 0.001 +ATOM 140 CA GLY A 73 46.083 17.394 -5.104 0.002 +ATOM 141 CA ILE A 74 45.277 19.013 -1.722 0.003 +ATOM 142 CB ILE A 74 46.117 18.585 -0.157 0.002 +ATOM 143 CA ASN A 75 46.922 22.392 -1.204 0.001 +ATOM 144 CB ASN A 75 46.267 23.082 -2.585 0.009 +ATOM 145 CA PRO A 76 49.321 22.374 1.742 0.005 +ATOM 146 CB PRO A 76 50.069 22.984 0.784 0.000 +ATOM 147 CA ALA A 77 47.347 23.018 4.941 0.004 +ATOM 148 CB ALA A 77 46.606 23.006 4.835 0.010 +ATOM 149 CA PRO A 78 47.575 22.120 8.642 0.013 +ATOM 150 CB PRO A 78 47.279 23.465 8.715 0.000 +ATOM 151 CA ARG A 79 45.799 19.080 10.107 0.007 +ATOM 152 CB ARG A 79 45.743 17.249 12.481 0.001 +ATOM 153 CA GLY A 80 42.000 19.084 10.194 0.008 +ATOM 154 CA MET A 81 41.532 22.147 7.968 0.006 +ATOM 155 CB MET A 81 42.476 23.984 8.614 0.002 +ATOM 156 CA PRO A 82 40.772 20.773 4.541 0.005 +ATOM 157 CB PRO A 82 42.083 20.523 4.452 0.008 +ATOM 158 CA GLN A 83 37.038 19.933 4.244 0.002 +ATOM 159 CB GLN A 83 36.349 22.009 4.019 0.001 +ATOM 160 CA ILE A 84 36.591 17.691 1.251 0.006 +ATOM 161 CB ILE A 84 37.864 16.472 1.056 0.005 +ATOM 162 CA GLU A 85 32.952 16.877 0.609 0.004 +ATOM 163 CB GLU A 85 30.911 17.684 0.222 0.000 +ATOM 164 CA VAL A 86 31.059 13.554 0.732 0.006 +ATOM 165 CB VAL A 86 31.567 12.368 0.252 0.022 +ATOM 166 CA THR A 87 27.859 12.007 -0.657 0.011 +ATOM 167 CB THR A 87 27.243 13.023 -1.455 0.034 +ATOM 168 CA PHE A 88 26.963 8.328 -0.378 0.011 +ATOM 169 CB PHE A 88 28.449 7.009 0.687 0.003 +ATOM 170 CA ASP A 89 24.296 8.276 -3.083 0.005 +ATOM 171 CB ASP A 89 23.625 9.241 -4.361 0.002 +ATOM 172 CA ILE A 90 22.073 5.291 -3.773 0.003 +ATOM 173 CB ILE A 90 22.231 4.044 -2.508 0.003 +ATOM 174 CA ASP A 91 19.794 5.659 -6.812 0.009 +ATOM 175 CB ASP A 91 20.567 5.148 -8.206 0.001 +ATOM 176 CA ALA A 92 16.562 3.873 -7.636 0.002 +ATOM 177 CB ALA A 92 16.074 4.168 -8.111 0.002 +ATOM 178 CA ASP A 93 18.412 1.160 -9.539 0.002 +ATOM 179 CB ASP A 93 18.474 1.627 -11.172 0.005 +ATOM 180 CA GLY A 94 20.236 0.201 -6.373 0.002 +ATOM 181 CA ILE A 95 23.446 2.019 -7.456 0.001 +ATOM 182 CB ILE A 95 23.771 1.797 -9.214 0.001 +ATOM 183 CA LEU A 96 25.943 3.268 -4.885 0.003 +ATOM 184 CB LEU A 96 26.858 3.228 -3.163 0.009 +ATOM 185 CA HIS A 97 27.733 6.347 -6.179 0.010 +ATOM 186 CB HIS A 97 26.555 6.556 -7.901 0.009 +ATOM 187 CA VAL A 98 30.552 7.892 -4.063 0.015 +ATOM 188 CB VAL A 98 31.332 7.364 -2.983 0.005 +ATOM 189 CA SER A 99 32.207 11.286 -4.462 0.012 +ATOM 190 CB SER A 99 31.691 12.048 -5.163 0.004 +ATOM 191 CA ALA A 100 34.989 13.740 -3.580 0.001 +ATOM 192 CB ALA A 100 35.564 13.940 -4.010 0.001 +ATOM 193 CA LYS A 101 35.331 17.494 -3.118 0.007 +ATOM 194 CB LYS A 101 33.324 18.418 -4.362 0.002 +ATOM 195 CA ASP A 102 36.141 21.171 -3.620 0.009 +ATOM 196 CB ASP A 102 36.833 22.692 -3.969 0.005 +ATOM 197 CA LYS A 103 35.661 23.662 -0.785 0.021 +ATOM 198 CB LYS A 103 33.835 22.257 0.336 0.001 +ATOM 199 CA ASN A 104 39.210 24.531 -1.889 0.005 +ATOM 200 CB ASN A 104 40.841 24.866 -1.807 0.015 +ATOM 201 CA SER A 105 40.490 23.177 -5.221 0.019 +ATOM 202 CB SER A 105 41.233 22.501 -5.856 0.007 +ATOM 203 CA GLY A 106 37.683 21.885 -7.468 0.005 +ATOM 204 CA LYS A 107 38.813 18.255 -7.401 0.001 +ATOM 205 CB LYS A 107 41.245 18.519 -8.046 0.001 +ATOM 206 CA GLU A 108 36.180 15.529 -7.853 0.002 +ATOM 207 CB GLU A 108 33.995 15.049 -7.699 0.002 +ATOM 208 CA GLN A 109 36.715 11.758 -7.476 0.006 +ATOM 209 CB GLN A 109 38.706 11.221 -8.457 0.003 +ATOM 210 CA LYS A 110 34.069 9.142 -8.299 0.004 +ATOM 211 CB LYS A 110 31.849 10.088 -8.916 0.005 +ATOM 212 CA ILE A 111 33.537 5.468 -7.367 0.005 +ATOM 213 CB ILE A 111 34.070 4.443 -5.994 0.005 +ATOM 214 CA THR A 112 30.394 3.698 -8.572 0.000 +ATOM 215 CB THR A 112 29.636 4.117 -9.659 0.007 +ATOM 216 CA ILE A 113 29.292 0.305 -7.225 0.002 +ATOM 217 CB ILE A 113 30.024 0.318 -5.604 0.002 +ATOM 218 CA LYS A 114 26.748 -2.161 -8.629 0.001 +ATOM 219 CB LYS A 114 27.882 -3.913 -10.045 0.004 +ATOM 220 CA ALA A 115 23.714 -2.987 -6.531 0.004 +ATOM 221 CB ALA A 115 23.111 -2.789 -6.905 0.006 +ATOM 222 CA SER A 116 24.674 -6.665 -6.551 0.001 +ATOM 223 CB SER A 116 25.097 -7.046 -7.556 0.002 +ATOM 224 CA SER A 117 28.014 -5.887 -4.865 0.009 +ATOM 225 CB SER A 117 28.731 -5.206 -5.478 0.000 +ATOM 226 CA GLY A 118 28.319 -6.128 -1.070 0.007 +ATOM 227 CA LEU A 119 27.530 -9.092 1.196 0.015 +ATOM 228 CB LEU A 119 28.298 -8.908 2.963 0.004 +ATOM 229 CA ASN A 120 25.129 -11.855 0.232 0.089 +ATOM 230 CB ASN A 120 25.465 -13.425 0.397 0.002 +ATOM 231 CA GLU A 121 22.103 -11.973 2.550 0.095 +ATOM 232 CB GLU A 121 20.169 -12.992 1.582 0.043 +ATOM 233 CA ASP A 122 23.505 -14.953 4.438 0.008 +ATOM 234 CB ASP A 122 22.923 -16.485 4.064 0.003 +ATOM 235 CA GLU A 123 26.607 -12.902 5.024 0.022 +ATOM 236 CB GLU A 123 27.810 -13.141 3.135 0.018 +ATOM 237 CA ILE A 124 24.477 -9.839 5.706 0.031 +ATOM 238 CB ILE A 124 23.124 -9.430 4.658 0.012 +ATOM 239 CA GLN A 125 22.853 -11.803 8.530 0.035 +ATOM 240 CB GLN A 125 21.496 -13.671 8.243 0.053 +ATOM 241 CA LYS A 126 26.289 -12.832 9.666 0.020 +ATOM 242 CB LYS A 126 28.571 -13.870 9.569 0.007 +ATOM 243 CA MET A 127 26.937 -9.117 9.680 0.025 +ATOM 244 CB MET A 127 29.160 -9.402 9.596 0.021 +ATOM 245 CA VAL A 128 24.254 -8.650 12.335 0.007 +ATOM 246 CB VAL A 128 22.861 -8.471 12.071 0.012 +ATOM 247 CA ARG A 129 25.014 -11.997 13.956 0.007 +ATOM 248 CB ARG A 129 24.208 -14.509 12.505 0.005 +ATOM 249 CA ASP A 130 28.613 -11.101 14.755 0.037 +ATOM 250 CB ASP A 130 29.591 -12.070 13.794 0.001 +ATOM 251 CA ALA A 131 28.022 -7.382 15.265 0.065 +ATOM 252 CB ALA A 131 27.592 -6.940 14.829 0.020 +ATOM 253 CA GLU A 132 26.040 -7.975 18.443 0.086 +ATOM 254 CB GLU A 132 23.888 -8.877 18.111 0.051 +ATOM 255 CA ALA A 133 28.335 -10.834 19.456 0.010 +ATOM 256 CB ALA A 133 28.397 -11.481 19.069 0.018 +ATOM 257 CA ASN A 134 31.130 -8.293 19.655 0.072 +ATOM 258 CB ASN A 134 31.812 -9.315 18.598 0.008 +ATOM 259 CA ALA A 135 28.874 -5.364 20.574 0.051 +ATOM 260 CB ALA A 135 28.162 -5.369 20.775 0.045 +ATOM 261 CA GLU A 136 30.913 -4.525 23.682 0.035 +ATOM 262 CB GLU A 136 31.229 -6.225 25.279 0.054 +ATOM 263 CA ALA A 137 34.158 -5.345 21.905 0.004 +ATOM 264 CB ALA A 137 34.378 -5.984 21.540 0.009 +ATOM 265 CA ASP A 138 33.216 -2.640 19.448 0.004 +ATOM 266 CB ASP A 138 32.623 -3.573 18.106 0.002 +ATOM 267 CA ARG A 139 32.409 -0.472 22.477 0.010 +ATOM 268 CB ARG A 139 30.512 0.630 24.490 0.003 +ATOM 269 CA LYS A 140 35.948 -1.002 23.738 0.016 +ATOM 270 CB LYS A 140 36.242 -2.241 25.961 0.004 +ATOM 271 CA PHE A 141 37.612 -0.900 20.287 0.065 +ATOM 272 CB PHE A 141 38.046 -0.251 18.107 0.005 +ATOM 273 CA GLU A 142 36.187 2.562 19.687 0.035 +ATOM 274 CB GLU A 142 33.915 3.078 19.993 0.072 +ATOM 275 CA GLU A 143 36.753 3.472 23.314 0.001 +ATOM 276 CB GLU A 143 36.250 2.903 25.406 0.006 +ATOM 277 CA LEU A 144 40.479 3.302 22.623 0.002 +ATOM 278 CB LEU A 144 41.840 1.949 22.237 0.001 +ATOM 279 CA VAL A 145 40.049 5.068 19.274 0.003 +ATOM 280 CB VAL A 145 39.888 4.605 17.942 0.007 +ATOM 281 CA GLN A 146 38.565 8.188 20.836 0.010 +ATOM 282 CB GLN A 146 36.817 9.263 21.750 0.002 +ATOM 283 CA THR A 147 40.871 8.113 23.856 0.031 +ATOM 284 CB THR A 147 41.557 7.255 24.641 0.003 +ATOM 285 CA ARG A 148 44.060 8.170 21.841 0.037 +ATOM 286 CB ARG A 148 44.421 6.370 19.377 0.012 +ATOM 287 CA ASN A 149 42.498 10.177 19.020 0.002 +ATOM 288 CB ASN A 149 41.850 9.658 17.560 0.011 +ATOM 289 CA GLN A 150 42.243 12.927 21.633 0.005 +ATOM 290 CB GLN A 150 40.481 12.485 22.913 0.001 +ATOM 291 CA GLY A 151 45.907 12.472 22.454 0.004 +ATOM 292 CA ASP A 152 46.988 12.836 18.840 0.002 +ATOM 293 CB ASP A 152 47.122 12.415 17.202 0.003 +ATOM 294 CA HIS A 153 45.243 16.204 19.038 0.000 +ATOM 295 CB HIS A 153 43.978 17.845 19.498 0.003 +ATOM 296 CA LEU A 154 47.093 16.811 22.293 0.009 +ATOM 297 CB LEU A 154 46.870 16.498 24.183 0.001 +ATOM 298 CA LEU A 155 50.333 15.723 20.681 0.006 +ATOM 299 CB LEU A 155 51.635 14.367 20.228 0.002 +ATOM 300 CA HIS A 156 49.727 17.798 17.555 0.002 +ATOM 301 CB HIS A 156 49.346 18.033 15.490 0.001 +ATOM 302 CA SER A 157 48.427 20.801 19.435 0.011 +ATOM 303 CB SER A 157 47.312 20.877 19.710 0.003 +ATOM 304 CA THR A 158 51.201 20.805 22.017 0.013 +ATOM 305 CB THR A 158 51.599 21.068 23.359 0.009 +ATOM 306 CA ARG A 159 53.985 19.851 19.608 0.113 +ATOM 307 CB ARG A 159 55.090 17.150 19.100 0.003 +ATOM 308 CA LYS A 160 53.834 23.190 17.859 0.093 +ATOM 309 CB LYS A 160 51.313 23.863 17.148 0.098 +ATOM 310 CA GLN A 161 52.139 25.074 20.662 0.025 +ATOM 311 CB GLN A 161 50.110 24.887 21.636 0.001 +ATOM 312 CA VAL A 162 55.383 24.958 22.653 0.066 +ATOM 313 CB VAL A 162 56.216 23.846 22.785 0.020 +ATOM 314 CA GLU A 163 57.316 25.830 19.507 0.073 +ATOM 315 CB GLU A 163 57.163 25.753 17.184 0.056 +ATOM 316 CA GLU A 164 55.428 29.088 19.141 0.013 +ATOM 317 CB GLU A 164 53.252 29.530 18.621 0.057 +ATOM 318 CA ALA A 165 55.978 29.825 22.795 0.003 +ATOM 319 CB ALA A 165 55.766 29.413 23.377 0.009 +ATOM 320 CA GLY A 166 59.662 29.707 21.864 0.000 +ATOM 321 CA ASP A 167 61.548 31.890 24.307 0.003 +ATOM 322 CB ASP A 167 62.966 32.447 23.514 0.003 +ATOM 323 CA LYS A 168 58.242 32.589 26.035 0.002 +ATOM 324 CB LYS A 168 56.438 33.841 24.811 0.002 +ATOM 325 CA LEU A 169 58.366 29.118 27.638 0.002 +ATOM 326 CB LEU A 169 57.757 27.318 27.160 0.002 +ATOM 327 CA PRO A 170 60.447 28.313 30.706 0.000 +ATOM 328 CB PRO A 170 59.406 28.909 31.352 0.001 +ATOM 329 CA ALA A 171 63.252 25.824 30.211 0.003 +ATOM 330 CB ALA A 171 63.975 26.015 30.287 0.016 +ATOM 331 CA ASP A 172 62.090 23.828 33.227 0.006 +ATOM 332 CB ASP A 172 62.741 24.365 34.708 0.002 +ATOM 333 CA ASP A 173 58.630 23.743 31.684 0.001 +ATOM 334 CB ASP A 173 57.825 25.055 32.417 0.001 +ATOM 335 CA LYS A 174 60.020 22.970 28.219 0.001 +ATOM 336 CB LYS A 174 61.041 23.345 25.924 0.002 +ATOM 337 CA THR A 175 61.927 19.954 29.466 0.002 +ATOM 338 CB THR A 175 63.133 20.009 30.163 0.006 +ATOM 339 CA ALA A 176 59.017 18.325 31.250 0.004 +ATOM 340 CB ALA A 176 58.651 18.587 31.870 0.004 +ATOM 341 CA ILE A 177 56.768 18.799 28.228 0.003 +ATOM 342 CB ILE A 177 56.168 20.286 29.054 0.011 +ATOM 343 CA GLU A 178 59.360 17.479 25.797 0.002 +ATOM 344 CB GLU A 178 60.265 18.935 24.335 0.008 +ATOM 345 CA SER A 179 59.595 14.290 27.873 0.003 +ATOM 346 CB SER A 179 60.329 14.441 28.755 0.018 +ATOM 347 CA ALA A 180 55.850 14.108 28.231 0.000 +ATOM 348 CB ALA A 180 55.431 14.577 28.650 0.004 +ATOM 349 CA LEU A 181 55.396 14.577 24.516 0.001 +ATOM 350 CB LEU A 181 54.963 16.323 23.773 0.001 +ATOM 351 CA THR A 182 57.856 11.775 23.807 0.005 +ATOM 352 CB THR A 182 59.254 11.749 23.808 0.004 +ATOM 353 CA ALA A 183 56.065 9.451 26.211 0.003 +ATOM 354 CB ALA A 183 55.958 9.588 26.939 0.001 +ATOM 355 CA LEU A 184 52.735 10.330 24.605 0.002 +ATOM 356 CB LEU A 184 51.179 11.456 24.480 0.002 +ATOM 357 CA GLU A 185 54.133 9.611 21.169 0.001 +ATOM 358 CB GLU A 185 55.348 10.303 19.412 0.003 +ATOM 359 CA THR A 186 55.283 6.211 22.399 0.002 +ATOM 360 CB THR A 186 56.458 5.880 23.079 0.001 +ATOM 361 CA ALA A 187 51.954 5.682 24.149 0.001 +ATOM 362 CB ALA A 187 51.690 6.116 24.696 0.002 +ATOM 363 CA LEU A 188 50.123 6.502 20.926 0.001 +ATOM 364 CB LEU A 188 49.460 8.335 20.758 0.000 +ATOM 365 CA LYS A 189 52.074 3.732 19.162 0.001 +ATOM 366 CB LYS A 189 54.173 4.633 18.081 0.001 +ATOM 367 CA GLY A 190 50.394 0.950 21.189 0.003 +ATOM 368 CA GLU A 191 47.047 -0.418 22.375 0.004 +ATOM 369 CB GLU A 191 46.517 -1.306 20.354 0.002 +ATOM 370 CA ASP A 192 46.772 0.430 26.085 0.007 +ATOM 371 CB ASP A 192 47.497 0.260 27.614 0.010 +ATOM 372 CA LYS A 193 44.123 3.087 26.588 0.004 +ATOM 373 CB LYS A 193 41.703 3.487 27.139 0.011 +ATOM 374 CA ALA A 194 45.184 3.582 30.206 0.005 +ATOM 375 CB ALA A 194 45.152 3.063 30.739 0.009 +ATOM 376 CA ALA A 195 48.792 4.150 29.149 0.006 +ATOM 377 CB ALA A 195 49.220 3.650 28.780 0.004 +ATOM 378 CA ILE A 196 47.594 6.730 26.636 0.001 +ATOM 379 CB ILE A 196 47.061 6.035 25.086 0.001 +ATOM 380 CA GLU A 197 45.354 8.252 29.278 0.004 +ATOM 381 CB GLU A 197 43.356 7.333 29.638 0.014 +ATOM 382 CA ALA A 198 48.103 7.932 31.893 0.005 +ATOM 383 CB ALA A 198 48.588 7.389 32.029 0.012 +ATOM 384 CA LYS A 199 50.588 9.868 29.821 0.005 +ATOM 385 CB LYS A 199 52.380 8.422 28.767 0.039 +ATOM 386 CA MET A 200 47.923 12.320 28.582 0.000 +ATOM 387 CB MET A 200 46.313 11.902 27.214 0.004 +ATOM 388 CA GLN A 201 47.460 13.347 32.194 0.000 +ATOM 389 CB GLN A 201 46.901 12.208 34.037 0.005 +ATOM 390 CA GLU A 202 51.236 13.612 32.546 0.001 +ATOM 391 CB GLU A 202 53.316 12.876 32.332 0.002 +ATOM 392 CA LEU A 203 51.132 16.110 29.699 0.001 +ATOM 393 CB LEU A 203 51.083 15.892 27.784 0.004 +ATOM 394 CA ALA A 204 48.272 17.800 31.494 0.001 +ATOM 395 CB ALA A 204 47.583 17.508 31.600 0.003 +ATOM 396 CA GLN A 205 50.257 17.725 34.747 0.001 +ATOM 397 CB GLN A 205 49.591 15.998 35.972 0.002 +ATOM 398 CA VAL A 206 53.060 19.777 33.220 0.006 +ATOM 399 CB VAL A 206 53.913 18.695 32.914 0.001 +ATOM 400 CA SER A 207 51.668 22.100 30.526 0.003 +ATOM 401 CB SER A 207 51.553 21.353 29.639 0.002 +ATOM 402 CA GLN A 208 50.171 24.629 32.975 0.001 +ATOM 403 CB GLN A 208 49.299 24.922 35.005 0.002 +ATOM 404 CA LYS A 209 52.537 27.425 31.919 0.001 +ATOM 405 CB LYS A 209 53.933 29.549 31.995 0.002 +ATOM 406 CA LEU A 210 52.331 26.623 28.219 0.001 +ATOM 407 CB LEU A 210 52.279 25.858 26.452 0.004 +ATOM 408 CA MET A 211 48.567 26.777 28.315 0.012 +ATOM 409 CB MET A 211 47.980 24.738 27.901 0.001 +ATOM 410 CA GLU A 212 48.863 30.189 29.952 0.009 +ATOM 411 CB GLU A 212 50.140 31.501 31.206 0.005 +ATOM 412 CA ILE A 213 51.163 31.201 27.101 0.007 +ATOM 413 CB ILE A 213 52.901 31.265 27.463 0.002 +ATOM 414 CA ALA A 214 49.117 29.411 24.449 0.001 +ATOM 415 CB ALA A 214 48.997 28.686 24.400 0.009 +ATOM 416 CA GLN A 215 45.955 31.024 25.804 0.002 +ATOM 417 CB GLN A 215 44.561 32.057 27.175 0.001 +TER +ATOM 418 CA ASN B 1 35.872 16.927 12.753 0.001 +ATOM 419 CB ASN B 1 35.856 18.466 13.446 0.003 +ATOM 420 CA ARG B 2 36.669 13.336 11.790 0.003 +ATOM 421 CB ARG B 2 35.754 11.064 13.534 0.000 +ATOM 422 CA LEU B 3 40.017 12.803 10.100 0.005 +ATOM 423 CB LEU B 3 41.160 14.063 11.096 0.018 +ATOM 424 CA LEU B 4 40.363 9.794 7.760 0.016 +ATOM 425 CB LEU B 4 38.642 9.429 8.676 0.026 +ATOM 426 CA LEU B 5 43.844 8.900 6.513 0.019 +ATOM 427 CB LEU B 5 44.697 7.717 7.751 0.003 +ATOM 428 CA THR B 6 46.195 8.632 3.549 0.006 +ATOM 429 CB THR B 6 47.144 9.531 3.057 0.010 +ATOM 430 CA GLY B 7 47.163 5.540 1.638 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.80 ENERGY -2.66794E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.635 0.704 -0.206 0.007 +ATOM 3 CA LEU A 2 3.616 -3.760 0.000 0.006 +ATOM 4 CB LEU A 2 2.946 -5.309 -0.931 0.003 +ATOM 5 CA LEU A 3 7.394 -3.714 0.679 0.005 +ATOM 6 CB LEU A 3 8.047 -4.599 -1.109 0.019 +ATOM 7 CA LEU A 4 10.126 -1.062 0.373 0.001 +ATOM 8 CB LEU A 4 9.761 -0.002 1.925 0.005 +ATOM 9 CA ASP A 5 13.596 -1.313 -1.201 0.005 +ATOM 10 CB ASP A 5 13.431 -0.953 -2.857 0.003 +ATOM 11 CA VAL A 6 16.013 -0.894 1.700 0.002 +ATOM 12 CB VAL A 6 15.200 -1.363 2.779 0.000 +ATOM 13 CA THR A 7 19.735 -1.048 2.506 0.001 +ATOM 14 CB THR A 7 20.490 0.097 2.820 0.000 +ATOM 15 CA PRO A 8 20.260 -4.137 4.695 0.001 +ATOM 16 CB PRO A 8 20.751 -4.629 3.561 0.001 +ATOM 17 CA LEU A 9 23.601 -3.031 6.132 0.000 +ATOM 18 CB LEU A 9 24.618 -4.649 6.423 0.003 +ATOM 19 CA SER A 10 25.279 0.274 6.930 0.007 +ATOM 20 CB SER A 10 25.299 0.422 8.089 0.006 +ATOM 21 CA LEU A 11 27.251 2.132 4.217 0.002 +ATOM 22 CB LEU A 11 26.358 1.553 2.578 0.006 +ATOM 23 CA GLY A 12 30.665 3.335 5.262 0.004 +ATOM 24 CA ILE A 13 34.021 5.097 5.385 0.006 +ATOM 25 CB ILE A 13 33.462 6.475 6.331 0.006 +ATOM 26 CA GLU A 14 37.291 4.586 7.261 0.022 +ATOM 27 CB GLU A 14 39.025 3.257 7.435 0.008 +ATOM 28 CA THR A 15 38.924 6.026 10.415 0.004 +ATOM 29 CB THR A 15 38.557 6.362 11.816 0.017 +ATOM 30 CA MET A 16 42.351 7.319 11.647 0.001 +ATOM 31 CB MET A 16 42.806 9.203 12.467 0.005 +ATOM 32 CA GLY A 17 42.964 4.236 13.767 0.005 +ATOM 33 CA GLY A 18 40.417 1.980 12.079 0.003 +ATOM 34 CA VAL A 19 36.715 2.741 12.684 0.003 +ATOM 35 CB VAL A 19 36.113 3.540 13.699 0.005 +ATOM 36 CA MET A 20 34.058 2.744 9.921 0.010 +ATOM 37 CB MET A 20 32.272 1.872 9.205 0.002 +ATOM 38 CA THR A 21 31.962 5.876 10.578 0.003 +ATOM 39 CB THR A 21 30.762 6.515 11.220 0.005 +ATOM 40 CA THR A 22 28.706 5.342 8.675 0.003 +ATOM 41 CB THR A 22 27.656 4.703 9.364 0.004 +ATOM 42 CA LEU A 23 27.191 7.659 6.083 0.002 +ATOM 43 CB LEU A 23 28.661 8.663 5.262 0.000 +ATOM 44 CA ILE A 24 24.283 5.326 5.386 0.004 +ATOM 45 CB ILE A 24 23.742 5.612 3.725 0.004 +ATOM 46 CA ALA A 25 22.372 3.560 8.201 0.005 +ATOM 47 CB ALA A 25 22.026 4.056 8.640 0.000 +ATOM 48 CA LYS A 26 20.669 0.199 8.711 0.004 +ATOM 49 CB LYS A 26 20.618 -1.854 10.182 0.005 +ATOM 50 CA ASN A 27 17.400 -0.449 6.938 0.001 +ATOM 51 CB ASN A 27 17.100 -1.663 8.041 0.000 +ATOM 52 CA THR A 28 17.486 2.953 5.214 0.005 +ATOM 53 CB THR A 28 18.448 3.961 5.427 0.002 +ATOM 54 CA THR A 29 15.093 3.170 2.297 0.008 +ATOM 55 CB THR A 29 13.764 3.515 2.523 0.002 +ATOM 56 CA ILE A 30 16.614 3.704 -1.166 0.006 +ATOM 57 CB ILE A 30 17.661 2.403 -1.731 0.007 +ATOM 58 CA PRO A 31 16.679 6.974 -3.062 0.003 +ATOM 59 CB PRO A 31 15.699 6.698 -3.963 0.009 +ATOM 60 CA THR A 32 19.231 8.344 -0.588 0.005 +ATOM 61 CB THR A 32 19.355 7.519 0.552 0.002 +ATOM 62 CA LYS A 33 21.792 11.138 -0.620 0.002 +ATOM 63 CB LYS A 33 22.592 12.843 -2.318 0.005 +ATOM 64 CA HIS A 34 23.707 11.394 2.665 0.002 +ATOM 65 CB HIS A 34 22.297 10.396 3.835 0.002 +ATOM 66 CA SER A 35 26.657 13.670 3.484 0.006 +ATOM 67 CB SER A 35 26.678 14.323 2.503 0.003 +ATOM 68 CA GLN A 36 29.667 14.064 5.803 0.009 +ATOM 69 CB GLN A 36 29.954 13.173 7.794 0.003 +ATOM 70 CA VAL A 37 32.498 16.558 6.571 0.014 +ATOM 71 CB VAL A 37 32.822 17.962 6.282 0.041 +ATOM 72 CA PHE A 38 35.797 14.776 7.438 0.014 +ATOM 73 CB PHE A 38 34.773 12.992 6.507 0.002 +ATOM 74 CA SER A 39 39.384 16.097 7.185 0.001 +ATOM 75 CB SER A 39 39.790 17.197 7.153 0.007 +ATOM 76 CA THR A 40 42.994 15.148 6.455 0.002 +ATOM 77 CB THR A 40 43.922 16.014 5.916 0.002 +ATOM 78 CA ALA A 41 44.822 13.707 9.441 0.029 +ATOM 79 CB ALA A 41 44.755 12.935 9.355 0.010 +ATOM 80 CA GLU A 42 48.183 15.518 9.104 0.030 +ATOM 81 CB GLU A 42 49.603 13.868 8.035 0.056 +ATOM 82 CA ASP A 43 50.372 18.442 8.112 0.004 +ATOM 83 CB ASP A 43 50.494 19.084 9.661 0.005 +ATOM 84 CA ASN A 44 50.647 18.573 4.329 0.009 +ATOM 85 CB ASN A 44 52.003 19.257 3.571 0.000 +ATOM 86 CA GLN A 45 48.626 15.404 3.826 0.001 +ATOM 87 CB GLN A 45 47.456 13.671 4.603 0.004 +ATOM 88 CA SER A 46 48.941 15.768 0.043 0.006 +ATOM 89 CB SER A 46 49.511 15.733 -0.996 0.007 +ATOM 90 CA ALA A 47 46.190 13.429 -1.135 0.006 +ATOM 91 CB ALA A 47 46.347 13.477 -1.874 0.001 +ATOM 92 CA VAL A 48 45.347 9.708 -1.091 0.008 +ATOM 93 CB VAL A 48 44.660 10.272 -0.056 0.003 +ATOM 94 CA SER A 49 42.499 7.754 0.594 0.011 +ATOM 95 CB SER A 49 43.028 6.882 1.065 0.028 +ATOM 96 CA ILE A 50 39.064 6.174 0.678 0.011 +ATOM 97 CB ILE A 50 38.000 7.507 0.128 0.009 +ATOM 98 CA HIS A 51 38.054 2.603 1.464 0.018 +ATOM 99 CB HIS A 51 38.496 1.013 2.674 0.007 +ATOM 100 CA VAL A 52 34.306 1.829 1.253 0.001 +ATOM 101 CB VAL A 52 33.240 2.469 0.460 0.005 +ATOM 102 CA LEU A 53 32.648 -0.552 3.792 0.003 +ATOM 103 CB LEU A 53 34.081 -1.045 5.016 0.002 +ATOM 104 CA GLN A 54 29.220 -2.172 3.848 0.010 +ATOM 105 CB GLN A 54 27.840 -3.694 2.991 0.006 +ATOM 106 CA GLY A 55 28.451 -2.587 7.579 0.006 +ATOM 107 CA GLU A 56 27.799 -3.162 11.330 0.003 +ATOM 108 CB GLU A 56 25.574 -2.820 11.194 0.004 +ATOM 109 CA ARG A 57 31.302 -3.449 12.766 0.003 +ATOM 110 CB ARG A 57 32.112 -6.062 14.021 0.001 +ATOM 111 CA LYS A 58 33.104 -0.431 14.235 0.006 +ATOM 112 CB LYS A 58 31.192 -0.179 15.949 0.003 +ATOM 113 CA ARG A 59 36.538 -1.964 13.501 0.002 +ATOM 114 CB ARG A 59 38.615 -3.511 15.036 0.004 +ATOM 115 CA ALA A 60 36.683 -1.195 9.789 0.002 +ATOM 116 CB ALA A 60 37.053 -0.658 9.480 0.004 +ATOM 117 CA ALA A 61 38.568 -4.391 9.170 0.005 +ATOM 118 CB ALA A 61 39.245 -4.311 9.461 0.003 +ATOM 119 CA ASP A 62 35.506 -6.313 10.403 0.002 +ATOM 120 CB ASP A 62 36.014 -6.486 12.010 0.003 +ATOM 121 CA ASN A 63 33.247 -4.848 7.696 0.009 +ATOM 122 CB ASN A 63 32.646 -3.589 8.639 0.001 +ATOM 123 CA LYS A 64 33.137 -5.781 4.023 0.004 +ATOM 124 CB LYS A 64 32.359 -6.938 1.878 0.004 +ATOM 125 CA SER A 65 35.282 -3.448 1.966 0.001 +ATOM 126 CB SER A 65 36.382 -3.521 1.594 0.001 +ATOM 127 CA LEU A 66 33.310 -2.614 -1.171 0.002 +ATOM 128 CB LEU A 66 31.471 -2.600 -0.568 0.002 +ATOM 129 CA GLY A 67 36.183 -0.724 -2.816 0.002 +ATOM 130 CA GLN A 68 38.959 1.884 -2.706 0.004 +ATOM 131 CB GLN A 68 40.729 1.890 -1.357 0.001 +ATOM 132 CA PHE A 69 39.344 5.570 -3.625 0.003 +ATOM 133 CB PHE A 69 37.693 6.933 -4.384 0.002 +ATOM 134 CA ASN A 70 41.880 8.377 -4.134 0.001 +ATOM 135 CB ASN A 70 43.248 7.509 -3.670 0.001 +ATOM 136 CA LEU A 71 41.303 12.102 -4.607 0.008 +ATOM 137 CB LEU A 71 40.372 13.681 -4.012 0.005 +ATOM 138 CA ASP A 72 44.575 13.943 -4.951 0.003 +ATOM 139 CB ASP A 72 45.459 13.466 -6.282 0.001 +ATOM 140 CA GLY A 73 46.088 17.416 -5.085 0.001 +ATOM 141 CA ILE A 74 45.284 19.024 -1.732 0.003 +ATOM 142 CB ILE A 74 46.121 18.597 -0.152 0.002 +ATOM 143 CA ASN A 75 46.933 22.416 -1.184 0.001 +ATOM 144 CB ASN A 75 46.272 23.102 -2.569 0.008 +ATOM 145 CA PRO A 76 49.321 22.386 1.744 0.004 +ATOM 146 CB PRO A 76 50.074 23.001 0.793 0.000 +ATOM 147 CA ALA A 77 47.353 23.036 4.943 0.003 +ATOM 148 CB ALA A 77 46.603 23.026 4.842 0.007 +ATOM 149 CA PRO A 78 47.585 22.122 8.654 0.006 +ATOM 150 CB PRO A 78 47.284 23.481 8.723 0.000 +ATOM 151 CA ARG A 79 45.804 19.093 10.123 0.007 +ATOM 152 CB ARG A 79 45.748 17.264 12.486 0.001 +ATOM 153 CA GLY A 80 41.989 19.106 10.199 0.009 +ATOM 154 CA MET A 81 41.540 22.164 7.989 0.007 +ATOM 155 CB MET A 81 42.482 23.996 8.627 0.003 +ATOM 156 CA PRO A 82 40.761 20.778 4.542 0.004 +ATOM 157 CB PRO A 82 42.094 20.534 4.462 0.006 +ATOM 158 CA GLN A 83 37.045 19.958 4.259 0.002 +ATOM 159 CB GLN A 83 36.351 22.026 4.029 0.002 +ATOM 160 CA ILE A 84 36.592 17.700 1.259 0.006 +ATOM 161 CB ILE A 84 37.874 16.486 1.068 0.005 +ATOM 162 CA GLU A 85 32.946 16.901 0.620 0.004 +ATOM 163 CB GLU A 85 30.914 17.700 0.231 0.001 +ATOM 164 CA VAL A 86 31.078 13.572 0.742 0.005 +ATOM 165 CB VAL A 86 31.584 12.374 0.260 0.027 +ATOM 166 CA THR A 87 27.863 12.020 -0.646 0.005 +ATOM 167 CB THR A 87 27.237 13.050 -1.456 0.024 +ATOM 168 CA PHE A 88 26.974 8.331 -0.371 0.006 +ATOM 169 CB PHE A 88 28.452 7.023 0.689 0.003 +ATOM 170 CA ASP A 89 24.306 8.299 -3.064 0.003 +ATOM 171 CB ASP A 89 23.631 9.261 -4.352 0.002 +ATOM 172 CA ILE A 90 22.071 5.305 -3.768 0.002 +ATOM 173 CB ILE A 90 22.231 4.060 -2.498 0.004 +ATOM 174 CA ASP A 91 19.803 5.671 -6.810 0.006 +ATOM 175 CB ASP A 91 20.574 5.168 -8.198 0.002 +ATOM 176 CA ALA A 92 16.572 3.887 -7.638 0.002 +ATOM 177 CB ALA A 92 16.080 4.183 -8.101 0.002 +ATOM 178 CA ASP A 93 18.416 1.176 -9.531 0.002 +ATOM 179 CB ASP A 93 18.478 1.642 -11.161 0.004 +ATOM 180 CA GLY A 94 20.244 0.213 -6.374 0.003 +ATOM 181 CA ILE A 95 23.445 2.032 -7.447 0.003 +ATOM 182 CB ILE A 95 23.778 1.813 -9.206 0.001 +ATOM 183 CA LEU A 96 25.946 3.284 -4.887 0.002 +ATOM 184 CB LEU A 96 26.868 3.237 -3.160 0.009 +ATOM 185 CA HIS A 97 27.746 6.365 -6.173 0.007 +ATOM 186 CB HIS A 97 26.569 6.576 -7.893 0.009 +ATOM 187 CA VAL A 98 30.540 7.895 -4.067 0.014 +ATOM 188 CB VAL A 98 31.340 7.375 -2.975 0.004 +ATOM 189 CA SER A 99 32.213 11.309 -4.462 0.010 +ATOM 190 CB SER A 99 31.694 12.070 -5.153 0.004 +ATOM 191 CA ALA A 100 35.004 13.762 -3.578 0.001 +ATOM 192 CB ALA A 100 35.569 13.954 -4.005 0.002 +ATOM 193 CA LYS A 101 35.331 17.502 -3.109 0.007 +ATOM 194 CB LYS A 101 33.326 18.431 -4.356 0.002 +ATOM 195 CA ASP A 102 36.135 21.191 -3.612 0.006 +ATOM 196 CB ASP A 102 36.831 22.706 -3.962 0.006 +ATOM 197 CA LYS A 103 35.683 23.681 -0.790 0.017 +ATOM 198 CB LYS A 103 33.838 22.273 0.346 0.000 +ATOM 199 CA ASN A 104 39.219 24.560 -1.859 0.003 +ATOM 200 CB ASN A 104 40.836 24.879 -1.796 0.010 +ATOM 201 CA SER A 105 40.499 23.186 -5.226 0.017 +ATOM 202 CB SER A 105 41.240 22.511 -5.849 0.003 +ATOM 203 CA GLY A 106 37.689 21.899 -7.470 0.004 +ATOM 204 CA LYS A 107 38.817 18.269 -7.394 0.001 +ATOM 205 CB LYS A 107 41.249 18.536 -8.040 0.001 +ATOM 206 CA GLU A 108 36.189 15.549 -7.850 0.002 +ATOM 207 CB GLU A 108 34.000 15.067 -7.696 0.002 +ATOM 208 CA GLN A 109 36.713 11.781 -7.468 0.003 +ATOM 209 CB GLN A 109 38.715 11.238 -8.453 0.002 +ATOM 210 CA LYS A 110 34.072 9.159 -8.285 0.004 +ATOM 211 CB LYS A 110 31.856 10.099 -8.907 0.004 +ATOM 212 CA ILE A 111 33.542 5.495 -7.362 0.004 +ATOM 213 CB ILE A 111 34.073 4.467 -5.987 0.007 +ATOM 214 CA THR A 112 30.403 3.719 -8.564 0.001 +ATOM 215 CB THR A 112 29.634 4.137 -9.649 0.007 +ATOM 216 CA ILE A 113 29.288 0.319 -7.219 0.001 +ATOM 217 CB ILE A 113 30.032 0.337 -5.599 0.003 +ATOM 218 CA LYS A 114 26.754 -2.139 -8.621 0.001 +ATOM 219 CB LYS A 114 27.888 -3.890 -10.037 0.004 +ATOM 220 CA ALA A 115 23.721 -2.980 -6.528 0.004 +ATOM 221 CB ALA A 115 23.112 -2.777 -6.904 0.006 +ATOM 222 CA SER A 116 24.687 -6.645 -6.545 0.001 +ATOM 223 CB SER A 116 25.102 -7.024 -7.550 0.002 +ATOM 224 CA SER A 117 28.009 -5.873 -4.855 0.009 +ATOM 225 CB SER A 117 28.734 -5.189 -5.472 0.001 +ATOM 226 CA GLY A 118 28.315 -6.116 -1.066 0.005 +ATOM 227 CA LEU A 119 27.529 -9.077 1.198 0.010 +ATOM 228 CB LEU A 119 28.297 -8.892 2.968 0.003 +ATOM 229 CA ASN A 120 25.156 -11.839 0.223 0.052 +ATOM 230 CB ASN A 120 25.474 -13.411 0.399 0.002 +ATOM 231 CA GLU A 121 22.127 -11.932 2.589 0.061 +ATOM 232 CB GLU A 121 20.155 -12.977 1.584 0.025 +ATOM 233 CA ASP A 122 23.523 -14.946 4.449 0.005 +ATOM 234 CB ASP A 122 22.929 -16.470 4.072 0.002 +ATOM 235 CA GLU A 123 26.607 -12.890 5.015 0.014 +ATOM 236 CB GLU A 123 27.806 -13.123 3.148 0.015 +ATOM 237 CA ILE A 124 24.489 -9.817 5.697 0.015 +ATOM 238 CB ILE A 124 23.130 -9.412 4.653 0.010 +ATOM 239 CA GLN A 125 22.872 -11.776 8.556 0.017 +ATOM 240 CB GLN A 125 21.490 -13.674 8.246 0.038 +ATOM 241 CA LYS A 126 26.305 -12.821 9.665 0.017 +ATOM 242 CB LYS A 126 28.570 -13.852 9.570 0.005 +ATOM 243 CA MET A 127 26.936 -9.112 9.668 0.011 +ATOM 244 CB MET A 127 29.178 -9.389 9.598 0.013 +ATOM 245 CA VAL A 128 24.239 -8.627 12.360 0.005 +ATOM 246 CB VAL A 128 22.866 -8.454 12.085 0.010 +ATOM 247 CA ARG A 129 25.030 -11.984 13.951 0.005 +ATOM 248 CB ARG A 129 24.217 -14.490 12.509 0.004 +ATOM 249 CA ASP A 130 28.616 -11.098 14.765 0.026 +ATOM 250 CB ASP A 130 29.597 -12.058 13.799 0.001 +ATOM 251 CA ALA A 131 28.047 -7.364 15.234 0.038 +ATOM 252 CB ALA A 131 27.596 -6.916 14.825 0.014 +ATOM 253 CA GLU A 132 26.061 -7.940 18.475 0.050 +ATOM 254 CB GLU A 132 23.873 -8.869 18.118 0.034 +ATOM 255 CA ALA A 133 28.360 -10.824 19.465 0.005 +ATOM 256 CB ALA A 133 28.415 -11.470 19.071 0.015 +ATOM 257 CA ASN A 134 31.129 -8.286 19.654 0.043 +ATOM 258 CB ASN A 134 31.811 -9.299 18.606 0.004 +ATOM 259 CA ALA A 135 28.862 -5.363 20.547 0.032 +ATOM 260 CB ALA A 135 28.147 -5.360 20.781 0.038 +ATOM 261 CA GLU A 136 30.924 -4.479 23.685 0.017 +ATOM 262 CB GLU A 136 31.237 -6.224 25.302 0.037 +ATOM 263 CA ALA A 137 34.165 -5.335 21.904 0.002 +ATOM 264 CB ALA A 137 34.382 -5.978 21.543 0.004 +ATOM 265 CA ASP A 138 33.223 -2.630 19.466 0.001 +ATOM 266 CB ASP A 138 32.632 -3.556 18.112 0.003 +ATOM 267 CA ARG A 139 32.411 -0.453 22.478 0.007 +ATOM 268 CB ARG A 139 30.519 0.644 24.491 0.003 +ATOM 269 CA LYS A 140 35.955 -0.977 23.750 0.013 +ATOM 270 CB LYS A 140 36.246 -2.228 25.972 0.003 +ATOM 271 CA PHE A 141 37.626 -0.917 20.296 0.037 +ATOM 272 CB PHE A 141 38.049 -0.244 18.114 0.005 +ATOM 273 CA GLU A 142 36.225 2.595 19.698 0.023 +ATOM 274 CB GLU A 142 33.901 3.106 20.007 0.052 +ATOM 275 CA GLU A 143 36.755 3.480 23.317 0.000 +ATOM 276 CB GLU A 143 36.254 2.915 25.405 0.004 +ATOM 277 CA LEU A 144 40.481 3.317 22.630 0.002 +ATOM 278 CB LEU A 144 41.847 1.961 22.245 0.001 +ATOM 279 CA VAL A 145 40.056 5.087 19.284 0.003 +ATOM 280 CB VAL A 145 39.891 4.623 17.942 0.006 +ATOM 281 CA GLN A 146 38.570 8.203 20.846 0.010 +ATOM 282 CB GLN A 146 36.824 9.273 21.759 0.002 +ATOM 283 CA THR A 147 40.858 8.119 23.865 0.018 +ATOM 284 CB THR A 147 41.557 7.268 24.649 0.002 +ATOM 285 CA ARG A 148 44.079 8.204 21.873 0.030 +ATOM 286 CB ARG A 148 44.431 6.380 19.375 0.010 +ATOM 287 CA ASN A 149 42.498 10.198 19.024 0.003 +ATOM 288 CB ASN A 149 41.850 9.677 17.561 0.009 +ATOM 289 CA GLN A 150 42.248 12.935 21.651 0.004 +ATOM 290 CB GLN A 150 40.488 12.499 22.919 0.001 +ATOM 291 CA GLY A 151 45.915 12.488 22.464 0.005 +ATOM 292 CA ASP A 152 46.993 12.859 18.850 0.002 +ATOM 293 CB ASP A 152 47.127 12.434 17.211 0.003 +ATOM 294 CA HIS A 153 45.255 16.213 19.042 0.000 +ATOM 295 CB HIS A 153 43.987 17.854 19.503 0.004 +ATOM 296 CA LEU A 154 47.091 16.828 22.301 0.008 +ATOM 297 CB LEU A 154 46.873 16.510 24.190 0.001 +ATOM 298 CA LEU A 155 50.329 15.743 20.691 0.004 +ATOM 299 CB LEU A 155 51.637 14.379 20.239 0.002 +ATOM 300 CA HIS A 156 49.727 17.806 17.564 0.002 +ATOM 301 CB HIS A 156 49.352 18.048 15.500 0.001 +ATOM 302 CA SER A 157 48.433 20.816 19.435 0.010 +ATOM 303 CB SER A 157 47.312 20.890 19.719 0.003 +ATOM 304 CA THR A 158 51.211 20.833 22.023 0.011 +ATOM 305 CB THR A 158 51.605 21.082 23.376 0.005 +ATOM 306 CA ARG A 159 53.993 19.830 19.627 0.059 +ATOM 307 CB ARG A 159 55.094 17.160 19.112 0.004 +ATOM 308 CA LYS A 160 53.879 23.216 17.889 0.053 +ATOM 309 CB LYS A 160 51.292 23.889 17.154 0.064 +ATOM 310 CA GLN A 161 52.156 25.076 20.657 0.022 +ATOM 311 CB GLN A 161 50.117 24.900 21.642 0.001 +ATOM 312 CA VAL A 162 55.354 24.961 22.681 0.043 +ATOM 313 CB VAL A 162 56.210 23.851 22.793 0.019 +ATOM 314 CA GLU A 163 57.353 25.832 19.539 0.052 +ATOM 315 CB GLU A 163 57.177 25.759 17.174 0.042 +ATOM 316 CA GLU A 164 55.447 29.102 19.141 0.008 +ATOM 317 CB GLU A 164 53.235 29.550 18.624 0.050 +ATOM 318 CA ALA A 165 55.988 29.836 22.820 0.004 +ATOM 319 CB ALA A 165 55.776 29.421 23.394 0.011 +ATOM 320 CA GLY A 166 59.667 29.714 21.865 0.000 +ATOM 321 CA ASP A 167 61.553 31.905 24.327 0.004 +ATOM 322 CB ASP A 167 62.972 32.460 23.529 0.002 +ATOM 323 CA LYS A 168 58.255 32.599 26.043 0.002 +ATOM 324 CB LYS A 168 56.446 33.851 24.821 0.002 +ATOM 325 CA LEU A 169 58.366 29.140 27.646 0.004 +ATOM 326 CB LEU A 169 57.759 27.332 27.167 0.002 +ATOM 327 CA PRO A 170 60.449 28.320 30.720 0.001 +ATOM 328 CB PRO A 170 59.410 28.919 31.364 0.001 +ATOM 329 CA ALA A 171 63.259 25.843 30.219 0.003 +ATOM 330 CB ALA A 171 63.972 26.030 30.287 0.014 +ATOM 331 CA ASP A 172 62.101 23.841 33.239 0.005 +ATOM 332 CB ASP A 172 62.748 24.372 34.717 0.002 +ATOM 333 CA ASP A 173 58.641 23.745 31.694 0.002 +ATOM 334 CB ASP A 173 57.833 25.066 32.425 0.001 +ATOM 335 CA LYS A 174 60.017 22.984 28.225 0.001 +ATOM 336 CB LYS A 174 61.046 23.359 25.937 0.002 +ATOM 337 CA THR A 175 61.938 19.968 29.480 0.002 +ATOM 338 CB THR A 175 63.145 20.023 30.167 0.007 +ATOM 339 CA ALA A 176 59.022 18.333 31.256 0.002 +ATOM 340 CB ALA A 176 58.658 18.597 31.883 0.003 +ATOM 341 CA ILE A 177 56.777 18.806 28.238 0.002 +ATOM 342 CB ILE A 177 56.168 20.306 29.065 0.009 +ATOM 343 CA GLU A 178 59.369 17.496 25.809 0.001 +ATOM 344 CB GLU A 178 60.271 18.946 24.352 0.009 +ATOM 345 CA SER A 179 59.596 14.305 27.879 0.004 +ATOM 346 CB SER A 179 60.323 14.449 28.757 0.016 +ATOM 347 CA ALA A 180 55.847 14.119 28.245 0.001 +ATOM 348 CB ALA A 180 55.431 14.588 28.654 0.003 +ATOM 349 CA LEU A 181 55.407 14.592 24.521 0.001 +ATOM 350 CB LEU A 181 54.970 16.335 23.779 0.001 +ATOM 351 CA THR A 182 57.859 11.783 23.818 0.004 +ATOM 352 CB THR A 182 59.260 11.760 23.821 0.004 +ATOM 353 CA ALA A 183 56.072 9.460 26.223 0.002 +ATOM 354 CB ALA A 183 55.962 9.598 26.946 0.001 +ATOM 355 CA LEU A 184 52.743 10.338 24.604 0.002 +ATOM 356 CB LEU A 184 51.186 11.467 24.485 0.001 +ATOM 357 CA GLU A 185 54.133 9.626 21.176 0.001 +ATOM 358 CB GLU A 185 55.357 10.317 19.422 0.003 +ATOM 359 CA THR A 186 55.292 6.227 22.403 0.002 +ATOM 360 CB THR A 186 56.462 5.891 23.085 0.001 +ATOM 361 CA ALA A 187 51.954 5.696 24.150 0.001 +ATOM 362 CB ALA A 187 51.694 6.129 24.697 0.002 +ATOM 363 CA LEU A 188 50.128 6.518 20.936 0.001 +ATOM 364 CB LEU A 188 49.464 8.348 20.765 0.000 +ATOM 365 CA LYS A 189 52.076 3.745 19.171 0.000 +ATOM 366 CB LYS A 189 54.178 4.649 18.086 0.000 +ATOM 367 CA GLY A 190 50.406 0.965 21.189 0.004 +ATOM 368 CA GLU A 191 47.053 -0.402 22.378 0.002 +ATOM 369 CB GLU A 191 46.520 -1.293 20.357 0.001 +ATOM 370 CA ASP A 192 46.770 0.449 26.095 0.005 +ATOM 371 CB ASP A 192 47.495 0.279 27.620 0.008 +ATOM 372 CA LYS A 193 44.129 3.107 26.597 0.005 +ATOM 373 CB LYS A 193 41.717 3.500 27.143 0.009 +ATOM 374 CA ALA A 194 45.189 3.600 30.212 0.004 +ATOM 375 CB ALA A 194 45.156 3.084 30.747 0.009 +ATOM 376 CA ALA A 195 48.803 4.167 29.157 0.004 +ATOM 377 CB ALA A 195 49.229 3.665 28.789 0.004 +ATOM 378 CA ILE A 196 47.597 6.747 26.648 0.002 +ATOM 379 CB ILE A 196 47.065 6.049 25.095 0.001 +ATOM 380 CA GLU A 197 45.361 8.266 29.281 0.004 +ATOM 381 CB GLU A 197 43.369 7.352 29.641 0.012 +ATOM 382 CA ALA A 198 48.097 7.940 31.913 0.006 +ATOM 383 CB ALA A 198 48.581 7.398 32.035 0.016 +ATOM 384 CA LYS A 199 50.591 9.890 29.819 0.004 +ATOM 385 CB LYS A 199 52.394 8.428 28.757 0.038 +ATOM 386 CA MET A 200 47.926 12.334 28.604 0.001 +ATOM 387 CB MET A 200 46.319 11.909 27.224 0.004 +ATOM 388 CA GLN A 201 47.466 13.358 32.190 0.000 +ATOM 389 CB GLN A 201 46.906 12.215 34.038 0.004 +ATOM 390 CA GLU A 202 51.242 13.628 32.564 0.001 +ATOM 391 CB GLU A 202 53.319 12.888 32.336 0.002 +ATOM 392 CA LEU A 203 51.138 16.123 29.700 0.001 +ATOM 393 CB LEU A 203 51.089 15.905 27.786 0.004 +ATOM 394 CA ALA A 204 48.272 17.814 31.505 0.000 +ATOM 395 CB ALA A 204 47.592 17.516 31.610 0.003 +ATOM 396 CA GLN A 205 50.264 17.731 34.751 0.001 +ATOM 397 CB GLN A 205 49.594 16.012 35.977 0.001 +ATOM 398 CA VAL A 206 53.061 19.789 33.232 0.006 +ATOM 399 CB VAL A 206 53.915 18.705 32.922 0.001 +ATOM 400 CA SER A 207 51.668 22.125 30.533 0.002 +ATOM 401 CB SER A 207 51.561 21.366 29.644 0.001 +ATOM 402 CA GLN A 208 50.177 24.637 32.981 0.001 +ATOM 403 CB GLN A 208 49.308 24.933 35.013 0.002 +ATOM 404 CA LYS A 209 52.537 27.437 31.932 0.001 +ATOM 405 CB LYS A 209 53.936 29.564 32.003 0.002 +ATOM 406 CA LEU A 210 52.337 26.630 28.223 0.000 +ATOM 407 CB LEU A 210 52.287 25.869 26.455 0.005 +ATOM 408 CA MET A 211 48.574 26.798 28.328 0.006 +ATOM 409 CB MET A 211 47.986 24.748 27.908 0.000 +ATOM 410 CA GLU A 212 48.874 30.207 29.966 0.007 +ATOM 411 CB GLU A 212 50.140 31.511 31.211 0.004 +ATOM 412 CA ILE A 213 51.177 31.208 27.115 0.007 +ATOM 413 CB ILE A 213 52.908 31.273 27.473 0.002 +ATOM 414 CA ALA A 214 49.122 29.422 24.465 0.001 +ATOM 415 CB ALA A 214 49.003 28.694 24.418 0.013 +ATOM 416 CA GLN A 215 45.956 31.034 25.811 0.002 +ATOM 417 CB GLN A 215 44.563 32.071 27.186 0.001 +TER +ATOM 418 CA ASN B 1 35.877 16.941 12.761 0.001 +ATOM 419 CB ASN B 1 35.863 18.485 13.454 0.003 +ATOM 420 CA ARG B 2 36.668 13.352 11.800 0.002 +ATOM 421 CB ARG B 2 35.757 11.078 13.542 0.000 +ATOM 422 CA LEU B 3 40.020 12.818 10.110 0.005 +ATOM 423 CB LEU B 3 41.168 14.086 11.112 0.015 +ATOM 424 CA LEU B 4 40.370 9.818 7.754 0.011 +ATOM 425 CB LEU B 4 38.635 9.447 8.672 0.027 +ATOM 426 CA LEU B 5 43.862 8.914 6.517 0.018 +ATOM 427 CB LEU B 5 44.703 7.735 7.754 0.001 +ATOM 428 CA THR B 6 46.211 8.658 3.564 0.003 +ATOM 429 CB THR B 6 47.144 9.541 3.070 0.008 +ATOM 430 CA GLY B 7 47.156 5.557 1.644 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 6.90 ENERGY -2.08194E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 ILE 95 SER 99 0 +SHEET 2 B7 2 LYS 110 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.001 +ATOM 2 CB VAL A 1 2.633 0.718 -0.192 0.010 +ATOM 3 CA LEU A 2 3.625 -3.744 0.000 0.002 +ATOM 4 CB LEU A 2 2.953 -5.294 -0.930 0.003 +ATOM 5 CA LEU A 3 7.401 -3.704 0.686 0.001 +ATOM 6 CB LEU A 3 8.059 -4.591 -1.117 0.007 +ATOM 7 CA LEU A 4 10.129 -1.045 0.375 0.001 +ATOM 8 CB LEU A 4 9.762 0.000 1.930 0.004 +ATOM 9 CA ASP A 5 13.596 -1.304 -1.193 0.007 +ATOM 10 CB ASP A 5 13.431 -0.940 -2.853 0.003 +ATOM 11 CA VAL A 6 16.013 -0.891 1.711 0.002 +ATOM 12 CB VAL A 6 15.204 -1.359 2.785 0.000 +ATOM 13 CA THR A 7 19.741 -1.042 2.511 0.001 +ATOM 14 CB THR A 7 20.494 0.103 2.828 0.000 +ATOM 15 CA PRO A 8 20.261 -4.132 4.692 0.002 +ATOM 16 CB PRO A 8 20.755 -4.625 3.563 0.001 +ATOM 17 CA LEU A 9 23.605 -3.028 6.135 0.001 +ATOM 18 CB LEU A 9 24.628 -4.651 6.422 0.003 +ATOM 19 CA SER A 10 25.287 0.271 6.932 0.006 +ATOM 20 CB SER A 10 25.308 0.412 8.093 0.007 +ATOM 21 CA LEU A 11 27.263 2.137 4.221 0.000 +ATOM 22 CB LEU A 11 26.364 1.561 2.581 0.004 +ATOM 23 CA GLY A 12 30.668 3.336 5.279 0.004 +ATOM 24 CA ILE A 13 34.024 5.099 5.407 0.004 +ATOM 25 CB ILE A 13 33.467 6.473 6.357 0.006 +ATOM 26 CA GLU A 14 37.304 4.572 7.266 0.006 +ATOM 27 CB GLU A 14 39.024 3.258 7.443 0.005 +ATOM 28 CA THR A 15 38.919 6.013 10.427 0.001 +ATOM 29 CB THR A 15 38.557 6.351 11.843 0.007 +ATOM 30 CA MET A 16 42.364 7.318 11.662 0.001 +ATOM 31 CB MET A 16 42.811 9.186 12.487 0.005 +ATOM 32 CA GLY A 17 42.961 4.216 13.781 0.005 +ATOM 33 CA GLY A 18 40.423 1.968 12.097 0.003 +ATOM 34 CA VAL A 19 36.717 2.740 12.695 0.002 +ATOM 35 CB VAL A 19 36.122 3.531 13.717 0.006 +ATOM 36 CA MET A 20 34.059 2.733 9.929 0.006 +ATOM 37 CB MET A 20 32.280 1.865 9.217 0.001 +ATOM 38 CA THR A 21 31.972 5.868 10.582 0.001 +ATOM 39 CB THR A 21 30.763 6.509 11.237 0.001 +ATOM 40 CA THR A 22 28.709 5.334 8.696 0.003 +ATOM 41 CB THR A 22 27.660 4.695 9.373 0.004 +ATOM 42 CA LEU A 23 27.197 7.660 6.108 0.003 +ATOM 43 CB LEU A 23 28.664 8.666 5.284 0.001 +ATOM 44 CA ILE A 24 24.287 5.322 5.407 0.004 +ATOM 45 CB ILE A 24 23.750 5.611 3.738 0.004 +ATOM 46 CA ALA A 25 22.371 3.553 8.215 0.002 +ATOM 47 CB ALA A 25 22.029 4.054 8.654 0.000 +ATOM 48 CA LYS A 26 20.673 0.196 8.726 0.004 +ATOM 49 CB LYS A 26 20.626 -1.855 10.188 0.005 +ATOM 50 CA ASN A 27 17.398 -0.443 6.943 0.000 +ATOM 51 CB ASN A 27 17.105 -1.668 8.044 0.001 +ATOM 52 CA THR A 28 17.495 2.945 5.229 0.003 +ATOM 53 CB THR A 28 18.453 3.957 5.440 0.003 +ATOM 54 CA THR A 29 15.097 3.180 2.317 0.005 +ATOM 55 CB THR A 29 13.764 3.522 2.534 0.003 +ATOM 56 CA ILE A 30 16.625 3.730 -1.162 0.005 +ATOM 57 CB ILE A 30 17.673 2.418 -1.724 0.005 +ATOM 58 CA PRO A 31 16.674 6.988 -3.043 0.004 +ATOM 59 CB PRO A 31 15.697 6.713 -3.949 0.007 +ATOM 60 CA THR A 32 19.240 8.367 -0.571 0.003 +ATOM 61 CB THR A 32 19.363 7.532 0.573 0.002 +ATOM 62 CA LYS A 33 21.796 11.150 -0.589 0.002 +ATOM 63 CB LYS A 33 22.595 12.851 -2.288 0.004 +ATOM 64 CA HIS A 34 23.717 11.401 2.694 0.003 +ATOM 65 CB HIS A 34 22.302 10.402 3.856 0.001 +ATOM 66 CA SER A 35 26.667 13.678 3.512 0.002 +ATOM 67 CB SER A 35 26.686 14.332 2.534 0.002 +ATOM 68 CA GLN A 36 29.668 14.049 5.841 0.005 +ATOM 69 CB GLN A 36 29.958 13.165 7.824 0.003 +ATOM 70 CA VAL A 37 32.498 16.560 6.604 0.013 +ATOM 71 CB VAL A 37 32.829 17.980 6.319 0.027 +ATOM 72 CA PHE A 38 35.799 14.760 7.452 0.010 +ATOM 73 CB PHE A 38 34.780 12.988 6.532 0.003 +ATOM 74 CA SER A 39 39.381 16.096 7.223 0.002 +ATOM 75 CB SER A 39 39.795 17.197 7.197 0.007 +ATOM 76 CA THR A 40 43.001 15.151 6.484 0.002 +ATOM 77 CB THR A 40 43.926 16.019 5.949 0.003 +ATOM 78 CA ALA A 41 44.819 13.703 9.477 0.007 +ATOM 79 CB ALA A 41 44.762 12.924 9.389 0.005 +ATOM 80 CA GLU A 42 48.180 15.526 9.145 0.015 +ATOM 81 CB GLU A 42 49.619 13.851 8.053 0.036 +ATOM 82 CA ASP A 43 50.395 18.453 8.144 0.007 +ATOM 83 CB ASP A 43 50.505 19.077 9.699 0.004 +ATOM 84 CA ASN A 44 50.646 18.571 4.373 0.006 +ATOM 85 CB ASN A 44 52.007 19.262 3.612 0.000 +ATOM 86 CA GLN A 45 48.623 15.405 3.860 0.001 +ATOM 87 CB GLN A 45 47.462 13.680 4.634 0.003 +ATOM 88 CA SER A 46 48.956 15.778 0.078 0.004 +ATOM 89 CB SER A 46 49.522 15.746 -0.966 0.004 +ATOM 90 CA ALA A 47 46.192 13.453 -1.100 0.005 +ATOM 91 CB ALA A 47 46.348 13.492 -1.844 0.002 +ATOM 92 CA VAL A 48 45.344 9.715 -1.065 0.004 +ATOM 93 CB VAL A 48 44.668 10.280 -0.032 0.001 +ATOM 94 CA SER A 49 42.501 7.757 0.614 0.008 +ATOM 95 CB SER A 49 43.041 6.880 1.095 0.034 +ATOM 96 CA ILE A 50 39.062 6.178 0.683 0.007 +ATOM 97 CB ILE A 50 37.996 7.520 0.144 0.009 +ATOM 98 CA HIS A 51 38.068 2.599 1.483 0.007 +ATOM 99 CB HIS A 51 38.498 1.026 2.681 0.004 +ATOM 100 CA VAL A 52 34.323 1.843 1.262 0.003 +ATOM 101 CB VAL A 52 33.246 2.479 0.466 0.002 +ATOM 102 CA LEU A 53 32.646 -0.547 3.799 0.001 +ATOM 103 CB LEU A 53 34.083 -1.045 5.019 0.002 +ATOM 104 CA GLN A 54 29.227 -2.176 3.848 0.005 +ATOM 105 CB GLN A 54 27.851 -3.690 2.995 0.005 +ATOM 106 CA GLY A 55 28.451 -2.593 7.572 0.005 +ATOM 107 CA GLU A 56 27.799 -3.175 11.335 0.001 +ATOM 108 CB GLU A 56 25.575 -2.834 11.196 0.004 +ATOM 109 CA ARG A 57 31.308 -3.461 12.768 0.003 +ATOM 110 CB ARG A 57 32.117 -6.072 14.016 0.001 +ATOM 111 CA LYS A 58 33.115 -0.439 14.234 0.003 +ATOM 112 CB LYS A 58 31.193 -0.197 15.960 0.002 +ATOM 113 CA ARG A 59 36.548 -1.980 13.505 0.001 +ATOM 114 CB ARG A 59 38.616 -3.525 15.033 0.003 +ATOM 115 CA ALA A 60 36.684 -1.205 9.791 0.004 +ATOM 116 CB ALA A 60 37.059 -0.668 9.482 0.002 +ATOM 117 CA ALA A 61 38.571 -4.402 9.175 0.006 +ATOM 118 CB ALA A 61 39.252 -4.320 9.458 0.003 +ATOM 119 CA ASP A 62 35.505 -6.327 10.399 0.002 +ATOM 120 CB ASP A 62 36.015 -6.497 12.004 0.002 +ATOM 121 CA ASN A 63 33.254 -4.842 7.704 0.007 +ATOM 122 CB ASN A 63 32.649 -3.592 8.640 0.001 +ATOM 123 CA LYS A 64 33.150 -5.774 4.018 0.005 +ATOM 124 CB LYS A 64 32.366 -6.925 1.873 0.003 +ATOM 125 CA SER A 65 35.290 -3.440 1.963 0.002 +ATOM 126 CB SER A 65 36.389 -3.514 1.596 0.000 +ATOM 127 CA LEU A 66 33.315 -2.601 -1.170 0.002 +ATOM 128 CB LEU A 66 31.472 -2.589 -0.563 0.001 +ATOM 129 CA GLY A 67 36.189 -0.702 -2.814 0.002 +ATOM 130 CA GLN A 68 38.962 1.901 -2.694 0.003 +ATOM 131 CB GLN A 68 40.734 1.906 -1.345 0.001 +ATOM 132 CA PHE A 69 39.340 5.580 -3.606 0.002 +ATOM 133 CB PHE A 69 37.694 6.953 -4.364 0.003 +ATOM 134 CA ASN A 70 41.884 8.402 -4.114 0.000 +ATOM 135 CB ASN A 70 43.252 7.523 -3.654 0.002 +ATOM 136 CA LEU A 71 41.312 12.113 -4.575 0.006 +ATOM 137 CB LEU A 71 40.378 13.692 -3.979 0.005 +ATOM 138 CA ASP A 72 44.591 13.961 -4.926 0.004 +ATOM 139 CB ASP A 72 45.465 13.487 -6.257 0.002 +ATOM 140 CA GLY A 73 46.092 17.440 -5.041 0.001 +ATOM 141 CA ILE A 74 45.293 19.034 -1.704 0.002 +ATOM 142 CB ILE A 74 46.124 18.605 -0.117 0.002 +ATOM 143 CA ASN A 75 46.942 22.436 -1.131 0.001 +ATOM 144 CB ASN A 75 46.276 23.121 -2.515 0.005 +ATOM 145 CA PRO A 76 49.323 22.391 1.785 0.001 +ATOM 146 CB PRO A 76 50.078 23.012 0.841 0.001 +ATOM 147 CA ALA A 77 47.358 23.038 4.984 0.002 +ATOM 148 CB ALA A 77 46.601 23.031 4.888 0.004 +ATOM 149 CA PRO A 78 47.593 22.110 8.700 0.001 +ATOM 150 CB PRO A 78 47.289 23.476 8.768 0.000 +ATOM 151 CA ARG A 79 45.808 19.086 10.169 0.006 +ATOM 152 CB ARG A 79 45.753 17.255 12.520 0.000 +ATOM 153 CA GLY A 80 41.982 19.105 10.237 0.007 +ATOM 154 CA MET A 81 41.548 22.165 8.047 0.005 +ATOM 155 CB MET A 81 42.488 23.989 8.678 0.002 +ATOM 156 CA PRO A 82 40.750 20.769 4.576 0.003 +ATOM 157 CB PRO A 82 42.105 20.533 4.504 0.005 +ATOM 158 CA GLN A 83 37.054 19.970 4.308 0.003 +ATOM 159 CB GLN A 83 36.354 22.033 4.075 0.003 +ATOM 160 CA ILE A 84 36.593 17.700 1.297 0.006 +ATOM 161 CB ILE A 84 37.883 16.494 1.108 0.005 +ATOM 162 CA GLU A 85 32.940 16.918 0.660 0.002 +ATOM 163 CB GLU A 85 30.917 17.710 0.269 0.001 +ATOM 164 CA VAL A 86 31.096 13.583 0.773 0.005 +ATOM 165 CB VAL A 86 31.601 12.372 0.288 0.031 +ATOM 166 CA THR A 87 27.868 12.033 -0.617 0.001 +ATOM 167 CB THR A 87 27.234 13.072 -1.433 0.014 +ATOM 168 CA PHE A 88 26.982 8.331 -0.351 0.002 +ATOM 169 CB PHE A 88 28.457 7.030 0.703 0.002 +ATOM 170 CA ASP A 89 24.315 8.322 -3.034 0.002 +ATOM 171 CB ASP A 89 23.638 9.282 -4.326 0.002 +ATOM 172 CA ILE A 90 22.069 5.317 -3.752 0.001 +ATOM 173 CB ILE A 90 22.231 4.075 -2.481 0.004 +ATOM 174 CA ASP A 91 19.813 5.691 -6.794 0.003 +ATOM 175 CB ASP A 91 20.582 5.195 -8.182 0.002 +ATOM 176 CA ALA A 92 16.581 3.908 -7.632 0.003 +ATOM 177 CB ALA A 92 16.084 4.204 -8.083 0.003 +ATOM 178 CA ASP A 93 18.419 1.200 -9.523 0.002 +ATOM 179 CB ASP A 93 18.481 1.669 -11.146 0.002 +ATOM 180 CA GLY A 94 20.256 0.230 -6.371 0.003 +ATOM 181 CA ILE A 95 23.441 2.049 -7.437 0.004 +ATOM 182 CB ILE A 95 23.784 1.838 -9.194 0.001 +ATOM 183 CA LEU A 96 25.951 3.302 -4.879 0.002 +ATOM 184 CB LEU A 96 26.878 3.246 -3.151 0.009 +ATOM 185 CA HIS A 97 27.759 6.386 -6.154 0.003 +ATOM 186 CB HIS A 97 26.582 6.602 -7.874 0.007 +ATOM 187 CA VAL A 98 30.532 7.901 -4.054 0.008 +ATOM 188 CB VAL A 98 31.347 7.385 -2.956 0.003 +ATOM 189 CA SER A 99 32.217 11.335 -4.444 0.005 +ATOM 190 CB SER A 99 31.696 12.094 -5.124 0.004 +ATOM 191 CA ALA A 100 35.017 13.778 -3.553 0.001 +ATOM 192 CB ALA A 100 35.574 13.966 -3.978 0.005 +ATOM 193 CA LYS A 101 35.331 17.514 -3.071 0.007 +ATOM 194 CB LYS A 101 33.328 18.448 -4.320 0.001 +ATOM 195 CA ASP A 102 36.128 21.208 -3.570 0.003 +ATOM 196 CB ASP A 102 36.829 22.719 -3.918 0.007 +ATOM 197 CA LYS A 103 35.702 23.696 -0.754 0.012 +ATOM 198 CB LYS A 103 33.842 22.284 0.392 0.000 +ATOM 199 CA ASN A 104 39.230 24.584 -1.796 0.002 +ATOM 200 CB ASN A 104 40.833 24.890 -1.745 0.004 +ATOM 201 CA SER A 105 40.505 23.198 -5.189 0.009 +ATOM 202 CB SER A 105 41.246 22.527 -5.803 0.002 +ATOM 203 CA GLY A 106 37.698 21.921 -7.437 0.004 +ATOM 204 CA LYS A 107 38.821 18.288 -7.356 0.001 +ATOM 205 CB LYS A 107 41.253 18.560 -8.003 0.000 +ATOM 206 CA GLU A 108 36.200 15.574 -7.821 0.004 +ATOM 207 CB GLU A 108 34.004 15.090 -7.668 0.002 +ATOM 208 CA GLN A 109 36.715 11.811 -7.444 0.002 +ATOM 209 CB GLN A 109 38.723 11.264 -8.429 0.001 +ATOM 210 CA LYS A 110 34.079 9.183 -8.254 0.004 +ATOM 211 CB LYS A 110 31.861 10.120 -8.880 0.003 +ATOM 212 CA ILE A 111 33.547 5.528 -7.347 0.002 +ATOM 213 CB ILE A 111 34.075 4.496 -5.972 0.008 +ATOM 214 CA THR A 112 30.410 3.744 -8.549 0.001 +ATOM 215 CB THR A 112 29.631 4.166 -9.632 0.007 +ATOM 216 CA ILE A 113 29.287 0.340 -7.211 0.002 +ATOM 217 CB ILE A 113 30.042 0.361 -5.593 0.005 +ATOM 218 CA LYS A 114 26.760 -2.109 -8.616 0.001 +ATOM 219 CB LYS A 114 27.895 -3.857 -10.034 0.003 +ATOM 220 CA ALA A 115 23.726 -2.969 -6.528 0.004 +ATOM 221 CB ALA A 115 23.113 -2.760 -6.905 0.005 +ATOM 222 CA SER A 116 24.700 -6.620 -6.547 0.001 +ATOM 223 CB SER A 116 25.107 -6.997 -7.554 0.002 +ATOM 224 CA SER A 117 28.006 -5.855 -4.853 0.008 +ATOM 225 CB SER A 117 28.736 -5.170 -5.472 0.002 +ATOM 226 CA GLY A 118 28.311 -6.109 -1.072 0.003 +ATOM 227 CA LEU A 119 27.532 -9.068 1.188 0.006 +ATOM 228 CB LEU A 119 28.297 -8.886 2.960 0.002 +ATOM 229 CA ASN A 120 25.176 -11.825 0.200 0.019 +ATOM 230 CB ASN A 120 25.481 -13.405 0.383 0.004 +ATOM 231 CA GLU A 121 22.143 -11.910 2.602 0.029 +ATOM 232 CB GLU A 121 20.148 -12.968 1.568 0.009 +ATOM 233 CA ASP A 122 23.539 -14.947 4.438 0.003 +ATOM 234 CB ASP A 122 22.934 -16.468 4.055 0.002 +ATOM 235 CA GLU A 123 26.612 -12.890 4.990 0.007 +ATOM 236 CB GLU A 123 27.804 -13.114 3.141 0.011 +ATOM 237 CA ILE A 124 24.500 -9.812 5.678 0.003 +ATOM 238 CB ILE A 124 23.136 -9.406 4.635 0.007 +ATOM 239 CA GLN A 125 22.884 -11.773 8.557 0.004 +ATOM 240 CB GLN A 125 21.485 -13.692 8.228 0.023 +ATOM 241 CA LYS A 126 26.319 -12.832 9.646 0.011 +ATOM 242 CB LYS A 126 28.570 -13.855 9.551 0.002 +ATOM 243 CA MET A 127 26.942 -9.125 9.646 0.002 +ATOM 244 CB MET A 127 29.192 -9.394 9.588 0.006 +ATOM 245 CA VAL A 128 24.227 -8.630 12.367 0.002 +ATOM 246 CB VAL A 128 22.873 -8.462 12.086 0.006 +ATOM 247 CA ARG A 129 25.045 -11.997 13.929 0.003 +ATOM 248 CB ARG A 129 24.226 -14.496 12.492 0.003 +ATOM 249 CA ASP A 130 28.620 -11.120 14.760 0.010 +ATOM 250 CB ASP A 130 29.605 -12.073 13.785 0.002 +ATOM 251 CA ALA A 131 28.067 -7.376 15.201 0.014 +ATOM 252 CB ALA A 131 27.600 -6.923 14.814 0.007 +ATOM 253 CA GLU A 132 26.076 -7.947 18.489 0.018 +ATOM 254 CB GLU A 132 23.863 -8.894 18.111 0.015 +ATOM 255 CA ALA A 133 28.380 -10.847 19.455 0.002 +ATOM 256 CB ALA A 133 28.431 -11.491 19.058 0.012 +ATOM 257 CA ASN A 134 31.130 -8.312 19.645 0.014 +ATOM 258 CB ASN A 134 31.811 -9.319 18.599 0.001 +ATOM 259 CA ALA A 135 28.854 -5.393 20.519 0.015 +ATOM 260 CB ALA A 135 28.134 -5.390 20.780 0.026 +ATOM 261 CA GLU A 136 30.933 -4.488 23.685 0.004 +ATOM 262 CB GLU A 136 31.243 -6.265 25.312 0.019 +ATOM 263 CA ALA A 137 34.173 -5.365 21.897 0.001 +ATOM 264 CB ALA A 137 34.385 -6.009 21.539 0.003 +ATOM 265 CA ASP A 138 33.228 -2.654 19.479 0.000 +ATOM 266 CB ASP A 138 32.641 -3.573 18.113 0.004 +ATOM 267 CA ARG A 139 32.417 -0.475 22.476 0.006 +ATOM 268 CB ARG A 139 30.526 0.614 24.494 0.003 +ATOM 269 CA LYS A 140 35.963 -0.997 23.761 0.008 +ATOM 270 CB LYS A 140 36.249 -2.261 25.980 0.002 +ATOM 271 CA PHE A 141 37.638 -0.967 20.305 0.014 +ATOM 272 CB PHE A 141 38.052 -0.270 18.123 0.004 +ATOM 273 CA GLU A 142 36.252 2.588 19.713 0.012 +ATOM 274 CB GLU A 142 33.891 3.095 20.025 0.029 +ATOM 275 CA GLU A 143 36.761 3.449 23.328 0.000 +ATOM 276 CB GLU A 143 36.258 2.882 25.411 0.002 +ATOM 277 CA LEU A 144 40.485 3.290 22.643 0.001 +ATOM 278 CB LEU A 144 41.853 1.934 22.258 0.001 +ATOM 279 CA VAL A 145 40.064 5.071 19.303 0.002 +ATOM 280 CB VAL A 145 39.894 4.607 17.951 0.005 +ATOM 281 CA GLN A 146 38.574 8.181 20.870 0.010 +ATOM 282 CB GLN A 146 36.831 9.243 21.784 0.002 +ATOM 283 CA THR A 147 40.844 8.085 23.889 0.008 +ATOM 284 CB THR A 147 41.559 7.236 24.670 0.001 +ATOM 285 CA ARG A 148 44.097 8.193 21.910 0.021 +ATOM 286 CB ARG A 148 44.441 6.354 19.385 0.008 +ATOM 287 CA ASN A 149 42.500 10.185 19.050 0.003 +ATOM 288 CB ASN A 149 41.850 9.663 17.579 0.006 +ATOM 289 CA GLN A 150 42.252 12.904 21.686 0.003 +ATOM 290 CB GLN A 150 40.495 12.471 22.945 0.000 +ATOM 291 CA GLY A 151 45.925 12.463 22.496 0.006 +ATOM 292 CA ASP A 152 46.998 12.846 18.882 0.002 +ATOM 293 CB ASP A 152 47.132 12.420 17.240 0.002 +ATOM 294 CA HIS A 153 45.267 16.188 19.073 0.001 +ATOM 295 CB HIS A 153 43.996 17.828 19.537 0.004 +ATOM 296 CA LEU A 154 47.088 16.805 22.335 0.007 +ATOM 297 CB LEU A 154 46.876 16.479 24.223 0.001 +ATOM 298 CA LEU A 155 50.328 15.724 20.727 0.003 +ATOM 299 CB LEU A 155 51.640 14.354 20.273 0.002 +ATOM 300 CA HIS A 156 49.726 17.781 17.602 0.002 +ATOM 301 CB HIS A 156 49.359 18.034 15.540 0.001 +ATOM 302 CA SER A 157 48.436 20.798 19.471 0.008 +ATOM 303 CB SER A 157 47.312 20.867 19.763 0.002 +ATOM 304 CA THR A 158 51.221 20.819 22.065 0.008 +ATOM 305 CB THR A 158 51.611 21.053 23.424 0.002 +ATOM 306 CA ARG A 159 53.999 19.782 19.680 0.020 +ATOM 307 CB ARG A 159 55.098 17.134 19.153 0.004 +ATOM 308 CA LYS A 160 53.909 23.208 17.946 0.016 +ATOM 309 CB LYS A 160 51.278 23.879 17.198 0.031 +ATOM 310 CA GLN A 161 52.172 25.042 20.700 0.016 +ATOM 311 CB GLN A 161 50.125 24.875 21.690 0.001 +ATOM 312 CA VAL A 162 55.329 24.925 22.745 0.023 +ATOM 313 CB VAL A 162 56.204 23.815 22.840 0.015 +ATOM 314 CA GLU A 163 57.387 25.798 19.606 0.030 +ATOM 315 CB GLU A 163 57.190 25.733 17.210 0.026 +ATOM 316 CA GLU A 164 55.461 29.080 19.188 0.004 +ATOM 317 CB GLU A 164 53.221 29.534 18.675 0.037 +ATOM 318 CA ALA A 165 55.998 29.805 22.891 0.004 +ATOM 319 CB ALA A 165 55.786 29.386 23.458 0.012 +ATOM 320 CA GLY A 166 59.675 29.682 21.915 0.001 +ATOM 321 CA ASP A 167 61.559 31.877 24.395 0.005 +ATOM 322 CB ASP A 167 62.978 32.431 23.595 0.001 +ATOM 323 CA LYS A 168 58.268 32.563 26.107 0.001 +ATOM 324 CB LYS A 168 56.454 33.817 24.887 0.001 +ATOM 325 CA LEU A 169 58.364 29.113 27.699 0.006 +ATOM 326 CB LEU A 169 57.760 27.299 27.218 0.002 +ATOM 327 CA PRO A 170 60.448 28.275 30.781 0.001 +ATOM 328 CB PRO A 170 59.414 28.875 31.423 0.001 +ATOM 329 CA ALA A 171 63.267 25.807 30.268 0.003 +ATOM 330 CB ALA A 171 63.970 25.989 30.329 0.010 +ATOM 331 CA ASP A 172 62.111 23.797 33.287 0.005 +ATOM 332 CB ASP A 172 62.755 24.320 34.765 0.002 +ATOM 333 CA ASP A 173 58.652 23.692 31.741 0.002 +ATOM 334 CB ASP A 173 57.841 25.020 32.472 0.001 +ATOM 335 CA LYS A 174 60.013 22.949 28.271 0.001 +ATOM 336 CB LYS A 174 61.051 23.327 25.988 0.002 +ATOM 337 CA THR A 175 61.951 19.931 29.525 0.002 +ATOM 338 CB THR A 175 63.156 19.984 30.203 0.007 +ATOM 339 CA ALA A 176 59.026 18.286 31.296 0.001 +ATOM 340 CB ALA A 176 58.668 18.551 31.924 0.004 +ATOM 341 CA ILE A 177 56.784 18.767 28.279 0.003 +ATOM 342 CB ILE A 177 56.169 20.275 29.107 0.007 +ATOM 343 CA GLU A 178 59.377 17.463 25.851 0.001 +ATOM 344 CB GLU A 178 60.276 18.912 24.400 0.009 +ATOM 345 CA SER A 179 59.601 14.274 27.905 0.003 +ATOM 346 CB SER A 179 60.319 14.406 28.781 0.014 +ATOM 347 CA ALA A 180 55.842 14.079 28.285 0.001 +ATOM 348 CB ALA A 180 55.431 14.550 28.683 0.003 +ATOM 349 CA LEU A 181 55.418 14.563 24.548 0.001 +ATOM 350 CB LEU A 181 54.977 16.303 23.811 0.001 +ATOM 351 CA THR A 182 57.863 11.748 23.850 0.002 +ATOM 352 CB THR A 182 59.265 11.728 23.854 0.004 +ATOM 353 CA ALA A 183 56.075 9.424 26.250 0.001 +ATOM 354 CB ALA A 183 55.967 9.561 26.968 0.000 +ATOM 355 CA LEU A 184 52.752 10.302 24.625 0.002 +ATOM 356 CB LEU A 184 51.194 11.435 24.510 0.001 +ATOM 357 CA GLU A 185 54.134 9.600 21.197 0.001 +ATOM 358 CB GLU A 185 55.366 10.295 19.448 0.003 +ATOM 359 CA THR A 186 55.299 6.204 22.420 0.002 +ATOM 360 CB THR A 186 56.465 5.860 23.102 0.001 +ATOM 361 CA ALA A 187 51.955 5.668 24.162 0.001 +ATOM 362 CB ALA A 187 51.699 6.098 24.710 0.002 +ATOM 363 CA LEU A 188 50.134 6.495 20.955 0.001 +ATOM 364 CB LEU A 188 49.469 8.322 20.786 0.000 +ATOM 365 CA LYS A 189 52.076 3.723 19.190 0.000 +ATOM 366 CB LYS A 189 54.182 4.630 18.100 0.001 +ATOM 367 CA GLY A 190 50.418 0.942 21.191 0.004 +ATOM 368 CA GLU A 191 47.059 -0.426 22.384 0.001 +ATOM 369 CB GLU A 191 46.523 -1.316 20.360 0.000 +ATOM 370 CA ASP A 192 46.769 0.419 26.103 0.004 +ATOM 371 CB ASP A 192 47.495 0.250 27.628 0.007 +ATOM 372 CA LYS A 193 44.136 3.080 26.612 0.007 +ATOM 373 CB LYS A 193 41.731 3.465 27.154 0.006 +ATOM 374 CA ALA A 194 45.195 3.565 30.224 0.003 +ATOM 375 CB ALA A 194 45.162 3.052 30.761 0.009 +ATOM 376 CA ALA A 195 48.811 4.134 29.172 0.002 +ATOM 377 CB ALA A 195 49.237 3.631 28.807 0.005 +ATOM 378 CA ILE A 196 47.602 6.716 26.671 0.003 +ATOM 379 CB ILE A 196 47.070 6.019 25.115 0.001 +ATOM 380 CA GLU A 197 45.372 8.231 29.299 0.003 +ATOM 381 CB GLU A 197 43.382 7.318 29.658 0.009 +ATOM 382 CA ALA A 198 48.091 7.895 31.946 0.006 +ATOM 383 CB ALA A 198 48.574 7.350 32.054 0.019 +ATOM 384 CA LYS A 199 50.593 9.858 29.835 0.002 +ATOM 385 CB LYS A 199 52.407 8.383 28.762 0.034 +ATOM 386 CA MET A 200 47.930 12.296 28.644 0.001 +ATOM 387 CB MET A 200 46.325 11.868 27.254 0.004 +ATOM 388 CA GLN A 201 47.471 13.314 32.213 0.002 +ATOM 389 CB GLN A 201 46.912 12.165 34.062 0.003 +ATOM 390 CA GLU A 202 51.244 13.589 32.603 0.001 +ATOM 391 CB GLU A 202 53.323 12.845 32.360 0.002 +ATOM 392 CA LEU A 203 51.144 16.083 29.730 0.000 +ATOM 393 CB LEU A 203 51.095 15.870 27.814 0.003 +ATOM 394 CA ALA A 204 48.272 17.773 31.545 0.000 +ATOM 395 CB ALA A 204 47.601 17.471 31.649 0.004 +ATOM 396 CA GLN A 205 50.271 17.677 34.783 0.001 +ATOM 397 CB GLN A 205 49.597 15.963 36.009 0.001 +ATOM 398 CA VAL A 206 53.061 19.747 33.274 0.005 +ATOM 399 CB VAL A 206 53.917 18.658 32.960 0.002 +ATOM 400 CA SER A 207 51.670 22.093 30.577 0.001 +ATOM 401 CB SER A 207 51.569 21.327 29.686 0.001 +ATOM 402 CA GLN A 208 50.183 24.588 33.025 0.001 +ATOM 403 CB GLN A 208 49.317 24.883 35.061 0.002 +ATOM 404 CA LYS A 209 52.536 27.394 31.989 0.001 +ATOM 405 CB LYS A 209 53.938 29.524 32.059 0.002 +ATOM 406 CA LEU A 210 52.345 26.587 28.271 0.000 +ATOM 407 CB LEU A 210 52.297 25.832 26.501 0.006 +ATOM 408 CA MET A 211 48.578 26.768 28.385 0.002 +ATOM 409 CB MET A 211 47.991 24.710 27.956 0.000 +ATOM 410 CA GLU A 212 48.883 30.169 30.024 0.005 +ATOM 411 CB GLU A 212 50.141 31.467 31.267 0.003 +ATOM 412 CA ILE A 213 51.191 31.168 27.182 0.008 +ATOM 413 CB ILE A 213 52.915 31.233 27.535 0.003 +ATOM 414 CA ALA A 214 49.125 29.388 24.528 0.002 +ATOM 415 CB ALA A 214 49.008 28.656 24.483 0.016 +ATOM 416 CA GLN A 215 45.958 30.998 25.866 0.002 +ATOM 417 CB GLN A 215 44.566 32.037 27.249 0.001 +TER +ATOM 418 CA ASN B 1 35.883 16.930 12.797 0.001 +ATOM 419 CB ASN B 1 35.870 18.477 13.491 0.002 +ATOM 420 CA ARG B 2 36.666 13.345 11.831 0.001 +ATOM 421 CB ARG B 2 35.760 11.064 13.568 0.001 +ATOM 422 CA LEU B 3 40.026 12.812 10.142 0.004 +ATOM 423 CB LEU B 3 41.176 14.086 11.152 0.013 +ATOM 424 CA LEU B 4 40.373 9.826 7.767 0.007 +ATOM 425 CB LEU B 4 38.630 9.447 8.682 0.029 +ATOM 426 CA LEU B 5 43.878 8.913 6.538 0.016 +ATOM 427 CB LEU B 5 44.709 7.734 7.773 0.000 +ATOM 428 CA THR B 6 46.227 8.674 3.595 0.002 +ATOM 429 CB THR B 6 47.146 9.542 3.099 0.005 +ATOM 430 CA GLY B 7 47.151 5.560 1.657 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.00 ENERGY -1.78824E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLY 94 SER 99 0 +SHEET 2 B7 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.001 +ATOM 2 CB VAL A 1 2.631 0.726 -0.177 0.005 +ATOM 3 CA LEU A 2 3.639 -3.741 0.000 0.004 +ATOM 4 CB LEU A 2 2.961 -5.288 -0.935 0.003 +ATOM 5 CA LEU A 3 7.410 -3.709 0.675 0.001 +ATOM 6 CB LEU A 3 8.069 -4.588 -1.127 0.001 +ATOM 7 CA LEU A 4 10.133 -1.040 0.376 0.006 +ATOM 8 CB LEU A 4 9.764 -0.009 1.937 0.001 +ATOM 9 CA ASP A 5 13.596 -1.302 -1.185 0.007 +ATOM 10 CB ASP A 5 13.431 -0.932 -2.849 0.007 +ATOM 11 CA VAL A 6 16.014 -0.900 1.723 0.003 +ATOM 12 CB VAL A 6 15.210 -1.367 2.790 0.008 +ATOM 13 CA THR A 7 19.747 -1.050 2.515 0.003 +ATOM 14 CB THR A 7 20.498 0.095 2.838 0.006 +ATOM 15 CA PRO A 8 20.263 -4.142 4.685 0.003 +ATOM 16 CB PRO A 8 20.759 -4.636 3.558 0.002 +ATOM 17 CA LEU A 9 23.608 -3.046 6.133 0.001 +ATOM 18 CB LEU A 9 24.638 -4.672 6.414 0.001 +ATOM 19 CA SER A 10 25.299 0.253 6.935 0.002 +ATOM 20 CB SER A 10 25.318 0.382 8.097 0.003 +ATOM 21 CA LEU A 11 27.268 2.120 4.229 0.004 +ATOM 22 CB LEU A 11 26.369 1.555 2.588 0.002 +ATOM 23 CA GLY A 12 30.674 3.320 5.305 0.000 +ATOM 24 CA ILE A 13 34.029 5.082 5.438 0.003 +ATOM 25 CB ILE A 13 33.473 6.452 6.394 0.001 +ATOM 26 CA GLU A 14 37.312 4.541 7.280 0.006 +ATOM 27 CB GLU A 14 39.026 3.238 7.457 0.004 +ATOM 28 CA THR A 15 38.920 5.981 10.461 0.001 +ATOM 29 CB THR A 15 38.562 6.313 11.878 0.003 +ATOM 30 CA MET A 16 42.370 7.281 11.685 0.006 +ATOM 31 CB MET A 16 42.816 9.140 12.523 0.010 +ATOM 32 CA GLY A 17 42.961 4.169 13.805 0.001 +ATOM 33 CA GLY A 18 40.425 1.925 12.120 0.005 +ATOM 34 CA VAL A 19 36.720 2.708 12.711 0.001 +ATOM 35 CB VAL A 19 36.131 3.490 13.743 0.002 +ATOM 36 CA MET A 20 34.066 2.700 9.942 0.006 +ATOM 37 CB MET A 20 32.288 1.834 9.233 0.007 +ATOM 38 CA THR A 21 31.973 5.836 10.601 0.005 +ATOM 39 CB THR A 21 30.770 6.474 11.264 0.003 +ATOM 40 CA THR A 22 28.714 5.302 8.727 0.002 +ATOM 41 CB THR A 22 27.665 4.663 9.391 0.001 +ATOM 42 CA LEU A 23 27.204 7.644 6.145 0.004 +ATOM 43 CB LEU A 23 28.667 8.651 5.320 0.004 +ATOM 44 CA ILE A 24 24.289 5.298 5.439 0.003 +ATOM 45 CB ILE A 24 23.758 5.595 3.761 0.008 +ATOM 46 CA ALA A 25 22.373 3.527 8.232 0.000 +ATOM 47 CB ALA A 25 22.034 4.029 8.676 0.014 +ATOM 48 CA LYS A 26 20.678 0.171 8.743 0.001 +ATOM 49 CB LYS A 26 20.635 -1.883 10.193 0.001 +ATOM 50 CA ASN A 27 17.396 -0.458 6.948 0.001 +ATOM 51 CB ASN A 27 17.109 -1.695 8.046 0.003 +ATOM 52 CA THR A 28 17.506 2.920 5.253 0.003 +ATOM 53 CB THR A 28 18.459 3.935 5.461 0.004 +ATOM 54 CA THR A 29 15.101 3.178 2.336 0.005 +ATOM 55 CB THR A 29 13.765 3.516 2.550 0.006 +ATOM 56 CA ILE A 30 16.635 3.742 -1.144 0.005 +ATOM 57 CB ILE A 30 17.684 2.425 -1.710 0.003 +ATOM 58 CA PRO A 31 16.671 7.004 -3.014 0.000 +ATOM 59 CB PRO A 31 15.696 6.727 -3.924 0.002 +ATOM 60 CA THR A 32 19.247 8.375 -0.538 0.003 +ATOM 61 CB THR A 32 19.370 7.534 0.606 0.017 +ATOM 62 CA LYS A 33 21.802 11.155 -0.538 0.002 +ATOM 63 CB LYS A 33 22.598 12.855 -2.235 0.002 +ATOM 64 CA HIS A 34 23.728 11.396 2.741 0.003 +ATOM 65 CB HIS A 34 22.308 10.391 3.896 0.006 +ATOM 66 CA SER A 35 26.676 13.672 3.561 0.002 +ATOM 67 CB SER A 35 26.695 14.328 2.591 0.008 +ATOM 68 CA GLN A 36 29.671 14.020 5.901 0.005 +ATOM 69 CB GLN A 36 29.963 13.135 7.878 0.005 +ATOM 70 CA VAL A 37 32.500 16.541 6.663 0.001 +ATOM 71 CB VAL A 37 32.835 17.975 6.386 0.001 +ATOM 72 CA PHE A 38 35.804 14.727 7.492 0.002 +ATOM 73 CB PHE A 38 34.786 12.965 6.578 0.000 +ATOM 74 CA SER A 39 39.377 16.074 7.288 0.005 +ATOM 75 CB SER A 39 39.799 17.174 7.270 0.006 +ATOM 76 CA THR A 40 43.005 15.134 6.538 0.011 +ATOM 77 CB THR A 40 43.929 16.006 6.008 0.001 +ATOM 78 CA ALA A 41 44.821 13.676 9.538 0.009 +ATOM 79 CB ALA A 41 44.772 12.893 9.446 0.013 +ATOM 80 CA GLU A 42 48.184 15.497 9.203 0.006 +ATOM 81 CB GLU A 42 49.632 13.816 8.097 0.003 +ATOM 82 CA ASP A 43 50.416 18.443 8.209 0.001 +ATOM 83 CB ASP A 43 50.517 19.047 9.771 0.002 +ATOM 84 CA ASN A 44 50.647 18.555 4.445 0.001 +ATOM 85 CB ASN A 44 52.012 19.251 3.684 0.006 +ATOM 86 CA GLN A 45 48.621 15.391 3.918 0.003 +ATOM 87 CB GLN A 45 47.467 13.671 4.688 0.005 +ATOM 88 CA SER A 46 48.973 15.778 0.138 0.004 +ATOM 89 CB SER A 46 49.532 15.750 -0.907 0.006 +ATOM 90 CA ALA A 47 46.193 13.466 -1.043 0.002 +ATOM 91 CB ALA A 47 46.348 13.500 -1.790 0.003 +ATOM 92 CA VAL A 48 45.342 9.715 -1.024 0.000 +ATOM 93 CB VAL A 48 44.676 10.280 0.012 0.002 +ATOM 94 CA SER A 49 42.507 7.752 0.646 0.002 +ATOM 95 CB SER A 49 43.055 6.866 1.138 0.009 +ATOM 96 CA ILE A 50 39.059 6.174 0.700 0.001 +ATOM 97 CB ILE A 50 37.993 7.522 0.174 0.002 +ATOM 98 CA HIS A 51 38.078 2.586 1.503 0.002 +ATOM 99 CB HIS A 51 38.500 1.022 2.693 0.000 +ATOM 100 CA VAL A 52 34.333 1.845 1.278 0.002 +ATOM 101 CB VAL A 52 33.254 2.477 0.480 0.010 +ATOM 102 CA LEU A 53 32.650 -0.552 3.801 0.010 +ATOM 103 CB LEU A 53 34.086 -1.059 5.019 0.003 +ATOM 104 CA GLN A 54 29.233 -2.197 3.849 0.002 +ATOM 105 CB GLN A 54 27.862 -3.701 2.996 0.007 +ATOM 106 CA GLY A 55 28.453 -2.617 7.569 0.002 +ATOM 107 CA GLU A 56 27.799 -3.218 11.330 0.005 +ATOM 108 CB GLU A 56 25.577 -2.875 11.192 0.002 +ATOM 109 CA ARG A 57 31.315 -3.499 12.765 0.002 +ATOM 110 CB ARG A 57 32.123 -6.114 14.004 0.000 +ATOM 111 CA LYS A 58 33.125 -0.480 14.236 0.001 +ATOM 112 CB LYS A 58 31.196 -0.251 15.970 0.001 +ATOM 113 CA ARG A 59 36.556 -2.025 13.507 0.005 +ATOM 114 CB ARG A 59 38.617 -3.571 15.026 0.003 +ATOM 115 CA ALA A 60 36.685 -1.238 9.792 0.001 +ATOM 116 CB ALA A 60 37.067 -0.699 9.485 0.006 +ATOM 117 CA ALA A 61 38.573 -4.440 9.175 0.002 +ATOM 118 CB ALA A 61 39.260 -4.355 9.450 0.010 +ATOM 119 CA ASP A 62 35.507 -6.364 10.383 0.001 +ATOM 120 CB ASP A 62 36.017 -6.536 11.990 0.001 +ATOM 121 CA ASN A 63 33.263 -4.858 7.705 0.003 +ATOM 122 CB ASN A 63 32.653 -3.617 8.636 0.007 +ATOM 123 CA LYS A 64 33.161 -5.783 4.006 0.003 +ATOM 124 CB LYS A 64 32.373 -6.925 1.859 0.000 +ATOM 125 CA SER A 65 35.302 -3.442 1.954 0.004 +ATOM 126 CB SER A 65 36.396 -3.518 1.594 0.004 +ATOM 127 CA LEU A 66 33.321 -2.595 -1.171 0.002 +ATOM 128 CB LEU A 66 31.475 -2.585 -0.561 0.004 +ATOM 129 CA GLY A 67 36.195 -0.686 -2.811 0.002 +ATOM 130 CA GLN A 68 38.966 1.913 -2.678 0.003 +ATOM 131 CB GLN A 68 40.740 1.915 -1.329 0.001 +ATOM 132 CA PHE A 69 39.340 5.587 -3.577 0.002 +ATOM 133 CB PHE A 69 37.696 6.972 -4.331 0.001 +ATOM 134 CA ASN A 70 41.886 8.419 -4.078 0.001 +ATOM 135 CB ASN A 70 43.256 7.534 -3.624 0.007 +ATOM 136 CA LEU A 71 41.319 12.121 -4.524 0.001 +ATOM 137 CB LEU A 71 40.383 13.701 -3.923 0.002 +ATOM 138 CA ASP A 72 44.607 13.980 -4.873 0.002 +ATOM 139 CB ASP A 72 45.472 13.509 -6.209 0.005 +ATOM 140 CA GLY A 73 46.098 17.460 -4.975 0.004 +ATOM 141 CA ILE A 74 45.307 19.042 -1.634 0.004 +ATOM 142 CB ILE A 74 46.128 18.606 -0.051 0.012 +ATOM 143 CA ASN A 75 46.947 22.445 -1.047 0.001 +ATOM 144 CB ASN A 75 46.279 23.133 -2.426 0.008 +ATOM 145 CA PRO A 76 49.329 22.385 1.866 0.006 +ATOM 146 CB PRO A 76 50.083 23.012 0.929 0.002 +ATOM 147 CA ALA A 77 47.362 23.019 5.066 0.004 +ATOM 148 CB ALA A 77 46.602 23.018 4.972 0.002 +ATOM 149 CA PRO A 78 47.601 22.080 8.779 0.007 +ATOM 150 CB PRO A 78 47.295 23.446 8.852 0.012 +ATOM 151 CA ARG A 79 45.808 19.056 10.243 0.001 +ATOM 152 CB ARG A 79 45.758 17.216 12.584 0.002 +ATOM 153 CA GLY A 80 41.979 19.076 10.309 0.001 +ATOM 154 CA MET A 81 41.554 22.145 8.137 0.007 +ATOM 155 CB MET A 81 42.494 23.959 8.768 0.001 +ATOM 156 CA PRO A 82 40.744 20.745 4.645 0.006 +ATOM 157 CB PRO A 82 42.116 20.516 4.582 0.001 +ATOM 158 CA GLN A 83 37.064 19.961 4.391 0.004 +ATOM 159 CB GLN A 83 36.356 22.024 4.158 0.001 +ATOM 160 CA ILE A 84 36.597 17.691 1.366 0.009 +ATOM 161 CB ILE A 84 37.894 16.490 1.175 0.003 +ATOM 162 CA GLU A 85 32.935 16.922 0.730 0.007 +ATOM 163 CB GLU A 85 30.918 17.710 0.336 0.002 +ATOM 164 CA VAL A 86 31.112 13.581 0.826 0.001 +ATOM 165 CB VAL A 86 31.619 12.360 0.337 0.003 +ATOM 166 CA THR A 87 27.876 12.043 -0.569 0.002 +ATOM 167 CB THR A 87 27.234 13.085 -1.386 0.008 +ATOM 168 CA PHE A 88 26.989 8.326 -0.316 0.002 +ATOM 169 CB PHE A 88 28.463 7.026 0.732 0.004 +ATOM 170 CA ASP A 89 24.320 8.341 -2.993 0.001 +ATOM 171 CB ASP A 89 23.645 9.299 -4.283 0.004 +ATOM 172 CA ILE A 90 22.069 5.327 -3.725 0.004 +ATOM 173 CB ILE A 90 22.232 4.086 -2.456 0.009 +ATOM 174 CA ASP A 91 19.823 5.713 -6.763 0.002 +ATOM 175 CB ASP A 91 20.591 5.225 -8.156 0.004 +ATOM 176 CA ALA A 92 16.589 3.933 -7.617 0.001 +ATOM 177 CB ALA A 92 16.087 4.229 -8.057 0.011 +ATOM 178 CA ASP A 93 18.422 1.229 -9.513 0.008 +ATOM 179 CB ASP A 93 18.485 1.704 -11.129 0.003 +ATOM 180 CA GLY A 94 20.272 0.248 -6.362 0.001 +ATOM 181 CA ILE A 95 23.435 2.068 -7.426 0.001 +ATOM 182 CB ILE A 95 23.789 1.869 -9.177 0.003 +ATOM 183 CA LEU A 96 25.958 3.318 -4.862 0.001 +ATOM 184 CB LEU A 96 26.889 3.250 -3.135 0.001 +ATOM 185 CA HIS A 97 27.771 6.407 -6.125 0.002 +ATOM 186 CB HIS A 97 26.595 6.631 -7.844 0.003 +ATOM 187 CA VAL A 98 30.533 7.909 -4.022 0.002 +ATOM 188 CB VAL A 98 31.356 7.393 -2.925 0.014 +ATOM 189 CA SER A 99 32.219 11.356 -4.408 0.001 +ATOM 190 CB SER A 99 31.698 12.117 -5.074 0.010 +ATOM 191 CA ALA A 100 35.027 13.785 -3.504 0.001 +ATOM 192 CB ALA A 100 35.580 13.973 -3.928 0.006 +ATOM 193 CA LYS A 101 35.333 17.525 -3.003 0.000 +ATOM 194 CB LYS A 101 33.330 18.463 -4.253 0.003 +ATOM 195 CA ASP A 102 36.121 21.216 -3.496 0.002 +ATOM 196 CB ASP A 102 36.828 22.729 -3.839 0.001 +ATOM 197 CA LYS A 103 35.715 23.702 -0.673 0.002 +ATOM 198 CB LYS A 103 33.846 22.286 0.475 0.006 +ATOM 199 CA ASN A 104 39.244 24.600 -1.702 0.002 +ATOM 200 CB ASN A 104 40.834 24.894 -1.656 0.001 +ATOM 201 CA SER A 105 40.508 23.210 -5.106 0.006 +ATOM 202 CB SER A 105 41.250 22.545 -5.716 0.008 +ATOM 203 CA GLY A 106 37.711 21.947 -7.369 0.002 +ATOM 204 CA LYS A 107 38.823 18.309 -7.288 0.010 +ATOM 205 CB LYS A 107 41.257 18.586 -7.936 0.007 +ATOM 206 CA GLU A 108 36.211 15.601 -7.767 0.004 +ATOM 207 CB GLU A 108 34.010 15.116 -7.614 0.003 +ATOM 208 CA GLN A 109 36.721 11.843 -7.401 0.007 +ATOM 209 CB GLN A 109 38.730 11.294 -8.385 0.001 +ATOM 210 CA LYS A 110 34.090 9.210 -8.206 0.004 +ATOM 211 CB LYS A 110 31.866 10.146 -8.836 0.003 +ATOM 212 CA ILE A 111 33.552 5.563 -7.320 0.005 +ATOM 213 CB ILE A 111 34.078 4.526 -5.948 0.007 +ATOM 214 CA THR A 112 30.416 3.771 -8.527 0.002 +ATOM 215 CB THR A 112 29.629 4.200 -9.606 0.003 +ATOM 216 CA ILE A 113 29.288 0.367 -7.199 0.010 +ATOM 217 CB ILE A 113 30.052 0.386 -5.585 0.000 +ATOM 218 CA LYS A 114 26.765 -2.073 -8.613 0.001 +ATOM 219 CB LYS A 114 27.902 -3.818 -10.037 0.004 +ATOM 220 CA ALA A 115 23.730 -2.956 -6.529 0.007 +ATOM 221 CB ALA A 115 23.115 -2.741 -6.907 0.008 +ATOM 222 CA SER A 116 24.713 -6.598 -6.560 0.008 +ATOM 223 CB SER A 116 25.112 -6.968 -7.567 0.001 +ATOM 224 CA SER A 117 28.006 -5.836 -4.859 0.003 +ATOM 225 CB SER A 117 28.738 -5.151 -5.477 0.002 +ATOM 226 CA GLY A 118 28.306 -6.110 -1.086 0.006 +ATOM 227 CA LEU A 119 27.540 -9.066 1.165 0.007 +ATOM 228 CB LEU A 119 28.299 -8.892 2.940 0.001 +ATOM 229 CA ASN A 120 25.186 -11.819 0.166 0.000 +ATOM 230 CB ASN A 120 25.488 -13.412 0.349 0.002 +ATOM 231 CA GLU A 121 22.154 -11.910 2.585 0.000 +ATOM 232 CB GLU A 121 20.147 -12.969 1.535 0.003 +ATOM 233 CA ASP A 122 23.550 -14.961 4.406 0.001 +ATOM 234 CB ASP A 122 22.938 -16.482 4.014 0.010 +ATOM 235 CA GLU A 123 26.621 -12.904 4.950 0.002 +ATOM 236 CB GLU A 123 27.805 -13.119 3.114 0.013 +ATOM 237 CA ILE A 124 24.510 -9.829 5.651 0.009 +ATOM 238 CB ILE A 124 23.141 -9.418 4.605 0.003 +ATOM 239 CA GLN A 125 22.890 -11.800 8.533 0.002 +ATOM 240 CB GLN A 125 21.484 -13.728 8.189 0.002 +ATOM 241 CA LYS A 126 26.330 -12.867 9.610 0.004 +ATOM 242 CB LYS A 126 28.572 -13.885 9.512 0.003 +ATOM 243 CA MET A 127 26.954 -9.158 9.617 0.004 +ATOM 244 CB MET A 127 29.203 -9.423 9.566 0.011 +ATOM 245 CA VAL A 128 24.225 -8.666 12.353 0.005 +ATOM 246 CB VAL A 128 22.881 -8.499 12.073 0.006 +ATOM 247 CA ARG A 129 25.057 -12.040 13.891 0.002 +ATOM 248 CB ARG A 129 24.235 -14.532 12.454 0.001 +ATOM 249 CA ASP A 130 28.627 -11.172 14.736 0.004 +ATOM 250 CB ASP A 130 29.615 -12.119 13.753 0.005 +ATOM 251 CA ALA A 131 28.079 -7.422 15.172 0.002 +ATOM 252 CB ALA A 131 27.605 -6.965 14.797 0.007 +ATOM 253 CA GLU A 132 26.087 -8.001 18.480 0.001 +ATOM 254 CB GLU A 132 23.860 -8.955 18.090 0.005 +ATOM 255 CA ALA A 133 28.393 -10.909 19.428 0.002 +ATOM 256 CB ALA A 133 28.446 -11.550 19.028 0.010 +ATOM 257 CA ASN A 134 31.134 -8.373 19.627 0.003 +ATOM 258 CB ASN A 134 31.815 -9.379 18.577 0.003 +ATOM 259 CA ALA A 135 28.853 -5.457 20.496 0.001 +ATOM 260 CB ALA A 135 28.128 -5.462 20.773 0.008 +ATOM 261 CA GLU A 136 30.940 -4.560 23.678 0.004 +ATOM 262 CB GLU A 136 31.248 -6.354 25.308 0.004 +ATOM 263 CA ALA A 137 34.183 -5.437 21.886 0.003 +ATOM 264 CB ALA A 137 34.385 -6.081 21.530 0.022 +ATOM 265 CA ASP A 138 33.233 -2.718 19.482 0.001 +ATOM 266 CB ASP A 138 32.652 -3.626 18.111 0.004 +ATOM 267 CA ARG A 139 32.427 -0.544 22.473 0.001 +ATOM 268 CB ARG A 139 30.533 0.537 24.500 0.001 +ATOM 269 CA LYS A 140 35.972 -1.066 23.770 0.001 +ATOM 270 CB LYS A 140 36.254 -2.344 25.984 0.002 +ATOM 271 CA PHE A 141 37.647 -1.048 20.315 0.002 +ATOM 272 CB PHE A 141 38.055 -0.331 18.134 0.002 +ATOM 273 CA GLU A 142 36.266 2.534 19.731 0.007 +ATOM 274 CB GLU A 142 33.887 3.039 20.049 0.001 +ATOM 275 CA GLU A 143 36.771 3.374 23.346 0.001 +ATOM 276 CB GLU A 143 36.263 2.800 25.425 0.001 +ATOM 277 CA LEU A 144 40.490 3.217 22.664 0.001 +ATOM 278 CB LEU A 144 41.860 1.863 22.276 0.003 +ATOM 279 CA VAL A 145 40.072 5.013 19.331 0.005 +ATOM 280 CB VAL A 145 39.899 4.554 17.969 0.006 +ATOM 281 CA GLN A 146 38.577 8.116 20.906 0.004 +ATOM 282 CB GLN A 146 36.837 9.170 21.825 0.004 +ATOM 283 CA THR A 147 40.834 8.006 23.926 0.002 +ATOM 284 CB THR A 147 41.564 7.154 24.705 0.002 +ATOM 285 CA ARG A 148 44.112 8.133 21.951 0.002 +ATOM 286 CB ARG A 148 44.449 6.290 19.408 0.001 +ATOM 287 CA ASN A 149 42.504 10.132 19.100 0.002 +ATOM 288 CB ASN A 149 41.851 9.612 17.616 0.005 +ATOM 289 CA GLN A 150 42.257 12.831 21.740 0.006 +ATOM 290 CB GLN A 150 40.501 12.397 22.993 0.003 +ATOM 291 CA GLY A 151 45.937 12.392 22.552 0.003 +ATOM 292 CA ASP A 152 47.004 12.792 18.937 0.001 +ATOM 293 CB ASP A 152 47.137 12.369 17.291 0.000 +ATOM 294 CA HIS A 153 45.278 16.126 19.130 0.005 +ATOM 295 CB HIS A 153 44.005 17.762 19.600 0.000 +ATOM 296 CA LEU A 154 47.084 16.739 22.396 0.002 +ATOM 297 CB LEU A 154 46.879 16.400 24.285 0.007 +ATOM 298 CA LEU A 155 50.330 15.661 20.790 0.000 +ATOM 299 CB LEU A 155 51.644 14.288 20.333 0.005 +ATOM 300 CA HIS A 156 49.727 17.718 17.668 0.001 +ATOM 301 CB HIS A 156 49.366 17.985 15.610 0.002 +ATOM 302 CA SER A 157 48.439 20.742 19.544 0.001 +ATOM 303 CB SER A 157 47.314 20.804 19.841 0.007 +ATOM 304 CA THR A 158 51.232 20.758 22.141 0.003 +ATOM 305 CB THR A 158 51.617 20.976 23.505 0.007 +ATOM 306 CA ARG A 159 54.005 19.706 19.767 0.005 +ATOM 307 CB ARG A 159 55.104 17.069 19.222 0.004 +ATOM 308 CA LYS A 160 53.923 23.157 18.030 0.002 +ATOM 309 CB LYS A 160 51.272 23.830 17.281 0.004 +ATOM 310 CA GLN A 161 52.182 24.968 20.792 0.001 +ATOM 311 CB GLN A 161 50.134 24.806 21.779 0.002 +ATOM 312 CA VAL A 162 55.314 24.845 22.844 0.002 +ATOM 313 CB VAL A 162 56.201 23.734 22.925 0.008 +ATOM 314 CA GLU A 163 57.415 25.726 19.707 0.003 +ATOM 315 CB GLU A 163 57.202 25.671 17.293 0.009 +ATOM 316 CA GLU A 164 55.470 29.015 19.286 0.005 +ATOM 317 CB GLU A 164 53.210 29.477 18.776 0.002 +ATOM 318 CA ALA A 165 56.009 29.728 23.005 0.004 +ATOM 319 CB ALA A 165 55.797 29.304 23.569 0.004 +ATOM 320 CA GLY A 166 59.684 29.607 22.016 0.005 +ATOM 321 CA ASP A 167 61.567 31.798 24.510 0.001 +ATOM 322 CB ASP A 167 62.984 32.355 23.712 0.004 +ATOM 323 CA LYS A 168 58.282 32.477 26.226 0.002 +ATOM 324 CB LYS A 168 56.461 33.734 25.007 0.004 +ATOM 325 CA LEU A 169 58.363 29.029 27.800 0.001 +ATOM 326 CB LEU A 169 57.763 27.214 27.314 0.003 +ATOM 327 CA PRO A 170 60.444 28.175 30.888 0.000 +ATOM 328 CB PRO A 170 59.419 28.772 31.529 0.010 +ATOM 329 CA ALA A 171 63.276 25.710 30.360 0.012 +ATOM 330 CB ALA A 171 63.971 25.890 30.415 0.003 +ATOM 331 CA ASP A 172 62.123 23.692 33.371 0.012 +ATOM 332 CB ASP A 172 62.763 24.204 34.852 0.012 +ATOM 333 CA ASP A 173 58.662 23.579 31.828 0.001 +ATOM 334 CB ASP A 173 57.849 24.913 32.561 0.001 +ATOM 335 CA LYS A 174 60.009 22.858 28.355 0.002 +ATOM 336 CB LYS A 174 61.056 23.244 26.077 0.001 +ATOM 337 CA THR A 175 61.964 19.839 29.602 0.008 +ATOM 338 CB THR A 175 63.169 19.887 30.273 0.000 +ATOM 339 CA ALA A 176 59.030 18.179 31.368 0.002 +ATOM 340 CB ALA A 176 58.680 18.444 31.994 0.011 +ATOM 341 CA ILE A 177 56.789 18.679 28.353 0.004 +ATOM 342 CB ILE A 177 56.170 20.188 29.182 0.002 +ATOM 343 CA GLU A 178 59.385 17.377 25.924 0.001 +ATOM 344 CB GLU A 178 60.282 18.831 24.479 0.001 +ATOM 345 CA SER A 179 59.608 14.191 27.954 0.003 +ATOM 346 CB SER A 179 60.316 14.310 28.831 0.014 +ATOM 347 CA ALA A 180 55.836 13.986 28.349 0.000 +ATOM 348 CB ALA A 180 55.432 14.457 28.737 0.003 +ATOM 349 CA LEU A 181 55.429 14.485 24.600 0.001 +ATOM 350 CB LEU A 181 54.984 16.225 23.871 0.002 +ATOM 351 CA THR A 182 57.870 11.667 23.902 0.000 +ATOM 352 CB THR A 182 59.271 11.649 23.906 0.004 +ATOM 353 CA ALA A 183 56.078 9.338 26.290 0.001 +ATOM 354 CB ALA A 183 55.973 9.473 27.007 0.005 +ATOM 355 CA LEU A 184 52.762 10.218 24.667 0.001 +ATOM 356 CB LEU A 184 51.201 11.355 24.556 0.003 +ATOM 357 CA GLU A 185 54.138 9.530 21.232 0.003 +ATOM 358 CB GLU A 185 55.377 10.232 19.492 0.001 +ATOM 359 CA THR A 186 55.304 6.137 22.449 0.001 +ATOM 360 CB THR A 186 56.467 5.783 23.130 0.003 +ATOM 361 CA ALA A 187 51.962 5.593 24.186 0.001 +ATOM 362 CB ALA A 187 51.704 6.018 24.734 0.012 +ATOM 363 CA LEU A 188 50.141 6.428 20.984 0.000 +ATOM 364 CB LEU A 188 49.475 8.253 20.821 0.013 +ATOM 365 CA LYS A 189 52.077 3.663 19.216 0.000 +ATOM 366 CB LYS A 189 54.187 4.575 18.123 0.002 +ATOM 367 CA GLY A 190 50.429 0.875 21.196 0.005 +ATOM 368 CA GLU A 191 47.067 -0.493 22.391 0.002 +ATOM 369 CB GLU A 191 46.527 -1.380 20.363 0.000 +ATOM 370 CA ASP A 192 46.770 0.336 26.110 0.001 +ATOM 371 CB ASP A 192 47.495 0.166 27.637 0.004 +ATOM 372 CA LYS A 193 44.147 3.005 26.633 0.002 +ATOM 373 CB LYS A 193 41.743 3.379 27.173 0.003 +ATOM 374 CA ALA A 194 45.204 3.473 30.243 0.002 +ATOM 375 CB ALA A 194 45.168 2.961 30.781 0.002 +ATOM 376 CA ALA A 195 48.815 4.045 29.196 0.002 +ATOM 377 CB ALA A 195 49.244 3.544 28.832 0.003 +ATOM 378 CA ILE A 196 47.610 6.632 26.703 0.001 +ATOM 379 CB ILE A 196 47.075 5.939 25.146 0.001 +ATOM 380 CA GLU A 197 45.384 8.141 29.335 0.000 +ATOM 381 CB GLU A 197 43.394 7.228 29.688 0.003 +ATOM 382 CA ALA A 198 48.089 7.794 31.987 0.001 +ATOM 383 CB ALA A 198 48.566 7.241 32.084 0.008 +ATOM 384 CA LYS A 199 50.595 9.765 29.870 0.006 +ATOM 385 CB LYS A 199 52.419 8.284 28.783 0.002 +ATOM 386 CA MET A 200 47.935 12.204 28.698 0.000 +ATOM 387 CB MET A 200 46.332 11.774 27.303 0.000 +ATOM 388 CA GLN A 201 47.478 13.210 32.265 0.000 +ATOM 389 CB GLN A 201 46.918 12.052 34.106 0.002 +ATOM 390 CA GLU A 202 51.244 13.490 32.661 0.001 +ATOM 391 CB GLU A 202 53.327 12.741 32.406 0.003 +ATOM 392 CA LEU A 203 51.150 15.985 29.791 0.002 +ATOM 393 CB LEU A 203 51.101 15.780 27.870 0.002 +ATOM 394 CA ALA A 204 48.275 17.673 31.613 0.003 +ATOM 395 CB ALA A 204 47.612 17.366 31.717 0.002 +ATOM 396 CA GLN A 205 50.277 17.560 34.844 0.001 +ATOM 397 CB GLN A 205 49.601 15.847 36.068 0.001 +ATOM 398 CA VAL A 206 53.061 19.645 33.344 0.011 +ATOM 399 CB VAL A 206 53.918 18.551 33.027 0.006 +ATOM 400 CA SER A 207 51.674 21.997 30.658 0.002 +ATOM 401 CB SER A 207 51.578 21.232 29.765 0.005 +ATOM 402 CA GLN A 208 50.189 24.479 33.109 0.006 +ATOM 403 CB GLN A 208 49.327 24.769 35.151 0.003 +ATOM 404 CA LYS A 209 52.536 27.291 32.089 0.002 +ATOM 405 CB LYS A 209 53.941 29.423 32.162 0.002 +ATOM 406 CA LEU A 210 52.356 26.492 28.365 0.003 +ATOM 407 CB LEU A 210 52.309 25.744 26.589 0.008 +ATOM 408 CA MET A 211 48.581 26.681 28.485 0.006 +ATOM 409 CB MET A 211 47.997 24.620 28.045 0.003 +ATOM 410 CA GLU A 212 48.891 30.072 30.128 0.000 +ATOM 411 CB GLU A 212 50.144 31.365 31.375 0.002 +ATOM 412 CA ILE A 213 51.206 31.078 27.302 0.000 +ATOM 413 CB ILE A 213 52.924 31.139 27.648 0.001 +ATOM 414 CA ALA A 214 49.128 29.305 24.639 0.002 +ATOM 415 CB ALA A 214 49.014 28.567 24.595 0.005 +ATOM 416 CA GLN A 215 45.961 30.911 25.971 0.001 +ATOM 417 CB GLN A 215 44.568 31.950 27.365 0.003 +TER +ATOM 418 CA ASN B 1 35.889 16.891 12.862 0.003 +ATOM 419 CB ASN B 1 35.877 18.438 13.559 0.003 +ATOM 420 CA ARG B 2 36.665 13.310 11.885 0.001 +ATOM 421 CB ARG B 2 35.763 11.020 13.613 0.000 +ATOM 422 CA LEU B 3 40.034 12.781 10.196 0.005 +ATOM 423 CB LEU B 3 41.183 14.057 11.214 0.001 +ATOM 424 CA LEU B 4 40.376 9.813 7.799 0.002 +ATOM 425 CB LEU B 4 38.628 9.424 8.706 0.001 +ATOM 426 CA LEU B 5 43.889 8.896 6.576 0.001 +ATOM 427 CB LEU B 5 44.715 7.711 7.807 0.002 +ATOM 428 CA THR B 6 46.244 8.675 3.641 0.002 +ATOM 429 CB THR B 6 47.150 9.530 3.143 0.004 +ATOM 430 CA GLY B 7 47.148 5.549 1.679 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.10 ENERGY -2.03563E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLY 94 SER 99 0 +SHEET 2 B7 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.002 +ATOM 2 CB VAL A 1 2.629 0.726 -0.182 0.006 +ATOM 3 CA LEU A 2 3.637 -3.743 0.000 0.012 +ATOM 4 CB LEU A 2 2.956 -5.294 -0.925 0.002 +ATOM 5 CA LEU A 3 7.412 -3.708 0.666 0.007 +ATOM 6 CB LEU A 3 8.068 -4.591 -1.120 0.002 +ATOM 7 CA LEU A 4 10.126 -1.044 0.375 0.006 +ATOM 8 CB LEU A 4 9.765 -0.001 1.929 0.002 +ATOM 9 CA ASP A 5 13.601 -1.318 -1.185 0.007 +ATOM 10 CB ASP A 5 13.425 -0.937 -2.856 0.008 +ATOM 11 CA VAL A 6 16.005 -0.902 1.718 0.002 +ATOM 12 CB VAL A 6 15.205 -1.366 2.789 0.007 +ATOM 13 CA THR A 7 19.746 -1.036 2.514 0.003 +ATOM 14 CB THR A 7 20.496 0.104 2.836 0.006 +ATOM 15 CA PRO A 8 20.270 -4.127 4.681 0.002 +ATOM 16 CB PRO A 8 20.762 -4.626 3.563 0.002 +ATOM 17 CA LEU A 9 23.604 -3.026 6.133 0.000 +ATOM 18 CB LEU A 9 24.638 -4.655 6.420 0.001 +ATOM 19 CA SER A 10 25.302 0.275 6.930 0.002 +ATOM 20 CB SER A 10 25.318 0.411 8.090 0.002 +ATOM 21 CA LEU A 11 27.260 2.136 4.215 0.006 +ATOM 22 CB LEU A 11 26.364 1.562 2.576 0.003 +ATOM 23 CA GLY A 12 30.668 3.329 5.281 0.000 +ATOM 24 CA ILE A 13 34.035 5.104 5.415 0.004 +ATOM 25 CB ILE A 13 33.472 6.472 6.365 0.001 +ATOM 26 CA GLU A 14 37.308 4.565 7.260 0.009 +ATOM 27 CB GLU A 14 39.028 3.255 7.440 0.008 +ATOM 28 CA THR A 15 38.930 6.007 10.439 0.003 +ATOM 29 CB THR A 15 38.568 6.351 11.847 0.007 +ATOM 30 CA MET A 16 42.358 7.320 11.646 0.008 +ATOM 31 CB MET A 16 42.810 9.190 12.479 0.011 +ATOM 32 CA GLY A 17 42.959 4.221 13.781 0.001 +ATOM 33 CA GLY A 18 40.430 1.964 12.104 0.005 +ATOM 34 CA VAL A 19 36.722 2.746 12.681 0.002 +ATOM 35 CB VAL A 19 36.132 3.534 13.718 0.001 +ATOM 36 CA MET A 20 34.067 2.736 9.930 0.010 +ATOM 37 CB MET A 20 32.286 1.868 9.224 0.006 +ATOM 38 CA THR A 21 31.962 5.875 10.578 0.010 +ATOM 39 CB THR A 21 30.773 6.510 11.236 0.005 +ATOM 40 CA THR A 22 28.712 5.326 8.705 0.001 +ATOM 41 CB THR A 22 27.662 4.693 9.363 0.001 +ATOM 42 CA LEU A 23 27.203 7.663 6.110 0.004 +ATOM 43 CB LEU A 23 28.668 8.663 5.287 0.005 +ATOM 44 CA ILE A 24 24.299 5.310 5.404 0.004 +ATOM 45 CB ILE A 24 23.762 5.598 3.731 0.009 +ATOM 46 CA ALA A 25 22.368 3.557 8.208 0.002 +ATOM 47 CB ALA A 25 22.040 4.066 8.658 0.015 +ATOM 48 CA LYS A 26 20.682 0.200 8.733 0.001 +ATOM 49 CB LYS A 26 20.634 -1.850 10.194 0.002 +ATOM 50 CA ASN A 27 17.391 -0.444 6.942 0.001 +ATOM 51 CB ASN A 27 17.107 -1.672 8.039 0.003 +ATOM 52 CA THR A 28 17.504 2.940 5.234 0.006 +ATOM 53 CB THR A 28 18.453 3.949 5.440 0.004 +ATOM 54 CA THR A 29 15.098 3.192 2.312 0.002 +ATOM 55 CB THR A 29 13.764 3.529 2.532 0.005 +ATOM 56 CA ILE A 30 16.636 3.738 -1.169 0.003 +ATOM 57 CB ILE A 30 17.688 2.415 -1.727 0.003 +ATOM 58 CA PRO A 31 16.671 6.997 -3.054 0.001 +ATOM 59 CB PRO A 31 15.694 6.715 -3.959 0.003 +ATOM 60 CA THR A 32 19.242 8.370 -0.570 0.002 +ATOM 61 CB THR A 32 19.362 7.544 0.568 0.017 +ATOM 62 CA LYS A 33 21.807 11.158 -0.584 0.004 +ATOM 63 CB LYS A 33 22.601 12.849 -2.288 0.003 +ATOM 64 CA HIS A 34 23.731 11.400 2.684 0.003 +ATOM 65 CB HIS A 34 22.306 10.399 3.844 0.006 +ATOM 66 CA SER A 35 26.671 13.677 3.506 0.003 +ATOM 67 CB SER A 35 26.688 14.337 2.539 0.010 +ATOM 68 CA GLN A 36 29.668 14.050 5.840 0.007 +ATOM 69 CB GLN A 36 29.963 13.167 7.821 0.004 +ATOM 70 CA VAL A 37 32.501 16.566 6.600 0.002 +ATOM 71 CB VAL A 37 32.833 17.995 6.312 0.001 +ATOM 72 CA PHE A 38 35.807 14.751 7.429 0.003 +ATOM 73 CB PHE A 38 34.785 12.984 6.523 0.001 +ATOM 74 CA SER A 39 39.373 16.101 7.218 0.005 +ATOM 75 CB SER A 39 39.792 17.195 7.198 0.007 +ATOM 76 CA THR A 40 43.003 15.161 6.473 0.010 +ATOM 77 CB THR A 40 43.926 16.023 5.941 0.001 +ATOM 78 CA ALA A 41 44.830 13.719 9.483 0.017 +ATOM 79 CB ALA A 41 44.768 12.935 9.398 0.027 +ATOM 80 CA GLU A 42 48.193 15.522 9.140 0.007 +ATOM 81 CB GLU A 42 49.632 13.849 8.043 0.009 +ATOM 82 CA ASP A 43 50.419 18.474 8.143 0.001 +ATOM 83 CB ASP A 43 50.515 19.082 9.698 0.003 +ATOM 84 CA ASN A 44 50.649 18.565 4.370 0.001 +ATOM 85 CB ASN A 44 52.016 19.258 3.613 0.006 +ATOM 86 CA GLN A 45 48.613 15.406 3.854 0.005 +ATOM 87 CB GLN A 45 47.464 13.681 4.637 0.006 +ATOM 88 CA SER A 46 48.985 15.776 0.066 0.002 +ATOM 89 CB SER A 46 49.538 15.745 -0.974 0.003 +ATOM 90 CA ALA A 47 46.188 13.467 -1.092 0.002 +ATOM 91 CB ALA A 47 46.344 13.491 -1.840 0.006 +ATOM 92 CA VAL A 48 45.342 9.707 -1.079 0.001 +ATOM 93 CB VAL A 48 44.673 10.276 -0.028 0.004 +ATOM 94 CA SER A 49 42.508 7.757 0.621 0.002 +ATOM 95 CB SER A 49 43.063 6.868 1.108 0.010 +ATOM 96 CA ILE A 50 39.059 6.172 0.666 0.003 +ATOM 97 CB ILE A 50 37.991 7.521 0.134 0.002 +ATOM 98 CA HIS A 51 38.071 2.594 1.486 0.005 +ATOM 99 CB HIS A 51 38.500 1.029 2.680 0.001 +ATOM 100 CA VAL A 52 34.333 1.849 1.266 0.001 +ATOM 101 CB VAL A 52 33.248 2.482 0.467 0.008 +ATOM 102 CA LEU A 53 32.653 -0.547 3.794 0.005 +ATOM 103 CB LEU A 53 34.088 -1.047 5.010 0.004 +ATOM 104 CA GLN A 54 29.232 -2.195 3.850 0.004 +ATOM 105 CB GLN A 54 27.859 -3.701 2.999 0.009 +ATOM 106 CA GLY A 55 28.450 -2.591 7.570 0.002 +ATOM 107 CA GLU A 56 27.792 -3.185 11.331 0.002 +ATOM 108 CB GLU A 56 25.573 -2.840 11.192 0.002 +ATOM 109 CA ARG A 57 31.312 -3.458 12.773 0.003 +ATOM 110 CB ARG A 57 32.123 -6.067 14.017 0.000 +ATOM 111 CA LYS A 58 33.119 -0.431 14.229 0.003 +ATOM 112 CB LYS A 58 31.194 -0.197 15.962 0.000 +ATOM 113 CA ARG A 59 36.553 -1.980 13.506 0.002 +ATOM 114 CB ARG A 59 38.615 -3.517 15.026 0.002 +ATOM 115 CA ALA A 60 36.693 -1.212 9.794 0.002 +ATOM 116 CB ALA A 60 37.063 -0.672 9.483 0.004 +ATOM 117 CA ALA A 61 38.565 -4.412 9.176 0.003 +ATOM 118 CB ALA A 61 39.249 -4.322 9.454 0.010 +ATOM 119 CA ASP A 62 35.509 -6.330 10.393 0.001 +ATOM 120 CB ASP A 62 36.017 -6.498 12.001 0.000 +ATOM 121 CA ASN A 63 33.265 -4.830 7.714 0.003 +ATOM 122 CB ASN A 63 32.655 -3.589 8.632 0.006 +ATOM 123 CA LYS A 64 33.168 -5.777 4.019 0.004 +ATOM 124 CB LYS A 64 32.371 -6.920 1.875 0.001 +ATOM 125 CA SER A 65 35.304 -3.436 1.958 0.004 +ATOM 126 CB SER A 65 36.395 -3.518 1.602 0.003 +ATOM 127 CA LEU A 66 33.329 -2.604 -1.166 0.002 +ATOM 128 CB LEU A 66 31.475 -2.587 -0.555 0.004 +ATOM 129 CA GLY A 67 36.190 -0.701 -2.818 0.002 +ATOM 130 CA GLN A 68 38.978 1.907 -2.691 0.004 +ATOM 131 CB GLN A 68 40.742 1.907 -1.345 0.001 +ATOM 132 CA PHE A 69 39.335 5.575 -3.605 0.003 +ATOM 133 CB PHE A 69 37.693 6.954 -4.364 0.000 +ATOM 134 CA ASN A 70 41.887 8.398 -4.106 0.001 +ATOM 135 CB ASN A 70 43.260 7.516 -3.653 0.007 +ATOM 136 CA LEU A 71 41.319 12.110 -4.579 0.003 +ATOM 137 CB LEU A 71 40.385 13.685 -3.984 0.002 +ATOM 138 CA ASP A 72 44.607 13.964 -4.927 0.001 +ATOM 139 CB ASP A 72 45.467 13.483 -6.261 0.004 +ATOM 140 CA GLY A 73 46.094 17.445 -5.045 0.007 +ATOM 141 CA ILE A 74 45.316 19.039 -1.698 0.002 +ATOM 142 CB ILE A 74 46.135 18.612 -0.123 0.014 +ATOM 143 CA ASN A 75 46.946 22.436 -1.147 0.001 +ATOM 144 CB ASN A 75 46.277 23.117 -2.523 0.011 +ATOM 145 CA PRO A 76 49.324 22.390 1.789 0.009 +ATOM 146 CB PRO A 76 50.080 23.011 0.843 0.003 +ATOM 147 CA ALA A 77 47.353 23.032 4.981 0.006 +ATOM 148 CB ALA A 77 46.606 23.032 4.881 0.003 +ATOM 149 CA PRO A 78 47.597 22.116 8.687 0.017 +ATOM 150 CB PRO A 78 47.288 23.482 8.758 0.009 +ATOM 151 CA ARG A 79 45.804 19.098 10.165 0.001 +ATOM 152 CB ARG A 79 45.756 17.261 12.514 0.002 +ATOM 153 CA GLY A 80 41.981 19.105 10.234 0.002 +ATOM 154 CA MET A 81 41.552 22.168 8.047 0.008 +ATOM 155 CB MET A 81 42.494 23.988 8.674 0.001 +ATOM 156 CA PRO A 82 40.757 20.750 4.563 0.011 +ATOM 157 CB PRO A 82 42.119 20.531 4.503 0.001 +ATOM 158 CA GLN A 83 37.059 19.967 4.321 0.006 +ATOM 159 CB GLN A 83 36.353 22.037 4.076 0.001 +ATOM 160 CA ILE A 84 36.591 17.695 1.295 0.005 +ATOM 161 CB ILE A 84 37.892 16.495 1.106 0.002 +ATOM 162 CA GLU A 85 32.925 16.924 0.656 0.008 +ATOM 163 CB GLU A 85 30.913 17.710 0.263 0.004 +ATOM 164 CA VAL A 86 31.105 13.580 0.770 0.002 +ATOM 165 CB VAL A 86 31.619 12.356 0.290 0.003 +ATOM 166 CA THR A 87 27.874 12.042 -0.620 0.002 +ATOM 167 CB THR A 87 27.232 13.073 -1.447 0.007 +ATOM 168 CA PHE A 88 26.987 8.317 -0.360 0.003 +ATOM 169 CB PHE A 88 28.466 7.023 0.694 0.004 +ATOM 170 CA ASP A 89 24.315 8.326 -3.024 0.002 +ATOM 171 CB ASP A 89 23.642 9.288 -4.323 0.003 +ATOM 172 CA ILE A 90 22.067 5.310 -3.762 0.002 +ATOM 173 CB ILE A 90 22.228 4.077 -2.487 0.007 +ATOM 174 CA ASP A 91 19.825 5.688 -6.793 0.003 +ATOM 175 CB ASP A 91 20.595 5.189 -8.185 0.005 +ATOM 176 CA ALA A 92 16.594 3.910 -7.636 0.001 +ATOM 177 CB ALA A 92 16.089 4.209 -8.081 0.010 +ATOM 178 CA ASP A 93 18.413 1.193 -9.527 0.009 +ATOM 179 CB ASP A 93 18.485 1.669 -11.141 0.003 +ATOM 180 CA GLY A 94 20.267 0.212 -6.372 0.001 +ATOM 181 CA ILE A 95 23.440 2.047 -7.441 0.001 +ATOM 182 CB ILE A 95 23.786 1.831 -9.190 0.003 +ATOM 183 CA LEU A 96 25.957 3.298 -4.885 0.001 +ATOM 184 CB LEU A 96 26.889 3.240 -3.157 0.001 +ATOM 185 CA HIS A 97 27.766 6.381 -6.154 0.008 +ATOM 186 CB HIS A 97 26.596 6.607 -7.876 0.003 +ATOM 187 CA VAL A 98 30.549 7.898 -4.054 0.006 +ATOM 188 CB VAL A 98 31.367 7.381 -2.964 0.016 +ATOM 189 CA SER A 99 32.211 11.330 -4.455 0.007 +ATOM 190 CB SER A 99 31.693 12.088 -5.127 0.011 +ATOM 191 CA ALA A 100 35.029 13.767 -3.565 0.000 +ATOM 192 CB ALA A 100 35.581 13.949 -3.985 0.008 +ATOM 193 CA LYS A 101 35.331 17.517 -3.073 0.001 +ATOM 194 CB LYS A 101 33.330 18.441 -4.325 0.002 +ATOM 195 CA ASP A 102 36.122 21.200 -3.583 0.006 +ATOM 196 CB ASP A 102 36.830 22.710 -3.926 0.002 +ATOM 197 CA LYS A 103 35.708 23.689 -0.761 0.005 +ATOM 198 CB LYS A 103 33.843 22.280 0.394 0.005 +ATOM 199 CA ASN A 104 39.247 24.591 -1.805 0.001 +ATOM 200 CB ASN A 104 40.837 24.887 -1.748 0.003 +ATOM 201 CA SER A 105 40.503 23.195 -5.179 0.012 +ATOM 202 CB SER A 105 41.254 22.526 -5.795 0.012 +ATOM 203 CA GLY A 106 37.717 21.916 -7.452 0.003 +ATOM 204 CA LYS A 107 38.819 18.286 -7.372 0.010 +ATOM 205 CB LYS A 107 41.253 18.553 -8.015 0.007 +ATOM 206 CA GLU A 108 36.205 15.568 -7.836 0.006 +ATOM 207 CB GLU A 108 34.008 15.082 -7.675 0.003 +ATOM 208 CA GLN A 109 36.721 11.817 -7.458 0.008 +ATOM 209 CB GLN A 109 38.729 11.265 -8.434 0.001 +ATOM 210 CA LYS A 110 34.086 9.181 -8.257 0.002 +ATOM 211 CB LYS A 110 31.865 10.115 -8.886 0.004 +ATOM 212 CA ILE A 111 33.548 5.537 -7.347 0.002 +ATOM 213 CB ILE A 111 34.074 4.510 -5.978 0.007 +ATOM 214 CA THR A 112 30.422 3.748 -8.557 0.003 +ATOM 215 CB THR A 112 29.632 4.169 -9.630 0.002 +ATOM 216 CA ILE A 113 29.290 0.336 -7.201 0.008 +ATOM 217 CB ILE A 113 30.053 0.368 -5.596 0.002 +ATOM 218 CA LYS A 114 26.764 -2.110 -8.607 0.000 +ATOM 219 CB LYS A 114 27.905 -3.853 -10.029 0.004 +ATOM 220 CA ALA A 115 23.734 -2.977 -6.533 0.005 +ATOM 221 CB ALA A 115 23.115 -2.759 -6.911 0.008 +ATOM 222 CA SER A 116 24.709 -6.611 -6.541 0.005 +ATOM 223 CB SER A 116 25.109 -6.996 -7.553 0.001 +ATOM 224 CA SER A 117 28.003 -5.852 -4.849 0.003 +ATOM 225 CB SER A 117 28.734 -5.174 -5.471 0.002 +ATOM 226 CA GLY A 118 28.309 -6.122 -1.082 0.004 +ATOM 227 CA LEU A 119 27.536 -9.070 1.190 0.012 +ATOM 228 CB LEU A 119 28.298 -8.882 2.960 0.001 +ATOM 229 CA ASN A 120 25.180 -11.821 0.210 0.010 +ATOM 230 CB ASN A 120 25.488 -13.411 0.391 0.003 +ATOM 231 CA GLU A 121 22.151 -11.907 2.602 0.009 +ATOM 232 CB GLU A 121 20.151 -12.966 1.566 0.007 +ATOM 233 CA ASP A 122 23.544 -14.946 4.456 0.004 +ATOM 234 CB ASP A 122 22.936 -16.461 4.059 0.009 +ATOM 235 CA GLU A 123 26.630 -12.887 4.984 0.006 +ATOM 236 CB GLU A 123 27.811 -13.120 3.150 0.014 +ATOM 237 CA ILE A 124 24.502 -9.806 5.685 0.011 +ATOM 238 CB ILE A 124 23.136 -9.402 4.631 0.004 +ATOM 239 CA GLN A 125 22.880 -11.770 8.558 0.008 +ATOM 240 CB GLN A 125 21.487 -13.696 8.228 0.008 +ATOM 241 CA LYS A 126 26.327 -12.838 9.649 0.010 +ATOM 242 CB LYS A 126 28.573 -13.859 9.553 0.004 +ATOM 243 CA MET A 127 26.966 -9.115 9.645 0.018 +ATOM 244 CB MET A 127 29.208 -9.398 9.591 0.005 +ATOM 245 CA VAL A 128 24.232 -8.634 12.367 0.010 +ATOM 246 CB VAL A 128 22.883 -8.467 12.092 0.008 +ATOM 247 CA ARG A 129 25.056 -12.000 13.929 0.002 +ATOM 248 CB ARG A 129 24.235 -14.492 12.493 0.000 +ATOM 249 CA ASP A 130 28.619 -11.119 14.765 0.012 +ATOM 250 CB ASP A 130 29.614 -12.079 13.789 0.004 +ATOM 251 CA ALA A 131 28.075 -7.367 15.195 0.007 +ATOM 252 CB ALA A 131 27.608 -6.923 14.818 0.014 +ATOM 253 CA GLU A 132 26.080 -7.942 18.491 0.017 +ATOM 254 CB GLU A 132 23.860 -8.900 18.112 0.004 +ATOM 255 CA ALA A 133 28.392 -10.845 19.450 0.004 +ATOM 256 CB ALA A 133 28.453 -11.489 19.064 0.006 +ATOM 257 CA ASN A 134 31.128 -8.302 19.646 0.018 +ATOM 258 CB ASN A 134 31.817 -9.313 18.602 0.002 +ATOM 259 CA ALA A 135 28.859 -5.377 20.512 0.002 +ATOM 260 CB ALA A 135 28.134 -5.387 20.789 0.016 +ATOM 261 CA GLU A 136 30.934 -4.490 23.681 0.012 +ATOM 262 CB GLU A 136 31.250 -6.272 25.312 0.011 +ATOM 263 CA ALA A 137 34.173 -5.362 21.895 0.004 +ATOM 264 CB ALA A 137 34.385 -6.021 21.549 0.019 +ATOM 265 CA ASP A 138 33.230 -2.649 19.481 0.005 +ATOM 266 CB ASP A 138 32.653 -3.562 18.109 0.005 +ATOM 267 CA ARG A 139 32.431 -0.477 22.458 0.003 +ATOM 268 CB ARG A 139 30.534 0.621 24.486 0.001 +ATOM 269 CA LYS A 140 35.973 -0.979 23.766 0.003 +ATOM 270 CB LYS A 140 36.253 -2.261 25.981 0.003 +ATOM 271 CA PHE A 141 37.647 -0.981 20.312 0.010 +ATOM 272 CB PHE A 141 38.056 -0.270 18.122 0.001 +ATOM 273 CA GLU A 142 36.255 2.594 19.708 0.017 +ATOM 274 CB GLU A 142 33.888 3.101 20.029 0.007 +ATOM 275 CA GLU A 143 36.764 3.447 23.322 0.001 +ATOM 276 CB GLU A 143 36.259 2.886 25.406 0.001 +ATOM 277 CA LEU A 144 40.494 3.300 22.651 0.000 +ATOM 278 CB LEU A 144 41.855 1.938 22.265 0.004 +ATOM 279 CA VAL A 145 40.063 5.073 19.299 0.007 +ATOM 280 CB VAL A 145 39.892 4.614 17.941 0.005 +ATOM 281 CA GLN A 146 38.572 8.191 20.864 0.004 +ATOM 282 CB GLN A 146 36.832 9.242 21.788 0.005 +ATOM 283 CA THR A 147 40.832 8.092 23.889 0.002 +ATOM 284 CB THR A 147 41.566 7.234 24.669 0.003 +ATOM 285 CA ARG A 148 44.107 8.202 21.912 0.003 +ATOM 286 CB ARG A 148 44.445 6.354 19.376 0.002 +ATOM 287 CA ASN A 149 42.517 10.196 19.055 0.003 +ATOM 288 CB ASN A 149 41.856 9.665 17.575 0.007 +ATOM 289 CA GLN A 150 42.246 12.913 21.687 0.005 +ATOM 290 CB GLN A 150 40.501 12.478 22.938 0.002 +ATOM 291 CA GLY A 151 45.942 12.468 22.509 0.003 +ATOM 292 CA ASP A 152 47.007 12.857 18.880 0.001 +ATOM 293 CB ASP A 152 47.136 12.424 17.238 0.001 +ATOM 294 CA HIS A 153 45.269 16.184 19.065 0.005 +ATOM 295 CB HIS A 153 44.004 17.829 19.528 0.001 +ATOM 296 CA LEU A 154 47.079 16.815 22.333 0.002 +ATOM 297 CB LEU A 154 46.871 16.482 24.216 0.006 +ATOM 298 CA LEU A 155 50.331 15.726 20.729 0.001 +ATOM 299 CB LEU A 155 51.645 14.350 20.278 0.005 +ATOM 300 CA HIS A 156 49.727 17.783 17.598 0.002 +ATOM 301 CB HIS A 156 49.368 18.039 15.540 0.001 +ATOM 302 CA SER A 157 48.437 20.805 19.468 0.003 +ATOM 303 CB SER A 157 47.319 20.866 19.763 0.008 +ATOM 304 CA THR A 158 51.230 20.828 22.061 0.003 +ATOM 305 CB THR A 158 51.615 21.046 23.423 0.010 +ATOM 306 CA ARG A 159 54.005 19.775 19.681 0.019 +ATOM 307 CB ARG A 159 55.106 17.134 19.148 0.005 +ATOM 308 CA LYS A 160 53.913 23.210 17.934 0.019 +ATOM 309 CB LYS A 160 51.281 23.885 17.188 0.019 +ATOM 310 CA GLN A 161 52.179 25.036 20.702 0.002 +ATOM 311 CB GLN A 161 50.131 24.878 21.689 0.003 +ATOM 312 CA VAL A 162 55.322 24.921 22.738 0.012 +ATOM 313 CB VAL A 162 56.207 23.804 22.831 0.010 +ATOM 314 CA GLU A 163 57.411 25.794 19.606 0.012 +ATOM 315 CB GLU A 163 57.194 25.728 17.204 0.021 +ATOM 316 CA GLU A 164 55.460 29.069 19.172 0.010 +ATOM 317 CB GLU A 164 53.215 29.537 18.666 0.007 +ATOM 318 CA ALA A 165 56.011 29.811 22.883 0.005 +ATOM 319 CB ALA A 165 55.801 29.383 23.456 0.004 +ATOM 320 CA GLY A 166 59.690 29.684 21.914 0.007 +ATOM 321 CA ASP A 167 61.572 31.878 24.392 0.002 +ATOM 322 CB ASP A 167 62.988 32.430 23.589 0.004 +ATOM 323 CA LYS A 168 58.283 32.569 26.103 0.002 +ATOM 324 CB LYS A 168 56.460 33.823 24.886 0.005 +ATOM 325 CA LEU A 169 58.370 29.123 27.696 0.001 +ATOM 326 CB LEU A 169 57.763 27.307 27.216 0.003 +ATOM 327 CA PRO A 170 60.440 28.280 30.780 0.000 +ATOM 328 CB PRO A 170 59.426 28.881 31.414 0.009 +ATOM 329 CA ALA A 171 63.277 25.813 30.262 0.010 +ATOM 330 CB ALA A 171 63.967 25.994 30.319 0.001 +ATOM 331 CA ASP A 172 62.139 23.796 33.285 0.011 +ATOM 332 CB ASP A 172 62.772 24.322 34.765 0.012 +ATOM 333 CA ASP A 173 58.665 23.689 31.734 0.000 +ATOM 334 CB ASP A 173 57.847 25.024 32.463 0.001 +ATOM 335 CA LYS A 174 60.005 22.956 28.268 0.001 +ATOM 336 CB LYS A 174 61.056 23.329 25.989 0.001 +ATOM 337 CA THR A 175 61.971 19.939 29.517 0.008 +ATOM 338 CB THR A 175 63.169 19.989 30.193 0.000 +ATOM 339 CA ALA A 176 59.035 18.294 31.294 0.005 +ATOM 340 CB ALA A 176 58.677 18.553 31.930 0.006 +ATOM 341 CA ILE A 177 56.782 18.777 28.283 0.006 +ATOM 342 CB ILE A 177 56.167 20.285 29.106 0.002 +ATOM 343 CA GLU A 178 59.377 17.463 25.850 0.001 +ATOM 344 CB GLU A 178 60.283 18.915 24.403 0.001 +ATOM 345 CA SER A 179 59.610 14.289 27.901 0.001 +ATOM 346 CB SER A 179 60.322 14.401 28.779 0.015 +ATOM 347 CA ALA A 180 55.829 14.084 28.291 0.000 +ATOM 348 CB ALA A 180 55.429 14.550 28.676 0.002 +ATOM 349 CA LEU A 181 55.437 14.565 24.541 0.001 +ATOM 350 CB LEU A 181 54.986 16.308 23.804 0.001 +ATOM 351 CA THR A 182 57.865 11.749 23.856 0.000 +ATOM 352 CB THR A 182 59.268 11.735 23.860 0.004 +ATOM 353 CA ALA A 183 56.080 9.427 26.246 0.001 +ATOM 354 CB ALA A 183 55.980 9.565 26.964 0.006 +ATOM 355 CA LEU A 184 52.761 10.304 24.629 0.001 +ATOM 356 CB LEU A 184 51.199 11.436 24.512 0.003 +ATOM 357 CA GLU A 185 54.139 9.600 21.177 0.003 +ATOM 358 CB GLU A 185 55.376 10.294 19.446 0.001 +ATOM 359 CA THR A 186 55.301 6.215 22.419 0.001 +ATOM 360 CB THR A 186 56.467 5.859 23.105 0.003 +ATOM 361 CA ALA A 187 51.961 5.677 24.157 0.001 +ATOM 362 CB ALA A 187 51.711 6.102 24.713 0.013 +ATOM 363 CA LEU A 188 50.144 6.501 20.951 0.000 +ATOM 364 CB LEU A 188 49.477 8.329 20.774 0.012 +ATOM 365 CA LYS A 189 52.073 3.723 19.195 0.000 +ATOM 366 CB LYS A 189 54.187 4.633 18.100 0.001 +ATOM 367 CA GLY A 190 50.434 0.950 21.185 0.004 +ATOM 368 CA GLU A 191 47.068 -0.412 22.389 0.002 +ATOM 369 CB GLU A 191 46.526 -1.312 20.359 0.000 +ATOM 370 CA ASP A 192 46.774 0.416 26.101 0.001 +ATOM 371 CB ASP A 192 47.496 0.254 27.623 0.005 +ATOM 372 CA LYS A 193 44.144 3.105 26.615 0.001 +ATOM 373 CB LYS A 193 41.743 3.475 27.153 0.003 +ATOM 374 CA ALA A 194 45.201 3.570 30.222 0.001 +ATOM 375 CB ALA A 194 45.169 3.061 30.760 0.002 +ATOM 376 CA ALA A 195 48.817 4.143 29.168 0.001 +ATOM 377 CB ALA A 195 49.241 3.638 28.812 0.002 +ATOM 378 CA ILE A 196 47.606 6.728 26.678 0.001 +ATOM 379 CB ILE A 196 47.078 6.024 25.115 0.001 +ATOM 380 CA GLU A 197 45.384 8.236 29.297 0.002 +ATOM 381 CB GLU A 197 43.396 7.323 29.652 0.002 +ATOM 382 CA ALA A 198 48.091 7.908 31.948 0.003 +ATOM 383 CB ALA A 198 48.565 7.354 32.042 0.008 +ATOM 384 CA LYS A 199 50.591 9.856 29.822 0.011 +ATOM 385 CB LYS A 199 52.417 8.378 28.741 0.002 +ATOM 386 CA MET A 200 47.931 12.296 28.644 0.000 +ATOM 387 CB MET A 200 46.330 11.866 27.251 0.001 +ATOM 388 CA GLN A 201 47.478 13.327 32.213 0.001 +ATOM 389 CB GLN A 201 46.916 12.171 34.054 0.002 +ATOM 390 CA GLU A 202 51.245 13.594 32.604 0.000 +ATOM 391 CB GLU A 202 53.329 12.845 32.352 0.003 +ATOM 392 CA LEU A 203 51.149 16.087 29.724 0.001 +ATOM 393 CB LEU A 203 51.103 15.876 27.809 0.002 +ATOM 394 CA ALA A 204 48.270 17.776 31.539 0.004 +ATOM 395 CB ALA A 204 47.615 17.476 31.647 0.002 +ATOM 396 CA GLN A 205 50.280 17.679 34.767 0.002 +ATOM 397 CB GLN A 205 49.602 15.969 36.001 0.001 +ATOM 398 CA VAL A 206 53.055 19.753 33.268 0.013 +ATOM 399 CB VAL A 206 53.910 18.660 32.951 0.007 +ATOM 400 CA SER A 207 51.678 22.085 30.568 0.004 +ATOM 401 CB SER A 207 51.576 21.327 29.687 0.006 +ATOM 402 CA GLN A 208 50.187 24.597 33.016 0.007 +ATOM 403 CB GLN A 208 49.323 24.892 35.054 0.004 +ATOM 404 CA LYS A 209 52.529 27.404 31.975 0.003 +ATOM 405 CB LYS A 209 53.937 29.534 32.052 0.002 +ATOM 406 CA LEU A 210 52.360 26.591 28.268 0.004 +ATOM 407 CB LEU A 210 52.312 25.841 26.495 0.009 +ATOM 408 CA MET A 211 48.576 26.776 28.391 0.004 +ATOM 409 CB MET A 211 47.991 24.715 27.951 0.003 +ATOM 410 CA GLU A 212 48.889 30.174 30.020 0.000 +ATOM 411 CB GLU A 212 50.147 31.473 31.261 0.004 +ATOM 412 CA ILE A 213 51.207 31.170 27.180 0.000 +ATOM 413 CB ILE A 213 52.920 31.234 27.532 0.001 +ATOM 414 CA ALA A 214 49.126 29.384 24.536 0.001 +ATOM 415 CB ALA A 214 49.007 28.648 24.487 0.005 +ATOM 416 CA GLN A 215 45.954 31.004 25.848 0.001 +ATOM 417 CB GLN A 215 44.562 32.044 27.243 0.004 +TER +ATOM 418 CA ASN B 1 35.880 16.939 12.794 0.004 +ATOM 419 CB ASN B 1 35.872 18.486 13.487 0.004 +ATOM 420 CA ARG B 2 36.672 13.353 11.833 0.002 +ATOM 421 CB ARG B 2 35.763 11.065 13.567 0.000 +ATOM 422 CA LEU B 3 40.033 12.809 10.137 0.003 +ATOM 423 CB LEU B 3 41.185 14.093 11.156 0.000 +ATOM 424 CA LEU B 4 40.378 9.832 7.755 0.003 +ATOM 425 CB LEU B 4 38.631 9.450 8.664 0.002 +ATOM 426 CA LEU B 5 43.880 8.916 6.538 0.002 +ATOM 427 CB LEU B 5 44.714 7.735 7.768 0.000 +ATOM 428 CA THR B 6 46.245 8.686 3.602 0.004 +ATOM 429 CB THR B 6 47.152 9.544 3.096 0.008 +ATOM 430 CA GLY B 7 47.152 5.544 1.648 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.20 ENERGY -2.59076E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.004 +ATOM 2 CB VAL A 1 2.628 0.719 -0.184 0.009 +ATOM 3 CA LEU A 2 3.641 -3.759 0.000 0.028 +ATOM 4 CB LEU A 2 2.953 -5.310 -0.922 0.003 +ATOM 5 CA LEU A 3 7.416 -3.724 0.639 0.023 +ATOM 6 CB LEU A 3 8.066 -4.600 -1.115 0.008 +ATOM 7 CA LEU A 4 10.122 -1.060 0.373 0.006 +ATOM 8 CB LEU A 4 9.768 -0.005 1.924 0.003 +ATOM 9 CA ASP A 5 13.604 -1.341 -1.187 0.007 +ATOM 10 CB ASP A 5 13.420 -0.947 -2.863 0.008 +ATOM 11 CA VAL A 6 16.001 -0.917 1.715 0.002 +ATOM 12 CB VAL A 6 15.203 -1.379 2.787 0.006 +ATOM 13 CA THR A 7 19.745 -1.037 2.512 0.003 +ATOM 14 CB THR A 7 20.495 0.099 2.835 0.005 +ATOM 15 CA PRO A 8 20.277 -4.128 4.675 0.002 +ATOM 16 CB PRO A 8 20.766 -4.631 3.561 0.002 +ATOM 17 CA LEU A 9 23.602 -3.027 6.130 0.001 +ATOM 18 CB LEU A 9 24.639 -4.657 6.420 0.001 +ATOM 19 CA SER A 10 25.309 0.279 6.926 0.003 +ATOM 20 CB SER A 10 25.321 0.417 8.084 0.002 +ATOM 21 CA LEU A 11 27.246 2.130 4.205 0.007 +ATOM 22 CB LEU A 11 26.359 1.554 2.569 0.005 +ATOM 23 CA GLY A 12 30.668 3.321 5.266 0.001 +ATOM 24 CA ILE A 13 34.040 5.106 5.401 0.005 +ATOM 25 CB ILE A 13 33.471 6.472 6.348 0.001 +ATOM 26 CA GLU A 14 37.303 4.572 7.251 0.018 +ATOM 27 CB GLU A 14 39.034 3.248 7.430 0.012 +ATOM 28 CA THR A 15 38.944 6.011 10.435 0.005 +ATOM 29 CB THR A 15 38.577 6.361 11.823 0.013 +ATOM 30 CA MET A 16 42.342 7.323 11.617 0.009 +ATOM 31 CB MET A 16 42.805 9.209 12.452 0.011 +ATOM 32 CA GLY A 17 42.960 4.245 13.766 0.001 +ATOM 33 CA GLY A 18 40.431 1.971 12.093 0.004 +ATOM 34 CA VAL A 19 36.726 2.754 12.658 0.005 +ATOM 35 CB VAL A 19 36.136 3.545 13.702 0.002 +ATOM 36 CA MET A 20 34.074 2.752 9.923 0.015 +ATOM 37 CB MET A 20 32.285 1.877 9.220 0.006 +ATOM 38 CA THR A 21 31.947 5.887 10.570 0.013 +ATOM 39 CB THR A 21 30.781 6.515 11.220 0.012 +ATOM 40 CA THR A 22 28.710 5.326 8.690 0.000 +ATOM 41 CB THR A 22 27.661 4.697 9.344 0.002 +ATOM 42 CA LEU A 23 27.204 7.662 6.090 0.004 +ATOM 43 CB LEU A 23 28.670 8.657 5.269 0.005 +ATOM 44 CA ILE A 24 24.309 5.301 5.382 0.005 +ATOM 45 CB ILE A 24 23.768 5.585 3.713 0.009 +ATOM 46 CA ALA A 25 22.368 3.568 8.189 0.004 +ATOM 47 CB ALA A 25 22.048 4.079 8.648 0.016 +ATOM 48 CA LYS A 26 20.686 0.204 8.724 0.001 +ATOM 49 CB LYS A 26 20.634 -1.844 10.194 0.003 +ATOM 50 CA ASN A 27 17.390 -0.450 6.938 0.001 +ATOM 51 CB ASN A 27 17.106 -1.673 8.031 0.003 +ATOM 52 CA THR A 28 17.502 2.942 5.222 0.009 +ATOM 53 CB THR A 28 18.449 3.945 5.428 0.004 +ATOM 54 CA THR A 29 15.098 3.194 2.288 0.001 +ATOM 55 CB THR A 29 13.765 3.529 2.519 0.005 +ATOM 56 CA ILE A 30 16.636 3.720 -1.179 0.002 +ATOM 57 CB ILE A 30 17.693 2.398 -1.736 0.004 +ATOM 58 CA PRO A 31 16.675 6.991 -3.083 0.002 +ATOM 59 CB PRO A 31 15.694 6.701 -3.980 0.004 +ATOM 60 CA THR A 32 19.236 8.352 -0.587 0.002 +ATOM 61 CB THR A 32 19.354 7.543 0.543 0.017 +ATOM 62 CA LYS A 33 21.812 11.153 -0.609 0.004 +ATOM 63 CB LYS A 33 22.606 12.837 -2.319 0.003 +ATOM 64 CA HIS A 34 23.737 11.391 2.648 0.002 +ATOM 65 CB HIS A 34 22.306 10.390 3.812 0.005 +ATOM 66 CA SER A 35 26.667 13.668 3.475 0.006 +ATOM 67 CB SER A 35 26.683 14.331 2.513 0.011 +ATOM 68 CA GLN A 36 29.668 14.064 5.801 0.011 +ATOM 69 CB GLN A 36 29.965 13.176 7.788 0.004 +ATOM 70 CA VAL A 37 32.504 16.568 6.563 0.003 +ATOM 71 CB VAL A 37 32.831 17.990 6.271 0.005 +ATOM 72 CA PHE A 38 35.811 14.758 7.391 0.006 +ATOM 73 CB PHE A 38 34.785 12.982 6.489 0.002 +ATOM 74 CA SER A 39 39.372 16.107 7.175 0.004 +ATOM 75 CB SER A 39 39.785 17.193 7.155 0.008 +ATOM 76 CA THR A 40 42.998 15.166 6.437 0.008 +ATOM 77 CB THR A 40 43.925 16.022 5.902 0.001 +ATOM 78 CA ALA A 41 44.843 13.737 9.452 0.037 +ATOM 79 CB ALA A 41 44.767 12.958 9.375 0.046 +ATOM 80 CA GLU A 42 48.213 15.512 9.095 0.020 +ATOM 81 CB GLU A 42 49.629 13.862 8.016 0.018 +ATOM 82 CA ASP A 43 50.419 18.480 8.110 0.001 +ATOM 83 CB ASP A 43 50.513 19.093 9.660 0.006 +ATOM 84 CA ASN A 44 50.655 18.560 4.325 0.003 +ATOM 85 CB ASN A 44 52.021 19.248 3.574 0.005 +ATOM 86 CA GLN A 45 48.607 15.405 3.814 0.006 +ATOM 87 CB GLN A 45 47.463 13.673 4.610 0.005 +ATOM 88 CA SER A 46 48.999 15.763 0.022 0.002 +ATOM 89 CB SER A 46 49.543 15.730 -1.012 0.002 +ATOM 90 CA ALA A 47 46.183 13.454 -1.119 0.002 +ATOM 91 CB ALA A 47 46.340 13.475 -1.866 0.009 +ATOM 92 CA VAL A 48 45.342 9.695 -1.118 0.002 +ATOM 93 CB VAL A 48 44.671 10.265 -0.048 0.007 +ATOM 94 CA SER A 49 42.513 7.750 0.609 0.002 +ATOM 95 CB SER A 49 43.073 6.858 1.092 0.010 +ATOM 96 CA ILE A 50 39.058 6.162 0.644 0.010 +ATOM 97 CB ILE A 50 37.990 7.510 0.110 0.001 +ATOM 98 CA HIS A 51 38.063 2.593 1.470 0.014 +ATOM 99 CB HIS A 51 38.502 1.018 2.673 0.003 +ATOM 100 CA VAL A 52 34.326 1.840 1.262 0.000 +ATOM 101 CB VAL A 52 33.244 2.473 0.463 0.009 +ATOM 102 CA LEU A 53 32.662 -0.554 3.784 0.005 +ATOM 103 CB LEU A 53 34.091 -1.052 4.999 0.005 +ATOM 104 CA GLN A 54 29.234 -2.208 3.852 0.008 +ATOM 105 CB GLN A 54 27.856 -3.717 2.999 0.010 +ATOM 106 CA GLY A 55 28.447 -2.590 7.574 0.002 +ATOM 107 CA GLU A 56 27.790 -3.179 11.324 0.001 +ATOM 108 CB GLU A 56 25.571 -2.833 11.187 0.002 +ATOM 109 CA ARG A 57 31.310 -3.444 12.776 0.005 +ATOM 110 CB ARG A 57 32.125 -6.052 14.022 0.000 +ATOM 111 CA LYS A 58 33.113 -0.416 14.224 0.006 +ATOM 112 CB LYS A 58 31.194 -0.181 15.954 0.000 +ATOM 113 CA ARG A 59 36.548 -1.965 13.503 0.001 +ATOM 114 CB ARG A 59 38.615 -3.498 15.023 0.002 +ATOM 115 CA ALA A 60 36.700 -1.209 9.795 0.003 +ATOM 116 CB ALA A 60 37.062 -0.668 9.481 0.002 +ATOM 117 CA ALA A 61 38.559 -4.413 9.172 0.003 +ATOM 118 CB ALA A 61 39.240 -4.315 9.453 0.009 +ATOM 119 CA ASP A 62 35.512 -6.322 10.393 0.002 +ATOM 120 CB ASP A 62 36.019 -6.488 12.004 0.000 +ATOM 121 CA ASN A 63 33.268 -4.827 7.714 0.003 +ATOM 122 CB ASN A 63 32.659 -3.585 8.624 0.005 +ATOM 123 CA LYS A 64 33.175 -5.789 4.027 0.005 +ATOM 124 CB LYS A 64 32.369 -6.929 1.884 0.002 +ATOM 125 CA SER A 65 35.310 -3.443 1.957 0.004 +ATOM 126 CB SER A 65 36.397 -3.530 1.606 0.003 +ATOM 127 CA LEU A 66 33.336 -2.620 -1.164 0.001 +ATOM 128 CB LEU A 66 31.477 -2.598 -0.553 0.003 +ATOM 129 CA GLY A 67 36.187 -0.720 -2.824 0.001 +ATOM 130 CA GLN A 68 38.989 1.893 -2.700 0.003 +ATOM 131 CB GLN A 68 40.745 1.891 -1.356 0.001 +ATOM 132 CA PHE A 69 39.334 5.562 -3.623 0.003 +ATOM 133 CB PHE A 69 37.692 6.935 -4.384 0.001 +ATOM 134 CA ASN A 70 41.887 8.367 -4.119 0.002 +ATOM 135 CB ASN A 70 43.264 7.494 -3.668 0.006 +ATOM 136 CA LEU A 71 41.319 12.096 -4.613 0.003 +ATOM 137 CB LEU A 71 40.388 13.667 -4.020 0.002 +ATOM 138 CA ASP A 72 44.608 13.947 -4.951 0.001 +ATOM 139 CB ASP A 72 45.465 13.456 -6.291 0.003 +ATOM 140 CA GLY A 73 46.092 17.426 -5.090 0.009 +ATOM 141 CA ILE A 74 45.328 19.032 -1.723 0.003 +ATOM 142 CB ILE A 74 46.142 18.610 -0.164 0.013 +ATOM 143 CA ASN A 75 46.944 22.419 -1.211 0.001 +ATOM 144 CB ASN A 75 46.276 23.096 -2.582 0.012 +ATOM 145 CA PRO A 76 49.324 22.383 1.752 0.009 +ATOM 146 CB PRO A 76 50.078 22.999 0.798 0.003 +ATOM 147 CA ALA A 77 47.344 23.025 4.936 0.008 +ATOM 148 CB ALA A 77 46.611 23.028 4.830 0.003 +ATOM 149 CA PRO A 78 47.592 22.132 8.631 0.027 +ATOM 150 CB PRO A 78 47.283 23.491 8.703 0.007 +ATOM 151 CA ARG A 79 45.799 19.117 10.118 0.001 +ATOM 152 CB ARG A 79 45.755 17.275 12.474 0.002 +ATOM 153 CA GLY A 80 41.988 19.107 10.196 0.003 +ATOM 154 CA MET A 81 41.549 22.168 7.990 0.008 +ATOM 155 CB MET A 81 42.496 23.992 8.619 0.002 +ATOM 156 CA PRO A 82 40.776 20.741 4.521 0.016 +ATOM 157 CB PRO A 82 42.122 20.529 4.461 0.002 +ATOM 158 CA GLN A 83 37.054 19.952 4.285 0.007 +ATOM 159 CB GLN A 83 36.351 22.034 4.030 0.001 +ATOM 160 CA ILE A 84 36.587 17.689 1.258 0.003 +ATOM 161 CB ILE A 84 37.892 16.489 1.065 0.002 +ATOM 162 CA GLU A 85 32.919 16.914 0.614 0.007 +ATOM 163 CB GLU A 85 30.907 17.701 0.221 0.006 +ATOM 164 CA VAL A 86 31.097 13.565 0.735 0.003 +ATOM 165 CB VAL A 86 31.620 12.342 0.264 0.003 +ATOM 166 CA THR A 87 27.874 12.035 -0.652 0.005 +ATOM 167 CB THR A 87 27.234 13.051 -1.483 0.009 +ATOM 168 CA PHE A 88 26.987 8.306 -0.389 0.007 +ATOM 169 CB PHE A 88 28.471 7.010 0.671 0.004 +ATOM 170 CA ASP A 89 24.306 8.305 -3.046 0.003 +ATOM 171 CB ASP A 89 23.640 9.271 -4.345 0.002 +ATOM 172 CA ILE A 90 22.070 5.292 -3.785 0.001 +ATOM 173 CB ILE A 90 22.227 4.063 -2.510 0.006 +ATOM 174 CA ASP A 91 19.826 5.666 -6.811 0.003 +ATOM 175 CB ASP A 91 20.600 5.157 -8.205 0.007 +ATOM 176 CA ALA A 92 16.597 3.891 -7.646 0.001 +ATOM 177 CB ALA A 92 16.090 4.192 -8.097 0.008 +ATOM 178 CA ASP A 93 18.407 1.160 -9.537 0.008 +ATOM 179 CB ASP A 93 18.486 1.641 -11.151 0.002 +ATOM 180 CA GLY A 94 20.264 0.177 -6.378 0.001 +ATOM 181 CA ILE A 95 23.445 2.026 -7.453 0.000 +ATOM 182 CB ILE A 95 23.785 1.798 -9.198 0.003 +ATOM 183 CA LEU A 96 25.958 3.275 -4.898 0.001 +ATOM 184 CB LEU A 96 26.891 3.225 -3.171 0.001 +ATOM 185 CA HIS A 97 27.762 6.355 -6.172 0.013 +ATOM 186 CB HIS A 97 26.597 6.586 -7.896 0.003 +ATOM 187 CA VAL A 98 30.572 7.887 -4.067 0.010 +ATOM 188 CB VAL A 98 31.379 7.365 -2.989 0.016 +ATOM 189 CA SER A 99 32.205 11.301 -4.481 0.012 +ATOM 190 CB SER A 99 31.689 12.058 -5.159 0.010 +ATOM 191 CA ALA A 100 35.028 13.740 -3.600 0.001 +ATOM 192 CB ALA A 100 35.584 13.921 -4.020 0.011 +ATOM 193 CA LYS A 101 35.331 17.505 -3.113 0.001 +ATOM 194 CB LYS A 101 33.330 18.417 -4.366 0.002 +ATOM 195 CA ASP A 102 36.123 21.176 -3.635 0.010 +ATOM 196 CB ASP A 102 36.833 22.688 -3.975 0.002 +ATOM 197 CA LYS A 103 35.698 23.666 -0.805 0.009 +ATOM 198 CB LYS A 103 33.842 22.266 0.351 0.003 +ATOM 199 CA ASN A 104 39.250 24.573 -1.873 0.001 +ATOM 200 CB ASN A 104 40.844 24.873 -1.801 0.006 +ATOM 201 CA SER A 105 40.498 23.179 -5.208 0.014 +ATOM 202 CB SER A 105 41.258 22.507 -5.832 0.017 +ATOM 203 CA GLY A 106 37.726 21.890 -7.497 0.003 +ATOM 204 CA LYS A 107 38.816 18.264 -7.424 0.011 +ATOM 205 CB LYS A 107 41.251 18.523 -8.063 0.006 +ATOM 206 CA GLU A 108 36.200 15.537 -7.879 0.009 +ATOM 207 CB GLU A 108 34.007 15.052 -7.710 0.002 +ATOM 208 CA GLN A 109 36.727 11.791 -7.497 0.011 +ATOM 209 CB GLN A 109 38.727 11.240 -8.462 0.001 +ATOM 210 CA LYS A 110 34.086 9.156 -8.290 0.001 +ATOM 211 CB LYS A 110 31.865 10.091 -8.917 0.005 +ATOM 212 CA ILE A 111 33.546 5.512 -7.362 0.000 +ATOM 213 CB ILE A 111 34.070 4.494 -5.997 0.007 +ATOM 214 CA THR A 112 30.426 3.723 -8.577 0.002 +ATOM 215 CB THR A 112 29.636 4.143 -9.645 0.001 +ATOM 216 CA ILE A 113 29.296 0.312 -7.201 0.006 +ATOM 217 CB ILE A 113 30.056 0.350 -5.605 0.005 +ATOM 218 CA LYS A 114 26.764 -2.143 -8.604 0.001 +ATOM 219 CB LYS A 114 27.911 -3.881 -10.026 0.003 +ATOM 220 CA ALA A 115 23.734 -2.994 -6.538 0.004 +ATOM 221 CB ALA A 115 23.116 -2.775 -6.915 0.008 +ATOM 222 CA SER A 116 24.706 -6.629 -6.534 0.003 +ATOM 223 CB SER A 116 25.106 -7.023 -7.549 0.002 +ATOM 224 CA SER A 117 28.006 -5.866 -4.849 0.003 +ATOM 225 CB SER A 117 28.732 -5.197 -5.471 0.001 +ATOM 226 CA GLY A 118 28.311 -6.142 -1.086 0.003 +ATOM 227 CA LEU A 119 27.538 -9.082 1.202 0.017 +ATOM 228 CB LEU A 119 28.299 -8.886 2.967 0.001 +ATOM 229 CA ASN A 120 25.165 -11.832 0.240 0.036 +ATOM 230 CB ASN A 120 25.488 -13.424 0.414 0.005 +ATOM 231 CA GLU A 121 22.143 -11.928 2.591 0.027 +ATOM 232 CB GLU A 121 20.162 -12.973 1.579 0.019 +ATOM 233 CA ASP A 122 23.536 -14.944 4.482 0.011 +ATOM 234 CB ASP A 122 22.935 -16.456 4.080 0.010 +ATOM 235 CA GLU A 123 26.642 -12.884 5.003 0.013 +ATOM 236 CB GLU A 123 27.820 -13.135 3.165 0.016 +ATOM 237 CA ILE A 124 24.494 -9.807 5.710 0.020 +ATOM 238 CB ILE A 124 23.132 -9.405 4.645 0.004 +ATOM 239 CA GLN A 125 22.865 -11.771 8.559 0.022 +ATOM 240 CB GLN A 125 21.494 -13.684 8.246 0.017 +ATOM 241 CA LYS A 126 26.321 -12.833 9.670 0.017 +ATOM 242 CB LYS A 126 28.576 -13.859 9.574 0.005 +ATOM 243 CA MET A 127 26.982 -9.096 9.667 0.038 +ATOM 244 CB MET A 127 29.211 -9.397 9.605 0.005 +ATOM 245 CA VAL A 128 24.250 -8.635 12.359 0.016 +ATOM 246 CB VAL A 128 22.889 -8.464 12.097 0.010 +ATOM 247 CA ARG A 129 25.052 -11.991 13.951 0.003 +ATOM 248 CB ARG A 129 24.235 -14.483 12.511 0.001 +ATOM 249 CA ASP A 130 28.617 -11.096 14.775 0.026 +ATOM 250 CB ASP A 130 29.616 -12.070 13.806 0.003 +ATOM 251 CA ALA A 131 28.064 -7.349 15.224 0.026 +ATOM 252 CB ALA A 131 27.612 -6.917 14.832 0.019 +ATOM 253 CA GLU A 132 26.070 -7.930 18.478 0.047 +ATOM 254 CB GLU A 132 23.867 -8.883 18.119 0.011 +ATOM 255 CA ALA A 133 28.384 -10.820 19.455 0.010 +ATOM 256 CB ALA A 133 28.459 -11.467 19.082 0.004 +ATOM 257 CA ASN A 134 31.128 -8.268 19.656 0.047 +ATOM 258 CB ASN A 134 31.822 -9.288 18.612 0.004 +ATOM 259 CA ALA A 135 28.870 -5.333 20.531 0.012 +ATOM 260 CB ALA A 135 28.146 -5.356 20.799 0.026 +ATOM 261 CA GLU A 136 30.927 -4.484 23.679 0.029 +ATOM 262 CB GLU A 136 31.251 -6.238 25.303 0.023 +ATOM 263 CA ALA A 137 34.166 -5.332 21.901 0.004 +ATOM 264 CB ALA A 137 34.383 -6.002 21.562 0.018 +ATOM 265 CA ASP A 138 33.229 -2.623 19.470 0.010 +ATOM 266 CB ASP A 138 32.657 -3.538 18.102 0.006 +ATOM 267 CA ARG A 139 32.440 -0.455 22.445 0.005 +ATOM 268 CB ARG A 139 30.535 0.655 24.476 0.001 +ATOM 269 CA LYS A 140 35.976 -0.944 23.761 0.008 +ATOM 270 CB LYS A 140 36.254 -2.230 25.975 0.003 +ATOM 271 CA PHE A 141 37.645 -0.945 20.309 0.028 +ATOM 272 CB PHE A 141 38.057 -0.244 18.114 0.002 +ATOM 273 CA GLU A 142 36.232 2.603 19.690 0.029 +ATOM 274 CB GLU A 142 33.896 3.116 20.014 0.020 +ATOM 275 CA GLU A 143 36.763 3.477 23.307 0.002 +ATOM 276 CB GLU A 143 36.257 2.921 25.395 0.001 +ATOM 277 CA LEU A 144 40.500 3.336 22.645 0.000 +ATOM 278 CB LEU A 144 41.851 1.967 22.258 0.005 +ATOM 279 CA VAL A 145 40.056 5.091 19.277 0.008 +ATOM 280 CB VAL A 145 39.887 4.636 17.923 0.003 +ATOM 281 CA GLN A 146 38.567 8.222 20.835 0.005 +ATOM 282 CB GLN A 146 36.827 9.270 21.768 0.005 +ATOM 283 CA THR A 147 40.836 8.131 23.868 0.006 +ATOM 284 CB THR A 147 41.571 7.263 24.648 0.005 +ATOM 285 CA ARG A 148 44.098 8.220 21.880 0.006 +ATOM 286 CB ARG A 148 44.440 6.378 19.358 0.004 +ATOM 287 CA ASN A 149 42.532 10.219 19.032 0.006 +ATOM 288 CB ASN A 149 41.863 9.680 17.553 0.008 +ATOM 289 CA GLN A 150 42.240 12.951 21.655 0.004 +ATOM 290 CB GLN A 150 40.501 12.512 22.905 0.002 +ATOM 291 CA GLY A 151 45.947 12.498 22.487 0.003 +ATOM 292 CA ASP A 152 47.013 12.879 18.848 0.001 +ATOM 293 CB ASP A 152 47.137 12.441 17.208 0.001 +ATOM 294 CA HIS A 153 45.261 16.205 19.029 0.005 +ATOM 295 CB HIS A 153 44.004 17.855 19.486 0.001 +ATOM 296 CA LEU A 154 47.076 16.844 22.298 0.001 +ATOM 297 CB LEU A 154 46.865 16.516 24.176 0.005 +ATOM 298 CA LEU A 155 50.335 15.745 20.696 0.001 +ATOM 299 CB LEU A 155 51.647 14.369 20.248 0.005 +ATOM 300 CA HIS A 156 49.729 17.809 17.559 0.003 +ATOM 301 CB HIS A 156 49.370 18.058 15.502 0.001 +ATOM 302 CA SER A 157 48.436 20.829 19.431 0.004 +ATOM 303 CB SER A 157 47.327 20.885 19.721 0.008 +ATOM 304 CA THR A 158 51.228 20.850 22.016 0.006 +ATOM 305 CB THR A 158 51.613 21.066 23.375 0.014 +ATOM 306 CA ARG A 159 54.005 19.816 19.629 0.050 +ATOM 307 CB ARG A 159 55.110 17.158 19.103 0.005 +ATOM 308 CA LYS A 160 53.888 23.217 17.868 0.056 +ATOM 309 CB LYS A 160 51.298 23.899 17.136 0.044 +ATOM 310 CA GLN A 161 52.169 25.063 20.660 0.005 +ATOM 311 CB GLN A 161 50.129 24.906 21.641 0.004 +ATOM 312 CA VAL A 162 55.344 24.951 22.670 0.027 +ATOM 313 CB VAL A 162 56.216 23.827 22.777 0.012 +ATOM 314 CA GLU A 163 57.401 25.823 19.542 0.026 +ATOM 315 CB GLU A 163 57.187 25.747 17.165 0.035 +ATOM 316 CA GLU A 164 55.448 29.080 19.111 0.015 +ATOM 317 CB GLU A 164 53.224 29.555 18.608 0.013 +ATOM 318 CA ALA A 165 56.014 29.845 22.804 0.005 +ATOM 319 CB ALA A 165 55.808 29.414 23.390 0.006 +ATOM 320 CA GLY A 166 59.698 29.717 21.864 0.008 +ATOM 321 CA ASP A 167 61.581 31.906 24.323 0.002 +ATOM 322 CB ASP A 167 62.993 32.457 23.520 0.005 +ATOM 323 CA LYS A 168 58.284 32.611 26.036 0.002 +ATOM 324 CB LYS A 168 56.459 33.862 24.821 0.006 +ATOM 325 CA LEU A 169 58.376 29.159 27.641 0.001 +ATOM 326 CB LEU A 169 57.764 27.345 27.164 0.003 +ATOM 327 CA PRO A 170 60.437 28.326 30.720 0.001 +ATOM 328 CB PRO A 170 59.433 28.928 31.349 0.007 +ATOM 329 CA ALA A 171 63.276 25.854 30.209 0.007 +ATOM 330 CB ALA A 171 63.968 26.037 30.268 0.002 +ATOM 331 CA ASP A 172 62.156 23.837 33.233 0.009 +ATOM 332 CB ASP A 172 62.782 24.375 34.718 0.011 +ATOM 333 CA ASP A 173 58.669 23.739 31.682 0.000 +ATOM 334 CB ASP A 173 57.846 25.072 32.407 0.001 +ATOM 335 CA LYS A 174 60.004 22.996 28.219 0.002 +ATOM 336 CB LYS A 174 61.058 23.361 25.940 0.002 +ATOM 337 CA THR A 175 61.976 19.983 29.466 0.006 +ATOM 338 CB THR A 175 63.170 20.033 30.149 0.000 +ATOM 339 CA ALA A 176 59.043 18.348 31.254 0.007 +ATOM 340 CB ALA A 176 58.679 18.601 31.894 0.003 +ATOM 341 CA ILE A 177 56.775 18.823 28.247 0.008 +ATOM 342 CB ILE A 177 56.164 20.324 29.062 0.001 +ATOM 343 CA GLU A 178 59.369 17.496 25.807 0.003 +ATOM 344 CB GLU A 178 60.286 18.949 24.360 0.001 +ATOM 345 CA SER A 179 59.611 14.331 27.872 0.000 +ATOM 346 CB SER A 179 60.330 14.436 28.754 0.015 +ATOM 347 CA ALA A 180 55.829 14.126 28.255 0.001 +ATOM 348 CB ALA A 180 55.428 14.589 28.641 0.001 +ATOM 349 CA LEU A 181 55.443 14.596 24.510 0.001 +ATOM 350 CB LEU A 181 54.988 16.342 23.767 0.001 +ATOM 351 CA THR A 182 57.866 11.782 23.830 0.000 +ATOM 352 CB THR A 182 59.267 11.771 23.833 0.003 +ATOM 353 CA ALA A 183 56.082 9.464 26.218 0.001 +ATOM 354 CB ALA A 183 55.988 9.604 26.939 0.007 +ATOM 355 CA LEU A 184 52.761 10.340 24.610 0.000 +ATOM 356 CB LEU A 184 51.199 11.468 24.489 0.003 +ATOM 357 CA GLU A 185 54.141 9.626 21.141 0.002 +ATOM 358 CB GLU A 185 55.377 10.314 19.418 0.002 +ATOM 359 CA THR A 186 55.299 6.246 22.402 0.002 +ATOM 360 CB THR A 186 56.467 5.887 23.091 0.002 +ATOM 361 CA ALA A 187 51.965 5.713 24.142 0.003 +ATOM 362 CB ALA A 187 51.719 6.136 24.703 0.013 +ATOM 363 CA LEU A 188 50.148 6.530 20.929 0.001 +ATOM 364 CB LEU A 188 49.480 8.360 20.742 0.011 +ATOM 365 CA LYS A 189 52.072 3.746 19.180 0.000 +ATOM 366 CB LYS A 189 54.188 4.652 18.087 0.001 +ATOM 367 CA GLY A 190 50.436 0.978 21.180 0.003 +ATOM 368 CA GLU A 191 47.072 -0.376 22.386 0.001 +ATOM 369 CB GLU A 191 46.528 -1.286 20.354 0.001 +ATOM 370 CA ASP A 192 46.778 0.444 26.093 0.001 +ATOM 371 CB ASP A 192 47.498 0.286 27.613 0.004 +ATOM 372 CA LYS A 193 44.146 3.153 26.603 0.002 +ATOM 373 CB LYS A 193 41.744 3.519 27.142 0.003 +ATOM 374 CA ALA A 194 45.202 3.610 30.210 0.001 +ATOM 375 CB ALA A 194 45.172 3.101 30.746 0.002 +ATOM 376 CA ALA A 195 48.816 4.184 29.151 0.000 +ATOM 377 CB ALA A 195 49.238 3.676 28.801 0.003 +ATOM 378 CA ILE A 196 47.607 6.769 26.660 0.001 +ATOM 379 CB ILE A 196 47.082 6.059 25.095 0.002 +ATOM 380 CA GLU A 197 45.385 8.276 29.277 0.005 +ATOM 381 CB GLU A 197 43.398 7.361 29.631 0.002 +ATOM 382 CA ALA A 198 48.098 7.965 31.918 0.004 +ATOM 383 CB ALA A 198 48.565 7.405 32.013 0.007 +ATOM 384 CA LYS A 199 50.589 9.883 29.794 0.015 +ATOM 385 CB LYS A 199 52.415 8.416 28.716 0.003 +ATOM 386 CA MET A 200 47.929 12.332 28.607 0.001 +ATOM 387 CB MET A 200 46.330 11.904 27.219 0.001 +ATOM 388 CA GLN A 201 47.479 13.383 32.190 0.002 +ATOM 389 CB GLN A 201 46.916 12.226 34.025 0.002 +ATOM 390 CA GLU A 202 51.246 13.638 32.567 0.001 +ATOM 391 CB GLU A 202 53.333 12.888 32.319 0.004 +ATOM 392 CA LEU A 203 51.148 16.130 29.689 0.000 +ATOM 393 CB LEU A 203 51.105 15.916 27.777 0.002 +ATOM 394 CA ALA A 204 48.271 17.819 31.493 0.005 +ATOM 395 CB ALA A 204 47.619 17.525 31.607 0.001 +ATOM 396 CA GLN A 205 50.282 17.731 34.721 0.003 +ATOM 397 CB GLN A 205 49.605 16.022 35.963 0.000 +ATOM 398 CA VAL A 206 53.052 19.799 33.221 0.010 +ATOM 399 CB VAL A 206 53.903 18.707 32.905 0.008 +ATOM 400 CA SER A 207 51.684 22.110 30.517 0.004 +ATOM 401 CB SER A 207 51.576 21.365 29.647 0.006 +ATOM 402 CA GLN A 208 50.185 24.652 32.963 0.008 +ATOM 403 CB GLN A 208 49.320 24.949 34.999 0.003 +ATOM 404 CA LYS A 209 52.525 27.455 31.907 0.003 +ATOM 405 CB LYS A 209 53.934 29.583 31.991 0.002 +ATOM 406 CA LEU A 210 52.366 26.635 28.218 0.004 +ATOM 407 CB LEU A 210 52.316 25.884 26.445 0.008 +ATOM 408 CA MET A 211 48.572 26.812 28.342 0.005 +ATOM 409 CB MET A 211 47.986 24.756 27.898 0.003 +ATOM 410 CA GLU A 212 48.886 30.216 29.959 0.001 +ATOM 411 CB GLU A 212 50.153 31.522 31.199 0.005 +ATOM 412 CA ILE A 213 51.207 31.209 27.113 0.001 +ATOM 413 CB ILE A 213 52.919 31.273 27.468 0.000 +ATOM 414 CA ALA A 214 49.126 29.412 24.482 0.001 +ATOM 415 CB ALA A 214 49.001 28.677 24.429 0.006 +ATOM 416 CA GLN A 215 45.949 31.044 25.777 0.001 +ATOM 417 CB GLN A 215 44.557 32.083 27.175 0.004 +TER +ATOM 418 CA ASN B 1 35.871 16.959 12.755 0.004 +ATOM 419 CB ASN B 1 35.867 18.502 13.446 0.004 +ATOM 420 CA ARG B 2 36.681 13.368 11.805 0.003 +ATOM 421 CB ARG B 2 35.763 11.078 13.540 0.000 +ATOM 422 CA LEU B 3 40.035 12.813 10.103 0.001 +ATOM 423 CB LEU B 3 41.187 14.101 11.122 0.000 +ATOM 424 CA LEU B 4 40.380 9.829 7.730 0.006 +ATOM 425 CB LEU B 4 38.637 9.454 8.636 0.005 +ATOM 426 CA LEU B 5 43.868 8.919 6.518 0.003 +ATOM 427 CB LEU B 5 44.714 7.737 7.746 0.000 +ATOM 428 CA THR B 6 46.248 8.676 3.577 0.005 +ATOM 429 CB THR B 6 47.158 9.543 3.064 0.012 +ATOM 430 CA GLY B 7 47.158 5.528 1.630 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.30 ENERGY -3.19144E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.007 +ATOM 2 CB VAL A 1 2.627 0.709 -0.184 0.013 +ATOM 3 CA LEU A 2 3.651 -3.784 0.000 0.041 +ATOM 4 CB LEU A 2 2.952 -5.332 -0.924 0.003 +ATOM 5 CA LEU A 3 7.422 -3.750 0.600 0.041 +ATOM 6 CB LEU A 3 8.063 -4.612 -1.112 0.014 +ATOM 7 CA LEU A 4 10.122 -1.082 0.371 0.005 +ATOM 8 CB LEU A 4 9.772 -0.017 1.921 0.004 +ATOM 9 CA ASP A 5 13.603 -1.368 -1.191 0.007 +ATOM 10 CB ASP A 5 13.416 -0.960 -2.868 0.009 +ATOM 11 CA VAL A 6 16.002 -0.940 1.716 0.002 +ATOM 12 CB VAL A 6 15.203 -1.402 2.786 0.005 +ATOM 13 CA THR A 7 19.743 -1.047 2.508 0.003 +ATOM 14 CB THR A 7 20.494 0.084 2.836 0.005 +ATOM 15 CA PRO A 8 20.282 -4.140 4.668 0.001 +ATOM 16 CB PRO A 8 20.772 -4.648 3.554 0.002 +ATOM 17 CA LEU A 9 23.603 -3.042 6.123 0.002 +ATOM 18 CB LEU A 9 24.642 -4.674 6.415 0.000 +ATOM 19 CA SER A 10 25.318 0.268 6.924 0.004 +ATOM 20 CB SER A 10 25.325 0.406 8.078 0.002 +ATOM 21 CA LEU A 11 27.230 2.110 4.199 0.006 +ATOM 22 CB LEU A 11 26.354 1.537 2.565 0.006 +ATOM 23 CA GLY A 12 30.675 3.303 5.261 0.001 +ATOM 24 CA ILE A 13 34.044 5.093 5.393 0.007 +ATOM 25 CB ILE A 13 33.471 6.458 6.342 0.001 +ATOM 26 CA GLU A 14 37.301 4.566 7.254 0.025 +ATOM 27 CB GLU A 14 39.043 3.225 7.428 0.018 +ATOM 28 CA THR A 15 38.957 5.997 10.444 0.007 +ATOM 29 CB THR A 15 38.589 6.347 11.806 0.020 +ATOM 30 CA MET A 16 42.325 7.299 11.599 0.008 +ATOM 31 CB MET A 16 42.800 9.204 12.439 0.010 +ATOM 32 CA GLY A 17 42.964 4.246 13.760 0.001 +ATOM 33 CA GLY A 18 40.429 1.953 12.086 0.003 +ATOM 34 CA VAL A 19 36.735 2.738 12.646 0.009 +ATOM 35 CB VAL A 19 36.141 3.531 13.694 0.003 +ATOM 36 CA MET A 20 34.082 2.752 9.919 0.016 +ATOM 37 CB MET A 20 32.282 1.867 9.219 0.006 +ATOM 38 CA THR A 21 31.934 5.877 10.575 0.013 +ATOM 39 CB THR A 21 30.795 6.497 11.213 0.022 +ATOM 40 CA THR A 22 28.708 5.308 8.682 0.000 +ATOM 41 CB THR A 22 27.661 4.683 9.333 0.003 +ATOM 42 CA LEU A 23 27.208 7.648 6.083 0.004 +ATOM 43 CB LEU A 23 28.673 8.638 5.266 0.005 +ATOM 44 CA ILE A 24 24.318 5.277 5.369 0.005 +ATOM 45 CB ILE A 24 23.774 5.561 3.703 0.008 +ATOM 46 CA ALA A 25 22.371 3.565 8.176 0.005 +ATOM 47 CB ALA A 25 22.058 4.073 8.644 0.015 +ATOM 48 CA LYS A 26 20.687 0.189 8.716 0.001 +ATOM 49 CB LYS A 26 20.635 -1.859 10.194 0.003 +ATOM 50 CA ASN A 27 17.391 -0.471 6.936 0.001 +ATOM 51 CB ASN A 27 17.106 -1.692 8.023 0.003 +ATOM 52 CA THR A 28 17.500 2.931 5.216 0.010 +ATOM 53 CB THR A 28 18.445 3.927 5.423 0.004 +ATOM 54 CA THR A 29 15.103 3.188 2.268 0.001 +ATOM 55 CB THR A 29 13.767 3.520 2.512 0.005 +ATOM 56 CA ILE A 30 16.637 3.695 -1.179 0.002 +ATOM 57 CB ILE A 30 17.699 2.376 -1.739 0.004 +ATOM 58 CA PRO A 31 16.681 6.987 -3.101 0.003 +ATOM 59 CB PRO A 31 15.696 6.688 -3.991 0.004 +ATOM 60 CA THR A 32 19.229 8.327 -0.591 0.002 +ATOM 61 CB THR A 32 19.348 7.535 0.531 0.016 +ATOM 62 CA LYS A 33 21.818 11.141 -0.618 0.003 +ATOM 63 CB LYS A 33 22.611 12.822 -2.330 0.003 +ATOM 64 CA HIS A 34 23.746 11.372 2.630 0.002 +ATOM 65 CB HIS A 34 22.307 10.369 3.796 0.005 +ATOM 66 CA SER A 35 26.665 13.649 3.464 0.010 +ATOM 67 CB SER A 35 26.679 14.315 2.511 0.012 +ATOM 68 CA GLN A 36 29.671 14.068 5.782 0.015 +ATOM 69 CB GLN A 36 29.968 13.167 7.777 0.004 +ATOM 70 CA VAL A 37 32.510 16.554 6.549 0.005 +ATOM 71 CB VAL A 37 32.830 17.967 6.257 0.011 +ATOM 72 CA PHE A 38 35.814 14.753 7.376 0.009 +ATOM 73 CB PHE A 38 34.785 12.964 6.474 0.003 +ATOM 74 CA SER A 39 39.373 16.096 7.156 0.003 +ATOM 75 CB SER A 39 39.780 17.175 7.138 0.008 +ATOM 76 CA THR A 40 42.992 15.153 6.425 0.006 +ATOM 77 CB THR A 40 43.925 16.006 5.886 0.001 +ATOM 78 CA ALA A 41 44.857 13.737 9.442 0.058 +ATOM 79 CB ALA A 41 44.768 12.967 9.371 0.065 +ATOM 80 CA GLU A 42 48.241 15.474 9.065 0.038 +ATOM 81 CB GLU A 42 49.626 13.860 8.011 0.027 +ATOM 82 CA ASP A 43 50.418 18.467 8.105 0.001 +ATOM 83 CB ASP A 43 50.512 19.084 9.653 0.008 +ATOM 84 CA ASN A 44 50.664 18.544 4.308 0.005 +ATOM 85 CB ASN A 44 52.027 19.228 3.565 0.005 +ATOM 86 CA GLN A 45 48.603 15.394 3.794 0.006 +ATOM 87 CB GLN A 45 47.462 13.652 4.603 0.005 +ATOM 88 CA SER A 46 49.012 15.743 0.003 0.004 +ATOM 89 CB SER A 46 49.548 15.711 -1.024 0.001 +ATOM 90 CA ALA A 47 46.182 13.431 -1.126 0.002 +ATOM 91 CB ALA A 47 46.337 13.455 -1.869 0.011 +ATOM 92 CA VAL A 48 45.342 9.682 -1.140 0.003 +ATOM 93 CB VAL A 48 44.668 10.250 -0.049 0.011 +ATOM 94 CA SER A 49 42.522 7.735 0.607 0.004 +ATOM 95 CB SER A 49 43.085 6.840 1.086 0.010 +ATOM 96 CA ILE A 50 39.059 6.150 0.631 0.018 +ATOM 97 CB ILE A 50 37.991 7.493 0.098 0.001 +ATOM 98 CA HIS A 51 38.053 2.586 1.456 0.023 +ATOM 99 CB HIS A 51 38.506 0.996 2.670 0.006 +ATOM 100 CA VAL A 52 34.314 1.822 1.264 0.001 +ATOM 101 CB VAL A 52 33.244 2.455 0.466 0.013 +ATOM 102 CA LEU A 53 32.674 -0.568 3.770 0.006 +ATOM 103 CB LEU A 53 34.096 -1.068 4.986 0.006 +ATOM 104 CA GLN A 54 29.240 -2.229 3.855 0.012 +ATOM 105 CB GLN A 54 27.855 -3.742 2.996 0.009 +ATOM 106 CA GLY A 55 28.443 -2.609 7.580 0.002 +ATOM 107 CA GLU A 56 27.792 -3.194 11.310 0.002 +ATOM 108 CB GLU A 56 25.571 -2.847 11.179 0.002 +ATOM 109 CA ARG A 57 31.307 -3.452 12.775 0.006 +ATOM 110 CB ARG A 57 32.127 -6.063 14.020 0.000 +ATOM 111 CA LYS A 58 33.107 -0.429 14.222 0.008 +ATOM 112 CB LYS A 58 31.196 -0.193 15.947 0.001 +ATOM 113 CA ARG A 59 36.542 -1.974 13.499 0.002 +ATOM 114 CB ARG A 59 38.616 -3.506 15.017 0.001 +ATOM 115 CA ALA A 60 36.706 -1.224 9.793 0.003 +ATOM 116 CB ALA A 60 37.062 -0.680 9.479 0.002 +ATOM 117 CA ALA A 61 38.557 -4.436 9.164 0.004 +ATOM 118 CB ALA A 61 39.233 -4.329 9.448 0.007 +ATOM 119 CA ASP A 62 35.516 -6.334 10.386 0.002 +ATOM 120 CB ASP A 62 36.022 -6.502 12.000 0.000 +ATOM 121 CA ASN A 63 33.274 -4.842 7.707 0.004 +ATOM 122 CB ASN A 63 32.664 -3.598 8.614 0.004 +ATOM 123 CA LYS A 64 33.182 -5.812 4.029 0.006 +ATOM 124 CB LYS A 64 32.369 -6.946 1.885 0.002 +ATOM 125 CA SER A 65 35.319 -3.459 1.954 0.003 +ATOM 126 CB SER A 65 36.400 -3.550 1.607 0.004 +ATOM 127 CA LEU A 66 33.342 -2.639 -1.166 0.001 +ATOM 128 CB LEU A 66 31.480 -2.614 -0.553 0.002 +ATOM 129 CA GLY A 67 36.189 -0.738 -2.828 0.001 +ATOM 130 CA GLN A 68 38.997 1.873 -2.707 0.001 +ATOM 131 CB GLN A 68 40.749 1.870 -1.362 0.001 +ATOM 132 CA PHE A 69 39.337 5.549 -3.632 0.003 +ATOM 133 CB PHE A 69 37.692 6.918 -4.393 0.001 +ATOM 134 CA ASN A 70 41.887 8.336 -4.118 0.003 +ATOM 135 CB ASN A 70 43.269 7.470 -3.672 0.005 +ATOM 136 CA LEU A 71 41.321 12.081 -4.629 0.002 +ATOM 137 CB LEU A 71 40.391 13.649 -4.035 0.002 +ATOM 138 CA ASP A 72 44.608 13.931 -4.952 0.002 +ATOM 139 CB ASP A 72 45.464 13.432 -6.301 0.002 +ATOM 140 CA GLY A 73 46.093 17.410 -5.113 0.008 +ATOM 141 CA ILE A 74 45.340 19.021 -1.716 0.004 +ATOM 142 CB ILE A 74 46.150 18.601 -0.177 0.010 +ATOM 143 CA ASN A 75 46.945 22.397 -1.242 0.001 +ATOM 144 CB ASN A 75 46.277 23.073 -2.607 0.011 +ATOM 145 CA PRO A 76 49.324 22.369 1.746 0.007 +ATOM 146 CB PRO A 76 50.076 22.980 0.788 0.004 +ATOM 147 CA ALA A 77 47.338 23.002 4.926 0.008 +ATOM 148 CB ALA A 77 46.618 23.011 4.812 0.002 +ATOM 149 CA PRO A 78 47.588 22.134 8.609 0.033 +ATOM 150 CB PRO A 78 47.280 23.481 8.684 0.005 +ATOM 151 CA ARG A 79 45.794 19.116 10.097 0.002 +ATOM 152 CB ARG A 79 45.755 17.266 12.461 0.002 +ATOM 153 CA GLY A 80 41.998 19.087 10.188 0.003 +ATOM 154 CA MET A 81 41.546 22.151 7.963 0.006 +ATOM 155 CB MET A 81 42.498 23.977 8.598 0.002 +ATOM 156 CA PRO A 82 40.797 20.720 4.513 0.018 +ATOM 157 CB PRO A 82 42.125 20.516 4.450 0.002 +ATOM 158 CA GLN A 83 37.052 19.924 4.276 0.007 +ATOM 159 CB GLN A 83 36.351 22.020 4.017 0.001 +ATOM 160 CA ILE A 84 36.583 17.676 1.250 0.002 +ATOM 161 CB ILE A 84 37.893 16.475 1.051 0.002 +ATOM 162 CA GLU A 85 32.917 16.895 0.599 0.006 +ATOM 163 CB GLU A 85 30.902 17.686 0.205 0.008 +ATOM 164 CA VAL A 86 31.090 13.542 0.721 0.005 +ATOM 165 CB VAL A 86 31.623 12.321 0.257 0.003 +ATOM 166 CA THR A 87 27.875 12.022 -0.667 0.009 +ATOM 167 CB THR A 87 27.238 13.023 -1.497 0.014 +ATOM 168 CA PHE A 88 26.987 8.295 -0.404 0.012 +ATOM 169 CB PHE A 88 28.478 6.990 0.661 0.005 +ATOM 170 CA ASP A 89 24.292 8.282 -3.060 0.004 +ATOM 171 CB ASP A 89 23.640 9.254 -4.353 0.002 +ATOM 172 CA ILE A 90 22.078 5.274 -3.795 0.002 +ATOM 173 CB ILE A 90 22.227 4.047 -2.523 0.004 +ATOM 174 CA ASP A 91 19.829 5.649 -6.817 0.004 +ATOM 175 CB ASP A 91 20.607 5.130 -8.216 0.008 +ATOM 176 CA ALA A 92 16.599 3.878 -7.649 0.002 +ATOM 177 CB ALA A 92 16.091 4.179 -8.105 0.006 +ATOM 178 CA ASP A 93 18.403 1.132 -9.544 0.006 +ATOM 179 CB ASP A 93 18.489 1.623 -11.157 0.002 +ATOM 180 CA GLY A 94 20.266 0.147 -6.382 0.001 +ATOM 181 CA ILE A 95 23.448 2.009 -7.463 0.000 +ATOM 182 CB ILE A 95 23.783 1.773 -9.202 0.004 +ATOM 183 CA LEU A 96 25.961 3.253 -4.903 0.002 +ATOM 184 CB LEU A 96 26.893 3.208 -3.180 0.001 +ATOM 185 CA HIS A 97 27.761 6.332 -6.177 0.015 +ATOM 186 CB HIS A 97 26.600 6.571 -7.906 0.004 +ATOM 187 CA VAL A 98 30.596 7.873 -4.066 0.010 +ATOM 188 CB VAL A 98 31.392 7.347 -3.004 0.014 +ATOM 189 CA SER A 99 32.202 11.275 -4.491 0.011 +ATOM 190 CB SER A 99 31.687 12.031 -5.173 0.007 +ATOM 191 CA ALA A 100 35.023 13.709 -3.614 0.004 +ATOM 192 CB ALA A 100 35.588 13.891 -4.035 0.013 +ATOM 193 CA LYS A 101 35.334 17.490 -3.126 0.001 +ATOM 194 CB LYS A 101 33.332 18.393 -4.378 0.002 +ATOM 195 CA ASP A 102 36.124 21.152 -3.657 0.010 +ATOM 196 CB ASP A 102 36.836 22.665 -3.992 0.002 +ATOM 197 CA LYS A 103 35.690 23.637 -0.811 0.012 +ATOM 198 CB LYS A 103 33.844 22.246 0.340 0.002 +ATOM 199 CA ASN A 104 39.251 24.552 -1.905 0.002 +ATOM 200 CB ASN A 104 40.854 24.857 -1.816 0.009 +ATOM 201 CA SER A 105 40.495 23.162 -5.204 0.011 +ATOM 202 CB SER A 105 41.261 22.492 -5.835 0.020 +ATOM 203 CA GLY A 106 37.737 21.873 -7.511 0.002 +ATOM 204 CA LYS A 107 38.813 18.243 -7.448 0.011 +ATOM 205 CB LYS A 107 41.250 18.497 -8.082 0.007 +ATOM 206 CA GLU A 108 36.197 15.513 -7.899 0.011 +ATOM 207 CB GLU A 108 34.008 15.026 -7.722 0.002 +ATOM 208 CA GLN A 109 36.736 11.768 -7.519 0.014 +ATOM 209 CB GLN A 109 38.726 11.221 -8.473 0.002 +ATOM 210 CA LYS A 110 34.092 9.139 -8.308 0.001 +ATOM 211 CB LYS A 110 31.864 10.073 -8.932 0.006 +ATOM 212 CA ILE A 111 33.545 5.492 -7.367 0.001 +ATOM 213 CB ILE A 111 34.068 4.481 -6.008 0.007 +ATOM 214 CA THR A 112 30.428 3.699 -8.589 0.001 +ATOM 215 CB THR A 112 29.640 4.122 -9.653 0.000 +ATOM 216 CA ILE A 113 29.305 0.298 -7.201 0.005 +ATOM 217 CB ILE A 113 30.062 0.337 -5.612 0.007 +ATOM 218 CA LYS A 114 26.767 -2.169 -8.603 0.003 +ATOM 219 CB LYS A 114 27.918 -3.902 -10.028 0.003 +ATOM 220 CA ALA A 115 23.730 -3.004 -6.543 0.006 +ATOM 221 CB ALA A 115 23.119 -2.787 -6.919 0.008 +ATOM 222 CA SER A 116 24.704 -6.650 -6.536 0.002 +ATOM 223 CB SER A 116 25.105 -7.046 -7.552 0.002 +ATOM 224 CA SER A 117 28.014 -5.877 -4.856 0.003 +ATOM 225 CB SER A 117 28.731 -5.218 -5.475 0.001 +ATOM 226 CA GLY A 118 28.313 -6.169 -1.094 0.002 +ATOM 227 CA LEU A 119 27.545 -9.099 1.204 0.018 +ATOM 228 CB LEU A 119 28.302 -8.898 2.965 0.002 +ATOM 229 CA ASN A 120 25.147 -11.849 0.258 0.068 +ATOM 230 CB ASN A 120 25.489 -13.445 0.421 0.007 +ATOM 231 CA GLU A 121 22.127 -11.968 2.559 0.044 +ATOM 232 CB GLU A 121 20.180 -12.987 1.579 0.030 +ATOM 233 CA ASP A 122 23.529 -14.947 4.489 0.022 +ATOM 234 CB ASP A 122 22.934 -16.463 4.078 0.010 +ATOM 235 CA GLU A 123 26.655 -12.890 5.012 0.020 +ATOM 236 CB GLU A 123 27.831 -13.160 3.163 0.016 +ATOM 237 CA ILE A 124 24.487 -9.825 5.725 0.030 +ATOM 238 CB ILE A 124 23.129 -9.420 4.648 0.004 +ATOM 239 CA GLN A 125 22.848 -11.796 8.540 0.035 +ATOM 240 CB GLN A 125 21.505 -13.686 8.246 0.025 +ATOM 241 CA LYS A 126 26.311 -12.842 9.674 0.022 +ATOM 242 CB LYS A 126 28.582 -13.878 9.577 0.006 +ATOM 243 CA MET A 127 27.003 -9.098 9.683 0.056 +ATOM 244 CB MET A 127 29.211 -9.414 9.609 0.006 +ATOM 245 CA VAL A 128 24.276 -8.661 12.334 0.019 +ATOM 246 CB VAL A 128 22.896 -8.485 12.090 0.012 +ATOM 247 CA ARG A 129 25.047 -12.005 13.959 0.004 +ATOM 248 CB ARG A 129 24.236 -14.497 12.510 0.001 +ATOM 249 CA ASP A 130 28.620 -11.097 14.771 0.034 +ATOM 250 CB ASP A 130 29.620 -12.086 13.807 0.003 +ATOM 251 CA ALA A 131 28.048 -7.362 15.254 0.050 +ATOM 252 CB ALA A 131 27.616 -6.938 14.839 0.019 +ATOM 253 CA GLU A 132 26.056 -7.958 18.447 0.078 +ATOM 254 CB GLU A 132 23.882 -8.896 18.114 0.021 +ATOM 255 CA ALA A 133 28.370 -10.825 19.445 0.017 +ATOM 256 CB ALA A 133 28.464 -11.476 19.086 0.004 +ATOM 257 CA ASN A 134 31.133 -8.263 19.659 0.068 +ATOM 258 CB ASN A 134 31.831 -9.296 18.609 0.007 +ATOM 259 CA ALA A 135 28.883 -5.320 20.551 0.024 +ATOM 260 CB ALA A 135 28.164 -5.360 20.801 0.033 +ATOM 261 CA GLU A 136 30.919 -4.527 23.675 0.048 +ATOM 262 CB GLU A 136 31.252 -6.243 25.284 0.032 +ATOM 263 CA ALA A 137 34.162 -5.341 21.902 0.006 +ATOM 264 CB ALA A 137 34.381 -6.015 21.571 0.019 +ATOM 265 CA ASP A 138 33.228 -2.631 19.450 0.016 +ATOM 266 CB ASP A 138 32.662 -3.543 18.091 0.007 +ATOM 267 CA ARG A 139 32.451 -0.469 22.434 0.006 +ATOM 268 CB ARG A 139 30.538 0.650 24.469 0.001 +ATOM 269 CA LYS A 140 35.982 -0.952 23.756 0.013 +ATOM 270 CB LYS A 140 36.256 -2.241 25.967 0.004 +ATOM 271 CA PHE A 141 37.640 -0.934 20.305 0.048 +ATOM 272 CB PHE A 141 38.058 -0.249 18.107 0.004 +ATOM 273 CA GLU A 142 36.202 2.572 19.676 0.039 +ATOM 274 CB GLU A 142 33.908 3.095 20.004 0.034 +ATOM 275 CA GLU A 143 36.767 3.470 23.299 0.003 +ATOM 276 CB GLU A 143 36.257 2.914 25.391 0.002 +ATOM 277 CA LEU A 144 40.507 3.333 22.643 0.000 +ATOM 278 CB LEU A 144 41.847 1.960 22.256 0.005 +ATOM 279 CA VAL A 145 40.050 5.076 19.266 0.008 +ATOM 280 CB VAL A 145 39.884 4.628 17.915 0.003 +ATOM 281 CA GLN A 146 38.563 8.217 20.818 0.006 +ATOM 282 CB GLN A 146 36.823 9.261 21.762 0.005 +ATOM 283 CA THR A 147 40.846 8.132 23.858 0.013 +ATOM 284 CB THR A 147 41.579 7.252 24.638 0.006 +ATOM 285 CA ARG A 148 44.089 8.197 21.854 0.011 +ATOM 286 CB ARG A 148 44.436 6.370 19.353 0.006 +ATOM 287 CA ASN A 149 42.548 10.210 19.028 0.009 +ATOM 288 CB ASN A 149 41.871 9.665 17.547 0.009 +ATOM 289 CA GLN A 150 42.242 12.953 21.639 0.003 +ATOM 290 CB GLN A 150 40.503 12.507 22.893 0.001 +ATOM 291 CA GLY A 151 45.949 12.491 22.482 0.003 +ATOM 292 CA ASP A 152 47.020 12.866 18.839 0.001 +ATOM 293 CB ASP A 152 47.139 12.427 17.197 0.001 +ATOM 294 CA HIS A 153 45.252 16.196 19.016 0.005 +ATOM 295 CB HIS A 153 44.005 17.848 19.471 0.001 +ATOM 296 CA LEU A 154 47.074 16.837 22.284 0.001 +ATOM 297 CB LEU A 154 46.860 16.509 24.161 0.004 +ATOM 298 CA LEU A 155 50.341 15.730 20.688 0.002 +ATOM 299 CB LEU A 155 51.650 14.356 20.241 0.004 +ATOM 300 CA HIS A 156 49.732 17.803 17.547 0.004 +ATOM 301 CB HIS A 156 49.374 18.049 15.490 0.001 +ATOM 302 CA SER A 157 48.437 20.821 19.425 0.005 +ATOM 303 CB SER A 157 47.336 20.872 19.710 0.007 +ATOM 304 CA THR A 158 51.228 20.833 22.003 0.011 +ATOM 305 CB THR A 158 51.612 21.047 23.356 0.017 +ATOM 306 CA ARG A 159 54.005 19.833 19.609 0.087 +ATOM 307 CB ARG A 159 55.117 17.149 19.084 0.006 +ATOM 308 CA LYS A 160 53.851 23.192 17.829 0.095 +ATOM 309 CB LYS A 160 51.322 23.880 17.121 0.067 +ATOM 310 CA GLN A 161 52.157 25.056 20.658 0.009 +ATOM 311 CB GLN A 161 50.128 24.898 21.630 0.004 +ATOM 312 CA VAL A 162 55.376 24.944 22.637 0.040 +ATOM 313 CB VAL A 162 56.227 23.814 22.758 0.013 +ATOM 314 CA GLU A 163 57.386 25.819 19.509 0.042 +ATOM 315 CB GLU A 163 57.180 25.737 17.166 0.047 +ATOM 316 CA GLU A 164 55.434 29.057 19.095 0.019 +ATOM 317 CB GLU A 164 53.236 29.540 18.594 0.017 +ATOM 318 CA ALA A 165 56.018 29.839 22.766 0.005 +ATOM 319 CB ALA A 165 55.816 29.406 23.365 0.010 +ATOM 320 CA GLY A 166 59.709 29.713 21.858 0.009 +ATOM 321 CA ASP A 167 61.591 31.894 24.299 0.003 +ATOM 322 CB ASP A 167 62.999 32.445 23.498 0.004 +ATOM 323 CA LYS A 168 58.287 32.611 26.020 0.002 +ATOM 324 CB LYS A 168 56.459 33.860 24.806 0.006 +ATOM 325 CA LEU A 169 58.382 29.148 27.627 0.001 +ATOM 326 CB LEU A 169 57.766 27.341 27.153 0.003 +ATOM 327 CA PRO A 170 60.437 28.321 30.702 0.001 +ATOM 328 CB PRO A 170 59.441 28.925 31.327 0.005 +ATOM 329 CA ALA A 171 63.274 25.847 30.194 0.005 +ATOM 330 CB ALA A 171 63.972 26.032 30.255 0.003 +ATOM 331 CA ASP A 172 62.172 23.825 33.213 0.007 +ATOM 332 CB ASP A 172 62.793 24.373 34.707 0.009 +ATOM 333 CA ASP A 173 58.675 23.739 31.670 0.001 +ATOM 334 CB ASP A 173 57.847 25.068 32.389 0.000 +ATOM 335 CA LYS A 174 60.005 22.987 28.204 0.002 +ATOM 336 CB LYS A 174 61.061 23.350 25.925 0.002 +ATOM 337 CA THR A 175 61.979 19.981 29.443 0.005 +ATOM 338 CB THR A 175 63.173 20.028 30.134 0.000 +ATOM 339 CA ALA A 176 59.052 18.351 31.243 0.009 +ATOM 340 CB ALA A 176 58.686 18.597 31.883 0.003 +ATOM 341 CA ILE A 177 56.769 18.826 28.239 0.009 +ATOM 342 CB ILE A 177 56.164 20.317 29.048 0.001 +ATOM 343 CA GLU A 178 59.362 17.487 25.792 0.005 +ATOM 344 CB GLU A 178 60.289 18.944 24.344 0.001 +ATOM 345 CA SER A 179 59.610 14.328 27.866 0.000 +ATOM 346 CB SER A 179 60.339 14.425 28.751 0.014 +ATOM 347 CA ALA A 180 55.835 14.121 28.238 0.001 +ATOM 348 CB ALA A 180 55.428 14.583 28.629 0.000 +ATOM 349 CA LEU A 181 55.447 14.589 24.501 0.001 +ATOM 350 CB LEU A 181 54.991 16.337 23.754 0.001 +ATOM 351 CA THR A 182 57.871 11.775 23.820 0.000 +ATOM 352 CB THR A 182 59.267 11.768 23.825 0.002 +ATOM 353 CA ALA A 183 56.082 9.458 26.206 0.001 +ATOM 354 CB ALA A 183 55.999 9.600 26.930 0.007 +ATOM 355 CA LEU A 184 52.763 10.335 24.606 0.000 +ATOM 356 CB LEU A 184 51.200 11.459 24.483 0.002 +ATOM 357 CA GLU A 185 54.143 9.615 21.123 0.001 +ATOM 358 CB GLU A 185 55.380 10.301 19.406 0.002 +ATOM 359 CA THR A 186 55.298 6.240 22.395 0.003 +ATOM 360 CB THR A 186 56.468 5.877 23.087 0.002 +ATOM 361 CA ALA A 187 51.973 5.711 24.138 0.003 +ATOM 362 CB ALA A 187 51.728 6.129 24.704 0.012 +ATOM 363 CA LEU A 188 50.152 6.524 20.916 0.002 +ATOM 364 CB LEU A 188 49.485 8.356 20.724 0.010 +ATOM 365 CA LYS A 189 52.074 3.739 19.172 0.001 +ATOM 366 CB LYS A 189 54.191 4.641 18.082 0.001 +ATOM 367 CA GLY A 190 50.436 0.968 21.180 0.002 +ATOM 368 CA GLU A 191 47.079 -0.377 22.381 0.001 +ATOM 369 CB GLU A 191 46.532 -1.293 20.351 0.001 +ATOM 370 CA ASP A 192 46.781 0.431 26.087 0.003 +ATOM 371 CB ASP A 192 47.502 0.275 27.605 0.003 +ATOM 372 CA LYS A 193 44.155 3.156 26.594 0.005 +ATOM 373 CB LYS A 193 41.745 3.518 27.136 0.003 +ATOM 374 CA ALA A 194 45.206 3.603 30.206 0.001 +ATOM 375 CB ALA A 194 45.176 3.093 30.738 0.002 +ATOM 376 CA ALA A 195 48.812 4.177 29.142 0.001 +ATOM 377 CB ALA A 195 49.236 3.670 28.797 0.003 +ATOM 378 CA ILE A 196 47.612 6.764 26.649 0.001 +ATOM 379 CB ILE A 196 47.089 6.053 25.084 0.003 +ATOM 380 CA GLU A 197 45.387 8.273 29.273 0.007 +ATOM 381 CB GLU A 197 43.400 7.352 29.623 0.002 +ATOM 382 CA ALA A 198 48.106 7.972 31.900 0.005 +ATOM 383 CB ALA A 198 48.565 7.402 31.997 0.006 +ATOM 384 CA LYS A 199 50.589 9.861 29.782 0.017 +ATOM 385 CB LYS A 199 52.414 8.407 28.704 0.003 +ATOM 386 CA MET A 200 47.928 12.322 28.585 0.001 +ATOM 387 CB MET A 200 46.332 11.898 27.205 0.001 +ATOM 388 CA GLN A 201 47.481 13.388 32.191 0.002 +ATOM 389 CB GLN A 201 46.917 12.227 34.015 0.002 +ATOM 390 CA GLU A 202 51.246 13.633 32.548 0.001 +ATOM 391 CB GLU A 202 53.339 12.880 32.305 0.004 +ATOM 392 CA LEU A 203 51.146 16.124 29.683 0.000 +ATOM 393 CB LEU A 203 51.108 15.910 27.769 0.002 +ATOM 394 CA ALA A 204 48.277 17.813 31.472 0.005 +ATOM 395 CB ALA A 204 47.623 17.523 31.593 0.001 +ATOM 396 CA GLN A 205 50.283 17.727 34.702 0.004 +ATOM 397 CB GLN A 205 49.607 16.018 35.950 0.001 +ATOM 398 CA VAL A 206 53.054 19.795 33.201 0.006 +ATOM 399 CB VAL A 206 53.898 18.703 32.886 0.009 +ATOM 400 CA SER A 207 51.690 22.090 30.502 0.004 +ATOM 401 CB SER A 207 51.577 21.356 29.639 0.006 +ATOM 402 CA GLN A 208 50.185 24.651 32.942 0.007 +ATOM 403 CB GLN A 208 49.319 24.951 34.981 0.003 +ATOM 404 CA LYS A 209 52.523 27.457 31.881 0.003 +ATOM 405 CB LYS A 209 53.932 29.582 31.973 0.002 +ATOM 406 CA LEU A 210 52.371 26.633 28.207 0.004 +ATOM 407 CB LEU A 210 52.322 25.884 26.433 0.006 +ATOM 408 CA MET A 211 48.570 26.799 28.331 0.005 +ATOM 409 CB MET A 211 47.984 24.753 27.883 0.002 +ATOM 410 CA GLU A 212 48.883 30.209 29.939 0.002 +ATOM 411 CB GLU A 212 50.161 31.521 31.184 0.007 +ATOM 412 CA ILE A 213 51.207 31.206 27.094 0.002 +ATOM 413 CB ILE A 213 52.920 31.267 27.451 0.001 +ATOM 414 CA ALA A 214 49.127 29.399 24.470 0.001 +ATOM 415 CB ALA A 214 48.998 28.664 24.413 0.007 +ATOM 416 CA GLN A 215 45.945 31.043 25.750 0.001 +ATOM 417 CB GLN A 215 44.553 32.079 27.155 0.004 +TER +ATOM 418 CA ASN B 1 35.865 16.954 12.742 0.004 +ATOM 419 CB ASN B 1 35.864 18.493 13.432 0.004 +ATOM 420 CA ARG B 2 36.690 13.359 11.796 0.004 +ATOM 421 CB ARG B 2 35.765 11.066 13.531 0.000 +ATOM 422 CA LEU B 3 40.041 12.799 10.090 0.001 +ATOM 423 CB LEU B 3 41.189 14.085 11.109 0.001 +ATOM 424 CA LEU B 4 40.378 9.811 7.723 0.010 +ATOM 425 CB LEU B 4 38.645 9.440 8.621 0.007 +ATOM 426 CA LEU B 5 43.857 8.909 6.512 0.003 +ATOM 427 CB LEU B 5 44.716 7.721 7.738 0.000 +ATOM 428 CA THR B 6 46.251 8.652 3.565 0.005 +ATOM 429 CB THR B 6 47.166 9.533 3.048 0.014 +ATOM 430 CA GLY B 7 47.164 5.507 1.622 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.40 ENERGY -3.63109E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.008 +ATOM 2 CB VAL A 1 2.625 0.701 -0.182 0.014 +ATOM 3 CA LEU A 2 3.663 -3.808 0.000 0.046 +ATOM 4 CB LEU A 2 2.952 -5.353 -0.929 0.002 +ATOM 5 CA LEU A 3 7.429 -3.782 0.552 0.055 +ATOM 6 CB LEU A 3 8.061 -4.622 -1.110 0.016 +ATOM 7 CA LEU A 4 10.126 -1.105 0.367 0.004 +ATOM 8 CB LEU A 4 9.777 -0.031 1.921 0.006 +ATOM 9 CA ASP A 5 13.600 -1.392 -1.198 0.006 +ATOM 10 CB ASP A 5 13.411 -0.970 -2.872 0.009 +ATOM 11 CA VAL A 6 16.008 -0.966 1.719 0.001 +ATOM 12 CB VAL A 6 15.205 -1.427 2.785 0.005 +ATOM 13 CA THR A 7 19.740 -1.060 2.502 0.004 +ATOM 14 CB THR A 7 20.493 0.065 2.837 0.004 +ATOM 15 CA PRO A 8 20.286 -4.156 4.659 0.002 +ATOM 16 CB PRO A 8 20.777 -4.670 3.543 0.003 +ATOM 17 CA LEU A 9 23.609 -3.063 6.114 0.002 +ATOM 18 CB LEU A 9 24.646 -4.696 6.406 0.000 +ATOM 19 CA SER A 10 25.326 0.249 6.925 0.005 +ATOM 20 CB SER A 10 25.331 0.386 8.073 0.001 +ATOM 21 CA LEU A 11 27.215 2.083 4.196 0.005 +ATOM 22 CB LEU A 11 26.351 1.516 2.565 0.005 +ATOM 23 CA GLY A 12 30.684 3.280 5.262 0.000 +ATOM 24 CA ILE A 13 34.045 5.073 5.390 0.010 +ATOM 25 CB ILE A 13 33.471 6.437 6.344 0.002 +ATOM 26 CA GLU A 14 37.303 4.556 7.268 0.027 +ATOM 27 CB GLU A 14 39.055 3.194 7.432 0.023 +ATOM 28 CA THR A 15 38.963 5.972 10.458 0.008 +ATOM 29 CB THR A 15 38.600 6.321 11.794 0.025 +ATOM 30 CA MET A 16 42.313 7.263 11.590 0.005 +ATOM 31 CB MET A 16 42.798 9.187 12.438 0.009 +ATOM 32 CA GLY A 17 42.968 4.232 13.759 0.001 +ATOM 33 CA GLY A 18 40.429 1.921 12.082 0.002 +ATOM 34 CA VAL A 19 36.745 2.710 12.642 0.012 +ATOM 35 CB VAL A 19 36.149 3.501 13.693 0.004 +ATOM 36 CA MET A 20 34.091 2.746 9.917 0.015 +ATOM 37 CB MET A 20 32.279 1.847 9.220 0.008 +ATOM 38 CA THR A 21 31.924 5.852 10.589 0.011 +ATOM 39 CB THR A 21 30.812 6.465 11.214 0.029 +ATOM 40 CA THR A 22 28.705 5.283 8.677 0.001 +ATOM 41 CB THR A 22 27.660 4.658 9.327 0.004 +ATOM 42 CA LEU A 23 27.214 7.627 6.086 0.004 +ATOM 43 CB LEU A 23 28.676 8.613 5.273 0.005 +ATOM 44 CA ILE A 24 24.327 5.247 5.365 0.004 +ATOM 45 CB ILE A 24 23.781 5.533 3.701 0.008 +ATOM 46 CA ALA A 25 22.377 3.554 8.168 0.006 +ATOM 47 CB ALA A 25 22.070 4.058 8.645 0.012 +ATOM 48 CA LYS A 26 20.688 0.165 8.708 0.000 +ATOM 49 CB LYS A 26 20.637 -1.886 10.194 0.003 +ATOM 50 CA ASN A 27 17.396 -0.496 6.935 0.001 +ATOM 51 CB ASN A 27 17.108 -1.719 8.015 0.002 +ATOM 52 CA THR A 28 17.497 2.912 5.214 0.007 +ATOM 53 CB THR A 28 18.443 3.903 5.423 0.004 +ATOM 54 CA THR A 29 15.109 3.181 2.254 0.002 +ATOM 55 CB THR A 29 13.771 3.508 2.510 0.005 +ATOM 56 CA ILE A 30 16.639 3.671 -1.175 0.001 +ATOM 57 CB ILE A 30 17.705 2.356 -1.739 0.002 +ATOM 58 CA PRO A 31 16.687 6.985 -3.108 0.003 +ATOM 59 CB PRO A 31 15.700 6.678 -3.992 0.003 +ATOM 60 CA THR A 32 19.225 8.305 -0.588 0.002 +ATOM 61 CB THR A 32 19.343 7.525 0.527 0.013 +ATOM 62 CA LYS A 33 21.820 11.127 -0.616 0.001 +ATOM 63 CB LYS A 33 22.617 12.809 -2.327 0.002 +ATOM 64 CA HIS A 34 23.756 11.349 2.627 0.002 +ATOM 65 CB HIS A 34 22.308 10.344 3.794 0.005 +ATOM 66 CA SER A 35 26.666 13.628 3.469 0.014 +ATOM 67 CB SER A 35 26.677 14.296 2.525 0.012 +ATOM 68 CA GLN A 36 29.676 14.068 5.778 0.018 +ATOM 69 CB GLN A 36 29.973 13.150 7.782 0.003 +ATOM 70 CA VAL A 37 32.519 16.533 6.552 0.007 +ATOM 71 CB VAL A 37 32.830 17.934 6.263 0.016 +ATOM 72 CA PHE A 38 35.818 14.743 7.378 0.011 +ATOM 73 CB PHE A 38 34.785 12.940 6.474 0.004 +ATOM 74 CA SER A 39 39.375 16.078 7.154 0.003 +ATOM 75 CB SER A 39 39.777 17.148 7.140 0.007 +ATOM 76 CA THR A 40 42.985 15.131 6.434 0.005 +ATOM 77 CB THR A 40 43.926 15.985 5.889 0.001 +ATOM 78 CA ALA A 41 44.873 13.729 9.446 0.073 +ATOM 79 CB ALA A 41 44.772 12.969 9.383 0.080 +ATOM 80 CA GLU A 42 48.275 15.422 9.049 0.054 +ATOM 81 CB GLU A 42 49.622 13.851 8.022 0.032 +ATOM 82 CA ASP A 43 50.416 18.444 8.119 0.001 +ATOM 83 CB ASP A 43 50.512 19.065 9.667 0.009 +ATOM 84 CA ASN A 44 50.675 18.525 4.313 0.006 +ATOM 85 CB ASN A 44 52.033 19.204 3.578 0.006 +ATOM 86 CA GLN A 45 48.600 15.381 3.788 0.006 +ATOM 87 CB GLN A 45 47.462 13.627 4.610 0.003 +ATOM 88 CA SER A 46 49.023 15.719 0.004 0.006 +ATOM 89 CB SER A 46 49.553 15.691 -1.017 0.001 +ATOM 90 CA ALA A 47 46.184 13.408 -1.119 0.001 +ATOM 91 CB ALA A 47 46.334 13.438 -1.856 0.011 +ATOM 92 CA VAL A 48 45.340 9.673 -1.147 0.003 +ATOM 93 CB VAL A 48 44.666 10.235 -0.038 0.013 +ATOM 94 CA SER A 49 42.535 7.718 0.611 0.008 +ATOM 95 CB SER A 49 43.097 6.821 1.089 0.010 +ATOM 96 CA ILE A 50 39.062 6.142 0.626 0.025 +ATOM 97 CB ILE A 50 37.992 7.477 0.095 0.001 +ATOM 98 CA HIS A 51 38.042 2.577 1.443 0.031 +ATOM 99 CB HIS A 51 38.510 0.970 2.670 0.008 +ATOM 100 CA VAL A 52 34.300 1.805 1.270 0.003 +ATOM 101 CB VAL A 52 33.247 2.435 0.475 0.015 +ATOM 102 CA LEU A 53 32.687 -0.586 3.755 0.006 +ATOM 103 CB LEU A 53 34.102 -1.089 4.974 0.006 +ATOM 104 CA GLN A 54 29.248 -2.252 3.860 0.013 +ATOM 105 CB GLN A 54 27.855 -3.771 2.991 0.009 +ATOM 106 CA GLY A 55 28.440 -2.638 7.584 0.002 +ATOM 107 CA GLU A 56 27.796 -3.220 11.293 0.003 +ATOM 108 CB GLU A 56 25.572 -2.872 11.170 0.002 +ATOM 109 CA ARG A 57 31.305 -3.471 12.771 0.006 +ATOM 110 CB ARG A 57 32.130 -6.089 14.013 0.000 +ATOM 111 CA LYS A 58 33.102 -0.458 14.222 0.010 +ATOM 112 CB LYS A 58 31.201 -0.222 15.941 0.001 +ATOM 113 CA ARG A 59 36.534 -1.995 13.494 0.005 +ATOM 114 CB ARG A 59 38.619 -3.530 15.009 0.001 +ATOM 115 CA ALA A 60 36.708 -1.248 9.790 0.003 +ATOM 116 CB ALA A 60 37.064 -0.700 9.477 0.003 +ATOM 117 CA ALA A 61 38.559 -4.470 9.152 0.005 +ATOM 118 CB ALA A 61 39.228 -4.354 9.440 0.006 +ATOM 119 CA ASP A 62 35.520 -6.357 10.374 0.002 +ATOM 120 CB ASP A 62 36.025 -6.528 11.991 0.000 +ATOM 121 CA ASN A 63 33.281 -4.867 7.696 0.004 +ATOM 122 CB ASN A 63 32.669 -3.618 8.602 0.004 +ATOM 123 CA LYS A 64 33.190 -5.839 4.025 0.007 +ATOM 124 CB LYS A 64 32.369 -6.964 1.880 0.002 +ATOM 125 CA SER A 65 35.330 -3.477 1.951 0.002 +ATOM 126 CB SER A 65 36.405 -3.572 1.605 0.004 +ATOM 127 CA LEU A 66 33.346 -2.657 -1.169 0.002 +ATOM 128 CB LEU A 66 31.484 -2.629 -0.556 0.002 +ATOM 129 CA GLY A 67 36.196 -0.750 -2.830 0.001 +ATOM 130 CA GLN A 68 39.001 1.853 -2.712 0.000 +ATOM 131 CB GLN A 68 40.753 1.850 -1.365 0.001 +ATOM 132 CA PHE A 69 39.343 5.539 -3.633 0.003 +ATOM 133 CB PHE A 69 37.693 6.905 -4.393 0.001 +ATOM 134 CA ASN A 70 41.887 8.310 -4.107 0.004 +ATOM 135 CB ASN A 70 43.274 7.451 -3.667 0.003 +ATOM 136 CA LEU A 71 41.323 12.065 -4.631 0.002 +ATOM 137 CB LEU A 71 40.395 13.634 -4.034 0.001 +ATOM 138 CA ASP A 72 44.608 13.921 -4.935 0.005 +ATOM 139 CB ASP A 72 45.465 13.414 -6.296 0.002 +ATOM 140 CA GLY A 73 46.095 17.400 -5.114 0.005 +ATOM 141 CA ILE A 74 45.352 19.008 -1.690 0.005 +ATOM 142 CB ILE A 74 46.157 18.591 -0.170 0.007 +ATOM 143 CA ASN A 75 46.950 22.381 -1.243 0.001 +ATOM 144 CB ASN A 75 46.278 23.053 -2.607 0.008 +ATOM 145 CA PRO A 76 49.324 22.352 1.763 0.004 +ATOM 146 CB PRO A 76 50.075 22.960 0.802 0.005 +ATOM 147 CA ALA A 77 47.334 22.974 4.938 0.008 +ATOM 148 CB ALA A 77 46.624 22.988 4.820 0.002 +ATOM 149 CA PRO A 78 47.582 22.128 8.613 0.034 +ATOM 150 CB PRO A 78 47.278 23.460 8.691 0.003 +ATOM 151 CA ARG A 79 45.791 19.106 10.096 0.003 +ATOM 152 CB ARG A 79 45.756 17.244 12.467 0.001 +ATOM 153 CA GLY A 80 42.009 19.058 10.201 0.002 +ATOM 154 CA MET A 81 41.544 22.125 7.961 0.004 +ATOM 155 CB MET A 81 42.501 23.954 8.604 0.002 +ATOM 156 CA PRO A 82 40.815 20.694 4.527 0.016 +ATOM 157 CB PRO A 82 42.129 20.497 4.461 0.001 +ATOM 158 CA GLN A 83 37.056 19.891 4.290 0.006 +ATOM 159 CB GLN A 83 36.352 22.002 4.029 0.001 +ATOM 160 CA ILE A 84 36.580 17.661 1.262 0.003 +ATOM 161 CB ILE A 84 37.893 16.460 1.056 0.002 +ATOM 162 CA GLU A 85 32.918 16.873 0.605 0.004 +ATOM 163 CB GLU A 85 30.896 17.670 0.209 0.010 +ATOM 164 CA VAL A 86 31.085 13.518 0.720 0.006 +ATOM 165 CB VAL A 86 31.628 12.299 0.263 0.003 +ATOM 166 CA THR A 87 27.875 12.010 -0.671 0.013 +ATOM 167 CB THR A 87 27.245 12.994 -1.494 0.019 +ATOM 168 CA PHE A 88 26.989 8.289 -0.408 0.018 +ATOM 169 CB PHE A 88 28.488 6.969 0.660 0.005 +ATOM 170 CA ASP A 89 24.278 8.263 -3.068 0.005 +ATOM 171 CB ASP A 89 23.640 9.240 -4.349 0.001 +ATOM 172 CA ILE A 90 22.088 5.260 -3.796 0.003 +ATOM 173 CB ILE A 90 22.229 4.033 -2.530 0.003 +ATOM 174 CA ASP A 91 19.833 5.640 -6.817 0.005 +ATOM 175 CB ASP A 91 20.615 5.111 -8.222 0.009 +ATOM 176 CA ALA A 92 16.599 3.872 -7.648 0.003 +ATOM 177 CB ALA A 92 16.092 4.172 -8.107 0.004 +ATOM 178 CA ASP A 93 18.400 1.114 -9.546 0.004 +ATOM 179 CB ASP A 93 18.493 1.616 -11.160 0.002 +ATOM 180 CA GLY A 94 20.272 0.126 -6.385 0.001 +ATOM 181 CA ILE A 95 23.448 1.996 -7.470 0.001 +ATOM 182 CB ILE A 95 23.782 1.756 -9.203 0.005 +ATOM 183 CA LEU A 96 25.965 3.235 -4.900 0.005 +ATOM 184 CB LEU A 96 26.897 3.193 -3.184 0.001 +ATOM 185 CA HIS A 97 27.766 6.319 -6.171 0.014 +ATOM 186 CB HIS A 97 26.604 6.564 -7.907 0.005 +ATOM 187 CA VAL A 98 30.615 7.858 -4.057 0.006 +ATOM 188 CB VAL A 98 31.403 7.330 -3.012 0.013 +ATOM 189 CA SER A 99 32.204 11.258 -4.488 0.005 +ATOM 190 CB SER A 99 31.686 12.010 -5.172 0.004 +ATOM 191 CA ALA A 100 35.015 13.682 -3.610 0.007 +ATOM 192 CB ALA A 100 35.592 13.865 -4.036 0.013 +ATOM 193 CA LYS A 101 35.339 17.475 -3.120 0.002 +ATOM 194 CB LYS A 101 33.334 18.373 -4.371 0.003 +ATOM 195 CA ASP A 102 36.124 21.132 -3.655 0.008 +ATOM 196 CB ASP A 102 36.840 22.646 -3.984 0.001 +ATOM 197 CA LYS A 103 35.684 23.608 -0.793 0.014 +ATOM 198 CB LYS A 103 33.848 22.226 0.352 0.002 +ATOM 199 CA ASN A 104 39.245 24.533 -1.907 0.005 +ATOM 200 CB ASN A 104 40.866 24.843 -1.804 0.009 +ATOM 201 CA SER A 105 40.496 23.144 -5.181 0.007 +ATOM 202 CB SER A 105 41.263 22.484 -5.812 0.021 +ATOM 203 CA GLY A 106 37.750 21.867 -7.499 0.002 +ATOM 204 CA LYS A 107 38.811 18.226 -7.450 0.011 +ATOM 205 CB LYS A 107 41.251 18.478 -8.081 0.007 +ATOM 206 CA GLU A 108 36.195 15.498 -7.902 0.014 +ATOM 207 CB GLU A 108 34.010 15.009 -7.717 0.002 +ATOM 208 CA GLN A 109 36.747 11.751 -7.529 0.016 +ATOM 209 CB GLN A 109 38.725 11.210 -8.470 0.002 +ATOM 210 CA LYS A 110 34.102 9.130 -8.313 0.002 +ATOM 211 CB LYS A 110 31.864 10.066 -8.936 0.007 +ATOM 212 CA ILE A 111 33.545 5.480 -7.365 0.003 +ATOM 213 CB ILE A 111 34.067 4.473 -6.011 0.007 +ATOM 214 CA THR A 112 30.428 3.678 -8.593 0.000 +ATOM 215 CB THR A 112 29.644 4.111 -9.654 0.000 +ATOM 216 CA ILE A 113 29.315 0.295 -7.201 0.006 +ATOM 217 CB ILE A 113 30.069 0.331 -5.617 0.009 +ATOM 218 CA LYS A 114 26.773 -2.184 -8.604 0.006 +ATOM 219 CB LYS A 114 27.927 -3.913 -10.033 0.004 +ATOM 220 CA ALA A 115 23.722 -3.007 -6.546 0.007 +ATOM 221 CB ALA A 115 23.122 -2.792 -6.924 0.007 +ATOM 222 CA SER A 116 24.703 -6.669 -6.545 0.002 +ATOM 223 CB SER A 116 25.104 -7.063 -7.561 0.003 +ATOM 224 CA SER A 117 28.023 -5.881 -4.869 0.003 +ATOM 225 CB SER A 117 28.731 -5.233 -5.483 0.001 +ATOM 226 CA GLY A 118 28.316 -6.195 -1.105 0.002 +ATOM 227 CA LEU A 119 27.555 -9.115 1.197 0.015 +ATOM 228 CB LEU A 119 28.307 -8.913 2.956 0.003 +ATOM 229 CA ASN A 120 25.128 -11.865 0.264 0.090 +ATOM 230 CB ASN A 120 25.490 -13.468 0.415 0.008 +ATOM 231 CA GLU A 121 22.105 -12.016 2.515 0.055 +ATOM 232 CB GLU A 121 20.201 -13.001 1.568 0.037 +ATOM 233 CA ASP A 122 23.524 -14.951 4.481 0.033 +ATOM 234 CB ASP A 122 22.934 -16.474 4.060 0.009 +ATOM 235 CA GLU A 123 26.666 -12.900 5.012 0.024 +ATOM 236 CB GLU A 123 27.844 -13.187 3.148 0.015 +ATOM 237 CA ILE A 124 24.482 -9.852 5.732 0.038 +ATOM 238 CB ILE A 124 23.128 -9.442 4.643 0.004 +ATOM 239 CA GLN A 125 22.830 -11.836 8.508 0.043 +ATOM 240 CB GLN A 125 21.517 -13.696 8.232 0.030 +ATOM 241 CA LYS A 126 26.299 -12.858 9.667 0.023 +ATOM 242 CB LYS A 126 28.589 -13.907 9.567 0.005 +ATOM 243 CA MET A 127 27.029 -9.114 9.692 0.066 +ATOM 244 CB MET A 127 29.210 -9.442 9.606 0.008 +ATOM 245 CA VAL A 128 24.305 -8.698 12.299 0.016 +ATOM 246 CB VAL A 128 22.904 -8.517 12.075 0.011 +ATOM 247 CA ARG A 129 25.041 -12.033 13.957 0.005 +ATOM 248 CB ARG A 129 24.237 -14.525 12.495 0.001 +ATOM 249 CA ASP A 130 28.626 -11.112 14.757 0.030 +ATOM 250 CB ASP A 130 29.626 -12.116 13.797 0.003 +ATOM 251 CA ALA A 131 28.033 -7.392 15.280 0.070 +ATOM 252 CB ALA A 131 27.619 -6.974 14.839 0.015 +ATOM 253 CA GLU A 132 26.036 -8.011 18.408 0.097 +ATOM 254 CB GLU A 132 23.900 -8.926 18.102 0.027 +ATOM 255 CA ALA A 133 28.355 -10.847 19.425 0.023 +ATOM 256 CB ALA A 133 28.471 -11.502 19.079 0.005 +ATOM 257 CA ASN A 134 31.140 -8.276 19.657 0.068 +ATOM 258 CB ASN A 134 31.843 -9.325 18.597 0.009 +ATOM 259 CA ALA A 135 28.897 -5.327 20.566 0.035 +ATOM 260 CB ALA A 135 28.184 -5.386 20.799 0.035 +ATOM 261 CA GLU A 136 30.913 -4.602 23.674 0.061 +ATOM 262 CB GLU A 136 31.252 -6.272 25.258 0.035 +ATOM 263 CA ALA A 137 34.161 -5.374 21.897 0.011 +ATOM 264 CB ALA A 137 34.377 -6.047 21.575 0.022 +ATOM 265 CA ASP A 138 33.230 -2.661 19.424 0.018 +ATOM 266 CB ASP A 138 32.668 -3.568 18.079 0.007 +ATOM 267 CA ARG A 139 32.464 -0.504 22.425 0.006 +ATOM 268 CB ARG A 139 30.542 0.620 24.464 0.001 +ATOM 269 CA LYS A 140 35.989 -0.986 23.751 0.015 +ATOM 270 CB LYS A 140 36.260 -2.280 25.956 0.005 +ATOM 271 CA PHE A 141 37.635 -0.939 20.301 0.065 +ATOM 272 CB PHE A 141 38.059 -0.271 18.103 0.005 +ATOM 273 CA GLU A 142 36.166 2.517 19.667 0.044 +ATOM 274 CB GLU A 142 33.925 3.050 19.999 0.044 +ATOM 275 CA GLU A 143 36.776 3.442 23.295 0.004 +ATOM 276 CB GLU A 143 36.259 2.882 25.392 0.002 +ATOM 277 CA LEU A 144 40.513 3.306 22.644 0.001 +ATOM 278 CB LEU A 144 41.844 1.931 22.257 0.006 +ATOM 279 CA VAL A 145 40.046 5.041 19.264 0.005 +ATOM 280 CB VAL A 145 39.882 4.601 17.915 0.003 +ATOM 281 CA GLN A 146 38.560 8.189 20.810 0.007 +ATOM 282 CB GLN A 146 36.820 9.228 21.766 0.004 +ATOM 283 CA THR A 147 40.858 8.109 23.857 0.021 +ATOM 284 CB THR A 147 41.589 7.215 24.637 0.007 +ATOM 285 CA ARG A 148 44.080 8.146 21.833 0.016 +ATOM 286 CB ARG A 148 44.432 6.342 19.356 0.007 +ATOM 287 CA ASN A 149 42.561 10.182 19.036 0.013 +ATOM 288 CB ASN A 149 41.880 9.632 17.555 0.009 +ATOM 289 CA GLN A 150 42.252 12.931 21.637 0.004 +ATOM 290 CB GLN A 150 40.506 12.477 22.896 0.000 +ATOM 291 CA GLY A 151 45.949 12.462 22.489 0.002 +ATOM 292 CA ASP A 152 47.029 12.832 18.849 0.002 +ATOM 293 CB ASP A 152 47.142 12.394 17.201 0.002 +ATOM 294 CA HIS A 153 45.244 16.170 19.021 0.005 +ATOM 295 CB HIS A 153 44.007 17.820 19.476 0.001 +ATOM 296 CA LEU A 154 47.075 16.807 22.286 0.001 +ATOM 297 CB LEU A 154 46.857 16.477 24.165 0.004 +ATOM 298 CA LEU A 155 50.346 15.694 20.697 0.002 +ATOM 299 CB LEU A 155 51.653 14.322 20.250 0.003 +ATOM 300 CA HIS A 156 49.737 17.776 17.557 0.006 +ATOM 301 CB HIS A 156 49.379 18.023 15.498 0.001 +ATOM 302 CA SER A 157 48.440 20.794 19.443 0.005 +ATOM 303 CB SER A 157 47.345 20.838 19.723 0.006 +ATOM 304 CA THR A 158 51.229 20.791 22.014 0.012 +ATOM 305 CB THR A 158 51.611 21.003 23.359 0.019 +ATOM 306 CA ARG A 159 54.005 19.834 19.612 0.118 +ATOM 307 CB ARG A 159 55.124 17.119 19.085 0.005 +ATOM 308 CA LYS A 160 53.804 23.149 17.811 0.116 +ATOM 309 CB LYS A 160 51.350 23.842 17.131 0.078 +ATOM 310 CA GLN A 161 52.147 25.028 20.686 0.011 +ATOM 311 CB GLN A 161 50.129 24.868 21.647 0.003 +ATOM 312 CA VAL A 162 55.412 24.914 22.630 0.049 +ATOM 313 CB VAL A 162 56.240 23.778 22.765 0.011 +ATOM 314 CA GLU A 163 57.370 25.795 19.499 0.054 +ATOM 315 CB GLU A 163 57.174 25.708 17.198 0.052 +ATOM 316 CA GLU A 164 55.416 29.014 19.112 0.021 +ATOM 317 CB GLU A 164 53.250 29.505 18.613 0.017 +ATOM 318 CA ALA A 165 56.023 29.807 22.760 0.004 +ATOM 319 CB ALA A 165 55.826 29.374 23.371 0.015 +ATOM 320 CA GLY A 166 59.721 29.684 21.884 0.008 +ATOM 321 CA ASP A 167 61.602 31.858 24.309 0.004 +ATOM 322 CB ASP A 167 63.006 32.409 23.510 0.004 +ATOM 323 CA LYS A 168 58.293 32.582 26.040 0.001 +ATOM 324 CB LYS A 168 56.460 33.832 24.828 0.005 +ATOM 325 CA LEU A 169 58.385 29.109 27.641 0.001 +ATOM 326 CB LEU A 169 57.768 27.309 27.170 0.003 +ATOM 327 CA PRO A 170 60.440 28.284 30.716 0.001 +ATOM 328 CB PRO A 170 59.450 28.889 31.337 0.003 +ATOM 329 CA ALA A 171 63.271 25.808 30.206 0.005 +ATOM 330 CB ALA A 171 63.979 25.994 30.271 0.004 +ATOM 331 CA ASP A 172 62.185 23.779 33.215 0.006 +ATOM 332 CB ASP A 172 62.804 24.334 34.720 0.006 +ATOM 333 CA ASP A 173 58.684 23.708 31.687 0.002 +ATOM 334 CB ASP A 173 57.850 25.031 32.400 0.000 +ATOM 335 CA LYS A 174 60.007 22.947 28.214 0.002 +ATOM 336 CB LYS A 174 61.065 23.312 25.936 0.002 +ATOM 337 CA THR A 175 61.981 19.950 29.442 0.004 +ATOM 338 CB THR A 175 63.176 19.992 30.141 0.000 +ATOM 339 CA ALA A 176 59.060 18.321 31.253 0.009 +ATOM 340 CB ALA A 176 58.696 18.559 31.890 0.007 +ATOM 341 CA ILE A 177 56.765 18.801 28.252 0.010 +ATOM 342 CB ILE A 177 56.165 20.278 29.054 0.002 +ATOM 343 CA GLU A 178 59.354 17.451 25.798 0.006 +ATOM 344 CB GLU A 178 60.293 18.913 24.350 0.001 +ATOM 345 CA SER A 179 59.609 14.295 27.877 0.001 +ATOM 346 CB SER A 179 60.348 14.384 28.763 0.013 +ATOM 347 CA ALA A 180 55.845 14.086 28.236 0.001 +ATOM 348 CB ALA A 180 55.429 14.548 28.634 0.000 +ATOM 349 CA LEU A 181 55.448 14.559 24.508 0.001 +ATOM 350 CB LEU A 181 54.994 16.307 23.760 0.000 +ATOM 351 CA THR A 182 57.880 11.743 23.822 0.000 +ATOM 352 CB THR A 182 59.269 11.740 23.829 0.002 +ATOM 353 CA ALA A 183 56.082 9.425 26.207 0.000 +ATOM 354 CB ALA A 183 56.010 9.567 26.932 0.008 +ATOM 355 CA LEU A 184 52.768 10.305 24.610 0.000 +ATOM 356 CB LEU A 184 51.201 11.425 24.490 0.001 +ATOM 357 CA GLU A 185 54.144 9.581 21.121 0.000 +ATOM 358 CB GLU A 185 55.384 10.268 19.406 0.001 +ATOM 359 CA THR A 186 55.299 6.211 22.396 0.004 +ATOM 360 CB THR A 186 56.470 5.843 23.090 0.002 +ATOM 361 CA ALA A 187 51.982 5.685 24.142 0.004 +ATOM 362 CB ALA A 187 51.737 6.097 24.712 0.010 +ATOM 363 CA LEU A 188 50.157 6.496 20.911 0.003 +ATOM 364 CB LEU A 188 49.491 8.329 20.716 0.009 +ATOM 365 CA LYS A 189 52.078 3.714 19.167 0.001 +ATOM 366 CB LYS A 189 54.195 4.611 18.083 0.001 +ATOM 367 CA GLY A 190 50.435 0.934 21.184 0.001 +ATOM 368 CA GLU A 191 47.087 -0.403 22.375 0.001 +ATOM 369 CB GLU A 191 46.537 -1.321 20.348 0.002 +ATOM 370 CA ASP A 192 46.782 0.393 26.081 0.004 +ATOM 371 CB ASP A 192 47.505 0.235 27.600 0.002 +ATOM 372 CA LYS A 193 44.170 3.129 26.589 0.008 +ATOM 373 CB LYS A 193 41.746 3.488 27.136 0.003 +ATOM 374 CA ALA A 194 45.211 3.567 30.208 0.002 +ATOM 375 CB ALA A 194 45.181 3.052 30.735 0.002 +ATOM 376 CA ALA A 195 48.806 4.139 29.141 0.002 +ATOM 377 CB ALA A 195 49.234 3.635 28.798 0.003 +ATOM 378 CA ILE A 196 47.620 6.728 26.642 0.002 +ATOM 379 CB ILE A 196 47.097 6.020 25.082 0.004 +ATOM 380 CA GLU A 197 45.391 8.242 29.281 0.007 +ATOM 381 CB GLU A 197 43.401 7.312 29.624 0.002 +ATOM 382 CA ALA A 198 48.115 7.945 31.893 0.006 +ATOM 383 CB ALA A 198 48.564 7.365 31.990 0.005 +ATOM 384 CA LYS A 199 50.591 9.807 29.779 0.015 +ATOM 385 CB LYS A 199 52.413 8.369 28.702 0.004 +ATOM 386 CA MET A 200 47.930 12.283 28.579 0.001 +ATOM 387 CB MET A 200 46.336 11.863 27.205 0.001 +ATOM 388 CA GLN A 201 47.483 13.359 32.207 0.002 +ATOM 389 CB GLN A 201 46.918 12.192 34.020 0.002 +ATOM 390 CA GLU A 202 51.246 13.595 32.544 0.001 +ATOM 391 CB GLU A 202 53.346 12.838 32.306 0.004 +ATOM 392 CA LEU A 203 51.146 16.085 29.697 0.000 +ATOM 393 CB LEU A 203 51.112 15.876 27.779 0.002 +ATOM 394 CA ALA A 204 48.286 17.776 31.470 0.004 +ATOM 395 CB ALA A 204 47.627 17.488 31.599 0.000 +ATOM 396 CA GLN A 205 50.281 17.686 34.704 0.005 +ATOM 397 CB GLN A 205 49.610 15.975 35.956 0.001 +ATOM 398 CA VAL A 206 53.059 19.756 33.200 0.002 +ATOM 399 CB VAL A 206 53.893 18.664 32.887 0.009 +ATOM 400 CA SER A 207 51.695 22.044 30.515 0.002 +ATOM 401 CB SER A 207 51.578 21.317 29.655 0.005 +ATOM 402 CA GLN A 208 50.186 24.613 32.945 0.006 +ATOM 403 CB GLN A 208 49.319 24.914 34.989 0.003 +ATOM 404 CA LYS A 209 52.523 27.428 31.889 0.004 +ATOM 405 CB LYS A 209 53.931 29.546 31.988 0.002 +ATOM 406 CA LEU A 210 52.374 26.602 28.222 0.003 +ATOM 407 CB LEU A 210 52.328 25.855 26.447 0.004 +ATOM 408 CA MET A 211 48.571 26.754 28.350 0.006 +ATOM 409 CB MET A 211 47.984 24.721 27.894 0.002 +ATOM 410 CA GLU A 212 48.880 30.169 29.948 0.004 +ATOM 411 CB GLU A 212 50.170 31.488 31.203 0.008 +ATOM 412 CA ILE A 213 51.205 31.175 27.112 0.004 +ATOM 413 CB ILE A 213 52.923 31.233 27.469 0.001 +ATOM 414 CA ALA A 214 49.128 29.360 24.488 0.002 +ATOM 415 CB ALA A 214 48.995 28.625 24.429 0.009 +ATOM 416 CA GLN A 215 45.943 31.015 25.758 0.001 +ATOM 417 CB GLN A 215 44.551 32.047 27.169 0.004 +TER +ATOM 418 CA ASN B 1 35.860 16.936 12.748 0.004 +ATOM 419 CB ASN B 1 35.862 18.469 13.438 0.003 +ATOM 420 CA ARG B 2 36.699 13.339 11.802 0.006 +ATOM 421 CB ARG B 2 35.768 11.040 13.535 0.000 +ATOM 422 CA LEU B 3 40.050 12.775 10.094 0.001 +ATOM 423 CB LEU B 3 41.190 14.058 11.112 0.002 +ATOM 424 CA LEU B 4 40.373 9.786 7.730 0.011 +ATOM 425 CB LEU B 4 38.654 9.417 8.616 0.009 +ATOM 426 CA LEU B 5 43.849 8.893 6.515 0.003 +ATOM 427 CB LEU B 5 44.719 7.697 7.740 0.001 +ATOM 428 CA THR B 6 46.254 8.621 3.565 0.005 +ATOM 429 CB THR B 6 47.176 9.520 3.043 0.013 +ATOM 430 CA GLY B 7 47.171 5.485 1.622 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.50 ENERGY -3.83551E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.006 +ATOM 2 CB VAL A 1 2.623 0.697 -0.179 0.014 +ATOM 3 CA LEU A 2 3.678 -3.824 0.000 0.042 +ATOM 4 CB LEU A 2 2.953 -5.368 -0.937 0.002 +ATOM 5 CA LEU A 3 7.436 -3.812 0.501 0.059 +ATOM 6 CB LEU A 3 8.058 -4.628 -1.110 0.013 +ATOM 7 CA LEU A 4 10.132 -1.123 0.362 0.004 +ATOM 8 CB LEU A 4 9.783 -0.041 1.921 0.006 +ATOM 9 CA ASP A 5 13.596 -1.410 -1.204 0.005 +ATOM 10 CB ASP A 5 13.407 -0.974 -2.874 0.009 +ATOM 11 CA VAL A 6 16.014 -0.987 1.723 0.001 +ATOM 12 CB VAL A 6 15.207 -1.449 2.784 0.004 +ATOM 13 CA THR A 7 19.738 -1.071 2.495 0.004 +ATOM 14 CB THR A 7 20.493 0.050 2.839 0.004 +ATOM 15 CA PRO A 8 20.287 -4.169 4.650 0.003 +ATOM 16 CB PRO A 8 20.783 -4.689 3.530 0.003 +ATOM 17 CA LEU A 9 23.619 -3.080 6.104 0.002 +ATOM 18 CB LEU A 9 24.651 -4.716 6.396 0.001 +ATOM 19 CA SER A 10 25.332 0.227 6.928 0.005 +ATOM 20 CB SER A 10 25.336 0.366 8.069 0.001 +ATOM 21 CA LEU A 11 27.204 2.059 4.195 0.004 +ATOM 22 CB LEU A 11 26.348 1.499 2.566 0.003 +ATOM 23 CA GLY A 12 30.691 3.258 5.266 0.000 +ATOM 24 CA ILE A 13 34.045 5.054 5.389 0.014 +ATOM 25 CB ILE A 13 33.470 6.418 6.351 0.002 +ATOM 26 CA GLU A 14 37.308 4.548 7.291 0.025 +ATOM 27 CB GLU A 14 39.069 3.164 7.440 0.026 +ATOM 28 CA THR A 15 38.959 5.943 10.472 0.008 +ATOM 29 CB THR A 15 38.609 6.291 11.784 0.027 +ATOM 30 CA MET A 16 42.308 7.229 11.589 0.003 +ATOM 31 CB MET A 16 42.797 9.167 12.443 0.008 +ATOM 32 CA GLY A 17 42.969 4.211 13.761 0.000 +ATOM 33 CA GLY A 18 40.431 1.888 12.081 0.003 +ATOM 34 CA VAL A 19 36.755 2.680 12.646 0.014 +ATOM 35 CB VAL A 19 36.157 3.467 13.695 0.005 +ATOM 36 CA MET A 20 34.098 2.743 9.916 0.012 +ATOM 37 CB MET A 20 32.276 1.827 9.223 0.008 +ATOM 38 CA THR A 21 31.917 5.823 10.608 0.008 +ATOM 39 CB THR A 21 30.831 6.431 11.220 0.032 +ATOM 40 CA THR A 22 28.701 5.257 8.674 0.001 +ATOM 41 CB THR A 22 27.658 4.633 9.326 0.004 +ATOM 42 CA LEU A 23 27.219 7.607 6.095 0.003 +ATOM 43 CB LEU A 23 28.681 8.590 5.286 0.005 +ATOM 44 CA ILE A 24 24.336 5.220 5.364 0.003 +ATOM 45 CB ILE A 24 23.789 5.508 3.703 0.007 +ATOM 46 CA ALA A 25 22.381 3.542 8.164 0.004 +ATOM 47 CB ALA A 25 22.081 4.040 8.649 0.009 +ATOM 48 CA LYS A 26 20.689 0.143 8.700 0.001 +ATOM 49 CB LYS A 26 20.638 -1.913 10.193 0.003 +ATOM 50 CA ASN A 27 17.402 -0.517 6.933 0.001 +ATOM 51 CB ASN A 27 17.110 -1.746 8.009 0.002 +ATOM 52 CA THR A 28 17.492 2.892 5.214 0.004 +ATOM 53 CB THR A 28 18.441 3.880 5.427 0.004 +ATOM 54 CA THR A 29 15.116 3.177 2.247 0.005 +ATOM 55 CB THR A 29 13.776 3.498 2.512 0.005 +ATOM 56 CA ILE A 30 16.642 3.656 -1.173 0.002 +ATOM 57 CB ILE A 30 17.711 2.343 -1.738 0.001 +ATOM 58 CA PRO A 31 16.693 6.986 -3.107 0.003 +ATOM 59 CB PRO A 31 15.704 6.675 -3.987 0.002 +ATOM 60 CA THR A 32 19.223 8.293 -0.581 0.002 +ATOM 61 CB THR A 32 19.340 7.520 0.530 0.011 +ATOM 62 CA LYS A 33 21.819 11.115 -0.606 0.001 +ATOM 63 CB LYS A 33 22.622 12.802 -2.316 0.001 +ATOM 64 CA HIS A 34 23.767 11.330 2.635 0.002 +ATOM 65 CB HIS A 34 22.311 10.321 3.799 0.005 +ATOM 66 CA SER A 35 26.669 13.612 3.483 0.016 +ATOM 67 CB SER A 35 26.676 14.281 2.548 0.011 +ATOM 68 CA GLN A 36 29.681 14.070 5.784 0.019 +ATOM 69 CB GLN A 36 29.977 13.133 7.796 0.003 +ATOM 70 CA VAL A 37 32.528 16.512 6.564 0.009 +ATOM 71 CB VAL A 37 32.830 17.900 6.281 0.019 +ATOM 72 CA PHE A 38 35.821 14.736 7.389 0.011 +ATOM 73 CB PHE A 38 34.785 12.915 6.482 0.005 +ATOM 74 CA SER A 39 39.377 16.061 7.163 0.002 +ATOM 75 CB SER A 39 39.773 17.123 7.154 0.006 +ATOM 76 CA THR A 40 42.980 15.107 6.455 0.005 +ATOM 77 CB THR A 40 43.928 15.965 5.902 0.001 +ATOM 78 CA ALA A 41 44.889 13.720 9.457 0.076 +ATOM 79 CB ALA A 41 44.776 12.973 9.402 0.088 +ATOM 80 CA GLU A 42 48.311 15.366 9.040 0.062 +ATOM 81 CB GLU A 42 49.618 13.843 8.044 0.031 +ATOM 82 CA ASP A 43 50.413 18.418 8.140 0.001 +ATOM 83 CB ASP A 43 50.513 19.045 9.695 0.010 +ATOM 84 CA ASN A 44 50.687 18.507 4.334 0.005 +ATOM 85 CB ASN A 44 52.040 19.183 3.604 0.006 +ATOM 86 CA GLN A 45 48.600 15.370 3.790 0.007 +ATOM 87 CB GLN A 45 47.462 13.605 4.626 0.002 +ATOM 88 CA SER A 46 49.029 15.698 0.017 0.007 +ATOM 89 CB SER A 46 49.558 15.677 -1.000 0.001 +ATOM 90 CA ALA A 47 46.191 13.390 -1.102 0.001 +ATOM 91 CB ALA A 47 46.333 13.428 -1.833 0.010 +ATOM 92 CA VAL A 48 45.335 9.670 -1.145 0.002 +ATOM 93 CB VAL A 48 44.664 10.225 -0.019 0.014 +ATOM 94 CA SER A 49 42.550 7.703 0.619 0.012 +ATOM 95 CB SER A 49 43.109 6.805 1.097 0.009 +ATOM 96 CA ILE A 50 39.066 6.143 0.624 0.028 +ATOM 97 CB ILE A 50 37.995 7.466 0.099 0.001 +ATOM 98 CA HIS A 51 38.029 2.571 1.431 0.035 +ATOM 99 CB HIS A 51 38.515 0.945 2.673 0.010 +ATOM 100 CA VAL A 52 34.286 1.796 1.276 0.005 +ATOM 101 CB VAL A 52 33.251 2.418 0.487 0.016 +ATOM 102 CA LEU A 53 32.697 -0.602 3.742 0.004 +ATOM 103 CB LEU A 53 34.108 -1.109 4.962 0.006 +ATOM 104 CA GLN A 54 29.257 -2.271 3.867 0.012 +ATOM 105 CB GLN A 54 27.855 -3.796 2.986 0.008 +ATOM 106 CA GLY A 55 28.440 -2.666 7.585 0.002 +ATOM 107 CA GLU A 56 27.801 -3.249 11.275 0.004 +ATOM 108 CB GLU A 56 25.573 -2.900 11.159 0.002 +ATOM 109 CA ARG A 57 31.301 -3.493 12.765 0.006 +ATOM 110 CB ARG A 57 32.133 -6.118 14.003 0.000 +ATOM 111 CA LYS A 58 33.097 -0.491 14.223 0.012 +ATOM 112 CB LYS A 58 31.207 -0.257 15.935 0.002 +ATOM 113 CA ARG A 59 36.526 -2.018 13.490 0.008 +ATOM 114 CB ARG A 59 38.622 -3.559 15.002 0.001 +ATOM 115 CA ALA A 60 36.709 -1.273 9.783 0.004 +ATOM 116 CB ALA A 60 37.068 -0.718 9.474 0.005 +ATOM 117 CA ALA A 61 38.564 -4.505 9.139 0.005 +ATOM 118 CB ALA A 61 39.225 -4.380 9.430 0.004 +ATOM 119 CA ASP A 62 35.523 -6.384 10.360 0.002 +ATOM 120 CB ASP A 62 36.029 -6.557 11.980 0.000 +ATOM 121 CA ASN A 63 33.289 -4.892 7.682 0.005 +ATOM 122 CB ASN A 63 32.673 -3.639 8.589 0.003 +ATOM 123 CA LYS A 64 33.198 -5.863 4.018 0.007 +ATOM 124 CB LYS A 64 32.370 -6.979 1.873 0.002 +ATOM 125 CA SER A 65 35.340 -3.494 1.949 0.002 +ATOM 126 CB SER A 65 36.412 -3.590 1.602 0.005 +ATOM 127 CA LEU A 66 33.349 -2.669 -1.175 0.002 +ATOM 128 CB LEU A 66 31.489 -2.638 -0.560 0.002 +ATOM 129 CA GLY A 67 36.205 -0.754 -2.831 0.000 +ATOM 130 CA GLN A 68 39.002 1.839 -2.717 0.001 +ATOM 131 CB GLN A 68 40.758 1.835 -1.364 0.001 +ATOM 132 CA PHE A 69 39.348 5.532 -3.628 0.002 +ATOM 133 CB PHE A 69 37.694 6.900 -4.388 0.001 +ATOM 134 CA ASN A 70 41.888 8.298 -4.092 0.004 +ATOM 135 CB ASN A 70 43.278 7.439 -3.657 0.002 +ATOM 136 CA LEU A 71 41.326 12.051 -4.624 0.002 +ATOM 137 CB LEU A 71 40.400 13.626 -4.023 0.001 +ATOM 138 CA ASP A 72 44.610 13.919 -4.908 0.010 +ATOM 139 CB ASP A 72 45.467 13.404 -6.284 0.002 +ATOM 140 CA GLY A 73 46.098 17.402 -5.100 0.002 +ATOM 141 CA ILE A 74 45.361 18.995 -1.659 0.006 +ATOM 142 CB ILE A 74 46.165 18.584 -0.151 0.004 +ATOM 143 CA ASN A 75 46.960 22.374 -1.223 0.002 +ATOM 144 CB ASN A 75 46.281 23.042 -2.590 0.006 +ATOM 145 CA PRO A 76 49.322 22.339 1.789 0.002 +ATOM 146 CB PRO A 76 50.074 22.943 0.832 0.005 +ATOM 147 CA ALA A 77 47.334 22.949 4.963 0.007 +ATOM 148 CB ALA A 77 46.627 22.967 4.840 0.003 +ATOM 149 CA PRO A 78 47.575 22.121 8.637 0.029 +ATOM 150 CB PRO A 78 47.275 23.437 8.715 0.003 +ATOM 151 CA ARG A 79 45.789 19.095 10.106 0.005 +ATOM 152 CB ARG A 79 45.757 17.219 12.484 0.001 +ATOM 153 CA GLY A 80 42.017 19.029 10.225 0.001 +ATOM 154 CA MET A 81 41.545 22.100 7.978 0.003 +ATOM 155 CB MET A 81 42.504 23.929 8.626 0.001 +ATOM 156 CA PRO A 82 40.825 20.668 4.551 0.013 +ATOM 157 CB PRO A 82 42.132 20.480 4.485 0.000 +ATOM 158 CA GLN A 83 37.066 19.863 4.319 0.007 +ATOM 159 CB GLN A 83 36.355 21.986 4.055 0.001 +ATOM 160 CA ILE A 84 36.577 17.648 1.286 0.004 +ATOM 161 CB ILE A 84 37.894 16.449 1.073 0.002 +ATOM 162 CA GLU A 85 32.920 16.853 0.624 0.003 +ATOM 163 CB GLU A 85 30.889 17.660 0.224 0.012 +ATOM 164 CA VAL A 86 31.083 13.499 0.728 0.006 +ATOM 165 CB VAL A 86 31.634 12.283 0.278 0.004 +ATOM 166 CA THR A 87 27.875 12.001 -0.667 0.015 +ATOM 167 CB THR A 87 27.252 12.969 -1.482 0.022 +ATOM 168 CA PHE A 88 26.991 8.292 -0.408 0.021 +ATOM 169 CB PHE A 88 28.498 6.953 0.665 0.005 +ATOM 170 CA ASP A 89 24.264 8.252 -3.072 0.004 +ATOM 171 CB ASP A 89 23.641 9.233 -4.339 0.001 +ATOM 172 CA ILE A 90 22.097 5.252 -3.791 0.003 +ATOM 173 CB ILE A 90 22.231 4.026 -2.532 0.002 +ATOM 174 CA ASP A 91 19.838 5.643 -6.811 0.004 +ATOM 175 CB ASP A 91 20.625 5.103 -8.224 0.009 +ATOM 176 CA ALA A 92 16.597 3.873 -7.645 0.004 +ATOM 177 CB ALA A 92 16.092 4.174 -8.104 0.002 +ATOM 178 CA ASP A 93 18.397 1.106 -9.544 0.002 +ATOM 179 CB ASP A 93 18.497 1.621 -11.162 0.002 +ATOM 180 CA GLY A 94 20.281 0.117 -6.390 0.001 +ATOM 181 CA ILE A 95 23.445 1.991 -7.474 0.003 +ATOM 182 CB ILE A 95 23.780 1.750 -9.201 0.005 +ATOM 183 CA LEU A 96 25.969 3.223 -4.895 0.009 +ATOM 184 CB LEU A 96 26.901 3.185 -3.185 0.001 +ATOM 185 CA HIS A 97 27.777 6.317 -6.157 0.013 +ATOM 186 CB HIS A 97 26.609 6.568 -7.903 0.006 +ATOM 187 CA VAL A 98 30.628 7.844 -4.046 0.003 +ATOM 188 CB VAL A 98 31.413 7.319 -3.014 0.012 +ATOM 189 CA SER A 99 32.209 11.253 -4.478 0.002 +ATOM 190 CB SER A 99 31.685 12.000 -5.163 0.003 +ATOM 191 CA ALA A 100 35.006 13.666 -3.596 0.007 +ATOM 192 CB ALA A 100 35.596 13.847 -4.027 0.012 +ATOM 193 CA LYS A 101 35.343 17.459 -3.103 0.003 +ATOM 194 CB LYS A 101 33.335 18.359 -4.351 0.005 +ATOM 195 CA ASP A 102 36.124 21.122 -3.638 0.006 +ATOM 196 CB ASP A 102 36.844 22.636 -3.962 0.001 +ATOM 197 CA LYS A 103 35.682 23.583 -0.762 0.016 +ATOM 198 CB LYS A 103 33.854 22.211 0.378 0.002 +ATOM 199 CA ASN A 104 39.232 24.523 -1.887 0.008 +ATOM 200 CB ASN A 104 40.878 24.836 -1.774 0.009 +ATOM 201 CA SER A 105 40.501 23.129 -5.151 0.006 +ATOM 202 CB SER A 105 41.265 22.485 -5.775 0.020 +ATOM 203 CA GLY A 106 37.763 21.874 -7.472 0.002 +ATOM 204 CA LYS A 107 38.809 18.217 -7.440 0.011 +ATOM 205 CB LYS A 107 41.252 18.470 -8.067 0.007 +ATOM 206 CA GLU A 108 36.195 15.494 -7.896 0.015 +ATOM 207 CB GLU A 108 34.012 15.002 -7.702 0.002 +ATOM 208 CA GLN A 109 36.759 11.744 -7.531 0.017 +ATOM 209 CB GLN A 109 38.724 11.209 -8.459 0.002 +ATOM 210 CA LYS A 110 34.114 9.130 -8.310 0.002 +ATOM 211 CB LYS A 110 31.863 10.069 -8.932 0.007 +ATOM 212 CA ILE A 111 33.544 5.479 -7.360 0.003 +ATOM 213 CB ILE A 111 34.066 4.475 -6.011 0.006 +ATOM 214 CA THR A 112 30.427 3.666 -8.592 0.000 +ATOM 215 CB THR A 112 29.647 4.110 -9.652 0.000 +ATOM 216 CA ILE A 113 29.324 0.301 -7.204 0.007 +ATOM 217 CB ILE A 113 30.076 0.334 -5.621 0.010 +ATOM 218 CA LYS A 114 26.781 -2.185 -8.605 0.006 +ATOM 219 CB LYS A 114 27.936 -3.913 -10.040 0.005 +ATOM 220 CA ALA A 115 23.712 -3.004 -6.548 0.007 +ATOM 221 CB ALA A 115 23.124 -2.789 -6.928 0.006 +ATOM 222 CA SER A 116 24.703 -6.679 -6.559 0.002 +ATOM 223 CB SER A 116 25.103 -7.069 -7.572 0.002 +ATOM 224 CA SER A 117 28.032 -5.879 -4.885 0.002 +ATOM 225 CB SER A 117 28.731 -5.239 -5.494 0.001 +ATOM 226 CA GLY A 118 28.320 -6.214 -1.118 0.002 +ATOM 227 CA LEU A 119 27.565 -9.126 1.186 0.011 +ATOM 228 CB LEU A 119 28.312 -8.924 2.944 0.003 +ATOM 229 CA ASN A 120 25.111 -11.874 0.261 0.096 +ATOM 230 CB ASN A 120 25.492 -13.487 0.402 0.008 +ATOM 231 CA GLU A 121 22.076 -12.065 2.466 0.057 +ATOM 232 CB GLU A 121 20.222 -13.012 1.552 0.037 +ATOM 233 CA ASP A 122 23.522 -14.949 4.465 0.040 +ATOM 234 CB ASP A 122 22.934 -16.484 4.033 0.009 +ATOM 235 CA GLU A 123 26.674 -12.906 5.008 0.024 +ATOM 236 CB GLU A 123 27.856 -13.211 3.126 0.013 +ATOM 237 CA ILE A 124 24.478 -9.880 5.732 0.040 +ATOM 238 CB ILE A 124 23.128 -9.461 4.633 0.003 +ATOM 239 CA GLN A 125 22.813 -11.880 8.470 0.043 +ATOM 240 CB GLN A 125 21.531 -13.705 8.212 0.030 +ATOM 241 CA LYS A 126 26.285 -12.870 9.653 0.019 +ATOM 242 CB LYS A 126 28.597 -13.936 9.549 0.003 +ATOM 243 CA MET A 127 27.061 -9.137 9.695 0.064 +ATOM 244 CB MET A 127 29.209 -9.472 9.597 0.008 +ATOM 245 CA VAL A 128 24.329 -8.736 12.261 0.009 +ATOM 246 CB VAL A 128 22.913 -8.552 12.057 0.009 +ATOM 247 CA ARG A 129 25.036 -12.063 13.948 0.005 +ATOM 248 CB ARG A 129 24.238 -14.555 12.472 0.001 +ATOM 249 CA ASP A 130 28.634 -11.131 14.738 0.018 +ATOM 250 CB ASP A 130 29.632 -12.150 13.781 0.002 +ATOM 251 CA ALA A 131 28.021 -7.426 15.298 0.080 +ATOM 252 CB ALA A 131 27.624 -7.014 14.835 0.010 +ATOM 253 CA GLU A 132 26.009 -8.075 18.367 0.098 +ATOM 254 CB GLU A 132 23.919 -8.963 18.087 0.025 +ATOM 255 CA ALA A 133 28.341 -10.872 19.397 0.026 +ATOM 256 CB ALA A 133 28.478 -11.533 19.065 0.007 +ATOM 257 CA ASN A 134 31.147 -8.296 19.654 0.053 +ATOM 258 CB ASN A 134 31.855 -9.361 18.581 0.009 +ATOM 259 CA ALA A 135 28.909 -5.344 20.574 0.039 +ATOM 260 CB ALA A 135 28.205 -5.420 20.791 0.032 +ATOM 261 CA GLU A 136 30.908 -4.688 23.678 0.063 +ATOM 262 CB GLU A 136 31.254 -6.311 25.229 0.032 +ATOM 263 CA ALA A 137 34.161 -5.416 21.886 0.015 +ATOM 264 CB ALA A 137 34.372 -6.084 21.577 0.024 +ATOM 265 CA ASP A 138 33.233 -2.700 19.396 0.017 +ATOM 266 CB ASP A 138 32.676 -3.599 18.065 0.006 +ATOM 267 CA ARG A 139 32.476 -0.546 22.417 0.006 +ATOM 268 CB ARG A 139 30.546 0.581 24.461 0.001 +ATOM 269 CA LYS A 140 35.997 -1.033 23.748 0.013 +ATOM 270 CB LYS A 140 36.263 -2.329 25.945 0.005 +ATOM 271 CA PHE A 141 37.628 -0.949 20.297 0.071 +ATOM 272 CB PHE A 141 38.060 -0.299 18.101 0.006 +ATOM 273 CA GLU A 142 36.127 2.454 19.662 0.043 +ATOM 274 CB GLU A 142 33.942 2.998 19.996 0.045 +ATOM 275 CA GLU A 143 36.786 3.405 23.294 0.005 +ATOM 276 CB GLU A 143 36.260 2.838 25.397 0.002 +ATOM 277 CA LEU A 144 40.519 3.271 22.646 0.001 +ATOM 278 CB LEU A 144 41.841 1.893 22.260 0.006 +ATOM 279 CA VAL A 145 40.041 5.000 19.269 0.003 +ATOM 280 CB VAL A 145 39.881 4.568 17.920 0.003 +ATOM 281 CA GLN A 146 38.558 8.152 20.810 0.008 +ATOM 282 CB GLN A 146 36.818 9.188 21.777 0.004 +ATOM 283 CA THR A 147 40.871 8.076 23.858 0.027 +ATOM 284 CB THR A 147 41.599 7.168 24.641 0.006 +ATOM 285 CA ARG A 148 44.071 8.083 21.818 0.021 +ATOM 286 CB ARG A 148 44.428 6.307 19.365 0.007 +ATOM 287 CA ASN A 149 42.572 10.151 19.048 0.015 +ATOM 288 CB ASN A 149 41.890 9.595 17.571 0.009 +ATOM 289 CA GLN A 150 42.268 12.900 21.643 0.006 +ATOM 290 CB GLN A 150 40.509 12.438 22.908 0.000 +ATOM 291 CA GLY A 151 45.947 12.425 22.502 0.003 +ATOM 292 CA ASP A 152 47.036 12.791 18.870 0.003 +ATOM 293 CB ASP A 152 47.145 12.357 17.215 0.002 +ATOM 294 CA HIS A 153 45.237 16.137 19.037 0.005 +ATOM 295 CB HIS A 153 44.009 17.786 19.492 0.001 +ATOM 296 CA LEU A 154 47.076 16.768 22.297 0.001 +ATOM 297 CB LEU A 154 46.855 16.434 24.181 0.003 +ATOM 298 CA LEU A 155 50.351 15.651 20.715 0.003 +ATOM 299 CB LEU A 155 51.655 14.281 20.268 0.002 +ATOM 300 CA HIS A 156 49.742 17.743 17.582 0.006 +ATOM 301 CB HIS A 156 49.384 17.993 15.518 0.001 +ATOM 302 CA SER A 157 48.445 20.762 19.474 0.005 +ATOM 303 CB SER A 157 47.353 20.798 19.749 0.005 +ATOM 304 CA THR A 158 51.230 20.741 22.040 0.011 +ATOM 305 CB THR A 158 51.610 20.950 23.376 0.020 +ATOM 306 CA ARG A 159 54.007 19.829 19.631 0.132 +ATOM 307 CB ARG A 159 55.132 17.082 19.097 0.005 +ATOM 308 CA LYS A 160 53.750 23.105 17.805 0.112 +ATOM 309 CB LYS A 160 51.379 23.798 17.158 0.074 +ATOM 310 CA GLN A 161 52.142 24.991 20.729 0.013 +ATOM 311 CB GLN A 161 50.131 24.829 21.679 0.003 +ATOM 312 CA VAL A 162 55.445 24.876 22.639 0.051 +ATOM 313 CB VAL A 162 56.251 23.733 22.788 0.009 +ATOM 314 CA GLU A 163 57.355 25.762 19.502 0.060 +ATOM 315 CB GLU A 163 57.169 25.674 17.248 0.051 +ATOM 316 CA GLU A 164 55.395 28.965 19.147 0.021 +ATOM 317 CB GLU A 164 53.263 29.464 18.650 0.014 +ATOM 318 CA ALA A 165 56.028 29.764 22.777 0.004 +ATOM 319 CB ALA A 165 55.837 29.335 23.393 0.020 +ATOM 320 CA GLY A 166 59.731 29.645 21.925 0.006 +ATOM 321 CA ASP A 167 61.613 31.815 24.341 0.006 +ATOM 322 CB ASP A 167 63.013 32.364 23.544 0.003 +ATOM 323 CA LYS A 168 58.302 32.539 26.083 0.001 +ATOM 324 CB LYS A 168 56.461 33.794 24.870 0.004 +ATOM 325 CA LEU A 169 58.387 29.060 27.672 0.001 +ATOM 326 CB LEU A 169 57.771 27.267 27.204 0.003 +ATOM 327 CA PRO A 170 60.446 28.230 30.750 0.001 +ATOM 328 CB PRO A 170 59.458 28.839 31.368 0.002 +ATOM 329 CA ALA A 171 63.269 25.756 30.234 0.005 +ATOM 330 CB ALA A 171 63.988 25.942 30.302 0.005 +ATOM 331 CA ASP A 172 62.195 23.718 33.231 0.005 +ATOM 332 CB ASP A 172 62.813 24.280 34.749 0.004 +ATOM 333 CA ASP A 173 58.695 23.661 31.722 0.003 +ATOM 334 CB ASP A 173 57.854 24.978 32.426 0.000 +ATOM 335 CA LYS A 174 60.009 22.895 28.238 0.002 +ATOM 336 CB LYS A 174 61.069 23.263 25.961 0.002 +ATOM 337 CA THR A 175 61.983 19.906 29.456 0.004 +ATOM 338 CB THR A 175 63.180 19.942 30.162 0.000 +ATOM 339 CA ALA A 176 59.066 18.276 31.275 0.008 +ATOM 340 CB ALA A 176 58.708 18.508 31.905 0.012 +ATOM 341 CA ILE A 177 56.764 18.763 28.277 0.009 +ATOM 342 CB ILE A 177 56.167 20.226 29.074 0.002 +ATOM 343 CA GLU A 178 59.345 17.406 25.816 0.006 +ATOM 344 CB GLU A 178 60.296 18.872 24.370 0.000 +ATOM 345 CA SER A 179 59.611 14.249 27.897 0.001 +ATOM 346 CB SER A 179 60.357 14.330 28.785 0.011 +ATOM 347 CA ALA A 180 55.856 14.037 28.245 0.001 +ATOM 348 CB ALA A 180 55.432 14.502 28.649 0.000 +ATOM 349 CA LEU A 181 55.448 14.521 24.524 0.001 +ATOM 350 CB LEU A 181 54.997 16.267 23.777 0.000 +ATOM 351 CA THR A 182 57.891 11.701 23.832 0.001 +ATOM 352 CB THR A 182 59.271 11.701 23.842 0.001 +ATOM 353 CA ALA A 183 56.083 9.381 26.217 0.000 +ATOM 354 CB ALA A 183 56.022 9.523 26.942 0.009 +ATOM 355 CA LEU A 184 52.773 10.264 24.618 0.000 +ATOM 356 CB LEU A 184 51.202 11.381 24.502 0.001 +ATOM 357 CA GLU A 185 54.143 9.540 21.132 0.001 +ATOM 358 CB GLU A 185 55.389 10.229 19.414 0.001 +ATOM 359 CA THR A 186 55.304 6.171 22.401 0.004 +ATOM 360 CB THR A 186 56.471 5.800 23.097 0.001 +ATOM 361 CA ALA A 187 51.991 5.651 24.151 0.005 +ATOM 362 CB ALA A 187 51.744 6.056 24.724 0.007 +ATOM 363 CA LEU A 188 50.162 6.460 20.912 0.003 +ATOM 364 CB LEU A 188 49.497 8.293 20.715 0.007 +ATOM 365 CA LYS A 189 52.083 3.682 19.166 0.001 +ATOM 366 CB LYS A 189 54.199 4.576 18.087 0.001 +ATOM 367 CA GLY A 190 50.435 0.894 21.190 0.000 +ATOM 368 CA GLU A 191 47.095 -0.439 22.367 0.001 +ATOM 369 CB GLU A 191 46.542 -1.357 20.347 0.002 +ATOM 370 CA ASP A 192 46.781 0.346 26.077 0.005 +ATOM 371 CB ASP A 192 47.509 0.184 27.597 0.002 +ATOM 372 CA LYS A 193 44.189 3.089 26.585 0.009 +ATOM 373 CB LYS A 193 41.748 3.447 27.139 0.003 +ATOM 374 CA ALA A 194 45.216 3.519 30.213 0.002 +ATOM 375 CB ALA A 194 45.187 2.998 30.735 0.002 +ATOM 376 CA ALA A 195 48.799 4.089 29.144 0.002 +ATOM 377 CB ALA A 195 49.232 3.589 28.802 0.003 +ATOM 378 CA ILE A 196 47.629 6.680 26.639 0.003 +ATOM 379 CB ILE A 196 47.106 5.978 25.084 0.003 +ATOM 380 CA GLU A 197 45.396 8.201 29.295 0.006 +ATOM 381 CB GLU A 197 43.402 7.259 29.631 0.002 +ATOM 382 CA ALA A 198 48.123 7.900 31.897 0.005 +ATOM 383 CB ALA A 198 48.562 7.311 31.992 0.006 +ATOM 384 CA LYS A 199 50.594 9.744 29.778 0.011 +ATOM 385 CB LYS A 199 52.411 8.320 28.704 0.005 +ATOM 386 CA MET A 200 47.934 12.232 28.586 0.001 +ATOM 387 CB MET A 200 46.339 11.815 27.215 0.000 +ATOM 388 CA GLN A 201 47.484 13.314 32.228 0.002 +ATOM 389 CB GLN A 201 46.920 12.141 34.032 0.001 +ATOM 390 CA GLU A 202 51.247 13.542 32.550 0.001 +ATOM 391 CB GLU A 202 53.353 12.781 32.316 0.004 +ATOM 392 CA LEU A 203 51.147 16.031 29.721 0.000 +ATOM 393 CB LEU A 203 51.117 15.829 27.798 0.001 +ATOM 394 CA ALA A 204 48.294 17.728 31.482 0.003 +ATOM 395 CB ALA A 204 47.629 17.438 31.617 0.000 +ATOM 396 CA GLN A 205 50.278 17.628 34.717 0.004 +ATOM 397 CB GLN A 205 49.612 15.915 35.972 0.001 +ATOM 398 CA VAL A 206 53.067 19.701 33.213 0.000 +ATOM 399 CB VAL A 206 53.890 18.610 32.900 0.008 +ATOM 400 CA SER A 207 51.696 21.992 30.544 0.002 +ATOM 401 CB SER A 207 51.578 21.266 29.683 0.004 +ATOM 402 CA GLN A 208 50.190 24.557 32.960 0.004 +ATOM 403 CB GLN A 208 49.320 24.861 35.012 0.003 +ATOM 404 CA LYS A 209 52.525 27.384 31.918 0.004 +ATOM 405 CB LYS A 209 53.931 29.497 32.023 0.002 +ATOM 406 CA LEU A 210 52.374 26.557 28.251 0.003 +ATOM 407 CB LEU A 210 52.334 25.814 26.478 0.003 +ATOM 408 CA MET A 211 48.574 26.696 28.385 0.007 +ATOM 409 CB MET A 211 47.984 24.678 27.922 0.002 +ATOM 410 CA GLU A 212 48.877 30.115 29.974 0.005 +ATOM 411 CB GLU A 212 50.179 31.442 31.242 0.007 +ATOM 412 CA ILE A 213 51.202 31.133 27.153 0.006 +ATOM 413 CB ILE A 213 52.928 31.186 27.508 0.002 +ATOM 414 CA ALA A 214 49.128 29.311 24.524 0.002 +ATOM 415 CB ALA A 214 48.994 28.575 24.465 0.011 +ATOM 416 CA GLN A 215 45.942 30.975 25.785 0.001 +ATOM 417 CB GLN A 215 44.549 32.003 27.203 0.003 +TER +ATOM 418 CA ASN B 1 35.856 16.913 12.765 0.003 +ATOM 419 CB ASN B 1 35.860 18.443 13.457 0.003 +ATOM 420 CA ARG B 2 36.709 13.317 11.818 0.007 +ATOM 421 CB ARG B 2 35.771 11.011 13.546 0.000 +ATOM 422 CA LEU B 3 40.061 12.752 10.108 0.003 +ATOM 423 CB LEU B 3 41.191 14.027 11.124 0.003 +ATOM 424 CA LEU B 4 40.364 9.763 7.746 0.011 +ATOM 425 CB LEU B 4 38.663 9.395 8.617 0.009 +ATOM 426 CA LEU B 5 43.845 8.878 6.522 0.002 +ATOM 427 CB LEU B 5 44.724 7.672 7.748 0.001 +ATOM 428 CA THR B 6 46.256 8.594 3.572 0.005 +ATOM 429 CB THR B 6 47.186 9.510 3.045 0.011 +ATOM 430 CA GLY B 7 47.179 5.467 1.627 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.60 ENERGY -3.80911E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.004 +ATOM 2 CB VAL A 1 2.619 0.700 -0.176 0.013 +ATOM 3 CA LEU A 2 3.691 -3.827 0.000 0.031 +ATOM 4 CB LEU A 2 2.955 -5.374 -0.944 0.001 +ATOM 5 CA LEU A 3 7.445 -3.833 0.454 0.051 +ATOM 6 CB LEU A 3 8.057 -4.627 -1.111 0.008 +ATOM 7 CA LEU A 4 10.139 -1.134 0.356 0.003 +ATOM 8 CB LEU A 4 9.789 -0.043 1.923 0.005 +ATOM 9 CA ASP A 5 13.592 -1.419 -1.211 0.005 +ATOM 10 CB ASP A 5 13.403 -0.970 -2.875 0.008 +ATOM 11 CA VAL A 6 16.018 -1.001 1.726 0.001 +ATOM 12 CB VAL A 6 15.208 -1.463 2.783 0.004 +ATOM 13 CA THR A 7 19.738 -1.076 2.489 0.004 +ATOM 14 CB THR A 7 20.494 0.042 2.842 0.003 +ATOM 15 CA PRO A 8 20.285 -4.175 4.643 0.004 +ATOM 16 CB PRO A 8 20.788 -4.701 3.516 0.003 +ATOM 17 CA LEU A 9 23.631 -3.089 6.094 0.002 +ATOM 18 CB LEU A 9 24.656 -4.728 6.385 0.001 +ATOM 19 CA SER A 10 25.334 0.208 6.933 0.004 +ATOM 20 CB SER A 10 25.341 0.350 8.066 0.000 +ATOM 21 CA LEU A 11 27.201 2.045 4.196 0.003 +ATOM 22 CB LEU A 11 26.347 1.490 2.567 0.001 +ATOM 23 CA GLY A 12 30.692 3.242 5.272 0.001 +ATOM 24 CA ILE A 13 34.046 5.041 5.389 0.015 +ATOM 25 CB ILE A 13 33.470 6.405 6.359 0.002 +ATOM 26 CA GLU A 14 37.316 4.548 7.317 0.022 +ATOM 27 CB GLU A 14 39.083 3.140 7.449 0.025 +ATOM 28 CA THR A 15 38.948 5.918 10.482 0.007 +ATOM 29 CB THR A 15 38.616 6.266 11.774 0.026 +ATOM 30 CA MET A 16 42.310 7.207 11.592 0.002 +ATOM 31 CB MET A 16 42.798 9.152 12.451 0.008 +ATOM 32 CA GLY A 17 42.965 4.190 13.764 0.000 +ATOM 33 CA GLY A 18 40.438 1.862 12.082 0.005 +ATOM 34 CA VAL A 19 36.762 2.656 12.654 0.015 +ATOM 35 CB VAL A 19 36.166 3.438 13.700 0.006 +ATOM 36 CA MET A 20 34.104 2.748 9.914 0.008 +ATOM 37 CB MET A 20 32.271 1.813 9.227 0.008 +ATOM 38 CA THR A 21 31.914 5.796 10.626 0.005 +ATOM 39 CB THR A 21 30.850 6.403 11.228 0.029 +ATOM 40 CA THR A 22 28.698 5.238 8.672 0.001 +ATOM 41 CB THR A 22 27.656 4.613 9.326 0.004 +ATOM 42 CA LEU A 23 27.223 7.592 6.106 0.003 +ATOM 43 CB LEU A 23 28.684 8.574 5.302 0.004 +ATOM 44 CA ILE A 24 24.347 5.201 5.365 0.002 +ATOM 45 CB ILE A 24 23.796 5.491 3.707 0.007 +ATOM 46 CA ALA A 25 22.382 3.531 8.164 0.003 +ATOM 47 CB ALA A 25 22.091 4.026 8.654 0.006 +ATOM 48 CA LYS A 26 20.692 0.129 8.694 0.002 +ATOM 49 CB LYS A 26 20.641 -1.934 10.193 0.003 +ATOM 50 CA ASN A 27 17.408 -0.529 6.930 0.002 +ATOM 51 CB ASN A 27 17.111 -1.767 8.003 0.003 +ATOM 52 CA THR A 28 17.486 2.876 5.213 0.003 +ATOM 53 CB THR A 28 18.439 3.863 5.431 0.004 +ATOM 54 CA THR A 29 15.122 3.180 2.247 0.009 +ATOM 55 CB THR A 29 13.781 3.496 2.517 0.004 +ATOM 56 CA ILE A 30 16.648 3.655 -1.177 0.003 +ATOM 57 CB ILE A 30 17.717 2.339 -1.737 0.001 +ATOM 58 CA PRO A 31 16.696 6.988 -3.100 0.002 +ATOM 59 CB PRO A 31 15.708 6.678 -3.979 0.001 +ATOM 60 CA THR A 32 19.225 8.295 -0.576 0.004 +ATOM 61 CB THR A 32 19.339 7.523 0.536 0.009 +ATOM 62 CA LYS A 33 21.814 11.106 -0.595 0.003 +ATOM 63 CB LYS A 33 22.627 12.802 -2.302 0.001 +ATOM 64 CA HIS A 34 23.778 11.316 2.646 0.003 +ATOM 65 CB HIS A 34 22.314 10.305 3.807 0.005 +ATOM 66 CA SER A 35 26.675 13.605 3.501 0.017 +ATOM 67 CB SER A 35 26.675 14.273 2.575 0.009 +ATOM 68 CA GLN A 36 29.686 14.078 5.793 0.019 +ATOM 69 CB GLN A 36 29.982 13.121 7.813 0.002 +ATOM 70 CA VAL A 37 32.537 16.499 6.578 0.009 +ATOM 71 CB VAL A 37 32.829 17.873 6.303 0.019 +ATOM 72 CA PHE A 38 35.824 14.734 7.404 0.011 +ATOM 73 CB PHE A 38 34.784 12.897 6.492 0.005 +ATOM 74 CA SER A 39 39.377 16.049 7.176 0.002 +ATOM 75 CB SER A 39 39.770 17.106 7.172 0.005 +ATOM 76 CA THR A 40 42.977 15.088 6.482 0.006 +ATOM 77 CB THR A 40 43.930 15.951 5.920 0.001 +ATOM 78 CA ALA A 41 44.906 13.719 9.469 0.068 +ATOM 79 CB ALA A 41 44.782 12.984 9.424 0.088 +ATOM 80 CA GLU A 42 48.345 15.318 9.036 0.058 +ATOM 81 CB GLU A 42 49.615 13.840 8.068 0.025 +ATOM 82 CA ASP A 43 50.411 18.397 8.162 0.001 +ATOM 83 CB ASP A 43 50.513 19.031 9.728 0.009 +ATOM 84 CA ASN A 44 50.697 18.496 4.362 0.003 +ATOM 85 CB ASN A 44 52.046 19.169 3.635 0.007 +ATOM 86 CA GLN A 45 48.599 15.366 3.795 0.008 +ATOM 87 CB GLN A 45 47.463 13.590 4.644 0.001 +ATOM 88 CA SER A 46 49.031 15.682 0.034 0.007 +ATOM 89 CB SER A 46 49.561 15.669 -0.979 0.002 +ATOM 90 CA ALA A 47 46.201 13.382 -1.082 0.001 +ATOM 91 CB ALA A 47 46.332 13.428 -1.808 0.009 +ATOM 92 CA VAL A 48 45.327 9.675 -1.137 0.001 +ATOM 93 CB VAL A 48 44.662 10.223 0.003 0.013 +ATOM 94 CA SER A 49 42.566 7.696 0.627 0.014 +ATOM 95 CB SER A 49 43.121 6.797 1.106 0.007 +ATOM 96 CA ILE A 50 39.072 6.154 0.624 0.028 +ATOM 97 CB ILE A 50 37.997 7.463 0.105 0.001 +ATOM 98 CA HIS A 51 38.013 2.571 1.421 0.036 +ATOM 99 CB HIS A 51 38.519 0.928 2.677 0.010 +ATOM 100 CA VAL A 52 34.274 1.798 1.280 0.006 +ATOM 101 CB VAL A 52 33.257 2.409 0.499 0.014 +ATOM 102 CA LEU A 53 32.703 -0.614 3.730 0.003 +ATOM 103 CB LEU A 53 34.113 -1.122 4.951 0.004 +ATOM 104 CA GLN A 54 29.266 -2.285 3.876 0.010 +ATOM 105 CB GLN A 54 27.855 -3.813 2.981 0.008 +ATOM 106 CA GLY A 55 28.446 -2.684 7.583 0.002 +ATOM 107 CA GLU A 56 27.804 -3.274 11.260 0.004 +ATOM 108 CB GLU A 56 25.574 -2.923 11.149 0.001 +ATOM 109 CA ARG A 57 31.297 -3.509 12.756 0.006 +ATOM 110 CB ARG A 57 32.136 -6.142 13.992 0.000 +ATOM 111 CA LYS A 58 33.093 -0.518 14.225 0.012 +ATOM 112 CB LYS A 58 31.213 -0.287 15.931 0.002 +ATOM 113 CA ARG A 59 36.516 -2.036 13.487 0.008 +ATOM 114 CB ARG A 59 38.624 -3.583 14.995 0.000 +ATOM 115 CA ALA A 60 36.708 -1.292 9.774 0.005 +ATOM 116 CB ALA A 60 37.072 -0.729 9.471 0.006 +ATOM 117 CA ALA A 61 38.570 -4.532 9.124 0.005 +ATOM 118 CB ALA A 61 39.224 -4.400 9.421 0.002 +ATOM 119 CA ASP A 62 35.524 -6.408 10.347 0.002 +ATOM 120 CB ASP A 62 36.032 -6.580 11.969 0.001 +ATOM 121 CA ASN A 63 33.297 -4.911 7.668 0.005 +ATOM 122 CB ASN A 63 32.677 -3.652 8.578 0.003 +ATOM 123 CA LYS A 64 33.206 -5.880 4.007 0.005 +ATOM 124 CB LYS A 64 32.370 -6.986 1.864 0.002 +ATOM 125 CA SER A 65 35.349 -3.504 1.948 0.002 +ATOM 126 CB SER A 65 36.419 -3.601 1.599 0.006 +ATOM 127 CA LEU A 66 33.351 -2.672 -1.181 0.002 +ATOM 128 CB LEU A 66 31.495 -2.639 -0.565 0.003 +ATOM 129 CA GLY A 67 36.214 -0.749 -2.830 0.000 +ATOM 130 CA GLN A 68 39.001 1.834 -2.722 0.002 +ATOM 131 CB GLN A 68 40.763 1.829 -1.363 0.001 +ATOM 132 CA PHE A 69 39.353 5.529 -3.621 0.002 +ATOM 133 CB PHE A 69 37.694 6.904 -4.380 0.001 +ATOM 134 CA ASN A 70 41.891 8.300 -4.075 0.003 +ATOM 135 CB ASN A 70 43.282 7.438 -3.646 0.001 +ATOM 136 CA LEU A 71 41.328 12.040 -4.614 0.003 +ATOM 137 CB LEU A 71 40.403 13.626 -4.009 0.000 +ATOM 138 CA ASP A 72 44.612 13.926 -4.879 0.015 +ATOM 139 CB ASP A 72 45.469 13.404 -6.269 0.002 +ATOM 140 CA GLY A 73 46.100 17.415 -5.076 0.001 +ATOM 141 CA ILE A 74 45.368 18.986 -1.631 0.006 +ATOM 142 CB ILE A 74 46.172 18.583 -0.129 0.003 +ATOM 143 CA ASN A 75 46.975 22.378 -1.193 0.004 +ATOM 144 CB ASN A 75 46.284 23.041 -2.568 0.005 +ATOM 145 CA PRO A 76 49.318 22.333 1.816 0.003 +ATOM 146 CB PRO A 76 50.071 22.934 0.866 0.006 +ATOM 147 CA ALA A 77 47.336 22.931 4.990 0.006 +ATOM 148 CB ALA A 77 46.627 22.953 4.865 0.005 +ATOM 149 CA PRO A 78 47.566 22.119 8.670 0.023 +ATOM 150 CB PRO A 78 47.273 23.420 8.744 0.003 +ATOM 151 CA ARG A 79 45.790 19.089 10.121 0.007 +ATOM 152 CB ARG A 79 45.759 17.199 12.505 0.001 +ATOM 153 CA GLY A 80 42.021 19.010 10.252 0.000 +ATOM 154 CA MET A 81 41.548 22.080 8.005 0.005 +ATOM 155 CB MET A 81 42.508 23.910 8.655 0.001 +ATOM 156 CA PRO A 82 40.826 20.648 4.576 0.008 +ATOM 157 CB PRO A 82 42.134 20.468 4.512 0.000 +ATOM 158 CA GLN A 83 37.082 19.846 4.353 0.009 +ATOM 159 CB GLN A 83 36.360 21.978 4.086 0.002 +ATOM 160 CA ILE A 84 36.574 17.641 1.314 0.006 +ATOM 161 CB ILE A 84 37.893 16.446 1.094 0.002 +ATOM 162 CA GLU A 85 32.922 16.840 0.649 0.003 +ATOM 163 CB GLU A 85 30.881 17.658 0.244 0.014 +ATOM 164 CA VAL A 86 31.084 13.490 0.739 0.005 +ATOM 165 CB VAL A 86 31.642 12.274 0.296 0.005 +ATOM 166 CA THR A 87 27.874 11.999 -0.660 0.016 +ATOM 167 CB THR A 87 27.260 12.952 -1.467 0.022 +ATOM 168 CA PHE A 88 26.991 8.305 -0.405 0.022 +ATOM 169 CB PHE A 88 28.507 6.946 0.673 0.004 +ATOM 170 CA ASP A 89 24.254 8.254 -3.071 0.003 +ATOM 171 CB ASP A 89 23.643 9.236 -4.325 0.002 +ATOM 172 CA ILE A 90 22.104 5.249 -3.784 0.001 +ATOM 173 CB ILE A 90 22.232 4.025 -2.532 0.001 +ATOM 174 CA ASP A 91 19.844 5.656 -6.804 0.003 +ATOM 175 CB ASP A 91 20.634 5.105 -8.225 0.008 +ATOM 176 CA ALA A 92 16.595 3.883 -7.642 0.004 +ATOM 177 CB ALA A 92 16.092 4.183 -8.100 0.002 +ATOM 178 CA ASP A 93 18.395 1.108 -9.539 0.001 +ATOM 179 CB ASP A 93 18.502 1.636 -11.162 0.002 +ATOM 180 CA GLY A 94 20.291 0.119 -6.395 0.001 +ATOM 181 CA ILE A 95 23.441 1.994 -7.475 0.003 +ATOM 182 CB ILE A 95 23.778 1.754 -9.199 0.005 +ATOM 183 CA LEU A 96 25.971 3.219 -4.889 0.011 +ATOM 184 CB LEU A 96 26.905 3.185 -3.186 0.001 +ATOM 185 CA HIS A 97 27.792 6.327 -6.137 0.011 +ATOM 186 CB HIS A 97 26.616 6.581 -7.896 0.007 +ATOM 187 CA VAL A 98 30.635 7.834 -4.036 0.002 +ATOM 188 CB VAL A 98 31.422 7.314 -3.015 0.013 +ATOM 189 CA SER A 99 32.215 11.258 -4.466 0.001 +ATOM 190 CB SER A 99 31.685 11.999 -5.152 0.003 +ATOM 191 CA ALA A 100 35.001 13.664 -3.578 0.005 +ATOM 192 CB ALA A 100 35.599 13.838 -4.014 0.010 +ATOM 193 CA LYS A 101 35.348 17.446 -3.083 0.006 +ATOM 194 CB LYS A 101 33.335 18.353 -4.327 0.007 +ATOM 195 CA ASP A 102 36.122 21.123 -3.615 0.005 +ATOM 196 CB ASP A 102 36.847 22.634 -3.935 0.001 +ATOM 197 CA LYS A 103 35.684 23.565 -0.729 0.014 +ATOM 198 CB LYS A 103 33.861 22.204 0.409 0.002 +ATOM 199 CA ASN A 104 39.214 24.523 -1.856 0.007 +ATOM 200 CB ASN A 104 40.888 24.837 -1.737 0.009 +ATOM 201 CA SER A 105 40.511 23.119 -5.122 0.007 +ATOM 202 CB SER A 105 41.266 22.494 -5.734 0.019 +ATOM 203 CA GLY A 106 37.775 21.891 -7.441 0.002 +ATOM 204 CA LYS A 107 38.806 18.217 -7.424 0.010 +ATOM 205 CB LYS A 107 41.253 18.470 -8.049 0.006 +ATOM 206 CA GLU A 108 36.196 15.498 -7.887 0.015 +ATOM 207 CB GLU A 108 34.014 15.004 -7.685 0.002 +ATOM 208 CA GLN A 109 36.770 11.748 -7.531 0.016 +ATOM 209 CB GLN A 109 38.724 11.219 -8.445 0.002 +ATOM 210 CA LYS A 110 34.127 9.138 -8.304 0.002 +ATOM 211 CB LYS A 110 31.861 10.082 -8.925 0.007 +ATOM 212 CA ILE A 111 33.542 5.488 -7.355 0.002 +ATOM 213 CB ILE A 111 34.065 4.484 -6.008 0.006 +ATOM 214 CA THR A 112 30.427 3.664 -8.588 0.000 +ATOM 215 CB THR A 112 29.651 4.118 -9.649 0.000 +ATOM 216 CA ILE A 113 29.330 0.314 -7.208 0.006 +ATOM 217 CB ILE A 113 30.083 0.345 -5.623 0.009 +ATOM 218 CA LYS A 114 26.790 -2.173 -8.606 0.006 +ATOM 219 CB LYS A 114 27.947 -3.902 -10.047 0.006 +ATOM 220 CA ALA A 115 23.702 -2.997 -6.549 0.005 +ATOM 221 CB ALA A 115 23.125 -2.778 -6.933 0.004 +ATOM 222 CA SER A 116 24.704 -6.678 -6.574 0.002 +ATOM 223 CB SER A 116 25.103 -7.066 -7.584 0.002 +ATOM 224 CA SER A 117 28.038 -5.870 -4.902 0.002 +ATOM 225 CB SER A 117 28.732 -5.236 -5.506 0.001 +ATOM 226 CA GLY A 118 28.324 -6.223 -1.131 0.002 +ATOM 227 CA LEU A 119 27.574 -9.132 1.174 0.007 +ATOM 228 CB LEU A 119 28.317 -8.929 2.931 0.003 +ATOM 229 CA ASN A 120 25.099 -11.875 0.253 0.084 +ATOM 230 CB ASN A 120 25.496 -13.500 0.386 0.007 +ATOM 231 CA GLU A 121 22.043 -12.105 2.419 0.051 +ATOM 232 CB GLU A 121 20.243 -13.014 1.535 0.030 +ATOM 233 CA ASP A 122 23.521 -14.939 4.446 0.040 +ATOM 234 CB ASP A 122 22.935 -16.487 4.004 0.008 +ATOM 235 CA GLU A 123 26.680 -12.905 5.003 0.021 +ATOM 236 CB GLU A 123 27.868 -13.227 3.103 0.011 +ATOM 237 CA ILE A 124 24.474 -9.900 5.729 0.035 +ATOM 238 CB ILE A 124 23.129 -9.475 4.621 0.002 +ATOM 239 CA GLN A 125 22.797 -11.919 8.432 0.035 +ATOM 240 CB GLN A 125 21.545 -13.709 8.190 0.026 +ATOM 241 CA LYS A 126 26.270 -12.873 9.637 0.015 +ATOM 242 CB LYS A 126 28.604 -13.957 9.529 0.002 +ATOM 243 CA MET A 127 27.097 -9.159 9.693 0.052 +ATOM 244 CB MET A 127 29.209 -9.496 9.586 0.007 +ATOM 245 CA VAL A 128 24.346 -8.766 12.227 0.002 +ATOM 246 CB VAL A 128 22.921 -8.580 12.039 0.006 +ATOM 247 CA ARG A 129 25.033 -12.086 13.937 0.005 +ATOM 248 CB ARG A 129 24.240 -14.580 12.448 0.001 +ATOM 249 CA ASP A 130 28.641 -11.147 14.719 0.006 +ATOM 250 CB ASP A 130 29.638 -12.178 13.764 0.002 +ATOM 251 CA ALA A 131 28.015 -7.454 15.304 0.078 +ATOM 252 CB ALA A 131 27.629 -7.046 14.827 0.005 +ATOM 253 CA GLU A 132 25.974 -8.136 18.331 0.083 +ATOM 254 CB GLU A 132 23.937 -8.995 18.072 0.019 +ATOM 255 CA ALA A 133 28.334 -10.890 19.369 0.024 +ATOM 256 CB ALA A 133 28.486 -11.557 19.049 0.012 +ATOM 257 CA ASN A 134 31.152 -8.312 19.652 0.032 +ATOM 258 CB ASN A 134 31.867 -9.393 18.563 0.007 +ATOM 259 CA ALA A 135 28.920 -5.360 20.574 0.036 +ATOM 260 CB ALA A 135 28.224 -5.450 20.782 0.026 +ATOM 261 CA GLU A 136 30.905 -4.769 23.689 0.055 +ATOM 262 CB GLU A 136 31.255 -6.347 25.202 0.024 +ATOM 263 CA ALA A 137 34.161 -5.455 21.871 0.015 +ATOM 264 CB ALA A 137 34.365 -6.113 21.577 0.024 +ATOM 265 CA ASP A 138 33.238 -2.736 19.372 0.014 +ATOM 266 CB ASP A 138 32.683 -3.627 18.051 0.006 +ATOM 267 CA ARG A 139 32.488 -0.583 22.410 0.005 +ATOM 268 CB ARG A 139 30.550 0.545 24.459 0.001 +ATOM 269 CA LYS A 140 36.005 -1.076 23.745 0.009 +ATOM 270 CB LYS A 140 36.267 -2.375 25.933 0.006 +ATOM 271 CA PHE A 141 37.621 -0.956 20.292 0.067 +ATOM 272 CB PHE A 141 38.061 -0.323 18.100 0.005 +ATOM 273 CA GLU A 142 36.087 2.399 19.660 0.039 +ATOM 274 CB GLU A 142 33.960 2.951 19.994 0.038 +ATOM 275 CA GLU A 143 36.797 3.371 23.291 0.006 +ATOM 276 CB GLU A 143 36.262 2.798 25.403 0.002 +ATOM 277 CA LEU A 144 40.524 3.240 22.647 0.001 +ATOM 278 CB LEU A 144 41.838 1.859 22.263 0.006 +ATOM 279 CA VAL A 145 40.037 4.965 19.278 0.002 +ATOM 280 CB VAL A 145 39.880 4.541 17.927 0.004 +ATOM 281 CA GLN A 146 38.559 8.118 20.814 0.008 +ATOM 282 CB GLN A 146 36.817 9.150 21.791 0.003 +ATOM 283 CA THR A 147 40.883 8.047 23.858 0.032 +ATOM 284 CB THR A 147 41.608 7.126 24.645 0.006 +ATOM 285 CA ARG A 148 44.065 8.021 21.806 0.024 +ATOM 286 CB ARG A 148 44.425 6.276 19.377 0.007 +ATOM 287 CA ASN A 149 42.579 10.125 19.059 0.016 +ATOM 288 CB ASN A 149 41.898 9.564 17.589 0.009 +ATOM 289 CA GLN A 150 42.286 12.871 21.652 0.007 +ATOM 290 CB GLN A 150 40.512 12.402 22.924 0.000 +ATOM 291 CA GLY A 151 45.944 12.391 22.516 0.003 +ATOM 292 CA ASP A 152 47.042 12.757 18.896 0.003 +ATOM 293 CB ASP A 152 47.147 12.324 17.232 0.002 +ATOM 294 CA HIS A 153 45.233 16.106 19.056 0.004 +ATOM 295 CB HIS A 153 44.012 17.756 19.512 0.001 +ATOM 296 CA LEU A 154 47.079 16.733 22.309 0.002 +ATOM 297 CB LEU A 154 46.853 16.395 24.200 0.002 +ATOM 298 CA LEU A 155 50.353 15.615 20.737 0.003 +ATOM 299 CB LEU A 155 51.656 14.246 20.290 0.002 +ATOM 300 CA HIS A 156 49.748 17.712 17.612 0.006 +ATOM 301 CB HIS A 156 49.388 17.966 15.543 0.001 +ATOM 302 CA SER A 157 48.451 20.733 19.508 0.005 +ATOM 303 CB SER A 157 47.359 20.761 19.780 0.004 +ATOM 304 CA THR A 158 51.230 20.695 22.073 0.008 +ATOM 305 CB THR A 158 51.609 20.900 23.397 0.018 +ATOM 306 CA ARG A 159 54.009 19.825 19.655 0.122 +ATOM 307 CB ARG A 159 55.140 17.049 19.114 0.005 +ATOM 308 CA LYS A 160 53.693 23.070 17.805 0.088 +ATOM 309 CB LYS A 160 51.407 23.761 17.189 0.058 +ATOM 310 CA GLN A 161 52.143 24.954 20.776 0.013 +ATOM 311 CB GLN A 161 50.135 24.792 21.716 0.002 +ATOM 312 CA VAL A 162 55.472 24.842 22.654 0.047 +ATOM 313 CB VAL A 162 56.261 23.691 22.817 0.006 +ATOM 314 CA GLU A 163 57.344 25.732 19.510 0.059 +ATOM 315 CB GLU A 163 57.164 25.644 17.302 0.043 +ATOM 316 CA GLU A 164 55.372 28.923 19.185 0.020 +ATOM 317 CB GLU A 164 53.275 29.427 18.693 0.009 +ATOM 318 CA ALA A 165 56.035 29.723 22.807 0.005 +ATOM 319 CB ALA A 165 55.849 29.300 23.420 0.025 +ATOM 320 CA GLY A 166 59.741 29.606 21.969 0.005 +ATOM 321 CA ASP A 167 61.623 31.779 24.384 0.009 +ATOM 322 CB ASP A 167 63.019 32.323 23.586 0.002 +ATOM 323 CA LYS A 168 58.314 32.497 26.134 0.001 +ATOM 324 CB LYS A 168 56.463 33.757 24.920 0.003 +ATOM 325 CA LEU A 169 58.386 29.016 27.706 0.001 +ATOM 326 CB LEU A 169 57.772 27.228 27.243 0.003 +ATOM 327 CA PRO A 170 60.452 28.177 30.791 0.001 +ATOM 328 CB PRO A 170 59.464 28.791 31.406 0.001 +ATOM 329 CA ALA A 171 63.270 25.707 30.263 0.006 +ATOM 330 CB ALA A 171 63.997 25.891 30.339 0.005 +ATOM 331 CA ASP A 172 62.203 23.660 33.254 0.005 +ATOM 332 CB ASP A 172 62.822 24.226 34.782 0.002 +ATOM 333 CA ASP A 173 58.708 23.616 31.763 0.003 +ATOM 334 CB ASP A 173 57.858 24.927 32.459 0.000 +ATOM 335 CA LYS A 174 60.009 22.846 28.267 0.001 +ATOM 336 CB LYS A 174 61.073 23.217 25.991 0.001 +ATOM 337 CA THR A 175 61.984 19.864 29.475 0.003 +ATOM 338 CB THR A 175 63.184 19.894 30.188 0.000 +ATOM 339 CA ALA A 176 59.069 18.234 31.300 0.005 +ATOM 340 CB ALA A 176 58.721 18.459 31.923 0.016 +ATOM 341 CA ILE A 177 56.767 18.726 28.306 0.008 +ATOM 342 CB ILE A 177 56.170 20.178 29.097 0.002 +ATOM 343 CA GLU A 178 59.333 17.365 25.840 0.005 +ATOM 344 CB GLU A 178 60.298 18.835 24.394 0.001 +ATOM 345 CA SER A 179 59.616 14.205 27.920 0.002 +ATOM 346 CB SER A 179 60.366 14.279 28.809 0.009 +ATOM 347 CA ALA A 180 55.864 13.990 28.261 0.000 +ATOM 348 CB ALA A 180 55.434 14.457 28.669 0.000 +ATOM 349 CA LEU A 181 55.448 14.486 24.539 0.001 +ATOM 350 CB LEU A 181 54.999 16.230 23.798 0.000 +ATOM 351 CA THR A 182 57.899 11.663 23.844 0.001 +ATOM 352 CB THR A 182 59.274 11.666 23.858 0.001 +ATOM 353 CA ALA A 183 56.086 9.340 26.230 0.001 +ATOM 354 CB ALA A 183 56.034 9.482 26.954 0.009 +ATOM 355 CA LEU A 184 52.778 10.225 24.625 0.001 +ATOM 356 CB LEU A 184 51.203 11.340 24.517 0.001 +ATOM 357 CA GLU A 185 54.140 9.503 21.149 0.002 +ATOM 358 CB GLU A 185 55.394 10.193 19.426 0.001 +ATOM 359 CA THR A 186 55.311 6.135 22.408 0.004 +ATOM 360 CB THR A 186 56.472 5.761 23.105 0.001 +ATOM 361 CA ALA A 187 51.997 5.621 24.161 0.006 +ATOM 362 CB ALA A 187 51.750 6.018 24.737 0.005 +ATOM 363 CA LEU A 188 50.169 6.430 20.916 0.002 +ATOM 364 CB LEU A 188 49.504 8.261 20.717 0.006 +ATOM 365 CA LYS A 189 52.086 3.653 19.166 0.001 +ATOM 366 CB LYS A 189 54.203 4.544 18.093 0.001 +ATOM 367 CA GLY A 190 50.438 0.860 21.194 0.001 +ATOM 368 CA GLU A 191 47.100 -0.473 22.360 0.002 +ATOM 369 CB GLU A 191 46.547 -1.388 20.346 0.003 +ATOM 370 CA ASP A 192 46.779 0.304 26.072 0.006 +ATOM 371 CB ASP A 192 47.513 0.136 27.595 0.002 +ATOM 372 CA LYS A 193 44.210 3.051 26.583 0.008 +ATOM 373 CB LYS A 193 41.750 3.409 27.143 0.003 +ATOM 374 CA ALA A 194 45.219 3.473 30.219 0.002 +ATOM 375 CB ALA A 194 45.192 2.946 30.735 0.002 +ATOM 376 CA ALA A 195 48.795 4.042 29.149 0.001 +ATOM 377 CB ALA A 195 49.231 3.545 28.808 0.003 +ATOM 378 CA ILE A 196 47.638 6.634 26.638 0.003 +ATOM 379 CB ILE A 196 47.114 5.939 25.089 0.003 +ATOM 380 CA GLU A 197 45.402 8.165 29.307 0.005 +ATOM 381 CB GLU A 197 43.402 7.209 29.640 0.002 +ATOM 382 CA ALA A 198 48.128 7.852 31.909 0.004 +ATOM 383 CB ALA A 198 48.558 7.256 31.998 0.009 +ATOM 384 CA LYS A 199 50.598 9.687 29.774 0.007 +ATOM 385 CB LYS A 199 52.410 8.273 28.708 0.006 +ATOM 386 CA MET A 200 47.939 12.183 28.602 0.000 +ATOM 387 CB MET A 200 46.343 11.771 27.230 0.000 +ATOM 388 CA GLN A 201 47.485 13.271 32.246 0.002 +ATOM 389 CB GLN A 201 46.921 12.091 34.046 0.001 +ATOM 390 CA GLU A 202 51.248 13.490 32.562 0.001 +ATOM 391 CB GLU A 202 53.360 12.727 32.329 0.004 +ATOM 392 CA LEU A 203 51.151 15.979 29.745 0.000 +ATOM 393 CB LEU A 203 51.122 15.785 27.820 0.001 +ATOM 394 CA ALA A 204 48.300 17.685 31.501 0.003 +ATOM 395 CB ALA A 204 47.631 17.390 31.639 0.001 +ATOM 396 CA GLN A 205 50.275 17.571 34.734 0.003 +ATOM 397 CB GLN A 205 49.614 15.855 35.992 0.002 +ATOM 398 CA VAL A 206 53.077 19.646 33.232 0.000 +ATOM 399 CB VAL A 206 53.887 18.557 32.917 0.008 +ATOM 400 CA SER A 207 51.696 21.948 30.578 0.002 +ATOM 401 CB SER A 207 51.577 21.218 29.715 0.003 +ATOM 402 CA GLN A 208 50.194 24.500 32.978 0.002 +ATOM 403 CB GLN A 208 49.321 24.808 35.040 0.003 +ATOM 404 CA LYS A 209 52.526 27.342 31.957 0.004 +ATOM 405 CB LYS A 209 53.931 29.449 32.065 0.003 +ATOM 406 CA LEU A 210 52.372 26.514 28.284 0.003 +ATOM 407 CB LEU A 210 52.339 25.775 26.513 0.002 +ATOM 408 CA MET A 211 48.579 26.639 28.426 0.006 +ATOM 409 CB MET A 211 47.986 24.637 27.956 0.002 +ATOM 410 CA GLU A 212 48.873 30.064 30.007 0.005 +ATOM 411 CB GLU A 212 50.188 31.397 31.287 0.007 +ATOM 412 CA ILE A 213 51.198 31.094 27.200 0.007 +ATOM 413 CB ILE A 213 52.932 31.141 27.553 0.002 +ATOM 414 CA ALA A 214 49.126 29.265 24.567 0.002 +ATOM 415 CB ALA A 214 48.993 28.527 24.509 0.013 +ATOM 416 CA GLN A 215 45.942 30.938 25.818 0.001 +ATOM 417 CB GLN A 215 44.547 31.962 27.244 0.003 +TER +ATOM 418 CA ASN B 1 35.854 16.893 12.786 0.002 +ATOM 419 CB ASN B 1 35.858 18.421 13.479 0.003 +ATOM 420 CA ARG B 2 36.717 13.302 11.837 0.008 +ATOM 421 CB ARG B 2 35.774 10.987 13.559 0.000 +ATOM 422 CA LEU B 3 40.073 12.736 10.126 0.004 +ATOM 423 CB LEU B 3 41.192 14.003 11.139 0.003 +ATOM 424 CA LEU B 4 40.354 9.749 7.764 0.008 +ATOM 425 CB LEU B 4 38.671 9.379 8.620 0.009 +ATOM 426 CA LEU B 5 43.844 8.868 6.530 0.001 +ATOM 427 CB LEU B 5 44.729 7.654 7.758 0.002 +ATOM 428 CA THR B 6 46.258 8.575 3.583 0.004 +ATOM 429 CB THR B 6 47.196 9.506 3.052 0.008 +ATOM 430 CA GLY B 7 47.188 5.455 1.632 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.70 ENERGY -3.57554E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.002 +ATOM 2 CB VAL A 1 2.615 0.710 -0.172 0.012 +ATOM 3 CA LEU A 2 3.701 -3.819 0.000 0.020 +ATOM 4 CB LEU A 2 2.956 -5.371 -0.951 0.001 +ATOM 5 CA LEU A 3 7.455 -3.845 0.413 0.036 +ATOM 6 CB LEU A 3 8.057 -4.620 -1.113 0.002 +ATOM 7 CA LEU A 4 10.143 -1.137 0.350 0.002 +ATOM 8 CB LEU A 4 9.794 -0.037 1.925 0.004 +ATOM 9 CA ASP A 5 13.591 -1.419 -1.215 0.004 +ATOM 10 CB ASP A 5 13.401 -0.959 -2.873 0.008 +ATOM 11 CA VAL A 6 16.017 -1.007 1.727 0.001 +ATOM 12 CB VAL A 6 15.209 -1.469 2.782 0.004 +ATOM 13 CA THR A 7 19.740 -1.074 2.483 0.003 +ATOM 14 CB THR A 7 20.495 0.042 2.844 0.003 +ATOM 15 CA PRO A 8 20.283 -4.171 4.637 0.004 +ATOM 16 CB PRO A 8 20.792 -4.704 3.504 0.002 +ATOM 17 CA LEU A 9 23.644 -3.089 6.084 0.001 +ATOM 18 CB LEU A 9 24.661 -4.730 6.376 0.002 +ATOM 19 CA SER A 10 25.333 0.196 6.938 0.003 +ATOM 20 CB SER A 10 25.345 0.343 8.065 0.000 +ATOM 21 CA LEU A 11 27.205 2.041 4.198 0.003 +ATOM 22 CB LEU A 11 26.347 1.489 2.568 0.001 +ATOM 23 CA GLY A 12 30.687 3.233 5.277 0.002 +ATOM 24 CA ILE A 13 34.049 5.038 5.391 0.013 +ATOM 25 CB ILE A 13 33.470 6.402 6.368 0.002 +ATOM 26 CA GLU A 14 37.323 4.555 7.341 0.018 +ATOM 27 CB GLU A 14 39.096 3.125 7.458 0.020 +ATOM 28 CA THR A 15 38.931 5.903 10.489 0.005 +ATOM 29 CB THR A 15 38.621 6.251 11.765 0.019 +ATOM 30 CA MET A 16 42.317 7.200 11.595 0.001 +ATOM 31 CB MET A 16 42.801 9.147 12.457 0.007 +ATOM 32 CA GLY A 17 42.959 4.174 13.766 0.001 +ATOM 33 CA GLY A 18 40.448 1.846 12.085 0.005 +ATOM 34 CA VAL A 19 36.766 2.643 12.664 0.013 +ATOM 35 CB VAL A 19 36.174 3.419 13.705 0.006 +ATOM 36 CA MET A 20 34.110 2.760 9.913 0.005 +ATOM 37 CB MET A 20 32.267 1.809 9.231 0.007 +ATOM 38 CA THR A 21 31.914 5.777 10.640 0.003 +ATOM 39 CB THR A 21 30.867 6.385 11.237 0.021 +ATOM 40 CA THR A 22 28.698 5.228 8.671 0.001 +ATOM 41 CB THR A 22 27.655 4.602 9.326 0.004 +ATOM 42 CA LEU A 23 27.224 7.587 6.115 0.002 +ATOM 43 CB LEU A 23 28.688 8.567 5.315 0.003 +ATOM 44 CA ILE A 24 24.360 5.193 5.365 0.002 +ATOM 45 CB ILE A 24 23.804 5.483 3.709 0.006 +ATOM 46 CA ALA A 25 22.381 3.525 8.164 0.002 +ATOM 47 CB ALA A 25 22.101 4.019 8.659 0.004 +ATOM 48 CA LYS A 26 20.696 0.126 8.688 0.004 +ATOM 49 CB LYS A 26 20.643 -1.944 10.194 0.003 +ATOM 50 CA ASN A 27 17.414 -0.530 6.927 0.002 +ATOM 51 CB ASN A 27 17.112 -1.779 7.998 0.003 +ATOM 52 CA THR A 28 17.478 2.868 5.211 0.003 +ATOM 53 CB THR A 28 18.437 3.854 5.435 0.004 +ATOM 54 CA THR A 29 15.126 3.190 2.251 0.013 +ATOM 55 CB THR A 29 13.786 3.501 2.522 0.004 +ATOM 56 CA ILE A 30 16.656 3.666 -1.187 0.004 +ATOM 57 CB ILE A 30 17.723 2.344 -1.738 0.002 +ATOM 58 CA PRO A 31 16.698 6.993 -3.090 0.001 +ATOM 59 CB PRO A 31 15.711 6.687 -3.970 0.001 +ATOM 60 CA THR A 32 19.228 8.309 -0.573 0.005 +ATOM 61 CB THR A 32 19.338 7.532 0.542 0.007 +ATOM 62 CA LYS A 33 21.807 11.104 -0.586 0.005 +ATOM 63 CB LYS A 33 22.630 12.810 -2.290 0.001 +ATOM 64 CA HIS A 34 23.787 11.310 2.658 0.003 +ATOM 65 CB HIS A 34 22.316 10.297 3.813 0.005 +ATOM 66 CA SER A 35 26.683 13.609 3.518 0.016 +ATOM 67 CB SER A 35 26.676 14.275 2.600 0.008 +ATOM 68 CA GLN A 36 29.691 14.093 5.802 0.017 +ATOM 69 CB GLN A 36 29.986 13.119 7.829 0.002 +ATOM 70 CA VAL A 37 32.545 16.496 6.589 0.009 +ATOM 71 CB VAL A 37 32.829 17.855 6.323 0.015 +ATOM 72 CA PHE A 38 35.825 14.740 7.415 0.009 +ATOM 73 CB PHE A 38 34.784 12.888 6.501 0.005 +ATOM 74 CA SER A 39 39.374 16.045 7.187 0.002 +ATOM 75 CB SER A 39 39.767 17.099 7.188 0.004 +ATOM 76 CA THR A 40 42.976 15.077 6.506 0.009 +ATOM 77 CB THR A 40 43.932 15.945 5.936 0.001 +ATOM 78 CA ALA A 41 44.924 13.729 9.478 0.053 +ATOM 79 CB ALA A 41 44.789 13.003 9.443 0.081 +ATOM 80 CA GLU A 42 48.373 15.284 9.032 0.044 +ATOM 81 CB GLU A 42 49.612 13.844 8.089 0.016 +ATOM 82 CA ASP A 43 50.410 18.384 8.178 0.001 +ATOM 83 CB ASP A 43 50.514 19.027 9.757 0.008 +ATOM 84 CA ASN A 44 50.706 18.493 4.389 0.001 +ATOM 85 CB ASN A 44 52.052 19.164 3.664 0.007 +ATOM 86 CA GLN A 45 48.598 15.370 3.800 0.008 +ATOM 87 CB GLN A 45 47.464 13.585 4.660 0.000 +ATOM 88 CA SER A 46 49.032 15.672 0.047 0.006 +ATOM 89 CB SER A 46 49.564 15.669 -0.961 0.002 +ATOM 90 CA ALA A 47 46.213 13.383 -1.063 0.003 +ATOM 91 CB ALA A 47 46.331 13.437 -1.786 0.008 +ATOM 92 CA VAL A 48 45.317 9.688 -1.127 0.001 +ATOM 93 CB VAL A 48 44.660 10.228 0.023 0.012 +ATOM 94 CA SER A 49 42.581 7.694 0.632 0.012 +ATOM 95 CB SER A 49 43.131 6.796 1.114 0.006 +ATOM 96 CA ILE A 50 39.079 6.173 0.623 0.023 +ATOM 97 CB ILE A 50 37.999 7.469 0.110 0.001 +ATOM 98 CA HIS A 51 37.997 2.578 1.412 0.033 +ATOM 99 CB HIS A 51 38.522 0.919 2.681 0.008 +ATOM 100 CA VAL A 52 34.267 1.813 1.281 0.007 +ATOM 101 CB VAL A 52 33.263 2.408 0.510 0.010 +ATOM 102 CA LEU A 53 32.705 -0.620 3.722 0.004 +ATOM 103 CB LEU A 53 34.116 -1.128 4.942 0.003 +ATOM 104 CA GLN A 54 29.274 -2.290 3.884 0.009 +ATOM 105 CB GLN A 54 27.856 -3.821 2.978 0.007 +ATOM 106 CA GLY A 55 28.456 -2.690 7.579 0.002 +ATOM 107 CA GLU A 56 27.804 -3.292 11.249 0.004 +ATOM 108 CB GLU A 56 25.575 -2.936 11.142 0.001 +ATOM 109 CA ARG A 57 31.293 -3.517 12.748 0.006 +ATOM 110 CB ARG A 57 32.139 -6.156 13.982 0.000 +ATOM 111 CA LYS A 58 33.089 -0.534 14.228 0.011 +ATOM 112 CB LYS A 58 31.219 -0.306 15.927 0.001 +ATOM 113 CA ARG A 59 36.506 -2.044 13.485 0.007 +ATOM 114 CB ARG A 59 38.628 -3.597 14.989 0.000 +ATOM 115 CA ALA A 60 36.707 -1.303 9.763 0.006 +ATOM 116 CB ALA A 60 37.077 -0.731 9.468 0.005 +ATOM 117 CA ALA A 61 38.576 -4.546 9.111 0.004 +ATOM 118 CB ALA A 61 39.223 -4.411 9.413 0.001 +ATOM 119 CA ASP A 62 35.525 -6.424 10.337 0.003 +ATOM 120 CB ASP A 62 36.034 -6.595 11.960 0.001 +ATOM 121 CA ASN A 63 33.304 -4.921 7.656 0.005 +ATOM 122 CB ASN A 63 32.681 -3.656 8.568 0.003 +ATOM 123 CA LYS A 64 33.215 -5.888 3.996 0.004 +ATOM 124 CB LYS A 64 32.371 -6.985 1.857 0.002 +ATOM 125 CA SER A 65 35.354 -3.507 1.949 0.002 +ATOM 126 CB SER A 65 36.427 -3.604 1.597 0.006 +ATOM 127 CA LEU A 66 33.354 -2.665 -1.186 0.002 +ATOM 128 CB LEU A 66 31.502 -2.632 -0.569 0.004 +ATOM 129 CA GLY A 67 36.221 -0.739 -2.827 0.000 +ATOM 130 CA GLN A 68 39.001 1.838 -2.729 0.003 +ATOM 131 CB GLN A 68 40.768 1.831 -1.362 0.001 +ATOM 132 CA PHE A 69 39.356 5.530 -3.613 0.002 +ATOM 133 CB PHE A 69 37.694 6.913 -4.373 0.002 +ATOM 134 CA ASN A 70 41.895 8.312 -4.061 0.003 +ATOM 135 CB ASN A 70 43.286 7.445 -3.636 0.001 +ATOM 136 CA LEU A 71 41.330 12.032 -4.604 0.004 +ATOM 137 CB LEU A 71 40.407 13.632 -3.995 0.000 +ATOM 138 CA ASP A 72 44.614 13.941 -4.853 0.016 +ATOM 139 CB ASP A 72 45.471 13.411 -6.255 0.001 +ATOM 140 CA GLY A 73 46.101 17.437 -5.050 0.001 +ATOM 141 CA ILE A 74 45.372 18.982 -1.614 0.005 +ATOM 142 CB ILE A 74 46.180 18.588 -0.110 0.003 +ATOM 143 CA ASN A 75 46.991 22.393 -1.163 0.004 +ATOM 144 CB ASN A 75 46.288 23.047 -2.548 0.004 +ATOM 145 CA PRO A 76 49.313 22.334 1.838 0.005 +ATOM 146 CB PRO A 76 50.069 22.932 0.896 0.005 +ATOM 147 CA ALA A 77 47.339 22.923 5.011 0.005 +ATOM 148 CB ALA A 77 46.625 22.947 4.885 0.009 +ATOM 149 CA PRO A 78 47.557 22.125 8.702 0.017 +ATOM 150 CB PRO A 78 47.271 23.412 8.771 0.003 +ATOM 151 CA ARG A 79 45.794 19.091 10.135 0.008 +ATOM 152 CB ARG A 79 45.762 17.189 12.523 0.001 +ATOM 153 CA GLY A 80 42.022 19.003 10.273 0.001 +ATOM 154 CA MET A 81 41.553 22.069 8.034 0.006 +ATOM 155 CB MET A 81 42.511 23.899 8.680 0.001 +ATOM 156 CA PRO A 82 40.822 20.635 4.595 0.005 +ATOM 157 CB PRO A 82 42.135 20.465 4.536 0.000 +ATOM 158 CA GLN A 83 37.102 19.841 4.385 0.011 +ATOM 159 CB GLN A 83 36.366 21.977 4.115 0.003 +ATOM 160 CA ILE A 84 36.572 17.640 1.339 0.008 +ATOM 161 CB ILE A 84 37.892 16.451 1.112 0.003 +ATOM 162 CA GLU A 85 32.923 16.833 0.673 0.003 +ATOM 163 CB GLU A 85 30.872 17.663 0.262 0.015 +ATOM 164 CA VAL A 86 31.087 13.490 0.748 0.004 +ATOM 165 CB VAL A 86 31.651 12.274 0.312 0.006 +ATOM 166 CA THR A 87 27.873 12.004 -0.654 0.015 +ATOM 167 CB THR A 87 27.267 12.942 -1.453 0.019 +ATOM 168 CA PHE A 88 26.990 8.324 -0.406 0.020 +ATOM 169 CB PHE A 88 28.516 6.946 0.679 0.003 +ATOM 170 CA ASP A 89 24.250 8.266 -3.069 0.001 +ATOM 171 CB ASP A 89 23.646 9.246 -4.312 0.003 +ATOM 172 CA ILE A 90 22.107 5.251 -3.779 0.000 +ATOM 173 CB ILE A 90 22.233 4.031 -2.531 0.001 +ATOM 174 CA ASP A 91 19.850 5.675 -6.798 0.003 +ATOM 175 CB ASP A 91 20.643 5.114 -8.225 0.007 +ATOM 176 CA ALA A 92 16.593 3.897 -7.641 0.003 +ATOM 177 CB ALA A 92 16.091 4.197 -8.096 0.002 +ATOM 178 CA ASP A 93 18.392 1.119 -9.533 0.001 +ATOM 179 CB ASP A 93 18.505 1.656 -11.162 0.002 +ATOM 180 CA GLY A 94 20.302 0.129 -6.401 0.000 +ATOM 181 CA ILE A 95 23.436 2.003 -7.475 0.003 +ATOM 182 CB ILE A 95 23.776 1.764 -9.196 0.004 +ATOM 183 CA LEU A 96 25.973 3.223 -4.886 0.009 +ATOM 184 CB LEU A 96 26.909 3.193 -3.186 0.001 +ATOM 185 CA HIS A 97 27.808 6.343 -6.117 0.008 +ATOM 186 CB HIS A 97 26.623 6.600 -7.889 0.007 +ATOM 187 CA VAL A 98 30.638 7.830 -4.030 0.003 +ATOM 188 CB VAL A 98 31.431 7.315 -3.016 0.013 +ATOM 189 CA SER A 99 32.218 11.268 -4.457 0.001 +ATOM 190 CB SER A 99 31.683 12.005 -5.142 0.004 +ATOM 191 CA ALA A 100 34.999 13.675 -3.561 0.003 +ATOM 192 CB ALA A 100 35.600 13.836 -4.002 0.010 +ATOM 193 CA LYS A 101 35.351 17.437 -3.065 0.009 +ATOM 194 CB LYS A 101 33.335 18.353 -4.306 0.007 +ATOM 195 CA ASP A 102 36.118 21.131 -3.594 0.005 +ATOM 196 CB ASP A 102 36.850 22.639 -3.912 0.001 +ATOM 197 CA LYS A 103 35.688 23.556 -0.702 0.010 +ATOM 198 CB LYS A 103 33.869 22.204 0.435 0.003 +ATOM 199 CA ASN A 104 39.196 24.532 -1.825 0.004 +ATOM 200 CB ASN A 104 40.897 24.846 -1.703 0.007 +ATOM 201 CA SER A 105 40.522 23.115 -5.098 0.007 +ATOM 202 CB SER A 105 41.268 22.510 -5.696 0.017 +ATOM 203 CA GLY A 106 37.786 21.914 -7.415 0.002 +ATOM 204 CA LYS A 107 38.804 18.224 -7.409 0.010 +ATOM 205 CB LYS A 107 41.255 18.477 -8.033 0.005 +ATOM 206 CA GLU A 108 36.197 15.507 -7.881 0.015 +ATOM 207 CB GLU A 108 34.015 15.012 -7.669 0.002 +ATOM 208 CA GLN A 109 36.781 11.760 -7.530 0.013 +ATOM 209 CB GLN A 109 38.724 11.234 -8.433 0.001 +ATOM 210 CA LYS A 110 34.140 9.151 -8.298 0.002 +ATOM 211 CB LYS A 110 31.859 10.100 -8.920 0.007 +ATOM 212 CA ILE A 111 33.538 5.504 -7.352 0.002 +ATOM 213 CB ILE A 111 34.063 4.501 -6.004 0.006 +ATOM 214 CA THR A 112 30.428 3.671 -8.584 0.000 +ATOM 215 CB THR A 112 29.655 4.134 -9.647 0.000 +ATOM 216 CA ILE A 113 29.334 0.329 -7.213 0.004 +ATOM 217 CB ILE A 113 30.091 0.363 -5.625 0.008 +ATOM 218 CA LYS A 114 26.799 -2.150 -8.604 0.005 +ATOM 219 CB LYS A 114 27.956 -3.884 -10.053 0.005 +ATOM 220 CA ALA A 115 23.696 -2.991 -6.548 0.002 +ATOM 221 CB ALA A 115 23.126 -2.762 -6.937 0.003 +ATOM 222 CA SER A 116 24.706 -6.666 -6.586 0.002 +ATOM 223 CB SER A 116 25.102 -7.056 -7.593 0.001 +ATOM 224 CA SER A 117 28.041 -5.858 -4.916 0.002 +ATOM 225 CB SER A 117 28.734 -5.225 -5.518 0.002 +ATOM 226 CA GLY A 118 28.330 -6.222 -1.144 0.001 +ATOM 227 CA LEU A 119 27.579 -9.133 1.165 0.004 +ATOM 228 CB LEU A 119 28.322 -8.926 2.922 0.004 +ATOM 229 CA ASN A 120 25.091 -11.867 0.244 0.060 +ATOM 230 CB ASN A 120 25.501 -13.504 0.372 0.006 +ATOM 231 CA GLU A 121 22.010 -12.134 2.380 0.038 +ATOM 232 CB GLU A 121 20.260 -13.009 1.521 0.019 +ATOM 233 CA ASP A 122 23.523 -14.922 4.430 0.033 +ATOM 234 CB ASP A 122 22.936 -16.481 3.978 0.007 +ATOM 235 CA GLU A 123 26.685 -12.896 5.001 0.016 +ATOM 236 CB GLU A 123 27.879 -13.234 3.082 0.010 +ATOM 237 CA ILE A 124 24.469 -9.910 5.724 0.025 +ATOM 238 CB ILE A 124 23.131 -9.479 4.611 0.002 +ATOM 239 CA GLN A 125 22.785 -11.947 8.398 0.022 +ATOM 240 CB GLN A 125 21.558 -13.705 8.171 0.020 +ATOM 241 CA LYS A 126 26.257 -12.868 9.623 0.011 +ATOM 242 CB LYS A 126 28.609 -13.969 9.512 0.001 +ATOM 243 CA MET A 127 27.134 -9.175 9.686 0.035 +ATOM 244 CB MET A 127 29.209 -9.511 9.577 0.006 +ATOM 245 CA VAL A 128 24.354 -8.782 12.203 0.000 +ATOM 246 CB VAL A 128 22.929 -8.597 12.025 0.004 +ATOM 247 CA ARG A 129 25.034 -12.097 13.927 0.004 +ATOM 248 CB ARG A 129 24.242 -14.595 12.425 0.001 +ATOM 249 CA ASP A 130 28.646 -11.156 14.703 0.002 +ATOM 250 CB ASP A 130 29.642 -12.195 13.750 0.002 +ATOM 251 CA ALA A 131 28.016 -7.469 15.301 0.066 +ATOM 252 CB ALA A 131 27.636 -7.067 14.818 0.003 +ATOM 253 CA GLU A 132 25.934 -8.185 18.305 0.059 +ATOM 254 CB GLU A 132 23.952 -9.017 18.060 0.011 +ATOM 255 CA ALA A 133 28.335 -10.896 19.342 0.019 +ATOM 256 CB ALA A 133 28.496 -11.569 19.035 0.017 +ATOM 257 CA ASN A 134 31.154 -8.320 19.650 0.015 +ATOM 258 CB ASN A 134 31.877 -9.414 18.547 0.005 +ATOM 259 CA ALA A 135 28.929 -5.371 20.566 0.026 +ATOM 260 CB ALA A 135 28.241 -5.469 20.772 0.019 +ATOM 261 CA GLU A 136 30.906 -4.833 23.704 0.039 +ATOM 262 CB GLU A 136 31.257 -6.370 25.179 0.015 +ATOM 263 CA ALA A 137 34.159 -5.483 21.853 0.011 +ATOM 264 CB ALA A 137 34.358 -6.131 21.576 0.021 +ATOM 265 CA ASP A 138 33.245 -2.762 19.354 0.010 +ATOM 266 CB ASP A 138 32.690 -3.644 18.040 0.005 +ATOM 267 CA ARG A 139 32.498 -0.607 22.402 0.004 +ATOM 268 CB ARG A 139 30.554 0.521 24.456 0.002 +ATOM 269 CA LYS A 140 36.013 -1.108 23.744 0.005 +ATOM 270 CB LYS A 140 36.270 -2.409 25.921 0.006 +ATOM 271 CA PHE A 141 37.616 -0.957 20.288 0.053 +ATOM 272 CB PHE A 141 38.061 -0.338 18.100 0.003 +ATOM 273 CA GLU A 142 36.049 2.360 19.661 0.033 +ATOM 274 CB GLU A 142 33.976 2.916 19.994 0.026 +ATOM 275 CA GLU A 143 36.806 3.348 23.286 0.006 +ATOM 276 CB GLU A 143 36.264 2.769 25.407 0.001 +ATOM 277 CA LEU A 144 40.529 3.220 22.646 0.002 +ATOM 278 CB LEU A 144 41.835 1.837 22.267 0.005 +ATOM 279 CA VAL A 145 40.032 4.941 19.287 0.002 +ATOM 280 CB VAL A 145 39.880 4.524 17.935 0.004 +ATOM 281 CA GLN A 146 38.562 8.095 20.819 0.007 +ATOM 282 CB GLN A 146 36.816 9.124 21.804 0.003 +ATOM 283 CA THR A 147 40.892 8.027 23.854 0.033 +ATOM 284 CB THR A 147 41.616 7.095 24.647 0.005 +ATOM 285 CA ARG A 148 44.060 7.968 21.795 0.023 +ATOM 286 CB ARG A 148 44.422 6.255 19.389 0.006 +ATOM 287 CA ASN A 149 42.583 10.113 19.064 0.016 +ATOM 288 CB ASN A 149 41.907 9.544 17.606 0.008 +ATOM 289 CA GLN A 150 42.304 12.854 21.659 0.006 +ATOM 290 CB GLN A 150 40.515 12.378 22.938 0.000 +ATOM 291 CA GLY A 151 45.944 12.368 22.528 0.003 +ATOM 292 CA ASP A 152 47.045 12.736 18.921 0.002 +ATOM 293 CB ASP A 152 47.149 12.303 17.248 0.002 +ATOM 294 CA HIS A 153 45.231 16.084 19.072 0.004 +ATOM 295 CB HIS A 153 44.015 17.736 19.530 0.001 +ATOM 296 CA LEU A 154 47.082 16.710 22.318 0.002 +ATOM 297 CB LEU A 154 46.852 16.367 24.217 0.002 +ATOM 298 CA LEU A 155 50.354 15.590 20.756 0.003 +ATOM 299 CB LEU A 155 51.657 14.222 20.310 0.002 +ATOM 300 CA HIS A 156 49.753 17.691 17.642 0.006 +ATOM 301 CB HIS A 156 49.393 17.950 15.565 0.001 +ATOM 302 CA SER A 157 48.458 20.714 19.536 0.004 +ATOM 303 CB SER A 157 47.363 20.736 19.808 0.003 +ATOM 304 CA THR A 158 51.229 20.661 22.104 0.005 +ATOM 305 CB THR A 158 51.608 20.862 23.416 0.016 +ATOM 306 CA ARG A 159 54.013 19.825 19.678 0.093 +ATOM 307 CB ARG A 159 55.148 17.025 19.129 0.004 +ATOM 308 CA LYS A 160 53.639 23.052 17.805 0.055 +ATOM 309 CB LYS A 160 51.431 23.736 17.217 0.037 +ATOM 310 CA GLN A 161 52.152 24.926 20.816 0.013 +ATOM 311 CB GLN A 161 50.139 24.767 21.749 0.002 +ATOM 312 CA VAL A 162 55.492 24.821 22.667 0.037 +ATOM 313 CB VAL A 162 56.270 23.662 22.843 0.004 +ATOM 314 CA GLU A 163 57.337 25.710 19.515 0.049 +ATOM 315 CB GLU A 163 57.161 25.623 17.350 0.032 +ATOM 316 CA GLU A 164 55.349 28.892 19.216 0.017 +ATOM 317 CB GLU A 164 53.284 29.403 18.730 0.004 +ATOM 318 CA ALA A 165 56.042 29.692 22.838 0.007 +ATOM 319 CB ALA A 165 55.861 29.277 23.441 0.027 +ATOM 320 CA GLY A 166 59.749 29.575 22.004 0.003 +ATOM 321 CA ASP A 167 61.633 31.757 24.426 0.011 +ATOM 322 CB ASP A 167 63.026 32.295 23.623 0.002 +ATOM 323 CA LYS A 168 58.327 32.465 26.178 0.001 +ATOM 324 CB LYS A 168 56.466 33.732 24.965 0.003 +ATOM 325 CA LEU A 169 58.385 28.985 27.736 0.001 +ATOM 326 CB LEU A 169 57.774 27.201 27.278 0.003 +ATOM 327 CA PRO A 170 60.457 28.137 30.828 0.003 +ATOM 328 CB PRO A 170 59.469 28.756 31.441 0.001 +ATOM 329 CA ALA A 171 63.275 25.672 30.285 0.006 +ATOM 330 CB ALA A 171 64.006 25.851 30.370 0.005 +ATOM 331 CA ASP A 172 62.209 23.615 33.276 0.005 +ATOM 332 CB ASP A 172 62.829 24.186 34.810 0.002 +ATOM 333 CA ASP A 173 58.721 23.582 31.798 0.002 +ATOM 334 CB ASP A 173 57.862 24.888 32.487 0.000 +ATOM 335 CA LYS A 174 60.007 22.811 28.293 0.001 +ATOM 336 CB LYS A 174 61.076 23.185 26.018 0.001 +ATOM 337 CA THR A 175 61.987 19.832 29.494 0.002 +ATOM 338 CB THR A 175 63.188 19.857 30.211 0.000 +ATOM 339 CA ALA A 176 59.071 18.204 31.319 0.003 +ATOM 340 CB ALA A 176 58.735 18.425 31.937 0.018 +ATOM 341 CA ILE A 177 56.772 18.699 28.331 0.006 +ATOM 342 CB ILE A 177 56.173 20.142 29.117 0.001 +ATOM 343 CA GLU A 178 59.320 17.338 25.862 0.003 +ATOM 344 CB GLU A 178 60.300 18.809 24.417 0.001 +ATOM 345 CA SER A 179 59.625 14.174 27.940 0.003 +ATOM 346 CB SER A 179 60.374 14.241 28.829 0.007 +ATOM 347 CA ALA A 180 55.868 13.956 28.278 0.000 +ATOM 348 CB ALA A 180 55.437 14.425 28.686 0.000 +ATOM 349 CA LEU A 181 55.449 14.463 24.551 0.002 +ATOM 350 CB LEU A 181 55.002 16.204 23.816 0.000 +ATOM 351 CA THR A 182 57.904 11.637 23.855 0.001 +ATOM 352 CB THR A 182 59.277 11.642 23.872 0.001 +ATOM 353 CA ALA A 183 56.091 9.312 26.242 0.002 +ATOM 354 CB ALA A 183 56.046 9.453 26.965 0.010 +ATOM 355 CA LEU A 184 52.782 10.199 24.629 0.001 +ATOM 356 CB LEU A 184 51.204 11.312 24.529 0.001 +ATOM 357 CA GLU A 185 54.136 9.477 21.167 0.003 +ATOM 358 CB GLU A 185 55.399 10.169 19.436 0.001 +ATOM 359 CA THR A 186 55.321 6.109 22.415 0.004 +ATOM 360 CB THR A 186 56.473 5.733 23.112 0.001 +ATOM 361 CA ALA A 187 52.001 5.604 24.168 0.007 +ATOM 362 CB ALA A 187 51.755 5.992 24.749 0.004 +ATOM 363 CA LEU A 188 50.176 6.411 20.921 0.001 +ATOM 364 CB LEU A 188 49.512 8.239 20.720 0.005 +ATOM 365 CA LYS A 189 52.088 3.633 19.168 0.002 +ATOM 366 CB LYS A 189 54.206 4.524 18.099 0.001 +ATOM 367 CA GLY A 190 50.445 0.840 21.197 0.001 +ATOM 368 CA GLU A 191 47.103 -0.498 22.352 0.002 +ATOM 369 CB GLU A 191 46.552 -1.408 20.347 0.003 +ATOM 370 CA ASP A 192 46.778 0.273 26.067 0.006 +ATOM 371 CB ASP A 192 47.516 0.101 27.594 0.002 +ATOM 372 CA LYS A 193 44.231 3.026 26.582 0.005 +ATOM 373 CB LYS A 193 41.752 3.382 27.147 0.003 +ATOM 374 CA ALA A 194 45.218 3.441 30.224 0.002 +ATOM 375 CB ALA A 194 45.196 2.907 30.736 0.002 +ATOM 376 CA ALA A 195 48.794 4.008 29.154 0.000 +ATOM 377 CB ALA A 195 49.231 3.515 28.813 0.003 +ATOM 378 CA ILE A 196 47.644 6.601 26.639 0.004 +ATOM 379 CB ILE A 196 47.121 5.913 25.093 0.002 +ATOM 380 CA GLU A 197 45.409 8.142 29.316 0.004 +ATOM 381 CB GLU A 197 43.402 7.172 29.646 0.002 +ATOM 382 CA ALA A 198 48.131 7.813 31.926 0.003 +ATOM 383 CB ALA A 198 48.553 7.213 32.005 0.013 +ATOM 384 CA LYS A 199 50.601 9.647 29.766 0.004 +ATOM 385 CB LYS A 199 52.409 8.241 28.708 0.008 +ATOM 386 CA MET A 200 47.946 12.146 28.623 0.000 +ATOM 387 CB MET A 200 46.347 11.738 27.244 0.001 +ATOM 388 CA GLN A 201 47.485 13.240 32.255 0.001 +ATOM 389 CB GLN A 201 46.921 12.054 34.057 0.001 +ATOM 390 CA GLU A 202 51.250 13.450 32.576 0.002 +ATOM 391 CB GLU A 202 53.367 12.685 32.341 0.003 +ATOM 392 CA LEU A 203 51.157 15.939 29.762 0.001 +ATOM 393 CB LEU A 203 51.127 15.753 27.838 0.001 +ATOM 394 CA ALA A 204 48.301 17.656 31.518 0.003 +ATOM 395 CB ALA A 204 47.632 17.355 31.659 0.001 +ATOM 396 CA GLN A 205 50.273 17.529 34.748 0.002 +ATOM 397 CB GLN A 205 49.616 15.809 36.010 0.002 +ATOM 398 CA VAL A 206 53.086 19.603 33.252 0.001 +ATOM 399 CB VAL A 206 53.885 18.515 32.932 0.008 +ATOM 400 CA SER A 207 51.695 21.921 30.605 0.004 +ATOM 401 CB SER A 207 51.577 21.182 29.741 0.002 +ATOM 402 CA GLN A 208 50.198 24.457 32.994 0.001 +ATOM 403 CB GLN A 208 49.322 24.768 35.063 0.003 +ATOM 404 CA LYS A 209 52.527 27.311 31.994 0.003 +ATOM 405 CB LYS A 209 53.931 29.414 32.103 0.003 +ATOM 406 CA LEU A 210 52.368 26.484 28.311 0.002 +ATOM 407 CB LEU A 210 52.345 25.748 26.543 0.001 +ATOM 408 CA MET A 211 48.585 26.595 28.463 0.005 +ATOM 409 CB MET A 211 47.987 24.608 27.986 0.001 +ATOM 410 CA GLU A 212 48.869 30.027 30.036 0.005 +ATOM 411 CB GLU A 212 50.197 31.365 31.327 0.005 +ATOM 412 CA ILE A 213 51.194 31.066 27.243 0.007 +ATOM 413 CB ILE A 213 52.937 31.107 27.594 0.002 +ATOM 414 CA ALA A 214 49.124 29.232 24.606 0.002 +ATOM 415 CB ALA A 214 48.993 28.491 24.549 0.015 +ATOM 416 CA GLN A 215 45.942 30.913 25.847 0.001 +ATOM 417 CB GLN A 215 44.545 31.932 27.280 0.002 +TER +ATOM 418 CA ASN B 1 35.852 16.882 12.804 0.001 +ATOM 419 CB ASN B 1 35.856 18.409 13.499 0.003 +ATOM 420 CA ARG B 2 36.726 13.296 11.855 0.008 +ATOM 421 CB ARG B 2 35.777 10.974 13.571 0.000 +ATOM 422 CA LEU B 3 40.083 12.730 10.145 0.005 +ATOM 423 CB LEU B 3 41.191 13.988 11.152 0.003 +ATOM 424 CA LEU B 4 40.346 9.746 7.780 0.005 +ATOM 425 CB LEU B 4 38.678 9.372 8.621 0.010 +ATOM 426 CA LEU B 5 43.844 8.866 6.537 0.000 +ATOM 427 CB LEU B 5 44.734 7.644 7.767 0.001 +ATOM 428 CA THR B 6 46.259 8.568 3.595 0.004 +ATOM 429 CB THR B 6 47.203 9.510 3.059 0.005 +ATOM 430 CA GLY B 7 47.196 5.449 1.637 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.80 ENERGY -3.20087E+02 +HELIX 1 H1 GLU 121 GLU 132 1 11 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.001 +ATOM 2 CB VAL A 1 2.612 0.724 -0.168 0.012 +ATOM 3 CA LEU A 2 3.710 -3.804 0.000 0.010 +ATOM 4 CB LEU A 2 2.957 -5.361 -0.955 0.001 +ATOM 5 CA LEU A 3 7.468 -3.847 0.383 0.018 +ATOM 6 CB LEU A 3 8.061 -4.611 -1.117 0.000 +ATOM 7 CA LEU A 4 10.145 -1.135 0.345 0.002 +ATOM 8 CB LEU A 4 9.800 -0.026 1.926 0.003 +ATOM 9 CA ASP A 5 13.595 -1.414 -1.217 0.004 +ATOM 10 CB ASP A 5 13.400 -0.944 -2.869 0.009 +ATOM 11 CA VAL A 6 16.013 -1.007 1.724 0.002 +ATOM 12 CB VAL A 6 15.208 -1.468 2.781 0.004 +ATOM 13 CA THR A 7 19.745 -1.066 2.479 0.003 +ATOM 14 CB THR A 7 20.497 0.049 2.847 0.003 +ATOM 15 CA PRO A 8 20.282 -4.159 4.634 0.003 +ATOM 16 CB PRO A 8 20.797 -4.701 3.495 0.001 +ATOM 17 CA LEU A 9 23.656 -3.083 6.074 0.000 +ATOM 18 CB LEU A 9 24.667 -4.725 6.369 0.002 +ATOM 19 CA SER A 10 25.332 0.192 6.942 0.003 +ATOM 20 CB SER A 10 25.350 0.345 8.064 0.001 +ATOM 21 CA LEU A 11 27.215 2.043 4.200 0.002 +ATOM 22 CB LEU A 11 26.349 1.495 2.568 0.000 +ATOM 23 CA GLY A 12 30.679 3.231 5.279 0.002 +ATOM 24 CA ILE A 13 34.056 5.042 5.394 0.008 +ATOM 25 CB ILE A 13 33.472 6.405 6.375 0.002 +ATOM 26 CA GLU A 14 37.329 4.567 7.359 0.013 +ATOM 27 CB GLU A 14 39.108 3.118 7.465 0.014 +ATOM 28 CA THR A 15 38.916 5.899 10.494 0.005 +ATOM 29 CB THR A 15 38.625 6.246 11.757 0.010 +ATOM 30 CA MET A 16 42.327 7.207 11.596 0.001 +ATOM 31 CB MET A 16 42.803 9.152 12.459 0.006 +ATOM 32 CA GLY A 17 42.951 4.166 13.767 0.002 +ATOM 33 CA GLY A 18 40.461 1.840 12.087 0.005 +ATOM 34 CA VAL A 19 36.769 2.642 12.673 0.010 +ATOM 35 CB VAL A 19 36.183 3.411 13.710 0.006 +ATOM 36 CA MET A 20 34.117 2.778 9.910 0.003 +ATOM 37 CB MET A 20 32.265 1.812 9.235 0.005 +ATOM 38 CA THR A 21 31.915 5.769 10.648 0.003 +ATOM 39 CB THR A 21 30.882 6.379 11.244 0.014 +ATOM 40 CA THR A 22 28.701 5.225 8.670 0.001 +ATOM 41 CB THR A 22 27.654 4.599 9.326 0.003 +ATOM 42 CA LEU A 23 27.224 7.590 6.120 0.001 +ATOM 43 CB LEU A 23 28.692 8.568 5.325 0.002 +ATOM 44 CA ILE A 24 24.373 5.192 5.364 0.002 +ATOM 45 CB ILE A 24 23.812 5.482 3.708 0.006 +ATOM 46 CA ALA A 25 22.379 3.525 8.164 0.001 +ATOM 47 CB ALA A 25 22.110 4.020 8.661 0.003 +ATOM 48 CA LYS A 26 20.702 0.133 8.684 0.004 +ATOM 49 CB LYS A 26 20.647 -1.944 10.196 0.003 +ATOM 50 CA ASN A 27 17.418 -0.523 6.923 0.002 +ATOM 51 CB ASN A 27 17.113 -1.783 7.994 0.003 +ATOM 52 CA THR A 28 17.472 2.866 5.210 0.003 +ATOM 53 CB THR A 28 18.437 3.853 5.438 0.004 +ATOM 54 CA THR A 29 15.130 3.206 2.256 0.015 +ATOM 55 CB THR A 29 13.792 3.511 2.525 0.004 +ATOM 56 CA ILE A 30 16.666 3.684 -1.202 0.004 +ATOM 57 CB ILE A 30 17.730 2.354 -1.741 0.002 +ATOM 58 CA PRO A 31 16.699 6.997 -3.082 0.001 +ATOM 59 CB PRO A 31 15.715 6.699 -3.963 0.001 +ATOM 60 CA THR A 32 19.232 8.328 -0.576 0.006 +ATOM 61 CB THR A 32 19.338 7.546 0.546 0.005 +ATOM 62 CA LYS A 33 21.801 11.106 -0.582 0.005 +ATOM 63 CB LYS A 33 22.634 12.820 -2.283 0.000 +ATOM 64 CA HIS A 34 23.795 11.308 2.665 0.003 +ATOM 65 CB HIS A 34 22.320 10.296 3.816 0.005 +ATOM 66 CA SER A 35 26.692 13.619 3.530 0.013 +ATOM 67 CB SER A 35 26.677 14.283 2.617 0.006 +ATOM 68 CA GLN A 36 29.697 14.112 5.808 0.014 +ATOM 69 CB GLN A 36 29.990 13.123 7.838 0.001 +ATOM 70 CA VAL A 37 32.552 16.502 6.591 0.009 +ATOM 71 CB VAL A 37 32.829 17.846 6.334 0.010 +ATOM 72 CA PHE A 38 35.827 14.750 7.420 0.007 +ATOM 73 CB PHE A 38 34.785 12.886 6.504 0.006 +ATOM 74 CA SER A 39 39.372 16.050 7.192 0.001 +ATOM 75 CB SER A 39 39.766 17.102 7.198 0.003 +ATOM 76 CA THR A 40 42.978 15.074 6.523 0.011 +ATOM 77 CB THR A 40 43.934 15.946 5.945 0.001 +ATOM 78 CA ALA A 41 44.945 13.747 9.481 0.038 +ATOM 79 CB ALA A 41 44.797 13.030 9.457 0.070 +ATOM 80 CA GLU A 42 48.395 15.265 9.026 0.025 +ATOM 81 CB GLU A 42 49.612 13.854 8.103 0.007 +ATOM 82 CA ASP A 43 50.411 18.379 8.186 0.002 +ATOM 83 CB ASP A 43 50.516 19.030 9.778 0.007 +ATOM 84 CA ASN A 44 50.714 18.496 4.409 0.000 +ATOM 85 CB ASN A 44 52.059 19.165 3.684 0.006 +ATOM 86 CA GLN A 45 48.598 15.379 3.802 0.007 +ATOM 87 CB GLN A 45 47.466 13.588 4.670 0.000 +ATOM 88 CA SER A 46 49.033 15.667 0.053 0.005 +ATOM 89 CB SER A 46 49.568 15.674 -0.951 0.002 +ATOM 90 CA ALA A 47 46.225 13.390 -1.048 0.004 +ATOM 91 CB ALA A 47 46.331 13.452 -1.771 0.008 +ATOM 92 CA VAL A 48 45.307 9.705 -1.118 0.001 +ATOM 93 CB VAL A 48 44.659 10.238 0.038 0.010 +ATOM 94 CA SER A 49 42.594 7.696 0.632 0.008 +ATOM 95 CB SER A 49 43.141 6.800 1.120 0.005 +ATOM 96 CA ILE A 50 39.088 6.194 0.620 0.017 +ATOM 97 CB ILE A 50 38.002 7.479 0.113 0.001 +ATOM 98 CA HIS A 51 37.983 2.591 1.403 0.028 +ATOM 99 CB HIS A 51 38.526 0.918 2.684 0.005 +ATOM 100 CA VAL A 52 34.262 1.836 1.281 0.007 +ATOM 101 CB VAL A 52 33.269 2.412 0.518 0.006 +ATOM 102 CA LEU A 53 32.703 -0.621 3.716 0.005 +ATOM 103 CB LEU A 53 34.120 -1.127 4.934 0.003 +ATOM 104 CA GLN A 54 29.283 -2.289 3.893 0.008 +ATOM 105 CB GLN A 54 27.858 -3.823 2.977 0.005 +ATOM 106 CA GLY A 55 28.470 -2.688 7.572 0.002 +ATOM 107 CA GLU A 56 27.802 -3.300 11.243 0.004 +ATOM 108 CB GLU A 56 25.576 -2.940 11.136 0.001 +ATOM 109 CA ARG A 57 31.289 -3.516 12.740 0.006 +ATOM 110 CB ARG A 57 32.142 -6.159 13.975 0.000 +ATOM 111 CA LYS A 58 33.086 -0.536 14.230 0.010 +ATOM 112 CB LYS A 58 31.225 -0.312 15.924 0.001 +ATOM 113 CA ARG A 59 36.498 -2.043 13.484 0.005 +ATOM 114 CB ARG A 59 38.632 -3.600 14.985 0.000 +ATOM 115 CA ALA A 60 36.708 -1.307 9.752 0.005 +ATOM 116 CB ALA A 60 37.082 -0.725 9.465 0.004 +ATOM 117 CA ALA A 61 38.580 -4.547 9.101 0.003 +ATOM 118 CB ALA A 61 39.225 -4.412 9.408 0.000 +ATOM 119 CA ASP A 62 35.527 -6.433 10.331 0.003 +ATOM 120 CB ASP A 62 36.038 -6.600 11.954 0.001 +ATOM 121 CA ASN A 63 33.310 -4.922 7.648 0.005 +ATOM 122 CB ASN A 63 32.685 -3.651 8.561 0.003 +ATOM 123 CA LYS A 64 33.225 -5.890 3.986 0.003 +ATOM 124 CB LYS A 64 32.372 -6.978 1.853 0.001 +ATOM 125 CA SER A 65 35.357 -3.505 1.951 0.001 +ATOM 126 CB SER A 65 36.436 -3.602 1.596 0.005 +ATOM 127 CA LEU A 66 33.361 -2.653 -1.189 0.003 +ATOM 128 CB LEU A 66 31.511 -2.620 -0.572 0.005 +ATOM 129 CA GLY A 67 36.225 -0.728 -2.823 0.000 +ATOM 130 CA GLN A 68 39.002 1.848 -2.737 0.002 +ATOM 131 CB GLN A 68 40.775 1.838 -1.361 0.001 +ATOM 132 CA PHE A 69 39.357 5.532 -3.607 0.002 +ATOM 133 CB PHE A 69 37.694 6.926 -4.368 0.002 +ATOM 134 CA ASN A 70 41.901 8.328 -4.051 0.002 +ATOM 135 CB ASN A 70 43.290 7.455 -3.630 0.000 +ATOM 136 CA LEU A 71 41.332 12.029 -4.599 0.002 +ATOM 137 CB LEU A 71 40.412 13.641 -3.987 0.001 +ATOM 138 CA ASP A 72 44.618 13.958 -4.836 0.012 +ATOM 139 CB ASP A 72 45.473 13.420 -6.247 0.001 +ATOM 140 CA GLY A 73 46.102 17.461 -5.029 0.001 +ATOM 141 CA ILE A 74 45.377 18.984 -1.607 0.004 +ATOM 142 CB ILE A 74 46.188 18.597 -0.098 0.003 +ATOM 143 CA ASN A 75 47.007 22.411 -1.143 0.003 +ATOM 144 CB ASN A 75 46.292 23.058 -2.537 0.004 +ATOM 145 CA PRO A 76 49.310 22.341 1.849 0.004 +ATOM 146 CB PRO A 76 50.067 22.935 0.916 0.005 +ATOM 147 CA ALA A 77 47.342 22.923 5.021 0.005 +ATOM 148 CB ALA A 77 46.620 22.949 4.895 0.013 +ATOM 149 CA PRO A 78 47.550 22.137 8.727 0.011 +ATOM 150 CB PRO A 78 47.269 23.413 8.789 0.003 +ATOM 151 CA ARG A 79 45.800 19.100 10.143 0.007 +ATOM 152 CB ARG A 79 45.766 17.190 12.533 0.001 +ATOM 153 CA GLY A 80 42.020 19.008 10.284 0.001 +ATOM 154 CA MET A 81 41.560 22.067 8.057 0.005 +ATOM 155 CB MET A 81 42.515 23.896 8.696 0.002 +ATOM 156 CA PRO A 82 40.816 20.629 4.604 0.003 +ATOM 157 CB PRO A 82 42.138 20.467 4.550 0.000 +ATOM 158 CA GLN A 83 37.122 19.846 4.409 0.011 +ATOM 159 CB GLN A 83 36.373 21.983 4.134 0.003 +ATOM 160 CA ILE A 84 36.573 17.643 1.358 0.010 +ATOM 161 CB ILE A 84 37.892 16.460 1.125 0.003 +ATOM 162 CA GLU A 85 32.921 16.831 0.690 0.004 +ATOM 163 CB GLU A 85 30.864 17.673 0.272 0.015 +ATOM 164 CA VAL A 86 31.093 13.494 0.750 0.004 +ATOM 165 CB VAL A 86 31.661 12.278 0.323 0.007 +ATOM 166 CA THR A 87 27.875 12.015 -0.652 0.011 +ATOM 167 CB THR A 87 27.275 12.939 -1.446 0.014 +ATOM 168 CA PHE A 88 26.988 8.345 -0.410 0.015 +ATOM 169 CB PHE A 88 28.525 6.951 0.682 0.002 +ATOM 170 CA ASP A 89 24.250 8.285 -3.067 0.001 +ATOM 171 CB ASP A 89 23.650 9.261 -4.302 0.004 +ATOM 172 CA ILE A 90 22.108 5.254 -3.776 0.000 +ATOM 173 CB ILE A 90 22.234 4.039 -2.531 0.001 +ATOM 174 CA ASP A 91 19.857 5.696 -6.797 0.002 +ATOM 175 CB ASP A 91 20.652 5.124 -8.227 0.005 +ATOM 176 CA ALA A 92 16.594 3.911 -7.642 0.002 +ATOM 177 CB ALA A 92 16.091 4.211 -8.093 0.002 +ATOM 178 CA ASP A 93 18.389 1.131 -9.527 0.001 +ATOM 179 CB ASP A 93 18.510 1.677 -11.162 0.002 +ATOM 180 CA GLY A 94 20.312 0.140 -6.406 0.000 +ATOM 181 CA ILE A 95 23.435 2.015 -7.473 0.001 +ATOM 182 CB ILE A 95 23.775 1.775 -9.195 0.003 +ATOM 183 CA LEU A 96 25.975 3.232 -4.886 0.004 +ATOM 184 CB LEU A 96 26.914 3.204 -3.189 0.001 +ATOM 185 CA HIS A 97 27.822 6.359 -6.099 0.006 +ATOM 186 CB HIS A 97 26.631 6.620 -7.883 0.006 +ATOM 187 CA VAL A 98 30.642 7.832 -4.028 0.003 +ATOM 188 CB VAL A 98 31.441 7.319 -3.019 0.013 +ATOM 189 CA SER A 99 32.219 11.278 -4.453 0.001 +ATOM 190 CB SER A 99 31.681 12.013 -5.137 0.006 +ATOM 191 CA ALA A 100 35.004 13.692 -3.550 0.001 +ATOM 192 CB ALA A 100 35.600 13.837 -3.994 0.012 +ATOM 193 CA LYS A 101 35.355 17.431 -3.055 0.010 +ATOM 194 CB LYS A 101 33.335 18.357 -4.292 0.006 +ATOM 195 CA ASP A 102 36.114 21.139 -3.582 0.008 +ATOM 196 CB ASP A 102 36.853 22.648 -3.898 0.002 +ATOM 197 CA LYS A 103 35.693 23.551 -0.685 0.004 +ATOM 198 CB LYS A 103 33.877 22.210 0.452 0.002 +ATOM 199 CA ASN A 104 39.183 24.546 -1.804 0.002 +ATOM 200 CB ASN A 104 40.904 24.859 -1.680 0.005 +ATOM 201 CA SER A 105 40.534 23.116 -5.080 0.006 +ATOM 202 CB SER A 105 41.271 22.528 -5.668 0.016 +ATOM 203 CA GLY A 106 37.797 21.934 -7.401 0.002 +ATOM 204 CA LYS A 107 38.803 18.237 -7.401 0.009 +ATOM 205 CB LYS A 107 41.257 18.487 -8.024 0.003 +ATOM 206 CA GLU A 108 36.199 15.517 -7.883 0.014 +ATOM 207 CB GLU A 108 34.017 15.022 -7.660 0.002 +ATOM 208 CA GLN A 109 36.791 11.776 -7.534 0.010 +ATOM 209 CB GLN A 109 38.725 11.251 -8.425 0.001 +ATOM 210 CA LYS A 110 34.152 9.164 -8.296 0.002 +ATOM 211 CB LYS A 110 31.858 10.119 -8.918 0.006 +ATOM 212 CA ILE A 111 33.534 5.523 -7.353 0.003 +ATOM 213 CB ILE A 111 34.062 4.518 -6.001 0.005 +ATOM 214 CA THR A 112 30.432 3.685 -8.582 0.000 +ATOM 215 CB THR A 112 29.660 4.151 -9.646 0.001 +ATOM 216 CA ILE A 113 29.336 0.342 -7.218 0.003 +ATOM 217 CB ILE A 113 30.098 0.382 -5.626 0.007 +ATOM 218 CA LYS A 114 26.805 -2.125 -8.599 0.004 +ATOM 219 CB LYS A 114 27.966 -3.866 -10.057 0.004 +ATOM 220 CA ALA A 115 23.695 -2.986 -6.547 0.001 +ATOM 221 CB ALA A 115 23.126 -2.744 -6.941 0.002 +ATOM 222 CA SER A 116 24.708 -6.648 -6.595 0.002 +ATOM 223 CB SER A 116 25.103 -7.042 -7.599 0.001 +ATOM 224 CA SER A 117 28.040 -5.846 -4.926 0.001 +ATOM 225 CB SER A 117 28.737 -5.210 -5.528 0.003 +ATOM 226 CA GLY A 118 28.338 -6.215 -1.155 0.001 +ATOM 227 CA LEU A 119 27.583 -9.130 1.159 0.002 +ATOM 228 CB LEU A 119 28.326 -8.917 2.918 0.005 +ATOM 229 CA ASN A 120 25.088 -11.855 0.238 0.034 +ATOM 230 CB ASN A 120 25.507 -13.502 0.363 0.005 +ATOM 231 CA GLU A 121 21.981 -12.151 2.354 0.023 +ATOM 232 CB GLU A 121 20.274 -13.000 1.512 0.009 +ATOM 233 CA ASP A 122 23.525 -14.902 4.422 0.024 +ATOM 234 CB ASP A 122 22.939 -16.470 3.960 0.006 +ATOM 235 CA GLU A 123 26.690 -12.881 5.002 0.011 +ATOM 236 CB GLU A 123 27.889 -13.235 3.069 0.008 +ATOM 237 CA ILE A 124 24.464 -9.910 5.721 0.014 +ATOM 238 CB ILE A 124 23.134 -9.476 4.606 0.001 +ATOM 239 CA GLN A 125 22.777 -11.962 8.373 0.010 +ATOM 240 CB GLN A 125 21.570 -13.695 8.158 0.012 +ATOM 241 CA LYS A 126 26.249 -12.857 9.615 0.010 +ATOM 242 CB LYS A 126 28.614 -13.971 9.501 0.001 +ATOM 243 CA MET A 127 27.170 -9.185 9.677 0.018 +ATOM 244 CB MET A 127 29.213 -9.519 9.570 0.006 +ATOM 245 CA VAL A 128 24.356 -8.786 12.189 0.001 +ATOM 246 CB VAL A 128 22.936 -8.603 12.016 0.003 +ATOM 247 CA ARG A 129 25.038 -12.096 13.921 0.002 +ATOM 248 CB ARG A 129 24.246 -14.599 12.409 0.001 +ATOM 249 CA ASP A 130 28.651 -11.157 14.694 0.001 +ATOM 250 CB ASP A 130 29.647 -12.202 13.742 0.003 +ATOM 251 CA ALA A 131 28.021 -7.472 15.291 0.048 +ATOM 252 CB ALA A 131 27.643 -7.074 14.810 0.002 +ATOM 253 CA GLU A 132 25.896 -8.218 18.289 0.033 +ATOM 254 CB GLU A 132 23.963 -9.027 18.053 0.005 +ATOM 255 CA ALA A 133 28.343 -10.889 19.322 0.013 +ATOM 256 CB ALA A 133 28.507 -11.565 19.027 0.021 +ATOM 257 CA ASN A 134 31.154 -8.318 19.650 0.006 +ATOM 258 CB ASN A 134 31.887 -9.422 18.537 0.003 +ATOM 259 CA ALA A 135 28.937 -5.371 20.557 0.014 +ATOM 260 CB ALA A 135 28.256 -5.474 20.763 0.012 +ATOM 261 CA GLU A 136 30.908 -4.875 23.721 0.023 +ATOM 262 CB GLU A 136 31.261 -6.380 25.162 0.008 +ATOM 263 CA ALA A 137 34.155 -5.495 21.836 0.005 +ATOM 264 CB ALA A 137 34.351 -6.135 21.575 0.015 +ATOM 265 CA ASP A 138 33.254 -2.774 19.343 0.007 +ATOM 266 CB ASP A 138 32.697 -3.650 18.030 0.004 +ATOM 267 CA ARG A 139 32.508 -0.615 22.393 0.003 +ATOM 268 CB ARG A 139 30.559 0.511 24.453 0.002 +ATOM 269 CA LYS A 140 36.021 -1.124 23.743 0.001 +ATOM 270 CB LYS A 140 36.274 -2.426 25.911 0.005 +ATOM 271 CA PHE A 141 37.612 -0.952 20.285 0.035 +ATOM 272 CB PHE A 141 38.062 -0.341 18.100 0.002 +ATOM 273 CA GLU A 142 36.018 2.341 19.663 0.025 +ATOM 274 CB GLU A 142 33.990 2.899 19.993 0.013 +ATOM 275 CA GLU A 143 36.812 3.338 23.278 0.005 +ATOM 276 CB GLU A 143 36.265 2.755 25.410 0.001 +ATOM 277 CA LEU A 144 40.535 3.215 22.645 0.002 +ATOM 278 CB LEU A 144 41.832 1.829 22.270 0.004 +ATOM 279 CA VAL A 145 40.027 4.933 19.294 0.002 +ATOM 280 CB VAL A 145 39.880 4.520 17.941 0.004 +ATOM 281 CA GLN A 146 38.567 8.086 20.824 0.005 +ATOM 282 CB GLN A 146 36.817 9.112 21.814 0.003 +ATOM 283 CA THR A 147 40.899 8.021 23.845 0.030 +ATOM 284 CB THR A 147 41.623 7.081 24.644 0.006 +ATOM 285 CA ARG A 148 44.058 7.931 21.786 0.020 +ATOM 286 CB ARG A 148 44.421 6.246 19.398 0.005 +ATOM 287 CA ASN A 149 42.586 10.115 19.062 0.015 +ATOM 288 CB ASN A 149 41.916 9.537 17.619 0.008 +ATOM 289 CA GLN A 150 42.318 12.851 21.662 0.005 +ATOM 290 CB GLN A 150 40.518 12.368 22.947 0.000 +ATOM 291 CA GLY A 151 45.948 12.358 22.537 0.003 +ATOM 292 CA ASP A 152 47.046 12.730 18.938 0.001 +ATOM 293 CB ASP A 152 47.151 12.296 17.260 0.002 +ATOM 294 CA HIS A 153 45.232 16.072 19.080 0.003 +ATOM 295 CB HIS A 153 44.019 17.729 19.540 0.001 +ATOM 296 CA LEU A 154 47.085 16.703 22.321 0.002 +ATOM 297 CB LEU A 154 46.851 16.355 24.227 0.002 +ATOM 298 CA LEU A 155 50.355 15.580 20.767 0.003 +ATOM 299 CB LEU A 155 51.657 14.213 20.323 0.002 +ATOM 300 CA HIS A 156 49.758 17.683 17.664 0.004 +ATOM 301 CB HIS A 156 49.397 17.946 15.581 0.001 +ATOM 302 CA SER A 157 48.466 20.708 19.554 0.003 +ATOM 303 CB SER A 157 47.366 20.723 19.827 0.003 +ATOM 304 CA THR A 158 51.228 20.644 22.127 0.002 +ATOM 305 CB THR A 158 51.608 20.840 23.427 0.013 +ATOM 306 CA ARG A 159 54.019 19.832 19.692 0.053 +ATOM 307 CB ARG A 159 55.156 17.015 19.137 0.003 +ATOM 308 CA LYS A 160 53.595 23.050 17.801 0.025 +ATOM 309 CB LYS A 160 51.450 23.727 17.234 0.017 +ATOM 310 CA GLN A 161 52.166 24.909 20.843 0.012 +ATOM 311 CB GLN A 161 50.144 24.755 21.770 0.002 +ATOM 312 CA VAL A 162 55.505 24.813 22.671 0.025 +ATOM 313 CB VAL A 162 56.276 23.646 22.860 0.003 +ATOM 314 CA GLU A 163 57.334 25.701 19.513 0.034 +ATOM 315 CB GLU A 163 57.159 25.615 17.384 0.020 +ATOM 316 CA GLU A 164 55.328 28.875 19.233 0.014 +ATOM 317 CB GLU A 164 53.291 29.392 18.753 0.001 +ATOM 318 CA ALA A 165 56.050 29.676 22.860 0.008 +ATOM 319 CB ALA A 165 55.874 29.270 23.450 0.025 +ATOM 320 CA GLY A 166 59.758 29.556 22.024 0.003 +ATOM 321 CA ASP A 167 61.641 31.752 24.456 0.011 +ATOM 322 CB ASP A 167 63.034 32.284 23.646 0.002 +ATOM 323 CA LYS A 168 58.342 32.450 26.208 0.002 +ATOM 324 CB LYS A 168 56.470 33.722 24.995 0.003 +ATOM 325 CA LEU A 169 58.384 28.972 27.754 0.001 +ATOM 326 CB LEU A 169 57.775 27.190 27.301 0.003 +ATOM 327 CA PRO A 170 60.461 28.114 30.851 0.005 +ATOM 328 CB PRO A 170 59.473 28.739 31.465 0.001 +ATOM 329 CA ALA A 171 63.284 25.653 30.294 0.008 +ATOM 330 CB ALA A 171 64.014 25.829 30.389 0.006 +ATOM 331 CA ASP A 172 62.216 23.590 33.291 0.006 +ATOM 332 CB ASP A 172 62.836 24.164 34.827 0.001 +ATOM 333 CA ASP A 173 58.735 23.565 31.822 0.001 +ATOM 334 CB ASP A 173 57.866 24.868 32.504 0.000 +ATOM 335 CA LYS A 174 60.003 22.795 28.310 0.001 +ATOM 336 CB LYS A 174 61.079 23.169 26.035 0.001 +ATOM 337 CA THR A 175 61.991 19.815 29.507 0.001 +ATOM 338 CB THR A 175 63.192 19.838 30.226 0.001 +ATOM 339 CA ALA A 176 59.074 18.193 31.328 0.002 +ATOM 340 CB ALA A 176 58.749 18.410 31.943 0.018 +ATOM 341 CA ILE A 177 56.779 18.687 28.349 0.005 +ATOM 342 CB ILE A 177 56.177 20.125 29.128 0.001 +ATOM 343 CA GLU A 178 59.308 17.328 25.877 0.003 +ATOM 344 CB GLU A 178 60.301 18.798 24.432 0.001 +ATOM 345 CA SER A 179 59.638 14.160 27.954 0.003 +ATOM 346 CB SER A 179 60.383 14.220 28.842 0.006 +ATOM 347 CA ALA A 180 55.869 13.940 28.292 0.000 +ATOM 348 CB ALA A 180 55.442 14.410 28.696 0.000 +ATOM 349 CA LEU A 181 55.453 14.453 24.555 0.002 +ATOM 350 CB LEU A 181 55.006 16.192 23.827 0.000 +ATOM 351 CA THR A 182 57.906 11.628 23.862 0.002 +ATOM 352 CB THR A 182 59.280 11.634 23.881 0.002 +ATOM 353 CA ALA A 183 56.099 9.302 26.248 0.002 +ATOM 354 CB ALA A 183 56.060 9.441 26.973 0.010 +ATOM 355 CA LEU A 184 52.785 10.188 24.630 0.001 +ATOM 356 CB LEU A 184 51.204 11.299 24.537 0.001 +ATOM 357 CA GLU A 185 54.134 9.466 21.181 0.003 +ATOM 358 CB GLU A 185 55.405 10.158 19.441 0.002 +ATOM 359 CA THR A 186 55.331 6.097 22.421 0.004 +ATOM 360 CB THR A 186 56.474 5.720 23.117 0.001 +ATOM 361 CA ALA A 187 52.004 5.603 24.171 0.008 +ATOM 362 CB ALA A 187 51.759 5.983 24.757 0.004 +ATOM 363 CA LEU A 188 50.186 6.407 20.926 0.001 +ATOM 364 CB LEU A 188 49.521 8.230 20.720 0.005 +ATOM 365 CA LYS A 189 52.089 3.625 19.169 0.002 +ATOM 366 CB LYS A 189 54.210 4.515 18.104 0.001 +ATOM 367 CA GLY A 190 50.456 0.838 21.197 0.002 +ATOM 368 CA GLU A 191 47.102 -0.509 22.346 0.002 +ATOM 369 CB GLU A 191 46.556 -1.415 20.350 0.004 +ATOM 370 CA ASP A 192 46.780 0.259 26.062 0.005 +ATOM 371 CB ASP A 192 47.521 0.082 27.593 0.002 +ATOM 372 CA LYS A 193 44.249 3.019 26.580 0.003 +ATOM 373 CB LYS A 193 41.755 3.373 27.150 0.003 +ATOM 374 CA ALA A 194 45.216 3.426 30.227 0.001 +ATOM 375 CB ALA A 194 45.200 2.886 30.736 0.001 +ATOM 376 CA ALA A 195 48.797 3.992 29.158 0.000 +ATOM 377 CB ALA A 195 49.232 3.503 28.817 0.002 +ATOM 378 CA ILE A 196 47.649 6.585 26.641 0.003 +ATOM 379 CB ILE A 196 47.129 5.902 25.096 0.002 +ATOM 380 CA GLU A 197 45.418 8.136 29.318 0.003 +ATOM 381 CB GLU A 197 43.403 7.152 29.649 0.002 +ATOM 382 CA ALA A 198 48.134 7.791 31.941 0.002 +ATOM 383 CB ALA A 198 48.547 7.186 32.012 0.017 +ATOM 384 CA LYS A 199 50.604 9.628 29.753 0.002 +ATOM 385 CB LYS A 199 52.408 8.225 28.705 0.009 +ATOM 386 CA MET A 200 47.954 12.128 28.642 0.000 +ATOM 387 CB MET A 200 46.351 11.722 27.255 0.001 +ATOM 388 CA GLN A 201 47.485 13.227 32.254 0.001 +ATOM 389 CB GLN A 201 46.922 12.036 34.062 0.002 +ATOM 390 CA GLU A 202 51.253 13.427 32.588 0.002 +ATOM 391 CB GLU A 202 53.374 12.662 32.349 0.003 +ATOM 392 CA LEU A 203 51.165 15.919 29.769 0.002 +ATOM 393 CB LEU A 203 51.133 15.739 27.849 0.001 +ATOM 394 CA ALA A 204 48.300 17.646 31.529 0.004 +ATOM 395 CB ALA A 204 47.634 17.340 31.672 0.001 +ATOM 396 CA GLN A 205 50.273 17.507 34.756 0.001 +ATOM 397 CB GLN A 205 49.619 15.784 36.021 0.002 +ATOM 398 CA VAL A 206 53.094 19.580 33.266 0.001 +ATOM 399 CB VAL A 206 53.884 18.492 32.938 0.009 +ATOM 400 CA SER A 207 51.695 21.914 30.619 0.006 +ATOM 401 CB SER A 207 51.576 21.165 29.757 0.001 +ATOM 402 CA GLN A 208 50.200 24.435 33.002 0.001 +ATOM 403 CB GLN A 208 49.324 24.749 35.076 0.003 +ATOM 404 CA LYS A 209 52.528 27.297 32.020 0.003 +ATOM 405 CB LYS A 209 53.931 29.398 32.128 0.002 +ATOM 406 CA LEU A 210 52.365 26.471 28.327 0.001 +ATOM 407 CB LEU A 210 52.352 25.736 26.561 0.002 +ATOM 408 CA MET A 211 48.592 26.570 28.487 0.003 +ATOM 409 CB MET A 211 47.990 24.596 28.005 0.001 +ATOM 410 CA GLU A 212 48.866 30.008 30.055 0.004 +ATOM 411 CB GLU A 212 50.205 31.351 31.353 0.003 +ATOM 412 CA ILE A 213 51.190 31.054 27.270 0.006 +ATOM 413 CB ILE A 213 52.943 31.090 27.620 0.002 +ATOM 414 CA ALA A 214 49.121 29.215 24.634 0.002 +ATOM 415 CB ALA A 214 48.995 28.470 24.580 0.017 +ATOM 416 CA GLN A 215 45.943 30.904 25.862 0.001 +ATOM 417 CB GLN A 215 44.545 31.919 27.303 0.002 +TER +ATOM 418 CA ASN B 1 35.851 16.879 12.815 0.001 +ATOM 419 CB ASN B 1 35.854 18.407 13.510 0.003 +ATOM 420 CA ARG B 2 36.735 13.300 11.867 0.007 +ATOM 421 CB ARG B 2 35.781 10.973 13.578 0.000 +ATOM 422 CA LEU B 3 40.091 12.734 10.159 0.005 +ATOM 423 CB LEU B 3 41.190 13.984 11.161 0.003 +ATOM 424 CA LEU B 4 40.343 9.753 7.789 0.003 +ATOM 425 CB LEU B 4 38.684 9.373 8.617 0.010 +ATOM 426 CA LEU B 5 43.845 8.870 6.541 0.000 +ATOM 427 CB LEU B 5 44.739 7.643 7.773 0.001 +ATOM 428 CA THR B 6 46.263 8.570 3.603 0.003 +ATOM 429 CB THR B 6 47.211 9.520 3.064 0.002 +ATOM 430 CA GLY B 7 47.205 5.449 1.639 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 7.90 ENERGY -2.83575E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.001 +ATOM 2 CB VAL A 1 2.609 0.739 -0.164 0.013 +ATOM 3 CA LEU A 2 3.716 -3.789 0.000 0.004 +ATOM 4 CB LEU A 2 2.960 -5.350 -0.955 0.002 +ATOM 5 CA LEU A 3 7.482 -3.843 0.366 0.005 +ATOM 6 CB LEU A 3 8.069 -4.604 -1.121 0.005 +ATOM 7 CA LEU A 4 10.147 -1.133 0.340 0.001 +ATOM 8 CB LEU A 4 9.806 -0.014 1.926 0.002 +ATOM 9 CA ASP A 5 13.603 -1.408 -1.217 0.003 +ATOM 10 CB ASP A 5 13.401 -0.930 -2.863 0.009 +ATOM 11 CA VAL A 6 16.008 -1.006 1.721 0.004 +ATOM 12 CB VAL A 6 15.209 -1.465 2.781 0.004 +ATOM 13 CA THR A 7 19.751 -1.057 2.474 0.003 +ATOM 14 CB THR A 7 20.500 0.058 2.850 0.002 +ATOM 15 CA PRO A 8 20.285 -4.142 4.633 0.002 +ATOM 16 CB PRO A 8 20.803 -4.695 3.490 0.001 +ATOM 17 CA LEU A 9 23.666 -3.076 6.065 0.001 +ATOM 18 CB LEU A 9 24.672 -4.714 6.364 0.001 +ATOM 19 CA SER A 10 25.334 0.196 6.945 0.003 +ATOM 20 CB SER A 10 25.357 0.353 8.064 0.001 +ATOM 21 CA LEU A 11 27.228 2.048 4.204 0.002 +ATOM 22 CB LEU A 11 26.352 1.502 2.568 0.000 +ATOM 23 CA GLY A 12 30.673 3.234 5.280 0.003 +ATOM 24 CA ILE A 13 34.065 5.050 5.398 0.003 +ATOM 25 CB ILE A 13 33.475 6.413 6.379 0.003 +ATOM 26 CA GLU A 14 37.332 4.578 7.366 0.007 +ATOM 27 CB GLU A 14 39.119 3.117 7.467 0.009 +ATOM 28 CA THR A 15 38.908 5.908 10.498 0.007 +ATOM 29 CB THR A 15 38.631 6.252 11.749 0.003 +ATOM 30 CA MET A 16 42.337 7.222 11.593 0.001 +ATOM 31 CB MET A 16 42.807 9.164 12.455 0.005 +ATOM 32 CA GLY A 17 42.946 4.166 13.766 0.003 +ATOM 33 CA GLY A 18 40.473 1.841 12.090 0.003 +ATOM 34 CA VAL A 19 36.771 2.651 12.680 0.005 +ATOM 35 CB VAL A 19 36.193 3.412 13.713 0.006 +ATOM 36 CA MET A 20 34.127 2.797 9.908 0.002 +ATOM 37 CB MET A 20 32.266 1.821 9.239 0.004 +ATOM 38 CA THR A 21 31.919 5.771 10.646 0.002 +ATOM 39 CB THR A 21 30.896 6.383 11.250 0.009 +ATOM 40 CA THR A 22 28.708 5.227 8.669 0.000 +ATOM 41 CB THR A 22 27.655 4.602 9.324 0.003 +ATOM 42 CA LEU A 23 27.224 7.599 6.119 0.001 +ATOM 43 CB LEU A 23 28.697 8.573 5.329 0.001 +ATOM 44 CA ILE A 24 24.386 5.195 5.361 0.002 +ATOM 45 CB ILE A 24 23.821 5.485 3.705 0.005 +ATOM 46 CA ALA A 25 22.378 3.531 8.160 0.001 +ATOM 47 CB ALA A 25 22.121 4.026 8.661 0.003 +ATOM 48 CA LYS A 26 20.711 0.145 8.682 0.002 +ATOM 49 CB LYS A 26 20.652 -1.936 10.198 0.003 +ATOM 50 CA ASN A 27 17.423 -0.512 6.920 0.002 +ATOM 51 CB ASN A 27 17.116 -1.781 7.992 0.004 +ATOM 52 CA THR A 28 17.468 2.870 5.208 0.003 +ATOM 53 CB THR A 28 18.438 3.855 5.440 0.004 +ATOM 54 CA THR A 29 15.135 3.225 2.256 0.015 +ATOM 55 CB THR A 29 13.799 3.524 2.527 0.003 +ATOM 56 CA ILE A 30 16.677 3.701 -1.218 0.003 +ATOM 57 CB ILE A 30 17.738 2.365 -1.745 0.001 +ATOM 58 CA PRO A 31 16.702 7.001 -3.077 0.002 +ATOM 59 CB PRO A 31 15.721 6.709 -3.960 0.001 +ATOM 60 CA THR A 32 19.236 8.348 -0.585 0.006 +ATOM 61 CB THR A 32 19.340 7.560 0.547 0.003 +ATOM 62 CA LYS A 33 21.799 11.112 -0.583 0.003 +ATOM 63 CB LYS A 33 22.640 12.831 -2.283 0.000 +ATOM 64 CA HIS A 34 23.804 11.308 2.666 0.002 +ATOM 65 CB HIS A 34 22.325 10.297 3.812 0.006 +ATOM 66 CA SER A 35 26.702 13.633 3.535 0.009 +ATOM 67 CB SER A 35 26.680 14.294 2.624 0.004 +ATOM 68 CA GLN A 36 29.704 14.133 5.809 0.010 +ATOM 69 CB GLN A 36 29.995 13.134 7.840 0.001 +ATOM 70 CA VAL A 37 32.558 16.514 6.583 0.009 +ATOM 71 CB VAL A 37 32.831 17.846 6.335 0.005 +ATOM 72 CA PHE A 38 35.829 14.762 7.416 0.006 +ATOM 73 CB PHE A 38 34.788 12.888 6.500 0.006 +ATOM 74 CA SER A 39 39.371 16.059 7.189 0.001 +ATOM 75 CB SER A 39 39.767 17.112 7.198 0.003 +ATOM 76 CA THR A 40 42.982 15.077 6.529 0.013 +ATOM 77 CB THR A 40 43.936 15.951 5.945 0.002 +ATOM 78 CA ALA A 41 44.968 13.771 9.477 0.026 +ATOM 79 CB ALA A 41 44.808 13.060 9.463 0.056 +ATOM 80 CA GLU A 42 48.411 15.262 9.016 0.009 +ATOM 81 CB GLU A 42 49.616 13.866 8.106 0.002 +ATOM 82 CA ASP A 43 50.416 18.378 8.186 0.003 +ATOM 83 CB ASP A 43 50.520 19.040 9.788 0.006 +ATOM 84 CA ASN A 44 50.722 18.501 4.417 0.001 +ATOM 85 CB ASN A 44 52.067 19.170 3.692 0.005 +ATOM 86 CA GLN A 45 48.597 15.390 3.799 0.004 +ATOM 87 CB GLN A 45 47.471 13.597 4.672 0.000 +ATOM 88 CA SER A 46 49.037 15.666 0.049 0.004 +ATOM 89 CB SER A 46 49.575 15.679 -0.951 0.002 +ATOM 90 CA ALA A 47 46.236 13.396 -1.040 0.006 +ATOM 91 CB ALA A 47 46.331 13.467 -1.766 0.008 +ATOM 92 CA VAL A 48 45.299 9.723 -1.113 0.001 +ATOM 93 CB VAL A 48 44.660 10.249 0.048 0.008 +ATOM 94 CA SER A 49 42.606 7.697 0.628 0.005 +ATOM 95 CB SER A 49 43.152 6.804 1.123 0.005 +ATOM 96 CA ILE A 50 39.098 6.213 0.614 0.010 +ATOM 97 CB ILE A 50 38.005 7.490 0.112 0.001 +ATOM 98 CA HIS A 51 37.974 2.606 1.396 0.022 +ATOM 99 CB HIS A 51 38.532 0.921 2.686 0.002 +ATOM 100 CA VAL A 52 34.260 1.860 1.279 0.007 +ATOM 101 CB VAL A 52 33.275 2.419 0.523 0.003 +ATOM 102 CA LEU A 53 32.701 -0.621 3.712 0.004 +ATOM 103 CB LEU A 53 34.124 -1.122 4.928 0.003 +ATOM 104 CA GLN A 54 29.293 -2.285 3.900 0.006 +ATOM 105 CB GLN A 54 27.863 -3.820 2.979 0.004 +ATOM 106 CA GLY A 55 28.484 -2.684 7.567 0.002 +ATOM 107 CA GLU A 56 27.802 -3.299 11.242 0.004 +ATOM 108 CB GLU A 56 25.579 -2.936 11.133 0.001 +ATOM 109 CA ARG A 57 31.286 -3.508 12.734 0.005 +ATOM 110 CB ARG A 57 32.146 -6.153 13.970 0.000 +ATOM 111 CA LYS A 58 33.085 -0.526 14.233 0.008 +ATOM 112 CB LYS A 58 31.232 -0.309 15.923 0.000 +ATOM 113 CA ARG A 59 36.493 -2.034 13.483 0.004 +ATOM 114 CB ARG A 59 38.637 -3.595 14.983 0.000 +ATOM 115 CA ALA A 60 36.711 -1.304 9.741 0.005 +ATOM 116 CB ALA A 60 37.089 -0.713 9.462 0.002 +ATOM 117 CA ALA A 61 38.582 -4.541 9.094 0.003 +ATOM 118 CB ALA A 61 39.229 -4.406 9.407 0.000 +ATOM 119 CA ASP A 62 35.532 -6.437 10.330 0.003 +ATOM 120 CB ASP A 62 36.043 -6.598 11.952 0.001 +ATOM 121 CA ASN A 63 33.318 -4.917 7.645 0.004 +ATOM 122 CB ASN A 63 32.690 -3.639 8.557 0.003 +ATOM 123 CA LYS A 64 33.237 -5.889 3.980 0.003 +ATOM 124 CB LYS A 64 32.375 -6.970 1.853 0.001 +ATOM 125 CA SER A 65 35.359 -3.500 1.952 0.001 +ATOM 126 CB SER A 65 36.446 -3.597 1.596 0.004 +ATOM 127 CA LEU A 66 33.371 -2.639 -1.189 0.003 +ATOM 128 CB LEU A 66 31.522 -2.607 -0.574 0.006 +ATOM 129 CA GLY A 67 36.227 -0.719 -2.818 0.000 +ATOM 130 CA GLN A 68 39.008 1.857 -2.745 0.002 +ATOM 131 CB GLN A 68 40.782 1.846 -1.361 0.001 +ATOM 132 CA PHE A 69 39.360 5.533 -3.605 0.003 +ATOM 133 CB PHE A 69 37.695 6.937 -4.367 0.002 +ATOM 134 CA ASN A 70 41.909 8.339 -4.045 0.002 +ATOM 135 CB ASN A 70 43.295 7.463 -3.628 0.001 +ATOM 136 CA LEU A 71 41.336 12.029 -4.599 0.001 +ATOM 137 CB LEU A 71 40.419 13.649 -3.987 0.001 +ATOM 138 CA ASP A 72 44.623 13.972 -4.828 0.006 +ATOM 139 CB ASP A 72 45.476 13.427 -6.246 0.001 +ATOM 140 CA GLY A 73 46.104 17.479 -5.019 0.002 +ATOM 141 CA ILE A 74 45.382 18.992 -1.611 0.004 +ATOM 142 CB ILE A 74 46.198 18.608 -0.095 0.004 +ATOM 143 CA ASN A 75 47.021 22.427 -1.138 0.002 +ATOM 144 CB ASN A 75 46.296 23.066 -2.540 0.005 +ATOM 145 CA PRO A 76 49.313 22.349 1.848 0.002 +ATOM 146 CB PRO A 76 50.068 22.940 0.924 0.004 +ATOM 147 CA ALA A 77 47.345 22.928 5.020 0.005 +ATOM 148 CB ALA A 77 46.616 22.955 4.893 0.015 +ATOM 149 CA PRO A 78 47.546 22.155 8.740 0.007 +ATOM 150 CB PRO A 78 47.269 23.422 8.793 0.004 +ATOM 151 CA ARG A 79 45.807 19.113 10.142 0.004 +ATOM 152 CB ARG A 79 45.771 17.199 12.534 0.001 +ATOM 153 CA GLY A 80 42.018 19.021 10.285 0.001 +ATOM 154 CA MET A 81 41.568 22.070 8.067 0.003 +ATOM 155 CB MET A 81 42.520 23.899 8.699 0.002 +ATOM 156 CA PRO A 82 40.814 20.627 4.602 0.002 +ATOM 157 CB PRO A 82 42.143 20.473 4.552 0.000 +ATOM 158 CA GLN A 83 37.140 19.857 4.420 0.009 +ATOM 159 CB GLN A 83 36.381 21.991 4.141 0.002 +ATOM 160 CA ILE A 84 36.576 17.646 1.369 0.012 +ATOM 161 CB ILE A 84 37.893 16.472 1.129 0.003 +ATOM 162 CA GLU A 85 32.920 16.831 0.699 0.004 +ATOM 163 CB GLU A 85 30.857 17.685 0.273 0.015 +ATOM 164 CA VAL A 86 31.101 13.498 0.744 0.004 +ATOM 165 CB VAL A 86 31.674 12.282 0.326 0.009 +ATOM 166 CA THR A 87 27.881 12.028 -0.655 0.007 +ATOM 167 CB THR A 87 27.283 12.938 -1.446 0.009 +ATOM 168 CA PHE A 88 26.987 8.362 -0.418 0.009 +ATOM 169 CB PHE A 88 28.533 6.958 0.681 0.001 +ATOM 170 CA ASP A 89 24.256 8.305 -3.067 0.001 +ATOM 171 CB ASP A 89 23.657 9.276 -4.298 0.004 +ATOM 172 CA ILE A 90 22.109 5.256 -3.777 0.001 +ATOM 173 CB ILE A 90 22.236 4.046 -2.531 0.002 +ATOM 174 CA ASP A 91 19.863 5.713 -6.802 0.003 +ATOM 175 CB ASP A 91 20.661 5.131 -8.232 0.004 +ATOM 176 CA ALA A 92 16.600 3.923 -7.644 0.001 +ATOM 177 CB ALA A 92 16.091 4.221 -8.092 0.002 +ATOM 178 CA ASP A 93 18.388 1.141 -9.524 0.001 +ATOM 179 CB ASP A 93 18.515 1.693 -11.162 0.002 +ATOM 180 CA GLY A 94 20.320 0.148 -6.410 0.000 +ATOM 181 CA ILE A 95 23.438 2.024 -7.471 0.000 +ATOM 182 CB ILE A 95 23.777 1.783 -9.194 0.002 +ATOM 183 CA LEU A 96 25.979 3.240 -4.891 0.001 +ATOM 184 CB LEU A 96 26.921 3.214 -3.193 0.002 +ATOM 185 CA HIS A 97 27.833 6.368 -6.087 0.004 +ATOM 186 CB HIS A 97 26.640 6.636 -7.881 0.004 +ATOM 187 CA VAL A 98 30.650 7.837 -4.030 0.002 +ATOM 188 CB VAL A 98 31.455 7.323 -3.025 0.015 +ATOM 189 CA SER A 99 32.218 11.285 -4.457 0.001 +ATOM 190 CB SER A 99 31.679 12.020 -5.140 0.008 +ATOM 191 CA ALA A 100 35.012 13.706 -3.547 0.001 +ATOM 192 CB ALA A 100 35.600 13.835 -3.993 0.018 +ATOM 193 CA LYS A 101 35.359 17.430 -3.055 0.010 +ATOM 194 CB LYS A 101 33.336 18.360 -4.289 0.004 +ATOM 195 CA ASP A 102 36.111 21.142 -3.583 0.012 +ATOM 196 CB ASP A 102 36.857 22.653 -3.898 0.004 +ATOM 197 CA LYS A 103 35.699 23.549 -0.681 0.001 +ATOM 198 CB LYS A 103 33.886 22.217 0.457 0.002 +ATOM 199 CA ASN A 104 39.180 24.561 -1.799 0.003 +ATOM 200 CB ASN A 104 40.912 24.871 -1.671 0.003 +ATOM 201 CA SER A 105 40.545 23.119 -5.069 0.003 +ATOM 202 CB SER A 105 41.278 22.543 -5.653 0.016 +ATOM 203 CA GLY A 106 37.808 21.945 -7.404 0.003 +ATOM 204 CA LYS A 107 38.803 18.249 -7.402 0.008 +ATOM 205 CB LYS A 107 41.260 18.494 -8.025 0.003 +ATOM 206 CA GLU A 108 36.203 15.522 -7.894 0.013 +ATOM 207 CB GLU A 108 34.020 15.027 -7.660 0.003 +ATOM 208 CA GLN A 109 36.801 11.791 -7.541 0.006 +ATOM 209 CB GLN A 109 38.730 11.264 -8.424 0.001 +ATOM 210 CA LYS A 110 34.163 9.173 -8.300 0.002 +ATOM 211 CB LYS A 110 31.858 10.134 -8.921 0.005 +ATOM 212 CA ILE A 111 33.530 5.538 -7.357 0.004 +ATOM 213 CB ILE A 111 34.062 4.533 -6.000 0.005 +ATOM 214 CA THR A 112 30.438 3.698 -8.582 0.000 +ATOM 215 CB THR A 112 29.666 4.165 -9.648 0.002 +ATOM 216 CA ILE A 113 29.339 0.348 -7.221 0.003 +ATOM 217 CB ILE A 113 30.108 0.399 -5.626 0.007 +ATOM 218 CA LYS A 114 26.809 -2.103 -8.593 0.003 +ATOM 219 CB LYS A 114 27.976 -3.852 -10.058 0.003 +ATOM 220 CA ALA A 115 23.702 -2.987 -6.546 0.001 +ATOM 221 CB ALA A 115 23.129 -2.730 -6.944 0.002 +ATOM 222 CA SER A 116 24.713 -6.633 -6.599 0.002 +ATOM 223 CB SER A 116 25.105 -7.032 -7.601 0.001 +ATOM 224 CA SER A 117 28.038 -5.839 -4.931 0.001 +ATOM 225 CB SER A 117 28.743 -5.197 -5.535 0.004 +ATOM 226 CA GLY A 118 28.348 -6.206 -1.162 0.001 +ATOM 227 CA LEU A 119 27.587 -9.127 1.159 0.002 +ATOM 228 CB LEU A 119 28.332 -8.905 2.921 0.006 +ATOM 229 CA ASN A 120 25.089 -11.844 0.236 0.014 +ATOM 230 CB ASN A 120 25.514 -13.499 0.362 0.004 +ATOM 231 CA GLU A 121 21.963 -12.156 2.341 0.010 +ATOM 232 CB GLU A 121 20.285 -12.989 1.509 0.002 +ATOM 233 CA ASP A 122 23.529 -14.884 4.423 0.014 +ATOM 234 CB ASP A 122 22.943 -16.455 3.952 0.006 +ATOM 235 CA GLU A 123 26.698 -12.863 5.008 0.007 +ATOM 236 CB GLU A 123 27.900 -13.233 3.065 0.006 +ATOM 237 CA ILE A 124 24.459 -9.903 5.720 0.006 +ATOM 238 CB ILE A 124 23.139 -9.469 4.605 0.001 +ATOM 239 CA GLN A 125 22.776 -11.964 8.360 0.002 +ATOM 240 CB GLN A 125 21.582 -13.682 8.155 0.006 +ATOM 241 CA LYS A 126 26.247 -12.845 9.614 0.009 +ATOM 242 CB LYS A 126 28.618 -13.966 9.498 0.001 +ATOM 243 CA MET A 127 27.199 -9.189 9.670 0.007 +ATOM 244 CB MET A 127 29.220 -9.520 9.569 0.008 +ATOM 245 CA VAL A 128 24.356 -8.778 12.187 0.003 +ATOM 246 CB VAL A 128 22.946 -8.601 12.014 0.003 +ATOM 247 CA ARG A 129 25.046 -12.086 13.922 0.002 +ATOM 248 CB ARG A 129 24.251 -14.594 12.402 0.001 +ATOM 249 CA ASP A 130 28.656 -11.152 14.691 0.002 +ATOM 250 CB ASP A 130 29.652 -12.201 13.742 0.003 +ATOM 251 CA ALA A 131 28.028 -7.465 15.280 0.030 +ATOM 252 CB ALA A 131 27.651 -7.069 14.805 0.001 +ATOM 253 CA GLU A 132 25.865 -8.234 18.282 0.013 +ATOM 254 CB GLU A 132 23.971 -9.027 18.052 0.003 +ATOM 255 CA ALA A 133 28.356 -10.872 19.311 0.008 +ATOM 256 CB ALA A 133 28.520 -11.549 19.026 0.024 +ATOM 257 CA ASN A 134 31.155 -8.307 19.651 0.002 +ATOM 258 CB ASN A 134 31.897 -9.418 18.532 0.002 +ATOM 259 CA ALA A 135 28.947 -5.362 20.548 0.005 +ATOM 260 CB ALA A 135 28.269 -5.465 20.758 0.007 +ATOM 261 CA GLU A 136 30.914 -4.892 23.735 0.010 +ATOM 262 CB GLU A 136 31.268 -6.376 25.153 0.003 +ATOM 263 CA ALA A 137 34.151 -5.494 21.825 0.001 +ATOM 264 CB ALA A 137 34.346 -6.127 21.576 0.010 +ATOM 265 CA ASP A 138 33.267 -2.773 19.340 0.005 +ATOM 266 CB ASP A 138 32.706 -3.645 18.023 0.004 +ATOM 267 CA ARG A 139 32.519 -0.610 22.384 0.003 +ATOM 268 CB ARG A 139 30.566 0.517 24.448 0.002 +ATOM 269 CA LYS A 140 36.030 -1.123 23.742 0.000 +ATOM 270 CB LYS A 140 36.280 -2.427 25.903 0.005 +ATOM 271 CA PHE A 141 37.613 -0.941 20.283 0.018 +ATOM 272 CB PHE A 141 38.065 -0.335 18.102 0.001 +ATOM 273 CA GLU A 142 35.996 2.341 19.665 0.017 +ATOM 274 CB GLU A 142 34.002 2.897 19.992 0.004 +ATOM 275 CA GLU A 143 36.816 3.341 23.268 0.004 +ATOM 276 CB GLU A 143 36.267 2.757 25.410 0.001 +ATOM 277 CA LEU A 144 40.543 3.225 22.642 0.002 +ATOM 278 CB LEU A 144 41.832 1.835 22.272 0.004 +ATOM 279 CA VAL A 145 40.025 4.938 19.297 0.002 +ATOM 280 CB VAL A 145 39.883 4.528 17.945 0.003 +ATOM 281 CA GLN A 146 38.573 8.090 20.827 0.003 +ATOM 282 CB GLN A 146 36.821 9.113 21.819 0.003 +ATOM 283 CA THR A 147 40.907 8.026 23.831 0.026 +ATOM 284 CB THR A 147 41.630 7.084 24.636 0.007 +ATOM 285 CA ARG A 148 44.058 7.910 21.775 0.015 +ATOM 286 CB ARG A 148 44.421 6.249 19.402 0.003 +ATOM 287 CA ASN A 149 42.591 10.128 19.052 0.013 +ATOM 288 CB ASN A 149 41.927 9.542 17.626 0.008 +ATOM 289 CA GLN A 150 42.329 12.862 21.659 0.004 +ATOM 290 CB GLN A 150 40.522 12.373 22.949 0.000 +ATOM 291 CA GLY A 151 45.958 12.362 22.543 0.003 +ATOM 292 CA ASP A 152 47.046 12.739 18.945 0.001 +ATOM 293 CB ASP A 152 47.154 12.300 17.266 0.003 +ATOM 294 CA HIS A 153 45.236 16.069 19.079 0.003 +ATOM 295 CB HIS A 153 44.024 17.734 19.540 0.001 +ATOM 296 CA LEU A 154 47.090 16.711 22.316 0.001 +ATOM 297 CB LEU A 154 46.853 16.357 24.228 0.001 +ATOM 298 CA LEU A 155 50.356 15.583 20.770 0.002 +ATOM 299 CB LEU A 155 51.659 14.216 20.329 0.003 +ATOM 300 CA HIS A 156 49.765 17.686 17.675 0.003 +ATOM 301 CB HIS A 156 49.403 17.951 15.586 0.001 +ATOM 302 CA SER A 157 48.475 20.713 19.558 0.002 +ATOM 303 CB SER A 157 47.369 20.723 19.835 0.004 +ATOM 304 CA THR A 158 51.230 20.642 22.138 0.001 +ATOM 305 CB THR A 158 51.610 20.833 23.428 0.011 +ATOM 306 CA ARG A 159 54.027 19.843 19.695 0.019 +ATOM 307 CB ARG A 159 55.165 17.018 19.136 0.002 +ATOM 308 CA LYS A 160 53.566 23.061 17.791 0.006 +ATOM 309 CB LYS A 160 51.465 23.732 17.237 0.005 +ATOM 310 CA GLN A 161 52.183 24.904 20.851 0.010 +ATOM 311 CB GLN A 161 50.151 24.756 21.777 0.001 +ATOM 312 CA VAL A 162 55.516 24.819 22.662 0.014 +ATOM 313 CB VAL A 162 56.283 23.645 22.864 0.002 +ATOM 314 CA GLU A 163 57.337 25.702 19.502 0.018 +ATOM 315 CB GLU A 163 57.160 25.617 17.399 0.010 +ATOM 316 CA GLU A 164 55.312 28.871 19.234 0.010 +ATOM 317 CB GLU A 164 53.296 29.394 18.759 0.000 +ATOM 318 CA ALA A 165 56.060 29.674 22.865 0.009 +ATOM 319 CB ALA A 165 55.888 29.275 23.443 0.020 +ATOM 320 CA GLY A 166 59.768 29.550 22.026 0.003 +ATOM 321 CA ASP A 167 61.650 31.763 24.470 0.010 +ATOM 322 CB ASP A 167 63.043 32.287 23.651 0.002 +ATOM 323 CA LYS A 168 58.357 32.452 26.219 0.003 +ATOM 324 CB LYS A 168 56.476 33.727 25.005 0.003 +ATOM 325 CA LEU A 169 58.387 28.975 27.759 0.001 +ATOM 326 CB LEU A 169 57.779 27.196 27.309 0.002 +ATOM 327 CA PRO A 170 60.464 28.111 30.856 0.007 +ATOM 328 CB PRO A 170 59.476 28.742 31.472 0.001 +ATOM 329 CA ALA A 171 63.297 25.652 30.287 0.010 +ATOM 330 CB ALA A 171 64.023 25.823 30.392 0.008 +ATOM 331 CA ASP A 172 62.226 23.588 33.296 0.006 +ATOM 332 CB ASP A 172 62.845 24.164 34.829 0.002 +ATOM 333 CA ASP A 173 58.748 23.566 31.829 0.001 +ATOM 334 CB ASP A 173 57.872 24.867 32.506 0.001 +ATOM 335 CA LYS A 174 60.000 22.798 28.315 0.002 +ATOM 336 CB LYS A 174 61.083 23.169 26.040 0.001 +ATOM 337 CA THR A 175 61.997 19.816 29.511 0.001 +ATOM 338 CB THR A 175 63.198 19.837 30.230 0.001 +ATOM 339 CA ALA A 176 59.079 18.199 31.324 0.001 +ATOM 340 CB ALA A 176 58.765 18.417 31.940 0.018 +ATOM 341 CA ILE A 177 56.788 18.691 28.355 0.004 +ATOM 342 CB ILE A 177 56.181 20.127 29.128 0.001 +ATOM 343 CA GLU A 178 59.299 17.334 25.881 0.002 +ATOM 344 CB GLU A 178 60.303 18.801 24.438 0.002 +ATOM 345 CA SER A 179 59.652 14.165 27.960 0.002 +ATOM 346 CB SER A 179 60.392 14.218 28.847 0.004 +ATOM 347 CA ALA A 180 55.871 13.941 28.297 0.000 +ATOM 348 CB ALA A 180 55.449 14.412 28.698 0.001 +ATOM 349 CA LEU A 181 55.459 14.457 24.551 0.002 +ATOM 350 CB LEU A 181 55.012 16.196 23.829 0.000 +ATOM 351 CA THR A 182 57.907 11.636 23.863 0.003 +ATOM 352 CB THR A 182 59.286 11.640 23.885 0.002 +ATOM 353 CA ALA A 183 56.111 9.309 26.247 0.002 +ATOM 354 CB ALA A 183 56.074 9.445 26.975 0.009 +ATOM 355 CA LEU A 184 52.788 10.193 24.628 0.001 +ATOM 356 CB LEU A 184 51.205 11.301 24.539 0.002 +ATOM 357 CA GLU A 185 54.135 9.467 21.187 0.002 +ATOM 358 CB GLU A 185 55.412 10.159 19.441 0.002 +ATOM 359 CA THR A 186 55.343 6.100 22.425 0.003 +ATOM 360 CB THR A 186 56.477 5.721 23.119 0.002 +ATOM 361 CA ALA A 187 52.008 5.616 24.169 0.008 +ATOM 362 CB ALA A 187 51.764 5.991 24.761 0.004 +ATOM 363 CA LEU A 188 50.197 6.417 20.929 0.001 +ATOM 364 CB LEU A 188 49.531 8.234 20.716 0.005 +ATOM 365 CA LYS A 189 52.091 3.628 19.169 0.002 +ATOM 366 CB LYS A 189 54.215 4.518 18.106 0.001 +ATOM 367 CA GLY A 190 50.470 0.850 21.197 0.002 +ATOM 368 CA GLU A 191 47.102 -0.506 22.341 0.002 +ATOM 369 CB GLU A 191 46.561 -1.409 20.354 0.004 +ATOM 370 CA ASP A 192 46.785 0.258 26.056 0.004 +ATOM 371 CB ASP A 192 47.528 0.080 27.592 0.002 +ATOM 372 CA LYS A 193 44.264 3.031 26.579 0.003 +ATOM 373 CB LYS A 193 41.761 3.381 27.151 0.004 +ATOM 374 CA ALA A 194 45.214 3.429 30.226 0.001 +ATOM 375 CB ALA A 194 45.206 2.884 30.733 0.001 +ATOM 376 CA ALA A 195 48.803 3.996 29.160 0.001 +ATOM 377 CB ALA A 195 49.236 3.509 28.818 0.002 +ATOM 378 CA ILE A 196 47.654 6.587 26.643 0.002 +ATOM 379 CB ILE A 196 47.136 5.908 25.097 0.002 +ATOM 380 CA GLU A 197 45.428 8.147 29.313 0.001 +ATOM 381 CB GLU A 197 43.407 7.151 29.647 0.002 +ATOM 382 CA ALA A 198 48.138 7.788 31.952 0.002 +ATOM 383 CB ALA A 198 48.542 7.179 32.016 0.020 +ATOM 384 CA LYS A 199 50.607 9.628 29.736 0.001 +ATOM 385 CB LYS A 199 52.410 8.227 28.696 0.009 +ATOM 386 CA MET A 200 47.963 12.130 28.654 0.001 +ATOM 387 CB MET A 200 46.357 11.722 27.259 0.001 +ATOM 388 CA GLN A 201 47.487 13.232 32.244 0.001 +ATOM 389 CB GLN A 201 46.925 12.038 34.060 0.002 +ATOM 390 CA GLU A 202 51.259 13.422 32.595 0.002 +ATOM 391 CB GLU A 202 53.383 12.659 32.351 0.003 +ATOM 392 CA LEU A 203 51.175 15.918 29.766 0.003 +ATOM 393 CB LEU A 203 51.141 15.742 27.850 0.001 +ATOM 394 CA ALA A 204 48.298 17.654 31.530 0.003 +ATOM 395 CB ALA A 204 47.637 17.343 31.674 0.001 +ATOM 396 CA GLN A 205 50.277 17.506 34.754 0.000 +ATOM 397 CB GLN A 205 49.623 15.780 36.024 0.001 +ATOM 398 CA VAL A 206 53.100 19.577 33.270 0.002 +ATOM 399 CB VAL A 206 53.884 18.488 32.934 0.011 +ATOM 400 CA SER A 207 51.699 21.923 30.615 0.006 +ATOM 401 CB SER A 207 51.578 21.165 29.759 0.001 +ATOM 402 CA GLN A 208 50.202 24.438 33.001 0.002 +ATOM 403 CB GLN A 208 49.328 24.752 35.075 0.004 +ATOM 404 CA LYS A 209 52.530 27.299 32.030 0.002 +ATOM 405 CB LYS A 209 53.934 29.401 32.137 0.002 +ATOM 406 CA LEU A 210 52.365 26.475 28.329 0.001 +ATOM 407 CB LEU A 210 52.361 25.740 26.563 0.003 +ATOM 408 CA MET A 211 48.600 26.564 28.496 0.003 +ATOM 409 CB MET A 211 47.993 24.601 28.010 0.001 +ATOM 410 CA GLU A 212 48.864 30.009 30.060 0.003 +ATOM 411 CB GLU A 212 50.213 31.354 31.362 0.002 +ATOM 412 CA ILE A 213 51.190 31.058 27.277 0.005 +ATOM 413 CB ILE A 213 52.949 31.090 27.629 0.002 +ATOM 414 CA ALA A 214 49.121 29.212 24.647 0.002 +ATOM 415 CB ALA A 214 48.998 28.466 24.596 0.020 +ATOM 416 CA GLN A 215 45.945 30.910 25.861 0.001 +ATOM 417 CB GLN A 215 44.546 31.923 27.306 0.002 +TER +ATOM 418 CA ASN B 1 35.852 16.884 12.816 0.001 +ATOM 419 CB ASN B 1 35.854 18.415 13.511 0.003 +ATOM 420 CA ARG B 2 36.745 13.312 11.873 0.006 +ATOM 421 CB ARG B 2 35.786 10.980 13.579 0.001 +ATOM 422 CA LEU B 3 40.097 12.744 10.167 0.005 +ATOM 423 CB LEU B 3 41.190 13.988 11.162 0.003 +ATOM 424 CA LEU B 4 40.347 9.768 7.790 0.002 +ATOM 425 CB LEU B 4 38.690 9.381 8.607 0.011 +ATOM 426 CA LEU B 5 43.847 8.878 6.542 0.000 +ATOM 427 CB LEU B 5 44.744 7.647 7.775 0.001 +ATOM 428 CA THR B 6 46.270 8.578 3.605 0.002 +ATOM 429 CB THR B 6 47.218 9.530 3.065 0.001 +ATOM 430 CA GLY B 7 47.214 5.449 1.640 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.00 ENERGY -2.66764E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.008 +ATOM 2 CB VAL A 1 2.609 0.751 -0.160 0.002 +ATOM 3 CA LEU A 2 3.724 -3.781 0.000 0.003 +ATOM 4 CB LEU A 2 2.966 -5.342 -0.951 0.004 +ATOM 5 CA LEU A 3 7.496 -3.837 0.363 0.001 +ATOM 6 CB LEU A 3 8.082 -4.604 -1.128 0.014 +ATOM 7 CA LEU A 4 10.151 -1.131 0.337 0.002 +ATOM 8 CB LEU A 4 9.815 -0.004 1.926 0.005 +ATOM 9 CA ASP A 5 13.615 -1.405 -1.216 0.003 +ATOM 10 CB ASP A 5 13.406 -0.922 -2.856 0.001 +ATOM 11 CA VAL A 6 16.006 -1.006 1.716 0.010 +ATOM 12 CB VAL A 6 15.212 -1.462 2.782 0.001 +ATOM 13 CA THR A 7 19.759 -1.049 2.469 0.006 +ATOM 14 CB THR A 7 20.506 0.066 2.853 0.003 +ATOM 15 CA PRO A 8 20.293 -4.126 4.636 0.003 +ATOM 16 CB PRO A 8 20.812 -4.688 3.489 0.002 +ATOM 17 CA LEU A 9 23.674 -3.071 6.057 0.002 +ATOM 18 CB LEU A 9 24.680 -4.704 6.363 0.003 +ATOM 19 CA SER A 10 25.341 0.205 6.945 0.001 +ATOM 20 CB SER A 10 25.368 0.364 8.064 0.005 +ATOM 21 CA LEU A 11 27.242 2.050 4.207 0.002 +ATOM 22 CB LEU A 11 26.357 1.508 2.567 0.000 +ATOM 23 CA GLY A 12 30.674 3.241 5.280 0.002 +ATOM 24 CA ILE A 13 34.075 5.057 5.403 0.001 +ATOM 25 CB ILE A 13 33.480 6.422 6.381 0.007 +ATOM 26 CA GLU A 14 37.336 4.586 7.362 0.002 +ATOM 27 CB GLU A 14 39.130 3.117 7.466 0.003 +ATOM 28 CA THR A 15 38.910 5.927 10.500 0.000 +ATOM 29 CB THR A 15 38.640 6.263 11.743 0.006 +ATOM 30 CA MET A 16 42.347 7.241 11.587 0.002 +ATOM 31 CB MET A 16 42.813 9.178 12.446 0.005 +ATOM 32 CA GLY A 17 42.945 4.173 13.763 0.009 +ATOM 33 CA GLY A 18 40.484 1.844 12.092 0.002 +ATOM 34 CA VAL A 19 36.778 2.666 12.682 0.002 +ATOM 35 CB VAL A 19 36.206 3.419 13.715 0.006 +ATOM 36 CA MET A 20 34.140 2.812 9.904 0.000 +ATOM 37 CB MET A 20 32.272 1.832 9.242 0.001 +ATOM 38 CA THR A 21 31.926 5.780 10.637 0.000 +ATOM 39 CB THR A 21 30.908 6.394 11.254 0.006 +ATOM 40 CA THR A 22 28.720 5.229 8.667 0.004 +ATOM 41 CB THR A 22 27.658 4.607 9.320 0.008 +ATOM 42 CA LEU A 23 27.226 7.610 6.114 0.005 +ATOM 43 CB LEU A 23 28.705 8.580 5.328 0.005 +ATOM 44 CA ILE A 24 24.399 5.196 5.357 0.003 +ATOM 45 CB ILE A 24 23.832 5.486 3.699 0.006 +ATOM 46 CA ALA A 25 22.382 3.539 8.153 0.001 +ATOM 47 CB ALA A 25 22.134 4.034 8.658 0.007 +ATOM 48 CA LYS A 26 20.722 0.158 8.681 0.001 +ATOM 49 CB LYS A 26 20.660 -1.924 10.202 0.006 +ATOM 50 CA ASN A 27 17.429 -0.501 6.918 0.002 +ATOM 51 CB ASN A 27 17.120 -1.778 7.991 0.004 +ATOM 52 CA THR A 28 17.469 2.875 5.207 0.000 +ATOM 53 CB THR A 28 18.442 3.858 5.439 0.008 +ATOM 54 CA THR A 29 15.142 3.243 2.249 0.004 +ATOM 55 CB THR A 29 13.808 3.536 2.524 0.004 +ATOM 56 CA ILE A 30 16.690 3.711 -1.231 0.001 +ATOM 57 CB ILE A 30 17.747 2.370 -1.749 0.002 +ATOM 58 CA PRO A 31 16.706 7.003 -3.078 0.004 +ATOM 59 CB PRO A 31 15.729 6.715 -3.961 0.003 +ATOM 60 CA THR A 32 19.239 8.360 -0.598 0.005 +ATOM 61 CB THR A 32 19.344 7.570 0.544 0.001 +ATOM 62 CA LYS A 33 21.803 11.117 -0.591 0.003 +ATOM 63 CB LYS A 33 22.649 12.837 -2.290 0.001 +ATOM 64 CA HIS A 34 23.814 11.306 2.660 0.003 +ATOM 65 CB HIS A 34 22.333 10.298 3.802 0.002 +ATOM 66 CA SER A 35 26.713 13.644 3.531 0.004 +ATOM 67 CB SER A 35 26.685 14.305 2.621 0.002 +ATOM 68 CA GLN A 36 29.713 14.152 5.805 0.000 +ATOM 69 CB GLN A 36 30.002 13.145 7.833 0.001 +ATOM 70 CA VAL A 37 32.566 16.528 6.565 0.000 +ATOM 71 CB VAL A 37 32.836 17.850 6.325 0.005 +ATOM 72 CA PHE A 38 35.832 14.771 7.402 0.003 +ATOM 73 CB PHE A 38 34.794 12.891 6.489 0.006 +ATOM 74 CA SER A 39 39.374 16.069 7.177 0.005 +ATOM 75 CB SER A 39 39.771 17.126 7.188 0.001 +ATOM 76 CA THR A 40 42.990 15.082 6.524 0.008 +ATOM 77 CB THR A 40 43.940 15.956 5.936 0.003 +ATOM 78 CA ALA A 41 44.994 13.796 9.467 0.005 +ATOM 79 CB ALA A 41 44.822 13.090 9.462 0.002 +ATOM 80 CA GLU A 42 48.423 15.271 9.001 0.001 +ATOM 81 CB GLU A 42 49.626 13.877 8.099 0.007 +ATOM 82 CA ASP A 43 50.425 18.379 8.178 0.002 +ATOM 83 CB ASP A 43 50.527 19.053 9.786 0.001 +ATOM 84 CA ASN A 44 50.730 18.504 4.411 0.002 +ATOM 85 CB ASN A 44 52.078 19.174 3.688 0.003 +ATOM 86 CA GLN A 45 48.597 15.397 3.791 0.002 +ATOM 87 CB GLN A 45 47.478 13.606 4.667 0.006 +ATOM 88 CA SER A 46 49.048 15.665 0.034 0.000 +ATOM 89 CB SER A 46 49.585 15.681 -0.961 0.003 +ATOM 90 CA ALA A 47 46.245 13.397 -1.040 0.002 +ATOM 91 CB ALA A 47 46.333 13.479 -1.770 0.010 +ATOM 92 CA VAL A 48 45.296 9.737 -1.114 0.002 +ATOM 93 CB VAL A 48 44.665 10.256 0.050 0.001 +ATOM 94 CA SER A 49 42.617 7.693 0.620 0.004 +ATOM 95 CB SER A 49 43.163 6.806 1.121 0.008 +ATOM 96 CA ILE A 50 39.110 6.224 0.605 0.002 +ATOM 97 CB ILE A 50 38.009 7.498 0.107 0.001 +ATOM 98 CA HIS A 51 37.973 2.621 1.390 0.001 +ATOM 99 CB HIS A 51 38.541 0.926 2.686 0.001 +ATOM 100 CA VAL A 52 34.261 1.880 1.280 0.009 +ATOM 101 CB VAL A 52 33.280 2.425 0.525 0.001 +ATOM 102 CA LEU A 53 32.702 -0.619 3.710 0.004 +ATOM 103 CB LEU A 53 34.131 -1.117 4.922 0.001 +ATOM 104 CA GLN A 54 29.306 -2.282 3.905 0.005 +ATOM 105 CB GLN A 54 27.872 -3.816 2.984 0.001 +ATOM 106 CA GLY A 55 28.497 -2.681 7.564 0.006 +ATOM 107 CA GLU A 56 27.805 -3.293 11.245 0.002 +ATOM 108 CB GLU A 56 25.584 -2.928 11.133 0.002 +ATOM 109 CA ARG A 57 31.287 -3.498 12.730 0.003 +ATOM 110 CB ARG A 57 32.153 -6.141 13.970 0.008 +ATOM 111 CA LYS A 58 33.085 -0.509 14.235 0.004 +ATOM 112 CB LYS A 58 31.241 -0.297 15.923 0.001 +ATOM 113 CA ARG A 59 36.493 -2.022 13.482 0.003 +ATOM 114 CB ARG A 59 38.645 -3.583 14.983 0.005 +ATOM 115 CA ALA A 60 36.718 -1.298 9.733 0.005 +ATOM 116 CB ALA A 60 37.098 -0.701 9.459 0.004 +ATOM 117 CA ALA A 61 38.585 -4.530 9.090 0.005 +ATOM 118 CB ALA A 61 39.237 -4.397 9.409 0.013 +ATOM 119 CA ASP A 62 35.540 -6.439 10.333 0.007 +ATOM 120 CB ASP A 62 36.050 -6.591 11.955 0.000 +ATOM 121 CA ASN A 63 33.327 -4.908 7.646 0.002 +ATOM 122 CB ASN A 63 32.697 -3.625 8.555 0.001 +ATOM 123 CA LYS A 64 33.250 -5.890 3.978 0.000 +ATOM 124 CB LYS A 64 32.380 -6.964 1.857 0.003 +ATOM 125 CA SER A 65 35.364 -3.496 1.953 0.001 +ATOM 126 CB SER A 65 36.459 -3.594 1.597 0.005 +ATOM 127 CA LEU A 66 33.385 -2.630 -1.185 0.005 +ATOM 128 CB LEU A 66 31.536 -2.597 -0.573 0.000 +ATOM 129 CA GLY A 67 36.230 -0.715 -2.813 0.002 +ATOM 130 CA GLN A 68 39.018 1.861 -2.752 0.004 +ATOM 131 CB GLN A 68 40.793 1.850 -1.361 0.003 +ATOM 132 CA PHE A 69 39.364 5.533 -3.608 0.005 +ATOM 133 CB PHE A 69 37.699 6.944 -4.370 0.003 +ATOM 134 CA ASN A 70 41.919 8.339 -4.044 0.002 +ATOM 135 CB ASN A 70 43.301 7.464 -3.631 0.005 +ATOM 136 CA LEU A 71 41.344 12.029 -4.607 0.004 +ATOM 137 CB LEU A 71 40.429 13.653 -3.995 0.004 +ATOM 138 CA ASP A 72 44.630 13.979 -4.830 0.005 +ATOM 139 CB ASP A 72 45.480 13.428 -6.252 0.003 +ATOM 140 CA GLY A 73 46.109 17.488 -5.024 0.006 +ATOM 141 CA ILE A 74 45.391 19.003 -1.623 0.004 +ATOM 142 CB ILE A 74 46.212 18.617 -0.102 0.001 +ATOM 143 CA ASN A 75 47.031 22.435 -1.152 0.003 +ATOM 144 CB ASN A 75 46.302 23.070 -2.557 0.004 +ATOM 145 CA PRO A 76 49.321 22.354 1.835 0.001 +ATOM 146 CB PRO A 76 50.073 22.943 0.918 0.002 +ATOM 147 CA ALA A 77 47.348 22.934 5.008 0.002 +ATOM 148 CB ALA A 77 46.612 22.960 4.877 0.015 +ATOM 149 CA PRO A 78 47.546 22.173 8.737 0.003 +ATOM 150 CB PRO A 78 47.272 23.436 8.783 0.004 +ATOM 151 CA ARG A 79 45.815 19.125 10.134 0.010 +ATOM 152 CB ARG A 79 45.778 17.212 12.524 0.002 +ATOM 153 CA GLY A 80 42.019 19.038 10.274 0.005 +ATOM 154 CA MET A 81 41.576 22.075 8.061 0.005 +ATOM 155 CB MET A 81 42.527 23.904 8.686 0.005 +ATOM 156 CA PRO A 82 40.820 20.628 4.591 0.006 +ATOM 157 CB PRO A 82 42.153 20.479 4.543 0.007 +ATOM 158 CA GLN A 83 37.154 19.869 4.418 0.002 +ATOM 159 CB GLN A 83 36.391 21.997 4.135 0.007 +ATOM 160 CA ILE A 84 36.583 17.647 1.372 0.002 +ATOM 161 CB ILE A 84 37.896 16.481 1.125 0.002 +ATOM 162 CA GLU A 85 32.918 16.832 0.699 0.002 +ATOM 163 CB GLU A 85 30.853 17.694 0.263 0.001 +ATOM 164 CA VAL A 86 31.113 13.497 0.730 0.002 +ATOM 165 CB VAL A 86 31.690 12.283 0.322 0.001 +ATOM 166 CA THR A 87 27.893 12.039 -0.663 0.004 +ATOM 167 CB THR A 87 27.293 12.935 -1.456 0.001 +ATOM 168 CA PHE A 88 26.990 8.372 -0.430 0.002 +ATOM 169 CB PHE A 88 28.543 6.963 0.675 0.000 +ATOM 170 CA ASP A 89 24.266 8.320 -3.069 0.009 +ATOM 171 CB ASP A 89 23.666 9.285 -4.299 0.003 +ATOM 172 CA ILE A 90 22.112 5.255 -3.781 0.006 +ATOM 173 CB ILE A 90 22.241 4.047 -2.532 0.003 +ATOM 174 CA ASP A 91 19.871 5.720 -6.812 0.000 +ATOM 175 CB ASP A 91 20.672 5.129 -8.238 0.000 +ATOM 176 CA ALA A 92 16.612 3.928 -7.646 0.001 +ATOM 177 CB ALA A 92 16.095 4.221 -8.093 0.002 +ATOM 178 CA ASP A 93 18.389 1.143 -9.523 0.003 +ATOM 179 CB ASP A 93 18.523 1.698 -11.162 0.001 +ATOM 180 CA GLY A 94 20.328 0.147 -6.412 0.004 +ATOM 181 CA ILE A 95 23.447 2.028 -7.469 0.002 +ATOM 182 CB ILE A 95 23.782 1.782 -9.195 0.001 +ATOM 183 CA LEU A 96 25.985 3.245 -4.899 0.004 +ATOM 184 CB LEU A 96 26.931 3.220 -3.199 0.006 +ATOM 185 CA HIS A 97 27.840 6.367 -6.083 0.003 +ATOM 186 CB HIS A 97 26.651 6.642 -7.881 0.001 +ATOM 187 CA VAL A 98 30.663 7.841 -4.035 0.001 +ATOM 188 CB VAL A 98 31.472 7.322 -3.034 0.001 +ATOM 189 CA SER A 99 32.218 11.285 -4.467 0.004 +ATOM 190 CB SER A 99 31.678 12.021 -5.149 0.003 +ATOM 191 CA ALA A 100 35.024 13.708 -3.554 0.003 +ATOM 192 CB ALA A 100 35.602 13.826 -4.000 0.003 +ATOM 193 CA LYS A 101 35.366 17.431 -3.066 0.006 +ATOM 194 CB LYS A 101 33.339 18.360 -4.296 0.004 +ATOM 195 CA ASP A 102 36.109 21.135 -3.596 0.004 +ATOM 196 CB ASP A 102 36.863 22.652 -3.912 0.005 +ATOM 197 CA LYS A 103 35.706 23.545 -0.691 0.003 +ATOM 198 CB LYS A 103 33.896 22.220 0.449 0.005 +ATOM 199 CA ASN A 104 39.189 24.573 -1.811 0.002 +ATOM 200 CB ASN A 104 40.921 24.879 -1.679 0.006 +ATOM 201 CA SER A 105 40.553 23.120 -5.065 0.001 +ATOM 202 CB SER A 105 41.288 22.550 -5.652 0.002 +ATOM 203 CA GLY A 106 37.822 21.946 -7.424 0.006 +ATOM 204 CA LYS A 107 38.806 18.257 -7.412 0.005 +ATOM 205 CB LYS A 107 41.266 18.493 -8.037 0.002 +ATOM 206 CA GLU A 108 36.210 15.519 -7.917 0.001 +ATOM 207 CB GLU A 108 34.026 15.026 -7.670 0.001 +ATOM 208 CA GLN A 109 36.811 11.798 -7.554 0.003 +ATOM 209 CB GLN A 109 38.738 11.269 -8.430 0.008 +ATOM 210 CA LYS A 110 34.174 9.175 -8.310 0.005 +ATOM 211 CB LYS A 110 31.862 10.139 -8.930 0.001 +ATOM 212 CA ILE A 111 33.530 5.545 -7.364 0.001 +ATOM 213 CB ILE A 111 34.065 4.541 -6.000 0.002 +ATOM 214 CA THR A 112 30.445 3.707 -8.586 0.003 +ATOM 215 CB THR A 112 29.675 4.171 -9.652 0.004 +ATOM 216 CA ILE A 113 29.346 0.347 -7.222 0.003 +ATOM 217 CB ILE A 113 30.120 0.409 -5.625 0.004 +ATOM 218 CA LYS A 114 26.811 -2.093 -8.585 0.007 +ATOM 219 CB LYS A 114 27.987 -3.847 -10.056 0.004 +ATOM 220 CA ALA A 115 23.715 -2.993 -6.544 0.006 +ATOM 221 CB ALA A 115 23.135 -2.724 -6.945 0.003 +ATOM 222 CA SER A 116 24.719 -6.626 -6.598 0.001 +ATOM 223 CB SER A 116 25.109 -7.031 -7.597 0.004 +ATOM 224 CA SER A 117 28.038 -5.838 -4.932 0.000 +ATOM 225 CB SER A 117 28.751 -5.189 -5.540 0.007 +ATOM 226 CA GLY A 118 28.361 -6.202 -1.165 0.004 +ATOM 227 CA LEU A 119 27.592 -9.125 1.163 0.002 +ATOM 228 CB LEU A 119 28.340 -8.894 2.929 0.002 +ATOM 229 CA ASN A 120 25.092 -11.840 0.241 0.009 +ATOM 230 CB ASN A 120 25.524 -13.498 0.369 0.010 +ATOM 231 CA GLU A 121 21.958 -12.153 2.344 0.003 +ATOM 232 CB GLU A 121 20.294 -12.982 1.513 0.006 +ATOM 233 CA ASP A 122 23.534 -14.871 4.435 0.002 +ATOM 234 CB ASP A 122 22.950 -16.441 3.955 0.001 +ATOM 235 CA GLU A 123 26.709 -12.847 5.018 0.008 +ATOM 236 CB GLU A 123 27.912 -13.232 3.070 0.005 +ATOM 237 CA ILE A 124 24.456 -9.891 5.722 0.005 +ATOM 238 CB ILE A 124 23.146 -9.461 4.610 0.005 +ATOM 239 CA GLN A 125 22.783 -11.957 8.358 0.012 +ATOM 240 CB GLN A 125 21.593 -13.670 8.160 0.006 +ATOM 241 CA LYS A 126 26.255 -12.836 9.620 0.001 +ATOM 242 CB LYS A 126 28.624 -13.958 9.504 0.004 +ATOM 243 CA MET A 127 27.220 -9.189 9.666 0.005 +ATOM 244 CB MET A 127 29.232 -9.518 9.574 0.003 +ATOM 245 CA VAL A 128 24.359 -8.764 12.193 0.000 +ATOM 246 CB VAL A 128 22.958 -8.593 12.017 0.000 +ATOM 247 CA ARG A 129 25.057 -12.069 13.929 0.002 +ATOM 248 CB ARG A 129 24.260 -14.584 12.404 0.002 +ATOM 249 CA ASP A 130 28.666 -11.143 14.694 0.001 +ATOM 250 CB ASP A 130 29.659 -12.193 13.749 0.003 +ATOM 251 CA ALA A 131 28.034 -7.452 15.271 0.001 +ATOM 252 CB ALA A 131 27.659 -7.056 14.803 0.012 +ATOM 253 CA GLU A 132 25.850 -8.234 18.281 0.004 +ATOM 254 CB GLU A 132 23.977 -9.020 18.056 0.004 +ATOM 255 CA ALA A 133 28.374 -10.849 19.309 0.001 +ATOM 256 CB ALA A 133 28.535 -11.523 19.034 0.006 +ATOM 257 CA ASN A 134 31.160 -8.292 19.651 0.001 +ATOM 258 CB ASN A 134 31.908 -9.404 18.535 0.001 +ATOM 259 CA ALA A 135 28.960 -5.345 20.544 0.001 +ATOM 260 CB ALA A 135 28.280 -5.445 20.758 0.008 +ATOM 261 CA GLU A 136 30.922 -4.886 23.743 0.004 +ATOM 262 CB GLU A 136 31.279 -6.362 25.150 0.000 +ATOM 263 CA ALA A 137 34.147 -5.483 21.822 0.000 +ATOM 264 CB ALA A 137 34.344 -6.113 21.578 0.000 +ATOM 265 CA ASP A 138 33.282 -2.761 19.343 0.002 +ATOM 266 CB ASP A 138 32.717 -3.632 18.018 0.006 +ATOM 267 CA ARG A 139 32.531 -0.593 22.375 0.000 +ATOM 268 CB ARG A 139 30.575 0.534 24.443 0.001 +ATOM 269 CA LYS A 140 36.039 -1.109 23.741 0.001 +ATOM 270 CB LYS A 140 36.287 -2.415 25.896 0.006 +ATOM 271 CA PHE A 141 37.617 -0.929 20.284 0.006 +ATOM 272 CB PHE A 141 38.071 -0.323 18.104 0.001 +ATOM 273 CA GLU A 142 35.986 2.356 19.666 0.007 +ATOM 274 CB GLU A 142 34.011 2.907 19.991 0.005 +ATOM 275 CA GLU A 143 36.819 3.354 23.256 0.002 +ATOM 276 CB GLU A 143 36.271 2.772 25.407 0.006 +ATOM 277 CA LEU A 144 40.553 3.244 22.638 0.002 +ATOM 278 CB LEU A 144 41.835 1.851 22.274 0.003 +ATOM 279 CA VAL A 145 40.025 4.953 19.296 0.002 +ATOM 280 CB VAL A 145 39.888 4.543 17.945 0.005 +ATOM 281 CA GLN A 146 38.581 8.106 20.825 0.001 +ATOM 282 CB GLN A 146 36.827 9.124 21.818 0.002 +ATOM 283 CA THR A 147 40.916 8.039 23.815 0.001 +ATOM 284 CB THR A 147 41.638 7.099 24.624 0.010 +ATOM 285 CA ARG A 148 44.061 7.904 21.763 0.003 +ATOM 286 CB ARG A 148 44.425 6.260 19.400 0.005 +ATOM 287 CA ASN A 149 42.599 10.150 19.037 0.013 +ATOM 288 CB ASN A 149 41.940 9.554 17.628 0.005 +ATOM 289 CA GLN A 150 42.337 12.883 21.648 0.002 +ATOM 290 CB GLN A 150 40.528 12.389 22.943 0.001 +ATOM 291 CA GLY A 151 45.975 12.376 22.544 0.001 +ATOM 292 CA ASP A 152 47.049 12.756 18.941 0.001 +ATOM 293 CB ASP A 152 47.158 12.312 17.264 0.007 +ATOM 294 CA HIS A 153 45.244 16.075 19.066 0.002 +ATOM 295 CB HIS A 153 44.033 17.748 19.529 0.006 +ATOM 296 CA LEU A 154 47.096 16.730 22.304 0.003 +ATOM 297 CB LEU A 154 46.857 16.372 24.218 0.003 +ATOM 298 CA LEU A 155 50.361 15.595 20.765 0.001 +ATOM 299 CB LEU A 155 51.664 14.230 20.326 0.000 +ATOM 300 CA HIS A 156 49.774 17.698 17.674 0.002 +ATOM 301 CB HIS A 156 49.412 17.963 15.582 0.002 +ATOM 302 CA SER A 157 48.486 20.727 19.550 0.003 +ATOM 303 CB SER A 157 47.374 20.732 19.830 0.004 +ATOM 304 CA THR A 158 51.235 20.651 22.135 0.004 +ATOM 305 CB THR A 158 51.615 20.837 23.419 0.002 +ATOM 306 CA ARG A 159 54.036 19.858 19.686 0.001 +ATOM 307 CB ARG A 159 55.174 17.029 19.126 0.001 +ATOM 308 CA LYS A 160 53.556 23.078 17.774 0.002 +ATOM 309 CB LYS A 160 51.476 23.748 17.224 0.003 +ATOM 310 CA GLN A 161 52.202 24.909 20.841 0.000 +ATOM 311 CB GLN A 161 50.160 24.767 21.768 0.000 +ATOM 312 CA VAL A 162 55.526 24.833 22.642 0.001 +ATOM 313 CB VAL A 162 56.292 23.655 22.855 0.010 +ATOM 314 CA GLU A 163 57.346 25.713 19.483 0.002 +ATOM 315 CB GLU A 163 57.163 25.627 17.394 0.005 +ATOM 316 CA GLU A 164 55.304 28.875 19.218 0.007 +ATOM 317 CB GLU A 164 53.300 29.406 18.746 0.001 +ATOM 318 CA ALA A 165 56.072 29.684 22.849 0.003 +ATOM 319 CB ALA A 165 55.903 29.290 23.420 0.004 +ATOM 320 CA GLY A 166 59.782 29.554 22.011 0.000 +ATOM 321 CA ASP A 167 61.660 31.785 24.464 0.000 +ATOM 322 CB ASP A 167 63.055 32.301 23.637 0.001 +ATOM 323 CA LYS A 168 58.374 32.470 26.209 0.002 +ATOM 324 CB LYS A 168 56.484 33.744 24.996 0.001 +ATOM 325 CA LEU A 169 58.394 28.992 27.749 0.002 +ATOM 326 CB LEU A 169 57.784 27.214 27.301 0.000 +ATOM 327 CA PRO A 170 60.469 28.125 30.841 0.001 +ATOM 328 CB PRO A 170 59.481 28.761 31.463 0.003 +ATOM 329 CA ALA A 171 63.314 25.665 30.265 0.001 +ATOM 330 CB ALA A 171 64.033 25.832 30.379 0.029 +ATOM 331 CA ASP A 172 62.242 23.606 33.288 0.002 +ATOM 332 CB ASP A 172 62.855 24.182 34.814 0.003 +ATOM 333 CA ASP A 173 58.761 23.582 31.821 0.003 +ATOM 334 CB ASP A 173 57.879 24.883 32.494 0.004 +ATOM 335 CA LYS A 174 59.999 22.816 28.307 0.001 +ATOM 336 CB LYS A 174 61.089 23.183 26.031 0.003 +ATOM 337 CA THR A 175 62.007 19.831 29.505 0.002 +ATOM 338 CB THR A 175 63.205 19.851 30.222 0.000 +ATOM 339 CA ALA A 176 59.090 18.218 31.309 0.004 +ATOM 340 CB ALA A 176 58.783 18.442 31.928 0.008 +ATOM 341 CA ILE A 177 56.796 18.708 28.349 0.003 +ATOM 342 CB ILE A 177 56.186 20.145 29.116 0.001 +ATOM 343 CA GLU A 178 59.295 17.353 25.873 0.002 +ATOM 344 CB GLU A 178 60.308 18.815 24.433 0.005 +ATOM 345 CA SER A 179 59.666 14.185 27.957 0.005 +ATOM 346 CB SER A 179 60.403 14.230 28.842 0.003 +ATOM 347 CA ALA A 180 55.876 13.958 28.293 0.013 +ATOM 348 CB ALA A 180 55.460 14.429 28.691 0.002 +ATOM 349 CA LEU A 181 55.468 14.471 24.540 0.006 +ATOM 350 CB LEU A 181 55.020 16.210 23.822 0.003 +ATOM 351 CA THR A 182 57.908 11.656 23.856 0.002 +ATOM 352 CB THR A 182 59.294 11.658 23.881 0.006 +ATOM 353 CA ALA A 183 56.124 9.330 26.239 0.001 +ATOM 354 CB ALA A 183 56.090 9.462 26.971 0.004 +ATOM 355 CA LEU A 184 52.793 10.210 24.624 0.005 +ATOM 356 CB LEU A 184 51.208 11.315 24.535 0.004 +ATOM 357 CA GLU A 185 54.141 9.479 21.183 0.002 +ATOM 358 CB GLU A 185 55.423 10.169 19.435 0.003 +ATOM 359 CA THR A 186 55.355 6.114 22.427 0.003 +ATOM 360 CB THR A 186 56.482 5.734 23.119 0.000 +ATOM 361 CA ALA A 187 52.016 5.641 24.163 0.002 +ATOM 362 CB ALA A 187 51.771 6.011 24.761 0.000 +ATOM 363 CA LEU A 188 50.211 6.436 20.928 0.002 +ATOM 364 CB LEU A 188 49.544 8.248 20.708 0.007 +ATOM 365 CA LYS A 189 52.096 3.641 19.167 0.001 +ATOM 366 CB LYS A 189 54.223 4.530 18.105 0.001 +ATOM 367 CA GLY A 190 50.486 0.871 21.196 0.005 +ATOM 368 CA GLU A 191 47.105 -0.493 22.338 0.003 +ATOM 369 CB GLU A 191 46.569 -1.394 20.359 0.004 +ATOM 370 CA ASP A 192 46.796 0.269 26.050 0.004 +ATOM 371 CB ASP A 192 47.537 0.091 27.591 0.002 +ATOM 372 CA LYS A 193 44.276 3.059 26.576 0.001 +ATOM 373 CB LYS A 193 41.770 3.403 27.150 0.000 +ATOM 374 CA ALA A 194 45.216 3.447 30.223 0.001 +ATOM 375 CB ALA A 194 45.214 2.899 30.729 0.002 +ATOM 376 CA ALA A 195 48.813 4.015 29.160 0.003 +ATOM 377 CB ALA A 195 49.242 3.528 28.817 0.002 +ATOM 378 CA ILE A 196 47.660 6.603 26.645 0.002 +ATOM 379 CB ILE A 196 47.146 5.927 25.094 0.004 +ATOM 380 CA GLU A 197 45.441 8.171 29.303 0.006 +ATOM 381 CB GLU A 197 43.413 7.164 29.641 0.003 +ATOM 382 CA ALA A 198 48.146 7.803 31.953 0.000 +ATOM 383 CB ALA A 198 48.540 7.187 32.016 0.008 +ATOM 384 CA LYS A 199 50.611 9.643 29.720 0.002 +ATOM 385 CB LYS A 199 52.415 8.242 28.683 0.002 +ATOM 386 CA MET A 200 47.973 12.149 28.656 0.003 +ATOM 387 CB MET A 200 46.366 11.737 27.256 0.001 +ATOM 388 CA GLN A 201 47.492 13.252 32.227 0.002 +ATOM 389 CB GLN A 201 46.930 12.058 34.051 0.001 +ATOM 390 CA GLU A 202 51.268 13.433 32.595 0.002 +ATOM 391 CB GLU A 202 53.393 12.672 32.345 0.003 +ATOM 392 CA LEU A 203 51.186 15.935 29.753 0.004 +ATOM 393 CB LEU A 203 51.150 15.759 27.841 0.002 +ATOM 394 CA ALA A 204 48.300 17.678 31.517 0.005 +ATOM 395 CB ALA A 204 47.643 17.364 31.665 0.004 +ATOM 396 CA GLN A 205 50.284 17.523 34.743 0.002 +ATOM 397 CB GLN A 205 49.631 15.796 36.018 0.001 +ATOM 398 CA VAL A 206 53.105 19.595 33.264 0.004 +ATOM 399 CB VAL A 206 53.887 18.500 32.918 0.006 +ATOM 400 CA SER A 207 51.710 21.944 30.595 0.001 +ATOM 401 CB SER A 207 51.583 21.180 29.747 0.005 +ATOM 402 CA GLN A 208 50.204 24.461 32.990 0.001 +ATOM 403 CB GLN A 208 49.333 24.774 35.058 0.002 +ATOM 404 CA LYS A 209 52.533 27.315 32.023 0.001 +ATOM 405 CB LYS A 209 53.938 29.420 32.127 0.003 +ATOM 406 CA LEU A 210 52.369 26.494 28.318 0.001 +ATOM 407 CB LEU A 210 52.374 25.756 26.550 0.008 +ATOM 408 CA MET A 211 48.609 26.575 28.489 0.002 +ATOM 409 CB MET A 211 47.998 24.619 27.999 0.001 +ATOM 410 CA GLU A 212 48.867 30.026 30.052 0.001 +ATOM 411 CB GLU A 212 50.223 31.373 31.351 0.001 +ATOM 412 CA ILE A 213 51.193 31.075 27.263 0.001 +ATOM 413 CB ILE A 213 52.958 31.102 27.618 0.000 +ATOM 414 CA ALA A 214 49.123 29.222 24.644 0.006 +ATOM 415 CB ALA A 214 49.005 28.473 24.596 0.003 +ATOM 416 CA GLN A 215 45.948 30.931 25.841 0.003 +ATOM 417 CB GLN A 215 44.550 31.940 27.291 0.001 +TER +ATOM 418 CA ASN B 1 35.856 16.894 12.807 0.004 +ATOM 419 CB ASN B 1 35.856 18.428 13.501 0.000 +ATOM 420 CA ARG B 2 36.759 13.327 11.871 0.002 +ATOM 421 CB ARG B 2 35.795 10.993 13.573 0.005 +ATOM 422 CA LEU B 3 40.103 12.757 10.168 0.003 +ATOM 423 CB LEU B 3 41.192 13.997 11.157 0.008 +ATOM 424 CA LEU B 4 40.360 9.787 7.782 0.005 +ATOM 425 CB LEU B 4 38.697 9.390 8.592 0.001 +ATOM 426 CA LEU B 5 43.850 8.884 6.540 0.003 +ATOM 427 CB LEU B 5 44.751 7.654 7.773 0.001 +ATOM 428 CA THR B 6 46.283 8.588 3.600 0.005 +ATOM 429 CB THR B 6 47.226 9.538 3.061 0.009 +ATOM 430 CA GLY B 7 47.225 5.449 1.639 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.10 ENERGY -2.82341E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.006 +ATOM 2 CB VAL A 1 2.612 0.749 -0.173 0.002 +ATOM 3 CA LEU A 2 3.719 -3.785 0.000 0.009 +ATOM 4 CB LEU A 2 2.968 -5.343 -0.951 0.005 +ATOM 5 CA LEU A 3 7.498 -3.841 0.366 0.005 +ATOM 6 CB LEU A 3 8.083 -4.612 -1.147 0.029 +ATOM 7 CA LEU A 4 10.147 -1.133 0.328 0.001 +ATOM 8 CB LEU A 4 9.816 0.001 1.917 0.005 +ATOM 9 CA ASP A 5 13.611 -1.413 -1.226 0.003 +ATOM 10 CB ASP A 5 13.406 -0.926 -2.863 0.001 +ATOM 11 CA VAL A 6 16.015 -1.004 1.701 0.011 +ATOM 12 CB VAL A 6 15.210 -1.461 2.776 0.001 +ATOM 13 CA THR A 7 19.753 -1.052 2.447 0.007 +ATOM 14 CB THR A 7 20.498 0.067 2.842 0.004 +ATOM 15 CA PRO A 8 20.292 -4.115 4.629 0.002 +ATOM 16 CB PRO A 8 20.809 -4.684 3.484 0.002 +ATOM 17 CA LEU A 9 23.675 -3.071 6.057 0.001 +ATOM 18 CB LEU A 9 24.683 -4.702 6.356 0.002 +ATOM 19 CA SER A 10 25.340 0.207 6.934 0.000 +ATOM 20 CB SER A 10 25.360 0.369 8.055 0.004 +ATOM 21 CA LEU A 11 27.242 2.051 4.200 0.003 +ATOM 22 CB LEU A 11 26.355 1.506 2.556 0.000 +ATOM 23 CA GLY A 12 30.679 3.239 5.265 0.004 +ATOM 24 CA ILE A 13 34.077 5.062 5.394 0.001 +ATOM 25 CB ILE A 13 33.473 6.430 6.369 0.008 +ATOM 26 CA GLU A 14 37.335 4.587 7.339 0.006 +ATOM 27 CB GLU A 14 39.125 3.117 7.449 0.006 +ATOM 28 CA THR A 15 38.912 5.938 10.482 0.001 +ATOM 29 CB THR A 15 38.641 6.266 11.734 0.009 +ATOM 30 CA MET A 16 42.341 7.248 11.571 0.002 +ATOM 31 CB MET A 16 42.811 9.189 12.433 0.004 +ATOM 32 CA GLY A 17 42.951 4.180 13.755 0.007 +ATOM 33 CA GLY A 18 40.482 1.841 12.083 0.004 +ATOM 34 CA VAL A 19 36.772 2.676 12.666 0.003 +ATOM 35 CB VAL A 19 36.209 3.435 13.699 0.007 +ATOM 36 CA MET A 20 34.136 2.811 9.892 0.002 +ATOM 37 CB MET A 20 32.271 1.835 9.234 0.003 +ATOM 38 CA THR A 21 31.930 5.790 10.619 0.001 +ATOM 39 CB THR A 21 30.904 6.410 11.242 0.014 +ATOM 40 CA THR A 22 28.712 5.234 8.651 0.003 +ATOM 41 CB THR A 22 27.651 4.619 9.303 0.007 +ATOM 42 CA LEU A 23 27.220 7.610 6.105 0.007 +ATOM 43 CB LEU A 23 28.705 8.582 5.317 0.005 +ATOM 44 CA ILE A 24 24.387 5.200 5.339 0.002 +ATOM 45 CB ILE A 24 23.823 5.487 3.680 0.007 +ATOM 46 CA ALA A 25 22.382 3.539 8.144 0.001 +ATOM 47 CB ALA A 25 22.125 4.040 8.648 0.006 +ATOM 48 CA LYS A 26 20.723 0.166 8.669 0.001 +ATOM 49 CB LYS A 26 20.662 -1.921 10.189 0.005 +ATOM 50 CA ASN A 27 17.424 -0.503 6.907 0.002 +ATOM 51 CB ASN A 27 17.121 -1.776 7.988 0.004 +ATOM 52 CA THR A 28 17.470 2.874 5.196 0.001 +ATOM 53 CB THR A 28 18.435 3.854 5.426 0.007 +ATOM 54 CA THR A 29 15.140 3.249 2.234 0.002 +ATOM 55 CB THR A 29 13.807 3.542 2.509 0.005 +ATOM 56 CA ILE A 30 16.690 3.711 -1.247 0.001 +ATOM 57 CB ILE A 30 17.742 2.367 -1.763 0.002 +ATOM 58 CA PRO A 31 16.700 6.998 -3.095 0.006 +ATOM 59 CB PRO A 31 15.726 6.713 -3.974 0.004 +ATOM 60 CA THR A 32 19.230 8.349 -0.616 0.003 +ATOM 61 CB THR A 32 19.342 7.570 0.527 0.000 +ATOM 62 CA LYS A 33 21.798 11.119 -0.615 0.004 +ATOM 63 CB LYS A 33 22.650 12.832 -2.314 0.001 +ATOM 64 CA HIS A 34 23.812 11.311 2.639 0.002 +ATOM 65 CB HIS A 34 22.334 10.297 3.779 0.003 +ATOM 66 CA SER A 35 26.714 13.647 3.501 0.001 +ATOM 67 CB SER A 35 26.680 14.308 2.597 0.003 +ATOM 68 CA GLN A 36 29.712 14.156 5.781 0.000 +ATOM 69 CB GLN A 36 30.003 13.150 7.809 0.001 +ATOM 70 CA VAL A 37 32.563 16.527 6.540 0.000 +ATOM 71 CB VAL A 37 32.839 17.857 6.303 0.009 +ATOM 72 CA PHE A 38 35.832 14.777 7.378 0.003 +ATOM 73 CB PHE A 38 34.787 12.899 6.469 0.005 +ATOM 74 CA SER A 39 39.382 16.072 7.152 0.008 +ATOM 75 CB SER A 39 39.769 17.128 7.162 0.000 +ATOM 76 CA THR A 40 42.992 15.084 6.491 0.006 +ATOM 77 CB THR A 40 43.941 15.959 5.906 0.002 +ATOM 78 CA ALA A 41 44.996 13.814 9.442 0.011 +ATOM 79 CB ALA A 41 44.823 13.094 9.443 0.003 +ATOM 80 CA GLU A 42 48.416 15.281 8.979 0.010 +ATOM 81 CB GLU A 42 49.629 13.880 8.083 0.008 +ATOM 82 CA ASP A 43 50.422 18.387 8.158 0.002 +ATOM 83 CB ASP A 43 50.526 19.056 9.758 0.001 +ATOM 84 CA ASN A 44 50.728 18.498 4.385 0.004 +ATOM 85 CB ASN A 44 52.076 19.175 3.655 0.004 +ATOM 86 CA GLN A 45 48.592 15.398 3.771 0.002 +ATOM 87 CB GLN A 45 47.469 13.608 4.642 0.006 +ATOM 88 CA SER A 46 49.044 15.670 0.007 0.001 +ATOM 89 CB SER A 46 49.579 15.677 -0.985 0.001 +ATOM 90 CA ALA A 47 46.247 13.390 -1.061 0.001 +ATOM 91 CB ALA A 47 46.340 13.474 -1.792 0.007 +ATOM 92 CA VAL A 48 45.298 9.735 -1.138 0.001 +ATOM 93 CB VAL A 48 44.661 10.252 0.030 0.001 +ATOM 94 CA SER A 49 42.616 7.695 0.603 0.004 +ATOM 95 CB SER A 49 43.164 6.803 1.097 0.007 +ATOM 96 CA ILE A 50 39.115 6.212 0.597 0.005 +ATOM 97 CB ILE A 50 38.004 7.494 0.092 0.002 +ATOM 98 CA HIS A 51 37.970 2.628 1.380 0.004 +ATOM 99 CB HIS A 51 38.541 0.928 2.677 0.001 +ATOM 100 CA VAL A 52 34.264 1.866 1.273 0.011 +ATOM 101 CB VAL A 52 33.280 2.420 0.511 0.001 +ATOM 102 CA LEU A 53 32.711 -0.614 3.708 0.004 +ATOM 103 CB LEU A 53 34.133 -1.116 4.914 0.001 +ATOM 104 CA GLN A 54 29.306 -2.284 3.895 0.002 +ATOM 105 CB GLN A 54 27.868 -3.816 2.979 0.001 +ATOM 106 CA GLY A 55 28.495 -2.664 7.564 0.006 +ATOM 107 CA GLU A 56 27.803 -3.288 11.242 0.003 +ATOM 108 CB GLU A 56 25.581 -2.923 11.128 0.002 +ATOM 109 CA ARG A 57 31.286 -3.482 12.728 0.002 +ATOM 110 CB ARG A 57 32.155 -6.123 13.968 0.008 +ATOM 111 CA LYS A 58 33.081 -0.500 14.229 0.003 +ATOM 112 CB LYS A 58 31.237 -0.287 15.914 0.001 +ATOM 113 CA ARG A 59 36.489 -2.020 13.475 0.002 +ATOM 114 CB ARG A 59 38.639 -3.576 14.978 0.005 +ATOM 115 CA ALA A 60 36.712 -1.290 9.727 0.004 +ATOM 116 CB ALA A 60 37.095 -0.700 9.454 0.006 +ATOM 117 CA ALA A 61 38.587 -4.517 9.073 0.004 +ATOM 118 CB ALA A 61 39.230 -4.382 9.400 0.011 +ATOM 119 CA ASP A 62 35.546 -6.437 10.332 0.007 +ATOM 120 CB ASP A 62 36.048 -6.582 11.952 0.000 +ATOM 121 CA ASN A 63 33.328 -4.908 7.648 0.002 +ATOM 122 CB ASN A 63 32.694 -3.618 8.550 0.001 +ATOM 123 CA LYS A 64 33.253 -5.888 3.971 0.001 +ATOM 124 CB LYS A 64 32.381 -6.967 1.858 0.003 +ATOM 125 CA SER A 65 35.361 -3.493 1.948 0.001 +ATOM 126 CB SER A 65 36.464 -3.594 1.593 0.004 +ATOM 127 CA LEU A 66 33.386 -2.632 -1.197 0.004 +ATOM 128 CB LEU A 66 31.534 -2.600 -0.580 0.000 +ATOM 129 CA GLY A 67 36.231 -0.726 -2.829 0.003 +ATOM 130 CA GLN A 68 39.022 1.859 -2.760 0.004 +ATOM 131 CB GLN A 68 40.793 1.850 -1.376 0.002 +ATOM 132 CA PHE A 69 39.362 5.520 -3.616 0.005 +ATOM 133 CB PHE A 69 37.701 6.935 -4.385 0.002 +ATOM 134 CA ASN A 70 41.919 8.327 -4.061 0.002 +ATOM 135 CB ASN A 70 43.300 7.462 -3.653 0.004 +ATOM 136 CA LEU A 71 41.349 12.028 -4.632 0.003 +ATOM 137 CB LEU A 71 40.432 13.650 -4.021 0.005 +ATOM 138 CA ASP A 72 44.633 13.962 -4.848 0.005 +ATOM 139 CB ASP A 72 45.477 13.416 -6.270 0.004 +ATOM 140 CA GLY A 73 46.096 17.481 -5.047 0.007 +ATOM 141 CA ILE A 74 45.385 19.004 -1.654 0.008 +ATOM 142 CB ILE A 74 46.213 18.617 -0.131 0.002 +ATOM 143 CA ASN A 75 47.024 22.434 -1.189 0.002 +ATOM 144 CB ASN A 75 46.295 23.066 -2.591 0.005 +ATOM 145 CA PRO A 76 49.318 22.354 1.814 0.002 +ATOM 146 CB PRO A 76 50.069 22.938 0.887 0.001 +ATOM 147 CA ALA A 77 47.343 22.936 4.972 0.002 +ATOM 148 CB ALA A 77 46.610 22.950 4.847 0.015 +ATOM 149 CA PRO A 78 47.539 22.176 8.710 0.002 +ATOM 150 CB PRO A 78 47.267 23.443 8.756 0.004 +ATOM 151 CA ARG A 79 45.811 19.135 10.108 0.006 +ATOM 152 CB ARG A 79 45.781 17.220 12.496 0.002 +ATOM 153 CA GLY A 80 42.025 19.057 10.246 0.006 +ATOM 154 CA MET A 81 41.567 22.075 8.020 0.003 +ATOM 155 CB MET A 81 42.519 23.907 8.654 0.006 +ATOM 156 CA PRO A 82 40.821 20.630 4.564 0.006 +ATOM 157 CB PRO A 82 42.145 20.485 4.514 0.004 +ATOM 158 CA GLN A 83 37.146 19.870 4.403 0.004 +ATOM 159 CB GLN A 83 36.383 22.000 4.110 0.008 +ATOM 160 CA ILE A 84 36.581 17.639 1.333 0.000 +ATOM 161 CB ILE A 84 37.894 16.482 1.096 0.001 +ATOM 162 CA GLU A 85 32.915 16.831 0.682 0.002 +ATOM 163 CB GLU A 85 30.853 17.693 0.239 0.001 +ATOM 164 CA VAL A 86 31.111 13.492 0.708 0.004 +ATOM 165 CB VAL A 86 31.688 12.283 0.300 0.000 +ATOM 166 CA THR A 87 27.896 12.030 -0.680 0.010 +ATOM 167 CB THR A 87 27.289 12.931 -1.478 0.001 +ATOM 168 CA PHE A 88 26.993 8.363 -0.444 0.005 +ATOM 169 CB PHE A 88 28.542 6.962 0.658 0.000 +ATOM 170 CA ASP A 89 24.262 8.318 -3.080 0.010 +ATOM 171 CB ASP A 89 23.668 9.281 -4.315 0.003 +ATOM 172 CA ILE A 90 22.124 5.259 -3.796 0.006 +ATOM 173 CB ILE A 90 22.243 4.045 -2.547 0.003 +ATOM 174 CA ASP A 91 19.868 5.711 -6.828 0.001 +ATOM 175 CB ASP A 91 20.668 5.120 -8.252 0.001 +ATOM 176 CA ALA A 92 16.612 3.918 -7.664 0.001 +ATOM 177 CB ALA A 92 16.093 4.211 -8.111 0.001 +ATOM 178 CA ASP A 93 18.382 1.133 -9.535 0.004 +ATOM 179 CB ASP A 93 18.520 1.683 -11.173 0.001 +ATOM 180 CA GLY A 94 20.320 0.140 -6.423 0.004 +ATOM 181 CA ILE A 95 23.441 2.025 -7.479 0.004 +ATOM 182 CB ILE A 95 23.780 1.772 -9.210 0.001 +ATOM 183 CA LEU A 96 25.994 3.240 -4.910 0.004 +ATOM 184 CB LEU A 96 26.933 3.219 -3.217 0.006 +ATOM 185 CA HIS A 97 27.831 6.368 -6.104 0.003 +ATOM 186 CB HIS A 97 26.650 6.632 -7.899 0.000 +ATOM 187 CA VAL A 98 30.669 7.836 -4.050 0.001 +ATOM 188 CB VAL A 98 31.469 7.315 -3.048 0.001 +ATOM 189 CA SER A 99 32.210 11.277 -4.495 0.005 +ATOM 190 CB SER A 99 31.673 12.013 -5.167 0.003 +ATOM 191 CA ALA A 100 35.019 13.701 -3.579 0.003 +ATOM 192 CB ALA A 100 35.601 13.822 -4.026 0.001 +ATOM 193 CA LYS A 101 35.376 17.421 -3.096 0.005 +ATOM 194 CB LYS A 101 33.342 18.358 -4.320 0.006 +ATOM 195 CA ASP A 102 36.110 21.133 -3.624 0.003 +ATOM 196 CB ASP A 102 36.866 22.648 -3.945 0.003 +ATOM 197 CA LYS A 103 35.705 23.548 -0.719 0.003 +ATOM 198 CB LYS A 103 33.899 22.214 0.421 0.004 +ATOM 199 CA ASN A 104 39.189 24.566 -1.838 0.003 +ATOM 200 CB ASN A 104 40.921 24.870 -1.717 0.006 +ATOM 201 CA SER A 105 40.550 23.112 -5.092 0.002 +ATOM 202 CB SER A 105 41.288 22.541 -5.679 0.002 +ATOM 203 CA GLY A 106 37.820 21.930 -7.455 0.006 +ATOM 204 CA LYS A 107 38.797 18.239 -7.438 0.004 +ATOM 205 CB LYS A 107 41.265 18.481 -8.059 0.002 +ATOM 206 CA GLU A 108 36.205 15.510 -7.947 0.001 +ATOM 207 CB GLU A 108 34.025 15.016 -7.691 0.001 +ATOM 208 CA GLN A 109 36.812 11.787 -7.574 0.001 +ATOM 209 CB GLN A 109 38.746 11.255 -8.449 0.011 +ATOM 210 CA LYS A 110 34.175 9.172 -8.332 0.004 +ATOM 211 CB LYS A 110 31.858 10.126 -8.950 0.001 +ATOM 212 CA ILE A 111 33.537 5.535 -7.376 0.000 +ATOM 213 CB ILE A 111 34.066 4.536 -6.016 0.002 +ATOM 214 CA THR A 112 30.437 3.695 -8.606 0.002 +ATOM 215 CB THR A 112 29.675 4.165 -9.667 0.004 +ATOM 216 CA ILE A 113 29.341 0.337 -7.225 0.005 +ATOM 217 CB ILE A 113 30.114 0.400 -5.632 0.003 +ATOM 218 CA LYS A 114 26.804 -2.111 -8.603 0.008 +ATOM 219 CB LYS A 114 27.986 -3.861 -10.068 0.003 +ATOM 220 CA ALA A 115 23.709 -3.006 -6.548 0.005 +ATOM 221 CB ALA A 115 23.131 -2.729 -6.949 0.003 +ATOM 222 CA SER A 116 24.719 -6.641 -6.595 0.003 +ATOM 223 CB SER A 116 25.109 -7.043 -7.596 0.004 +ATOM 224 CA SER A 117 28.039 -5.847 -4.939 0.000 +ATOM 225 CB SER A 117 28.755 -5.194 -5.551 0.007 +ATOM 226 CA GLY A 118 28.353 -6.204 -1.166 0.003 +ATOM 227 CA LEU A 119 27.598 -9.128 1.170 0.003 +ATOM 228 CB LEU A 119 28.335 -8.897 2.927 0.002 +ATOM 229 CA ASN A 120 25.086 -11.850 0.232 0.003 +ATOM 230 CB ASN A 120 25.514 -13.499 0.367 0.011 +ATOM 231 CA GLU A 121 21.959 -12.160 2.356 0.007 +ATOM 232 CB GLU A 121 20.288 -12.989 1.509 0.015 +ATOM 233 CA ASP A 122 23.531 -14.868 4.438 0.003 +ATOM 234 CB ASP A 122 22.952 -16.440 3.959 0.002 +ATOM 235 CA GLU A 123 26.715 -12.854 5.025 0.010 +ATOM 236 CB GLU A 123 27.916 -13.229 3.076 0.005 +ATOM 237 CA ILE A 124 24.461 -9.890 5.709 0.008 +ATOM 238 CB ILE A 124 23.144 -9.461 4.602 0.005 +ATOM 239 CA GLN A 125 22.772 -11.940 8.361 0.006 +ATOM 240 CB GLN A 125 21.586 -13.661 8.162 0.005 +ATOM 241 CA LYS A 126 26.254 -12.827 9.618 0.002 +ATOM 242 CB LYS A 126 28.628 -13.951 9.507 0.002 +ATOM 243 CA MET A 127 27.215 -9.187 9.672 0.006 +ATOM 244 CB MET A 127 29.236 -9.511 9.575 0.005 +ATOM 245 CA VAL A 128 24.361 -8.752 12.198 0.001 +ATOM 246 CB VAL A 128 22.957 -8.583 12.017 0.001 +ATOM 247 CA ARG A 129 25.054 -12.060 13.926 0.003 +ATOM 248 CB ARG A 129 24.257 -14.579 12.408 0.001 +ATOM 249 CA ASP A 130 28.665 -11.133 14.689 0.001 +ATOM 250 CB ASP A 130 29.655 -12.186 13.748 0.002 +ATOM 251 CA ALA A 131 28.035 -7.444 15.272 0.004 +ATOM 252 CB ALA A 131 27.658 -7.053 14.794 0.010 +ATOM 253 CA GLU A 132 25.851 -8.216 18.270 0.001 +ATOM 254 CB GLU A 132 23.971 -9.012 18.052 0.010 +ATOM 255 CA ALA A 133 28.366 -10.841 19.313 0.002 +ATOM 256 CB ALA A 133 28.536 -11.503 19.039 0.005 +ATOM 257 CA ASN A 134 31.161 -8.274 19.648 0.004 +ATOM 258 CB ASN A 134 31.906 -9.386 18.532 0.002 +ATOM 259 CA ALA A 135 28.956 -5.339 20.534 0.002 +ATOM 260 CB ALA A 135 28.273 -5.436 20.751 0.009 +ATOM 261 CA GLU A 136 30.924 -4.857 23.738 0.002 +ATOM 262 CB GLU A 136 31.279 -6.343 25.147 0.003 +ATOM 263 CA ALA A 137 34.142 -5.473 21.825 0.001 +ATOM 264 CB ALA A 137 34.344 -6.099 21.573 0.004 +ATOM 265 CA ASP A 138 33.281 -2.737 19.331 0.001 +ATOM 266 CB ASP A 138 32.714 -3.615 18.018 0.005 +ATOM 267 CA ARG A 139 32.529 -0.578 22.367 0.000 +ATOM 268 CB ARG A 139 30.572 0.552 24.432 0.001 +ATOM 269 CA LYS A 140 36.037 -1.085 23.731 0.000 +ATOM 270 CB LYS A 140 36.293 -2.394 25.886 0.005 +ATOM 271 CA PHE A 141 37.617 -0.916 20.276 0.020 +ATOM 272 CB PHE A 141 38.068 -0.308 18.097 0.001 +ATOM 273 CA GLU A 142 36.005 2.372 19.650 0.014 +ATOM 274 CB GLU A 142 34.011 2.921 19.974 0.001 +ATOM 275 CA GLU A 143 36.816 3.374 23.244 0.003 +ATOM 276 CB GLU A 143 36.263 2.789 25.391 0.007 +ATOM 277 CA LEU A 144 40.551 3.253 22.627 0.001 +ATOM 278 CB LEU A 144 41.829 1.869 22.260 0.002 +ATOM 279 CA VAL A 145 40.025 4.971 19.283 0.001 +ATOM 280 CB VAL A 145 39.887 4.562 17.926 0.005 +ATOM 281 CA GLN A 146 38.574 8.116 20.800 0.003 +ATOM 282 CB GLN A 146 36.823 9.141 21.795 0.002 +ATOM 283 CA THR A 147 40.919 8.058 23.811 0.003 +ATOM 284 CB THR A 147 41.637 7.111 24.612 0.008 +ATOM 285 CA ARG A 148 44.058 7.920 21.740 0.004 +ATOM 286 CB ARG A 148 44.423 6.269 19.379 0.008 +ATOM 287 CA ASN A 149 42.591 10.172 19.026 0.016 +ATOM 288 CB ASN A 149 41.937 9.567 17.616 0.005 +ATOM 289 CA GLN A 150 42.324 12.902 21.631 0.005 +ATOM 290 CB GLN A 150 40.527 12.409 22.923 0.000 +ATOM 291 CA GLY A 151 45.978 12.388 22.527 0.001 +ATOM 292 CA ASP A 152 47.043 12.777 18.921 0.002 +ATOM 293 CB ASP A 152 47.154 12.332 17.248 0.007 +ATOM 294 CA HIS A 153 45.248 16.088 19.034 0.002 +ATOM 295 CB HIS A 153 44.028 17.761 19.496 0.006 +ATOM 296 CA LEU A 154 47.090 16.755 22.280 0.003 +ATOM 297 CB LEU A 154 46.859 16.387 24.194 0.003 +ATOM 298 CA LEU A 155 50.363 15.615 20.740 0.001 +ATOM 299 CB LEU A 155 51.661 14.246 20.302 0.000 +ATOM 300 CA HIS A 156 49.774 17.709 17.647 0.001 +ATOM 301 CB HIS A 156 49.409 17.971 15.556 0.002 +ATOM 302 CA SER A 157 48.483 20.741 19.526 0.002 +ATOM 303 CB SER A 157 47.375 20.748 19.795 0.003 +ATOM 304 CA THR A 158 51.239 20.664 22.106 0.007 +ATOM 305 CB THR A 158 51.617 20.855 23.388 0.002 +ATOM 306 CA ARG A 159 54.031 19.865 19.659 0.008 +ATOM 307 CB ARG A 159 55.173 17.043 19.099 0.000 +ATOM 308 CA LYS A 160 53.563 23.097 17.746 0.004 +ATOM 309 CB LYS A 160 51.468 23.766 17.191 0.013 +ATOM 310 CA GLN A 161 52.196 24.927 20.805 0.001 +ATOM 311 CB GLN A 161 50.159 24.784 21.734 0.000 +ATOM 312 CA VAL A 162 55.526 24.849 22.616 0.005 +ATOM 313 CB VAL A 162 56.289 23.668 22.832 0.012 +ATOM 314 CA GLU A 163 57.347 25.728 19.450 0.002 +ATOM 315 CB GLU A 163 57.158 25.634 17.359 0.006 +ATOM 316 CA GLU A 164 55.303 28.887 19.178 0.009 +ATOM 317 CB GLU A 164 53.298 29.423 18.706 0.003 +ATOM 318 CA ALA A 165 56.070 29.698 22.799 0.003 +ATOM 319 CB ALA A 165 55.904 29.311 23.379 0.001 +ATOM 320 CA GLY A 166 59.776 29.572 21.976 0.000 +ATOM 321 CA ASP A 167 61.659 31.805 24.421 0.001 +ATOM 322 CB ASP A 167 63.051 32.321 23.597 0.000 +ATOM 323 CA LYS A 168 58.372 32.493 26.168 0.002 +ATOM 324 CB LYS A 168 56.486 33.764 24.954 0.001 +ATOM 325 CA LEU A 169 58.397 29.016 27.720 0.002 +ATOM 326 CB LEU A 169 57.782 27.236 27.265 0.000 +ATOM 327 CA PRO A 170 60.467 28.147 30.806 0.001 +ATOM 328 CB PRO A 170 59.481 28.783 31.429 0.003 +ATOM 329 CA ALA A 171 63.310 25.690 30.227 0.002 +ATOM 330 CB ALA A 171 64.032 25.842 30.336 0.032 +ATOM 331 CA ASP A 172 62.245 23.641 33.263 0.003 +ATOM 332 CB ASP A 172 62.857 24.209 34.784 0.002 +ATOM 333 CA ASP A 173 58.755 23.612 31.781 0.003 +ATOM 334 CB ASP A 173 57.882 24.914 32.458 0.003 +ATOM 335 CA LYS A 174 59.998 22.842 28.275 0.001 +ATOM 336 CB LYS A 174 61.087 23.202 26.004 0.003 +ATOM 337 CA THR A 175 62.007 19.854 29.483 0.001 +ATOM 338 CB THR A 175 63.203 19.876 30.194 0.000 +ATOM 339 CA ALA A 176 59.082 18.249 31.280 0.003 +ATOM 340 CB ALA A 176 58.789 18.467 31.898 0.006 +ATOM 341 CA ILE A 177 56.790 18.729 28.323 0.003 +ATOM 342 CB ILE A 177 56.186 20.172 29.089 0.002 +ATOM 343 CA GLU A 178 59.288 17.376 25.843 0.002 +ATOM 344 CB GLU A 178 60.304 18.837 24.413 0.006 +ATOM 345 CA SER A 179 59.664 14.209 27.934 0.008 +ATOM 346 CB SER A 179 60.406 14.254 28.820 0.002 +ATOM 347 CA ALA A 180 55.867 13.992 28.262 0.009 +ATOM 348 CB ALA A 180 55.455 14.454 28.668 0.001 +ATOM 349 CA LEU A 181 55.459 14.494 24.520 0.005 +ATOM 350 CB LEU A 181 55.023 16.230 23.799 0.003 +ATOM 351 CA THR A 182 57.907 11.683 23.826 0.004 +ATOM 352 CB THR A 182 59.296 11.682 23.856 0.006 +ATOM 353 CA ALA A 183 56.121 9.343 26.219 0.000 +ATOM 354 CB ALA A 183 56.093 9.486 26.948 0.004 +ATOM 355 CA LEU A 184 52.795 10.234 24.605 0.006 +ATOM 356 CB LEU A 184 51.201 11.335 24.512 0.003 +ATOM 357 CA GLU A 185 54.147 9.500 21.157 0.003 +ATOM 358 CB GLU A 185 55.423 10.188 19.414 0.002 +ATOM 359 CA THR A 186 55.353 6.129 22.414 0.003 +ATOM 360 CB THR A 186 56.481 5.752 23.102 0.000 +ATOM 361 CA ALA A 187 52.021 5.669 24.152 0.002 +ATOM 362 CB ALA A 187 51.771 6.033 24.746 0.001 +ATOM 363 CA LEU A 188 50.211 6.447 20.910 0.003 +ATOM 364 CB LEU A 188 49.540 8.258 20.685 0.007 +ATOM 365 CA LYS A 189 52.097 3.660 19.146 0.000 +ATOM 366 CB LYS A 189 54.223 4.545 18.088 0.001 +ATOM 367 CA GLY A 190 50.482 0.887 21.188 0.005 +ATOM 368 CA GLU A 191 47.100 -0.486 22.327 0.001 +ATOM 369 CB GLU A 191 46.570 -1.383 20.350 0.004 +ATOM 370 CA ASP A 192 46.790 0.301 26.037 0.005 +ATOM 371 CB ASP A 192 47.535 0.114 27.585 0.001 +ATOM 372 CA LYS A 193 44.268 3.077 26.563 0.001 +ATOM 373 CB LYS A 193 41.769 3.426 27.139 0.001 +ATOM 374 CA ALA A 194 45.217 3.472 30.215 0.000 +ATOM 375 CB ALA A 194 45.208 2.923 30.715 0.002 +ATOM 376 CA ALA A 195 48.810 4.035 29.144 0.004 +ATOM 377 CB ALA A 195 49.243 3.551 28.800 0.002 +ATOM 378 CA ILE A 196 47.659 6.640 26.630 0.002 +ATOM 379 CB ILE A 196 47.146 5.953 25.080 0.004 +ATOM 380 CA GLU A 197 45.435 8.187 29.284 0.007 +ATOM 381 CB GLU A 197 43.411 7.193 29.628 0.003 +ATOM 382 CA ALA A 198 48.141 7.826 31.929 0.000 +ATOM 383 CB ALA A 198 48.533 7.218 31.995 0.006 +ATOM 384 CA LYS A 199 50.612 9.671 29.707 0.003 +ATOM 385 CB LYS A 199 52.415 8.264 28.669 0.003 +ATOM 386 CA MET A 200 47.968 12.179 28.629 0.005 +ATOM 387 CB MET A 200 46.362 11.760 27.233 0.001 +ATOM 388 CA GLN A 201 47.491 13.285 32.207 0.001 +ATOM 389 CB GLN A 201 46.931 12.087 34.030 0.001 +ATOM 390 CA GLU A 202 51.262 13.461 32.570 0.001 +ATOM 391 CB GLU A 202 53.393 12.700 32.318 0.003 +ATOM 392 CA LEU A 203 51.187 15.958 29.723 0.004 +ATOM 393 CB LEU A 203 51.149 15.780 27.812 0.002 +ATOM 394 CA ALA A 204 48.297 17.703 31.484 0.005 +ATOM 395 CB ALA A 204 47.638 17.390 31.634 0.005 +ATOM 396 CA GLN A 205 50.283 17.553 34.710 0.004 +ATOM 397 CB GLN A 205 49.628 15.829 35.995 0.001 +ATOM 398 CA VAL A 206 53.093 19.629 33.241 0.003 +ATOM 399 CB VAL A 206 53.878 18.528 32.892 0.005 +ATOM 400 CA SER A 207 51.710 21.962 30.566 0.001 +ATOM 401 CB SER A 207 51.577 21.206 29.722 0.003 +ATOM 402 CA GLN A 208 50.205 24.494 32.952 0.001 +ATOM 403 CB GLN A 208 49.335 24.805 35.022 0.002 +ATOM 404 CA LYS A 209 52.531 27.342 31.988 0.001 +ATOM 405 CB LYS A 209 53.939 29.450 32.086 0.003 +ATOM 406 CA LEU A 210 52.374 26.515 28.281 0.000 +ATOM 407 CB LEU A 210 52.373 25.772 26.523 0.009 +ATOM 408 CA MET A 211 48.602 26.601 28.453 0.004 +ATOM 409 CB MET A 211 47.999 24.641 27.967 0.001 +ATOM 410 CA GLU A 212 48.863 30.056 30.020 0.002 +ATOM 411 CB GLU A 212 50.220 31.401 31.310 0.001 +ATOM 412 CA ILE A 213 51.200 31.094 27.223 0.001 +ATOM 413 CB ILE A 213 52.955 31.124 27.580 0.000 +ATOM 414 CA ALA A 214 49.114 29.246 24.603 0.005 +ATOM 415 CB ALA A 214 49.004 28.494 24.567 0.006 +ATOM 416 CA GLN A 215 45.940 30.947 25.803 0.003 +ATOM 417 CB GLN A 215 44.552 31.962 27.249 0.002 +TER +ATOM 418 CA ASN B 1 35.862 16.902 12.779 0.004 +ATOM 419 CB ASN B 1 35.856 18.439 13.474 0.000 +ATOM 420 CA ARG B 2 36.761 13.335 11.851 0.001 +ATOM 421 CB ARG B 2 35.798 11.002 13.558 0.005 +ATOM 422 CA LEU B 3 40.101 12.770 10.145 0.005 +ATOM 423 CB LEU B 3 41.189 14.011 11.141 0.010 +ATOM 424 CA LEU B 4 40.361 9.796 7.759 0.006 +ATOM 425 CB LEU B 4 38.693 9.396 8.575 0.001 +ATOM 426 CA LEU B 5 43.846 8.897 6.521 0.003 +ATOM 427 CB LEU B 5 44.747 7.660 7.755 0.001 +ATOM 428 CA THR B 6 46.281 8.582 3.573 0.003 +ATOM 429 CB THR B 6 47.223 9.528 3.044 0.013 +ATOM 430 CA GLY B 7 47.226 5.443 1.633 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.20 ENERGY -3.19949E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.005 +ATOM 2 CB VAL A 1 2.618 0.743 -0.185 0.002 +ATOM 3 CA LEU A 2 3.719 -3.795 0.000 0.016 +ATOM 4 CB LEU A 2 2.975 -5.348 -0.949 0.006 +ATOM 5 CA LEU A 3 7.499 -3.846 0.379 0.014 +ATOM 6 CB LEU A 3 8.088 -4.627 -1.168 0.046 +ATOM 7 CA LEU A 4 10.148 -1.136 0.321 0.000 +ATOM 8 CB LEU A 4 9.821 0.003 1.908 0.004 +ATOM 9 CA ASP A 5 13.610 -1.426 -1.234 0.002 +ATOM 10 CB ASP A 5 13.411 -0.935 -2.869 0.001 +ATOM 11 CA VAL A 6 16.027 -1.007 1.687 0.011 +ATOM 12 CB VAL A 6 15.212 -1.463 2.771 0.001 +ATOM 13 CA THR A 7 19.750 -1.056 2.424 0.008 +ATOM 14 CB THR A 7 20.494 0.066 2.830 0.004 +ATOM 15 CA PRO A 8 20.297 -4.108 4.624 0.001 +ATOM 16 CB PRO A 8 20.809 -4.681 3.482 0.003 +ATOM 17 CA LEU A 9 23.676 -3.075 6.057 0.000 +ATOM 18 CB LEU A 9 24.689 -4.701 6.351 0.002 +ATOM 19 CA SER A 10 25.344 0.210 6.921 0.000 +ATOM 20 CB SER A 10 25.356 0.373 8.047 0.003 +ATOM 21 CA LEU A 11 27.243 2.046 4.192 0.006 +ATOM 22 CB LEU A 11 26.356 1.501 2.546 0.001 +ATOM 23 CA GLY A 12 30.695 3.240 5.251 0.006 +ATOM 24 CA ILE A 13 34.077 5.064 5.385 0.004 +ATOM 25 CB ILE A 13 33.468 6.436 6.355 0.009 +ATOM 26 CA GLU A 14 37.339 4.581 7.311 0.014 +ATOM 27 CB GLU A 14 39.122 3.115 7.431 0.008 +ATOM 28 CA THR A 15 38.923 5.954 10.463 0.002 +ATOM 29 CB THR A 15 38.646 6.272 11.727 0.016 +ATOM 30 CA MET A 16 42.336 7.253 11.556 0.002 +ATOM 31 CB MET A 16 42.813 9.199 12.418 0.004 +ATOM 32 CA GLY A 17 42.962 4.191 13.745 0.005 +ATOM 33 CA GLY A 18 40.478 1.837 12.075 0.004 +ATOM 34 CA VAL A 19 36.773 2.688 12.647 0.006 +ATOM 35 CB VAL A 19 36.216 3.451 13.683 0.007 +ATOM 36 CA MET A 20 34.136 2.803 9.880 0.004 +ATOM 37 CB MET A 20 32.276 1.837 9.227 0.005 +ATOM 38 CA THR A 21 31.937 5.804 10.595 0.003 +ATOM 39 CB THR A 21 30.901 6.429 11.231 0.022 +ATOM 40 CA THR A 22 28.711 5.237 8.635 0.003 +ATOM 41 CB THR A 22 27.648 4.629 9.285 0.005 +ATOM 42 CA LEU A 23 27.218 7.609 6.093 0.009 +ATOM 43 CB LEU A 23 28.708 8.582 5.303 0.004 +ATOM 44 CA ILE A 24 24.376 5.200 5.322 0.002 +ATOM 45 CB ILE A 24 23.817 5.484 3.660 0.008 +ATOM 46 CA ALA A 25 22.388 3.542 8.132 0.001 +ATOM 47 CB ALA A 25 22.121 4.046 8.637 0.003 +ATOM 48 CA LYS A 26 20.725 0.169 8.659 0.004 +ATOM 49 CB LYS A 26 20.666 -1.918 10.176 0.005 +ATOM 50 CA ASN A 27 17.422 -0.509 6.898 0.002 +ATOM 51 CB ASN A 27 17.125 -1.775 7.987 0.004 +ATOM 52 CA THR A 28 17.475 2.873 5.185 0.004 +ATOM 53 CB THR A 28 18.432 3.847 5.413 0.006 +ATOM 54 CA THR A 29 15.144 3.254 2.212 0.001 +ATOM 55 CB THR A 29 13.809 3.545 2.491 0.006 +ATOM 56 CA ILE A 30 16.692 3.701 -1.256 0.001 +ATOM 57 CB ILE A 30 17.739 2.357 -1.776 0.002 +ATOM 58 CA PRO A 31 16.696 6.993 -3.118 0.006 +ATOM 59 CB PRO A 31 15.725 6.707 -3.991 0.004 +ATOM 60 CA THR A 32 19.223 8.332 -0.635 0.002 +ATOM 61 CB THR A 32 19.342 7.565 0.508 0.000 +ATOM 62 CA LYS A 33 21.800 11.119 -0.642 0.005 +ATOM 63 CB LYS A 33 22.654 12.822 -2.341 0.001 +ATOM 64 CA HIS A 34 23.813 11.313 2.615 0.002 +ATOM 65 CB HIS A 34 22.339 10.294 3.752 0.003 +ATOM 66 CA SER A 35 26.717 13.644 3.467 0.001 +ATOM 67 CB SER A 35 26.677 14.309 2.567 0.006 +ATOM 68 CA GLN A 36 29.713 14.155 5.755 0.001 +ATOM 69 CB GLN A 36 30.006 13.153 7.781 0.001 +ATOM 70 CA VAL A 37 32.562 16.527 6.510 0.001 +ATOM 71 CB VAL A 37 32.847 17.867 6.274 0.015 +ATOM 72 CA PHE A 38 35.834 14.778 7.348 0.003 +ATOM 73 CB PHE A 38 34.784 12.905 6.445 0.004 +ATOM 74 CA SER A 39 39.394 16.072 7.123 0.009 +ATOM 75 CB SER A 39 39.771 17.131 7.132 0.000 +ATOM 76 CA THR A 40 42.999 15.086 6.451 0.004 +ATOM 77 CB THR A 40 43.944 15.960 5.872 0.002 +ATOM 78 CA ALA A 41 44.997 13.826 9.415 0.022 +ATOM 79 CB ALA A 41 44.828 13.095 9.420 0.004 +ATOM 80 CA GLU A 42 48.409 15.301 8.956 0.025 +ATOM 81 CB GLU A 42 49.639 13.879 8.059 0.015 +ATOM 82 CA ASP A 43 50.425 18.395 8.135 0.002 +ATOM 83 CB ASP A 43 50.528 19.059 9.724 0.001 +ATOM 84 CA ASN A 44 50.728 18.489 4.351 0.006 +ATOM 85 CB ASN A 44 52.077 19.174 3.614 0.004 +ATOM 86 CA GLN A 45 48.588 15.393 3.748 0.003 +ATOM 87 CB GLN A 45 47.464 13.608 4.613 0.005 +ATOM 88 CA SER A 46 49.046 15.673 -0.022 0.002 +ATOM 89 CB SER A 46 49.579 15.669 -1.014 0.000 +ATOM 90 CA ALA A 47 46.248 13.380 -1.087 0.001 +ATOM 91 CB ALA A 47 46.350 13.465 -1.819 0.005 +ATOM 92 CA VAL A 48 45.305 9.726 -1.163 0.000 +ATOM 93 CB VAL A 48 44.662 10.243 0.006 0.001 +ATOM 94 CA SER A 49 42.616 7.690 0.584 0.005 +ATOM 95 CB SER A 49 43.168 6.796 1.072 0.006 +ATOM 96 CA ILE A 50 39.121 6.193 0.587 0.009 +ATOM 97 CB ILE A 50 38.002 7.485 0.076 0.003 +ATOM 98 CA HIS A 51 37.977 2.630 1.373 0.010 +ATOM 99 CB HIS A 51 38.544 0.930 2.666 0.004 +ATOM 100 CA VAL A 52 34.270 1.848 1.268 0.011 +ATOM 101 CB VAL A 52 33.279 2.413 0.494 0.004 +ATOM 102 CA LEU A 53 32.722 -0.610 3.707 0.005 +ATOM 103 CB LEU A 53 34.138 -1.118 4.908 0.002 +ATOM 104 CA GLN A 54 29.311 -2.287 3.882 0.001 +ATOM 105 CB GLN A 54 27.871 -3.817 2.977 0.001 +ATOM 106 CA GLY A 55 28.491 -2.654 7.566 0.007 +ATOM 107 CA GLU A 56 27.806 -3.281 11.243 0.004 +ATOM 108 CB GLU A 56 25.582 -2.917 11.125 0.001 +ATOM 109 CA ARG A 57 31.288 -3.467 12.727 0.001 +ATOM 110 CB ARG A 57 32.159 -6.103 13.969 0.008 +ATOM 111 CA LYS A 58 33.082 -0.488 14.222 0.002 +ATOM 112 CB LYS A 58 31.235 -0.275 15.908 0.002 +ATOM 113 CA ARG A 59 36.490 -2.019 13.468 0.002 +ATOM 114 CB ARG A 59 38.636 -3.569 14.974 0.005 +ATOM 115 CA ALA A 60 36.709 -1.280 9.724 0.004 +ATOM 116 CB ALA A 60 37.095 -0.702 9.449 0.007 +ATOM 117 CA ALA A 61 38.589 -4.506 9.059 0.003 +ATOM 118 CB ALA A 61 39.226 -4.368 9.394 0.009 +ATOM 119 CA ASP A 62 35.556 -6.436 10.334 0.007 +ATOM 120 CB ASP A 62 36.051 -6.573 11.952 0.000 +ATOM 121 CA ASN A 63 33.331 -4.908 7.652 0.004 +ATOM 122 CB ASN A 63 32.694 -3.612 8.547 0.001 +ATOM 123 CA LYS A 64 33.257 -5.890 3.970 0.001 +ATOM 124 CB LYS A 64 32.384 -6.973 1.863 0.003 +ATOM 125 CA SER A 65 35.363 -3.492 1.940 0.002 +ATOM 126 CB SER A 65 36.472 -3.598 1.589 0.003 +ATOM 127 CA LEU A 66 33.389 -2.640 -1.205 0.003 +ATOM 128 CB LEU A 66 31.535 -2.608 -0.586 0.000 +ATOM 129 CA GLY A 67 36.236 -0.740 -2.846 0.004 +ATOM 130 CA GLN A 68 39.031 1.849 -2.766 0.004 +ATOM 131 CB GLN A 68 40.797 1.845 -1.390 0.001 +ATOM 132 CA PHE A 69 39.364 5.507 -3.627 0.003 +ATOM 133 CB PHE A 69 37.707 6.922 -4.401 0.002 +ATOM 134 CA ASN A 70 41.920 8.305 -4.081 0.001 +ATOM 135 CB ASN A 70 43.301 7.453 -3.678 0.003 +ATOM 136 CA LEU A 71 41.358 12.026 -4.659 0.004 +ATOM 137 CB LEU A 71 40.438 13.642 -4.051 0.005 +ATOM 138 CA ASP A 72 44.640 13.940 -4.872 0.007 +ATOM 139 CB ASP A 72 45.477 13.400 -6.290 0.004 +ATOM 140 CA GLY A 73 46.087 17.464 -5.080 0.007 +ATOM 141 CA ILE A 74 45.384 19.009 -1.686 0.011 +ATOM 142 CB ILE A 74 46.217 18.614 -0.164 0.003 +ATOM 143 CA ASN A 75 47.016 22.424 -1.236 0.002 +ATOM 144 CB ASN A 75 46.290 23.056 -2.632 0.005 +ATOM 145 CA PRO A 76 49.321 22.351 1.785 0.005 +ATOM 146 CB PRO A 76 50.069 22.931 0.849 0.001 +ATOM 147 CA ALA A 77 47.338 22.935 4.936 0.003 +ATOM 148 CB ALA A 77 46.610 22.938 4.811 0.016 +ATOM 149 CA PRO A 78 47.538 22.179 8.672 0.001 +ATOM 150 CB PRO A 78 47.266 23.451 8.721 0.004 +ATOM 151 CA ARG A 79 45.810 19.142 10.080 0.004 +ATOM 152 CB ARG A 79 45.786 17.228 12.463 0.002 +ATOM 153 CA GLY A 80 42.035 19.073 10.214 0.006 +ATOM 154 CA MET A 81 41.559 22.077 7.969 0.002 +ATOM 155 CB MET A 81 42.513 23.910 8.613 0.006 +ATOM 156 CA PRO A 82 40.831 20.632 4.532 0.004 +ATOM 157 CB PRO A 82 42.143 20.488 4.478 0.002 +ATOM 158 CA GLN A 83 37.135 19.868 4.377 0.006 +ATOM 159 CB GLN A 83 36.378 21.998 4.078 0.007 +ATOM 160 CA ILE A 84 36.582 17.630 1.295 0.001 +ATOM 161 CB ILE A 84 37.896 16.479 1.064 0.001 +ATOM 162 CA GLU A 85 32.914 16.829 0.660 0.002 +ATOM 163 CB GLU A 85 30.856 17.689 0.210 0.001 +ATOM 164 CA VAL A 86 31.114 13.482 0.682 0.005 +ATOM 165 CB VAL A 86 31.691 12.278 0.274 0.000 +ATOM 166 CA THR A 87 27.904 12.018 -0.700 0.015 +ATOM 167 CB THR A 87 27.287 12.924 -1.506 0.003 +ATOM 168 CA PHE A 88 27.001 8.347 -0.457 0.009 +ATOM 169 CB PHE A 88 28.543 6.958 0.640 0.000 +ATOM 170 CA ASP A 89 24.262 8.311 -3.092 0.010 +ATOM 171 CB ASP A 89 23.673 9.273 -4.334 0.003 +ATOM 172 CA ILE A 90 22.138 5.260 -3.813 0.006 +ATOM 173 CB ILE A 90 22.249 4.038 -2.562 0.002 +ATOM 174 CA ASP A 91 19.868 5.695 -6.847 0.001 +ATOM 175 CB ASP A 91 20.668 5.104 -8.266 0.001 +ATOM 176 CA ALA A 92 16.616 3.903 -7.681 0.002 +ATOM 177 CB ALA A 92 16.094 4.194 -8.128 0.001 +ATOM 178 CA ASP A 93 18.379 1.115 -9.549 0.005 +ATOM 179 CB ASP A 93 18.521 1.660 -11.183 0.001 +ATOM 180 CA GLY A 94 20.314 0.126 -6.433 0.004 +ATOM 181 CA ILE A 95 23.442 2.018 -7.490 0.006 +ATOM 182 CB ILE A 95 23.783 1.755 -9.225 0.002 +ATOM 183 CA LEU A 96 26.005 3.230 -4.924 0.005 +ATOM 184 CB LEU A 96 26.939 3.212 -3.236 0.007 +ATOM 185 CA HIS A 97 27.821 6.361 -6.129 0.003 +ATOM 186 CB HIS A 97 26.652 6.615 -7.918 0.000 +ATOM 187 CA VAL A 98 30.679 7.826 -4.066 0.002 +ATOM 188 CB VAL A 98 31.471 7.302 -3.063 0.003 +ATOM 189 CA SER A 99 32.208 11.267 -4.525 0.007 +ATOM 190 CB SER A 99 31.670 12.001 -5.189 0.003 +ATOM 191 CA ALA A 100 35.016 13.681 -3.609 0.004 +ATOM 192 CB ALA A 100 35.603 13.810 -4.056 0.002 +ATOM 193 CA LYS A 101 35.389 17.414 -3.132 0.005 +ATOM 194 CB LYS A 101 33.347 18.352 -4.348 0.008 +ATOM 195 CA ASP A 102 36.114 21.122 -3.658 0.001 +ATOM 196 CB ASP A 102 36.873 22.637 -3.985 0.002 +ATOM 197 CA LYS A 103 35.708 23.547 -0.756 0.008 +ATOM 198 CB LYS A 103 33.904 22.204 0.387 0.004 +ATOM 199 CA ASN A 104 39.201 24.556 -1.874 0.006 +ATOM 200 CB ASN A 104 40.923 24.856 -1.764 0.006 +ATOM 201 CA SER A 105 40.545 23.102 -5.123 0.003 +ATOM 202 CB SER A 105 41.293 22.525 -5.714 0.003 +ATOM 203 CA GLY A 106 37.823 21.906 -7.496 0.005 +ATOM 204 CA LYS A 107 38.793 18.217 -7.468 0.003 +ATOM 205 CB LYS A 107 41.267 18.463 -8.088 0.003 +ATOM 206 CA GLU A 108 36.204 15.496 -7.983 0.001 +ATOM 207 CB GLU A 108 34.027 15.000 -7.717 0.000 +ATOM 208 CA GLN A 109 36.815 11.770 -7.596 0.001 +ATOM 209 CB GLN A 109 38.759 11.235 -8.472 0.015 +ATOM 210 CA LYS A 110 34.176 9.162 -8.358 0.002 +ATOM 211 CB LYS A 110 31.859 10.105 -8.973 0.001 +ATOM 212 CA ILE A 111 33.547 5.519 -7.390 0.001 +ATOM 213 CB ILE A 111 34.071 4.524 -6.031 0.001 +ATOM 214 CA THR A 112 30.433 3.678 -8.627 0.002 +ATOM 215 CB THR A 112 29.678 4.153 -9.683 0.005 +ATOM 216 CA ILE A 113 29.341 0.321 -7.226 0.007 +ATOM 217 CB ILE A 113 30.112 0.385 -5.638 0.003 +ATOM 218 CA LYS A 114 26.796 -2.139 -8.620 0.008 +ATOM 219 CB LYS A 114 27.987 -3.883 -10.078 0.003 +ATOM 220 CA ALA A 115 23.709 -3.022 -6.552 0.004 +ATOM 221 CB ALA A 115 23.134 -2.740 -6.951 0.003 +ATOM 222 CA SER A 116 24.722 -6.665 -6.590 0.004 +ATOM 223 CB SER A 116 25.112 -7.063 -7.591 0.004 +ATOM 224 CA SER A 117 28.044 -5.860 -4.943 0.000 +ATOM 225 CB SER A 117 28.762 -5.204 -5.559 0.007 +ATOM 226 CA GLY A 118 28.349 -6.213 -1.163 0.002 +ATOM 227 CA LEU A 119 27.606 -9.134 1.177 0.005 +ATOM 228 CB LEU A 119 28.334 -8.903 2.929 0.002 +ATOM 229 CA ASN A 120 25.084 -11.866 0.228 0.008 +ATOM 230 CB ASN A 120 25.507 -13.504 0.370 0.010 +ATOM 231 CA GLU A 121 21.975 -12.158 2.379 0.021 +ATOM 232 CB GLU A 121 20.281 -13.001 1.507 0.027 +ATOM 233 CA ASP A 122 23.532 -14.873 4.449 0.008 +ATOM 234 CB ASP A 122 22.958 -16.441 3.970 0.002 +ATOM 235 CA GLU A 123 26.724 -12.863 5.031 0.013 +ATOM 236 CB GLU A 123 27.921 -13.228 3.089 0.005 +ATOM 237 CA ILE A 124 24.469 -9.889 5.698 0.019 +ATOM 238 CB ILE A 124 23.146 -9.463 4.597 0.006 +ATOM 239 CA GLN A 125 22.771 -11.916 8.373 0.007 +ATOM 240 CB GLN A 125 21.581 -13.655 8.170 0.006 +ATOM 241 CA LYS A 126 26.261 -12.827 9.619 0.007 +ATOM 242 CB LYS A 126 28.633 -13.945 9.515 0.001 +ATOM 243 CA MET A 127 27.201 -9.183 9.682 0.011 +ATOM 244 CB MET A 127 29.246 -9.504 9.580 0.008 +ATOM 245 CA VAL A 128 24.370 -8.738 12.207 0.002 +ATOM 246 CB VAL A 128 22.960 -8.572 12.020 0.001 +ATOM 247 CA ARG A 129 25.056 -12.051 13.928 0.004 +ATOM 248 CB ARG A 129 24.258 -14.573 12.417 0.001 +ATOM 249 CA ASP A 130 28.669 -11.125 14.688 0.003 +ATOM 250 CB ASP A 130 29.655 -12.179 13.751 0.002 +ATOM 251 CA ALA A 131 28.035 -7.436 15.275 0.012 +ATOM 252 CB ALA A 131 27.658 -7.047 14.787 0.008 +ATOM 253 CA GLU A 132 25.870 -8.189 18.263 0.008 +ATOM 254 CB GLU A 132 23.964 -9.003 18.050 0.020 +ATOM 255 CA ALA A 133 28.361 -10.830 19.325 0.004 +ATOM 256 CB ALA A 133 28.541 -11.482 19.048 0.004 +ATOM 257 CA ASN A 134 31.168 -8.259 19.643 0.009 +ATOM 258 CB ASN A 134 31.907 -9.365 18.534 0.002 +ATOM 259 CA ALA A 135 28.955 -5.330 20.531 0.010 +ATOM 260 CB ALA A 135 28.267 -5.421 20.749 0.011 +ATOM 261 CA GLU A 136 30.928 -4.813 23.724 0.010 +ATOM 262 CB GLU A 136 31.284 -6.322 25.150 0.007 +ATOM 263 CA ALA A 137 34.142 -5.458 21.834 0.004 +ATOM 264 CB ALA A 137 34.348 -6.086 21.568 0.010 +ATOM 265 CA ASP A 138 33.284 -2.710 19.324 0.002 +ATOM 266 CB ASP A 138 32.714 -3.596 18.019 0.004 +ATOM 267 CA ARG A 139 32.530 -0.557 22.359 0.002 +ATOM 268 CB ARG A 139 30.572 0.574 24.420 0.001 +ATOM 269 CA LYS A 140 36.038 -1.054 23.722 0.001 +ATOM 270 CB LYS A 140 36.302 -2.369 25.878 0.005 +ATOM 271 CA PHE A 141 37.622 -0.908 20.270 0.037 +ATOM 272 CB PHE A 141 38.068 -0.293 18.091 0.001 +ATOM 273 CA GLU A 142 36.037 2.395 19.632 0.022 +ATOM 274 CB GLU A 142 34.010 2.941 19.958 0.004 +ATOM 275 CA GLU A 143 36.815 3.397 23.234 0.005 +ATOM 276 CB GLU A 143 36.258 2.811 25.374 0.009 +ATOM 277 CA LEU A 144 40.550 3.267 22.616 0.001 +ATOM 278 CB LEU A 144 41.827 1.891 22.247 0.002 +ATOM 279 CA VAL A 145 40.030 4.992 19.267 0.001 +ATOM 280 CB VAL A 145 39.891 4.582 17.905 0.005 +ATOM 281 CA GLN A 146 38.570 8.132 20.775 0.005 +ATOM 282 CB GLN A 146 36.824 9.162 21.770 0.001 +ATOM 283 CA THR A 147 40.924 8.077 23.805 0.003 +ATOM 284 CB THR A 147 41.637 7.129 24.598 0.006 +ATOM 285 CA ARG A 148 44.058 7.945 21.718 0.006 +ATOM 286 CB ARG A 148 44.424 6.280 19.355 0.012 +ATOM 287 CA ASN A 149 42.587 10.195 19.013 0.016 +ATOM 288 CB ASN A 149 41.938 9.583 17.601 0.004 +ATOM 289 CA GLN A 150 42.312 12.925 21.611 0.007 +ATOM 290 CB GLN A 150 40.529 12.433 22.899 0.001 +ATOM 291 CA GLY A 151 45.986 12.404 22.508 0.001 +ATOM 292 CA ASP A 152 47.042 12.799 18.894 0.003 +ATOM 293 CB ASP A 152 47.154 12.354 17.227 0.007 +ATOM 294 CA HIS A 153 45.254 16.107 18.997 0.002 +ATOM 295 CB HIS A 153 44.026 17.777 19.457 0.006 +ATOM 296 CA LEU A 154 47.087 16.783 22.252 0.003 +ATOM 297 CB LEU A 154 46.864 16.407 24.164 0.004 +ATOM 298 CA LEU A 155 50.367 15.637 20.713 0.000 +ATOM 299 CB LEU A 155 51.661 14.265 20.273 0.000 +ATOM 300 CA HIS A 156 49.777 17.723 17.611 0.000 +ATOM 301 CB HIS A 156 49.410 17.980 15.524 0.001 +ATOM 302 CA SER A 157 48.483 20.758 19.496 0.002 +ATOM 303 CB SER A 157 47.379 20.767 19.755 0.002 +ATOM 304 CA THR A 158 51.248 20.681 22.068 0.010 +ATOM 305 CB THR A 158 51.624 20.878 23.352 0.003 +ATOM 306 CA ARG A 159 54.029 19.870 19.624 0.034 +ATOM 307 CB ARG A 159 55.175 17.061 19.067 0.000 +ATOM 308 CA LYS A 160 53.592 23.114 17.719 0.020 +ATOM 309 CB LYS A 160 51.458 23.790 17.150 0.031 +ATOM 310 CA GLN A 161 52.190 24.949 20.759 0.002 +ATOM 311 CB GLN A 161 50.160 24.804 21.692 0.000 +ATOM 312 CA VAL A 162 55.529 24.865 22.583 0.014 +ATOM 313 CB VAL A 162 56.289 23.686 22.803 0.013 +ATOM 314 CA GLU A 163 57.354 25.745 19.417 0.010 +ATOM 315 CB GLU A 163 57.158 25.643 17.311 0.012 +ATOM 316 CA GLU A 164 55.312 28.900 19.129 0.010 +ATOM 317 CB GLU A 164 53.296 29.443 18.655 0.007 +ATOM 318 CA ALA A 165 56.070 29.717 22.738 0.003 +ATOM 319 CB ALA A 165 55.907 29.333 23.331 0.001 +ATOM 320 CA GLY A 166 59.777 29.594 21.934 0.000 +ATOM 321 CA ASP A 167 61.660 31.827 24.366 0.002 +ATOM 322 CB ASP A 167 63.051 32.344 23.547 0.000 +ATOM 323 CA LYS A 168 58.372 32.523 26.116 0.003 +ATOM 324 CB LYS A 168 56.492 33.789 24.901 0.002 +ATOM 325 CA LEU A 169 58.404 29.045 27.683 0.002 +ATOM 326 CB LEU A 169 57.783 27.262 27.221 0.001 +ATOM 327 CA PRO A 170 60.468 28.175 30.759 0.002 +ATOM 328 CB PRO A 170 59.484 28.813 31.387 0.003 +ATOM 329 CA ALA A 171 63.308 25.719 30.183 0.001 +ATOM 330 CB ALA A 171 64.034 25.859 30.284 0.032 +ATOM 331 CA ASP A 172 62.253 23.686 33.228 0.004 +ATOM 332 CB ASP A 172 62.862 24.244 34.744 0.002 +ATOM 333 CA ASP A 173 58.751 23.648 31.734 0.002 +ATOM 334 CB ASP A 173 57.888 24.952 32.415 0.003 +ATOM 335 CA LYS A 174 60.002 22.872 28.236 0.001 +ATOM 336 CB LYS A 174 61.088 23.227 25.970 0.003 +ATOM 337 CA THR A 175 62.010 19.886 29.454 0.001 +ATOM 338 CB THR A 175 63.203 19.907 30.159 0.000 +ATOM 339 CA ALA A 176 59.082 18.283 31.247 0.003 +ATOM 340 CB ALA A 176 58.798 18.501 31.865 0.004 +ATOM 341 CA ILE A 177 56.784 18.757 28.290 0.004 +ATOM 342 CB ILE A 177 56.188 20.207 29.054 0.003 +ATOM 343 CA GLU A 178 59.288 17.402 25.806 0.003 +ATOM 344 CB GLU A 178 60.303 18.861 24.387 0.006 +ATOM 345 CA SER A 179 59.660 14.241 27.905 0.009 +ATOM 346 CB SER A 179 60.411 14.284 28.792 0.000 +ATOM 347 CA ALA A 180 55.866 14.031 28.226 0.006 +ATOM 348 CB ALA A 180 55.456 14.486 28.641 0.001 +ATOM 349 CA LEU A 181 55.453 14.521 24.495 0.004 +ATOM 350 CB LEU A 181 55.030 16.255 23.771 0.002 +ATOM 351 CA THR A 182 57.909 11.714 23.792 0.005 +ATOM 352 CB THR A 182 59.302 11.710 23.827 0.005 +ATOM 353 CA ALA A 183 56.121 9.365 26.195 0.000 +ATOM 354 CB ALA A 183 56.099 9.515 26.922 0.004 +ATOM 355 CA LEU A 184 52.800 10.262 24.587 0.006 +ATOM 356 CB LEU A 184 51.198 11.358 24.485 0.003 +ATOM 357 CA GLU A 185 54.159 9.523 21.126 0.004 +ATOM 358 CB GLU A 185 55.428 10.210 19.391 0.002 +ATOM 359 CA THR A 186 55.353 6.150 22.399 0.002 +ATOM 360 CB THR A 186 56.485 5.775 23.084 0.000 +ATOM 361 CA ALA A 187 52.029 5.700 24.140 0.002 +ATOM 362 CB ALA A 187 51.774 6.060 24.730 0.001 +ATOM 363 CA LEU A 188 50.215 6.462 20.891 0.002 +ATOM 364 CB LEU A 188 49.540 8.272 20.660 0.006 +ATOM 365 CA LYS A 189 52.101 3.682 19.125 0.000 +ATOM 366 CB LYS A 189 54.226 4.563 18.070 0.001 +ATOM 367 CA GLY A 190 50.479 0.904 21.182 0.005 +ATOM 368 CA GLU A 191 47.100 -0.474 22.318 0.000 +ATOM 369 CB GLU A 191 46.575 -1.370 20.341 0.004 +ATOM 370 CA ASP A 192 46.790 0.337 26.025 0.007 +ATOM 371 CB ASP A 192 47.537 0.143 27.579 0.001 +ATOM 372 CA LYS A 193 44.258 3.104 26.550 0.002 +ATOM 373 CB LYS A 193 41.772 3.456 27.127 0.001 +ATOM 374 CA ALA A 194 45.223 3.503 30.203 0.000 +ATOM 375 CB ALA A 194 45.206 2.955 30.700 0.002 +ATOM 376 CA ALA A 195 48.811 4.065 29.128 0.005 +ATOM 377 CB ALA A 195 49.248 3.580 28.782 0.003 +ATOM 378 CA ILE A 196 47.661 6.682 26.616 0.002 +ATOM 379 CB ILE A 196 47.149 5.985 25.065 0.004 +ATOM 380 CA GLU A 197 45.432 8.209 29.264 0.009 +ATOM 381 CB GLU A 197 43.412 7.229 29.612 0.003 +ATOM 382 CA ALA A 198 48.141 7.859 31.897 0.000 +ATOM 383 CB ALA A 198 48.530 7.255 31.972 0.004 +ATOM 384 CA LYS A 199 50.614 9.704 29.696 0.004 +ATOM 385 CB LYS A 199 52.419 8.290 28.654 0.003 +ATOM 386 CA MET A 200 47.965 12.217 28.593 0.005 +ATOM 387 CB MET A 200 46.361 11.790 27.206 0.001 +ATOM 388 CA GLN A 201 47.493 13.323 32.185 0.000 +ATOM 389 CB GLN A 201 46.936 12.125 34.006 0.001 +ATOM 390 CA GLU A 202 51.262 13.496 32.540 0.001 +ATOM 391 CB GLU A 202 53.396 12.736 32.287 0.003 +ATOM 392 CA LEU A 203 51.189 15.988 29.691 0.004 +ATOM 393 CB LEU A 203 51.150 15.808 27.779 0.002 +ATOM 394 CA ALA A 204 48.300 17.734 31.442 0.006 +ATOM 395 CB ALA A 204 47.637 17.423 31.596 0.005 +ATOM 396 CA GLN A 205 50.285 17.589 34.674 0.005 +ATOM 397 CB GLN A 205 49.630 15.870 35.968 0.001 +ATOM 398 CA VAL A 206 53.083 19.673 33.212 0.001 +ATOM 399 CB VAL A 206 53.873 18.564 32.860 0.004 +ATOM 400 CA SER A 207 51.716 21.985 30.528 0.000 +ATOM 401 CB SER A 207 51.574 21.237 29.688 0.002 +ATOM 402 CA GLN A 208 50.207 24.535 32.910 0.001 +ATOM 403 CB GLN A 208 49.340 24.843 34.978 0.002 +ATOM 404 CA LYS A 209 52.532 27.374 31.942 0.002 +ATOM 405 CB LYS A 209 53.943 29.488 32.036 0.003 +ATOM 406 CA LEU A 210 52.383 26.541 28.240 0.001 +ATOM 407 CB LEU A 210 52.377 25.792 26.488 0.009 +ATOM 408 CA MET A 211 48.598 26.637 28.409 0.006 +ATOM 409 CB MET A 211 48.003 24.669 27.926 0.001 +ATOM 410 CA GLU A 212 48.864 30.092 29.980 0.002 +ATOM 411 CB GLU A 212 50.220 31.435 31.257 0.002 +ATOM 412 CA ILE A 213 51.210 31.117 27.172 0.001 +ATOM 413 CB ILE A 213 52.955 31.151 27.531 0.001 +ATOM 414 CA ALA A 214 49.110 29.274 24.554 0.004 +ATOM 415 CB ALA A 214 49.007 28.520 24.529 0.008 +ATOM 416 CA GLN A 215 45.933 30.968 25.756 0.003 +ATOM 417 CB GLN A 215 44.557 31.990 27.197 0.001 +TER +ATOM 418 CA ASN B 1 35.873 16.912 12.746 0.003 +ATOM 419 CB ASN B 1 35.859 18.452 13.442 0.001 +ATOM 420 CA ARG B 2 36.766 13.343 11.827 0.000 +ATOM 421 CB ARG B 2 35.805 11.011 13.539 0.004 +ATOM 422 CA LEU B 3 40.100 12.782 10.118 0.007 +ATOM 423 CB LEU B 3 41.190 14.025 11.122 0.012 +ATOM 424 CA LEU B 4 40.368 9.807 7.732 0.008 +ATOM 425 CB LEU B 4 38.691 9.401 8.555 0.002 +ATOM 426 CA LEU B 5 43.849 8.905 6.500 0.002 +ATOM 427 CB LEU B 5 44.746 7.665 7.735 0.001 +ATOM 428 CA THR B 6 46.282 8.575 3.544 0.002 +ATOM 429 CB THR B 6 47.222 9.514 3.026 0.016 +ATOM 430 CA GLY B 7 47.231 5.434 1.626 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.30 ENERGY -3.61615E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.004 +ATOM 2 CB VAL A 1 2.626 0.737 -0.196 0.002 +ATOM 3 CA LEU A 2 3.721 -3.808 0.000 0.021 +ATOM 4 CB LEU A 2 2.985 -5.354 -0.944 0.007 +ATOM 5 CA LEU A 3 7.499 -3.850 0.399 0.023 +ATOM 6 CB LEU A 3 8.098 -4.645 -1.191 0.058 +ATOM 7 CA LEU A 4 10.153 -1.137 0.316 0.000 +ATOM 8 CB LEU A 4 9.830 0.003 1.899 0.004 +ATOM 9 CA ASP A 5 13.614 -1.440 -1.241 0.001 +ATOM 10 CB ASP A 5 13.418 -0.946 -2.873 0.002 +ATOM 11 CA VAL A 6 16.038 -1.010 1.675 0.010 +ATOM 12 CB VAL A 6 15.216 -1.466 2.765 0.000 +ATOM 13 CA THR A 7 19.754 -1.060 2.402 0.009 +ATOM 14 CB THR A 7 20.493 0.063 2.819 0.004 +ATOM 15 CA PRO A 8 20.306 -4.102 4.620 0.000 +ATOM 16 CB PRO A 8 20.811 -4.679 3.483 0.004 +ATOM 17 CA LEU A 9 23.677 -3.079 6.056 0.000 +ATOM 18 CB LEU A 9 24.697 -4.702 6.347 0.002 +ATOM 19 CA SER A 10 25.353 0.213 6.910 0.001 +ATOM 20 CB SER A 10 25.357 0.378 8.041 0.003 +ATOM 21 CA LEU A 11 27.246 2.039 4.183 0.008 +ATOM 22 CB LEU A 11 26.359 1.495 2.537 0.001 +ATOM 23 CA GLY A 12 30.718 3.243 5.240 0.006 +ATOM 24 CA ILE A 13 34.076 5.065 5.379 0.006 +ATOM 25 CB ILE A 13 33.465 6.440 6.342 0.009 +ATOM 26 CA GLU A 14 37.347 4.570 7.280 0.020 +ATOM 27 CB GLU A 14 39.121 3.114 7.412 0.010 +ATOM 28 CA THR A 15 38.940 5.974 10.441 0.004 +ATOM 29 CB THR A 15 38.653 6.279 11.723 0.022 +ATOM 30 CA MET A 16 42.335 7.258 11.543 0.002 +ATOM 31 CB MET A 16 42.816 9.208 12.403 0.004 +ATOM 32 CA GLY A 17 42.975 4.204 13.733 0.005 +ATOM 33 CA GLY A 18 40.474 1.833 12.070 0.003 +ATOM 34 CA VAL A 19 36.781 2.700 12.627 0.010 +ATOM 35 CB VAL A 19 36.227 3.469 13.670 0.008 +ATOM 36 CA MET A 20 34.139 2.790 9.869 0.006 +ATOM 37 CB MET A 20 32.285 1.839 9.221 0.006 +ATOM 38 CA THR A 21 31.945 5.821 10.567 0.004 +ATOM 39 CB THR A 21 30.898 6.449 11.220 0.028 +ATOM 40 CA THR A 22 28.715 5.238 8.622 0.002 +ATOM 41 CB THR A 22 27.648 4.638 9.268 0.004 +ATOM 42 CA LEU A 23 27.218 7.610 6.079 0.009 +ATOM 43 CB LEU A 23 28.713 8.582 5.289 0.003 +ATOM 44 CA ILE A 24 24.367 5.198 5.305 0.001 +ATOM 45 CB ILE A 24 23.814 5.482 3.640 0.008 +ATOM 46 CA ALA A 25 22.399 3.548 8.120 0.001 +ATOM 47 CB ALA A 25 22.121 4.051 8.624 0.002 +ATOM 48 CA LYS A 26 20.728 0.167 8.651 0.007 +ATOM 49 CB LYS A 26 20.673 -1.915 10.164 0.005 +ATOM 50 CA ASN A 27 17.425 -0.516 6.893 0.003 +ATOM 51 CB ASN A 27 17.133 -1.773 7.986 0.004 +ATOM 52 CA THR A 28 17.481 2.872 5.174 0.005 +ATOM 53 CB THR A 28 18.432 3.841 5.400 0.005 +ATOM 54 CA THR A 29 15.152 3.259 2.188 0.001 +ATOM 55 CB THR A 29 13.814 3.547 2.473 0.006 +ATOM 56 CA ILE A 30 16.696 3.686 -1.261 0.001 +ATOM 57 CB ILE A 30 17.740 2.346 -1.787 0.002 +ATOM 58 CA PRO A 31 16.695 6.990 -3.143 0.005 +ATOM 59 CB PRO A 31 15.727 6.700 -4.008 0.005 +ATOM 60 CA THR A 32 19.219 8.314 -0.653 0.001 +ATOM 61 CB THR A 32 19.346 7.559 0.491 0.000 +ATOM 62 CA LYS A 33 21.806 11.120 -0.667 0.005 +ATOM 63 CB LYS A 33 22.662 12.810 -2.368 0.001 +ATOM 64 CA HIS A 34 23.816 11.315 2.588 0.002 +ATOM 65 CB HIS A 34 22.347 10.289 3.725 0.004 +ATOM 66 CA SER A 35 26.722 13.639 3.434 0.003 +ATOM 67 CB SER A 35 26.677 14.309 2.534 0.008 +ATOM 68 CA GLN A 36 29.715 14.149 5.732 0.002 +ATOM 69 CB GLN A 36 30.011 13.155 7.751 0.001 +ATOM 70 CA VAL A 37 32.565 16.530 6.479 0.001 +ATOM 71 CB VAL A 37 32.858 17.880 6.245 0.022 +ATOM 72 CA PHE A 38 35.839 14.775 7.317 0.005 +ATOM 73 CB PHE A 38 34.785 12.910 6.420 0.002 +ATOM 74 CA SER A 39 39.407 16.072 7.094 0.010 +ATOM 75 CB SER A 39 39.777 17.135 7.102 0.001 +ATOM 76 CA THR A 40 43.011 15.090 6.409 0.003 +ATOM 77 CB THR A 40 43.950 15.960 5.837 0.003 +ATOM 78 CA ALA A 41 44.994 13.833 9.390 0.035 +ATOM 79 CB ALA A 41 44.835 13.096 9.397 0.004 +ATOM 80 CA GLU A 42 48.402 15.330 8.936 0.039 +ATOM 81 CB GLU A 42 49.656 13.875 8.033 0.026 +ATOM 82 CA ASP A 43 50.433 18.403 8.111 0.002 +ATOM 83 CB ASP A 43 50.534 19.062 9.688 0.001 +ATOM 84 CA ASN A 44 50.731 18.479 4.315 0.007 +ATOM 85 CB ASN A 44 52.081 19.173 3.573 0.004 +ATOM 86 CA GLN A 45 48.587 15.387 3.725 0.005 +ATOM 87 CB GLN A 45 47.463 13.609 4.582 0.006 +ATOM 88 CA SER A 46 49.054 15.676 -0.048 0.005 +ATOM 89 CB SER A 46 49.583 15.661 -1.045 0.000 +ATOM 90 CA ALA A 47 46.250 13.371 -1.115 0.000 +ATOM 91 CB ALA A 47 46.361 13.457 -1.848 0.005 +ATOM 92 CA VAL A 48 45.315 9.715 -1.187 0.001 +ATOM 93 CB VAL A 48 44.667 10.233 -0.019 0.002 +ATOM 94 CA SER A 49 42.618 7.683 0.565 0.005 +ATOM 95 CB SER A 49 43.174 6.788 1.047 0.005 +ATOM 96 CA ILE A 50 39.128 6.175 0.575 0.013 +ATOM 97 CB ILE A 50 38.002 7.475 0.061 0.003 +ATOM 98 CA HIS A 51 37.992 2.628 1.370 0.016 +ATOM 99 CB HIS A 51 38.550 0.932 2.656 0.006 +ATOM 100 CA VAL A 52 34.279 1.830 1.264 0.009 +ATOM 101 CB VAL A 52 33.280 2.406 0.477 0.007 +ATOM 102 CA LEU A 53 32.734 -0.608 3.707 0.003 +ATOM 103 CB LEU A 53 34.147 -1.120 4.902 0.002 +ATOM 104 CA GLN A 54 29.322 -2.291 3.869 0.001 +ATOM 105 CB GLN A 54 27.877 -3.816 2.976 0.003 +ATOM 106 CA GLY A 55 28.484 -2.649 7.568 0.008 +ATOM 107 CA GLU A 56 27.813 -3.271 11.247 0.004 +ATOM 108 CB GLU A 56 25.586 -2.911 11.124 0.001 +ATOM 109 CA ARG A 57 31.294 -3.455 12.728 0.001 +ATOM 110 CB ARG A 57 32.167 -6.084 13.970 0.007 +ATOM 111 CA LYS A 58 33.086 -0.473 14.214 0.002 +ATOM 112 CB LYS A 58 31.236 -0.261 15.904 0.003 +ATOM 113 CA ARG A 59 36.495 -2.018 13.460 0.002 +ATOM 114 CB ARG A 59 38.636 -3.561 14.970 0.004 +ATOM 115 CA ALA A 60 36.711 -1.270 9.724 0.004 +ATOM 116 CB ALA A 60 37.097 -0.705 9.444 0.008 +ATOM 117 CA ALA A 61 38.590 -4.495 9.048 0.003 +ATOM 118 CB ALA A 61 39.226 -4.355 9.391 0.008 +ATOM 119 CA ASP A 62 35.572 -6.433 10.334 0.006 +ATOM 120 CB ASP A 62 36.056 -6.563 11.954 0.000 +ATOM 121 CA ASN A 63 33.337 -4.908 7.658 0.005 +ATOM 122 CB ASN A 63 32.697 -3.607 8.544 0.000 +ATOM 123 CA LYS A 64 33.264 -5.893 3.975 0.002 +ATOM 124 CB LYS A 64 32.390 -6.981 1.869 0.004 +ATOM 125 CA SER A 65 35.371 -3.491 1.930 0.002 +ATOM 126 CB SER A 65 36.482 -3.601 1.586 0.002 +ATOM 127 CA LEU A 66 33.393 -2.650 -1.210 0.002 +ATOM 128 CB LEU A 66 31.539 -2.616 -0.590 0.000 +ATOM 129 CA GLY A 67 36.246 -0.753 -2.862 0.004 +ATOM 130 CA GLN A 68 39.041 1.832 -2.770 0.003 +ATOM 131 CB GLN A 68 40.803 1.837 -1.403 0.001 +ATOM 132 CA PHE A 69 39.368 5.498 -3.640 0.001 +ATOM 133 CB PHE A 69 37.716 6.909 -4.416 0.003 +ATOM 134 CA ASN A 70 41.923 8.281 -4.101 0.000 +ATOM 135 CB ASN A 70 43.304 7.442 -3.702 0.003 +ATOM 136 CA LEU A 71 41.369 12.022 -4.686 0.004 +ATOM 137 CB LEU A 71 40.449 13.632 -4.082 0.005 +ATOM 138 CA ASP A 72 44.650 13.918 -4.898 0.009 +ATOM 139 CB ASP A 72 45.480 13.382 -6.311 0.005 +ATOM 140 CA GLY A 73 46.081 17.440 -5.118 0.007 +ATOM 141 CA ILE A 74 45.385 19.016 -1.715 0.012 +ATOM 142 CB ILE A 74 46.225 18.611 -0.196 0.003 +ATOM 143 CA ASN A 75 47.010 22.413 -1.286 0.003 +ATOM 144 CB ASN A 75 46.289 23.045 -2.675 0.004 +ATOM 145 CA PRO A 76 49.329 22.345 1.752 0.007 +ATOM 146 CB PRO A 76 50.074 22.922 0.808 0.001 +ATOM 147 CA ALA A 77 47.333 22.935 4.905 0.003 +ATOM 148 CB ALA A 77 46.612 22.925 4.776 0.016 +ATOM 149 CA PRO A 78 47.542 22.181 8.629 0.001 +ATOM 150 CB PRO A 78 47.269 23.462 8.683 0.006 +ATOM 151 CA ARG A 79 45.812 19.145 10.053 0.004 +ATOM 152 CB ARG A 79 45.794 17.237 12.429 0.002 +ATOM 153 CA GLY A 80 42.046 19.088 10.182 0.005 +ATOM 154 CA MET A 81 41.554 22.082 7.916 0.003 +ATOM 155 CB MET A 81 42.510 23.914 8.571 0.006 +ATOM 156 CA PRO A 82 40.846 20.634 4.500 0.002 +ATOM 157 CB PRO A 82 42.145 20.489 4.441 0.001 +ATOM 158 CA GLN A 83 37.124 19.865 4.345 0.008 +ATOM 159 CB GLN A 83 36.375 21.994 4.043 0.007 +ATOM 160 CA ILE A 84 36.587 17.623 1.263 0.005 +ATOM 161 CB ILE A 84 37.901 16.476 1.034 0.001 +ATOM 162 CA GLU A 85 32.914 16.827 0.637 0.003 +ATOM 163 CB GLU A 85 30.863 17.683 0.180 0.001 +ATOM 164 CA VAL A 86 31.123 13.471 0.657 0.007 +ATOM 165 CB VAL A 86 31.698 12.271 0.248 0.001 +ATOM 166 CA THR A 87 27.915 12.004 -0.720 0.017 +ATOM 167 CB THR A 87 27.286 12.918 -1.535 0.005 +ATOM 168 CA PHE A 88 27.014 8.326 -0.470 0.013 +ATOM 169 CB PHE A 88 28.547 6.953 0.621 0.001 +ATOM 170 CA ASP A 89 24.266 8.303 -3.102 0.010 +ATOM 171 CB ASP A 89 23.681 9.265 -4.354 0.004 +ATOM 172 CA ILE A 90 22.152 5.260 -3.832 0.005 +ATOM 173 CB ILE A 90 22.257 4.030 -2.576 0.001 +ATOM 174 CA ASP A 91 19.873 5.674 -6.866 0.000 +ATOM 175 CB ASP A 91 20.670 5.086 -8.278 0.002 +ATOM 176 CA ALA A 92 16.622 3.889 -7.696 0.002 +ATOM 177 CB ALA A 92 16.098 4.174 -8.144 0.000 +ATOM 178 CA ASP A 93 18.381 1.095 -9.565 0.005 +ATOM 179 CB ASP A 93 18.525 1.634 -11.192 0.001 +ATOM 180 CA GLY A 94 20.308 0.110 -6.440 0.004 +ATOM 181 CA ILE A 95 23.449 2.008 -7.499 0.006 +ATOM 182 CB ILE A 95 23.788 1.736 -9.239 0.001 +ATOM 183 CA LEU A 96 26.017 3.220 -4.940 0.007 +ATOM 184 CB LEU A 96 26.948 3.205 -3.255 0.006 +ATOM 185 CA HIS A 97 27.813 6.350 -6.154 0.004 +ATOM 186 CB HIS A 97 26.658 6.596 -7.935 0.000 +ATOM 187 CA VAL A 98 30.689 7.816 -4.084 0.002 +ATOM 188 CB VAL A 98 31.477 7.287 -3.077 0.004 +ATOM 189 CA SER A 99 32.210 11.257 -4.555 0.008 +ATOM 190 CB SER A 99 31.670 11.990 -5.212 0.004 +ATOM 191 CA ALA A 100 35.016 13.654 -3.642 0.004 +ATOM 192 CB ALA A 100 35.606 13.794 -4.087 0.003 +ATOM 193 CA LYS A 101 35.403 17.411 -3.167 0.004 +ATOM 194 CB LYS A 101 33.356 18.346 -4.378 0.009 +ATOM 195 CA ASP A 102 36.120 21.108 -3.694 0.001 +ATOM 196 CB ASP A 102 36.881 22.624 -4.027 0.002 +ATOM 197 CA LYS A 103 35.714 23.546 -0.796 0.013 +ATOM 198 CB LYS A 103 33.912 22.192 0.351 0.004 +ATOM 199 CA ASN A 104 39.222 24.547 -1.910 0.008 +ATOM 200 CB ASN A 104 40.926 24.841 -1.812 0.006 +ATOM 201 CA SER A 105 40.539 23.091 -5.153 0.003 +ATOM 202 CB SER A 105 41.301 22.505 -5.751 0.004 +ATOM 203 CA GLY A 106 37.830 21.879 -7.540 0.004 +ATOM 204 CA LYS A 107 38.794 18.195 -7.498 0.002 +ATOM 205 CB LYS A 107 41.271 18.443 -8.116 0.003 +ATOM 206 CA GLU A 108 36.205 15.479 -8.022 0.001 +ATOM 207 CB GLU A 108 34.031 14.982 -7.744 0.000 +ATOM 208 CA GLN A 109 36.820 11.752 -7.617 0.002 +ATOM 209 CB GLN A 109 38.776 11.213 -8.496 0.017 +ATOM 210 CA LYS A 110 34.177 9.149 -8.384 0.002 +ATOM 211 CB LYS A 110 31.863 10.082 -8.995 0.002 +ATOM 212 CA ILE A 111 33.558 5.503 -7.405 0.001 +ATOM 213 CB ILE A 111 34.077 4.511 -6.046 0.001 +ATOM 214 CA THR A 112 30.434 3.661 -8.645 0.001 +ATOM 215 CB THR A 112 29.684 4.139 -9.699 0.006 +ATOM 216 CA ILE A 113 29.343 0.304 -7.227 0.009 +ATOM 217 CB ILE A 113 30.113 0.368 -5.643 0.003 +ATOM 218 CA LYS A 114 26.790 -2.169 -8.635 0.007 +ATOM 219 CB LYS A 114 27.990 -3.906 -10.085 0.002 +ATOM 220 CA ALA A 115 23.714 -3.036 -6.557 0.003 +ATOM 221 CB ALA A 115 23.140 -2.754 -6.952 0.003 +ATOM 222 CA SER A 116 24.726 -6.694 -6.583 0.005 +ATOM 223 CB SER A 116 25.118 -7.085 -7.585 0.004 +ATOM 224 CA SER A 117 28.054 -5.873 -4.943 0.001 +ATOM 225 CB SER A 117 28.773 -5.215 -5.565 0.006 +ATOM 226 CA GLY A 118 28.348 -6.223 -1.158 0.002 +ATOM 227 CA LEU A 119 27.613 -9.143 1.183 0.006 +ATOM 228 CB LEU A 119 28.335 -8.909 2.933 0.002 +ATOM 229 CA ASN A 120 25.087 -11.883 0.228 0.022 +ATOM 230 CB ASN A 120 25.503 -13.508 0.375 0.008 +ATOM 231 CA GLU A 121 22.001 -12.148 2.408 0.039 +ATOM 232 CB GLU A 121 20.273 -13.013 1.505 0.040 +ATOM 233 CA ASP A 122 23.539 -14.884 4.465 0.015 +ATOM 234 CB ASP A 122 22.968 -16.444 3.985 0.004 +ATOM 235 CA GLU A 123 26.734 -12.874 5.036 0.016 +ATOM 236 CB GLU A 123 27.927 -13.228 3.104 0.005 +ATOM 237 CA ILE A 124 24.480 -9.886 5.688 0.031 +ATOM 238 CB ILE A 124 23.151 -9.464 4.594 0.007 +ATOM 239 CA GLN A 125 22.781 -11.886 8.390 0.012 +ATOM 240 CB GLN A 125 21.577 -13.653 8.181 0.008 +ATOM 241 CA LYS A 126 26.274 -12.834 9.621 0.012 +ATOM 242 CB LYS A 126 28.639 -13.939 9.525 0.000 +ATOM 243 CA MET A 127 27.182 -9.177 9.691 0.017 +ATOM 244 CB MET A 127 29.259 -9.497 9.587 0.010 +ATOM 245 CA VAL A 128 24.381 -8.722 12.220 0.003 +ATOM 246 CB VAL A 128 22.966 -8.561 12.025 0.002 +ATOM 247 CA ARG A 129 25.061 -12.041 13.930 0.005 +ATOM 248 CB ARG A 129 24.262 -14.565 12.429 0.000 +ATOM 249 CA ASP A 130 28.676 -11.117 14.689 0.006 +ATOM 250 CB ASP A 130 29.657 -12.170 13.757 0.002 +ATOM 251 CA ALA A 131 28.037 -7.429 15.275 0.023 +ATOM 252 CB ALA A 131 27.659 -7.038 14.780 0.008 +ATOM 253 CA GLU A 132 25.903 -8.156 18.261 0.022 +ATOM 254 CB GLU A 132 23.957 -8.995 18.050 0.031 +ATOM 255 CA ALA A 133 28.359 -10.816 19.341 0.007 +ATOM 256 CB ALA A 133 28.549 -11.460 19.060 0.004 +ATOM 257 CA ASN A 134 31.179 -8.249 19.633 0.014 +ATOM 258 CB ASN A 134 31.910 -9.342 18.537 0.002 +ATOM 259 CA ALA A 135 28.957 -5.319 20.532 0.020 +ATOM 260 CB ALA A 135 28.261 -5.404 20.748 0.013 +ATOM 261 CA GLU A 136 30.932 -4.761 23.705 0.026 +ATOM 262 CB GLU A 136 31.292 -6.302 25.157 0.013 +ATOM 263 CA ALA A 137 34.145 -5.439 21.842 0.007 +ATOM 264 CB ALA A 137 34.356 -6.073 21.562 0.017 +ATOM 265 CA ASP A 138 33.291 -2.685 19.325 0.003 +ATOM 266 CB ASP A 138 32.717 -3.578 18.022 0.004 +ATOM 267 CA ARG A 139 32.532 -0.533 22.353 0.003 +ATOM 268 CB ARG A 139 30.576 0.597 24.409 0.001 +ATOM 269 CA LYS A 140 36.040 -1.022 23.714 0.004 +ATOM 270 CB LYS A 140 36.313 -2.342 25.871 0.004 +ATOM 271 CA PHE A 141 37.631 -0.904 20.265 0.051 +ATOM 272 CB PHE A 141 38.072 -0.278 18.086 0.002 +ATOM 273 CA GLU A 142 36.078 2.425 19.615 0.028 +ATOM 274 CB GLU A 142 34.008 2.964 19.943 0.009 +ATOM 275 CA GLU A 143 36.813 3.419 23.225 0.007 +ATOM 276 CB GLU A 143 36.256 2.834 25.356 0.010 +ATOM 277 CA LEU A 144 40.549 3.284 22.606 0.001 +ATOM 278 CB LEU A 144 41.829 1.914 22.235 0.001 +ATOM 279 CA VAL A 145 40.039 5.012 19.248 0.000 +ATOM 280 CB VAL A 145 39.898 4.603 17.884 0.005 +ATOM 281 CA GLN A 146 38.570 8.152 20.755 0.006 +ATOM 282 CB GLN A 146 36.828 9.185 21.745 0.001 +ATOM 283 CA THR A 147 40.928 8.094 23.796 0.003 +ATOM 284 CB THR A 147 41.638 7.149 24.581 0.005 +ATOM 285 CA ARG A 148 44.061 7.975 21.699 0.009 +ATOM 286 CB ARG A 148 44.429 6.291 19.329 0.016 +ATOM 287 CA ASN A 149 42.587 10.217 19.001 0.014 +ATOM 288 CB ASN A 149 41.942 9.598 17.585 0.003 +ATOM 289 CA GLN A 150 42.305 12.949 21.593 0.008 +ATOM 290 CB GLN A 150 40.535 12.459 22.875 0.001 +ATOM 291 CA GLY A 151 45.993 12.423 22.489 0.001 +ATOM 292 CA ASP A 152 47.046 12.818 18.865 0.004 +ATOM 293 CB ASP A 152 47.157 12.376 17.207 0.006 +ATOM 294 CA HIS A 153 45.263 16.130 18.959 0.004 +ATOM 295 CB HIS A 153 44.028 17.794 19.418 0.005 +ATOM 296 CA LEU A 154 47.088 16.811 22.224 0.003 +ATOM 297 CB LEU A 154 46.873 16.428 24.131 0.004 +ATOM 298 CA LEU A 155 50.374 15.661 20.687 0.000 +ATOM 299 CB LEU A 155 51.664 14.285 20.245 0.000 +ATOM 300 CA HIS A 156 49.782 17.739 17.573 0.001 +ATOM 301 CB HIS A 156 49.414 17.991 15.492 0.001 +ATOM 302 CA SER A 157 48.486 20.774 19.463 0.002 +ATOM 303 CB SER A 157 47.384 20.786 19.713 0.002 +ATOM 304 CA THR A 158 51.259 20.700 22.028 0.013 +ATOM 305 CB THR A 158 51.634 20.902 23.318 0.004 +ATOM 306 CA ARG A 159 54.030 19.872 19.587 0.066 +ATOM 307 CB ARG A 159 55.178 17.080 19.034 0.000 +ATOM 308 CA LYS A 160 53.637 23.128 17.696 0.044 +ATOM 309 CB LYS A 160 51.445 23.815 17.106 0.050 +ATOM 310 CA GLN A 161 52.188 24.973 20.710 0.004 +ATOM 311 CB GLN A 161 50.164 24.826 21.647 0.000 +ATOM 312 CA VAL A 162 55.531 24.880 22.550 0.022 +ATOM 313 CB VAL A 162 56.290 23.704 22.772 0.015 +ATOM 314 CA GLU A 163 57.367 25.763 19.389 0.020 +ATOM 315 CB GLU A 163 57.160 25.653 17.258 0.019 +ATOM 316 CA GLU A 164 55.329 28.913 19.078 0.010 +ATOM 317 CB GLU A 164 53.294 29.465 18.600 0.014 +ATOM 318 CA ALA A 165 56.072 29.739 22.676 0.001 +ATOM 319 CB ALA A 165 55.911 29.355 23.282 0.002 +ATOM 320 CA GLY A 166 59.783 29.617 21.889 0.000 +ATOM 321 CA ASP A 167 61.663 31.850 24.308 0.002 +ATOM 322 CB ASP A 167 63.054 32.369 23.493 0.000 +ATOM 323 CA LYS A 168 58.373 32.556 26.063 0.003 +ATOM 324 CB LYS A 168 56.501 33.814 24.847 0.002 +ATOM 325 CA LEU A 169 58.413 29.077 27.643 0.002 +ATOM 326 CB LEU A 169 57.786 27.290 27.174 0.001 +ATOM 327 CA PRO A 170 60.473 28.206 30.710 0.003 +ATOM 328 CB PRO A 170 59.490 28.844 31.343 0.004 +ATOM 329 CA ALA A 171 63.310 25.748 30.139 0.001 +ATOM 330 CB ALA A 171 64.038 25.878 30.231 0.032 +ATOM 331 CA ASP A 172 62.264 23.735 33.189 0.005 +ATOM 332 CB ASP A 172 62.870 24.281 34.700 0.002 +ATOM 333 CA ASP A 173 58.752 23.685 31.688 0.001 +ATOM 334 CB ASP A 173 57.897 24.992 32.371 0.003 +ATOM 335 CA LYS A 174 60.008 22.904 28.196 0.001 +ATOM 336 CB LYS A 174 61.092 23.253 25.935 0.003 +ATOM 337 CA THR A 175 62.014 19.922 29.423 0.001 +ATOM 338 CB THR A 175 63.206 19.941 30.123 0.000 +ATOM 339 CA ALA A 176 59.089 18.315 31.214 0.003 +ATOM 340 CB ALA A 176 58.808 18.538 31.834 0.004 +ATOM 341 CA ILE A 177 56.777 18.786 28.253 0.004 +ATOM 342 CB ILE A 177 56.191 20.245 29.019 0.005 +ATOM 343 CA GLU A 178 59.294 17.428 25.769 0.004 +ATOM 344 CB GLU A 178 60.306 18.886 24.360 0.007 +ATOM 345 CA SER A 179 59.655 14.277 27.875 0.009 +ATOM 346 CB SER A 179 60.417 14.317 28.763 0.001 +ATOM 347 CA ALA A 180 55.873 14.071 28.192 0.003 +ATOM 348 CB ALA A 180 55.460 14.520 28.613 0.001 +ATOM 349 CA LEU A 181 55.450 14.549 24.470 0.004 +ATOM 350 CB LEU A 181 55.038 16.282 23.742 0.002 +ATOM 351 CA THR A 182 57.913 11.745 23.760 0.006 +ATOM 352 CB THR A 182 59.310 11.739 23.798 0.003 +ATOM 353 CA ALA A 183 56.126 9.392 26.167 0.001 +ATOM 354 CB ALA A 183 56.107 9.545 26.895 0.004 +ATOM 355 CA LEU A 184 52.807 10.291 24.569 0.005 +ATOM 356 CB LEU A 184 51.198 11.383 24.459 0.003 +ATOM 357 CA GLU A 185 54.175 9.546 21.096 0.004 +ATOM 358 CB GLU A 185 55.435 10.232 19.367 0.002 +ATOM 359 CA THR A 186 55.355 6.176 22.382 0.002 +ATOM 360 CB THR A 186 56.492 5.799 23.067 0.001 +ATOM 361 CA ALA A 187 52.039 5.729 24.129 0.001 +ATOM 362 CB ALA A 187 51.779 6.090 24.714 0.002 +ATOM 363 CA LEU A 188 50.222 6.479 20.873 0.001 +ATOM 364 CB LEU A 188 49.543 8.287 20.636 0.005 +ATOM 365 CA LYS A 189 52.108 3.703 19.105 0.001 +ATOM 366 CB LYS A 189 54.232 4.581 18.053 0.001 +ATOM 367 CA GLY A 190 50.477 0.923 21.175 0.003 +ATOM 368 CA GLU A 191 47.105 -0.458 22.311 0.000 +ATOM 369 CB GLU A 191 46.583 -1.355 20.332 0.004 +ATOM 370 CA ASP A 192 46.796 0.372 26.016 0.007 +ATOM 371 CB ASP A 192 47.542 0.173 27.573 0.000 +ATOM 372 CA LYS A 193 44.248 3.134 26.539 0.004 +ATOM 373 CB LYS A 193 41.779 3.487 27.115 0.001 +ATOM 374 CA ALA A 194 45.231 3.534 30.189 0.000 +ATOM 375 CB ALA A 194 45.208 2.988 30.686 0.002 +ATOM 376 CA ALA A 195 48.814 4.099 29.112 0.006 +ATOM 377 CB ALA A 195 49.255 3.612 28.764 0.003 +ATOM 378 CA ILE A 196 47.668 6.723 26.603 0.002 +ATOM 379 CB ILE A 196 47.155 6.018 25.050 0.004 +ATOM 380 CA GLU A 197 45.429 8.233 29.245 0.009 +ATOM 381 CB GLU A 197 43.417 7.267 29.597 0.003 +ATOM 382 CA ALA A 198 48.144 7.895 31.862 0.001 +ATOM 383 CB ALA A 198 48.530 7.291 31.950 0.002 +ATOM 384 CA LYS A 199 50.616 9.740 29.689 0.006 +ATOM 385 CB LYS A 199 52.426 8.318 28.637 0.003 +ATOM 386 CA MET A 200 47.965 12.258 28.556 0.005 +ATOM 387 CB MET A 200 46.364 11.820 27.179 0.001 +ATOM 388 CA GLN A 201 47.498 13.362 32.164 0.000 +ATOM 389 CB GLN A 201 46.943 12.164 33.981 0.001 +ATOM 390 CA GLU A 202 51.266 13.532 32.509 0.000 +ATOM 391 CB GLU A 202 53.401 12.774 32.256 0.003 +ATOM 392 CA LEU A 203 51.192 16.022 29.661 0.004 +ATOM 393 CB LEU A 203 51.154 15.837 27.745 0.002 +ATOM 394 CA ALA A 204 48.309 17.765 31.398 0.006 +ATOM 395 CB ALA A 204 47.641 17.458 31.556 0.006 +ATOM 396 CA GLN A 205 50.287 17.627 34.639 0.005 +ATOM 397 CB GLN A 205 49.633 15.914 35.940 0.001 +ATOM 398 CA VAL A 206 53.077 19.720 33.180 0.001 +ATOM 399 CB VAL A 206 53.872 18.602 32.826 0.004 +ATOM 400 CA SER A 207 51.725 22.012 30.488 0.000 +ATOM 401 CB SER A 207 51.575 21.270 29.652 0.002 +ATOM 402 CA GLN A 208 50.209 24.579 32.868 0.001 +ATOM 403 CB GLN A 208 49.347 24.884 34.932 0.002 +ATOM 404 CA LYS A 209 52.538 27.409 31.893 0.002 +ATOM 405 CB LYS A 209 53.951 29.527 31.983 0.004 +ATOM 406 CA LEU A 210 52.394 26.570 28.200 0.003 +ATOM 407 CB LEU A 210 52.384 25.813 26.449 0.009 +ATOM 408 CA MET A 211 48.597 26.678 28.364 0.008 +ATOM 409 CB MET A 211 48.010 24.699 27.884 0.001 +ATOM 410 CA GLU A 212 48.871 30.130 29.939 0.002 +ATOM 411 CB GLU A 212 50.222 31.469 31.202 0.003 +ATOM 412 CA ILE A 213 51.220 31.141 27.118 0.001 +ATOM 413 CB ILE A 213 52.957 31.179 27.480 0.002 +ATOM 414 CA ALA A 214 49.113 29.301 24.506 0.003 +ATOM 415 CB ALA A 214 49.013 28.548 24.491 0.010 +ATOM 416 CA GLN A 215 45.929 30.992 25.706 0.003 +ATOM 417 CB GLN A 215 44.564 32.019 27.143 0.001 +TER +ATOM 418 CA ASN B 1 35.886 16.925 12.713 0.003 +ATOM 419 CB ASN B 1 35.865 18.465 13.407 0.001 +ATOM 420 CA ARG B 2 36.773 13.349 11.805 0.000 +ATOM 421 CB ARG B 2 35.815 11.022 13.519 0.004 +ATOM 422 CA LEU B 3 40.102 12.791 10.089 0.008 +ATOM 423 CB LEU B 3 41.194 14.041 11.102 0.013 +ATOM 424 CA LEU B 4 40.380 9.821 7.705 0.012 +ATOM 425 CB LEU B 4 38.691 9.406 8.535 0.003 +ATOM 426 CA LEU B 5 43.859 8.909 6.478 0.002 +ATOM 427 CB LEU B 5 44.748 7.669 7.714 0.002 +ATOM 428 CA THR B 6 46.284 8.571 3.518 0.002 +ATOM 429 CB THR B 6 47.223 9.499 3.009 0.019 +ATOM 430 CA GLY B 7 47.239 5.423 1.619 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.40 ENERGY -3.92681E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.004 +ATOM 2 CB VAL A 1 2.636 0.733 -0.206 0.001 +ATOM 3 CA LEU A 2 3.727 -3.817 0.000 0.022 +ATOM 4 CB LEU A 2 2.997 -5.356 -0.940 0.008 +ATOM 5 CA LEU A 3 7.500 -3.852 0.422 0.027 +ATOM 6 CB LEU A 3 8.109 -4.662 -1.215 0.063 +ATOM 7 CA LEU A 4 10.160 -1.133 0.314 0.001 +ATOM 8 CB LEU A 4 9.840 0.005 1.889 0.004 +ATOM 9 CA ASP A 5 13.621 -1.450 -1.247 0.001 +ATOM 10 CB ASP A 5 13.428 -0.954 -2.876 0.002 +ATOM 11 CA VAL A 6 16.044 -1.013 1.664 0.009 +ATOM 12 CB VAL A 6 15.222 -1.465 2.760 0.001 +ATOM 13 CA THR A 7 19.763 -1.060 2.382 0.010 +ATOM 14 CB THR A 7 20.495 0.063 2.809 0.003 +ATOM 15 CA PRO A 8 20.316 -4.096 4.615 0.000 +ATOM 16 CB PRO A 8 20.815 -4.675 3.485 0.005 +ATOM 17 CA LEU A 9 23.680 -3.081 6.055 0.000 +ATOM 18 CB LEU A 9 24.707 -4.700 6.343 0.002 +ATOM 19 CA SER A 10 25.362 0.218 6.901 0.002 +ATOM 20 CB SER A 10 25.359 0.384 8.036 0.003 +ATOM 21 CA LEU A 11 27.255 2.034 4.174 0.008 +ATOM 22 CB LEU A 11 26.365 1.492 2.528 0.000 +ATOM 23 CA GLY A 12 30.740 3.247 5.230 0.005 +ATOM 24 CA ILE A 13 34.075 5.068 5.375 0.006 +ATOM 25 CB ILE A 13 33.464 6.446 6.331 0.007 +ATOM 26 CA GLU A 14 37.359 4.558 7.251 0.024 +ATOM 27 CB GLU A 14 39.120 3.114 7.395 0.010 +ATOM 28 CA THR A 15 38.956 5.994 10.417 0.005 +ATOM 29 CB THR A 15 38.660 6.288 11.724 0.024 +ATOM 30 CA MET A 16 42.339 7.265 11.536 0.001 +ATOM 31 CB MET A 16 42.823 9.215 12.391 0.004 +ATOM 32 CA GLY A 17 42.986 4.215 13.719 0.005 +ATOM 33 CA GLY A 18 40.471 1.831 12.068 0.002 +ATOM 34 CA VAL A 19 36.792 2.713 12.607 0.010 +ATOM 35 CB VAL A 19 36.240 3.487 13.658 0.007 +ATOM 36 CA MET A 20 34.143 2.776 9.859 0.008 +ATOM 37 CB MET A 20 32.297 1.841 9.217 0.007 +ATOM 38 CA THR A 21 31.953 5.838 10.538 0.005 +ATOM 39 CB THR A 21 30.897 6.471 11.212 0.028 +ATOM 40 CA THR A 22 28.725 5.240 8.612 0.002 +ATOM 41 CB THR A 22 27.650 4.648 9.254 0.003 +ATOM 42 CA LEU A 23 27.219 7.612 6.067 0.008 +ATOM 43 CB LEU A 23 28.720 8.584 5.277 0.003 +ATOM 44 CA ILE A 24 24.360 5.198 5.291 0.001 +ATOM 45 CB ILE A 24 23.813 5.481 3.623 0.007 +ATOM 46 CA ALA A 25 22.411 3.557 8.110 0.001 +ATOM 47 CB ALA A 25 22.123 4.055 8.612 0.002 +ATOM 48 CA LYS A 26 20.730 0.165 8.645 0.008 +ATOM 49 CB LYS A 26 20.681 -1.910 10.153 0.005 +ATOM 50 CA ASN A 27 17.431 -0.521 6.890 0.003 +ATOM 51 CB ASN A 27 17.142 -1.771 7.986 0.004 +ATOM 52 CA THR A 28 17.486 2.872 5.163 0.003 +ATOM 53 CB THR A 28 18.435 3.837 5.389 0.004 +ATOM 54 CA THR A 29 15.163 3.265 2.167 0.001 +ATOM 55 CB THR A 29 13.821 3.551 2.457 0.005 +ATOM 56 CA ILE A 30 16.702 3.674 -1.265 0.001 +ATOM 57 CB ILE A 30 17.742 2.338 -1.798 0.002 +ATOM 58 CA PRO A 31 16.695 6.989 -3.166 0.003 +ATOM 59 CB PRO A 31 15.729 6.696 -4.024 0.004 +ATOM 60 CA THR A 32 19.221 8.302 -0.668 0.000 +ATOM 61 CB THR A 32 19.353 7.556 0.477 0.001 +ATOM 62 CA LYS A 33 21.815 11.121 -0.687 0.004 +ATOM 63 CB LYS A 33 22.672 12.802 -2.390 0.001 +ATOM 64 CA HIS A 34 23.820 11.319 2.563 0.002 +ATOM 65 CB HIS A 34 22.356 10.287 3.700 0.004 +ATOM 66 CA SER A 35 26.729 13.636 3.405 0.006 +ATOM 67 CB SER A 35 26.679 14.313 2.503 0.011 +ATOM 68 CA GLN A 36 29.717 14.142 5.715 0.003 +ATOM 69 CB GLN A 36 30.018 13.158 7.724 0.002 +ATOM 70 CA VAL A 37 32.569 16.536 6.450 0.002 +ATOM 71 CB VAL A 37 32.871 17.897 6.219 0.028 +ATOM 72 CA PHE A 38 35.846 14.770 7.288 0.006 +ATOM 73 CB PHE A 38 34.789 12.916 6.398 0.002 +ATOM 74 CA SER A 39 39.420 16.072 7.069 0.009 +ATOM 75 CB SER A 39 39.784 17.143 7.075 0.002 +ATOM 76 CA THR A 40 43.026 15.096 6.370 0.004 +ATOM 77 CB THR A 40 43.957 15.961 5.806 0.003 +ATOM 78 CA ALA A 41 44.987 13.836 9.370 0.045 +ATOM 79 CB ALA A 41 44.843 13.097 9.377 0.004 +ATOM 80 CA GLU A 42 48.396 15.366 8.922 0.047 +ATOM 81 CB GLU A 42 49.677 13.870 8.009 0.035 +ATOM 82 CA ASP A 43 50.445 18.414 8.090 0.002 +ATOM 83 CB ASP A 43 50.542 19.066 9.656 0.002 +ATOM 84 CA ASN A 44 50.735 18.470 4.286 0.008 +ATOM 85 CB ASN A 44 52.086 19.172 3.537 0.003 +ATOM 86 CA GLN A 45 48.586 15.382 3.705 0.006 +ATOM 87 CB GLN A 45 47.463 13.613 4.555 0.006 +ATOM 88 CA SER A 46 49.063 15.682 -0.067 0.008 +ATOM 89 CB SER A 46 49.589 15.655 -1.073 0.000 +ATOM 90 CA ALA A 47 46.252 13.369 -1.141 0.000 +ATOM 91 CB ALA A 47 46.373 13.455 -1.873 0.006 +ATOM 92 CA VAL A 48 45.325 9.703 -1.206 0.003 +ATOM 93 CB VAL A 48 44.674 10.224 -0.040 0.002 +ATOM 94 CA SER A 49 42.622 7.675 0.548 0.004 +ATOM 95 CB SER A 49 43.181 6.781 1.025 0.005 +ATOM 96 CA ILE A 50 39.135 6.161 0.564 0.015 +ATOM 97 CB ILE A 50 38.004 7.469 0.047 0.003 +ATOM 98 CA HIS A 51 38.010 2.623 1.373 0.020 +ATOM 99 CB HIS A 51 38.558 0.938 2.646 0.007 +ATOM 100 CA VAL A 52 34.290 1.818 1.258 0.006 +ATOM 101 CB VAL A 52 33.282 2.403 0.459 0.009 +ATOM 102 CA LEU A 53 32.744 -0.606 3.710 0.002 +ATOM 103 CB LEU A 53 34.156 -1.121 4.899 0.003 +ATOM 104 CA GLN A 54 29.334 -2.292 3.856 0.002 +ATOM 105 CB GLN A 54 27.887 -3.813 2.977 0.005 +ATOM 106 CA GLY A 55 28.478 -2.645 7.567 0.007 +ATOM 107 CA GLU A 56 27.821 -3.259 11.252 0.005 +ATOM 108 CB GLU A 56 25.591 -2.904 11.123 0.001 +ATOM 109 CA ARG A 57 31.303 -3.445 12.728 0.001 +ATOM 110 CB ARG A 57 32.176 -6.064 13.971 0.007 +ATOM 111 CA LYS A 58 33.095 -0.457 14.206 0.002 +ATOM 112 CB LYS A 58 31.238 -0.248 15.901 0.004 +ATOM 113 CA ARG A 59 36.503 -2.018 13.452 0.002 +ATOM 114 CB ARG A 59 38.638 -3.553 14.966 0.004 +ATOM 115 CA ALA A 60 36.715 -1.261 9.725 0.004 +ATOM 116 CB ALA A 60 37.101 -0.706 9.440 0.007 +ATOM 117 CA ALA A 61 38.590 -4.484 9.040 0.002 +ATOM 118 CB ALA A 61 39.228 -4.342 9.388 0.007 +ATOM 119 CA ASP A 62 35.590 -6.429 10.332 0.005 +ATOM 120 CB ASP A 62 36.064 -6.553 11.955 0.001 +ATOM 121 CA ASN A 63 33.344 -4.907 7.664 0.007 +ATOM 122 CB ASN A 63 32.702 -3.601 8.541 0.000 +ATOM 123 CA LYS A 64 33.273 -5.894 3.982 0.002 +ATOM 124 CB LYS A 64 32.398 -6.986 1.875 0.003 +ATOM 125 CA SER A 65 35.383 -3.489 1.918 0.002 +ATOM 126 CB SER A 65 36.492 -3.602 1.583 0.001 +ATOM 127 CA LEU A 66 33.398 -2.657 -1.212 0.001 +ATOM 128 CB LEU A 66 31.546 -2.621 -0.594 0.000 +ATOM 129 CA GLY A 67 36.258 -0.761 -2.877 0.005 +ATOM 130 CA GLN A 68 39.052 1.815 -2.773 0.002 +ATOM 131 CB GLN A 68 40.810 1.832 -1.415 0.001 +ATOM 132 CA PHE A 69 39.374 5.494 -3.652 0.001 +ATOM 133 CB PHE A 69 37.727 6.900 -4.430 0.003 +ATOM 134 CA ASN A 70 41.925 8.264 -4.120 0.000 +ATOM 135 CB ASN A 70 43.310 7.435 -3.724 0.004 +ATOM 136 CA LEU A 71 41.382 12.020 -4.708 0.004 +ATOM 137 CB LEU A 71 40.461 13.624 -4.108 0.004 +ATOM 138 CA ASP A 72 44.664 13.902 -4.922 0.007 +ATOM 139 CB ASP A 72 45.484 13.369 -6.328 0.004 +ATOM 140 CA GLY A 73 46.077 17.418 -5.152 0.007 +ATOM 141 CA ILE A 74 45.387 19.027 -1.739 0.011 +ATOM 142 CB ILE A 74 46.234 18.610 -0.224 0.002 +ATOM 143 CA ASN A 75 47.008 22.406 -1.328 0.002 +ATOM 144 CB ASN A 75 46.290 23.036 -2.711 0.003 +ATOM 145 CA PRO A 76 49.337 22.340 1.719 0.006 +ATOM 146 CB PRO A 76 50.080 22.916 0.772 0.001 +ATOM 147 CA ALA A 77 47.330 22.936 4.882 0.003 +ATOM 148 CB ALA A 77 46.614 22.915 4.746 0.016 +ATOM 149 CA PRO A 78 47.550 22.185 8.589 0.002 +ATOM 150 CB PRO A 78 47.273 23.475 8.650 0.008 +ATOM 151 CA ARG A 79 45.817 19.147 10.033 0.006 +ATOM 152 CB ARG A 79 45.804 17.246 12.398 0.002 +ATOM 153 CA GLY A 80 42.054 19.101 10.156 0.006 +ATOM 154 CA MET A 81 41.552 22.093 7.872 0.005 +ATOM 155 CB MET A 81 42.509 23.918 8.534 0.006 +ATOM 156 CA PRO A 82 40.858 20.637 4.470 0.004 +ATOM 157 CB PRO A 82 42.150 20.492 4.408 0.001 +ATOM 158 CA GLN A 83 37.114 19.863 4.313 0.008 +ATOM 159 CB GLN A 83 36.375 21.990 4.012 0.006 +ATOM 160 CA ILE A 84 36.592 17.622 1.242 0.011 +ATOM 161 CB ILE A 84 37.908 16.475 1.009 0.002 +ATOM 162 CA GLU A 85 32.914 16.827 0.617 0.003 +ATOM 163 CB GLU A 85 30.872 17.680 0.154 0.001 +ATOM 164 CA VAL A 86 31.137 13.463 0.637 0.007 +ATOM 165 CB VAL A 86 31.709 12.265 0.225 0.003 +ATOM 166 CA THR A 87 27.926 11.993 -0.737 0.017 +ATOM 167 CB THR A 87 27.287 12.915 -1.562 0.006 +ATOM 168 CA PHE A 88 27.028 8.306 -0.480 0.016 +ATOM 169 CB PHE A 88 28.551 6.951 0.604 0.001 +ATOM 170 CA ASP A 89 24.276 8.300 -3.107 0.009 +ATOM 171 CB ASP A 89 23.690 9.260 -4.371 0.005 +ATOM 172 CA ILE A 90 22.164 5.262 -3.851 0.004 +ATOM 173 CB ILE A 90 22.266 4.023 -2.587 0.000 +ATOM 174 CA ASP A 91 19.882 5.657 -6.883 0.000 +ATOM 175 CB ASP A 91 20.674 5.072 -8.289 0.002 +ATOM 176 CA ALA A 92 16.629 3.879 -7.709 0.002 +ATOM 177 CB ALA A 92 16.104 4.158 -8.157 0.000 +ATOM 178 CA ASP A 93 18.386 1.080 -9.581 0.004 +ATOM 179 CB ASP A 93 18.531 1.613 -11.199 0.001 +ATOM 180 CA GLY A 94 20.304 0.099 -6.446 0.003 +ATOM 181 CA ILE A 95 23.458 2.002 -7.507 0.004 +ATOM 182 CB ILE A 95 23.796 1.722 -9.251 0.001 +ATOM 183 CA LEU A 96 26.029 3.213 -4.957 0.007 +ATOM 184 CB LEU A 96 26.959 3.200 -3.271 0.006 +ATOM 185 CA HIS A 97 27.809 6.343 -6.176 0.005 +ATOM 186 CB HIS A 97 26.667 6.580 -7.949 0.001 +ATOM 187 CA VAL A 98 30.698 7.807 -4.102 0.002 +ATOM 188 CB VAL A 98 31.485 7.274 -3.088 0.005 +ATOM 189 CA SER A 99 32.215 11.250 -4.581 0.006 +ATOM 190 CB SER A 99 31.670 11.983 -5.232 0.006 +ATOM 191 CA ALA A 100 35.020 13.630 -3.672 0.004 +ATOM 192 CB ALA A 100 35.610 13.780 -4.114 0.003 +ATOM 193 CA LYS A 101 35.417 17.411 -3.199 0.002 +ATOM 194 CB LYS A 101 33.366 18.343 -4.402 0.008 +ATOM 195 CA ASP A 102 36.128 21.097 -3.725 0.001 +ATOM 196 CB ASP A 102 36.891 22.613 -4.064 0.002 +ATOM 197 CA LYS A 103 35.722 23.547 -0.832 0.016 +ATOM 198 CB LYS A 103 33.922 22.183 0.320 0.004 +ATOM 199 CA ASN A 104 39.248 24.543 -1.939 0.009 +ATOM 200 CB ASN A 104 40.929 24.829 -1.854 0.005 +ATOM 201 CA SER A 105 40.534 23.082 -5.179 0.003 +ATOM 202 CB SER A 105 41.312 22.489 -5.784 0.005 +ATOM 203 CA GLY A 106 37.839 21.857 -7.578 0.003 +ATOM 204 CA LYS A 107 38.800 18.178 -7.524 0.002 +ATOM 205 CB LYS A 107 41.277 18.427 -8.140 0.003 +ATOM 206 CA GLU A 108 36.207 15.466 -8.058 0.001 +ATOM 207 CB GLU A 108 34.037 14.968 -7.767 0.000 +ATOM 208 CA GLN A 109 36.827 11.740 -7.633 0.002 +ATOM 209 CB GLN A 109 38.795 11.195 -8.516 0.018 +ATOM 210 CA LYS A 110 34.176 9.139 -8.407 0.004 +ATOM 211 CB LYS A 110 31.869 10.062 -9.014 0.002 +ATOM 212 CA ILE A 111 33.568 5.491 -7.421 0.002 +ATOM 213 CB ILE A 111 34.085 4.501 -6.059 0.000 +ATOM 214 CA THR A 112 30.440 3.650 -8.658 0.001 +ATOM 215 CB THR A 112 29.692 4.130 -9.713 0.006 +ATOM 216 CA ILE A 113 29.345 0.289 -7.229 0.010 +ATOM 217 CB ILE A 113 30.116 0.356 -5.647 0.003 +ATOM 218 CA LYS A 114 26.787 -2.194 -8.647 0.005 +ATOM 219 CB LYS A 114 27.994 -3.924 -10.091 0.001 +ATOM 220 CA ALA A 115 23.722 -3.048 -6.563 0.004 +ATOM 221 CB ALA A 115 23.150 -2.764 -6.952 0.004 +ATOM 222 CA SER A 116 24.730 -6.718 -6.576 0.005 +ATOM 223 CB SER A 116 25.125 -7.104 -7.580 0.004 +ATOM 224 CA SER A 117 28.066 -5.883 -4.943 0.001 +ATOM 225 CB SER A 117 28.785 -5.223 -5.570 0.005 +ATOM 226 CA GLY A 118 28.349 -6.231 -1.154 0.005 +ATOM 227 CA LEU A 119 27.617 -9.153 1.183 0.007 +ATOM 228 CB LEU A 119 28.338 -8.913 2.937 0.003 +ATOM 229 CA ASN A 120 25.096 -11.895 0.227 0.039 +ATOM 230 CB ASN A 120 25.503 -13.510 0.380 0.006 +ATOM 231 CA GLU A 121 22.033 -12.128 2.436 0.054 +ATOM 232 CB GLU A 121 20.264 -13.024 1.501 0.048 +ATOM 233 CA ASP A 122 23.550 -14.899 4.483 0.019 +ATOM 234 CB ASP A 122 22.981 -16.445 3.999 0.005 +ATOM 235 CA GLU A 123 26.743 -12.883 5.036 0.019 +ATOM 236 CB GLU A 123 27.933 -13.226 3.119 0.006 +ATOM 237 CA ILE A 124 24.493 -9.880 5.675 0.042 +ATOM 238 CB ILE A 124 23.157 -9.464 4.589 0.007 +ATOM 239 CA GLN A 125 22.799 -11.851 8.408 0.018 +ATOM 240 CB GLN A 125 21.575 -13.651 8.190 0.009 +ATOM 241 CA LYS A 126 26.290 -12.846 9.621 0.017 +ATOM 242 CB LYS A 126 28.644 -13.932 9.533 0.001 +ATOM 243 CA MET A 127 27.163 -9.169 9.698 0.022 +ATOM 244 CB MET A 127 29.276 -9.489 9.593 0.013 +ATOM 245 CA VAL A 128 24.392 -8.704 12.235 0.003 +ATOM 246 CB VAL A 128 22.974 -8.548 12.030 0.002 +ATOM 247 CA ARG A 129 25.070 -12.032 13.930 0.006 +ATOM 248 CB ARG A 129 24.268 -14.557 12.439 0.000 +ATOM 249 CA ASP A 130 28.684 -11.112 14.690 0.012 +ATOM 250 CB ASP A 130 29.661 -12.162 13.762 0.002 +ATOM 251 CA ALA A 131 28.041 -7.421 15.267 0.033 +ATOM 252 CB ALA A 131 27.663 -7.027 14.772 0.010 +ATOM 253 CA GLU A 132 25.940 -8.120 18.263 0.037 +ATOM 254 CB GLU A 132 23.947 -8.989 18.050 0.042 +ATOM 255 CA ALA A 133 28.363 -10.801 19.358 0.008 +ATOM 256 CB ALA A 133 28.560 -11.440 19.070 0.004 +ATOM 257 CA ASN A 134 31.191 -8.244 19.620 0.021 +ATOM 258 CB ASN A 134 31.914 -9.321 18.540 0.002 +ATOM 259 CA ALA A 135 28.960 -5.309 20.533 0.027 +ATOM 260 CB ALA A 135 28.256 -5.387 20.747 0.014 +ATOM 261 CA GLU A 136 30.935 -4.704 23.682 0.043 +ATOM 262 CB GLU A 136 31.302 -6.286 25.166 0.018 +ATOM 263 CA ALA A 137 34.152 -5.418 21.846 0.008 +ATOM 264 CB ALA A 137 34.365 -6.063 21.552 0.021 +ATOM 265 CA ASP A 138 33.302 -2.664 19.332 0.006 +ATOM 266 CB ASP A 138 32.721 -3.562 18.025 0.005 +ATOM 267 CA ARG A 139 32.535 -0.509 22.347 0.005 +ATOM 268 CB ARG A 139 30.582 0.619 24.398 0.001 +ATOM 269 CA LYS A 140 36.043 -0.990 23.706 0.006 +ATOM 270 CB LYS A 140 36.326 -2.318 25.865 0.004 +ATOM 271 CA PHE A 141 37.644 -0.907 20.261 0.059 +ATOM 272 CB PHE A 141 38.078 -0.265 18.082 0.003 +ATOM 273 CA GLU A 142 36.125 2.458 19.600 0.032 +ATOM 274 CB GLU A 142 34.006 2.989 19.930 0.014 +ATOM 275 CA GLU A 143 36.812 3.438 23.218 0.009 +ATOM 276 CB GLU A 143 36.256 2.856 25.339 0.010 +ATOM 277 CA LEU A 144 40.548 3.303 22.597 0.001 +ATOM 278 CB LEU A 144 41.832 1.935 22.223 0.001 +ATOM 279 CA VAL A 145 40.051 5.029 19.229 0.001 +ATOM 280 CB VAL A 145 39.907 4.622 17.866 0.005 +ATOM 281 CA GLN A 146 38.574 8.173 20.743 0.007 +ATOM 282 CB GLN A 146 36.836 9.206 21.725 0.000 +ATOM 283 CA THR A 147 40.930 8.107 23.785 0.003 +ATOM 284 CB THR A 147 41.640 7.168 24.565 0.006 +ATOM 285 CA ARG A 148 44.067 8.008 21.685 0.011 +ATOM 286 CB ARG A 148 44.437 6.301 19.303 0.019 +ATOM 287 CA ASN A 149 42.589 10.237 18.991 0.012 +ATOM 288 CB ASN A 149 41.947 9.612 17.571 0.003 +ATOM 289 CA GLN A 150 42.304 12.971 21.580 0.008 +ATOM 290 CB GLN A 150 40.544 12.482 22.855 0.002 +ATOM 291 CA GLY A 151 45.997 12.442 22.472 0.001 +ATOM 292 CA ASP A 152 47.054 12.833 18.839 0.003 +ATOM 293 CB ASP A 152 47.163 12.396 17.191 0.005 +ATOM 294 CA HIS A 153 45.272 16.155 18.927 0.004 +ATOM 295 CB HIS A 153 44.032 17.811 19.383 0.005 +ATOM 296 CA LEU A 154 47.091 16.837 22.199 0.003 +ATOM 297 CB LEU A 154 46.884 16.447 24.102 0.005 +ATOM 298 CA LEU A 155 50.380 15.683 20.666 0.001 +ATOM 299 CB LEU A 155 51.668 14.304 20.221 0.001 +ATOM 300 CA HIS A 156 49.788 17.756 17.539 0.001 +ATOM 301 CB HIS A 156 49.420 18.001 15.465 0.001 +ATOM 302 CA SER A 157 48.492 20.787 19.433 0.002 +ATOM 303 CB SER A 157 47.390 20.804 19.677 0.002 +ATOM 304 CA THR A 158 51.271 20.718 21.992 0.015 +ATOM 305 CB THR A 158 51.646 20.925 23.290 0.006 +ATOM 306 CA ARG A 159 54.034 19.871 19.553 0.087 +ATOM 307 CB ARG A 159 55.183 17.099 19.006 0.001 +ATOM 308 CA LYS A 160 53.694 23.140 17.682 0.068 +ATOM 309 CB LYS A 160 51.430 23.842 17.067 0.065 +ATOM 310 CA GLN A 161 52.190 24.995 20.666 0.005 +ATOM 311 CB GLN A 161 50.171 24.846 21.608 0.000 +ATOM 312 CA VAL A 162 55.531 24.893 22.522 0.029 +ATOM 313 CB VAL A 162 56.292 23.722 22.747 0.016 +ATOM 314 CA GLU A 163 57.385 25.780 19.372 0.027 +ATOM 315 CB GLU A 163 57.164 25.661 17.207 0.026 +ATOM 316 CA GLU A 164 55.349 28.925 19.030 0.009 +ATOM 317 CB GLU A 164 53.290 29.487 18.551 0.021 +ATOM 318 CA ALA A 165 56.076 29.761 22.624 0.000 +ATOM 319 CB ALA A 165 55.916 29.373 23.241 0.003 +ATOM 320 CA GLY A 166 59.793 29.638 21.850 0.001 +ATOM 321 CA ASP A 167 61.666 31.870 24.257 0.002 +ATOM 322 CB ASP A 167 63.059 32.392 23.446 0.000 +ATOM 323 CA LYS A 168 58.377 32.586 26.018 0.002 +ATOM 324 CB LYS A 168 56.513 33.837 24.800 0.003 +ATOM 325 CA LEU A 169 58.424 29.107 27.608 0.001 +ATOM 326 CB LEU A 169 57.791 27.316 27.133 0.001 +ATOM 327 CA PRO A 170 60.480 28.233 30.668 0.004 +ATOM 328 CB PRO A 170 59.496 28.872 31.306 0.005 +ATOM 329 CA ALA A 171 63.314 25.771 30.102 0.001 +ATOM 330 CB ALA A 171 64.044 25.894 30.184 0.029 +ATOM 331 CA ASP A 172 62.273 23.782 33.151 0.004 +ATOM 332 CB ASP A 172 62.878 24.315 34.661 0.002 +ATOM 333 CA ASP A 173 58.756 23.718 31.649 0.000 +ATOM 334 CB ASP A 173 57.908 25.028 32.333 0.003 +ATOM 335 CA LYS A 174 60.015 22.931 28.161 0.001 +ATOM 336 CB LYS A 174 61.099 23.277 25.904 0.002 +ATOM 337 CA THR A 175 62.019 19.957 29.396 0.001 +ATOM 338 CB THR A 175 63.211 19.972 30.091 0.000 +ATOM 339 CA ALA A 176 59.100 18.340 31.185 0.004 +ATOM 340 CB ALA A 176 58.819 18.572 31.810 0.006 +ATOM 341 CA ILE A 177 56.773 18.812 28.220 0.004 +ATOM 342 CB ILE A 177 56.195 20.282 28.987 0.006 +ATOM 343 CA GLU A 178 59.302 17.451 25.737 0.003 +ATOM 344 CB GLU A 178 60.311 18.908 24.339 0.008 +ATOM 345 CA SER A 179 59.652 14.313 27.847 0.007 +ATOM 346 CB SER A 179 60.423 14.347 28.735 0.002 +ATOM 347 CA ALA A 180 55.883 14.106 28.164 0.001 +ATOM 348 CB ALA A 180 55.467 14.551 28.590 0.001 +ATOM 349 CA LEU A 181 55.449 14.573 24.445 0.003 +ATOM 350 CB LEU A 181 55.049 16.307 23.716 0.002 +ATOM 351 CA THR A 182 57.917 11.772 23.734 0.006 +ATOM 352 CB THR A 182 59.318 11.765 23.773 0.002 +ATOM 353 CA ALA A 183 56.136 9.421 26.139 0.004 +ATOM 354 CB ALA A 183 56.116 9.574 26.870 0.005 +ATOM 355 CA LEU A 184 52.815 10.318 24.553 0.003 +ATOM 356 CB LEU A 184 51.200 11.406 24.435 0.003 +ATOM 357 CA GLU A 185 54.193 9.566 21.072 0.004 +ATOM 358 CB GLU A 185 55.445 10.253 19.347 0.002 +ATOM 359 CA THR A 186 55.360 6.202 22.367 0.001 +ATOM 360 CB THR A 186 56.501 5.822 23.052 0.001 +ATOM 361 CA ALA A 187 52.047 5.754 24.119 0.001 +ATOM 362 CB ALA A 187 51.786 6.120 24.700 0.003 +ATOM 363 CA LEU A 188 50.232 6.498 20.858 0.001 +ATOM 364 CB LEU A 188 49.547 8.301 20.615 0.004 +ATOM 365 CA LYS A 189 52.116 3.720 19.089 0.001 +ATOM 366 CB LYS A 189 54.241 4.598 18.037 0.001 +ATOM 367 CA GLY A 190 50.477 0.943 21.169 0.001 +ATOM 368 CA GLU A 191 47.113 -0.442 22.306 0.001 +ATOM 369 CB GLU A 191 46.593 -1.341 20.324 0.004 +ATOM 370 CA ASP A 192 46.805 0.404 26.008 0.006 +ATOM 371 CB ASP A 192 47.548 0.201 27.567 0.000 +ATOM 372 CA LYS A 193 44.239 3.164 26.530 0.005 +ATOM 373 CB LYS A 193 41.788 3.516 27.105 0.002 +ATOM 374 CA ALA A 194 45.241 3.562 30.174 0.001 +ATOM 375 CB ALA A 194 45.211 3.019 30.673 0.002 +ATOM 376 CA ALA A 195 48.820 4.134 29.099 0.006 +ATOM 377 CB ALA A 195 49.264 3.642 28.748 0.002 +ATOM 378 CA ILE A 196 47.677 6.758 26.593 0.002 +ATOM 379 CB ILE A 196 47.163 6.048 25.037 0.004 +ATOM 380 CA GLU A 197 45.427 8.256 29.228 0.009 +ATOM 381 CB GLU A 197 43.423 7.302 29.584 0.004 +ATOM 382 CA ALA A 198 48.149 7.928 31.830 0.002 +ATOM 383 CB ALA A 198 48.533 7.322 31.933 0.002 +ATOM 384 CA LYS A 199 50.618 9.775 29.683 0.007 +ATOM 385 CB LYS A 199 52.435 8.344 28.623 0.002 +ATOM 386 CA MET A 200 47.968 12.296 28.523 0.003 +ATOM 387 CB MET A 200 46.369 11.848 27.156 0.000 +ATOM 388 CA GLN A 201 47.504 13.396 32.145 0.000 +ATOM 389 CB GLN A 201 46.952 12.200 33.958 0.001 +ATOM 390 CA GLU A 202 51.274 13.565 32.482 0.000 +ATOM 391 CB GLU A 202 53.407 12.809 32.228 0.003 +ATOM 392 CA LEU A 203 51.195 16.053 29.634 0.003 +ATOM 393 CB LEU A 203 51.159 15.865 27.714 0.003 +ATOM 394 CA ALA A 204 48.321 17.792 31.358 0.005 +ATOM 395 CB ALA A 204 47.648 17.490 31.520 0.007 +ATOM 396 CA GLN A 205 50.289 17.660 34.609 0.004 +ATOM 397 CB GLN A 205 49.638 15.953 35.916 0.001 +ATOM 398 CA VAL A 206 53.075 19.761 33.153 0.002 +ATOM 399 CB VAL A 206 53.872 18.636 32.796 0.003 +ATOM 400 CA SER A 207 51.737 22.042 30.453 0.000 +ATOM 401 CB SER A 207 51.577 21.300 29.619 0.002 +ATOM 402 CA GLN A 208 50.211 24.616 32.833 0.000 +ATOM 403 CB GLN A 208 49.356 24.921 34.891 0.002 +ATOM 404 CA LYS A 209 52.547 27.441 31.848 0.001 +ATOM 405 CB LYS A 209 53.960 29.563 31.936 0.004 +ATOM 406 CA LEU A 210 52.404 26.596 28.167 0.005 +ATOM 407 CB LEU A 210 52.393 25.832 26.416 0.009 +ATOM 408 CA MET A 211 48.601 26.720 28.325 0.009 +ATOM 409 CB MET A 211 48.019 24.726 27.847 0.001 +ATOM 410 CA GLU A 212 48.881 30.165 29.903 0.001 +ATOM 411 CB GLU A 212 50.225 31.499 31.153 0.004 +ATOM 412 CA ILE A 213 51.229 31.162 27.072 0.001 +ATOM 413 CB ILE A 213 52.961 31.203 27.436 0.002 +ATOM 414 CA ALA A 214 49.119 29.326 24.466 0.002 +ATOM 415 CB ALA A 214 49.022 28.575 24.459 0.011 +ATOM 416 CA GLN A 215 45.927 31.014 25.663 0.003 +ATOM 417 CB GLN A 215 44.573 32.047 27.095 0.001 +TER +ATOM 418 CA ASN B 1 35.901 16.938 12.684 0.002 +ATOM 419 CB ASN B 1 35.872 18.478 13.377 0.001 +ATOM 420 CA ARG B 2 36.779 13.354 11.787 0.000 +ATOM 421 CB ARG B 2 35.826 11.032 13.503 0.004 +ATOM 422 CA LEU B 3 40.107 12.802 10.063 0.010 +ATOM 423 CB LEU B 3 41.200 14.057 11.086 0.014 +ATOM 424 CA LEU B 4 40.393 9.838 7.681 0.015 +ATOM 425 CB LEU B 4 38.691 9.412 8.516 0.004 +ATOM 426 CA LEU B 5 43.875 8.913 6.456 0.002 +ATOM 427 CB LEU B 5 44.752 7.676 7.694 0.002 +ATOM 428 CA THR B 6 46.287 8.571 3.499 0.002 +ATOM 429 CB THR B 6 47.224 9.486 2.997 0.021 +ATOM 430 CA GLY B 7 47.249 5.414 1.613 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.50 ENERGY -4.08412E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 ALA 47 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASP 72 -1 N ASP 72 O ALA 47 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.004 +ATOM 2 CB VAL A 1 2.645 0.734 -0.214 0.001 +ATOM 3 CA LEU A 2 3.733 -3.818 0.000 0.019 +ATOM 4 CB LEU A 2 3.010 -5.351 -0.937 0.009 +ATOM 5 CA LEU A 3 7.503 -3.851 0.443 0.024 +ATOM 6 CB LEU A 3 8.122 -4.674 -1.239 0.060 +ATOM 7 CA LEU A 4 10.168 -1.123 0.313 0.002 +ATOM 8 CB LEU A 4 9.852 0.011 1.880 0.004 +ATOM 9 CA ASP A 5 13.629 -1.455 -1.253 0.002 +ATOM 10 CB ASP A 5 13.438 -0.955 -2.878 0.003 +ATOM 11 CA VAL A 6 16.046 -1.012 1.654 0.007 +ATOM 12 CB VAL A 6 15.229 -1.461 2.753 0.001 +ATOM 13 CA THR A 7 19.778 -1.056 2.362 0.011 +ATOM 14 CB THR A 7 20.498 0.067 2.800 0.002 +ATOM 15 CA PRO A 8 20.326 -4.089 4.608 0.000 +ATOM 16 CB PRO A 8 20.819 -4.668 3.486 0.006 +ATOM 17 CA LEU A 9 23.684 -3.079 6.053 0.001 +ATOM 18 CB LEU A 9 24.718 -4.696 6.338 0.002 +ATOM 19 CA SER A 10 25.370 0.223 6.894 0.003 +ATOM 20 CB SER A 10 25.362 0.391 8.033 0.003 +ATOM 21 CA LEU A 11 27.270 2.033 4.165 0.007 +ATOM 22 CB LEU A 11 26.373 1.493 2.522 0.001 +ATOM 23 CA GLY A 12 30.757 3.253 5.223 0.004 +ATOM 24 CA ILE A 13 34.077 5.076 5.375 0.005 +ATOM 25 CB ILE A 13 33.464 6.453 6.324 0.006 +ATOM 26 CA GLU A 14 37.375 4.546 7.226 0.024 +ATOM 27 CB GLU A 14 39.120 3.117 7.381 0.009 +ATOM 28 CA THR A 15 38.968 6.015 10.394 0.006 +ATOM 29 CB THR A 15 38.667 6.297 11.728 0.021 +ATOM 30 CA MET A 16 42.348 7.274 11.536 0.001 +ATOM 31 CB MET A 16 42.830 9.222 12.383 0.004 +ATOM 32 CA GLY A 17 42.994 4.223 13.704 0.005 +ATOM 33 CA GLY A 18 40.471 1.832 12.072 0.001 +ATOM 34 CA VAL A 19 36.804 2.725 12.590 0.007 +ATOM 35 CB VAL A 19 36.253 3.503 13.651 0.007 +ATOM 36 CA MET A 20 34.148 2.764 9.852 0.009 +ATOM 37 CB MET A 20 32.309 1.845 9.215 0.006 +ATOM 38 CA THR A 21 31.962 5.855 10.511 0.006 +ATOM 39 CB THR A 21 30.897 6.492 11.208 0.023 +ATOM 40 CA THR A 22 28.738 5.243 8.606 0.002 +ATOM 41 CB THR A 22 27.654 4.659 9.244 0.002 +ATOM 42 CA LEU A 23 27.219 7.616 6.058 0.006 +ATOM 43 CB LEU A 23 28.727 8.589 5.269 0.003 +ATOM 44 CA ILE A 24 24.357 5.203 5.278 0.002 +ATOM 45 CB ILE A 24 23.813 5.485 3.608 0.006 +ATOM 46 CA ALA A 25 22.422 3.565 8.106 0.002 +ATOM 47 CB ALA A 25 22.126 4.059 8.603 0.004 +ATOM 48 CA LYS A 26 20.734 0.165 8.639 0.006 +ATOM 49 CB LYS A 26 20.690 -1.903 10.141 0.005 +ATOM 50 CA ASN A 27 17.438 -0.524 6.889 0.004 +ATOM 51 CB ASN A 27 17.153 -1.766 7.986 0.004 +ATOM 52 CA THR A 28 17.490 2.874 5.153 0.001 +ATOM 53 CB THR A 28 18.439 3.837 5.380 0.003 +ATOM 54 CA THR A 29 15.174 3.276 2.154 0.002 +ATOM 55 CB THR A 29 13.830 3.559 2.444 0.004 +ATOM 56 CA ILE A 30 16.710 3.671 -1.270 0.001 +ATOM 57 CB ILE A 30 17.745 2.336 -1.807 0.002 +ATOM 58 CA PRO A 31 16.694 6.992 -3.183 0.002 +ATOM 59 CB PRO A 31 15.731 6.698 -4.036 0.004 +ATOM 60 CA THR A 32 19.227 8.300 -0.679 0.001 +ATOM 61 CB THR A 32 19.362 7.557 0.468 0.002 +ATOM 62 CA LYS A 33 21.822 11.125 -0.699 0.002 +ATOM 63 CB LYS A 33 22.682 12.798 -2.406 0.001 +ATOM 64 CA HIS A 34 23.825 11.327 2.543 0.002 +ATOM 65 CB HIS A 34 22.367 10.288 3.680 0.005 +ATOM 66 CA SER A 35 26.737 13.635 3.385 0.008 +ATOM 67 CB SER A 35 26.681 14.322 2.478 0.012 +ATOM 68 CA GLN A 36 29.718 14.135 5.706 0.003 +ATOM 69 CB GLN A 36 30.024 13.162 7.704 0.002 +ATOM 70 CA VAL A 37 32.575 16.547 6.430 0.002 +ATOM 71 CB VAL A 37 32.885 17.917 6.201 0.031 +ATOM 72 CA PHE A 38 35.855 14.765 7.266 0.007 +ATOM 73 CB PHE A 38 34.795 12.924 6.383 0.001 +ATOM 74 CA SER A 39 39.431 16.072 7.053 0.007 +ATOM 75 CB SER A 39 39.792 17.153 7.058 0.003 +ATOM 76 CA THR A 40 43.043 15.104 6.338 0.005 +ATOM 77 CB THR A 40 43.966 15.965 5.782 0.003 +ATOM 78 CA ALA A 41 44.977 13.838 9.357 0.050 +ATOM 79 CB ALA A 41 44.852 13.099 9.364 0.003 +ATOM 80 CA GLU A 42 48.390 15.404 8.918 0.047 +ATOM 81 CB GLU A 42 49.700 13.865 7.992 0.041 +ATOM 82 CA ASP A 43 50.461 18.429 8.074 0.002 +ATOM 83 CB ASP A 43 50.552 19.071 9.633 0.002 +ATOM 84 CA ASN A 44 50.740 18.465 4.267 0.007 +ATOM 85 CB ASN A 44 52.092 19.176 3.512 0.002 +ATOM 86 CA GLN A 45 48.587 15.380 3.692 0.006 +ATOM 87 CB GLN A 45 47.465 13.620 4.534 0.006 +ATOM 88 CA SER A 46 49.073 15.692 -0.075 0.010 +ATOM 89 CB SER A 46 49.597 15.654 -1.093 0.001 +ATOM 90 CA ALA A 47 46.257 13.376 -1.161 0.000 +ATOM 91 CB ALA A 47 46.385 13.460 -1.892 0.008 +ATOM 92 CA VAL A 48 45.335 9.696 -1.217 0.005 +ATOM 93 CB VAL A 48 44.682 10.220 -0.057 0.003 +ATOM 94 CA SER A 49 42.626 7.671 0.535 0.003 +ATOM 95 CB SER A 49 43.189 6.777 1.008 0.005 +ATOM 96 CA ILE A 50 39.140 6.158 0.554 0.014 +ATOM 97 CB ILE A 50 38.007 7.467 0.039 0.003 +ATOM 98 CA HIS A 51 38.031 2.617 1.382 0.021 +ATOM 99 CB HIS A 51 38.567 0.949 2.636 0.007 +ATOM 100 CA VAL A 52 34.305 1.817 1.252 0.004 +ATOM 101 CB VAL A 52 33.284 2.405 0.442 0.010 +ATOM 102 CA LEU A 53 32.751 -0.603 3.714 0.001 +ATOM 103 CB LEU A 53 34.167 -1.120 4.897 0.004 +ATOM 104 CA GLN A 54 29.346 -2.290 3.845 0.002 +ATOM 105 CB GLN A 54 27.898 -3.805 2.978 0.007 +ATOM 106 CA GLY A 55 28.475 -2.641 7.563 0.005 +ATOM 107 CA GLU A 56 27.826 -3.247 11.257 0.004 +ATOM 108 CB GLU A 56 25.597 -2.896 11.123 0.002 +ATOM 109 CA ARG A 57 31.312 -3.436 12.728 0.002 +ATOM 110 CB ARG A 57 32.186 -6.046 13.970 0.006 +ATOM 111 CA LYS A 58 33.107 -0.442 14.198 0.003 +ATOM 112 CB LYS A 58 31.241 -0.236 15.900 0.005 +ATOM 113 CA ARG A 59 36.511 -2.018 13.443 0.003 +ATOM 114 CB ARG A 59 38.641 -3.546 14.962 0.004 +ATOM 115 CA ALA A 60 36.719 -1.252 9.727 0.004 +ATOM 116 CB ALA A 60 37.107 -0.706 9.435 0.005 +ATOM 117 CA ALA A 61 38.590 -4.471 9.033 0.002 +ATOM 118 CB ALA A 61 39.231 -4.328 9.384 0.006 +ATOM 119 CA ASP A 62 35.610 -6.425 10.327 0.004 +ATOM 120 CB ASP A 62 36.073 -6.542 11.955 0.001 +ATOM 121 CA ASN A 63 33.350 -4.904 7.668 0.007 +ATOM 122 CB ASN A 63 32.708 -3.595 8.538 0.000 +ATOM 123 CA LYS A 64 33.283 -5.889 3.989 0.002 +ATOM 124 CB LYS A 64 32.405 -6.987 1.879 0.003 +ATOM 125 CA SER A 65 35.395 -3.484 1.905 0.002 +ATOM 126 CB SER A 65 36.502 -3.599 1.580 0.001 +ATOM 127 CA LEU A 66 33.404 -2.657 -1.215 0.001 +ATOM 128 CB LEU A 66 31.554 -2.621 -0.598 0.000 +ATOM 129 CA GLY A 67 36.270 -0.764 -2.891 0.004 +ATOM 130 CA GLN A 68 39.063 1.804 -2.775 0.002 +ATOM 131 CB GLN A 68 40.819 1.832 -1.424 0.001 +ATOM 132 CA PHE A 69 39.380 5.497 -3.661 0.002 +ATOM 133 CB PHE A 69 37.739 6.898 -4.440 0.002 +ATOM 134 CA ASN A 70 41.927 8.260 -4.136 0.000 +ATOM 135 CB ASN A 70 43.317 7.434 -3.742 0.004 +ATOM 136 CA LEU A 71 41.394 12.018 -4.722 0.005 +ATOM 137 CB LEU A 71 40.474 13.621 -4.127 0.004 +ATOM 138 CA ASP A 72 44.679 13.894 -4.940 0.004 +ATOM 139 CB ASP A 72 45.489 13.364 -6.338 0.003 +ATOM 140 CA GLY A 73 46.073 17.405 -5.175 0.008 +ATOM 141 CA ILE A 74 45.388 19.040 -1.757 0.008 +ATOM 142 CB ILE A 74 46.243 18.613 -0.244 0.001 +ATOM 143 CA ASN A 75 47.011 22.407 -1.354 0.001 +ATOM 144 CB ASN A 75 46.292 23.035 -2.735 0.002 +ATOM 145 CA PRO A 76 49.343 22.339 1.693 0.004 +ATOM 146 CB PRO A 76 50.087 22.915 0.745 0.002 +ATOM 147 CA ALA A 77 47.328 22.941 4.870 0.002 +ATOM 148 CB ALA A 77 46.615 22.909 4.727 0.015 +ATOM 149 CA PRO A 78 47.558 22.189 8.561 0.004 +ATOM 150 CB PRO A 78 47.277 23.490 8.628 0.008 +ATOM 151 CA ARG A 79 45.825 19.148 10.024 0.006 +ATOM 152 CB ARG A 79 45.816 17.254 12.377 0.003 +ATOM 153 CA GLY A 80 42.059 19.113 10.140 0.008 +ATOM 154 CA MET A 81 41.554 22.108 7.844 0.007 +ATOM 155 CB MET A 81 42.509 23.924 8.510 0.005 +ATOM 156 CA PRO A 82 40.864 20.641 4.446 0.009 +ATOM 157 CB PRO A 82 42.156 20.496 4.384 0.001 +ATOM 158 CA GLN A 83 37.109 19.864 4.287 0.008 +ATOM 159 CB GLN A 83 36.377 21.989 3.992 0.005 +ATOM 160 CA ILE A 84 36.596 17.628 1.234 0.017 +ATOM 161 CB ILE A 84 37.916 16.479 0.993 0.002 +ATOM 162 CA GLU A 85 32.915 16.833 0.606 0.004 +ATOM 163 CB GLU A 85 30.882 17.683 0.137 0.002 +ATOM 164 CA VAL A 86 31.154 13.462 0.624 0.007 +ATOM 165 CB VAL A 86 31.722 12.264 0.208 0.006 +ATOM 166 CA THR A 87 27.937 11.987 -0.749 0.015 +ATOM 167 CB THR A 87 27.289 12.917 -1.582 0.006 +ATOM 168 CA PHE A 88 27.043 8.292 -0.485 0.017 +ATOM 169 CB PHE A 88 28.557 6.954 0.592 0.001 +ATOM 170 CA ASP A 89 24.290 8.305 -3.107 0.008 +ATOM 171 CB ASP A 89 23.701 9.264 -4.384 0.007 +ATOM 172 CA ILE A 90 22.172 5.268 -3.867 0.003 +ATOM 173 CB ILE A 90 22.274 4.022 -2.596 0.000 +ATOM 174 CA ASP A 91 19.894 5.648 -6.896 0.001 +ATOM 175 CB ASP A 91 20.680 5.068 -8.295 0.002 +ATOM 176 CA ALA A 92 16.635 3.878 -7.718 0.002 +ATOM 177 CB ALA A 92 16.110 4.151 -8.167 0.001 +ATOM 178 CA ASP A 93 18.392 1.074 -9.595 0.003 +ATOM 179 CB ASP A 93 18.537 1.602 -11.205 0.001 +ATOM 180 CA GLY A 94 20.303 0.098 -6.452 0.003 +ATOM 181 CA ILE A 95 23.467 2.002 -7.513 0.003 +ATOM 182 CB ILE A 95 23.804 1.718 -9.261 0.000 +ATOM 183 CA LEU A 96 26.039 3.214 -4.974 0.006 +ATOM 184 CB LEU A 96 26.971 3.201 -3.284 0.005 +ATOM 185 CA HIS A 97 27.808 6.345 -6.191 0.005 +ATOM 186 CB HIS A 97 26.677 6.574 -7.959 0.001 +ATOM 187 CA VAL A 98 30.703 7.804 -4.119 0.004 +ATOM 188 CB VAL A 98 31.493 7.266 -3.095 0.006 +ATOM 189 CA SER A 99 32.220 11.249 -4.600 0.003 +ATOM 190 CB SER A 99 31.671 11.984 -5.247 0.009 +ATOM 191 CA ALA A 100 35.029 13.620 -3.695 0.004 +ATOM 192 CB ALA A 100 35.615 13.774 -4.133 0.002 +ATOM 193 CA LYS A 101 35.429 17.413 -3.221 0.001 +ATOM 194 CB LYS A 101 33.376 18.345 -4.417 0.006 +ATOM 195 CA ASP A 102 36.136 21.096 -3.744 0.003 +ATOM 196 CB ASP A 102 36.900 22.608 -4.090 0.001 +ATOM 197 CA LYS A 103 35.735 23.552 -0.860 0.017 +ATOM 198 CB LYS A 103 33.932 22.178 0.299 0.004 +ATOM 199 CA ASN A 104 39.273 24.547 -1.952 0.007 +ATOM 200 CB ASN A 104 40.932 24.824 -1.882 0.005 +ATOM 201 CA SER A 105 40.530 23.079 -5.198 0.003 +ATOM 202 CB SER A 105 41.324 22.480 -5.807 0.005 +ATOM 203 CA GLY A 106 37.849 21.845 -7.606 0.003 +ATOM 204 CA LYS A 107 38.809 18.170 -7.540 0.002 +ATOM 205 CB LYS A 107 41.283 18.421 -8.155 0.003 +ATOM 206 CA GLU A 108 36.210 15.461 -8.087 0.002 +ATOM 207 CB GLU A 108 34.043 14.962 -7.784 0.000 +ATOM 208 CA GLN A 109 36.835 11.738 -7.643 0.002 +ATOM 209 CB GLN A 109 38.816 11.186 -8.530 0.018 +ATOM 210 CA LYS A 110 34.175 9.135 -8.424 0.006 +ATOM 211 CB LYS A 110 31.876 10.051 -9.028 0.003 +ATOM 212 CA ILE A 111 33.575 5.489 -7.437 0.002 +ATOM 213 CB ILE A 111 34.093 4.499 -6.068 0.000 +ATOM 214 CA THR A 112 30.450 3.648 -8.665 0.001 +ATOM 215 CB THR A 112 29.701 4.131 -9.724 0.007 +ATOM 216 CA ILE A 113 29.344 0.280 -7.233 0.009 +ATOM 217 CB ILE A 113 30.120 0.350 -5.650 0.003 +ATOM 218 CA LYS A 114 26.786 -2.207 -8.658 0.004 +ATOM 219 CB LYS A 114 27.999 -3.930 -10.097 0.001 +ATOM 220 CA ALA A 115 23.732 -3.055 -6.570 0.004 +ATOM 221 CB ALA A 115 23.162 -2.768 -6.952 0.004 +ATOM 222 CA SER A 116 24.735 -6.732 -6.571 0.004 +ATOM 223 CB SER A 116 25.134 -7.113 -7.577 0.003 +ATOM 224 CA SER A 117 28.080 -5.886 -4.942 0.001 +ATOM 225 CB SER A 117 28.797 -5.223 -5.576 0.003 +ATOM 226 CA GLY A 118 28.351 -6.233 -1.152 0.009 +ATOM 227 CA LEU A 119 27.617 -9.162 1.177 0.008 +ATOM 228 CB LEU A 119 28.340 -8.914 2.939 0.004 +ATOM 229 CA ASN A 120 25.110 -11.898 0.224 0.050 +ATOM 230 CB ASN A 120 25.504 -13.506 0.380 0.004 +ATOM 231 CA GLU A 121 22.066 -12.101 2.462 0.062 +ATOM 232 CB GLU A 121 20.254 -13.029 1.492 0.050 +ATOM 233 CA ASP A 122 23.567 -14.912 4.497 0.019 +ATOM 234 CB ASP A 122 22.995 -16.443 4.007 0.007 +ATOM 235 CA GLU A 123 26.749 -12.888 5.030 0.020 +ATOM 236 CB GLU A 123 27.939 -13.220 3.130 0.007 +ATOM 237 CA ILE A 124 24.507 -9.872 5.659 0.047 +ATOM 238 CB ILE A 124 23.165 -9.461 4.581 0.007 +ATOM 239 CA GLN A 125 22.824 -11.814 8.425 0.021 +ATOM 240 CB GLN A 125 21.574 -13.649 8.195 0.008 +ATOM 241 CA LYS A 126 26.305 -12.859 9.615 0.019 +ATOM 242 CB LYS A 126 28.648 -13.924 9.535 0.002 +ATOM 243 CA MET A 127 27.146 -9.161 9.698 0.023 +ATOM 244 CB MET A 127 29.295 -9.480 9.596 0.013 +ATOM 245 CA VAL A 128 24.399 -8.685 12.250 0.003 +ATOM 246 CB VAL A 128 22.984 -8.535 12.033 0.003 +ATOM 247 CA ARG A 129 25.081 -12.023 13.925 0.006 +ATOM 248 CB ARG A 129 24.276 -14.548 12.444 0.000 +ATOM 249 CA ASP A 130 28.692 -11.108 14.689 0.021 +ATOM 250 CB ASP A 130 29.665 -12.155 13.763 0.002 +ATOM 251 CA ALA A 131 28.051 -7.414 15.246 0.038 +ATOM 252 CB ALA A 131 27.668 -7.015 14.760 0.013 +ATOM 253 CA GLU A 132 25.977 -8.087 18.268 0.046 +ATOM 254 CB GLU A 132 23.936 -8.986 18.048 0.049 +ATOM 255 CA ALA A 133 28.372 -10.787 19.373 0.008 +ATOM 256 CB ALA A 133 28.573 -11.424 19.074 0.004 +ATOM 257 CA ASN A 134 31.202 -8.245 19.603 0.026 +ATOM 258 CB ASN A 134 31.919 -9.304 18.540 0.002 +ATOM 259 CA ALA A 135 28.962 -5.303 20.530 0.028 +ATOM 260 CB ALA A 135 28.252 -5.374 20.744 0.014 +ATOM 261 CA GLU A 136 30.938 -4.651 23.661 0.051 +ATOM 262 CB GLU A 136 31.313 -6.276 25.174 0.021 +ATOM 263 CA ALA A 137 34.162 -5.398 21.843 0.008 +ATOM 264 CB ALA A 137 34.375 -6.056 21.538 0.022 +ATOM 265 CA ASP A 138 33.315 -2.650 19.343 0.009 +ATOM 266 CB ASP A 138 32.727 -3.551 18.028 0.005 +ATOM 267 CA ARG A 139 32.537 -0.487 22.342 0.007 +ATOM 268 CB ARG A 139 30.589 0.635 24.388 0.002 +ATOM 269 CA LYS A 140 36.047 -0.965 23.701 0.008 +ATOM 270 CB LYS A 140 36.339 -2.299 25.858 0.004 +ATOM 271 CA PHE A 141 37.658 -0.917 20.257 0.058 +ATOM 272 CB PHE A 141 38.085 -0.256 18.079 0.003 +ATOM 273 CA GLU A 142 36.173 2.490 19.588 0.032 +ATOM 274 CB GLU A 142 34.004 3.011 19.920 0.015 +ATOM 275 CA GLU A 143 36.812 3.451 23.214 0.010 +ATOM 276 CB GLU A 143 36.257 2.871 25.324 0.010 +ATOM 277 CA LEU A 144 40.545 3.319 22.590 0.001 +ATOM 278 CB LEU A 144 41.837 1.950 22.213 0.001 +ATOM 279 CA VAL A 145 40.064 5.042 19.212 0.002 +ATOM 280 CB VAL A 145 39.917 4.639 17.852 0.004 +ATOM 281 CA GLN A 146 38.581 8.191 20.742 0.008 +ATOM 282 CB GLN A 146 36.845 9.223 21.711 0.000 +ATOM 283 CA THR A 147 40.928 8.112 23.773 0.003 +ATOM 284 CB THR A 147 41.641 7.182 24.550 0.008 +ATOM 285 CA ARG A 148 44.075 8.038 21.679 0.012 +ATOM 286 CB ARG A 148 44.446 6.307 19.281 0.020 +ATOM 287 CA ASN A 149 42.591 10.253 18.984 0.010 +ATOM 288 CB ASN A 149 41.953 9.623 17.562 0.002 +ATOM 289 CA GLN A 150 42.310 12.989 21.575 0.006 +ATOM 290 CB GLN A 150 40.555 12.501 22.842 0.003 +ATOM 291 CA GLY A 151 45.998 12.458 22.460 0.002 +ATOM 292 CA ASP A 152 47.064 12.842 18.821 0.002 +ATOM 293 CB ASP A 152 47.169 12.413 17.181 0.005 +ATOM 294 CA HIS A 153 45.282 16.179 18.903 0.005 +ATOM 295 CB HIS A 153 44.036 17.826 19.357 0.004 +ATOM 296 CA LEU A 154 47.096 16.858 22.181 0.003 +ATOM 297 CB LEU A 154 46.897 16.460 24.080 0.007 +ATOM 298 CA LEU A 155 50.384 15.703 20.655 0.002 +ATOM 299 CB LEU A 155 51.672 14.320 20.205 0.001 +ATOM 300 CA HIS A 156 49.795 17.772 17.514 0.001 +ATOM 301 CB HIS A 156 49.426 18.010 15.447 0.001 +ATOM 302 CA SER A 157 48.500 20.796 19.412 0.003 +ATOM 303 CB SER A 157 47.395 20.817 19.650 0.003 +ATOM 304 CA THR A 158 51.282 20.732 21.967 0.016 +ATOM 305 CB THR A 158 51.659 20.943 23.275 0.008 +ATOM 306 CA ARG A 159 54.040 19.864 19.529 0.090 +ATOM 307 CB ARG A 159 55.188 17.115 18.986 0.001 +ATOM 308 CA LYS A 160 53.753 23.150 17.683 0.081 +ATOM 309 CB LYS A 160 51.415 23.867 17.039 0.072 +ATOM 310 CA GLN A 161 52.198 25.012 20.633 0.006 +ATOM 311 CB GLN A 161 50.179 24.862 21.581 0.001 +ATOM 312 CA VAL A 162 55.526 24.900 22.506 0.032 +ATOM 313 CB VAL A 162 56.292 23.734 22.734 0.019 +ATOM 314 CA GLU A 163 57.408 25.791 19.369 0.031 +ATOM 315 CB GLU A 163 57.171 25.667 17.166 0.031 +ATOM 316 CA GLU A 164 55.371 28.933 18.993 0.007 +ATOM 317 CB GLU A 164 53.285 29.506 18.515 0.028 +ATOM 318 CA ALA A 165 56.081 29.780 22.593 0.000 +ATOM 319 CB ALA A 165 55.921 29.385 23.214 0.003 +ATOM 320 CA GLY A 166 59.803 29.652 21.823 0.001 +ATOM 321 CA ASP A 167 61.669 31.886 24.223 0.001 +ATOM 322 CB ASP A 167 63.066 32.410 23.414 0.000 +ATOM 323 CA LYS A 168 58.381 32.609 25.989 0.001 +ATOM 324 CB LYS A 168 56.525 33.853 24.770 0.004 +ATOM 325 CA LEU A 169 58.432 29.131 27.583 0.001 +ATOM 326 CB LEU A 169 57.796 27.336 27.104 0.001 +ATOM 327 CA PRO A 170 60.490 28.251 30.642 0.005 +ATOM 328 CB PRO A 170 59.503 28.890 31.284 0.006 +ATOM 329 CA ALA A 171 63.321 25.785 30.076 0.002 +ATOM 330 CB ALA A 171 64.051 25.903 30.149 0.027 +ATOM 331 CA ASP A 172 62.279 23.818 33.123 0.003 +ATOM 332 CB ASP A 172 62.887 24.339 34.633 0.002 +ATOM 333 CA ASP A 173 58.764 23.741 31.625 0.000 +ATOM 334 CB ASP A 173 57.920 25.055 32.308 0.003 +ATOM 335 CA LYS A 174 60.023 22.951 28.138 0.001 +ATOM 336 CB LYS A 174 61.105 23.294 25.884 0.002 +ATOM 337 CA THR A 175 62.024 19.984 29.377 0.000 +ATOM 338 CB THR A 175 63.218 19.995 30.070 0.000 +ATOM 339 CA ALA A 176 59.112 18.355 31.165 0.005 +ATOM 340 CB ALA A 176 58.828 18.598 31.797 0.006 +ATOM 341 CA ILE A 177 56.770 18.831 28.195 0.004 +ATOM 342 CB ILE A 177 56.200 20.312 28.965 0.007 +ATOM 343 CA GLU A 178 59.311 17.467 25.715 0.002 +ATOM 344 CB GLU A 178 60.316 18.925 24.327 0.008 +ATOM 345 CA SER A 179 59.652 14.343 27.826 0.005 +ATOM 346 CB SER A 179 60.429 14.371 28.714 0.004 +ATOM 347 CA ALA A 180 55.893 14.133 28.148 0.001 +ATOM 348 CB ALA A 180 55.475 14.575 28.574 0.001 +ATOM 349 CA LEU A 181 55.450 14.591 24.426 0.003 +ATOM 350 CB LEU A 181 55.060 16.328 23.697 0.002 +ATOM 351 CA THR A 182 57.921 11.793 23.716 0.007 +ATOM 352 CB THR A 182 59.327 11.786 23.755 0.001 +ATOM 353 CA ALA A 183 56.149 9.448 26.116 0.007 +ATOM 354 CB ALA A 183 56.126 9.595 26.850 0.006 +ATOM 355 CA LEU A 184 52.823 10.339 24.539 0.002 +ATOM 356 CB LEU A 184 51.203 11.422 24.417 0.004 +ATOM 357 CA GLU A 185 54.209 9.582 21.057 0.003 +ATOM 358 CB GLU A 185 55.455 10.270 19.333 0.002 +ATOM 359 CA THR A 186 55.368 6.225 22.353 0.001 +ATOM 360 CB THR A 186 56.512 5.840 23.040 0.002 +ATOM 361 CA ALA A 187 52.053 5.772 24.112 0.001 +ATOM 362 CB ALA A 187 51.792 6.145 24.690 0.005 +ATOM 363 CA LEU A 188 50.243 6.514 20.848 0.001 +ATOM 364 CB LEU A 188 49.554 8.312 20.599 0.003 +ATOM 365 CA LYS A 189 52.124 3.731 19.078 0.001 +ATOM 366 CB LYS A 189 54.250 4.612 18.026 0.001 +ATOM 367 CA GLY A 190 50.478 0.962 21.161 0.000 +ATOM 368 CA GLU A 191 47.123 -0.430 22.304 0.002 +ATOM 369 CB GLU A 191 46.604 -1.331 20.317 0.004 +ATOM 370 CA ASP A 192 46.815 0.429 26.004 0.005 +ATOM 371 CB ASP A 192 47.554 0.221 27.561 0.000 +ATOM 372 CA LYS A 193 44.233 3.187 26.525 0.005 +ATOM 373 CB LYS A 193 41.798 3.539 27.097 0.002 +ATOM 374 CA ALA A 194 45.248 3.582 30.160 0.002 +ATOM 375 CB ALA A 194 45.215 3.041 30.662 0.002 +ATOM 376 CA ALA A 195 48.829 4.163 29.088 0.006 +ATOM 377 CB ALA A 195 49.273 3.665 28.735 0.003 +ATOM 378 CA ILE A 196 47.688 6.784 26.587 0.001 +ATOM 379 CB ILE A 196 47.172 6.072 25.029 0.004 +ATOM 380 CA GLU A 197 45.424 8.274 29.215 0.008 +ATOM 381 CB GLU A 197 43.430 7.329 29.575 0.004 +ATOM 382 CA ALA A 198 48.153 7.950 31.807 0.003 +ATOM 383 CB ALA A 198 48.537 7.341 31.922 0.006 +ATOM 384 CA LYS A 199 50.620 9.805 29.679 0.008 +ATOM 385 CB LYS A 199 52.444 8.363 28.612 0.001 +ATOM 386 CA MET A 200 47.974 12.325 28.501 0.002 +ATOM 387 CB MET A 200 46.375 11.868 27.140 0.000 +ATOM 388 CA GLN A 201 47.510 13.420 32.129 0.001 +ATOM 389 CB GLN A 201 46.962 12.225 33.941 0.001 +ATOM 390 CA GLU A 202 51.285 13.588 32.463 0.000 +ATOM 391 CB GLU A 202 53.414 12.835 32.208 0.002 +ATOM 392 CA LEU A 203 51.200 16.076 29.615 0.003 +ATOM 393 CB LEU A 203 51.165 15.885 27.691 0.003 +ATOM 394 CA ALA A 204 48.333 17.810 31.330 0.004 +ATOM 395 CB ALA A 204 47.657 17.515 31.492 0.008 +ATOM 396 CA GLN A 205 50.290 17.682 34.589 0.003 +ATOM 397 CB GLN A 205 49.644 15.982 35.900 0.001 +ATOM 398 CA VAL A 206 53.077 19.791 33.136 0.003 +ATOM 399 CB VAL A 206 53.874 18.661 32.775 0.003 +ATOM 400 CA SER A 207 51.747 22.069 30.428 0.002 +ATOM 401 CB SER A 207 51.579 21.322 29.595 0.004 +ATOM 402 CA GLN A 208 50.213 24.642 32.810 0.000 +ATOM 403 CB GLN A 208 49.366 24.946 34.862 0.002 +ATOM 404 CA LYS A 209 52.559 27.466 31.818 0.001 +ATOM 405 CB LYS A 209 53.971 29.590 31.903 0.004 +ATOM 406 CA LEU A 210 52.412 26.615 28.148 0.005 +ATOM 407 CB LEU A 210 52.403 25.843 26.394 0.009 +ATOM 408 CA MET A 211 48.608 26.755 28.300 0.009 +ATOM 409 CB MET A 211 48.029 24.746 27.822 0.001 +ATOM 410 CA GLU A 212 48.893 30.190 29.880 0.001 +ATOM 411 CB GLU A 212 50.230 31.520 31.118 0.004 +ATOM 412 CA ILE A 213 51.235 31.175 27.042 0.002 +ATOM 413 CB ILE A 213 52.965 31.221 27.408 0.002 +ATOM 414 CA ALA A 214 49.128 29.344 24.443 0.002 +ATOM 415 CB ALA A 214 49.031 28.596 24.441 0.011 +ATOM 416 CA GLN A 215 45.926 31.030 25.633 0.003 +ATOM 417 CB GLN A 215 44.583 32.067 27.063 0.001 +TER +ATOM 418 CA ASN B 1 35.917 16.952 12.664 0.002 +ATOM 419 CB ASN B 1 35.880 18.490 13.356 0.001 +ATOM 420 CA ARG B 2 36.786 13.358 11.777 0.001 +ATOM 421 CB ARG B 2 35.838 11.042 13.492 0.003 +ATOM 422 CA LEU B 3 40.113 12.813 10.043 0.011 +ATOM 423 CB LEU B 3 41.207 14.074 11.078 0.014 +ATOM 424 CA LEU B 4 40.407 9.858 7.661 0.016 +ATOM 425 CB LEU B 4 38.692 9.420 8.501 0.005 +ATOM 426 CA LEU B 5 43.895 8.916 6.439 0.002 +ATOM 427 CB LEU B 5 44.758 7.684 7.678 0.003 +ATOM 428 CA THR B 6 46.288 8.576 3.487 0.003 +ATOM 429 CB THR B 6 47.226 9.478 2.991 0.022 +ATOM 430 CA GLY B 7 47.261 5.408 1.610 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.60 ENERGY -4.09138E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 LYS 160 1 24 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.005 +ATOM 2 CB VAL A 1 2.654 0.741 -0.220 0.000 +ATOM 3 CA LEU A 2 3.739 -3.808 0.000 0.014 +ATOM 4 CB LEU A 2 3.022 -5.340 -0.937 0.009 +ATOM 5 CA LEU A 3 7.509 -3.846 0.459 0.016 +ATOM 6 CB LEU A 3 8.135 -4.679 -1.265 0.051 +ATOM 7 CA LEU A 4 10.174 -1.106 0.314 0.002 +ATOM 8 CB LEU A 4 9.863 0.020 1.871 0.004 +ATOM 9 CA ASP A 5 13.638 -1.452 -1.257 0.002 +ATOM 10 CB ASP A 5 13.449 -0.949 -2.879 0.002 +ATOM 11 CA VAL A 6 16.044 -1.007 1.647 0.005 +ATOM 12 CB VAL A 6 15.236 -1.452 2.746 0.002 +ATOM 13 CA THR A 7 19.795 -1.047 2.344 0.010 +ATOM 14 CB THR A 7 20.502 0.073 2.793 0.002 +ATOM 15 CA PRO A 8 20.333 -4.079 4.599 0.001 +ATOM 16 CB PRO A 8 20.821 -4.658 3.486 0.006 +ATOM 17 CA LEU A 9 23.690 -3.074 6.048 0.001 +ATOM 18 CB LEU A 9 24.730 -4.689 6.332 0.002 +ATOM 19 CA SER A 10 25.375 0.227 6.891 0.005 +ATOM 20 CB SER A 10 25.365 0.397 8.032 0.003 +ATOM 21 CA LEU A 11 27.291 2.037 4.157 0.006 +ATOM 22 CB LEU A 11 26.384 1.499 2.517 0.001 +ATOM 23 CA GLY A 12 30.765 3.257 5.220 0.005 +ATOM 24 CA ILE A 13 34.082 5.088 5.380 0.004 +ATOM 25 CB ILE A 13 33.466 6.462 6.323 0.005 +ATOM 26 CA GLU A 14 37.391 4.537 7.208 0.022 +ATOM 27 CB GLU A 14 39.120 3.120 7.370 0.008 +ATOM 28 CA THR A 15 38.976 6.031 10.372 0.007 +ATOM 29 CB THR A 15 38.673 6.303 11.736 0.016 +ATOM 30 CA MET A 16 42.362 7.285 11.544 0.001 +ATOM 31 CB MET A 16 42.839 9.225 12.382 0.004 +ATOM 32 CA GLY A 17 42.996 4.224 13.690 0.006 +ATOM 33 CA GLY A 18 40.476 1.832 12.079 0.002 +ATOM 34 CA VAL A 19 36.815 2.734 12.577 0.003 +ATOM 35 CB VAL A 19 36.266 3.514 13.648 0.006 +ATOM 36 CA MET A 20 34.153 2.754 9.848 0.009 +ATOM 37 CB MET A 20 32.320 1.848 9.215 0.005 +ATOM 38 CA THR A 21 31.971 5.866 10.489 0.006 +ATOM 39 CB THR A 21 30.900 6.510 11.210 0.016 +ATOM 40 CA THR A 22 28.750 5.247 8.603 0.001 +ATOM 41 CB THR A 22 27.657 4.668 9.237 0.003 +ATOM 42 CA LEU A 23 27.218 7.621 6.055 0.005 +ATOM 43 CB LEU A 23 28.732 8.594 5.269 0.004 +ATOM 44 CA ILE A 24 24.358 5.212 5.270 0.002 +ATOM 45 CB ILE A 24 23.814 5.492 3.598 0.005 +ATOM 46 CA ALA A 25 22.429 3.569 8.107 0.004 +ATOM 47 CB ALA A 25 22.129 4.061 8.596 0.006 +ATOM 48 CA LYS A 26 20.739 0.165 8.635 0.003 +ATOM 49 CB LYS A 26 20.699 -1.897 10.129 0.005 +ATOM 50 CA ASN A 27 17.446 -0.524 6.889 0.005 +ATOM 51 CB ASN A 27 17.163 -1.762 7.987 0.004 +ATOM 52 CA THR A 28 17.491 2.875 5.143 0.001 +ATOM 53 CB THR A 28 18.443 3.838 5.374 0.003 +ATOM 54 CA THR A 29 15.184 3.289 2.149 0.003 +ATOM 55 CB THR A 29 13.839 3.571 2.436 0.003 +ATOM 56 CA ILE A 30 16.719 3.677 -1.278 0.001 +ATOM 57 CB ILE A 30 17.748 2.341 -1.816 0.003 +ATOM 58 CA PRO A 31 16.694 6.999 -3.190 0.001 +ATOM 59 CB PRO A 31 15.733 6.706 -4.043 0.005 +ATOM 60 CA THR A 32 19.237 8.309 -0.685 0.001 +ATOM 61 CB THR A 32 19.373 7.565 0.465 0.003 +ATOM 62 CA LYS A 33 21.827 11.132 -0.702 0.002 +ATOM 63 CB LYS A 33 22.691 12.802 -2.411 0.001 +ATOM 64 CA HIS A 34 23.829 11.339 2.532 0.002 +ATOM 65 CB HIS A 34 22.378 10.292 3.668 0.005 +ATOM 66 CA SER A 35 26.746 13.636 3.375 0.007 +ATOM 67 CB SER A 35 26.683 14.334 2.464 0.013 +ATOM 68 CA GLN A 36 29.718 14.129 5.707 0.003 +ATOM 69 CB GLN A 36 30.029 13.165 7.694 0.002 +ATOM 70 CA VAL A 37 32.582 16.560 6.420 0.003 +ATOM 71 CB VAL A 37 32.899 17.940 6.197 0.031 +ATOM 72 CA PHE A 38 35.864 14.760 7.254 0.007 +ATOM 73 CB PHE A 38 34.801 12.933 6.377 0.001 +ATOM 74 CA SER A 39 39.440 16.073 7.048 0.005 +ATOM 75 CB SER A 39 39.800 17.164 7.053 0.003 +ATOM 76 CA THR A 40 43.059 15.112 6.320 0.005 +ATOM 77 CB THR A 40 43.974 15.972 5.770 0.003 +ATOM 78 CA ALA A 41 44.965 13.839 9.355 0.047 +ATOM 79 CB ALA A 41 44.860 13.101 9.361 0.003 +ATOM 80 CA GLU A 42 48.383 15.439 8.926 0.040 +ATOM 81 CB GLU A 42 49.723 13.859 7.984 0.041 +ATOM 82 CA ASP A 43 50.479 18.446 8.067 0.004 +ATOM 83 CB ASP A 43 50.563 19.077 9.624 0.002 +ATOM 84 CA ASN A 44 50.746 18.462 4.265 0.007 +ATOM 85 CB ASN A 44 52.097 19.181 3.502 0.001 +ATOM 86 CA GLN A 45 48.588 15.382 3.689 0.006 +ATOM 87 CB GLN A 45 47.467 13.630 4.523 0.007 +ATOM 88 CA SER A 46 49.081 15.706 -0.071 0.009 +ATOM 89 CB SER A 46 49.605 15.659 -1.101 0.001 +ATOM 90 CA ALA A 47 46.262 13.392 -1.171 0.001 +ATOM 91 CB ALA A 47 46.397 13.473 -1.901 0.010 +ATOM 92 CA VAL A 48 45.344 9.695 -1.218 0.006 +ATOM 93 CB VAL A 48 44.691 10.222 -0.066 0.003 +ATOM 94 CA SER A 49 42.631 7.669 0.529 0.003 +ATOM 95 CB SER A 49 43.196 6.778 0.997 0.006 +ATOM 96 CA ILE A 50 39.144 6.163 0.547 0.012 +ATOM 97 CB ILE A 50 38.011 7.471 0.036 0.003 +ATOM 98 CA HIS A 51 38.051 2.612 1.395 0.019 +ATOM 99 CB HIS A 51 38.575 0.963 2.629 0.007 +ATOM 100 CA VAL A 52 34.320 1.824 1.245 0.002 +ATOM 101 CB VAL A 52 33.287 2.413 0.428 0.009 +ATOM 102 CA LEU A 53 32.757 -0.598 3.720 0.002 +ATOM 103 CB LEU A 53 34.177 -1.117 4.896 0.005 +ATOM 104 CA GLN A 54 29.355 -2.287 3.836 0.002 +ATOM 105 CB GLN A 54 27.909 -3.794 2.978 0.008 +ATOM 106 CA GLY A 55 28.476 -2.636 7.554 0.003 +ATOM 107 CA GLU A 56 27.828 -3.238 11.262 0.004 +ATOM 108 CB GLU A 56 25.603 -2.891 11.121 0.002 +ATOM 109 CA ARG A 57 31.323 -3.431 12.726 0.003 +ATOM 110 CB ARG A 57 32.196 -6.033 13.966 0.006 +ATOM 111 CA LYS A 58 33.120 -0.429 14.189 0.003 +ATOM 112 CB LYS A 58 31.245 -0.230 15.900 0.004 +ATOM 113 CA ARG A 59 36.518 -2.022 13.435 0.003 +ATOM 114 CB ARG A 59 38.644 -3.544 14.956 0.004 +ATOM 115 CA ALA A 60 36.723 -1.245 9.727 0.004 +ATOM 116 CB ALA A 60 37.113 -0.706 9.430 0.003 +ATOM 117 CA ALA A 61 38.590 -4.458 9.026 0.002 +ATOM 118 CB ALA A 61 39.234 -4.316 9.379 0.005 +ATOM 119 CA ASP A 62 35.628 -6.422 10.317 0.003 +ATOM 120 CB ASP A 62 36.082 -6.535 11.951 0.000 +ATOM 121 CA ASN A 63 33.357 -4.901 7.671 0.007 +ATOM 122 CB ASN A 63 32.714 -3.589 8.533 0.000 +ATOM 123 CA LYS A 64 33.295 -5.879 3.993 0.003 +ATOM 124 CB LYS A 64 32.413 -6.983 1.878 0.002 +ATOM 125 CA SER A 65 35.408 -3.479 1.894 0.001 +ATOM 126 CB SER A 65 36.511 -3.593 1.576 0.000 +ATOM 127 CA LEU A 66 33.411 -2.649 -1.220 0.001 +ATOM 128 CB LEU A 66 31.563 -2.614 -0.603 0.001 +ATOM 129 CA GLY A 67 36.280 -0.761 -2.902 0.003 +ATOM 130 CA GLN A 68 39.074 1.802 -2.776 0.002 +ATOM 131 CB GLN A 68 40.829 1.840 -1.430 0.001 +ATOM 132 CA PHE A 69 39.384 5.504 -3.665 0.004 +ATOM 133 CB PHE A 69 37.750 6.904 -4.443 0.002 +ATOM 134 CA ASN A 70 41.928 8.271 -4.146 0.000 +ATOM 135 CB ASN A 70 43.324 7.443 -3.754 0.005 +ATOM 136 CA LEU A 71 41.406 12.020 -4.725 0.007 +ATOM 137 CB LEU A 71 40.486 13.625 -4.136 0.004 +ATOM 138 CA ASP A 72 44.694 13.895 -4.949 0.002 +ATOM 139 CB ASP A 72 45.495 13.369 -6.340 0.002 +ATOM 140 CA GLY A 73 46.070 17.406 -5.182 0.008 +ATOM 141 CA ILE A 74 45.388 19.054 -1.765 0.005 +ATOM 142 CB ILE A 74 46.251 18.620 -0.251 0.000 +ATOM 143 CA ASN A 75 47.019 22.420 -1.359 0.001 +ATOM 144 CB ASN A 75 46.296 23.043 -2.741 0.002 +ATOM 145 CA PRO A 76 49.344 22.340 1.682 0.004 +ATOM 146 CB PRO A 76 50.093 22.919 0.735 0.002 +ATOM 147 CA ALA A 77 47.330 22.949 4.869 0.001 +ATOM 148 CB ALA A 77 46.615 22.906 4.723 0.014 +ATOM 149 CA PRO A 78 47.566 22.192 8.554 0.006 +ATOM 150 CB PRO A 78 47.282 23.505 8.625 0.009 +ATOM 151 CA ARG A 79 45.835 19.148 10.027 0.005 +ATOM 152 CB ARG A 79 45.828 17.259 12.368 0.003 +ATOM 153 CA GLY A 80 42.060 19.123 10.137 0.010 +ATOM 154 CA MET A 81 41.558 22.127 7.837 0.009 +ATOM 155 CB MET A 81 42.510 23.930 8.504 0.004 +ATOM 156 CA PRO A 82 40.862 20.646 4.432 0.014 +ATOM 157 CB PRO A 82 42.163 20.501 4.373 0.003 +ATOM 158 CA GLN A 83 37.108 19.870 4.275 0.007 +ATOM 159 CB GLN A 83 36.380 21.989 3.987 0.004 +ATOM 160 CA ILE A 84 36.597 17.640 1.242 0.021 +ATOM 161 CB ILE A 84 37.923 16.488 0.990 0.002 +ATOM 162 CA GLU A 85 32.916 16.844 0.608 0.006 +ATOM 163 CB GLU A 85 30.891 17.691 0.133 0.002 +ATOM 164 CA VAL A 86 31.173 13.466 0.622 0.007 +ATOM 165 CB VAL A 86 31.737 12.266 0.201 0.008 +ATOM 166 CA THR A 87 27.946 11.987 -0.753 0.011 +ATOM 167 CB THR A 87 27.291 12.926 -1.592 0.005 +ATOM 168 CA PHE A 88 27.058 8.285 -0.484 0.016 +ATOM 169 CB PHE A 88 28.562 6.962 0.585 0.001 +ATOM 170 CA ASP A 89 24.306 8.319 -3.099 0.008 +ATOM 171 CB ASP A 89 23.713 9.277 -4.389 0.007 +ATOM 172 CA ILE A 90 22.178 5.279 -3.879 0.002 +ATOM 173 CB ILE A 90 22.282 4.029 -2.601 0.000 +ATOM 174 CA ASP A 91 19.907 5.650 -6.904 0.001 +ATOM 175 CB ASP A 91 20.686 5.074 -8.297 0.002 +ATOM 176 CA ALA A 92 16.640 3.886 -7.725 0.001 +ATOM 177 CB ALA A 92 16.116 4.154 -8.173 0.001 +ATOM 178 CA ASP A 93 18.399 1.080 -9.604 0.003 +ATOM 179 CB ASP A 93 18.544 1.604 -11.208 0.001 +ATOM 180 CA GLY A 94 20.304 0.110 -6.458 0.003 +ATOM 181 CA ILE A 95 23.474 2.010 -7.517 0.003 +ATOM 182 CB ILE A 95 23.811 1.724 -9.267 0.000 +ATOM 183 CA LEU A 96 26.047 3.222 -4.989 0.005 +ATOM 184 CB LEU A 96 26.983 3.210 -3.294 0.005 +ATOM 185 CA HIS A 97 27.812 6.357 -6.198 0.004 +ATOM 186 CB HIS A 97 26.687 6.579 -7.963 0.002 +ATOM 187 CA VAL A 98 30.704 7.808 -4.132 0.007 +ATOM 188 CB VAL A 98 31.501 7.266 -3.096 0.006 +ATOM 189 CA SER A 99 32.225 11.253 -4.611 0.003 +ATOM 190 CB SER A 99 31.670 11.995 -5.253 0.011 +ATOM 191 CA ALA A 100 35.042 13.625 -3.707 0.003 +ATOM 192 CB ALA A 100 35.620 13.777 -4.141 0.001 +ATOM 193 CA LYS A 101 35.437 17.416 -3.230 0.000 +ATOM 194 CB LYS A 101 33.385 18.354 -4.418 0.004 +ATOM 195 CA ASP A 102 36.144 21.106 -3.748 0.006 +ATOM 196 CB ASP A 102 36.909 22.612 -4.099 0.001 +ATOM 197 CA LYS A 103 35.750 23.563 -0.874 0.016 +ATOM 198 CB LYS A 103 33.944 22.179 0.294 0.005 +ATOM 199 CA ASN A 104 39.293 24.559 -1.943 0.006 +ATOM 200 CB ASN A 104 40.934 24.826 -1.891 0.004 +ATOM 201 CA SER A 105 40.529 23.080 -5.206 0.004 +ATOM 202 CB SER A 105 41.335 22.480 -5.813 0.004 +ATOM 203 CA GLY A 106 37.858 21.846 -7.618 0.002 +ATOM 204 CA LYS A 107 38.821 18.172 -7.543 0.002 +ATOM 205 CB LYS A 107 41.290 18.425 -8.156 0.004 +ATOM 206 CA GLU A 108 36.213 15.466 -8.105 0.002 +ATOM 207 CB GLU A 108 34.049 14.967 -7.789 0.000 +ATOM 208 CA GLN A 109 36.843 11.746 -7.644 0.002 +ATOM 209 CB GLN A 109 38.836 11.188 -8.536 0.017 +ATOM 210 CA LYS A 110 34.173 9.142 -8.434 0.008 +ATOM 211 CB LYS A 110 31.883 10.051 -9.032 0.003 +ATOM 212 CA ILE A 111 33.579 5.499 -7.450 0.002 +ATOM 213 CB ILE A 111 34.100 4.506 -6.072 0.000 +ATOM 214 CA THR A 112 30.463 3.657 -8.665 0.002 +ATOM 215 CB THR A 112 29.710 4.143 -9.732 0.006 +ATOM 216 CA ILE A 113 29.339 0.282 -7.240 0.008 +ATOM 217 CB ILE A 113 30.123 0.354 -5.652 0.003 +ATOM 218 CA LYS A 114 26.788 -2.205 -8.667 0.004 +ATOM 219 CB LYS A 114 28.005 -3.924 -10.104 0.001 +ATOM 220 CA ALA A 115 23.742 -3.057 -6.578 0.005 +ATOM 221 CB ALA A 115 23.173 -2.764 -6.953 0.004 +ATOM 222 CA SER A 116 24.741 -6.733 -6.569 0.004 +ATOM 223 CB SER A 116 25.142 -7.112 -7.578 0.003 +ATOM 224 CA SER A 117 28.092 -5.881 -4.944 0.001 +ATOM 225 CB SER A 117 28.808 -5.215 -5.582 0.002 +ATOM 226 CA GLY A 118 28.354 -6.229 -1.154 0.011 +ATOM 227 CA LEU A 119 27.614 -9.167 1.164 0.008 +ATOM 228 CB LEU A 119 28.342 -8.912 2.937 0.005 +ATOM 229 CA ASN A 120 25.127 -11.891 0.214 0.049 +ATOM 230 CB ASN A 120 25.508 -13.497 0.373 0.003 +ATOM 231 CA GLU A 121 22.096 -12.069 2.480 0.059 +ATOM 232 CB GLU A 121 20.244 -13.030 1.475 0.044 +ATOM 233 CA ASP A 122 23.586 -14.923 4.504 0.016 +ATOM 234 CB ASP A 122 23.011 -16.438 4.006 0.008 +ATOM 235 CA GLU A 123 26.752 -12.891 5.016 0.018 +ATOM 236 CB GLU A 123 27.943 -13.210 3.133 0.008 +ATOM 237 CA ILE A 124 24.523 -9.862 5.637 0.046 +ATOM 238 CB ILE A 124 23.173 -9.455 4.568 0.008 +ATOM 239 CA GLN A 125 22.851 -11.779 8.436 0.019 +ATOM 240 CB GLN A 125 21.575 -13.648 8.192 0.007 +ATOM 241 CA LYS A 126 26.318 -12.872 9.601 0.020 +ATOM 242 CB LYS A 126 28.649 -13.917 9.529 0.004 +ATOM 243 CA MET A 127 27.135 -9.156 9.689 0.020 +ATOM 244 CB MET A 127 29.313 -9.472 9.592 0.012 +ATOM 245 CA VAL A 128 24.400 -8.668 12.263 0.005 +ATOM 246 CB VAL A 128 22.993 -8.525 12.032 0.004 +ATOM 247 CA ARG A 129 25.094 -12.019 13.912 0.005 +ATOM 248 CB ARG A 129 24.284 -14.542 12.440 0.000 +ATOM 249 CA ASP A 130 28.698 -11.111 14.684 0.030 +ATOM 250 CB ASP A 130 29.669 -12.152 13.758 0.003 +ATOM 251 CA ALA A 131 28.066 -7.410 15.213 0.037 +ATOM 252 CB ALA A 131 27.674 -7.006 14.744 0.018 +ATOM 253 CA GLU A 132 26.007 -8.062 18.273 0.046 +ATOM 254 CB GLU A 132 23.924 -8.989 18.043 0.050 +ATOM 255 CA ALA A 133 28.386 -10.780 19.383 0.006 +ATOM 256 CB ALA A 133 28.586 -11.416 19.070 0.004 +ATOM 257 CA ASN A 134 31.211 -8.253 19.584 0.030 +ATOM 258 CB ASN A 134 31.923 -9.294 18.534 0.002 +ATOM 259 CA ALA A 135 28.963 -5.307 20.519 0.023 +ATOM 260 CB ALA A 135 28.248 -5.368 20.737 0.014 +ATOM 261 CA GLU A 136 30.942 -4.608 23.643 0.046 +ATOM 262 CB GLU A 136 31.323 -6.277 25.181 0.020 +ATOM 263 CA ALA A 137 34.174 -5.386 21.833 0.007 +ATOM 264 CB ALA A 137 34.383 -6.055 21.521 0.019 +ATOM 265 CA ASP A 138 33.329 -2.647 19.356 0.010 +ATOM 266 CB ASP A 138 32.732 -3.547 18.029 0.006 +ATOM 267 CA ARG A 139 32.538 -0.473 22.339 0.008 +ATOM 268 CB ARG A 139 30.596 0.641 24.379 0.001 +ATOM 269 CA LYS A 140 36.051 -0.951 23.697 0.008 +ATOM 270 CB LYS A 140 36.352 -2.293 25.851 0.004 +ATOM 271 CA PHE A 141 37.672 -0.934 20.252 0.049 +ATOM 272 CB PHE A 141 38.091 -0.254 18.077 0.003 +ATOM 273 CA GLU A 142 36.220 2.516 19.580 0.028 +ATOM 274 CB GLU A 142 34.001 3.025 19.914 0.013 +ATOM 275 CA GLU A 143 36.811 3.454 23.213 0.009 +ATOM 276 CB GLU A 143 36.258 2.874 25.311 0.010 +ATOM 277 CA LEU A 144 40.541 3.328 22.585 0.002 +ATOM 278 CB LEU A 144 41.843 1.956 22.206 0.001 +ATOM 279 CA VAL A 145 40.077 5.048 19.201 0.005 +ATOM 280 CB VAL A 145 39.928 4.649 17.842 0.003 +ATOM 281 CA GLN A 146 38.592 8.200 20.749 0.008 +ATOM 282 CB GLN A 146 36.854 9.230 21.705 0.001 +ATOM 283 CA THR A 147 40.924 8.106 23.764 0.003 +ATOM 284 CB THR A 147 41.641 7.185 24.541 0.009 +ATOM 285 CA ARG A 148 44.084 8.059 21.681 0.011 +ATOM 286 CB ARG A 148 44.455 6.305 19.265 0.021 +ATOM 287 CA ASN A 149 42.591 10.261 18.985 0.009 +ATOM 288 CB ASN A 149 41.958 9.628 17.560 0.002 +ATOM 289 CA GLN A 150 42.320 12.998 21.581 0.004 +ATOM 290 CB GLN A 150 40.566 12.509 22.840 0.003 +ATOM 291 CA GLY A 151 45.995 12.465 22.453 0.003 +ATOM 292 CA ASP A 152 47.074 12.844 18.817 0.002 +ATOM 293 CB ASP A 152 47.176 12.424 17.181 0.005 +ATOM 294 CA HIS A 153 45.293 16.196 18.893 0.005 +ATOM 295 CB HIS A 153 44.041 17.832 19.345 0.004 +ATOM 296 CA LEU A 154 47.102 16.868 22.174 0.003 +ATOM 297 CB LEU A 154 46.909 16.463 24.070 0.007 +ATOM 298 CA LEU A 155 50.387 15.715 20.654 0.002 +ATOM 299 CB LEU A 155 51.676 14.329 20.199 0.002 +ATOM 300 CA HIS A 156 49.802 17.781 17.504 0.002 +ATOM 301 CB HIS A 156 49.432 18.015 15.442 0.001 +ATOM 302 CA SER A 157 48.509 20.796 19.403 0.003 +ATOM 303 CB SER A 157 47.398 20.822 19.639 0.004 +ATOM 304 CA THR A 158 51.292 20.738 21.959 0.015 +ATOM 305 CB THR A 158 51.672 20.950 23.275 0.009 +ATOM 306 CA ARG A 159 54.048 19.849 19.519 0.075 +ATOM 307 CB ARG A 159 55.194 17.123 18.979 0.000 +ATOM 308 CA LYS A 160 53.809 23.156 17.699 0.078 +ATOM 309 CB LYS A 160 51.398 23.886 17.029 0.069 +ATOM 310 CA GLN A 161 52.211 25.020 20.619 0.006 +ATOM 311 CB GLN A 161 50.188 24.868 21.572 0.001 +ATOM 312 CA VAL A 162 55.515 24.898 22.509 0.031 +ATOM 313 CB VAL A 162 56.291 23.737 22.737 0.022 +ATOM 314 CA GLU A 163 57.434 25.793 19.385 0.030 +ATOM 315 CB GLU A 163 57.178 25.666 17.143 0.033 +ATOM 316 CA GLU A 164 55.391 28.935 18.975 0.005 +ATOM 317 CB GLU A 164 53.278 29.519 18.499 0.033 +ATOM 318 CA ALA A 165 56.088 29.790 22.589 0.001 +ATOM 319 CB ALA A 165 55.926 29.387 23.208 0.003 +ATOM 320 CA GLY A 166 59.813 29.655 21.814 0.001 +ATOM 321 CA ASP A 167 61.671 31.893 24.213 0.001 +ATOM 322 CB ASP A 167 63.072 32.418 23.405 0.000 +ATOM 323 CA LYS A 168 58.388 32.617 25.985 0.001 +ATOM 324 CB LYS A 168 56.538 33.858 24.764 0.004 +ATOM 325 CA LEU A 169 58.439 29.143 27.575 0.000 +ATOM 326 CB LEU A 169 57.801 27.344 27.094 0.001 +ATOM 327 CA PRO A 170 60.499 28.254 30.638 0.005 +ATOM 328 CB PRO A 170 59.510 28.893 31.284 0.008 +ATOM 329 CA ALA A 171 63.329 25.785 30.065 0.004 +ATOM 330 CB ALA A 171 64.057 25.898 30.132 0.024 +ATOM 331 CA ASP A 172 62.280 23.836 33.111 0.002 +ATOM 332 CB ASP A 172 62.894 24.345 34.623 0.002 +ATOM 333 CA ASP A 173 58.775 23.748 31.619 0.001 +ATOM 334 CB ASP A 173 57.932 25.066 32.302 0.003 +ATOM 335 CA LYS A 174 60.029 22.956 28.132 0.001 +ATOM 336 CB LYS A 174 61.112 23.300 25.881 0.001 +ATOM 337 CA THR A 175 62.030 19.998 29.371 0.000 +ATOM 338 CB THR A 175 63.225 20.003 30.063 0.000 +ATOM 339 CA ALA A 176 59.122 18.354 31.158 0.005 +ATOM 340 CB ALA A 176 58.835 18.608 31.798 0.005 +ATOM 341 CA ILE A 177 56.771 18.835 28.184 0.003 +ATOM 342 CB ILE A 177 56.205 20.327 28.958 0.007 +ATOM 343 CA GLU A 178 59.317 17.472 25.706 0.001 +ATOM 344 CB GLU A 178 60.321 18.931 24.329 0.008 +ATOM 345 CA SER A 179 59.656 14.360 27.817 0.004 +ATOM 346 CB SER A 179 60.434 14.380 28.701 0.006 +ATOM 347 CA ALA A 180 55.900 14.145 28.145 0.001 +ATOM 348 CB ALA A 180 55.482 14.586 28.570 0.001 +ATOM 349 CA LEU A 181 55.452 14.596 24.415 0.002 +ATOM 350 CB LEU A 181 55.070 16.338 23.690 0.002 +ATOM 351 CA THR A 182 57.925 11.803 23.709 0.007 +ATOM 352 CB THR A 182 59.335 11.795 23.747 0.001 +ATOM 353 CA ALA A 183 56.163 9.464 26.101 0.009 +ATOM 354 CB ALA A 183 56.135 9.602 26.837 0.006 +ATOM 355 CA LEU A 184 52.830 10.348 24.529 0.001 +ATOM 356 CB LEU A 184 51.206 11.427 24.407 0.004 +ATOM 357 CA GLU A 185 54.224 9.590 21.055 0.003 +ATOM 358 CB GLU A 185 55.466 10.280 19.328 0.002 +ATOM 359 CA THR A 186 55.377 6.238 22.345 0.000 +ATOM 360 CB THR A 186 56.524 5.848 23.034 0.002 +ATOM 361 CA ALA A 187 52.057 5.778 24.109 0.000 +ATOM 362 CB ALA A 187 51.798 6.160 24.685 0.007 +ATOM 363 CA LEU A 188 50.254 6.523 20.844 0.001 +ATOM 364 CB LEU A 188 49.560 8.315 20.591 0.002 +ATOM 365 CA LYS A 189 52.129 3.731 19.073 0.001 +ATOM 366 CB LYS A 189 54.259 4.618 18.019 0.000 +ATOM 367 CA GLY A 190 50.481 0.974 21.152 0.000 +ATOM 368 CA GLU A 191 47.134 -0.427 22.304 0.004 +ATOM 369 CB GLU A 191 46.614 -1.329 20.309 0.004 +ATOM 370 CA ASP A 192 46.825 0.443 26.002 0.004 +ATOM 371 CB ASP A 192 47.559 0.229 27.555 0.001 +ATOM 372 CA LYS A 193 44.229 3.197 26.523 0.004 +ATOM 373 CB LYS A 193 41.809 3.548 27.093 0.001 +ATOM 374 CA ALA A 194 45.253 3.587 30.148 0.003 +ATOM 375 CB ALA A 194 45.218 3.049 30.655 0.001 +ATOM 376 CA ALA A 195 48.841 4.179 29.080 0.005 +ATOM 377 CB ALA A 195 49.282 3.676 28.726 0.003 +ATOM 378 CA ILE A 196 47.699 6.795 26.586 0.001 +ATOM 379 CB ILE A 196 47.181 6.085 25.026 0.004 +ATOM 380 CA GLU A 197 45.422 8.280 29.208 0.007 +ATOM 381 CB GLU A 197 43.436 7.343 29.571 0.004 +ATOM 382 CA ALA A 198 48.155 7.953 31.796 0.003 +ATOM 383 CB ALA A 198 48.540 7.342 31.920 0.011 +ATOM 384 CA LYS A 199 50.623 9.824 29.677 0.009 +ATOM 385 CB LYS A 199 52.452 8.370 28.606 0.000 +ATOM 386 CA MET A 200 47.982 12.340 28.493 0.001 +ATOM 387 CB MET A 200 46.382 11.875 27.135 0.000 +ATOM 388 CA GLN A 201 47.517 13.426 32.120 0.001 +ATOM 389 CB GLN A 201 46.972 12.233 33.933 0.001 +ATOM 390 CA GLU A 202 51.296 13.595 32.455 0.001 +ATOM 391 CB GLU A 202 53.420 12.845 32.197 0.002 +ATOM 392 CA LEU A 203 51.207 16.083 29.606 0.002 +ATOM 393 CB LEU A 203 51.171 15.891 27.679 0.004 +ATOM 394 CA ALA A 204 48.343 17.814 31.318 0.003 +ATOM 395 CB ALA A 204 47.668 17.524 31.478 0.008 +ATOM 396 CA GLN A 205 50.290 17.685 34.582 0.003 +ATOM 397 CB GLN A 205 49.649 15.992 35.896 0.001 +ATOM 398 CA VAL A 206 53.082 19.801 33.134 0.004 +ATOM 399 CB VAL A 206 53.876 18.670 32.767 0.003 +ATOM 400 CA SER A 207 51.755 22.087 30.419 0.004 +ATOM 401 CB SER A 207 51.580 21.330 29.585 0.005 +ATOM 402 CA GLN A 208 50.214 24.648 32.802 0.000 +ATOM 403 CB GLN A 208 49.375 24.952 34.851 0.003 +ATOM 404 CA LYS A 209 52.572 27.475 31.810 0.001 +ATOM 405 CB LYS A 209 53.981 29.601 31.892 0.003 +ATOM 406 CA LEU A 210 52.416 26.620 28.147 0.004 +ATOM 407 CB LEU A 210 52.412 25.841 26.390 0.009 +ATOM 408 CA MET A 211 48.617 26.777 28.293 0.008 +ATOM 409 CB MET A 211 48.039 24.752 27.815 0.001 +ATOM 410 CA GLU A 212 48.906 30.201 29.876 0.001 +ATOM 411 CB GLU A 212 50.234 31.525 31.105 0.004 +ATOM 412 CA ILE A 213 51.238 31.177 27.036 0.004 +ATOM 413 CB ILE A 213 52.969 31.225 27.402 0.003 +ATOM 414 CA ALA A 214 49.137 29.350 24.442 0.002 +ATOM 415 CB ALA A 214 49.040 28.606 24.444 0.009 +ATOM 416 CA GLN A 215 45.928 31.033 25.624 0.004 +ATOM 417 CB GLN A 215 44.592 32.075 27.054 0.001 +TER +ATOM 418 CA ASN B 1 35.933 16.963 12.657 0.002 +ATOM 419 CB ASN B 1 35.888 18.499 13.349 0.001 +ATOM 420 CA ARG B 2 36.790 13.359 11.778 0.001 +ATOM 421 CB ARG B 2 35.850 11.049 13.489 0.003 +ATOM 422 CA LEU B 3 40.119 12.824 10.035 0.011 +ATOM 423 CB LEU B 3 41.214 14.089 11.080 0.014 +ATOM 424 CA LEU B 4 40.420 9.878 7.649 0.014 +ATOM 425 CB LEU B 4 38.693 9.428 8.492 0.005 +ATOM 426 CA LEU B 5 43.915 8.921 6.430 0.001 +ATOM 427 CB LEU B 5 44.762 7.693 7.668 0.003 +ATOM 428 CA THR B 6 46.290 8.583 3.483 0.003 +ATOM 429 CB THR B 6 47.228 9.473 2.993 0.020 +ATOM 430 CA GLY B 7 47.272 5.409 1.611 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.70 ENERGY -3.95124E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.005 +ATOM 2 CB VAL A 1 2.661 0.751 -0.225 0.000 +ATOM 3 CA LEU A 2 3.744 -3.793 0.000 0.008 +ATOM 4 CB LEU A 2 3.034 -5.325 -0.939 0.009 +ATOM 5 CA LEU A 3 7.519 -3.840 0.465 0.007 +ATOM 6 CB LEU A 3 8.147 -4.678 -1.290 0.037 +ATOM 7 CA LEU A 4 10.180 -1.088 0.316 0.002 +ATOM 8 CB LEU A 4 9.874 0.031 1.863 0.003 +ATOM 9 CA ASP A 5 13.644 -1.445 -1.262 0.002 +ATOM 10 CB ASP A 5 13.458 -0.936 -2.880 0.002 +ATOM 11 CA VAL A 6 16.042 -1.001 1.643 0.003 +ATOM 12 CB VAL A 6 15.243 -1.441 2.737 0.002 +ATOM 13 CA THR A 7 19.812 -1.037 2.326 0.009 +ATOM 14 CB THR A 7 20.505 0.081 2.786 0.002 +ATOM 15 CA PRO A 8 20.337 -4.070 4.588 0.001 +ATOM 16 CB PRO A 8 20.823 -4.647 3.482 0.006 +ATOM 17 CA LEU A 9 23.697 -3.069 6.042 0.000 +ATOM 18 CB LEU A 9 24.741 -4.685 6.322 0.003 +ATOM 19 CA SER A 10 25.378 0.227 6.889 0.007 +ATOM 20 CB SER A 10 25.367 0.400 8.031 0.003 +ATOM 21 CA LEU A 11 27.316 2.040 4.152 0.004 +ATOM 22 CB LEU A 11 26.394 1.507 2.516 0.002 +ATOM 23 CA GLY A 12 30.767 3.259 5.220 0.005 +ATOM 24 CA ILE A 13 34.090 5.099 5.391 0.004 +ATOM 25 CB ILE A 13 33.469 6.469 6.328 0.004 +ATOM 26 CA GLU A 14 37.406 4.526 7.197 0.016 +ATOM 27 CB GLU A 14 39.121 3.121 7.364 0.006 +ATOM 28 CA THR A 15 38.979 6.041 10.357 0.007 +ATOM 29 CB THR A 15 38.678 6.303 11.748 0.010 +ATOM 30 CA MET A 16 42.377 7.292 11.560 0.001 +ATOM 31 CB MET A 16 42.848 9.221 12.391 0.004 +ATOM 32 CA GLY A 17 42.994 4.213 13.680 0.007 +ATOM 33 CA GLY A 18 40.485 1.826 12.091 0.003 +ATOM 34 CA VAL A 19 36.824 2.738 12.571 0.001 +ATOM 35 CB VAL A 19 36.278 3.516 13.650 0.005 +ATOM 36 CA MET A 20 34.156 2.744 9.846 0.007 +ATOM 37 CB MET A 20 32.330 1.848 9.217 0.004 +ATOM 38 CA THR A 21 31.980 5.869 10.475 0.006 +ATOM 39 CB THR A 21 30.904 6.519 11.218 0.010 +ATOM 40 CA THR A 22 28.760 5.248 8.603 0.001 +ATOM 41 CB THR A 22 27.660 4.673 9.236 0.003 +ATOM 42 CA LEU A 23 27.218 7.623 6.059 0.003 +ATOM 43 CB LEU A 23 28.736 8.598 5.277 0.004 +ATOM 44 CA ILE A 24 24.360 5.223 5.266 0.002 +ATOM 45 CB ILE A 24 23.816 5.501 3.594 0.005 +ATOM 46 CA ALA A 25 22.432 3.565 8.114 0.005 +ATOM 47 CB ALA A 25 22.130 4.056 8.594 0.008 +ATOM 48 CA LYS A 26 20.744 0.165 8.632 0.001 +ATOM 49 CB LYS A 26 20.707 -1.895 10.118 0.004 +ATOM 50 CA ASN A 27 17.454 -0.525 6.889 0.005 +ATOM 51 CB ASN A 27 17.172 -1.760 7.986 0.003 +ATOM 52 CA THR A 28 17.490 2.872 5.137 0.002 +ATOM 53 CB THR A 28 18.448 3.838 5.373 0.003 +ATOM 54 CA THR A 29 15.193 3.303 2.153 0.005 +ATOM 55 CB THR A 29 13.848 3.583 2.434 0.003 +ATOM 56 CA ILE A 30 16.729 3.692 -1.287 0.001 +ATOM 57 CB ILE A 30 17.752 2.351 -1.823 0.004 +ATOM 58 CA PRO A 31 16.694 7.009 -3.187 0.001 +ATOM 59 CB PRO A 31 15.732 6.720 -4.043 0.005 +ATOM 60 CA THR A 32 19.249 8.327 -0.683 0.001 +ATOM 61 CB THR A 32 19.383 7.575 0.471 0.004 +ATOM 62 CA LYS A 33 21.829 11.140 -0.694 0.002 +ATOM 63 CB LYS A 33 22.699 12.810 -2.405 0.001 +ATOM 64 CA HIS A 34 23.833 11.352 2.532 0.002 +ATOM 65 CB HIS A 34 22.388 10.297 3.667 0.005 +ATOM 66 CA SER A 35 26.756 13.639 3.377 0.006 +ATOM 67 CB SER A 35 26.685 14.347 2.464 0.012 +ATOM 68 CA GLN A 36 29.717 14.122 5.723 0.002 +ATOM 69 CB GLN A 36 30.034 13.165 7.697 0.002 +ATOM 70 CA VAL A 37 32.588 16.570 6.425 0.003 +ATOM 71 CB VAL A 37 32.913 17.959 6.209 0.027 +ATOM 72 CA PHE A 38 35.872 14.754 7.255 0.006 +ATOM 73 CB PHE A 38 34.806 12.940 6.384 0.001 +ATOM 74 CA SER A 39 39.448 16.071 7.058 0.004 +ATOM 75 CB SER A 39 39.808 17.173 7.065 0.002 +ATOM 76 CA THR A 40 43.071 15.117 6.317 0.006 +ATOM 77 CB THR A 40 43.982 15.977 5.773 0.003 +ATOM 78 CA ALA A 41 44.954 13.837 9.366 0.037 +ATOM 79 CB ALA A 41 44.869 13.099 9.370 0.003 +ATOM 80 CA GLU A 42 48.376 15.463 8.948 0.029 +ATOM 81 CB GLU A 42 49.745 13.850 7.990 0.036 +ATOM 82 CA ASP A 43 50.499 18.463 8.073 0.007 +ATOM 83 CB ASP A 43 50.574 19.080 9.633 0.002 +ATOM 84 CA ASN A 44 50.753 18.460 4.280 0.005 +ATOM 85 CB ASN A 44 52.101 19.187 3.511 0.002 +ATOM 86 CA GLN A 45 48.588 15.385 3.700 0.004 +ATOM 87 CB GLN A 45 47.469 13.640 4.525 0.007 +ATOM 88 CA SER A 46 49.088 15.721 -0.053 0.006 +ATOM 89 CB SER A 46 49.612 15.668 -1.095 0.000 +ATOM 90 CA ALA A 47 46.269 13.413 -1.167 0.001 +ATOM 91 CB ALA A 47 46.408 13.493 -1.897 0.011 +ATOM 92 CA VAL A 48 45.351 9.700 -1.208 0.005 +ATOM 93 CB VAL A 48 44.699 10.227 -0.065 0.003 +ATOM 94 CA SER A 49 42.635 7.668 0.529 0.004 +ATOM 95 CB SER A 49 43.202 6.780 0.994 0.006 +ATOM 96 CA ILE A 50 39.144 6.175 0.546 0.009 +ATOM 97 CB ILE A 50 38.014 7.478 0.042 0.003 +ATOM 98 CA HIS A 51 38.070 2.608 1.412 0.015 +ATOM 99 CB HIS A 51 38.583 0.977 2.623 0.006 +ATOM 100 CA VAL A 52 34.334 1.838 1.239 0.002 +ATOM 101 CB VAL A 52 33.291 2.423 0.418 0.006 +ATOM 102 CA LEU A 53 32.760 -0.593 3.725 0.004 +ATOM 103 CB LEU A 53 34.188 -1.115 4.896 0.005 +ATOM 104 CA GLN A 54 29.361 -2.285 3.828 0.001 +ATOM 105 CB GLN A 54 27.919 -3.781 2.977 0.008 +ATOM 106 CA GLY A 55 28.482 -2.632 7.543 0.002 +ATOM 107 CA GLU A 56 27.827 -3.236 11.264 0.003 +ATOM 108 CB GLU A 56 25.607 -2.892 11.118 0.002 +ATOM 109 CA ARG A 57 31.333 -3.432 12.721 0.004 +ATOM 110 CB ARG A 57 32.206 -6.028 13.958 0.005 +ATOM 111 CA LYS A 58 33.134 -0.426 14.181 0.002 +ATOM 112 CB LYS A 58 31.248 -0.234 15.901 0.004 +ATOM 113 CA ARG A 59 36.524 -2.033 13.426 0.004 +ATOM 114 CB ARG A 59 38.646 -3.551 14.949 0.004 +ATOM 115 CA ALA A 60 36.723 -1.244 9.724 0.003 +ATOM 116 CB ALA A 60 37.119 -0.709 9.424 0.002 +ATOM 117 CA ALA A 61 38.594 -4.448 9.017 0.002 +ATOM 118 CB ALA A 61 39.237 -4.309 9.372 0.003 +ATOM 119 CA ASP A 62 35.643 -6.425 10.302 0.003 +ATOM 120 CB ASP A 62 36.089 -6.535 11.944 0.000 +ATOM 121 CA ASN A 63 33.362 -4.900 7.671 0.007 +ATOM 122 CB ASN A 63 32.720 -3.587 8.526 0.000 +ATOM 123 CA LYS A 64 33.307 -5.868 3.992 0.003 +ATOM 124 CB LYS A 64 32.421 -6.977 1.873 0.002 +ATOM 125 CA SER A 65 35.418 -3.475 1.884 0.001 +ATOM 126 CB SER A 65 36.519 -3.585 1.571 0.001 +ATOM 127 CA LEU A 66 33.418 -2.633 -1.228 0.001 +ATOM 128 CB LEU A 66 31.572 -2.601 -0.611 0.002 +ATOM 129 CA GLY A 67 36.286 -0.754 -2.910 0.002 +ATOM 130 CA GLN A 68 39.085 1.809 -2.776 0.002 +ATOM 131 CB GLN A 68 40.839 1.852 -1.433 0.002 +ATOM 132 CA PHE A 69 39.387 5.514 -3.662 0.005 +ATOM 133 CB PHE A 69 37.760 6.917 -4.440 0.001 +ATOM 134 CA ASN A 70 41.929 8.294 -4.150 0.001 +ATOM 135 CB ASN A 70 43.331 7.459 -3.758 0.006 +ATOM 136 CA LEU A 71 41.416 12.026 -4.716 0.008 +ATOM 137 CB LEU A 71 40.498 13.634 -4.131 0.004 +ATOM 138 CA ASP A 72 44.708 13.902 -4.943 0.001 +ATOM 139 CB ASP A 72 45.500 13.382 -6.329 0.002 +ATOM 140 CA GLY A 73 46.067 17.419 -5.168 0.008 +ATOM 141 CA ILE A 74 45.387 19.066 -1.759 0.004 +ATOM 142 CB ILE A 74 46.258 18.629 -0.242 0.001 +ATOM 143 CA ASN A 75 47.031 22.442 -1.340 0.003 +ATOM 144 CB ASN A 75 46.300 23.058 -2.726 0.002 +ATOM 145 CA PRO A 76 49.340 22.344 1.691 0.007 +ATOM 146 CB PRO A 76 50.098 22.925 0.746 0.002 +ATOM 147 CA ALA A 77 47.334 22.956 4.881 0.000 +ATOM 148 CB ALA A 77 46.614 22.903 4.737 0.012 +ATOM 149 CA PRO A 78 47.572 22.191 8.572 0.008 +ATOM 150 CB PRO A 78 47.286 23.515 8.643 0.008 +ATOM 151 CA ARG A 79 45.847 19.143 10.047 0.003 +ATOM 152 CB ARG A 79 45.839 17.258 12.375 0.003 +ATOM 153 CA GLY A 80 42.057 19.129 10.151 0.012 +ATOM 154 CA MET A 81 41.564 22.142 7.854 0.012 +ATOM 155 CB MET A 81 42.510 23.933 8.520 0.003 +ATOM 156 CA PRO A 82 40.852 20.649 4.434 0.016 +ATOM 157 CB PRO A 82 42.169 20.505 4.380 0.004 +ATOM 158 CA GLN A 83 37.112 19.879 4.281 0.007 +ATOM 159 CB GLN A 83 36.385 21.990 4.003 0.004 +ATOM 160 CA ILE A 84 36.595 17.653 1.267 0.021 +ATOM 161 CB ILE A 84 37.929 16.498 1.003 0.002 +ATOM 162 CA GLU A 85 32.920 16.859 0.627 0.007 +ATOM 163 CB GLU A 85 30.901 17.702 0.146 0.002 +ATOM 164 CA VAL A 86 31.191 13.473 0.633 0.006 +ATOM 165 CB VAL A 86 31.752 12.271 0.205 0.011 +ATOM 166 CA THR A 87 27.954 11.991 -0.747 0.007 +ATOM 167 CB THR A 87 27.293 12.938 -1.589 0.003 +ATOM 168 CA PHE A 88 27.070 8.285 -0.475 0.012 +ATOM 169 CB PHE A 88 28.567 6.973 0.587 0.001 +ATOM 170 CA ASP A 89 24.321 8.340 -3.085 0.007 +ATOM 171 CB ASP A 89 23.724 9.296 -4.385 0.007 +ATOM 172 CA ILE A 90 22.182 5.296 -3.883 0.001 +ATOM 173 CB ILE A 90 22.289 4.041 -2.601 0.000 +ATOM 174 CA ASP A 91 19.918 5.662 -6.905 0.001 +ATOM 175 CB ASP A 91 20.691 5.091 -8.294 0.001 +ATOM 176 CA ALA A 92 16.646 3.902 -7.727 0.000 +ATOM 177 CB ALA A 92 16.121 4.168 -8.174 0.001 +ATOM 178 CA ASP A 93 18.404 1.098 -9.610 0.004 +ATOM 179 CB ASP A 93 18.551 1.620 -11.209 0.001 +ATOM 180 CA GLY A 94 20.309 0.134 -6.464 0.003 +ATOM 181 CA ILE A 95 23.478 2.024 -7.520 0.003 +ATOM 182 CB ILE A 95 23.817 1.742 -9.270 0.000 +ATOM 183 CA LEU A 96 26.054 3.239 -5.000 0.004 +ATOM 184 CB LEU A 96 26.994 3.225 -3.299 0.005 +ATOM 185 CA HIS A 97 27.818 6.379 -6.196 0.003 +ATOM 186 CB HIS A 97 26.698 6.595 -7.959 0.002 +ATOM 187 CA VAL A 98 30.702 7.817 -4.137 0.009 +ATOM 188 CB VAL A 98 31.509 7.271 -3.091 0.005 +ATOM 189 CA SER A 99 32.228 11.262 -4.611 0.004 +ATOM 190 CB SER A 99 31.667 12.014 -5.249 0.013 +ATOM 191 CA ALA A 100 35.058 13.644 -3.706 0.002 +ATOM 192 CB ALA A 100 35.626 13.788 -4.136 0.001 +ATOM 193 CA LYS A 101 35.442 17.421 -3.223 0.000 +ATOM 194 CB LYS A 101 33.394 18.369 -4.402 0.004 +ATOM 195 CA ASP A 102 36.152 21.124 -3.734 0.006 +ATOM 196 CB ASP A 102 36.917 22.622 -4.088 0.002 +ATOM 197 CA LYS A 103 35.767 23.577 -0.866 0.014 +ATOM 198 CB LYS A 103 33.956 22.183 0.308 0.005 +ATOM 199 CA ASN A 104 39.307 24.577 -1.909 0.005 +ATOM 200 CB ASN A 104 40.936 24.834 -1.877 0.003 +ATOM 201 CA SER A 105 40.530 23.087 -5.195 0.005 +ATOM 202 CB SER A 105 41.346 22.489 -5.799 0.003 +ATOM 203 CA GLY A 106 37.867 21.859 -7.610 0.002 +ATOM 204 CA LYS A 107 38.833 18.184 -7.528 0.002 +ATOM 205 CB LYS A 107 41.295 18.439 -8.139 0.004 +ATOM 206 CA GLU A 108 36.215 15.483 -8.110 0.003 +ATOM 207 CB GLU A 108 34.053 14.982 -7.781 0.000 +ATOM 208 CA GLN A 109 36.851 11.763 -7.635 0.001 +ATOM 209 CB GLN A 109 38.855 11.202 -8.530 0.015 +ATOM 210 CA LYS A 110 34.172 9.160 -8.432 0.007 +ATOM 211 CB LYS A 110 31.889 10.062 -9.027 0.002 +ATOM 212 CA ILE A 111 33.581 5.519 -7.457 0.001 +ATOM 213 CB ILE A 111 34.105 4.522 -6.072 0.001 +ATOM 214 CA THR A 112 30.475 3.676 -8.658 0.002 +ATOM 215 CB THR A 112 29.719 4.167 -9.733 0.004 +ATOM 216 CA ILE A 113 29.333 0.293 -7.248 0.007 +ATOM 217 CB ILE A 113 30.125 0.367 -5.654 0.002 +ATOM 218 CA LYS A 114 26.793 -2.188 -8.676 0.004 +ATOM 219 CB LYS A 114 28.011 -3.904 -10.113 0.001 +ATOM 220 CA ALA A 115 23.751 -3.054 -6.587 0.007 +ATOM 221 CB ALA A 115 23.184 -2.751 -6.956 0.004 +ATOM 222 CA SER A 116 24.748 -6.721 -6.571 0.004 +ATOM 223 CB SER A 116 25.150 -7.099 -7.583 0.003 +ATOM 224 CA SER A 117 28.104 -5.868 -4.950 0.001 +ATOM 225 CB SER A 117 28.817 -5.200 -5.591 0.001 +ATOM 226 CA GLY A 118 28.356 -6.222 -1.161 0.011 +ATOM 227 CA LEU A 119 27.611 -9.170 1.144 0.006 +ATOM 228 CB LEU A 119 28.344 -8.908 2.928 0.004 +ATOM 229 CA ASN A 120 25.145 -11.879 0.195 0.036 +ATOM 230 CB ASN A 120 25.511 -13.485 0.355 0.002 +ATOM 231 CA GLU A 121 22.120 -12.040 2.488 0.047 +ATOM 232 CB GLU A 121 20.235 -13.027 1.450 0.033 +ATOM 233 CA ASP A 122 23.607 -14.931 4.499 0.010 +ATOM 234 CB ASP A 122 23.025 -16.433 3.991 0.007 +ATOM 235 CA GLU A 123 26.751 -12.893 4.993 0.015 +ATOM 236 CB GLU A 123 27.947 -13.199 3.125 0.008 +ATOM 237 CA ILE A 124 24.539 -9.854 5.608 0.038 +ATOM 238 CB ILE A 124 23.181 -9.449 4.548 0.008 +ATOM 239 CA GLN A 125 22.880 -11.753 8.438 0.014 +ATOM 240 CB GLN A 125 21.576 -13.650 8.179 0.004 +ATOM 241 CA LYS A 126 26.327 -12.886 9.576 0.018 +ATOM 242 CB LYS A 126 28.650 -13.913 9.512 0.006 +ATOM 243 CA MET A 127 27.130 -9.159 9.671 0.013 +ATOM 244 CB MET A 127 29.330 -9.470 9.582 0.010 +ATOM 245 CA VAL A 128 24.397 -8.658 12.271 0.005 +ATOM 246 CB VAL A 128 23.001 -8.521 12.026 0.005 +ATOM 247 CA ARG A 129 25.107 -12.022 13.889 0.005 +ATOM 248 CB ARG A 129 24.292 -14.543 12.425 0.000 +ATOM 249 CA ASP A 130 28.703 -11.122 14.673 0.033 +ATOM 250 CB ASP A 130 29.673 -12.158 13.743 0.003 +ATOM 251 CA ALA A 131 28.084 -7.415 15.169 0.031 +ATOM 252 CB ALA A 131 27.680 -7.004 14.720 0.022 +ATOM 253 CA GLU A 132 26.029 -8.050 18.275 0.039 +ATOM 254 CB GLU A 132 23.911 -9.004 18.031 0.044 +ATOM 255 CA ALA A 133 28.404 -10.787 19.385 0.006 +ATOM 256 CB ALA A 133 28.599 -11.421 19.055 0.005 +ATOM 257 CA ASN A 134 31.217 -8.269 19.562 0.028 +ATOM 258 CB ASN A 134 31.928 -9.296 18.521 0.001 +ATOM 259 CA ALA A 135 28.962 -5.328 20.499 0.016 +ATOM 260 CB ALA A 135 28.244 -5.378 20.724 0.013 +ATOM 261 CA GLU A 136 30.947 -4.584 23.629 0.030 +ATOM 262 CB GLU A 136 31.333 -6.295 25.183 0.016 +ATOM 263 CA ALA A 137 34.187 -5.390 21.817 0.007 +ATOM 264 CB ALA A 137 34.390 -6.067 21.500 0.015 +ATOM 265 CA ASP A 138 33.344 -2.659 19.366 0.008 +ATOM 266 CB ASP A 138 32.738 -3.555 18.029 0.005 +ATOM 267 CA ARG A 139 32.539 -0.472 22.337 0.008 +ATOM 268 CB ARG A 139 30.602 0.629 24.372 0.001 +ATOM 269 CA LYS A 140 36.054 -0.955 23.694 0.006 +ATOM 270 CB LYS A 140 36.364 -2.306 25.844 0.004 +ATOM 271 CA PHE A 141 37.685 -0.962 20.247 0.035 +ATOM 272 CB PHE A 141 38.096 -0.263 18.075 0.002 +ATOM 273 CA GLU A 142 36.261 2.526 19.577 0.020 +ATOM 274 CB GLU A 142 33.999 3.024 19.911 0.008 +ATOM 275 CA GLU A 143 36.811 3.441 23.215 0.008 +ATOM 276 CB GLU A 143 36.258 2.860 25.303 0.009 +ATOM 277 CA LEU A 144 40.536 3.322 22.582 0.002 +ATOM 278 CB LEU A 144 41.849 1.946 22.201 0.001 +ATOM 279 CA VAL A 145 40.089 5.043 19.199 0.005 +ATOM 280 CB VAL A 145 39.938 4.647 17.839 0.003 +ATOM 281 CA GLN A 146 38.603 8.193 20.764 0.008 +ATOM 282 CB GLN A 146 36.863 9.222 21.708 0.001 +ATOM 283 CA THR A 147 40.918 8.083 23.762 0.003 +ATOM 284 CB THR A 147 41.640 7.171 24.538 0.009 +ATOM 285 CA ARG A 148 44.093 8.064 21.692 0.010 +ATOM 286 CB ARG A 148 44.463 6.290 19.255 0.020 +ATOM 287 CA ASN A 149 42.590 10.258 18.993 0.007 +ATOM 288 CB ASN A 149 41.963 9.621 17.567 0.002 +ATOM 289 CA GLN A 150 42.334 12.991 21.600 0.002 +ATOM 290 CB GLN A 150 40.577 12.501 22.850 0.003 +ATOM 291 CA GLY A 151 45.990 12.457 22.456 0.003 +ATOM 292 CA ASP A 152 47.081 12.834 18.828 0.002 +ATOM 293 CB ASP A 152 47.181 12.423 17.192 0.005 +ATOM 294 CA HIS A 153 45.305 16.200 18.899 0.004 +ATOM 295 CB HIS A 153 44.046 17.826 19.350 0.003 +ATOM 296 CA LEU A 154 47.106 16.862 22.182 0.004 +ATOM 297 CB LEU A 154 46.921 16.448 24.074 0.008 +ATOM 298 CA LEU A 155 50.388 15.714 20.668 0.002 +ATOM 299 CB LEU A 155 51.678 14.324 20.208 0.003 +ATOM 300 CA HIS A 156 49.809 17.777 17.513 0.001 +ATOM 301 CB HIS A 156 49.437 18.009 15.455 0.002 +ATOM 302 CA SER A 157 48.517 20.783 19.411 0.002 +ATOM 303 CB SER A 157 47.400 20.814 19.647 0.005 +ATOM 304 CA THR A 158 51.300 20.728 21.970 0.013 +ATOM 305 CB THR A 158 51.684 20.941 23.296 0.009 +ATOM 306 CA ARG A 159 54.056 19.821 19.528 0.049 +ATOM 307 CB ARG A 159 55.200 17.118 18.988 0.000 +ATOM 308 CA LYS A 160 53.855 23.153 17.735 0.058 +ATOM 309 CB LYS A 160 51.383 23.894 17.041 0.057 +ATOM 310 CA GLN A 161 52.228 25.012 20.628 0.005 +ATOM 311 CB GLN A 161 50.198 24.858 21.586 0.002 +ATOM 312 CA VAL A 162 55.501 24.880 22.536 0.028 +ATOM 313 CB VAL A 162 56.289 23.724 22.763 0.023 +ATOM 314 CA GLU A 163 57.461 25.780 19.421 0.025 +ATOM 315 CB GLU A 163 57.185 25.653 17.143 0.031 +ATOM 316 CA GLU A 164 55.407 28.925 18.982 0.004 +ATOM 317 CB GLU A 164 53.270 29.519 18.509 0.033 +ATOM 318 CA ALA A 165 56.097 29.783 22.615 0.001 +ATOM 319 CB ALA A 165 55.931 29.372 23.227 0.003 +ATOM 320 CA GLY A 166 59.822 29.641 21.829 0.002 +ATOM 321 CA ASP A 167 61.673 31.884 24.233 0.001 +ATOM 322 CB ASP A 167 63.079 32.411 23.426 0.000 +ATOM 323 CA LYS A 168 58.395 32.606 26.010 0.000 +ATOM 324 CB LYS A 168 56.550 33.844 24.788 0.004 +ATOM 325 CA LEU A 169 58.444 29.135 27.592 0.000 +ATOM 326 CB LEU A 169 57.806 27.333 27.109 0.002 +ATOM 327 CA PRO A 170 60.509 28.234 30.661 0.005 +ATOM 328 CB PRO A 170 59.517 28.872 31.310 0.009 +ATOM 329 CA ALA A 171 63.338 25.762 30.073 0.006 +ATOM 330 CB ALA A 171 64.063 25.873 30.138 0.021 +ATOM 331 CA ASP A 172 62.279 23.827 33.122 0.001 +ATOM 332 CB ASP A 172 62.899 24.324 34.634 0.002 +ATOM 333 CA ASP A 173 58.787 23.731 31.638 0.001 +ATOM 334 CB ASP A 173 57.943 25.052 32.319 0.003 +ATOM 335 CA LYS A 174 60.033 22.942 28.147 0.001 +ATOM 336 CB LYS A 174 61.118 23.287 25.898 0.001 +ATOM 337 CA THR A 175 62.036 19.989 29.383 0.001 +ATOM 338 CB THR A 175 63.233 19.988 30.075 0.000 +ATOM 339 CA ALA A 176 59.129 18.329 31.166 0.005 +ATOM 340 CB ALA A 176 58.840 18.594 31.815 0.003 +ATOM 341 CA ILE A 177 56.775 18.818 28.193 0.001 +ATOM 342 CB ILE A 177 56.211 20.322 28.969 0.006 +ATOM 343 CA GLU A 178 59.320 17.459 25.715 0.001 +ATOM 344 CB GLU A 178 60.324 18.920 24.348 0.007 +ATOM 345 CA SER A 179 59.664 14.354 27.823 0.003 +ATOM 346 CB SER A 179 60.438 14.368 28.701 0.008 +ATOM 347 CA ALA A 180 55.904 14.135 28.158 0.002 +ATOM 348 CB ALA A 180 55.489 14.576 28.579 0.002 +ATOM 349 CA LEU A 181 55.454 14.582 24.418 0.002 +ATOM 350 CB LEU A 181 55.080 16.331 23.699 0.002 +ATOM 351 CA THR A 182 57.930 11.798 23.711 0.008 +ATOM 352 CB THR A 182 59.341 11.788 23.750 0.001 +ATOM 353 CA ALA A 183 56.176 9.462 26.097 0.009 +ATOM 354 CB ALA A 183 56.144 9.590 26.833 0.006 +ATOM 355 CA LEU A 184 52.837 10.340 24.526 0.001 +ATOM 356 CB LEU A 184 51.210 11.414 24.406 0.005 +ATOM 357 CA GLU A 185 54.235 9.585 21.066 0.004 +ATOM 358 CB GLU A 185 55.475 10.277 19.333 0.002 +ATOM 359 CA THR A 186 55.387 6.234 22.344 0.000 +ATOM 360 CB THR A 186 56.534 5.840 23.033 0.002 +ATOM 361 CA ALA A 187 52.059 5.766 24.109 0.000 +ATOM 362 CB ALA A 187 51.803 6.159 24.686 0.009 +ATOM 363 CA LEU A 188 50.266 6.518 20.849 0.002 +ATOM 364 CB LEU A 188 49.566 8.304 20.592 0.002 +ATOM 365 CA LYS A 189 52.134 3.718 19.074 0.001 +ATOM 366 CB LYS A 189 54.267 4.613 18.018 0.000 +ATOM 367 CA GLY A 190 50.484 0.974 21.144 0.000 +ATOM 368 CA GLU A 191 47.144 -0.439 22.306 0.005 +ATOM 369 CB GLU A 191 46.624 -1.341 20.302 0.004 +ATOM 370 CA ASP A 192 46.833 0.440 26.003 0.003 +ATOM 371 CB ASP A 192 47.563 0.218 27.550 0.001 +ATOM 372 CA LYS A 193 44.230 3.185 26.523 0.002 +ATOM 373 CB LYS A 193 41.818 3.538 27.094 0.001 +ATOM 374 CA ALA A 194 45.255 3.571 30.141 0.002 +ATOM 375 CB ALA A 194 45.222 3.034 30.652 0.001 +ATOM 376 CA ALA A 195 48.853 4.173 29.078 0.004 +ATOM 377 CB ALA A 195 49.289 3.668 28.722 0.004 +ATOM 378 CA ILE A 196 47.709 6.785 26.591 0.001 +ATOM 379 CB ILE A 196 47.190 6.080 25.030 0.005 +ATOM 380 CA GLU A 197 45.421 8.267 29.207 0.006 +ATOM 381 CB GLU A 197 43.441 7.334 29.575 0.004 +ATOM 382 CA ALA A 198 48.155 7.929 31.799 0.003 +ATOM 383 CB ALA A 198 48.542 7.316 31.927 0.017 +ATOM 384 CA LYS A 199 50.627 9.823 29.680 0.009 +ATOM 385 CB LYS A 199 52.460 8.357 28.607 0.000 +ATOM 386 CA MET A 200 47.990 12.332 28.502 0.001 +ATOM 387 CB MET A 200 46.388 11.862 27.143 0.001 +ATOM 388 CA GLN A 201 47.524 13.408 32.120 0.002 +ATOM 389 CB GLN A 201 46.981 12.215 33.935 0.002 +ATOM 390 CA GLU A 202 51.305 13.577 32.462 0.002 +ATOM 391 CB GLU A 202 53.425 12.830 32.200 0.002 +ATOM 392 CA LEU A 203 51.216 16.067 29.609 0.001 +ATOM 393 CB LEU A 203 51.178 15.877 27.681 0.004 +ATOM 394 CA ALA A 204 48.348 17.797 31.327 0.003 +ATOM 395 CB ALA A 204 47.678 17.509 31.479 0.008 +ATOM 396 CA GLN A 205 50.289 17.663 34.591 0.003 +ATOM 397 CB GLN A 205 49.653 15.975 35.906 0.001 +ATOM 398 CA VAL A 206 53.088 19.783 33.150 0.005 +ATOM 399 CB VAL A 206 53.877 18.654 32.777 0.004 +ATOM 400 CA SER A 207 51.762 22.086 30.431 0.006 +ATOM 401 CB SER A 207 51.581 21.317 29.594 0.005 +ATOM 402 CA GLN A 208 50.216 24.629 32.815 0.000 +ATOM 403 CB GLN A 208 49.384 24.932 34.862 0.003 +ATOM 404 CA LYS A 209 52.585 27.461 31.830 0.001 +ATOM 405 CB LYS A 209 53.991 29.587 31.909 0.002 +ATOM 406 CA LEU A 210 52.417 26.604 28.168 0.002 +ATOM 407 CB LEU A 210 52.420 25.820 26.407 0.009 +ATOM 408 CA MET A 211 48.627 26.776 28.312 0.006 +ATOM 409 CB MET A 211 48.050 24.739 27.831 0.002 +ATOM 410 CA GLU A 212 48.918 30.189 29.897 0.001 +ATOM 411 CB GLU A 212 50.239 31.508 31.120 0.004 +ATOM 412 CA ILE A 213 51.240 31.160 27.061 0.005 +ATOM 413 CB ILE A 213 52.972 31.208 27.424 0.002 +ATOM 414 CA ALA A 214 49.144 29.338 24.467 0.002 +ATOM 415 CB ALA A 214 49.047 28.597 24.472 0.008 +ATOM 416 CA GLN A 215 45.931 31.017 25.642 0.004 +ATOM 417 CB GLN A 215 44.601 32.063 27.075 0.001 +TER +ATOM 418 CA ASN B 1 35.950 16.966 12.666 0.002 +ATOM 419 CB ASN B 1 35.895 18.499 13.358 0.001 +ATOM 420 CA ARG B 2 36.794 13.354 11.791 0.002 +ATOM 421 CB ARG B 2 35.860 11.048 13.497 0.003 +ATOM 422 CA LEU B 3 40.126 12.832 10.041 0.011 +ATOM 423 CB LEU B 3 41.220 14.098 11.095 0.014 +ATOM 424 CA LEU B 4 40.433 9.893 7.645 0.010 +ATOM 425 CB LEU B 4 38.695 9.432 8.491 0.006 +ATOM 426 CA LEU B 5 43.933 8.925 6.432 0.001 +ATOM 427 CB LEU B 5 44.766 7.699 7.667 0.002 +ATOM 428 CA THR B 6 46.292 8.587 3.487 0.003 +ATOM 429 CB THR B 6 47.230 9.469 3.004 0.018 +ATOM 430 CA GLY B 7 47.282 5.414 1.620 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.80 ENERGY -3.69552E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.005 +ATOM 2 CB VAL A 1 2.666 0.763 -0.228 0.001 +ATOM 3 CA LEU A 2 3.750 -3.776 0.000 0.005 +ATOM 4 CB LEU A 2 3.045 -5.309 -0.946 0.008 +ATOM 5 CA LEU A 3 7.534 -3.837 0.459 0.003 +ATOM 6 CB LEU A 3 8.158 -4.674 -1.316 0.023 +ATOM 7 CA LEU A 4 10.184 -1.072 0.318 0.003 +ATOM 8 CB LEU A 4 9.884 0.040 1.858 0.003 +ATOM 9 CA ASP A 5 13.647 -1.436 -1.267 0.002 +ATOM 10 CB ASP A 5 13.466 -0.921 -2.881 0.002 +ATOM 11 CA VAL A 6 16.044 -0.996 1.641 0.002 +ATOM 12 CB VAL A 6 15.251 -1.433 2.729 0.003 +ATOM 13 CA THR A 7 19.826 -1.031 2.309 0.008 +ATOM 14 CB THR A 7 20.508 0.086 2.780 0.003 +ATOM 15 CA PRO A 8 20.339 -4.065 4.574 0.002 +ATOM 16 CB PRO A 8 20.824 -4.640 3.475 0.006 +ATOM 17 CA LEU A 9 23.704 -3.069 6.032 0.000 +ATOM 18 CB LEU A 9 24.752 -4.686 6.309 0.003 +ATOM 19 CA SER A 10 25.382 0.222 6.889 0.007 +ATOM 20 CB SER A 10 25.370 0.395 8.032 0.001 +ATOM 21 CA LEU A 11 27.340 2.038 4.150 0.004 +ATOM 22 CB LEU A 11 26.405 1.512 2.517 0.002 +ATOM 23 CA GLY A 12 30.765 3.256 5.227 0.006 +ATOM 24 CA ILE A 13 34.100 5.105 5.408 0.003 +ATOM 25 CB ILE A 13 33.471 6.469 6.341 0.004 +ATOM 26 CA GLU A 14 37.420 4.511 7.193 0.009 +ATOM 27 CB GLU A 14 39.121 3.114 7.363 0.005 +ATOM 28 CA THR A 15 38.980 6.039 10.352 0.006 +ATOM 29 CB THR A 15 38.684 6.291 11.765 0.005 +ATOM 30 CA MET A 16 42.393 7.288 11.583 0.001 +ATOM 31 CB MET A 16 42.856 9.205 12.409 0.003 +ATOM 32 CA GLY A 17 42.990 4.188 13.676 0.009 +ATOM 33 CA GLY A 18 40.495 1.808 12.105 0.005 +ATOM 34 CA VAL A 19 36.830 2.730 12.571 0.001 +ATOM 35 CB VAL A 19 36.289 3.503 13.658 0.005 +ATOM 36 CA MET A 20 34.158 2.730 9.848 0.004 +ATOM 37 CB MET A 20 32.338 1.839 9.223 0.003 +ATOM 38 CA THR A 21 31.991 5.857 10.471 0.006 +ATOM 39 CB THR A 21 30.913 6.515 11.232 0.008 +ATOM 40 CA THR A 22 28.766 5.240 8.607 0.001 +ATOM 41 CB THR A 22 27.661 4.669 9.239 0.004 +ATOM 42 CA LEU A 23 27.218 7.618 6.073 0.002 +ATOM 43 CB LEU A 23 28.739 8.596 5.296 0.005 +ATOM 44 CA ILE A 24 24.362 5.229 5.269 0.003 +ATOM 45 CB ILE A 24 23.817 5.507 3.597 0.005 +ATOM 46 CA ALA A 25 22.434 3.550 8.126 0.004 +ATOM 47 CB ALA A 25 22.131 4.042 8.598 0.009 +ATOM 48 CA LYS A 26 20.751 0.158 8.631 0.000 +ATOM 49 CB LYS A 26 20.716 -1.902 10.106 0.004 +ATOM 50 CA ASN A 27 17.460 -0.530 6.888 0.006 +ATOM 51 CB ASN A 27 17.181 -1.766 7.985 0.003 +ATOM 52 CA THR A 28 17.488 2.862 5.137 0.003 +ATOM 53 CB THR A 28 18.453 3.833 5.378 0.003 +ATOM 54 CA THR A 29 15.199 3.316 2.163 0.006 +ATOM 55 CB THR A 29 13.856 3.593 2.436 0.003 +ATOM 56 CA ILE A 30 16.738 3.710 -1.295 0.001 +ATOM 57 CB ILE A 30 17.756 2.364 -1.827 0.004 +ATOM 58 CA PRO A 31 16.696 7.021 -3.171 0.001 +ATOM 59 CB PRO A 31 15.731 6.737 -4.035 0.006 +ATOM 60 CA THR A 32 19.261 8.346 -0.674 0.001 +ATOM 61 CB THR A 32 19.394 7.585 0.486 0.003 +ATOM 62 CA LYS A 33 21.829 11.147 -0.674 0.002 +ATOM 63 CB LYS A 33 22.706 12.820 -2.384 0.001 +ATOM 64 CA HIS A 34 23.836 11.363 2.546 0.002 +ATOM 65 CB HIS A 34 22.398 10.298 3.677 0.005 +ATOM 66 CA SER A 35 26.765 13.639 3.394 0.003 +ATOM 67 CB SER A 35 26.686 14.358 2.479 0.011 +ATOM 68 CA GLN A 36 29.718 14.113 5.753 0.001 +ATOM 69 CB GLN A 36 30.039 13.158 7.716 0.001 +ATOM 70 CA VAL A 37 32.595 16.573 6.447 0.004 +ATOM 71 CB VAL A 37 32.926 17.971 6.240 0.021 +ATOM 72 CA PHE A 38 35.880 14.742 7.273 0.005 +ATOM 73 CB PHE A 38 34.811 12.940 6.403 0.001 +ATOM 74 CA SER A 39 39.457 16.062 7.085 0.003 +ATOM 75 CB SER A 39 39.816 17.173 7.094 0.002 +ATOM 76 CA THR A 40 43.079 15.112 6.333 0.006 +ATOM 77 CB THR A 40 43.989 15.977 5.794 0.004 +ATOM 78 CA ALA A 41 44.944 13.830 9.392 0.024 +ATOM 79 CB ALA A 41 44.878 13.088 9.394 0.002 +ATOM 80 CA GLU A 42 48.370 15.470 8.983 0.017 +ATOM 81 CB GLU A 42 49.764 13.832 8.012 0.028 +ATOM 82 CA ASP A 43 50.519 18.473 8.098 0.009 +ATOM 83 CB ASP A 43 50.584 19.073 9.664 0.003 +ATOM 84 CA ASN A 44 50.761 18.453 4.315 0.003 +ATOM 85 CB ASN A 44 52.103 19.189 3.541 0.002 +ATOM 86 CA GLN A 45 48.590 15.385 3.728 0.003 +ATOM 87 CB GLN A 45 47.470 13.645 4.542 0.006 +ATOM 88 CA SER A 46 49.094 15.735 -0.021 0.003 +ATOM 89 CB SER A 46 49.617 15.678 -1.070 0.000 +ATOM 90 CA ALA A 47 46.275 13.433 -1.148 0.002 +ATOM 91 CB ALA A 47 46.418 13.515 -1.878 0.010 +ATOM 92 CA VAL A 48 45.359 9.710 -1.186 0.004 +ATOM 93 CB VAL A 48 44.708 10.234 -0.052 0.002 +ATOM 94 CA SER A 49 42.640 7.666 0.537 0.006 +ATOM 95 CB SER A 49 43.208 6.781 0.999 0.007 +ATOM 96 CA ILE A 50 39.143 6.186 0.551 0.005 +ATOM 97 CB ILE A 50 38.016 7.485 0.056 0.004 +ATOM 98 CA HIS A 51 38.088 2.605 1.432 0.010 +ATOM 99 CB HIS A 51 38.590 0.989 2.621 0.005 +ATOM 100 CA VAL A 52 34.346 1.851 1.236 0.002 +ATOM 101 CB VAL A 52 33.295 2.432 0.413 0.004 +ATOM 102 CA LEU A 53 32.764 -0.590 3.729 0.003 +ATOM 103 CB LEU A 53 34.199 -1.117 4.895 0.005 +ATOM 104 CA GLN A 54 29.364 -2.288 3.823 0.001 +ATOM 105 CB GLN A 54 27.928 -3.772 2.975 0.009 +ATOM 106 CA GLY A 55 28.492 -2.635 7.530 0.001 +ATOM 107 CA GLU A 56 27.824 -3.246 11.261 0.002 +ATOM 108 CB GLU A 56 25.611 -2.904 11.113 0.001 +ATOM 109 CA ARG A 57 31.342 -3.445 12.713 0.004 +ATOM 110 CB ARG A 57 32.215 -6.037 13.945 0.005 +ATOM 111 CA LYS A 58 33.148 -0.438 14.174 0.002 +ATOM 112 CB LYS A 58 31.251 -0.254 15.903 0.003 +ATOM 113 CA ARG A 59 36.529 -2.056 13.418 0.005 +ATOM 114 CB ARG A 59 38.648 -3.574 14.940 0.004 +ATOM 115 CA ALA A 60 36.721 -1.253 9.719 0.002 +ATOM 116 CB ALA A 60 37.124 -0.719 9.418 0.001 +ATOM 117 CA ALA A 61 38.602 -4.447 9.006 0.003 +ATOM 118 CB ALA A 61 39.240 -4.313 9.360 0.002 +ATOM 119 CA ASP A 62 35.656 -6.440 10.282 0.002 +ATOM 120 CB ASP A 62 36.096 -6.547 11.931 0.000 +ATOM 121 CA ASN A 63 33.367 -4.907 7.668 0.006 +ATOM 122 CB ASN A 63 32.725 -3.594 8.517 0.000 +ATOM 123 CA LYS A 64 33.321 -5.858 3.985 0.003 +ATOM 124 CB LYS A 64 32.428 -6.972 1.861 0.002 +ATOM 125 CA SER A 65 35.426 -3.477 1.874 0.000 +ATOM 126 CB SER A 65 36.525 -3.579 1.565 0.001 +ATOM 127 CA LEU A 66 33.426 -2.614 -1.239 0.001 +ATOM 128 CB LEU A 66 31.581 -2.588 -0.620 0.002 +ATOM 129 CA GLY A 67 36.290 -0.745 -2.917 0.002 +ATOM 130 CA GLN A 68 39.094 1.820 -2.776 0.002 +ATOM 131 CB GLN A 68 40.849 1.867 -1.433 0.003 +ATOM 132 CA PHE A 69 39.388 5.524 -3.652 0.004 +ATOM 133 CB PHE A 69 37.769 6.935 -4.428 0.001 +ATOM 134 CA ASN A 70 41.929 8.323 -4.144 0.001 +ATOM 135 CB ASN A 70 43.337 7.478 -3.754 0.005 +ATOM 136 CA LEU A 71 41.426 12.035 -4.693 0.008 +ATOM 137 CB LEU A 71 40.510 13.648 -4.110 0.004 +ATOM 138 CA ASP A 72 44.720 13.914 -4.922 0.002 +ATOM 139 CB ASP A 72 45.505 13.401 -6.305 0.001 +ATOM 140 CA GLY A 73 46.063 17.442 -5.133 0.006 +ATOM 141 CA ILE A 74 45.386 19.075 -1.735 0.003 +ATOM 142 CB ILE A 74 46.264 18.637 -0.215 0.002 +ATOM 143 CA ASN A 75 47.044 22.468 -1.296 0.004 +ATOM 144 CB ASN A 75 46.305 23.076 -2.685 0.002 +ATOM 145 CA PRO A 76 49.333 22.345 1.726 0.008 +ATOM 146 CB PRO A 76 50.102 22.931 0.782 0.001 +ATOM 147 CA ALA A 77 47.340 22.958 4.912 0.000 +ATOM 148 CB ALA A 77 46.613 22.896 4.775 0.011 +ATOM 149 CA PRO A 78 47.578 22.181 8.619 0.008 +ATOM 150 CB PRO A 78 47.290 23.516 8.688 0.007 +ATOM 151 CA ARG A 79 45.859 19.130 10.085 0.002 +ATOM 152 CB ARG A 79 45.850 17.243 12.402 0.003 +ATOM 153 CA GLY A 80 42.053 19.126 10.185 0.011 +ATOM 154 CA MET A 81 41.569 22.147 7.898 0.013 +ATOM 155 CB MET A 81 42.511 23.927 8.563 0.003 +ATOM 156 CA PRO A 82 40.839 20.648 4.457 0.013 +ATOM 157 CB PRO A 82 42.174 20.503 4.408 0.005 +ATOM 158 CA GLN A 83 37.119 19.885 4.311 0.006 +ATOM 159 CB GLN A 83 36.390 21.986 4.042 0.004 +ATOM 160 CA ILE A 84 36.591 17.662 1.310 0.019 +ATOM 161 CB ILE A 84 37.934 16.507 1.034 0.002 +ATOM 162 CA GLU A 85 32.924 16.874 0.665 0.007 +ATOM 163 CB GLU A 85 30.910 17.714 0.177 0.002 +ATOM 164 CA VAL A 86 31.208 13.479 0.657 0.005 +ATOM 165 CB VAL A 86 31.767 12.274 0.222 0.013 +ATOM 166 CA THR A 87 27.962 11.997 -0.729 0.004 +ATOM 167 CB THR A 87 27.296 12.951 -1.571 0.001 +ATOM 168 CA PHE A 88 27.082 8.289 -0.457 0.008 +ATOM 169 CB PHE A 88 28.573 6.983 0.597 0.001 +ATOM 170 CA ASP A 89 24.336 8.364 -3.063 0.006 +ATOM 171 CB ASP A 89 23.734 9.320 -4.370 0.006 +ATOM 172 CA ILE A 90 22.187 5.315 -3.878 0.000 +ATOM 173 CB ILE A 90 22.295 4.056 -2.596 0.000 +ATOM 174 CA ASP A 91 19.927 5.682 -6.899 0.001 +ATOM 175 CB ASP A 91 20.696 5.116 -8.285 0.000 +ATOM 176 CA ALA A 92 16.654 3.925 -7.725 0.000 +ATOM 177 CB ALA A 92 16.127 4.190 -8.169 0.001 +ATOM 178 CA ASP A 93 18.409 1.126 -9.610 0.005 +ATOM 179 CB ASP A 93 18.557 1.647 -11.208 0.000 +ATOM 180 CA GLY A 94 20.315 0.166 -6.469 0.003 +ATOM 181 CA ILE A 95 23.479 2.044 -7.522 0.004 +ATOM 182 CB ILE A 95 23.821 1.769 -9.269 0.001 +ATOM 183 CA LEU A 96 26.060 3.260 -5.006 0.003 +ATOM 184 CB LEU A 96 27.006 3.243 -3.299 0.004 +ATOM 185 CA HIS A 97 27.825 6.407 -6.185 0.001 +ATOM 186 CB HIS A 97 26.708 6.619 -7.949 0.002 +ATOM 187 CA VAL A 98 30.700 7.829 -4.133 0.007 +ATOM 188 CB VAL A 98 31.515 7.280 -3.078 0.004 +ATOM 189 CA SER A 99 32.231 11.277 -4.598 0.004 +ATOM 190 CB SER A 99 31.664 12.040 -5.231 0.014 +ATOM 191 CA ALA A 100 35.072 13.669 -3.688 0.001 +ATOM 192 CB ALA A 100 35.632 13.803 -4.117 0.002 +ATOM 193 CA LYS A 101 35.445 17.428 -3.196 0.001 +ATOM 194 CB LYS A 101 33.401 18.388 -4.365 0.004 +ATOM 195 CA ASP A 102 36.158 21.144 -3.698 0.005 +ATOM 196 CB ASP A 102 36.923 22.635 -4.054 0.003 +ATOM 197 CA LYS A 103 35.785 23.591 -0.834 0.010 +ATOM 198 CB LYS A 103 33.968 22.188 0.346 0.006 +ATOM 199 CA ASN A 104 39.317 24.598 -1.849 0.005 +ATOM 200 CB ASN A 104 40.939 24.844 -1.836 0.002 +ATOM 201 CA SER A 105 40.534 23.097 -5.160 0.005 +ATOM 202 CB SER A 105 41.354 22.504 -5.759 0.002 +ATOM 203 CA GLY A 106 37.874 21.881 -7.580 0.002 +ATOM 204 CA LYS A 107 38.846 18.202 -7.493 0.002 +ATOM 205 CB LYS A 107 41.300 18.461 -8.103 0.004 +ATOM 206 CA GLU A 108 36.219 15.508 -8.098 0.004 +ATOM 207 CB GLU A 108 34.058 15.006 -7.756 0.000 +ATOM 208 CA GLN A 109 36.859 11.786 -7.614 0.000 +ATOM 209 CB GLN A 109 38.872 11.224 -8.512 0.012 +ATOM 210 CA LYS A 110 34.173 9.186 -8.420 0.005 +ATOM 211 CB LYS A 110 31.895 10.084 -9.011 0.002 +ATOM 212 CA ILE A 111 33.583 5.548 -7.458 0.000 +ATOM 213 CB ILE A 111 34.110 4.544 -6.065 0.001 +ATOM 214 CA THR A 112 30.485 3.699 -8.645 0.003 +ATOM 215 CB THR A 112 29.728 4.199 -9.729 0.003 +ATOM 216 CA ILE A 113 29.326 0.315 -7.256 0.006 +ATOM 217 CB ILE A 113 30.128 0.386 -5.655 0.002 +ATOM 218 CA LYS A 114 26.799 -2.161 -8.685 0.004 +ATOM 219 CB LYS A 114 28.017 -3.873 -10.123 0.001 +ATOM 220 CA ALA A 115 23.757 -3.047 -6.597 0.008 +ATOM 221 CB ALA A 115 23.194 -2.733 -6.960 0.004 +ATOM 222 CA SER A 116 24.757 -6.701 -6.578 0.004 +ATOM 223 CB SER A 116 25.158 -7.078 -7.594 0.003 +ATOM 224 CA SER A 117 28.113 -5.850 -4.960 0.001 +ATOM 225 CB SER A 117 28.824 -5.179 -5.602 0.000 +ATOM 226 CA GLY A 118 28.358 -6.214 -1.174 0.007 +ATOM 227 CA LEU A 119 27.609 -9.172 1.116 0.004 +ATOM 228 CB LEU A 119 28.345 -8.906 2.912 0.003 +ATOM 229 CA ASN A 120 25.160 -11.866 0.166 0.017 +ATOM 230 CB ASN A 120 25.514 -13.475 0.326 0.002 +ATOM 231 CA GLU A 121 22.138 -12.020 2.483 0.030 +ATOM 232 CB GLU A 121 20.229 -13.026 1.415 0.019 +ATOM 233 CA ASP A 122 23.627 -14.940 4.479 0.004 +ATOM 234 CB ASP A 122 23.039 -16.432 3.960 0.005 +ATOM 235 CA GLU A 123 26.748 -12.898 4.960 0.010 +ATOM 236 CB GLU A 123 27.950 -13.192 3.106 0.007 +ATOM 237 CA ILE A 124 24.556 -9.851 5.572 0.026 +ATOM 238 CB ILE A 124 23.189 -9.448 4.520 0.007 +ATOM 239 CA GLN A 125 22.905 -11.743 8.428 0.008 +ATOM 240 CB GLN A 125 21.578 -13.658 8.153 0.002 +ATOM 241 CA LYS A 126 26.334 -12.904 9.541 0.015 +ATOM 242 CB LYS A 126 28.649 -13.917 9.483 0.006 +ATOM 243 CA MET A 127 27.131 -9.176 9.646 0.007 +ATOM 244 CB MET A 127 29.345 -9.477 9.563 0.006 +ATOM 245 CA VAL A 128 24.392 -8.660 12.271 0.004 +ATOM 246 CB VAL A 128 23.010 -8.529 12.013 0.004 +ATOM 247 CA ARG A 129 25.119 -12.039 13.855 0.004 +ATOM 248 CB ARG A 129 24.300 -14.555 12.397 0.000 +ATOM 249 CA ASP A 130 28.707 -11.149 14.652 0.029 +ATOM 250 CB ASP A 130 29.676 -12.178 13.718 0.003 +ATOM 251 CA ALA A 131 28.103 -7.434 15.119 0.022 +ATOM 252 CB ALA A 131 27.686 -7.015 14.691 0.024 +ATOM 253 CA GLU A 132 26.043 -8.061 18.270 0.026 +ATOM 254 CB GLU A 132 23.900 -9.036 18.013 0.032 +ATOM 255 CA ALA A 133 28.422 -10.815 19.379 0.006 +ATOM 256 CB ALA A 133 28.611 -11.445 19.028 0.005 +ATOM 257 CA ASN A 134 31.221 -8.298 19.536 0.021 +ATOM 258 CB ASN A 134 31.933 -9.318 18.499 0.001 +ATOM 259 CA ALA A 135 28.960 -5.371 20.471 0.008 +ATOM 260 CB ALA A 135 28.241 -5.409 20.705 0.013 +ATOM 261 CA GLU A 136 30.954 -4.590 23.617 0.014 +ATOM 262 CB GLU A 136 31.343 -6.336 25.178 0.010 +ATOM 263 CA ALA A 137 34.199 -5.420 21.798 0.006 +ATOM 264 CB ALA A 137 34.394 -6.098 21.475 0.011 +ATOM 265 CA ASP A 138 33.358 -2.690 19.371 0.005 +ATOM 266 CB ASP A 138 32.743 -3.581 18.025 0.003 +ATOM 267 CA ARG A 139 32.539 -0.493 22.337 0.006 +ATOM 268 CB ARG A 139 30.609 0.594 24.367 0.001 +ATOM 269 CA LYS A 140 36.057 -0.985 23.691 0.003 +ATOM 270 CB LYS A 140 36.376 -2.344 25.834 0.004 +ATOM 271 CA PHE A 141 37.696 -1.006 20.241 0.020 +ATOM 272 CB PHE A 141 38.101 -0.289 18.075 0.002 +ATOM 273 CA GLU A 142 36.296 2.514 19.579 0.012 +ATOM 274 CB GLU A 142 34.000 3.002 19.913 0.003 +ATOM 275 CA GLU A 143 36.811 3.406 23.221 0.006 +ATOM 276 CB GLU A 143 36.258 2.820 25.300 0.008 +ATOM 277 CA LEU A 144 40.532 3.294 22.582 0.003 +ATOM 278 CB LEU A 144 41.854 1.914 22.199 0.001 +ATOM 279 CA VAL A 145 40.098 5.021 19.206 0.004 +ATOM 280 CB VAL A 145 39.948 4.628 17.843 0.003 +ATOM 281 CA GLN A 146 38.615 8.162 20.786 0.008 +ATOM 282 CB GLN A 146 36.872 9.192 21.722 0.001 +ATOM 283 CA THR A 147 40.912 8.037 23.771 0.002 +ATOM 284 CB THR A 147 41.640 7.133 24.543 0.007 +ATOM 285 CA ARG A 148 44.101 8.044 21.710 0.008 +ATOM 286 CB ARG A 148 44.471 6.255 19.253 0.018 +ATOM 287 CA ASN A 149 42.587 10.237 19.013 0.007 +ATOM 288 CB ASN A 149 41.967 9.596 17.585 0.002 +ATOM 289 CA GLN A 150 42.348 12.964 21.632 0.001 +ATOM 290 CB GLN A 150 40.586 12.470 22.874 0.003 +ATOM 291 CA GLY A 151 45.987 12.427 22.471 0.003 +ATOM 292 CA ASP A 152 47.086 12.808 18.857 0.003 +ATOM 293 CB ASP A 152 47.186 12.405 17.218 0.005 +ATOM 294 CA HIS A 153 45.319 16.181 18.922 0.003 +ATOM 295 CB HIS A 153 44.050 17.799 19.374 0.003 +ATOM 296 CA LEU A 154 47.109 16.834 22.207 0.004 +ATOM 297 CB LEU A 154 46.933 16.409 24.096 0.008 +ATOM 298 CA LEU A 155 50.389 15.692 20.696 0.001 +ATOM 299 CB LEU A 155 51.680 14.300 20.231 0.004 +ATOM 300 CA HIS A 156 49.816 17.753 17.543 0.001 +ATOM 301 CB HIS A 156 49.443 17.987 15.487 0.002 +ATOM 302 CA SER A 157 48.523 20.752 19.441 0.002 +ATOM 303 CB SER A 157 47.401 20.786 19.677 0.005 +ATOM 304 CA THR A 158 51.309 20.695 22.005 0.011 +ATOM 305 CB THR A 158 51.695 20.908 23.339 0.009 +ATOM 306 CA ARG A 159 54.065 19.776 19.560 0.023 +ATOM 307 CB ARG A 159 55.205 17.094 19.016 0.000 +ATOM 308 CA LYS A 160 53.889 23.135 17.791 0.032 +ATOM 309 CB LYS A 160 51.371 23.884 17.079 0.039 +ATOM 310 CA GLN A 161 52.247 24.982 20.663 0.005 +ATOM 311 CB GLN A 161 50.208 24.827 21.626 0.003 +ATOM 312 CA VAL A 162 55.487 24.839 22.590 0.022 +ATOM 313 CB VAL A 162 56.286 23.688 22.815 0.023 +ATOM 314 CA GLU A 163 57.488 25.746 19.479 0.018 +ATOM 315 CB GLU A 163 57.192 25.623 17.172 0.026 +ATOM 316 CA GLU A 164 55.420 28.897 19.021 0.003 +ATOM 317 CB GLU A 164 53.262 29.501 18.552 0.029 +ATOM 318 CA ALA A 165 56.107 29.753 22.672 0.002 +ATOM 319 CB ALA A 165 55.936 29.334 23.276 0.004 +ATOM 320 CA GLY A 166 59.828 29.603 21.875 0.002 +ATOM 321 CA ASP A 167 61.675 31.852 24.288 0.001 +ATOM 322 CB ASP A 167 63.085 32.380 23.481 0.001 +ATOM 323 CA LYS A 168 58.403 32.568 26.071 0.000 +ATOM 324 CB LYS A 168 56.562 33.806 24.848 0.004 +ATOM 325 CA LEU A 169 58.446 29.098 27.638 0.000 +ATOM 326 CB LEU A 169 57.810 27.296 27.153 0.002 +ATOM 327 CA PRO A 170 60.519 28.184 30.715 0.005 +ATOM 328 CB PRO A 170 59.522 28.820 31.367 0.009 +ATOM 329 CA ALA A 171 63.346 25.711 30.104 0.008 +ATOM 330 CB ALA A 171 64.070 25.819 30.170 0.019 +ATOM 331 CA ASP A 172 62.277 23.783 33.159 0.001 +ATOM 332 CB ASP A 172 62.905 24.268 34.672 0.002 +ATOM 333 CA ASP A 173 58.798 23.682 31.682 0.001 +ATOM 334 CB ASP A 173 57.954 25.006 32.362 0.003 +ATOM 335 CA LYS A 174 60.034 22.900 28.187 0.001 +ATOM 336 CB LYS A 174 61.124 23.249 25.938 0.000 +ATOM 337 CA THR A 175 62.043 19.948 29.417 0.001 +ATOM 338 CB THR A 175 63.241 19.942 30.108 0.001 +ATOM 339 CA ALA A 176 59.132 18.275 31.192 0.003 +ATOM 340 CB ALA A 176 58.843 18.546 31.849 0.002 +ATOM 341 CA ILE A 177 56.782 18.773 28.223 0.001 +ATOM 342 CB ILE A 177 56.217 20.287 29.002 0.006 +ATOM 343 CA GLU A 178 59.320 17.423 25.743 0.001 +ATOM 344 CB GLU A 178 60.327 18.885 24.387 0.007 +ATOM 345 CA SER A 179 59.675 14.318 27.847 0.002 +ATOM 346 CB SER A 179 60.441 14.326 28.716 0.008 +ATOM 347 CA ALA A 180 55.906 14.096 28.186 0.002 +ATOM 348 CB ALA A 180 55.495 14.538 28.605 0.003 +ATOM 349 CA LEU A 181 55.456 14.543 24.437 0.002 +ATOM 350 CB LEU A 181 55.090 16.301 23.724 0.002 +ATOM 351 CA THR A 182 57.938 11.770 23.726 0.008 +ATOM 352 CB THR A 182 59.346 11.758 23.765 0.002 +ATOM 353 CA ALA A 183 56.187 9.434 26.108 0.007 +ATOM 354 CB ALA A 183 56.151 9.550 26.840 0.005 +ATOM 355 CA LEU A 184 52.844 10.307 24.532 0.001 +ATOM 356 CB LEU A 184 51.214 11.377 24.418 0.005 +ATOM 357 CA GLU A 185 54.244 9.560 21.089 0.004 +ATOM 358 CB GLU A 185 55.485 10.254 19.350 0.002 +ATOM 359 CA THR A 186 55.398 6.205 22.352 0.000 +ATOM 360 CB THR A 186 56.545 5.808 23.041 0.001 +ATOM 361 CA ALA A 187 52.062 5.731 24.116 0.000 +ATOM 362 CB ALA A 187 51.807 6.133 24.694 0.010 +ATOM 363 CA LEU A 188 50.278 6.491 20.861 0.002 +ATOM 364 CB LEU A 188 49.572 8.272 20.602 0.001 +ATOM 365 CA LYS A 189 52.138 3.685 19.081 0.001 +ATOM 366 CB LYS A 189 54.275 4.589 18.023 0.000 +ATOM 367 CA GLY A 190 50.486 0.952 21.138 0.000 +ATOM 368 CA GLU A 191 47.155 -0.474 22.309 0.005 +ATOM 369 CB GLU A 191 46.634 -1.372 20.295 0.003 +ATOM 370 CA ASP A 192 46.839 0.411 26.006 0.002 +ATOM 371 CB ASP A 192 47.566 0.179 27.546 0.002 +ATOM 372 CA LYS A 193 44.234 3.145 26.525 0.001 +ATOM 373 CB LYS A 193 41.827 3.500 27.098 0.001 +ATOM 374 CA ALA A 194 45.257 3.526 30.140 0.001 +ATOM 375 CB ALA A 194 45.225 2.989 30.654 0.001 +ATOM 376 CA ALA A 195 48.865 4.136 29.083 0.002 +ATOM 377 CB ALA A 195 49.296 3.632 28.725 0.005 +ATOM 378 CA ILE A 196 47.718 6.747 26.602 0.001 +ATOM 379 CB ILE A 196 47.197 6.050 25.042 0.005 +ATOM 380 CA GLU A 197 45.421 8.227 29.215 0.005 +ATOM 381 CB GLU A 197 43.444 7.295 29.587 0.004 +ATOM 382 CA ALA A 198 48.153 7.872 31.815 0.002 +ATOM 383 CB ALA A 198 48.543 7.257 31.945 0.021 +ATOM 384 CA LYS A 199 50.632 9.792 29.689 0.008 +ATOM 385 CB LYS A 199 52.466 8.316 28.617 0.001 +ATOM 386 CA MET A 200 47.998 12.294 28.528 0.001 +ATOM 387 CB MET A 200 46.395 11.821 27.165 0.001 +ATOM 388 CA GLN A 201 47.531 13.357 32.133 0.002 +ATOM 389 CB GLN A 201 46.990 12.162 33.950 0.002 +ATOM 390 CA GLU A 202 51.313 13.527 32.484 0.003 +ATOM 391 CB GLU A 202 53.428 12.784 32.216 0.003 +ATOM 392 CA LEU A 203 51.227 16.019 29.628 0.001 +ATOM 393 CB LEU A 203 51.185 15.835 27.700 0.005 +ATOM 394 CA ALA A 204 48.351 17.750 31.357 0.003 +ATOM 395 CB ALA A 204 47.688 17.463 31.500 0.008 +ATOM 396 CA GLN A 205 50.287 17.605 34.618 0.002 +ATOM 397 CB GLN A 205 49.657 15.921 35.934 0.001 +ATOM 398 CA VAL A 206 53.095 19.730 33.186 0.004 +ATOM 399 CB VAL A 206 53.877 18.606 32.806 0.005 +ATOM 400 CA SER A 207 51.769 22.056 30.467 0.007 +ATOM 401 CB SER A 207 51.582 21.275 29.625 0.005 +ATOM 402 CA GLN A 208 50.219 24.578 32.851 0.000 +ATOM 403 CB GLN A 208 49.392 24.877 34.900 0.003 +ATOM 404 CA LYS A 209 52.597 27.413 31.882 0.001 +ATOM 405 CB LYS A 209 53.999 29.541 31.958 0.001 +ATOM 406 CA LEU A 210 52.417 26.561 28.214 0.001 +ATOM 407 CB LEU A 210 52.428 25.772 26.451 0.009 +ATOM 408 CA MET A 211 48.637 26.742 28.357 0.003 +ATOM 409 CB MET A 211 48.060 24.698 27.874 0.002 +ATOM 410 CA GLU A 212 48.929 30.146 29.950 0.001 +ATOM 411 CB GLU A 212 50.243 31.459 31.169 0.003 +ATOM 412 CA ILE A 213 51.242 31.117 27.120 0.006 +ATOM 413 CB ILE A 213 52.977 31.164 27.480 0.002 +ATOM 414 CA ALA A 214 49.149 29.299 24.524 0.003 +ATOM 415 CB ALA A 214 49.053 28.562 24.529 0.007 +ATOM 416 CA GLN A 215 45.936 30.975 25.691 0.005 +ATOM 417 CB GLN A 215 44.610 32.025 27.129 0.001 +TER +ATOM 418 CA ASN B 1 35.966 16.954 12.693 0.002 +ATOM 419 CB ASN B 1 35.902 18.486 13.387 0.001 +ATOM 420 CA ARG B 2 36.797 13.339 11.819 0.004 +ATOM 421 CB ARG B 2 35.871 11.033 13.517 0.002 +ATOM 422 CA LEU B 3 40.133 12.833 10.065 0.011 +ATOM 423 CB LEU B 3 41.224 14.096 11.126 0.014 +ATOM 424 CA LEU B 4 40.445 9.898 7.652 0.007 +ATOM 425 CB LEU B 4 38.698 9.427 8.498 0.008 +ATOM 426 CA LEU B 5 43.946 8.924 6.447 0.001 +ATOM 427 CB LEU B 5 44.768 7.697 7.677 0.003 +ATOM 428 CA THR B 6 46.295 8.586 3.498 0.003 +ATOM 429 CB THR B 6 47.233 9.463 3.026 0.014 +ATOM 430 CA GLY B 7 47.290 5.419 1.637 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 8.90 ENERGY -3.43234E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ASP 91 0 +SHEET 2 B7 2 ILE 95 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.006 +ATOM 2 CB VAL A 1 2.671 0.773 -0.229 0.003 +ATOM 3 CA LEU A 2 3.756 -3.765 0.000 0.007 +ATOM 4 CB LEU A 2 3.056 -5.296 -0.956 0.008 +ATOM 5 CA LEU A 3 7.552 -3.839 0.441 0.005 +ATOM 6 CB LEU A 3 8.169 -4.671 -1.342 0.012 +ATOM 7 CA LEU A 4 10.189 -1.063 0.320 0.004 +ATOM 8 CB LEU A 4 9.893 0.042 1.854 0.002 +ATOM 9 CA ASP A 5 13.646 -1.428 -1.272 0.002 +ATOM 10 CB ASP A 5 13.473 -0.906 -2.882 0.001 +ATOM 11 CA VAL A 6 16.050 -0.996 1.642 0.003 +ATOM 12 CB VAL A 6 15.260 -1.431 2.721 0.004 +ATOM 13 CA THR A 7 19.836 -1.033 2.291 0.007 +ATOM 14 CB THR A 7 20.509 0.085 2.776 0.003 +ATOM 15 CA PRO A 8 20.341 -4.066 4.557 0.002 +ATOM 16 CB PRO A 8 20.825 -4.641 3.464 0.005 +ATOM 17 CA LEU A 9 23.711 -3.080 6.020 0.000 +ATOM 18 CB LEU A 9 24.763 -4.697 6.292 0.002 +ATOM 19 CA SER A 10 25.388 0.208 6.889 0.006 +ATOM 20 CB SER A 10 25.374 0.378 8.034 0.001 +ATOM 21 CA LEU A 11 27.361 2.024 4.151 0.005 +ATOM 22 CB LEU A 11 26.415 1.510 2.523 0.002 +ATOM 23 CA GLY A 12 30.766 3.245 5.240 0.007 +ATOM 24 CA ILE A 13 34.110 5.100 5.431 0.001 +ATOM 25 CB ILE A 13 33.474 6.459 6.363 0.004 +ATOM 26 CA GLU A 14 37.431 4.488 7.197 0.004 +ATOM 27 CB GLU A 14 39.123 3.095 7.367 0.004 +ATOM 28 CA THR A 15 38.981 6.023 10.361 0.005 +ATOM 29 CB THR A 15 38.691 6.262 11.787 0.002 +ATOM 30 CA MET A 16 42.405 7.267 11.612 0.001 +ATOM 31 CB MET A 16 42.863 9.171 12.437 0.002 +ATOM 32 CA GLY A 17 42.988 4.144 13.679 0.010 +ATOM 33 CA GLY A 18 40.504 1.770 12.121 0.005 +ATOM 34 CA VAL A 19 36.836 2.707 12.579 0.003 +ATOM 35 CB VAL A 19 36.300 3.471 13.671 0.006 +ATOM 36 CA MET A 20 34.160 2.706 9.854 0.002 +ATOM 37 CB MET A 20 32.344 1.817 9.231 0.002 +ATOM 38 CA THR A 21 32.002 5.827 10.478 0.006 +ATOM 39 CB THR A 21 30.926 6.493 11.254 0.010 +ATOM 40 CA THR A 22 28.769 5.219 8.614 0.002 +ATOM 41 CB THR A 22 27.662 4.651 9.248 0.005 +ATOM 42 CA LEU A 23 27.221 7.604 6.096 0.002 +ATOM 43 CB LEU A 23 28.742 8.584 5.325 0.006 +ATOM 44 CA ILE A 24 24.363 5.224 5.282 0.002 +ATOM 45 CB ILE A 24 23.818 5.505 3.609 0.004 +ATOM 46 CA ALA A 25 22.437 3.523 8.139 0.002 +ATOM 47 CB ALA A 25 22.132 4.015 8.606 0.008 +ATOM 48 CA LYS A 26 20.758 0.140 8.632 0.000 +ATOM 49 CB LYS A 26 20.725 -1.925 10.093 0.003 +ATOM 50 CA ASN A 27 17.465 -0.545 6.886 0.006 +ATOM 51 CB ASN A 27 17.188 -1.785 7.983 0.002 +ATOM 52 CA THR A 28 17.488 2.840 5.144 0.002 +ATOM 53 CB THR A 28 18.459 3.818 5.388 0.004 +ATOM 54 CA THR A 29 15.205 3.322 2.175 0.006 +ATOM 55 CB THR A 29 13.864 3.596 2.443 0.004 +ATOM 56 CA ILE A 30 16.747 3.726 -1.297 0.001 +ATOM 57 CB ILE A 30 17.759 2.374 -1.828 0.004 +ATOM 58 CA PRO A 31 16.700 7.035 -3.144 0.002 +ATOM 59 CB PRO A 31 15.730 6.756 -4.018 0.006 +ATOM 60 CA THR A 32 19.271 8.362 -0.654 0.001 +ATOM 61 CB THR A 32 19.404 7.591 0.510 0.003 +ATOM 62 CA LYS A 33 21.830 11.152 -0.642 0.002 +ATOM 63 CB LYS A 33 22.713 12.829 -2.347 0.001 +ATOM 64 CA HIS A 34 23.840 11.366 2.575 0.003 +ATOM 65 CB HIS A 34 22.408 10.291 3.700 0.005 +ATOM 66 CA SER A 35 26.775 13.632 3.425 0.001 +ATOM 67 CB SER A 35 26.687 14.361 2.513 0.009 +ATOM 68 CA GLN A 36 29.720 14.096 5.799 0.000 +ATOM 69 CB GLN A 36 30.044 13.138 7.752 0.001 +ATOM 70 CA VAL A 37 32.602 16.562 6.488 0.005 +ATOM 71 CB VAL A 37 32.938 17.970 6.293 0.014 +ATOM 72 CA PHE A 38 35.887 14.722 7.307 0.003 +ATOM 73 CB PHE A 38 34.816 12.929 6.438 0.001 +ATOM 74 CA SER A 39 39.467 16.043 7.130 0.003 +ATOM 75 CB SER A 39 39.823 17.161 7.144 0.001 +ATOM 76 CA THR A 40 43.083 15.094 6.370 0.006 +ATOM 77 CB THR A 40 43.996 15.967 5.833 0.004 +ATOM 78 CA ALA A 41 44.937 13.813 9.434 0.011 +ATOM 79 CB ALA A 41 44.887 13.064 9.433 0.003 +ATOM 80 CA GLU A 42 48.367 15.456 9.032 0.009 +ATOM 81 CB GLU A 42 49.781 13.804 8.052 0.019 +ATOM 82 CA ASP A 43 50.539 18.471 8.143 0.011 +ATOM 83 CB ASP A 43 50.595 19.053 9.718 0.003 +ATOM 84 CA ASN A 44 50.771 18.440 4.370 0.002 +ATOM 85 CB ASN A 44 52.105 19.183 3.594 0.003 +ATOM 86 CA GLN A 45 48.591 15.380 3.776 0.002 +ATOM 87 CB GLN A 45 47.471 13.642 4.576 0.006 +ATOM 88 CA SER A 46 49.099 15.744 0.026 0.001 +ATOM 89 CB SER A 46 49.622 15.685 -1.027 0.001 +ATOM 90 CA ALA A 47 46.280 13.447 -1.111 0.003 +ATOM 91 CB ALA A 47 46.427 13.536 -1.841 0.009 +ATOM 92 CA VAL A 48 45.367 9.721 -1.151 0.002 +ATOM 93 CB VAL A 48 44.717 10.238 -0.026 0.001 +ATOM 94 CA SER A 49 42.644 7.658 0.554 0.008 +ATOM 95 CB SER A 49 43.214 6.775 1.014 0.009 +ATOM 96 CA ILE A 50 39.139 6.191 0.565 0.003 +ATOM 97 CB ILE A 50 38.018 7.487 0.081 0.005 +ATOM 98 CA HIS A 51 38.104 2.601 1.452 0.006 +ATOM 99 CB HIS A 51 38.598 0.994 2.621 0.005 +ATOM 100 CA VAL A 52 34.355 1.859 1.237 0.002 +ATOM 101 CB VAL A 52 33.300 2.435 0.413 0.002 +ATOM 102 CA LEU A 53 32.767 -0.592 3.730 0.002 +ATOM 103 CB LEU A 53 34.210 -1.128 4.895 0.005 +ATOM 104 CA GLN A 54 29.367 -2.298 3.818 0.001 +ATOM 105 CB GLN A 54 27.936 -3.770 2.970 0.009 +ATOM 106 CA GLY A 55 28.503 -2.651 7.519 0.000 +ATOM 107 CA GLU A 56 27.822 -3.273 11.253 0.001 +ATOM 108 CB GLU A 56 25.614 -2.932 11.104 0.001 +ATOM 109 CA ARG A 57 31.350 -3.473 12.702 0.003 +ATOM 110 CB ARG A 57 32.224 -6.065 13.927 0.005 +ATOM 111 CA LYS A 58 33.161 -0.469 14.169 0.001 +ATOM 112 CB LYS A 58 31.255 -0.295 15.905 0.002 +ATOM 113 CA ARG A 59 36.534 -2.098 13.410 0.007 +ATOM 114 CB ARG A 59 38.650 -3.616 14.929 0.004 +ATOM 115 CA ALA A 60 36.717 -1.277 9.711 0.002 +ATOM 116 CB ALA A 60 37.129 -0.742 9.412 0.001 +ATOM 117 CA ALA A 61 38.613 -4.460 8.991 0.003 +ATOM 118 CB ALA A 61 39.244 -4.330 9.346 0.001 +ATOM 119 CA ASP A 62 35.666 -6.471 10.258 0.003 +ATOM 120 CB ASP A 62 36.102 -6.576 11.913 0.000 +ATOM 121 CA ASN A 63 33.371 -4.925 7.660 0.005 +ATOM 122 CB ASN A 63 32.730 -3.614 8.505 0.000 +ATOM 123 CA LYS A 64 33.335 -5.856 3.970 0.002 +ATOM 124 CB LYS A 64 32.436 -6.972 1.844 0.002 +ATOM 125 CA SER A 65 35.432 -3.486 1.863 0.000 +ATOM 126 CB SER A 65 36.532 -3.579 1.556 0.001 +ATOM 127 CA LEU A 66 33.434 -2.597 -1.251 0.001 +ATOM 128 CB LEU A 66 31.590 -2.577 -0.632 0.003 +ATOM 129 CA GLY A 67 36.293 -0.737 -2.922 0.002 +ATOM 130 CA GLN A 68 39.102 1.833 -2.773 0.002 +ATOM 131 CB GLN A 68 40.860 1.880 -1.429 0.003 +ATOM 132 CA PHE A 69 39.391 5.535 -3.635 0.002 +ATOM 133 CB PHE A 69 37.778 6.954 -4.407 0.001 +ATOM 134 CA ASN A 70 41.929 8.350 -4.128 0.001 +ATOM 135 CB ASN A 70 43.343 7.497 -3.741 0.005 +ATOM 136 CA LEU A 71 41.435 12.049 -4.655 0.005 +ATOM 137 CB LEU A 71 40.521 13.663 -4.074 0.004 +ATOM 138 CA ASP A 72 44.730 13.925 -4.881 0.003 +ATOM 139 CB ASP A 72 45.511 13.422 -6.266 0.001 +ATOM 140 CA GLY A 73 46.060 17.470 -5.076 0.005 +ATOM 141 CA ILE A 74 45.387 19.083 -1.687 0.003 +ATOM 142 CB ILE A 74 46.269 18.643 -0.166 0.002 +ATOM 143 CA ASN A 75 47.056 22.491 -1.228 0.003 +ATOM 144 CB ASN A 75 46.309 23.093 -2.618 0.002 +ATOM 145 CA PRO A 76 49.327 22.341 1.787 0.007 +ATOM 146 CB PRO A 76 50.106 22.932 0.846 0.001 +ATOM 147 CA ALA A 77 47.347 22.950 4.966 0.000 +ATOM 148 CB ALA A 77 46.611 22.881 4.838 0.009 +ATOM 149 CA PRO A 78 47.583 22.160 8.692 0.005 +ATOM 150 CB PRO A 78 47.294 23.502 8.760 0.006 +ATOM 151 CA ARG A 79 45.869 19.102 10.144 0.002 +ATOM 152 CB ARG A 79 45.861 17.211 12.449 0.002 +ATOM 153 CA GLY A 80 42.050 19.110 10.241 0.008 +ATOM 154 CA MET A 81 41.572 22.136 7.966 0.011 +ATOM 155 CB MET A 81 42.512 23.908 8.633 0.003 +ATOM 156 CA PRO A 82 40.827 20.640 4.506 0.009 +ATOM 157 CB PRO A 82 42.179 20.493 4.460 0.004 +ATOM 158 CA GLN A 83 37.126 19.885 4.366 0.006 +ATOM 159 CB GLN A 83 36.395 21.975 4.108 0.004 +ATOM 160 CA ILE A 84 36.587 17.663 1.371 0.017 +ATOM 161 CB ILE A 84 37.938 16.511 1.084 0.002 +ATOM 162 CA GLU A 85 32.929 16.885 0.724 0.006 +ATOM 163 CB GLU A 85 30.918 17.723 0.230 0.002 +ATOM 164 CA VAL A 86 31.223 13.478 0.697 0.005 +ATOM 165 CB VAL A 86 31.782 12.272 0.254 0.015 +ATOM 166 CA THR A 87 27.971 12.002 -0.697 0.002 +ATOM 167 CB THR A 87 27.300 12.960 -1.536 0.000 +ATOM 168 CA PHE A 88 27.092 8.293 -0.429 0.004 +ATOM 169 CB PHE A 88 28.579 6.989 0.618 0.001 +ATOM 170 CA ASP A 89 24.347 8.387 -3.035 0.005 +ATOM 171 CB ASP A 89 23.744 9.344 -4.344 0.004 +ATOM 172 CA ILE A 90 22.193 5.335 -3.860 0.000 +ATOM 173 CB ILE A 90 22.302 4.072 -2.585 0.001 +ATOM 174 CA ASP A 91 19.933 5.707 -6.887 0.001 +ATOM 175 CB ASP A 91 20.701 5.146 -8.271 0.000 +ATOM 176 CA ALA A 92 16.663 3.952 -7.716 0.000 +ATOM 177 CB ALA A 92 16.132 4.217 -8.159 0.000 +ATOM 178 CA ASP A 93 18.413 1.162 -9.606 0.005 +ATOM 179 CB ASP A 93 18.562 1.684 -11.204 0.000 +ATOM 180 CA GLY A 94 20.323 0.203 -6.472 0.003 +ATOM 181 CA ILE A 95 23.478 2.066 -7.521 0.005 +ATOM 182 CB ILE A 95 23.825 1.803 -9.265 0.001 +ATOM 183 CA LEU A 96 26.065 3.283 -5.005 0.002 +ATOM 184 CB LEU A 96 27.017 3.261 -3.294 0.004 +ATOM 185 CA HIS A 97 27.832 6.437 -6.165 0.000 +ATOM 186 CB HIS A 97 26.718 6.648 -7.930 0.001 +ATOM 187 CA VAL A 98 30.700 7.842 -4.116 0.003 +ATOM 188 CB VAL A 98 31.521 7.289 -3.057 0.003 +ATOM 189 CA SER A 99 32.236 11.296 -4.573 0.003 +ATOM 190 CB SER A 99 31.660 12.068 -5.199 0.015 +ATOM 191 CA ALA A 100 35.083 13.691 -3.653 0.000 +ATOM 192 CB ALA A 100 35.639 13.818 -4.083 0.005 +ATOM 193 CA LYS A 101 35.449 17.436 -3.148 0.002 +ATOM 194 CB LYS A 101 33.408 18.409 -4.307 0.005 +ATOM 195 CA ASP A 102 36.163 21.161 -3.639 0.002 +ATOM 196 CB ASP A 102 36.930 22.648 -3.994 0.005 +ATOM 197 CA LYS A 103 35.802 23.603 -0.771 0.007 +ATOM 198 CB LYS A 103 33.981 22.190 0.410 0.006 +ATOM 199 CA ASN A 104 39.324 24.615 -1.764 0.006 +ATOM 200 CB ASN A 104 40.943 24.853 -1.767 0.001 +ATOM 201 CA SER A 105 40.539 23.110 -5.094 0.003 +ATOM 202 CB SER A 105 41.362 22.524 -5.691 0.003 +ATOM 203 CA GLY A 106 37.881 21.908 -7.526 0.002 +ATOM 204 CA LYS A 107 38.857 18.224 -7.437 0.002 +ATOM 205 CB LYS A 107 41.305 18.488 -8.045 0.004 +ATOM 206 CA GLU A 108 36.224 15.540 -8.068 0.005 +ATOM 207 CB GLU A 108 34.062 15.034 -7.714 0.000 +ATOM 208 CA GLN A 109 36.868 11.812 -7.581 0.000 +ATOM 209 CB GLN A 109 38.888 11.251 -8.480 0.009 +ATOM 210 CA LYS A 110 34.176 9.220 -8.394 0.003 +ATOM 211 CB LYS A 110 31.900 10.112 -8.981 0.001 +ATOM 212 CA ILE A 111 33.585 5.581 -7.449 0.001 +ATOM 213 CB ILE A 111 34.114 4.570 -6.052 0.001 +ATOM 214 CA THR A 112 30.491 3.726 -8.627 0.004 +ATOM 215 CB THR A 112 29.736 4.237 -9.718 0.001 +ATOM 216 CA ILE A 113 29.320 0.344 -7.263 0.005 +ATOM 217 CB ILE A 113 30.130 0.408 -5.655 0.001 +ATOM 218 CA LYS A 114 26.805 -2.127 -8.694 0.003 +ATOM 219 CB LYS A 114 28.023 -3.834 -10.137 0.001 +ATOM 220 CA ALA A 115 23.763 -3.036 -6.608 0.009 +ATOM 221 CB ALA A 115 23.203 -2.711 -6.965 0.004 +ATOM 222 CA SER A 116 24.769 -6.678 -6.592 0.004 +ATOM 223 CB SER A 116 25.167 -7.053 -7.611 0.004 +ATOM 224 CA SER A 117 28.121 -5.829 -4.976 0.001 +ATOM 225 CB SER A 117 28.830 -5.157 -5.617 0.001 +ATOM 226 CA GLY A 118 28.359 -6.211 -1.193 0.003 +ATOM 227 CA LEU A 119 27.612 -9.173 1.081 0.002 +ATOM 228 CB LEU A 119 28.346 -8.910 2.887 0.002 +ATOM 229 CA ASN A 120 25.172 -11.858 0.125 0.004 +ATOM 230 CB ASN A 120 25.516 -13.471 0.283 0.002 +ATOM 231 CA GLU A 121 22.151 -12.014 2.463 0.014 +ATOM 232 CB GLU A 121 20.226 -13.028 1.370 0.007 +ATOM 233 CA ASP A 122 23.643 -14.951 4.442 0.001 +ATOM 234 CB ASP A 122 23.051 -16.439 3.912 0.003 +ATOM 235 CA GLU A 123 26.747 -12.911 4.917 0.005 +ATOM 236 CB GLU A 123 27.954 -13.190 3.073 0.007 +ATOM 237 CA ILE A 124 24.573 -9.859 5.528 0.014 +ATOM 238 CB ILE A 124 23.197 -9.456 4.483 0.006 +ATOM 239 CA GLN A 125 22.926 -11.753 8.403 0.003 +ATOM 240 CB GLN A 125 21.581 -13.678 8.113 0.000 +ATOM 241 CA LYS A 126 26.339 -12.932 9.493 0.011 +ATOM 242 CB LYS A 126 28.649 -13.934 9.439 0.006 +ATOM 243 CA MET A 127 27.137 -9.211 9.612 0.003 +ATOM 244 CB MET A 127 29.358 -9.499 9.536 0.003 +ATOM 245 CA VAL A 128 24.390 -8.681 12.259 0.002 +ATOM 246 CB VAL A 128 23.018 -8.554 11.991 0.003 +ATOM 247 CA ARG A 129 25.129 -12.073 13.810 0.004 +ATOM 248 CB ARG A 129 24.307 -14.585 12.353 0.000 +ATOM 249 CA ASP A 130 28.713 -11.195 14.620 0.018 +ATOM 250 CB ASP A 130 29.681 -12.216 13.679 0.003 +ATOM 251 CA ALA A 131 28.120 -7.474 15.067 0.012 +ATOM 252 CB ALA A 131 27.691 -7.045 14.655 0.023 +ATOM 253 CA GLU A 132 26.051 -8.099 18.253 0.012 +ATOM 254 CB GLU A 132 23.892 -9.091 17.985 0.019 +ATOM 255 CA ALA A 133 28.437 -10.869 19.363 0.006 +ATOM 256 CB ALA A 133 28.622 -11.492 18.989 0.005 +ATOM 257 CA ASN A 134 31.226 -8.347 19.507 0.010 +ATOM 258 CB ASN A 134 31.940 -9.365 18.467 0.002 +ATOM 259 CA ALA A 135 28.956 -5.438 20.438 0.003 +ATOM 260 CB ALA A 135 28.240 -5.467 20.680 0.011 +ATOM 261 CA GLU A 136 30.964 -4.635 23.605 0.005 +ATOM 262 CB GLU A 136 31.352 -6.407 25.165 0.004 +ATOM 263 CA ALA A 137 34.210 -5.481 21.778 0.005 +ATOM 264 CB ALA A 137 34.395 -6.152 21.447 0.010 +ATOM 265 CA ASP A 138 33.372 -2.744 19.368 0.003 +ATOM 266 CB ASP A 138 32.749 -3.629 18.018 0.002 +ATOM 267 CA ARG A 139 32.542 -0.542 22.337 0.004 +ATOM 268 CB ARG A 139 30.615 0.528 24.365 0.001 +ATOM 269 CA LYS A 140 36.060 -1.047 23.689 0.001 +ATOM 270 CB LYS A 140 36.387 -2.415 25.823 0.004 +ATOM 271 CA PHE A 141 37.703 -1.068 20.235 0.008 +ATOM 272 CB PHE A 141 38.104 -0.337 18.077 0.002 +ATOM 273 CA GLU A 142 36.324 2.471 19.587 0.005 +ATOM 274 CB GLU A 142 34.004 2.952 19.918 0.000 +ATOM 275 CA GLU A 143 36.812 3.344 23.230 0.004 +ATOM 276 CB GLU A 143 36.259 2.749 25.301 0.007 +ATOM 277 CA LEU A 144 40.529 3.236 22.586 0.003 +ATOM 278 CB LEU A 144 41.860 1.854 22.201 0.001 +ATOM 279 CA VAL A 145 40.106 4.977 19.223 0.002 +ATOM 280 CB VAL A 145 39.958 4.586 17.855 0.003 +ATOM 281 CA GLN A 146 38.626 8.102 20.813 0.008 +ATOM 282 CB GLN A 146 36.880 9.133 21.745 0.001 +ATOM 283 CA THR A 147 40.910 7.961 23.792 0.002 +ATOM 284 CB THR A 147 41.640 7.064 24.558 0.005 +ATOM 285 CA ARG A 148 44.109 7.994 21.736 0.006 +ATOM 286 CB ARG A 148 44.479 6.196 19.260 0.016 +ATOM 287 CA ASN A 149 42.585 10.192 19.046 0.006 +ATOM 288 CB ASN A 149 41.971 9.549 17.614 0.002 +ATOM 289 CA GLN A 150 42.361 12.909 21.678 0.001 +ATOM 290 CB GLN A 150 40.594 12.410 22.914 0.003 +ATOM 291 CA GLY A 151 45.988 12.368 22.503 0.003 +ATOM 292 CA ASP A 152 47.088 12.760 18.902 0.003 +ATOM 293 CB ASP A 152 47.190 12.364 17.257 0.005 +ATOM 294 CA HIS A 153 45.336 16.136 18.964 0.003 +ATOM 295 CB HIS A 153 44.056 17.748 19.419 0.003 +ATOM 296 CA LEU A 154 47.111 16.779 22.252 0.005 +ATOM 297 CB LEU A 154 46.944 16.341 24.137 0.008 +ATOM 298 CA LEU A 155 50.391 15.644 20.742 0.001 +ATOM 299 CB LEU A 155 51.680 14.250 20.272 0.004 +ATOM 300 CA HIS A 156 49.824 17.704 17.597 0.001 +ATOM 301 CB HIS A 156 49.448 17.944 15.540 0.002 +ATOM 302 CA SER A 157 48.528 20.698 19.496 0.001 +ATOM 303 CB SER A 157 47.402 20.733 19.732 0.005 +ATOM 304 CA THR A 158 51.318 20.633 22.065 0.007 +ATOM 305 CB THR A 158 51.706 20.845 23.406 0.008 +ATOM 306 CA ARG A 159 54.074 19.711 19.616 0.005 +ATOM 307 CB ARG A 159 55.212 17.044 19.064 0.000 +ATOM 308 CA LYS A 160 53.910 23.095 17.868 0.009 +ATOM 309 CB LYS A 160 51.362 23.849 17.144 0.021 +ATOM 310 CA GLN A 161 52.265 24.926 20.730 0.004 +ATOM 311 CB GLN A 161 50.219 24.768 21.695 0.003 +ATOM 312 CA VAL A 162 55.477 24.771 22.673 0.015 +ATOM 313 CB VAL A 162 56.283 23.624 22.894 0.021 +ATOM 314 CA GLU A 163 57.512 25.687 19.561 0.011 +ATOM 315 CB GLU A 163 57.199 25.571 17.232 0.019 +ATOM 316 CA GLU A 164 55.429 28.844 19.096 0.002 +ATOM 317 CB GLU A 164 53.254 29.458 18.629 0.023 +ATOM 318 CA ALA A 165 56.118 29.692 22.760 0.004 +ATOM 319 CB ALA A 165 55.941 29.267 23.355 0.006 +ATOM 320 CA GLY A 166 59.833 29.536 21.955 0.002 +ATOM 321 CA ASP A 167 61.677 31.790 24.380 0.001 +ATOM 322 CB ASP A 167 63.091 32.319 23.573 0.001 +ATOM 323 CA LYS A 168 58.412 32.497 26.170 0.000 +ATOM 324 CB LYS A 168 56.573 33.736 24.947 0.004 +ATOM 325 CA LEU A 169 58.449 29.023 27.719 0.001 +ATOM 326 CB LEU A 169 57.814 27.226 27.228 0.002 +ATOM 327 CA PRO A 170 60.527 28.096 30.800 0.006 +ATOM 328 CB PRO A 170 59.528 28.728 31.457 0.009 +ATOM 329 CA ALA A 171 63.353 25.623 30.161 0.009 +ATOM 330 CB ALA A 171 64.076 25.730 30.232 0.018 +ATOM 331 CA ASP A 172 62.276 23.696 33.225 0.001 +ATOM 332 CB ASP A 172 62.910 24.169 34.738 0.002 +ATOM 333 CA ASP A 173 58.807 23.594 31.755 0.002 +ATOM 334 CB ASP A 173 57.964 24.920 32.435 0.002 +ATOM 335 CA LYS A 174 60.035 22.824 28.253 0.001 +ATOM 336 CB LYS A 174 61.129 23.178 26.005 0.000 +ATOM 337 CA THR A 175 62.050 19.869 29.473 0.001 +ATOM 338 CB THR A 175 63.249 19.858 30.165 0.001 +ATOM 339 CA ALA A 176 59.134 18.184 31.240 0.001 +ATOM 340 CB ALA A 176 58.845 18.459 31.902 0.002 +ATOM 341 CA ILE A 177 56.791 18.693 28.278 0.001 +ATOM 342 CB ILE A 177 56.223 20.215 29.057 0.005 +ATOM 343 CA GLU A 178 59.318 17.355 25.791 0.000 +ATOM 344 CB GLU A 178 60.330 18.821 24.448 0.006 +ATOM 345 CA SER A 179 59.687 14.244 27.890 0.001 +ATOM 346 CB SER A 179 60.444 14.249 28.747 0.008 +ATOM 347 CA ALA A 180 55.908 14.022 28.229 0.002 +ATOM 348 CB ALA A 180 55.500 14.466 28.647 0.004 +ATOM 349 CA LEU A 181 55.458 14.472 24.476 0.002 +ATOM 350 CB LEU A 181 55.099 16.241 23.770 0.002 +ATOM 351 CA THR A 182 57.948 11.713 23.753 0.008 +ATOM 352 CB THR A 182 59.351 11.697 23.794 0.002 +ATOM 353 CA ALA A 183 56.196 9.372 26.131 0.005 +ATOM 354 CB ALA A 183 56.157 9.477 26.860 0.005 +ATOM 355 CA LEU A 184 52.851 10.243 24.552 0.002 +ATOM 356 CB LEU A 184 51.218 11.308 24.444 0.004 +ATOM 357 CA GLU A 185 54.252 9.510 21.123 0.004 +ATOM 358 CB GLU A 185 55.494 10.208 19.379 0.003 +ATOM 359 CA THR A 186 55.408 6.145 22.371 0.001 +ATOM 360 CB THR A 186 56.554 5.746 23.056 0.001 +ATOM 361 CA ALA A 187 52.067 5.667 24.130 0.001 +ATOM 362 CB ALA A 187 51.812 6.077 24.708 0.011 +ATOM 363 CA LEU A 188 50.288 6.437 20.881 0.001 +ATOM 364 CB LEU A 188 49.578 8.215 20.623 0.001 +ATOM 365 CA LYS A 189 52.143 3.630 19.093 0.001 +ATOM 366 CB LYS A 189 54.283 4.542 18.034 0.000 +ATOM 367 CA GLY A 190 50.487 0.902 21.135 0.000 +ATOM 368 CA GLU A 191 47.166 -0.536 22.313 0.005 +ATOM 369 CB GLU A 191 46.643 -1.430 20.289 0.003 +ATOM 370 CA ASP A 192 46.844 0.351 26.012 0.001 +ATOM 371 CB ASP A 192 47.569 0.106 27.544 0.002 +ATOM 372 CA LYS A 193 44.243 3.071 26.529 0.001 +ATOM 373 CB LYS A 193 41.834 3.428 27.108 0.000 +ATOM 374 CA ALA A 194 45.261 3.447 30.146 0.001 +ATOM 375 CB ALA A 194 45.229 2.908 30.660 0.001 +ATOM 376 CA ALA A 195 48.875 4.060 29.095 0.001 +ATOM 377 CB ALA A 195 49.301 3.561 28.733 0.006 +ATOM 378 CA ILE A 196 47.726 6.677 26.620 0.002 +ATOM 379 CB ILE A 196 47.205 5.989 25.061 0.006 +ATOM 380 CA GLU A 197 45.424 8.153 29.232 0.002 +ATOM 381 CB GLU A 197 43.447 7.219 29.608 0.004 +ATOM 382 CA ALA A 198 48.152 7.777 31.842 0.001 +ATOM 383 CB ALA A 198 48.543 7.159 31.972 0.022 +ATOM 384 CA LYS A 199 50.638 9.723 29.709 0.006 +ATOM 385 CB LYS A 199 52.470 8.240 28.638 0.001 +ATOM 386 CA MET A 200 48.006 12.222 28.568 0.001 +ATOM 387 CB MET A 200 46.401 11.746 27.201 0.002 +ATOM 388 CA GLN A 201 47.540 13.266 32.162 0.002 +ATOM 389 CB GLN A 201 46.999 12.068 33.980 0.002 +ATOM 390 CA GLU A 202 51.320 13.439 32.522 0.003 +ATOM 391 CB GLU A 202 53.432 12.699 32.248 0.003 +ATOM 392 CA LEU A 203 51.238 15.933 29.666 0.001 +ATOM 393 CB LEU A 203 51.191 15.758 27.738 0.005 +ATOM 394 CA ALA A 204 48.353 17.666 31.409 0.002 +ATOM 395 CB ALA A 204 47.697 17.379 31.542 0.007 +ATOM 396 CA GLN A 205 50.287 17.507 34.666 0.002 +ATOM 397 CB GLN A 205 49.661 15.823 35.981 0.001 +ATOM 398 CA VAL A 206 53.099 19.637 33.244 0.002 +ATOM 399 CB VAL A 206 53.877 18.519 32.857 0.006 +ATOM 400 CA SER A 207 51.777 21.986 30.527 0.007 +ATOM 401 CB SER A 207 51.583 21.196 29.682 0.003 +ATOM 402 CA GLN A 208 50.222 24.489 32.915 0.000 +ATOM 403 CB GLN A 208 49.401 24.781 34.966 0.002 +ATOM 404 CA LYS A 209 52.608 27.325 31.969 0.002 +ATOM 405 CB LYS A 209 54.008 29.455 32.041 0.001 +ATOM 406 CA LEU A 210 52.418 26.483 28.289 0.001 +ATOM 407 CB LEU A 210 52.435 25.691 26.524 0.010 +ATOM 408 CA MET A 211 48.645 26.669 28.433 0.000 +ATOM 409 CB MET A 211 48.070 24.622 27.945 0.002 +ATOM 410 CA GLU A 212 48.937 30.067 30.036 0.002 +ATOM 411 CB GLU A 212 50.248 31.373 31.255 0.002 +ATOM 412 CA ILE A 213 51.245 31.043 27.216 0.006 +ATOM 413 CB ILE A 213 52.981 31.086 27.571 0.002 +ATOM 414 CA ALA A 214 49.152 29.227 24.614 0.004 +ATOM 415 CB ALA A 214 49.058 28.495 24.619 0.008 +ATOM 416 CA GLN A 215 45.943 30.900 25.775 0.005 +ATOM 417 CB GLN A 215 44.618 31.952 27.220 0.001 +TER +ATOM 418 CA ASN B 1 35.982 16.924 12.741 0.002 +ATOM 419 CB ASN B 1 35.908 18.454 13.437 0.001 +ATOM 420 CA ARG B 2 36.800 13.308 11.862 0.006 +ATOM 421 CB ARG B 2 35.881 11.000 13.550 0.002 +ATOM 422 CA LEU B 3 40.141 12.820 10.105 0.010 +ATOM 423 CB LEU B 3 41.228 14.078 11.174 0.013 +ATOM 424 CA LEU B 4 40.456 9.890 7.671 0.005 +ATOM 425 CB LEU B 4 38.703 9.410 8.514 0.012 +ATOM 426 CA LEU B 5 43.956 8.914 6.476 0.001 +ATOM 427 CB LEU B 5 44.770 7.684 7.698 0.003 +ATOM 428 CA THR B 6 46.299 8.574 3.519 0.003 +ATOM 429 CB THR B 6 47.238 9.450 3.058 0.012 +ATOM 430 CA GLY B 7 47.298 5.420 1.661 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.00 ENERGY -3.31048E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ASP 91 0 +SHEET 2 B7 2 ILE 95 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.004 +ATOM 2 CB VAL A 1 2.674 0.780 -0.228 0.009 +ATOM 3 CA LEU A 2 3.766 -3.764 0.000 0.009 +ATOM 4 CB LEU A 2 3.068 -5.290 -0.971 0.000 +ATOM 5 CA LEU A 3 7.573 -3.849 0.409 0.008 +ATOM 6 CB LEU A 3 8.178 -4.669 -1.369 0.001 +ATOM 7 CA LEU A 4 10.194 -1.064 0.320 0.002 +ATOM 8 CB LEU A 4 9.903 0.037 1.852 0.000 +ATOM 9 CA ASP A 5 13.644 -1.424 -1.275 0.002 +ATOM 10 CB ASP A 5 13.480 -0.894 -2.882 0.005 +ATOM 11 CA VAL A 6 16.062 -1.004 1.643 0.009 +ATOM 12 CB VAL A 6 15.271 -1.438 2.713 0.001 +ATOM 13 CA THR A 7 19.842 -1.045 2.273 0.002 +ATOM 14 CB THR A 7 20.510 0.074 2.774 0.008 +ATOM 15 CA PRO A 8 20.342 -4.077 4.539 0.002 +ATOM 16 CB PRO A 8 20.826 -4.652 3.449 0.002 +ATOM 17 CA LEU A 9 23.718 -3.105 6.003 0.002 +ATOM 18 CB LEU A 9 24.773 -4.721 6.270 0.010 +ATOM 19 CA SER A 10 25.397 0.183 6.889 0.006 +ATOM 20 CB SER A 10 25.379 0.347 8.035 0.007 +ATOM 21 CA LEU A 11 27.376 1.995 4.157 0.003 +ATOM 22 CB LEU A 11 26.424 1.498 2.531 0.001 +ATOM 23 CA GLY A 12 30.773 3.226 5.260 0.003 +ATOM 24 CA ILE A 13 34.117 5.080 5.461 0.002 +ATOM 25 CB ILE A 13 33.477 6.434 6.393 0.004 +ATOM 26 CA GLU A 14 37.440 4.455 7.208 0.003 +ATOM 27 CB GLU A 14 39.126 3.062 7.376 0.002 +ATOM 28 CA THR A 15 38.985 5.991 10.383 0.002 +ATOM 29 CB THR A 15 38.700 6.215 11.814 0.000 +ATOM 30 CA MET A 16 42.413 7.224 11.646 0.001 +ATOM 31 CB MET A 16 42.870 9.118 12.476 0.002 +ATOM 32 CA GLY A 17 42.989 4.081 13.692 0.001 +ATOM 33 CA GLY A 18 40.511 1.710 12.137 0.002 +ATOM 34 CA VAL A 19 36.841 2.665 12.594 0.002 +ATOM 35 CB VAL A 19 36.311 3.416 13.691 0.003 +ATOM 36 CA MET A 20 34.165 2.669 9.863 0.003 +ATOM 37 CB MET A 20 32.350 1.778 9.242 0.005 +ATOM 38 CA THR A 21 32.011 5.779 10.497 0.001 +ATOM 39 CB THR A 21 30.942 6.449 11.283 0.008 +ATOM 40 CA THR A 22 28.771 5.182 8.627 0.000 +ATOM 41 CB THR A 22 27.663 4.616 9.263 0.002 +ATOM 42 CA LEU A 23 27.226 7.579 6.127 0.001 +ATOM 43 CB LEU A 23 28.744 8.560 5.366 0.000 +ATOM 44 CA ILE A 24 24.362 5.205 5.305 0.000 +ATOM 45 CB ILE A 24 23.819 5.493 3.628 0.002 +ATOM 46 CA ALA A 25 22.443 3.483 8.153 0.002 +ATOM 47 CB ALA A 25 22.134 3.974 8.620 0.004 +ATOM 48 CA LYS A 26 20.764 0.107 8.634 0.001 +ATOM 49 CB LYS A 26 20.734 -1.964 10.081 0.001 +ATOM 50 CA ASN A 27 17.470 -0.573 6.884 0.003 +ATOM 51 CB ASN A 27 17.196 -1.818 7.980 0.006 +ATOM 52 CA THR A 28 17.490 2.806 5.158 0.001 +ATOM 53 CB THR A 28 18.465 3.790 5.405 0.006 +ATOM 54 CA THR A 29 15.209 3.321 2.188 0.002 +ATOM 55 CB THR A 29 13.872 3.591 2.454 0.004 +ATOM 56 CA ILE A 30 16.755 3.736 -1.289 0.001 +ATOM 57 CB ILE A 30 17.763 2.380 -1.824 0.002 +ATOM 58 CA PRO A 31 16.706 7.049 -3.108 0.000 +ATOM 59 CB PRO A 31 15.729 6.773 -3.993 0.001 +ATOM 60 CA THR A 32 19.279 8.368 -0.624 0.001 +ATOM 61 CB THR A 32 19.414 7.589 0.543 0.009 +ATOM 62 CA LYS A 33 21.832 11.154 -0.597 0.003 +ATOM 63 CB LYS A 33 22.721 12.835 -2.295 0.002 +ATOM 64 CA HIS A 34 23.843 11.360 2.620 0.004 +ATOM 65 CB HIS A 34 22.418 10.273 3.736 0.013 +ATOM 66 CA SER A 35 26.785 13.616 3.470 0.005 +ATOM 67 CB SER A 35 26.689 14.355 2.565 0.002 +ATOM 68 CA GLN A 36 29.724 14.071 5.861 0.004 +ATOM 69 CB GLN A 36 30.050 13.103 7.805 0.001 +ATOM 70 CA VAL A 37 32.609 16.535 6.546 0.001 +ATOM 71 CB VAL A 37 32.950 17.953 6.367 0.001 +ATOM 72 CA PHE A 38 35.894 14.691 7.359 0.000 +ATOM 73 CB PHE A 38 34.820 12.904 6.488 0.004 +ATOM 74 CA SER A 39 39.477 16.011 7.193 0.004 +ATOM 75 CB SER A 39 39.830 17.133 7.215 0.003 +ATOM 76 CA THR A 40 43.084 15.061 6.426 0.004 +ATOM 77 CB THR A 40 44.004 15.945 5.890 0.003 +ATOM 78 CA ALA A 41 44.933 13.783 9.493 0.000 +ATOM 79 CB ALA A 41 44.898 13.025 9.488 0.005 +ATOM 80 CA GLU A 42 48.370 15.417 9.094 0.001 +ATOM 81 CB GLU A 42 49.796 13.763 8.108 0.003 +ATOM 82 CA ASP A 43 50.557 18.452 8.213 0.002 +ATOM 83 CB ASP A 43 50.605 19.017 9.796 0.000 +ATOM 84 CA ASN A 44 50.783 18.416 4.443 0.007 +ATOM 85 CB ASN A 44 52.106 19.166 3.670 0.003 +ATOM 86 CA GLN A 45 48.594 15.366 3.842 0.002 +ATOM 87 CB GLN A 45 47.471 13.627 4.627 0.006 +ATOM 88 CA SER A 46 49.104 15.745 0.089 0.006 +ATOM 89 CB SER A 46 49.626 15.687 -0.963 0.001 +ATOM 90 CA ALA A 47 46.286 13.453 -1.057 0.002 +ATOM 91 CB ALA A 47 46.436 13.552 -1.788 0.000 +ATOM 92 CA VAL A 48 45.376 9.731 -1.104 0.001 +ATOM 93 CB VAL A 48 44.726 10.238 0.014 0.007 +ATOM 94 CA SER A 49 42.649 7.644 0.579 0.001 +ATOM 95 CB SER A 49 43.220 6.762 1.038 0.006 +ATOM 96 CA ILE A 50 39.135 6.187 0.589 0.005 +ATOM 97 CB ILE A 50 38.020 7.483 0.116 0.001 +ATOM 98 CA HIS A 51 38.118 2.596 1.471 0.001 +ATOM 99 CB HIS A 51 38.606 0.990 2.624 0.002 +ATOM 100 CA VAL A 52 34.362 1.859 1.244 0.001 +ATOM 101 CB VAL A 52 33.307 2.430 0.419 0.005 +ATOM 102 CA LEU A 53 32.772 -0.602 3.729 0.004 +ATOM 103 CB LEU A 53 34.222 -1.150 4.894 0.002 +ATOM 104 CA GLN A 54 29.371 -2.316 3.814 0.002 +ATOM 105 CB GLN A 54 27.944 -3.777 2.963 0.001 +ATOM 106 CA GLY A 55 28.514 -2.684 7.510 0.001 +ATOM 107 CA GLU A 56 27.824 -3.317 11.239 0.004 +ATOM 108 CB GLU A 56 25.618 -2.978 11.093 0.009 +ATOM 109 CA ARG A 57 31.356 -3.520 12.686 0.002 +ATOM 110 CB ARG A 57 32.233 -6.115 13.902 0.002 +ATOM 111 CA LYS A 58 33.173 -0.523 14.166 0.001 +ATOM 112 CB LYS A 58 31.260 -0.361 15.908 0.002 +ATOM 113 CA ARG A 59 36.538 -2.159 13.400 0.004 +ATOM 114 CB ARG A 59 38.652 -3.681 14.915 0.003 +ATOM 115 CA ALA A 60 36.711 -1.316 9.701 0.005 +ATOM 116 CB ALA A 60 37.134 -0.781 9.406 0.008 +ATOM 117 CA ALA A 61 38.626 -4.489 8.972 0.003 +ATOM 118 CB ALA A 61 39.250 -4.365 9.328 0.006 +ATOM 119 CA ASP A 62 35.677 -6.521 10.228 0.004 +ATOM 120 CB ASP A 62 36.108 -6.624 11.888 0.002 +ATOM 121 CA ASN A 63 33.374 -4.957 7.648 0.003 +ATOM 122 CB ASN A 63 32.735 -3.649 8.490 0.005 +ATOM 123 CA LYS A 64 33.348 -5.865 3.951 0.003 +ATOM 124 CB LYS A 64 32.444 -6.979 1.820 0.003 +ATOM 125 CA SER A 65 35.438 -3.504 1.850 0.003 +ATOM 126 CB SER A 65 36.538 -3.586 1.544 0.001 +ATOM 127 CA LEU A 66 33.442 -2.585 -1.264 0.002 +ATOM 128 CB LEU A 66 31.600 -2.571 -0.644 0.004 +ATOM 129 CA GLY A 67 36.298 -0.730 -2.926 0.001 +ATOM 130 CA GLN A 68 39.108 1.842 -2.769 0.002 +ATOM 131 CB GLN A 68 40.871 1.889 -1.420 0.009 +ATOM 132 CA PHE A 69 39.395 5.544 -3.610 0.003 +ATOM 133 CB PHE A 69 37.787 6.972 -4.377 0.002 +ATOM 134 CA ASN A 70 41.929 8.369 -4.100 0.003 +ATOM 135 CB ASN A 70 43.348 7.513 -3.717 0.004 +ATOM 136 CA LEU A 71 41.444 12.066 -4.604 0.001 +ATOM 137 CB LEU A 71 40.533 13.677 -4.021 0.001 +ATOM 138 CA ASP A 72 44.738 13.936 -4.821 0.006 +ATOM 139 CB ASP A 72 45.517 13.443 -6.212 0.003 +ATOM 140 CA GLY A 73 46.058 17.497 -5.001 0.003 +ATOM 141 CA ILE A 74 45.391 19.089 -1.613 0.003 +ATOM 142 CB ILE A 74 46.274 18.643 -0.095 0.003 +ATOM 143 CA ASN A 75 47.064 22.507 -1.136 0.005 +ATOM 144 CB ASN A 75 46.312 23.107 -2.525 0.004 +ATOM 145 CA PRO A 76 49.324 22.330 1.876 0.005 +ATOM 146 CB PRO A 76 50.111 22.926 0.937 0.004 +ATOM 147 CA ALA A 77 47.351 22.928 5.049 0.001 +ATOM 148 CB ALA A 77 46.611 22.856 4.928 0.004 +ATOM 149 CA PRO A 78 47.588 22.126 8.790 0.004 +ATOM 150 CB PRO A 78 47.298 23.472 8.858 0.005 +ATOM 151 CA ARG A 79 45.876 19.058 10.223 0.001 +ATOM 152 CB ARG A 79 45.871 17.158 12.516 0.002 +ATOM 153 CA GLY A 80 42.051 19.077 10.320 0.009 +ATOM 154 CA MET A 81 41.572 22.105 8.056 0.004 +ATOM 155 CB MET A 81 42.513 23.872 8.730 0.008 +ATOM 156 CA PRO A 82 40.821 20.624 4.583 0.004 +ATOM 157 CB PRO A 82 42.185 20.471 4.537 0.006 +ATOM 158 CA GLN A 83 37.131 19.874 4.447 0.006 +ATOM 159 CB GLN A 83 36.399 21.954 4.200 0.003 +ATOM 160 CA ILE A 84 36.585 17.653 1.452 0.004 +ATOM 161 CB ILE A 84 37.942 16.508 1.153 0.004 +ATOM 162 CA GLU A 85 32.934 16.888 0.805 0.003 +ATOM 163 CB GLU A 85 30.925 17.726 0.304 0.001 +ATOM 164 CA VAL A 86 31.236 13.470 0.752 0.002 +ATOM 165 CB VAL A 86 31.798 12.262 0.300 0.004 +ATOM 166 CA THR A 87 27.983 12.003 -0.652 0.001 +ATOM 167 CB THR A 87 27.306 12.963 -1.484 0.002 +ATOM 168 CA PHE A 88 27.100 8.296 -0.391 0.001 +ATOM 169 CB PHE A 88 28.587 6.988 0.649 0.002 +ATOM 170 CA ASP A 89 24.356 8.405 -3.000 0.003 +ATOM 171 CB ASP A 89 23.754 9.366 -4.306 0.001 +ATOM 172 CA ILE A 90 22.202 5.355 -3.832 0.002 +ATOM 173 CB ILE A 90 22.309 4.085 -2.567 0.003 +ATOM 174 CA ASP A 91 19.937 5.733 -6.866 0.002 +ATOM 175 CB ASP A 91 20.707 5.180 -8.250 0.001 +ATOM 176 CA ALA A 92 16.672 3.980 -7.702 0.000 +ATOM 177 CB ALA A 92 16.138 4.248 -8.142 0.001 +ATOM 178 CA ASP A 93 18.417 1.202 -9.599 0.007 +ATOM 179 CB ASP A 93 18.568 1.728 -11.197 0.005 +ATOM 180 CA GLY A 94 20.331 0.241 -6.472 0.011 +ATOM 181 CA ILE A 95 23.479 2.090 -7.520 0.002 +ATOM 182 CB ILE A 95 23.829 1.841 -9.257 0.003 +ATOM 183 CA LEU A 96 26.071 3.306 -4.998 0.001 +ATOM 184 CB LEU A 96 27.028 3.277 -3.285 0.001 +ATOM 185 CA HIS A 97 27.839 6.467 -6.137 0.000 +ATOM 186 CB HIS A 97 26.727 6.680 -7.903 0.000 +ATOM 187 CA VAL A 98 30.705 7.853 -4.084 0.001 +ATOM 188 CB VAL A 98 31.527 7.295 -3.027 0.001 +ATOM 189 CA SER A 99 32.242 11.316 -4.534 0.005 +ATOM 190 CB SER A 99 31.658 12.096 -5.152 0.015 +ATOM 191 CA ALA A 100 35.089 13.705 -3.602 0.010 +ATOM 192 CB ALA A 100 35.648 13.830 -4.035 0.008 +ATOM 193 CA LYS A 101 35.452 17.447 -3.077 0.009 +ATOM 194 CB LYS A 101 33.415 18.429 -4.226 0.003 +ATOM 195 CA ASP A 102 36.167 21.169 -3.557 0.003 +ATOM 196 CB ASP A 102 36.935 22.658 -3.908 0.000 +ATOM 197 CA LYS A 103 35.816 23.608 -0.678 0.002 +ATOM 198 CB LYS A 103 33.995 22.186 0.500 0.004 +ATOM 199 CA ASN A 104 39.330 24.627 -1.656 0.004 +ATOM 200 CB ASN A 104 40.949 24.858 -1.670 0.002 +ATOM 201 CA SER A 105 40.545 23.123 -4.996 0.001 +ATOM 202 CB SER A 105 41.369 22.545 -5.595 0.028 +ATOM 203 CA GLY A 106 37.888 21.937 -7.449 0.000 +ATOM 204 CA LYS A 107 38.868 18.248 -7.358 0.001 +ATOM 205 CB LYS A 107 41.309 18.518 -7.965 0.004 +ATOM 206 CA GLU A 108 36.230 15.574 -8.019 0.001 +ATOM 207 CB GLU A 108 34.066 15.065 -7.654 0.002 +ATOM 208 CA GLN A 109 36.877 11.839 -7.535 0.000 +ATOM 209 CB GLN A 109 38.902 11.282 -8.433 0.004 +ATOM 210 CA LYS A 110 34.183 9.259 -8.356 0.001 +ATOM 211 CB LYS A 110 31.905 10.145 -8.939 0.003 +ATOM 212 CA ILE A 111 33.589 5.615 -7.430 0.000 +ATOM 213 CB ILE A 111 34.119 4.597 -6.032 0.006 +ATOM 214 CA THR A 112 30.492 3.754 -8.606 0.003 +ATOM 215 CB THR A 112 29.744 4.279 -9.700 0.002 +ATOM 216 CA ILE A 113 29.318 0.379 -7.266 0.002 +ATOM 217 CB ILE A 113 30.133 0.432 -5.654 0.004 +ATOM 218 CA LYS A 114 26.811 -2.090 -8.705 0.003 +ATOM 219 CB LYS A 114 28.029 -3.790 -10.154 0.003 +ATOM 220 CA ALA A 115 23.768 -3.022 -6.620 0.002 +ATOM 221 CB ALA A 115 23.212 -2.686 -6.973 0.006 +ATOM 222 CA SER A 116 24.784 -6.656 -6.612 0.001 +ATOM 223 CB SER A 116 25.176 -7.025 -7.635 0.008 +ATOM 224 CA SER A 117 28.129 -5.809 -4.998 0.002 +ATOM 225 CB SER A 117 28.834 -5.134 -5.635 0.014 +ATOM 226 CA GLY A 118 28.360 -6.213 -1.219 0.001 +ATOM 227 CA LEU A 119 27.620 -9.177 1.041 0.003 +ATOM 228 CB LEU A 119 28.349 -8.922 2.853 0.000 +ATOM 229 CA ASN A 120 25.177 -11.857 0.074 0.003 +ATOM 230 CB ASN A 120 25.518 -13.474 0.227 0.002 +ATOM 231 CA GLU A 121 22.158 -12.026 2.427 0.003 +ATOM 232 CB GLU A 121 20.229 -13.036 1.314 0.002 +ATOM 233 CA ASP A 122 23.655 -14.968 4.387 0.000 +ATOM 234 CB ASP A 122 23.062 -16.455 3.846 0.005 +ATOM 235 CA GLU A 123 26.749 -12.932 4.864 0.001 +ATOM 236 CB GLU A 123 27.959 -13.198 3.026 0.002 +ATOM 237 CA ILE A 124 24.588 -9.880 5.479 0.001 +ATOM 238 CB ILE A 124 23.205 -9.475 4.437 0.000 +ATOM 239 CA GLN A 125 22.941 -11.785 8.360 0.001 +ATOM 240 CB GLN A 125 21.587 -13.709 8.059 0.011 +ATOM 241 CA LYS A 126 26.344 -12.971 9.434 0.002 +ATOM 242 CB LYS A 126 28.650 -13.968 9.382 0.001 +ATOM 243 CA MET A 127 27.147 -9.264 9.574 0.001 +ATOM 244 CB MET A 127 29.367 -9.537 9.500 0.003 +ATOM 245 CA VAL A 128 24.394 -8.724 12.233 0.004 +ATOM 246 CB VAL A 128 23.028 -8.599 11.959 0.010 +ATOM 247 CA ARG A 129 25.137 -12.128 13.753 0.001 +ATOM 248 CB ARG A 129 24.314 -14.634 12.295 0.000 +ATOM 249 CA ASP A 130 28.722 -11.262 14.576 0.004 +ATOM 250 CB ASP A 130 29.686 -12.276 13.628 0.003 +ATOM 251 CA ALA A 131 28.132 -7.537 15.018 0.005 +ATOM 252 CB ALA A 131 27.695 -7.098 14.614 0.004 +ATOM 253 CA GLU A 132 26.056 -8.169 18.221 0.004 +ATOM 254 CB GLU A 132 23.889 -9.169 17.947 0.001 +ATOM 255 CA ALA A 133 28.448 -10.950 19.335 0.002 +ATOM 256 CB ALA A 133 28.632 -11.565 18.937 0.006 +ATOM 257 CA ASN A 134 31.233 -8.419 19.472 0.000 +ATOM 258 CB ASN A 134 31.949 -9.438 18.424 0.003 +ATOM 259 CA ALA A 135 28.953 -5.529 20.405 0.007 +ATOM 260 CB ALA A 135 28.241 -5.554 20.650 0.004 +ATOM 261 CA GLU A 136 30.977 -4.721 23.590 0.008 +ATOM 262 CB GLU A 136 31.361 -6.510 25.142 0.004 +ATOM 263 CA ALA A 137 34.219 -5.576 21.760 0.003 +ATOM 264 CB ALA A 137 34.395 -6.234 21.416 0.015 +ATOM 265 CA ASP A 138 33.385 -2.823 19.357 0.000 +ATOM 266 CB ASP A 138 32.755 -3.702 18.007 0.002 +ATOM 267 CA ARG A 139 32.546 -0.622 22.338 0.004 +ATOM 268 CB ARG A 139 30.621 0.430 24.364 0.002 +ATOM 269 CA LYS A 140 36.064 -1.142 23.685 0.005 +ATOM 270 CB LYS A 140 36.399 -2.521 25.809 0.001 +ATOM 271 CA PHE A 141 37.709 -1.152 20.229 0.001 +ATOM 272 CB PHE A 141 38.107 -0.409 18.079 0.004 +ATOM 273 CA GLU A 142 36.342 2.394 19.600 0.002 +ATOM 274 CB GLU A 142 34.011 2.871 19.928 0.002 +ATOM 275 CA GLU A 143 36.813 3.253 23.243 0.001 +ATOM 276 CB GLU A 143 36.259 2.644 25.308 0.008 +ATOM 277 CA LEU A 144 40.530 3.145 22.595 0.000 +ATOM 278 CB LEU A 144 41.866 1.763 22.206 0.001 +ATOM 279 CA VAL A 145 40.114 4.908 19.248 0.001 +ATOM 280 CB VAL A 145 39.968 4.519 17.875 0.004 +ATOM 281 CA GLN A 146 38.634 8.012 20.845 0.000 +ATOM 282 CB GLN A 146 36.888 9.044 21.779 0.005 +ATOM 283 CA THR A 147 40.914 7.854 23.827 0.001 +ATOM 284 CB THR A 147 41.642 6.962 24.583 0.013 +ATOM 285 CA ARG A 148 44.116 7.911 21.768 0.000 +ATOM 286 CB ARG A 148 44.486 6.110 19.276 0.002 +ATOM 287 CA ASN A 149 42.583 10.121 19.092 0.002 +ATOM 288 CB ASN A 149 41.975 9.477 17.655 0.005 +ATOM 289 CA GLN A 150 42.372 12.824 21.736 0.003 +ATOM 290 CB GLN A 150 40.601 12.318 22.968 0.004 +ATOM 291 CA GLY A 151 45.994 12.277 22.552 0.006 +ATOM 292 CA ASP A 152 47.089 12.688 18.963 0.000 +ATOM 293 CB ASP A 152 47.194 12.299 17.311 0.004 +ATOM 294 CA HIS A 153 45.354 16.061 19.025 0.004 +ATOM 295 CB HIS A 153 44.062 17.668 19.485 0.004 +ATOM 296 CA LEU A 154 47.111 16.694 22.317 0.001 +ATOM 297 CB LEU A 154 46.956 16.239 24.196 0.002 +ATOM 298 CA LEU A 155 50.394 15.566 20.805 0.003 +ATOM 299 CB LEU A 155 51.681 14.172 20.329 0.003 +ATOM 300 CA HIS A 156 49.832 17.628 17.671 0.004 +ATOM 301 CB HIS A 156 49.453 17.877 15.614 0.003 +ATOM 302 CA SER A 157 48.532 20.619 19.575 0.003 +ATOM 303 CB SER A 157 47.402 20.653 19.811 0.001 +ATOM 304 CA THR A 158 51.327 20.539 22.149 0.002 +ATOM 305 CB THR A 158 51.717 20.749 23.496 0.003 +ATOM 306 CA ARG A 159 54.083 19.625 19.697 0.001 +ATOM 307 CB ARG A 159 55.219 16.966 19.132 0.000 +ATOM 308 CA LYS A 160 53.917 23.030 17.964 0.003 +ATOM 309 CB LYS A 160 51.360 23.786 17.239 0.003 +ATOM 310 CA GLN A 161 52.280 24.841 20.827 0.002 +ATOM 311 CB GLN A 161 50.229 24.680 21.792 0.002 +ATOM 312 CA VAL A 162 55.476 24.672 22.783 0.007 +ATOM 313 CB VAL A 162 56.282 23.529 23.000 0.004 +ATOM 314 CA GLU A 163 57.530 25.599 19.666 0.002 +ATOM 315 CB GLU A 163 57.205 25.493 17.325 0.000 +ATOM 316 CA GLU A 164 55.435 28.764 19.209 0.003 +ATOM 317 CB GLU A 164 53.249 29.388 18.742 0.002 +ATOM 318 CA ALA A 165 56.129 29.597 22.876 0.004 +ATOM 319 CB ALA A 165 55.946 29.167 23.467 0.004 +ATOM 320 CA GLY A 166 59.838 29.439 22.070 0.002 +ATOM 321 CA ASP A 167 61.680 31.695 24.507 0.002 +ATOM 322 CB ASP A 167 63.097 32.227 23.701 0.013 +ATOM 323 CA LYS A 168 58.421 32.391 26.306 0.002 +ATOM 324 CB LYS A 168 56.585 33.633 25.084 0.003 +ATOM 325 CA LEU A 169 58.452 28.909 27.835 0.003 +ATOM 326 CB LEU A 169 57.818 27.119 27.336 0.003 +ATOM 327 CA PRO A 170 60.535 27.970 30.915 0.001 +ATOM 328 CB PRO A 170 59.534 28.596 31.579 0.003 +ATOM 329 CA ALA A 171 63.358 25.496 30.247 0.001 +ATOM 330 CB ALA A 171 64.083 25.604 30.323 0.006 +ATOM 331 CA ASP A 172 62.279 23.564 33.319 0.001 +ATOM 332 CB ASP A 172 62.917 24.025 34.832 0.003 +ATOM 333 CA ASP A 173 58.811 23.465 31.854 0.002 +ATOM 334 CB ASP A 173 57.973 24.791 32.536 0.007 +ATOM 335 CA LYS A 174 60.035 22.711 28.347 0.006 +ATOM 336 CB LYS A 174 61.135 23.073 26.099 0.003 +ATOM 337 CA THR A 175 62.057 19.748 29.552 0.000 +ATOM 338 CB THR A 175 63.257 19.734 30.244 0.002 +ATOM 339 CA ALA A 176 59.135 18.055 31.309 0.001 +ATOM 340 CB ALA A 176 58.848 18.328 31.973 0.006 +ATOM 341 CA ILE A 177 56.801 18.579 28.356 0.006 +ATOM 342 CB ILE A 177 56.230 20.104 29.136 0.001 +ATOM 343 CA GLU A 178 59.316 17.252 25.859 0.002 +ATOM 344 CB GLU A 178 60.333 18.724 24.529 0.002 +ATOM 345 CA SER A 179 59.698 14.132 27.950 0.003 +ATOM 346 CB SER A 179 60.447 14.133 28.797 0.002 +ATOM 347 CA ALA A 180 55.912 13.909 28.286 0.004 +ATOM 348 CB ALA A 180 55.506 14.357 28.706 0.017 +ATOM 349 CA LEU A 181 55.458 14.369 24.534 0.002 +ATOM 350 CB LEU A 181 55.107 16.149 23.835 0.001 +ATOM 351 CA THR A 182 57.962 11.625 23.792 0.002 +ATOM 352 CB THR A 182 59.356 11.605 23.837 0.002 +ATOM 353 CA ALA A 183 56.201 9.273 26.167 0.001 +ATOM 354 CB ALA A 183 56.162 9.367 26.891 0.004 +ATOM 355 CA LEU A 184 52.858 10.147 24.586 0.003 +ATOM 356 CB LEU A 184 51.224 11.206 24.484 0.006 +ATOM 357 CA GLU A 185 54.260 9.432 21.167 0.004 +ATOM 358 CB GLU A 185 55.504 10.133 19.420 0.003 +ATOM 359 CA THR A 186 55.416 6.053 22.400 0.002 +ATOM 360 CB THR A 186 56.564 5.652 23.080 0.001 +ATOM 361 CA ALA A 187 52.076 5.572 24.152 0.002 +ATOM 362 CB ALA A 187 51.818 5.987 24.729 0.005 +ATOM 363 CA LEU A 188 50.298 6.352 20.907 0.002 +ATOM 364 CB LEU A 188 49.583 8.128 20.654 0.001 +ATOM 365 CA LYS A 189 52.151 3.551 19.110 0.003 +ATOM 366 CB LYS A 189 54.291 4.469 18.052 0.004 +ATOM 367 CA GLY A 190 50.487 0.821 21.135 0.002 +ATOM 368 CA GLU A 191 47.177 -0.628 22.317 0.003 +ATOM 369 CB GLU A 191 46.653 -1.515 20.282 0.002 +ATOM 370 CA ASP A 192 46.850 0.255 26.017 0.002 +ATOM 371 CB ASP A 192 47.571 -0.003 27.542 0.001 +ATOM 372 CA LYS A 193 44.255 2.962 26.535 0.009 +ATOM 373 CB LYS A 193 41.841 3.321 27.122 0.002 +ATOM 374 CA ALA A 194 45.268 3.330 30.159 0.001 +ATOM 375 CB ALA A 194 45.234 2.787 30.671 0.004 +ATOM 376 CA ALA A 195 48.882 3.944 29.115 0.002 +ATOM 377 CB ALA A 195 49.305 3.453 28.747 0.004 +ATOM 378 CA ILE A 196 47.734 6.571 26.645 0.006 +ATOM 379 CB ILE A 196 47.213 5.895 25.088 0.004 +ATOM 380 CA GLU A 197 45.428 8.041 29.260 0.003 +ATOM 381 CB GLU A 197 43.449 7.104 29.639 0.005 +ATOM 382 CA ALA A 198 48.152 7.644 31.877 0.001 +ATOM 383 CB ALA A 198 48.543 7.020 32.008 0.016 +ATOM 384 CA LYS A 199 50.645 9.611 29.742 0.003 +ATOM 385 CB LYS A 199 52.474 8.127 28.669 0.002 +ATOM 386 CA MET A 200 48.014 12.113 28.620 0.003 +ATOM 387 CB MET A 200 46.408 11.635 27.251 0.005 +ATOM 388 CA GLN A 201 47.549 13.133 32.209 0.003 +ATOM 389 CB GLN A 201 47.008 11.931 34.025 0.001 +ATOM 390 CA GLU A 202 51.325 13.309 32.574 0.002 +ATOM 391 CB GLU A 202 53.435 12.572 32.295 0.003 +ATOM 392 CA LEU A 203 51.249 15.808 29.723 0.005 +ATOM 393 CB LEU A 203 51.198 15.645 27.795 0.010 +ATOM 394 CA ALA A 204 48.357 17.541 31.480 0.003 +ATOM 395 CB ALA A 204 47.705 17.252 31.603 0.003 +ATOM 396 CA GLN A 205 50.288 17.364 34.735 0.005 +ATOM 397 CB GLN A 205 49.666 15.679 36.046 0.002 +ATOM 398 CA VAL A 206 53.102 19.503 33.322 0.009 +ATOM 399 CB VAL A 206 53.876 18.389 32.927 0.008 +ATOM 400 CA SER A 207 51.787 21.871 30.613 0.006 +ATOM 401 CB SER A 207 51.585 21.079 29.765 0.001 +ATOM 402 CA GLN A 208 50.225 24.361 33.005 0.001 +ATOM 403 CB GLN A 208 49.409 24.640 35.061 0.003 +ATOM 404 CA LYS A 209 52.618 27.193 32.088 0.001 +ATOM 405 CB LYS A 209 54.016 29.326 32.158 0.001 +ATOM 406 CA LEU A 210 52.419 26.369 28.392 0.001 +ATOM 407 CB LEU A 210 52.444 25.575 26.626 0.001 +ATOM 408 CA MET A 211 48.652 26.554 28.538 0.002 +ATOM 409 CB MET A 211 48.081 24.510 28.044 0.005 +ATOM 410 CA GLU A 212 48.943 29.947 30.157 0.001 +ATOM 411 CB GLU A 212 50.253 31.247 31.377 0.003 +ATOM 412 CA ILE A 213 51.250 30.936 27.348 0.002 +ATOM 413 CB ILE A 213 52.987 30.972 27.698 0.007 +ATOM 414 CA ALA A 214 49.155 29.121 24.738 0.002 +ATOM 415 CB ALA A 214 49.061 28.391 24.740 0.008 +ATOM 416 CA GLN A 215 45.950 30.790 25.893 0.004 +ATOM 417 CB GLN A 215 44.626 31.844 27.347 0.000 +TER +ATOM 418 CA ASN B 1 35.999 16.872 12.809 0.003 +ATOM 419 CB ASN B 1 35.914 18.401 13.509 0.001 +ATOM 420 CA ARG B 2 36.804 13.261 11.919 0.002 +ATOM 421 CB ARG B 2 35.891 10.945 13.597 0.001 +ATOM 422 CA LEU B 3 40.149 12.790 10.163 0.007 +ATOM 423 CB LEU B 3 41.231 14.040 11.238 0.001 +ATOM 424 CA LEU B 4 40.466 9.867 7.704 0.006 +ATOM 425 CB LEU B 4 38.710 9.379 8.540 0.001 +ATOM 426 CA LEU B 5 43.962 8.893 6.517 0.000 +ATOM 427 CB LEU B 5 44.771 7.655 7.730 0.002 +ATOM 428 CA THR B 6 46.304 8.551 3.552 0.008 +ATOM 429 CB THR B 6 47.245 9.429 3.102 0.000 +ATOM 430 CA GLY B 7 47.306 5.413 1.693 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.10 ENERGY -3.42391E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.672 0.775 -0.226 0.006 +ATOM 3 CA LEU A 2 3.762 -3.766 0.000 0.007 +ATOM 4 CB LEU A 2 3.069 -5.285 -0.979 0.000 +ATOM 5 CA LEU A 3 7.565 -3.843 0.390 0.017 +ATOM 6 CB LEU A 3 8.176 -4.663 -1.375 0.003 +ATOM 7 CA LEU A 4 10.201 -1.061 0.311 0.002 +ATOM 8 CB LEU A 4 9.905 0.037 1.852 0.000 +ATOM 9 CA ASP A 5 13.640 -1.424 -1.279 0.001 +ATOM 10 CB ASP A 5 13.477 -0.892 -2.886 0.005 +ATOM 11 CA VAL A 6 16.067 -1.000 1.635 0.008 +ATOM 12 CB VAL A 6 15.276 -1.440 2.709 0.001 +ATOM 13 CA THR A 7 19.852 -1.035 2.274 0.002 +ATOM 14 CB THR A 7 20.506 0.075 2.781 0.009 +ATOM 15 CA PRO A 8 20.340 -4.084 4.528 0.003 +ATOM 16 CB PRO A 8 20.827 -4.655 3.437 0.002 +ATOM 17 CA LEU A 9 23.718 -3.101 6.009 0.000 +ATOM 18 CB LEU A 9 24.778 -4.719 6.265 0.009 +ATOM 19 CA SER A 10 25.397 0.163 6.884 0.006 +ATOM 20 CB SER A 10 25.385 0.330 8.034 0.008 +ATOM 21 CA LEU A 11 27.381 1.987 4.164 0.002 +ATOM 22 CB LEU A 11 26.425 1.499 2.536 0.001 +ATOM 23 CA GLY A 12 30.778 3.231 5.260 0.003 +ATOM 24 CA ILE A 13 34.118 5.068 5.465 0.000 +ATOM 25 CB ILE A 13 33.481 6.424 6.399 0.003 +ATOM 26 CA GLU A 14 37.447 4.450 7.216 0.005 +ATOM 27 CB GLU A 14 39.128 3.057 7.383 0.002 +ATOM 28 CA THR A 15 38.988 5.983 10.388 0.001 +ATOM 29 CB THR A 15 38.704 6.199 11.822 0.002 +ATOM 30 CA MET A 16 42.412 7.209 11.656 0.001 +ATOM 31 CB MET A 16 42.873 9.103 12.493 0.001 +ATOM 32 CA GLY A 17 42.997 4.068 13.697 0.001 +ATOM 33 CA GLY A 18 40.512 1.688 12.143 0.003 +ATOM 34 CA VAL A 19 36.839 2.649 12.604 0.003 +ATOM 35 CB VAL A 19 36.309 3.401 13.694 0.002 +ATOM 36 CA MET A 20 34.174 2.657 9.870 0.004 +ATOM 37 CB MET A 20 32.354 1.773 9.247 0.004 +ATOM 38 CA THR A 21 32.009 5.762 10.515 0.002 +ATOM 39 CB THR A 21 30.951 6.438 11.298 0.010 +ATOM 40 CA THR A 22 28.777 5.171 8.634 0.000 +ATOM 41 CB THR A 22 27.662 4.605 9.274 0.001 +ATOM 42 CA LEU A 23 27.225 7.574 6.139 0.001 +ATOM 43 CB LEU A 23 28.745 8.554 5.379 0.000 +ATOM 44 CA ILE A 24 24.359 5.195 5.312 0.000 +ATOM 45 CB ILE A 24 23.822 5.489 3.641 0.003 +ATOM 46 CA ALA A 25 22.446 3.476 8.158 0.001 +ATOM 47 CB ALA A 25 22.136 3.959 8.631 0.003 +ATOM 48 CA LYS A 26 20.771 0.092 8.639 0.001 +ATOM 49 CB LYS A 26 20.736 -1.977 10.075 0.001 +ATOM 50 CA ASN A 27 17.465 -0.573 6.885 0.003 +ATOM 51 CB ASN A 27 17.193 -1.822 7.977 0.005 +ATOM 52 CA THR A 28 17.491 2.795 5.170 0.002 +ATOM 53 CB THR A 28 18.460 3.780 5.409 0.006 +ATOM 54 CA THR A 29 15.215 3.332 2.190 0.001 +ATOM 55 CB THR A 29 13.869 3.592 2.461 0.004 +ATOM 56 CA ILE A 30 16.756 3.735 -1.277 0.001 +ATOM 57 CB ILE A 30 17.764 2.382 -1.823 0.002 +ATOM 58 CA PRO A 31 16.712 7.062 -3.099 0.000 +ATOM 59 CB PRO A 31 15.733 6.782 -3.985 0.001 +ATOM 60 CA THR A 32 19.279 8.369 -0.611 0.002 +ATOM 61 CB THR A 32 19.410 7.588 0.562 0.009 +ATOM 62 CA LYS A 33 21.833 11.154 -0.582 0.004 +ATOM 63 CB LYS A 33 22.725 12.838 -2.275 0.001 +ATOM 64 CA HIS A 34 23.850 11.368 2.630 0.005 +ATOM 65 CB HIS A 34 22.422 10.275 3.742 0.012 +ATOM 66 CA SER A 35 26.791 13.612 3.493 0.007 +ATOM 67 CB SER A 35 26.687 14.350 2.590 0.003 +ATOM 68 CA GLN A 36 29.737 14.066 5.884 0.005 +ATOM 69 CB GLN A 36 30.054 13.093 7.828 0.002 +ATOM 70 CA VAL A 37 32.610 16.523 6.564 0.001 +ATOM 71 CB VAL A 37 32.950 17.946 6.398 0.001 +ATOM 72 CA PHE A 38 35.897 14.684 7.385 0.001 +ATOM 73 CB PHE A 38 34.816 12.897 6.510 0.004 +ATOM 74 CA SER A 39 39.479 16.003 7.214 0.004 +ATOM 75 CB SER A 39 39.831 17.129 7.242 0.001 +ATOM 76 CA THR A 40 43.078 15.044 6.448 0.004 +ATOM 77 CB THR A 40 44.007 15.938 5.910 0.003 +ATOM 78 CA ALA A 41 44.938 13.769 9.516 0.004 +ATOM 79 CB ALA A 41 44.904 13.009 9.508 0.003 +ATOM 80 CA GLU A 42 48.371 15.406 9.111 0.005 +ATOM 81 CB GLU A 42 49.801 13.757 8.129 0.003 +ATOM 82 CA ASP A 43 50.563 18.438 8.241 0.002 +ATOM 83 CB ASP A 43 50.607 19.004 9.825 0.000 +ATOM 84 CA ASN A 44 50.773 18.412 4.475 0.005 +ATOM 85 CB ASN A 44 52.103 19.161 3.702 0.003 +ATOM 86 CA GLN A 45 48.600 15.371 3.873 0.001 +ATOM 87 CB GLN A 45 47.473 13.629 4.644 0.006 +ATOM 88 CA SER A 46 49.098 15.742 0.111 0.008 +ATOM 89 CB SER A 46 49.628 15.688 -0.941 0.001 +ATOM 90 CA ALA A 47 46.284 13.451 -1.039 0.002 +ATOM 91 CB ALA A 47 46.438 13.558 -1.767 0.000 +ATOM 92 CA VAL A 48 45.380 9.732 -1.087 0.001 +ATOM 93 CB VAL A 48 44.729 10.249 0.035 0.011 +ATOM 94 CA SER A 49 42.653 7.644 0.586 0.001 +ATOM 95 CB SER A 49 43.219 6.756 1.053 0.008 +ATOM 96 CA ILE A 50 39.132 6.188 0.606 0.007 +ATOM 97 CB ILE A 50 38.020 7.484 0.126 0.001 +ATOM 98 CA HIS A 51 38.113 2.605 1.475 0.002 +ATOM 99 CB HIS A 51 38.606 0.983 2.624 0.003 +ATOM 100 CA VAL A 52 34.371 1.857 1.251 0.001 +ATOM 101 CB VAL A 52 33.315 2.434 0.428 0.008 +ATOM 102 CA LEU A 53 32.771 -0.605 3.730 0.003 +ATOM 103 CB LEU A 53 34.225 -1.153 4.888 0.003 +ATOM 104 CA GLN A 54 29.371 -2.315 3.817 0.003 +ATOM 105 CB GLN A 54 27.948 -3.779 2.959 0.001 +ATOM 106 CA GLY A 55 28.509 -2.699 7.505 0.001 +ATOM 107 CA GLU A 56 27.836 -3.323 11.232 0.007 +ATOM 108 CB GLU A 56 25.630 -2.993 11.091 0.009 +ATOM 109 CA ARG A 57 31.362 -3.539 12.680 0.002 +ATOM 110 CB ARG A 57 32.239 -6.134 13.895 0.002 +ATOM 111 CA LYS A 58 33.171 -0.547 14.160 0.001 +ATOM 112 CB LYS A 58 31.261 -0.387 15.907 0.002 +ATOM 113 CA ARG A 59 36.540 -2.178 13.401 0.004 +ATOM 114 CB ARG A 59 38.656 -3.706 14.909 0.003 +ATOM 115 CA ALA A 60 36.705 -1.329 9.685 0.006 +ATOM 116 CB ALA A 60 37.142 -0.787 9.406 0.007 +ATOM 117 CA ALA A 61 38.633 -4.506 8.966 0.003 +ATOM 118 CB ALA A 61 39.257 -4.383 9.320 0.008 +ATOM 119 CA ASP A 62 35.683 -6.530 10.215 0.004 +ATOM 120 CB ASP A 62 36.113 -6.638 11.881 0.002 +ATOM 121 CA ASN A 63 33.379 -4.960 7.642 0.003 +ATOM 122 CB ASN A 63 32.738 -3.653 8.482 0.006 +ATOM 123 CA LYS A 64 33.344 -5.864 3.938 0.003 +ATOM 124 CB LYS A 64 32.441 -6.977 1.812 0.003 +ATOM 125 CA SER A 65 35.436 -3.513 1.849 0.004 +ATOM 126 CB SER A 65 36.541 -3.586 1.534 0.002 +ATOM 127 CA LEU A 66 33.445 -2.582 -1.276 0.001 +ATOM 128 CB LEU A 66 31.607 -2.568 -0.650 0.004 +ATOM 129 CA GLY A 67 36.301 -0.725 -2.925 0.001 +ATOM 130 CA GLN A 68 39.106 1.855 -2.769 0.002 +ATOM 131 CB GLN A 68 40.876 1.902 -1.420 0.008 +ATOM 132 CA PHE A 69 39.396 5.553 -3.599 0.001 +ATOM 133 CB PHE A 69 37.787 6.983 -4.363 0.002 +ATOM 134 CA ASN A 70 41.927 8.381 -4.083 0.001 +ATOM 135 CB ASN A 70 43.351 7.523 -3.701 0.003 +ATOM 136 CA LEU A 71 41.447 12.081 -4.588 0.001 +ATOM 137 CB LEU A 71 40.536 13.687 -4.001 0.001 +ATOM 138 CA ASP A 72 44.736 13.943 -4.802 0.006 +ATOM 139 CB ASP A 72 45.522 13.451 -6.193 0.005 +ATOM 140 CA GLY A 73 46.062 17.495 -4.974 0.003 +ATOM 141 CA ILE A 74 45.399 19.102 -1.587 0.003 +ATOM 142 CB ILE A 74 46.275 18.643 -0.071 0.002 +ATOM 143 CA ASN A 75 47.055 22.511 -1.106 0.006 +ATOM 144 CB ASN A 75 46.312 23.112 -2.483 0.003 +ATOM 145 CA PRO A 76 49.326 22.338 1.909 0.006 +ATOM 146 CB PRO A 76 50.114 22.933 0.973 0.004 +ATOM 147 CA ALA A 77 47.353 22.928 5.094 0.002 +ATOM 148 CB ALA A 77 46.616 22.856 4.962 0.005 +ATOM 149 CA PRO A 78 47.589 22.118 8.814 0.007 +ATOM 150 CB PRO A 78 47.305 23.459 8.889 0.006 +ATOM 151 CA ARG A 79 45.885 19.047 10.250 0.001 +ATOM 152 CB ARG A 79 45.873 17.141 12.547 0.002 +ATOM 153 CA GLY A 80 42.050 19.059 10.354 0.010 +ATOM 154 CA MET A 81 41.563 22.087 8.084 0.002 +ATOM 155 CB MET A 81 42.520 23.858 8.760 0.009 +ATOM 156 CA PRO A 82 40.823 20.623 4.618 0.007 +ATOM 157 CB PRO A 82 42.186 20.473 4.574 0.006 +ATOM 158 CA GLN A 83 37.126 19.870 4.487 0.004 +ATOM 159 CB GLN A 83 36.397 21.946 4.234 0.003 +ATOM 160 CA ILE A 84 36.588 17.664 1.476 0.002 +ATOM 161 CB ILE A 84 37.941 16.513 1.175 0.004 +ATOM 162 CA GLU A 85 32.934 16.890 0.836 0.002 +ATOM 163 CB GLU A 85 30.926 17.730 0.333 0.001 +ATOM 164 CA VAL A 86 31.241 13.478 0.774 0.003 +ATOM 165 CB VAL A 86 31.805 12.267 0.322 0.004 +ATOM 166 CA THR A 87 27.987 12.008 -0.638 0.001 +ATOM 167 CB THR A 87 27.311 12.964 -1.466 0.004 +ATOM 168 CA PHE A 88 27.100 8.295 -0.378 0.000 +ATOM 169 CB PHE A 88 28.586 6.988 0.659 0.001 +ATOM 170 CA ASP A 89 24.360 8.413 -2.985 0.002 +ATOM 171 CB ASP A 89 23.754 9.376 -4.290 0.001 +ATOM 172 CA ILE A 90 22.205 5.361 -3.817 0.003 +ATOM 173 CB ILE A 90 22.308 4.088 -2.559 0.002 +ATOM 174 CA ASP A 91 19.935 5.741 -6.857 0.002 +ATOM 175 CB ASP A 91 20.709 5.193 -8.241 0.001 +ATOM 176 CA ALA A 92 16.673 3.993 -7.698 0.001 +ATOM 177 CB ALA A 92 16.140 4.265 -8.134 0.001 +ATOM 178 CA ASP A 93 18.416 1.223 -9.592 0.008 +ATOM 179 CB ASP A 93 18.566 1.753 -11.195 0.005 +ATOM 180 CA GLY A 94 20.348 0.248 -6.466 0.012 +ATOM 181 CA ILE A 95 23.486 2.108 -7.529 0.003 +ATOM 182 CB ILE A 95 23.830 1.857 -9.259 0.003 +ATOM 183 CA LEU A 96 26.073 3.315 -4.989 0.001 +ATOM 184 CB LEU A 96 27.027 3.283 -3.278 0.001 +ATOM 185 CA HIS A 97 27.842 6.476 -6.127 0.002 +ATOM 186 CB HIS A 97 26.728 6.693 -7.893 0.001 +ATOM 187 CA VAL A 98 30.709 7.865 -4.069 0.003 +ATOM 188 CB VAL A 98 31.531 7.304 -3.019 0.002 +ATOM 189 CA SER A 99 32.245 11.329 -4.520 0.002 +ATOM 190 CB SER A 99 31.660 12.098 -5.142 0.014 +ATOM 191 CA ALA A 100 35.091 13.717 -3.570 0.012 +ATOM 192 CB ALA A 100 35.653 13.846 -4.016 0.007 +ATOM 193 CA LYS A 101 35.441 17.456 -3.047 0.009 +ATOM 194 CB LYS A 101 33.413 18.442 -4.195 0.004 +ATOM 195 CA ASP A 102 36.165 21.166 -3.526 0.006 +ATOM 196 CB ASP A 102 36.937 22.666 -3.872 0.000 +ATOM 197 CA LYS A 103 35.820 23.610 -0.640 0.002 +ATOM 198 CB LYS A 103 34.002 22.185 0.532 0.004 +ATOM 199 CA ASN A 104 39.336 24.629 -1.617 0.003 +ATOM 200 CB ASN A 104 40.952 24.866 -1.628 0.002 +ATOM 201 CA SER A 105 40.554 23.133 -4.960 0.002 +ATOM 202 CB SER A 105 41.365 22.557 -5.575 0.022 +ATOM 203 CA GLY A 106 37.887 21.952 -7.412 0.000 +ATOM 204 CA LYS A 107 38.874 18.264 -7.333 0.000 +ATOM 205 CB LYS A 107 41.315 18.528 -7.939 0.004 +ATOM 206 CA GLU A 108 36.232 15.585 -7.990 0.001 +ATOM 207 CB GLU A 108 34.073 15.077 -7.630 0.003 +ATOM 208 CA GLN A 109 36.876 11.853 -7.521 0.001 +ATOM 209 CB GLN A 109 38.900 11.292 -8.415 0.004 +ATOM 210 CA LYS A 110 34.191 9.275 -8.338 0.003 +ATOM 211 CB LYS A 110 31.907 10.159 -8.918 0.003 +ATOM 212 CA ILE A 111 33.585 5.626 -7.417 0.001 +ATOM 213 CB ILE A 111 34.124 4.602 -6.023 0.005 +ATOM 214 CA THR A 112 30.495 3.774 -8.603 0.003 +ATOM 215 CB THR A 112 29.749 4.295 -9.695 0.002 +ATOM 216 CA ILE A 113 29.329 0.391 -7.260 0.001 +ATOM 217 CB ILE A 113 30.137 0.439 -5.650 0.003 +ATOM 218 CA LYS A 114 26.809 -2.078 -8.717 0.003 +ATOM 219 CB LYS A 114 28.027 -3.771 -10.163 0.003 +ATOM 220 CA ALA A 115 23.766 -3.004 -6.622 0.001 +ATOM 221 CB ALA A 115 23.217 -2.678 -6.981 0.005 +ATOM 222 CA SER A 116 24.788 -6.641 -6.623 0.001 +ATOM 223 CB SER A 116 25.171 -7.012 -7.650 0.007 +ATOM 224 CA SER A 117 28.127 -5.802 -5.013 0.002 +ATOM 225 CB SER A 117 28.826 -5.127 -5.647 0.014 +ATOM 226 CA GLY A 118 28.358 -6.205 -1.227 0.002 +ATOM 227 CA LEU A 119 27.626 -9.176 1.032 0.004 +ATOM 228 CB LEU A 119 28.352 -8.923 2.839 0.000 +ATOM 229 CA ASN A 120 25.168 -11.860 0.059 0.018 +ATOM 230 CB ASN A 120 25.520 -13.469 0.206 0.000 +ATOM 231 CA GLU A 121 22.156 -12.034 2.402 0.015 +ATOM 232 CB GLU A 121 20.236 -13.034 1.299 0.009 +ATOM 233 CA ASP A 122 23.650 -14.974 4.359 0.001 +ATOM 234 CB ASP A 122 23.065 -16.464 3.816 0.005 +ATOM 235 CA GLU A 123 26.758 -12.934 4.848 0.003 +ATOM 236 CB GLU A 123 27.961 -13.203 3.010 0.002 +ATOM 237 CA ILE A 124 24.591 -9.885 5.464 0.006 +ATOM 238 CB ILE A 124 23.205 -9.479 4.423 0.000 +ATOM 239 CA GLN A 125 22.936 -11.802 8.337 0.003 +ATOM 240 CB GLN A 125 21.582 -13.722 8.032 0.008 +ATOM 241 CA LYS A 126 26.344 -12.975 9.421 0.006 +ATOM 242 CB LYS A 126 28.652 -13.977 9.361 0.001 +ATOM 243 CA MET A 127 27.154 -9.278 9.563 0.004 +ATOM 244 CB MET A 127 29.369 -9.546 9.483 0.002 +ATOM 245 CA VAL A 128 24.397 -8.743 12.221 0.002 +ATOM 246 CB VAL A 128 23.034 -8.624 11.941 0.014 +ATOM 247 CA ARG A 129 25.129 -12.148 13.735 0.002 +ATOM 248 CB ARG A 129 24.315 -14.649 12.273 0.000 +ATOM 249 CA ASP A 130 28.728 -11.276 14.562 0.006 +ATOM 250 CB ASP A 130 29.685 -12.298 13.608 0.003 +ATOM 251 CA ALA A 131 28.135 -7.552 15.010 0.002 +ATOM 252 CB ALA A 131 27.701 -7.120 14.601 0.002 +ATOM 253 CA GLU A 132 26.058 -8.191 18.210 0.005 +ATOM 254 CB GLU A 132 23.892 -9.193 17.934 0.002 +ATOM 255 CA ALA A 133 28.448 -10.971 19.312 0.004 +ATOM 256 CB ALA A 133 28.639 -11.594 18.921 0.003 +ATOM 257 CA ASN A 134 31.237 -8.444 19.460 0.005 +ATOM 258 CB ASN A 134 31.952 -9.465 18.415 0.002 +ATOM 259 CA ALA A 135 28.957 -5.558 20.402 0.016 +ATOM 260 CB ALA A 135 28.238 -5.583 20.645 0.003 +ATOM 261 CA GLU A 136 30.988 -4.765 23.593 0.018 +ATOM 262 CB GLU A 136 31.364 -6.545 25.136 0.001 +ATOM 263 CA ALA A 137 34.217 -5.605 21.761 0.003 +ATOM 264 CB ALA A 137 34.396 -6.269 21.418 0.019 +ATOM 265 CA ASP A 138 33.388 -2.855 19.353 0.001 +ATOM 266 CB ASP A 138 32.760 -3.725 18.001 0.003 +ATOM 267 CA ARG A 139 32.546 -0.652 22.334 0.002 +ATOM 268 CB ARG A 139 30.620 0.394 24.368 0.002 +ATOM 269 CA LYS A 140 36.058 -1.174 23.685 0.007 +ATOM 270 CB LYS A 140 36.400 -2.558 25.803 0.001 +ATOM 271 CA PHE A 141 37.703 -1.180 20.225 0.003 +ATOM 272 CB PHE A 141 38.104 -0.436 18.082 0.005 +ATOM 273 CA GLU A 142 36.348 2.360 19.606 0.001 +ATOM 274 CB GLU A 142 34.019 2.843 19.929 0.007 +ATOM 275 CA GLU A 143 36.813 3.220 23.247 0.000 +ATOM 276 CB GLU A 143 36.258 2.603 25.306 0.006 +ATOM 277 CA LEU A 144 40.531 3.111 22.600 0.000 +ATOM 278 CB LEU A 144 41.869 1.732 22.207 0.000 +ATOM 279 CA VAL A 145 40.118 4.885 19.257 0.002 +ATOM 280 CB VAL A 145 39.974 4.498 17.879 0.004 +ATOM 281 CA GLN A 146 38.630 7.985 20.857 0.001 +ATOM 282 CB GLN A 146 36.888 9.018 21.798 0.004 +ATOM 283 CA THR A 147 40.921 7.821 23.837 0.002 +ATOM 284 CB THR A 147 41.651 6.934 24.588 0.014 +ATOM 285 CA ARG A 148 44.118 7.876 21.778 0.000 +ATOM 286 CB ARG A 148 44.486 6.084 19.290 0.003 +ATOM 287 CA ASN A 149 42.587 10.100 19.109 0.003 +ATOM 288 CB ASN A 149 41.973 9.448 17.666 0.005 +ATOM 289 CA GLN A 150 42.375 12.789 21.746 0.003 +ATOM 290 CB GLN A 150 40.604 12.280 22.984 0.003 +ATOM 291 CA GLY A 151 45.998 12.246 22.571 0.004 +ATOM 292 CA ASP A 152 47.085 12.667 18.972 0.000 +ATOM 293 CB ASP A 152 47.197 12.281 17.328 0.004 +ATOM 294 CA HIS A 153 45.359 16.028 19.060 0.003 +ATOM 295 CB HIS A 153 44.065 17.643 19.517 0.003 +ATOM 296 CA LEU A 154 47.115 16.663 22.342 0.001 +ATOM 297 CB LEU A 154 46.959 16.207 24.218 0.002 +ATOM 298 CA LEU A 155 50.394 15.541 20.827 0.002 +ATOM 299 CB LEU A 155 51.678 14.146 20.351 0.003 +ATOM 300 CA HIS A 156 49.827 17.601 17.699 0.004 +ATOM 301 CB HIS A 156 49.452 17.851 15.643 0.003 +ATOM 302 CA SER A 157 48.530 20.598 19.611 0.002 +ATOM 303 CB SER A 157 47.403 20.624 19.846 0.001 +ATOM 304 CA THR A 158 51.333 20.510 22.177 0.005 +ATOM 305 CB THR A 158 51.718 20.710 23.524 0.005 +ATOM 306 CA ARG A 159 54.082 19.605 19.731 0.009 +ATOM 307 CB ARG A 159 55.220 16.940 19.159 0.000 +ATOM 308 CA LYS A 160 53.918 23.004 17.988 0.006 +ATOM 309 CB LYS A 160 51.370 23.762 17.276 0.012 +ATOM 310 CA GLN A 161 52.281 24.811 20.867 0.004 +ATOM 311 CB GLN A 161 50.232 24.651 21.833 0.002 +ATOM 312 CA VAL A 162 55.486 24.643 22.826 0.003 +ATOM 313 CB VAL A 162 56.287 23.502 23.034 0.006 +ATOM 314 CA GLU A 163 57.529 25.572 19.713 0.006 +ATOM 315 CB GLU A 163 57.206 25.470 17.368 0.003 +ATOM 316 CA GLU A 164 55.430 28.735 19.253 0.004 +ATOM 317 CB GLU A 164 53.249 29.358 18.791 0.003 +ATOM 318 CA ALA A 165 56.141 29.557 22.918 0.005 +ATOM 319 CB ALA A 165 55.953 29.135 23.508 0.005 +ATOM 320 CA GLY A 166 59.839 29.406 22.119 0.002 +ATOM 321 CA ASP A 167 61.682 31.666 24.558 0.002 +ATOM 322 CB ASP A 167 63.089 32.189 23.746 0.014 +ATOM 323 CA LYS A 168 58.427 32.353 26.347 0.001 +ATOM 324 CB LYS A 168 56.588 33.595 25.131 0.002 +ATOM 325 CA LEU A 169 58.455 28.872 27.882 0.003 +ATOM 326 CB LEU A 169 57.815 27.080 27.378 0.002 +ATOM 327 CA PRO A 170 60.545 27.923 30.962 0.000 +ATOM 328 CB PRO A 170 59.539 28.549 31.619 0.003 +ATOM 329 CA ALA A 171 63.352 25.457 30.284 0.001 +ATOM 330 CB ALA A 171 64.080 25.566 30.362 0.007 +ATOM 331 CA ASP A 172 62.284 23.505 33.358 0.001 +ATOM 332 CB ASP A 172 62.921 23.972 34.874 0.003 +ATOM 333 CA ASP A 173 58.805 23.427 31.893 0.002 +ATOM 334 CB ASP A 173 57.971 24.746 32.581 0.007 +ATOM 335 CA LYS A 174 60.044 22.669 28.380 0.004 +ATOM 336 CB LYS A 174 61.141 23.039 26.132 0.003 +ATOM 337 CA THR A 175 62.062 19.710 29.576 0.000 +ATOM 338 CB THR A 175 63.256 19.694 30.276 0.002 +ATOM 339 CA ALA A 176 59.133 18.007 31.341 0.002 +ATOM 340 CB ALA A 176 58.847 18.275 32.004 0.006 +ATOM 341 CA ILE A 177 56.812 18.538 28.386 0.004 +ATOM 342 CB ILE A 177 56.234 20.064 29.168 0.001 +ATOM 343 CA GLU A 178 59.321 17.207 25.887 0.003 +ATOM 344 CB GLU A 178 60.333 18.687 24.560 0.001 +ATOM 345 CA SER A 179 59.694 14.092 27.976 0.004 +ATOM 346 CB SER A 179 60.444 14.094 28.819 0.002 +ATOM 347 CA ALA A 180 55.909 13.863 28.301 0.004 +ATOM 348 CB ALA A 180 55.499 14.306 28.725 0.015 +ATOM 349 CA LEU A 181 55.459 14.335 24.551 0.001 +ATOM 350 CB LEU A 181 55.111 16.114 23.862 0.001 +ATOM 351 CA THR A 182 57.966 11.585 23.809 0.003 +ATOM 352 CB THR A 182 59.358 11.570 23.851 0.002 +ATOM 353 CA ALA A 183 56.195 9.237 26.176 0.001 +ATOM 354 CB ALA A 183 56.159 9.325 26.906 0.004 +ATOM 355 CA LEU A 184 52.864 10.108 24.605 0.003 +ATOM 356 CB LEU A 184 51.233 11.170 24.504 0.006 +ATOM 357 CA GLU A 185 54.267 9.408 21.173 0.004 +ATOM 358 CB GLU A 185 55.508 10.108 19.431 0.004 +ATOM 359 CA THR A 186 55.415 6.022 22.408 0.003 +ATOM 360 CB THR A 186 56.564 5.622 23.089 0.001 +ATOM 361 CA ALA A 187 52.078 5.542 24.170 0.002 +ATOM 362 CB ALA A 187 51.823 5.945 24.738 0.006 +ATOM 363 CA LEU A 188 50.305 6.324 20.911 0.002 +ATOM 364 CB LEU A 188 49.587 8.098 20.666 0.000 +ATOM 365 CA LYS A 189 52.154 3.526 19.126 0.003 +ATOM 366 CB LYS A 189 54.289 4.443 18.064 0.004 +ATOM 367 CA GLY A 190 50.490 0.786 21.137 0.003 +ATOM 368 CA GLU A 191 47.176 -0.664 22.318 0.004 +ATOM 369 CB GLU A 191 46.651 -1.545 20.279 0.001 +ATOM 370 CA ASP A 192 46.851 0.213 26.010 0.003 +ATOM 371 CB ASP A 192 47.572 -0.046 27.542 0.001 +ATOM 372 CA LYS A 193 44.264 2.923 26.545 0.010 +ATOM 373 CB LYS A 193 41.844 3.284 27.131 0.002 +ATOM 374 CA ALA A 194 45.275 3.279 30.171 0.002 +ATOM 375 CB ALA A 194 45.242 2.739 30.674 0.005 +ATOM 376 CA ALA A 195 48.883 3.909 29.118 0.003 +ATOM 377 CB ALA A 195 49.310 3.415 28.758 0.005 +ATOM 378 CA ILE A 196 47.731 6.534 26.656 0.004 +ATOM 379 CB ILE A 196 47.217 5.859 25.102 0.003 +ATOM 380 CA GLU A 197 45.422 7.995 29.274 0.002 +ATOM 381 CB GLU A 197 43.446 7.059 29.645 0.006 +ATOM 382 CA ALA A 198 48.156 7.602 31.882 0.002 +ATOM 383 CB ALA A 198 48.538 6.971 32.007 0.018 +ATOM 384 CA LYS A 199 50.651 9.564 29.758 0.005 +ATOM 385 CB LYS A 199 52.476 8.090 28.683 0.002 +ATOM 386 CA MET A 200 47.999 12.070 28.637 0.003 +ATOM 387 CB MET A 200 46.409 11.593 27.262 0.006 +ATOM 388 CA GLN A 201 47.559 13.084 32.236 0.003 +ATOM 389 CB GLN A 201 47.009 11.878 34.043 0.001 +ATOM 390 CA GLU A 202 51.323 13.255 32.595 0.003 +ATOM 391 CB GLU A 202 53.438 12.523 32.319 0.002 +ATOM 392 CA LEU A 203 51.246 15.770 29.749 0.004 +ATOM 393 CB LEU A 203 51.203 15.613 27.822 0.009 +ATOM 394 CA ALA A 204 48.352 17.488 31.513 0.003 +ATOM 395 CB ALA A 204 47.703 17.203 31.625 0.005 +ATOM 396 CA GLN A 205 50.301 17.316 34.763 0.005 +ATOM 397 CB GLN A 205 49.671 15.628 36.073 0.002 +ATOM 398 CA VAL A 206 53.101 19.460 33.342 0.011 +ATOM 399 CB VAL A 206 53.873 18.348 32.951 0.010 +ATOM 400 CA SER A 207 51.798 21.827 30.637 0.007 +ATOM 401 CB SER A 207 51.589 21.035 29.796 0.001 +ATOM 402 CA GLN A 208 50.225 24.320 33.040 0.002 +ATOM 403 CB GLN A 208 49.410 24.594 35.101 0.003 +ATOM 404 CA LYS A 209 52.619 27.147 32.132 0.001 +ATOM 405 CB LYS A 209 54.015 29.278 32.206 0.002 +ATOM 406 CA LEU A 210 52.428 26.327 28.431 0.001 +ATOM 407 CB LEU A 210 52.449 25.538 26.664 0.002 +ATOM 408 CA MET A 211 48.652 26.514 28.577 0.005 +ATOM 409 CB MET A 211 48.087 24.464 28.081 0.004 +ATOM 410 CA GLU A 212 48.939 29.896 30.199 0.001 +ATOM 411 CB GLU A 212 50.257 31.197 31.426 0.002 +ATOM 412 CA ILE A 213 51.252 30.901 27.398 0.001 +ATOM 413 CB ILE A 213 52.981 30.933 27.746 0.005 +ATOM 414 CA ALA A 214 49.153 29.079 24.787 0.002 +ATOM 415 CB ALA A 214 49.064 28.345 24.787 0.013 +ATOM 416 CA GLN A 215 45.951 30.752 25.934 0.004 +ATOM 417 CB GLN A 215 44.628 31.804 27.398 0.000 +TER +ATOM 418 CA ASN B 1 36.004 16.851 12.836 0.003 +ATOM 419 CB ASN B 1 35.914 18.384 13.536 0.001 +ATOM 420 CA ARG B 2 36.812 13.246 11.942 0.003 +ATOM 421 CB ARG B 2 35.892 10.928 13.611 0.001 +ATOM 422 CA LEU B 3 40.153 12.773 10.180 0.006 +ATOM 423 CB LEU B 3 41.234 14.028 11.260 0.001 +ATOM 424 CA LEU B 4 40.458 9.850 7.712 0.005 +ATOM 425 CB LEU B 4 38.712 9.367 8.551 0.002 +ATOM 426 CA LEU B 5 43.966 8.888 6.526 0.001 +ATOM 427 CB LEU B 5 44.769 7.647 7.741 0.002 +ATOM 428 CA THR B 6 46.299 8.546 3.569 0.005 +ATOM 429 CB THR B 6 47.246 9.429 3.117 0.001 +ATOM 430 CA GLY B 7 47.311 5.430 1.700 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.20 ENERGY -3.68399E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.002 +ATOM 2 CB VAL A 1 2.669 0.768 -0.223 0.005 +ATOM 3 CA LEU A 2 3.762 -3.778 0.000 0.008 +ATOM 4 CB LEU A 2 3.070 -5.286 -0.991 0.000 +ATOM 5 CA LEU A 3 7.559 -3.842 0.359 0.028 +ATOM 6 CB LEU A 3 8.174 -4.659 -1.382 0.006 +ATOM 7 CA LEU A 4 10.207 -1.068 0.302 0.002 +ATOM 8 CB LEU A 4 9.906 0.030 1.853 0.000 +ATOM 9 CA ASP A 5 13.637 -1.427 -1.280 0.001 +ATOM 10 CB ASP A 5 13.475 -0.892 -2.890 0.004 +ATOM 11 CA VAL A 6 16.075 -1.003 1.627 0.006 +ATOM 12 CB VAL A 6 15.281 -1.450 2.705 0.002 +ATOM 13 CA THR A 7 19.857 -1.036 2.275 0.002 +ATOM 14 CB THR A 7 20.502 0.067 2.789 0.010 +ATOM 15 CA PRO A 8 20.340 -4.099 4.516 0.003 +ATOM 16 CB PRO A 8 20.828 -4.667 3.421 0.003 +ATOM 17 CA LEU A 9 23.716 -3.112 6.009 0.000 +ATOM 18 CB LEU A 9 24.782 -4.730 6.255 0.007 +ATOM 19 CA SER A 10 25.401 0.135 6.881 0.004 +ATOM 20 CB SER A 10 25.393 0.300 8.033 0.009 +ATOM 21 CA LEU A 11 27.380 1.965 4.175 0.001 +ATOM 22 CB LEU A 11 26.425 1.490 2.545 0.002 +ATOM 23 CA GLY A 12 30.787 3.227 5.267 0.003 +ATOM 24 CA ILE A 13 34.118 5.043 5.475 0.000 +ATOM 25 CB ILE A 13 33.485 6.400 6.413 0.003 +ATOM 26 CA GLU A 14 37.452 4.436 7.231 0.009 +ATOM 27 CB GLU A 14 39.133 3.037 7.396 0.003 +ATOM 28 CA THR A 15 38.993 5.960 10.406 0.001 +ATOM 29 CB THR A 15 38.711 6.164 11.834 0.008 +ATOM 30 CA MET A 16 42.408 7.173 11.671 0.001 +ATOM 31 CB MET A 16 42.876 9.069 12.521 0.001 +ATOM 32 CA GLY A 17 43.008 4.036 13.711 0.001 +ATOM 33 CA GLY A 18 40.510 1.645 12.149 0.005 +ATOM 34 CA VAL A 19 36.839 2.614 12.621 0.006 +ATOM 35 CB VAL A 19 36.308 3.364 13.703 0.001 +ATOM 36 CA MET A 20 34.185 2.632 9.881 0.005 +ATOM 37 CB MET A 20 32.357 1.752 9.253 0.004 +ATOM 38 CA THR A 21 32.005 5.728 10.542 0.004 +ATOM 39 CB THR A 21 30.964 6.406 11.320 0.016 +ATOM 40 CA THR A 22 28.782 5.143 8.646 0.001 +ATOM 41 CB THR A 22 27.663 4.579 9.289 0.001 +ATOM 42 CA LEU A 23 27.226 7.557 6.158 0.001 +ATOM 43 CB LEU A 23 28.746 8.535 5.402 0.000 +ATOM 44 CA ILE A 24 24.356 5.173 5.329 0.000 +ATOM 45 CB ILE A 24 23.825 5.477 3.662 0.003 +ATOM 46 CA ALA A 25 22.452 3.457 8.165 0.001 +ATOM 47 CB ALA A 25 22.139 3.931 8.647 0.003 +ATOM 48 CA LYS A 26 20.775 0.063 8.644 0.002 +ATOM 49 CB LYS A 26 20.738 -2.008 10.069 0.001 +ATOM 50 CA ASN A 27 17.460 -0.588 6.888 0.004 +ATOM 51 CB ASN A 27 17.191 -1.841 7.973 0.004 +ATOM 52 CA THR A 28 17.494 2.776 5.186 0.003 +ATOM 53 CB THR A 28 18.456 3.758 5.418 0.006 +ATOM 54 CA THR A 29 15.220 3.334 2.194 0.001 +ATOM 55 CB THR A 29 13.865 3.584 2.473 0.003 +ATOM 56 CA ILE A 30 16.758 3.729 -1.258 0.001 +ATOM 57 CB ILE A 30 17.766 2.380 -1.818 0.002 +ATOM 58 CA PRO A 31 16.719 7.074 -3.083 0.000 +ATOM 59 CB PRO A 31 15.736 6.791 -3.969 0.002 +ATOM 60 CA THR A 32 19.277 8.360 -0.585 0.002 +ATOM 61 CB THR A 32 19.406 7.579 0.590 0.009 +ATOM 62 CA LYS A 33 21.835 11.152 -0.556 0.005 +ATOM 63 CB LYS A 33 22.729 12.838 -2.240 0.001 +ATOM 64 CA HIS A 34 23.856 11.367 2.655 0.006 +ATOM 65 CB HIS A 34 22.427 10.267 3.761 0.011 +ATOM 66 CA SER A 35 26.799 13.600 3.531 0.009 +ATOM 67 CB SER A 35 26.687 14.336 2.633 0.004 +ATOM 68 CA GLN A 36 29.750 14.052 5.921 0.007 +ATOM 69 CB GLN A 36 30.058 13.069 7.868 0.003 +ATOM 70 CA VAL A 37 32.614 16.498 6.601 0.001 +ATOM 71 CB VAL A 37 32.950 17.924 6.449 0.003 +ATOM 72 CA PHE A 38 35.899 14.667 7.428 0.002 +ATOM 73 CB PHE A 38 34.811 12.878 6.546 0.004 +ATOM 74 CA SER A 39 39.480 15.984 7.254 0.004 +ATOM 75 CB SER A 39 39.832 17.109 7.288 0.000 +ATOM 76 CA THR A 40 43.073 15.013 6.488 0.003 +ATOM 77 CB THR A 40 44.010 15.918 5.947 0.003 +ATOM 78 CA ALA A 41 44.945 13.741 9.555 0.013 +ATOM 79 CB ALA A 41 44.911 12.979 9.544 0.003 +ATOM 80 CA GLU A 42 48.380 15.373 9.139 0.014 +ATOM 81 CB GLU A 42 49.805 13.739 8.166 0.006 +ATOM 82 CA ASP A 43 50.565 18.406 8.293 0.002 +ATOM 83 CB ASP A 43 50.609 18.974 9.878 0.001 +ATOM 84 CA ASN A 44 50.766 18.400 4.524 0.005 +ATOM 85 CB ASN A 44 52.100 19.147 3.756 0.003 +ATOM 86 CA GLN A 45 48.607 15.366 3.921 0.000 +ATOM 87 CB GLN A 45 47.474 13.620 4.678 0.005 +ATOM 88 CA SER A 46 49.092 15.732 0.150 0.010 +ATOM 89 CB SER A 46 49.629 15.685 -0.899 0.001 +ATOM 90 CA ALA A 47 46.282 13.442 -1.005 0.002 +ATOM 91 CB ALA A 47 46.439 13.560 -1.730 0.000 +ATOM 92 CA VAL A 48 45.384 9.730 -1.058 0.001 +ATOM 93 CB VAL A 48 44.731 10.254 0.070 0.013 +ATOM 94 CA SER A 49 42.656 7.637 0.602 0.001 +ATOM 95 CB SER A 49 43.219 6.742 1.076 0.009 +ATOM 96 CA ILE A 50 39.130 6.182 0.632 0.008 +ATOM 97 CB ILE A 50 38.020 7.479 0.146 0.000 +ATOM 98 CA HIS A 51 38.106 2.610 1.478 0.004 +ATOM 99 CB HIS A 51 38.606 0.968 2.627 0.004 +ATOM 100 CA VAL A 52 34.376 1.847 1.263 0.001 +ATOM 101 CB VAL A 52 33.324 2.429 0.443 0.012 +ATOM 102 CA LEU A 53 32.772 -0.615 3.729 0.003 +ATOM 103 CB LEU A 53 34.229 -1.166 4.881 0.005 +ATOM 104 CA GLN A 54 29.372 -2.323 3.820 0.005 +ATOM 105 CB GLN A 54 27.951 -3.789 2.952 0.000 +ATOM 106 CA GLY A 55 28.507 -2.728 7.503 0.002 +ATOM 107 CA GLU A 56 27.850 -3.348 11.219 0.008 +ATOM 108 CB GLU A 56 25.641 -3.025 11.085 0.008 +ATOM 109 CA ARG A 57 31.366 -3.576 12.670 0.001 +ATOM 110 CB ARG A 57 32.245 -6.174 13.882 0.002 +ATOM 111 CA LYS A 58 33.168 -0.592 14.158 0.001 +ATOM 112 CB LYS A 58 31.262 -0.437 15.906 0.002 +ATOM 113 CA ARG A 59 36.541 -2.217 13.398 0.004 +ATOM 114 CB ARG A 59 38.659 -3.753 14.899 0.003 +ATOM 115 CA ALA A 60 36.700 -1.360 9.671 0.005 +ATOM 116 CB ALA A 60 37.150 -0.810 9.407 0.004 +ATOM 117 CA ALA A 61 38.640 -4.538 8.954 0.002 +ATOM 118 CB ALA A 61 39.266 -4.417 9.308 0.010 +ATOM 119 CA ASP A 62 35.689 -6.557 10.199 0.003 +ATOM 120 CB ASP A 62 36.118 -6.671 11.867 0.001 +ATOM 121 CA ASN A 63 33.384 -4.976 7.629 0.002 +ATOM 122 CB ASN A 63 32.741 -3.671 8.472 0.006 +ATOM 123 CA LYS A 64 33.337 -5.876 3.923 0.004 +ATOM 124 CB LYS A 64 32.439 -6.982 1.798 0.004 +ATOM 125 CA SER A 65 35.435 -3.528 1.841 0.003 +ATOM 126 CB SER A 65 36.544 -3.592 1.521 0.004 +ATOM 127 CA LEU A 66 33.447 -2.586 -1.286 0.001 +ATOM 128 CB LEU A 66 31.615 -2.571 -0.657 0.003 +ATOM 129 CA GLY A 67 36.307 -0.720 -2.924 0.001 +ATOM 130 CA GLN A 68 39.103 1.864 -2.766 0.002 +ATOM 131 CB GLN A 68 40.881 1.910 -1.415 0.007 +ATOM 132 CA PHE A 69 39.399 5.563 -3.582 0.001 +ATOM 133 CB PHE A 69 37.787 6.994 -4.340 0.002 +ATOM 134 CA ASN A 70 41.926 8.384 -4.054 0.001 +ATOM 135 CB ASN A 70 43.354 7.530 -3.675 0.002 +ATOM 136 CA LEU A 71 41.448 12.099 -4.559 0.003 +ATOM 137 CB LEU A 71 40.540 13.696 -3.965 0.001 +ATOM 138 CA ASP A 72 44.735 13.951 -4.764 0.005 +ATOM 139 CB ASP A 72 45.529 13.459 -6.160 0.006 +ATOM 140 CA GLY A 73 46.066 17.491 -4.929 0.003 +ATOM 141 CA ILE A 74 45.410 19.113 -1.534 0.003 +ATOM 142 CB ILE A 74 46.275 18.638 -0.025 0.002 +ATOM 143 CA ASN A 75 47.043 22.508 -1.053 0.005 +ATOM 144 CB ASN A 75 46.312 23.114 -2.417 0.003 +ATOM 145 CA PRO A 76 49.331 22.339 1.967 0.006 +ATOM 146 CB PRO A 76 50.116 22.933 1.036 0.004 +ATOM 147 CA ALA A 77 47.352 22.914 5.167 0.002 +ATOM 148 CB ALA A 77 46.622 22.847 5.023 0.007 +ATOM 149 CA PRO A 78 47.591 22.097 8.862 0.008 +ATOM 150 CB PRO A 78 47.312 23.430 8.946 0.007 +ATOM 151 CA ARG A 79 45.890 19.020 10.298 0.001 +ATOM 152 CB ARG A 79 45.875 17.103 12.597 0.002 +ATOM 153 CA GLY A 80 42.054 19.024 10.409 0.009 +ATOM 154 CA MET A 81 41.552 22.051 8.134 0.001 +ATOM 155 CB MET A 81 42.527 23.829 8.817 0.008 +ATOM 156 CA PRO A 82 40.833 20.614 4.680 0.010 +ATOM 157 CB PRO A 82 42.186 20.463 4.634 0.006 +ATOM 158 CA GLN A 83 37.119 19.856 4.551 0.003 +ATOM 159 CB GLN A 83 36.395 21.929 4.293 0.003 +ATOM 160 CA ILE A 84 36.595 17.664 1.519 0.001 +ATOM 161 CB ILE A 84 37.940 16.512 1.216 0.004 +ATOM 162 CA GLU A 85 32.933 16.885 0.888 0.001 +ATOM 163 CB GLU A 85 30.926 17.729 0.383 0.002 +ATOM 164 CA VAL A 86 31.244 13.477 0.810 0.003 +ATOM 165 CB VAL A 86 31.812 12.265 0.358 0.003 +ATOM 166 CA THR A 87 27.995 12.009 -0.610 0.002 +ATOM 167 CB THR A 87 27.318 12.959 -1.431 0.007 +ATOM 168 CA PHE A 88 27.100 8.293 -0.356 0.001 +ATOM 169 CB PHE A 88 28.586 6.982 0.680 0.000 +ATOM 170 CA ASP A 89 24.361 8.417 -2.963 0.001 +ATOM 171 CB ASP A 89 23.754 9.384 -4.262 0.001 +ATOM 172 CA ILE A 90 22.209 5.368 -3.793 0.004 +ATOM 173 CB ILE A 90 22.307 4.090 -2.545 0.001 +ATOM 174 CA ASP A 91 19.934 5.752 -6.839 0.002 +ATOM 175 CB ASP A 91 20.713 5.208 -8.225 0.001 +ATOM 176 CA ALA A 92 16.672 4.008 -7.688 0.001 +ATOM 177 CB ALA A 92 16.141 4.286 -8.120 0.001 +ATOM 178 CA ASP A 93 18.417 1.247 -9.582 0.008 +ATOM 179 CB ASP A 93 18.565 1.785 -11.189 0.004 +ATOM 180 CA GLY A 94 20.363 0.256 -6.457 0.011 +ATOM 181 CA ILE A 95 23.496 2.130 -7.534 0.003 +ATOM 182 CB ILE A 95 23.833 1.878 -9.258 0.003 +ATOM 183 CA LEU A 96 26.073 3.323 -4.974 0.002 +ATOM 184 CB LEU A 96 27.026 3.287 -3.266 0.002 +ATOM 185 CA HIS A 97 27.845 6.484 -6.109 0.004 +ATOM 186 CB HIS A 97 26.728 6.708 -7.874 0.001 +ATOM 187 CA VAL A 98 30.719 7.877 -4.041 0.008 +ATOM 188 CB VAL A 98 31.535 7.312 -3.002 0.003 +ATOM 189 CA SER A 99 32.249 11.344 -4.492 0.001 +ATOM 190 CB SER A 99 31.662 12.101 -5.117 0.012 +ATOM 191 CA ALA A 100 35.089 13.722 -3.523 0.013 +ATOM 192 CB ALA A 100 35.659 13.858 -3.983 0.005 +ATOM 193 CA LYS A 101 35.430 17.466 -2.994 0.008 +ATOM 194 CB LYS A 101 33.410 18.455 -4.143 0.006 +ATOM 195 CA ASP A 102 36.163 21.159 -3.473 0.009 +ATOM 196 CB ASP A 102 36.939 22.671 -3.811 0.000 +ATOM 197 CA LYS A 103 35.821 23.604 -0.573 0.003 +ATOM 198 CB LYS A 103 34.010 22.178 0.589 0.005 +ATOM 199 CA ASN A 104 39.342 24.626 -1.556 0.002 +ATOM 200 CB ASN A 104 40.959 24.870 -1.561 0.004 +ATOM 201 CA SER A 105 40.561 23.145 -4.891 0.003 +ATOM 202 CB SER A 105 41.361 22.569 -5.527 0.018 +ATOM 203 CA GLY A 106 37.889 21.968 -7.352 0.000 +ATOM 204 CA LYS A 107 38.877 18.282 -7.287 0.000 +ATOM 205 CB LYS A 107 41.320 18.541 -7.892 0.004 +ATOM 206 CA GLU A 108 36.236 15.599 -7.944 0.001 +ATOM 207 CB GLU A 108 34.080 15.093 -7.589 0.003 +ATOM 208 CA GLN A 109 36.877 11.868 -7.496 0.002 +ATOM 209 CB GLN A 109 38.897 11.306 -8.383 0.005 +ATOM 210 CA LYS A 110 34.201 9.295 -8.307 0.006 +ATOM 211 CB LYS A 110 31.908 10.177 -8.885 0.003 +ATOM 212 CA ILE A 111 33.583 5.639 -7.392 0.002 +ATOM 213 CB ILE A 111 34.128 4.609 -6.007 0.004 +ATOM 214 CA THR A 112 30.494 3.796 -8.598 0.001 +ATOM 215 CB THR A 112 29.755 4.314 -9.683 0.002 +ATOM 216 CA ILE A 113 29.342 0.406 -7.251 0.001 +ATOM 217 CB ILE A 113 30.141 0.447 -5.645 0.002 +ATOM 218 CA LYS A 114 26.805 -2.061 -8.729 0.002 +ATOM 219 CB LYS A 114 28.025 -3.746 -10.175 0.003 +ATOM 220 CA ALA A 115 23.765 -2.983 -6.625 0.001 +ATOM 221 CB ALA A 115 23.221 -2.668 -6.992 0.005 +ATOM 222 CA SER A 116 24.792 -6.627 -6.641 0.001 +ATOM 223 CB SER A 116 25.166 -6.996 -7.671 0.007 +ATOM 224 CA SER A 117 28.127 -5.794 -5.031 0.001 +ATOM 225 CB SER A 117 28.817 -5.119 -5.662 0.013 +ATOM 226 CA GLY A 118 28.356 -6.203 -1.242 0.003 +ATOM 227 CA LEU A 119 27.636 -9.179 1.018 0.006 +ATOM 228 CB LEU A 119 28.355 -8.932 2.817 0.000 +ATOM 229 CA ASN A 120 25.156 -11.870 0.034 0.037 +ATOM 230 CB ASN A 120 25.521 -13.471 0.171 0.000 +ATOM 231 CA GLU A 121 22.148 -12.060 2.361 0.030 +ATOM 232 CB GLU A 121 20.247 -13.037 1.273 0.019 +ATOM 233 CA ASP A 122 23.642 -14.986 4.315 0.003 +ATOM 234 CB ASP A 122 23.067 -16.482 3.769 0.006 +ATOM 235 CA GLU A 123 26.769 -12.945 4.822 0.007 +ATOM 236 CB GLU A 123 27.965 -13.216 2.979 0.002 +ATOM 237 CA ILE A 124 24.592 -9.903 5.445 0.016 +ATOM 238 CB ILE A 124 23.206 -9.495 4.401 0.001 +ATOM 239 CA GLN A 125 22.925 -11.840 8.295 0.009 +ATOM 240 CB GLN A 125 21.579 -13.745 7.991 0.007 +ATOM 241 CA LYS A 126 26.345 -12.994 9.396 0.012 +ATOM 242 CB LYS A 126 28.656 -14.001 9.327 0.001 +ATOM 243 CA MET A 127 27.164 -9.307 9.549 0.012 +ATOM 244 CB MET A 127 29.368 -9.570 9.458 0.004 +ATOM 245 CA VAL A 128 24.407 -8.784 12.193 0.002 +ATOM 246 CB VAL A 128 23.041 -8.668 11.914 0.017 +ATOM 247 CA ARG A 129 25.121 -12.186 13.706 0.002 +ATOM 248 CB ARG A 129 24.316 -14.683 12.236 0.000 +ATOM 249 CA ASP A 130 28.734 -11.311 14.534 0.013 +ATOM 250 CB ASP A 130 29.683 -12.340 13.575 0.003 +ATOM 251 CA ALA A 131 28.131 -7.591 15.007 0.007 +ATOM 252 CB ALA A 131 27.706 -7.164 14.584 0.001 +ATOM 253 CA GLU A 132 26.057 -8.243 18.184 0.012 +ATOM 254 CB GLU A 132 23.900 -9.241 17.911 0.008 +ATOM 255 CA ALA A 133 28.444 -11.017 19.277 0.006 +ATOM 256 CB ALA A 133 28.645 -11.646 18.894 0.002 +ATOM 257 CA ASN A 134 31.242 -8.494 19.441 0.020 +ATOM 258 CB ASN A 134 31.956 -9.517 18.394 0.002 +ATOM 259 CA ALA A 135 28.964 -5.607 20.402 0.026 +ATOM 260 CB ALA A 135 28.238 -5.641 20.636 0.002 +ATOM 261 CA GLU A 136 30.997 -4.851 23.590 0.033 +ATOM 262 CB GLU A 136 31.366 -6.612 25.120 0.001 +ATOM 263 CA ALA A 137 34.214 -5.667 21.762 0.003 +ATOM 264 CB ALA A 137 34.395 -6.331 21.417 0.023 +ATOM 265 CA ASP A 138 33.390 -2.910 19.344 0.003 +ATOM 266 CB ASP A 138 32.767 -3.771 17.992 0.003 +ATOM 267 CA ARG A 139 32.549 -0.714 22.330 0.001 +ATOM 268 CB ARG A 139 30.619 0.327 24.373 0.002 +ATOM 269 CA LYS A 140 36.054 -1.237 23.683 0.009 +ATOM 270 CB LYS A 140 36.401 -2.629 25.794 0.001 +ATOM 271 CA PHE A 141 37.695 -1.230 20.224 0.012 +ATOM 272 CB PHE A 141 38.100 -0.487 18.086 0.006 +ATOM 273 CA GLU A 142 36.344 2.295 19.615 0.005 +ATOM 274 CB GLU A 142 34.030 2.785 19.934 0.016 +ATOM 275 CA GLU A 143 36.815 3.158 23.254 0.000 +ATOM 276 CB GLU A 143 36.257 2.529 25.309 0.005 +ATOM 277 CA LEU A 144 40.535 3.044 22.610 0.001 +ATOM 278 CB LEU A 144 41.873 1.672 22.212 0.000 +ATOM 279 CA VAL A 145 40.121 4.836 19.272 0.003 +ATOM 280 CB VAL A 145 39.980 4.453 17.891 0.004 +ATOM 281 CA GLN A 146 38.623 7.929 20.875 0.001 +ATOM 282 CB GLN A 146 36.888 8.962 21.827 0.004 +ATOM 283 CA THR A 147 40.933 7.758 23.859 0.004 +ATOM 284 CB THR A 147 41.663 6.872 24.603 0.015 +ATOM 285 CA ARG A 148 44.119 7.809 21.793 0.003 +ATOM 286 CB ARG A 148 44.487 6.031 19.313 0.004 +ATOM 287 CA ASN A 149 42.591 10.051 19.137 0.004 +ATOM 288 CB ASN A 149 41.971 9.395 17.687 0.004 +ATOM 289 CA GLN A 150 42.376 12.728 21.770 0.002 +ATOM 290 CB GLN A 150 40.605 12.213 23.014 0.002 +ATOM 291 CA GLY A 151 46.008 12.186 22.608 0.002 +ATOM 292 CA ASP A 152 47.081 12.621 18.995 0.001 +ATOM 293 CB ASP A 152 47.199 12.239 17.359 0.004 +ATOM 294 CA HIS A 153 45.363 15.968 19.111 0.002 +ATOM 295 CB HIS A 153 44.068 17.591 19.569 0.002 +ATOM 296 CA LEU A 154 47.118 16.603 22.387 0.000 +ATOM 297 CB LEU A 154 46.963 16.143 24.259 0.002 +ATOM 298 CA LEU A 155 50.396 15.485 20.866 0.001 +ATOM 299 CB LEU A 155 51.675 14.093 20.390 0.004 +ATOM 300 CA HIS A 156 49.822 17.549 17.746 0.004 +ATOM 301 CB HIS A 156 49.452 17.802 15.692 0.003 +ATOM 302 CA SER A 157 48.527 20.551 19.670 0.002 +ATOM 303 CB SER A 157 47.404 20.568 19.905 0.001 +ATOM 304 CA THR A 158 51.338 20.451 22.228 0.009 +ATOM 305 CB THR A 158 51.718 20.639 23.576 0.006 +ATOM 306 CA ARG A 159 54.082 19.565 19.787 0.026 +ATOM 307 CB ARG A 159 55.222 16.887 19.205 0.000 +ATOM 308 CA LYS A 160 53.905 22.953 18.031 0.023 +ATOM 309 CB LYS A 160 51.385 23.710 17.342 0.026 +ATOM 310 CA GLN A 161 52.279 24.753 20.938 0.007 +ATOM 311 CB GLN A 161 50.235 24.594 21.903 0.002 +ATOM 312 CA VAL A 162 55.504 24.584 22.894 0.002 +ATOM 313 CB VAL A 162 56.294 23.444 23.095 0.007 +ATOM 314 CA GLU A 163 57.521 25.518 19.782 0.013 +ATOM 315 CB GLU A 163 57.206 25.422 17.443 0.008 +ATOM 316 CA GLU A 164 55.424 28.678 19.334 0.006 +ATOM 317 CB GLU A 164 53.253 29.302 18.874 0.006 +ATOM 318 CA ALA A 165 56.149 29.485 22.988 0.005 +ATOM 319 CB ALA A 165 55.959 29.072 23.579 0.005 +ATOM 320 CA GLY A 166 59.844 29.343 22.203 0.002 +ATOM 321 CA ASP A 167 61.684 31.602 24.643 0.002 +ATOM 322 CB ASP A 167 63.082 32.121 23.825 0.014 +ATOM 323 CA LYS A 168 58.433 32.281 26.426 0.001 +ATOM 324 CB LYS A 168 56.590 33.524 25.216 0.002 +ATOM 325 CA LEU A 169 58.459 28.795 27.965 0.002 +ATOM 326 CB LEU A 169 57.813 27.006 27.450 0.002 +ATOM 327 CA PRO A 170 60.552 27.839 31.037 0.001 +ATOM 328 CB PRO A 170 59.544 28.463 31.691 0.003 +ATOM 329 CA ALA A 171 63.345 25.377 30.351 0.002 +ATOM 330 CB ALA A 171 64.077 25.491 30.430 0.007 +ATOM 331 CA ASP A 172 62.291 23.405 33.422 0.001 +ATOM 332 CB ASP A 172 62.927 23.875 34.941 0.003 +ATOM 333 CA ASP A 173 58.797 23.347 31.957 0.003 +ATOM 334 CB ASP A 173 57.968 24.660 32.654 0.008 +ATOM 335 CA LYS A 174 60.051 22.593 28.440 0.001 +ATOM 336 CB LYS A 174 61.146 22.971 26.190 0.003 +ATOM 337 CA THR A 175 62.065 19.631 29.624 0.000 +ATOM 338 CB THR A 175 63.255 19.614 30.331 0.002 +ATOM 339 CA ALA A 176 59.134 17.923 31.394 0.004 +ATOM 340 CB ALA A 176 58.848 18.181 32.053 0.007 +ATOM 341 CA ILE A 177 56.821 18.464 28.438 0.003 +ATOM 342 CB ILE A 177 56.238 19.987 29.222 0.000 +ATOM 343 CA GLU A 178 59.326 17.129 25.935 0.005 +ATOM 344 CB GLU A 178 60.334 18.617 24.611 0.000 +ATOM 345 CA SER A 179 59.687 14.013 28.017 0.006 +ATOM 346 CB SER A 179 60.443 14.017 28.858 0.002 +ATOM 347 CA ALA A 180 55.909 13.780 28.331 0.004 +ATOM 348 CB ALA A 180 55.493 14.220 28.760 0.013 +ATOM 349 CA LEU A 181 55.461 14.268 24.587 0.001 +ATOM 350 CB LEU A 181 55.114 16.048 23.908 0.001 +ATOM 351 CA THR A 182 57.970 11.515 23.839 0.002 +ATOM 352 CB THR A 182 59.361 11.503 23.879 0.002 +ATOM 353 CA ALA A 183 56.189 9.165 26.198 0.001 +ATOM 354 CB ALA A 183 56.156 9.248 26.932 0.004 +ATOM 355 CA LEU A 184 52.868 10.037 24.638 0.002 +ATOM 356 CB LEU A 184 51.243 11.102 24.537 0.006 +ATOM 357 CA GLU A 185 54.276 9.356 21.189 0.003 +ATOM 358 CB GLU A 185 55.513 10.055 19.453 0.004 +ATOM 359 CA THR A 186 55.412 5.961 22.425 0.002 +ATOM 360 CB THR A 186 56.563 5.561 23.106 0.001 +ATOM 361 CA ALA A 187 52.083 5.482 24.193 0.003 +ATOM 362 CB ALA A 187 51.829 5.872 24.753 0.004 +ATOM 363 CA LEU A 188 50.311 6.268 20.922 0.003 +ATOM 364 CB LEU A 188 49.590 8.041 20.689 0.000 +ATOM 365 CA LYS A 189 52.160 3.478 19.144 0.003 +ATOM 366 CB LYS A 189 54.287 4.392 18.081 0.003 +ATOM 367 CA GLY A 190 50.492 0.720 21.142 0.004 +ATOM 368 CA GLU A 191 47.175 -0.729 22.317 0.005 +ATOM 369 CB GLU A 191 46.650 -1.601 20.276 0.001 +ATOM 370 CA ASP A 192 46.854 0.136 26.004 0.004 +ATOM 371 CB ASP A 192 47.573 -0.125 27.543 0.001 +ATOM 372 CA LYS A 193 44.274 2.851 26.557 0.010 +ATOM 373 CB LYS A 193 41.846 3.212 27.146 0.002 +ATOM 374 CA ALA A 194 45.284 3.192 30.189 0.002 +ATOM 375 CB ALA A 194 45.251 2.653 30.681 0.006 +ATOM 376 CA ALA A 195 48.882 3.834 29.130 0.003 +ATOM 377 CB ALA A 195 49.314 3.340 28.775 0.006 +ATOM 378 CA ILE A 196 47.728 6.464 26.674 0.002 +ATOM 379 CB ILE A 196 47.221 5.791 25.124 0.003 +ATOM 380 CA GLU A 197 45.418 7.912 29.298 0.002 +ATOM 381 CB GLU A 197 43.442 6.976 29.661 0.006 +ATOM 382 CA ALA A 198 48.162 7.523 31.894 0.003 +ATOM 383 CB ALA A 198 48.533 6.883 32.015 0.018 +ATOM 384 CA LYS A 199 50.656 9.475 29.786 0.006 +ATOM 385 CB LYS A 199 52.476 8.017 28.707 0.003 +ATOM 386 CA MET A 200 47.987 11.990 28.666 0.003 +ATOM 387 CB MET A 200 46.411 11.516 27.287 0.006 +ATOM 388 CA GLN A 201 47.567 12.996 32.281 0.003 +ATOM 389 CB GLN A 201 47.009 11.784 34.075 0.001 +ATOM 390 CA GLU A 202 51.321 13.162 32.629 0.003 +ATOM 391 CB GLU A 202 53.443 12.434 32.356 0.002 +ATOM 392 CA LEU A 203 51.241 15.694 29.795 0.003 +ATOM 393 CB LEU A 203 51.208 15.546 27.868 0.009 +ATOM 394 CA ALA A 204 48.352 17.396 31.564 0.004 +ATOM 395 CB ALA A 204 47.700 17.113 31.668 0.008 +ATOM 396 CA GLN A 205 50.315 17.225 34.811 0.006 +ATOM 397 CB GLN A 205 49.676 15.532 36.118 0.002 +ATOM 398 CA VAL A 206 53.098 19.376 33.383 0.012 +ATOM 399 CB VAL A 206 53.870 18.266 32.994 0.012 +ATOM 400 CA SER A 207 51.811 21.740 30.686 0.007 +ATOM 401 CB SER A 207 51.594 20.953 29.852 0.001 +ATOM 402 CA GLN A 208 50.225 24.240 33.102 0.002 +ATOM 403 CB GLN A 208 49.411 24.505 35.169 0.004 +ATOM 404 CA LYS A 209 52.621 27.059 32.206 0.001 +ATOM 405 CB LYS A 209 54.015 29.189 32.287 0.002 +ATOM 406 CA LEU A 210 52.437 26.251 28.500 0.002 +ATOM 407 CB LEU A 210 52.454 25.466 26.730 0.002 +ATOM 408 CA MET A 211 48.650 26.432 28.644 0.010 +ATOM 409 CB MET A 211 48.093 24.383 28.146 0.004 +ATOM 410 CA GLU A 212 48.933 29.807 30.276 0.002 +ATOM 411 CB GLU A 212 50.261 31.108 31.510 0.002 +ATOM 412 CA ILE A 213 51.253 30.833 27.481 0.001 +ATOM 413 CB ILE A 213 52.976 30.859 27.828 0.004 +ATOM 414 CA ALA A 214 49.155 29.003 24.869 0.002 +ATOM 415 CB ALA A 214 49.066 28.265 24.865 0.018 +ATOM 416 CA GLN A 215 45.951 30.682 26.009 0.004 +ATOM 417 CB GLN A 215 44.630 31.729 27.485 0.001 +TER +ATOM 418 CA ASN B 1 36.009 16.810 12.884 0.003 +ATOM 419 CB ASN B 1 35.914 18.347 13.584 0.001 +ATOM 420 CA ARG B 2 36.822 13.214 11.979 0.003 +ATOM 421 CB ARG B 2 35.893 10.890 13.639 0.001 +ATOM 422 CA LEU B 3 40.158 12.738 10.213 0.005 +ATOM 423 CB LEU B 3 41.237 13.996 11.299 0.000 +ATOM 424 CA LEU B 4 40.450 9.821 7.735 0.006 +ATOM 425 CB LEU B 4 38.715 9.342 8.571 0.005 +ATOM 426 CA LEU B 5 43.966 8.871 6.547 0.004 +ATOM 427 CB LEU B 5 44.766 7.623 7.764 0.003 +ATOM 428 CA THR B 6 46.294 8.533 3.598 0.003 +ATOM 429 CB THR B 6 47.249 9.421 3.143 0.002 +ATOM 430 CA GLY B 7 47.318 5.435 1.711 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.30 ENERGY -3.97094E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.002 +ATOM 2 CB VAL A 1 2.665 0.759 -0.218 0.005 +ATOM 3 CA LEU A 2 3.763 -3.795 0.000 0.010 +ATOM 4 CB LEU A 2 3.072 -5.290 -1.006 0.000 +ATOM 5 CA LEU A 3 7.558 -3.845 0.320 0.037 +ATOM 6 CB LEU A 3 8.172 -4.655 -1.390 0.009 +ATOM 7 CA LEU A 4 10.208 -1.080 0.294 0.003 +ATOM 8 CB LEU A 4 9.906 0.018 1.857 0.001 +ATOM 9 CA ASP A 5 13.636 -1.432 -1.281 0.002 +ATOM 10 CB ASP A 5 13.474 -0.892 -2.893 0.003 +ATOM 11 CA VAL A 6 16.086 -1.010 1.619 0.004 +ATOM 12 CB VAL A 6 15.287 -1.466 2.701 0.002 +ATOM 13 CA THR A 7 19.859 -1.046 2.276 0.002 +ATOM 14 CB THR A 7 20.497 0.053 2.799 0.010 +ATOM 15 CA PRO A 8 20.341 -4.117 4.503 0.003 +ATOM 16 CB PRO A 8 20.830 -4.685 3.402 0.003 +ATOM 17 CA LEU A 9 23.710 -3.137 6.004 0.000 +ATOM 18 CB LEU A 9 24.785 -4.751 6.240 0.005 +ATOM 19 CA SER A 10 25.409 0.105 6.880 0.002 +ATOM 20 CB SER A 10 25.403 0.261 8.032 0.009 +ATOM 21 CA LEU A 11 27.378 1.933 4.189 0.000 +ATOM 22 CB LEU A 11 26.424 1.476 2.556 0.002 +ATOM 23 CA GLY A 12 30.796 3.215 5.280 0.003 +ATOM 24 CA ILE A 13 34.121 5.010 5.491 0.001 +ATOM 25 CB ILE A 13 33.490 6.367 6.435 0.003 +ATOM 26 CA GLU A 14 37.454 4.416 7.253 0.014 +ATOM 27 CB GLU A 14 39.138 3.007 7.412 0.003 +ATOM 28 CA THR A 15 38.998 5.924 10.436 0.001 +ATOM 29 CB THR A 15 38.719 6.116 11.850 0.015 +ATOM 30 CA MET A 16 42.400 7.121 11.691 0.001 +ATOM 31 CB MET A 16 42.877 9.020 12.557 0.001 +ATOM 32 CA GLY A 17 43.020 3.988 13.731 0.001 +ATOM 33 CA GLY A 18 40.504 1.587 12.158 0.005 +ATOM 34 CA VAL A 19 36.841 2.565 12.642 0.009 +ATOM 35 CB VAL A 19 36.306 3.310 13.718 0.001 +ATOM 36 CA MET A 20 34.196 2.598 9.895 0.006 +ATOM 37 CB MET A 20 32.359 1.719 9.263 0.004 +ATOM 38 CA THR A 21 32.000 5.680 10.578 0.005 +ATOM 39 CB THR A 21 30.980 6.359 11.348 0.024 +ATOM 40 CA THR A 22 28.784 5.104 8.663 0.001 +ATOM 41 CB THR A 22 27.663 4.540 9.310 0.000 +ATOM 42 CA LEU A 23 27.226 7.531 6.185 0.001 +ATOM 43 CB LEU A 23 28.746 8.508 5.434 0.001 +ATOM 44 CA ILE A 24 24.354 5.143 5.353 0.000 +ATOM 45 CB ILE A 24 23.828 5.458 3.690 0.003 +ATOM 46 CA ALA A 25 22.459 3.426 8.176 0.002 +ATOM 47 CB ALA A 25 22.142 3.891 8.668 0.003 +ATOM 48 CA LYS A 26 20.778 0.026 8.648 0.002 +ATOM 49 CB LYS A 26 20.739 -2.051 10.062 0.001 +ATOM 50 CA ASN A 27 17.458 -0.617 6.894 0.003 +ATOM 51 CB ASN A 27 17.189 -1.871 7.969 0.003 +ATOM 52 CA THR A 28 17.497 2.754 5.202 0.005 +ATOM 53 CB THR A 28 18.452 3.730 5.430 0.005 +ATOM 54 CA THR A 29 15.224 3.330 2.204 0.001 +ATOM 55 CB THR A 29 13.863 3.571 2.489 0.002 +ATOM 56 CA ILE A 30 16.760 3.722 -1.235 0.000 +ATOM 57 CB ILE A 30 17.768 2.376 -1.810 0.002 +ATOM 58 CA PRO A 31 16.724 7.086 -3.059 0.001 +ATOM 59 CB PRO A 31 15.740 6.800 -3.946 0.001 +ATOM 60 CA THR A 32 19.274 8.346 -0.547 0.002 +ATOM 61 CB THR A 32 19.403 7.567 0.626 0.007 +ATOM 62 CA LYS A 33 21.839 11.148 -0.519 0.005 +ATOM 63 CB LYS A 33 22.733 12.837 -2.192 0.001 +ATOM 64 CA HIS A 34 23.861 11.358 2.693 0.008 +ATOM 65 CB HIS A 34 22.431 10.251 3.791 0.010 +ATOM 66 CA SER A 35 26.810 13.584 3.583 0.011 +ATOM 67 CB SER A 35 26.687 14.317 2.692 0.005 +ATOM 68 CA GLN A 36 29.761 14.031 5.970 0.010 +ATOM 69 CB GLN A 36 30.062 13.033 7.922 0.003 +ATOM 70 CA VAL A 37 32.621 16.465 6.653 0.003 +ATOM 71 CB VAL A 37 32.951 17.890 6.519 0.005 +ATOM 72 CA PHE A 38 35.901 14.641 7.485 0.005 +ATOM 73 CB PHE A 38 34.807 12.849 6.595 0.004 +ATOM 74 CA SER A 39 39.479 15.956 7.310 0.003 +ATOM 75 CB SER A 39 39.832 17.077 7.352 0.001 +ATOM 76 CA THR A 40 43.069 14.972 6.543 0.002 +ATOM 77 CB THR A 40 44.013 15.889 6.002 0.002 +ATOM 78 CA ALA A 41 44.953 13.703 9.608 0.025 +ATOM 79 CB ALA A 41 44.918 12.939 9.593 0.003 +ATOM 80 CA GLU A 42 48.395 15.323 9.176 0.024 +ATOM 81 CB GLU A 42 49.807 13.712 8.218 0.009 +ATOM 82 CA ASP A 43 50.564 18.360 8.367 0.001 +ATOM 83 CB ASP A 43 50.610 18.932 9.951 0.002 +ATOM 84 CA ASN A 44 50.765 18.385 4.588 0.007 +ATOM 85 CB ASN A 44 52.098 19.126 3.829 0.003 +ATOM 86 CA GLN A 45 48.612 15.353 3.982 0.000 +ATOM 87 CB GLN A 45 47.474 13.602 4.725 0.004 +ATOM 88 CA SER A 46 49.087 15.718 0.204 0.011 +ATOM 89 CB SER A 46 49.629 15.679 -0.839 0.002 +ATOM 90 CA ALA A 47 46.280 13.431 -0.956 0.002 +ATOM 91 CB ALA A 47 46.440 13.562 -1.678 0.001 +ATOM 92 CA VAL A 48 45.389 9.728 -1.017 0.001 +ATOM 93 CB VAL A 48 44.734 10.257 0.116 0.014 +ATOM 94 CA SER A 49 42.658 7.623 0.625 0.000 +ATOM 95 CB SER A 49 43.218 6.724 1.107 0.010 +ATOM 96 CA ILE A 50 39.131 6.174 0.664 0.010 +ATOM 97 CB ILE A 50 38.021 7.472 0.175 0.000 +ATOM 98 CA HIS A 51 38.098 2.614 1.482 0.007 +ATOM 99 CB HIS A 51 38.607 0.946 2.633 0.005 +ATOM 100 CA VAL A 52 34.377 1.833 1.279 0.001 +ATOM 101 CB VAL A 52 33.334 2.419 0.463 0.015 +ATOM 102 CA LEU A 53 32.774 -0.629 3.727 0.003 +ATOM 103 CB LEU A 53 34.233 -1.185 4.874 0.006 +ATOM 104 CA GLN A 54 29.373 -2.337 3.821 0.007 +ATOM 105 CB GLN A 54 27.953 -3.806 2.943 0.000 +ATOM 106 CA GLY A 55 28.509 -2.764 7.504 0.005 +ATOM 107 CA GLU A 56 27.863 -3.390 11.202 0.008 +ATOM 108 CB GLU A 56 25.651 -3.071 11.077 0.006 +ATOM 109 CA ARG A 57 31.368 -3.626 12.656 0.001 +ATOM 110 CB ARG A 57 32.251 -6.230 13.864 0.002 +ATOM 111 CA LYS A 58 33.164 -0.652 14.159 0.002 +ATOM 112 CB LYS A 58 31.265 -0.504 15.905 0.003 +ATOM 113 CA ARG A 59 36.542 -2.269 13.390 0.003 +ATOM 114 CB ARG A 59 38.663 -3.817 14.886 0.003 +ATOM 115 CA ALA A 60 36.697 -1.403 9.661 0.003 +ATOM 116 CB ALA A 60 37.155 -0.846 9.409 0.002 +ATOM 117 CA ALA A 61 38.646 -4.579 8.938 0.002 +ATOM 118 CB ALA A 61 39.276 -4.462 9.294 0.011 +ATOM 119 CA ASP A 62 35.696 -6.598 10.180 0.003 +ATOM 120 CB ASP A 62 36.122 -6.718 11.848 0.001 +ATOM 121 CA ASN A 63 33.388 -5.003 7.610 0.002 +ATOM 122 CB ASN A 63 32.744 -3.700 8.458 0.006 +ATOM 123 CA LYS A 64 33.329 -5.897 3.906 0.005 +ATOM 124 CB LYS A 64 32.436 -6.992 1.780 0.005 +ATOM 125 CA SER A 65 35.435 -3.544 1.826 0.003 +ATOM 126 CB SER A 65 36.546 -3.602 1.504 0.005 +ATOM 127 CA LEU A 66 33.449 -2.594 -1.293 0.001 +ATOM 128 CB LEU A 66 31.622 -2.576 -0.664 0.003 +ATOM 129 CA GLY A 67 36.315 -0.712 -2.925 0.001 +ATOM 130 CA GLN A 68 39.099 1.870 -2.760 0.002 +ATOM 131 CB GLN A 68 40.886 1.916 -1.408 0.006 +ATOM 132 CA PHE A 69 39.403 5.574 -3.560 0.002 +ATOM 133 CB PHE A 69 37.788 7.007 -4.310 0.003 +ATOM 134 CA ASN A 70 41.926 8.383 -4.016 0.001 +ATOM 135 CB ASN A 70 43.355 7.536 -3.641 0.002 +ATOM 136 CA LEU A 71 41.447 12.119 -4.517 0.003 +ATOM 137 CB LEU A 71 40.542 13.706 -3.916 0.001 +ATOM 138 CA ASP A 72 44.735 13.960 -4.710 0.004 +ATOM 139 CB ASP A 72 45.536 13.470 -6.113 0.008 +ATOM 140 CA GLY A 73 46.069 17.491 -4.868 0.004 +ATOM 141 CA ILE A 74 45.422 19.123 -1.462 0.002 +ATOM 142 CB ILE A 74 46.275 18.630 0.040 0.003 +ATOM 143 CA ASN A 75 47.032 22.502 -0.977 0.004 +ATOM 144 CB ASN A 75 46.312 23.116 -2.328 0.002 +ATOM 145 CA PRO A 76 49.337 22.335 2.049 0.004 +ATOM 146 CB PRO A 76 50.119 22.928 1.123 0.004 +ATOM 147 CA ALA A 77 47.351 22.891 5.260 0.002 +ATOM 148 CB ALA A 77 46.629 22.830 5.105 0.008 +ATOM 149 CA PRO A 78 47.592 22.067 8.935 0.007 +ATOM 150 CB PRO A 78 47.319 23.389 9.026 0.007 +ATOM 151 CA ARG A 79 45.890 18.981 10.362 0.001 +ATOM 152 CB ARG A 79 45.876 17.050 12.665 0.003 +ATOM 153 CA GLY A 80 42.064 18.978 10.482 0.007 +ATOM 154 CA MET A 81 41.538 22.002 8.208 0.001 +ATOM 155 CB MET A 81 42.534 23.788 8.897 0.007 +ATOM 156 CA PRO A 82 40.846 20.599 4.762 0.011 +ATOM 157 CB PRO A 82 42.186 20.445 4.714 0.005 +ATOM 158 CA GLN A 83 37.112 19.833 4.637 0.002 +ATOM 159 CB GLN A 83 36.391 21.906 4.374 0.003 +ATOM 160 CA ILE A 84 36.602 17.658 1.578 0.001 +ATOM 161 CB ILE A 84 37.939 16.506 1.274 0.005 +ATOM 162 CA GLU A 85 32.932 16.876 0.958 0.001 +ATOM 163 CB GLU A 85 30.926 17.724 0.451 0.002 +ATOM 164 CA VAL A 86 31.245 13.469 0.857 0.003 +ATOM 165 CB VAL A 86 31.819 12.258 0.406 0.003 +ATOM 166 CA THR A 87 28.005 12.007 -0.569 0.004 +ATOM 167 CB THR A 87 27.327 12.951 -1.382 0.011 +ATOM 168 CA PHE A 88 27.098 8.293 -0.325 0.004 +ATOM 169 CB PHE A 88 28.587 6.972 0.709 0.001 +ATOM 170 CA ASP A 89 24.359 8.419 -2.936 0.000 +ATOM 171 CB ASP A 89 23.754 9.391 -4.224 0.001 +ATOM 172 CA ILE A 90 22.213 5.377 -3.762 0.006 +ATOM 173 CB ILE A 90 22.306 4.091 -2.526 0.001 +ATOM 174 CA ASP A 91 19.934 5.766 -6.811 0.003 +ATOM 175 CB ASP A 91 20.717 5.228 -8.204 0.002 +ATOM 176 CA ALA A 92 16.668 4.030 -7.671 0.001 +ATOM 177 CB ALA A 92 16.142 4.312 -8.101 0.002 +ATOM 178 CA ASP A 93 18.422 1.274 -9.569 0.008 +ATOM 179 CB ASP A 93 18.565 1.823 -11.182 0.003 +ATOM 180 CA GLY A 94 20.375 0.268 -6.447 0.011 +ATOM 181 CA ILE A 95 23.508 2.156 -7.534 0.002 +ATOM 182 CB ILE A 95 23.835 1.905 -9.253 0.003 +ATOM 183 CA LEU A 96 26.072 3.331 -4.956 0.003 +ATOM 184 CB LEU A 96 27.024 3.291 -3.251 0.002 +ATOM 185 CA HIS A 97 27.847 6.494 -6.083 0.006 +ATOM 186 CB HIS A 97 26.728 6.728 -7.849 0.001 +ATOM 187 CA VAL A 98 30.732 7.891 -4.002 0.010 +ATOM 188 CB VAL A 98 31.539 7.319 -2.979 0.004 +ATOM 189 CA SER A 99 32.254 11.360 -4.452 0.001 +ATOM 190 CB SER A 99 31.664 12.105 -5.079 0.011 +ATOM 191 CA ALA A 100 35.085 13.723 -3.465 0.013 +ATOM 192 CB ALA A 100 35.663 13.870 -3.936 0.003 +ATOM 193 CA LYS A 101 35.421 17.476 -2.923 0.007 +ATOM 194 CB LYS A 101 33.407 18.468 -4.072 0.006 +ATOM 195 CA ASP A 102 36.162 21.154 -3.399 0.009 +ATOM 196 CB ASP A 102 36.940 22.676 -3.728 0.001 +ATOM 197 CA LYS A 103 35.820 23.593 -0.482 0.005 +ATOM 198 CB LYS A 103 34.019 22.169 0.668 0.005 +ATOM 199 CA ASN A 104 39.349 24.621 -1.475 0.001 +ATOM 200 CB ASN A 104 40.968 24.873 -1.469 0.008 +ATOM 201 CA SER A 105 40.566 23.158 -4.797 0.004 +ATOM 202 CB SER A 105 41.355 22.585 -5.454 0.017 +ATOM 203 CA GLY A 106 37.893 21.988 -7.270 0.000 +ATOM 204 CA LYS A 107 38.877 18.303 -7.222 0.000 +ATOM 205 CB LYS A 107 41.325 18.558 -7.827 0.004 +ATOM 206 CA GLU A 108 36.242 15.618 -7.882 0.003 +ATOM 207 CB GLU A 108 34.087 15.112 -7.532 0.003 +ATOM 208 CA GLN A 109 36.881 11.888 -7.459 0.003 +ATOM 209 CB GLN A 109 38.894 11.326 -8.340 0.005 +ATOM 210 CA LYS A 110 34.211 9.318 -8.266 0.008 +ATOM 211 CB LYS A 110 31.909 10.201 -8.841 0.003 +ATOM 212 CA ILE A 111 33.584 5.657 -7.359 0.002 +ATOM 213 CB ILE A 111 34.133 4.620 -5.986 0.002 +ATOM 214 CA THR A 112 30.490 3.821 -8.589 0.000 +ATOM 215 CB THR A 112 29.761 4.339 -9.666 0.003 +ATOM 216 CA ILE A 113 29.354 0.426 -7.242 0.000 +ATOM 217 CB ILE A 113 30.145 0.457 -5.641 0.001 +ATOM 218 CA LYS A 114 26.801 -2.036 -8.739 0.002 +ATOM 219 CB LYS A 114 28.023 -3.715 -10.189 0.002 +ATOM 220 CA ALA A 115 23.767 -2.959 -6.629 0.001 +ATOM 221 CB ALA A 115 23.225 -2.653 -7.004 0.006 +ATOM 222 CA SER A 116 24.795 -6.612 -6.666 0.001 +ATOM 223 CB SER A 116 25.160 -6.976 -7.698 0.008 +ATOM 224 CA SER A 117 28.128 -5.785 -5.050 0.001 +ATOM 225 CB SER A 117 28.809 -5.108 -5.679 0.011 +ATOM 226 CA GLY A 118 28.353 -6.203 -1.264 0.002 +ATOM 227 CA LEU A 119 27.647 -9.185 0.998 0.007 +ATOM 228 CB LEU A 119 28.359 -8.947 2.787 0.000 +ATOM 229 CA ASN A 120 25.142 -11.880 0.000 0.050 +ATOM 230 CB ASN A 120 25.523 -13.478 0.126 0.000 +ATOM 231 CA GLU A 121 22.134 -12.096 2.306 0.043 +ATOM 232 CB GLU A 121 20.261 -13.044 1.238 0.029 +ATOM 233 CA ASP A 122 23.632 -15.001 4.257 0.005 +ATOM 234 CB ASP A 122 23.068 -16.506 3.707 0.006 +ATOM 235 CA GLU A 123 26.781 -12.962 4.787 0.012 +ATOM 236 CB GLU A 123 27.969 -13.235 2.937 0.002 +ATOM 237 CA ILE A 124 24.590 -9.930 5.421 0.027 +ATOM 238 CB ILE A 124 23.206 -9.518 4.373 0.001 +ATOM 239 CA GLN A 125 22.911 -11.893 8.238 0.017 +ATOM 240 CB GLN A 125 21.578 -13.777 7.937 0.009 +ATOM 241 CA LYS A 126 26.345 -13.024 9.361 0.016 +ATOM 242 CB LYS A 126 28.660 -14.038 9.281 0.001 +ATOM 243 CA MET A 127 27.175 -9.347 9.530 0.019 +ATOM 244 CB MET A 127 29.364 -9.605 9.426 0.007 +ATOM 245 CA VAL A 128 24.423 -8.841 12.152 0.005 +ATOM 246 CB VAL A 128 23.048 -8.725 11.877 0.019 +ATOM 247 CA ARG A 129 25.113 -12.239 13.670 0.003 +ATOM 248 CB ARG A 129 24.317 -14.732 12.187 0.000 +ATOM 249 CA ASP A 130 28.740 -11.362 14.495 0.019 +ATOM 250 CB ASP A 130 29.682 -12.398 13.531 0.004 +ATOM 251 CA ALA A 131 28.124 -7.648 15.007 0.015 +ATOM 252 CB ALA A 131 27.710 -7.224 14.563 0.001 +ATOM 253 CA GLU A 132 26.052 -8.322 18.144 0.023 +ATOM 254 CB GLU A 132 23.912 -9.307 17.880 0.016 +ATOM 255 CA ALA A 133 28.437 -11.083 19.233 0.008 +ATOM 256 CB ALA A 133 28.649 -11.716 18.858 0.003 +ATOM 257 CA ASN A 134 31.249 -8.561 19.417 0.036 +ATOM 258 CB ASN A 134 31.963 -9.591 18.365 0.003 +ATOM 259 CA ALA A 135 28.972 -5.674 20.406 0.035 +ATOM 260 CB ALA A 135 28.241 -5.720 20.623 0.003 +ATOM 261 CA GLU A 136 31.004 -4.969 23.582 0.048 +ATOM 262 CB GLU A 136 31.367 -6.703 25.095 0.004 +ATOM 263 CA ALA A 137 34.215 -5.755 21.760 0.003 +ATOM 264 CB ALA A 137 34.393 -6.413 21.412 0.025 +ATOM 265 CA ASP A 138 33.391 -2.983 19.330 0.004 +ATOM 266 CB ASP A 138 32.772 -3.837 17.981 0.004 +ATOM 267 CA ARG A 139 32.554 -0.800 22.323 0.002 +ATOM 268 CB ARG A 139 30.617 0.234 24.380 0.002 +ATOM 269 CA LYS A 140 36.051 -1.328 23.680 0.010 +ATOM 270 CB LYS A 140 36.403 -2.727 25.783 0.002 +ATOM 271 CA PHE A 141 37.685 -1.298 20.225 0.026 +ATOM 272 CB PHE A 141 38.095 -0.556 18.091 0.007 +ATOM 273 CA GLU A 142 36.331 2.207 19.626 0.010 +ATOM 274 CB GLU A 142 34.044 2.703 19.941 0.025 +ATOM 275 CA GLU A 143 36.818 3.074 23.265 0.001 +ATOM 276 CB GLU A 143 36.256 2.428 25.317 0.004 +ATOM 277 CA LEU A 144 40.541 2.953 22.623 0.001 +ATOM 278 CB LEU A 144 41.877 1.589 22.220 0.001 +ATOM 279 CA VAL A 145 40.124 4.766 19.291 0.004 +ATOM 280 CB VAL A 145 39.987 4.387 17.909 0.004 +ATOM 281 CA GLN A 146 38.615 7.851 20.900 0.002 +ATOM 282 CB GLN A 146 36.887 8.882 21.865 0.004 +ATOM 283 CA THR A 147 40.946 7.671 23.890 0.005 +ATOM 284 CB THR A 147 41.676 6.784 24.627 0.016 +ATOM 285 CA ARG A 148 44.120 7.715 21.814 0.008 +ATOM 286 CB ARG A 148 44.486 5.957 19.343 0.005 +ATOM 287 CA ASN A 149 42.595 9.979 19.173 0.005 +ATOM 288 CB ASN A 149 41.970 9.322 17.719 0.004 +ATOM 289 CA GLN A 150 42.373 12.645 21.808 0.002 +ATOM 290 CB GLN A 150 40.605 12.121 23.058 0.002 +ATOM 291 CA GLY A 151 46.021 12.100 22.657 0.002 +ATOM 292 CA ASP A 152 47.078 12.551 19.034 0.001 +ATOM 293 CB ASP A 152 47.202 12.176 17.401 0.003 +ATOM 294 CA HIS A 153 45.365 15.890 19.176 0.001 +ATOM 295 CB HIS A 153 44.072 17.518 19.638 0.002 +ATOM 296 CA LEU A 154 47.122 16.520 22.450 0.001 +ATOM 297 CB LEU A 154 46.967 16.054 24.316 0.002 +ATOM 298 CA LEU A 155 50.399 15.406 20.922 0.001 +ATOM 299 CB LEU A 155 51.672 14.018 20.443 0.003 +ATOM 300 CA HIS A 156 49.815 17.478 17.811 0.004 +ATOM 301 CB HIS A 156 49.451 17.736 15.759 0.003 +ATOM 302 CA SER A 157 48.527 20.482 19.751 0.002 +ATOM 303 CB SER A 157 47.405 20.490 19.983 0.001 +ATOM 304 CA THR A 158 51.339 20.367 22.302 0.014 +ATOM 305 CB THR A 158 51.717 20.543 23.647 0.007 +ATOM 306 CA ARG A 159 54.084 19.508 19.863 0.045 +ATOM 307 CB ARG A 159 55.224 16.813 19.268 0.000 +ATOM 308 CA LYS A 160 53.879 22.881 18.093 0.041 +ATOM 309 CB LYS A 160 51.404 23.637 17.431 0.038 +ATOM 310 CA GLN A 161 52.275 24.673 21.036 0.010 +ATOM 311 CB GLN A 161 50.238 24.513 21.996 0.003 +ATOM 312 CA VAL A 162 55.527 24.502 22.985 0.005 +ATOM 313 CB VAL A 162 56.303 23.361 23.178 0.007 +ATOM 314 CA GLU A 163 57.508 25.444 19.869 0.019 +ATOM 315 CB GLU A 163 57.206 25.354 17.545 0.013 +ATOM 316 CA GLU A 164 55.416 28.598 19.445 0.009 +ATOM 317 CB GLU A 164 53.257 29.223 18.986 0.009 +ATOM 318 CA ALA A 165 56.153 29.387 23.083 0.005 +ATOM 319 CB ALA A 165 55.964 28.983 23.678 0.005 +ATOM 320 CA GLY A 166 59.853 29.257 22.317 0.003 +ATOM 321 CA ASP A 167 61.687 31.511 24.755 0.001 +ATOM 322 CB ASP A 167 63.075 32.026 23.934 0.013 +ATOM 323 CA LYS A 168 58.436 32.182 26.538 0.002 +ATOM 324 CB LYS A 168 56.592 33.427 25.333 0.001 +ATOM 325 CA LEU A 169 58.465 28.685 28.077 0.001 +ATOM 326 CB LEU A 169 57.811 26.903 27.550 0.001 +ATOM 327 CA PRO A 170 60.555 27.726 31.136 0.001 +ATOM 328 CB PRO A 170 59.548 28.344 31.789 0.003 +ATOM 329 CA ALA A 171 63.340 25.261 30.444 0.004 +ATOM 330 CB ALA A 171 64.074 25.383 30.523 0.007 +ATOM 331 CA ASP A 172 62.300 23.271 33.507 0.001 +ATOM 332 CB ASP A 172 62.932 23.743 35.031 0.002 +ATOM 333 CA ASP A 173 58.789 23.233 32.043 0.003 +ATOM 334 CB ASP A 173 57.965 24.540 32.750 0.007 +ATOM 335 CA LYS A 174 60.057 22.489 28.523 0.000 +ATOM 336 CB LYS A 174 61.151 22.876 26.271 0.004 +ATOM 337 CA THR A 175 62.066 19.516 29.692 0.001 +ATOM 338 CB THR A 175 63.254 19.501 30.405 0.002 +ATOM 339 CA ALA A 176 59.142 17.808 31.465 0.008 +ATOM 340 CB ALA A 176 58.849 18.053 32.117 0.009 +ATOM 341 CA ILE A 177 56.828 18.363 28.511 0.002 +ATOM 342 CB ILE A 177 56.241 19.878 29.294 0.000 +ATOM 343 CA GLU A 178 59.331 17.023 25.999 0.006 +ATOM 344 CB GLU A 178 60.335 18.523 24.680 0.000 +ATOM 345 CA SER A 179 59.678 13.902 28.073 0.008 +ATOM 346 CB SER A 179 60.441 13.909 28.913 0.002 +ATOM 347 CA ALA A 180 55.909 13.668 28.374 0.003 +ATOM 348 CB ALA A 180 55.488 14.105 28.808 0.012 +ATOM 349 CA LEU A 181 55.463 14.175 24.638 0.001 +ATOM 350 CB LEU A 181 55.118 15.957 23.970 0.001 +ATOM 351 CA THR A 182 57.973 11.422 23.879 0.001 +ATOM 352 CB THR A 182 59.363 11.412 23.918 0.002 +ATOM 353 CA ALA A 183 56.186 9.063 26.231 0.001 +ATOM 354 CB ALA A 183 56.154 9.143 26.969 0.003 +ATOM 355 CA LEU A 184 52.869 9.943 24.680 0.002 +ATOM 356 CB LEU A 184 51.251 11.008 24.581 0.004 +ATOM 357 CA GLU A 185 54.284 9.279 21.215 0.001 +ATOM 358 CB GLU A 185 55.518 9.981 19.485 0.004 +ATOM 359 CA THR A 186 55.409 5.876 22.452 0.001 +ATOM 360 CB THR A 186 56.563 5.475 23.130 0.002 +ATOM 361 CA ALA A 187 52.090 5.395 24.218 0.003 +ATOM 362 CB ALA A 187 51.835 5.774 24.775 0.002 +ATOM 363 CA LEU A 188 50.315 6.188 20.944 0.004 +ATOM 364 CB LEU A 188 49.593 7.962 20.720 0.000 +ATOM 365 CA LYS A 189 52.168 3.410 19.166 0.004 +ATOM 366 CB LYS A 189 54.286 4.321 18.104 0.002 +ATOM 367 CA GLY A 190 50.493 0.630 21.151 0.004 +ATOM 368 CA GLU A 191 47.175 -0.818 22.314 0.005 +ATOM 369 CB GLU A 191 46.648 -1.679 20.273 0.001 +ATOM 370 CA ASP A 192 46.858 0.031 26.000 0.004 +ATOM 371 CB ASP A 192 47.575 -0.232 27.544 0.001 +ATOM 372 CA LYS A 193 44.283 2.752 26.573 0.009 +ATOM 373 CB LYS A 193 41.847 3.112 27.163 0.002 +ATOM 374 CA ALA A 194 45.296 3.075 30.208 0.003 +ATOM 375 CB ALA A 194 45.260 2.535 30.693 0.007 +ATOM 376 CA ALA A 195 48.880 3.726 29.149 0.003 +ATOM 377 CB ALA A 195 49.318 3.235 28.796 0.006 +ATOM 378 CA ILE A 196 47.724 6.366 26.699 0.001 +ATOM 379 CB ILE A 196 47.225 5.697 25.151 0.002 +ATOM 380 CA GLU A 197 45.417 7.801 29.330 0.003 +ATOM 381 CB GLU A 197 43.438 6.862 29.684 0.007 +ATOM 382 CA ALA A 198 48.170 7.411 31.913 0.003 +ATOM 383 CB ALA A 198 48.527 6.762 32.031 0.017 +ATOM 384 CA LYS A 199 50.658 9.356 29.824 0.006 +ATOM 385 CB LYS A 199 52.475 7.914 28.739 0.004 +ATOM 386 CA MET A 200 47.978 11.878 28.707 0.003 +ATOM 387 CB MET A 200 46.413 11.410 27.323 0.006 +ATOM 388 CA GLN A 201 47.572 12.874 32.340 0.002 +ATOM 389 CB GLN A 201 47.009 11.655 34.119 0.001 +ATOM 390 CA GLU A 202 51.322 13.036 32.675 0.002 +ATOM 391 CB GLU A 202 53.447 12.312 32.406 0.002 +ATOM 392 CA LEU A 203 51.235 15.585 29.858 0.003 +ATOM 393 CB LEU A 203 51.213 15.448 27.930 0.008 +ATOM 394 CA ALA A 204 48.355 17.271 31.630 0.005 +ATOM 395 CB ALA A 204 47.696 16.988 31.727 0.010 +ATOM 396 CA GLN A 205 50.328 17.098 34.877 0.006 +ATOM 397 CB GLN A 205 49.681 15.399 36.179 0.002 +ATOM 398 CA VAL A 206 53.094 19.259 33.442 0.012 +ATOM 399 CB VAL A 206 53.867 18.150 33.054 0.012 +ATOM 400 CA SER A 207 51.824 21.622 30.757 0.007 +ATOM 401 CB SER A 207 51.599 20.842 29.929 0.001 +ATOM 402 CA GLN A 208 50.225 24.124 33.186 0.001 +ATOM 403 CB GLN A 208 49.412 24.379 35.260 0.003 +ATOM 404 CA LYS A 209 52.622 26.936 32.306 0.001 +ATOM 405 CB LYS A 209 54.015 29.066 32.395 0.002 +ATOM 406 CA LEU A 210 52.446 26.145 28.596 0.003 +ATOM 407 CB LEU A 210 52.459 25.367 26.822 0.001 +ATOM 408 CA MET A 211 48.647 26.314 28.734 0.013 +ATOM 409 CB MET A 211 48.099 24.272 28.234 0.004 +ATOM 410 CA GLU A 212 48.925 29.688 30.384 0.004 +ATOM 411 CB GLU A 212 50.265 30.987 31.626 0.002 +ATOM 412 CA ILE A 213 51.254 30.736 27.592 0.001 +ATOM 413 CB ILE A 213 52.972 30.755 27.939 0.003 +ATOM 414 CA ALA A 214 49.159 28.899 24.981 0.002 +ATOM 415 CB ALA A 214 49.068 28.157 24.970 0.021 +ATOM 416 CA GLN A 215 45.949 30.584 26.114 0.004 +ATOM 417 CB GLN A 215 44.631 31.625 27.602 0.000 +TER +ATOM 418 CA ASN B 1 36.014 16.756 12.949 0.004 +ATOM 419 CB ASN B 1 35.914 18.293 13.650 0.001 +ATOM 420 CA ARG B 2 36.832 13.169 12.028 0.004 +ATOM 421 CB ARG B 2 35.895 10.836 13.677 0.001 +ATOM 422 CA LEU B 3 40.164 12.690 10.259 0.003 +ATOM 423 CB LEU B 3 41.239 13.950 11.351 0.000 +ATOM 424 CA LEU B 4 40.442 9.783 7.770 0.009 +ATOM 425 CB LEU B 4 38.719 9.307 8.600 0.008 +ATOM 426 CA LEU B 5 43.960 8.846 6.580 0.007 +ATOM 427 CB LEU B 5 44.762 7.590 7.796 0.005 +ATOM 428 CA THR B 6 46.291 8.516 3.636 0.002 +ATOM 429 CB THR B 6 47.253 9.409 3.180 0.004 +ATOM 430 CA GLY B 7 47.325 5.430 1.727 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.40 ENERGY -4.19204E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 LYS 160 1 25 +HELIX 3 H3 ASP 173 GLY 190 1 17 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.660 0.753 -0.211 0.005 +ATOM 3 CA LEU A 2 3.765 -3.809 0.000 0.011 +ATOM 4 CB LEU A 2 3.073 -5.292 -1.024 0.000 +ATOM 5 CA LEU A 3 7.559 -3.848 0.274 0.041 +ATOM 6 CB LEU A 3 8.169 -4.649 -1.400 0.009 +ATOM 7 CA LEU A 4 10.205 -1.094 0.286 0.003 +ATOM 8 CB LEU A 4 9.905 0.005 1.861 0.001 +ATOM 9 CA ASP A 5 13.639 -1.434 -1.281 0.004 +ATOM 10 CB ASP A 5 13.473 -0.890 -2.896 0.003 +ATOM 11 CA VAL A 6 16.096 -1.017 1.610 0.002 +ATOM 12 CB VAL A 6 15.293 -1.482 2.696 0.003 +ATOM 13 CA THR A 7 19.857 -1.060 2.277 0.002 +ATOM 14 CB THR A 7 20.492 0.039 2.810 0.010 +ATOM 15 CA PRO A 8 20.342 -4.134 4.489 0.004 +ATOM 16 CB PRO A 8 20.832 -4.704 3.381 0.003 +ATOM 17 CA LEU A 9 23.701 -3.171 5.994 0.000 +ATOM 18 CB LEU A 9 24.786 -4.776 6.223 0.005 +ATOM 19 CA SER A 10 25.418 0.075 6.883 0.002 +ATOM 20 CB SER A 10 25.413 0.218 8.033 0.010 +ATOM 21 CA LEU A 11 27.376 1.897 4.203 0.000 +ATOM 22 CB LEU A 11 26.424 1.460 2.569 0.001 +ATOM 23 CA GLY A 12 30.800 3.198 5.296 0.002 +ATOM 24 CA ILE A 13 34.127 4.975 5.511 0.003 +ATOM 25 CB ILE A 13 33.495 6.331 6.463 0.004 +ATOM 26 CA GLU A 14 37.453 4.394 7.281 0.017 +ATOM 27 CB GLU A 14 39.144 2.972 7.433 0.004 +ATOM 28 CA THR A 15 39.002 5.879 10.473 0.002 +ATOM 29 CB THR A 15 38.728 6.059 11.869 0.022 +ATOM 30 CA MET A 16 42.392 7.062 11.716 0.001 +ATOM 31 CB MET A 16 42.879 8.963 12.600 0.001 +ATOM 32 CA GLY A 17 43.029 3.928 13.754 0.001 +ATOM 33 CA GLY A 18 40.499 1.521 12.169 0.005 +ATOM 34 CA VAL A 19 36.845 2.507 12.666 0.011 +ATOM 35 CB VAL A 19 36.305 3.246 13.738 0.002 +ATOM 36 CA MET A 20 34.207 2.561 9.911 0.006 +ATOM 37 CB MET A 20 32.359 1.680 9.274 0.004 +ATOM 38 CA THR A 21 31.996 5.623 10.619 0.006 +ATOM 39 CB THR A 21 30.998 6.302 11.381 0.031 +ATOM 40 CA THR A 22 28.783 5.059 8.684 0.003 +ATOM 41 CB THR A 22 27.664 4.496 9.334 0.000 +ATOM 42 CA LEU A 23 27.226 7.499 6.218 0.000 +ATOM 43 CB LEU A 23 28.745 8.477 5.474 0.002 +ATOM 44 CA ILE A 24 24.354 5.111 5.383 0.000 +ATOM 45 CB ILE A 24 23.831 5.437 3.722 0.003 +ATOM 46 CA ALA A 25 22.464 3.386 8.190 0.001 +ATOM 47 CB ALA A 25 22.143 3.844 8.693 0.004 +ATOM 48 CA LYS A 26 20.779 -0.014 8.650 0.001 +ATOM 49 CB LYS A 26 20.740 -2.100 10.055 0.000 +ATOM 50 CA ASN A 27 17.457 -0.654 6.904 0.003 +ATOM 51 CB ASN A 27 17.186 -1.908 7.966 0.002 +ATOM 52 CA THR A 28 17.497 2.733 5.218 0.005 +ATOM 53 CB THR A 28 18.449 3.699 5.446 0.004 +ATOM 54 CA THR A 29 15.227 3.323 2.221 0.001 +ATOM 55 CB THR A 29 13.860 3.556 2.509 0.001 +ATOM 56 CA ILE A 30 16.763 3.720 -1.212 0.001 +ATOM 57 CB ILE A 30 17.770 2.376 -1.800 0.003 +ATOM 58 CA PRO A 31 16.728 7.098 -3.029 0.002 +ATOM 59 CB PRO A 31 15.743 6.812 -3.916 0.001 +ATOM 60 CA THR A 32 19.272 8.333 -0.500 0.002 +ATOM 61 CB THR A 32 19.399 7.556 0.667 0.005 +ATOM 62 CA LYS A 33 21.842 11.146 -0.474 0.004 +ATOM 63 CB LYS A 33 22.737 12.838 -2.134 0.001 +ATOM 64 CA HIS A 34 23.865 11.348 2.742 0.009 +ATOM 65 CB HIS A 34 22.434 10.233 3.829 0.009 +ATOM 66 CA SER A 35 26.824 13.567 3.645 0.012 +ATOM 67 CB SER A 35 26.688 14.296 2.763 0.005 +ATOM 68 CA GLN A 36 29.769 14.006 6.028 0.012 +ATOM 69 CB GLN A 36 30.064 12.991 7.987 0.004 +ATOM 70 CA VAL A 37 32.630 16.430 6.719 0.005 +ATOM 71 CB VAL A 37 32.951 17.849 6.603 0.007 +ATOM 72 CA PHE A 38 35.903 14.611 7.553 0.007 +ATOM 73 CB PHE A 38 34.802 12.815 6.653 0.004 +ATOM 74 CA SER A 39 39.475 15.926 7.379 0.002 +ATOM 75 CB SER A 39 39.831 17.038 7.430 0.002 +ATOM 76 CA THR A 40 43.068 14.927 6.612 0.002 +ATOM 77 CB THR A 40 44.015 15.854 6.070 0.003 +ATOM 78 CA ALA A 41 44.962 13.660 9.670 0.036 +ATOM 79 CB ALA A 41 44.925 12.896 9.652 0.006 +ATOM 80 CA GLU A 42 48.412 15.262 9.222 0.035 +ATOM 81 CB GLU A 42 49.807 13.681 8.282 0.011 +ATOM 82 CA ASP A 43 50.561 18.307 8.457 0.000 +ATOM 83 CB ASP A 43 50.610 18.882 10.042 0.004 +ATOM 84 CA ASN A 44 50.767 18.371 4.666 0.009 +ATOM 85 CB ASN A 44 52.095 19.104 3.917 0.003 +ATOM 86 CA GLN A 45 48.616 15.336 4.052 0.001 +ATOM 87 CB GLN A 45 47.472 13.581 4.783 0.004 +ATOM 88 CA SER A 46 49.082 15.703 0.271 0.009 +ATOM 89 CB SER A 46 49.628 15.674 -0.764 0.004 +ATOM 90 CA ALA A 47 46.278 13.421 -0.897 0.002 +ATOM 91 CB ALA A 47 46.439 13.566 -1.615 0.002 +ATOM 92 CA VAL A 48 45.392 9.728 -0.968 0.002 +ATOM 93 CB VAL A 48 44.736 10.260 0.172 0.013 +ATOM 94 CA SER A 49 42.659 7.608 0.653 0.000 +ATOM 95 CB SER A 49 43.216 6.705 1.143 0.010 +ATOM 96 CA ILE A 50 39.133 6.169 0.701 0.011 +ATOM 97 CB ILE A 50 38.021 7.466 0.210 0.000 +ATOM 98 CA HIS A 51 38.088 2.615 1.489 0.010 +ATOM 99 CB HIS A 51 38.608 0.921 2.641 0.006 +ATOM 100 CA VAL A 52 34.375 1.819 1.298 0.001 +ATOM 101 CB VAL A 52 33.343 2.409 0.486 0.016 +ATOM 102 CA LEU A 53 32.777 -0.644 3.723 0.002 +ATOM 103 CB LEU A 53 34.238 -1.208 4.866 0.006 +ATOM 104 CA GLN A 54 29.371 -2.356 3.821 0.010 +ATOM 105 CB GLN A 54 27.953 -3.825 2.931 0.001 +ATOM 106 CA GLY A 55 28.518 -2.799 7.506 0.009 +ATOM 107 CA GLU A 56 27.873 -3.442 11.182 0.006 +ATOM 108 CB GLU A 56 25.660 -3.126 11.067 0.004 +ATOM 109 CA ARG A 57 31.370 -3.684 12.638 0.001 +ATOM 110 CB ARG A 57 32.256 -6.296 13.842 0.002 +ATOM 111 CA LYS A 58 33.160 -0.723 14.163 0.002 +ATOM 112 CB LYS A 58 31.269 -0.582 15.905 0.003 +ATOM 113 CA ARG A 59 36.541 -2.330 13.378 0.002 +ATOM 114 CB ARG A 59 38.666 -3.890 14.871 0.003 +ATOM 115 CA ALA A 60 36.697 -1.454 9.654 0.002 +ATOM 116 CB ALA A 60 37.159 -0.891 9.412 0.001 +ATOM 117 CA ALA A 61 38.650 -4.623 8.918 0.001 +ATOM 118 CB ALA A 61 39.286 -4.513 9.278 0.011 +ATOM 119 CA ASP A 62 35.702 -6.647 10.158 0.002 +ATOM 120 CB ASP A 62 36.126 -6.773 11.824 0.001 +ATOM 121 CA ASN A 63 33.393 -5.034 7.587 0.002 +ATOM 122 CB ASN A 63 32.747 -3.734 8.442 0.006 +ATOM 123 CA LYS A 64 33.320 -5.921 3.888 0.005 +ATOM 124 CB LYS A 64 32.433 -7.003 1.758 0.006 +ATOM 125 CA SER A 65 35.436 -3.559 1.805 0.003 +ATOM 126 CB SER A 65 36.547 -3.612 1.485 0.006 +ATOM 127 CA LEU A 66 33.452 -2.601 -1.298 0.002 +ATOM 128 CB LEU A 66 31.629 -2.580 -0.671 0.003 +ATOM 129 CA GLY A 67 36.322 -0.700 -2.925 0.001 +ATOM 130 CA GLN A 68 39.095 1.879 -2.751 0.002 +ATOM 131 CB GLN A 68 40.890 1.924 -1.398 0.006 +ATOM 132 CA PHE A 69 39.406 5.589 -3.532 0.001 +ATOM 133 CB PHE A 69 37.787 7.025 -4.274 0.003 +ATOM 134 CA ASN A 70 41.928 8.385 -3.970 0.001 +ATOM 135 CB ASN A 70 43.355 7.546 -3.601 0.002 +ATOM 136 CA LEU A 71 41.443 12.140 -4.465 0.002 +ATOM 137 CB LEU A 71 40.543 13.720 -3.854 0.001 +ATOM 138 CA ASP A 72 44.735 13.973 -4.644 0.002 +ATOM 139 CB ASP A 72 45.544 13.485 -6.056 0.009 +ATOM 140 CA GLY A 73 46.073 17.498 -4.790 0.003 +ATOM 141 CA ILE A 74 45.432 19.131 -1.375 0.001 +ATOM 142 CB ILE A 74 46.274 18.622 0.118 0.005 +ATOM 143 CA ASN A 75 47.023 22.500 -0.880 0.004 +ATOM 144 CB ASN A 75 46.310 23.120 -2.222 0.002 +ATOM 145 CA PRO A 76 49.340 22.330 2.149 0.003 +ATOM 146 CB PRO A 76 50.121 22.923 1.228 0.004 +ATOM 147 CA ALA A 77 47.351 22.864 5.363 0.002 +ATOM 148 CB ALA A 77 46.635 22.810 5.204 0.010 +ATOM 149 CA PRO A 78 47.594 22.029 9.030 0.005 +ATOM 150 CB PRO A 78 47.327 23.341 9.126 0.006 +ATOM 151 CA ARG A 79 45.887 18.935 10.441 0.002 +ATOM 152 CB ARG A 79 45.875 16.989 12.746 0.003 +ATOM 153 CA GLY A 80 42.077 18.926 10.570 0.004 +ATOM 154 CA MET A 81 41.526 21.949 8.303 0.002 +ATOM 155 CB MET A 81 42.540 23.741 8.996 0.006 +ATOM 156 CA PRO A 82 40.856 20.580 4.857 0.007 +ATOM 157 CB PRO A 82 42.185 20.423 4.809 0.003 +ATOM 158 CA GLN A 83 37.107 19.806 4.740 0.002 +ATOM 159 CB GLN A 83 36.388 21.880 4.473 0.002 +ATOM 160 CA ILE A 84 36.609 17.649 1.652 0.001 +ATOM 161 CB ILE A 84 37.937 16.500 1.345 0.005 +ATOM 162 CA GLU A 85 32.931 16.867 1.044 0.001 +ATOM 163 CB GLU A 85 30.924 17.720 0.533 0.003 +ATOM 164 CA VAL A 86 31.245 13.459 0.913 0.004 +ATOM 165 CB VAL A 86 31.826 12.251 0.464 0.003 +ATOM 166 CA THR A 87 28.015 12.006 -0.517 0.006 +ATOM 167 CB THR A 87 27.336 12.943 -1.321 0.014 +ATOM 168 CA PHE A 88 27.094 8.300 -0.288 0.008 +ATOM 169 CB PHE A 88 28.589 6.963 0.745 0.001 +ATOM 170 CA ASP A 89 24.355 8.423 -2.904 0.001 +ATOM 171 CB ASP A 89 23.753 9.402 -4.178 0.001 +ATOM 172 CA ILE A 90 22.215 5.390 -3.728 0.007 +ATOM 173 CB ILE A 90 22.305 4.096 -2.503 0.001 +ATOM 174 CA ASP A 91 19.935 5.786 -6.774 0.005 +ATOM 175 CB ASP A 91 20.722 5.255 -8.178 0.003 +ATOM 176 CA ALA A 92 16.662 4.060 -7.649 0.002 +ATOM 177 CB ALA A 92 16.141 4.346 -8.077 0.003 +ATOM 178 CA ASP A 93 18.428 1.308 -9.555 0.007 +ATOM 179 CB ASP A 93 18.565 1.870 -11.171 0.002 +ATOM 180 CA GLY A 94 20.384 0.287 -6.439 0.009 +ATOM 181 CA ILE A 95 23.521 2.189 -7.530 0.001 +ATOM 182 CB ILE A 95 23.838 1.940 -9.247 0.003 +ATOM 183 CA LEU A 96 26.069 3.344 -4.935 0.003 +ATOM 184 CB LEU A 96 27.021 3.298 -3.233 0.002 +ATOM 185 CA HIS A 97 27.850 6.508 -6.050 0.007 +ATOM 186 CB HIS A 97 26.728 6.755 -7.818 0.001 +ATOM 187 CA VAL A 98 30.744 7.910 -3.957 0.008 +ATOM 188 CB VAL A 98 31.543 7.330 -2.949 0.005 +ATOM 189 CA SER A 99 32.259 11.379 -4.402 0.000 +ATOM 190 CB SER A 99 31.665 12.114 -5.031 0.010 +ATOM 191 CA ALA A 100 35.081 13.727 -3.398 0.011 +ATOM 192 CB ALA A 100 35.666 13.883 -3.876 0.001 +ATOM 193 CA LYS A 101 35.411 17.484 -2.835 0.007 +ATOM 194 CB LYS A 101 33.403 18.484 -3.986 0.007 +ATOM 195 CA ASP A 102 36.159 21.157 -3.307 0.006 +ATOM 196 CB ASP A 102 36.940 22.684 -3.626 0.001 +ATOM 197 CA LYS A 103 35.819 23.580 -0.374 0.007 +ATOM 198 CB LYS A 103 34.027 22.159 0.764 0.007 +ATOM 199 CA ASN A 104 39.352 24.617 -1.376 0.001 +ATOM 200 CB ASN A 104 40.978 24.877 -1.358 0.010 +ATOM 201 CA SER A 105 40.568 23.173 -4.684 0.004 +ATOM 202 CB SER A 105 41.347 22.606 -5.362 0.018 +ATOM 203 CA GLY A 106 37.901 22.014 -7.169 0.000 +ATOM 204 CA LYS A 107 38.874 18.330 -7.143 0.000 +ATOM 205 CB LYS A 107 41.329 18.581 -7.746 0.004 +ATOM 206 CA GLU A 108 36.250 15.644 -7.808 0.005 +ATOM 207 CB GLU A 108 34.093 15.138 -7.463 0.002 +ATOM 208 CA GLN A 109 36.886 11.916 -7.413 0.004 +ATOM 209 CB GLN A 109 38.890 11.353 -8.286 0.005 +ATOM 210 CA LYS A 110 34.219 9.346 -8.217 0.009 +ATOM 211 CB LYS A 110 31.908 10.231 -8.789 0.004 +ATOM 212 CA ILE A 111 33.585 5.681 -7.320 0.003 +ATOM 213 CB ILE A 111 34.137 4.637 -5.960 0.001 +ATOM 214 CA THR A 112 30.484 3.852 -8.575 0.001 +ATOM 215 CB THR A 112 29.765 4.371 -9.644 0.003 +ATOM 216 CA ILE A 113 29.364 0.450 -7.233 0.001 +ATOM 217 CB ILE A 113 30.149 0.473 -5.636 0.001 +ATOM 218 CA LYS A 114 26.798 -2.000 -8.746 0.002 +ATOM 219 CB LYS A 114 28.022 -3.674 -10.204 0.002 +ATOM 220 CA ALA A 115 23.772 -2.931 -6.635 0.001 +ATOM 221 CB ALA A 115 23.227 -2.632 -7.019 0.006 +ATOM 222 CA SER A 116 24.797 -6.591 -6.697 0.001 +ATOM 223 CB SER A 116 25.154 -6.950 -7.728 0.008 +ATOM 224 CA SER A 117 28.130 -5.771 -5.069 0.000 +ATOM 225 CB SER A 117 28.801 -5.092 -5.698 0.010 +ATOM 226 CA GLY A 118 28.350 -6.201 -1.292 0.001 +ATOM 227 CA LEU A 119 27.657 -9.192 0.971 0.007 +ATOM 228 CB LEU A 119 28.362 -8.963 2.752 0.000 +ATOM 229 CA ASN A 120 25.129 -11.885 -0.041 0.051 +ATOM 230 CB ASN A 120 25.525 -13.485 0.072 0.000 +ATOM 231 CA GLU A 121 22.114 -12.137 2.241 0.048 +ATOM 232 CB GLU A 121 20.276 -13.050 1.195 0.034 +ATOM 233 CA ASP A 122 23.623 -15.015 4.189 0.007 +ATOM 234 CB ASP A 122 23.069 -16.532 3.634 0.005 +ATOM 235 CA GLU A 123 26.790 -12.982 4.746 0.016 +ATOM 236 CB GLU A 123 27.974 -13.255 2.885 0.002 +ATOM 237 CA ILE A 124 24.586 -9.961 5.394 0.033 +ATOM 238 CB ILE A 124 23.206 -9.543 4.339 0.002 +ATOM 239 CA GLN A 125 22.894 -11.954 8.167 0.023 +ATOM 240 CB GLN A 125 21.578 -13.811 7.873 0.010 +ATOM 241 CA LYS A 126 26.342 -13.061 9.318 0.017 +ATOM 242 CB LYS A 126 28.664 -14.081 9.225 0.001 +ATOM 243 CA MET A 127 27.190 -9.392 9.506 0.024 +ATOM 244 CB MET A 127 29.359 -9.645 9.388 0.009 +ATOM 245 CA VAL A 128 24.441 -8.907 12.101 0.006 +ATOM 246 CB VAL A 128 23.055 -8.791 11.834 0.019 +ATOM 247 CA ARG A 129 25.108 -12.301 13.627 0.003 +ATOM 248 CB ARG A 129 24.318 -14.788 12.128 0.000 +ATOM 249 CA ASP A 130 28.742 -11.424 14.447 0.020 +ATOM 250 CB ASP A 130 29.680 -12.466 13.478 0.004 +ATOM 251 CA ALA A 131 28.115 -7.717 15.006 0.023 +ATOM 252 CB ALA A 131 27.714 -7.294 14.538 0.002 +ATOM 253 CA GLU A 132 26.041 -8.417 18.094 0.030 +ATOM 254 CB GLU A 132 23.927 -9.385 17.841 0.023 +ATOM 255 CA ALA A 133 28.429 -11.164 19.181 0.009 +ATOM 256 CB ALA A 133 28.652 -11.795 18.812 0.007 +ATOM 257 CA ASN A 134 31.254 -8.639 19.389 0.046 +ATOM 258 CB ASN A 134 31.969 -9.679 18.328 0.004 +ATOM 259 CA ALA A 135 28.983 -5.753 20.410 0.041 +ATOM 260 CB ALA A 135 28.247 -5.815 20.606 0.005 +ATOM 261 CA GLU A 136 31.007 -5.109 23.572 0.053 +ATOM 262 CB GLU A 136 31.366 -6.812 25.064 0.007 +ATOM 263 CA ALA A 137 34.218 -5.860 21.753 0.002 +ATOM 264 CB ALA A 137 34.390 -6.509 21.403 0.024 +ATOM 265 CA ASP A 138 33.390 -3.069 19.315 0.005 +ATOM 266 CB ASP A 138 32.778 -3.915 17.967 0.004 +ATOM 267 CA ARG A 139 32.559 -0.902 22.315 0.003 +ATOM 268 CB ARG A 139 30.616 0.123 24.387 0.002 +ATOM 269 CA LYS A 140 36.049 -1.436 23.676 0.009 +ATOM 270 CB LYS A 140 36.405 -2.844 25.771 0.002 +ATOM 271 CA PHE A 141 37.674 -1.378 20.228 0.040 +ATOM 272 CB PHE A 141 38.090 -0.638 18.097 0.007 +ATOM 273 CA GLU A 142 36.309 2.103 19.638 0.015 +ATOM 274 CB GLU A 142 34.060 2.606 19.950 0.031 +ATOM 275 CA GLU A 143 36.822 2.975 23.279 0.003 +ATOM 276 CB GLU A 143 36.254 2.309 25.328 0.003 +ATOM 277 CA LEU A 144 40.548 2.845 22.639 0.001 +ATOM 278 CB LEU A 144 41.880 1.490 22.230 0.001 +ATOM 279 CA VAL A 145 40.125 4.682 19.315 0.003 +ATOM 280 CB VAL A 145 39.993 4.309 17.933 0.005 +ATOM 281 CA GLN A 146 38.608 7.756 20.931 0.003 +ATOM 282 CB GLN A 146 36.886 8.787 21.910 0.004 +ATOM 283 CA THR A 147 40.958 7.568 23.926 0.006 +ATOM 284 CB THR A 147 41.689 6.677 24.656 0.016 +ATOM 285 CA ARG A 148 44.120 7.605 21.840 0.016 +ATOM 286 CB ARG A 148 44.485 5.870 19.378 0.005 +ATOM 287 CA ASN A 149 42.598 9.890 19.212 0.006 +ATOM 288 CB ASN A 149 41.970 9.236 17.759 0.004 +ATOM 289 CA GLN A 150 42.369 12.550 21.859 0.003 +ATOM 290 CB GLN A 150 40.604 12.014 23.113 0.001 +ATOM 291 CA GLY A 151 46.036 11.998 22.715 0.003 +ATOM 292 CA ASP A 152 47.076 12.464 19.087 0.001 +ATOM 293 CB ASP A 152 47.205 12.099 17.453 0.003 +ATOM 294 CA HIS A 153 45.363 15.802 19.250 0.002 +ATOM 295 CB HIS A 153 44.074 17.431 19.719 0.002 +ATOM 296 CA LEU A 154 47.126 16.422 22.527 0.001 +ATOM 297 CB LEU A 154 46.971 15.946 24.387 0.001 +ATOM 298 CA LEU A 155 50.403 15.309 20.991 0.001 +ATOM 299 CB LEU A 155 51.669 13.927 20.508 0.003 +ATOM 300 CA HIS A 156 49.808 17.396 17.891 0.003 +ATOM 301 CB HIS A 156 49.449 17.659 15.839 0.002 +ATOM 302 CA SER A 157 48.529 20.397 19.846 0.003 +ATOM 303 CB SER A 157 47.407 20.396 20.078 0.002 +ATOM 304 CA THR A 158 51.337 20.268 22.395 0.017 +ATOM 305 CB THR A 158 51.715 20.429 23.734 0.008 +ATOM 306 CA ARG A 159 54.088 19.440 19.952 0.059 +ATOM 307 CB ARG A 159 55.228 16.724 19.343 0.001 +ATOM 308 CA LYS A 160 53.844 22.796 18.171 0.051 +ATOM 309 CB LYS A 160 51.424 23.550 17.539 0.046 +ATOM 310 CA GLN A 161 52.273 24.576 21.154 0.011 +ATOM 311 CB GLN A 161 50.242 24.416 22.108 0.003 +ATOM 312 CA VAL A 162 55.550 24.406 23.092 0.010 +ATOM 313 CB VAL A 162 56.311 23.260 23.280 0.007 +ATOM 314 CA GLU A 163 57.492 25.354 19.969 0.024 +ATOM 315 CB GLU A 163 57.205 25.274 17.669 0.017 +ATOM 316 CA GLU A 164 55.406 28.502 19.581 0.011 +ATOM 317 CB GLU A 164 53.263 29.130 19.122 0.011 +ATOM 318 CA ALA A 165 56.153 29.273 23.202 0.005 +ATOM 319 CB ALA A 165 55.968 28.875 23.800 0.004 +ATOM 320 CA GLY A 166 59.864 29.154 22.453 0.005 +ATOM 321 CA ASP A 167 61.691 31.401 24.890 0.001 +ATOM 322 CB ASP A 167 63.069 31.914 24.068 0.012 +ATOM 323 CA LYS A 168 58.438 32.063 26.679 0.003 +ATOM 324 CB LYS A 168 56.593 33.311 25.477 0.001 +ATOM 325 CA LEU A 169 58.472 28.554 28.212 0.000 +ATOM 326 CB LEU A 169 57.810 26.780 27.671 0.001 +ATOM 327 CA PRO A 170 60.554 27.593 31.254 0.001 +ATOM 328 CB PRO A 170 59.551 28.201 31.909 0.002 +ATOM 329 CA ALA A 171 63.338 25.119 30.557 0.005 +ATOM 330 CB ALA A 171 64.071 25.252 30.635 0.006 +ATOM 331 CA ASP A 172 62.307 23.113 33.608 0.001 +ATOM 332 CB ASP A 172 62.936 23.584 35.139 0.001 +ATOM 333 CA ASP A 173 58.783 23.092 32.146 0.003 +ATOM 334 CB ASP A 173 57.961 24.395 32.866 0.007 +ATOM 335 CA LYS A 174 60.060 22.366 28.626 0.001 +ATOM 336 CB LYS A 174 61.156 22.762 26.370 0.004 +ATOM 337 CA THR A 175 62.063 19.375 29.777 0.001 +ATOM 338 CB THR A 175 63.252 19.365 30.495 0.002 +ATOM 339 CA ALA A 176 59.153 17.673 31.548 0.011 +ATOM 340 CB ALA A 176 58.851 17.901 32.194 0.010 +ATOM 341 CA ILE A 177 56.832 18.242 28.598 0.002 +ATOM 342 CB ILE A 177 56.244 19.746 29.381 0.001 +ATOM 343 CA GLU A 178 59.335 16.900 26.076 0.007 +ATOM 344 CB GLU A 178 60.336 18.411 24.763 0.000 +ATOM 345 CA SER A 179 59.669 13.768 28.139 0.010 +ATOM 346 CB SER A 179 60.440 13.780 28.979 0.002 +ATOM 347 CA ALA A 180 55.909 13.535 28.428 0.003 +ATOM 348 CB ALA A 180 55.482 13.968 28.867 0.011 +ATOM 349 CA LEU A 181 55.466 14.061 24.701 0.001 +ATOM 350 CB LEU A 181 55.121 15.847 24.045 0.001 +ATOM 351 CA THR A 182 57.974 11.313 23.928 0.001 +ATOM 352 CB THR A 182 59.365 11.304 23.966 0.002 +ATOM 353 CA ALA A 183 56.186 8.939 26.275 0.001 +ATOM 354 CB ALA A 183 56.152 9.018 27.014 0.002 +ATOM 355 CA LEU A 184 52.868 9.831 24.727 0.001 +ATOM 356 CB LEU A 184 51.259 10.896 24.633 0.003 +ATOM 357 CA GLU A 185 54.292 9.186 21.252 0.001 +ATOM 358 CB GLU A 185 55.523 9.892 19.526 0.004 +ATOM 359 CA THR A 186 55.406 5.776 22.484 0.001 +ATOM 360 CB THR A 186 56.561 5.373 23.159 0.002 +ATOM 361 CA ALA A 187 52.097 5.290 24.243 0.002 +ATOM 362 CB ALA A 187 51.839 5.660 24.802 0.000 +ATOM 363 CA LEU A 188 50.319 6.095 20.974 0.004 +ATOM 364 CB LEU A 188 49.595 7.868 20.759 0.001 +ATOM 365 CA LYS A 189 52.178 3.326 19.189 0.004 +ATOM 366 CB LYS A 189 54.286 4.237 18.130 0.002 +ATOM 367 CA GLY A 190 50.493 0.526 21.162 0.004 +ATOM 368 CA GLU A 191 47.173 -0.924 22.309 0.006 +ATOM 369 CB GLU A 191 46.647 -1.772 20.270 0.001 +ATOM 370 CA ASP A 192 46.863 -0.094 26.000 0.004 +ATOM 371 CB ASP A 192 47.576 -0.360 27.546 0.001 +ATOM 372 CA LYS A 193 44.293 2.635 26.590 0.007 +ATOM 373 CB LYS A 193 41.848 2.992 27.184 0.002 +ATOM 374 CA ALA A 194 45.306 2.939 30.229 0.003 +ATOM 375 CB ALA A 194 45.270 2.394 30.708 0.008 +ATOM 376 CA ALA A 195 48.878 3.596 29.173 0.003 +ATOM 377 CB ALA A 195 49.321 3.109 28.820 0.007 +ATOM 378 CA ILE A 196 47.720 6.250 26.729 0.001 +ATOM 379 CB ILE A 196 47.228 5.585 25.182 0.001 +ATOM 380 CA GLU A 197 45.420 7.670 29.368 0.003 +ATOM 381 CB GLU A 197 43.433 6.726 29.713 0.007 +ATOM 382 CA ALA A 198 48.177 7.273 31.940 0.002 +ATOM 383 CB ALA A 198 48.521 6.619 32.053 0.015 +ATOM 384 CA LYS A 199 50.657 9.216 29.867 0.005 +ATOM 385 CB LYS A 199 52.472 7.791 28.777 0.006 +ATOM 386 CA MET A 200 47.974 11.744 28.760 0.004 +ATOM 387 CB MET A 200 46.417 11.282 27.369 0.006 +ATOM 388 CA GLN A 201 47.573 12.728 32.407 0.001 +ATOM 389 CB GLN A 201 47.008 11.500 34.173 0.002 +ATOM 390 CA GLU A 202 51.326 12.887 32.731 0.001 +ATOM 391 CB GLU A 202 53.452 12.166 32.465 0.002 +ATOM 392 CA LEU A 203 51.228 15.452 29.935 0.003 +ATOM 393 CB LEU A 203 51.217 15.330 28.003 0.007 +ATOM 394 CA ALA A 204 48.360 17.126 31.710 0.005 +ATOM 395 CB ALA A 204 47.690 16.840 31.800 0.011 +ATOM 396 CA GLN A 205 50.339 16.945 34.956 0.005 +ATOM 397 CB GLN A 205 49.685 15.239 36.251 0.002 +ATOM 398 CA VAL A 206 53.091 19.117 33.516 0.011 +ATOM 399 CB VAL A 206 53.864 18.009 33.128 0.011 +ATOM 400 CA SER A 207 51.834 21.484 30.845 0.007 +ATOM 401 CB SER A 207 51.603 20.710 30.023 0.002 +ATOM 402 CA GLN A 208 50.225 23.982 33.287 0.001 +ATOM 403 CB GLN A 208 49.412 24.226 35.370 0.002 +ATOM 404 CA LYS A 209 52.624 26.790 32.426 0.001 +ATOM 405 CB LYS A 209 54.015 28.918 32.526 0.001 +ATOM 406 CA LEU A 210 52.452 26.020 28.713 0.005 +ATOM 407 CB LEU A 210 52.464 25.247 26.934 0.001 +ATOM 408 CA MET A 211 48.646 26.171 28.843 0.014 +ATOM 409 CB MET A 211 48.106 24.140 28.341 0.005 +ATOM 410 CA GLU A 212 48.916 29.548 30.516 0.006 +ATOM 411 CB GLU A 212 50.268 30.844 31.765 0.002 +ATOM 412 CA ILE A 213 51.251 30.618 27.726 0.001 +ATOM 413 CB ILE A 213 52.969 30.630 28.074 0.002 +ATOM 414 CA ALA A 214 49.165 28.776 25.116 0.002 +ATOM 415 CB ALA A 214 49.069 28.030 25.098 0.022 +ATOM 416 CA GLN A 215 45.947 30.468 26.244 0.004 +ATOM 417 CB GLN A 215 44.632 31.500 27.743 0.000 +TER +ATOM 418 CA ASN B 1 36.019 16.693 13.028 0.004 +ATOM 419 CB ASN B 1 35.913 18.230 13.730 0.001 +ATOM 420 CA ARG B 2 36.842 13.114 12.087 0.004 +ATOM 421 CB ARG B 2 35.896 10.772 13.725 0.001 +ATOM 422 CA LEU B 3 40.169 12.634 10.316 0.001 +ATOM 423 CB LEU B 3 41.240 13.895 11.414 0.000 +ATOM 424 CA LEU B 4 40.436 9.742 7.814 0.013 +ATOM 425 CB LEU B 4 38.725 9.267 8.635 0.011 +ATOM 426 CA LEU B 5 43.949 8.818 6.625 0.010 +ATOM 427 CB LEU B 5 44.757 7.551 7.837 0.008 +ATOM 428 CA THR B 6 46.291 8.500 3.679 0.002 +ATOM 429 CB THR B 6 47.257 9.395 3.224 0.005 +ATOM 430 CA GLY B 7 47.333 5.419 1.745 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.50 ENERGY -4.30862E+02 +HELIX 1 H1 GLU 121 ALA 133 1 12 +HELIX 2 H2 ALA 135 GLY 151 1 16 +HELIX 3 H3 ASP 152 LYS 160 1 8 +HELIX 4 H4 ASP 173 GLY 190 1 17 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.654 0.750 -0.204 0.007 +ATOM 3 CA LEU A 2 3.768 -3.817 0.000 0.010 +ATOM 4 CB LEU A 2 3.074 -5.290 -1.045 0.000 +ATOM 5 CA LEU A 3 7.563 -3.847 0.225 0.039 +ATOM 6 CB LEU A 3 8.167 -4.638 -1.411 0.008 +ATOM 7 CA LEU A 4 10.198 -1.105 0.280 0.002 +ATOM 8 CB LEU A 4 9.902 -0.006 1.867 0.002 +ATOM 9 CA ASP A 5 13.644 -1.431 -1.280 0.004 +ATOM 10 CB ASP A 5 13.473 -0.881 -2.898 0.002 +ATOM 11 CA VAL A 6 16.105 -1.022 1.603 0.001 +ATOM 12 CB VAL A 6 15.300 -1.496 2.690 0.004 +ATOM 13 CA THR A 7 19.854 -1.074 2.277 0.002 +ATOM 14 CB THR A 7 20.487 0.027 2.821 0.010 +ATOM 15 CA PRO A 8 20.342 -4.149 4.475 0.004 +ATOM 16 CB PRO A 8 20.834 -4.721 3.357 0.002 +ATOM 17 CA LEU A 9 23.692 -3.206 5.981 0.000 +ATOM 18 CB LEU A 9 24.787 -4.801 6.202 0.005 +ATOM 19 CA SER A 10 25.427 0.046 6.891 0.003 +ATOM 20 CB SER A 10 25.422 0.175 8.034 0.009 +ATOM 21 CA LEU A 11 27.377 1.864 4.218 0.001 +ATOM 22 CB LEU A 11 26.424 1.447 2.583 0.001 +ATOM 23 CA GLY A 12 30.797 3.178 5.316 0.001 +ATOM 24 CA ILE A 13 34.138 4.942 5.535 0.007 +ATOM 25 CB ILE A 13 33.501 6.295 6.495 0.004 +ATOM 26 CA GLU A 14 37.450 4.374 7.314 0.018 +ATOM 27 CB GLU A 14 39.150 2.935 7.456 0.006 +ATOM 28 CA THR A 15 39.001 5.830 10.513 0.002 +ATOM 29 CB THR A 15 38.737 6.000 11.889 0.026 +ATOM 30 CA MET A 16 42.387 7.003 11.746 0.002 +ATOM 31 CB MET A 16 42.881 8.902 12.649 0.001 +ATOM 32 CA GLY A 17 43.034 3.860 13.777 0.001 +ATOM 33 CA GLY A 18 40.496 1.454 12.184 0.005 +ATOM 34 CA VAL A 19 36.849 2.446 12.692 0.011 +ATOM 35 CB VAL A 19 36.302 3.178 13.761 0.003 +ATOM 36 CA MET A 20 34.216 2.524 9.929 0.005 +ATOM 37 CB MET A 20 32.358 1.639 9.287 0.004 +ATOM 38 CA THR A 21 31.993 5.562 10.663 0.006 +ATOM 39 CB THR A 21 31.017 6.242 11.417 0.034 +ATOM 40 CA THR A 22 28.781 5.012 8.709 0.004 +ATOM 41 CB THR A 22 27.665 4.451 9.360 0.000 +ATOM 42 CA LEU A 23 27.224 7.467 6.255 0.000 +ATOM 43 CB LEU A 23 28.743 8.446 5.520 0.002 +ATOM 44 CA ILE A 24 24.357 5.084 5.415 0.001 +ATOM 45 CB ILE A 24 23.834 5.420 3.757 0.003 +ATOM 46 CA ALA A 25 22.466 3.342 8.209 0.001 +ATOM 47 CB ALA A 25 22.145 3.796 8.721 0.005 +ATOM 48 CA LYS A 26 20.779 -0.051 8.650 0.001 +ATOM 49 CB LYS A 26 20.740 -2.152 10.047 0.000 +ATOM 50 CA ASN A 27 17.458 -0.692 6.916 0.002 +ATOM 51 CB ASN A 27 17.184 -1.947 7.964 0.002 +ATOM 52 CA THR A 28 17.496 2.714 5.233 0.005 +ATOM 53 CB THR A 28 18.445 3.670 5.464 0.004 +ATOM 54 CA THR A 29 15.228 3.316 2.246 0.002 +ATOM 55 CB THR A 29 13.859 3.543 2.533 0.001 +ATOM 56 CA ILE A 30 16.767 3.727 -1.191 0.001 +ATOM 57 CB ILE A 30 17.772 2.381 -1.789 0.004 +ATOM 58 CA PRO A 31 16.729 7.112 -2.993 0.004 +ATOM 59 CB PRO A 31 15.746 6.829 -3.881 0.001 +ATOM 60 CA THR A 32 19.272 8.326 -0.446 0.002 +ATOM 61 CB THR A 32 19.396 7.550 0.713 0.004 +ATOM 62 CA LYS A 33 21.843 11.147 -0.421 0.003 +ATOM 63 CB LYS A 33 22.741 12.845 -2.068 0.001 +ATOM 64 CA HIS A 34 23.870 11.339 2.798 0.009 +ATOM 65 CB HIS A 34 22.438 10.216 3.875 0.009 +ATOM 66 CA SER A 35 26.838 13.552 3.716 0.011 +ATOM 67 CB SER A 35 26.689 14.277 2.843 0.005 +ATOM 68 CA GLN A 36 29.775 13.980 6.094 0.013 +ATOM 69 CB GLN A 36 30.066 12.948 8.060 0.004 +ATOM 70 CA VAL A 37 32.640 16.398 6.794 0.007 +ATOM 71 CB VAL A 37 32.951 17.808 6.698 0.008 +ATOM 72 CA PHE A 38 35.903 14.579 7.629 0.007 +ATOM 73 CB PHE A 38 34.797 12.780 6.719 0.004 +ATOM 74 CA SER A 39 39.471 15.896 7.458 0.001 +ATOM 75 CB SER A 39 39.829 16.998 7.518 0.002 +ATOM 76 CA THR A 40 43.069 14.883 6.690 0.003 +ATOM 77 CB THR A 40 44.015 15.819 6.148 0.004 +ATOM 78 CA ALA A 41 44.973 13.617 9.740 0.043 +ATOM 79 CB ALA A 41 44.933 12.854 9.719 0.011 +ATOM 80 CA GLU A 42 48.430 15.195 9.275 0.042 +ATOM 81 CB GLU A 42 49.805 13.649 8.354 0.011 +ATOM 82 CA ASP A 43 50.558 18.252 8.556 0.000 +ATOM 83 CB ASP A 43 50.610 18.831 10.144 0.004 +ATOM 84 CA ASN A 44 50.771 18.361 4.755 0.011 +ATOM 85 CB ASN A 44 52.092 19.083 4.018 0.002 +ATOM 86 CA GLN A 45 48.618 15.320 4.129 0.002 +ATOM 87 CB GLN A 45 47.470 13.559 4.849 0.005 +ATOM 88 CA SER A 46 49.078 15.691 0.350 0.007 +ATOM 89 CB SER A 46 49.626 15.673 -0.678 0.006 +ATOM 90 CA ALA A 47 46.276 13.418 -0.829 0.002 +ATOM 91 CB ALA A 47 46.438 13.576 -1.544 0.003 +ATOM 92 CA VAL A 48 45.394 9.731 -0.910 0.003 +ATOM 93 CB VAL A 48 44.738 10.265 0.234 0.012 +ATOM 94 CA SER A 49 42.661 7.594 0.687 0.001 +ATOM 95 CB SER A 49 43.213 6.690 1.184 0.009 +ATOM 96 CA ILE A 50 39.136 6.173 0.741 0.011 +ATOM 97 CB ILE A 50 38.021 7.465 0.250 0.001 +ATOM 98 CA HIS A 51 38.078 2.616 1.498 0.010 +ATOM 99 CB HIS A 51 38.609 0.899 2.650 0.007 +ATOM 100 CA VAL A 52 34.370 1.811 1.317 0.002 +ATOM 101 CB VAL A 52 33.353 2.402 0.511 0.015 +ATOM 102 CA LEU A 53 32.779 -0.657 3.721 0.002 +ATOM 103 CB LEU A 53 34.241 -1.229 4.859 0.005 +ATOM 104 CA GLN A 54 29.369 -2.373 3.820 0.012 +ATOM 105 CB GLN A 54 27.953 -3.843 2.918 0.001 +ATOM 106 CA GLY A 55 28.533 -2.830 7.507 0.011 +ATOM 107 CA GLU A 56 27.880 -3.500 11.163 0.005 +ATOM 108 CB GLU A 56 25.666 -3.183 11.056 0.003 +ATOM 109 CA ARG A 57 31.371 -3.744 12.617 0.001 +ATOM 110 CB ARG A 57 32.261 -6.365 13.816 0.002 +ATOM 111 CA LYS A 58 33.156 -0.796 14.169 0.002 +ATOM 112 CB LYS A 58 31.273 -0.666 15.904 0.004 +ATOM 113 CA ARG A 59 36.539 -2.393 13.363 0.002 +ATOM 114 CB ARG A 59 38.669 -3.968 14.853 0.003 +ATOM 115 CA ALA A 60 36.699 -1.507 9.651 0.001 +ATOM 116 CB ALA A 60 37.159 -0.940 9.415 0.002 +ATOM 117 CA ALA A 61 38.654 -4.666 8.895 0.001 +ATOM 118 CB ALA A 61 39.297 -4.565 9.259 0.011 +ATOM 119 CA ASP A 62 35.706 -6.699 10.134 0.001 +ATOM 120 CB ASP A 62 36.129 -6.831 11.796 0.000 +ATOM 121 CA ASN A 63 33.398 -5.066 7.563 0.001 +ATOM 122 CB ASN A 63 32.750 -3.770 8.425 0.005 +ATOM 123 CA LYS A 64 33.310 -5.944 3.868 0.005 +ATOM 124 CB LYS A 64 32.429 -7.011 1.734 0.006 +ATOM 125 CA SER A 65 35.437 -3.571 1.781 0.003 +ATOM 126 CB SER A 65 36.548 -3.618 1.465 0.005 +ATOM 127 CA LEU A 66 33.456 -2.602 -1.304 0.001 +ATOM 128 CB LEU A 66 31.635 -2.579 -0.679 0.002 +ATOM 129 CA GLY A 67 36.327 -0.684 -2.925 0.001 +ATOM 130 CA GLN A 68 39.093 1.893 -2.740 0.001 +ATOM 131 CB GLN A 68 40.895 1.937 -1.385 0.007 +ATOM 132 CA PHE A 69 39.407 5.607 -3.501 0.001 +ATOM 133 CB PHE A 69 37.786 7.048 -4.233 0.003 +ATOM 134 CA ASN A 70 41.931 8.397 -3.920 0.002 +ATOM 135 CB ASN A 70 43.355 7.562 -3.557 0.001 +ATOM 136 CA LEU A 71 41.437 12.163 -4.405 0.002 +ATOM 137 CB LEU A 71 40.543 13.739 -3.783 0.001 +ATOM 138 CA ASP A 72 44.737 13.991 -4.570 0.001 +ATOM 139 CB ASP A 72 45.552 13.508 -5.992 0.010 +ATOM 140 CA GLY A 73 46.077 17.517 -4.700 0.002 +ATOM 141 CA ILE A 74 45.441 19.137 -1.280 0.001 +ATOM 142 CB ILE A 74 46.272 18.616 0.207 0.007 +ATOM 143 CA ASN A 75 47.020 22.506 -0.765 0.006 +ATOM 144 CB ASN A 75 46.309 23.132 -2.102 0.002 +ATOM 145 CA PRO A 76 49.340 22.326 2.264 0.005 +ATOM 146 CB PRO A 76 50.122 22.920 1.347 0.003 +ATOM 147 CA ALA A 77 47.353 22.839 5.472 0.002 +ATOM 148 CB ALA A 77 46.640 22.792 5.315 0.012 +ATOM 149 CA PRO A 78 47.595 21.988 9.143 0.003 +ATOM 150 CB PRO A 78 47.333 23.291 9.240 0.005 +ATOM 151 CA ARG A 79 45.882 18.888 10.530 0.002 +ATOM 152 CB ARG A 79 45.874 16.923 12.837 0.002 +ATOM 153 CA GLY A 80 42.090 18.872 10.667 0.003 +ATOM 154 CA MET A 81 41.515 21.897 8.417 0.003 +ATOM 155 CB MET A 81 42.545 23.691 9.111 0.005 +ATOM 156 CA PRO A 82 40.862 20.561 4.960 0.003 +ATOM 157 CB PRO A 82 42.183 20.401 4.915 0.002 +ATOM 158 CA GLN A 83 37.107 19.779 4.856 0.004 +ATOM 159 CB GLN A 83 36.386 21.857 4.585 0.001 +ATOM 160 CA ILE A 84 36.615 17.642 1.738 0.002 +ATOM 161 CB ILE A 84 37.934 16.496 1.427 0.005 +ATOM 162 CA GLU A 85 32.931 16.862 1.140 0.000 +ATOM 163 CB GLU A 85 30.923 17.720 0.626 0.003 +ATOM 164 CA VAL A 86 31.245 13.451 0.976 0.005 +ATOM 165 CB VAL A 86 31.833 12.247 0.529 0.003 +ATOM 166 CA THR A 87 28.026 12.008 -0.458 0.008 +ATOM 167 CB THR A 87 27.345 12.940 -1.252 0.015 +ATOM 168 CA PHE A 88 27.090 8.314 -0.245 0.010 +ATOM 169 CB PHE A 88 28.591 6.957 0.787 0.002 +ATOM 170 CA ASP A 89 24.351 8.432 -2.867 0.002 +ATOM 171 CB ASP A 89 23.753 9.419 -4.126 0.001 +ATOM 172 CA ILE A 90 22.215 5.409 -3.690 0.007 +ATOM 173 CB ILE A 90 22.302 4.106 -2.478 0.002 +ATOM 174 CA ASP A 91 19.937 5.814 -6.732 0.006 +ATOM 175 CB ASP A 91 20.728 5.290 -8.148 0.003 +ATOM 176 CA ALA A 92 16.655 4.098 -7.622 0.002 +ATOM 177 CB ALA A 92 16.139 4.388 -8.050 0.004 +ATOM 178 CA ASP A 93 18.437 1.349 -9.538 0.007 +ATOM 179 CB ASP A 93 18.566 1.927 -11.158 0.001 +ATOM 180 CA GLY A 94 20.393 0.316 -6.431 0.008 +ATOM 181 CA ILE A 95 23.533 2.228 -7.521 0.000 +ATOM 182 CB ILE A 95 23.841 1.983 -9.238 0.003 +ATOM 183 CA LEU A 96 26.065 3.363 -4.912 0.003 +ATOM 184 CB LEU A 96 27.019 3.310 -3.213 0.002 +ATOM 185 CA HIS A 97 27.856 6.531 -6.010 0.007 +ATOM 186 CB HIS A 97 26.728 6.790 -7.782 0.000 +ATOM 187 CA VAL A 98 30.755 7.934 -3.907 0.005 +ATOM 188 CB VAL A 98 31.547 7.347 -2.914 0.005 +ATOM 189 CA SER A 99 32.262 11.403 -4.344 0.000 +ATOM 190 CB SER A 99 31.665 12.131 -4.975 0.010 +ATOM 191 CA ALA A 100 35.080 13.739 -3.325 0.008 +ATOM 192 CB ALA A 100 35.666 13.901 -3.806 0.001 +ATOM 193 CA LYS A 101 35.401 17.493 -2.735 0.008 +ATOM 194 CB LYS A 101 33.397 18.506 -3.888 0.007 +ATOM 195 CA ASP A 102 36.157 21.171 -3.202 0.003 +ATOM 196 CB ASP A 102 36.939 22.698 -3.511 0.002 +ATOM 197 CA LYS A 103 35.818 23.568 -0.254 0.008 +ATOM 198 CB LYS A 103 34.036 22.152 0.873 0.008 +ATOM 199 CA ASN A 104 39.352 24.619 -1.261 0.002 +ATOM 200 CB ASN A 104 40.989 24.886 -1.232 0.012 +ATOM 201 CA SER A 105 40.571 23.192 -4.561 0.004 +ATOM 202 CB SER A 105 41.337 22.634 -5.255 0.019 +ATOM 203 CA GLY A 106 37.910 22.049 -7.054 0.000 +ATOM 204 CA LYS A 107 38.870 18.363 -7.051 0.000 +ATOM 205 CB LYS A 107 41.333 18.612 -7.654 0.004 +ATOM 206 CA GLU A 108 36.260 15.680 -7.725 0.007 +ATOM 207 CB GLU A 108 34.099 15.172 -7.385 0.002 +ATOM 208 CA GLN A 109 36.894 11.952 -7.359 0.004 +ATOM 209 CB GLN A 109 38.885 11.389 -8.224 0.004 +ATOM 210 CA LYS A 110 34.226 9.380 -8.161 0.009 +ATOM 211 CB LYS A 110 31.907 10.270 -8.729 0.004 +ATOM 212 CA ILE A 111 33.586 5.715 -7.275 0.003 +ATOM 213 CB ILE A 111 34.139 4.663 -5.932 0.001 +ATOM 214 CA THR A 112 30.479 3.891 -8.556 0.002 +ATOM 215 CB THR A 112 29.770 4.413 -9.618 0.003 +ATOM 216 CA ILE A 113 29.370 0.480 -7.227 0.001 +ATOM 217 CB ILE A 113 30.151 0.495 -5.631 0.002 +ATOM 218 CA LYS A 114 26.797 -1.950 -8.749 0.004 +ATOM 219 CB LYS A 114 28.021 -3.622 -10.219 0.002 +ATOM 220 CA ALA A 115 23.778 -2.900 -6.643 0.001 +ATOM 221 CB ALA A 115 23.229 -2.603 -7.034 0.007 +ATOM 222 CA SER A 116 24.797 -6.560 -6.731 0.000 +ATOM 223 CB SER A 116 25.148 -6.915 -7.762 0.008 +ATOM 224 CA SER A 117 28.132 -5.750 -5.089 0.000 +ATOM 225 CB SER A 117 28.793 -5.069 -5.719 0.008 +ATOM 226 CA GLY A 118 28.347 -6.194 -1.322 0.000 +ATOM 227 CA LEU A 119 27.664 -9.198 0.937 0.006 +ATOM 228 CB LEU A 119 28.363 -8.976 2.713 0.000 +ATOM 229 CA ASN A 120 25.119 -11.881 -0.088 0.043 +ATOM 230 CB ASN A 120 25.527 -13.487 0.011 0.001 +ATOM 231 CA GLU A 121 22.091 -12.176 2.170 0.044 +ATOM 232 CB GLU A 121 20.292 -13.052 1.147 0.033 +ATOM 233 CA ASP A 122 23.617 -15.028 4.114 0.007 +ATOM 234 CB ASP A 122 23.070 -16.555 3.552 0.005 +ATOM 235 CA GLU A 123 26.796 -13.001 4.699 0.019 +ATOM 236 CB GLU A 123 27.978 -13.273 2.826 0.001 +ATOM 237 CA ILE A 124 24.580 -9.991 5.364 0.034 +ATOM 238 CB ILE A 124 23.206 -9.567 4.301 0.002 +ATOM 239 CA GLN A 125 22.879 -12.018 8.089 0.028 +ATOM 240 CB GLN A 125 21.579 -13.845 7.802 0.011 +ATOM 241 CA LYS A 126 26.337 -13.101 9.269 0.015 +ATOM 242 CB LYS A 126 28.667 -14.126 9.161 0.000 +ATOM 243 CA MET A 127 27.207 -9.437 9.477 0.025 +ATOM 244 CB MET A 127 29.353 -9.686 9.346 0.009 +ATOM 245 CA VAL A 128 24.457 -8.974 12.045 0.006 +ATOM 246 CB VAL A 128 23.062 -8.858 11.786 0.017 +ATOM 247 CA ARG A 129 25.107 -12.365 13.580 0.003 +ATOM 248 CB ARG A 129 24.320 -14.848 12.061 0.000 +ATOM 249 CA ASP A 130 28.740 -11.491 14.393 0.015 +ATOM 250 CB ASP A 130 29.678 -12.537 13.418 0.005 +ATOM 251 CA ALA A 131 28.107 -7.790 14.999 0.028 +ATOM 252 CB ALA A 131 27.719 -7.367 14.510 0.003 +ATOM 253 CA GLU A 132 26.024 -8.521 18.040 0.032 +ATOM 254 CB GLU A 132 23.942 -9.468 17.799 0.025 +ATOM 255 CA ALA A 133 28.425 -11.253 19.123 0.010 +ATOM 256 CB ALA A 133 28.653 -11.879 18.760 0.011 +ATOM 257 CA ASN A 134 31.257 -8.722 19.357 0.044 +ATOM 258 CB ASN A 134 31.976 -9.773 18.285 0.004 +ATOM 259 CA ALA A 135 28.993 -5.839 20.411 0.042 +ATOM 260 CB ALA A 135 28.256 -5.917 20.585 0.009 +ATOM 261 CA GLU A 136 31.007 -5.260 23.561 0.048 +ATOM 262 CB GLU A 136 31.364 -6.930 25.029 0.007 +ATOM 263 CA ALA A 137 34.225 -5.973 21.738 0.002 +ATOM 264 CB ALA A 137 34.388 -6.610 21.390 0.020 +ATOM 265 CA ASP A 138 33.391 -3.163 19.301 0.004 +ATOM 266 CB ASP A 138 32.783 -3.999 17.952 0.003 +ATOM 267 CA ARG A 139 32.562 -1.013 22.306 0.003 +ATOM 268 CB ARG A 139 30.614 0.002 24.393 0.001 +ATOM 269 CA LYS A 140 36.048 -1.554 23.672 0.008 +ATOM 270 CB LYS A 140 36.407 -2.971 25.757 0.002 +ATOM 271 CA PHE A 141 37.663 -1.466 20.232 0.048 +ATOM 272 CB PHE A 141 38.084 -0.726 18.102 0.007 +ATOM 273 CA GLU A 142 36.281 1.993 19.650 0.019 +ATOM 274 CB GLU A 142 34.077 2.501 19.960 0.032 +ATOM 275 CA GLU A 143 36.828 2.867 23.294 0.004 +ATOM 276 CB GLU A 143 36.253 2.180 25.342 0.003 +ATOM 277 CA LEU A 144 40.556 2.729 22.656 0.001 +ATOM 278 CB LEU A 144 41.883 1.382 22.241 0.001 +ATOM 279 CA VAL A 145 40.126 4.589 19.341 0.001 +ATOM 280 CB VAL A 145 40.000 4.225 17.960 0.005 +ATOM 281 CA GLN A 146 38.602 7.654 20.969 0.003 +ATOM 282 CB GLN A 146 36.884 8.683 21.961 0.004 +ATOM 283 CA THR A 147 40.966 7.458 23.963 0.008 +ATOM 284 CB THR A 147 41.702 6.560 24.690 0.015 +ATOM 285 CA ARG A 148 44.120 7.485 21.869 0.021 +ATOM 286 CB ARG A 148 44.485 5.776 19.418 0.005 +ATOM 287 CA ASN A 149 42.600 9.791 19.253 0.005 +ATOM 288 CB ASN A 149 41.969 9.144 17.805 0.003 +ATOM 289 CA GLN A 150 42.367 12.448 21.921 0.004 +ATOM 290 CB GLN A 150 40.603 11.897 23.175 0.001 +ATOM 291 CA GLY A 151 46.048 11.888 22.777 0.002 +ATOM 292 CA ASP A 152 47.076 12.367 19.152 0.002 +ATOM 293 CB ASP A 152 47.208 12.015 17.512 0.003 +ATOM 294 CA HIS A 153 45.359 15.710 19.332 0.003 +ATOM 295 CB HIS A 153 44.076 17.336 19.810 0.001 +ATOM 296 CA LEU A 154 47.130 16.315 22.615 0.002 +ATOM 297 CB LEU A 154 46.975 15.828 24.468 0.001 +ATOM 298 CA LEU A 155 50.407 15.203 21.071 0.002 +ATOM 299 CB LEU A 155 51.665 13.828 20.582 0.003 +ATOM 300 CA HIS A 156 49.800 17.309 17.982 0.003 +ATOM 301 CB HIS A 156 49.447 17.577 15.929 0.002 +ATOM 302 CA SER A 157 48.531 20.302 19.953 0.003 +ATOM 303 CB SER A 157 47.408 20.295 20.185 0.002 +ATOM 304 CA THR A 158 51.331 20.159 22.502 0.018 +ATOM 305 CB THR A 158 51.711 20.306 23.833 0.008 +ATOM 306 CA ARG A 159 54.094 19.365 20.051 0.063 +ATOM 307 CB ARG A 159 55.232 16.628 19.428 0.001 +ATOM 308 CA LYS A 160 53.803 22.705 18.264 0.049 +ATOM 309 CB LYS A 160 51.446 23.456 17.662 0.046 +ATOM 310 CA GLN A 161 52.274 24.471 21.287 0.010 +ATOM 311 CB GLN A 161 50.247 24.309 22.235 0.004 +ATOM 312 CA VAL A 162 55.569 24.302 23.212 0.016 +ATOM 313 CB VAL A 162 56.319 23.149 23.396 0.005 +ATOM 314 CA GLU A 163 57.476 25.257 20.080 0.029 +ATOM 315 CB GLU A 163 57.204 25.187 17.810 0.018 +ATOM 316 CA GLU A 164 55.394 28.398 19.731 0.012 +ATOM 317 CB GLU A 164 53.269 29.028 19.275 0.010 +ATOM 318 CA ALA A 165 56.151 29.152 23.341 0.004 +ATOM 319 CB ALA A 165 55.970 28.757 23.939 0.003 +ATOM 320 CA GLY A 166 59.877 29.040 22.604 0.006 +ATOM 321 CA ASP A 167 61.695 31.280 25.043 0.000 +ATOM 322 CB ASP A 167 63.064 31.792 24.219 0.011 +ATOM 323 CA LYS A 168 58.439 31.930 26.841 0.003 +ATOM 324 CB LYS A 168 56.592 33.184 25.641 0.001 +ATOM 325 CA LEU A 169 58.478 28.410 28.361 0.000 +ATOM 326 CB LEU A 169 57.809 26.646 27.808 0.002 +ATOM 327 CA PRO A 170 60.551 27.447 31.388 0.001 +ATOM 328 CB PRO A 170 59.553 28.043 32.046 0.002 +ATOM 329 CA ALA A 171 63.337 24.962 30.685 0.005 +ATOM 330 CB ALA A 171 64.067 25.107 30.762 0.006 +ATOM 331 CA ASP A 172 62.311 22.941 33.721 0.002 +ATOM 332 CB ASP A 172 62.940 23.409 35.258 0.001 +ATOM 333 CA ASP A 173 58.781 22.935 32.262 0.002 +ATOM 334 CB ASP A 173 57.958 24.235 32.994 0.006 +ATOM 335 CA LYS A 174 60.061 22.232 28.742 0.001 +ATOM 336 CB LYS A 174 61.159 22.637 26.483 0.003 +ATOM 337 CA THR A 175 62.060 19.219 29.875 0.002 +ATOM 338 CB THR A 175 63.250 19.214 30.596 0.002 +ATOM 339 CA ALA A 176 59.165 17.524 31.641 0.011 +ATOM 340 CB ALA A 176 58.852 17.735 32.279 0.009 +ATOM 341 CA ILE A 177 56.835 18.110 28.697 0.002 +ATOM 342 CB ILE A 177 56.247 19.602 29.479 0.001 +ATOM 343 CA GLU A 178 59.337 16.768 26.163 0.007 +ATOM 344 CB GLU A 178 60.337 18.289 24.857 0.000 +ATOM 345 CA SER A 179 59.662 13.619 28.212 0.012 +ATOM 346 CB SER A 179 60.440 13.637 29.054 0.001 +ATOM 347 CA ALA A 180 55.905 13.389 28.493 0.003 +ATOM 348 CB ALA A 180 55.478 13.820 28.934 0.010 +ATOM 349 CA LEU A 181 55.471 13.937 24.771 0.001 +ATOM 350 CB LEU A 181 55.125 15.728 24.128 0.001 +ATOM 351 CA THR A 182 57.973 11.197 23.984 0.001 +ATOM 352 CB THR A 182 59.365 11.187 24.021 0.002 +ATOM 353 CA ALA A 183 56.189 8.803 26.327 0.001 +ATOM 354 CB ALA A 183 56.151 8.882 27.064 0.001 +ATOM 355 CA LEU A 184 52.865 9.711 24.775 0.001 +ATOM 356 CB LEU A 184 51.265 10.775 24.690 0.002 +ATOM 357 CA GLU A 185 54.297 9.083 21.298 0.001 +ATOM 358 CB GLU A 185 55.528 9.797 19.574 0.003 +ATOM 359 CA THR A 186 55.406 5.668 22.520 0.001 +ATOM 360 CB THR A 186 56.560 5.262 23.190 0.002 +ATOM 361 CA ALA A 187 52.102 5.173 24.267 0.001 +ATOM 362 CB ALA A 187 51.841 5.539 24.834 0.000 +ATOM 363 CA LEU A 188 50.322 5.994 21.011 0.005 +ATOM 364 CB LEU A 188 49.597 7.768 20.804 0.002 +ATOM 365 CA LYS A 189 52.187 3.234 19.214 0.004 +ATOM 366 CB LYS A 189 54.285 4.147 18.158 0.002 +ATOM 367 CA GLY A 190 50.494 0.416 21.172 0.003 +ATOM 368 CA GLU A 191 47.171 -1.038 22.302 0.005 +ATOM 369 CB GLU A 191 46.646 -1.871 20.266 0.001 +ATOM 370 CA ASP A 192 46.869 -0.229 26.002 0.005 +ATOM 371 CB ASP A 192 47.576 -0.499 27.549 0.001 +ATOM 372 CA LYS A 193 44.302 2.507 26.608 0.005 +ATOM 373 CB LYS A 193 41.849 2.862 27.206 0.002 +ATOM 374 CA ALA A 194 45.314 2.791 30.250 0.002 +ATOM 375 CB ALA A 194 45.279 2.239 30.726 0.008 +ATOM 376 CA ALA A 195 48.878 3.453 29.200 0.002 +ATOM 377 CB ALA A 195 49.325 2.972 28.846 0.008 +ATOM 378 CA ILE A 196 47.715 6.122 26.764 0.002 +ATOM 379 CB ILE A 196 47.230 5.462 25.216 0.001 +ATOM 380 CA GLU A 197 45.423 7.529 29.410 0.002 +ATOM 381 CB GLU A 197 43.427 6.577 29.746 0.007 +ATOM 382 CA ALA A 198 48.183 7.118 31.973 0.003 +ATOM 383 CB ALA A 198 48.514 6.461 32.082 0.012 +ATOM 384 CA LYS A 199 50.652 9.066 29.911 0.003 +ATOM 385 CB LYS A 199 52.468 7.656 28.818 0.008 +ATOM 386 CA MET A 200 47.974 11.595 28.823 0.004 +ATOM 387 CB MET A 200 46.420 11.142 27.423 0.006 +ATOM 388 CA GLN A 201 47.570 12.568 32.480 0.000 +ATOM 389 CB GLN A 201 47.005 11.329 34.233 0.003 +ATOM 390 CA GLU A 202 51.332 12.725 32.793 0.000 +ATOM 391 CB GLU A 202 53.457 12.006 32.531 0.002 +ATOM 392 CA LEU A 203 51.222 15.304 30.020 0.003 +ATOM 393 CB LEU A 203 51.221 15.198 28.085 0.005 +ATOM 394 CA ALA A 204 48.365 16.967 31.802 0.003 +ATOM 395 CB ALA A 204 47.683 16.678 31.884 0.010 +ATOM 396 CA GLN A 205 50.349 16.775 35.043 0.003 +ATOM 397 CB GLN A 205 49.689 15.062 36.332 0.001 +ATOM 398 CA VAL A 206 53.089 18.958 33.603 0.012 +ATOM 399 CB VAL A 206 53.861 17.852 33.213 0.010 +ATOM 400 CA SER A 207 51.842 21.339 30.947 0.008 +ATOM 401 CB SER A 207 51.606 20.566 30.130 0.003 +ATOM 402 CA GLN A 208 50.225 23.820 33.400 0.002 +ATOM 403 CB GLN A 208 49.413 24.056 35.492 0.001 +ATOM 404 CA LYS A 209 52.626 26.630 32.559 0.000 +ATOM 405 CB LYS A 209 54.014 28.756 32.673 0.001 +ATOM 406 CA LEU A 210 52.455 25.882 28.845 0.005 +ATOM 407 CB LEU A 210 52.468 25.115 27.060 0.001 +ATOM 408 CA MET A 211 48.646 26.013 28.966 0.012 +ATOM 409 CB MET A 211 48.113 23.997 28.462 0.005 +ATOM 410 CA GLU A 212 48.908 29.395 30.665 0.008 +ATOM 411 CB GLU A 212 50.272 30.685 31.923 0.002 +ATOM 412 CA ILE A 213 51.246 30.488 27.878 0.002 +ATOM 413 CB ILE A 213 52.966 30.492 28.227 0.002 +ATOM 414 CA ALA A 214 49.171 28.642 25.268 0.002 +ATOM 415 CB ALA A 214 49.071 27.892 25.242 0.021 +ATOM 416 CA GLN A 215 45.945 30.341 26.392 0.003 +ATOM 417 CB GLN A 215 44.633 31.363 27.902 0.000 +TER +ATOM 418 CA ASN B 1 36.023 16.629 13.119 0.004 +ATOM 419 CB ASN B 1 35.912 18.163 13.821 0.001 +ATOM 420 CA ARG B 2 36.852 13.057 12.153 0.005 +ATOM 421 CB ARG B 2 35.897 10.703 13.779 0.001 +ATOM 422 CA LEU B 3 40.175 12.577 10.382 0.000 +ATOM 423 CB LEU B 3 41.239 13.837 11.485 0.001 +ATOM 424 CA LEU B 4 40.431 9.703 7.865 0.015 +ATOM 425 CB LEU B 4 38.731 9.228 8.675 0.013 +ATOM 426 CA LEU B 5 43.935 8.789 6.678 0.011 +ATOM 427 CB LEU B 5 44.751 7.511 7.884 0.010 +ATOM 428 CA THR B 6 46.293 8.487 3.727 0.003 +ATOM 429 CB THR B 6 47.262 9.384 3.275 0.005 +ATOM 430 CA GLY B 7 47.340 5.408 1.767 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.60 ENERGY -4.31059E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 151 1 15 +HELIX 3 H3 ASP 152 LYS 160 1 8 +HELIX 4 H4 ASP 173 GLY 190 1 17 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.647 0.753 -0.195 0.008 +ATOM 3 CA LEU A 2 3.772 -3.815 0.000 0.008 +ATOM 4 CB LEU A 2 3.076 -5.282 -1.066 0.000 +ATOM 5 CA LEU A 3 7.567 -3.842 0.177 0.033 +ATOM 6 CB LEU A 3 8.165 -4.622 -1.425 0.004 +ATOM 7 CA LEU A 4 10.191 -1.109 0.275 0.001 +ATOM 8 CB LEU A 4 9.900 -0.012 1.873 0.001 +ATOM 9 CA ASP A 5 13.651 -1.422 -1.280 0.003 +ATOM 10 CB ASP A 5 13.474 -0.866 -2.899 0.002 +ATOM 11 CA VAL A 6 16.112 -1.022 1.596 0.001 +ATOM 12 CB VAL A 6 15.306 -1.504 2.684 0.005 +ATOM 13 CA THR A 7 19.852 -1.084 2.277 0.002 +ATOM 14 CB THR A 7 20.484 0.021 2.834 0.009 +ATOM 15 CA PRO A 8 20.341 -4.160 4.460 0.004 +ATOM 16 CB PRO A 8 20.835 -4.734 3.333 0.002 +ATOM 17 CA LEU A 9 23.686 -3.236 5.966 0.001 +ATOM 18 CB LEU A 9 24.788 -4.822 6.181 0.006 +ATOM 19 CA SER A 10 25.432 0.018 6.901 0.004 +ATOM 20 CB SER A 10 25.431 0.134 8.036 0.007 +ATOM 21 CA LEU A 11 27.385 1.837 4.232 0.001 +ATOM 22 CB LEU A 11 26.426 1.439 2.598 0.001 +ATOM 23 CA GLY A 12 30.789 3.157 5.337 0.001 +ATOM 24 CA ILE A 13 34.150 4.916 5.560 0.012 +ATOM 25 CB ILE A 13 33.508 6.262 6.531 0.004 +ATOM 26 CA GLU A 14 37.449 4.358 7.353 0.017 +ATOM 27 CB GLU A 14 39.158 2.901 7.482 0.007 +ATOM 28 CA THR A 15 38.996 5.780 10.554 0.002 +ATOM 29 CB THR A 15 38.745 5.941 11.910 0.026 +ATOM 30 CA MET A 16 42.386 6.946 11.781 0.003 +ATOM 31 CB MET A 16 42.884 8.842 12.701 0.001 +ATOM 32 CA GLY A 17 43.034 3.788 13.800 0.002 +ATOM 33 CA GLY A 18 40.498 1.392 12.203 0.006 +ATOM 34 CA VAL A 19 36.852 2.385 12.718 0.010 +ATOM 35 CB VAL A 19 36.300 3.109 13.788 0.005 +ATOM 36 CA MET A 20 34.225 2.490 9.949 0.004 +ATOM 37 CB MET A 20 32.357 1.600 9.301 0.003 +ATOM 38 CA THR A 21 31.991 5.501 10.707 0.005 +ATOM 39 CB THR A 21 31.036 6.183 11.456 0.033 +ATOM 40 CA THR A 22 28.777 4.968 8.736 0.004 +ATOM 41 CB THR A 22 27.666 4.407 9.388 0.000 +ATOM 42 CA LEU A 23 27.222 7.435 6.296 0.000 +ATOM 43 CB LEU A 23 28.741 8.418 5.569 0.003 +ATOM 44 CA ILE A 24 24.364 5.061 5.449 0.001 +ATOM 45 CB ILE A 24 23.838 5.406 3.794 0.002 +ATOM 46 CA ALA A 25 22.467 3.298 8.233 0.001 +ATOM 47 CB ALA A 25 22.146 3.748 8.751 0.006 +ATOM 48 CA LYS A 26 20.778 -0.085 8.648 0.001 +ATOM 49 CB LYS A 26 20.741 -2.202 10.040 0.000 +ATOM 50 CA ASN A 27 17.460 -0.727 6.928 0.002 +ATOM 51 CB ASN A 27 17.182 -1.985 7.962 0.002 +ATOM 52 CA THR A 28 17.493 2.697 5.249 0.005 +ATOM 53 CB THR A 28 18.443 3.645 5.484 0.002 +ATOM 54 CA THR A 29 15.226 3.313 2.275 0.003 +ATOM 55 CB THR A 29 13.859 3.534 2.559 0.001 +ATOM 56 CA ILE A 30 16.773 3.743 -1.173 0.002 +ATOM 57 CB ILE A 30 17.774 2.393 -1.778 0.004 +ATOM 58 CA PRO A 31 16.729 7.127 -2.952 0.005 +ATOM 59 CB PRO A 31 15.748 6.851 -3.841 0.001 +ATOM 60 CA THR A 32 19.274 8.326 -0.387 0.002 +ATOM 61 CB THR A 32 19.394 7.548 0.761 0.003 +ATOM 62 CA LYS A 33 21.843 11.151 -0.364 0.002 +ATOM 63 CB LYS A 33 22.744 12.857 -1.996 0.001 +ATOM 64 CA HIS A 34 23.875 11.334 2.859 0.008 +ATOM 65 CB HIS A 34 22.442 10.203 3.925 0.009 +ATOM 66 CA SER A 35 26.851 13.539 3.790 0.009 +ATOM 67 CB SER A 35 26.689 14.262 2.928 0.004 +ATOM 68 CA GLN A 36 29.782 13.957 6.167 0.012 +ATOM 69 CB GLN A 36 30.069 12.907 8.139 0.004 +ATOM 70 CA VAL A 37 32.650 16.371 6.875 0.007 +ATOM 71 CB VAL A 37 32.952 17.768 6.799 0.007 +ATOM 72 CA PHE A 38 35.904 14.549 7.710 0.005 +ATOM 73 CB PHE A 38 34.793 12.747 6.790 0.003 +ATOM 74 CA SER A 39 39.468 15.869 7.542 0.000 +ATOM 75 CB SER A 39 39.827 16.959 7.612 0.002 +ATOM 76 CA THR A 40 43.070 14.844 6.774 0.005 +ATOM 77 CB THR A 40 44.013 15.785 6.234 0.006 +ATOM 78 CA ALA A 41 44.988 13.576 9.814 0.044 +ATOM 79 CB ALA A 41 44.942 12.816 9.790 0.016 +ATOM 80 CA GLU A 42 48.444 15.127 9.334 0.044 +ATOM 81 CB GLU A 42 49.803 13.618 8.432 0.009 +ATOM 82 CA ASP A 43 50.556 18.199 8.661 0.001 +ATOM 83 CB ASP A 43 50.611 18.781 10.253 0.004 +ATOM 84 CA ASN A 44 50.777 18.355 4.855 0.011 +ATOM 85 CB ASN A 44 52.090 19.067 4.126 0.002 +ATOM 86 CA GLN A 45 48.620 15.306 4.208 0.002 +ATOM 87 CB GLN A 45 47.467 13.539 4.920 0.005 +ATOM 88 CA SER A 46 49.074 15.683 0.437 0.004 +ATOM 89 CB SER A 46 49.624 15.676 -0.584 0.008 +ATOM 90 CA ALA A 47 46.275 13.423 -0.757 0.002 +ATOM 91 CB ALA A 47 46.436 13.593 -1.467 0.005 +ATOM 92 CA VAL A 48 45.394 9.737 -0.846 0.005 +ATOM 93 CB VAL A 48 44.740 10.274 0.301 0.010 +ATOM 94 CA SER A 49 42.665 7.583 0.723 0.002 +ATOM 95 CB SER A 49 43.210 6.680 1.227 0.008 +ATOM 96 CA ILE A 50 39.139 6.185 0.782 0.009 +ATOM 97 CB ILE A 50 38.021 7.471 0.294 0.002 +ATOM 98 CA HIS A 51 38.069 2.618 1.511 0.009 +ATOM 99 CB HIS A 51 38.610 0.880 2.661 0.007 +ATOM 100 CA VAL A 52 34.365 1.811 1.336 0.004 +ATOM 101 CB VAL A 52 33.362 2.400 0.537 0.012 +ATOM 102 CA LEU A 53 32.779 -0.669 3.720 0.002 +ATOM 103 CB LEU A 53 34.244 -1.247 4.852 0.003 +ATOM 104 CA GLN A 54 29.368 -2.386 3.820 0.012 +ATOM 105 CB GLN A 54 27.954 -3.856 2.905 0.000 +ATOM 106 CA GLY A 55 28.551 -2.858 7.503 0.009 +ATOM 107 CA GLU A 56 27.885 -3.557 11.146 0.003 +ATOM 108 CB GLU A 56 25.672 -3.240 11.045 0.002 +ATOM 109 CA ARG A 57 31.372 -3.804 12.594 0.000 +ATOM 110 CB ARG A 57 32.267 -6.435 13.788 0.002 +ATOM 111 CA LYS A 58 33.153 -0.868 14.177 0.002 +ATOM 112 CB LYS A 58 31.279 -0.750 15.904 0.004 +ATOM 113 CA ARG A 59 36.536 -2.456 13.345 0.002 +ATOM 114 CB ARG A 59 38.671 -4.046 14.833 0.003 +ATOM 115 CA ALA A 60 36.705 -1.558 9.650 0.002 +ATOM 116 CB ALA A 60 37.157 -0.989 9.417 0.004 +ATOM 117 CA ALA A 61 38.658 -4.707 8.872 0.000 +ATOM 118 CB ALA A 61 39.306 -4.615 9.239 0.010 +ATOM 119 CA ASP A 62 35.708 -6.749 10.107 0.001 +ATOM 120 CB ASP A 62 36.131 -6.888 11.766 0.000 +ATOM 121 CA ASN A 63 33.404 -5.097 7.540 0.001 +ATOM 122 CB ASN A 63 32.753 -3.803 8.409 0.004 +ATOM 123 CA LYS A 64 33.301 -5.962 3.846 0.004 +ATOM 124 CB LYS A 64 32.426 -7.013 1.707 0.005 +ATOM 125 CA SER A 65 35.437 -3.580 1.759 0.004 +ATOM 126 CB SER A 65 36.548 -3.620 1.444 0.004 +ATOM 127 CA LEU A 66 33.462 -2.596 -1.311 0.001 +ATOM 128 CB LEU A 66 31.641 -2.572 -0.687 0.002 +ATOM 129 CA GLY A 67 36.330 -0.664 -2.923 0.001 +ATOM 130 CA GLN A 68 39.095 1.916 -2.726 0.000 +ATOM 131 CB GLN A 68 40.899 1.955 -1.372 0.007 +ATOM 132 CA PHE A 69 39.406 5.629 -3.468 0.000 +ATOM 133 CB PHE A 69 37.784 7.078 -4.189 0.003 +ATOM 134 CA ASN A 70 41.936 8.419 -3.866 0.002 +ATOM 135 CB ASN A 70 43.355 7.586 -3.509 0.001 +ATOM 136 CA LEU A 71 41.429 12.186 -4.339 0.004 +ATOM 137 CB LEU A 71 40.543 13.764 -3.706 0.001 +ATOM 138 CA ASP A 72 44.741 14.016 -4.490 0.001 +ATOM 139 CB ASP A 72 45.560 13.537 -5.921 0.010 +ATOM 140 CA GLY A 73 46.082 17.546 -4.600 0.002 +ATOM 141 CA ILE A 74 45.447 19.142 -1.181 0.001 +ATOM 142 CB ILE A 74 46.269 18.614 0.303 0.009 +ATOM 143 CA ASN A 75 47.021 22.520 -0.635 0.008 +ATOM 144 CB ASN A 75 46.309 23.150 -1.974 0.003 +ATOM 145 CA PRO A 76 49.338 22.325 2.386 0.007 +ATOM 146 CB PRO A 76 50.123 22.921 1.476 0.003 +ATOM 147 CA ALA A 77 47.357 22.816 5.585 0.001 +ATOM 148 CB ALA A 77 46.645 22.776 5.433 0.013 +ATOM 149 CA PRO A 78 47.596 21.946 9.269 0.002 +ATOM 150 CB PRO A 78 47.340 23.242 9.365 0.004 +ATOM 151 CA ARG A 79 45.878 18.842 10.627 0.002 +ATOM 152 CB ARG A 79 45.873 16.859 12.934 0.002 +ATOM 153 CA GLY A 80 42.102 18.818 10.770 0.004 +ATOM 154 CA MET A 81 41.508 21.850 8.546 0.004 +ATOM 155 CB MET A 81 42.551 23.643 9.236 0.005 +ATOM 156 CA PRO A 82 40.861 20.542 5.066 0.001 +ATOM 157 CB PRO A 82 42.181 20.381 5.027 0.002 +ATOM 158 CA GLN A 83 37.113 19.754 4.979 0.006 +ATOM 159 CB GLN A 83 36.385 21.836 4.706 0.001 +ATOM 160 CA ILE A 84 36.618 17.640 1.833 0.003 +ATOM 161 CB ILE A 84 37.931 16.496 1.517 0.004 +ATOM 162 CA GLU A 85 32.932 16.860 1.244 0.000 +ATOM 163 CB GLU A 85 30.921 17.724 0.726 0.003 +ATOM 164 CA VAL A 86 31.247 13.446 1.045 0.006 +ATOM 165 CB VAL A 86 31.840 12.248 0.599 0.004 +ATOM 166 CA THR A 87 28.037 12.014 -0.393 0.008 +ATOM 167 CB THR A 87 27.355 12.941 -1.177 0.015 +ATOM 168 CA PHE A 88 27.086 8.336 -0.200 0.011 +ATOM 169 CB PHE A 88 28.594 6.956 0.832 0.002 +ATOM 170 CA ASP A 89 24.348 8.448 -2.827 0.002 +ATOM 171 CB ASP A 89 23.752 9.442 -4.070 0.001 +ATOM 172 CA ILE A 90 22.213 5.432 -3.651 0.007 +ATOM 173 CB ILE A 90 22.300 4.123 -2.450 0.002 +ATOM 174 CA ASP A 91 19.939 5.849 -6.685 0.007 +ATOM 175 CB ASP A 91 20.733 5.333 -8.114 0.003 +ATOM 176 CA ALA A 92 16.651 4.145 -7.591 0.003 +ATOM 177 CB ALA A 92 16.137 4.439 -8.021 0.004 +ATOM 178 CA ASP A 93 18.447 1.398 -9.520 0.008 +ATOM 179 CB ASP A 93 18.566 1.992 -11.142 0.001 +ATOM 180 CA GLY A 94 20.403 0.355 -6.425 0.007 +ATOM 181 CA ILE A 95 23.542 2.274 -7.507 0.000 +ATOM 182 CB ILE A 95 23.843 2.035 -9.229 0.004 +ATOM 183 CA LEU A 96 26.060 3.389 -4.888 0.003 +ATOM 184 CB LEU A 96 27.016 3.329 -3.191 0.002 +ATOM 185 CA HIS A 97 27.864 6.561 -5.965 0.005 +ATOM 186 CB HIS A 97 26.729 6.833 -7.742 0.000 +ATOM 187 CA VAL A 98 30.762 7.965 -3.858 0.002 +ATOM 188 CB VAL A 98 31.550 7.369 -2.876 0.005 +ATOM 189 CA SER A 99 32.265 11.431 -4.280 0.001 +ATOM 190 CB SER A 99 31.664 12.154 -4.914 0.009 +ATOM 191 CA ALA A 100 35.082 13.760 -3.249 0.005 +ATOM 192 CB ALA A 100 35.663 13.924 -3.727 0.003 +ATOM 193 CA LYS A 101 35.391 17.504 -2.627 0.008 +ATOM 194 CB LYS A 101 33.392 18.532 -3.783 0.008 +ATOM 195 CA ASP A 102 36.155 21.196 -3.088 0.002 +ATOM 196 CB ASP A 102 36.936 22.716 -3.387 0.003 +ATOM 197 CA LYS A 103 35.821 23.560 -0.128 0.007 +ATOM 198 CB LYS A 103 34.046 22.149 0.990 0.008 +ATOM 199 CA ASN A 104 39.348 24.627 -1.133 0.003 +ATOM 200 CB ASN A 104 41.000 24.901 -1.095 0.013 +ATOM 201 CA SER A 105 40.574 23.214 -4.433 0.004 +ATOM 202 CB SER A 105 41.327 22.669 -5.139 0.020 +ATOM 203 CA GLY A 106 37.921 22.092 -6.929 0.001 +ATOM 204 CA LYS A 107 38.866 18.403 -6.952 0.000 +ATOM 205 CB LYS A 107 41.336 18.650 -7.554 0.003 +ATOM 206 CA GLU A 108 36.270 15.724 -7.636 0.008 +ATOM 207 CB GLU A 108 34.105 15.213 -7.301 0.002 +ATOM 208 CA GLN A 109 36.903 11.996 -7.300 0.003 +ATOM 209 CB GLN A 109 38.881 11.432 -8.157 0.004 +ATOM 210 CA LYS A 110 34.230 9.421 -8.102 0.008 +ATOM 211 CB LYS A 110 31.906 10.316 -8.666 0.004 +ATOM 212 CA ILE A 111 33.586 5.756 -7.229 0.004 +ATOM 213 CB ILE A 111 34.141 4.696 -5.901 0.000 +ATOM 214 CA THR A 112 30.476 3.938 -8.531 0.002 +ATOM 215 CB THR A 112 29.774 4.463 -9.590 0.002 +ATOM 216 CA ILE A 113 29.372 0.517 -7.223 0.002 +ATOM 217 CB ILE A 113 30.152 0.525 -5.626 0.002 +ATOM 218 CA LYS A 114 26.799 -1.887 -8.750 0.006 +ATOM 219 CB LYS A 114 28.021 -3.560 -10.234 0.003 +ATOM 220 CA ALA A 115 23.785 -2.863 -6.650 0.001 +ATOM 221 CB ALA A 115 23.230 -2.567 -7.050 0.008 +ATOM 222 CA SER A 116 24.797 -6.520 -6.766 0.000 +ATOM 223 CB SER A 116 25.142 -6.871 -7.797 0.007 +ATOM 224 CA SER A 117 28.134 -5.723 -5.111 0.001 +ATOM 225 CB SER A 117 28.786 -5.037 -5.741 0.007 +ATOM 226 CA GLY A 118 28.345 -6.183 -1.352 0.000 +ATOM 227 CA LEU A 119 27.668 -9.200 0.897 0.004 +ATOM 228 CB LEU A 119 28.365 -8.985 2.671 0.000 +ATOM 229 CA ASN A 120 25.113 -11.868 -0.137 0.029 +ATOM 230 CB ASN A 120 25.531 -13.485 -0.053 0.001 +ATOM 231 CA GLU A 121 22.066 -12.208 2.095 0.032 +ATOM 232 CB GLU A 121 20.306 -13.049 1.094 0.027 +ATOM 233 CA ASP A 122 23.616 -15.037 4.036 0.006 +ATOM 234 CB ASP A 122 23.073 -16.574 3.466 0.004 +ATOM 235 CA GLU A 123 26.798 -13.016 4.649 0.021 +ATOM 236 CB GLU A 123 27.982 -13.286 2.762 0.001 +ATOM 237 CA ILE A 124 24.573 -10.018 5.331 0.029 +ATOM 238 CB ILE A 124 23.207 -9.587 4.261 0.003 +ATOM 239 CA GLN A 125 22.866 -12.080 8.006 0.028 +ATOM 240 CB GLN A 125 21.582 -13.875 7.726 0.011 +ATOM 241 CA LYS A 126 26.329 -13.140 9.215 0.010 +ATOM 242 CB LYS A 126 28.669 -14.169 9.094 0.000 +ATOM 243 CA MET A 127 27.228 -9.480 9.441 0.022 +ATOM 244 CB MET A 127 29.348 -9.724 9.301 0.007 +ATOM 245 CA VAL A 128 24.470 -9.038 11.988 0.004 +ATOM 246 CB VAL A 128 23.067 -8.923 11.737 0.013 +ATOM 247 CA ARG A 129 25.111 -12.429 13.529 0.003 +ATOM 248 CB ARG A 129 24.323 -14.906 11.990 0.001 +ATOM 249 CA ASP A 130 28.734 -11.557 14.335 0.008 +ATOM 250 CB ASP A 130 29.674 -12.607 13.354 0.005 +ATOM 251 CA ALA A 131 28.103 -7.863 14.982 0.030 +ATOM 252 CB ALA A 131 27.726 -7.440 14.480 0.005 +ATOM 253 CA GLU A 132 26.002 -8.628 17.986 0.028 +ATOM 254 CB GLU A 132 23.959 -9.552 17.753 0.022 +ATOM 255 CA ALA A 133 28.425 -11.343 19.062 0.010 +ATOM 256 CB ALA A 133 28.654 -11.961 18.703 0.016 +ATOM 257 CA ASN A 134 31.259 -8.806 19.324 0.033 +ATOM 258 CB ASN A 134 31.983 -9.869 18.238 0.004 +ATOM 259 CA ALA A 135 29.003 -5.930 20.406 0.039 +ATOM 260 CB ALA A 135 28.267 -6.020 20.561 0.011 +ATOM 261 CA GLU A 136 31.005 -5.412 23.551 0.035 +ATOM 262 CB GLU A 136 31.362 -7.052 24.993 0.005 +ATOM 263 CA ALA A 137 34.234 -6.086 21.716 0.003 +ATOM 264 CB ALA A 137 34.386 -6.713 21.372 0.014 +ATOM 265 CA ASP A 138 33.392 -3.261 19.288 0.002 +ATOM 266 CB ASP A 138 32.788 -4.085 17.936 0.002 +ATOM 267 CA ARG A 139 32.565 -1.125 22.295 0.002 +ATOM 268 CB ARG A 139 30.612 -0.122 24.400 0.001 +ATOM 269 CA LYS A 140 36.048 -1.676 23.668 0.006 +ATOM 270 CB LYS A 140 36.409 -3.103 25.742 0.002 +ATOM 271 CA PHE A 141 37.653 -1.558 20.236 0.049 +ATOM 272 CB PHE A 141 38.079 -0.816 18.108 0.006 +ATOM 273 CA GLU A 142 36.250 1.884 19.663 0.020 +ATOM 274 CB GLU A 142 34.094 2.395 19.971 0.029 +ATOM 275 CA GLU A 143 36.834 2.757 23.311 0.005 +ATOM 276 CB GLU A 143 36.252 2.047 25.358 0.003 +ATOM 277 CA LEU A 144 40.563 2.612 22.673 0.001 +ATOM 278 CB LEU A 144 41.887 1.272 22.253 0.001 +ATOM 279 CA VAL A 145 40.128 4.494 19.370 0.000 +ATOM 280 CB VAL A 145 40.006 4.139 17.991 0.005 +ATOM 281 CA GLN A 146 38.599 7.548 21.011 0.004 +ATOM 282 CB GLN A 146 36.884 8.576 22.015 0.004 +ATOM 283 CA THR A 147 40.972 7.345 24.000 0.010 +ATOM 284 CB THR A 147 41.715 6.437 24.726 0.014 +ATOM 285 CA ARG A 148 44.120 7.364 21.902 0.023 +ATOM 286 CB ARG A 148 44.484 5.679 19.459 0.004 +ATOM 287 CA ASN A 149 42.601 9.689 19.296 0.005 +ATOM 288 CB ASN A 149 41.969 9.050 17.854 0.003 +ATOM 289 CA GLN A 150 42.368 12.344 21.990 0.004 +ATOM 290 CB GLN A 150 40.603 11.778 23.243 0.001 +ATOM 291 CA GLY A 151 46.058 11.775 22.842 0.001 +ATOM 292 CA ASP A 152 47.078 12.266 19.225 0.002 +ATOM 293 CB ASP A 152 47.213 11.929 17.576 0.003 +ATOM 294 CA HIS A 153 45.352 15.619 19.418 0.004 +ATOM 295 CB HIS A 153 44.078 17.240 19.907 0.001 +ATOM 296 CA LEU A 154 47.136 16.205 22.708 0.002 +ATOM 297 CB LEU A 154 46.980 15.706 24.556 0.001 +ATOM 298 CA LEU A 155 50.410 15.095 21.157 0.003 +ATOM 299 CB LEU A 155 51.662 13.726 20.661 0.002 +ATOM 300 CA HIS A 156 49.792 17.222 18.080 0.002 +ATOM 301 CB HIS A 156 49.445 17.495 16.026 0.002 +ATOM 302 CA SER A 157 48.535 20.203 20.066 0.003 +ATOM 303 CB SER A 157 47.410 20.190 20.298 0.002 +ATOM 304 CA THR A 158 51.324 20.048 22.619 0.017 +ATOM 305 CB THR A 158 51.708 20.179 23.941 0.007 +ATOM 306 CA ARG A 159 54.102 19.287 20.155 0.054 +ATOM 307 CB ARG A 159 55.236 16.531 19.518 0.001 +ATOM 308 CA LYS A 160 53.760 22.613 18.367 0.037 +ATOM 309 CB LYS A 160 51.466 23.360 17.794 0.039 +ATOM 310 CA GLN A 161 52.279 24.361 21.429 0.009 +ATOM 311 CB GLN A 161 50.253 24.199 22.370 0.004 +ATOM 312 CA VAL A 162 55.583 24.195 23.338 0.021 +ATOM 313 CB VAL A 162 56.327 23.033 23.520 0.004 +ATOM 314 CA GLU A 163 57.461 25.156 20.197 0.033 +ATOM 315 CB GLU A 163 57.204 25.098 17.959 0.018 +ATOM 316 CA GLU A 164 55.380 28.290 19.889 0.011 +ATOM 317 CB GLU A 164 53.274 28.925 19.437 0.009 +ATOM 318 CA ALA A 165 56.150 29.029 23.496 0.004 +ATOM 319 CB ALA A 165 55.973 28.634 24.089 0.002 +ATOM 320 CA GLY A 166 59.890 28.921 22.762 0.005 +ATOM 321 CA ASP A 167 61.700 31.154 25.208 0.001 +ATOM 322 CB ASP A 167 63.061 31.666 24.382 0.009 +ATOM 323 CA LYS A 168 58.438 31.790 27.018 0.002 +ATOM 324 CB LYS A 168 56.592 33.051 25.817 0.001 +ATOM 325 CA LEU A 169 58.483 28.263 28.516 0.000 +ATOM 326 CB LEU A 169 57.808 26.508 27.953 0.003 +ATOM 327 CA PRO A 170 60.549 27.292 31.534 0.000 +ATOM 328 CB PRO A 170 59.555 27.879 32.193 0.001 +ATOM 329 CA ALA A 171 63.337 24.799 30.821 0.004 +ATOM 330 CB ALA A 171 64.063 24.955 30.896 0.006 +ATOM 331 CA ASP A 172 62.312 22.761 33.840 0.002 +ATOM 332 CB ASP A 172 62.942 23.226 35.385 0.001 +ATOM 333 CA ASP A 173 58.782 22.770 32.386 0.001 +ATOM 334 CB ASP A 173 57.956 24.067 33.132 0.005 +ATOM 335 CA LYS A 174 60.060 22.092 28.867 0.001 +ATOM 336 CB LYS A 174 61.162 22.507 26.604 0.003 +ATOM 337 CA THR A 175 62.058 19.058 29.980 0.002 +ATOM 338 CB THR A 175 63.249 19.056 30.703 0.001 +ATOM 339 CA ALA A 176 59.177 17.367 31.739 0.009 +ATOM 340 CB ALA A 176 58.853 17.562 32.371 0.008 +ATOM 341 CA ILE A 177 56.840 17.972 28.801 0.003 +ATOM 342 CB ILE A 177 56.250 19.451 29.583 0.002 +ATOM 343 CA GLU A 178 59.337 16.632 26.257 0.006 +ATOM 344 CB GLU A 178 60.337 18.165 24.957 0.000 +ATOM 345 CA SER A 179 59.659 13.463 28.289 0.014 +ATOM 346 CB SER A 179 60.441 13.488 29.133 0.001 +ATOM 347 CA ALA A 180 55.898 13.238 28.565 0.003 +ATOM 348 CB ALA A 180 55.474 13.666 29.006 0.009 +ATOM 349 CA LEU A 181 55.477 13.809 24.845 0.001 +ATOM 350 CB LEU A 181 55.128 15.605 24.217 0.001 +ATOM 351 CA THR A 182 57.971 11.076 24.045 0.001 +ATOM 352 CB THR A 182 59.366 11.065 24.080 0.001 +ATOM 353 CA ALA A 183 56.195 8.663 26.382 0.001 +ATOM 354 CB ALA A 183 56.152 8.743 27.118 0.001 +ATOM 355 CA LEU A 184 52.863 9.586 24.824 0.000 +ATOM 356 CB LEU A 184 51.272 10.650 24.751 0.002 +ATOM 357 CA GLU A 185 54.300 8.976 21.352 0.002 +ATOM 358 CB GLU A 185 55.533 9.699 19.626 0.003 +ATOM 359 CA THR A 186 55.409 5.559 22.557 0.002 +ATOM 360 CB THR A 186 56.560 5.148 23.224 0.002 +ATOM 361 CA ALA A 187 52.104 5.051 24.292 0.001 +ATOM 362 CB ALA A 187 51.842 5.416 24.869 0.002 +ATOM 363 CA LEU A 188 50.325 5.892 21.052 0.005 +ATOM 364 CB LEU A 188 49.599 7.666 20.853 0.002 +ATOM 365 CA LYS A 189 52.195 3.135 19.241 0.004 +ATOM 366 CB LYS A 189 54.286 4.054 18.188 0.002 +ATOM 367 CA GLY A 190 50.496 0.306 21.182 0.002 +ATOM 368 CA GLU A 191 47.168 -1.156 22.294 0.005 +ATOM 369 CB GLU A 191 46.644 -1.973 20.262 0.001 +ATOM 370 CA ASP A 192 46.876 -0.368 26.006 0.005 +ATOM 371 CB ASP A 192 47.577 -0.642 27.550 0.001 +ATOM 372 CA LYS A 193 44.312 2.375 26.627 0.003 +ATOM 373 CB LYS A 193 41.850 2.726 27.229 0.002 +ATOM 374 CA ALA A 194 45.318 2.638 30.271 0.002 +ATOM 375 CB ALA A 194 45.288 2.078 30.745 0.008 +ATOM 376 CA ALA A 195 48.882 3.306 29.228 0.002 +ATOM 377 CB ALA A 195 49.328 2.831 28.873 0.008 +ATOM 378 CA ILE A 196 47.711 5.988 26.803 0.002 +ATOM 379 CB ILE A 196 47.232 5.335 25.251 0.000 +ATOM 380 CA GLU A 197 45.429 7.384 29.454 0.001 +ATOM 381 CB GLU A 197 43.421 6.423 29.781 0.007 +ATOM 382 CA ALA A 198 48.187 6.952 32.013 0.003 +ATOM 383 CB ALA A 198 48.507 6.297 32.115 0.009 +ATOM 384 CA LYS A 199 50.647 8.915 29.955 0.001 +ATOM 385 CB LYS A 199 52.464 7.516 28.861 0.010 +ATOM 386 CA MET A 200 47.978 11.440 28.895 0.004 +ATOM 387 CB MET A 200 46.424 10.997 27.482 0.006 +ATOM 388 CA GLN A 201 47.566 12.402 32.552 0.000 +ATOM 389 CB GLN A 201 47.002 11.151 34.296 0.003 +ATOM 390 CA GLU A 202 51.339 12.556 32.861 0.001 +ATOM 391 CB GLU A 202 53.461 11.840 32.601 0.002 +ATOM 392 CA LEU A 203 51.220 15.147 30.107 0.003 +ATOM 393 CB LEU A 203 51.225 15.061 28.172 0.005 +ATOM 394 CA ALA A 204 48.366 16.805 31.903 0.003 +ATOM 395 CB ALA A 204 47.676 16.510 31.975 0.008 +ATOM 396 CA GLN A 205 50.357 16.596 35.136 0.002 +ATOM 397 CB GLN A 205 49.692 14.877 36.418 0.001 +ATOM 398 CA VAL A 206 53.089 18.789 33.698 0.014 +ATOM 399 CB VAL A 206 53.860 17.687 33.303 0.009 +ATOM 400 CA SER A 207 51.846 21.194 31.056 0.009 +ATOM 401 CB SER A 207 51.609 20.418 30.243 0.004 +ATOM 402 CA GLN A 208 50.225 23.646 33.520 0.003 +ATOM 403 CB GLN A 208 49.414 23.876 35.622 0.000 +ATOM 404 CA LYS A 209 52.629 26.463 32.702 0.000 +ATOM 405 CB LYS A 209 54.014 28.587 32.830 0.001 +ATOM 406 CA LEU A 210 52.456 25.737 28.986 0.004 +ATOM 407 CB LEU A 210 52.471 24.979 27.197 0.000 +ATOM 408 CA MET A 211 48.650 25.850 29.100 0.010 +ATOM 409 CB MET A 211 48.120 23.847 28.592 0.006 +ATOM 410 CA GLU A 212 48.901 29.235 30.823 0.009 +ATOM 411 CB GLU A 212 50.275 30.520 32.091 0.002 +ATOM 412 CA ILE A 213 51.238 30.352 28.041 0.004 +ATOM 413 CB ILE A 213 52.964 30.348 28.391 0.001 +ATOM 414 CA ALA A 214 49.176 28.502 25.431 0.003 +ATOM 415 CB ALA A 214 49.072 27.750 25.396 0.020 +ATOM 416 CA GLN A 215 45.944 30.209 26.550 0.003 +ATOM 417 CB GLN A 215 44.635 31.220 28.072 0.000 +TER +ATOM 418 CA ASN B 1 36.027 16.566 13.216 0.004 +ATOM 419 CB ASN B 1 35.911 18.096 13.919 0.001 +ATOM 420 CA ARG B 2 36.862 12.999 12.224 0.005 +ATOM 421 CB ARG B 2 35.898 10.634 13.837 0.001 +ATOM 422 CA LEU B 3 40.182 12.520 10.454 0.000 +ATOM 423 CB LEU B 3 41.238 13.778 11.560 0.002 +ATOM 424 CA LEU B 4 40.427 9.668 7.920 0.015 +ATOM 425 CB LEU B 4 38.736 9.190 8.718 0.015 +ATOM 426 CA LEU B 5 43.919 8.763 6.738 0.010 +ATOM 427 CB LEU B 5 44.744 7.473 7.934 0.011 +ATOM 428 CA THR B 6 46.298 8.477 3.778 0.004 +ATOM 429 CB THR B 6 47.267 9.377 3.330 0.005 +ATOM 430 CA GLY B 7 47.347 5.400 1.791 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.70 ENERGY -4.20277E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 151 1 15 +HELIX 3 H3 ASP 152 LYS 160 1 8 +HELIX 4 H4 ASP 173 GLY 190 1 17 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.641 0.760 -0.186 0.008 +ATOM 3 CA LEU A 2 3.777 -3.806 0.000 0.004 +ATOM 4 CB LEU A 2 3.078 -5.268 -1.088 0.000 +ATOM 5 CA LEU A 3 7.570 -3.833 0.132 0.024 +ATOM 6 CB LEU A 3 8.165 -4.604 -1.440 0.001 +ATOM 7 CA LEU A 4 10.185 -1.106 0.272 0.000 +ATOM 8 CB LEU A 4 9.899 -0.014 1.879 0.001 +ATOM 9 CA ASP A 5 13.659 -1.408 -1.280 0.001 +ATOM 10 CB ASP A 5 13.475 -0.847 -2.899 0.002 +ATOM 11 CA VAL A 6 16.117 -1.020 1.593 0.000 +ATOM 12 CB VAL A 6 15.314 -1.509 2.677 0.006 +ATOM 13 CA THR A 7 19.853 -1.090 2.276 0.002 +ATOM 14 CB THR A 7 20.481 0.018 2.846 0.008 +ATOM 15 CA PRO A 8 20.337 -4.170 4.444 0.003 +ATOM 16 CB PRO A 8 20.835 -4.744 3.309 0.002 +ATOM 17 CA LEU A 9 23.685 -3.260 5.951 0.001 +ATOM 18 CB LEU A 9 24.791 -4.840 6.159 0.007 +ATOM 19 CA SER A 10 25.434 -0.010 6.914 0.004 +ATOM 20 CB SER A 10 25.440 0.095 8.040 0.006 +ATOM 21 CA LEU A 11 27.396 1.815 4.245 0.001 +ATOM 22 CB LEU A 11 26.430 1.435 2.612 0.001 +ATOM 23 CA GLY A 12 30.778 3.138 5.360 0.001 +ATOM 24 CA ILE A 13 34.162 4.894 5.587 0.013 +ATOM 25 CB ILE A 13 33.516 6.233 6.567 0.004 +ATOM 26 CA GLU A 14 37.451 4.345 7.395 0.014 +ATOM 27 CB GLU A 14 39.167 2.870 7.509 0.008 +ATOM 28 CA THR A 15 38.987 5.730 10.592 0.002 +ATOM 29 CB THR A 15 38.754 5.885 11.933 0.023 +ATOM 30 CA MET A 16 42.390 6.895 11.820 0.004 +ATOM 31 CB MET A 16 42.888 8.784 12.755 0.001 +ATOM 32 CA GLY A 17 43.030 3.715 13.820 0.002 +ATOM 33 CA GLY A 18 40.504 1.333 12.224 0.007 +ATOM 34 CA VAL A 19 36.856 2.326 12.743 0.008 +ATOM 35 CB VAL A 19 36.298 3.042 13.817 0.007 +ATOM 36 CA MET A 20 34.234 2.458 9.970 0.002 +ATOM 37 CB MET A 20 32.358 1.563 9.317 0.003 +ATOM 38 CA THR A 21 31.991 5.444 10.748 0.004 +ATOM 39 CB THR A 21 31.056 6.126 11.498 0.029 +ATOM 40 CA THR A 22 28.774 4.927 8.765 0.003 +ATOM 41 CB THR A 22 27.669 4.367 9.417 0.001 +ATOM 42 CA LEU A 23 27.220 7.407 6.339 0.000 +ATOM 43 CB LEU A 23 28.738 8.393 5.619 0.003 +ATOM 44 CA ILE A 24 24.373 5.043 5.484 0.001 +ATOM 45 CB ILE A 24 23.843 5.397 3.831 0.002 +ATOM 46 CA ALA A 25 22.467 3.257 8.259 0.001 +ATOM 47 CB ALA A 25 22.148 3.703 8.781 0.005 +ATOM 48 CA LYS A 26 20.777 -0.116 8.648 0.002 +ATOM 49 CB LYS A 26 20.742 -2.249 10.033 0.000 +ATOM 50 CA ASN A 27 17.464 -0.755 6.938 0.002 +ATOM 51 CB ASN A 27 17.181 -2.020 7.960 0.003 +ATOM 52 CA THR A 28 17.490 2.681 5.266 0.004 +ATOM 53 CB THR A 28 18.443 3.624 5.506 0.001 +ATOM 54 CA THR A 29 15.224 3.313 2.305 0.004 +ATOM 55 CB THR A 29 13.860 3.529 2.585 0.000 +ATOM 56 CA ILE A 30 16.780 3.764 -1.155 0.002 +ATOM 57 CB ILE A 30 17.777 2.410 -1.765 0.004 +ATOM 58 CA PRO A 31 16.730 7.145 -2.908 0.004 +ATOM 59 CB PRO A 31 15.752 6.878 -3.800 0.001 +ATOM 60 CA THR A 32 19.278 8.333 -0.328 0.002 +ATOM 61 CB THR A 32 19.394 7.551 0.811 0.002 +ATOM 62 CA LYS A 33 21.842 11.157 -0.303 0.001 +ATOM 63 CB LYS A 33 22.748 12.873 -1.922 0.001 +ATOM 64 CA HIS A 34 23.881 11.334 2.923 0.007 +ATOM 65 CB HIS A 34 22.447 10.193 3.977 0.009 +ATOM 66 CA SER A 35 26.863 13.528 3.866 0.007 +ATOM 67 CB SER A 35 26.689 14.251 3.014 0.002 +ATOM 68 CA GLN A 36 29.791 13.936 6.245 0.011 +ATOM 69 CB GLN A 36 30.072 12.868 8.219 0.004 +ATOM 70 CA VAL A 37 32.658 16.349 6.958 0.008 +ATOM 71 CB VAL A 37 32.953 17.732 6.904 0.006 +ATOM 72 CA PHE A 38 35.905 14.520 7.792 0.003 +ATOM 73 CB PHE A 38 34.790 12.718 6.863 0.002 +ATOM 74 CA SER A 39 39.467 15.843 7.629 0.000 +ATOM 75 CB SER A 39 39.827 16.923 7.710 0.002 +ATOM 76 CA THR A 40 43.072 14.810 6.862 0.006 +ATOM 77 CB THR A 40 44.011 15.753 6.324 0.009 +ATOM 78 CA ALA A 41 45.005 13.538 9.888 0.040 +ATOM 79 CB ALA A 41 44.952 12.782 9.864 0.020 +ATOM 80 CA GLU A 42 48.456 15.062 9.397 0.040 +ATOM 81 CB GLU A 42 49.801 13.588 8.513 0.006 +ATOM 82 CA ASP A 43 50.558 18.151 8.765 0.001 +ATOM 83 CB ASP A 43 50.613 18.734 10.365 0.003 +ATOM 84 CA ASN A 44 50.782 18.352 4.962 0.010 +ATOM 85 CB ASN A 44 52.089 19.054 4.238 0.002 +ATOM 86 CA GLN A 45 48.622 15.296 4.288 0.002 +ATOM 87 CB GLN A 45 47.464 13.523 4.993 0.006 +ATOM 88 CA SER A 46 49.073 15.679 0.529 0.003 +ATOM 89 CB SER A 46 49.623 15.684 -0.486 0.009 +ATOM 90 CA ALA A 47 46.275 13.435 -0.681 0.003 +ATOM 91 CB ALA A 47 46.435 13.616 -1.389 0.007 +ATOM 92 CA VAL A 48 45.393 9.747 -0.778 0.007 +ATOM 93 CB VAL A 48 44.742 10.285 0.370 0.008 +ATOM 94 CA SER A 49 42.672 7.575 0.761 0.002 +ATOM 95 CB SER A 49 43.208 6.674 1.272 0.007 +ATOM 96 CA ILE A 50 39.142 6.203 0.824 0.007 +ATOM 97 CB ILE A 50 38.021 7.481 0.340 0.003 +ATOM 98 CA HIS A 51 38.062 2.619 1.527 0.007 +ATOM 99 CB HIS A 51 38.612 0.866 2.672 0.006 +ATOM 100 CA VAL A 52 34.360 1.819 1.353 0.005 +ATOM 101 CB VAL A 52 33.371 2.402 0.562 0.008 +ATOM 102 CA LEU A 53 32.777 -0.681 3.722 0.003 +ATOM 103 CB LEU A 53 34.248 -1.262 4.847 0.002 +ATOM 104 CA GLN A 54 29.372 -2.391 3.820 0.010 +ATOM 105 CB GLN A 54 27.956 -3.865 2.891 0.000 +ATOM 106 CA GLY A 55 28.567 -2.886 7.494 0.005 +ATOM 107 CA GLU A 56 27.891 -3.612 11.133 0.002 +ATOM 108 CB GLU A 56 25.677 -3.293 11.035 0.002 +ATOM 109 CA ARG A 57 31.375 -3.863 12.570 0.000 +ATOM 110 CB ARG A 57 32.273 -6.502 13.759 0.002 +ATOM 111 CA LYS A 58 33.153 -0.937 14.185 0.001 +ATOM 112 CB LYS A 58 31.285 -0.831 15.904 0.004 +ATOM 113 CA ARG A 59 36.534 -2.517 13.328 0.002 +ATOM 114 CB ARG A 59 38.673 -4.121 14.813 0.003 +ATOM 115 CA ALA A 60 36.713 -1.603 9.649 0.003 +ATOM 116 CB ALA A 60 37.154 -1.036 9.418 0.007 +ATOM 117 CA ALA A 61 38.663 -4.744 8.851 0.000 +ATOM 118 CB ALA A 61 39.316 -4.663 9.218 0.009 +ATOM 119 CA ASP A 62 35.710 -6.795 10.078 0.001 +ATOM 120 CB ASP A 62 36.134 -6.942 11.734 0.000 +ATOM 121 CA ASN A 63 33.412 -5.126 7.520 0.001 +ATOM 122 CB ASN A 63 32.757 -3.834 8.393 0.004 +ATOM 123 CA LYS A 64 33.295 -5.973 3.820 0.003 +ATOM 124 CB LYS A 64 32.423 -7.012 1.680 0.004 +ATOM 125 CA SER A 65 35.439 -3.588 1.741 0.004 +ATOM 126 CB SER A 65 36.549 -3.619 1.426 0.002 +ATOM 127 CA LEU A 66 33.471 -2.583 -1.321 0.001 +ATOM 128 CB LEU A 66 31.647 -2.560 -0.695 0.001 +ATOM 129 CA GLY A 67 36.330 -0.641 -2.920 0.000 +ATOM 130 CA GLN A 68 39.101 1.943 -2.710 0.000 +ATOM 131 CB GLN A 68 40.905 1.978 -1.357 0.007 +ATOM 132 CA PHE A 69 39.404 5.654 -3.434 0.000 +ATOM 133 CB PHE A 69 37.783 7.112 -4.143 0.003 +ATOM 134 CA ASN A 70 41.942 8.452 -3.811 0.001 +ATOM 135 CB ASN A 70 43.356 7.615 -3.460 0.001 +ATOM 136 CA LEU A 71 41.422 12.207 -4.270 0.008 +ATOM 137 CB LEU A 71 40.542 13.792 -3.626 0.001 +ATOM 138 CA ASP A 72 44.745 14.044 -4.410 0.001 +ATOM 139 CB ASP A 72 45.569 13.572 -5.848 0.009 +ATOM 140 CA GLY A 73 46.088 17.584 -4.495 0.002 +ATOM 141 CA ILE A 74 45.452 19.148 -1.080 0.002 +ATOM 142 CB ILE A 74 46.267 18.614 0.403 0.010 +ATOM 143 CA ASN A 75 47.028 22.540 -0.496 0.009 +ATOM 144 CB ASN A 75 46.309 23.174 -1.843 0.004 +ATOM 145 CA PRO A 76 49.335 22.326 2.510 0.006 +ATOM 146 CB PRO A 76 50.124 22.925 1.607 0.002 +ATOM 147 CA ALA A 77 47.362 22.797 5.702 0.001 +ATOM 148 CB ALA A 77 46.648 22.764 5.555 0.012 +ATOM 149 CA PRO A 78 47.597 21.905 9.400 0.001 +ATOM 150 CB PRO A 78 47.347 23.196 9.494 0.003 +ATOM 151 CA ARG A 79 45.876 18.798 10.728 0.001 +ATOM 152 CB ARG A 79 45.873 16.796 13.034 0.001 +ATOM 153 CA GLY A 80 42.110 18.766 10.876 0.006 +ATOM 154 CA MET A 81 41.505 21.810 8.683 0.005 +ATOM 155 CB MET A 81 42.557 23.596 9.366 0.005 +ATOM 156 CA PRO A 82 40.856 20.524 5.172 0.001 +ATOM 157 CB PRO A 82 42.178 20.362 5.142 0.002 +ATOM 158 CA GLN A 83 37.124 19.729 5.103 0.007 +ATOM 159 CB GLN A 83 36.385 21.819 4.830 0.000 +ATOM 160 CA ILE A 84 36.620 17.643 1.935 0.006 +ATOM 161 CB ILE A 84 37.928 16.501 1.610 0.004 +ATOM 162 CA GLU A 85 32.934 16.862 1.351 0.001 +ATOM 163 CB GLU A 85 30.920 17.732 0.829 0.003 +ATOM 164 CA VAL A 86 31.253 13.446 1.116 0.007 +ATOM 165 CB VAL A 86 31.849 12.252 0.671 0.006 +ATOM 166 CA THR A 87 28.048 12.024 -0.326 0.007 +ATOM 167 CB THR A 87 27.365 12.946 -1.100 0.013 +ATOM 168 CA PHE A 88 27.082 8.361 -0.152 0.010 +ATOM 169 CB PHE A 88 28.598 6.959 0.879 0.002 +ATOM 170 CA ASP A 89 24.347 8.470 -2.784 0.002 +ATOM 171 CB ASP A 89 23.753 9.471 -4.012 0.000 +ATOM 172 CA ILE A 90 22.210 5.459 -3.612 0.007 +ATOM 173 CB ILE A 90 22.297 4.144 -2.422 0.002 +ATOM 174 CA ASP A 91 19.942 5.889 -6.636 0.007 +ATOM 175 CB ASP A 91 20.739 5.381 -8.079 0.002 +ATOM 176 CA ALA A 92 16.650 4.195 -7.558 0.003 +ATOM 177 CB ALA A 92 16.135 4.495 -7.991 0.003 +ATOM 178 CA ASP A 93 18.456 1.454 -9.502 0.008 +ATOM 179 CB ASP A 93 18.568 2.063 -11.124 0.001 +ATOM 180 CA GLY A 94 20.416 0.401 -6.420 0.005 +ATOM 181 CA ILE A 95 23.549 2.322 -7.491 0.000 +ATOM 182 CB ILE A 95 23.845 2.093 -9.218 0.005 +ATOM 183 CA LEU A 96 26.058 3.421 -4.862 0.004 +ATOM 184 CB LEU A 96 27.016 3.352 -3.168 0.001 +ATOM 185 CA HIS A 97 27.875 6.597 -5.916 0.003 +ATOM 186 CB HIS A 97 26.731 6.882 -7.700 0.000 +ATOM 187 CA VAL A 98 30.765 7.999 -3.809 0.001 +ATOM 188 CB VAL A 98 31.555 7.395 -2.837 0.004 +ATOM 189 CA SER A 99 32.268 11.463 -4.213 0.001 +ATOM 190 CB SER A 99 31.664 12.183 -4.850 0.009 +ATOM 191 CA ALA A 100 35.088 13.787 -3.172 0.003 +ATOM 192 CB ALA A 100 35.659 13.951 -3.644 0.006 +ATOM 193 CA LYS A 101 35.383 17.518 -2.516 0.009 +ATOM 194 CB LYS A 101 33.386 18.563 -3.674 0.009 +ATOM 195 CA ASP A 102 36.153 21.226 -2.969 0.002 +ATOM 196 CB ASP A 102 36.934 22.738 -3.259 0.005 +ATOM 197 CA LYS A 103 35.827 23.556 0.000 0.005 +ATOM 198 CB LYS A 103 34.056 22.149 1.111 0.008 +ATOM 199 CA ASN A 104 39.342 24.640 -0.998 0.003 +ATOM 200 CB ASN A 104 41.012 24.920 -0.954 0.012 +ATOM 201 CA SER A 105 40.578 23.238 -4.304 0.005 +ATOM 202 CB SER A 105 41.318 22.708 -5.018 0.019 +ATOM 203 CA GLY A 106 37.934 22.141 -6.801 0.002 +ATOM 204 CA LYS A 107 38.865 18.449 -6.849 0.001 +ATOM 205 CB LYS A 107 41.340 18.694 -7.450 0.003 +ATOM 206 CA GLU A 108 36.280 15.773 -7.545 0.007 +ATOM 207 CB GLU A 108 34.111 15.260 -7.214 0.001 +ATOM 208 CA GLN A 109 36.913 12.045 -7.238 0.002 +ATOM 209 CB GLN A 109 38.879 11.481 -8.088 0.003 +ATOM 210 CA LYS A 110 34.235 9.466 -8.040 0.007 +ATOM 211 CB LYS A 110 31.906 10.367 -8.599 0.004 +ATOM 212 CA ILE A 111 33.584 5.802 -7.182 0.006 +ATOM 213 CB ILE A 111 34.143 4.735 -5.869 0.000 +ATOM 214 CA THR A 112 30.477 3.989 -8.501 0.002 +ATOM 215 CB THR A 112 29.779 4.518 -9.560 0.002 +ATOM 216 CA ILE A 113 29.372 0.559 -7.220 0.003 +ATOM 217 CB ILE A 113 30.154 0.561 -5.621 0.002 +ATOM 218 CA LYS A 114 26.804 -1.817 -8.747 0.006 +ATOM 219 CB LYS A 114 28.022 -3.492 -10.248 0.003 +ATOM 220 CA ALA A 115 23.792 -2.823 -6.659 0.001 +ATOM 221 CB ALA A 115 23.232 -2.526 -7.065 0.007 +ATOM 222 CA SER A 116 24.799 -6.474 -6.799 0.001 +ATOM 223 CB SER A 116 25.138 -6.822 -7.832 0.006 +ATOM 224 CA SER A 117 28.135 -5.692 -5.134 0.002 +ATOM 225 CB SER A 117 28.780 -4.999 -5.764 0.007 +ATOM 226 CA GLY A 118 28.344 -6.169 -1.379 0.001 +ATOM 227 CA LEU A 119 27.669 -9.199 0.852 0.004 +ATOM 228 CB LEU A 119 28.366 -8.990 2.629 0.000 +ATOM 229 CA ASN A 120 25.111 -11.848 -0.185 0.016 +ATOM 230 CB ASN A 120 25.537 -13.477 -0.118 0.002 +ATOM 231 CA GLU A 121 22.044 -12.229 2.020 0.018 +ATOM 232 CB GLU A 121 20.320 -13.041 1.038 0.019 +ATOM 233 CA ASP A 122 23.620 -15.046 3.959 0.004 +ATOM 234 CB ASP A 122 23.078 -16.588 3.378 0.004 +ATOM 235 CA GLU A 123 26.796 -13.028 4.597 0.021 +ATOM 236 CB GLU A 123 27.986 -13.295 2.696 0.001 +ATOM 237 CA ILE A 124 24.566 -10.040 5.297 0.022 +ATOM 238 CB ILE A 124 23.210 -9.603 4.220 0.002 +ATOM 239 CA GLN A 125 22.859 -12.138 7.924 0.024 +ATOM 240 CB GLN A 125 21.586 -13.902 7.649 0.009 +ATOM 241 CA LYS A 126 26.319 -13.178 9.159 0.005 +ATOM 242 CB LYS A 126 28.670 -14.208 9.024 0.000 +ATOM 243 CA MET A 127 27.251 -9.520 9.400 0.017 +ATOM 244 CB MET A 127 29.346 -9.760 9.254 0.005 +ATOM 245 CA VAL A 128 24.478 -9.096 11.933 0.002 +ATOM 246 CB VAL A 128 23.073 -8.985 11.687 0.009 +ATOM 247 CA ARG A 129 25.117 -12.491 13.477 0.003 +ATOM 248 CB ARG A 129 24.327 -14.961 11.916 0.001 +ATOM 249 CA ASP A 130 28.728 -11.622 14.277 0.004 +ATOM 250 CB ASP A 130 29.671 -12.674 13.289 0.005 +ATOM 251 CA ALA A 131 28.102 -7.934 14.955 0.027 +ATOM 252 CB ALA A 131 27.735 -7.510 14.450 0.007 +ATOM 253 CA GLU A 132 25.977 -8.734 17.935 0.020 +ATOM 254 CB GLU A 132 23.974 -9.635 17.708 0.017 +ATOM 255 CA ALA A 133 28.430 -11.430 19.001 0.010 +ATOM 256 CB ALA A 133 28.656 -12.040 18.643 0.021 +ATOM 257 CA ASN A 134 31.259 -8.888 19.290 0.020 +ATOM 258 CB ASN A 134 31.990 -9.962 18.191 0.003 +ATOM 259 CA ALA A 135 29.011 -6.023 20.396 0.030 +ATOM 260 CB ALA A 135 28.281 -6.122 20.536 0.013 +ATOM 261 CA GLU A 136 31.004 -5.560 23.542 0.021 +ATOM 262 CB GLU A 136 31.361 -7.173 24.958 0.003 +ATOM 263 CA ALA A 137 34.244 -6.195 21.689 0.003 +ATOM 264 CB ALA A 137 34.385 -6.815 21.350 0.008 +ATOM 265 CA ASP A 138 33.396 -3.362 19.278 0.001 +ATOM 266 CB ASP A 138 32.794 -4.171 17.920 0.002 +ATOM 267 CA ARG A 139 32.567 -1.234 22.286 0.001 +ATOM 268 CB ARG A 139 30.611 -0.245 24.406 0.001 +ATOM 269 CA LYS A 140 36.050 -1.797 23.666 0.005 +ATOM 270 CB LYS A 140 36.412 -3.234 25.727 0.001 +ATOM 271 CA PHE A 141 37.644 -1.651 20.240 0.042 +ATOM 272 CB PHE A 141 38.075 -0.905 18.113 0.005 +ATOM 273 CA GLU A 142 36.220 1.779 19.676 0.018 +ATOM 274 CB GLU A 142 34.110 2.292 19.983 0.023 +ATOM 275 CA GLU A 143 36.841 2.647 23.327 0.005 +ATOM 276 CB GLU A 143 36.252 1.914 25.374 0.003 +ATOM 277 CA LEU A 144 40.570 2.498 22.688 0.001 +ATOM 278 CB LEU A 144 41.892 1.163 22.264 0.001 +ATOM 279 CA VAL A 145 40.130 4.398 19.400 0.000 +ATOM 280 CB VAL A 145 40.014 4.053 18.023 0.006 +ATOM 281 CA GLN A 146 38.599 7.444 21.058 0.004 +ATOM 282 CB GLN A 146 36.885 8.469 22.072 0.004 +ATOM 283 CA THR A 147 40.975 7.232 24.036 0.011 +ATOM 284 CB THR A 147 41.728 6.315 24.763 0.013 +ATOM 285 CA ARG A 148 44.122 7.244 21.936 0.018 +ATOM 286 CB ARG A 148 44.484 5.583 19.500 0.003 +ATOM 287 CA ASN A 149 42.603 9.587 19.340 0.004 +ATOM 288 CB ASN A 149 41.970 8.957 17.906 0.002 +ATOM 289 CA GLN A 150 42.373 12.240 22.062 0.003 +ATOM 290 CB GLN A 150 40.605 11.658 23.313 0.001 +ATOM 291 CA GLY A 151 46.064 11.664 22.908 0.000 +ATOM 292 CA ASP A 152 47.082 12.165 19.301 0.001 +ATOM 293 CB ASP A 152 47.218 11.843 17.640 0.004 +ATOM 294 CA HIS A 153 45.346 15.531 19.507 0.004 +ATOM 295 CB HIS A 153 44.080 17.145 20.006 0.001 +ATOM 296 CA LEU A 154 47.143 16.096 22.802 0.001 +ATOM 297 CB LEU A 154 46.985 15.583 24.647 0.001 +ATOM 298 CA LEU A 155 50.412 14.988 21.247 0.004 +ATOM 299 CB LEU A 155 51.661 13.625 20.742 0.002 +ATOM 300 CA HIS A 156 49.786 17.137 18.182 0.003 +ATOM 301 CB HIS A 156 49.444 17.414 16.125 0.002 +ATOM 302 CA SER A 157 48.539 20.104 20.181 0.003 +ATOM 303 CB SER A 157 47.412 20.085 20.415 0.002 +ATOM 304 CA THR A 158 51.318 19.938 22.739 0.013 +ATOM 305 CB THR A 158 51.706 20.052 24.052 0.006 +ATOM 306 CA ARG A 159 54.112 19.208 20.262 0.038 +ATOM 307 CB ARG A 159 55.241 16.434 19.612 0.001 +ATOM 308 CA LYS A 160 53.722 22.522 18.478 0.022 +ATOM 309 CB LYS A 160 51.485 23.266 17.929 0.028 +ATOM 310 CA GLN A 161 52.288 24.251 21.575 0.008 +ATOM 311 CB GLN A 161 50.261 24.088 22.509 0.004 +ATOM 312 CA VAL A 162 55.594 24.090 23.466 0.022 +ATOM 313 CB VAL A 162 56.334 22.916 23.648 0.003 +ATOM 314 CA GLU A 163 57.450 25.053 20.319 0.034 +ATOM 315 CB GLU A 163 57.206 25.009 18.113 0.016 +ATOM 316 CA GLU A 164 55.366 28.183 20.048 0.008 +ATOM 317 CB GLU A 164 53.279 28.821 19.603 0.006 +ATOM 318 CA ALA A 165 56.153 28.908 23.661 0.005 +ATOM 319 CB ALA A 165 55.976 28.510 24.246 0.001 +ATOM 320 CA GLY A 166 59.900 28.799 22.923 0.003 +ATOM 321 CA ASP A 167 61.706 31.029 25.379 0.002 +ATOM 322 CB ASP A 167 63.060 31.541 24.549 0.009 +ATOM 323 CA LYS A 168 58.439 31.647 27.202 0.001 +ATOM 324 CB LYS A 168 56.592 32.918 25.999 0.001 +ATOM 325 CA LEU A 169 58.487 28.117 28.671 0.001 +ATOM 326 CB LEU A 169 57.807 26.371 28.101 0.004 +ATOM 327 CA PRO A 170 60.551 27.134 31.685 0.000 +ATOM 328 CB PRO A 170 59.558 27.712 32.346 0.001 +ATOM 329 CA ALA A 171 63.338 24.637 30.960 0.004 +ATOM 330 CB ALA A 171 64.059 24.801 31.034 0.006 +ATOM 331 CA ASP A 172 62.312 22.580 33.963 0.002 +ATOM 332 CB ASP A 172 62.944 23.041 35.514 0.001 +ATOM 333 CA ASP A 173 58.787 22.602 32.514 0.001 +ATOM 334 CB ASP A 173 57.955 23.898 33.273 0.005 +ATOM 335 CA LYS A 174 60.059 21.951 28.996 0.001 +ATOM 336 CB LYS A 174 61.165 22.377 26.728 0.002 +ATOM 337 CA THR A 175 62.059 18.899 30.087 0.001 +ATOM 338 CB THR A 175 63.249 18.899 30.814 0.001 +ATOM 339 CA ALA A 176 59.186 17.205 31.839 0.005 +ATOM 340 CB ALA A 176 58.854 17.390 32.466 0.006 +ATOM 341 CA ILE A 177 56.848 17.833 28.907 0.003 +ATOM 342 CB ILE A 177 56.255 19.300 29.688 0.002 +ATOM 343 CA GLU A 178 59.336 16.498 26.356 0.006 +ATOM 344 CB GLU A 178 60.338 18.040 25.060 0.001 +ATOM 345 CA SER A 179 59.659 13.306 28.368 0.015 +ATOM 346 CB SER A 179 60.443 13.339 29.214 0.001 +ATOM 347 CA ALA A 180 55.889 13.085 28.641 0.004 +ATOM 348 CB ALA A 180 55.471 13.512 29.080 0.008 +ATOM 349 CA LEU A 181 55.483 13.682 24.921 0.001 +ATOM 350 CB LEU A 181 55.133 15.483 24.308 0.001 +ATOM 351 CA THR A 182 57.969 10.954 24.108 0.001 +ATOM 352 CB THR A 182 59.367 10.944 24.142 0.001 +ATOM 353 CA ALA A 183 56.202 8.525 26.438 0.002 +ATOM 354 CB ALA A 183 56.153 8.604 27.172 0.000 +ATOM 355 CA LEU A 184 52.865 9.460 24.873 0.000 +ATOM 356 CB LEU A 184 51.278 10.526 24.812 0.002 +ATOM 357 CA GLU A 185 54.302 8.870 21.410 0.003 +ATOM 358 CB GLU A 185 55.538 9.602 19.680 0.002 +ATOM 359 CA THR A 186 55.417 5.451 22.594 0.002 +ATOM 360 CB THR A 186 56.561 5.035 23.258 0.001 +ATOM 361 CA ALA A 187 52.104 4.927 24.318 0.000 +ATOM 362 CB ALA A 187 51.843 5.294 24.906 0.003 +ATOM 363 CA LEU A 188 50.330 5.792 21.094 0.005 +ATOM 364 CB LEU A 188 49.601 7.566 20.903 0.003 +ATOM 365 CA LYS A 189 52.202 3.036 19.271 0.003 +ATOM 366 CB LYS A 189 54.287 3.963 18.219 0.002 +ATOM 367 CA GLY A 190 50.501 0.200 21.190 0.001 +ATOM 368 CA GLU A 191 47.167 -1.272 22.287 0.003 +ATOM 369 CB GLU A 191 46.643 -2.073 20.257 0.001 +ATOM 370 CA ASP A 192 46.883 -0.506 26.010 0.004 +ATOM 371 CB ASP A 192 47.578 -0.785 27.552 0.001 +ATOM 372 CA LYS A 193 44.322 2.244 26.646 0.001 +ATOM 373 CB LYS A 193 41.853 2.591 27.252 0.002 +ATOM 374 CA ALA A 194 45.320 2.484 30.291 0.002 +ATOM 375 CB ALA A 194 45.297 1.917 30.766 0.008 +ATOM 376 CA ALA A 195 48.889 3.161 29.256 0.002 +ATOM 377 CB ALA A 195 49.334 2.689 28.900 0.008 +ATOM 378 CA ILE A 196 47.710 5.853 26.843 0.002 +ATOM 379 CB ILE A 196 47.234 5.208 25.285 0.000 +ATOM 380 CA GLU A 197 45.434 7.242 29.499 0.000 +ATOM 381 CB GLU A 197 43.417 6.269 29.817 0.006 +ATOM 382 CA ALA A 198 48.189 6.782 32.057 0.004 +ATOM 383 CB ALA A 198 48.501 6.130 32.150 0.007 +ATOM 384 CA LYS A 199 50.642 8.765 29.998 0.001 +ATOM 385 CB LYS A 199 52.460 7.377 28.903 0.010 +ATOM 386 CA MET A 200 47.984 11.285 28.970 0.003 +ATOM 387 CB MET A 200 46.430 10.851 27.544 0.005 +ATOM 388 CA GLN A 201 47.563 12.234 32.623 0.000 +ATOM 389 CB GLN A 201 46.999 10.971 34.361 0.004 +ATOM 390 CA GLU A 202 51.347 12.387 32.931 0.001 +ATOM 391 CB GLU A 202 53.467 11.673 32.672 0.002 +ATOM 392 CA LEU A 203 51.221 14.989 30.195 0.003 +ATOM 393 CB LEU A 203 51.231 14.923 28.260 0.004 +ATOM 394 CA ALA A 204 48.365 16.642 32.008 0.003 +ATOM 395 CB ALA A 204 47.671 16.342 32.070 0.006 +ATOM 396 CA GLN A 205 50.365 16.415 35.231 0.002 +ATOM 397 CB GLN A 205 49.696 14.689 36.505 0.001 +ATOM 398 CA VAL A 206 53.091 18.619 33.796 0.017 +ATOM 399 CB VAL A 206 53.860 17.520 33.396 0.008 +ATOM 400 CA SER A 207 51.849 21.052 31.169 0.010 +ATOM 401 CB SER A 207 51.612 20.269 30.358 0.005 +ATOM 402 CA GLN A 208 50.226 23.468 33.644 0.003 +ATOM 403 CB GLN A 208 49.417 23.693 35.755 0.000 +ATOM 404 CA LYS A 209 52.634 26.296 32.849 0.000 +ATOM 405 CB LYS A 209 54.015 28.417 32.990 0.001 +ATOM 406 CA LEU A 210 52.455 25.591 29.130 0.003 +ATOM 407 CB LEU A 210 52.475 24.841 27.337 0.000 +ATOM 408 CA MET A 211 48.657 25.689 29.238 0.007 +ATOM 409 CB MET A 211 48.129 23.698 28.726 0.006 +ATOM 410 CA GLU A 212 48.895 29.072 30.984 0.009 +ATOM 411 CB GLU A 212 50.280 30.352 32.262 0.002 +ATOM 412 CA ILE A 213 51.229 30.215 28.212 0.007 +ATOM 413 CB ILE A 213 52.963 30.203 28.560 0.001 +ATOM 414 CA ALA A 214 49.180 28.361 25.597 0.003 +ATOM 415 CB ALA A 214 49.073 27.608 25.556 0.018 +ATOM 416 CA GLN A 215 45.947 30.076 26.714 0.003 +ATOM 417 CB GLN A 215 44.638 31.077 28.247 0.000 +TER +ATOM 418 CA ASN B 1 36.033 16.506 13.317 0.003 +ATOM 419 CB ASN B 1 35.911 18.030 14.019 0.002 +ATOM 420 CA ARG B 2 36.871 12.944 12.297 0.005 +ATOM 421 CB ARG B 2 35.900 10.567 13.898 0.001 +ATOM 422 CA LEU B 3 40.192 12.467 10.529 0.000 +ATOM 423 CB LEU B 3 41.238 13.721 11.638 0.002 +ATOM 424 CA LEU B 4 40.425 9.639 7.976 0.012 +ATOM 425 CB LEU B 4 38.742 9.157 8.762 0.015 +ATOM 426 CA LEU B 5 43.906 8.739 6.799 0.006 +ATOM 427 CB LEU B 5 44.739 7.438 7.986 0.009 +ATOM 428 CA THR B 6 46.303 8.470 3.831 0.003 +ATOM 429 CB THR B 6 47.273 9.373 3.387 0.005 +ATOM 430 CA GLY B 7 47.354 5.398 1.818 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.80 ENERGY -4.01847E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 151 1 15 +HELIX 3 H3 ASP 152 LYS 160 1 8 +HELIX 4 H4 ASP 173 GLY 190 1 17 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 LEU 9 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLU 56 -1 N GLU 56 O LEU 9 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.635 0.769 -0.175 0.009 +ATOM 3 CA LEU A 2 3.784 -3.795 0.000 0.002 +ATOM 4 CB LEU A 2 3.082 -5.251 -1.108 0.000 +ATOM 5 CA LEU A 3 7.570 -3.822 0.094 0.014 +ATOM 6 CB LEU A 3 8.168 -4.586 -1.457 0.000 +ATOM 7 CA LEU A 4 10.185 -1.099 0.270 0.000 +ATOM 8 CB LEU A 4 9.901 -0.015 1.885 0.000 +ATOM 9 CA ASP A 5 13.667 -1.391 -1.280 0.000 +ATOM 10 CB ASP A 5 13.478 -0.825 -2.898 0.002 +ATOM 11 CA VAL A 6 16.121 -1.017 1.592 0.000 +ATOM 12 CB VAL A 6 15.323 -1.510 2.670 0.007 +ATOM 13 CA THR A 7 19.857 -1.092 2.276 0.002 +ATOM 14 CB THR A 7 20.481 0.018 2.859 0.008 +ATOM 15 CA PRO A 8 20.332 -4.181 4.428 0.003 +ATOM 16 CB PRO A 8 20.836 -4.752 3.287 0.002 +ATOM 17 CA LEU A 9 23.689 -3.276 5.937 0.000 +ATOM 18 CB LEU A 9 24.795 -4.854 6.138 0.008 +ATOM 19 CA SER A 10 25.435 -0.041 6.927 0.004 +ATOM 20 CB SER A 10 25.451 0.057 8.046 0.006 +ATOM 21 CA LEU A 11 27.410 1.797 4.257 0.001 +ATOM 22 CB LEU A 11 26.435 1.434 2.627 0.001 +ATOM 23 CA GLY A 12 30.772 3.119 5.385 0.001 +ATOM 24 CA ILE A 13 34.172 4.876 5.614 0.010 +ATOM 25 CB ILE A 13 33.525 6.206 6.604 0.003 +ATOM 26 CA GLU A 14 37.457 4.331 7.437 0.010 +ATOM 27 CB GLU A 14 39.177 2.840 7.537 0.007 +ATOM 28 CA THR A 15 38.979 5.682 10.629 0.001 +ATOM 29 CB THR A 15 38.763 5.832 11.958 0.017 +ATOM 30 CA MET A 16 42.398 6.846 11.861 0.004 +ATOM 31 CB MET A 16 42.895 8.728 12.809 0.001 +ATOM 32 CA GLY A 17 43.024 3.644 13.838 0.002 +ATOM 33 CA GLY A 18 40.513 1.277 12.248 0.008 +ATOM 34 CA VAL A 19 36.860 2.270 12.767 0.006 +ATOM 35 CB VAL A 19 36.297 2.977 13.847 0.009 +ATOM 36 CA MET A 20 34.244 2.425 9.992 0.001 +ATOM 37 CB MET A 20 32.360 1.528 9.333 0.002 +ATOM 38 CA THR A 21 31.993 5.390 10.784 0.002 +ATOM 39 CB THR A 21 31.075 6.072 11.540 0.023 +ATOM 40 CA THR A 22 28.774 4.888 8.796 0.001 +ATOM 41 CB THR A 22 27.674 4.329 9.446 0.001 +ATOM 42 CA LEU A 23 27.221 7.381 6.382 0.000 +ATOM 43 CB LEU A 23 28.738 8.370 5.670 0.003 +ATOM 44 CA ILE A 24 24.382 5.025 5.518 0.001 +ATOM 45 CB ILE A 24 23.849 5.389 3.868 0.001 +ATOM 46 CA ALA A 25 22.470 3.221 8.286 0.001 +ATOM 47 CB ALA A 25 22.152 3.660 8.811 0.004 +ATOM 48 CA LYS A 26 20.777 -0.148 8.648 0.003 +ATOM 49 CB LYS A 26 20.745 -2.295 10.027 0.001 +ATOM 50 CA ASN A 27 17.468 -0.777 6.945 0.002 +ATOM 51 CB ASN A 27 17.181 -2.053 7.960 0.003 +ATOM 52 CA THR A 28 17.487 2.662 5.287 0.004 +ATOM 53 CB THR A 28 18.447 3.604 5.530 0.000 +ATOM 54 CA THR A 29 15.222 3.315 2.331 0.004 +ATOM 55 CB THR A 29 13.864 3.526 2.610 0.000 +ATOM 56 CA ILE A 30 16.789 3.787 -1.135 0.001 +ATOM 57 CB ILE A 30 17.781 2.429 -1.752 0.003 +ATOM 58 CA PRO A 31 16.732 7.165 -2.862 0.003 +ATOM 59 CB PRO A 31 15.757 6.906 -3.758 0.001 +ATOM 60 CA THR A 32 19.284 8.342 -0.269 0.003 +ATOM 61 CB THR A 32 19.396 7.556 0.861 0.002 +ATOM 62 CA LYS A 33 21.843 11.162 -0.239 0.001 +ATOM 63 CB LYS A 33 22.754 12.890 -1.848 0.001 +ATOM 64 CA HIS A 34 23.891 11.336 2.987 0.006 +ATOM 65 CB HIS A 34 22.454 10.184 4.029 0.009 +ATOM 66 CA SER A 35 26.874 13.516 3.940 0.006 +ATOM 67 CB SER A 35 26.690 14.242 3.099 0.002 +ATOM 68 CA GLN A 36 29.803 13.916 6.326 0.008 +ATOM 69 CB GLN A 36 30.077 12.831 8.300 0.004 +ATOM 70 CA VAL A 37 32.665 16.329 7.039 0.008 +ATOM 71 CB VAL A 37 32.956 17.699 7.008 0.003 +ATOM 72 CA PHE A 38 35.907 14.490 7.874 0.002 +ATOM 73 CB PHE A 38 34.790 12.689 6.935 0.002 +ATOM 74 CA SER A 39 39.470 15.818 7.715 0.000 +ATOM 75 CB SER A 39 39.829 16.888 7.807 0.001 +ATOM 76 CA THR A 40 43.075 14.780 6.950 0.006 +ATOM 77 CB THR A 40 44.007 15.721 6.414 0.012 +ATOM 78 CA ALA A 41 45.024 13.499 9.961 0.032 +ATOM 79 CB ALA A 41 44.963 12.751 9.938 0.021 +ATOM 80 CA GLU A 42 48.464 15.000 9.462 0.032 +ATOM 81 CB GLU A 42 49.802 13.558 8.592 0.003 +ATOM 82 CA ASP A 43 50.563 18.105 8.866 0.001 +ATOM 83 CB ASP A 43 50.617 18.689 10.477 0.003 +ATOM 84 CA ASN A 44 50.787 18.348 5.072 0.008 +ATOM 85 CB ASN A 44 52.091 19.043 4.350 0.002 +ATOM 86 CA GLN A 45 48.627 15.288 4.367 0.002 +ATOM 87 CB GLN A 45 47.463 13.507 5.066 0.006 +ATOM 88 CA SER A 46 49.074 15.676 0.620 0.002 +ATOM 89 CB SER A 46 49.624 15.692 -0.389 0.008 +ATOM 90 CA ALA A 47 46.275 13.450 -0.606 0.004 +ATOM 91 CB ALA A 47 46.434 13.640 -1.311 0.009 +ATOM 92 CA VAL A 48 45.393 9.757 -0.709 0.008 +ATOM 93 CB VAL A 48 44.746 10.297 0.439 0.007 +ATOM 94 CA SER A 49 42.683 7.567 0.799 0.002 +ATOM 95 CB SER A 49 43.208 6.671 1.316 0.006 +ATOM 96 CA ILE A 50 39.144 6.223 0.864 0.004 +ATOM 97 CB ILE A 50 38.021 7.494 0.385 0.004 +ATOM 98 CA HIS A 51 38.060 2.619 1.546 0.004 +ATOM 99 CB HIS A 51 38.616 0.854 2.683 0.004 +ATOM 100 CA VAL A 52 34.357 1.831 1.371 0.006 +ATOM 101 CB VAL A 52 33.380 2.407 0.587 0.004 +ATOM 102 CA LEU A 53 32.774 -0.693 3.726 0.003 +ATOM 103 CB LEU A 53 34.252 -1.276 4.842 0.002 +ATOM 104 CA GLN A 54 29.383 -2.391 3.820 0.007 +ATOM 105 CB GLN A 54 27.961 -3.870 2.878 0.001 +ATOM 106 CA GLY A 55 28.578 -2.916 7.481 0.002 +ATOM 107 CA GLU A 56 27.898 -3.662 11.124 0.001 +ATOM 108 CB GLU A 56 25.684 -3.343 11.027 0.002 +ATOM 109 CA ARG A 57 31.380 -3.921 12.546 0.001 +ATOM 110 CB ARG A 57 32.280 -6.567 13.730 0.002 +ATOM 111 CA LYS A 58 33.156 -1.003 14.192 0.000 +ATOM 112 CB LYS A 58 31.294 -0.910 15.904 0.004 +ATOM 113 CA ARG A 59 36.533 -2.577 13.314 0.002 +ATOM 114 CB ARG A 59 38.676 -4.193 14.794 0.002 +ATOM 115 CA ALA A 60 36.724 -1.644 9.646 0.003 +ATOM 116 CB ALA A 60 37.151 -1.081 9.419 0.008 +ATOM 117 CA ALA A 61 38.671 -4.781 8.832 0.000 +ATOM 118 CB ALA A 61 39.326 -4.709 9.198 0.009 +ATOM 119 CA ASP A 62 35.713 -6.838 10.047 0.001 +ATOM 120 CB ASP A 62 36.138 -6.993 11.701 0.001 +ATOM 121 CA ASN A 63 33.422 -5.154 7.504 0.001 +ATOM 122 CB ASN A 63 32.763 -3.864 8.378 0.003 +ATOM 123 CA LYS A 64 33.291 -5.980 3.794 0.003 +ATOM 124 CB LYS A 64 32.423 -7.008 1.652 0.004 +ATOM 125 CA SER A 65 35.442 -3.598 1.729 0.005 +ATOM 126 CB SER A 65 36.550 -3.616 1.409 0.002 +ATOM 127 CA LEU A 66 33.481 -2.567 -1.333 0.001 +ATOM 128 CB LEU A 66 31.654 -2.545 -0.703 0.001 +ATOM 129 CA GLY A 67 36.330 -0.617 -2.916 0.000 +ATOM 130 CA GLN A 68 39.110 1.972 -2.692 0.000 +ATOM 131 CB GLN A 68 40.912 2.003 -1.341 0.006 +ATOM 132 CA PHE A 69 39.403 5.681 -3.399 0.001 +ATOM 133 CB PHE A 69 37.782 7.148 -4.097 0.004 +ATOM 134 CA ASN A 70 41.950 8.489 -3.756 0.001 +ATOM 135 CB ASN A 70 43.358 7.646 -3.411 0.001 +ATOM 136 CA LEU A 71 41.418 12.227 -4.200 0.009 +ATOM 137 CB LEU A 71 40.543 13.822 -3.545 0.001 +ATOM 138 CA ASP A 72 44.752 14.072 -4.330 0.001 +ATOM 139 CB ASP A 72 45.578 13.607 -5.774 0.008 +ATOM 140 CA GLY A 73 46.096 17.623 -4.391 0.002 +ATOM 141 CA ILE A 74 45.458 19.156 -0.980 0.002 +ATOM 142 CB ILE A 74 46.265 18.616 0.503 0.008 +ATOM 143 CA ASN A 75 47.037 22.562 -0.357 0.008 +ATOM 144 CB ASN A 75 46.310 23.200 -1.712 0.005 +ATOM 145 CA PRO A 76 49.334 22.328 2.633 0.003 +ATOM 146 CB PRO A 76 50.127 22.930 1.738 0.002 +ATOM 147 CA ALA A 77 47.368 22.780 5.822 0.000 +ATOM 148 CB ALA A 77 46.651 22.754 5.677 0.011 +ATOM 149 CA PRO A 78 47.600 21.864 9.528 0.000 +ATOM 150 CB PRO A 78 47.356 23.153 9.621 0.003 +ATOM 151 CA ARG A 79 45.878 18.754 10.830 0.000 +ATOM 152 CB ARG A 79 45.876 16.736 13.133 0.001 +ATOM 153 CA GLY A 80 42.116 18.715 10.983 0.006 +ATOM 154 CA MET A 81 41.506 21.774 8.821 0.005 +ATOM 155 CB MET A 81 42.564 23.551 9.495 0.005 +ATOM 156 CA PRO A 82 40.850 20.508 5.278 0.001 +ATOM 157 CB PRO A 82 42.177 20.344 5.256 0.002 +ATOM 158 CA GLN A 83 37.139 19.705 5.224 0.008 +ATOM 159 CB GLN A 83 36.388 21.803 4.953 0.000 +ATOM 160 CA ILE A 84 36.622 17.649 2.041 0.011 +ATOM 161 CB ILE A 84 37.927 16.506 1.705 0.004 +ATOM 162 CA GLU A 85 32.937 16.864 1.458 0.002 +ATOM 163 CB GLU A 85 30.921 17.741 0.932 0.003 +ATOM 164 CA VAL A 86 31.264 13.449 1.187 0.009 +ATOM 165 CB VAL A 86 31.861 12.257 0.744 0.008 +ATOM 166 CA THR A 87 28.058 12.036 -0.259 0.006 +ATOM 167 CB THR A 87 27.376 12.954 -1.024 0.010 +ATOM 168 CA PHE A 88 27.081 8.387 -0.103 0.008 +ATOM 169 CB PHE A 88 28.604 6.963 0.926 0.002 +ATOM 170 CA ASP A 89 24.350 8.494 -2.740 0.002 +ATOM 171 CB ASP A 89 23.756 9.502 -3.954 0.000 +ATOM 172 CA ILE A 90 22.206 5.485 -3.572 0.007 +ATOM 173 CB ILE A 90 22.296 4.166 -2.392 0.003 +ATOM 174 CA ASP A 91 19.945 5.931 -6.589 0.006 +ATOM 175 CB ASP A 91 20.746 5.431 -8.043 0.002 +ATOM 176 CA ALA A 92 16.656 4.245 -7.523 0.004 +ATOM 177 CB ALA A 92 16.136 4.551 -7.960 0.002 +ATOM 178 CA ASP A 93 18.465 1.514 -9.485 0.008 +ATOM 179 CB ASP A 93 18.570 2.135 -11.104 0.002 +ATOM 180 CA GLY A 94 20.431 0.450 -6.413 0.004 +ATOM 181 CA ILE A 95 23.553 2.370 -7.474 0.000 +ATOM 182 CB ILE A 95 23.849 2.151 -9.208 0.006 +ATOM 183 CA LEU A 96 26.058 3.456 -4.835 0.005 +ATOM 184 CB LEU A 96 27.017 3.377 -3.144 0.001 +ATOM 185 CA HIS A 97 27.889 6.634 -5.866 0.001 +ATOM 186 CB HIS A 97 26.736 6.931 -7.656 0.001 +ATOM 187 CA VAL A 98 30.767 8.033 -3.763 0.001 +ATOM 188 CB VAL A 98 31.560 7.421 -2.796 0.003 +ATOM 189 CA SER A 99 32.273 11.496 -4.146 0.002 +ATOM 190 CB SER A 99 31.664 12.214 -4.786 0.009 +ATOM 191 CA ALA A 100 35.097 13.815 -3.097 0.002 +ATOM 192 CB ALA A 100 35.656 13.977 -3.559 0.008 +ATOM 193 CA LYS A 101 35.377 17.534 -2.404 0.009 +ATOM 194 CB LYS A 101 33.382 18.596 -3.565 0.009 +ATOM 195 CA ASP A 102 36.151 21.254 -2.852 0.004 +ATOM 196 CB ASP A 102 36.933 22.760 -3.131 0.007 +ATOM 197 CA LYS A 103 35.837 23.556 0.126 0.003 +ATOM 198 CB LYS A 103 34.068 22.151 1.232 0.007 +ATOM 199 CA ASN A 104 39.338 24.655 -0.862 0.002 +ATOM 200 CB ASN A 104 41.025 24.940 -0.811 0.011 +ATOM 201 CA SER A 105 40.586 23.262 -4.176 0.004 +ATOM 202 CB SER A 105 41.310 22.748 -4.896 0.017 +ATOM 203 CA GLY A 106 37.946 22.190 -6.673 0.003 +ATOM 204 CA LYS A 107 38.868 18.497 -6.745 0.001 +ATOM 205 CB LYS A 107 41.345 18.739 -7.345 0.002 +ATOM 206 CA GLU A 108 36.289 15.822 -7.456 0.005 +ATOM 207 CB GLU A 108 34.119 15.307 -7.126 0.001 +ATOM 208 CA GLN A 109 36.923 12.095 -7.174 0.001 +ATOM 209 CB GLN A 109 38.879 11.531 -8.018 0.003 +ATOM 210 CA LYS A 110 34.239 9.513 -7.977 0.007 +ATOM 211 CB LYS A 110 31.908 10.419 -8.532 0.004 +ATOM 212 CA ILE A 111 33.581 5.849 -7.137 0.007 +ATOM 213 CB ILE A 111 34.145 4.775 -5.836 0.001 +ATOM 214 CA THR A 112 30.482 4.041 -8.467 0.001 +ATOM 215 CB THR A 112 29.786 4.576 -9.530 0.002 +ATOM 216 CA ILE A 113 29.372 0.604 -7.218 0.003 +ATOM 217 CB ILE A 113 30.157 0.599 -5.615 0.002 +ATOM 218 CA LYS A 114 26.811 -1.746 -8.743 0.005 +ATOM 219 CB LYS A 114 28.025 -3.421 -10.260 0.003 +ATOM 220 CA ALA A 115 23.799 -2.781 -6.667 0.001 +ATOM 221 CB ALA A 115 23.236 -2.484 -7.078 0.006 +ATOM 222 CA SER A 116 24.803 -6.426 -6.831 0.001 +ATOM 223 CB SER A 116 25.135 -6.772 -7.867 0.005 +ATOM 224 CA SER A 117 28.136 -5.660 -5.158 0.003 +ATOM 225 CB SER A 117 28.776 -4.959 -5.786 0.007 +ATOM 226 CA GLY A 118 28.345 -6.155 -1.402 0.002 +ATOM 227 CA LEU A 119 27.670 -9.196 0.804 0.003 +ATOM 228 CB LEU A 119 28.368 -8.993 2.588 0.000 +ATOM 229 CA ASN A 120 25.112 -11.826 -0.232 0.007 +ATOM 230 CB ASN A 120 25.545 -13.467 -0.181 0.002 +ATOM 231 CA GLU A 121 22.030 -12.242 1.950 0.007 +ATOM 232 CB GLU A 121 20.332 -13.031 0.982 0.011 +ATOM 233 CA ASP A 122 23.627 -15.056 3.884 0.003 +ATOM 234 CB ASP A 122 23.085 -16.599 3.293 0.004 +ATOM 235 CA GLU A 123 26.793 -13.038 4.545 0.019 +ATOM 236 CB GLU A 123 27.990 -13.302 2.631 0.001 +ATOM 237 CA ILE A 124 24.561 -10.058 5.261 0.013 +ATOM 238 CB ILE A 124 23.214 -9.617 4.179 0.002 +ATOM 239 CA GLN A 125 22.859 -12.191 7.845 0.018 +ATOM 240 CB GLN A 125 21.592 -13.928 7.574 0.007 +ATOM 241 CA LYS A 126 26.310 -13.215 9.103 0.001 +ATOM 242 CB LYS A 126 28.672 -14.245 8.955 0.001 +ATOM 243 CA MET A 127 27.275 -9.559 9.354 0.010 +ATOM 244 CB MET A 127 29.348 -9.793 9.207 0.004 +ATOM 245 CA VAL A 128 24.483 -9.150 11.883 0.001 +ATOM 246 CB VAL A 128 23.079 -9.043 11.639 0.006 +ATOM 247 CA ARG A 129 25.127 -12.551 13.425 0.002 +ATOM 248 CB ARG A 129 24.333 -15.014 11.844 0.001 +ATOM 249 CA ASP A 130 28.724 -11.685 14.220 0.002 +ATOM 250 CB ASP A 130 29.668 -12.738 13.225 0.005 +ATOM 251 CA ALA A 131 28.104 -8.002 14.920 0.023 +ATOM 252 CB ALA A 131 27.746 -7.576 14.420 0.008 +ATOM 253 CA GLU A 132 25.956 -8.838 17.889 0.011 +ATOM 254 CB GLU A 132 23.989 -9.716 17.664 0.012 +ATOM 255 CA ALA A 133 28.439 -11.513 18.942 0.010 +ATOM 256 CB ALA A 133 28.658 -12.115 18.582 0.024 +ATOM 257 CA ASN A 134 31.260 -8.969 19.254 0.009 +ATOM 258 CB ASN A 134 31.998 -10.053 18.144 0.002 +ATOM 259 CA ALA A 135 29.017 -6.115 20.379 0.018 +ATOM 260 CB ALA A 135 28.295 -6.221 20.510 0.012 +ATOM 261 CA GLU A 136 31.006 -5.699 23.534 0.011 +ATOM 262 CB GLU A 136 31.362 -7.293 24.925 0.001 +ATOM 263 CA ALA A 137 34.253 -6.297 21.660 0.003 +ATOM 264 CB ALA A 137 34.387 -6.915 21.325 0.003 +ATOM 265 CA ASP A 138 33.404 -3.463 19.271 0.001 +ATOM 266 CB ASP A 138 32.802 -4.256 17.903 0.002 +ATOM 267 CA ARG A 139 32.569 -1.338 22.277 0.001 +ATOM 268 CB ARG A 139 30.612 -0.365 24.411 0.001 +ATOM 269 CA LYS A 140 36.052 -1.915 23.666 0.005 +ATOM 270 CB LYS A 140 36.417 -3.362 25.713 0.001 +ATOM 271 CA PHE A 141 37.639 -1.745 20.243 0.029 +ATOM 272 CB PHE A 141 38.073 -0.992 18.117 0.004 +ATOM 273 CA GLU A 142 36.195 1.680 19.688 0.014 +ATOM 274 CB GLU A 142 34.126 2.191 19.994 0.015 +ATOM 275 CA GLU A 143 36.850 2.538 23.343 0.006 +ATOM 276 CB GLU A 143 36.253 1.784 25.389 0.003 +ATOM 277 CA LEU A 144 40.578 2.389 22.703 0.001 +ATOM 278 CB LEU A 144 41.898 1.056 22.275 0.001 +ATOM 279 CA VAL A 145 40.133 4.303 19.431 0.000 +ATOM 280 CB VAL A 145 40.023 3.970 18.056 0.006 +ATOM 281 CA GLN A 146 38.602 7.341 21.105 0.004 +ATOM 282 CB GLN A 146 36.887 8.364 22.128 0.004 +ATOM 283 CA THR A 147 40.978 7.122 24.069 0.012 +ATOM 284 CB THR A 147 41.742 6.195 24.799 0.013 +ATOM 285 CA ARG A 148 44.124 7.129 21.970 0.011 +ATOM 286 CB ARG A 148 44.486 5.489 19.540 0.001 +ATOM 287 CA ASN A 149 42.606 9.488 19.387 0.004 +ATOM 288 CB ASN A 149 41.973 8.867 17.959 0.002 +ATOM 289 CA GLN A 150 42.384 12.135 22.133 0.002 +ATOM 290 CB GLN A 150 40.609 11.540 23.382 0.001 +ATOM 291 CA GLY A 151 46.066 11.557 22.974 0.000 +ATOM 292 CA ASP A 152 47.088 12.067 19.377 0.001 +ATOM 293 CB ASP A 152 47.225 11.759 17.704 0.004 +ATOM 294 CA HIS A 153 45.342 15.443 19.595 0.004 +ATOM 295 CB HIS A 153 44.084 17.051 20.105 0.001 +ATOM 296 CA LEU A 154 47.150 15.989 22.893 0.001 +ATOM 297 CB LEU A 154 46.992 15.463 24.737 0.001 +ATOM 298 CA LEU A 155 50.415 14.885 21.337 0.004 +ATOM 299 CB LEU A 155 51.661 13.525 20.823 0.002 +ATOM 300 CA HIS A 156 49.782 17.052 18.284 0.003 +ATOM 301 CB HIS A 156 49.444 17.335 16.223 0.002 +ATOM 302 CA SER A 157 48.542 20.007 20.294 0.002 +ATOM 303 CB SER A 157 47.415 19.983 20.531 0.002 +ATOM 304 CA THR A 158 51.315 19.829 22.857 0.009 +ATOM 305 CB THR A 158 51.705 19.927 24.164 0.005 +ATOM 306 CA ARG A 159 54.123 19.127 20.368 0.019 +ATOM 307 CB ARG A 159 55.246 16.340 19.705 0.000 +ATOM 308 CA LYS A 160 53.694 22.433 18.593 0.009 +ATOM 309 CB LYS A 160 51.502 23.176 18.064 0.016 +ATOM 310 CA GLN A 161 52.301 24.142 21.718 0.006 +ATOM 311 CB GLN A 161 50.270 23.979 22.646 0.004 +ATOM 312 CA VAL A 162 55.602 23.987 23.591 0.019 +ATOM 313 CB VAL A 162 56.342 22.801 23.774 0.002 +ATOM 314 CA GLU A 163 57.443 24.951 20.441 0.030 +ATOM 315 CB GLU A 163 57.209 24.922 18.264 0.011 +ATOM 316 CA GLU A 164 55.352 28.077 20.204 0.005 +ATOM 317 CB GLU A 164 53.284 28.720 19.767 0.005 +ATOM 318 CA ALA A 165 56.162 28.792 23.828 0.005 +ATOM 319 CB ALA A 165 55.981 28.386 24.403 0.002 +ATOM 320 CA GLY A 166 59.909 28.677 23.080 0.002 +ATOM 321 CA ASP A 167 61.712 30.906 25.551 0.004 +ATOM 322 CB ASP A 167 63.062 31.419 24.714 0.009 +ATOM 323 CA LYS A 168 58.442 31.504 27.386 0.001 +ATOM 324 CB LYS A 168 56.594 32.785 26.181 0.001 +ATOM 325 CA LEU A 169 58.489 27.976 28.822 0.001 +ATOM 326 CB LEU A 169 57.807 26.236 28.248 0.005 +ATOM 327 CA PRO A 170 60.558 26.974 31.837 0.000 +ATOM 328 CB PRO A 170 59.562 27.547 32.499 0.001 +ATOM 329 CA ALA A 171 63.340 24.481 31.095 0.003 +ATOM 330 CB ALA A 171 64.057 24.649 31.170 0.006 +ATOM 331 CA ASP A 172 62.312 22.401 34.086 0.002 +ATOM 332 CB ASP A 172 62.947 22.858 35.640 0.002 +ATOM 333 CA ASP A 173 58.795 22.437 32.642 0.001 +ATOM 334 CB ASP A 173 57.957 23.731 33.413 0.005 +ATOM 335 CA LYS A 174 60.060 21.810 29.122 0.000 +ATOM 336 CB LYS A 174 61.170 22.248 26.853 0.001 +ATOM 337 CA THR A 175 62.063 18.746 30.191 0.001 +ATOM 338 CB THR A 175 63.251 18.744 30.922 0.001 +ATOM 339 CA ALA A 176 59.192 17.041 31.939 0.002 +ATOM 340 CB ALA A 176 58.855 17.221 32.561 0.004 +ATOM 341 CA ILE A 177 56.859 17.696 29.012 0.003 +ATOM 342 CB ILE A 177 56.261 19.152 29.793 0.003 +ATOM 343 CA GLU A 178 59.335 16.366 26.455 0.006 +ATOM 344 CB GLU A 178 60.340 17.918 25.163 0.001 +ATOM 345 CA SER A 179 59.662 13.151 28.444 0.015 +ATOM 346 CB SER A 179 60.446 13.192 29.293 0.000 +ATOM 347 CA ALA A 180 55.881 12.933 28.718 0.004 +ATOM 348 CB ALA A 180 55.469 13.361 29.153 0.007 +ATOM 349 CA LEU A 181 55.490 13.559 24.995 0.001 +ATOM 350 CB LEU A 181 55.138 15.364 24.399 0.001 +ATOM 351 CA THR A 182 57.971 10.832 24.173 0.001 +ATOM 352 CB THR A 182 59.369 10.824 24.203 0.001 +ATOM 353 CA ALA A 183 56.208 8.392 26.490 0.002 +ATOM 354 CB ALA A 183 56.156 8.469 27.225 0.000 +ATOM 355 CA LEU A 184 52.872 9.335 24.922 0.000 +ATOM 356 CB LEU A 184 51.285 10.405 24.873 0.002 +ATOM 357 CA GLU A 185 54.305 8.766 21.470 0.003 +ATOM 358 CB GLU A 185 55.545 9.507 19.733 0.002 +ATOM 359 CA THR A 186 55.429 5.347 22.628 0.001 +ATOM 360 CB THR A 186 56.565 4.924 23.291 0.001 +ATOM 361 CA ALA A 187 52.104 4.806 24.347 0.000 +ATOM 362 CB ALA A 187 51.845 5.176 24.943 0.004 +ATOM 363 CA LEU A 188 50.335 5.694 21.134 0.004 +ATOM 364 CB LEU A 188 49.605 7.469 20.952 0.003 +ATOM 365 CA LYS A 189 52.209 2.936 19.303 0.003 +ATOM 366 CB LYS A 189 54.291 3.873 18.250 0.001 +ATOM 367 CA GLY A 190 50.508 0.098 21.196 0.001 +ATOM 368 CA GLU A 191 47.167 -1.386 22.282 0.002 +ATOM 369 CB GLU A 191 46.644 -2.171 20.253 0.001 +ATOM 370 CA ASP A 192 46.891 -0.641 26.014 0.003 +ATOM 371 CB ASP A 192 47.581 -0.924 27.553 0.001 +ATOM 372 CA LYS A 193 44.333 2.115 26.665 0.001 +ATOM 373 CB LYS A 193 41.858 2.458 27.274 0.002 +ATOM 374 CA ALA A 194 45.321 2.333 30.312 0.003 +ATOM 375 CB ALA A 194 45.307 1.759 30.787 0.008 +ATOM 376 CA ALA A 195 48.899 3.021 29.284 0.003 +ATOM 377 CB ALA A 195 49.341 2.551 28.926 0.008 +ATOM 378 CA ILE A 196 47.712 5.718 26.884 0.002 +ATOM 379 CB ILE A 196 47.238 5.082 25.319 0.000 +ATOM 380 CA GLU A 197 45.439 7.104 29.544 0.001 +ATOM 381 CB GLU A 197 43.414 6.118 29.853 0.006 +ATOM 382 CA ALA A 198 48.190 6.613 32.102 0.004 +ATOM 383 CB ALA A 198 48.498 5.965 32.188 0.006 +ATOM 384 CA LYS A 199 50.640 8.618 30.041 0.000 +ATOM 385 CB LYS A 199 52.459 7.240 28.945 0.009 +ATOM 386 CA MET A 200 47.991 11.134 29.046 0.001 +ATOM 387 CB MET A 200 46.436 10.708 27.605 0.004 +ATOM 388 CA GLN A 201 47.563 12.069 32.691 0.001 +ATOM 389 CB GLN A 201 46.999 10.793 34.425 0.004 +ATOM 390 CA GLU A 202 51.353 12.220 33.003 0.001 +ATOM 391 CB GLU A 202 53.473 11.508 32.744 0.001 +ATOM 392 CA LEU A 203 51.226 14.833 30.278 0.003 +ATOM 393 CB LEU A 203 51.239 14.787 28.347 0.004 +ATOM 394 CA ALA A 204 48.362 16.482 32.113 0.004 +ATOM 395 CB ALA A 204 47.669 16.178 32.164 0.003 +ATOM 396 CA GLN A 205 50.373 16.235 35.325 0.001 +ATOM 397 CB GLN A 205 49.701 14.505 36.591 0.001 +ATOM 398 CA VAL A 206 53.095 18.452 33.895 0.019 +ATOM 399 CB VAL A 206 53.861 17.356 33.487 0.009 +ATOM 400 CA SER A 207 51.852 20.915 31.279 0.010 +ATOM 401 CB SER A 207 51.616 20.124 30.473 0.005 +ATOM 402 CA GLN A 208 50.227 23.292 33.768 0.003 +ATOM 403 CB GLN A 208 49.421 23.512 35.885 0.001 +ATOM 404 CA LYS A 209 52.641 26.130 32.993 0.001 +ATOM 405 CB LYS A 209 54.018 28.249 33.150 0.000 +ATOM 406 CA LEU A 210 52.454 25.446 29.271 0.001 +ATOM 407 CB LEU A 210 52.481 24.705 27.476 0.000 +ATOM 408 CA MET A 211 48.667 25.535 29.378 0.005 +ATOM 409 CB MET A 211 48.140 23.551 28.859 0.006 +ATOM 410 CA GLU A 212 48.892 28.910 31.143 0.008 +ATOM 411 CB GLU A 212 50.285 30.186 32.431 0.002 +ATOM 412 CA ILE A 213 51.221 30.080 28.383 0.011 +ATOM 413 CB ILE A 213 52.964 30.060 28.728 0.001 +ATOM 414 CA ALA A 214 49.181 28.222 25.761 0.003 +ATOM 415 CB ALA A 214 49.076 27.470 25.715 0.016 +ATOM 416 CA GLN A 215 45.953 29.944 26.877 0.003 +ATOM 417 CB GLN A 215 44.644 30.935 28.420 0.001 +TER +ATOM 418 CA ASN B 1 36.040 16.448 13.417 0.003 +ATOM 419 CB ASN B 1 35.912 17.966 14.119 0.002 +ATOM 420 CA ARG B 2 36.881 12.889 12.370 0.005 +ATOM 421 CB ARG B 2 35.903 10.503 13.958 0.001 +ATOM 422 CA LEU B 3 40.204 12.416 10.605 0.001 +ATOM 423 CB LEU B 3 41.239 13.665 11.715 0.002 +ATOM 424 CA LEU B 4 40.423 9.614 8.033 0.008 +ATOM 425 CB LEU B 4 38.746 9.125 8.806 0.016 +ATOM 426 CA LEU B 5 43.899 8.714 6.858 0.003 +ATOM 427 CB LEU B 5 44.735 7.405 8.038 0.007 +ATOM 428 CA THR B 6 46.310 8.463 3.884 0.002 +ATOM 429 CB THR B 6 47.281 9.370 3.445 0.004 +ATOM 430 CA GLY B 7 47.362 5.400 1.847 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 9.90 ENERGY -3.83413E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 151 1 15 +HELIX 3 H3 ASP 152 LYS 160 1 8 +HELIX 4 H4 ASP 173 GLY 190 1 17 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.003 +ATOM 2 CB VAL A 1 2.632 0.777 -0.164 0.008 +ATOM 3 CA LEU A 2 3.793 -3.786 0.000 0.001 +ATOM 4 CB LEU A 2 3.089 -5.236 -1.127 0.000 +ATOM 5 CA LEU A 3 7.570 -3.811 0.064 0.008 +ATOM 6 CB LEU A 3 8.173 -4.572 -1.476 0.003 +ATOM 7 CA LEU A 4 10.191 -1.090 0.269 0.001 +ATOM 8 CB LEU A 4 9.906 -0.016 1.890 0.001 +ATOM 9 CA ASP A 5 13.674 -1.377 -1.281 0.000 +ATOM 10 CB ASP A 5 13.482 -0.806 -2.895 0.002 +ATOM 11 CA VAL A 6 16.125 -1.015 1.594 0.001 +ATOM 12 CB VAL A 6 15.334 -1.513 2.664 0.007 +ATOM 13 CA THR A 7 19.865 -1.092 2.275 0.002 +ATOM 14 CB THR A 7 20.484 0.018 2.872 0.008 +ATOM 15 CA PRO A 8 20.328 -4.196 4.412 0.003 +ATOM 16 CB PRO A 8 20.838 -4.762 3.267 0.002 +ATOM 17 CA LEU A 9 23.698 -3.290 5.925 0.000 +ATOM 18 CB LEU A 9 24.803 -4.868 6.119 0.008 +ATOM 19 CA SER A 10 25.436 -0.074 6.938 0.004 +ATOM 20 CB SER A 10 25.463 0.019 8.054 0.007 +ATOM 21 CA LEU A 11 27.425 1.777 4.268 0.002 +ATOM 22 CB LEU A 11 26.441 1.431 2.642 0.001 +ATOM 23 CA GLY A 12 30.774 3.101 5.411 0.001 +ATOM 24 CA ILE A 13 34.178 4.858 5.640 0.005 +ATOM 25 CB ILE A 13 33.534 6.178 6.641 0.002 +ATOM 26 CA GLU A 14 37.468 4.314 7.477 0.007 +ATOM 27 CB GLU A 14 39.189 2.811 7.563 0.006 +ATOM 28 CA THR A 15 38.975 5.637 10.665 0.001 +ATOM 29 CB THR A 15 38.774 5.780 11.984 0.011 +ATOM 30 CA MET A 16 42.408 6.796 11.903 0.003 +ATOM 31 CB MET A 16 42.903 8.671 12.861 0.001 +ATOM 32 CA GLY A 17 43.019 3.577 13.854 0.002 +ATOM 33 CA GLY A 18 40.524 1.221 12.272 0.007 +ATOM 34 CA VAL A 19 36.868 2.217 12.791 0.004 +ATOM 35 CB VAL A 19 36.298 2.914 13.878 0.011 +ATOM 36 CA MET A 20 34.255 2.388 10.013 0.001 +ATOM 37 CB MET A 20 32.366 1.491 9.349 0.001 +ATOM 38 CA THR A 21 31.997 5.339 10.815 0.002 +ATOM 39 CB THR A 21 31.094 6.019 11.582 0.018 +ATOM 40 CA THR A 22 28.777 4.849 8.828 0.000 +ATOM 41 CB THR A 22 27.682 4.290 9.474 0.001 +ATOM 42 CA LEU A 23 27.226 7.356 6.425 0.000 +ATOM 43 CB LEU A 23 28.739 8.347 5.720 0.002 +ATOM 44 CA ILE A 24 24.392 5.004 5.553 0.001 +ATOM 45 CB ILE A 24 23.857 5.380 3.905 0.001 +ATOM 46 CA ALA A 25 22.476 3.190 8.312 0.000 +ATOM 47 CB ALA A 25 22.159 3.618 8.839 0.003 +ATOM 48 CA LYS A 26 20.780 -0.183 8.651 0.003 +ATOM 49 CB LYS A 26 20.750 -2.340 10.022 0.001 +ATOM 50 CA ASN A 27 17.474 -0.795 6.950 0.003 +ATOM 51 CB ASN A 27 17.182 -2.086 7.960 0.004 +ATOM 52 CA THR A 28 17.486 2.639 5.311 0.003 +ATOM 53 CB THR A 28 18.453 3.584 5.554 0.000 +ATOM 54 CA THR A 29 15.222 3.318 2.352 0.003 +ATOM 55 CB THR A 29 13.870 3.522 2.633 0.001 +ATOM 56 CA ILE A 30 16.799 3.805 -1.111 0.001 +ATOM 57 CB ILE A 30 17.786 2.446 -1.738 0.002 +ATOM 58 CA PRO A 31 16.738 7.184 -2.817 0.001 +ATOM 59 CB PRO A 31 15.764 6.932 -3.716 0.001 +ATOM 60 CA THR A 32 19.290 8.350 -0.215 0.003 +ATOM 61 CB THR A 32 19.399 7.558 0.910 0.002 +ATOM 62 CA LYS A 33 21.845 11.165 -0.175 0.001 +ATOM 63 CB LYS A 33 22.761 12.905 -1.775 0.001 +ATOM 64 CA HIS A 34 23.901 11.336 3.047 0.005 +ATOM 65 CB HIS A 34 22.463 10.174 4.080 0.010 +ATOM 66 CA SER A 35 26.885 13.501 4.012 0.005 +ATOM 67 CB SER A 35 26.692 14.233 3.180 0.001 +ATOM 68 CA GLN A 36 29.817 13.894 6.408 0.006 +ATOM 69 CB GLN A 36 30.084 12.793 8.378 0.003 +ATOM 70 CA VAL A 37 32.671 16.309 7.117 0.009 +ATOM 71 CB VAL A 37 32.961 17.667 7.108 0.001 +ATOM 72 CA PHE A 38 35.912 14.459 7.952 0.002 +ATOM 73 CB PHE A 38 34.793 12.660 7.006 0.001 +ATOM 74 CA SER A 39 39.477 15.789 7.798 0.000 +ATOM 75 CB SER A 39 39.835 16.854 7.902 0.000 +ATOM 76 CA THR A 40 43.080 14.754 7.036 0.004 +ATOM 77 CB THR A 40 44.004 15.688 6.503 0.016 +ATOM 78 CA ALA A 41 45.044 13.459 10.030 0.023 +ATOM 79 CB ALA A 41 44.977 12.720 10.009 0.018 +ATOM 80 CA GLU A 42 48.472 14.944 9.527 0.021 +ATOM 81 CB GLU A 42 49.807 13.526 8.668 0.001 +ATOM 82 CA ASP A 43 50.572 18.060 8.964 0.001 +ATOM 83 CB ASP A 43 50.624 18.644 10.584 0.002 +ATOM 84 CA ASN A 44 50.790 18.341 5.181 0.006 +ATOM 85 CB ASN A 44 52.096 19.031 4.458 0.002 +ATOM 86 CA GLN A 45 48.634 15.280 4.445 0.001 +ATOM 87 CB GLN A 45 47.464 13.492 5.138 0.005 +ATOM 88 CA SER A 46 49.080 15.672 0.709 0.002 +ATOM 89 CB SER A 46 49.628 15.699 -0.293 0.006 +ATOM 90 CA ALA A 47 46.275 13.463 -0.532 0.004 +ATOM 91 CB ALA A 47 46.434 13.664 -1.235 0.012 +ATOM 92 CA VAL A 48 45.395 9.766 -0.640 0.009 +ATOM 93 CB VAL A 48 44.752 10.306 0.507 0.007 +ATOM 94 CA SER A 49 42.697 7.557 0.837 0.002 +ATOM 95 CB SER A 49 43.209 6.666 1.360 0.007 +ATOM 96 CA ILE A 50 39.146 6.239 0.903 0.002 +ATOM 97 CB ILE A 50 38.022 7.505 0.431 0.005 +ATOM 98 CA HIS A 51 38.064 2.616 1.567 0.003 +ATOM 99 CB HIS A 51 38.622 0.843 2.694 0.002 +ATOM 100 CA VAL A 52 34.356 1.842 1.389 0.005 +ATOM 101 CB VAL A 52 33.389 2.412 0.610 0.001 +ATOM 102 CA LEU A 53 32.774 -0.707 3.731 0.003 +ATOM 103 CB LEU A 53 34.258 -1.290 4.839 0.002 +ATOM 104 CA GLN A 54 29.397 -2.390 3.820 0.004 +ATOM 105 CB GLN A 54 27.968 -3.875 2.867 0.001 +ATOM 106 CA GLY A 55 28.587 -2.950 7.468 0.001 +ATOM 107 CA GLU A 56 27.907 -3.710 11.118 0.002 +ATOM 108 CB GLU A 56 25.692 -3.392 11.019 0.001 +ATOM 109 CA ARG A 57 31.389 -3.980 12.524 0.002 +ATOM 110 CB ARG A 57 32.290 -6.630 13.703 0.002 +ATOM 111 CA LYS A 58 33.164 -1.068 14.198 0.000 +ATOM 112 CB LYS A 58 31.304 -0.988 15.905 0.004 +ATOM 113 CA ARG A 59 36.535 -2.637 13.303 0.002 +ATOM 114 CB ARG A 59 38.681 -4.264 14.775 0.002 +ATOM 115 CA ALA A 60 36.736 -1.682 9.642 0.003 +ATOM 116 CB ALA A 60 37.149 -1.125 9.417 0.009 +ATOM 117 CA ALA A 61 38.681 -4.818 8.818 0.000 +ATOM 118 CB ALA A 61 39.337 -4.756 9.178 0.010 +ATOM 119 CA ASP A 62 35.717 -6.879 10.016 0.001 +ATOM 120 CB ASP A 62 36.143 -7.043 11.670 0.001 +ATOM 121 CA ASN A 63 33.433 -5.183 7.491 0.002 +ATOM 122 CB ASN A 63 32.771 -3.894 8.365 0.003 +ATOM 123 CA LYS A 64 33.292 -5.986 3.768 0.003 +ATOM 124 CB LYS A 64 32.424 -7.004 1.625 0.004 +ATOM 125 CA SER A 65 35.447 -3.611 1.721 0.005 +ATOM 126 CB SER A 65 36.553 -3.615 1.394 0.001 +ATOM 127 CA LEU A 66 33.492 -2.551 -1.346 0.001 +ATOM 128 CB LEU A 66 31.662 -2.532 -0.710 0.001 +ATOM 129 CA GLY A 67 36.333 -0.594 -2.910 0.001 +ATOM 130 CA GLN A 68 39.122 1.996 -2.673 0.000 +ATOM 131 CB GLN A 68 40.920 2.025 -1.326 0.005 +ATOM 132 CA PHE A 69 39.403 5.707 -3.366 0.001 +ATOM 133 CB PHE A 69 37.784 7.182 -4.052 0.005 +ATOM 134 CA ASN A 70 41.958 8.522 -3.702 0.001 +ATOM 135 CB ASN A 70 43.362 7.674 -3.363 0.001 +ATOM 136 CA LEU A 71 41.418 12.245 -4.132 0.008 +ATOM 137 CB LEU A 71 40.546 13.849 -3.466 0.001 +ATOM 138 CA ASP A 72 44.759 14.098 -4.253 0.002 +ATOM 139 CB ASP A 72 45.589 13.640 -5.701 0.006 +ATOM 140 CA GLY A 73 46.107 17.658 -4.294 0.002 +ATOM 141 CA ILE A 74 45.464 19.165 -0.879 0.002 +ATOM 142 CB ILE A 74 46.267 18.616 0.602 0.006 +ATOM 143 CA ASN A 75 47.047 22.581 -0.222 0.005 +ATOM 144 CB ASN A 75 46.313 23.223 -1.586 0.005 +ATOM 145 CA PRO A 76 49.339 22.328 2.751 0.001 +ATOM 146 CB PRO A 76 50.134 22.933 1.865 0.002 +ATOM 147 CA ALA A 77 47.375 22.760 5.946 0.000 +ATOM 148 CB ALA A 77 46.654 22.742 5.797 0.011 +ATOM 149 CA PRO A 78 47.605 21.823 9.648 0.000 +ATOM 150 CB PRO A 78 47.366 23.111 9.744 0.003 +ATOM 151 CA ARG A 79 45.885 18.708 10.932 0.001 +ATOM 152 CB ARG A 79 45.881 16.676 13.228 0.001 +ATOM 153 CA GLY A 80 42.119 18.663 11.087 0.006 +ATOM 154 CA MET A 81 41.511 21.741 8.954 0.005 +ATOM 155 CB MET A 81 42.573 23.505 9.619 0.006 +ATOM 156 CA PRO A 82 40.846 20.492 5.383 0.001 +ATOM 157 CB PRO A 82 42.178 20.325 5.368 0.002 +ATOM 158 CA GLN A 83 37.155 19.678 5.338 0.008 +ATOM 159 CB GLN A 83 36.393 21.785 5.072 0.000 +ATOM 160 CA ILE A 84 36.625 17.655 2.149 0.015 +ATOM 161 CB ILE A 84 37.928 16.510 1.798 0.004 +ATOM 162 CA GLU A 85 32.940 16.864 1.563 0.003 +ATOM 163 CB GLU A 85 30.923 17.748 1.032 0.002 +ATOM 164 CA VAL A 86 31.281 13.451 1.257 0.011 +ATOM 165 CB VAL A 86 31.877 12.260 0.815 0.011 +ATOM 166 CA THR A 87 28.070 12.047 -0.193 0.004 +ATOM 167 CB THR A 87 27.388 12.961 -0.950 0.007 +ATOM 168 CA PHE A 88 27.082 8.407 -0.054 0.004 +ATOM 169 CB PHE A 88 28.611 6.965 0.973 0.002 +ATOM 170 CA ASP A 89 24.356 8.518 -2.696 0.002 +ATOM 171 CB ASP A 89 23.760 9.532 -3.898 0.000 +ATOM 172 CA ILE A 90 22.204 5.508 -3.532 0.007 +ATOM 173 CB ILE A 90 22.297 4.186 -2.362 0.003 +ATOM 174 CA ASP A 91 19.949 5.970 -6.545 0.005 +ATOM 175 CB ASP A 91 20.754 5.478 -8.006 0.001 +ATOM 176 CA ALA A 92 16.667 4.290 -7.489 0.004 +ATOM 177 CB ALA A 92 16.139 4.604 -7.928 0.001 +ATOM 178 CA ASP A 93 18.475 1.573 -9.468 0.007 +ATOM 179 CB ASP A 93 18.574 2.203 -11.083 0.003 +ATOM 180 CA GLY A 94 20.449 0.497 -6.406 0.003 +ATOM 181 CA ILE A 95 23.558 2.414 -7.457 0.000 +ATOM 182 CB ILE A 95 23.854 2.206 -9.198 0.007 +ATOM 183 CA LEU A 96 26.062 3.490 -4.808 0.004 +ATOM 184 CB LEU A 96 27.021 3.400 -3.119 0.000 +ATOM 185 CA HIS A 97 27.905 6.668 -5.817 0.001 +ATOM 186 CB HIS A 97 26.744 6.978 -7.611 0.001 +ATOM 187 CA VAL A 98 30.767 8.063 -3.719 0.002 +ATOM 188 CB VAL A 98 31.569 7.445 -2.756 0.003 +ATOM 189 CA SER A 99 32.280 11.527 -4.081 0.002 +ATOM 190 CB SER A 99 31.665 12.243 -4.723 0.009 +ATOM 191 CA ALA A 100 35.108 13.838 -3.023 0.002 +ATOM 192 CB ALA A 100 35.655 13.999 -3.476 0.008 +ATOM 193 CA LYS A 101 35.373 17.553 -2.296 0.009 +ATOM 194 CB LYS A 101 33.379 18.627 -3.458 0.011 +ATOM 195 CA ASP A 102 36.149 21.273 -2.739 0.006 +ATOM 196 CB ASP A 102 36.933 22.777 -3.008 0.011 +ATOM 197 CA LYS A 103 35.850 23.556 0.250 0.002 +ATOM 198 CB LYS A 103 34.080 22.151 1.350 0.005 +ATOM 199 CA ASN A 104 39.339 24.669 -0.729 0.001 +ATOM 200 CB ASN A 104 41.039 24.958 -0.673 0.010 +ATOM 201 CA SER A 105 40.595 23.284 -4.049 0.003 +ATOM 202 CB SER A 105 41.305 22.785 -4.777 0.014 +ATOM 203 CA GLY A 106 37.960 22.236 -6.551 0.004 +ATOM 204 CA LYS A 107 38.876 18.543 -6.642 0.002 +ATOM 205 CB LYS A 107 41.353 18.781 -7.243 0.002 +ATOM 206 CA GLU A 108 36.300 15.869 -7.370 0.003 +ATOM 207 CB GLU A 108 34.127 15.352 -7.042 0.001 +ATOM 208 CA GLN A 109 36.934 12.141 -7.110 0.001 +ATOM 209 CB GLN A 109 38.882 11.577 -7.950 0.002 +ATOM 210 CA LYS A 110 34.245 9.558 -7.915 0.007 +ATOM 211 CB LYS A 110 31.912 10.468 -8.466 0.004 +ATOM 212 CA ILE A 111 33.578 5.892 -7.093 0.008 +ATOM 213 CB ILE A 111 34.148 4.812 -5.803 0.001 +ATOM 214 CA THR A 112 30.492 4.089 -8.429 0.001 +ATOM 215 CB THR A 112 29.794 4.630 -9.500 0.002 +ATOM 216 CA ILE A 113 29.376 0.649 -7.215 0.004 +ATOM 217 CB ILE A 113 30.163 0.635 -5.610 0.002 +ATOM 218 CA LYS A 114 26.820 -1.680 -8.739 0.004 +ATOM 219 CB LYS A 114 28.029 -3.354 -10.270 0.004 +ATOM 220 CA ALA A 115 23.807 -2.739 -6.674 0.001 +ATOM 221 CB ALA A 115 23.243 -2.445 -7.089 0.006 +ATOM 222 CA SER A 116 24.811 -6.382 -6.860 0.001 +ATOM 223 CB SER A 116 25.136 -6.725 -7.899 0.005 +ATOM 224 CA SER A 117 28.138 -5.630 -5.181 0.004 +ATOM 225 CB SER A 117 28.774 -4.921 -5.807 0.006 +ATOM 226 CA GLY A 118 28.349 -6.143 -1.420 0.002 +ATOM 227 CA LEU A 119 27.671 -9.194 0.756 0.003 +ATOM 228 CB LEU A 119 28.373 -8.996 2.550 0.001 +ATOM 229 CA ASN A 120 25.114 -11.808 -0.276 0.004 +ATOM 230 CB ASN A 120 25.554 -13.458 -0.242 0.002 +ATOM 231 CA GLU A 121 22.026 -12.247 1.887 0.001 +ATOM 232 CB GLU A 121 20.342 -13.023 0.927 0.005 +ATOM 233 CA ASP A 122 23.638 -15.072 3.814 0.003 +ATOM 234 CB ASP A 122 23.096 -16.611 3.212 0.004 +ATOM 235 CA GLU A 123 26.790 -13.049 4.493 0.015 +ATOM 236 CB GLU A 123 27.996 -13.310 2.569 0.001 +ATOM 237 CA ILE A 124 24.558 -10.075 5.225 0.006 +ATOM 238 CB ILE A 124 23.221 -9.631 4.141 0.002 +ATOM 239 CA GLN A 125 22.864 -12.240 7.773 0.011 +ATOM 240 CB GLN A 125 21.598 -13.956 7.502 0.004 +ATOM 241 CA LYS A 126 26.303 -13.254 9.048 0.000 +ATOM 242 CB LYS A 126 28.674 -14.281 8.888 0.002 +ATOM 243 CA MET A 127 27.297 -9.598 9.306 0.005 +ATOM 244 CB MET A 127 29.353 -9.827 9.161 0.003 +ATOM 245 CA VAL A 128 24.487 -9.200 11.840 0.002 +ATOM 246 CB VAL A 128 23.087 -9.098 11.595 0.004 +ATOM 247 CA ARG A 129 25.138 -12.610 13.374 0.001 +ATOM 248 CB ARG A 129 24.342 -15.066 11.775 0.001 +ATOM 249 CA ASP A 130 28.724 -11.747 14.167 0.003 +ATOM 250 CB ASP A 130 29.668 -12.800 13.165 0.004 +ATOM 251 CA ALA A 131 28.108 -8.070 14.879 0.016 +ATOM 252 CB ALA A 131 27.759 -7.640 14.393 0.008 +ATOM 253 CA GLU A 132 25.942 -8.937 17.848 0.003 +ATOM 254 CB GLU A 132 24.004 -9.796 17.622 0.007 +ATOM 255 CA ALA A 133 28.450 -11.593 18.889 0.008 +ATOM 256 CB ALA A 133 28.663 -12.187 18.521 0.026 +ATOM 257 CA ASN A 134 31.264 -9.051 19.218 0.003 +ATOM 258 CB ASN A 134 32.007 -10.140 18.099 0.002 +ATOM 259 CA ALA A 135 29.022 -6.208 20.358 0.008 +ATOM 260 CB ALA A 135 28.311 -6.316 20.484 0.009 +ATOM 261 CA GLU A 136 31.011 -5.828 23.526 0.005 +ATOM 262 CB GLU A 136 31.366 -7.412 24.896 0.001 +ATOM 263 CA ALA A 137 34.260 -6.394 21.633 0.003 +ATOM 264 CB ALA A 137 34.392 -7.014 21.299 0.001 +ATOM 265 CA ASP A 138 33.416 -3.565 19.264 0.001 +ATOM 266 CB ASP A 138 32.812 -4.340 17.887 0.002 +ATOM 267 CA ARG A 139 32.571 -1.438 22.271 0.003 +ATOM 268 CB ARG A 139 30.616 -0.482 24.416 0.000 +ATOM 269 CA LYS A 140 36.054 -2.030 23.668 0.005 +ATOM 270 CB LYS A 140 36.423 -3.488 25.701 0.000 +ATOM 271 CA PHE A 141 37.637 -1.839 20.245 0.016 +ATOM 272 CB PHE A 141 38.073 -1.077 18.121 0.003 +ATOM 273 CA GLU A 142 36.179 1.584 19.702 0.008 +ATOM 274 CB GLU A 142 34.140 2.095 20.007 0.008 +ATOM 275 CA GLU A 143 36.858 2.432 23.357 0.006 +ATOM 276 CB GLU A 143 36.256 1.657 25.404 0.003 +ATOM 277 CA LEU A 144 40.586 2.285 22.716 0.001 +ATOM 278 CB LEU A 144 41.907 0.952 22.286 0.002 +ATOM 279 CA VAL A 145 40.140 4.211 19.461 0.001 +ATOM 280 CB VAL A 145 40.034 3.888 18.088 0.006 +ATOM 281 CA GLN A 146 38.608 7.242 21.152 0.003 +ATOM 282 CB GLN A 146 36.892 8.262 22.183 0.004 +ATOM 283 CA THR A 147 40.982 7.013 24.101 0.010 +ATOM 284 CB THR A 147 41.758 6.079 24.833 0.012 +ATOM 285 CA ARG A 148 44.128 7.019 22.004 0.005 +ATOM 286 CB ARG A 148 44.490 5.397 19.578 0.001 +ATOM 287 CA ASN A 149 42.611 9.394 19.436 0.004 +ATOM 288 CB ASN A 149 41.977 8.780 18.011 0.001 +ATOM 289 CA GLN A 150 42.399 12.029 22.201 0.001 +ATOM 290 CB GLN A 150 40.616 11.424 23.448 0.002 +ATOM 291 CA GLY A 151 46.068 11.452 23.040 0.001 +ATOM 292 CA ASP A 152 47.097 11.974 19.449 0.000 +ATOM 293 CB ASP A 152 47.234 11.678 17.766 0.005 +ATOM 294 CA HIS A 153 45.342 15.355 19.681 0.003 +ATOM 295 CB HIS A 153 44.091 16.959 20.201 0.001 +ATOM 296 CA LEU A 154 47.158 15.886 22.980 0.002 +ATOM 297 CB LEU A 154 47.001 15.345 24.825 0.001 +ATOM 298 CA LEU A 155 50.419 14.785 21.425 0.004 +ATOM 299 CB LEU A 155 51.664 13.426 20.901 0.001 +ATOM 300 CA HIS A 156 49.781 16.968 18.383 0.004 +ATOM 301 CB HIS A 156 49.447 17.257 16.318 0.002 +ATOM 302 CA SER A 157 48.544 19.912 20.405 0.002 +ATOM 303 CB SER A 157 47.419 19.882 20.643 0.002 +ATOM 304 CA THR A 158 51.317 19.723 22.968 0.005 +ATOM 305 CB THR A 158 51.709 19.805 24.273 0.004 +ATOM 306 CA ARG A 159 54.134 19.043 20.472 0.005 +ATOM 307 CB ARG A 159 55.253 16.248 19.796 0.000 +ATOM 308 CA LYS A 160 53.678 22.344 18.710 0.002 +ATOM 309 CB LYS A 160 51.517 23.089 18.194 0.006 +ATOM 310 CA GLN A 161 52.314 24.036 21.855 0.004 +ATOM 311 CB GLN A 161 50.281 23.873 22.779 0.003 +ATOM 312 CA VAL A 162 55.611 23.885 23.712 0.013 +ATOM 313 CB VAL A 162 56.351 22.687 23.897 0.001 +ATOM 314 CA GLU A 163 57.441 24.849 20.562 0.022 +ATOM 315 CB GLU A 163 57.215 24.835 18.408 0.007 +ATOM 316 CA GLU A 164 55.340 27.974 20.353 0.003 +ATOM 317 CB GLU A 164 53.290 28.621 19.925 0.004 +ATOM 318 CA ALA A 165 56.176 28.679 23.991 0.005 +ATOM 319 CB ALA A 165 55.987 28.263 24.557 0.004 +ATOM 320 CA GLY A 166 59.917 28.557 23.230 0.002 +ATOM 321 CA ASP A 167 61.718 30.784 25.720 0.004 +ATOM 322 CB ASP A 167 63.067 31.299 24.873 0.009 +ATOM 323 CA LYS A 168 58.447 31.365 27.565 0.001 +ATOM 324 CB LYS A 168 56.598 32.655 26.356 0.001 +ATOM 325 CA LEU A 169 58.492 27.838 28.965 0.001 +ATOM 326 CB LEU A 169 57.809 26.105 28.389 0.005 +ATOM 327 CA PRO A 170 60.569 26.815 31.984 0.000 +ATOM 328 CB PRO A 170 59.568 27.385 32.648 0.001 +ATOM 329 CA ALA A 171 63.342 24.330 31.225 0.003 +ATOM 330 CB ALA A 171 64.057 24.501 31.300 0.005 +ATOM 331 CA ASP A 172 62.314 22.226 34.204 0.002 +ATOM 332 CB ASP A 172 62.952 22.680 35.761 0.003 +ATOM 333 CA ASP A 173 58.805 22.276 32.768 0.001 +ATOM 334 CB ASP A 173 57.960 23.567 33.548 0.005 +ATOM 335 CA LYS A 174 60.064 21.669 29.243 0.001 +ATOM 336 CB LYS A 174 61.176 22.121 26.973 0.001 +ATOM 337 CA THR A 175 62.071 18.603 30.292 0.001 +ATOM 338 CB THR A 175 63.255 18.594 31.026 0.001 +ATOM 339 CA ALA A 176 59.196 16.876 32.034 0.002 +ATOM 340 CB ALA A 176 58.858 17.057 32.654 0.003 +ATOM 341 CA ILE A 177 56.874 17.562 29.112 0.003 +ATOM 342 CB ILE A 177 56.269 19.008 29.893 0.003 +ATOM 343 CA GLU A 178 59.335 16.238 26.552 0.006 +ATOM 344 CB GLU A 178 60.344 17.799 25.262 0.001 +ATOM 345 CA SER A 179 59.666 13.002 28.517 0.015 +ATOM 346 CB SER A 179 60.451 13.049 29.369 0.000 +ATOM 347 CA ALA A 180 55.878 12.783 28.792 0.004 +ATOM 348 CB ALA A 180 55.471 13.215 29.223 0.006 +ATOM 349 CA LEU A 181 55.497 13.440 25.068 0.001 +ATOM 350 CB LEU A 181 55.145 15.248 24.486 0.001 +ATOM 351 CA THR A 182 57.976 10.709 24.237 0.001 +ATOM 352 CB THR A 182 59.374 10.706 24.263 0.001 +ATOM 353 CA ALA A 183 56.215 8.265 26.538 0.002 +ATOM 354 CB ALA A 183 56.161 8.338 27.276 0.001 +ATOM 355 CA LEU A 184 52.883 9.212 24.972 0.001 +ATOM 356 CB LEU A 184 51.294 10.287 24.932 0.001 +ATOM 357 CA GLU A 185 54.309 8.665 21.526 0.003 +ATOM 358 CB GLU A 185 55.554 9.414 19.786 0.002 +ATOM 359 CA THR A 186 55.443 5.245 22.661 0.001 +ATOM 360 CB THR A 186 56.571 4.816 23.324 0.001 +ATOM 361 CA ALA A 187 52.107 4.687 24.379 0.000 +ATOM 362 CB ALA A 187 51.849 5.061 24.979 0.004 +ATOM 363 CA LEU A 188 50.343 5.598 21.171 0.003 +ATOM 364 CB LEU A 188 49.610 7.374 21.000 0.003 +ATOM 365 CA LYS A 189 52.216 2.838 19.335 0.003 +ATOM 366 CB LYS A 189 54.297 3.786 18.280 0.001 +ATOM 367 CA GLY A 190 50.516 -0.001 21.202 0.000 +ATOM 368 CA GLU A 191 47.171 -1.495 22.279 0.001 +ATOM 369 CB GLU A 191 46.648 -2.267 20.250 0.001 +ATOM 370 CA ASP A 192 46.900 -0.770 26.017 0.002 +ATOM 371 CB ASP A 192 47.585 -1.060 27.554 0.001 +ATOM 372 CA LYS A 193 44.345 1.990 26.682 0.001 +ATOM 373 CB LYS A 193 41.866 2.329 27.295 0.002 +ATOM 374 CA ALA A 194 45.324 2.186 30.333 0.004 +ATOM 375 CB ALA A 194 45.319 1.606 30.807 0.007 +ATOM 376 CA ALA A 195 48.911 2.887 29.311 0.004 +ATOM 377 CB ALA A 195 49.350 2.417 28.950 0.008 +ATOM 378 CA ILE A 196 47.719 5.584 26.924 0.002 +ATOM 379 CB ILE A 196 47.244 4.960 25.350 0.000 +ATOM 380 CA GLU A 197 45.444 6.971 29.590 0.003 +ATOM 381 CB GLU A 197 43.413 5.972 29.888 0.005 +ATOM 382 CA ALA A 198 48.191 6.450 32.145 0.003 +ATOM 383 CB ALA A 198 48.498 5.803 32.226 0.006 +ATOM 384 CA LYS A 199 50.642 8.473 30.084 0.001 +ATOM 385 CB LYS A 199 52.460 7.106 28.984 0.007 +ATOM 386 CA MET A 200 47.997 10.990 29.117 0.000 +ATOM 387 CB MET A 200 46.443 10.568 27.665 0.004 +ATOM 388 CA GLN A 201 47.567 11.908 32.755 0.000 +ATOM 389 CB GLN A 201 47.000 10.620 34.487 0.003 +ATOM 390 CA GLU A 202 51.360 12.057 33.072 0.001 +ATOM 391 CB GLU A 202 53.481 11.348 32.813 0.001 +ATOM 392 CA LEU A 203 51.235 14.681 30.358 0.002 +ATOM 393 CB LEU A 203 51.249 14.654 28.430 0.004 +ATOM 394 CA ALA A 204 48.360 16.324 32.215 0.004 +ATOM 395 CB ALA A 204 47.671 16.019 32.257 0.002 +ATOM 396 CA GLN A 205 50.383 16.060 35.417 0.001 +ATOM 397 CB GLN A 205 49.708 14.325 36.674 0.001 +ATOM 398 CA VAL A 206 53.101 18.290 33.990 0.021 +ATOM 399 CB VAL A 206 53.866 17.195 33.574 0.010 +ATOM 400 CA SER A 207 51.858 20.782 31.385 0.009 +ATOM 401 CB SER A 207 51.622 19.983 30.583 0.005 +ATOM 402 CA GLN A 208 50.229 23.120 33.890 0.002 +ATOM 403 CB GLN A 208 49.427 23.336 36.010 0.001 +ATOM 404 CA LYS A 209 52.648 25.967 33.133 0.001 +ATOM 405 CB LYS A 209 54.023 28.086 33.303 0.000 +ATOM 406 CA LEU A 210 52.455 25.304 29.406 0.001 +ATOM 407 CB LEU A 210 52.489 24.571 27.611 0.001 +ATOM 408 CA MET A 211 48.679 25.388 29.516 0.003 +ATOM 409 CB MET A 211 48.152 23.407 28.988 0.005 +ATOM 410 CA GLU A 212 48.893 28.750 31.295 0.007 +ATOM 411 CB GLU A 212 50.292 30.022 32.594 0.003 +ATOM 412 CA ILE A 213 51.214 29.948 28.549 0.014 +ATOM 413 CB ILE A 213 52.966 29.920 28.891 0.001 +ATOM 414 CA ALA A 214 49.180 28.085 25.920 0.004 +ATOM 415 CB ALA A 214 49.080 27.335 25.870 0.016 +ATOM 416 CA GLN A 215 45.963 29.815 27.034 0.003 +ATOM 417 CB GLN A 215 44.653 30.795 28.587 0.001 +TER +ATOM 418 CA ASN B 1 36.050 16.389 13.515 0.003 +ATOM 419 CB ASN B 1 35.915 17.904 14.216 0.002 +ATOM 420 CA ARG B 2 36.891 12.836 12.442 0.005 +ATOM 421 CB ARG B 2 35.908 10.439 14.016 0.001 +ATOM 422 CA LEU B 3 40.218 12.367 10.680 0.002 +ATOM 423 CB LEU B 3 41.241 13.610 11.790 0.002 +ATOM 424 CA LEU B 4 40.422 9.591 8.088 0.004 +ATOM 425 CB LEU B 4 38.751 9.094 8.848 0.018 +ATOM 426 CA LEU B 5 43.901 8.688 6.914 0.001 +ATOM 427 CB LEU B 5 44.735 7.371 8.087 0.005 +ATOM 428 CA THR B 6 46.317 8.453 3.939 0.002 +ATOM 429 CB THR B 6 47.290 9.366 3.503 0.003 +ATOM 430 CA GLY B 7 47.370 5.404 1.878 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL +REMARK time 10.00 ENERGY -3.74675E+02 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 151 1 15 +HELIX 3 H3 ASP 152 LYS 160 1 8 +HELIX 4 H4 ASP 173 GLY 190 1 17 +HELIX 5 H5 LYS 193 GLN 208 1 15 +HELIX 6 H6 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 GLY 12 0 +SHEET 2 B2 2 LEU 53 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 SER 35 0 +SHEET 2 B4 2 THR 87 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 49 HIS 51 0 +SHEET 2 B5 2 GLN 68 ASN 70 -1 N ASN 70 O SER 49 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 PHE 88 ILE 90 0 +SHEET 2 B7 2 LEU 96 VAL 98 -1 N VAL 98 O PHE 88 +SHEET 1 B8 2 GLY 94 SER 99 0 +SHEET 2 B8 2 LYS 110 ALA 115 -1 N ALA 115 O GLY 94 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.002 +ATOM 2 CB VAL A 1 2.631 0.783 -0.153 0.007 +ATOM 3 CA LEU A 2 3.802 -3.784 0.000 0.001 +ATOM 4 CB LEU A 2 3.097 -5.225 -1.143 0.007 +ATOM 5 CA LEU A 3 7.571 -3.803 0.044 0.003 +ATOM 6 CB LEU A 3 8.182 -4.564 -1.496 0.004 +ATOM 7 CA LEU A 4 10.203 -1.082 0.268 0.007 +ATOM 8 CB LEU A 4 9.914 -0.021 1.895 0.000 +ATOM 9 CA ASP A 5 13.680 -1.366 -1.281 0.009 +ATOM 10 CB ASP A 5 13.487 -0.792 -2.891 0.004 +ATOM 11 CA VAL A 6 16.131 -1.018 1.598 0.005 +ATOM 12 CB VAL A 6 15.348 -1.517 2.659 0.005 +ATOM 13 CA THR A 7 19.877 -1.093 2.274 0.001 +ATOM 14 CB THR A 7 20.488 0.014 2.884 0.001 +ATOM 15 CA PRO A 8 20.326 -4.217 4.397 0.003 +ATOM 16 CB PRO A 8 20.842 -4.774 3.251 0.000 +ATOM 17 CA LEU A 9 23.709 -3.304 5.913 0.002 +ATOM 18 CB LEU A 9 24.812 -4.885 6.101 0.001 +ATOM 19 CA SER A 10 25.441 -0.107 6.946 0.002 +ATOM 20 CB SER A 10 25.478 -0.019 8.063 0.003 +ATOM 21 CA LEU A 11 27.437 1.753 4.279 0.001 +ATOM 22 CB LEU A 11 26.449 1.426 2.656 0.007 +ATOM 23 CA GLY A 12 30.786 3.082 5.437 0.003 +ATOM 24 CA ILE A 13 34.182 4.838 5.666 0.004 +ATOM 25 CB ILE A 13 33.544 6.148 6.675 0.005 +ATOM 26 CA GLU A 14 37.480 4.292 7.512 0.001 +ATOM 27 CB GLU A 14 39.202 2.779 7.588 0.007 +ATOM 28 CA THR A 15 38.978 5.594 10.701 0.003 +ATOM 29 CB THR A 15 38.788 5.730 12.013 0.001 +ATOM 30 CA MET A 16 42.419 6.745 11.942 0.008 +ATOM 31 CB MET A 16 42.913 8.613 12.910 0.002 +ATOM 32 CA GLY A 17 43.019 3.514 13.868 0.002 +ATOM 33 CA GLY A 18 40.533 1.162 12.295 0.003 +ATOM 34 CA VAL A 19 36.879 2.166 12.813 0.003 +ATOM 35 CB VAL A 19 36.302 2.851 13.909 0.006 +ATOM 36 CA MET A 20 34.268 2.346 10.034 0.004 +ATOM 37 CB MET A 20 32.374 1.453 9.366 0.004 +ATOM 38 CA THR A 21 32.003 5.292 10.838 0.002 +ATOM 39 CB THR A 21 31.113 5.969 11.625 0.006 +ATOM 40 CA THR A 22 28.784 4.808 8.860 0.009 +ATOM 41 CB THR A 22 27.692 4.251 9.502 0.005 +ATOM 42 CA LEU A 23 27.235 7.330 6.467 0.012 +ATOM 43 CB LEU A 23 28.743 8.322 5.767 0.001 +ATOM 44 CA ILE A 24 24.401 4.979 5.586 0.003 +ATOM 45 CB ILE A 24 23.866 5.368 3.939 0.001 +ATOM 46 CA ALA A 25 22.487 3.160 8.335 0.001 +ATOM 47 CB ALA A 25 22.169 3.576 8.866 0.023 +ATOM 48 CA LYS A 26 20.785 -0.221 8.657 0.001 +ATOM 49 CB LYS A 26 20.758 -2.386 10.019 0.001 +ATOM 50 CA ASN A 27 17.479 -0.814 6.952 0.001 +ATOM 51 CB ASN A 27 17.184 -2.121 7.961 0.001 +ATOM 52 CA THR A 28 17.487 2.612 5.336 0.003 +ATOM 53 CB THR A 28 18.463 3.563 5.579 0.002 +ATOM 54 CA THR A 29 15.226 3.318 2.367 0.000 +ATOM 55 CB THR A 29 13.879 3.516 2.655 0.001 +ATOM 56 CA ILE A 30 16.809 3.815 -1.084 0.004 +ATOM 57 CB ILE A 30 17.793 2.458 -1.722 0.004 +ATOM 58 CA PRO A 31 16.748 7.202 -2.773 0.008 +ATOM 59 CB PRO A 31 15.775 6.954 -3.676 0.007 +ATOM 60 CA THR A 32 19.296 8.354 -0.166 0.000 +ATOM 61 CB THR A 32 19.405 7.556 0.957 0.000 +ATOM 62 CA LYS A 33 21.852 11.163 -0.111 0.000 +ATOM 63 CB LYS A 33 22.772 12.916 -1.705 0.001 +ATOM 64 CA HIS A 34 23.913 11.334 3.103 0.005 +ATOM 65 CB HIS A 34 22.474 10.162 4.127 0.002 +ATOM 66 CA SER A 35 26.899 13.482 4.080 0.006 +ATOM 67 CB SER A 35 26.697 14.222 3.256 0.008 +ATOM 68 CA GLN A 36 29.834 13.869 6.488 0.009 +ATOM 69 CB GLN A 36 30.093 12.755 8.451 0.010 +ATOM 70 CA VAL A 37 32.677 16.285 7.189 0.001 +ATOM 71 CB VAL A 37 32.969 17.636 7.203 0.002 +ATOM 72 CA PHE A 38 35.918 14.424 8.024 0.003 +ATOM 73 CB PHE A 38 34.799 12.629 7.072 0.004 +ATOM 74 CA SER A 39 39.488 15.755 7.875 0.001 +ATOM 75 CB SER A 39 39.843 16.819 7.991 0.004 +ATOM 76 CA THR A 40 43.086 14.727 7.119 0.001 +ATOM 77 CB THR A 40 44.003 15.653 6.587 0.006 +ATOM 78 CA ALA A 41 45.062 13.415 10.095 0.007 +ATOM 79 CB ALA A 41 44.991 12.687 10.077 0.008 +ATOM 80 CA GLU A 42 48.479 14.894 9.589 0.004 +ATOM 81 CB GLU A 42 49.818 13.491 8.738 0.013 +ATOM 82 CA ASP A 43 50.585 18.014 9.056 0.001 +ATOM 83 CB ASP A 43 50.633 18.598 10.686 0.000 +ATOM 84 CA ASN A 44 50.792 18.328 5.285 0.002 +ATOM 85 CB ASN A 44 52.103 19.016 4.560 0.004 +ATOM 86 CA GLN A 45 48.644 15.270 4.522 0.003 +ATOM 87 CB GLN A 45 47.467 13.474 5.206 0.001 +ATOM 88 CA SER A 46 49.090 15.667 0.791 0.003 +ATOM 89 CB SER A 46 49.634 15.702 -0.204 0.006 +ATOM 90 CA ALA A 47 46.275 13.472 -0.462 0.002 +ATOM 91 CB ALA A 47 46.434 13.683 -1.164 0.011 +ATOM 92 CA VAL A 48 45.402 9.772 -0.574 0.005 +ATOM 93 CB VAL A 48 44.761 10.311 0.571 0.002 +ATOM 94 CA SER A 49 42.713 7.543 0.873 0.007 +ATOM 95 CB SER A 49 43.213 6.658 1.403 0.014 +ATOM 96 CA ILE A 50 39.147 6.248 0.941 0.002 +ATOM 97 CB ILE A 50 38.024 7.512 0.474 0.007 +ATOM 98 CA HIS A 51 38.074 2.610 1.588 0.003 +ATOM 99 CB HIS A 51 38.631 0.831 2.704 0.002 +ATOM 100 CA VAL A 52 34.357 1.849 1.409 0.001 +ATOM 101 CB VAL A 52 33.397 2.413 0.631 0.002 +ATOM 102 CA LEU A 53 32.779 -0.722 3.737 0.003 +ATOM 103 CB LEU A 53 34.266 -1.307 4.836 0.001 +ATOM 104 CA GLN A 54 29.411 -2.393 3.818 0.001 +ATOM 105 CB GLN A 54 27.978 -3.883 2.857 0.001 +ATOM 106 CA GLY A 55 28.598 -2.988 7.457 0.009 +ATOM 107 CA GLU A 56 27.916 -3.757 11.114 0.000 +ATOM 108 CB GLU A 56 25.700 -3.441 11.013 0.001 +ATOM 109 CA ARG A 57 31.403 -4.038 12.504 0.001 +ATOM 110 CB ARG A 57 32.303 -6.692 13.678 0.002 +ATOM 111 CA LYS A 58 33.175 -1.132 14.201 0.004 +ATOM 112 CB LYS A 58 31.317 -1.064 15.907 0.005 +ATOM 113 CA ARG A 59 36.541 -2.698 13.296 0.001 +ATOM 114 CB ARG A 59 38.687 -4.333 14.759 0.001 +ATOM 115 CA ALA A 60 36.750 -1.720 9.636 0.006 +ATOM 116 CB ALA A 60 37.149 -1.168 9.414 0.005 +ATOM 117 CA ALA A 61 38.693 -4.858 8.807 0.003 +ATOM 118 CB ALA A 61 39.349 -4.804 9.160 0.019 +ATOM 119 CA ASP A 62 35.725 -6.920 9.988 0.002 +ATOM 120 CB ASP A 62 36.151 -7.093 11.641 0.000 +ATOM 121 CA ASN A 63 33.447 -5.213 7.479 0.003 +ATOM 122 CB ASN A 63 32.781 -3.925 8.353 0.007 +ATOM 123 CA LYS A 64 33.295 -5.993 3.747 0.003 +ATOM 124 CB LYS A 64 32.427 -7.004 1.601 0.002 +ATOM 125 CA SER A 65 35.455 -3.629 1.716 0.005 +ATOM 126 CB SER A 65 36.559 -3.617 1.382 0.002 +ATOM 127 CA LEU A 66 33.503 -2.540 -1.358 0.006 +ATOM 128 CB LEU A 66 31.672 -2.523 -0.716 0.001 +ATOM 129 CA GLY A 67 36.341 -0.573 -2.905 0.002 +ATOM 130 CA GLN A 68 39.135 2.011 -2.653 0.004 +ATOM 131 CB GLN A 68 40.930 2.041 -1.310 0.002 +ATOM 132 CA PHE A 69 39.407 5.732 -3.335 0.000 +ATOM 133 CB PHE A 69 37.788 7.212 -4.009 0.001 +ATOM 134 CA ASN A 70 41.967 8.547 -3.651 0.000 +ATOM 135 CB ASN A 70 43.368 7.696 -3.318 0.004 +ATOM 136 CA LEU A 71 41.422 12.261 -4.066 0.001 +ATOM 137 CB LEU A 71 40.552 13.872 -3.390 0.003 +ATOM 138 CA ASP A 72 44.767 14.117 -4.182 0.004 +ATOM 139 CB ASP A 72 45.600 13.667 -5.632 0.003 +ATOM 140 CA GLY A 73 46.120 17.683 -4.206 0.007 +ATOM 141 CA ILE A 74 45.474 19.175 -0.779 0.005 +ATOM 142 CB ILE A 74 46.270 18.613 0.696 0.001 +ATOM 143 CA ASN A 75 47.055 22.592 -0.098 0.000 +ATOM 144 CB ASN A 75 46.316 23.241 -1.469 0.010 +ATOM 145 CA PRO A 76 49.350 22.323 2.863 0.002 +ATOM 146 CB PRO A 76 50.144 22.933 1.985 0.001 +ATOM 147 CA ALA A 77 47.382 22.737 6.069 0.002 +ATOM 148 CB ALA A 77 46.658 22.728 5.912 0.023 +ATOM 149 CA PRO A 78 47.614 21.781 9.757 0.006 +ATOM 150 CB PRO A 78 47.378 23.069 9.858 0.005 +ATOM 151 CA ARG A 79 45.896 18.659 11.031 0.001 +ATOM 152 CB ARG A 79 45.888 16.617 13.317 0.001 +ATOM 153 CA GLY A 80 42.121 18.609 11.187 0.004 +ATOM 154 CA MET A 81 41.518 21.707 9.075 0.000 +ATOM 155 CB MET A 81 42.584 23.458 9.734 0.003 +ATOM 156 CA PRO A 82 40.847 20.475 5.486 0.004 +ATOM 157 CB PRO A 82 42.183 20.303 5.473 0.006 +ATOM 158 CA GLN A 83 37.171 19.649 5.444 0.002 +ATOM 159 CB GLN A 83 36.399 21.764 5.183 0.007 +ATOM 160 CA ILE A 84 36.628 17.657 2.255 0.010 +ATOM 161 CB ILE A 84 37.932 16.509 1.888 0.009 +ATOM 162 CA GLU A 85 32.946 16.861 1.662 0.012 +ATOM 163 CB GLU A 85 30.929 17.751 1.127 0.002 +ATOM 164 CA VAL A 86 31.303 13.449 1.324 0.000 +ATOM 165 CB VAL A 86 31.896 12.259 0.882 0.003 +ATOM 166 CA THR A 87 28.085 12.056 -0.130 0.004 +ATOM 167 CB THR A 87 27.401 12.966 -0.881 0.002 +ATOM 168 CA PHE A 88 27.087 8.419 -0.007 0.013 +ATOM 169 CB PHE A 88 28.619 6.964 1.017 0.004 +ATOM 170 CA ASP A 89 24.365 8.537 -2.653 0.014 +ATOM 171 CB ASP A 89 23.767 9.557 -3.845 0.011 +ATOM 172 CA ILE A 90 22.204 5.525 -3.492 0.012 +ATOM 173 CB ILE A 90 22.299 4.201 -2.332 0.003 +ATOM 174 CA ASP A 91 19.955 6.002 -6.505 0.003 +ATOM 175 CB ASP A 91 20.763 5.520 -7.970 0.003 +ATOM 176 CA ALA A 92 16.682 4.327 -7.455 0.004 +ATOM 177 CB ALA A 92 16.147 4.648 -7.897 0.010 +ATOM 178 CA ASP A 93 18.487 1.628 -9.453 0.012 +ATOM 179 CB ASP A 93 18.580 2.264 -11.061 0.001 +ATOM 180 CA GLY A 94 20.468 0.536 -6.397 0.001 +ATOM 181 CA ILE A 95 23.566 2.452 -7.442 0.002 +ATOM 182 CB ILE A 95 23.861 2.255 -9.188 0.002 +ATOM 183 CA LEU A 96 26.069 3.520 -4.780 0.006 +ATOM 184 CB LEU A 96 27.028 3.419 -3.095 0.006 +ATOM 185 CA HIS A 97 27.920 6.696 -5.772 0.005 +ATOM 186 CB HIS A 97 26.754 7.018 -7.567 0.002 +ATOM 187 CA VAL A 98 30.770 8.089 -3.677 0.008 +ATOM 188 CB VAL A 98 31.580 7.463 -2.717 0.004 +ATOM 189 CA SER A 99 32.290 11.554 -4.020 0.003 +ATOM 190 CB SER A 99 31.669 12.268 -4.664 0.002 +ATOM 191 CA ALA A 100 35.120 13.853 -2.952 0.001 +ATOM 192 CB ALA A 100 35.657 14.014 -3.398 0.008 +ATOM 193 CA LYS A 101 35.373 17.571 -2.195 0.000 +ATOM 194 CB LYS A 101 33.379 18.654 -3.357 0.001 +ATOM 195 CA ASP A 102 36.148 21.282 -2.635 0.001 +ATOM 196 CB ASP A 102 36.934 22.786 -2.893 0.002 +ATOM 197 CA LYS A 103 35.865 23.555 0.367 0.001 +ATOM 198 CB LYS A 103 34.094 22.148 1.463 0.000 +ATOM 199 CA ASN A 104 39.348 24.679 -0.606 0.003 +ATOM 200 CB ASN A 104 41.055 24.971 -0.543 0.004 +ATOM 201 CA SER A 105 40.607 23.301 -3.926 0.002 +ATOM 202 CB SER A 105 41.304 22.816 -4.665 0.012 +ATOM 203 CA GLY A 106 37.973 22.274 -6.440 0.010 +ATOM 204 CA LYS A 107 38.890 18.584 -6.544 0.004 +ATOM 205 CB LYS A 107 41.362 18.816 -7.145 0.003 +ATOM 206 CA GLU A 108 36.310 15.908 -7.290 0.000 +ATOM 207 CB GLU A 108 34.138 15.390 -6.962 0.003 +ATOM 208 CA GLN A 109 36.943 12.179 -7.048 0.001 +ATOM 209 CB GLN A 109 38.888 11.616 -7.885 0.002 +ATOM 210 CA LYS A 110 34.253 9.598 -7.856 0.002 +ATOM 211 CB LYS A 110 31.919 10.510 -8.402 0.002 +ATOM 212 CA ILE A 111 33.577 5.929 -7.051 0.001 +ATOM 213 CB ILE A 111 34.154 4.844 -5.771 0.003 +ATOM 214 CA THR A 112 30.504 4.130 -8.392 0.001 +ATOM 215 CB THR A 112 29.805 4.677 -9.471 0.001 +ATOM 216 CA ILE A 113 29.384 0.692 -7.209 0.003 +ATOM 217 CB ILE A 113 30.171 0.668 -5.604 0.002 +ATOM 218 CA LYS A 114 26.828 -1.625 -8.735 0.000 +ATOM 219 CB LYS A 114 28.034 -3.294 -10.279 0.002 +ATOM 220 CA ALA A 115 23.816 -2.701 -6.681 0.003 +ATOM 221 CB ALA A 115 23.253 -2.412 -7.096 0.035 +ATOM 222 CA SER A 116 24.822 -6.346 -6.886 0.007 +ATOM 223 CB SER A 116 25.139 -6.684 -7.929 0.005 +ATOM 224 CA SER A 117 28.142 -5.606 -5.200 0.007 +ATOM 225 CB SER A 117 28.775 -4.887 -5.826 0.039 +ATOM 226 CA GLY A 118 28.355 -6.136 -1.437 0.003 +ATOM 227 CA LEU A 119 27.675 -9.193 0.712 0.003 +ATOM 228 CB LEU A 119 28.379 -9.001 2.515 0.002 +ATOM 229 CA ASN A 120 25.118 -11.797 -0.316 0.003 +ATOM 230 CB ASN A 120 25.565 -13.452 -0.297 0.001 +ATOM 231 CA GLU A 121 22.035 -12.248 1.834 0.003 +ATOM 232 CB GLU A 121 20.352 -13.019 0.875 0.012 +ATOM 233 CA ASP A 122 23.651 -15.093 3.750 0.007 +ATOM 234 CB ASP A 122 23.108 -16.625 3.137 0.007 +ATOM 235 CA GLU A 123 26.788 -13.063 4.445 0.003 +ATOM 236 CB GLU A 123 28.002 -13.319 2.513 0.001 +ATOM 237 CA ILE A 124 24.558 -10.091 5.190 0.009 +ATOM 238 CB ILE A 124 23.231 -9.646 4.105 0.002 +ATOM 239 CA GLN A 125 22.876 -12.288 7.710 0.010 +ATOM 240 CB GLN A 125 21.606 -13.987 7.436 0.003 +ATOM 241 CA LYS A 126 26.303 -13.295 8.997 0.005 +ATOM 242 CB LYS A 126 28.678 -14.317 8.827 0.003 +ATOM 243 CA MET A 127 27.313 -9.639 9.257 0.004 +ATOM 244 CB MET A 127 29.363 -9.861 9.119 0.004 +ATOM 245 CA VAL A 128 24.494 -9.247 11.804 0.003 +ATOM 246 CB VAL A 128 23.096 -9.153 11.555 0.008 +ATOM 247 CA ARG A 129 25.149 -12.669 13.326 0.001 +ATOM 248 CB ARG A 129 24.352 -15.116 11.711 0.001 +ATOM 249 CA ASP A 130 28.732 -11.809 14.118 0.003 +ATOM 250 CB ASP A 130 29.671 -12.861 13.110 0.002 +ATOM 251 CA ALA A 131 28.111 -8.138 14.838 0.002 +ATOM 252 CB ALA A 131 27.774 -7.702 14.368 0.004 +ATOM 253 CA GLU A 132 25.939 -9.030 17.811 0.002 +ATOM 254 CB GLU A 132 24.019 -9.875 17.583 0.001 +ATOM 255 CA ALA A 133 28.462 -11.669 18.842 0.007 +ATOM 256 CB ALA A 133 28.669 -12.256 18.463 0.008 +ATOM 257 CA ASN A 134 31.272 -9.132 19.181 0.003 +ATOM 258 CB ASN A 134 32.018 -10.224 18.059 0.003 +ATOM 259 CA ALA A 135 29.027 -6.301 20.336 0.003 +ATOM 260 CB ALA A 135 28.327 -6.407 20.462 0.002 +ATOM 261 CA GLU A 136 31.021 -5.944 23.515 0.004 +ATOM 262 CB GLU A 136 31.374 -7.527 24.873 0.000 +ATOM 263 CA ALA A 137 34.267 -6.488 21.613 0.004 +ATOM 264 CB ALA A 137 34.400 -7.111 21.273 0.004 +ATOM 265 CA ASP A 138 33.431 -3.663 19.258 0.001 +ATOM 266 CB ASP A 138 32.824 -4.422 17.872 0.014 +ATOM 267 CA ARG A 139 32.575 -1.532 22.267 0.001 +ATOM 268 CB ARG A 139 30.622 -0.595 24.421 0.003 +ATOM 269 CA LYS A 140 36.056 -2.139 23.672 0.000 +ATOM 270 CB LYS A 140 36.431 -3.608 25.690 0.000 +ATOM 271 CA PHE A 141 37.639 -1.933 20.245 0.005 +ATOM 272 CB PHE A 141 38.076 -1.160 18.124 0.001 +ATOM 273 CA GLU A 142 36.173 1.492 19.715 0.003 +ATOM 274 CB GLU A 142 34.154 2.004 20.019 0.004 +ATOM 275 CA GLU A 143 36.867 2.330 23.371 0.001 +ATOM 276 CB GLU A 143 36.261 1.535 25.418 0.003 +ATOM 277 CA LEU A 144 40.596 2.185 22.729 0.001 +ATOM 278 CB LEU A 144 41.919 0.851 22.297 0.006 +ATOM 279 CA VAL A 145 40.149 4.122 19.491 0.001 +ATOM 280 CB VAL A 145 40.047 3.808 18.119 0.006 +ATOM 281 CA GLN A 146 38.615 7.145 21.196 0.004 +ATOM 282 CB GLN A 146 36.900 8.163 22.235 0.002 +ATOM 283 CA THR A 147 40.990 6.907 24.133 0.005 +ATOM 284 CB THR A 147 41.775 5.967 24.865 0.000 +ATOM 285 CA ARG A 148 44.133 6.917 22.038 0.005 +ATOM 286 CB ARG A 148 44.496 5.306 19.611 0.002 +ATOM 287 CA ASN A 149 42.620 9.304 19.487 0.000 +ATOM 288 CB ASN A 149 41.984 8.694 18.060 0.001 +ATOM 289 CA GLN A 150 42.416 11.923 22.262 0.000 +ATOM 290 CB GLN A 150 40.627 11.312 23.510 0.002 +ATOM 291 CA GLY A 151 46.070 11.351 23.105 0.004 +ATOM 292 CA ASP A 152 47.106 11.886 19.514 0.003 +ATOM 293 CB ASP A 152 47.244 11.599 17.823 0.013 +ATOM 294 CA HIS A 153 45.348 15.265 19.762 0.003 +ATOM 295 CB HIS A 153 44.100 16.868 20.291 0.004 +ATOM 296 CA LEU A 154 47.166 15.787 23.060 0.004 +ATOM 297 CB LEU A 154 47.012 15.231 24.907 0.009 +ATOM 298 CA LEU A 155 50.425 14.690 21.508 0.001 +ATOM 299 CB LEU A 155 51.669 13.330 20.975 0.007 +ATOM 300 CA HIS A 156 49.783 16.885 18.476 0.001 +ATOM 301 CB HIS A 156 49.452 17.180 16.407 0.001 +ATOM 302 CA SER A 157 48.546 19.822 20.509 0.000 +ATOM 303 CB SER A 157 47.426 19.784 20.748 0.006 +ATOM 304 CA THR A 158 51.324 19.619 23.069 0.003 +ATOM 305 CB THR A 158 51.715 19.686 24.376 0.009 +ATOM 306 CA ARG A 159 54.145 18.957 20.570 0.000 +ATOM 307 CB ARG A 159 55.260 16.160 19.882 0.002 +ATOM 308 CA LYS A 160 53.679 22.255 18.823 0.002 +ATOM 309 CB LYS A 160 51.530 23.006 18.315 0.001 +ATOM 310 CA GLN A 161 52.327 23.932 21.982 0.001 +ATOM 311 CB GLN A 161 50.293 23.769 22.903 0.004 +ATOM 312 CA VAL A 162 55.623 23.785 23.825 0.002 +ATOM 313 CB VAL A 162 56.363 22.577 24.013 0.003 +ATOM 314 CA GLU A 163 57.443 24.750 20.679 0.000 +ATOM 315 CB GLU A 163 57.223 24.749 18.542 0.003 +ATOM 316 CA GLU A 164 55.334 27.873 20.494 0.003 +ATOM 317 CB GLU A 164 53.296 28.526 20.073 0.001 +ATOM 318 CA ALA A 165 56.193 28.570 24.142 0.003 +ATOM 319 CB ALA A 165 55.996 28.142 24.703 0.010 +ATOM 320 CA GLY A 166 59.926 28.439 23.371 0.004 +ATOM 321 CA ASP A 167 61.724 30.666 25.878 0.009 +ATOM 322 CB ASP A 167 63.076 31.184 25.021 0.002 +ATOM 323 CA LYS A 168 58.455 31.232 27.731 0.005 +ATOM 324 CB LYS A 168 56.605 32.530 26.520 0.002 +ATOM 325 CA LEU A 169 58.496 27.703 29.100 0.001 +ATOM 326 CB LEU A 169 57.814 25.978 28.521 0.006 +ATOM 327 CA PRO A 170 60.583 26.662 32.122 0.002 +ATOM 328 CB PRO A 170 59.575 27.229 32.787 0.009 +ATOM 329 CA ALA A 171 63.345 24.187 31.346 0.001 +ATOM 330 CB ALA A 171 64.060 24.357 31.421 0.001 +ATOM 331 CA ASP A 172 62.319 22.058 34.316 0.006 +ATOM 332 CB ASP A 172 62.958 22.508 35.872 0.001 +ATOM 333 CA ASP A 173 58.815 22.123 32.887 0.006 +ATOM 334 CB ASP A 173 57.966 23.410 33.675 0.003 +ATOM 335 CA LYS A 174 60.072 21.532 29.354 0.000 +ATOM 336 CB LYS A 174 61.184 21.999 27.087 0.009 +ATOM 337 CA THR A 175 62.081 18.469 30.386 0.004 +ATOM 338 CB THR A 175 63.261 18.451 31.124 0.002 +ATOM 339 CA ALA A 176 59.202 16.715 32.122 0.005 +ATOM 340 CB ALA A 176 58.862 16.901 32.742 0.004 +ATOM 341 CA ILE A 177 56.891 17.433 29.206 0.002 +ATOM 342 CB ILE A 177 56.278 18.871 29.987 0.000 +ATOM 343 CA GLU A 178 59.338 16.113 26.643 0.001 +ATOM 344 CB GLU A 178 60.350 17.684 25.356 0.006 +ATOM 345 CA SER A 179 59.670 12.859 28.586 0.001 +ATOM 346 CB SER A 179 60.456 12.912 29.440 0.005 +ATOM 347 CA ALA A 180 55.880 12.638 28.860 0.002 +ATOM 348 CB ALA A 180 55.475 13.074 29.289 0.005 +ATOM 349 CA LEU A 181 55.505 13.327 25.137 0.002 +ATOM 350 CB LEU A 181 55.153 15.137 24.569 0.001 +ATOM 351 CA THR A 182 57.985 10.590 24.297 0.003 +ATOM 352 CB THR A 182 59.380 10.592 24.320 0.006 +ATOM 353 CA ALA A 183 56.221 8.145 26.581 0.003 +ATOM 354 CB ALA A 183 56.169 8.214 27.323 0.002 +ATOM 355 CA LEU A 184 52.897 9.092 25.022 0.001 +ATOM 356 CB LEU A 184 51.305 10.174 24.989 0.001 +ATOM 357 CA GLU A 185 54.316 8.567 21.577 0.002 +ATOM 358 CB GLU A 185 55.565 9.323 19.834 0.009 +ATOM 359 CA THR A 186 55.458 5.145 22.693 0.001 +ATOM 360 CB THR A 186 56.580 4.712 23.356 0.002 +ATOM 361 CA ALA A 187 52.114 4.574 24.413 0.001 +ATOM 362 CB ALA A 187 51.855 4.951 25.012 0.014 +ATOM 363 CA LEU A 188 50.351 5.504 21.204 0.002 +ATOM 364 CB LEU A 188 49.618 7.283 21.045 0.003 +ATOM 365 CA LYS A 189 52.225 2.744 19.367 0.002 +ATOM 366 CB LYS A 189 54.307 3.702 18.308 0.003 +ATOM 367 CA GLY A 190 50.524 -0.098 21.208 0.002 +ATOM 368 CA GLU A 191 47.179 -1.599 22.280 0.001 +ATOM 369 CB GLU A 191 46.653 -2.359 20.246 0.001 +ATOM 370 CA ASP A 192 46.910 -0.894 26.020 0.001 +ATOM 371 CB ASP A 192 47.591 -1.189 27.555 0.005 +ATOM 372 CA LYS A 193 44.358 1.868 26.698 0.010 +ATOM 373 CB LYS A 193 41.878 2.204 27.315 0.004 +ATOM 374 CA ALA A 194 45.330 2.045 30.352 0.012 +ATOM 375 CB ALA A 194 45.334 1.460 30.826 0.009 +ATOM 376 CA ALA A 195 48.923 2.760 29.338 0.003 +ATOM 377 CB ALA A 195 49.361 2.289 28.974 0.002 +ATOM 378 CA ILE A 196 47.730 5.456 26.962 0.001 +ATOM 379 CB ILE A 196 47.253 4.842 25.379 0.002 +ATOM 380 CA GLU A 197 45.448 6.843 29.634 0.003 +ATOM 381 CB GLU A 197 43.415 5.833 29.920 0.006 +ATOM 382 CA ALA A 198 48.193 6.296 32.185 0.006 +ATOM 383 CB ALA A 198 48.502 5.646 32.263 0.003 +ATOM 384 CA LYS A 199 50.647 8.330 30.128 0.002 +ATOM 385 CB LYS A 199 52.464 6.976 29.021 0.001 +ATOM 386 CA MET A 200 48.002 10.856 29.179 0.002 +ATOM 387 CB MET A 200 46.453 10.435 27.720 0.005 +ATOM 388 CA GLN A 201 47.577 11.753 32.817 0.001 +ATOM 389 CB GLN A 201 47.005 10.454 34.545 0.003 +ATOM 390 CA GLU A 202 51.366 11.901 33.138 0.000 +ATOM 391 CB GLU A 202 53.490 11.194 32.877 0.002 +ATOM 392 CA LEU A 203 51.245 14.537 30.433 0.007 +ATOM 393 CB LEU A 203 51.260 14.527 28.508 0.001 +ATOM 394 CA ALA A 204 48.360 16.171 32.308 0.004 +ATOM 395 CB ALA A 204 47.676 15.868 32.345 0.004 +ATOM 396 CA GLN A 205 50.393 15.891 35.504 0.003 +ATOM 397 CB GLN A 205 49.718 14.154 36.752 0.001 +ATOM 398 CA VAL A 206 53.108 18.138 34.078 0.004 +ATOM 399 CB VAL A 206 53.872 17.041 33.655 0.001 +ATOM 400 CA SER A 207 51.867 20.651 31.482 0.007 +ATOM 401 CB SER A 207 51.630 19.847 30.686 0.001 +ATOM 402 CA GLN A 208 50.232 22.959 34.007 0.002 +ATOM 403 CB GLN A 208 49.436 23.168 36.126 0.010 +ATOM 404 CA LYS A 209 52.656 25.809 33.262 0.004 +ATOM 405 CB LYS A 209 54.029 27.928 33.446 0.002 +ATOM 406 CA LEU A 210 52.461 25.166 29.531 0.004 +ATOM 407 CB LEU A 210 52.500 24.442 27.737 0.001 +ATOM 408 CA MET A 211 48.693 25.251 29.646 0.003 +ATOM 409 CB MET A 211 48.166 23.269 29.109 0.002 +ATOM 410 CA GLU A 212 48.898 28.595 31.438 0.003 +ATOM 411 CB GLU A 212 50.300 29.863 32.745 0.002 +ATOM 412 CA ILE A 213 51.211 29.820 28.706 0.002 +ATOM 413 CB ILE A 213 52.971 29.785 29.044 0.002 +ATOM 414 CA ALA A 214 49.180 27.952 26.069 0.003 +ATOM 415 CB ALA A 214 49.086 27.205 26.017 0.005 +ATOM 416 CA GLN A 215 45.976 29.690 27.181 0.004 +ATOM 417 CB GLN A 215 44.664 30.660 28.742 0.006 +TER +ATOM 418 CA ASN B 1 36.062 16.330 13.606 0.005 +ATOM 419 CB ASN B 1 35.920 17.842 14.307 0.002 +ATOM 420 CA ARG B 2 36.903 12.782 12.510 0.003 +ATOM 421 CB ARG B 2 35.915 10.376 14.071 0.001 +ATOM 422 CA LEU B 3 40.235 12.317 10.753 0.003 +ATOM 423 CB LEU B 3 41.247 13.556 11.861 0.002 +ATOM 424 CA LEU B 4 40.423 9.569 8.139 0.003 +ATOM 425 CB LEU B 4 38.755 9.062 8.887 0.000 +ATOM 426 CA LEU B 5 43.910 8.658 6.965 0.001 +ATOM 427 CB LEU B 5 44.738 7.337 8.134 0.004 +ATOM 428 CA THR B 6 46.325 8.438 3.992 0.002 +ATOM 429 CB THR B 6 47.300 9.357 3.559 0.006 +ATOM 430 CA GLY B 7 47.380 5.409 1.910 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene.inp b/examples/unres/MD/Multichain/1DKZ-gab-ene.inp new file mode 100644 index 0000000..6b8b691 --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ-gab-ene.inp @@ -0,0 +1,10 @@ +2xAla10 +SEED=-3059743 ENERGY PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 WSCCOR=0.00000 & +CUTOFF=7.00000 WCORR4=0.00000 +1DKZ.pdb +0 0 0 0 0 0 +0 0 0 0 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene.intin b/examples/unres/MD/Multichain/1DKZ-gab-ene.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene.out_GB000 b/examples/unres/MD/Multichain/1DKZ-gab-ene.out_GB000 new file mode 100644 index 0000000..ee6ac22 --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ-gab-ene.out_GB000 @@ -0,0 +1,2689 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1DKZ-gab-ene.inp + Output file : 1DKZ-gab-ene.out_GB000 + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + SCp potential file : /users/adam/unres/PARAM/scp.parm + Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm + Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm + Threading database : /users/adam/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 4/25/08 7:29PM by adam + ++++ Compile info ++++ + Version 2.3 build 3385 + compiled Mon Feb 20 13:36:59 2012 + compiled by aks255@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.8-68.fc13.x86_64 + OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 + flags: + CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\ + -DPGI -DSPLITELE -DISNAN -DAMD64 \\ + -DPROCOR -DLANG0 \\ + -DCRYST_BOND -DCRYST_THETA -DCRYST_SC + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + CFLAGS = -DSGI -c + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed= -3059743 + ran_num 0.781354584299726 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 1 + DISTCHAINMAX 100.000000000000 +Library routine used to diagonalize matrices. + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file 1DKZ.pdb + 2 6 VAL 65.777 121.306 46.779 + 3 5 LEU 65.714 123.947 44.045 + 4 5 LEU 65.434 121.192 41.436 + 5 5 LEU 64.778 117.442 41.198 + 6 16 ASP 66.110 114.854 38.743 + 7 6 VAL 62.982 113.037 37.571 + 8 11 THR 61.870 110.458 35.021 + 9 20 PRO 59.695 112.289 32.485 + 10 5 LEU 57.857 109.143 31.317 + 11 12 SER 57.121 105.673 32.685 + 12 5 LEU 59.700 102.881 32.202 + 13 10 GLY 58.770 99.204 31.989 + 14 4 ILE 58.655 96.082 29.850 + 15 15 GLU 56.418 94.330 27.399 + 16 11 THR 54.304 91.528 28.856 + 17 2 MET 52.016 88.922 27.234 + 18 10 GLY 49.294 90.540 25.151 + 19 10 GLY 51.631 93.257 23.870 + 20 6 VAL 50.920 95.521 26.827 + 21 2 MET 53.421 97.781 28.572 + 22 11 THR 53.949 96.882 32.198 + 23 11 THR 55.474 99.726 34.197 + 24 5 LEU 58.410 99.117 36.528 + 25 4 ILE 59.214 102.797 37.264 + 26 9 ALA 56.392 105.341 37.161 + 27 19 LYS 56.382 108.743 35.505 + 28 14 ASN 57.822 111.611 37.547 + 29 11 THR 59.804 109.382 39.849 + 30 11 THR 62.903 111.025 41.279 + 31 4 ILE 66.204 109.242 40.680 + 32 20 PRO 68.231 107.368 41.802 + 33 11 THR 65.576 104.663 42.126 + 34 19 LYS 65.455 100.853 41.987 + 35 17 HIS 62.275 98.815 41.474 + 36 12 SER 61.700 95.126 40.751 + 37 13 GLN 58.911 92.695 39.878 + 38 6 VAL 58.829 88.952 39.192 + 39 3 PHE 57.427 87.661 35.908 + 40 12 SER 57.120 84.186 34.419 + 41 11 THR 56.934 82.270 31.154 + 42 9 ALA 53.898 82.384 28.872 + 43 15 GLU 54.390 78.840 27.508 + 44 16 ASP 55.146 75.362 28.902 + 45 14 ASN 58.804 74.371 28.643 + 46 13 GLN 59.739 77.922 27.550 + 47 12 SER 63.534 78.166 27.595 + 48 9 ALA 63.951 81.936 27.358 + 49 6 VAL 62.139 85.228 27.922 + 50 12 SER 62.654 88.418 25.924 + 51 4 ILE 62.916 91.644 27.933 + 52 17 HIS 61.747 94.530 25.775 + 53 6 VAL 62.427 97.786 27.640 + 54 5 LEU 59.887 100.550 27.051 + 55 13 GLN 59.557 104.267 27.811 + 56 10 GLY 56.140 105.914 27.545 + 57 15 GLU 52.596 106.292 28.892 + 58 18 ARG 50.698 104.104 26.420 + 59 19 LYS 49.063 100.785 27.334 + 60 18 ARG 50.090 99.192 24.051 + 61 9 ALA 53.798 98.353 24.178 + 62 9 ALA 54.100 99.174 20.457 + 63 16 ASP 52.947 102.766 21.053 + 64 14 ASN 55.817 103.387 23.444 + 65 19 LYS 59.449 104.221 22.875 + 66 12 SER 61.564 101.096 22.638 + 67 5 LEU 64.786 101.487 24.592 + 68 10 GLY 66.133 98.093 23.540 + 69 13 GLN 65.789 94.372 24.270 + 70 3 PHE 67.742 91.309 25.329 + 71 14 ASN 67.024 87.667 26.165 + 72 5 LEU 67.527 85.580 29.277 + 73 16 ASP 67.912 81.892 28.309 + 74 10 GLY 68.633 78.640 30.149 + 75 4 ILE 65.219 78.468 31.805 + 76 14 ASN 64.709 74.811 32.799 + 77 20 PRO 61.604 72.848 31.693 + 78 9 ALA 58.559 73.831 33.736 + 79 20 PRO 54.845 74.429 33.375 + 80 18 ARG 53.988 77.909 32.098 + 81 10 GLY 53.780 80.487 34.886 + 82 2 MET 56.066 78.613 37.248 + 83 20 PRO 59.512 80.084 36.498 + 84 13 GLN 60.474 83.192 38.501 + 85 4 ILE 62.178 85.798 36.347 + 86 15 GLU 62.950 88.805 38.495 + 87 6 VAL 63.241 91.976 36.432 + 88 11 THR 64.896 94.989 38.053 + 89 3 PHE 65.006 98.580 36.758 + 90 16 ASP 67.772 100.582 38.456 + 91 4 ILE 68.428 104.246 37.623 + 92 16 ASP 71.556 105.659 39.253 + 93 9 ALA 72.628 109.212 40.167 + 94 16 ASP 74.133 109.680 36.691 + 95 10 GLY 70.736 108.878 35.175 + 96 4 ILE 71.871 105.583 33.607 + 97 5 LEU 69.172 102.861 33.535 + 98 17 HIS 70.333 99.323 34.342 + 99 6 VAL 67.745 96.618 33.521 +100 12 SER 68.356 93.045 34.688 +101 9 ALA 66.487 89.727 34.408 +102 19 LYS 67.337 86.883 36.759 +103 16 ASP 66.054 83.311 36.798 +104 19 LYS 65.653 82.464 40.475 +105 14 ASN 65.977 78.690 39.896 +106 12 SER 69.249 78.787 37.964 +107 10 GLY 70.564 82.109 39.174 +108 19 LYS 71.393 83.115 35.600 +109 15 GLU 71.109 86.841 34.794 +110 13 GLN 71.256 89.058 31.719 +111 19 LYS 71.447 92.839 31.669 +112 4 ILE 71.045 95.833 29.391 +113 11 THR 72.361 99.286 30.198 +114 4 ILE 70.720 102.391 28.738 +115 19 LYS 72.532 105.760 28.658 +116 9 ALA 70.761 108.731 30.281 +117 12 SER 70.497 110.477 26.914 +118 12 SER 68.553 107.603 25.349 +119 10 GLY 64.788 107.549 25.064 +120 5 LEU 62.566 110.423 23.972 +121 14 ASN 63.621 114.078 23.854 +122 15 GLU 61.793 116.973 25.556 +123 16 ASP 59.259 117.673 22.803 +124 15 GLU 58.630 113.955 22.228 +125 4 ILE 57.935 113.625 25.954 +126 13 GLN 55.308 116.351 25.615 +127 19 LYS 53.827 114.630 22.560 +128 2 MET 53.714 111.291 24.450 +129 6 VAL 51.800 112.797 27.354 +130 18 ARG 49.461 114.490 24.850 +131 16 ASP 48.734 111.295 22.905 +132 9 ALA 48.278 109.211 26.051 +133 15 GLU 45.572 111.640 27.172 +134 9 ALA 44.081 111.795 23.698 +135 14 ASN 43.873 107.979 23.647 +136 9 ALA 42.887 107.271 27.245 +137 15 GLU 39.694 105.475 26.192 +138 9 ALA 41.244 103.458 23.359 +139 16 ASP 43.950 102.377 25.807 +140 18 ARG 41.353 101.334 28.371 +141 19 LYS 39.644 99.243 25.686 +142 3 PHE 42.994 97.686 24.727 +143 15 GLU 43.764 96.913 28.369 +144 15 GLU 40.447 95.152 28.966 +145 5 LEU 40.838 93.240 25.677 +146 6 VAL 44.201 91.869 26.829 +147 13 GLN 42.724 91.090 30.268 +148 11 THR 40.005 89.087 28.506 +149 18 ARG 42.401 87.372 26.095 +150 14 ASN 44.775 86.424 28.914 +151 13 GLN 41.905 85.082 31.067 +152 10 GLY 40.704 83.019 28.108 +153 16 ASP 44.237 81.707 27.505 +154 17 HIS 44.452 80.585 31.142 +155 5 LEU 41.059 78.912 30.816 +156 5 LEU 42.080 77.173 27.616 +157 17 HIS 45.452 76.042 29.023 +158 12 SER 44.036 74.972 32.406 +159 11 THR 41.048 73.125 31.003 +160 18 ARG 43.289 71.112 28.653 +161 19 LYS 45.520 70.075 31.578 +162 13 GLN 42.488 69.097 33.616 +163 6 VAL 40.986 67.001 30.787 +164 15 GLU 44.183 64.955 30.578 +165 15 GLU 44.394 64.590 34.348 +166 9 ALA 40.770 63.442 34.431 +167 10 GLY 41.146 60.838 31.692 +168 16 ASP 38.403 58.200 31.920 +169 19 LYS 36.905 60.009 34.894 +170 5 LEU 35.426 62.458 32.399 +171 20 PRO 32.190 61.187 30.732 +172 9 ALA 32.213 61.062 26.913 +173 16 ASP 29.305 63.515 26.447 +174 16 ASP 31.118 66.030 28.656 +175 19 LYS 34.505 65.648 26.989 +176 11 THR 32.932 66.140 23.572 +177 9 ALA 31.232 69.391 24.570 +178 4 ILE 34.303 70.613 26.441 +179 15 GLU 36.725 69.943 23.613 +180 12 SER 34.537 71.605 20.998 +181 9 ALA 34.327 74.647 23.281 +182 5 LEU 38.103 74.595 23.724 +183 11 THR 38.675 74.584 19.976 +184 9 ALA 36.192 77.441 19.593 +185 5 LEU 37.893 79.348 22.420 +186 15 GLU 41.346 78.912 20.898 +187 11 THR 40.060 80.306 17.599 +188 9 ALA 38.534 83.299 19.382 +189 5 LEU 41.794 84.044 21.196 +190 19 LYS 43.416 84.512 17.763 +191 10 GLY 41.125 87.459 17.008 +192 15 GLU 40.423 90.920 18.439 +193 16 ASP 36.739 90.503 19.277 +194 19 LYS 36.356 90.691 23.064 +195 9 ALA 32.712 89.676 23.045 +196 9 ALA 33.563 86.624 20.939 +197 4 ILE 36.319 85.561 23.364 +198 15 GLU 33.956 86.070 26.298 +199 9 ALA 31.272 84.068 24.461 +200 19 LYS 33.560 81.083 24.092 +201 2 MET 34.753 81.310 27.708 +202 13 GLN 31.082 81.343 28.705 +203 15 GLU 30.277 78.257 26.621 +204 5 LEU 33.256 76.495 28.207 +205 9 ALA 32.009 77.494 31.675 +206 13 GLN 28.566 76.123 30.803 +207 6 VAL 29.748 72.687 29.658 +208 12 SER 32.700 72.060 32.019 +209 13 GLN 30.744 71.543 35.272 +210 19 LYS 31.518 67.819 35.552 +211 5 LEU 35.191 68.393 34.674 +212 2 MET 35.424 71.106 37.323 +213 15 GLU 33.930 68.743 39.917 +214 4 ILE 36.492 66.054 39.066 +215 9 ALA 39.458 68.439 38.828 +216 13 GLN 38.436 69.996 42.145 +218 14 ASN 51.409 86.848 38.000 +219 18 ARG 52.535 88.441 34.691 +220 5 LEU 53.957 86.385 31.774 +221 5 LEU 56.663 87.085 29.164 +222 5 LEU 56.996 85.756 25.610 +223 11 THR 60.168 84.413 23.938 +224 10 GLY 61.287 86.364 20.727 + Nres: 224 + 1 21 D 66.057 124.061 49.388 66.057 124.061 49.388 + 2 6 VAL 65.777 121.306 46.779 66.053 121.635 47.396 + 3 5 LEU 65.714 123.947 44.045 66.613 125.697 43.189 + 4 5 LEU 65.434 121.192 41.436 65.925 121.288 40.864 + 5 5 LEU 64.778 117.442 41.198 63.279 116.967 42.649 + 6 16 ASP 66.110 114.854 38.743 68.068 114.870 39.056 + 7 6 VAL 62.982 113.037 37.571 61.936 114.015 37.881 + 8 11 THR 61.870 110.458 35.021 61.699 109.129 35.619 + 9 20 PRO 59.695 112.289 32.485 60.900 112.223 31.770 + 10 5 LEU 57.857 109.143 31.317 57.615 109.638 29.269 + 11 12 SER 57.121 105.673 32.685 55.891 105.493 32.963 + 12 5 LEU 59.700 102.881 32.202 61.523 103.917 32.343 + 13 10 GLY 58.770 99.204 31.989 58.770 99.204 31.989 + 14 4 ILE 58.655 96.082 29.850 59.286 94.641 30.947 + 15 15 GLU 56.418 94.330 27.399 55.999 93.755 24.737 + 16 11 THR 54.304 91.528 28.856 53.891 91.977 30.171 + 17 2 MET 52.016 88.922 27.234 50.806 86.755 27.746 + 18 10 GLY 49.294 90.540 25.151 49.294 90.540 25.151 + 19 10 GLY 51.631 93.257 23.870 51.631 93.257 23.870 + 20 6 VAL 50.920 95.521 26.827 50.112 95.238 28.019 + 21 2 MET 53.421 97.781 28.572 54.726 100.073 29.017 + 22 11 THR 53.949 96.882 32.198 53.800 95.571 32.802 + 23 11 THR 55.474 99.726 34.197 54.933 101.061 34.384 + 24 5 LEU 58.410 99.117 36.528 59.239 97.450 36.116 + 25 4 ILE 59.214 102.797 37.264 61.091 103.101 37.572 + 26 9 ALA 56.392 105.341 37.161 55.885 105.418 37.716 + 27 19 LYS 56.382 108.743 35.505 54.527 110.832 34.270 + 28 14 ASN 57.822 111.611 37.547 56.578 112.951 36.852 + 29 11 THR 59.804 109.382 39.849 59.763 107.927 39.994 + 30 11 THR 62.903 111.025 41.279 62.590 111.693 42.518 + 31 4 ILE 66.204 109.242 40.680 66.649 109.365 38.804 + 32 20 PRO 68.231 107.368 41.802 69.169 107.847 42.715 + 33 11 THR 65.576 104.663 42.126 64.287 104.906 41.488 + 34 19 LYS 65.455 100.853 41.987 67.495 98.524 42.930 + 35 17 HIS 62.275 98.815 41.474 60.813 101.121 41.814 + 36 12 SER 61.700 95.126 40.751 62.770 94.752 41.285 + 37 13 GLN 58.911 92.695 39.878 56.457 93.338 38.743 + 38 6 VAL 58.829 88.952 39.192 59.120 87.876 40.142 + 39 3 PHE 57.427 87.661 35.908 57.515 90.471 35.060 + 40 12 SER 57.120 84.186 34.419 56.543 83.173 34.923 + 41 11 THR 56.934 82.270 31.154 57.709 81.066 31.294 + 42 9 ALA 53.898 82.384 28.872 53.824 82.882 28.296 + 43 15 GLU 54.390 78.840 27.508 54.619 78.827 26.773 + 44 16 ASP 55.146 75.362 28.902 53.436 74.422 29.327 + 45 14 ASN 58.804 74.371 28.643 59.751 72.873 27.701 + 46 13 GLN 59.739 77.922 27.550 58.769 80.572 27.430 + 47 12 SER 63.534 78.166 27.595 64.122 77.801 26.535 + 48 9 ALA 63.951 81.936 27.358 64.425 82.079 26.767 + 49 6 VAL 62.139 85.228 27.922 61.914 85.331 29.383 + 50 12 SER 62.654 88.418 25.924 62.416 88.124 24.723 + 51 4 ILE 62.916 91.644 27.933 63.441 91.488 29.514 + 52 17 HIS 61.747 94.530 25.775 60.574 95.704 23.582 + 53 6 VAL 62.427 97.786 27.640 63.637 98.138 28.375 + 54 5 LEU 59.887 100.550 27.051 58.321 99.258 26.267 + 55 13 GLN 59.557 104.267 27.811 61.156 106.582 27.722 + 56 10 GLY 56.140 105.914 27.545 56.140 105.914 27.545 + 57 15 GLU 52.596 106.292 28.892 53.005 107.662 30.483 + 58 18 ARG 50.698 104.104 26.420 49.534 105.306 23.894 + 59 19 LYS 49.063 100.785 27.334 47.951 101.870 29.093 + 60 18 ARG 50.090 99.192 24.051 47.954 98.603 21.181 + 61 9 ALA 53.798 98.353 24.178 54.085 97.649 24.254 + 62 9 ALA 54.100 99.174 20.457 53.700 98.829 19.903 + 63 16 ASP 52.947 102.766 21.053 51.019 102.606 20.637 + 64 14 ASN 55.817 103.387 23.444 54.869 102.913 25.115 + 65 19 LYS 59.449 104.221 22.875 61.737 105.425 22.107 + 66 12 SER 61.564 101.096 22.638 61.890 100.127 21.913 + 67 5 LEU 64.786 101.487 24.592 64.454 102.774 26.208 + 68 10 GLY 66.133 98.093 23.540 66.133 98.093 23.540 + 69 13 GLN 65.789 94.372 24.270 64.258 93.099 22.243 + 70 3 PHE 67.742 91.309 25.329 67.932 91.922 28.248 + 71 14 ASN 67.024 87.667 26.165 66.593 87.094 24.316 + 72 5 LEU 67.527 85.580 29.277 67.379 85.394 31.338 + 73 16 ASP 67.912 81.892 28.309 69.559 81.459 27.216 + 74 10 GLY 68.633 78.640 30.149 68.633 78.640 30.149 + 75 4 ILE 65.219 78.468 31.805 63.953 79.900 31.677 + 76 14 ASN 64.709 74.811 32.799 66.218 74.406 34.009 + 77 20 PRO 61.604 72.848 31.693 62.626 71.882 31.575 + 78 9 ALA 58.559 73.831 33.736 58.803 74.370 34.218 + 79 20 PRO 54.845 74.429 33.375 54.826 73.637 34.527 + 80 18 ARG 53.988 77.909 32.098 50.799 79.496 31.081 + 81 10 GLY 53.780 80.487 34.886 53.780 80.487 34.886 + 82 2 MET 56.066 78.613 37.248 55.232 76.893 38.102 + 83 20 PRO 59.512 80.084 36.498 59.226 79.583 35.226 + 84 13 GLN 60.474 83.192 38.501 60.163 82.402 41.120 + 85 4 ILE 62.178 85.798 36.347 62.326 85.299 34.786 + 86 15 GLU 62.950 88.805 38.495 64.163 89.549 40.863 + 87 6 VAL 63.241 91.976 36.432 62.542 92.192 35.178 + 88 11 THR 64.896 94.989 38.053 65.797 94.789 39.181 + 89 3 PHE 65.006 98.580 36.758 63.142 98.611 34.397 + 90 16 ASP 67.772 100.582 38.456 69.433 100.436 39.526 + 91 4 ILE 68.428 104.246 37.623 67.016 105.176 36.706 + 92 16 ASP 71.556 105.659 39.253 73.038 105.354 37.970 + 93 9 ALA 72.628 109.212 40.167 73.163 109.377 40.681 + 94 16 ASP 74.133 109.680 36.691 76.021 109.136 36.893 + 95 10 GLY 70.736 108.878 35.175 70.736 108.878 35.175 + 96 4 ILE 71.871 105.583 33.607 73.740 105.286 33.397 + 97 5 LEU 69.172 102.861 33.535 67.183 102.298 33.007 + 98 17 HIS 70.333 99.323 34.342 72.644 100.389 35.311 + 99 6 VAL 67.745 96.618 33.521 66.587 96.761 32.625 +100 12 SER 68.356 93.045 34.688 68.741 92.980 35.899 +101 9 ALA 66.487 89.727 34.408 66.222 89.546 33.716 +102 19 LYS 67.337 86.883 36.759 68.924 87.171 39.356 +103 16 ASP 66.054 83.311 36.798 65.906 81.478 36.038 +104 19 LYS 65.653 82.464 40.475 63.880 84.522 42.153 +105 14 ASN 65.977 78.690 39.896 65.801 76.975 38.877 +106 12 SER 69.249 78.787 37.964 69.028 79.050 36.752 +107 10 GLY 70.564 82.109 39.174 70.564 82.109 39.174 +108 19 LYS 71.393 83.115 35.600 71.808 80.789 33.453 +109 15 GLU 71.109 86.841 34.794 71.672 89.072 36.389 +110 13 GLN 71.256 89.058 31.719 72.088 87.961 30.025 +111 19 LYS 71.447 92.839 31.669 73.061 93.759 34.054 +112 4 ILE 71.045 95.833 29.391 69.750 96.294 28.050 +113 11 THR 72.361 99.286 30.198 73.579 99.440 30.941 +114 4 ILE 70.720 102.391 28.738 68.922 101.947 28.329 +115 19 LYS 72.532 105.760 28.658 74.070 106.225 26.204 +116 9 ALA 70.761 108.731 30.281 71.076 109.173 30.809 +117 12 SER 70.497 110.477 26.914 71.612 110.481 26.313 +118 12 SER 68.553 107.603 25.349 69.236 106.545 25.415 +119 10 GLY 64.788 107.549 25.064 64.788 107.549 25.064 +120 5 LEU 62.566 110.423 23.972 60.643 109.670 23.514 +121 14 ASN 63.621 114.078 23.854 63.374 114.781 21.994 +122 15 GLU 61.793 116.973 25.556 62.102 117.642 25.726 +123 16 ASP 59.259 117.673 22.803 59.809 119.186 21.657 +124 15 GLU 58.630 113.955 22.228 60.726 112.807 20.820 +125 4 ILE 57.935 113.625 25.954 59.277 113.796 27.318 +126 13 GLN 55.308 116.351 25.615 55.453 117.069 25.423 +127 19 LYS 53.827 114.630 22.560 53.816 113.083 19.955 +128 2 MET 53.714 111.291 24.450 54.433 109.294 24.988 +129 6 VAL 51.800 112.797 27.354 52.181 113.594 28.517 +130 18 ARG 49.461 114.490 24.850 51.528 117.107 22.987 +131 16 ASP 48.734 111.295 22.905 49.781 111.223 21.232 +132 9 ALA 48.278 109.211 26.051 48.769 109.158 26.632 +133 15 GLU 45.572 111.640 27.172 45.706 112.349 27.396 +134 9 ALA 44.081 111.795 23.698 44.466 112.001 23.075 +135 14 ASN 43.873 107.979 23.647 44.951 107.879 21.995 +136 9 ALA 42.887 107.271 27.245 42.704 107.779 27.776 +137 15 GLU 39.694 105.475 26.192 39.079 105.805 25.876 +138 9 ALA 41.244 103.458 23.359 41.601 103.760 22.756 +139 16 ASP 43.950 102.377 25.807 45.640 103.382 25.649 +140 18 ARG 41.353 101.334 28.371 38.911 102.338 31.201 +141 19 LYS 39.644 99.243 25.686 37.145 100.073 24.795 +142 3 PHE 42.994 97.686 24.727 45.843 97.048 24.142 +143 15 GLU 43.764 96.913 28.369 43.839 97.415 28.938 +144 15 GLU 40.447 95.152 28.966 37.958 96.403 28.470 +145 5 LEU 40.838 93.240 25.677 40.993 93.087 23.594 +146 6 VAL 44.201 91.869 26.829 45.557 92.410 26.746 +147 13 GLN 42.724 91.090 30.268 42.056 91.516 32.619 +148 11 THR 40.005 89.087 28.506 38.781 89.514 27.843 +149 18 ARG 42.401 87.372 26.095 42.822 87.725 25.571 +150 14 ASN 44.775 86.424 28.914 46.306 87.714 28.910 +151 13 GLN 41.905 85.082 31.067 40.444 87.065 32.434 +152 10 GLY 40.704 83.019 28.108 40.704 83.019 28.108 +153 16 ASP 44.237 81.707 27.505 46.209 81.774 27.283 +154 17 HIS 44.452 80.585 31.142 44.014 80.424 33.805 +155 5 LEU 41.059 78.912 30.816 39.032 79.425 31.074 +156 5 LEU 42.080 77.173 27.616 42.708 77.203 25.609 +157 17 HIS 45.452 76.042 29.023 48.109 76.101 29.717 +158 12 SER 44.036 74.972 32.406 43.902 75.832 33.320 +159 11 THR 41.048 73.125 31.003 39.767 73.583 30.471 +160 18 ARG 43.289 71.112 28.653 43.897 72.836 25.002 +161 19 LYS 45.520 70.075 31.578 45.899 70.546 32.045 +162 13 GLN 42.488 69.097 33.616 41.540 71.380 34.881 +163 6 VAL 40.986 67.001 30.787 40.437 67.307 29.463 +164 15 GLU 44.183 64.955 30.578 44.874 65.243 30.426 +165 15 GLU 44.394 64.590 34.348 44.533 65.154 34.838 +166 9 ALA 40.770 63.442 34.431 40.165 63.868 34.254 +167 10 GLY 41.146 60.838 31.692 41.146 60.838 31.692 +168 16 ASP 38.403 58.200 31.920 39.252 56.514 31.334 +169 19 LYS 36.905 60.009 34.894 38.832 60.514 37.419 +170 5 LEU 35.426 62.458 32.399 35.620 64.353 31.515 +171 20 PRO 32.190 61.187 30.732 31.692 61.802 31.888 +172 9 ALA 32.213 61.062 26.913 32.045 60.460 26.486 +173 16 ASP 29.305 63.515 26.447 27.596 62.512 26.693 +174 16 ASP 31.118 66.030 28.656 30.407 65.814 30.479 +175 19 LYS 34.505 65.648 26.989 37.024 64.268 26.244 +176 11 THR 32.932 66.140 23.572 32.115 65.285 22.738 +177 9 ALA 31.232 69.391 24.570 30.685 69.448 25.095 +178 4 ILE 34.303 70.613 26.441 34.824 69.988 28.176 +179 15 GLU 36.725 69.943 23.613 38.233 67.626 23.777 +180 12 SER 34.537 71.605 20.998 33.506 70.987 20.593 +181 9 ALA 34.327 74.647 23.281 33.986 74.645 23.955 +182 5 LEU 38.103 74.595 23.724 38.873 73.451 25.325 +183 11 THR 38.675 74.584 19.976 38.573 73.600 18.927 +184 9 ALA 36.192 77.441 19.593 35.455 77.410 19.784 +185 5 LEU 37.893 79.348 22.420 38.343 79.677 24.424 +186 15 GLU 41.346 78.912 20.898 43.404 77.141 20.502 +187 11 THR 40.060 80.306 17.599 39.204 79.767 16.558 +188 9 ALA 38.534 83.299 19.382 38.011 83.255 19.930 +189 5 LEU 41.794 84.044 21.196 42.093 82.986 22.986 +190 19 LYS 43.416 84.512 17.763 44.298 81.849 16.768 +191 10 GLY 41.125 87.459 17.008 41.125 87.459 17.008 +192 15 GLU 40.423 90.920 18.439 42.452 91.782 17.945 +193 16 ASP 36.739 90.503 19.277 34.856 90.187 18.722 +194 19 LYS 36.356 90.691 23.064 36.139 92.434 25.694 +195 9 ALA 32.712 89.676 23.045 32.141 90.042 22.694 +196 9 ALA 33.563 86.624 20.939 33.865 86.636 20.241 +197 4 ILE 36.319 85.561 23.364 38.046 86.414 23.467 +198 15 GLU 33.956 86.070 26.298 33.684 88.713 27.193 +199 9 ALA 31.272 84.068 24.461 31.023 84.207 23.761 +200 19 LYS 33.560 81.083 24.092 33.267 80.990 21.556 +201 2 MET 34.753 81.310 27.708 36.431 83.004 28.538 +202 13 GLN 31.082 81.343 28.705 28.732 82.792 28.473 +203 15 GLU 30.277 78.257 26.621 30.384 77.067 24.112 +204 5 LEU 33.256 76.495 28.207 35.314 76.176 28.344 +205 9 ALA 32.009 77.494 31.675 31.947 78.207 31.950 +206 13 GLN 28.566 76.123 30.803 27.067 78.076 29.470 +207 6 VAL 29.748 72.687 29.658 29.938 72.719 28.218 +208 12 SER 32.700 72.060 32.019 33.685 72.753 31.579 +209 13 GLN 30.744 71.543 35.272 28.226 72.174 36.321 +210 19 LYS 31.518 67.819 35.552 31.308 65.296 36.097 +211 5 LEU 35.191 68.393 34.674 36.719 68.907 33.447 +212 2 MET 35.424 71.106 37.323 35.761 72.738 36.324 +213 15 GLU 33.930 68.743 39.917 32.394 66.602 40.072 +214 4 ILE 36.492 66.054 39.066 36.294 64.856 37.605 +215 9 ALA 39.458 68.439 38.828 39.523 69.005 38.325 +216 13 GLN 38.436 69.996 42.145 36.974 70.339 43.991 +217 21 D 41.168 74.987 42.767 41.168 74.987 42.767 +218 14 ASN 51.409 86.848 38.000 50.769 85.400 39.238 +219 18 ARG 52.535 88.441 34.691 50.462 91.046 33.548 +220 5 LEU 53.957 86.385 31.774 52.603 84.836 31.943 +221 5 LEU 56.663 87.085 29.164 58.088 88.246 30.227 +222 5 LEU 56.996 85.756 25.610 55.366 86.449 24.493 +223 11 THR 60.168 84.413 23.938 60.293 82.934 24.009 +224 10 GLY 61.287 86.364 20.727 61.287 86.364 20.727 +VAL 2 0.43262 -0.85156 -0.29610 +LEU 3 -0.84087 0.35436 0.40911 +LEU 4 -0.82892 0.10050 0.55027 +LEU 5 -0.98701 -0.12963 0.09494 +ASP 6 -0.89213 -0.39864 0.21259 +VAL 7 -0.87582 -0.09743 0.47270 +THR 8 -0.85155 -0.16458 0.49777 +PRO 9 -0.03297 -0.26647 0.96328 +LEU 10 -0.95364 -0.20447 0.22083 +SER 11 -0.95896 -0.10424 0.26369 +LEU 12 -0.95611 -0.27143 0.11034 +GLY 13 0.00000 0.00000 0.00000 +ILE 14 -0.74834 0.03584 0.66234 +GLU 15 -0.88719 0.40697 0.21741 +THR 16 -0.86753 -0.08003 0.49090 +MET 17 -0.81605 0.39167 0.42504 +GLY 18 0.00000 0.00000 0.00000 +GLY 19 0.00000 0.00000 0.00000 +VAL 20 -0.80200 0.29000 0.52219 +MET 21 -0.80187 0.55870 0.21177 +THR 22 -0.99068 0.06145 0.12157 +THR 23 -0.97649 0.14382 0.16058 +LEU 24 -0.85636 -0.29654 0.42275 +ILE 25 -0.98972 -0.13705 0.04083 +ALA 26 -0.88343 0.17814 0.43337 +LYS 27 -0.68612 0.50759 0.52114 +ASN 28 -0.76866 -0.59278 0.24036 +THR 29 -0.96327 0.12939 0.23531 +THR 30 -0.84605 -0.11382 0.52081 +ILE 31 -0.97242 0.03885 -0.22996 +PRO 32 -0.81256 -0.12014 0.57036 +THR 33 -0.79306 0.18190 0.58135 +LYS 34 -0.93151 0.28707 0.22334 +HIS 35 -0.90487 -0.42546 0.01414 +SER 36 -0.91358 -0.24096 0.32758 +GLN 37 -0.91948 0.24991 0.30349 +VAL 38 -0.98416 0.12504 0.12570 +PHE 39 -0.85010 -0.46496 0.24728 +SER 40 -0.84611 0.36618 0.38730 +THR 41 -0.86317 -0.11444 0.49178 +ALA 42 -0.66217 0.13725 0.73667 +GLU 43 -0.92191 0.06434 0.38202 +ASP 44 -0.96342 -0.22665 0.14302 +ASN 45 -0.79958 0.16763 0.57669 +GLN 46 -0.91329 0.31930 0.25290 +SER 47 -0.48042 0.16490 0.86140 +ALA 48 -0.85841 0.02785 0.51220 +VAL 49 -0.83364 -0.11317 0.54059 +SER 50 -0.94159 -0.25504 0.21992 +ILE 51 -0.98609 -0.16308 -0.03220 +HIS 52 -0.86621 0.49887 0.02838 +VAL 53 -0.98693 0.08484 0.13701 +LEU 54 -0.95678 -0.25987 0.13052 +GLN 55 -0.88743 0.34500 0.30569 +GLY 56 0.00000 0.00000 0.00000 +GLU 57 -0.85336 -0.51982 0.03939 +ARG 58 -0.94221 0.07035 -0.32755 +LYS 59 -0.68806 -0.68656 0.23497 +ARG 60 -0.99966 0.01809 0.01858 +ALA 61 -0.59140 0.21875 0.77614 +ALA 62 -0.67712 0.13085 0.72415 +ASP 63 -0.76572 -0.48835 0.41857 +ASN 64 -0.95302 -0.27977 0.11610 +LYS 65 -0.74198 0.65485 -0.14362 +SER 66 -0.86283 0.40303 0.30512 +LEU 67 -0.83891 -0.33735 0.42712 +GLY 68 0.00000 0.00000 0.00000 +GLN 69 -0.73147 0.12391 0.67052 +PHE 70 -0.18518 0.07834 0.97958 +ASN 71 -0.94310 -0.28543 0.17056 +LEU 72 -0.89391 0.41946 0.15804 +ASP 73 -0.46492 0.26955 0.84333 +GLY 74 0.00000 0.00000 0.00000 +ILE 75 -0.97694 -0.07093 0.20141 +ASN 76 -0.96483 -0.25008 0.08099 +PRO 77 -0.52349 -0.61515 0.58954 +ALA 78 -0.79382 0.00155 0.60815 +PRO 79 -0.58033 -0.56637 0.58518 +ARG 80 -0.48897 0.48890 0.72242 +GLY 81 0.00000 0.00000 0.00000 +MET 82 -0.94903 -0.21333 0.23202 +PRO 83 -0.63775 -0.56940 0.51871 +GLN 84 -0.91798 -0.33343 0.21479 +ILE 85 -0.97025 -0.24139 0.01854 +GLU 86 -0.89160 0.35305 0.28354 +VAL 87 -0.98247 0.05633 0.17770 +THR 88 -0.98275 0.06500 0.17312 +PHE 89 -0.93202 -0.32411 -0.16212 +ASP 90 -0.88296 0.43723 0.17092 +ILE 91 -0.98222 -0.11118 0.15128 +ASP 92 -0.45999 0.10517 0.88167 +ALA 93 -0.61894 0.17603 0.76546 +ASP 94 -0.76205 -0.41763 0.49484 +GLY 95 0.00000 0.00000 0.00000 +ILE 96 -0.96670 -0.06353 0.24789 +LEU 97 -0.88863 0.44574 0.10793 +HIS 98 -0.82076 -0.57003 0.03765 +VAL 99 -0.98595 0.10980 0.12587 +SER 100 -0.74323 0.11612 0.65888 +ALA 101 -0.90337 -0.01151 0.42871 +LYS 102 -0.97290 0.17569 0.15033 +ASP 103 -0.85621 0.46169 0.23183 +LYS 104 -0.86653 -0.23103 0.44244 +ASN 105 -0.56833 0.71610 0.40522 +SER 106 -0.40788 0.10331 0.90717 +GLY 107 0.00000 0.00000 0.00000 +LYS 108 -0.98755 -0.06522 0.14315 +GLU 109 -0.86952 0.35067 0.34779 +GLN 110 -0.91517 -0.06852 -0.39720 +LYS 111 -0.94976 0.01567 0.31259 +ILE 112 -0.89921 0.29346 0.32450 +THR 113 -0.99438 0.01538 0.10471 +ILE 114 -0.97340 -0.20070 0.11052 +LYS 115 -0.84449 -0.04095 0.53400 +ALA 116 -0.66627 0.12544 0.73508 +SER 117 -0.44859 0.07155 0.89087 +SER 118 -0.91530 -0.11150 0.38703 +GLY 119 0.00000 0.00000 0.00000 +LEU 120 -0.98844 -0.14774 0.03397 +ASN 121 -0.45878 0.13662 0.87798 +GLU 122 -0.64379 0.20136 0.73824 +ASP 123 -0.77891 -0.22858 0.58399 +GLU 124 -0.66399 -0.17538 0.72688 +ILE 125 -0.72853 0.05548 0.68276 +GLN 126 -0.62008 0.18979 0.76124 +LYS 127 -0.64061 0.66381 0.38597 +MET 128 -0.90135 0.39020 0.18791 +VAL 129 -0.79587 0.18243 0.57733 +ARG 130 -0.53121 -0.09313 0.84211 +ASP 131 -0.80703 -0.26278 0.52882 +ALA 132 -0.60836 0.22463 0.76121 +GLU 133 -0.62226 0.17806 0.76229 +ALA 134 -0.59970 0.19689 0.77562 +ASN 135 -0.75052 -0.57932 0.31798 +ALA 136 -0.65725 0.20378 0.72560 +GLU 137 -0.62427 0.22503 0.74810 +ALA 138 -0.59477 0.20289 0.77787 +ASP 139 -0.85500 -0.25627 0.45089 +ARG 140 -0.86127 0.34234 0.37553 +LYS 141 -0.91962 -0.25693 0.29712 +PHE 142 -0.66240 0.71822 0.21303 +GLU 143 -0.64045 0.22401 0.73460 +GLU 144 -0.49354 0.26407 0.82866 +LEU 145 -0.78785 0.48566 0.37870 +VAL 146 -0.81723 0.12952 0.56157 +GLN 147 -0.87517 0.42065 0.23902 +THR 148 -0.75895 0.19294 0.62191 +ARG 149 -0.61766 0.20527 0.75919 +ASN 150 -0.80309 -0.33687 0.49149 +GLN 151 -0.71069 -0.12900 0.69158 +GLY 152 0.00000 0.00000 0.00000 +ASP 153 -0.69829 0.61067 0.37346 +HIS 154 -0.60858 0.73241 0.30529 +LEU 155 -0.87572 0.18566 0.44570 +LEU 156 -0.71080 0.54170 0.44868 +HIS 157 -0.79715 0.54292 0.26418 +SER 158 -0.75110 -0.01840 0.65993 +THR 159 -0.80846 0.15344 0.56820 +ARG 160 -0.80267 -0.20861 0.55875 +LYS 161 -0.58262 0.25440 0.77191 +GLN 162 -0.69898 -0.23800 0.67438 +VAL 163 -0.76424 0.22755 0.60346 +GLU 164 -0.54375 0.26695 0.79566 +GLU 165 -0.68103 0.13846 0.71905 +ALA 166 -0.65335 0.19585 0.73128 +GLY 167 0.00000 0.00000 0.00000 +ASP 168 -0.75909 -0.38618 0.52407 +LYS 169 -0.75939 -0.14081 0.63521 +LEU 170 -0.92615 0.37665 -0.01935 +PRO 171 -0.60198 -0.61573 0.50842 +ALA 172 -0.64015 0.21417 0.73779 +ASP 173 -0.69051 -0.25229 0.67790 +ASP 174 -0.75507 -0.28624 0.58987 +LYS 175 -0.78342 0.51222 0.35197 +THR 176 -0.78802 0.18684 0.58661 +ALA 177 -0.56701 0.24207 0.78734 +ILE 178 -0.74672 0.07839 0.66051 +GLU 179 -0.86014 -0.18412 0.47566 +SER 180 -0.70384 -0.04300 0.70905 +ALA 181 -0.63944 0.15083 0.75390 +LEU 182 -0.82766 -0.16327 0.53696 +THR 183 -0.77979 0.22476 0.58431 +ALA 184 -0.59804 0.21766 0.77134 +LEU 185 -0.79698 0.47085 0.37831 +GLU 186 -0.83250 0.31786 0.45377 +THR 187 -0.76832 0.20535 0.60623 +ALA 188 -0.59560 0.21624 0.77363 +LEU 189 -0.82877 -0.24275 0.50419 +LYS 190 -0.79924 -0.34222 0.49406 +GLY 191 0.00000 0.00000 0.00000 +GLU 192 -0.81825 -0.56524 0.10474 +ASP 193 -0.90619 0.42237 0.02063 +LYS 194 -0.69716 0.52720 0.48582 +ALA 195 -0.63059 0.20972 0.74724 +ALA 196 -0.63632 0.19792 0.74560 +ILE 197 -0.71777 0.07068 0.69268 +GLU 198 -0.71432 -0.10371 0.69209 +ALA 199 -0.60145 0.22621 0.76622 +LYS 200 -0.75114 -0.63684 0.17384 +MET 201 -0.76426 0.00722 0.64486 +GLN 202 -0.72654 0.41506 0.54759 +GLU 203 -0.68703 0.48868 0.53776 +LEU 204 -0.82952 0.40076 0.38897 +ALA 205 -0.66201 0.17782 0.72809 +GLN 206 -0.74647 -0.20772 0.63217 +VAL 207 -0.65841 -0.12624 0.74200 +SER 208 -0.80525 -0.30587 0.50795 +GLN 209 -0.83188 0.25177 0.49456 +LYS 210 -0.87883 0.47159 -0.07250 +LEU 211 -0.77839 0.49899 0.38096 +MET 212 -0.84494 -0.48312 0.22950 +GLU 213 -0.43084 0.65649 0.61919 +ILE 214 -0.72430 0.08074 0.68474 +ALA 215 -0.61212 0.19756 0.76569 +GLN 216 -0.84575 0.50212 -0.18052 +D 217 0.00000 0.00000 0.00000 +ASN 218 -0.03093 -0.97884 0.20229 +ARG 219 -0.81533 0.02652 -0.57839 +LEU 220 -0.94582 -0.30543 0.11018 +LEU 221 -0.97412 -0.20249 0.10043 +LEU 222 -0.94423 -0.11954 0.30683 +THR 223 -0.84300 -0.06690 0.53373 +GLY 224 0.00000 0.00000 0.00000 + symetr 1 +nsup=223 nstart_sup= 2 + ITEL + 1 21 0 + 2 6 1 + 3 5 1 + 4 5 1 + 5 5 1 + 6 16 1 + 7 6 1 + 8 11 2 + 9 20 1 + 10 5 1 + 11 12 1 + 12 5 1 + 13 10 1 + 14 4 1 + 15 15 1 + 16 11 1 + 17 2 1 + 18 10 1 + 19 10 1 + 20 6 1 + 21 2 1 + 22 11 1 + 23 11 1 + 24 5 1 + 25 4 1 + 26 9 1 + 27 19 1 + 28 14 1 + 29 11 1 + 30 11 1 + 31 4 2 + 32 20 1 + 33 11 1 + 34 19 1 + 35 17 1 + 36 12 1 + 37 13 1 + 38 6 1 + 39 3 1 + 40 12 1 + 41 11 1 + 42 9 1 + 43 15 1 + 44 16 1 + 45 14 1 + 46 13 1 + 47 12 1 + 48 9 1 + 49 6 1 + 50 12 1 + 51 4 1 + 52 17 1 + 53 6 1 + 54 5 1 + 55 13 1 + 56 10 1 + 57 15 1 + 58 18 1 + 59 19 1 + 60 18 1 + 61 9 1 + 62 9 1 + 63 16 1 + 64 14 1 + 65 19 1 + 66 12 1 + 67 5 1 + 68 10 1 + 69 13 1 + 70 3 1 + 71 14 1 + 72 5 1 + 73 16 1 + 74 10 1 + 75 4 1 + 76 14 2 + 77 20 1 + 78 9 2 + 79 20 1 + 80 18 1 + 81 10 1 + 82 2 2 + 83 20 1 + 84 13 1 + 85 4 1 + 86 15 1 + 87 6 1 + 88 11 1 + 89 3 1 + 90 16 1 + 91 4 1 + 92 16 1 + 93 9 1 + 94 16 1 + 95 10 1 + 96 4 1 + 97 5 1 + 98 17 1 + 99 6 1 + 100 12 1 + 101 9 1 + 102 19 1 + 103 16 1 + 104 19 1 + 105 14 1 + 106 12 1 + 107 10 1 + 108 19 1 + 109 15 1 + 110 13 1 + 111 19 1 + 112 4 1 + 113 11 1 + 114 4 1 + 115 19 1 + 116 9 1 + 117 12 1 + 118 12 1 + 119 10 1 + 120 5 1 + 121 14 1 + 122 15 1 + 123 16 1 + 124 15 1 + 125 4 1 + 126 13 1 + 127 19 1 + 128 2 1 + 129 6 1 + 130 18 1 + 131 16 1 + 132 9 1 + 133 15 1 + 134 9 1 + 135 14 1 + 136 9 1 + 137 15 1 + 138 9 1 + 139 16 1 + 140 18 1 + 141 19 1 + 142 3 1 + 143 15 1 + 144 15 1 + 145 5 1 + 146 6 1 + 147 13 1 + 148 11 1 + 149 18 1 + 150 14 1 + 151 13 1 + 152 10 1 + 153 16 1 + 154 17 1 + 155 5 1 + 156 5 1 + 157 17 1 + 158 12 1 + 159 11 1 + 160 18 1 + 161 19 1 + 162 13 1 + 163 6 1 + 164 15 1 + 165 15 1 + 166 9 1 + 167 10 1 + 168 16 1 + 169 19 1 + 170 5 2 + 171 20 1 + 172 9 1 + 173 16 1 + 174 16 1 + 175 19 1 + 176 11 1 + 177 9 1 + 178 4 1 + 179 15 1 + 180 12 1 + 181 9 1 + 182 5 1 + 183 11 1 + 184 9 1 + 185 5 1 + 186 15 1 + 187 11 1 + 188 9 1 + 189 5 1 + 190 19 1 + 191 10 1 + 192 15 1 + 193 16 1 + 194 19 1 + 195 9 1 + 196 9 1 + 197 4 1 + 198 15 1 + 199 9 1 + 200 19 1 + 201 2 1 + 202 13 1 + 203 15 1 + 204 5 1 + 205 9 1 + 206 13 1 + 207 6 1 + 208 12 1 + 209 13 1 + 210 19 1 + 211 5 1 + 212 2 1 + 213 15 1 + 214 4 1 + 215 9 1 + 216 13 0 + 217 21 0 + 218 14 1 + 219 18 1 + 220 5 1 + 221 5 1 + 222 5 1 + 223 11 1 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +VAL 2 -180.0 180.0 +LEU 3 -180.0 180.0 +LEU 4 -180.0 180.0 +LEU 5 -180.0 180.0 +ASP 6 -180.0 180.0 +VAL 7 -180.0 180.0 +THR 8 -180.0 180.0 +PRO 9 -180.0 180.0 +LEU 10 -180.0 180.0 +SER 11 -180.0 180.0 +LEU 12 -180.0 180.0 +GLY 13 -180.0 180.0 +ILE 14 -180.0 180.0 +GLU 15 -180.0 180.0 +THR 16 -180.0 180.0 +MET 17 -180.0 180.0 +GLY 18 -180.0 180.0 +GLY 19 -180.0 180.0 +VAL 20 -180.0 180.0 +MET 21 -180.0 180.0 +THR 22 -180.0 180.0 +THR 23 -180.0 180.0 +LEU 24 -180.0 180.0 +ILE 25 -180.0 180.0 +ALA 26 -180.0 180.0 +LYS 27 -180.0 180.0 +ASN 28 -180.0 180.0 +THR 29 -180.0 180.0 +THR 30 -180.0 180.0 +ILE 31 -180.0 180.0 +PRO 32 -180.0 180.0 +THR 33 -180.0 180.0 +LYS 34 -180.0 180.0 +HIS 35 -180.0 180.0 +SER 36 -180.0 180.0 +GLN 37 -180.0 180.0 +VAL 38 -180.0 180.0 +PHE 39 -180.0 180.0 +SER 40 -180.0 180.0 +THR 41 -180.0 180.0 +ALA 42 -180.0 180.0 +GLU 43 -180.0 180.0 +ASP 44 -180.0 180.0 +ASN 45 -180.0 180.0 +GLN 46 -180.0 180.0 +SER 47 -180.0 180.0 +ALA 48 -180.0 180.0 +VAL 49 -180.0 180.0 +SER 50 -180.0 180.0 +ILE 51 -180.0 180.0 +HIS 52 -180.0 180.0 +VAL 53 -180.0 180.0 +LEU 54 -180.0 180.0 +GLN 55 -180.0 180.0 +GLY 56 -180.0 180.0 +GLU 57 -180.0 180.0 +ARG 58 -180.0 180.0 +LYS 59 -180.0 180.0 +ARG 60 -180.0 180.0 +ALA 61 -180.0 180.0 +ALA 62 -180.0 180.0 +ASP 63 -180.0 180.0 +ASN 64 -180.0 180.0 +LYS 65 -180.0 180.0 +SER 66 -180.0 180.0 +LEU 67 -180.0 180.0 +GLY 68 -180.0 180.0 +GLN 69 -180.0 180.0 +PHE 70 -180.0 180.0 +ASN 71 -180.0 180.0 +LEU 72 -180.0 180.0 +ASP 73 -180.0 180.0 +GLY 74 -180.0 180.0 +ILE 75 -180.0 180.0 +ASN 76 -180.0 180.0 +PRO 77 -180.0 180.0 +ALA 78 -180.0 180.0 +PRO 79 -180.0 180.0 +ARG 80 -180.0 180.0 +GLY 81 -180.0 180.0 +MET 82 -180.0 180.0 +PRO 83 -180.0 180.0 +GLN 84 -180.0 180.0 +ILE 85 -180.0 180.0 +GLU 86 -180.0 180.0 +VAL 87 -180.0 180.0 +THR 88 -180.0 180.0 +PHE 89 -180.0 180.0 +ASP 90 -180.0 180.0 +ILE 91 -180.0 180.0 +ASP 92 -180.0 180.0 +ALA 93 -180.0 180.0 +ASP 94 -180.0 180.0 +GLY 95 -180.0 180.0 +ILE 96 -180.0 180.0 +LEU 97 -180.0 180.0 +HIS 98 -180.0 180.0 +VAL 99 -180.0 180.0 +SER 100 -180.0 180.0 +ALA 101 -180.0 180.0 +LYS 102 -180.0 180.0 +ASP 103 -180.0 180.0 +LYS 104 -180.0 180.0 +ASN 105 -180.0 180.0 +SER 106 -180.0 180.0 +GLY 107 -180.0 180.0 +LYS 108 -180.0 180.0 +GLU 109 -180.0 180.0 +GLN 110 -180.0 180.0 +LYS 111 -180.0 180.0 +ILE 112 -180.0 180.0 +THR 113 -180.0 180.0 +ILE 114 -180.0 180.0 +LYS 115 -180.0 180.0 +ALA 116 -180.0 180.0 +SER 117 -180.0 180.0 +SER 118 -180.0 180.0 +GLY 119 -180.0 180.0 +LEU 120 -180.0 180.0 +ASN 121 -180.0 180.0 +GLU 122 -180.0 180.0 +ASP 123 -180.0 180.0 +GLU 124 -180.0 180.0 +ILE 125 -180.0 180.0 +GLN 126 -180.0 180.0 +LYS 127 -180.0 180.0 +MET 128 -180.0 180.0 +VAL 129 -180.0 180.0 +ARG 130 -180.0 180.0 +ASP 131 -180.0 180.0 +ALA 132 -180.0 180.0 +GLU 133 -180.0 180.0 +ALA 134 -180.0 180.0 +ASN 135 -180.0 180.0 +ALA 136 -180.0 180.0 +GLU 137 -180.0 180.0 +ALA 138 -180.0 180.0 +ASP 139 -180.0 180.0 +ARG 140 -180.0 180.0 +LYS 141 -180.0 180.0 +PHE 142 -180.0 180.0 +GLU 143 -180.0 180.0 +GLU 144 -180.0 180.0 +LEU 145 -180.0 180.0 +VAL 146 -180.0 180.0 +GLN 147 -180.0 180.0 +THR 148 -180.0 180.0 +ARG 149 -180.0 180.0 +ASN 150 -180.0 180.0 +GLN 151 -180.0 180.0 +GLY 152 -180.0 180.0 +ASP 153 -180.0 180.0 +HIS 154 -180.0 180.0 +LEU 155 -180.0 180.0 +LEU 156 -180.0 180.0 +HIS 157 -180.0 180.0 +SER 158 -180.0 180.0 +THR 159 -180.0 180.0 +ARG 160 -180.0 180.0 +LYS 161 -180.0 180.0 +GLN 162 -180.0 180.0 +VAL 163 -180.0 180.0 +GLU 164 -180.0 180.0 +GLU 165 -180.0 180.0 +ALA 166 -180.0 180.0 +GLY 167 -180.0 180.0 +ASP 168 -180.0 180.0 +LYS 169 -180.0 180.0 +LEU 170 -180.0 180.0 +PRO 171 -180.0 180.0 +ALA 172 -180.0 180.0 +ASP 173 -180.0 180.0 +ASP 174 -180.0 180.0 +LYS 175 -180.0 180.0 +THR 176 -180.0 180.0 +ALA 177 -180.0 180.0 +ILE 178 -180.0 180.0 +GLU 179 -180.0 180.0 +SER 180 -180.0 180.0 +ALA 181 -180.0 180.0 +LEU 182 -180.0 180.0 +THR 183 -180.0 180.0 +ALA 184 -180.0 180.0 +LEU 185 -180.0 180.0 +GLU 186 -180.0 180.0 +THR 187 -180.0 180.0 +ALA 188 -180.0 180.0 +LEU 189 -180.0 180.0 +LYS 190 -180.0 180.0 +GLY 191 -180.0 180.0 +GLU 192 -180.0 180.0 +ASP 193 -180.0 180.0 +LYS 194 -180.0 180.0 +ALA 195 -180.0 180.0 +ALA 196 -180.0 180.0 +ILE 197 -180.0 180.0 +GLU 198 -180.0 180.0 +ALA 199 -180.0 180.0 +LYS 200 -180.0 180.0 +MET 201 -180.0 180.0 +GLN 202 -180.0 180.0 +GLU 203 -180.0 180.0 +LEU 204 -180.0 180.0 +ALA 205 -180.0 180.0 +GLN 206 -180.0 180.0 +VAL 207 -180.0 180.0 +SER 208 -180.0 180.0 +GLN 209 -180.0 180.0 +LYS 210 -180.0 180.0 +LEU 211 -180.0 180.0 +MET 212 -180.0 180.0 +GLU 213 -180.0 180.0 +ILE 214 -180.0 180.0 +ALA 215 -180.0 180.0 +GLN 216 -180.0 180.0 +D 217 -180.0 180.0 +ASN 218 -180.0 180.0 +ARG 219 -180.0 180.0 +LEU 220 -180.0 180.0 +LEU 221 -180.0 180.0 +LEU 222 -180.0 180.0 +THR 223 -180.0 180.0 +GLY 224 -180.0 180.0 +nsup=223 + nsup= 223 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 224 + IZ_SC= 0 + After read_dist_constr nhpb 0 + Processor 0 CG group 0 absolute rank 0 nhpb + 0 link_start= 1 link_end 0 + Contact order: 0.163128306878307 + Shifting contacts: 2 2 + 1 LEU 12 THR 8 + 2 GLY 19 GLU 15 + 3 VAL 20 THR 16 + 4 MET 21 GLY 13 + 5 THR 22 ILE 14 + 6 THR 22 THR 16 + 7 THR 23 SER 11 + 8 THR 23 GLY 13 + 9 LEU 24 GLY 13 + 10 LEU 24 ILE 14 + 11 ILE 25 LEU 12 + 12 ALA 26 SER 11 + 13 ALA 26 THR 23 + 14 LYS 27 LEU 10 + 15 ASN 28 VAL 7 + 16 THR 29 THR 8 + 17 THR 29 ILE 25 + 18 THR 29 ALA 26 + 19 THR 30 LEU 5 + 20 THR 30 VAL 7 + 21 ILE 31 ASP 6 + 22 ILE 31 THR 8 + 23 THR 33 ILE 25 + 24 THR 33 THR 29 + 25 HIS 35 ILE 25 + 26 GLN 37 LEU 24 + 27 PHE 39 ILE 14 + 28 ALA 42 MET 17 + 29 GLN 46 THR 41 + 30 GLN 46 GLU 43 + 31 ILE 51 ILE 14 + 32 HIS 52 GLU 15 + 33 VAL 53 ILE 14 + 34 LEU 54 GLY 13 + 35 LEU 54 MET 21 + 36 GLN 55 LEU 10 + 37 GLN 55 LEU 12 + 38 GLY 56 LEU 10 + 39 GLY 56 SER 11 + 40 GLU 57 LEU 10 + 41 GLU 57 SER 11 + 42 GLU 57 LYS 27 + 43 ALA 61 GLU 15 + 44 ALA 61 GLY 19 + 45 ALA 61 MET 21 + 46 ALA 61 LEU 54 + 47 ASP 63 ARG 58 + 48 ASP 63 ARG 60 + 49 ASN 64 MET 21 + 50 ASN 64 LEU 54 + 51 ASN 64 GLY 56 + 52 ASN 64 ALA 61 + 53 SER 66 HIS 52 + 54 SER 66 LEU 54 + 55 LEU 67 VAL 53 + 56 LEU 67 GLN 55 + 57 GLY 68 VAL 53 + 58 GLN 69 HIS 52 + 59 PHE 70 ILE 51 + 60 ASN 71 SER 50 + 61 LEU 72 VAL 49 + 62 ASP 73 ALA 48 + 63 ILE 75 SER 47 + 64 ILE 75 ALA 48 + 65 ILE 75 VAL 49 + 66 ILE 75 LEU 72 + 67 PRO 77 ASN 45 + 68 PRO 79 ASP 44 + 69 GLY 81 SER 40 + 70 GLY 81 THR 41 + 71 MET 82 PRO 79 + 72 PRO 83 SER 40 + 73 PRO 83 THR 41 + 74 PRO 83 ILE 75 + 75 PRO 83 ALA 78 + 76 GLN 84 VAL 38 + 77 ILE 85 VAL 49 + 78 ILE 85 LEU 72 + 79 GLU 86 SER 36 + 80 GLU 86 VAL 38 + 81 VAL 87 ILE 14 + 82 VAL 87 LEU 24 + 83 VAL 87 PHE 39 + 84 VAL 87 ILE 51 + 85 THR 88 LYS 34 + 86 THR 88 SER 36 + 87 PHE 89 LEU 12 + 88 PHE 89 GLY 13 + 89 PHE 89 LEU 24 + 90 PHE 89 ILE 25 + 91 PHE 89 VAL 53 + 92 ASP 90 LYS 34 + 93 ILE 91 ILE 25 + 94 ILE 91 ILE 31 + 95 ILE 91 THR 33 + 96 ALA 93 PRO 32 + 97 GLY 95 ILE 31 + 98 GLY 95 ILE 91 + 99 GLY 95 ASP 92 + 100 ILE 96 ASP 92 + 101 LEU 97 LEU 12 + 102 LEU 97 PHE 89 + 103 LEU 97 ILE 91 + 104 HIS 98 ASP 90 + 105 VAL 99 VAL 53 + 106 VAL 99 PHE 89 + 107 SER 100 THR 88 + 108 ALA 101 ILE 51 + 109 ALA 101 LEU 72 + 110 ALA 101 ILE 85 + 111 ALA 101 VAL 87 + 112 ASP 103 ILE 75 + 113 ASP 103 ILE 85 + 114 LYS 104 GLN 84 + 115 LYS 104 GLU 86 + 116 ASN 105 ASN 76 + 117 SER 106 ASP 103 + 118 GLY 107 LYS 102 + 119 LYS 108 GLY 74 + 120 GLU 109 SER 100 + 121 GLU 109 LYS 102 + 122 GLN 110 PHE 70 + 123 GLN 110 LEU 72 + 124 LYS 111 SER 100 + 125 ILE 112 PHE 70 + 126 ILE 112 VAL 99 + 127 THR 113 HIS 98 + 128 ILE 114 LEU 67 + 129 ILE 114 LEU 97 + 130 ALA 116 GLY 95 + 131 ALA 116 ILE 96 + 132 SER 118 ILE 114 + 133 SER 118 LYS 115 + 134 GLY 119 GLN 55 + 135 GLY 119 LYS 65 + 136 GLY 119 LEU 67 + 137 LEU 120 LEU 10 + 138 LEU 120 GLN 55 + 139 LEU 120 LYS 65 + 140 GLU 124 LEU 120 + 141 GLU 124 ASN 121 + 142 ILE 125 PRO 9 + 143 ILE 125 LEU 10 + 144 ILE 125 LEU 120 + 145 ILE 125 GLU 122 + 146 MET 128 LEU 10 + 147 MET 128 GLY 56 + 148 VAL 129 GLN 126 + 149 ARG 130 GLN 126 + 150 ASP 131 LYS 127 + 151 ALA 132 ARG 58 + 152 ALA 136 GLU 133 + 153 ALA 138 ASN 135 + 154 ASP 139 ARG 58 + 155 ASP 139 LYS 59 + 156 PHE 142 VAL 20 + 157 PHE 142 ARG 60 + 158 GLU 144 LYS 141 + 159 LEU 145 PHE 142 + 160 VAL 146 GLY 18 + 161 VAL 146 VAL 20 + 162 VAL 146 PHE 142 + 163 VAL 146 GLU 143 + 164 THR 148 LEU 145 + 165 ARG 149 VAL 146 + 166 ASN 150 MET 17 + 167 ASN 150 VAL 146 + 168 GLN 151 GLN 147 + 169 GLN 151 THR 148 + 170 LEU 155 GLY 152 + 171 LEU 156 ASP 153 + 172 HIS 157 ARG 80 + 173 SER 158 HIS 154 + 174 THR 159 LEU 155 + 175 ARG 160 LEU 156 + 176 GLN 162 SER 158 + 177 GLN 162 THR 159 + 178 LYS 169 ALA 166 + 179 LEU 170 VAL 163 + 180 LEU 170 ALA 166 + 181 ASP 174 LEU 170 + 182 ASP 174 PRO 171 + 183 LYS 175 VAL 163 + 184 LYS 175 LEU 170 + 185 GLU 179 LYS 175 + 186 LEU 182 LEU 156 + 187 LEU 182 THR 159 + 188 LEU 182 ARG 160 + 189 LEU 182 ILE 178 + 190 LEU 182 GLU 179 + 191 ALA 184 ALA 181 + 192 LEU 185 GLY 152 + 193 LEU 185 LEU 155 + 194 LEU 185 LEU 156 + 195 LEU 185 LEU 182 + 196 GLU 186 LEU 156 + 197 THR 187 ALA 184 + 198 ALA 188 LEU 185 + 199 LEU 189 ARG 149 + 200 LEU 189 GLY 152 + 201 LEU 189 ASP 153 + 202 LEU 189 LEU 156 + 203 LEU 189 LEU 185 + 204 LYS 190 THR 187 + 205 GLU 192 LEU 145 + 206 LYS 194 GLU 144 + 207 LYS 194 LEU 145 + 208 LYS 194 THR 148 + 209 ALA 196 ALA 188 + 210 ALA 196 ASP 193 + 211 ILE 197 THR 148 + 212 ILE 197 ARG 149 + 213 ILE 197 ALA 188 + 214 ILE 197 LEU 189 + 215 GLU 198 THR 148 + 216 GLU 198 LYS 194 + 217 GLU 198 ALA 195 + 218 ALA 199 ALA 196 + 219 LYS 200 ALA 184 + 220 LYS 200 LEU 185 + 221 MET 201 GLY 152 + 222 MET 201 LEU 155 + 223 MET 201 LEU 185 + 224 GLN 202 ALA 199 + 225 GLU 203 ALA 181 + 226 GLU 203 LYS 200 + 227 LEU 204 LEU 155 + 228 LEU 204 THR 159 + 229 LEU 204 ILE 178 + 230 LEU 204 ALA 181 + 231 LEU 204 LEU 182 + 232 LEU 204 LEU 185 + 233 GLN 206 GLN 202 + 234 VAL 207 ALA 177 + 235 VAL 207 ILE 178 + 236 VAL 207 LEU 204 + 237 SER 208 ILE 178 + 238 SER 208 LEU 204 + 239 LYS 210 PRO 171 + 240 LEU 211 GLN 162 + 241 LEU 211 VAL 163 + 242 LEU 211 LEU 170 + 243 LEU 211 ILE 178 + 244 LEU 211 SER 208 + 245 MET 212 SER 208 + 246 GLU 213 LYS 210 + 247 ILE 214 ALA 166 + 248 ILE 214 LYS 169 + 249 ILE 214 LEU 170 + 250 ILE 214 LYS 210 + 251 ILE 214 LEU 211 + 252 ALA 215 GLN 162 + 253 ALA 215 LEU 211 + 254 ALA 215 MET 212 + 255 ARG 219 THR 16 + 256 LEU 220 MET 17 + 257 LEU 220 SER 40 + 258 LEU 220 ALA 42 + 259 LEU 220 ARG 80 + 260 LEU 220 GLY 81 + 261 LEU 221 ILE 14 + 262 LEU 221 THR 16 + 263 LEU 221 PHE 39 + 264 LEU 221 VAL 49 + 265 LEU 221 ILE 51 + 266 LEU 222 MET 17 + 267 LEU 222 ALA 42 + 268 THR 223 GLN 46 + 269 THR 223 ALA 48 + 270 GLY 224 SER 50 + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 +LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 +LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 +LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 +ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 +VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 +THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 +PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 +LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 +SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 +LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 +GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000 +ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 +GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 +THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 +MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 +GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000 +GLY 19 3.806 92.794 38.234 0.000 0.000 0.000 +VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 +MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 +THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 +THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 +LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 +ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 +ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 +LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 +ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 +THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 +THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 +ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 +PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 +THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 +LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 +HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 +SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 +GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 +VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 +PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 +SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 +THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 +ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 +GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 +ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 +ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 +GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 +SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 +ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 +VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 +SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 +ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 +HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 +VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 +LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 +GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 +GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000 +GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 +ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 +LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 +ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 +ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 +ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 +ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 +ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 +LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 +SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 +LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 +GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000 +GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 +PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 +ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 +LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 +ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 +GLY 74 3.805 135.997 176.317 0.000 0.000 0.000 +ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 +ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 +PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 +ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 +PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 +ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 +GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000 +MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 +PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 +GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 +ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 +GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 +VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 +THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 +PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 +ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 +ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 +ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 +ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 +ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 +GLY 95 3.805 89.139 57.212 0.000 0.000 0.000 +ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 +LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 +HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 +VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 +SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 +ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 +LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 +ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 +LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 +ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 +SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 +GLY 107 3.772 99.179 22.308 0.000 0.000 0.000 +LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 +GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 +GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 +LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 +ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 +THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 +ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 +LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 +ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 +SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 +SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 +GLY 119 3.776 123.439 96.919 0.000 0.000 0.000 +LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 +ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 +GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 +ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 +GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 +ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 +GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 +LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 +MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 +VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 +ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 +ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 +ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 +GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 +ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 +ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 +ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 +GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 +ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 +ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 +ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 +LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 +PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 +GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 +GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 +LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 +VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 +GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 +THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 +ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 +ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 +GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 +GLY 152 3.802 89.389 50.319 0.000 0.000 0.000 +ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 +HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 +LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 +LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 +HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 +SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 +THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 +ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 +LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 +GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 +VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 +GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 +GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 +ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 +GLY 167 3.798 95.561 49.604 0.000 0.000 0.000 +ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 +LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 +LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 +PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 +ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 +ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 +ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 +LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 +THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 +ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 +ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 +GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 +SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 +ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 +LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 +THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 +ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 +LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 +GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 +THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 +ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384 +LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710 +LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709 +GLY 191 3.808 91.003 62.727 0.000 0.000 0.000 +GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502 +ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796 +LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661 +ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323 +ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134 +ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174 +GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522 +ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552 +LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731 +MET 201 3.814 92.854 44.761 2.525 139.841 -89.359 +GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839 +GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738 +LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145 +ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275 +GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190 +VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656 +SER 208 3.832 101.620 34.537 1.282 143.635 -121.055 +GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020 +LYS 210 3.814 95.192 110.680 2.590 151.502 8.740 +LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360 +MET 212 3.799 90.344 50.640 1.943 147.665 -154.591 +GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325 +ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275 +ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533 +GLN 216 3.804 89.576 48.196 2.380 147.752 19.775 +D 217 5.724 108.872 -164.593 0.000 180.000 180.000 +ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323 +ARG 219 3.841 137.249 32.484 3.520 144.620 87.375 +LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164 +LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618 +LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286 +THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144 +GLY 224 3.920 114.807 -120.050 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Energy evaluation or minimization calculation. + +******************************************************************************** + + Time for energy evaluation 2.343750000000000E-002 + +Virtual-chain energies: + +EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -1.339956E+03 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.341222E+02 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 1.149800E+01 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.023075E+03 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.778137E+02 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 2.530101E+02 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 3.390650E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 4.247936E+04 (total) +PP contact map: + 1 VAL 2 LEU 4 + 2 ASP 6 THR 29 + 3 ASP 6 THR 30 + 4 VAL 7 PRO 9 + 5 VAL 7 LYS 27 + 6 VAL 7 ASN 28 + 7 VAL 7 THR 29 + 8 VAL 7 THR 30 + 9 THR 8 LEU 10 + 10 THR 8 LYS 27 + 11 THR 8 ASN 28 + 12 PRO 9 LYS 27 + 13 LEU 10 ALA 26 + 14 LEU 10 LYS 27 + 15 LEU 10 GLN 55 + 16 LEU 10 GLY 56 + 17 SER 11 THR 23 + 18 SER 11 LEU 24 + 19 SER 11 ILE 25 + 20 SER 11 ALA 26 + 21 SER 11 LEU 54 + 22 SER 11 GLN 55 + 23 LEU 12 THR 22 + 24 LEU 12 THR 23 + 25 LEU 12 LEU 24 + 26 LEU 12 VAL 53 + 27 LEU 12 LEU 54 + 28 GLY 13 MET 21 + 29 GLY 13 THR 22 + 30 GLY 13 THR 23 + 31 GLY 13 HIS 52 + 32 GLY 13 VAL 53 + 33 GLY 13 LEU 54 + 34 ILE 14 VAL 20 + 35 ILE 14 MET 21 + 36 ILE 14 ILE 51 + 37 ILE 14 HIS 52 + 38 ILE 14 VAL 53 + 39 GLU 15 GLY 19 + 40 GLU 15 VAL 20 + 41 GLU 15 MET 21 + 42 THR 16 GLY 18 + 43 THR 16 GLY 19 + 44 THR 16 ARG 219 + 45 THR 16 LEU 220 + 46 THR 16 LEU 221 + 47 MET 17 GLY 19 + 48 GLY 18 VAL 20 + 49 GLY 19 LYS 59 + 50 GLY 19 ARG 60 + 51 GLY 19 ALA 61 + 52 VAL 20 LYS 59 + 53 VAL 20 ARG 60 + 54 THR 23 ILE 25 + 55 ALA 26 ASN 28 + 56 LYS 27 THR 29 + 57 THR 30 PRO 32 + 58 ILE 31 THR 33 + 59 ILE 31 ILE 91 + 60 ILE 31 ASP 92 + 61 PRO 32 ASP 90 + 62 PRO 32 ILE 91 + 63 PRO 32 ASP 92 + 64 THR 33 PHE 89 + 65 THR 33 ASP 90 + 66 LYS 34 THR 88 + 67 LYS 34 PHE 89 + 68 HIS 35 VAL 87 + 69 HIS 35 THR 88 + 70 SER 36 GLU 86 + 71 SER 36 VAL 87 + 72 GLN 37 ILE 85 + 73 GLN 37 GLU 86 + 74 VAL 38 GLN 84 + 75 VAL 38 ILE 85 + 76 VAL 38 GLU 86 + 77 PHE 39 PRO 83 + 78 PHE 39 GLN 84 + 79 PHE 39 ILE 85 + 80 PHE 39 ASN 218 + 81 PHE 39 ARG 219 + 82 PHE 39 LEU 220 + 83 SER 40 ARG 80 + 84 SER 40 GLY 81 + 85 SER 40 MET 82 + 86 SER 40 PRO 83 + 87 SER 40 ARG 219 + 88 SER 40 LEU 220 + 89 THR 41 GLU 43 + 90 THR 41 ARG 80 + 91 THR 41 LEU 220 + 92 THR 41 LEU 221 + 93 ALA 42 ARG 80 + 94 GLU 43 ASN 45 + 95 GLU 43 PRO 79 + 96 GLU 43 ARG 80 + 97 ASP 44 GLN 46 + 98 ASP 44 PRO 77 + 99 ASP 44 ALA 78 +100 ASP 44 PRO 79 +101 ASN 45 SER 47 +102 ASN 45 PRO 77 +103 GLN 46 ALA 48 +104 GLN 46 ILE 75 +105 SER 47 LEU 72 +106 SER 47 ASP 73 +107 SER 47 GLY 74 +108 ALA 48 ASN 71 +109 ALA 48 LEU 72 +110 ALA 48 LEU 222 +111 VAL 49 PHE 70 +112 VAL 49 ASN 71 +113 VAL 49 LEU 221 +114 VAL 49 LEU 222 +115 VAL 49 THR 223 +116 SER 50 GLN 69 +117 SER 50 PHE 70 +118 SER 50 ASN 71 +119 ILE 51 GLY 68 +120 ILE 51 GLN 69 +121 HIS 52 LEU 67 +122 HIS 52 GLY 68 +123 VAL 53 LYS 65 +124 VAL 53 SER 66 +125 VAL 53 LEU 67 +126 LEU 54 ASN 64 +127 LEU 54 LYS 65 +128 LEU 54 SER 66 +129 GLN 55 ASN 64 +130 GLY 56 ARG 58 +131 GLU 57 LYS 59 +132 ARG 58 ARG 60 +133 LYS 59 ALA 61 +134 ARG 60 ALA 62 +135 ARG 60 ASP 63 +136 ALA 61 ASP 63 +137 ALA 62 ASN 64 +138 LYS 65 LEU 67 +139 SER 66 GLY 68 +140 LEU 72 GLY 74 +141 ASP 73 ILE 75 +142 ILE 75 PRO 77 +143 ALA 78 ARG 80 +144 PRO 79 GLY 81 +145 ARG 80 MET 82 +146 GLY 81 PRO 83 +147 GLN 84 LYS 102 +148 GLN 84 ASP 103 +149 ILE 85 ALA 101 +150 ILE 85 LYS 102 +151 ILE 85 ASP 103 +152 GLU 86 SER 100 +153 GLU 86 ALA 101 +154 VAL 87 VAL 99 +155 VAL 87 SER 100 +156 THR 88 HIS 98 +157 THR 88 VAL 99 +158 PHE 89 LEU 97 +159 PHE 89 HIS 98 +160 ASP 90 ILE 96 +161 ASP 90 LEU 97 +162 ILE 91 ALA 93 +163 ILE 91 ASP 94 +164 ILE 91 GLY 95 +165 ILE 91 ILE 96 +166 ILE 91 LEU 97 +167 ASP 92 ASP 94 +168 ASP 92 GLY 95 +169 ALA 93 GLY 95 +170 ASP 94 ILE 96 +171 GLY 95 LYS 115 +172 ILE 96 THR 113 +173 ILE 96 ILE 114 +174 ILE 96 LYS 115 +175 LEU 97 ILE 112 +176 LEU 97 THR 113 +177 HIS 98 LYS 111 +178 HIS 98 ILE 112 +179 HIS 98 THR 113 +180 VAL 99 GLN 110 +181 VAL 99 LYS 111 +182 SER 100 GLU 109 +183 SER 100 GLN 110 +184 ALA 101 LYS 108 +185 ALA 101 GLU 109 +186 LYS 102 LYS 104 +187 LYS 102 SER 106 +188 LYS 102 GLY 107 +189 LYS 102 LYS 108 +190 ASP 103 ASN 105 +191 ASP 103 SER 106 +192 ASP 103 GLY 107 +193 LYS 104 SER 106 +194 ASN 105 GLY 107 +195 SER 106 LYS 108 +196 ILE 114 ALA 116 +197 ILE 114 SER 117 +198 LYS 115 SER 117 +199 ALA 116 SER 118 +200 LEU 120 GLU 122 +201 LEU 120 ASP 123 +202 LEU 120 GLU 124 +203 ASN 121 ASP 123 +204 ASN 121 GLU 124 +205 GLU 122 GLU 124 +206 GLU 122 ILE 125 +207 ASP 123 ILE 125 +208 ASP 123 GLN 126 +209 ASP 123 LYS 127 +210 GLU 124 GLN 126 +211 GLU 124 LYS 127 +212 ILE 125 LYS 127 +213 ILE 125 MET 128 +214 GLN 126 MET 128 +215 GLN 126 VAL 129 +216 LYS 127 VAL 129 +217 LYS 127 ARG 130 +218 LYS 127 ASP 131 +219 MET 128 ARG 130 +220 MET 128 ASP 131 +221 VAL 129 ASP 131 +222 VAL 129 ALA 132 +223 ARG 130 ALA 132 +224 ARG 130 GLU 133 +225 ARG 130 ALA 134 +226 ASP 131 GLU 133 +227 ASP 131 ALA 134 +228 ASP 131 ASN 135 +229 ALA 132 ALA 134 +230 ALA 132 ASN 135 +231 GLU 133 ASN 135 +232 ALA 134 ALA 136 +233 ASN 135 GLU 137 +234 ASN 135 ALA 138 +235 ALA 136 ALA 138 +236 ALA 136 ASP 139 +237 GLU 137 ASP 139 +238 GLU 137 ARG 140 +239 ALA 138 ARG 140 +240 ALA 138 LYS 141 +241 ASP 139 LYS 141 +242 ASP 139 PHE 142 +243 ARG 140 PHE 142 +244 ARG 140 GLU 143 +245 LYS 141 GLU 143 +246 LYS 141 GLU 144 +247 PHE 142 GLU 144 +248 PHE 142 LEU 145 +249 GLU 143 LEU 145 +250 GLU 143 VAL 146 +251 GLU 144 VAL 146 +252 GLU 144 GLN 147 +253 GLU 144 THR 148 +254 LEU 145 GLN 147 +255 LEU 145 THR 148 +256 LEU 145 ARG 149 +257 VAL 146 THR 148 +258 VAL 146 ARG 149 +259 VAL 146 ASN 150 +260 GLN 147 ARG 149 +261 GLN 147 ASN 150 +262 THR 148 ASN 150 +263 THR 148 GLN 151 +264 ARG 149 GLN 151 +265 ARG 149 GLY 152 +266 ASN 150 GLY 152 +267 ASN 150 ASP 153 +268 GLN 151 ASP 153 +269 GLN 151 HIS 154 +270 GLY 152 HIS 154 +271 GLY 152 LEU 155 +272 GLY 152 LEU 156 +273 ASP 153 LEU 155 +274 ASP 153 LEU 156 +275 ASP 153 HIS 157 +276 HIS 154 LEU 156 +277 HIS 154 HIS 157 +278 HIS 154 SER 158 +279 LEU 155 HIS 157 +280 LEU 155 SER 158 +281 LEU 155 THR 159 +282 LEU 156 SER 158 +283 LEU 156 THR 159 +284 HIS 157 THR 159 +285 HIS 157 ARG 160 +286 SER 158 ARG 160 +287 SER 158 LYS 161 +288 THR 159 LYS 161 +289 THR 159 GLN 162 +290 ARG 160 GLN 162 +291 ARG 160 VAL 163 +292 LYS 161 VAL 163 +293 LYS 161 GLU 164 +294 GLN 162 GLU 164 +295 GLN 162 GLU 165 +296 VAL 163 GLU 165 +297 VAL 163 ALA 166 +298 GLU 164 ALA 166 +299 GLU 165 GLY 167 +300 ALA 166 ASP 168 +301 ALA 166 LYS 169 +302 GLY 167 LYS 169 +303 ASP 168 LEU 170 +304 LEU 170 ALA 172 +305 LEU 170 ASP 174 +306 PRO 171 ASP 173 +307 PRO 171 ASP 174 +308 ALA 172 ASP 174 +309 ALA 172 LYS 175 +310 ASP 173 LYS 175 +311 ASP 173 THR 176 +312 ASP 174 THR 176 +313 ASP 174 ALA 177 +314 ASP 174 ILE 178 +315 LYS 175 ALA 177 +316 LYS 175 ILE 178 +317 THR 176 ILE 178 +318 THR 176 GLU 179 +319 ALA 177 GLU 179 +320 ALA 177 SER 180 +321 ILE 178 SER 180 +322 ILE 178 ALA 181 +323 GLU 179 ALA 181 +324 GLU 179 LEU 182 +325 SER 180 LEU 182 +326 SER 180 THR 183 +327 SER 180 ALA 184 +328 ALA 181 THR 183 +329 ALA 181 ALA 184 +330 ALA 181 LEU 185 +331 LEU 182 ALA 184 +332 LEU 182 LEU 185 +333 THR 183 LEU 185 +334 THR 183 GLU 186 +335 ALA 184 GLU 186 +336 ALA 184 THR 187 +337 LEU 185 THR 187 +338 LEU 185 ALA 188 +339 GLU 186 ALA 188 +340 GLU 186 LEU 189 +341 THR 187 LEU 189 +342 THR 187 LYS 190 +343 ALA 188 LYS 190 +344 LEU 189 GLY 191 +345 GLY 191 ASP 193 +346 GLU 192 LYS 194 +347 ASP 193 ALA 195 +348 ASP 193 ALA 196 +349 LYS 194 ALA 196 +350 LYS 194 ILE 197 +351 LYS 194 GLU 198 +352 ALA 195 ILE 197 +353 ALA 195 GLU 198 +354 ALA 196 GLU 198 +355 ALA 196 ALA 199 +356 ILE 197 ALA 199 +357 ILE 197 LYS 200 +358 GLU 198 LYS 200 +359 GLU 198 MET 201 +360 ALA 199 MET 201 +361 ALA 199 GLN 202 +362 LYS 200 GLN 202 +363 LYS 200 GLU 203 +364 MET 201 GLU 203 +365 MET 201 LEU 204 +366 GLN 202 LEU 204 +367 GLN 202 ALA 205 +368 GLU 203 ALA 205 +369 GLU 203 GLN 206 +370 LEU 204 GLN 206 +371 LEU 204 VAL 207 +372 ALA 205 VAL 207 +373 ALA 205 SER 208 +374 GLN 206 SER 208 +375 VAL 207 GLN 209 +376 SER 208 LYS 210 +377 SER 208 LEU 211 +378 GLN 209 LEU 211 +379 GLN 209 MET 212 +380 LYS 210 MET 212 +381 LYS 210 GLU 213 +382 LEU 211 GLU 213 +383 LEU 211 ILE 214 +384 LEU 211 ALA 215 +385 MET 212 ILE 214 +386 MET 212 ALA 215 +387 GLU 213 ALA 215 + Hairpins: + +SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 +THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 + +GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 +LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 + +GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 +LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -205.777318058350 + VDW energy between peptide-group centers: -424.035379958433 + + Electrostatic contacts before pruning: + 1 ASP 6 THR 30 -0.48153 + 2 VAL 7 ASN 28 -0.62398 + 3 VAL 7 THR 29 -0.57193 + 4 THR 8 LYS 27 -0.38379 + 5 PRO 9 LYS 27 -0.44119 + 6 LEU 10 ALA 26 -0.44236 + 7 LEU 10 GLN 55 -0.36323 + 8 SER 11 ILE 25 -0.54191 + 9 SER 11 GLN 55 -0.47476 + 10 LEU 12 THR 23 -0.70461 + 11 LEU 12 LEU 24 -0.54423 + 12 LEU 12 LEU 54 -0.46928 + 13 GLY 13 MET 21 -0.30522 + 14 GLY 13 THR 22 -0.60224 + 15 GLY 13 VAL 53 -0.60160 + 16 ILE 14 MET 21 -0.51763 + 17 ILE 14 HIS 52 -0.33948 + 18 GLU 15 VAL 20 -0.41083 + 19 THR 16 GLY 18 -0.51228 + 20 THR 16 LEU 220 -0.45494 + 21 GLY 19 ARG 60 -0.51578 + 22 VAL 20 LYS 59 -0.53760 + 23 VAL 20 ARG 60 -0.97805 + 24 PRO 32 ILE 91 -0.44711 + 25 THR 33 ASP 90 -0.56322 + 26 LYS 34 PHE 89 -0.50822 + 27 HIS 35 THR 88 -0.56082 + 28 SER 36 VAL 87 -0.46280 + 29 GLN 37 GLU 86 -0.55225 + 30 VAL 38 GLN 84 -0.32796 + 31 VAL 38 ILE 85 -0.69183 + 32 PHE 39 GLN 84 -0.42928 + 33 PHE 39 ARG 219 -0.50536 + 34 SER 40 LEU 220 -0.58089 + 35 THR 41 ARG 80 -0.37224 + 36 THR 41 LEU 220 -0.69371 + 37 GLU 43 ASN 45 -0.65532 + 38 GLU 43 PRO 79 -0.33314 + 39 ASP 44 ALA 78 -0.43076 + 40 SER 47 ASP 73 -0.48730 + 41 SER 47 GLY 74 -0.33718 + 42 ALA 48 LEU 72 -0.48701 + 43 VAL 49 ASN 71 -0.43151 + 44 VAL 49 LEU 222 -0.43100 + 45 SER 50 PHE 70 -0.51669 + 46 ILE 51 GLN 69 -0.42881 + 47 HIS 52 GLY 68 -0.52354 + 48 VAL 53 SER 66 -0.50714 + 49 LEU 54 ASN 64 -0.33303 + 50 LEU 54 LYS 65 -0.54759 + 51 GLN 55 ASN 64 -0.57742 + 52 ARG 60 ALA 62 -0.86353 + 53 ALA 61 ASP 63 -0.84588 + 54 PRO 79 GLY 81 -0.52123 + 55 GLN 84 ASP 103 -0.41783 + 56 ILE 85 ALA 101 -0.40253 + 57 ILE 85 LYS 102 -0.51658 + 58 GLU 86 ALA 101 -0.55297 + 59 VAL 87 SER 100 -0.51904 + 60 THR 88 VAL 99 -0.43799 + 61 PHE 89 HIS 98 -0.54664 + 62 ASP 90 LEU 97 -0.66458 + 63 ILE 91 GLY 95 -0.42825 + 64 ILE 91 ILE 96 -0.39615 + 65 ASP 92 ASP 94 -1.00835 + 66 ILE 96 ILE 114 -0.43048 + 67 LEU 97 THR 113 -0.53544 + 68 HIS 98 ILE 112 -0.46640 + 69 VAL 99 LYS 111 -0.50822 + 70 SER 100 GLN 110 -0.47894 + 71 ALA 101 GLU 109 -0.44947 + 72 LYS 102 GLY 107 -0.34632 + 73 LYS 102 LYS 108 -0.50521 + 74 ASP 103 ASN 105 -0.68064 + 75 ASP 103 SER 106 -0.45487 + 76 LYS 104 SER 106 -0.90051 + 77 LYS 115 SER 117 -0.83832 + 78 LEU 120 GLU 124 -0.31301 + 79 ASN 121 ASP 123 -0.88420 + 80 ASN 121 GLU 124 -0.43123 + 81 GLU 122 GLU 124 -1.07536 + 82 GLU 122 ILE 125 -0.40287 + 83 ASP 123 ILE 125 -1.21680 + 84 ASP 123 GLN 126 -0.51110 + 85 GLU 124 GLN 126 -1.28072 + 86 GLU 124 LYS 127 -0.54464 + 87 ILE 125 LYS 127 -1.11567 + 88 ILE 125 MET 128 -0.39209 + 89 GLN 126 MET 128 -0.92208 + 90 GLN 126 VAL 129 -0.43525 + 91 LYS 127 VAL 129 -1.20678 + 92 LYS 127 ARG 130 -0.48832 + 93 MET 128 ARG 130 -0.96532 + 94 MET 128 ASP 131 -0.41644 + 95 VAL 129 ASP 131 -0.93679 + 96 VAL 129 ALA 132 -0.35918 + 97 ARG 130 ALA 132 -0.92723 + 98 ARG 130 GLU 133 -0.48068 + 99 ASP 131 GLU 133 -1.32930 +100 ASP 131 ALA 134 -0.55223 +101 ALA 132 ALA 134 -1.06036 +102 ALA 132 ASN 135 -0.50326 +103 GLU 133 ASN 135 -0.91233 +104 ASN 135 GLU 137 -0.89703 +105 ASN 135 ALA 138 -0.40686 +106 ALA 136 ALA 138 -0.96453 +107 ALA 136 ASP 139 -0.45546 +108 GLU 137 ASP 139 -1.20675 +109 GLU 137 ARG 140 -0.46331 +110 ALA 138 ARG 140 -1.12598 +111 ALA 138 LYS 141 -0.50112 +112 ASP 139 LYS 141 -1.24474 +113 ASP 139 PHE 142 -0.52872 +114 ARG 140 PHE 142 -1.11173 +115 ARG 140 GLU 143 -0.40506 +116 LYS 141 GLU 143 -0.91955 +117 LYS 141 GLU 144 -0.42416 +118 PHE 142 GLU 144 -1.08396 +119 PHE 142 LEU 145 -0.40582 +120 GLU 143 LEU 145 -0.96154 +121 GLU 143 VAL 146 -0.45402 +122 GLU 144 VAL 146 -1.26998 +123 GLU 144 GLN 147 -0.52287 +124 LEU 145 GLN 147 -1.12320 +125 LEU 145 THR 148 -0.52237 +126 VAL 146 THR 148 -1.18267 +127 VAL 146 ARG 149 -0.49177 +128 GLN 147 ARG 149 -0.91175 +129 GLN 147 ASN 150 -0.42439 +130 THR 148 ASN 150 -1.03448 +131 THR 148 GLN 151 -0.45097 +132 ARG 149 GLN 151 -1.06687 +133 ARG 149 GLY 152 -0.49905 +134 ASN 150 GLY 152 -1.20618 +135 ASN 150 ASP 153 -0.45047 +136 GLN 151 ASP 153 -1.03738 +137 GLN 151 HIS 154 -0.45677 +138 GLY 152 HIS 154 -1.21193 +139 GLY 152 LEU 155 -0.53425 +140 ASP 153 LEU 155 -1.13349 +141 ASP 153 LEU 156 -0.49915 +142 HIS 154 LEU 156 -1.03643 +143 HIS 154 HIS 157 -0.49236 +144 LEU 155 HIS 157 -0.92322 +145 LEU 155 SER 158 -0.42356 +146 LEU 156 SER 158 -0.81175 +147 LEU 156 THR 159 -0.33269 +148 HIS 157 THR 159 -0.86288 +149 HIS 157 ARG 160 -0.33965 +150 SER 158 ARG 160 -1.01024 +151 SER 158 LYS 161 -0.43933 +152 THR 159 LYS 161 -1.11833 +153 THR 159 GLN 162 -0.46654 +154 ARG 160 GLN 162 -1.02320 +155 ARG 160 VAL 163 -0.33196 +156 LYS 161 VAL 163 -0.87280 +157 LYS 161 GLU 164 -0.40854 +158 GLN 162 GLU 164 -1.16265 +159 GLN 162 GLU 165 -0.51590 +160 VAL 163 GLU 165 -1.07955 +161 VAL 163 ALA 166 -0.42056 +162 GLU 164 ALA 166 -0.94489 +163 ALA 166 ASP 168 -0.75938 +164 ALA 166 LYS 169 -0.36082 +165 GLY 167 LYS 169 -0.67846 +166 PRO 171 ASP 173 -0.85728 +167 PRO 171 ASP 174 -0.38762 +168 ALA 172 ASP 174 -1.00456 +169 ALA 172 LYS 175 -0.39583 +170 ASP 173 LYS 175 -0.89271 +171 ASP 173 THR 176 -0.34005 +172 ASP 174 THR 176 -0.94135 +173 ASP 174 ALA 177 -0.44927 +174 LYS 175 ALA 177 -1.07799 +175 LYS 175 ILE 178 -0.45648 +176 THR 176 ILE 178 -0.85466 +177 THR 176 GLU 179 -0.34112 +178 ALA 177 GLU 179 -0.86231 +179 ALA 177 SER 180 -0.38344 +180 ILE 178 SER 180 -1.06367 +181 ILE 178 ALA 181 -0.51058 +182 GLU 179 ALA 181 -1.29930 +183 GLU 179 LEU 182 -0.46817 +184 SER 180 LEU 182 -1.01357 +185 SER 180 THR 183 -0.43819 +186 ALA 181 THR 183 -1.15971 +187 ALA 181 ALA 184 -0.55907 +188 LEU 182 ALA 184 -1.20882 +189 LEU 182 LEU 185 -0.48215 +190 THR 183 LEU 185 -1.00634 +191 THR 183 GLU 186 -0.38195 +192 ALA 184 GLU 186 -1.00258 +193 ALA 184 THR 187 -0.42253 +194 LEU 185 THR 187 -1.13975 +195 LEU 185 ALA 188 -0.44144 +196 GLU 186 ALA 188 -1.02675 +197 GLU 186 LEU 189 -0.30498 +198 THR 187 LEU 189 -0.94420 +199 ALA 188 LYS 190 -0.90521 +200 ASP 193 ALA 195 -0.94902 +201 ASP 193 ALA 196 -0.37531 +202 LYS 194 ALA 196 -1.05024 +203 LYS 194 ILE 197 -0.45793 +204 ALA 195 ILE 197 -1.11037 +205 ALA 195 GLU 198 -0.55402 +206 ALA 196 GLU 198 -1.23714 +207 ALA 196 ALA 199 -0.40849 +208 ILE 197 ALA 199 -0.94200 +209 ILE 197 LYS 200 -0.40355 +210 GLU 198 LYS 200 -1.10143 +211 GLU 198 MET 201 -0.49409 +212 ALA 199 MET 201 -1.12797 +213 ALA 199 GLN 202 -0.46874 +214 LYS 200 GLN 202 -1.15793 +215 LYS 200 GLU 203 -0.46329 +216 MET 201 GLU 203 -1.08873 +217 MET 201 LEU 204 -0.50083 +218 GLN 202 LEU 204 -1.22519 +219 GLN 202 ALA 205 -0.50545 +220 GLU 203 ALA 205 -1.16733 +221 GLU 203 GLN 206 -0.38911 +222 LEU 204 GLN 206 -0.86222 +223 LEU 204 VAL 207 -0.36876 +224 ALA 205 VAL 207 -0.70745 +225 SER 208 LYS 210 -0.96103 +226 SER 208 LEU 211 -0.45390 +227 GLN 209 LEU 211 -1.04268 +228 GLN 209 MET 212 -0.43188 +229 LYS 210 MET 212 -1.12113 +230 LYS 210 GLU 213 -0.42014 +231 LEU 211 GLU 213 -1.04594 +232 LEU 211 ILE 214 -0.48799 +233 MET 212 ILE 214 -1.02111 +234 MET 212 ALA 215 -0.48354 +235 GLU 213 ALA 215 -0.97261 + + Electrostatic contacts after pruning: + 1 ASP 6 THR 30 -0.48153 + 2 VAL 7 ASN 28 -0.62398 + 3 PRO 9 LYS 27 -0.44119 + 4 LEU 10 ALA 26 -0.44236 + 5 SER 11 ILE 25 -0.54191 + 6 SER 11 GLN 55 -0.47476 + 7 LEU 12 THR 23 -0.70461 + 8 LEU 12 LEU 54 -0.46928 + 9 GLY 13 THR 22 -0.60224 + 10 GLY 13 VAL 53 -0.60160 + 11 ILE 14 MET 21 -0.51763 + 12 ILE 14 HIS 52 -0.33948 + 13 GLU 15 VAL 20 -0.41083 + 14 THR 16 GLY 18 -0.51228 + 15 THR 16 LEU 220 -0.45494 + 16 VAL 20 ARG 60 -0.97805 + 17 PRO 32 ILE 91 -0.44711 + 18 THR 33 ASP 90 -0.56322 + 19 LYS 34 PHE 89 -0.50822 + 20 HIS 35 THR 88 -0.56082 + 21 SER 36 VAL 87 -0.46280 + 22 GLN 37 GLU 86 -0.55225 + 23 VAL 38 ILE 85 -0.69183 + 24 PHE 39 GLN 84 -0.42928 + 25 PHE 39 ARG 219 -0.50536 + 26 THR 41 ARG 80 -0.37224 + 27 THR 41 LEU 220 -0.69371 + 28 GLU 43 ASN 45 -0.65532 + 29 GLU 43 PRO 79 -0.33314 + 30 ASP 44 ALA 78 -0.43076 + 31 SER 47 ASP 73 -0.48730 + 32 ALA 48 LEU 72 -0.48701 + 33 VAL 49 ASN 71 -0.43151 + 34 VAL 49 LEU 222 -0.43100 + 35 SER 50 PHE 70 -0.51669 + 36 ILE 51 GLN 69 -0.42881 + 37 HIS 52 GLY 68 -0.52354 + 38 VAL 53 SER 66 -0.50714 + 39 LEU 54 LYS 65 -0.54759 + 40 GLN 55 ASN 64 -0.57742 + 41 ARG 60 ALA 62 -0.86353 + 42 ALA 61 ASP 63 -0.84588 + 43 PRO 79 GLY 81 -0.52123 + 44 GLN 84 ASP 103 -0.41783 + 45 ILE 85 LYS 102 -0.51658 + 46 GLU 86 ALA 101 -0.55297 + 47 VAL 87 SER 100 -0.51904 + 48 THR 88 VAL 99 -0.43799 + 49 PHE 89 HIS 98 -0.54664 + 50 ASP 90 LEU 97 -0.66458 + 51 ILE 91 GLY 95 -0.42825 + 52 ASP 92 ASP 94 -1.00835 + 53 ILE 96 ILE 114 -0.43048 + 54 LEU 97 THR 113 -0.53544 + 55 HIS 98 ILE 112 -0.46640 + 56 VAL 99 LYS 111 -0.50822 + 57 SER 100 GLN 110 -0.47894 + 58 ALA 101 GLU 109 -0.44947 + 59 LYS 102 LYS 108 -0.50521 + 60 ASP 103 ASN 105 -0.68064 + 61 ASP 103 SER 106 -0.45487 + 62 LYS 104 SER 106 -0.90051 + 63 LYS 115 SER 117 -0.83832 + 64 LEU 120 GLU 124 -0.31301 + 65 ASN 121 ASP 123 -0.88420 + 66 ASN 121 GLU 124 -0.43123 + 67 GLU 122 GLU 124 -1.07536 + 68 GLU 122 ILE 125 -0.40287 + 69 ASP 123 ILE 125 -1.21680 + 70 ASP 123 GLN 126 -0.51110 + 71 GLU 124 GLN 126 -1.28072 + 72 GLU 124 LYS 127 -0.54464 + 73 ILE 125 LYS 127 -1.11567 + 74 ILE 125 MET 128 -0.39209 + 75 GLN 126 MET 128 -0.92208 + 76 GLN 126 VAL 129 -0.43525 + 77 LYS 127 VAL 129 -1.20678 + 78 LYS 127 ARG 130 -0.48832 + 79 MET 128 ARG 130 -0.96532 + 80 MET 128 ASP 131 -0.41644 + 81 VAL 129 ASP 131 -0.93679 + 82 VAL 129 ALA 132 -0.35918 + 83 ARG 130 ALA 132 -0.92723 + 84 ARG 130 GLU 133 -0.48068 + 85 ASP 131 GLU 133 -1.32930 + 86 ASP 131 ALA 134 -0.55223 + 87 ALA 132 ALA 134 -1.06036 + 88 ALA 132 ASN 135 -0.50326 + 89 GLU 133 ASN 135 -0.91233 + 90 ASN 135 GLU 137 -0.89703 + 91 ASN 135 ALA 138 -0.40686 + 92 ALA 136 ALA 138 -0.96453 + 93 ALA 136 ASP 139 -0.45546 + 94 GLU 137 ASP 139 -1.20675 + 95 GLU 137 ARG 140 -0.46331 + 96 ALA 138 ARG 140 -1.12598 + 97 ALA 138 LYS 141 -0.50112 + 98 ASP 139 LYS 141 -1.24474 + 99 ASP 139 PHE 142 -0.52872 +100 ARG 140 PHE 142 -1.11173 +101 ARG 140 GLU 143 -0.40506 +102 LYS 141 GLU 143 -0.91955 +103 LYS 141 GLU 144 -0.42416 +104 PHE 142 GLU 144 -1.08396 +105 PHE 142 LEU 145 -0.40582 +106 GLU 143 LEU 145 -0.96154 +107 GLU 143 VAL 146 -0.45402 +108 GLU 144 VAL 146 -1.26998 +109 GLU 144 GLN 147 -0.52287 +110 LEU 145 GLN 147 -1.12320 +111 LEU 145 THR 148 -0.52237 +112 VAL 146 THR 148 -1.18267 +113 VAL 146 ARG 149 -0.49177 +114 GLN 147 ARG 149 -0.91175 +115 GLN 147 ASN 150 -0.42439 +116 THR 148 ASN 150 -1.03448 +117 THR 148 GLN 151 -0.45097 +118 ARG 149 GLN 151 -1.06687 +119 ARG 149 GLY 152 -0.49905 +120 ASN 150 GLY 152 -1.20618 +121 ASN 150 ASP 153 -0.45047 +122 GLN 151 ASP 153 -1.03738 +123 GLN 151 HIS 154 -0.45677 +124 GLY 152 HIS 154 -1.21193 +125 GLY 152 LEU 155 -0.53425 +126 ASP 153 LEU 155 -1.13349 +127 ASP 153 LEU 156 -0.49915 +128 HIS 154 LEU 156 -1.03643 +129 HIS 154 HIS 157 -0.49236 +130 LEU 155 HIS 157 -0.92322 +131 LEU 155 SER 158 -0.42356 +132 LEU 156 SER 158 -0.81175 +133 LEU 156 THR 159 -0.33269 +134 HIS 157 THR 159 -0.86288 +135 HIS 157 ARG 160 -0.33965 +136 SER 158 ARG 160 -1.01024 +137 SER 158 LYS 161 -0.43933 +138 THR 159 LYS 161 -1.11833 +139 THR 159 GLN 162 -0.46654 +140 ARG 160 GLN 162 -1.02320 +141 ARG 160 VAL 163 -0.33196 +142 LYS 161 VAL 163 -0.87280 +143 LYS 161 GLU 164 -0.40854 +144 GLN 162 GLU 164 -1.16265 +145 GLN 162 GLU 165 -0.51590 +146 VAL 163 GLU 165 -1.07955 +147 VAL 163 ALA 166 -0.42056 +148 GLU 164 ALA 166 -0.94489 +149 ALA 166 ASP 168 -0.75938 +150 ALA 166 LYS 169 -0.36082 +151 GLY 167 LYS 169 -0.67846 +152 PRO 171 ASP 173 -0.85728 +153 PRO 171 ASP 174 -0.38762 +154 ALA 172 ASP 174 -1.00456 +155 ALA 172 LYS 175 -0.39583 +156 ASP 173 LYS 175 -0.89271 +157 ASP 173 THR 176 -0.34005 +158 ASP 174 THR 176 -0.94135 +159 ASP 174 ALA 177 -0.44927 +160 LYS 175 ALA 177 -1.07799 +161 LYS 175 ILE 178 -0.45648 +162 THR 176 ILE 178 -0.85466 +163 THR 176 GLU 179 -0.34112 +164 ALA 177 GLU 179 -0.86231 +165 ALA 177 SER 180 -0.38344 +166 ILE 178 SER 180 -1.06367 +167 ILE 178 ALA 181 -0.51058 +168 GLU 179 ALA 181 -1.29930 +169 GLU 179 LEU 182 -0.46817 +170 SER 180 LEU 182 -1.01357 +171 SER 180 THR 183 -0.43819 +172 ALA 181 THR 183 -1.15971 +173 ALA 181 ALA 184 -0.55907 +174 LEU 182 ALA 184 -1.20882 +175 LEU 182 LEU 185 -0.48215 +176 THR 183 LEU 185 -1.00634 +177 THR 183 GLU 186 -0.38195 +178 ALA 184 GLU 186 -1.00258 +179 ALA 184 THR 187 -0.42253 +180 LEU 185 THR 187 -1.13975 +181 LEU 185 ALA 188 -0.44144 +182 GLU 186 ALA 188 -1.02675 +183 GLU 186 LEU 189 -0.30498 +184 THR 187 LEU 189 -0.94420 +185 ALA 188 LYS 190 -0.90521 +186 ASP 193 ALA 195 -0.94902 +187 ASP 193 ALA 196 -0.37531 +188 LYS 194 ALA 196 -1.05024 +189 LYS 194 ILE 197 -0.45793 +190 ALA 195 ILE 197 -1.11037 +191 ALA 195 GLU 198 -0.55402 +192 ALA 196 GLU 198 -1.23714 +193 ALA 196 ALA 199 -0.40849 +194 ILE 197 ALA 199 -0.94200 +195 ILE 197 LYS 200 -0.40355 +196 GLU 198 LYS 200 -1.10143 +197 GLU 198 MET 201 -0.49409 +198 ALA 199 MET 201 -1.12797 +199 ALA 199 GLN 202 -0.46874 +200 LYS 200 GLN 202 -1.15793 +201 LYS 200 GLU 203 -0.46329 +202 MET 201 GLU 203 -1.08873 +203 MET 201 LEU 204 -0.50083 +204 GLN 202 LEU 204 -1.22519 +205 GLN 202 ALA 205 -0.50545 +206 GLU 203 ALA 205 -1.16733 +207 GLU 203 GLN 206 -0.38911 +208 LEU 204 GLN 206 -0.86222 +209 LEU 204 VAL 207 -0.36876 +210 ALA 205 VAL 207 -0.70745 +211 SER 208 LYS 210 -0.96103 +212 SER 208 LEU 211 -0.45390 +213 GLN 209 LEU 211 -1.04268 +214 GLN 209 MET 212 -0.43188 +215 LYS 210 MET 212 -1.12113 +216 LYS 210 GLU 213 -0.42014 +217 LEU 211 GLU 213 -1.04594 +218 LEU 211 ILE 214 -0.48799 +219 MET 212 ILE 214 -1.02111 +220 MET 212 ALA 215 -0.48354 +221 GLU 213 ALA 215 -0.97261 +Helix 1 121 135 +Helix 2 136 166 +Helix 3 171 190 +Helix 4 193 208 +Helix 5 209 215 +antiparallel beta 1 8 11 27 24 +antiparallel beta 2 10 14 55 51 +antiparallel beta 3 11 15 23 19 +antiparallel beta 4 31 39 91 83 +antiparallel beta 5 46 52 73 67 +antiparallel beta 6 52 55 66 63 +antiparallel beta 7 83 90 103 96 +antiparallel beta 8 95 102 114 107 + UNRES seq: + beta 9 12 28 25 + beta 11 15 56 52 + beta 12 16 24 20 + beta 32 40 92 84 + beta 47 53 74 68 + beta 53 56 67 64 + beta 84 91 104 97 + beta 96 103 115 108 + helix 122 136 + helix 137 167 + helix 172 191 + helix 194 209 + helix 210 216 + roznica -7.149836278586008E-013 1 +RMS deviation from the reference structure: 0.000 + % of native contacts: 100.000 + % of nonnative contacts: 0.000 + contact order: 0.163 +CG processor 0 is finishing work. + Total wall clock time 5.859375000000000E-002 sec diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.int b/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.int new file mode 100644 index 0000000..d6e8a73 --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.int @@ -0,0 +1,113 @@ + 0 42479.364 0 + 89.5036 89.5036 140.1154 130.4107 103.6346 140.6402 106.7424 94.7195 + 137.1901 119.3035 123.2047 146.8511 140.5424 115.1779 132.2121 111.8051 + 92.7938 92.7876 126.1940 113.0891 112.5692 120.9057 97.2321 118.7532 + 127.9983 116.2299 94.6505 113.8548 116.5998 145.7712 90.2578 136.8264 + 124.4311 132.0968 140.8002 133.3206 119.8808 132.9152 143.6355 122.7784 + 94.7898 137.5298 113.7632 90.7255 107.4345 99.9273 142.9250 125.7852 + 116.2979 108.8739 108.4712 115.2189 137.4747 119.1216 148.6584 100.2015 + 123.9549 92.4094 109.1390 89.8362 91.5037 91.3731 132.1594 111.4421 + 110.9847 93.8131 141.9760 142.9514 137.6373 133.1658 109.6751 135.9967 + 94.5431 106.0525 121.4909 111.1949 141.0628 113.4635 112.7248 95.0979 + 103.3948 115.9337 112.0233 108.4562 111.8394 117.6485 127.8326 111.3188 + 122.1275 113.8980 132.7784 90.3892 89.1392 94.5913 114.2539 116.1540 + 113.8443 119.2240 135.5848 119.8173 129.5928 104.8176 93.6975 97.1492 + 99.1790 90.4293 116.0806 137.5289 126.6018 142.4521 123.8480 120.8821 + 121.5019 117.1483 90.7505 93.0285 123.4388 126.5070 125.0387 125.5055 + 97.7911 92.2666 88.1111 88.6649 90.9299 90.5483 92.6645 89.0304 + 94.5749 93.4473 88.8058 92.0571 89.5872 100.8154 92.4993 96.5540 + 87.7831 91.4942 88.9489 90.4157 91.1467 93.8925 90.4198 90.5794 + 90.2462 88.0984 94.6219 92.0462 92.0764 89.3890 90.9785 90.1518 + 89.8494 91.9484 93.5954 94.6922 95.8025 91.2646 90.8374 90.8362 + 93.3203 90.3063 92.5175 89.8700 95.5610 111.1038 90.0593 86.9144 + 113.4843 115.9665 95.5095 89.4805 95.9508 90.7183 93.4319 92.4580 + 95.3032 93.9253 88.1964 90.2382 91.9880 89.9356 90.5611 92.9279 + 89.8919 90.9999 91.9382 87.6724 91.0033 137.6674 99.3061 108.1239 + 94.5072 90.1463 91.9020 90.2424 89.7376 92.0362 92.8538 86.9706 + 93.0676 88.9500 90.0993 89.6047 96.4906 101.6201 98.7399 95.1923 + 91.8074 90.3445 90.4452 91.2578 95.4821 89.5764 108.8718 153.9254 + 137.2494 122.7287 133.0147 129.4058 127.0315 114.8074 + 180.0000 11.3948 -147.3496 -130.2049 172.2394 -111.4827 -157.4363 21.9853 + -85.6687 -151.7340 114.9696 -88.0303 -97.9738 -172.7757 -56.9018 38.2339 + -87.6214 143.2898 -118.0798 -160.8331 -132.8778 170.2254 29.2974 -134.1806 + -84.8822 20.6638 152.2386 -123.9991 -96.3565 58.9840 149.5076 -162.6453 + 169.4104 -172.9370 179.2969 -123.1740 177.1215 -152.9495 -70.9129 -149.6755 + 46.1728 -98.5837 8.8697 170.0281 -166.1256 20.5474 -147.8561 -135.6537 + -152.7379 -172.9773 -146.2782 -169.6345 -164.1192 68.3467 -100.4862 111.4479 + -141.1196 75.7783 -145.1339 60.2242 58.6335 80.4910 -90.2891 -136.7968 + -176.6711 -77.6745 -122.5614 175.7201 -119.2868 -153.8163 176.3166 72.0158 + 159.2433 -125.8989 -76.2015 141.8458 -82.7430 -85.7419 24.9554 92.7899 + 88.3744 -137.8954 178.4424 -155.5205 -164.0405 -169.4646 -161.8036 -179.9771 + -172.6575 -156.1666 -88.0410 57.2123 -112.8034 145.9119 -139.5953 -167.7458 + -170.6841 -179.9563 -161.5012 -174.5292 -141.4467 -155.8421 52.9033 22.3077 + -132.7937 147.9855 -171.7404 -169.2765 -165.4773 -163.3055 -153.3605 -162.0034 + -124.8315 -115.5691 58.2284 96.9194 44.0151 -17.0083 -126.0358 -85.4318 + 42.3508 52.9782 55.0485 47.4971 49.6309 53.1833 46.3727 51.0479 + 43.9383 56.6468 42.6929 52.9352 38.0038 121.4173 43.7519 50.2300 + 50.5586 51.9401 48.8372 49.0841 51.7508 45.2825 56.2240 44.6562 + 54.4875 43.8559 48.5149 47.7939 50.3186 48.5574 53.0741 48.5365 + 48.9365 46.1329 43.1581 45.3571 51.6779 52.1930 48.2551 49.6037 + 55.5315 45.2074 50.1505 49.6038 158.0192 1.0709 78.1337 80.9888 + -123.8214 -119.1811 53.0852 46.2834 50.2650 52.9557 42.1131 50.1182 + 47.4794 51.3648 48.7484 52.8701 47.8942 48.1270 50.1724 52.3114 + 49.9894 50.7816 60.4068 62.7275 61.9190 -120.2611 114.3175 -171.7049 + 52.1038 51.4162 47.6072 48.2278 56.1058 44.7613 51.9980 50.8171 + 49.4595 50.2221 50.4770 52.1630 34.5369 70.5411 110.6801 44.5566 + 50.6396 51.2295 51.7703 42.2417 48.1960 -164.5925 0.0000 32.4844 + -54.4361 -144.7691 -151.0849 -135.2027 -120.0497 + 64.3659 147.2320 145.9875 170.7539 153.1418 151.1422 148.3808 91.8896 + 162.4850 163.5278 162.9621 180.0000 138.4472 152.5226 150.1731 144.6910 + 180.0000 180.0000 143.3219 143.3095 172.1710 167.5508 148.9099 171.7787 + 152.0595 133.3238 140.2338 164.4224 147.7845 166.5132 144.3472 142.4727 + 158.6715 154.8055 156.0050 156.8499 169.7877 148.2225 147.7915 149.6739 + 131.4659 157.2073 164.4546 143.0897 155.9635 118.7128 149.1388 146.4743 + 160.3201 170.4314 150.0214 170.7263 163.0940 152.5518 180.0000 148.5796 + 160.4263 133.4767 178.5143 126.2562 132.6187 139.9707 162.3677 137.9007 + 149.6358 147.0250 180.0000 137.0101 100.6717 160.5788 153.3686 117.7047 + 180.0000 167.6705 164.7599 121.5664 142.5440 125.4741 119.2727 180.0000 + 161.6278 129.6245 156.6325 165.9895 153.0754 169.2562 169.3433 158.7526 + 152.0014 169.1791 117.3867 128.2388 139.6449 180.0000 165.1729 152.7017 + 145.1608 170.3848 138.0073 154.6043 166.6303 148.8936 150.0574 124.6335 + 114.0719 180.0000 170.9491 150.4035 156.2297 161.7611 154.0544 173.9250 + 166.7551 147.6174 131.7801 116.6535 156.2488 180.0000 171.2805 117.3084 + 130.0749 141.1610 131.6049 136.7636 128.3220 129.8374 154.3361 142.7378 + 122.0873 143.8065 127.4713 128.4812 126.8487 138.6351 131.0907 128.6288 + 126.4962 148.7596 149.4590 156.8712 131.4830 129.8253 119.5738 141.9854 + 144.8083 151.0652 139.3714 128.1454 143.4262 135.2912 180.0000 134.2899 + 127.4868 151.1302 135.3004 142.8584 138.6858 143.9458 143.3856 125.6348 + 134.3452 139.8392 122.9393 132.9240 130.7949 180.0000 139.3840 139.4109 + 157.8428 127.0120 129.8032 133.6705 139.0311 141.5750 142.0013 124.5418 + 138.3066 149.3328 134.7361 129.7504 145.8588 141.2411 126.7296 142.8427 + 146.3563 140.2032 126.5558 145.9727 143.0578 180.0000 144.9097 154.9836 + 134.1998 129.0936 129.5181 135.8710 135.5873 126.9738 138.6897 139.8415 + 136.5975 133.3953 146.0491 131.4537 138.2853 131.1786 143.6346 146.2922 + 151.5019 141.1129 147.6654 115.5207 136.4109 127.7432 147.7520 180.0000 + 91.7723 144.6203 161.0528 166.9369 160.7738 147.4588 + 160.8268 -49.1016 -79.6501 -143.7823 -151.9299 -101.6466 -108.2954 -105.4627 + -132.7962 -111.5702 -157.8775 180.0000 -86.9026 -28.1114 -99.2591 -47.3397 + 180.0000 180.0000 -60.9541 -20.7586 -63.1831 -48.1514 -125.0479 -163.4102 + -67.6540 -45.7546 -157.9287 -61.1947 -102.3275 80.4122 -101.8953 -72.6255 + -37.8838 -178.0962 -126.3373 -50.5296 -45.1516 -151.9944 -46.6050 -103.1002 + -79.4462 -80.4402 -147.7465 -73.7919 -38.3805 -79.1627 -86.8873 -101.8241 + -139.2286 168.8323 -3.2561 -58.2325 -153.3322 -41.5429 180.0000 -175.6670 + 77.8779 -161.1070 -45.7663 -74.2602 -79.7577 -139.3998 -157.4629 12.3703 + -37.1279 -128.3023 180.0000 -79.5300 -85.4274 -149.1393 -20.6445 -72.2749 + 180.0000 -109.3994 -162.0558 -136.2181 -89.8540 -134.0640 -55.9119 180.0000 + -132.5979 -137.6671 -147.2110 -175.6073 -38.7687 -72.4117 -69.4202 153.4253 + -21.3509 -126.3125 -83.1976 -77.0492 -130.1633 180.0000 -104.3736 -13.6112 + -176.2215 -48.9003 -80.0053 -91.5384 -40.5519 -26.6624 -117.5724 -29.5043 + -83.5033 180.0000 -114.4943 -44.7638 99.7879 -87.1294 -47.8756 -81.6463 + -151.1594 -94.3849 -80.3157 -85.4084 -106.0709 180.0000 -167.0502 -81.1552 + -74.7433 -111.3754 -103.5648 -85.3547 -76.0002 -30.1760 -25.7140 -72.4643 + -96.3106 -116.4238 -73.5587 -76.8523 -75.7563 -151.2385 -74.3128 -73.2586 + -75.3815 -119.6122 -47.6477 -130.8511 -16.5210 -73.0412 -72.3243 -37.9459 + -77.0122 -29.6062 -72.7638 -74.8701 -124.4268 -100.5656 180.0000 -31.4486 + -22.6280 -67.3853 -39.6341 -25.9474 -91.5968 -74.8883 -110.4732 -71.7593 + -109.4391 -69.3395 -71.4527 -79.1005 -75.0069 180.0000 -126.3858 -102.4986 + 2.9414 -140.4529 -73.8127 -110.4137 -115.8854 -34.4952 -72.3328 -72.9099 + -83.2320 -111.1610 -93.4708 -78.6862 -106.9130 -68.9605 -74.2417 -38.7805 + -54.9893 -71.2875 -74.3838 -115.7095 -124.7093 180.0000 -169.5019 -2.7961 + -42.6611 -74.3227 -75.1340 -84.1740 -98.5223 -73.5517 -164.7314 -89.3586 + -52.8391 -47.7375 -44.1446 -76.2753 -108.1899 -99.6558 -121.0553 -63.0201 + 8.7401 -37.3603 -154.5909 -43.3249 -83.2753 -75.5325 19.7745 180.0000 + -168.3232 87.3752 -160.1639 -153.6185 -111.2860 -97.1444 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.mol2 b/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.pdb b/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.pdb new file mode 100644 index 0000000..e5bd8d0 --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.pdb @@ -0,0 +1,676 @@ +REMARK 2xAla10 ENERGY 4.24794E+04 +HELIX 1 H1 GLU 121 ALA 135 1 14 +HELIX 2 H2 GLU 136 GLY 166 1 30 +HELIX 3 H3 ALA 171 GLY 190 1 19 +HELIX 4 H4 LYS 193 GLN 208 1 15 +HELIX 5 H5 LYS 209 GLN 215 1 6 +SHEET 1 B1 2 PRO 8 SER 10 0 +SHEET 2 B1 2 ALA 25 ASN 27 -1 N ASN 27 O PRO 8 +SHEET 1 B2 2 SER 10 ILE 13 0 +SHEET 2 B2 2 VAL 52 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B3 2 LEU 11 GLU 14 0 +SHEET 2 B3 2 MET 20 LEU 23 -1 N LEU 23 O LEU 11 +SHEET 1 B4 2 PRO 31 PHE 38 0 +SHEET 2 B4 2 ILE 84 ASP 91 -1 N ASP 91 O PRO 31 +SHEET 1 B5 2 SER 46 HIS 51 0 +SHEET 2 B5 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +SHEET 1 B6 2 VAL 52 GLN 54 0 +SHEET 2 B6 2 LYS 64 LEU 66 -1 N LEU 66 O VAL 52 +SHEET 1 B7 2 GLN 83 ASP 89 0 +SHEET 2 B7 2 HIS 97 LYS 103 -1 N LYS 103 O GLN 83 +SHEET 1 B8 2 ILE 95 LYS 101 0 +SHEET 2 B8 2 GLU 108 LYS 114 -1 N LYS 114 O ILE 95 +ATOM 1 CA VAL A 1 3.805 0.000 0.000 0.000 +ATOM 2 CB VAL A 1 3.123 0.226 -0.223 0.000 +ATOM 3 CA LEU A 2 3.772 -3.802 0.000 0.000 +ATOM 4 CB LEU A 2 3.026 -5.612 -0.878 0.000 +ATOM 5 CA LEU A 3 7.576 -3.802 0.000 0.000 +ATOM 6 CB LEU A 3 7.863 -4.274 -0.522 0.000 +ATOM 7 CA LEU A 4 10.503 -1.404 0.483 0.000 +ATOM 8 CB LEU A 4 9.962 -0.051 2.049 0.000 +ATOM 9 CA ASP A 5 13.963 -1.379 -1.107 0.000 +ATOM 10 CB ASP A 5 13.592 -1.130 -3.039 0.000 +ATOM 11 CA VAL A 6 16.312 -1.032 1.862 0.000 +ATOM 12 CB VAL A 6 15.469 -1.499 2.965 0.000 +ATOM 13 CA THR A 7 20.010 -1.125 2.703 0.000 +ATOM 14 CB THR A 7 20.575 0.221 2.855 0.000 +ATOM 15 CA PRO A 8 20.584 -4.262 4.788 0.000 +ATOM 16 CB PRO A 8 21.033 -4.714 3.538 0.000 +ATOM 17 CA LEU A 9 23.798 -2.975 6.416 0.000 +ATOM 18 CB LEU A 9 24.862 -4.805 6.548 0.000 +ATOM 19 CA SER A 10 25.427 0.394 7.092 0.000 +ATOM 20 CB SER A 10 25.457 0.698 8.328 0.000 +ATOM 21 CA LEU A 11 27.590 2.010 4.374 0.000 +ATOM 22 CB LEU A 11 26.608 1.430 2.608 0.000 +ATOM 23 CA GLY A 12 30.467 4.371 5.135 0.000 +ATOM 24 CA ILE A 13 34.203 4.967 4.985 0.000 +ATOM 25 CB ILE A 13 34.447 6.766 4.365 0.000 +ATOM 26 CA GLU A 14 37.317 4.357 6.988 0.000 +ATOM 27 CB GLU A 14 39.589 2.816 7.214 0.000 +ATOM 28 CA THR A 15 38.502 7.306 9.071 0.000 +ATOM 29 CB THR A 15 37.306 7.944 9.585 0.000 +ATOM 30 CA MET A 16 41.670 7.885 11.142 0.000 +ATOM 31 CB MET A 16 42.977 9.727 12.291 0.000 +ATOM 32 CA GLY A 17 42.127 5.214 13.792 0.000 +ATOM 33 CA GLY A 18 40.866 2.455 11.494 0.000 +ATOM 34 CA VAL A 19 37.251 3.028 12.483 0.000 +ATOM 35 CB VAL A 19 36.698 4.073 13.352 0.000 +ATOM 36 CA MET A 20 34.234 2.781 10.194 0.000 +ATOM 37 CB MET A 20 32.173 1.548 9.015 0.000 +ATOM 38 CA THR A 21 32.360 6.038 9.859 0.000 +ATOM 39 CB THR A 21 32.906 7.376 9.990 0.000 +ATOM 40 CA THR A 22 28.817 5.556 8.582 0.000 +ATOM 41 CB THR A 22 27.763 4.763 9.189 0.000 +ATOM 42 CA LEU A 23 27.444 7.716 5.777 0.000 +ATOM 43 CB LEU A 23 28.872 8.579 4.855 0.000 +ATOM 44 CA ILE A 24 24.215 5.730 5.174 0.000 +ATOM 45 CB ILE A 24 23.646 5.776 3.335 0.000 +ATOM 46 CA ALA A 25 22.651 3.855 8.087 0.000 +ATOM 47 CB ALA A 25 22.252 4.195 8.632 0.000 +ATOM 48 CA LYS A 26 21.324 0.312 8.134 0.000 +ATOM 49 CB LYS A 26 20.795 -2.053 9.993 0.000 +ATOM 50 CA ASN A 27 17.741 -0.157 6.947 0.000 +ATOM 51 CB ASN A 27 17.339 -1.604 8.199 0.000 +ATOM 52 CA THR A 28 17.631 3.081 5.023 0.000 +ATOM 53 CB THR A 28 18.588 4.187 5.013 0.000 +ATOM 54 CA THR A 29 15.232 3.040 2.091 0.000 +ATOM 55 CB THR A 29 13.922 3.474 2.509 0.000 +ATOM 56 CA ILE A 30 16.691 3.890 -1.312 0.000 +ATOM 57 CB ILE A 30 17.856 2.453 -1.869 0.000 +ATOM 58 CA PRO A 31 17.130 6.029 -3.340 0.000 +ATOM 59 CB PRO A 31 16.087 6.377 -4.199 0.000 +ATOM 60 CA THR A 32 19.062 8.080 -0.785 0.000 +ATOM 61 CB THR A 32 19.418 7.428 0.470 0.000 +ATOM 62 CA LYS A 33 21.925 10.600 -0.831 0.000 +ATOM 63 CB LYS A 33 22.815 12.923 -2.903 0.000 +ATOM 64 CA HIS A 34 23.986 11.576 2.222 0.000 +ATOM 65 CB HIS A 34 22.191 10.211 3.797 0.000 +ATOM 66 CA SER A 35 27.196 13.582 2.597 0.000 +ATOM 67 CB SER A 35 27.022 14.245 1.548 0.000 +ATOM 68 CA GLN A 36 29.760 14.574 5.222 0.000 +ATOM 69 CB GLN A 36 30.253 13.267 7.624 0.000 +ATOM 70 CA VAL A 37 32.947 16.652 5.104 0.000 +ATOM 71 CB VAL A 37 33.053 18.086 4.829 0.000 +ATOM 72 CA PHE A 38 36.237 15.136 6.242 0.000 +ATOM 73 CB PHE A 38 34.777 12.588 6.217 0.000 +ATOM 74 CA SER A 39 39.797 16.443 6.309 0.000 +ATOM 75 CB SER A 39 40.227 17.496 6.874 0.000 +ATOM 76 CA THR A 40 43.437 15.391 6.209 0.000 +ATOM 77 CB THR A 40 44.156 16.335 5.395 0.000 +ATOM 78 CA ALA A 41 45.142 13.606 9.097 0.000 +ATOM 79 CB ALA A 41 45.182 12.844 9.156 0.000 +ATOM 80 CA GLU A 42 48.608 15.065 8.373 0.000 +ATOM 81 CB GLU A 42 49.104 14.545 8.098 0.000 +ATOM 82 CA ASP A 43 50.115 18.483 7.563 0.000 +ATOM 83 CB ASP A 43 50.630 19.409 9.256 0.000 +ATOM 84 CA ASN A 44 50.741 19.041 3.857 0.000 +ATOM 85 CB ASN A 44 52.402 19.405 2.791 0.000 +ATOM 86 CA GLN A 45 48.850 15.820 3.004 0.000 +ATOM 87 CB GLN A 45 47.085 13.892 4.074 0.000 +ATOM 88 CA SER A 46 48.363 15.750 -0.767 0.000 +ATOM 89 CB SER A 46 49.311 15.242 -1.436 0.000 +ATOM 90 CA ALA A 47 45.765 12.990 -1.041 0.000 +ATOM 91 CB ALA A 47 46.032 12.471 -1.546 0.000 +ATOM 92 CA VAL A 48 43.128 11.101 0.938 0.000 +ATOM 93 CB VAL A 48 42.068 12.086 1.259 0.000 +ATOM 94 CA SER A 49 42.150 7.465 0.431 0.000 +ATOM 95 CB SER A 49 43.204 6.792 0.580 0.000 +ATOM 96 CA ILE A 50 38.417 6.706 0.430 0.000 +ATOM 97 CB ILE A 50 37.408 7.969 0.000 0.000 +ATOM 98 CA HIS A 51 37.893 3.134 1.580 0.000 +ATOM 99 CB HIS A 51 38.633 0.715 2.660 0.000 +ATOM 100 CA VAL A 52 34.207 2.256 1.155 0.000 +ATOM 101 CB VAL A 52 33.358 2.568 0.009 0.000 +ATOM 102 CA LEU A 53 32.796 -0.117 3.765 0.000 +ATOM 103 CB LEU A 53 34.385 0.177 5.223 0.000 +ATOM 104 CA GLN A 54 29.608 -2.131 4.297 0.000 +ATOM 105 CB GLN A 54 27.875 -3.762 2.792 0.000 +ATOM 106 CA GLY A 55 28.849 -3.516 7.756 0.000 +ATOM 107 CA GLU A 56 27.912 -2.861 11.390 0.000 +ATOM 108 CB GLU A 56 25.799 -2.643 11.140 0.000 +ATOM 109 CA ARG A 57 31.332 -3.180 13.036 0.000 +ATOM 110 CB ARG A 57 32.279 -5.859 14.087 0.000 +ATOM 111 CA LYS A 58 33.229 -0.260 14.586 0.000 +ATOM 112 CB LYS A 58 31.319 0.250 15.851 0.000 +ATOM 113 CA ARG A 59 36.558 -1.526 13.288 0.000 +ATOM 114 CB ARG A 59 39.110 -3.239 15.212 0.000 +ATOM 115 CA ALA A 60 36.805 -0.793 9.564 0.000 +ATOM 116 CB ALA A 60 37.242 -0.248 9.253 0.000 +ATOM 117 CA ALA A 61 38.740 -4.051 9.062 0.000 +ATOM 118 CB ALA A 61 39.399 -4.222 9.412 0.000 +ATOM 119 CA ASP A 62 35.815 -6.111 10.399 0.000 +ATOM 120 CB ASP A 62 36.358 -6.336 12.288 0.000 +ATOM 121 CA ASN A 63 33.515 -4.756 7.714 0.000 +ATOM 122 CB ASN A 63 32.782 -3.234 8.745 0.000 +ATOM 123 CA LYS A 64 33.034 -5.680 4.091 0.000 +ATOM 124 CB LYS A 64 32.520 -7.027 1.811 0.000 +ATOM 125 CA SER A 65 35.304 -3.664 1.837 0.000 +ATOM 126 CB SER A 65 36.479 -3.517 1.426 0.000 +ATOM 127 CA LEU A 66 33.443 -2.461 -1.236 0.000 +ATOM 128 CB LEU A 66 31.428 -2.181 -0.749 0.000 +ATOM 129 CA GLY A 67 36.523 -0.864 -2.787 0.000 +ATOM 130 CA GLN A 68 38.742 2.221 -2.552 0.000 +ATOM 131 CB GLN A 68 41.167 1.601 -1.207 0.000 +ATOM 132 CA PHE A 69 40.090 5.131 -4.560 0.000 +ATOM 133 CB PHE A 69 37.631 6.828 -4.540 0.000 +ATOM 134 CA ASN A 70 42.207 8.232 -3.943 0.000 +ATOM 135 CB ASN A 70 43.922 7.279 -3.654 0.000 +ATOM 136 CA LEU A 71 41.547 11.934 -4.335 0.000 +ATOM 137 CB LEU A 71 40.280 13.554 -4.065 0.000 +ATOM 138 CA ASP A 72 44.853 13.778 -4.933 0.000 +ATOM 139 CB ASP A 72 45.795 13.311 -6.662 0.000 +ATOM 140 CA GLY A 73 45.893 17.363 -5.671 0.000 +ATOM 141 CA ILE A 74 45.134 18.623 -2.169 0.000 +ATOM 142 CB ILE A 74 44.278 17.523 -0.856 0.000 +ATOM 143 CA ASN A 75 47.138 21.853 -1.750 0.000 +ATOM 144 CB ASN A 75 46.490 23.035 -3.195 0.000 +ATOM 145 CA PRO A 76 49.546 22.349 1.195 0.000 +ATOM 146 CB PRO A 76 50.251 22.946 0.128 0.000 +ATOM 147 CA ALA A 77 47.657 23.101 4.401 0.000 +ATOM 148 CB ALA A 77 46.918 23.084 4.210 0.000 +ATOM 149 CA PRO A 78 47.745 22.364 8.106 0.000 +ATOM 150 CB PRO A 78 47.531 23.744 8.165 0.000 +ATOM 151 CA ARG A 79 46.164 19.027 9.025 0.000 +ATOM 152 CB ARG A 79 45.947 17.142 12.207 0.000 +ATOM 153 CA GLY A 80 42.401 19.271 9.515 0.000 +ATOM 154 CA MET A 81 41.970 22.313 7.307 0.000 +ATOM 155 CB MET A 81 42.691 24.102 8.122 0.000 +ATOM 156 CA PRO A 82 41.165 20.816 3.885 0.000 +ATOM 157 CB PRO A 82 42.421 20.234 4.069 0.000 +ATOM 158 CA GLN A 83 37.470 20.145 3.181 0.000 +ATOM 159 CB GLN A 83 36.270 22.583 3.624 0.000 +ATOM 160 CA ILE A 84 36.935 16.818 1.454 0.000 +ATOM 161 CB ILE A 84 38.356 16.033 1.187 0.000 +ATOM 162 CA GLU A 85 33.228 16.319 0.945 0.000 +ATOM 163 CB GLU A 85 30.976 17.544 -0.084 0.000 +ATOM 164 CA VAL A 86 32.325 12.645 0.657 0.000 +ATOM 165 CB VAL A 86 33.080 11.576 1.283 0.000 +ATOM 166 CA THR A 87 28.910 11.775 -0.766 0.000 +ATOM 167 CB THR A 87 28.215 12.746 -1.601 0.000 +ATOM 168 CA PHE A 88 27.189 8.366 -0.808 0.000 +ATOM 169 CB PHE A 88 28.923 6.600 0.902 0.000 +ATOM 170 CA ASP A 89 24.372 8.266 -3.376 0.000 +ATOM 171 CB ASP A 89 23.622 9.171 -4.971 0.000 +ATOM 172 CA ILE A 90 22.242 5.151 -3.930 0.000 +ATOM 173 CB ILE A 90 22.300 3.822 -2.542 0.000 +ATOM 174 CA ASP A 91 19.870 5.414 -6.888 0.000 +ATOM 175 CB ASP A 91 20.862 4.719 -8.460 0.000 +ATOM 176 CA ALA A 92 16.592 3.649 -7.751 0.000 +ATOM 177 CB ALA A 92 16.081 3.917 -8.246 0.000 +ATOM 178 CA ASP A 93 18.526 0.833 -9.452 0.000 +ATOM 179 CB ASP A 93 18.642 1.387 -11.345 0.000 +ATOM 180 CA GLY A 94 20.396 0.227 -6.194 0.000 +ATOM 181 CA ILE A 95 23.774 1.378 -7.562 0.000 +ATOM 182 CB ILE A 95 23.996 1.463 -9.451 0.000 +ATOM 183 CA LEU A 96 25.993 3.153 -4.988 0.000 +ATOM 184 CB LEU A 96 26.909 3.123 -3.062 0.000 +ATOM 185 CA HIS A 97 27.916 6.194 -6.242 0.000 +ATOM 186 CB HIS A 97 26.310 6.202 -8.440 0.000 +ATOM 187 CA VAL A 98 30.628 7.416 -3.825 0.000 +ATOM 188 CB VAL A 98 31.225 6.648 -2.722 0.000 +ATOM 189 CA SER A 99 32.370 10.733 -4.509 0.000 +ATOM 190 CB SER A 99 31.559 11.662 -4.820 0.000 +ATOM 191 CA ALA A 100 35.103 12.782 -2.801 0.000 +ATOM 192 CB ALA A 100 35.727 12.400 -2.588 0.000 +ATOM 193 CA LYS A 101 35.487 16.459 -3.619 0.000 +ATOM 194 CB LYS A 101 33.381 18.171 -5.025 0.000 +ATOM 195 CA ASP A 102 38.141 18.924 -2.485 0.000 +ATOM 196 CB ASP A 102 40.000 19.633 -2.462 0.000 +ATOM 197 CA LYS A 103 36.263 22.167 -1.889 0.000 +ATOM 198 CB LYS A 103 33.752 21.936 0.071 0.000 +ATOM 199 CA ASN A 104 39.369 24.350 -2.405 0.000 +ATOM 200 CB ASN A 104 41.322 24.790 -2.365 0.000 +ATOM 201 CA SER A 105 40.383 22.939 -5.786 0.000 +ATOM 202 CB SER A 105 41.039 21.875 -5.631 0.000 +ATOM 203 CA GLY A 106 37.051 21.552 -6.882 0.000 +ATOM 204 CA LYS A 107 38.712 18.282 -7.893 0.000 +ATOM 205 CB LYS A 107 41.838 18.334 -8.539 0.000 +ATOM 206 CA GLU A 108 36.587 15.128 -7.506 0.000 +ATOM 207 CB GLU A 108 33.837 14.758 -7.874 0.000 +ATOM 208 CA GLN A 109 37.080 11.375 -7.754 0.000 +ATOM 209 CB GLN A 109 38.975 10.916 -8.737 0.000 +ATOM 210 CA LYS A 110 34.362 8.739 -7.791 0.000 +ATOM 211 CB LYS A 110 31.941 9.862 -9.211 0.000 +ATOM 212 CA ILE A 111 33.786 5.019 -7.409 0.000 +ATOM 213 CB ILE A 111 34.467 3.707 -6.183 0.000 +ATOM 214 CA THR A 112 30.635 3.250 -8.527 0.000 +ATOM 215 CB THR A 112 29.925 3.703 -9.688 0.000 +ATOM 216 CA ILE A 113 29.509 0.025 -6.854 0.000 +ATOM 217 CB ILE A 113 30.244 0.003 -5.105 0.000 +ATOM 218 CA LYS A 114 26.991 -2.321 -8.526 0.000 +ATOM 219 CB LYS A 114 28.224 -4.394 -10.195 0.000 +ATOM 220 CA ALA A 115 23.857 -3.220 -6.534 0.000 +ATOM 221 CB ALA A 115 23.151 -3.136 -6.796 0.000 +ATOM 222 CA SER A 116 24.921 -6.868 -6.411 0.000 +ATOM 223 CB SER A 116 25.248 -7.287 -7.560 0.000 +ATOM 224 CA SER A 117 28.218 -6.058 -4.690 0.000 +ATOM 225 CB SER A 117 28.889 -5.269 -5.411 0.000 +ATOM 226 CA GLY A 118 28.730 -6.292 -0.956 0.000 +ATOM 227 CA LEU A 119 27.561 -9.101 1.310 0.000 +ATOM 228 CB LEU A 119 28.562 -8.947 3.167 0.000 +ATOM 229 CA ASN A 120 24.918 -11.684 0.402 0.000 +ATOM 230 CB ASN A 120 25.702 -13.521 0.561 0.000 +ATOM 231 CA GLU A 121 21.789 -12.474 2.453 0.000 +ATOM 232 CB GLU A 121 21.165 -12.806 2.184 0.000 +ATOM 233 CA ASP A 122 23.356 -14.996 4.835 0.000 +ATOM 234 CB ASP A 122 23.007 -16.859 4.277 0.000 +ATOM 235 CA GLU A 123 26.489 -12.864 5.271 0.000 +ATOM 236 CB GLU A 123 28.131 -13.059 3.044 0.000 +ATOM 237 CA ILE A 124 24.224 -9.947 6.186 0.000 +ATOM 238 CB ILE A 124 23.066 -9.053 4.941 0.000 +ATOM 239 CA GLN A 125 22.676 -12.115 8.897 0.000 +ATOM 240 CB GLN A 125 22.278 -12.746 8.770 0.000 +ATOM 241 CA LYS A 126 26.126 -13.171 10.110 0.000 +ATOM 242 CB LYS A 126 29.034 -13.995 9.892 0.000 +ATOM 243 CA MET A 127 27.256 -9.504 10.203 0.000 +ATOM 244 CB MET A 127 28.281 -7.727 9.437 0.000 +ATOM 245 CA VAL A 128 24.315 -8.468 12.357 0.000 +ATOM 246 CB VAL A 128 22.912 -8.166 12.084 0.000 +ATOM 247 CA ARG A 129 24.979 -11.489 14.602 0.000 +ATOM 248 CB ARG A 129 24.209 -14.606 12.532 0.000 +ATOM 249 CA ASP A 130 28.679 -10.713 15.071 0.000 +ATOM 250 CB ASP A 130 29.802 -11.858 13.918 0.000 +ATOM 251 CA ALA A 131 28.065 -7.005 15.638 0.000 +ATOM 252 CB ALA A 131 27.669 -6.538 15.183 0.000 +ATOM 253 CA GLU A 132 25.736 -7.910 18.508 0.000 +ATOM 254 CB GLU A 132 25.060 -8.234 18.418 0.000 +ATOM 255 CA ALA A 133 28.116 -10.562 19.782 0.000 +ATOM 256 CB ALA A 133 28.366 -11.149 19.367 0.000 +ATOM 257 CA ASN A 134 30.930 -7.975 19.827 0.000 +ATOM 258 CB ASN A 134 32.055 -9.086 18.643 0.000 +ATOM 259 CA ALA A 135 29.047 -4.896 21.008 0.000 +ATOM 260 CB ALA A 135 28.329 -4.864 21.245 0.000 +ATOM 261 CA GLU A 136 31.305 -4.478 24.051 0.000 +ATOM 262 CB GLU A 136 31.328 -4.945 24.658 0.000 +ATOM 263 CA ALA A 137 34.594 -5.117 22.243 0.000 +ATOM 264 CB ALA A 137 34.763 -5.756 21.861 0.000 +ATOM 265 CA ASP A 138 33.499 -2.551 19.654 0.000 +ATOM 266 CB ASP A 138 32.755 -3.328 18.001 0.000 +ATOM 267 CA ARG A 139 32.687 -0.019 22.362 0.000 +ATOM 268 CB ARG A 139 30.200 1.300 25.018 0.000 +ATOM 269 CA LYS A 140 36.168 -0.556 23.810 0.000 +ATOM 270 CB LYS A 140 36.363 -1.816 26.280 0.000 +ATOM 271 CA PHE A 141 37.707 -0.121 20.344 0.000 +ATOM 272 CB PHE A 141 38.360 -0.057 17.440 0.000 +ATOM 273 CA GLU A 142 35.713 3.065 19.774 0.000 +ATOM 274 CB GLU A 142 34.953 3.133 19.756 0.000 +ATOM 275 CA GLU A 143 36.822 4.653 23.046 0.000 +ATOM 276 CB GLU A 143 36.440 3.390 25.549 0.000 +ATOM 277 CA LEU A 144 40.434 3.591 22.369 0.000 +ATOM 278 CB LEU A 144 41.962 2.188 22.077 0.000 +ATOM 279 CA VAL A 145 40.389 5.428 19.031 0.000 +ATOM 280 CB VAL A 145 39.955 5.019 17.696 0.000 +ATOM 281 CA GLN A 146 38.703 8.433 20.689 0.000 +ATOM 282 CB GLN A 146 36.832 9.832 21.521 0.000 +ATOM 283 CA THR A 147 41.562 8.487 23.206 0.000 +ATOM 284 CB THR A 147 41.798 7.691 24.402 0.000 +ATOM 285 CA ARG A 148 44.281 7.961 20.593 0.000 +ATOM 286 CB ARG A 148 44.354 7.345 20.155 0.000 +ATOM 287 CA ASN A 149 42.860 10.698 18.364 0.000 +ATOM 288 CB ASN A 149 41.816 9.833 16.891 0.000 +ATOM 289 CA GLN A 150 42.566 13.134 21.306 0.000 +ATOM 290 CB GLN A 150 40.300 12.734 22.931 0.000 +ATOM 291 CA GLY A 151 46.178 12.388 22.231 0.000 +ATOM 292 CA ASP A 152 47.281 12.915 18.616 0.000 +ATOM 293 CB ASP A 152 47.240 12.741 16.638 0.000 +ATOM 294 CA HIS A 153 45.584 16.328 18.584 0.000 +ATOM 295 CB HIS A 153 43.906 18.362 19.182 0.000 +ATOM 296 CA LEU A 154 47.268 17.185 21.878 0.000 +ATOM 297 CB LEU A 154 46.870 16.984 23.937 0.000 +ATOM 298 CA LEU A 155 50.647 16.079 20.585 0.000 +ATOM 299 CB LEU A 155 51.955 14.615 19.833 0.000 +ATOM 300 CA HIS A 156 50.253 17.936 17.265 0.000 +ATOM 301 CB HIS A 156 49.539 18.445 14.661 0.000 +ATOM 302 CA SER A 157 48.812 21.101 18.846 0.000 +ATOM 303 CB SER A 157 47.573 21.170 19.073 0.000 +ATOM 304 CA THR A 158 51.331 21.304 21.660 0.000 +ATOM 305 CB THR A 158 51.459 20.582 22.923 0.000 +ATOM 306 CA ARG A 159 54.236 21.025 19.193 0.000 +ATOM 307 CB ARG A 159 55.446 17.200 18.428 0.000 +ATOM 308 CA LYS A 160 52.817 23.898 17.110 0.000 +ATOM 309 CB LYS A 160 52.127 23.919 16.781 0.000 +ATOM 310 CA GLN A 161 52.350 25.997 20.222 0.000 +ATOM 311 CB GLN A 161 49.899 25.326 21.342 0.000 +ATOM 312 CA VAL A 162 55.919 25.362 21.454 0.000 +ATOM 313 CB VAL A 162 56.645 24.182 21.930 0.000 +ATOM 314 CA GLU A 163 57.308 26.674 18.167 0.000 +ATOM 315 CB GLU A 163 57.153 26.378 17.481 0.000 +ATOM 316 CA GLU A 164 54.972 29.663 18.180 0.000 +ATOM 317 CB GLU A 164 54.217 29.633 18.096 0.000 +ATOM 318 CA ALA A 165 56.013 30.451 21.751 0.000 +ATOM 319 CB ALA A 165 55.871 30.019 22.361 0.000 +ATOM 320 CA GLY A 166 59.749 30.264 21.095 0.000 +ATOM 321 CA ASP A 167 61.705 32.198 23.735 0.000 +ATOM 322 CB ASP A 167 63.265 32.948 22.781 0.000 +ATOM 323 CA LYS A 168 58.466 33.084 25.492 0.000 +ATOM 324 CB LYS A 168 56.226 34.600 23.751 0.000 +ATOM 325 CA LEU A 169 58.512 29.563 26.911 0.000 +ATOM 326 CB LEU A 169 57.732 27.621 26.740 0.000 +ATOM 327 CA PRO A 170 60.814 29.174 29.979 0.000 +ATOM 328 CB PRO A 170 59.612 29.580 30.575 0.000 +ATOM 329 CA ALA A 171 63.521 26.491 29.710 0.000 +ATOM 330 CB ALA A 171 64.263 26.593 29.826 0.000 +ATOM 331 CA ASP A 172 62.279 24.414 32.682 0.000 +ATOM 332 CB ASP A 172 62.962 25.254 34.360 0.000 +ATOM 333 CA ASP A 173 58.809 24.316 31.118 0.000 +ATOM 334 CB ASP A 173 57.768 25.774 31.933 0.000 +ATOM 335 CA LYS A 174 59.980 23.428 27.620 0.000 +ATOM 336 CB LYS A 174 61.305 23.881 25.004 0.000 +ATOM 337 CA THR A 175 62.082 20.585 28.993 0.000 +ATOM 338 CB THR A 175 63.333 20.555 29.720 0.000 +ATOM 339 CA ALA A 176 59.169 19.041 30.887 0.000 +ATOM 340 CB ALA A 176 58.808 19.373 31.467 0.000 +ATOM 341 CA ILE A 177 56.775 19.610 27.993 0.000 +ATOM 342 CB ILE A 177 55.999 21.306 27.557 0.000 +ATOM 343 CA GLU A 178 59.021 18.062 25.372 0.000 +ATOM 344 CB GLU A 178 60.476 19.802 23.782 0.000 +ATOM 345 CA SER A 179 59.772 14.984 27.458 0.000 +ATOM 346 CB SER A 179 60.573 15.098 28.434 0.000 +ATOM 347 CA ALA A 180 56.019 14.542 27.937 0.000 +ATOM 348 CB ALA A 180 55.583 15.025 28.320 0.000 +ATOM 349 CA LEU A 181 55.475 14.964 24.198 0.000 +ATOM 350 CB LEU A 181 55.149 16.926 23.484 0.000 +ATOM 351 CA THR A 182 58.011 12.263 23.391 0.000 +ATOM 352 CB THR A 182 59.450 12.178 23.386 0.000 +ATOM 353 CA ALA A 183 56.388 9.976 25.961 0.000 +ATOM 354 CB ALA A 183 56.334 10.123 26.707 0.000 +ATOM 355 CA LEU A 184 52.943 10.742 24.523 0.000 +ATOM 356 CB LEU A 184 51.298 11.977 24.214 0.000 +ATOM 357 CA GLU A 185 54.048 9.998 20.965 0.000 +ATOM 358 CB GLU A 185 55.451 10.965 18.815 0.000 +ATOM 359 CA THR A 186 55.396 6.624 22.097 0.000 +ATOM 360 CB THR A 186 56.563 6.226 22.863 0.000 +ATOM 361 CA ALA A 187 52.118 5.831 23.856 0.000 +ATOM 362 CB ALA A 187 51.813 6.249 24.411 0.000 +ATOM 363 CA LEU A 188 50.095 6.689 20.751 0.000 +ATOM 364 CB LEU A 188 49.611 8.720 20.522 0.000 +ATOM 365 CA LYS A 189 51.991 3.906 18.936 0.000 +ATOM 366 CB LYS A 189 54.537 5.033 17.883 0.000 +ATOM 367 CA GLY A 190 50.543 1.290 21.295 0.000 +ATOM 368 CA GLU A 191 47.107 -0.067 22.230 0.000 +ATOM 369 CB GLU A 191 46.673 -0.984 20.211 0.000 +ATOM 370 CA ASP A 192 47.106 0.764 25.939 0.000 +ATOM 371 CB ASP A 192 47.854 0.547 27.768 0.000 +ATOM 372 CA LYS A 193 44.401 3.374 26.567 0.000 +ATOM 373 CB LYS A 193 41.351 4.077 27.022 0.000 +ATOM 374 CA ALA A 194 45.417 3.996 30.158 0.000 +ATOM 375 CB ALA A 194 45.435 3.480 30.720 0.000 +ATOM 376 CA ALA A 195 49.009 4.585 29.049 0.000 +ATOM 377 CB ALA A 195 49.457 4.076 28.705 0.000 +ATOM 378 CA ILE A 196 47.913 7.123 26.410 0.000 +ATOM 379 CB ILE A 196 47.098 6.640 24.729 0.000 +ATOM 380 CA GLU A 197 45.706 8.859 28.973 0.000 +ATOM 381 CB GLU A 197 43.198 7.684 29.411 0.000 +ATOM 382 CA ALA A 198 48.613 8.859 31.450 0.000 +ATOM 383 CB ALA A 198 49.011 8.251 31.660 0.000 +ATOM 384 CA LYS A 199 50.859 10.686 29.021 0.000 +ATOM 385 CB LYS A 199 52.688 8.906 29.149 0.000 +ATOM 386 CA MET A 200 48.127 13.172 28.069 0.000 +ATOM 387 CB MET A 200 46.208 12.637 26.518 0.000 +ATOM 388 CA GLN A 201 47.690 13.809 31.794 0.000 +ATOM 389 CB GLN A 201 46.973 12.603 34.182 0.000 +ATOM 390 CA GLU A 202 51.413 14.408 32.337 0.000 +ATOM 391 CB GLU A 202 53.987 13.410 32.022 0.000 +ATOM 392 CA LEU A 203 51.382 16.823 29.393 0.000 +ATOM 393 CB LEU A 203 51.368 17.177 27.336 0.000 +ATOM 394 CA ALA A 204 48.372 18.628 30.897 0.000 +ATOM 395 CB ALA A 204 47.673 18.336 31.005 0.000 +ATOM 396 CA GLN A 205 50.216 18.881 34.218 0.000 +ATOM 397 CB GLN A 205 49.827 16.544 35.710 0.000 +ATOM 398 CA VAL A 206 53.403 20.436 32.824 0.000 +ATOM 399 CB VAL A 206 54.352 19.373 32.546 0.000 +ATOM 400 CA SER A 207 52.020 22.630 30.004 0.000 +ATOM 401 CB SER A 207 51.748 21.852 29.023 0.000 +ATOM 402 CA GLN A 208 50.308 25.311 32.138 0.000 +ATOM 403 CB GLN A 208 49.317 25.594 34.742 0.000 +ATOM 404 CA LYS A 209 52.755 28.092 31.229 0.000 +ATOM 405 CB LYS A 209 54.224 30.220 31.369 0.000 +ATOM 406 CA LEU A 210 52.672 27.123 27.535 0.000 +ATOM 407 CB LEU A 210 53.028 25.906 25.955 0.000 +ATOM 408 CA MET A 211 48.873 27.180 27.583 0.000 +ATOM 409 CB MET A 211 48.351 25.338 27.251 0.000 +ATOM 410 CA GLU A 212 48.916 30.662 29.138 0.000 +ATOM 411 CB GLU A 212 50.472 32.222 30.590 0.000 +ATOM 412 CA ILE A 213 51.258 31.940 26.418 0.000 +ATOM 413 CB ILE A 213 53.141 31.702 26.473 0.000 +ATOM 414 CA ALA A 214 49.476 30.177 23.545 0.000 +ATOM 415 CB ALA A 214 49.406 29.424 23.471 0.000 +ATOM 416 CA GLN A 215 46.149 31.492 24.838 0.000 +ATOM 417 CB GLN A 215 44.743 32.570 26.427 0.000 +TER +ATOM 418 CA ASN B 1 35.834 17.109 12.341 0.000 +ATOM 419 CB ASN B 1 36.081 18.992 12.997 0.000 +ATOM 420 CA ARG B 2 36.866 13.632 11.075 0.000 +ATOM 421 CB ARG B 2 35.917 10.974 13.178 0.000 +ATOM 422 CA LEU B 3 40.251 12.957 9.388 0.000 +ATOM 423 CB LEU B 3 41.357 14.122 10.684 0.000 +ATOM 424 CA LEU B 4 41.335 10.629 6.554 0.000 +ATOM 425 CB LEU B 4 39.660 10.625 5.248 0.000 +ATOM 426 CA LEU B 5 44.710 8.973 5.942 0.000 +ATOM 427 CB LEU B 5 45.093 7.657 7.526 0.000 +ATOM 428 CA THR B 6 46.595 8.739 2.618 0.000 +ATOM 429 CB THR B 6 47.609 9.812 2.436 0.000 +ATOM 430 CA GLY B 7 47.302 5.087 1.380 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 160 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +CONECT 172 174 173 +CONECT 174 176 175 +CONECT 176 178 177 +CONECT 178 180 179 +CONECT 180 181 +CONECT 181 183 182 +CONECT 183 185 184 +CONECT 185 187 186 +CONECT 187 189 188 +CONECT 189 191 190 +CONECT 191 193 192 +CONECT 193 195 194 +CONECT 195 197 196 +CONECT 197 199 198 +CONECT 199 201 200 +CONECT 201 203 202 +CONECT 203 204 +CONECT 204 206 205 +CONECT 206 208 207 +CONECT 208 210 209 +CONECT 210 212 211 +CONECT 212 214 213 +CONECT 214 216 215 +CONECT 216 218 217 +CONECT 218 220 219 +CONECT 220 222 221 +CONECT 222 224 223 +CONECT 224 226 225 +CONECT 226 227 +CONECT 227 229 228 +CONECT 229 231 230 +CONECT 231 233 232 +CONECT 233 235 234 +CONECT 235 237 236 +CONECT 237 239 238 +CONECT 239 241 240 +CONECT 241 243 242 +CONECT 243 245 244 +CONECT 245 247 246 +CONECT 247 249 248 +CONECT 249 251 250 +CONECT 251 253 252 +CONECT 253 255 254 +CONECT 255 257 256 +CONECT 257 259 258 +CONECT 259 261 260 +CONECT 261 263 262 +CONECT 263 265 264 +CONECT 265 267 266 +CONECT 267 269 268 +CONECT 269 271 270 +CONECT 271 273 272 +CONECT 273 275 274 +CONECT 275 277 276 +CONECT 277 279 278 +CONECT 279 281 280 +CONECT 281 283 282 +CONECT 283 285 284 +CONECT 285 287 286 +CONECT 287 289 288 +CONECT 289 291 290 +CONECT 291 292 +CONECT 292 294 293 +CONECT 294 296 295 +CONECT 296 298 297 +CONECT 298 300 299 +CONECT 300 302 301 +CONECT 302 304 303 +CONECT 304 306 305 +CONECT 306 308 307 +CONECT 308 310 309 +CONECT 310 312 311 +CONECT 312 314 313 +CONECT 314 316 315 +CONECT 316 318 317 +CONECT 318 320 319 +CONECT 320 321 +CONECT 321 323 322 +CONECT 323 325 324 +CONECT 325 327 326 +CONECT 327 329 328 +CONECT 329 331 330 +CONECT 331 333 332 +CONECT 333 335 334 +CONECT 335 337 336 +CONECT 337 339 338 +CONECT 339 341 340 +CONECT 341 343 342 +CONECT 343 345 344 +CONECT 345 347 346 +CONECT 347 349 348 +CONECT 349 351 350 +CONECT 351 353 352 +CONECT 353 355 354 +CONECT 355 357 356 +CONECT 357 359 358 +CONECT 359 361 360 +CONECT 361 363 362 +CONECT 363 365 364 +CONECT 365 367 366 +CONECT 367 368 +CONECT 368 370 369 +CONECT 370 372 371 +CONECT 372 374 373 +CONECT 374 376 375 +CONECT 376 378 377 +CONECT 378 380 379 +CONECT 380 382 381 +CONECT 382 384 383 +CONECT 384 386 385 +CONECT 386 388 387 +CONECT 388 390 389 +CONECT 390 392 391 +CONECT 392 394 393 +CONECT 394 396 395 +CONECT 396 398 397 +CONECT 398 400 399 +CONECT 400 402 401 +CONECT 402 404 403 +CONECT 404 406 405 +CONECT 406 408 407 +CONECT 408 410 409 +CONECT 410 412 411 +CONECT 412 414 413 +CONECT 414 416 415 +CONECT 416 417 +CONECT 418 420 419 +CONECT 420 422 421 +CONECT 422 424 423 +CONECT 424 426 425 +CONECT 426 428 427 +CONECT 428 430 429 +ENDMDL diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.stat b/examples/unres/MD/Multichain/1DKZ-gab-ene_GB000.stat new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/1DKZ.pdb b/examples/unres/MD/Multichain/1DKZ.pdb new file mode 100644 index 0000000..3c20563 --- /dev/null +++ b/examples/unres/MD/Multichain/1DKZ.pdb @@ -0,0 +1,2240 @@ +HEADER COMPLEX (MOLECULAR CHAPERONE/PEPTIDE) 03-JUN-96 1DKZ +TITLE THE SUBSTRATE BINDING DOMAIN OF DNAK IN COMPLEX WITH A +TITLE 2 SUBSTRATE PEPTIDE, DETERMINED FROM TYPE 1 NATIVE CRYSTALS +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: SUBSTRATE BINDING DOMAIN OF DNAK; +COMPND 3 CHAIN: A; +COMPND 4 MOL_ID: 2; +COMPND 5 MOLECULE: SUBSTRATE PEPTIDE (7 RESIDUES); +COMPND 6 CHAIN: B; +COMPND 7 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; +SOURCE 3 ORGANISM_TAXID: 562; +SOURCE 4 MOL_ID: 2 +KEYWDS DNAK, HEAT SHOCK PROTEIN 70 KDA (HSP70), COMPLEX (MOLECULAR +KEYWDS 2 CHAPERONE/PEPTIDE) +EXPDTA X-RAY DIFFRACTION +AUTHOR X.ZHU,X.ZHAO,W.F.BURKHOLDER,A.GRAGEROV,C.M.OGATA, +AUTHOR 2 M.E.GOTTESMAN,W.A.HENDRICKSON +REVDAT 2 24-FEB-09 1DKZ 1 VERSN +REVDAT 1 07-DEC-96 1DKZ 0 +JRNL AUTH X.ZHU,X.ZHAO,W.F.BURKHOLDER,A.GRAGEROV,C.M.OGATA, +JRNL AUTH 2 M.E.GOTTESMAN,W.A.HENDRICKSON +JRNL TITL STRUCTURAL ANALYSIS OF SUBSTRATE BINDING BY THE +JRNL TITL 2 MOLECULAR CHAPERONE DNAK. +JRNL REF SCIENCE V. 272 1606 1996 +JRNL REFN ISSN 0036-8075 +JRNL PMID 8658133 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. 2.00 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR +REMARK 3 AUTHORS : BRUNGER +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 5.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL +REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 84.7 +REMARK 3 NUMBER OF REFLECTIONS : 12016 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING SET) : 0.193 +REMARK 3 FREE R VALUE : 0.274 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : NULL +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL +REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL +REMARK 3 BIN R VALUE (WORKING SET) : NULL +REMARK 3 BIN FREE R VALUE : NULL +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1629 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 0 +REMARK 3 SOLVENT ATOMS : 224 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 22.50 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM C-V SIGMAA (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : 0.008 +REMARK 3 BOND ANGLES (DEGREES) : 1.25 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : 23.58 +REMARK 3 IMPROPER ANGLES (DEGREES) : 1.26 +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 NCS MODEL : NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT +REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL +REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 PARAMETER FILE 1 : NULL +REMARK 3 TOPOLOGY FILE 1 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1DKZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : NULL +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13127 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 +REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 91.5 +REMARK 200 DATA REDUNDANCY : 37.000 +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: X-PLOR +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 43.00 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,-Y,Z +REMARK 290 3555 -X,Y,-Z +REMARK 290 4555 X,-Y,-Z +REMARK 290 5555 X+1/2,Y+1/2,Z+1/2 +REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 +REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 +REMARK 290 8555 X+1/2,-Y+1/2,-Z+1/2 +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 47.20000 +REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 58.35000 +REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 18.65000 +REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 47.20000 +REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 58.35000 +REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 18.65000 +REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 47.20000 +REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 58.35000 +REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 18.65000 +REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 47.20000 +REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 58.35000 +REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 18.65000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 2 -1.000000 0.000000 0.000000 94.40000 +REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 74.60000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 GLN A 604 +REMARK 465 GLN A 605 +REMARK 465 HIS A 606 +REMARK 465 ALA A 607 +REMARK 470 +REMARK 470 MISSING ATOM +REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER; +REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 470 I=INSERTION CODE): +REMARK 470 M RES CSSEQI ATOMS +REMARK 470 VAL A 389 CG1 CG2 +REMARK 470 LEU A 391 CG CD1 CD2 +REMARK 470 GLU A 430 CG CD OE1 OE2 +REMARK 470 GLU A 509 CG CD OE1 OE2 +REMARK 470 GLN A 513 CG CD OE1 NE2 +REMARK 470 GLU A 520 CG CD OE1 OE2 +REMARK 470 GLU A 524 CG CD OE1 OE2 +REMARK 470 GLU A 530 CG CD OE1 OE2 +REMARK 470 ARG A 536 CG CD NE CZ NH1 NH2 +REMARK 470 LYS A 548 CG CD CE NZ +REMARK 470 GLU A 551 CG CD OE1 OE2 +REMARK 470 GLU A 552 CG CD OE1 OE2 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION +REMARK 500 GLY B 7 C GLY B 7 OXT 2.322 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 ARG B 2 NE - CZ - NH2 ANGL. DEV. = 3.0 DEGREES +REMARK 500 THR B 6 O - C - N ANGL. DEV. = -14.9 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 525 +REMARK 525 SOLVENT +REMARK 525 +REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT +REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST +REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT +REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE +REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; +REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE +REMARK 525 NUMBER; I=INSERTION CODE): +REMARK 525 +REMARK 525 M RES CSSEQI +REMARK 525 HOH A2107 DISTANCE = 6.73 ANGSTROMS +REMARK 525 HOH A2116 DISTANCE = 5.25 ANGSTROMS +REMARK 525 HOH A2198 DISTANCE = 5.53 ANGSTROMS +REMARK 525 HOH A3250 DISTANCE = 5.68 ANGSTROMS +DBREF 1DKZ A 389 607 UNP P0A6Y8 DNAK_ECOLI 388 606 +DBREF 1DKZ B 1 7 PDB 1DKZ 1DKZ 1 7 +SEQADV 1DKZ SER A 437 UNP P0A6Y8 THR 436 CONFLICT +SEQRES 1 A 219 VAL LEU LEU LEU ASP VAL THR PRO LEU SER LEU GLY ILE +SEQRES 2 A 219 GLU THR MET GLY GLY VAL MET THR THR LEU ILE ALA LYS +SEQRES 3 A 219 ASN THR THR ILE PRO THR LYS HIS SER GLN VAL PHE SER +SEQRES 4 A 219 THR ALA GLU ASP ASN GLN SER ALA VAL SER ILE HIS VAL +SEQRES 5 A 219 LEU GLN GLY GLU ARG LYS ARG ALA ALA ASP ASN LYS SER +SEQRES 6 A 219 LEU GLY GLN PHE ASN LEU ASP GLY ILE ASN PRO ALA PRO +SEQRES 7 A 219 ARG GLY MET PRO GLN ILE GLU VAL THR PHE ASP ILE ASP +SEQRES 8 A 219 ALA ASP GLY ILE LEU HIS VAL SER ALA LYS ASP LYS ASN +SEQRES 9 A 219 SER GLY LYS GLU GLN LYS ILE THR ILE LYS ALA SER SER +SEQRES 10 A 219 GLY LEU ASN GLU ASP GLU ILE GLN LYS MET VAL ARG ASP +SEQRES 11 A 219 ALA GLU ALA ASN ALA GLU ALA ASP ARG LYS PHE GLU GLU +SEQRES 12 A 219 LEU VAL GLN THR ARG ASN GLN GLY ASP HIS LEU LEU HIS +SEQRES 13 A 219 SER THR ARG LYS GLN VAL GLU GLU ALA GLY ASP LYS LEU +SEQRES 14 A 219 PRO ALA ASP ASP LYS THR ALA ILE GLU SER ALA LEU THR +SEQRES 15 A 219 ALA LEU GLU THR ALA LEU LYS GLY GLU ASP LYS ALA ALA +SEQRES 16 A 219 ILE GLU ALA LYS MET GLN GLU LEU ALA GLN VAL SER GLN +SEQRES 17 A 219 LYS LEU MET GLU ILE ALA GLN GLN GLN HIS ALA +SEQRES 1 B 7 ASN ARG LEU LEU LEU THR GLY +FORMUL 3 HOH *223(H2 O) +HELIX 1 1 ALA A 448 ASP A 450 5 3 +HELIX 2 2 GLU A 509 ALA A 521 1 13 +HELIX 3 3 ALA A 523 LYS A 556 1 34 +HELIX 4 4 ALA A 559 LYS A 577 1 19 +HELIX 5 5 LYS A 581 VAL A 594 1 14 +HELIX 6 6 GLN A 596 ALA A 602 1 7 +SHEET 1 A 4 VAL A 407 ILE A 412 0 +SHEET 2 A 4 LEU A 399 THR A 403 -1 N THR A 403 O VAL A 407 +SHEET 3 A 4 ALA A 435 GLN A 442 -1 N LEU A 441 O GLY A 400 +SHEET 4 A 4 LYS A 452 ASP A 460 -1 N LEU A 459 O VAL A 436 +SHEET 1 B 5 ARG B 2 LEU B 4 0 +SHEET 2 B 5 THR A 420 THR A 428 1 N SER A 427 O ARG B 2 +SHEET 3 B 5 ILE A 472 ILE A 478 -1 N ILE A 478 O THR A 420 +SHEET 4 B 5 LEU A 484 ASP A 490 -1 N LYS A 489 O GLU A 473 +SHEET 5 B 5 GLU A 496 ILE A 501 -1 N ILE A 501 O LEU A 484 +CISPEP 1 ILE A 418 PRO A 419 0 0.21 +CRYST1 94.400 116.700 37.300 90.00 90.00 90.00 I 2 2 2 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.010593 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.008569 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.026810 0.00000 +ATOM 1 N VAL A 389 66.802 120.401 46.176 1.00 41.56 N +ATOM 2 CA VAL A 389 65.777 121.306 46.779 1.00 41.78 C +ATOM 3 C VAL A 389 65.253 122.357 45.800 1.00 41.02 C +ATOM 4 O VAL A 389 64.058 122.636 45.764 1.00 39.90 O +ATOM 5 CB VAL A 389 66.329 121.964 48.013 1.00 39.87 C +ATOM 6 N LEU A 390 66.143 122.957 45.023 1.00 41.11 N +ATOM 7 CA LEU A 390 65.714 123.947 44.045 1.00 44.28 C +ATOM 8 C LEU A 390 65.207 123.185 42.818 1.00 44.82 C +ATOM 9 O LEU A 390 64.273 123.614 42.142 1.00 45.78 O +ATOM 10 CB LEU A 390 66.884 124.862 43.673 1.00 46.75 C +ATOM 11 CG LEU A 390 66.593 126.287 43.194 1.00 48.49 C +ATOM 12 CD1 LEU A 390 67.884 127.093 43.241 1.00 47.83 C +ATOM 13 CD2 LEU A 390 65.990 126.295 41.790 1.00 50.58 C +ATOM 14 N LEU A 391 65.813 122.031 42.562 1.00 44.73 N +ATOM 15 CA LEU A 391 65.434 121.192 41.436 1.00 44.44 C +ATOM 16 C LEU A 391 65.396 119.728 41.862 1.00 42.78 C +ATOM 17 O LEU A 391 65.798 119.386 42.979 1.00 44.32 O +ATOM 18 CB LEU A 391 66.417 121.384 40.291 1.00 46.46 C +ATOM 19 N LEU A 392 64.891 118.882 40.972 1.00 41.38 N +ATOM 20 CA LEU A 392 64.778 117.442 41.198 1.00 39.49 C +ATOM 21 C LEU A 392 65.043 116.715 39.892 1.00 38.29 C +ATOM 22 O LEU A 392 64.561 117.144 38.840 1.00 39.82 O +ATOM 23 CB LEU A 392 63.358 117.070 41.653 1.00 39.37 C +ATOM 24 CG LEU A 392 62.921 117.208 43.115 1.00 41.05 C +ATOM 25 CD1 LEU A 392 61.500 116.713 43.260 1.00 39.05 C +ATOM 26 CD2 LEU A 392 63.840 116.404 44.020 1.00 42.81 C +ATOM 27 N ASP A 393 65.845 115.655 39.940 1.00 37.58 N +ATOM 28 CA ASP A 393 66.110 114.854 38.743 1.00 37.73 C +ATOM 29 C ASP A 393 64.936 113.879 38.702 1.00 35.53 C +ATOM 30 O ASP A 393 64.737 113.105 39.644 1.00 34.50 O +ATOM 31 CB ASP A 393 67.406 114.054 38.888 1.00 43.79 C +ATOM 32 CG ASP A 393 68.618 114.928 39.144 1.00 51.76 C +ATOM 33 OD1 ASP A 393 68.601 115.723 40.114 1.00 57.00 O +ATOM 34 OD2 ASP A 393 69.603 114.793 38.389 1.00 54.82 O +ATOM 35 N VAL A 394 64.130 113.933 37.652 1.00 33.56 N +ATOM 36 CA VAL A 394 62.982 113.037 37.571 1.00 32.50 C +ATOM 37 C VAL A 394 62.840 112.339 36.228 1.00 32.81 C +ATOM 38 O VAL A 394 63.392 112.788 35.219 1.00 33.51 O +ATOM 39 CB VAL A 394 61.657 113.783 37.859 1.00 31.45 C +ATOM 40 CG1 VAL A 394 61.667 114.355 39.263 1.00 30.02 C +ATOM 41 CG2 VAL A 394 61.438 114.884 36.831 1.00 31.87 C +ATOM 42 N THR A 395 62.133 111.212 36.235 1.00 30.90 N +ATOM 43 CA THR A 395 61.870 110.458 35.021 1.00 26.98 C +ATOM 44 C THR A 395 60.657 111.114 34.374 1.00 24.98 C +ATOM 45 O THR A 395 59.589 111.180 34.967 1.00 26.02 O +ATOM 46 CB THR A 395 61.548 108.963 35.330 1.00 29.07 C +ATOM 47 OG1 THR A 395 60.572 108.869 36.388 1.00 28.48 O +ATOM 48 CG2 THR A 395 62.807 108.225 35.737 1.00 26.54 C +ATOM 49 N PRO A 396 60.814 111.643 33.162 1.00 23.61 N +ATOM 50 CA PRO A 396 59.695 112.289 32.485 1.00 20.47 C +ATOM 51 C PRO A 396 58.544 111.358 32.104 1.00 20.74 C +ATOM 52 O PRO A 396 57.381 111.764 32.132 1.00 20.33 O +ATOM 53 CB PRO A 396 60.356 112.894 31.250 1.00 23.24 C +ATOM 54 CG PRO A 396 61.504 111.971 30.984 1.00 23.30 C +ATOM 55 CD PRO A 396 62.046 111.738 32.360 1.00 23.04 C +ATOM 56 N LEU A 397 58.866 110.126 31.726 1.00 18.68 N +ATOM 57 CA LEU A 397 57.857 109.143 31.317 1.00 17.41 C +ATOM 58 C LEU A 397 58.069 107.825 32.059 1.00 15.99 C +ATOM 59 O LEU A 397 59.146 107.577 32.613 1.00 13.79 O +ATOM 60 CB LEU A 397 57.972 108.871 29.819 1.00 16.09 C +ATOM 61 CG LEU A 397 57.756 110.042 28.861 1.00 20.40 C +ATOM 62 CD1 LEU A 397 58.199 109.663 27.460 1.00 17.52 C +ATOM 63 CD2 LEU A 397 56.292 110.471 28.886 1.00 15.98 C +ATOM 64 N SER A 398 57.052 106.973 32.036 1.00 16.06 N +ATOM 65 CA SER A 398 57.121 105.673 32.685 1.00 16.55 C +ATOM 66 C SER A 398 58.120 104.749 31.958 1.00 15.71 C +ATOM 67 O SER A 398 58.355 104.877 30.744 1.00 13.62 O +ATOM 68 CB SER A 398 55.733 105.026 32.713 1.00 18.19 C +ATOM 69 OG SER A 398 54.820 105.780 33.492 1.00 22.62 O +ATOM 70 N LEU A 399 58.725 103.849 32.724 1.00 15.69 N +ATOM 71 CA LEU A 399 59.700 102.881 32.202 1.00 14.76 C +ATOM 72 C LEU A 399 59.206 101.487 32.601 1.00 12.15 C +ATOM 73 O LEU A 399 58.778 101.284 33.747 1.00 10.59 O +ATOM 74 CB LEU A 399 61.082 103.131 32.823 1.00 12.03 C +ATOM 75 CG LEU A 399 61.747 104.453 32.435 1.00 12.23 C +ATOM 76 CD1 LEU A 399 62.966 104.713 33.295 1.00 11.64 C +ATOM 77 CD2 LEU A 399 62.118 104.409 30.961 1.00 11.18 C +ATOM 78 N GLY A 400 59.239 100.542 31.667 1.00 10.84 N +ATOM 79 CA GLY A 400 58.770 99.204 31.989 1.00 9.25 C +ATOM 80 C GLY A 400 59.089 98.218 30.897 1.00 9.67 C +ATOM 81 O GLY A 400 59.953 98.483 30.066 1.00 10.03 O +ATOM 82 N ILE A 401 58.383 97.092 30.871 1.00 8.21 N +ATOM 83 CA ILE A 401 58.655 96.082 29.850 1.00 9.91 C +ATOM 84 C ILE A 401 57.394 95.592 29.184 1.00 8.71 C +ATOM 85 O ILE A 401 56.280 95.892 29.633 1.00 11.06 O +ATOM 86 CB ILE A 401 59.398 94.858 30.434 1.00 8.37 C +ATOM 87 CG1 ILE A 401 58.536 94.169 31.503 1.00 12.17 C +ATOM 88 CG2 ILE A 401 60.751 95.279 30.991 1.00 10.44 C +ATOM 89 CD1 ILE A 401 59.088 92.816 31.959 1.00 9.69 C +ATOM 90 N GLU A 402 57.563 94.872 28.086 1.00 8.45 N +ATOM 91 CA GLU A 402 56.418 94.330 27.399 1.00 7.95 C +ATOM 92 C GLU A 402 56.050 92.962 27.968 1.00 11.41 C +ATOM 93 O GLU A 402 56.903 92.077 28.075 1.00 11.33 O +ATOM 94 CB GLU A 402 56.700 94.189 25.917 1.00 7.95 C +ATOM 95 CG GLU A 402 55.536 93.564 25.185 1.00 14.85 C +ATOM 96 CD GLU A 402 55.736 93.497 23.699 1.00 21.61 C +ATOM 97 OE1 GLU A 402 56.767 93.998 23.196 1.00 22.57 O +ATOM 98 OE2 GLU A 402 54.837 92.953 23.028 1.00 22.87 O +ATOM 99 N THR A 403 54.785 92.800 28.343 1.00 11.89 N +ATOM 100 CA THR A 403 54.304 91.528 28.856 1.00 10.43 C +ATOM 101 C THR A 403 53.280 90.934 27.877 1.00 10.97 C +ATOM 102 O THR A 403 52.814 91.614 26.946 1.00 9.54 O +ATOM 103 CB THR A 403 53.726 91.666 30.277 1.00 6.79 C +ATOM 104 OG1 THR A 403 52.708 92.678 30.295 1.00 12.17 O +ATOM 105 CG2 THR A 403 54.824 92.035 31.257 1.00 4.52 C +ATOM 106 N MET A 404 52.954 89.660 28.080 1.00 11.93 N +ATOM 107 CA MET A 404 52.016 88.922 27.234 1.00 12.96 C +ATOM 108 C MET A 404 50.735 89.689 26.908 1.00 11.37 C +ATOM 109 O MET A 404 50.009 90.122 27.806 1.00 10.74 O +ATOM 110 CB MET A 404 51.686 87.573 27.876 1.00 12.49 C +ATOM 111 CG MET A 404 50.795 86.699 27.042 1.00 18.77 C +ATOM 112 SD MET A 404 50.531 85.155 27.894 1.00 24.43 S +ATOM 113 CE MET A 404 49.002 85.427 28.684 1.00 25.73 C +ATOM 114 N GLY A 405 50.452 89.801 25.614 1.00 9.34 N +ATOM 115 CA GLY A 405 49.294 90.540 25.151 1.00 12.51 C +ATOM 116 C GLY A 405 49.763 91.833 24.487 1.00 16.11 C +ATOM 117 O GLY A 405 48.956 92.613 23.984 1.00 15.45 O +ATOM 118 N GLY A 406 51.077 92.054 24.476 1.00 16.41 N +ATOM 119 CA GLY A 406 51.631 93.257 23.870 1.00 18.11 C +ATOM 120 C GLY A 406 51.307 94.518 24.656 1.00 17.99 C +ATOM 121 O GLY A 406 51.162 95.602 24.090 1.00 16.57 O +ATOM 122 N VAL A 407 51.251 94.390 25.973 1.00 17.23 N +ATOM 123 CA VAL A 407 50.920 95.521 26.827 1.00 19.49 C +ATOM 124 C VAL A 407 52.169 95.992 27.563 1.00 19.92 C +ATOM 125 O VAL A 407 53.065 95.189 27.839 1.00 19.84 O +ATOM 126 CB VAL A 407 49.830 95.108 27.846 1.00 19.90 C +ATOM 127 CG1 VAL A 407 50.353 94.017 28.768 1.00 22.99 C +ATOM 128 CG2 VAL A 407 49.345 96.306 28.634 1.00 23.54 C +ATOM 129 N MET A 408 52.264 97.291 27.839 1.00 17.66 N +ATOM 130 CA MET A 408 53.421 97.781 28.572 1.00 15.92 C +ATOM 131 C MET A 408 53.141 97.680 30.052 1.00 15.87 C +ATOM 132 O MET A 408 52.107 98.153 30.523 1.00 16.93 O +ATOM 133 CB MET A 408 53.773 99.235 28.238 1.00 16.80 C +ATOM 134 CG MET A 408 54.873 99.820 29.160 1.00 20.57 C +ATOM 135 SD MET A 408 55.368 101.540 28.812 1.00 20.16 S +ATOM 136 CE MET A 408 56.196 101.989 30.304 1.00 16.81 C +ATOM 137 N THR A 409 54.044 97.016 30.764 1.00 14.10 N +ATOM 138 CA THR A 409 53.949 96.882 32.198 1.00 13.16 C +ATOM 139 C THR A 409 55.027 97.787 32.783 1.00 14.78 C +ATOM 140 O THR A 409 56.213 97.636 32.490 1.00 14.06 O +ATOM 141 CB THR A 409 54.121 95.420 32.663 1.00 11.10 C +ATOM 142 OG1 THR A 409 53.025 94.639 32.152 1.00 8.04 O +ATOM 143 CG2 THR A 409 54.107 95.341 34.196 1.00 10.13 C +ATOM 144 N THR A 410 54.588 98.754 33.582 1.00 14.80 N +ATOM 145 CA THR A 410 55.474 99.726 34.197 1.00 13.89 C +ATOM 146 C THR A 410 56.242 99.215 35.401 1.00 13.38 C +ATOM 147 O THR A 410 55.669 98.566 36.274 1.00 12.16 O +ATOM 148 CB THR A 410 54.663 100.969 34.621 1.00 14.10 C +ATOM 149 OG1 THR A 410 54.024 101.521 33.468 1.00 13.11 O +ATOM 150 CG2 THR A 410 55.572 102.027 35.248 1.00 13.01 C +ATOM 151 N LEU A 411 57.546 99.482 35.413 1.00 11.80 N +ATOM 152 CA LEU A 411 58.410 99.117 36.528 1.00 16.13 C +ATOM 153 C LEU A 411 58.706 100.395 37.328 1.00 18.37 C +ATOM 154 O LEU A 411 58.712 100.373 38.565 1.00 18.72 O +ATOM 155 CB LEU A 411 59.710 98.475 36.037 1.00 15.48 C +ATOM 156 CG LEU A 411 59.746 96.942 35.846 1.00 15.57 C +ATOM 157 CD1 LEU A 411 59.718 96.267 37.205 1.00 16.13 C +ATOM 158 CD2 LEU A 411 58.611 96.448 34.964 1.00 5.82 C +ATOM 159 N ILE A 412 58.954 101.503 36.619 1.00 18.85 N +ATOM 160 CA ILE A 412 59.214 102.797 37.264 1.00 17.72 C +ATOM 161 C ILE A 412 58.268 103.844 36.680 1.00 17.54 C +ATOM 162 O ILE A 412 58.315 104.165 35.492 1.00 14.35 O +ATOM 163 CB ILE A 412 60.701 103.240 37.133 1.00 16.52 C +ATOM 164 CG1 ILE A 412 61.594 102.233 37.886 1.00 13.92 C +ATOM 165 CG2 ILE A 412 60.899 104.680 37.707 1.00 16.75 C +ATOM 166 CD1 ILE A 412 63.045 102.556 37.869 1.00 12.03 C +ATOM 167 N ALA A 413 57.404 104.364 37.545 1.00 18.91 N +ATOM 168 CA ALA A 413 56.392 105.341 37.161 1.00 17.66 C +ATOM 169 C ALA A 413 56.924 106.705 36.770 1.00 18.18 C +ATOM 170 O ALA A 413 58.031 107.102 37.136 1.00 17.15 O +ATOM 171 CB ALA A 413 55.377 105.496 38.270 1.00 15.49 C +ATOM 172 N LYS A 414 56.114 107.395 35.981 1.00 20.59 N +ATOM 173 CA LYS A 414 56.382 108.743 35.505 1.00 21.53 C +ATOM 174 C LYS A 414 56.621 109.667 36.694 1.00 20.07 C +ATOM 175 O LYS A 414 56.027 109.501 37.750 1.00 18.51 O +ATOM 176 CB LYS A 414 55.153 109.206 34.727 1.00 25.08 C +ATOM 177 CG LYS A 414 55.048 110.673 34.389 1.00 30.47 C +ATOM 178 CD LYS A 414 53.819 110.887 33.510 1.00 33.46 C +ATOM 179 CE LYS A 414 53.612 112.346 33.156 1.00 39.48 C +ATOM 180 NZ LYS A 414 53.148 113.134 34.333 1.00 44.57 N +ATOM 181 N ASN A 415 57.512 110.629 36.515 1.00 22.84 N +ATOM 182 CA ASN A 415 57.822 111.611 37.547 1.00 21.61 C +ATOM 183 C ASN A 415 58.380 111.024 38.822 1.00 23.19 C +ATOM 184 O ASN A 415 58.092 111.496 39.917 1.00 24.54 O +ATOM 185 CB ASN A 415 56.604 112.492 37.833 1.00 21.79 C +ATOM 186 CG ASN A 415 56.214 113.327 36.634 1.00 25.98 C +ATOM 187 OD1 ASN A 415 55.044 113.385 36.249 1.00 26.39 O +ATOM 188 ND2 ASN A 415 57.206 113.941 35.999 1.00 26.69 N +ATOM 189 N THR A 416 59.186 109.984 38.684 1.00 23.58 N +ATOM 190 CA THR A 416 59.804 109.382 39.849 1.00 24.31 C +ATOM 191 C THR A 416 61.166 110.054 39.911 1.00 24.51 C +ATOM 192 O THR A 416 61.769 110.338 38.868 1.00 23.99 O +ATOM 193 CB THR A 416 59.944 107.843 39.685 1.00 25.54 C +ATOM 194 OG1 THR A 416 58.639 107.269 39.557 1.00 21.39 O +ATOM 195 CG2 THR A 416 60.663 107.214 40.885 1.00 21.56 C +ATOM 196 N THR A 417 61.619 110.371 41.116 1.00 24.36 N +ATOM 197 CA THR A 417 62.903 111.025 41.279 1.00 26.52 C +ATOM 198 C THR A 417 63.982 109.963 41.344 1.00 28.73 C +ATOM 199 O THR A 417 63.783 108.915 41.969 1.00 30.83 O +ATOM 200 CB THR A 417 62.922 111.872 42.555 1.00 28.66 C +ATOM 201 OG1 THR A 417 62.785 111.022 43.701 1.00 32.67 O +ATOM 202 CG2 THR A 417 61.750 112.853 42.538 1.00 26.79 C +ATOM 203 N ILE A 418 65.108 110.206 40.679 1.00 29.04 N +ATOM 204 CA ILE A 418 66.204 109.242 40.680 1.00 28.96 C +ATOM 205 C ILE A 418 67.332 109.728 41.578 1.00 28.42 C +ATOM 206 O ILE A 418 67.393 110.908 41.908 1.00 28.60 O +ATOM 207 CB ILE A 418 66.720 108.960 39.247 1.00 29.51 C +ATOM 208 CG1 ILE A 418 67.172 110.252 38.569 1.00 29.89 C +ATOM 209 CG2 ILE A 418 65.622 108.292 38.430 1.00 32.48 C +ATOM 210 CD1 ILE A 418 67.527 110.080 37.094 1.00 29.98 C +ATOM 211 N PRO A 419 68.204 108.815 42.044 1.00 28.69 N +ATOM 212 CA PRO A 419 68.231 107.368 41.802 1.00 25.76 C +ATOM 213 C PRO A 419 67.046 106.597 42.388 1.00 25.14 C +ATOM 214 O PRO A 419 66.499 106.955 43.444 1.00 22.39 O +ATOM 215 CB PRO A 419 69.537 106.947 42.469 1.00 26.64 C +ATOM 216 CG PRO A 419 69.626 107.878 43.619 1.00 27.03 C +ATOM 217 CD PRO A 419 69.284 109.197 42.971 1.00 26.88 C +ATOM 218 N THR A 420 66.686 105.513 41.710 1.00 25.10 N +ATOM 219 CA THR A 420 65.576 104.663 42.126 1.00 24.18 C +ATOM 220 C THR A 420 65.779 103.235 41.598 1.00 23.09 C +ATOM 221 O THR A 420 66.352 103.031 40.530 1.00 24.81 O +ATOM 222 CB THR A 420 64.226 105.236 41.624 1.00 24.71 C +ATOM 223 OG1 THR A 420 63.142 104.421 42.096 1.00 28.31 O +ATOM 224 CG2 THR A 420 64.205 105.305 40.107 1.00 24.49 C +ATOM 225 N LYS A 421 65.323 102.254 42.363 1.00 21.76 N +ATOM 226 CA LYS A 421 65.455 100.853 41.987 1.00 22.47 C +ATOM 227 C LYS A 421 64.149 100.129 42.310 1.00 20.75 C +ATOM 228 O LYS A 421 63.688 100.148 43.451 1.00 23.41 O +ATOM 229 CB LYS A 421 66.618 100.221 42.765 1.00 23.33 C +ATOM 230 CG LYS A 421 66.883 98.738 42.501 1.00 25.89 C +ATOM 231 CD LYS A 421 68.139 98.278 43.249 1.00 29.75 C +ATOM 232 CE LYS A 421 68.287 96.759 43.241 1.00 37.86 C +ATOM 233 NZ LYS A 421 69.589 96.292 43.838 1.00 45.14 N +ATOM 234 N HIS A 422 63.519 99.557 41.292 1.00 18.18 N +ATOM 235 CA HIS A 422 62.275 98.815 41.474 1.00 17.13 C +ATOM 236 C HIS A 422 62.412 97.460 40.785 1.00 17.39 C +ATOM 237 O HIS A 422 63.183 97.315 39.830 1.00 14.28 O +ATOM 238 CB HIS A 422 61.081 99.577 40.890 1.00 21.39 C +ATOM 239 CG HIS A 422 60.766 100.860 41.604 1.00 27.67 C +ATOM 240 ND1 HIS A 422 60.012 101.861 41.033 1.00 32.47 N +ATOM 241 CD2 HIS A 422 61.105 101.305 42.837 1.00 29.53 C +ATOM 242 CE1 HIS A 422 59.900 102.870 41.879 1.00 29.44 C +ATOM 243 NE2 HIS A 422 60.554 102.557 42.981 1.00 31.55 N +ATOM 244 N SER A 423 61.683 96.469 41.297 1.00 15.06 N +ATOM 245 CA SER A 423 61.700 95.126 40.751 1.00 11.62 C +ATOM 246 C SER A 423 60.320 94.480 40.757 1.00 12.51 C +ATOM 247 O SER A 423 59.406 94.931 41.448 1.00 11.09 O +ATOM 248 CB SER A 423 62.658 94.273 41.563 1.00 9.00 C +ATOM 249 OG SER A 423 63.951 94.857 41.541 1.00 24.06 O +ATOM 250 N GLN A 424 60.158 93.451 39.935 1.00 13.35 N +ATOM 251 CA GLN A 424 58.911 92.695 39.878 1.00 14.06 C +ATOM 252 C GLN A 424 59.264 91.342 39.270 1.00 11.40 C +ATOM 253 O GLN A 424 60.202 91.246 38.481 1.00 11.05 O +ATOM 254 CB GLN A 424 57.859 93.412 39.029 1.00 14.96 C +ATOM 255 CG GLN A 424 56.540 92.689 38.983 1.00 20.11 C +ATOM 256 CD GLN A 424 55.426 93.493 38.351 1.00 25.34 C +ATOM 257 OE1 GLN A 424 54.387 92.932 37.996 1.00 30.61 O +ATOM 258 NE2 GLN A 424 55.617 94.806 38.221 1.00 20.73 N +ATOM 259 N VAL A 425 58.576 90.294 39.706 1.00 10.18 N +ATOM 260 CA VAL A 425 58.829 88.952 39.192 1.00 8.33 C +ATOM 261 C VAL A 425 57.794 88.615 38.132 1.00 7.89 C +ATOM 262 O VAL A 425 56.605 88.909 38.289 1.00 9.02 O +ATOM 263 CB VAL A 425 58.787 87.892 40.313 1.00 6.98 C +ATOM 264 CG1 VAL A 425 58.993 86.491 39.745 1.00 6.62 C +ATOM 265 CG2 VAL A 425 59.872 88.171 41.317 1.00 13.22 C +ATOM 266 N PHE A 426 58.276 88.075 37.017 1.00 10.04 N +ATOM 267 CA PHE A 426 57.427 87.661 35.908 1.00 7.96 C +ATOM 268 C PHE A 426 57.672 86.171 35.691 1.00 10.67 C +ATOM 269 O PHE A 426 58.504 85.559 36.377 1.00 7.43 O +ATOM 270 CB PHE A 426 57.786 88.424 34.635 1.00 7.53 C +ATOM 271 CG PHE A 426 57.647 89.905 34.771 1.00 9.29 C +ATOM 272 CD1 PHE A 426 58.675 90.661 35.337 1.00 6.40 C +ATOM 273 CD2 PHE A 426 56.461 90.537 34.417 1.00 6.17 C +ATOM 274 CE1 PHE A 426 58.511 92.030 35.562 1.00 8.24 C +ATOM 275 CE2 PHE A 426 56.291 91.902 34.638 1.00 10.63 C +ATOM 276 CZ PHE A 426 57.319 92.649 35.214 1.00 9.18 C +ATOM 277 N SER A 427 56.972 85.602 34.723 1.00 12.13 N +ATOM 278 CA SER A 427 57.120 84.186 34.419 1.00 13.88 C +ATOM 279 C SER A 427 56.950 83.936 32.924 1.00 13.74 C +ATOM 280 O SER A 427 56.724 84.866 32.141 1.00 13.14 O +ATOM 281 CB SER A 427 56.115 83.359 35.226 1.00 14.23 C +ATOM 282 OG SER A 427 56.395 81.974 35.123 1.00 16.58 O +ATOM 283 N THR A 428 57.045 82.672 32.539 1.00 10.10 N +ATOM 284 CA THR A 428 56.934 82.270 31.154 1.00 9.89 C +ATOM 285 C THR A 428 55.486 82.143 30.699 1.00 9.58 C +ATOM 286 O THR A 428 54.625 81.724 31.469 1.00 10.73 O +ATOM 287 CB THR A 428 57.641 80.922 30.950 1.00 7.43 C +ATOM 288 OG1 THR A 428 57.137 79.983 31.908 1.00 8.81 O +ATOM 289 CG2 THR A 428 59.123 81.088 31.164 1.00 7.80 C +ATOM 290 N ALA A 429 55.239 82.473 29.435 1.00 10.07 N +ATOM 291 CA ALA A 429 53.898 82.384 28.872 1.00 12.15 C +ATOM 292 C ALA A 429 53.564 80.983 28.370 1.00 14.59 C +ATOM 293 O ALA A 429 52.389 80.627 28.270 1.00 16.23 O +ATOM 294 CB ALA A 429 53.749 83.381 27.720 1.00 10.07 C +ATOM 295 N GLU A 430 54.587 80.189 28.053 1.00 17.52 N +ATOM 296 CA GLU A 430 54.390 78.840 27.508 1.00 16.86 C +ATOM 297 C GLU A 430 55.124 77.746 28.279 1.00 18.04 C +ATOM 298 O GLU A 430 56.199 77.993 28.840 1.00 16.68 O +ATOM 299 CB GLU A 430 54.848 78.814 26.038 1.00 14.43 C +ATOM 300 N ASP A 431 54.566 76.528 28.237 1.00 17.18 N +ATOM 301 CA ASP A 431 55.146 75.362 28.902 1.00 15.57 C +ATOM 302 C ASP A 431 56.484 75.062 28.274 1.00 13.47 C +ATOM 303 O ASP A 431 56.638 75.174 27.058 1.00 14.51 O +ATOM 304 CB ASP A 431 54.267 74.112 28.726 1.00 19.02 C +ATOM 305 CG ASP A 431 52.948 74.190 29.477 1.00 25.04 C +ATOM 306 OD1 ASP A 431 52.830 74.923 30.474 1.00 23.97 O +ATOM 307 OD2 ASP A 431 51.987 73.521 29.055 1.00 32.17 O +ATOM 308 N ASN A 432 57.462 74.721 29.107 1.00 14.82 N +ATOM 309 CA ASN A 432 58.804 74.371 28.643 1.00 15.76 C +ATOM 310 C ASN A 432 59.527 75.517 27.935 1.00 16.11 C +ATOM 311 O ASN A 432 60.479 75.280 27.185 1.00 16.39 O +ATOM 312 CB ASN A 432 58.721 73.138 27.717 1.00 19.52 C +ATOM 313 CG ASN A 432 60.063 72.478 27.484 1.00 20.42 C +ATOM 314 OD1 ASN A 432 60.890 72.411 28.379 1.00 24.71 O +ATOM 315 ND2 ASN A 432 60.277 71.969 26.280 1.00 21.78 N +ATOM 316 N GLN A 433 59.103 76.757 28.186 1.00 14.05 N +ATOM 317 CA GLN A 433 59.739 77.922 27.550 1.00 12.48 C +ATOM 318 C GLN A 433 61.156 78.027 28.086 1.00 11.79 C +ATOM 319 O GLN A 433 61.354 78.060 29.300 1.00 14.24 O +ATOM 320 CB GLN A 433 58.952 79.198 27.867 1.00 12.34 C +ATOM 321 CG GLN A 433 59.344 80.435 27.040 1.00 13.59 C +ATOM 322 CD GLN A 433 58.410 81.618 27.304 1.00 12.02 C +ATOM 323 OE1 GLN A 433 57.200 81.439 27.424 1.00 11.84 O +ATOM 324 NE2 GLN A 433 58.967 82.822 27.396 1.00 8.54 N +ATOM 325 N SER A 434 62.133 78.126 27.190 1.00 12.10 N +ATOM 326 CA SER A 434 63.534 78.166 27.595 1.00 13.39 C +ATOM 327 C SER A 434 64.153 79.546 27.714 1.00 14.28 C +ATOM 328 O SER A 434 65.289 79.674 28.168 1.00 14.50 O +ATOM 329 CB SER A 434 64.381 77.322 26.649 1.00 13.31 C +ATOM 330 OG SER A 434 64.452 77.915 25.361 1.00 19.35 O +ATOM 331 N ALA A 435 63.433 80.570 27.280 1.00 14.54 N +ATOM 332 CA ALA A 435 63.951 81.936 27.358 1.00 14.68 C +ATOM 333 C ALA A 435 62.812 82.947 27.354 1.00 14.21 C +ATOM 334 O ALA A 435 61.692 82.644 26.912 1.00 10.12 O +ATOM 335 CB ALA A 435 64.900 82.222 26.177 1.00 10.81 C +ATOM 336 N VAL A 436 63.097 84.131 27.895 1.00 11.95 N +ATOM 337 CA VAL A 436 62.139 85.228 27.922 1.00 11.64 C +ATOM 338 C VAL A 436 62.855 86.402 27.284 1.00 11.42 C +ATOM 339 O VAL A 436 64.095 86.500 27.360 1.00 8.50 O +ATOM 340 CB VAL A 436 61.706 85.633 29.372 1.00 9.06 C +ATOM 341 CG1 VAL A 436 60.902 84.522 30.018 1.00 15.67 C +ATOM 342 CG2 VAL A 436 62.909 85.942 30.220 1.00 8.10 C +ATOM 343 N SER A 437 62.098 87.216 26.554 1.00 13.13 N +ATOM 344 CA SER A 437 62.654 88.418 25.924 1.00 14.74 C +ATOM 345 C SER A 437 62.221 89.623 26.766 1.00 13.83 C +ATOM 346 O SER A 437 61.047 89.752 27.135 1.00 12.93 O +ATOM 347 CB SER A 437 62.144 88.563 24.490 1.00 16.34 C +ATOM 348 OG SER A 437 62.450 87.392 23.754 1.00 14.28 O +ATOM 349 N ILE A 438 63.186 90.457 27.127 1.00 15.00 N +ATOM 350 CA ILE A 438 62.916 91.644 27.933 1.00 12.80 C +ATOM 351 C ILE A 438 62.983 92.826 26.984 1.00 12.73 C +ATOM 352 O ILE A 438 64.051 93.158 26.471 1.00 11.25 O +ATOM 353 CB ILE A 438 63.961 91.824 29.054 1.00 12.22 C +ATOM 354 CG1 ILE A 438 63.994 90.585 29.958 1.00 11.06 C +ATOM 355 CG2 ILE A 438 63.633 93.057 29.903 1.00 13.49 C +ATOM 356 CD1 ILE A 438 62.702 90.329 30.723 1.00 13.39 C +ATOM 357 N HIS A 439 61.822 93.390 26.677 1.00 13.43 N +ATOM 358 CA HIS A 439 61.747 94.530 25.775 1.00 14.48 C +ATOM 359 C HIS A 439 61.481 95.766 26.638 1.00 12.92 C +ATOM 360 O HIS A 439 60.375 95.951 27.164 1.00 9.78 O +ATOM 361 CB HIS A 439 60.648 94.302 24.735 1.00 15.94 C +ATOM 362 CG HIS A 439 60.520 95.405 23.727 1.00 24.67 C +ATOM 363 ND1 HIS A 439 59.388 95.583 22.958 1.00 24.89 N +ATOM 364 CD2 HIS A 439 61.385 96.379 23.355 1.00 23.80 C +ATOM 365 CE1 HIS A 439 59.563 96.615 22.152 1.00 24.10 C +ATOM 366 NE2 HIS A 439 60.767 97.115 22.374 1.00 24.13 N +ATOM 367 N VAL A 440 62.523 96.573 26.824 1.00 13.20 N +ATOM 368 CA VAL A 440 62.427 97.786 27.640 1.00 14.26 C +ATOM 369 C VAL A 440 61.654 98.903 26.929 1.00 13.79 C +ATOM 370 O VAL A 440 61.915 99.221 25.766 1.00 11.88 O +ATOM 371 CB VAL A 440 63.824 98.267 28.083 1.00 14.63 C +ATOM 372 CG1 VAL A 440 63.699 99.403 29.104 1.00 8.57 C +ATOM 373 CG2 VAL A 440 64.599 97.096 28.675 1.00 7.93 C +ATOM 374 N LEU A 441 60.725 99.521 27.644 1.00 13.56 N +ATOM 375 CA LEU A 441 59.887 100.550 27.051 1.00 13.65 C +ATOM 376 C LEU A 441 59.816 101.829 27.870 1.00 14.13 C +ATOM 377 O LEU A 441 59.875 101.794 29.105 1.00 13.65 O +ATOM 378 CB LEU A 441 58.460 100.009 26.896 1.00 13.29 C +ATOM 379 CG LEU A 441 58.189 98.693 26.150 1.00 8.24 C +ATOM 380 CD1 LEU A 441 56.842 98.150 26.579 1.00 11.87 C +ATOM 381 CD2 LEU A 441 58.228 98.886 24.660 1.00 6.76 C +ATOM 382 N GLN A 442 59.699 102.956 27.171 1.00 12.71 N +ATOM 383 CA GLN A 442 59.557 104.267 27.811 1.00 13.03 C +ATOM 384 C GLN A 442 58.280 104.877 27.225 1.00 10.54 C +ATOM 385 O GLN A 442 58.120 104.923 26.009 1.00 12.26 O +ATOM 386 CB GLN A 442 60.755 105.176 27.495 1.00 9.71 C +ATOM 387 CG GLN A 442 60.667 106.537 28.177 1.00 15.82 C +ATOM 388 CD GLN A 442 61.711 107.544 27.702 1.00 17.30 C +ATOM 389 OE1 GLN A 442 61.967 107.674 26.502 1.00 18.88 O +ATOM 390 NE2 GLN A 442 62.281 108.293 28.642 1.00 14.70 N +ATOM 391 N GLY A 443 57.353 105.310 28.070 1.00 13.43 N +ATOM 392 CA GLY A 443 56.140 105.914 27.545 1.00 14.05 C +ATOM 393 C GLY A 443 54.951 105.758 28.471 1.00 16.58 C +ATOM 394 O GLY A 443 55.047 105.069 29.494 1.00 16.73 O +ATOM 395 N GLU A 444 53.814 106.329 28.073 1.00 15.05 N +ATOM 396 CA GLU A 444 52.596 106.292 28.892 1.00 17.52 C +ATOM 397 C GLU A 444 51.451 105.506 28.287 1.00 16.68 C +ATOM 398 O GLU A 444 50.338 105.497 28.834 1.00 19.22 O +ATOM 399 CB GLU A 444 52.102 107.718 29.150 1.00 18.82 C +ATOM 400 CG GLU A 444 53.064 108.556 29.941 1.00 16.64 C +ATOM 401 CD GLU A 444 53.346 107.956 31.282 1.00 16.62 C +ATOM 402 OE1 GLU A 444 52.404 107.750 32.067 1.00 25.29 O +ATOM 403 OE2 GLU A 444 54.519 107.701 31.567 1.00 19.25 O +ATOM 404 N ARG A 445 51.707 104.889 27.141 1.00 18.04 N +ATOM 405 CA ARG A 445 50.698 104.104 26.420 1.00 18.94 C +ATOM 406 C ARG A 445 50.529 102.690 26.988 1.00 16.02 C +ATOM 407 O ARG A 445 51.450 102.143 27.591 1.00 12.94 O +ATOM 408 CB ARG A 445 51.073 104.045 24.938 1.00 20.30 C +ATOM 409 CG ARG A 445 51.384 105.417 24.351 1.00 25.36 C +ATOM 410 CD ARG A 445 50.133 106.305 24.221 1.00 26.65 C +ATOM 411 NE ARG A 445 49.486 106.076 22.935 1.00 28.47 N +ATOM 412 CZ ARG A 445 48.235 105.670 22.801 1.00 27.14 C +ATOM 413 NH1 ARG A 445 47.505 105.480 23.876 1.00 31.50 N +ATOM 414 NH2 ARG A 445 47.755 105.352 21.607 1.00 28.78 N +ATOM 415 N LYS A 446 49.336 102.126 26.833 1.00 17.01 N +ATOM 416 CA LYS A 446 49.063 100.785 27.334 1.00 19.65 C +ATOM 417 C LYS A 446 49.576 99.738 26.354 1.00 19.50 C +ATOM 418 O LYS A 446 49.998 98.648 26.753 1.00 17.95 O +ATOM 419 CB LYS A 446 47.574 100.609 27.633 1.00 19.82 C +ATOM 420 CG LYS A 446 47.060 101.622 28.657 1.00 26.33 C +ATOM 421 CD LYS A 446 47.786 101.509 29.998 1.00 31.41 C +ATOM 422 CE LYS A 446 47.709 102.806 30.793 1.00 32.23 C +ATOM 423 NZ LYS A 446 48.514 103.886 30.145 1.00 39.76 N +ATOM 424 N ARG A 447 49.579 100.088 25.074 1.00 19.52 N +ATOM 425 CA ARG A 447 50.090 99.192 24.051 1.00 19.78 C +ATOM 426 C ARG A 447 51.608 99.380 24.011 1.00 19.42 C +ATOM 427 O ARG A 447 52.107 100.496 23.870 1.00 17.44 O +ATOM 428 CB ARG A 447 49.481 99.529 22.689 1.00 21.82 C +ATOM 429 CG ARG A 447 49.502 98.376 21.710 1.00 29.62 C +ATOM 430 CD ARG A 447 48.851 98.730 20.376 1.00 31.19 C +ATOM 431 NE ARG A 447 47.428 99.073 20.472 1.00 30.45 N +ATOM 432 CZ ARG A 447 46.427 98.243 20.178 1.00 30.88 C +ATOM 433 NH1 ARG A 447 46.687 97.001 19.787 1.00 30.02 N +ATOM 434 NH2 ARG A 447 45.168 98.679 20.183 1.00 26.32 N +ATOM 435 N ALA A 448 52.347 98.297 24.206 1.00 17.43 N +ATOM 436 CA ALA A 448 53.798 98.353 24.178 1.00 15.79 C +ATOM 437 C ALA A 448 54.318 98.989 22.889 1.00 16.31 C +ATOM 438 O ALA A 448 55.266 99.771 22.924 1.00 17.69 O +ATOM 439 CB ALA A 448 54.373 96.945 24.329 1.00 16.65 C +ATOM 440 N ALA A 449 53.685 98.666 21.762 1.00 13.73 N +ATOM 441 CA ALA A 449 54.100 99.174 20.457 1.00 16.36 C +ATOM 442 C ALA A 449 54.001 100.697 20.309 1.00 19.16 C +ATOM 443 O ALA A 449 54.694 101.289 19.479 1.00 20.23 O +ATOM 444 CB ALA A 449 53.299 98.484 19.349 1.00 15.52 C +ATOM 445 N ASP A 450 53.144 101.321 21.112 1.00 19.48 N +ATOM 446 CA ASP A 450 52.947 102.766 21.053 1.00 19.98 C +ATOM 447 C ASP A 450 53.927 103.514 21.950 1.00 21.32 C +ATOM 448 O ASP A 450 53.852 104.736 22.095 1.00 23.98 O +ATOM 449 CB ASP A 450 51.505 103.105 21.450 1.00 19.13 C +ATOM 450 CG ASP A 450 50.485 102.534 20.485 1.00 18.79 C +ATOM 451 OD1 ASP A 450 50.839 102.321 19.311 1.00 18.21 O +ATOM 452 OD2 ASP A 450 49.321 102.306 20.888 1.00 20.85 O +ATOM 453 N ASN A 451 54.852 102.780 22.552 1.00 18.41 N +ATOM 454 CA ASN A 451 55.817 103.387 23.444 1.00 16.55 C +ATOM 455 C ASN A 451 57.175 103.406 22.794 1.00 13.65 C +ATOM 456 O ASN A 451 57.362 102.834 21.729 1.00 14.21 O +ATOM 457 CB ASN A 451 55.862 102.654 24.790 1.00 14.56 C +ATOM 458 CG ASN A 451 54.583 102.831 25.585 1.00 19.32 C +ATOM 459 OD1 ASN A 451 54.323 103.904 26.125 1.00 15.66 O +ATOM 460 ND2 ASN A 451 53.758 101.790 25.631 1.00 18.15 N +ATOM 461 N LYS A 452 58.103 104.127 23.404 1.00 14.23 N +ATOM 462 CA LYS A 452 59.449 104.221 22.875 1.00 14.44 C +ATOM 463 C LYS A 452 60.241 102.995 23.306 1.00 15.79 C +ATOM 464 O LYS A 452 60.340 102.686 24.490 1.00 14.96 O +ATOM 465 CB LYS A 452 60.116 105.492 23.372 1.00 11.04 C +ATOM 466 CG LYS A 452 61.612 105.564 23.157 1.00 17.41 C +ATOM 467 CD LYS A 452 61.979 105.577 21.685 1.00 22.69 C +ATOM 468 CE LYS A 452 63.461 105.876 21.496 1.00 22.34 C +ATOM 469 NZ LYS A 452 63.803 105.823 20.057 1.00 24.57 N +ATOM 470 N SER A 453 60.778 102.277 22.333 1.00 18.15 N +ATOM 471 CA SER A 453 61.564 101.096 22.638 1.00 17.53 C +ATOM 472 C SER A 453 62.982 101.507 22.989 1.00 16.09 C +ATOM 473 O SER A 453 63.659 102.170 22.199 1.00 19.51 O +ATOM 474 CB SER A 453 61.572 100.150 21.449 1.00 16.75 C +ATOM 475 OG SER A 453 62.535 99.134 21.652 1.00 24.36 O +ATOM 476 N LEU A 454 63.431 101.146 24.182 1.00 14.22 N +ATOM 477 CA LEU A 454 64.786 101.487 24.592 1.00 14.90 C +ATOM 478 C LEU A 454 65.785 100.387 24.259 1.00 14.80 C +ATOM 479 O LEU A 454 66.993 100.601 24.332 1.00 16.22 O +ATOM 480 CB LEU A 454 64.831 101.820 26.083 1.00 14.89 C +ATOM 481 CG LEU A 454 64.027 103.063 26.493 1.00 17.20 C +ATOM 482 CD1 LEU A 454 63.992 103.197 28.016 1.00 10.63 C +ATOM 483 CD2 LEU A 454 64.633 104.304 25.856 1.00 11.70 C +ATOM 484 N GLY A 455 65.276 99.219 23.879 1.00 14.73 N +ATOM 485 CA GLY A 455 66.133 98.093 23.540 1.00 14.05 C +ATOM 486 C GLY A 455 65.555 96.790 24.078 1.00 15.34 C +ATOM 487 O GLY A 455 64.476 96.786 24.713 1.00 13.36 O +ATOM 488 N GLN A 456 66.229 95.678 23.784 1.00 12.93 N +ATOM 489 CA GLN A 456 65.789 94.372 24.270 1.00 12.80 C +ATOM 490 C GLN A 456 66.929 93.396 24.337 1.00 13.30 C +ATOM 491 O GLN A 456 67.979 93.599 23.712 1.00 12.62 O +ATOM 492 CB GLN A 456 64.635 93.793 23.437 1.00 14.53 C +ATOM 493 CG GLN A 456 64.971 93.109 22.114 1.00 23.29 C +ATOM 494 CD GLN A 456 63.703 92.589 21.426 1.00 29.80 C +ATOM 495 OE1 GLN A 456 62.597 92.739 21.953 1.00 34.08 O +ATOM 496 NE2 GLN A 456 63.855 91.989 20.257 1.00 29.06 N +ATOM 497 N PHE A 457 66.743 92.368 25.153 1.00 14.97 N +ATOM 498 CA PHE A 457 67.742 91.309 25.329 1.00 13.65 C +ATOM 499 C PHE A 457 66.997 90.070 25.825 1.00 13.62 C +ATOM 500 O PHE A 457 65.842 90.160 26.274 1.00 12.08 O +ATOM 501 CB PHE A 457 68.825 91.735 26.337 1.00 11.87 C +ATOM 502 CG PHE A 457 68.316 91.909 27.742 1.00 8.91 C +ATOM 503 CD1 PHE A 457 67.640 93.070 28.115 1.00 12.90 C +ATOM 504 CD2 PHE A 457 68.489 90.899 28.691 1.00 8.56 C +ATOM 505 CE1 PHE A 457 67.134 93.223 29.423 1.00 11.62 C +ATOM 506 CE2 PHE A 457 67.994 91.034 29.986 1.00 8.11 C +ATOM 507 CZ PHE A 457 67.314 92.200 30.358 1.00 13.83 C +ATOM 508 N ASN A 458 67.645 88.918 25.732 1.00 14.19 N +ATOM 509 CA ASN A 458 67.024 87.667 26.165 1.00 14.76 C +ATOM 510 C ASN A 458 67.722 87.094 27.383 1.00 11.69 C +ATOM 511 O ASN A 458 68.898 87.383 27.640 1.00 9.44 O +ATOM 512 CB ASN A 458 67.137 86.581 25.078 1.00 15.86 C +ATOM 513 CG ASN A 458 66.479 86.963 23.779 1.00 19.81 C +ATOM 514 OD1 ASN A 458 67.007 86.673 22.704 1.00 27.44 O +ATOM 515 ND2 ASN A 458 65.319 87.584 23.854 1.00 22.23 N +ATOM 516 N LEU A 459 66.972 86.309 28.146 1.00 10.65 N +ATOM 517 CA LEU A 459 67.527 85.580 29.277 1.00 11.81 C +ATOM 518 C LEU A 459 67.174 84.131 28.891 1.00 12.42 C +ATOM 519 O LEU A 459 65.999 83.826 28.691 1.00 9.59 O +ATOM 520 CB LEU A 459 66.846 85.945 30.605 1.00 11.29 C +ATOM 521 CG LEU A 459 67.260 85.016 31.768 1.00 10.65 C +ATOM 522 CD1 LEU A 459 68.761 85.094 31.999 1.00 11.16 C +ATOM 523 CD2 LEU A 459 66.503 85.336 33.039 1.00 6.22 C +ATOM 524 N ASP A 460 68.180 83.287 28.661 1.00 14.64 N +ATOM 525 CA ASP A 460 67.912 81.892 28.309 1.00 18.46 C +ATOM 526 C ASP A 460 68.342 80.926 29.426 1.00 18.08 C +ATOM 527 O ASP A 460 68.667 81.349 30.546 1.00 18.20 O +ATOM 528 CB ASP A 460 68.523 81.516 26.925 1.00 22.97 C +ATOM 529 CG ASP A 460 70.047 81.349 26.947 1.00 28.32 C +ATOM 530 OD1 ASP A 460 70.686 81.610 27.988 1.00 35.64 O +ATOM 531 OD2 ASP A 460 70.625 80.929 25.910 1.00 31.91 O +ATOM 532 N GLY A 461 68.247 79.632 29.157 1.00 17.48 N +ATOM 533 CA GLY A 461 68.633 78.640 30.149 1.00 14.64 C +ATOM 534 C GLY A 461 67.545 78.300 31.153 1.00 14.37 C +ATOM 535 O GLY A 461 67.823 77.658 32.173 1.00 13.00 O +ATOM 536 N ILE A 462 66.314 78.745 30.897 1.00 11.24 N +ATOM 537 CA ILE A 462 65.219 78.468 31.805 1.00 9.81 C +ATOM 538 C ILE A 462 64.905 76.972 31.656 1.00 14.99 C +ATOM 539 O ILE A 462 64.709 76.476 30.545 1.00 13.71 O +ATOM 540 CB ILE A 462 63.991 79.350 31.487 1.00 10.90 C +ATOM 541 CG1 ILE A 462 64.380 80.833 31.581 1.00 7.22 C +ATOM 542 CG2 ILE A 462 62.855 79.086 32.476 1.00 5.99 C +ATOM 543 CD1 ILE A 462 63.321 81.764 31.036 1.00 9.22 C +ATOM 544 N ASN A 463 64.951 76.254 32.775 1.00 15.96 N +ATOM 545 CA ASN A 463 64.709 74.811 32.799 1.00 16.40 C +ATOM 546 C ASN A 463 63.254 74.485 32.560 1.00 15.65 C +ATOM 547 O ASN A 463 62.377 75.279 32.905 1.00 16.06 O +ATOM 548 CB ASN A 463 65.158 74.215 34.142 1.00 15.65 C +ATOM 549 CG ASN A 463 66.664 74.314 34.354 1.00 17.94 C +ATOM 550 OD1 ASN A 463 67.121 74.739 35.410 1.00 24.45 O +ATOM 551 ND2 ASN A 463 67.438 73.951 33.340 1.00 11.62 N +ATOM 552 N PRO A 464 62.971 73.297 31.985 1.00 17.97 N +ATOM 553 CA PRO A 464 61.604 72.848 31.693 1.00 16.55 C +ATOM 554 C PRO A 464 60.667 72.951 32.888 1.00 15.79 C +ATOM 555 O PRO A 464 60.966 72.466 33.980 1.00 13.53 O +ATOM 556 CB PRO A 464 61.804 71.400 31.227 1.00 16.73 C +ATOM 557 CG PRO A 464 63.151 71.016 31.789 1.00 17.77 C +ATOM 558 CD PRO A 464 63.945 72.265 31.589 1.00 16.44 C +ATOM 559 N ALA A 465 59.538 73.621 32.675 1.00 15.68 N +ATOM 560 CA ALA A 465 58.559 73.831 33.736 1.00 13.01 C +ATOM 561 C ALA A 465 57.234 74.257 33.153 1.00 11.36 C +ATOM 562 O ALA A 465 57.167 74.726 32.013 1.00 11.74 O +ATOM 563 CB ALA A 465 59.048 74.910 34.701 1.00 12.79 C +ATOM 564 N PRO A 466 56.145 74.023 33.890 1.00 9.53 N +ATOM 565 CA PRO A 466 54.845 74.429 33.375 1.00 10.46 C +ATOM 566 C PRO A 466 54.871 75.952 33.215 1.00 13.60 C +ATOM 567 O PRO A 466 55.627 76.643 33.900 1.00 15.01 O +ATOM 568 CB PRO A 466 53.897 74.027 34.502 1.00 10.38 C +ATOM 569 CG PRO A 466 54.561 72.841 35.092 1.00 10.19 C +ATOM 570 CD PRO A 466 56.002 73.249 35.138 1.00 11.09 C +ATOM 571 N ARG A 467 54.061 76.472 32.310 1.00 11.58 N +ATOM 572 CA ARG A 467 53.988 77.909 32.098 1.00 14.67 C +ATOM 573 C ARG A 467 53.558 78.601 33.405 1.00 14.39 C +ATOM 574 O ARG A 467 52.734 78.067 34.168 1.00 12.28 O +ATOM 575 CB ARG A 467 53.007 78.201 30.950 1.00 15.27 C +ATOM 576 CG ARG A 467 52.027 79.319 31.186 1.00 26.52 C +ATOM 577 CD ARG A 467 50.714 78.794 31.708 1.00 32.97 C +ATOM 578 NE ARG A 467 49.671 79.819 31.745 1.00 38.01 N +ATOM 579 CZ ARG A 467 49.172 80.440 30.676 1.00 39.71 C +ATOM 580 NH1 ARG A 467 49.618 80.168 29.453 1.00 40.17 N +ATOM 581 NH2 ARG A 467 48.193 81.318 30.830 1.00 43.12 N +ATOM 582 N GLY A 468 54.154 79.754 33.691 1.00 12.30 N +ATOM 583 CA GLY A 468 53.780 80.487 34.886 1.00 13.22 C +ATOM 584 C GLY A 468 54.484 80.068 36.161 1.00 13.24 C +ATOM 585 O GLY A 468 54.252 80.643 37.226 1.00 16.18 O +ATOM 586 N MET A 469 55.357 79.074 36.070 1.00 13.95 N +ATOM 587 CA MET A 469 56.066 78.613 37.248 1.00 9.80 C +ATOM 588 C MET A 469 57.419 79.270 37.432 1.00 7.30 C +ATOM 589 O MET A 469 57.776 79.628 38.560 1.00 11.24 O +ATOM 590 CB MET A 469 56.210 77.090 37.235 1.00 14.57 C +ATOM 591 CG MET A 469 54.886 76.349 37.252 1.00 11.74 C +ATOM 592 SD MET A 469 53.964 76.624 38.773 1.00 16.63 S +ATOM 593 CE MET A 469 55.032 75.788 40.004 1.00 16.22 C +ATOM 594 N PRO A 470 58.197 79.451 36.344 1.00 6.43 N +ATOM 595 CA PRO A 470 59.512 80.084 36.498 1.00 6.36 C +ATOM 596 C PRO A 470 59.396 81.471 37.126 1.00 7.96 C +ATOM 597 O PRO A 470 58.376 82.144 36.964 1.00 8.42 O +ATOM 598 CB PRO A 470 60.020 80.182 35.058 1.00 2.01 C +ATOM 599 CG PRO A 470 59.389 79.016 34.407 1.00 6.74 C +ATOM 600 CD PRO A 470 57.981 79.049 34.942 1.00 2.87 C +ATOM 601 N GLN A 471 60.427 81.878 37.854 1.00 8.89 N +ATOM 602 CA GLN A 471 60.474 83.192 38.501 1.00 9.20 C +ATOM 603 C GLN A 471 61.597 84.033 37.899 1.00 8.16 C +ATOM 604 O GLN A 471 62.773 83.866 38.237 1.00 10.02 O +ATOM 605 CB GLN A 471 60.717 83.039 39.995 1.00 9.60 C +ATOM 606 CG GLN A 471 59.567 82.423 40.734 1.00 10.12 C +ATOM 607 CD GLN A 471 59.960 82.060 42.130 1.00 13.38 C +ATOM 608 OE1 GLN A 471 60.435 82.909 42.887 1.00 11.80 O +ATOM 609 NE2 GLN A 471 59.823 80.787 42.473 1.00 13.04 N +ATOM 610 N ILE A 472 61.221 84.941 37.015 1.00 5.99 N +ATOM 611 CA ILE A 472 62.178 85.798 36.347 1.00 8.12 C +ATOM 612 C ILE A 472 62.032 87.165 36.977 1.00 10.61 C +ATOM 613 O ILE A 472 61.027 87.849 36.766 1.00 10.65 O +ATOM 614 CB ILE A 472 61.872 85.907 34.830 1.00 9.37 C +ATOM 615 CG1 ILE A 472 61.720 84.507 34.197 1.00 10.81 C +ATOM 616 CG2 ILE A 472 62.947 86.719 34.146 1.00 2.00 C +ATOM 617 CD1 ILE A 472 62.913 83.562 34.408 1.00 5.14 C +ATOM 618 N GLU A 473 62.992 87.524 37.820 1.00 10.16 N +ATOM 619 CA GLU A 473 62.950 88.805 38.495 1.00 8.64 C +ATOM 620 C GLU A 473 63.565 89.842 37.582 1.00 10.86 C +ATOM 621 O GLU A 473 64.688 89.655 37.091 1.00 8.36 O +ATOM 622 CB GLU A 473 63.712 88.730 39.805 1.00 7.22 C +ATOM 623 CG GLU A 473 63.725 90.015 40.579 1.00 14.90 C +ATOM 624 CD GLU A 473 64.629 89.940 41.783 1.00 19.59 C +ATOM 625 OE1 GLU A 473 65.819 89.581 41.620 1.00 25.85 O +ATOM 626 OE2 GLU A 473 64.144 90.224 42.894 1.00 26.41 O +ATOM 627 N VAL A 474 62.793 90.890 37.293 1.00 10.41 N +ATOM 628 CA VAL A 474 63.241 91.976 36.432 1.00 7.34 C +ATOM 629 C VAL A 474 63.401 93.199 37.308 1.00 11.85 C +ATOM 630 O VAL A 474 62.461 93.599 37.994 1.00 13.14 O +ATOM 631 CB VAL A 474 62.223 92.280 35.335 1.00 8.66 C +ATOM 632 CG1 VAL A 474 62.700 93.465 34.495 1.00 9.00 C +ATOM 633 CG2 VAL A 474 62.004 91.045 34.451 1.00 9.49 C +ATOM 634 N THR A 475 64.581 93.807 37.255 1.00 15.60 N +ATOM 635 CA THR A 475 64.896 94.989 38.053 1.00 14.35 C +ATOM 636 C THR A 475 65.283 96.182 37.177 1.00 15.41 C +ATOM 637 O THR A 475 66.068 96.037 36.233 1.00 13.92 O +ATOM 638 CB THR A 475 66.087 94.685 38.989 1.00 16.07 C +ATOM 639 OG1 THR A 475 65.759 93.586 39.843 1.00 13.37 O +ATOM 640 CG2 THR A 475 66.445 95.896 39.839 1.00 20.82 C +ATOM 641 N PHE A 476 64.691 97.339 37.460 1.00 12.42 N +ATOM 642 CA PHE A 476 65.006 98.580 36.758 1.00 13.77 C +ATOM 643 C PHE A 476 65.728 99.423 37.814 1.00 16.87 C +ATOM 644 O PHE A 476 65.172 99.702 38.886 1.00 13.02 O +ATOM 645 CB PHE A 476 63.732 99.306 36.304 1.00 14.67 C +ATOM 646 CG PHE A 476 63.227 98.882 34.945 1.00 12.91 C +ATOM 647 CD1 PHE A 476 63.041 97.541 34.635 1.00 10.02 C +ATOM 648 CD2 PHE A 476 62.915 99.837 33.985 1.00 12.28 C +ATOM 649 CE1 PHE A 476 62.550 97.158 33.383 1.00 11.60 C +ATOM 650 CE2 PHE A 476 62.424 99.466 32.733 1.00 11.44 C +ATOM 651 CZ PHE A 476 62.243 98.122 32.433 1.00 9.27 C +ATOM 652 N ASP A 477 66.963 99.810 37.517 1.00 18.69 N +ATOM 653 CA ASP A 477 67.772 100.582 38.456 1.00 22.47 C +ATOM 654 C ASP A 477 68.377 101.817 37.801 1.00 21.82 C +ATOM 655 O ASP A 477 69.232 101.693 36.918 1.00 20.46 O +ATOM 656 CB ASP A 477 68.896 99.688 38.991 1.00 26.01 C +ATOM 657 CG ASP A 477 69.900 100.443 39.837 1.00 30.07 C +ATOM 658 OD1 ASP A 477 69.486 101.141 40.778 1.00 30.49 O +ATOM 659 OD2 ASP A 477 71.113 100.325 39.566 1.00 36.36 O +ATOM 660 N ILE A 478 67.896 102.999 38.184 1.00 19.59 N +ATOM 661 CA ILE A 478 68.428 104.246 37.623 1.00 18.97 C +ATOM 662 C ILE A 478 69.321 104.879 38.677 1.00 19.77 C +ATOM 663 O ILE A 478 68.871 105.142 39.800 1.00 19.45 O +ATOM 664 CB ILE A 478 67.312 105.246 37.215 1.00 18.41 C +ATOM 665 CG1 ILE A 478 66.319 104.566 36.274 1.00 18.51 C +ATOM 666 CG2 ILE A 478 67.930 106.427 36.475 1.00 12.69 C +ATOM 667 CD1 ILE A 478 65.093 105.396 35.945 1.00 21.42 C +ATOM 668 N ASP A 479 70.587 105.086 38.328 1.00 20.34 N +ATOM 669 CA ASP A 479 71.556 105.659 39.253 1.00 20.88 C +ATOM 670 C ASP A 479 71.618 107.187 39.212 1.00 19.84 C +ATOM 671 O ASP A 479 70.958 107.817 38.399 1.00 20.02 O +ATOM 672 CB ASP A 479 72.944 105.063 38.996 1.00 18.94 C +ATOM 673 CG ASP A 479 73.431 105.290 37.574 1.00 21.82 C +ATOM 674 OD1 ASP A 479 72.894 106.174 36.872 1.00 26.62 O +ATOM 675 OD2 ASP A 479 74.367 104.585 37.156 1.00 18.76 O +ATOM 676 N ALA A 480 72.452 107.761 40.071 1.00 22.83 N +ATOM 677 CA ALA A 480 72.628 109.212 40.167 1.00 24.90 C +ATOM 678 C ALA A 480 72.970 109.864 38.833 1.00 26.79 C +ATOM 679 O ALA A 480 72.529 110.981 38.560 1.00 27.24 O +ATOM 680 CB ALA A 480 73.698 109.542 41.194 1.00 24.16 C +ATOM 681 N ASP A 481 73.747 109.165 38.003 1.00 26.14 N +ATOM 682 CA ASP A 481 74.133 109.680 36.691 1.00 24.86 C +ATOM 683 C ASP A 481 72.981 109.616 35.685 1.00 24.40 C +ATOM 684 O ASP A 481 73.103 110.109 34.561 1.00 24.03 O +ATOM 685 CB ASP A 481 75.319 108.894 36.133 1.00 25.96 C +ATOM 686 CG ASP A 481 76.555 109.006 36.994 1.00 29.98 C +ATOM 687 OD1 ASP A 481 76.743 110.048 37.659 1.00 30.46 O +ATOM 688 OD2 ASP A 481 77.356 108.050 36.990 1.00 32.22 O +ATOM 689 N GLY A 482 71.876 108.985 36.071 1.00 23.05 N +ATOM 690 CA GLY A 482 70.736 108.878 35.175 1.00 20.03 C +ATOM 691 C GLY A 482 70.788 107.705 34.206 1.00 16.32 C +ATOM 692 O GLY A 482 70.020 107.659 33.239 1.00 18.11 O +ATOM 693 N ILE A 483 71.715 106.782 34.438 1.00 15.92 N +ATOM 694 CA ILE A 483 71.871 105.583 33.607 1.00 14.59 C +ATOM 695 C ILE A 483 70.904 104.491 34.106 1.00 15.14 C +ATOM 696 O ILE A 483 70.839 104.216 35.305 1.00 16.12 O +ATOM 697 CB ILE A 483 73.331 105.045 33.686 1.00 14.84 C +ATOM 698 CG1 ILE A 483 74.308 106.098 33.157 1.00 13.34 C +ATOM 699 CG2 ILE A 483 73.485 103.762 32.855 1.00 13.31 C +ATOM 700 CD1 ILE A 483 75.706 105.940 33.682 1.00 12.87 C +ATOM 701 N LEU A 484 70.127 103.914 33.192 1.00 14.92 N +ATOM 702 CA LEU A 484 69.172 102.861 33.535 1.00 15.98 C +ATOM 703 C LEU A 484 69.782 101.474 33.324 1.00 14.99 C +ATOM 704 O LEU A 484 70.229 101.140 32.221 1.00 14.72 O +ATOM 705 CB LEU A 484 67.890 102.982 32.690 1.00 12.65 C +ATOM 706 CG LEU A 484 66.842 101.847 32.788 1.00 7.97 C +ATOM 707 CD1 LEU A 484 66.310 101.700 34.192 1.00 4.68 C +ATOM 708 CD2 LEU A 484 65.702 102.101 31.828 1.00 3.80 C +ATOM 709 N HIS A 485 69.804 100.684 34.387 1.00 15.17 N +ATOM 710 CA HIS A 485 70.333 99.323 34.342 1.00 15.17 C +ATOM 711 C HIS A 485 69.158 98.348 34.501 1.00 13.77 C +ATOM 712 O HIS A 485 68.480 98.356 35.538 1.00 13.48 O +ATOM 713 CB HIS A 485 71.339 99.122 35.483 1.00 15.73 C +ATOM 714 CG HIS A 485 72.443 100.139 35.502 1.00 21.24 C +ATOM 715 ND1 HIS A 485 73.679 99.908 34.934 1.00 19.68 N +ATOM 716 CD2 HIS A 485 72.501 101.387 36.032 1.00 21.32 C +ATOM 717 CE1 HIS A 485 74.450 100.967 35.110 1.00 19.75 C +ATOM 718 NE2 HIS A 485 73.760 101.879 35.773 1.00 19.65 N +ATOM 719 N VAL A 486 68.846 97.590 33.450 1.00 11.85 N +ATOM 720 CA VAL A 486 67.745 96.618 33.521 1.00 11.77 C +ATOM 721 C VAL A 486 68.301 95.199 33.558 1.00 13.52 C +ATOM 722 O VAL A 486 69.104 94.826 32.696 1.00 12.86 O +ATOM 723 CB VAL A 486 66.784 96.715 32.311 1.00 12.64 C +ATOM 724 CG1 VAL A 486 65.697 95.617 32.411 1.00 11.96 C +ATOM 725 CG2 VAL A 486 66.123 98.093 32.256 1.00 10.30 C +ATOM 726 N SER A 487 67.891 94.418 34.554 1.00 13.56 N +ATOM 727 CA SER A 487 68.356 93.045 34.688 1.00 13.63 C +ATOM 728 C SER A 487 67.209 92.045 34.815 1.00 12.44 C +ATOM 729 O SER A 487 66.109 92.399 35.283 1.00 10.32 O +ATOM 730 CB SER A 487 69.287 92.910 35.894 1.00 13.74 C +ATOM 731 OG SER A 487 68.581 92.984 37.114 1.00 21.07 O +ATOM 732 N ALA A 488 67.457 90.825 34.339 1.00 8.16 N +ATOM 733 CA ALA A 488 66.487 89.727 34.408 1.00 7.91 C +ATOM 734 C ALA A 488 67.249 88.552 35.007 1.00 8.58 C +ATOM 735 O ALA A 488 68.328 88.192 34.527 1.00 4.81 O +ATOM 736 CB ALA A 488 65.957 89.365 33.025 1.00 10.66 C +ATOM 737 N LYS A 489 66.702 87.989 36.075 1.00 8.42 N +ATOM 738 CA LYS A 489 67.337 86.883 36.759 1.00 12.32 C +ATOM 739 C LYS A 489 66.364 85.739 37.007 1.00 11.01 C +ATOM 740 O LYS A 489 65.258 85.932 37.514 1.00 9.21 O +ATOM 741 CB LYS A 489 67.942 87.362 38.094 1.00 14.53 C +ATOM 742 CG LYS A 489 68.610 86.265 38.916 1.00 16.80 C +ATOM 743 CD LYS A 489 68.954 86.724 40.334 1.00 19.07 C +ATOM 744 CE LYS A 489 70.126 87.694 40.331 1.00 25.36 C +ATOM 745 NZ LYS A 489 70.574 88.097 41.703 1.00 28.89 N +ATOM 746 N ASP A 490 66.802 84.547 36.621 1.00 13.64 N +ATOM 747 CA ASP A 490 66.054 83.311 36.798 1.00 9.13 C +ATOM 748 C ASP A 490 66.400 82.856 38.220 1.00 10.93 C +ATOM 749 O ASP A 490 67.553 82.516 38.514 1.00 10.73 O +ATOM 750 CB ASP A 490 66.551 82.284 35.773 1.00 11.04 C +ATOM 751 CG ASP A 490 65.825 80.956 35.858 1.00 11.18 C +ATOM 752 OD1 ASP A 490 65.365 80.547 36.946 1.00 14.69 O +ATOM 753 OD2 ASP A 490 65.737 80.292 34.817 1.00 12.26 O +ATOM 754 N LYS A 491 65.410 82.844 39.100 1.00 8.67 N +ATOM 755 CA LYS A 491 65.653 82.464 40.475 1.00 12.93 C +ATOM 756 C LYS A 491 66.023 80.985 40.695 1.00 14.76 C +ATOM 757 O LYS A 491 66.626 80.639 41.706 1.00 13.75 O +ATOM 758 CB LYS A 491 64.463 82.874 41.346 1.00 18.59 C +ATOM 759 CG LYS A 491 64.299 84.388 41.511 1.00 19.61 C +ATOM 760 CD LYS A 491 63.313 84.701 42.635 1.00 28.45 C +ATOM 761 CE LYS A 491 63.119 86.198 42.831 1.00 29.16 C +ATOM 762 NZ LYS A 491 62.432 86.509 44.122 1.00 25.47 N +ATOM 763 N ASN A 492 65.650 80.112 39.768 1.00 17.50 N +ATOM 764 CA ASN A 492 65.977 78.690 39.896 1.00 19.40 C +ATOM 765 C ASN A 492 67.449 78.462 39.578 1.00 20.79 C +ATOM 766 O ASN A 492 68.177 77.863 40.367 1.00 19.46 O +ATOM 767 CB ASN A 492 65.115 77.818 38.961 1.00 15.11 C +ATOM 768 CG ASN A 492 65.778 76.465 38.635 1.00 20.28 C +ATOM 769 OD1 ASN A 492 65.884 75.581 39.491 1.00 20.97 O +ATOM 770 ND2 ASN A 492 66.250 76.319 37.404 1.00 14.67 N +ATOM 771 N SER A 493 67.880 78.963 38.423 1.00 23.22 N +ATOM 772 CA SER A 493 69.249 78.787 37.964 1.00 24.63 C +ATOM 773 C SER A 493 70.219 79.870 38.378 1.00 24.93 C +ATOM 774 O SER A 493 71.431 79.672 38.328 1.00 27.46 O +ATOM 775 CB SER A 493 69.263 78.644 36.447 1.00 27.73 C +ATOM 776 OG SER A 493 68.571 79.720 35.845 1.00 34.02 O +ATOM 777 N GLY A 494 69.697 81.019 38.777 1.00 22.99 N +ATOM 778 CA GLY A 494 70.564 82.109 39.174 1.00 19.82 C +ATOM 779 C GLY A 494 71.187 82.834 37.988 1.00 19.85 C +ATOM 780 O GLY A 494 72.002 83.728 38.174 1.00 21.97 O +ATOM 781 N LYS A 495 70.836 82.451 36.767 1.00 17.96 N +ATOM 782 CA LYS A 495 71.393 83.115 35.600 1.00 18.31 C +ATOM 783 C LYS A 495 70.795 84.520 35.511 1.00 17.17 C +ATOM 784 O LYS A 495 69.678 84.753 35.977 1.00 13.63 O +ATOM 785 CB LYS A 495 71.079 82.328 34.335 1.00 19.98 C +ATOM 786 CG LYS A 495 71.951 81.104 34.124 1.00 27.41 C +ATOM 787 CD LYS A 495 71.598 80.404 32.822 1.00 29.29 C +ATOM 788 CE LYS A 495 72.654 79.368 32.444 1.00 34.97 C +ATOM 789 NZ LYS A 495 72.173 78.415 31.395 1.00 35.82 N +ATOM 790 N GLU A 496 71.553 85.452 34.939 1.00 17.01 N +ATOM 791 CA GLU A 496 71.109 86.841 34.794 1.00 16.72 C +ATOM 792 C GLU A 496 71.662 87.462 33.526 1.00 14.22 C +ATOM 793 O GLU A 496 72.761 87.130 33.079 1.00 13.39 O +ATOM 794 CB GLU A 496 71.568 87.683 35.993 1.00 18.97 C +ATOM 795 CG GLU A 496 71.193 89.165 35.896 1.00 23.03 C +ATOM 796 CD GLU A 496 71.872 90.017 36.943 1.00 23.18 C +ATOM 797 OE1 GLU A 496 72.999 90.475 36.694 1.00 30.54 O +ATOM 798 OE2 GLU A 496 71.291 90.253 38.011 1.00 24.92 O +ATOM 799 N GLN A 497 70.867 88.334 32.924 1.00 13.08 N +ATOM 800 CA GLN A 497 71.256 89.058 31.719 1.00 11.76 C +ATOM 801 C GLN A 497 70.858 90.501 31.956 1.00 8.51 C +ATOM 802 O GLN A 497 69.843 90.780 32.598 1.00 5.20 O +ATOM 803 CB GLN A 497 70.582 88.498 30.467 1.00 10.18 C +ATOM 804 CG GLN A 497 71.297 87.287 29.885 1.00 18.27 C +ATOM 805 CD GLN A 497 72.736 87.597 29.459 1.00 21.11 C +ATOM 806 OE1 GLN A 497 73.043 88.705 29.024 1.00 23.51 O +ATOM 807 NE2 GLN A 497 73.617 86.620 29.597 1.00 20.23 N +ATOM 808 N LYS A 498 71.685 91.417 31.470 1.00 13.59 N +ATOM 809 CA LYS A 498 71.447 92.839 31.669 1.00 13.39 C +ATOM 810 C LYS A 498 71.565 93.670 30.411 1.00 13.34 C +ATOM 811 O LYS A 498 72.190 93.256 29.425 1.00 11.28 O +ATOM 812 CB LYS A 498 72.476 93.397 32.667 1.00 12.51 C +ATOM 813 CG LYS A 498 72.373 92.892 34.090 1.00 13.84 C +ATOM 814 CD LYS A 498 73.587 93.308 34.905 1.00 18.86 C +ATOM 815 CE LYS A 498 73.620 94.823 35.138 1.00 26.55 C +ATOM 816 NZ LYS A 498 74.862 95.297 35.856 1.00 25.10 N +ATOM 817 N ILE A 499 70.938 94.844 30.457 1.00 13.86 N +ATOM 818 CA ILE A 499 71.045 95.833 29.391 1.00 13.88 C +ATOM 819 C ILE A 499 71.201 97.173 30.106 1.00 15.33 C +ATOM 820 O ILE A 499 70.588 97.415 31.156 1.00 11.89 O +ATOM 821 CB ILE A 499 69.846 95.861 28.413 1.00 14.18 C +ATOM 822 CG1 ILE A 499 70.166 96.802 27.240 1.00 7.28 C +ATOM 823 CG2 ILE A 499 68.547 96.249 29.137 1.00 15.59 C +ATOM 824 CD1 ILE A 499 69.145 96.727 26.070 1.00 4.44 C +ATOM 825 N THR A 500 72.116 97.990 29.603 1.00 16.68 N +ATOM 826 CA THR A 500 72.361 99.286 30.198 1.00 15.95 C +ATOM 827 C THR A 500 71.986 100.347 29.167 1.00 17.18 C +ATOM 828 O THR A 500 72.340 100.231 27.982 1.00 15.59 O +ATOM 829 CB THR A 500 73.814 99.401 30.646 1.00 16.64 C +ATOM 830 OG1 THR A 500 74.091 98.342 31.567 1.00 12.58 O +ATOM 831 CG2 THR A 500 74.049 100.732 31.352 1.00 16.76 C +ATOM 832 N ILE A 501 71.202 101.331 29.609 1.00 13.94 N +ATOM 833 CA ILE A 501 70.720 102.391 28.738 1.00 14.16 C +ATOM 834 C ILE A 501 71.192 103.778 29.206 1.00 14.76 C +ATOM 835 O ILE A 501 70.867 104.222 30.302 1.00 9.96 O +ATOM 836 CB ILE A 501 69.172 102.319 28.662 1.00 15.23 C +ATOM 837 CG1 ILE A 501 68.751 100.989 28.018 1.00 16.69 C +ATOM 838 CG2 ILE A 501 68.615 103.482 27.885 1.00 14.88 C +ATOM 839 CD1 ILE A 501 67.352 100.552 28.342 1.00 18.46 C +ATOM 840 N LYS A 502 71.994 104.427 28.371 1.00 16.89 N +ATOM 841 CA LYS A 502 72.532 105.760 28.658 1.00 22.06 C +ATOM 842 C LYS A 502 71.405 106.735 28.999 1.00 23.27 C +ATOM 843 O LYS A 502 70.312 106.649 28.430 1.00 19.42 O +ATOM 844 CB LYS A 502 73.276 106.313 27.431 1.00 22.06 C +ATOM 845 CG LYS A 502 74.526 105.569 27.042 1.00 23.88 C +ATOM 846 CD LYS A 502 75.168 106.219 25.840 1.00 27.25 C +ATOM 847 CE LYS A 502 74.219 106.267 24.651 1.00 31.81 C +ATOM 848 NZ LYS A 502 74.702 107.221 23.601 1.00 37.96 N +ATOM 849 N ALA A 503 71.722 107.717 29.846 1.00 24.51 N +ATOM 850 CA ALA A 503 70.761 108.731 30.281 1.00 25.70 C +ATOM 851 C ALA A 503 70.206 109.595 29.146 1.00 26.15 C +ATOM 852 O ALA A 503 69.131 110.194 29.281 1.00 26.12 O +ATOM 853 CB ALA A 503 71.391 109.615 31.338 1.00 26.99 C +ATOM 854 N SER A 504 70.932 109.669 28.039 1.00 25.26 N +ATOM 855 CA SER A 504 70.497 110.477 26.914 1.00 29.50 C +ATOM 856 C SER A 504 69.573 109.737 25.962 1.00 31.60 C +ATOM 857 O SER A 504 69.030 110.332 25.026 1.00 34.19 O +ATOM 858 CB SER A 504 71.710 111.006 26.160 1.00 32.33 C +ATOM 859 OG SER A 504 72.628 109.960 25.865 1.00 42.78 O +ATOM 860 N SER A 505 69.412 108.436 26.186 1.00 32.64 N +ATOM 861 CA SER A 505 68.553 107.603 25.349 1.00 30.69 C +ATOM 862 C SER A 505 67.092 107.863 25.674 1.00 29.51 C +ATOM 863 O SER A 505 66.780 108.538 26.658 1.00 28.21 O +ATOM 864 CB SER A 505 68.886 106.132 25.569 1.00 31.88 C +ATOM 865 OG SER A 505 70.269 105.899 25.327 1.00 39.50 O +ATOM 866 N GLY A 506 66.203 107.354 24.834 1.00 28.97 N +ATOM 867 CA GLY A 506 64.788 107.549 25.064 1.00 33.25 C +ATOM 868 C GLY A 506 64.239 108.667 24.206 1.00 34.99 C +ATOM 869 O GLY A 506 64.752 108.916 23.110 1.00 36.14 O +ATOM 870 N LEU A 507 63.199 109.333 24.699 1.00 33.21 N +ATOM 871 CA LEU A 507 62.566 110.423 23.972 1.00 31.96 C +ATOM 872 C LEU A 507 63.085 111.776 24.443 1.00 32.48 C +ATOM 873 O LEU A 507 63.427 111.941 25.616 1.00 31.60 O +ATOM 874 CB LEU A 507 61.046 110.365 24.142 1.00 28.23 C +ATOM 875 CG LEU A 507 60.277 109.173 23.568 1.00 28.63 C +ATOM 876 CD1 LEU A 507 58.778 109.364 23.818 1.00 24.97 C +ATOM 877 CD2 LEU A 507 60.548 109.024 22.070 1.00 28.07 C +ATOM 878 N ASN A 508 63.154 112.736 23.524 1.00 34.23 N +ATOM 879 CA ASN A 508 63.621 114.078 23.854 1.00 35.91 C +ATOM 880 C ASN A 508 62.470 114.904 24.433 1.00 36.92 C +ATOM 881 O ASN A 508 61.312 114.484 24.376 1.00 36.54 O +ATOM 882 CB ASN A 508 64.234 114.766 22.624 1.00 37.07 C +ATOM 883 CG ASN A 508 63.239 114.966 21.496 1.00 36.55 C +ATOM 884 OD1 ASN A 508 62.067 115.265 21.731 1.00 40.02 O +ATOM 885 ND2 ASN A 508 63.708 114.830 20.265 1.00 33.81 N +ATOM 886 N GLU A 509 62.783 116.098 24.930 1.00 37.62 N +ATOM 887 CA GLU A 509 61.793 116.973 25.556 1.00 38.31 C +ATOM 888 C GLU A 509 60.465 117.162 24.824 1.00 38.83 C +ATOM 889 O GLU A 509 59.402 117.015 25.431 1.00 38.66 O +ATOM 890 CB GLU A 509 62.410 118.311 25.896 1.00 40.42 C +ATOM 891 N ASP A 510 60.505 117.494 23.541 1.00 39.61 N +ATOM 892 CA ASP A 510 59.259 117.673 22.803 1.00 40.71 C +ATOM 893 C ASP A 510 58.497 116.358 22.736 1.00 39.99 C +ATOM 894 O ASP A 510 57.296 116.309 23.047 1.00 39.46 O +ATOM 895 CB ASP A 510 59.517 118.195 21.389 1.00 44.59 C +ATOM 896 CG ASP A 510 59.970 119.642 21.372 1.00 50.46 C +ATOM 897 OD1 ASP A 510 59.719 120.378 22.356 1.00 52.27 O +ATOM 898 OD2 ASP A 510 60.581 120.040 20.363 1.00 52.70 O +ATOM 899 N GLU A 511 59.204 115.296 22.340 1.00 37.96 N +ATOM 900 CA GLU A 511 58.630 113.955 22.228 1.00 35.21 C +ATOM 901 C GLU A 511 57.934 113.531 23.518 1.00 30.98 C +ATOM 902 O GLU A 511 56.887 112.885 23.482 1.00 29.80 O +ATOM 903 CB GLU A 511 59.717 112.954 21.857 1.00 40.28 C +ATOM 904 CG GLU A 511 60.237 113.131 20.438 1.00 46.56 C +ATOM 905 CD GLU A 511 61.567 112.441 20.195 1.00 49.62 C +ATOM 906 OE1 GLU A 511 62.051 111.713 21.091 1.00 50.35 O +ATOM 907 OE2 GLU A 511 62.156 112.649 19.114 1.00 50.33 O +ATOM 908 N ILE A 512 58.505 113.926 24.650 1.00 28.78 N +ATOM 909 CA ILE A 512 57.935 113.625 25.954 1.00 27.55 C +ATOM 910 C ILE A 512 56.574 114.310 26.018 1.00 31.55 C +ATOM 911 O ILE A 512 55.561 113.684 26.361 1.00 31.52 O +ATOM 912 CB ILE A 512 58.847 114.138 27.093 1.00 23.33 C +ATOM 913 CG1 ILE A 512 60.199 113.419 27.030 1.00 24.23 C +ATOM 914 CG2 ILE A 512 58.197 113.911 28.458 1.00 17.30 C +ATOM 915 CD1 ILE A 512 61.208 113.887 28.054 1.00 24.00 C +ATOM 916 N GLN A 513 56.542 115.578 25.613 1.00 32.83 N +ATOM 917 CA GLN A 513 55.308 116.351 25.615 1.00 33.69 C +ATOM 918 C GLN A 513 54.269 115.739 24.666 1.00 33.37 C +ATOM 919 O GLN A 513 53.075 115.724 24.963 1.00 34.00 O +ATOM 920 CB GLN A 513 55.598 117.786 25.231 1.00 36.19 C +ATOM 921 N LYS A 514 54.721 115.253 23.519 1.00 32.33 N +ATOM 922 CA LYS A 514 53.827 114.630 22.560 1.00 32.80 C +ATOM 923 C LYS A 514 53.264 113.328 23.153 1.00 35.02 C +ATOM 924 O LYS A 514 52.075 113.046 23.019 1.00 36.22 O +ATOM 925 CB LYS A 514 54.575 114.321 21.265 1.00 34.03 C +ATOM 926 CG LYS A 514 53.665 113.855 20.146 1.00 40.15 C +ATOM 927 CD LYS A 514 54.258 112.729 19.320 1.00 39.19 C +ATOM 928 CE LYS A 514 53.206 112.206 18.358 1.00 41.69 C +ATOM 929 NZ LYS A 514 53.362 110.758 18.079 1.00 49.03 N +ATOM 930 N MET A 515 54.116 112.563 23.840 1.00 34.74 N +ATOM 931 CA MET A 515 53.714 111.291 24.450 1.00 33.05 C +ATOM 932 C MET A 515 52.629 111.497 25.490 1.00 33.29 C +ATOM 933 O MET A 515 51.654 110.744 25.535 1.00 31.10 O +ATOM 934 CB MET A 515 54.925 110.578 25.076 1.00 34.04 C +ATOM 935 CG MET A 515 54.589 109.380 25.988 1.00 33.07 C +ATOM 936 SD MET A 515 53.778 107.958 25.190 1.00 28.90 S +ATOM 937 CE MET A 515 55.159 107.265 24.234 1.00 25.24 C +ATOM 938 N VAL A 516 52.798 112.508 26.335 1.00 33.64 N +ATOM 939 CA VAL A 516 51.800 112.797 27.354 1.00 37.10 C +ATOM 940 C VAL A 516 50.491 113.223 26.676 1.00 38.99 C +ATOM 941 O VAL A 516 49.400 112.814 27.093 1.00 39.24 O +ATOM 942 CB VAL A 516 52.283 113.895 28.324 1.00 37.41 C +ATOM 943 CG1 VAL A 516 51.163 114.290 29.280 1.00 37.73 C +ATOM 944 CG2 VAL A 516 53.477 113.394 29.111 1.00 35.44 C +ATOM 945 N ARG A 517 50.615 114.013 25.610 1.00 40.99 N +ATOM 946 CA ARG A 517 49.461 114.490 24.850 1.00 42.17 C +ATOM 947 C ARG A 517 48.668 113.325 24.264 1.00 41.75 C +ATOM 948 O ARG A 517 47.464 113.208 24.497 1.00 43.86 O +ATOM 949 CB ARG A 517 49.905 115.436 23.723 1.00 40.30 C +ATOM 950 CG ARG A 517 50.274 116.843 24.186 1.00 41.52 C +ATOM 951 CD ARG A 517 50.728 117.711 23.015 1.00 37.97 C +ATOM 952 NE ARG A 517 52.153 118.033 23.088 1.00 37.55 N +ATOM 953 CZ ARG A 517 52.962 118.099 22.031 1.00 38.18 C +ATOM 954 NH1 ARG A 517 52.485 117.869 20.811 1.00 38.87 N +ATOM 955 NH2 ARG A 517 54.253 118.375 22.193 1.00 40.62 N +ATOM 956 N ASP A 518 49.355 112.457 23.528 1.00 41.08 N +ATOM 957 CA ASP A 518 48.734 111.295 22.905 1.00 41.40 C +ATOM 958 C ASP A 518 48.105 110.330 23.915 1.00 40.14 C +ATOM 959 O ASP A 518 47.019 109.789 23.686 1.00 36.92 O +ATOM 960 CB ASP A 518 49.762 110.549 22.055 1.00 45.73 C +ATOM 961 CG ASP A 518 50.058 111.246 20.749 1.00 51.43 C +ATOM 962 OD1 ASP A 518 49.388 112.251 20.428 1.00 53.85 O +ATOM 963 OD2 ASP A 518 50.964 110.772 20.025 1.00 55.42 O +ATOM 964 N ALA A 519 48.788 110.110 25.033 1.00 37.94 N +ATOM 965 CA ALA A 519 48.278 109.211 26.051 1.00 34.61 C +ATOM 966 C ALA A 519 46.931 109.703 26.536 1.00 32.54 C +ATOM 967 O ALA A 519 46.010 108.911 26.728 1.00 31.52 O +ATOM 968 CB ALA A 519 49.259 109.105 27.213 1.00 34.60 C +ATOM 969 N GLU A 520 46.813 111.019 26.700 1.00 32.44 N +ATOM 970 CA GLU A 520 45.572 111.640 27.172 1.00 28.95 C +ATOM 971 C GLU A 520 44.517 111.612 26.077 1.00 25.59 C +ATOM 972 O GLU A 520 43.336 111.377 26.330 1.00 25.90 O +ATOM 973 CB GLU A 520 45.840 113.057 27.620 1.00 30.47 C +ATOM 974 N ALA A 521 44.964 111.819 24.850 1.00 26.90 N +ATOM 975 CA ALA A 521 44.081 111.795 23.698 1.00 30.98 C +ATOM 976 C ALA A 521 43.489 110.394 23.500 1.00 33.29 C +ATOM 977 O ALA A 521 42.345 110.253 23.063 1.00 35.39 O +ATOM 978 CB ALA A 521 44.850 112.207 22.451 1.00 26.46 C +ATOM 979 N ASN A 522 44.282 109.369 23.814 1.00 34.51 N +ATOM 980 CA ASN A 522 43.873 107.979 23.647 1.00 31.51 C +ATOM 981 C ASN A 522 43.632 107.235 24.956 1.00 31.04 C +ATOM 982 O ASN A 522 43.869 106.030 25.040 1.00 32.48 O +ATOM 983 CB ASN A 522 44.928 107.227 22.837 1.00 31.70 C +ATOM 984 CG ASN A 522 45.206 107.872 21.508 1.00 32.38 C +ATOM 985 OD1 ASN A 522 44.542 107.587 20.517 1.00 38.44 O +ATOM 986 ND2 ASN A 522 46.208 108.731 21.467 1.00 33.80 N +ATOM 987 N ALA A 523 43.135 107.926 25.972 1.00 27.22 N +ATOM 988 CA ALA A 523 42.887 107.271 27.245 1.00 26.88 C +ATOM 989 C ALA A 523 41.809 106.190 27.143 1.00 27.07 C +ATOM 990 O ALA A 523 41.922 105.132 27.765 1.00 24.13 O +ATOM 991 CB ALA A 523 42.521 108.287 28.306 1.00 26.63 C +ATOM 992 N GLU A 524 40.779 106.442 26.341 1.00 26.94 N +ATOM 993 CA GLU A 524 39.694 105.475 26.192 1.00 29.61 C +ATOM 994 C GLU A 524 40.140 104.261 25.373 1.00 28.73 C +ATOM 995 O GLU A 524 39.923 103.119 25.777 1.00 29.92 O +ATOM 996 CB GLU A 524 38.464 106.135 25.559 1.00 27.99 C +ATOM 997 N ALA A 525 40.757 104.517 24.225 1.00 26.59 N +ATOM 998 CA ALA A 525 41.244 103.458 23.359 1.00 24.65 C +ATOM 999 C ALA A 525 42.188 102.548 24.150 1.00 25.10 C +ATOM 1000 O ALA A 525 42.147 101.322 24.017 1.00 23.92 O +ATOM 1001 CB ALA A 525 41.958 104.061 22.153 1.00 25.17 C +ATOM 1002 N ASP A 526 43.017 103.146 24.997 1.00 22.61 N +ATOM 1003 CA ASP A 526 43.950 102.377 25.807 1.00 21.55 C +ATOM 1004 C ASP A 526 43.230 101.530 26.837 1.00 22.42 C +ATOM 1005 O ASP A 526 43.650 100.413 27.121 1.00 23.31 O +ATOM 1006 CB ASP A 526 44.977 103.296 26.483 1.00 18.72 C +ATOM 1007 CG ASP A 526 46.119 103.653 25.564 1.00 16.33 C +ATOM 1008 OD1 ASP A 526 45.985 103.470 24.342 1.00 17.85 O +ATOM 1009 OD2 ASP A 526 47.168 104.113 26.051 1.00 19.60 O +ATOM 1010 N ARG A 527 42.137 102.057 27.381 1.00 24.14 N +ATOM 1011 CA ARG A 527 41.353 101.334 28.371 1.00 26.20 C +ATOM 1012 C ARG A 527 40.753 100.113 27.686 1.00 25.00 C +ATOM 1013 O ARG A 527 40.782 99.017 28.233 1.00 22.79 O +ATOM 1014 CB ARG A 527 40.238 102.208 28.942 1.00 29.72 C +ATOM 1015 CG ARG A 527 39.668 101.683 30.253 1.00 36.52 C +ATOM 1016 CD ARG A 527 38.251 102.192 30.510 1.00 43.75 C +ATOM 1017 NE ARG A 527 37.830 101.938 31.889 1.00 51.59 N +ATOM 1018 CZ ARG A 527 37.936 102.823 32.882 1.00 55.39 C +ATOM 1019 NH1 ARG A 527 38.455 104.021 32.646 1.00 59.81 N +ATOM 1020 NH2 ARG A 527 37.555 102.502 34.115 1.00 51.37 N +ATOM 1021 N LYS A 528 40.238 100.315 26.478 1.00 25.91 N +ATOM 1022 CA LYS A 528 39.644 99.243 25.686 1.00 26.89 C +ATOM 1023 C LYS A 528 40.696 98.167 25.404 1.00 25.64 C +ATOM 1024 O LYS A 528 40.424 96.967 25.540 1.00 25.76 O +ATOM 1025 CB LYS A 528 39.108 99.799 24.364 1.00 29.73 C +ATOM 1026 CG LYS A 528 37.914 100.725 24.500 1.00 33.07 C +ATOM 1027 CD LYS A 528 36.656 99.932 24.804 1.00 43.01 C +ATOM 1028 CE LYS A 528 35.397 100.773 24.616 1.00 46.68 C +ATOM 1029 NZ LYS A 528 34.152 99.965 24.798 1.00 50.09 N +ATOM 1030 N PHE A 529 41.892 98.601 25.007 1.00 23.45 N +ATOM 1031 CA PHE A 529 42.994 97.686 24.727 1.00 21.44 C +ATOM 1032 C PHE A 529 43.357 96.902 25.983 1.00 22.21 C +ATOM 1033 O PHE A 529 43.557 95.687 25.924 1.00 22.71 O +ATOM 1034 CB PHE A 529 44.234 98.432 24.207 1.00 18.90 C +ATOM 1035 CG PHE A 529 45.463 97.560 24.101 1.00 17.88 C +ATOM 1036 CD1 PHE A 529 45.539 96.552 23.141 1.00 20.51 C +ATOM 1037 CD2 PHE A 529 46.524 97.715 24.994 1.00 15.42 C +ATOM 1038 CE1 PHE A 529 46.650 95.701 23.067 1.00 16.46 C +ATOM 1039 CE2 PHE A 529 47.637 96.878 24.936 1.00 15.15 C +ATOM 1040 CZ PHE A 529 47.702 95.862 23.966 1.00 19.73 C +ATOM 1041 N GLU A 530 43.416 97.584 27.123 1.00 20.66 N +ATOM 1042 CA GLU A 530 43.764 96.913 28.369 1.00 20.37 C +ATOM 1043 C GLU A 530 42.746 95.835 28.731 1.00 19.17 C +ATOM 1044 O GLU A 530 43.131 94.723 29.098 1.00 18.45 O +ATOM 1045 CB GLU A 530 43.914 97.917 29.507 1.00 19.40 C +ATOM 1046 N GLU A 531 41.457 96.146 28.625 1.00 16.83 N +ATOM 1047 CA GLU A 531 40.447 95.152 28.966 1.00 20.09 C +ATOM 1048 C GLU A 531 40.429 94.002 27.952 1.00 19.74 C +ATOM 1049 O GLU A 531 40.128 92.862 28.312 1.00 19.68 O +ATOM 1050 CB GLU A 531 39.052 95.773 29.175 1.00 20.17 C +ATOM 1051 CG GLU A 531 38.433 96.436 27.962 1.00 29.68 C +ATOM 1052 CD GLU A 531 36.989 96.900 28.186 1.00 34.08 C +ATOM 1053 OE1 GLU A 531 36.661 97.426 29.274 1.00 37.38 O +ATOM 1054 OE2 GLU A 531 36.166 96.730 27.259 1.00 34.74 O +ATOM 1055 N LEU A 532 40.795 94.280 26.703 1.00 18.68 N +ATOM 1056 CA LEU A 532 40.838 93.240 25.677 1.00 19.75 C +ATOM 1057 C LEU A 532 41.919 92.218 26.060 1.00 21.94 C +ATOM 1058 O LEU A 532 41.682 91.007 26.064 1.00 20.74 O +ATOM 1059 CB LEU A 532 41.140 93.841 24.297 1.00 18.14 C +ATOM 1060 CG LEU A 532 41.320 92.848 23.141 1.00 19.95 C +ATOM 1061 CD1 LEU A 532 40.118 91.902 23.010 1.00 15.64 C +ATOM 1062 CD2 LEU A 532 41.549 93.604 21.843 1.00 23.10 C +ATOM 1063 N VAL A 533 43.089 92.719 26.433 1.00 21.27 N +ATOM 1064 CA VAL A 533 44.201 91.869 26.829 1.00 21.02 C +ATOM 1065 C VAL A 533 43.859 91.095 28.109 1.00 21.44 C +ATOM 1066 O VAL A 533 44.214 89.918 28.246 1.00 21.52 O +ATOM 1067 CB VAL A 533 45.494 92.701 26.973 1.00 20.30 C +ATOM 1068 CG1 VAL A 533 46.614 91.872 27.579 1.00 19.91 C +ATOM 1069 CG2 VAL A 533 45.920 93.196 25.602 1.00 17.80 C +ATOM 1070 N GLN A 534 43.139 91.739 29.025 1.00 21.13 N +ATOM 1071 CA GLN A 534 42.724 91.090 30.268 1.00 21.27 C +ATOM 1072 C GLN A 534 41.831 89.894 29.903 1.00 21.05 C +ATOM 1073 O GLN A 534 42.010 88.784 30.422 1.00 20.50 O +ATOM 1074 CB GLN A 534 41.948 92.074 31.151 1.00 26.43 C +ATOM 1075 CG GLN A 534 41.182 91.443 32.319 1.00 33.30 C +ATOM 1076 CD GLN A 534 41.959 91.451 33.634 1.00 42.31 C +ATOM 1077 OE1 GLN A 534 42.306 90.390 34.184 1.00 45.06 O +ATOM 1078 NE2 GLN A 534 42.220 92.647 34.156 1.00 44.37 N +ATOM 1079 N THR A 535 40.922 90.118 28.959 1.00 17.03 N +ATOM 1080 CA THR A 535 40.005 89.087 28.506 1.00 17.96 C +ATOM 1081 C THR A 535 40.754 87.966 27.799 1.00 17.71 C +ATOM 1082 O THR A 535 40.555 86.784 28.108 1.00 17.20 O +ATOM 1083 CB THR A 535 38.945 89.679 27.549 1.00 16.77 C +ATOM 1084 OG1 THR A 535 38.206 90.680 28.243 1.00 19.77 O +ATOM 1085 CG2 THR A 535 37.967 88.611 27.073 1.00 18.06 C +ATOM 1086 N ARG A 536 41.617 88.340 26.855 1.00 16.57 N +ATOM 1087 CA ARG A 536 42.401 87.372 26.095 1.00 16.36 C +ATOM 1088 C ARG A 536 43.279 86.521 27.017 1.00 16.30 C +ATOM 1089 O ARG A 536 43.328 85.301 26.887 1.00 19.76 O +ATOM 1090 CB ARG A 536 43.243 88.078 25.047 1.00 14.57 C +ATOM 1091 N ASN A 537 43.923 87.153 27.985 1.00 14.88 N +ATOM 1092 CA ASN A 537 44.775 86.424 28.914 1.00 14.76 C +ATOM 1093 C ASN A 537 43.971 85.480 29.817 1.00 15.15 C +ATOM 1094 O ASN A 537 44.421 84.360 30.115 1.00 15.18 O +ATOM 1095 CB ASN A 537 45.659 87.391 29.711 1.00 12.83 C +ATOM 1096 CG ASN A 537 46.736 88.047 28.844 1.00 15.27 C +ATOM 1097 OD1 ASN A 537 46.998 87.616 27.721 1.00 14.81 O +ATOM 1098 ND2 ASN A 537 47.363 89.091 29.358 1.00 14.68 N +ATOM 1099 N GLN A 538 42.783 85.915 30.242 1.00 14.96 N +ATOM 1100 CA GLN A 538 41.905 85.082 31.067 1.00 15.69 C +ATOM 1101 C GLN A 538 41.426 83.872 30.251 1.00 13.97 C +ATOM 1102 O GLN A 538 41.339 82.761 30.763 1.00 14.68 O +ATOM 1103 CB GLN A 538 40.702 85.885 31.571 1.00 16.47 C +ATOM 1104 CG GLN A 538 41.078 86.939 32.623 1.00 21.61 C +ATOM 1105 CD GLN A 538 39.938 87.883 32.990 1.00 20.55 C +ATOM 1106 OE1 GLN A 538 38.860 87.861 32.382 1.00 22.05 O +ATOM 1107 NE2 GLN A 538 40.184 88.743 33.970 1.00 21.47 N +ATOM 1108 N GLY A 539 41.143 84.094 28.973 1.00 13.10 N +ATOM 1109 CA GLY A 539 40.704 83.019 28.108 1.00 12.21 C +ATOM 1110 C GLY A 539 41.840 82.036 27.895 1.00 14.64 C +ATOM 1111 O GLY A 539 41.617 80.826 27.918 1.00 12.62 O +ATOM 1112 N ASP A 540 43.059 82.551 27.708 1.00 14.07 N +ATOM 1113 CA ASP A 540 44.237 81.707 27.505 1.00 15.70 C +ATOM 1114 C ASP A 540 44.469 80.796 28.721 1.00 17.65 C +ATOM 1115 O ASP A 540 44.840 79.630 28.576 1.00 18.07 O +ATOM 1116 CB ASP A 540 45.479 82.568 27.260 1.00 16.32 C +ATOM 1117 CG ASP A 540 46.769 81.744 27.223 1.00 21.07 C +ATOM 1118 OD1 ASP A 540 47.027 81.056 26.212 1.00 20.10 O +ATOM 1119 OD2 ASP A 540 47.532 81.793 28.213 1.00 23.11 O +ATOM 1120 N HIS A 541 44.287 81.346 29.915 1.00 14.76 N +ATOM 1121 CA HIS A 541 44.452 80.585 31.142 1.00 14.96 C +ATOM 1122 C HIS A 541 43.386 79.494 31.203 1.00 15.27 C +ATOM 1123 O HIS A 541 43.650 78.381 31.630 1.00 15.25 O +ATOM 1124 CB HIS A 541 44.305 81.502 32.357 1.00 14.38 C +ATOM 1125 CG HIS A 541 44.123 80.765 33.651 1.00 16.38 C +ATOM 1126 ND1 HIS A 541 42.883 80.537 34.205 1.00 18.40 N +ATOM 1127 CD2 HIS A 541 45.017 80.167 34.475 1.00 17.10 C +ATOM 1128 CE1 HIS A 541 43.017 79.825 35.308 1.00 18.20 C +ATOM 1129 NE2 HIS A 541 44.303 79.589 35.495 1.00 19.17 N +ATOM 1130 N LEU A 542 42.172 79.844 30.805 1.00 14.88 N +ATOM 1131 CA LEU A 542 41.059 78.912 30.816 1.00 13.64 C +ATOM 1132 C LEU A 542 41.341 77.782 29.847 1.00 13.26 C +ATOM 1133 O LEU A 542 41.173 76.605 30.182 1.00 13.91 O +ATOM 1134 CB LEU A 542 39.767 79.627 30.411 1.00 16.65 C +ATOM 1135 CG LEU A 542 38.476 79.182 31.091 1.00 21.18 C +ATOM 1136 CD1 LEU A 542 38.576 79.490 32.581 1.00 21.87 C +ATOM 1137 CD2 LEU A 542 37.281 79.912 30.470 1.00 23.32 C +ATOM 1138 N LEU A 543 41.760 78.144 28.640 1.00 10.04 N +ATOM 1139 CA LEU A 543 42.080 77.173 27.616 1.00 10.37 C +ATOM 1140 C LEU A 543 43.171 76.215 28.108 1.00 12.13 C +ATOM 1141 O LEU A 543 42.990 74.996 28.103 1.00 11.75 O +ATOM 1142 CB LEU A 543 42.560 77.893 26.354 1.00 10.83 C +ATOM 1143 CG LEU A 543 43.114 76.982 25.250 1.00 12.35 C +ATOM 1144 CD1 LEU A 543 42.005 76.125 24.633 1.00 8.04 C +ATOM 1145 CD2 LEU A 543 43.783 77.840 24.194 1.00 10.51 C +ATOM 1146 N HIS A 544 44.295 76.788 28.530 1.00 10.94 N +ATOM 1147 CA HIS A 544 45.452 76.042 29.023 1.00 16.08 C +ATOM 1148 C HIS A 544 45.126 75.169 30.248 1.00 15.11 C +ATOM 1149 O HIS A 544 45.514 73.996 30.302 1.00 12.37 O +ATOM 1150 CB HIS A 544 46.597 77.027 29.324 1.00 19.47 C +ATOM 1151 CG HIS A 544 47.917 76.378 29.603 1.00 24.88 C +ATOM 1152 ND1 HIS A 544 48.309 75.998 30.870 1.00 29.77 N +ATOM 1153 CD2 HIS A 544 48.970 76.117 28.792 1.00 28.04 C +ATOM 1154 CE1 HIS A 544 49.549 75.541 30.828 1.00 29.31 C +ATOM 1155 NE2 HIS A 544 49.972 75.602 29.579 1.00 29.41 N +ATOM 1156 N SER A 545 44.399 75.723 31.213 1.00 11.66 N +ATOM 1157 CA SER A 545 44.036 74.972 32.406 1.00 14.31 C +ATOM 1158 C SER A 545 43.100 73.818 32.096 1.00 15.69 C +ATOM 1159 O SER A 545 43.312 72.690 32.557 1.00 17.18 O +ATOM 1160 CB SER A 545 43.355 75.869 33.435 1.00 14.41 C +ATOM 1161 OG SER A 545 44.314 76.654 34.118 1.00 21.77 O +ATOM 1162 N THR A 546 42.047 74.115 31.342 1.00 14.97 N +ATOM 1163 CA THR A 546 41.048 73.125 31.003 1.00 13.90 C +ATOM 1164 C THR A 546 41.705 71.928 30.330 1.00 15.10 C +ATOM 1165 O THR A 546 41.475 70.792 30.747 1.00 12.39 O +ATOM 1166 CB THR A 546 39.903 73.739 30.156 1.00 14.20 C +ATOM 1167 OG1 THR A 546 39.257 74.777 30.914 1.00 12.31 O +ATOM 1168 CG2 THR A 546 38.858 72.689 29.812 1.00 14.01 C +ATOM 1169 N ARG A 547 42.576 72.186 29.355 1.00 14.69 N +ATOM 1170 CA ARG A 547 43.289 71.112 28.653 1.00 17.81 C +ATOM 1171 C ARG A 547 44.098 70.210 29.613 1.00 20.19 C +ATOM 1172 O ARG A 547 44.102 68.975 29.473 1.00 19.32 O +ATOM 1173 CB ARG A 547 44.190 71.693 27.563 1.00 17.47 C +ATOM 1174 CG ARG A 547 43.408 72.181 26.354 1.00 18.70 C +ATOM 1175 CD ARG A 547 44.302 72.759 25.290 1.00 21.62 C +ATOM 1176 NE ARG A 547 43.579 72.953 24.028 1.00 24.92 N +ATOM 1177 CZ ARG A 547 43.995 73.740 23.039 1.00 19.59 C +ATOM 1178 NH1 ARG A 547 45.128 74.414 23.163 1.00 19.77 N +ATOM 1179 NH2 ARG A 547 43.283 73.838 21.923 1.00 18.63 N +ATOM 1180 N LYS A 548 44.741 70.824 30.606 1.00 16.29 N +ATOM 1181 CA LYS A 548 45.520 70.075 31.578 1.00 16.36 C +ATOM 1182 C LYS A 548 44.587 69.204 32.385 1.00 16.17 C +ATOM 1183 O LYS A 548 44.860 68.027 32.610 1.00 18.50 O +ATOM 1184 CB LYS A 548 46.278 71.017 32.512 1.00 17.58 C +ATOM 1185 N GLN A 549 43.477 69.792 32.812 1.00 15.17 N +ATOM 1186 CA GLN A 549 42.488 69.097 33.616 1.00 15.70 C +ATOM 1187 C GLN A 549 41.832 67.921 32.895 1.00 19.11 C +ATOM 1188 O GLN A 549 41.566 66.893 33.512 1.00 17.12 O +ATOM 1189 CB GLN A 549 41.445 70.096 34.127 1.00 10.63 C +ATOM 1190 CG GLN A 549 41.991 70.998 35.228 1.00 13.24 C +ATOM 1191 CD GLN A 549 41.267 72.325 35.371 1.00 13.95 C +ATOM 1192 OE1 GLN A 549 40.292 72.625 34.668 1.00 18.11 O +ATOM 1193 NE2 GLN A 549 41.755 73.140 36.276 1.00 15.05 N +ATOM 1194 N VAL A 550 41.603 68.061 31.590 1.00 21.93 N +ATOM 1195 CA VAL A 550 40.986 67.001 30.787 1.00 25.34 C +ATOM 1196 C VAL A 550 41.896 65.774 30.789 1.00 28.82 C +ATOM 1197 O VAL A 550 41.440 64.639 30.985 1.00 30.10 O +ATOM 1198 CB VAL A 550 40.746 67.460 29.330 1.00 23.77 C +ATOM 1199 CG1 VAL A 550 40.384 66.269 28.441 1.00 20.05 C +ATOM 1200 CG2 VAL A 550 39.633 68.498 29.294 1.00 20.08 C +ATOM 1201 N GLU A 551 43.186 66.016 30.588 1.00 30.01 N +ATOM 1202 CA GLU A 551 44.183 64.955 30.578 1.00 29.72 C +ATOM 1203 C GLU A 551 44.177 64.293 31.943 1.00 29.38 C +ATOM 1204 O GLU A 551 43.945 63.088 32.056 1.00 34.25 O +ATOM 1205 CB GLU A 551 45.565 65.531 30.275 1.00 28.52 C +ATOM 1206 N GLU A 552 44.379 65.094 32.981 1.00 26.16 N +ATOM 1207 CA GLU A 552 44.394 64.590 34.348 1.00 25.85 C +ATOM 1208 C GLU A 552 43.120 63.836 34.744 1.00 25.25 C +ATOM 1209 O GLU A 552 43.146 62.997 35.639 1.00 26.32 O +ATOM 1210 CB GLU A 552 44.672 65.717 35.328 1.00 23.27 C +ATOM 1211 N ALA A 553 42.001 64.137 34.102 1.00 24.00 N +ATOM 1212 CA ALA A 553 40.770 63.442 34.431 1.00 24.54 C +ATOM 1213 C ALA A 553 40.707 62.100 33.712 1.00 27.68 C +ATOM 1214 O ALA A 553 40.241 61.105 34.281 1.00 30.23 O +ATOM 1215 CB ALA A 553 39.560 64.293 34.076 1.00 25.58 C +ATOM 1216 N GLY A 554 41.178 62.068 32.466 1.00 28.24 N +ATOM 1217 CA GLY A 554 41.146 60.838 31.692 1.00 28.94 C +ATOM 1218 C GLY A 554 39.757 60.225 31.694 1.00 30.81 C +ATOM 1219 O GLY A 554 38.757 60.951 31.611 1.00 29.68 O +ATOM 1220 N ASP A 555 39.683 58.912 31.913 1.00 30.24 N +ATOM 1221 CA ASP A 555 38.403 58.200 31.920 1.00 29.89 C +ATOM 1222 C ASP A 555 37.399 58.697 32.939 1.00 27.66 C +ATOM 1223 O ASP A 555 36.235 58.301 32.892 1.00 26.77 O +ATOM 1224 CB ASP A 555 38.598 56.697 32.147 1.00 36.26 C +ATOM 1225 CG ASP A 555 39.509 56.060 31.127 1.00 42.29 C +ATOM 1226 OD1 ASP A 555 39.365 56.331 29.915 1.00 42.82 O +ATOM 1227 OD2 ASP A 555 40.386 55.284 31.561 1.00 48.37 O +ATOM 1228 N LYS A 556 37.838 59.508 33.897 1.00 26.79 N +ATOM 1229 CA LYS A 556 36.905 60.009 34.894 1.00 26.01 C +ATOM 1230 C LYS A 556 35.887 60.899 34.195 1.00 25.70 C +ATOM 1231 O LYS A 556 34.722 60.963 34.591 1.00 27.51 O +ATOM 1232 CB LYS A 556 37.617 60.816 35.979 1.00 31.26 C +ATOM 1233 CG LYS A 556 38.659 60.068 36.796 1.00 36.94 C +ATOM 1234 CD LYS A 556 39.139 60.938 37.956 1.00 43.07 C +ATOM 1235 CE LYS A 556 40.180 60.238 38.823 1.00 46.90 C +ATOM 1236 NZ LYS A 556 40.490 61.017 40.068 1.00 49.62 N +ATOM 1237 N LEU A 557 36.315 61.558 33.125 1.00 25.03 N +ATOM 1238 CA LEU A 557 35.426 62.458 32.399 1.00 24.64 C +ATOM 1239 C LEU A 557 34.517 61.732 31.404 1.00 24.26 C +ATOM 1240 O LEU A 557 34.999 61.103 30.452 1.00 20.69 O +ATOM 1241 CB LEU A 557 36.240 63.542 31.671 1.00 23.18 C +ATOM 1242 CG LEU A 557 35.429 64.691 31.051 1.00 19.62 C +ATOM 1243 CD1 LEU A 557 34.651 65.433 32.132 1.00 18.28 C +ATOM 1244 CD2 LEU A 557 36.355 65.639 30.320 1.00 14.55 C +ATOM 1245 N PRO A 558 33.187 61.825 31.605 1.00 25.11 N +ATOM 1246 CA PRO A 558 32.190 61.187 30.732 1.00 26.37 C +ATOM 1247 C PRO A 558 32.368 61.633 29.281 1.00 27.99 C +ATOM 1248 O PRO A 558 32.742 62.780 29.024 1.00 25.54 O +ATOM 1249 CB PRO A 558 30.869 61.698 31.303 1.00 27.54 C +ATOM 1250 CG PRO A 558 31.174 61.833 32.770 1.00 24.36 C +ATOM 1251 CD PRO A 558 32.534 62.489 32.747 1.00 23.29 C +ATOM 1252 N ALA A 559 32.057 60.747 28.334 1.00 28.56 N +ATOM 1253 CA ALA A 559 32.213 61.062 26.913 1.00 29.15 C +ATOM 1254 C ALA A 559 31.423 62.287 26.451 1.00 28.79 C +ATOM 1255 O ALA A 559 31.973 63.141 25.771 1.00 28.55 O +ATOM 1256 CB ALA A 559 31.877 59.858 26.058 1.00 28.12 C +ATOM 1257 N ASP A 560 30.147 62.376 26.825 1.00 30.41 N +ATOM 1258 CA ASP A 560 29.305 63.515 26.447 1.00 29.98 C +ATOM 1259 C ASP A 560 29.993 64.821 26.860 1.00 29.83 C +ATOM 1260 O ASP A 560 30.133 65.764 26.058 1.00 29.00 O +ATOM 1261 CB ASP A 560 27.929 63.434 27.131 1.00 33.22 C +ATOM 1262 CG ASP A 560 27.133 62.195 26.729 1.00 35.84 C +ATOM 1263 OD1 ASP A 560 26.731 62.073 25.554 1.00 32.92 O +ATOM 1264 OD2 ASP A 560 26.881 61.342 27.603 1.00 39.67 O +ATOM 1265 N ASP A 561 30.438 64.861 28.111 1.00 28.93 N +ATOM 1266 CA ASP A 561 31.118 66.030 28.656 1.00 25.86 C +ATOM 1267 C ASP A 561 32.390 66.387 27.912 1.00 23.43 C +ATOM 1268 O ASP A 561 32.584 67.540 27.529 1.00 24.78 O +ATOM 1269 CB ASP A 561 31.424 65.828 30.142 1.00 27.90 C +ATOM 1270 CG ASP A 561 30.169 65.754 30.983 1.00 32.02 C +ATOM 1271 OD1 ASP A 561 29.454 64.735 30.901 1.00 37.02 O +ATOM 1272 OD2 ASP A 561 29.871 66.722 31.713 1.00 32.19 O +ATOM 1273 N LYS A 562 33.245 65.403 27.677 1.00 19.43 N +ATOM 1274 CA LYS A 562 34.505 65.648 26.989 1.00 19.58 C +ATOM 1275 C LYS A 562 34.303 66.154 25.567 1.00 21.05 C +ATOM 1276 O LYS A 562 35.143 66.888 25.037 1.00 20.06 O +ATOM 1277 CB LYS A 562 35.354 64.380 26.957 1.00 20.07 C +ATOM 1278 CG LYS A 562 36.705 64.574 26.316 1.00 21.29 C +ATOM 1279 CD LYS A 562 37.386 63.245 26.087 1.00 23.07 C +ATOM 1280 CE LYS A 562 38.632 63.405 25.236 1.00 25.08 C +ATOM 1281 NZ LYS A 562 39.563 64.354 25.876 1.00 33.54 N +ATOM 1282 N THR A 563 33.224 65.713 24.927 1.00 19.65 N +ATOM 1283 CA THR A 563 32.932 66.140 23.572 1.00 18.14 C +ATOM 1284 C THR A 563 32.551 67.617 23.561 1.00 16.96 C +ATOM 1285 O THR A 563 33.078 68.392 22.770 1.00 17.62 O +ATOM 1286 CB THR A 563 31.805 65.292 22.953 1.00 19.14 C +ATOM 1287 OG1 THR A 563 32.235 63.926 22.866 1.00 19.92 O +ATOM 1288 CG2 THR A 563 31.489 65.781 21.563 1.00 17.10 C +ATOM 1289 N ALA A 564 31.678 68.009 24.479 1.00 15.06 N +ATOM 1290 CA ALA A 564 31.232 69.391 24.570 1.00 17.29 C +ATOM 1291 C ALA A 564 32.412 70.308 24.919 1.00 21.54 C +ATOM 1292 O ALA A 564 32.657 71.331 24.259 1.00 19.76 O +ATOM 1293 CB ALA A 564 30.138 69.505 25.620 1.00 17.08 C +ATOM 1294 N ILE A 565 33.149 69.900 25.949 1.00 20.63 N +ATOM 1295 CA ILE A 565 34.303 70.613 26.441 1.00 18.08 C +ATOM 1296 C ILE A 565 35.340 70.842 25.362 1.00 19.55 C +ATOM 1297 O ILE A 565 35.788 71.970 25.165 1.00 21.39 O +ATOM 1298 CB ILE A 565 34.931 69.855 27.628 1.00 18.68 C +ATOM 1299 CG1 ILE A 565 34.039 69.997 28.855 1.00 17.85 C +ATOM 1300 CG2 ILE A 565 36.345 70.338 27.926 1.00 20.48 C +ATOM 1301 CD1 ILE A 565 34.501 69.139 30.029 1.00 18.48 C +ATOM 1302 N GLU A 566 35.712 69.793 24.643 1.00 18.53 N +ATOM 1303 CA GLU A 566 36.725 69.943 23.613 1.00 19.36 C +ATOM 1304 C GLU A 566 36.309 70.771 22.404 1.00 20.75 C +ATOM 1305 O GLU A 566 37.157 71.382 21.743 1.00 21.96 O +ATOM 1306 CB GLU A 566 37.297 68.587 23.212 1.00 21.82 C +ATOM 1307 CG GLU A 566 38.119 67.971 24.343 1.00 27.23 C +ATOM 1308 CD GLU A 566 38.885 66.745 23.934 1.00 30.56 C +ATOM 1309 OE1 GLU A 566 38.386 65.983 23.085 1.00 33.68 O +ATOM 1310 OE2 GLU A 566 39.988 66.526 24.477 1.00 32.40 O +ATOM 1311 N SER A 567 35.014 70.802 22.109 1.00 19.28 N +ATOM 1312 CA SER A 567 34.537 71.605 20.998 1.00 16.46 C +ATOM 1313 C SER A 567 34.694 73.052 21.452 1.00 16.13 C +ATOM 1314 O SER A 567 35.246 73.878 20.723 1.00 15.64 O +ATOM 1315 CB SER A 567 33.068 71.312 20.695 1.00 16.06 C +ATOM 1316 OG SER A 567 32.913 70.045 20.087 1.00 26.71 O +ATOM 1317 N ALA A 568 34.271 73.317 22.692 1.00 14.27 N +ATOM 1318 CA ALA A 568 34.327 74.647 23.281 1.00 11.32 C +ATOM 1319 C ALA A 568 35.760 75.155 23.398 1.00 13.27 C +ATOM 1320 O ALA A 568 36.020 76.358 23.289 1.00 13.56 O +ATOM 1321 CB ALA A 568 33.645 74.644 24.629 1.00 8.86 C +ATOM 1322 N LEU A 569 36.696 74.237 23.613 1.00 14.63 N +ATOM 1323 CA LEU A 569 38.103 74.595 23.724 1.00 14.09 C +ATOM 1324 C LEU A 569 38.621 74.989 22.347 1.00 15.58 C +ATOM 1325 O LEU A 569 39.325 75.987 22.208 1.00 19.17 O +ATOM 1326 CB LEU A 569 38.912 73.439 24.305 1.00 15.90 C +ATOM 1327 CG LEU A 569 38.716 73.208 25.807 1.00 15.37 C +ATOM 1328 CD1 LEU A 569 39.115 71.771 26.204 1.00 17.17 C +ATOM 1329 CD2 LEU A 569 39.520 74.240 26.587 1.00 15.20 C +ATOM 1330 N THR A 570 38.244 74.242 21.320 1.00 14.66 N +ATOM 1331 CA THR A 570 38.675 74.584 19.976 1.00 16.44 C +ATOM 1332 C THR A 570 38.109 75.955 19.583 1.00 14.35 C +ATOM 1333 O THR A 570 38.818 76.801 19.027 1.00 12.31 O +ATOM 1334 CB THR A 570 38.214 73.535 18.964 1.00 19.70 C +ATOM 1335 OG1 THR A 570 38.877 72.295 19.238 1.00 23.07 O +ATOM 1336 CG2 THR A 570 38.525 73.987 17.530 1.00 18.87 C +ATOM 1337 N ALA A 571 36.846 76.184 19.916 1.00 11.30 N +ATOM 1338 CA ALA A 571 36.192 77.441 19.593 1.00 13.37 C +ATOM 1339 C ALA A 571 36.890 78.592 20.324 1.00 14.93 C +ATOM 1340 O ALA A 571 37.130 79.662 19.743 1.00 13.96 O +ATOM 1341 CB ALA A 571 34.718 77.379 19.975 1.00 11.14 C +ATOM 1342 N LEU A 572 37.218 78.356 21.593 1.00 14.04 N +ATOM 1343 CA LEU A 572 37.893 79.348 22.420 1.00 15.18 C +ATOM 1344 C LEU A 572 39.259 79.697 21.832 1.00 17.96 C +ATOM 1345 O LEU A 572 39.595 80.879 21.683 1.00 17.46 O +ATOM 1346 CB LEU A 572 38.040 78.845 23.868 1.00 11.55 C +ATOM 1347 CG LEU A 572 38.807 79.764 24.825 1.00 16.91 C +ATOM 1348 CD1 LEU A 572 38.246 81.211 24.761 1.00 13.45 C +ATOM 1349 CD2 LEU A 572 38.728 79.215 26.248 1.00 14.44 C +ATOM 1350 N GLU A 573 40.031 78.680 21.461 1.00 16.77 N +ATOM 1351 CA GLU A 573 41.346 78.912 20.898 1.00 18.54 C +ATOM 1352 C GLU A 573 41.279 79.732 19.609 1.00 18.75 C +ATOM 1353 O GLU A 573 42.190 80.518 19.312 1.00 19.73 O +ATOM 1354 CB GLU A 573 42.065 77.594 20.657 1.00 22.09 C +ATOM 1355 CG GLU A 573 43.499 77.781 20.219 1.00 27.74 C +ATOM 1356 CD GLU A 573 44.301 76.520 20.365 1.00 32.46 C +ATOM 1357 OE1 GLU A 573 44.000 75.539 19.645 1.00 31.86 O +ATOM 1358 OE2 GLU A 573 45.212 76.502 21.226 1.00 33.77 O +ATOM 1359 N THR A 574 40.224 79.540 18.829 1.00 18.59 N +ATOM 1360 CA THR A 574 40.060 80.306 17.599 1.00 20.97 C +ATOM 1361 C THR A 574 39.781 81.774 17.962 1.00 20.43 C +ATOM 1362 O THR A 574 40.387 82.699 17.410 1.00 21.29 O +ATOM 1363 CB THR A 574 38.892 79.764 16.752 1.00 22.16 C +ATOM 1364 OG1 THR A 574 39.151 78.399 16.386 1.00 22.10 O +ATOM 1365 CG2 THR A 574 38.714 80.598 15.494 1.00 22.67 C +ATOM 1366 N ALA A 575 38.908 81.970 18.941 1.00 17.61 N +ATOM 1367 CA ALA A 575 38.534 83.299 19.382 1.00 15.36 C +ATOM 1368 C ALA A 575 39.743 84.074 19.868 1.00 17.59 C +ATOM 1369 O ALA A 575 39.924 85.234 19.500 1.00 19.46 O +ATOM 1370 CB ALA A 575 37.487 83.211 20.477 1.00 12.15 C +ATOM 1371 N LEU A 576 40.595 83.415 20.648 1.00 17.26 N +ATOM 1372 CA LEU A 576 41.794 84.044 21.196 1.00 18.30 C +ATOM 1373 C LEU A 576 42.709 84.619 20.122 1.00 21.50 C +ATOM 1374 O LEU A 576 43.470 85.548 20.393 1.00 19.61 O +ATOM 1375 CB LEU A 576 42.563 83.060 22.074 1.00 16.55 C +ATOM 1376 CG LEU A 576 41.850 82.567 23.339 1.00 16.46 C +ATOM 1377 CD1 LEU A 576 42.709 81.539 24.039 1.00 16.78 C +ATOM 1378 CD2 LEU A 576 41.549 83.721 24.282 1.00 15.43 C +ATOM 1379 N LYS A 577 42.620 84.066 18.907 1.00 21.30 N +ATOM 1380 CA LYS A 577 43.416 84.512 17.763 1.00 23.44 C +ATOM 1381 C LYS A 577 42.881 85.794 17.124 1.00 24.89 C +ATOM 1382 O LYS A 577 43.475 86.294 16.171 1.00 25.41 O +ATOM 1383 CB LYS A 577 43.436 83.443 16.666 1.00 22.26 C +ATOM 1384 CG LYS A 577 44.091 82.138 17.042 1.00 26.49 C +ATOM 1385 CD LYS A 577 44.244 81.246 15.809 1.00 27.14 C +ATOM 1386 CE LYS A 577 44.717 79.855 16.195 1.00 29.83 C +ATOM 1387 NZ LYS A 577 45.882 79.898 17.133 1.00 32.23 N +ATOM 1388 N GLY A 578 41.715 86.257 17.569 1.00 24.38 N +ATOM 1389 CA GLY A 578 41.125 87.459 17.008 1.00 22.10 C +ATOM 1390 C GLY A 578 41.198 88.652 17.944 1.00 23.17 C +ATOM 1391 O GLY A 578 41.914 88.611 18.947 1.00 20.73 O +ATOM 1392 N GLU A 579 40.433 89.699 17.633 1.00 23.26 N +ATOM 1393 CA GLU A 579 40.423 90.920 18.439 1.00 23.72 C +ATOM 1394 C GLU A 579 39.046 91.224 19.003 1.00 23.52 C +ATOM 1395 O GLU A 579 38.844 92.264 19.635 1.00 25.79 O +ATOM 1396 CB GLU A 579 40.892 92.112 17.594 1.00 26.70 C +ATOM 1397 CG GLU A 579 42.266 91.951 16.955 1.00 32.47 C +ATOM 1398 CD GLU A 579 43.406 91.907 17.965 1.00 38.75 C +ATOM 1399 OE1 GLU A 579 43.144 91.943 19.188 1.00 42.36 O +ATOM 1400 OE2 GLU A 579 44.581 91.858 17.530 1.00 42.92 O +ATOM 1401 N ASP A 580 38.104 90.311 18.802 1.00 23.22 N +ATOM 1402 CA ASP A 580 36.739 90.503 19.277 1.00 21.97 C +ATOM 1403 C ASP A 580 36.576 90.031 20.734 1.00 23.15 C +ATOM 1404 O ASP A 580 36.505 88.822 21.022 1.00 20.81 O +ATOM 1405 CB ASP A 580 35.768 89.774 18.343 1.00 19.15 C +ATOM 1406 CG ASP A 580 34.315 90.133 18.601 1.00 26.63 C +ATOM 1407 OD1 ASP A 580 33.938 90.469 19.750 1.00 29.51 O +ATOM 1408 OD2 ASP A 580 33.521 90.056 17.641 1.00 32.48 O +ATOM 1409 N LYS A 581 36.495 90.996 21.649 1.00 20.65 N +ATOM 1410 CA LYS A 581 36.356 90.691 23.064 1.00 21.08 C +ATOM 1411 C LYS A 581 35.076 89.922 23.379 1.00 21.11 C +ATOM 1412 O LYS A 581 35.090 88.948 24.132 1.00 19.59 O +ATOM 1413 CB LYS A 581 36.411 91.973 23.894 1.00 20.49 C +ATOM 1414 CG LYS A 581 36.172 91.756 25.370 1.00 20.82 C +ATOM 1415 CD LYS A 581 36.367 93.032 26.140 1.00 26.05 C +ATOM 1416 CE LYS A 581 35.743 92.924 27.499 1.00 28.28 C +ATOM 1417 NZ LYS A 581 35.786 94.230 28.194 1.00 34.71 N +ATOM 1418 N ALA A 582 33.971 90.342 22.787 1.00 21.74 N +ATOM 1419 CA ALA A 582 32.712 89.676 23.045 1.00 20.91 C +ATOM 1420 C ALA A 582 32.786 88.218 22.593 1.00 20.07 C +ATOM 1421 O ALA A 582 32.294 87.327 23.291 1.00 19.49 O +ATOM 1422 CB ALA A 582 31.570 90.408 22.342 1.00 19.49 C +ATOM 1423 N ALA A 583 33.450 87.973 21.466 1.00 16.71 N +ATOM 1424 CA ALA A 583 33.563 86.624 20.939 1.00 17.56 C +ATOM 1425 C ALA A 583 34.375 85.733 21.877 1.00 17.67 C +ATOM 1426 O ALA A 583 34.016 84.570 22.104 1.00 20.37 O +ATOM 1427 CB ALA A 583 34.167 86.647 19.543 1.00 15.71 C +ATOM 1428 N ILE A 584 35.452 86.284 22.433 1.00 17.71 N +ATOM 1429 CA ILE A 584 36.319 85.561 23.364 1.00 13.86 C +ATOM 1430 C ILE A 584 35.505 85.239 24.611 1.00 13.47 C +ATOM 1431 O ILE A 584 35.501 84.100 25.087 1.00 12.94 O +ATOM 1432 CB ILE A 584 37.562 86.420 23.765 1.00 16.53 C +ATOM 1433 CG1 ILE A 584 38.461 86.648 22.544 1.00 17.18 C +ATOM 1434 CG2 ILE A 584 38.339 85.755 24.900 1.00 14.95 C +ATOM 1435 CD1 ILE A 584 39.551 87.684 22.760 1.00 16.61 C +ATOM 1436 N GLU A 585 34.782 86.238 25.113 1.00 10.49 N +ATOM 1437 CA GLU A 585 33.956 86.070 26.298 1.00 10.61 C +ATOM 1438 C GLU A 585 32.851 85.031 26.050 1.00 11.57 C +ATOM 1439 O GLU A 585 32.490 84.266 26.952 1.00 10.13 O +ATOM 1440 CB GLU A 585 33.328 87.401 26.695 1.00 13.82 C +ATOM 1441 CG GLU A 585 34.327 88.484 27.064 1.00 22.06 C +ATOM 1442 CD GLU A 585 33.667 89.767 27.568 1.00 27.18 C +ATOM 1443 OE1 GLU A 585 32.629 90.185 27.012 1.00 32.05 O +ATOM 1444 OE2 GLU A 585 34.194 90.371 28.523 1.00 32.51 O +ATOM 1445 N ALA A 586 32.329 85.001 24.824 1.00 11.35 N +ATOM 1446 CA ALA A 586 31.272 84.068 24.461 1.00 10.43 C +ATOM 1447 C ALA A 586 31.785 82.646 24.557 1.00 8.75 C +ATOM 1448 O ALA A 586 31.119 81.767 25.107 1.00 11.92 O +ATOM 1449 CB ALA A 586 30.773 84.347 23.060 1.00 7.88 C +ATOM 1450 N LYS A 587 32.989 82.426 24.062 1.00 8.35 N +ATOM 1451 CA LYS A 587 33.560 81.083 24.092 1.00 10.97 C +ATOM 1452 C LYS A 587 33.980 80.667 25.505 1.00 11.40 C +ATOM 1453 O LYS A 587 33.912 79.486 25.858 1.00 11.04 O +ATOM 1454 CB LYS A 587 34.709 80.965 23.088 1.00 7.69 C +ATOM 1455 CG LYS A 587 34.331 81.414 21.667 1.00 12.62 C +ATOM 1456 CD LYS A 587 33.021 80.782 21.230 1.00 15.08 C +ATOM 1457 CE LYS A 587 32.623 81.187 19.825 1.00 19.95 C +ATOM 1458 NZ LYS A 587 31.357 80.506 19.433 1.00 19.07 N +ATOM 1459 N MET A 588 34.387 81.630 26.326 1.00 10.11 N +ATOM 1460 CA MET A 588 34.753 81.310 27.708 1.00 12.36 C +ATOM 1461 C MET A 588 33.475 80.907 28.447 1.00 13.64 C +ATOM 1462 O MET A 588 33.469 80.001 29.292 1.00 14.43 O +ATOM 1463 CB MET A 588 35.399 82.519 28.391 1.00 12.82 C +ATOM 1464 CG MET A 588 36.797 82.839 27.869 1.00 12.16 C +ATOM 1465 SD MET A 588 37.445 84.391 28.502 1.00 13.08 S +ATOM 1466 CE MET A 588 37.763 83.959 30.220 1.00 11.34 C +ATOM 1467 N GLN A 589 32.390 81.596 28.113 1.00 13.61 N +ATOM 1468 CA GLN A 589 31.082 81.343 28.705 1.00 14.87 C +ATOM 1469 C GLN A 589 30.586 79.941 28.347 1.00 12.84 C +ATOM 1470 O GLN A 589 30.070 79.229 29.199 1.00 12.51 O +ATOM 1471 CB GLN A 589 30.072 82.399 28.232 1.00 13.34 C +ATOM 1472 CG GLN A 589 28.650 82.115 28.650 1.00 20.06 C +ATOM 1473 CD GLN A 589 27.785 83.321 28.490 1.00 20.81 C +ATOM 1474 OE1 GLN A 589 28.083 84.373 29.053 1.00 24.95 O +ATOM 1475 NE2 GLN A 589 26.723 83.200 27.706 1.00 19.91 N +ATOM 1476 N GLU A 590 30.690 79.580 27.073 1.00 10.81 N +ATOM 1477 CA GLU A 590 30.277 78.257 26.621 1.00 13.87 C +ATOM 1478 C GLU A 590 31.068 77.201 27.391 1.00 13.08 C +ATOM 1479 O GLU A 590 30.502 76.233 27.892 1.00 13.11 O +ATOM 1480 CB GLU A 590 30.533 78.091 25.123 1.00 12.40 C +ATOM 1481 CG GLU A 590 30.137 76.718 24.628 1.00 15.55 C +ATOM 1482 CD GLU A 590 30.394 76.508 23.156 1.00 16.78 C +ATOM 1483 OE1 GLU A 590 30.270 77.469 22.370 1.00 22.15 O +ATOM 1484 OE2 GLU A 590 30.692 75.360 22.775 1.00 18.55 O +ATOM 1485 N LEU A 591 32.381 77.401 27.477 1.00 13.91 N +ATOM 1486 CA LEU A 591 33.256 76.495 28.207 1.00 15.24 C +ATOM 1487 C LEU A 591 32.804 76.377 29.669 1.00 16.97 C +ATOM 1488 O LEU A 591 32.746 75.271 30.218 1.00 16.40 O +ATOM 1489 CB LEU A 591 34.705 76.987 28.153 1.00 15.26 C +ATOM 1490 CG LEU A 591 35.718 75.984 28.708 1.00 16.77 C +ATOM 1491 CD1 LEU A 591 35.808 74.793 27.756 1.00 16.74 C +ATOM 1492 CD2 LEU A 591 37.085 76.620 28.896 1.00 19.99 C +ATOM 1493 N ALA A 592 32.459 77.506 30.290 1.00 14.77 N +ATOM 1494 CA ALA A 592 32.009 77.494 31.675 1.00 16.30 C +ATOM 1495 C ALA A 592 30.684 76.753 31.817 1.00 18.61 C +ATOM 1496 O ALA A 592 30.412 76.142 32.859 1.00 19.81 O +ATOM 1497 CB ALA A 592 31.886 78.919 32.224 1.00 18.53 C +ATOM 1498 N GLN A 593 29.863 76.797 30.771 1.00 17.04 N +ATOM 1499 CA GLN A 593 28.566 76.123 30.803 1.00 19.00 C +ATOM 1500 C GLN A 593 28.638 74.597 30.586 1.00 19.92 C +ATOM 1501 O GLN A 593 27.770 73.852 31.052 1.00 21.09 O +ATOM 1502 CB GLN A 593 27.605 76.757 29.794 1.00 16.09 C +ATOM 1503 CG GLN A 593 27.189 78.176 30.144 1.00 19.20 C +ATOM 1504 CD GLN A 593 26.538 78.905 28.979 1.00 20.30 C +ATOM 1505 OE1 GLN A 593 26.679 78.506 27.816 1.00 17.87 O +ATOM 1506 NE2 GLN A 593 25.824 79.988 29.282 1.00 23.73 N +ATOM 1507 N VAL A 594 29.660 74.117 29.889 1.00 18.19 N +ATOM 1508 CA VAL A 594 29.748 72.687 29.658 1.00 16.86 C +ATOM 1509 C VAL A 594 30.834 71.950 30.445 1.00 19.09 C +ATOM 1510 O VAL A 594 30.946 70.726 30.331 1.00 17.28 O +ATOM 1511 CB VAL A 594 29.943 72.371 28.172 1.00 18.19 C +ATOM 1512 CG1 VAL A 594 28.773 72.916 27.351 1.00 12.97 C +ATOM 1513 CG2 VAL A 594 31.286 72.904 27.693 1.00 15.26 C +ATOM 1514 N SER A 595 31.608 72.671 31.257 1.00 16.79 N +ATOM 1515 CA SER A 595 32.700 72.060 32.019 1.00 15.97 C +ATOM 1516 C SER A 595 32.389 71.689 33.470 1.00 16.43 C +ATOM 1517 O SER A 595 33.286 71.251 34.196 1.00 16.99 O +ATOM 1518 CB SER A 595 33.925 72.987 32.013 1.00 16.21 C +ATOM 1519 OG SER A 595 34.430 73.211 30.706 1.00 15.19 O +ATOM 1520 N GLN A 596 31.130 71.813 33.884 1.00 17.52 N +ATOM 1521 CA GLN A 596 30.744 71.543 35.272 1.00 19.16 C +ATOM 1522 C GLN A 596 31.221 70.210 35.847 1.00 18.19 C +ATOM 1523 O GLN A 596 31.720 70.166 36.968 1.00 16.64 O +ATOM 1524 CB GLN A 596 29.233 71.675 35.436 1.00 20.65 C +ATOM 1525 CG GLN A 596 28.773 72.178 36.800 1.00 26.72 C +ATOM 1526 CD GLN A 596 27.267 72.448 36.832 1.00 33.98 C +ATOM 1527 OE1 GLN A 596 26.513 71.751 37.514 1.00 37.07 O +ATOM 1528 NE2 GLN A 596 26.824 73.449 36.071 1.00 29.23 N +ATOM 1529 N LYS A 597 31.094 69.132 35.080 1.00 18.14 N +ATOM 1530 CA LYS A 597 31.518 67.819 35.552 1.00 19.30 C +ATOM 1531 C LYS A 597 33.040 67.769 35.683 1.00 18.75 C +ATOM 1532 O LYS A 597 33.570 67.274 36.681 1.00 17.07 O +ATOM 1533 CB LYS A 597 30.999 66.727 34.612 1.00 21.20 C +ATOM 1534 CG LYS A 597 31.422 65.317 34.979 1.00 27.48 C +ATOM 1535 CD LYS A 597 31.073 64.986 36.421 1.00 30.06 C +ATOM 1536 CE LYS A 597 31.447 63.555 36.776 1.00 31.94 C +ATOM 1537 NZ LYS A 597 31.387 63.373 38.242 1.00 32.80 N +ATOM 1538 N LEU A 598 33.731 68.336 34.696 1.00 18.55 N +ATOM 1539 CA LEU A 598 35.191 68.393 34.674 1.00 16.87 C +ATOM 1540 C LEU A 598 35.678 69.131 35.910 1.00 18.81 C +ATOM 1541 O LEU A 598 36.585 68.671 36.606 1.00 20.57 O +ATOM 1542 CB LEU A 598 35.665 69.153 33.438 1.00 16.41 C +ATOM 1543 CG LEU A 598 37.056 68.869 32.846 1.00 24.35 C +ATOM 1544 CD1 LEU A 598 37.799 70.176 32.543 1.00 15.58 C +ATOM 1545 CD2 LEU A 598 37.886 67.943 33.735 1.00 17.92 C +ATOM 1546 N MET A 599 35.064 70.278 36.180 1.00 19.06 N +ATOM 1547 CA MET A 599 35.424 71.106 37.323 1.00 19.98 C +ATOM 1548 C MET A 599 35.268 70.351 38.642 1.00 21.53 C +ATOM 1549 O MET A 599 36.088 70.498 39.555 1.00 18.93 O +ATOM 1550 CB MET A 599 34.581 72.388 37.327 1.00 17.85 C +ATOM 1551 CG MET A 599 34.895 73.330 36.170 1.00 13.38 C +ATOM 1552 SD MET A 599 36.645 73.841 36.127 1.00 17.91 S +ATOM 1553 CE MET A 599 37.261 73.026 34.675 1.00 21.34 C +ATOM 1554 N GLU A 600 34.212 69.548 38.730 1.00 22.87 N +ATOM 1555 CA GLU A 600 33.930 68.743 39.917 1.00 26.51 C +ATOM 1556 C GLU A 600 35.058 67.728 40.113 1.00 25.12 C +ATOM 1557 O GLU A 600 35.630 67.623 41.203 1.00 25.95 O +ATOM 1558 CB GLU A 600 32.581 68.035 39.745 1.00 29.23 C +ATOM 1559 CG GLU A 600 32.261 66.990 40.790 1.00 42.20 C +ATOM 1560 CD GLU A 600 31.947 65.637 40.168 1.00 49.50 C +ATOM 1561 OE1 GLU A 600 32.889 64.838 39.951 1.00 50.12 O +ATOM 1562 OE2 GLU A 600 30.758 65.372 39.863 1.00 53.86 O +ATOM 1563 N ILE A 601 35.426 67.047 39.029 1.00 23.18 N +ATOM 1564 CA ILE A 601 36.492 66.054 39.066 1.00 22.67 C +ATOM 1565 C ILE A 601 37.841 66.690 39.379 1.00 23.50 C +ATOM 1566 O ILE A 601 38.560 66.227 40.262 1.00 24.97 O +ATOM 1567 CB ILE A 601 36.600 65.304 37.728 1.00 20.99 C +ATOM 1568 CG1 ILE A 601 35.321 64.525 37.462 1.00 18.93 C +ATOM 1569 CG2 ILE A 601 37.811 64.379 37.721 1.00 21.05 C +ATOM 1570 CD1 ILE A 601 35.248 64.020 36.050 1.00 22.59 C +ATOM 1571 N ALA A 602 38.189 67.734 38.638 1.00 24.14 N +ATOM 1572 CA ALA A 602 39.458 68.439 38.828 1.00 27.74 C +ATOM 1573 C ALA A 602 39.594 68.984 40.235 1.00 30.44 C +ATOM 1574 O ALA A 602 40.688 69.020 40.785 1.00 31.53 O +ATOM 1575 CB ALA A 602 39.588 69.571 37.822 1.00 27.32 C +ATOM 1576 N GLN A 603 38.478 69.443 40.793 1.00 35.44 N +ATOM 1577 CA GLN A 603 38.436 69.996 42.145 1.00 38.29 C +ATOM 1578 C GLN A 603 38.793 68.894 43.149 1.00 41.39 C +ATOM 1579 O GLN A 603 39.423 69.231 44.176 1.00 44.92 O +ATOM 1580 CB GLN A 603 37.033 70.546 42.416 1.00 36.18 C +ATOM 1581 CG GLN A 603 36.837 71.274 43.738 1.00 40.17 C +ATOM 1582 CD GLN A 603 36.602 70.345 44.921 1.00 40.77 C +ATOM 1583 OE1 GLN A 603 37.047 70.626 46.030 1.00 38.44 O +ATOM 1584 NE2 GLN A 603 35.887 69.245 44.694 1.00 41.71 N +TER 1585 GLN A 603 +ATOM 1586 N ASN B 1 50.916 87.960 38.874 1.00 44.00 N +ATOM 1587 CA ASN B 1 51.409 86.848 38.000 1.00 43.84 C +ATOM 1588 C ASN B 1 51.328 87.322 36.535 1.00 42.11 C +ATOM 1589 O ASN B 1 50.291 87.181 35.873 1.00 44.48 O +ATOM 1590 CB ASN B 1 50.546 85.588 38.191 1.00 46.01 C +ATOM 1591 CG ASN B 1 50.629 85.004 39.602 1.00 45.80 C +ATOM 1592 OD1 ASN B 1 51.524 84.210 39.887 1.00 44.67 O +ATOM 1593 ND2 ASN B 1 49.735 85.350 40.509 1.00 46.09 N +ATOM 1594 N ARG B 2 52.433 87.890 36.064 1.00 35.57 N +ATOM 1595 CA ARG B 2 52.535 88.441 34.691 1.00 29.49 C +ATOM 1596 C ARG B 2 53.571 87.642 33.875 1.00 23.83 C +ATOM 1597 O ARG B 2 54.701 87.412 34.329 1.00 20.77 O +ATOM 1598 CB ARG B 2 52.938 89.913 34.774 1.00 32.62 C +ATOM 1599 CG ARG B 2 52.247 90.788 33.732 1.00 37.00 C +ATOM 1600 CD ARG B 2 50.750 91.002 33.987 1.00 39.40 C +ATOM 1601 NE ARG B 2 50.110 91.674 32.852 1.00 45.26 N +ATOM 1602 CZ ARG B 2 48.830 92.052 32.796 1.00 43.75 C +ATOM 1603 NH1 ARG B 2 47.998 91.839 33.821 1.00 46.56 N +ATOM 1604 NH2 ARG B 2 48.287 92.657 31.730 1.00 38.31 N +ATOM 1605 N LEU B 3 53.154 87.253 32.671 1.00 20.24 N +ATOM 1606 CA LEU B 3 53.957 86.385 31.774 1.00 16.52 C +ATOM 1607 C LEU B 3 54.680 87.156 30.650 1.00 18.18 C +ATOM 1608 O LEU B 3 54.230 88.217 30.195 1.00 19.10 O +ATOM 1609 CB LEU B 3 53.047 85.356 31.102 1.00 16.15 C +ATOM 1610 CG LEU B 3 52.039 84.721 32.065 1.00 19.50 C +ATOM 1611 CD1 LEU B 3 51.282 83.547 31.437 1.00 14.28 C +ATOM 1612 CD2 LEU B 3 52.692 84.170 33.335 1.00 15.93 C +ATOM 1613 N LEU B 4 55.792 86.554 30.231 1.00 16.47 N +ATOM 1614 CA LEU B 4 56.663 87.085 29.164 1.00 19.43 C +ATOM 1615 C LEU B 4 56.831 86.065 28.033 1.00 23.19 C +ATOM 1616 O LEU B 4 56.990 84.860 28.276 1.00 22.82 O +ATOM 1617 CB LEU B 4 58.079 87.341 29.693 1.00 19.12 C +ATOM 1618 CG LEU B 4 58.180 88.456 30.733 1.00 17.73 C +ATOM 1619 CD1 LEU B 4 59.559 88.501 31.405 1.00 12.55 C +ATOM 1620 CD2 LEU B 4 57.957 89.847 30.140 1.00 17.88 C +ATOM 1621 N LEU B 5 56.802 86.577 26.816 1.00 24.60 N +ATOM 1622 CA LEU B 5 56.996 85.756 25.610 1.00 28.12 C +ATOM 1623 C LEU B 5 58.500 85.546 25.375 1.00 29.59 C +ATOM 1624 O LEU B 5 59.340 86.110 26.084 1.00 25.36 O +ATOM 1625 CB LEU B 5 56.427 86.462 24.374 1.00 28.78 C +ATOM 1626 CG LEU B 5 54.953 86.856 24.493 1.00 34.00 C +ATOM 1627 CD1 LEU B 5 54.418 87.505 23.212 1.00 39.31 C +ATOM 1628 CD2 LEU B 5 54.035 85.668 24.776 1.00 35.03 C +ATOM 1629 N THR B 6 58.789 84.739 24.375 1.00 36.94 N +ATOM 1630 CA THR B 6 60.168 84.413 23.938 1.00 46.93 C +ATOM 1631 C THR B 6 60.429 84.992 22.530 1.00 53.45 C +ATOM 1632 O THR B 6 60.035 84.497 21.525 1.00 55.77 O +ATOM 1633 CB THR B 6 60.274 82.890 23.673 1.00 47.77 C +ATOM 1634 OG1 THR B 6 59.175 82.194 24.254 1.00 50.02 O +ATOM 1635 CG2 THR B 6 61.554 82.237 24.171 1.00 47.99 C +ATOM 1636 N GLY B 7 61.060 86.100 22.224 1.00 57.31 N +ATOM 1637 CA GLY B 7 61.287 86.364 20.727 1.00 59.28 C +ATOM 1638 C GLY B 7 62.799 86.350 20.621 1.00 61.25 C +ATOM 1639 O GLY B 7 63.375 85.252 20.478 1.00 61.03 O +ATOM 1640 OXT GLY B 7 62.159 83.147 19.227 1.00 65.40 O +TER 1641 GLY B 7 +HETATM 1642 O HOH A2000 31.262 74.913 20.096 1.00 27.12 O +HETATM 1643 O HOH A2001 63.186 74.696 29.141 1.00 11.94 O +HETATM 1644 O HOH A2002 47.128 83.578 30.497 1.00 20.08 O +HETATM 1645 O HOH A2003 60.294 76.192 31.242 1.00 15.56 O +HETATM 1646 O HOH A2004 69.178 95.995 37.253 1.00 16.62 O +HETATM 1647 O HOH A2005 41.248 100.089 21.526 1.00 21.55 O +HETATM 1648 O HOH A2007 52.514 103.239 30.234 1.00 23.57 O +HETATM 1649 O HOH A2008 51.615 78.054 36.524 1.00 32.51 O +HETATM 1650 O HOH A2009 30.453 72.503 23.339 1.00 18.63 O +HETATM 1651 O HOH A2012 62.334 76.541 35.303 1.00 12.09 O +HETATM 1652 O HOH A2013 70.058 75.402 35.499 1.00 32.61 O +HETATM 1653 O HOH A2015 35.460 80.468 17.922 1.00 18.63 O +HETATM 1654 O HOH A2016 56.033 82.167 39.038 1.00 29.52 O +HETATM 1655 O HOH A2017 54.306 90.409 24.173 1.00 26.77 O +HETATM 1656 O HOH A2018 43.551 100.984 20.110 1.00 21.26 O +HETATM 1657 O HOH A2020 67.963 81.104 33.149 1.00 20.33 O +HETATM 1658 O HOH A2021 32.260 75.105 34.753 1.00 21.13 O +HETATM 1659 O HOH A2022 69.517 103.464 41.826 1.00 18.63 O +HETATM 1660 O HOH A2023 67.251 73.217 30.472 1.00 39.81 O +HETATM 1661 O HOH A2024 50.732 76.257 33.862 1.00 21.61 O +HETATM 1662 O HOH A2025 73.078 84.565 40.597 1.00 33.12 O +HETATM 1663 O HOH A2026 37.851 96.101 24.968 1.00 18.16 O +HETATM 1664 O HOH A2027 39.347 63.112 29.953 1.00 24.05 O +HETATM 1665 O HOH A2028 56.103 110.796 21.204 1.00 29.34 O +HETATM 1666 O HOH A2029 74.535 89.745 33.717 1.00 19.69 O +HETATM 1667 O HOH A2030 35.089 78.588 34.055 1.00 7.91 O +HETATM 1668 O HOH A2032 74.654 108.258 30.324 1.00 22.72 O +HETATM 1669 O HOH A2033 57.912 77.503 31.198 1.00 14.41 O +HETATM 1670 O HOH A2034 38.143 87.030 18.932 1.00 17.75 O +HETATM 1671 O HOH A2035 43.269 67.862 27.340 1.00 20.08 O +HETATM 1672 O HOH A2036 41.220 66.940 36.390 1.00 26.22 O +HETATM 1673 O HOH A2037 76.924 87.058 31.521 1.00 23.08 O +HETATM 1674 O HOH A2038 28.974 70.565 40.074 1.00 25.36 O +HETATM 1675 O HOH A2039 43.896 61.778 29.194 1.00 39.62 O +HETATM 1676 O HOH A2041 53.377 97.309 37.066 1.00 42.16 O +HETATM 1677 O HOH A2042 46.579 106.150 28.001 1.00 38.11 O +HETATM 1678 O HOH A2044 62.150 79.397 24.390 1.00 34.75 O +HETATM 1679 O HOH A2045 52.441 108.727 21.192 1.00 54.78 O +HETATM 1680 O HOH A2046 38.513 89.870 15.625 1.00 37.79 O +HETATM 1681 O HOH A2047 51.815 98.689 34.523 1.00 22.16 O +HETATM 1682 O HOH A2048 29.724 67.885 38.884 1.00 42.74 O +HETATM 1683 O HOH A2049 33.482 91.423 31.456 1.00 36.93 O +HETATM 1684 O HOH A2051 37.637 86.636 16.113 1.00 56.10 O +HETATM 1685 O HOH A2052 59.453 92.054 27.500 1.00 10.66 O +HETATM 1686 O HOH A2053 74.503 90.822 31.318 1.00 12.81 O +HETATM 1687 O HOH A2054 76.154 88.934 29.660 1.00 8.18 O +HETATM 1688 O HOH A2055 51.839 96.154 21.477 1.00 22.20 O +HETATM 1689 O HOH A2056 38.495 92.581 31.005 1.00 27.06 O +HETATM 1690 O HOH A2057 40.561 107.095 23.029 1.00 29.19 O +HETATM 1691 O HOH A2058 66.857 91.179 38.361 1.00 18.11 O +HETATM 1692 O HOH A2059 46.742 89.898 31.935 1.00 37.94 O +HETATM 1693 O HOH A2060 41.296 68.900 25.771 1.00 28.68 O +HETATM 1694 O HOH A2063 57.924 100.195 21.081 1.00 31.41 O +HETATM 1695 O HOH A2064 24.275 71.637 30.117 1.00 47.61 O +HETATM 1696 O HOH A2065 62.422 115.286 17.626 1.00 54.81 O +HETATM 1697 O HOH A2067 29.521 72.251 20.754 1.00 19.59 O +HETATM 1698 O HOH A2068 36.917 87.403 30.603 1.00 30.17 O +HETATM 1699 O HOH A2070 68.540 96.499 22.024 1.00 22.11 O +HETATM 1700 O HOH A2072 74.285 95.707 30.608 1.00 15.98 O +HETATM 1701 O HOH A2077 50.847 104.556 31.716 1.00 33.04 O +HETATM 1702 O HOH A2078 29.548 62.932 20.133 1.00 40.79 O +HETATM 1703 O HOH A2080 47.695 72.626 29.140 1.00 27.99 O +HETATM 1704 O HOH A2081 56.807 95.707 21.097 1.00 51.22 O +HETATM 1705 O HOH A2082 80.131 107.638 37.703 1.00 29.33 O +HETATM 1706 O HOH A2083 30.114 89.119 26.818 1.00 40.95 O +HETATM 1707 O HOH A2084 65.995 86.825 20.086 1.00 43.84 O +HETATM 1708 O HOH A2085 62.671 80.214 38.211 1.00 10.31 O +HETATM 1709 O HOH A2086 65.113 77.848 35.200 1.00 24.34 O +HETATM 1710 O HOH A2087 59.998 85.727 43.621 1.00 16.56 O +HETATM 1711 O HOH A2088 41.105 97.298 22.065 1.00 26.94 O +HETATM 1712 O HOH A2089 70.434 76.733 32.658 1.00 27.03 O +HETATM 1713 O HOH A2092 31.350 77.784 19.832 1.00 31.48 O +HETATM 1714 O HOH A2093 28.273 71.908 32.742 1.00 20.44 O +HETATM 1715 O HOH A2094 42.247 77.636 16.211 1.00 47.40 O +HETATM 1716 O HOH A2095 58.125 97.795 41.274 1.00 33.96 O +HETATM 1717 O HOH A2098 59.969 106.451 34.991 1.00 27.78 O +HETATM 1718 O HOH A2099 54.259 90.131 37.562 1.00 18.50 O +HETATM 1719 O HOH A2100 41.575 70.872 23.808 1.00 32.22 O +HETATM 1720 O HOH A2101 50.625 95.310 33.248 1.00 28.63 O +HETATM 1721 O HOH A2102 65.704 116.613 25.462 1.00 35.03 O +HETATM 1722 O HOH A2104 73.173 104.284 21.799 1.00 37.85 O +HETATM 1723 O HOH A2105 57.269 92.793 20.802 1.00 24.88 O +HETATM 1724 O HOH A2106 48.027 83.104 17.359 1.00 30.69 O +HETATM 1725 O HOH A2107 75.635 115.127 30.852 1.00 59.40 O +HETATM 1726 O HOH A2108 41.692 107.610 20.699 1.00 38.97 O +HETATM 1727 O HOH A2110 39.477 67.312 20.828 1.00 52.61 O +HETATM 1728 O HOH A2111 31.318 68.860 32.080 1.00 23.54 O +HETATM 1729 O HOH A2113 35.430 76.011 33.522 1.00 11.78 O +HETATM 1730 O HOH A2114 61.537 108.215 31.512 1.00 25.10 O +HETATM 1731 O HOH A2116 54.831 95.057 18.128 1.00 32.64 O +HETATM 1732 O HOH A2121 68.171 77.747 26.941 1.00 37.21 O +HETATM 1733 O HOH A2122 31.521 70.360 17.378 1.00 39.87 O +HETATM 1734 O HOH A2123 29.346 60.141 28.372 1.00 36.80 O +HETATM 1735 O HOH A2125 36.640 74.600 31.634 1.00 21.38 O +HETATM 1736 O HOH A2126 59.868 92.152 22.194 1.00 36.94 O +HETATM 1737 O HOH A2127 31.165 88.938 18.521 1.00 43.77 O +HETATM 1738 O HOH A2128 46.625 78.982 22.235 1.00 59.21 O +HETATM 1739 O HOH A2129 74.033 105.891 41.823 1.00 43.66 O +HETATM 1740 O HOH A2130 70.569 94.222 23.929 1.00 25.83 O +HETATM 1741 O HOH A2131 67.635 104.248 44.486 1.00 43.04 O +HETATM 1742 O HOH A2133 27.560 65.163 32.704 1.00 37.96 O +HETATM 1743 O HOH A2134 67.030 76.056 28.928 1.00 27.32 O +HETATM 1744 O HOH A2135 74.602 84.802 35.248 1.00 21.83 O +HETATM 1745 O HOH A2136 44.107 88.892 21.907 1.00 27.53 O +HETATM 1746 O HOH A2137 58.517 89.128 25.613 1.00 25.33 O +HETATM 1747 O HOH A2138 74.840 97.563 34.434 1.00 38.18 O +HETATM 1748 O HOH A2139 34.332 73.763 17.913 1.00 26.51 O +HETATM 1749 O HOH A2140 56.771 90.517 41.940 1.00 25.19 O +HETATM 1750 O HOH A2142 46.673 89.099 25.335 1.00 38.29 O +HETATM 1751 O HOH A2143 39.540 84.606 15.533 1.00 41.41 O +HETATM 1752 O HOH A2145 70.733 76.837 26.625 1.00 48.96 O +HETATM 1753 O HOH A2146 41.493 64.448 37.687 1.00 26.56 O +HETATM 1754 O HOH A2147 42.735 96.043 20.165 1.00 36.25 O +HETATM 1755 O HOH A2148 30.237 81.197 17.038 1.00 37.45 O +HETATM 1756 O HOH A2149 76.928 104.878 36.573 1.00 23.95 O +HETATM 1757 O HOH A2150 58.054 97.486 18.621 1.00 58.70 O +HETATM 1758 O HOH A2151 37.237 66.311 43.449 1.00 48.03 O +HETATM 1759 O HOH A2153 48.322 102.248 23.596 1.00 29.42 O +HETATM 1760 O HOH A2157 59.866 109.360 43.457 1.00 26.73 O +HETATM 1761 O HOH A2158 57.473 77.350 24.461 1.00 33.01 O +HETATM 1762 O HOH A2159 51.902 76.192 27.013 1.00 20.75 O +HETATM 1763 O HOH A2161 71.697 108.254 23.681 1.00 38.06 O +HETATM 1764 O HOH A2162 42.996 65.040 26.740 1.00 29.06 O +HETATM 1765 O HOH A2163 40.882 82.665 13.194 1.00 24.81 O +HETATM 1766 O HOH A2164 34.117 67.699 20.500 1.00 28.37 O +HETATM 1767 O HOH A2165 33.828 93.536 22.058 1.00 36.31 O +HETATM 1768 O HOH A2167 77.236 88.420 27.237 1.00 30.62 O +HETATM 1769 O HOH A2168 75.024 93.291 37.519 1.00 56.70 O +HETATM 1770 O HOH A2169 67.355 83.814 20.350 1.00 31.97 O +HETATM 1771 O HOH A2171 41.697 75.517 17.729 1.00 33.33 O +HETATM 1772 O HOH A2172 60.682 97.409 43.872 1.00 32.37 O +HETATM 1773 O HOH A2173 42.134 57.091 32.672 1.00 30.05 O +HETATM 1774 O HOH A2174 57.078 99.089 16.351 1.00 60.49 O +HETATM 1775 O HOH A2175 53.057 78.754 23.619 1.00 47.03 O +HETATM 1776 O HOH A2176 67.088 70.937 32.001 1.00 51.93 O +HETATM 1777 O HOH A2177 32.177 92.775 25.624 1.00 28.55 O +HETATM 1778 O HOH A2178 74.348 106.582 21.081 1.00 59.69 O +HETATM 1779 O HOH A2179 65.745 73.719 28.065 1.00 49.76 O +HETATM 1780 O HOH A2181 50.898 85.717 23.716 1.00 38.40 O +HETATM 1781 O HOH A2182 47.458 85.687 19.975 1.00 44.48 O +HETATM 1782 O HOH A2185 46.526 75.164 25.388 1.00 38.39 O +HETATM 1783 O HOH A2186 30.443 57.255 29.159 1.00 43.21 O +HETATM 1784 O HOH A2188 36.512 89.980 30.158 1.00 33.63 O +HETATM 1785 O HOH A2191 50.781 95.327 35.959 1.00 43.33 O +HETATM 1786 O HOH A2192 37.795 95.717 22.105 1.00 31.95 O +HETATM 1787 O HOH A2193 48.457 106.587 19.286 1.00 34.27 O +HETATM 1788 O HOH A2194 72.456 112.692 35.369 1.00 43.68 O +HETATM 1789 O HOH A2195 57.008 71.015 24.109 1.00 52.43 O +HETATM 1790 O HOH A2196 76.802 112.002 33.041 1.00 28.25 O +HETATM 1791 O HOH A2197 52.112 107.578 34.651 1.00 40.89 O +HETATM 1792 O HOH A2198 26.031 88.946 31.390 1.00 45.22 O +HETATM 1793 O HOH A2199 75.285 110.439 20.369 1.00 76.33 O +HETATM 1794 O HOH A2200 70.260 99.333 23.836 1.00 38.40 O +HETATM 1795 O HOH A2202 63.003 104.236 45.148 1.00 39.57 O +HETATM 1796 O HOH A2204 48.172 73.411 26.600 1.00 33.57 O +HETATM 1797 O HOH A2205 66.493 117.929 27.822 1.00 34.65 O +HETATM 1798 O HOH A2206 47.607 85.202 32.698 1.00 53.37 O +HETATM 1799 O HOH A2207 40.817 62.458 27.881 1.00 41.86 O +HETATM 1800 O HOH A2208 42.880 71.937 38.469 1.00 52.16 O +HETATM 1801 O HOH A2209 63.452 109.878 19.936 1.00 71.08 O +HETATM 1802 O HOH A2210 77.193 91.594 35.939 1.00 38.10 O +HETATM 1803 O HOH A2212 75.795 85.191 40.887 1.00 22.01 O +HETATM 1804 O HOH A2213 39.732 70.213 21.974 1.00 37.92 O +HETATM 1805 O HOH A2215 72.157 89.929 40.647 1.00 35.24 O +HETATM 1806 O HOH A2216 32.109 79.244 16.832 1.00 57.67 O +HETATM 1807 O HOH A2218 56.284 82.046 24.800 1.00 35.02 O +HETATM 1808 O HOH A2219 24.096 61.171 27.076 1.00 45.37 O +HETATM 1809 O HOH A2221 52.069 93.076 36.860 1.00 62.13 O +HETATM 1810 O HOH A2222 62.488 107.720 18.666 1.00 48.07 O +HETATM 1811 O HOH A2225 62.611 101.721 45.700 1.00 35.70 O +HETATM 1812 O HOH A2230 52.889 104.889 36.162 1.00 47.93 O +HETATM 1813 O HOH A2231 51.736 100.863 31.496 1.00 24.42 O +HETATM 1814 O HOH A2233 44.232 73.446 40.851 1.00 38.76 O +HETATM 1815 O HOH A2234 33.232 57.839 29.374 1.00 40.67 O +HETATM 1816 O HOH A3200 75.721 93.410 31.296 1.00 15.30 O +HETATM 1817 O HOH A3203 31.463 74.575 37.330 1.00 18.51 O +HETATM 1818 O HOH A3204 76.739 94.799 33.967 1.00 33.60 O +HETATM 1819 O HOH A3206 36.279 93.963 20.965 1.00 20.44 O +HETATM 1820 O HOH A3208 44.900 80.800 19.876 1.00 22.51 O +HETATM 1821 O HOH A3210 63.117 71.893 35.308 1.00 37.46 O +HETATM 1822 O HOH A3212 75.023 110.024 32.608 1.00 32.95 O +HETATM 1823 O HOH A3214 71.924 85.959 42.633 1.00 23.53 O +HETATM 1824 O HOH A3215 52.030 89.151 23.394 1.00 31.61 O +HETATM 1825 O HOH A3216 60.272 102.838 19.570 1.00 27.33 O +HETATM 1826 O HOH A3217 41.121 82.509 33.632 1.00 46.45 O +HETATM 1827 O HOH A3218 75.579 87.180 34.082 1.00 23.88 O +HETATM 1828 O HOH A3220 70.513 78.025 41.638 1.00 33.48 O +HETATM 1829 O HOH A3221 47.773 115.094 28.487 1.00 29.34 O +HETATM 1830 O HOH A3222 67.195 105.564 22.098 1.00 35.92 O +HETATM 1831 O HOH A3223 36.215 65.736 21.502 1.00 36.71 O +HETATM 1832 O HOH A3224 61.650 77.763 38.664 1.00 48.52 O +HETATM 1833 O HOH A3226 49.099 95.545 20.037 1.00 56.14 O +HETATM 1834 O HOH A3227 24.850 75.199 35.654 1.00 54.43 O +HETATM 1835 O HOH A3228 44.620 102.501 22.119 1.00 27.12 O +HETATM 1836 O HOH A3229 55.229 74.269 25.208 1.00 48.08 O +HETATM 1837 O HOH A3230 34.263 99.122 27.358 1.00 29.82 O +HETATM 1838 O HOH A3232 36.629 76.734 15.733 1.00 46.65 O +HETATM 1839 O HOH A3233 37.144 66.955 19.261 1.00 55.55 O +HETATM 1840 O HOH A3235 66.951 106.423 28.380 1.00 46.69 O +HETATM 1841 O HOH A3236 57.734 105.658 41.253 1.00 37.57 O +HETATM 1842 O HOH A3238 36.196 93.943 30.529 1.00 35.95 O +HETATM 1843 O HOH A3239 39.391 70.721 46.827 1.00 33.78 O +HETATM 1844 O HOH A3240 65.796 109.243 45.046 1.00 33.87 O +HETATM 1845 O HOH A3242 68.711 81.915 42.760 1.00 27.19 O +HETATM 1846 O HOH A3243 43.361 104.832 30.022 1.00 36.43 O +HETATM 1847 O HOH A3244 47.346 85.498 25.962 1.00 37.13 O +HETATM 1848 O HOH A3245 55.576 84.327 40.733 1.00 73.17 O +HETATM 1849 O HOH A3246 58.388 104.655 43.545 1.00 33.95 O +HETATM 1850 O HOH A3247 47.193 77.679 26.079 1.00 44.54 O +HETATM 1851 O HOH A3250 29.273 93.798 18.131 1.00 83.13 O +HETATM 1852 O HOH A3251 74.177 79.963 37.432 1.00 52.57 O +HETATM 1853 O HOH A3252 37.979 100.098 33.848 1.00 75.91 O +HETATM 1854 O HOH A3253 51.669 81.446 25.621 1.00 43.85 O +HETATM 1855 O HOH A3254 67.363 120.322 50.160 1.00 48.98 O +HETATM 1856 O HOH A3257 48.891 88.265 32.231 1.00 64.98 O +HETATM 1857 O HOH A3258 60.762 105.139 44.290 1.00 37.33 O +HETATM 1858 O HOH B2019 50.390 91.316 30.347 1.00 14.80 O +HETATM 1859 O HOH B2120 52.523 83.285 37.358 1.00 36.37 O +HETATM 1860 O HOH B2141 53.736 85.649 36.943 1.00 30.58 O +HETATM 1861 O HOH B2201 56.051 89.275 26.557 1.00 21.54 O +HETATM 1862 O HOH B2227 48.907 82.945 37.852 1.00 33.09 O +HETATM 1863 O HOH B3234 59.065 79.396 23.994 1.00 42.64 O +HETATM 1864 O HOH B3256 46.170 94.212 30.067 1.00 81.20 O +MASTER 301 0 0 6 9 0 0 6 1862 2 0 18 +END diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber.inp b/examples/unres/MD/Multichain/ala10x2_gab-ber.inp new file mode 100644 index 0000000..0728f6e --- /dev/null +++ b/examples/unres/MD/Multichain/ala10x2_gab-ber.inp @@ -0,0 +1,28 @@ +2xAla10 +SEED=-3059743 MD PDBOUT +nstep=100000 ntwx=100 ntwe=10 dt=0.10 lang=0 tbf=1 tau_bath=1.0 t_bath=298 & +MDPDB +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 WSCCOR=0.00000 & +CUTOFF=7.00000 WCORR4=0.00000 +23 + D Ala Ala Ala Ala Ala Ala Ala Ala Ala Ala D Ala Ala Ala Ala Ala Ala Ala Ala + Ala Ala D + 0 + 0 + 104.9286 87.6954 81.9040 82.4664 84.4658 83.9446 85.3958 91.4490 + 94.6016 101.8618 119.3634 94.3628 96.2641 138.1186 96.2995 129.7022 + 109.4446 106.3486 106.0416 108.7182 110.0000 + -100.4302 72.4264 66.0265 51.4337 53.5083 60.5686 44.1766 67.6037 + -72.8136 -61.9155 -75.8939 67.3579 129.7011 -95.5708 63.9717 -74.5043 + -122.3059 -134.6048 92.1133 60.0000 + 102.3561 120.0919 152.3636 134.9756 122.3426 152.1780 159.0518 100.5580 + 139.9612 120.0000 120.0000 117.4525 137.0250 146.2899 120.0000 93.9014 + 101.0251 113.0432 93.7775 153.8351 150.0000 + -82.3166 -56.6854 85.0901 -88.6662 -140.9453 38.0240 179.4707 -73.0903 + -144.7967 -120.0000 -1200000 -133.1635 -106.6593 -130.3055 -120.0000 -102.7467 + -111.6412 -122.0445 -102.3738 -143.3033 -110.0000 +0 0 0 0 0 0 +0 0 0 0 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber.intin b/examples/unres/MD/Multichain/ala10x2_gab-ber.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber.out_GB000 b/examples/unres/MD/Multichain/ala10x2_gab-ber.out_GB000 new file mode 100644 index 0000000..bd7e277 --- /dev/null +++ b/examples/unres/MD/Multichain/ala10x2_gab-ber.out_GB000 @@ -0,0 +1,66619 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : ala10x2_gab-ber.inp + Output file : ala10x2_gab-ber.out_GB000 + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + SCp potential file : /users/adam/unres/PARAM/scp.parm + Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm + Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm + Threading database : /users/adam/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 4/25/08 7:29PM by adam + ++++ Compile info ++++ + Version 2.3 build 3385 + compiled Mon Feb 20 13:36:59 2012 + compiled by aks255@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.8-68.fc13.x86_64 + OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 + flags: + CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\ + -DPGI -DSPLITELE -DISNAN -DAMD64 \\ + -DPROCOR -DLANG0 \\ + -DCRYST_BOND -DCRYST_THETA -DCRYST_SC + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + CFLAGS = -DSGI -c + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed= -3059743 + ran_num 0.781354584299726 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 1 + DISTCHAINMAX 5.00000000000000 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 100000 + Initial time step of numerical integration: 0.10000 natural units + 4.89000 fs +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10 + Frequency of coordinate output: 100 +Berendsen bath calculation + Temperature: 298.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 1000 steps + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.717333 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.991522 (torsional) +WTORD= 1.574322 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160731 (multi-body 3-rd order) +WCORR4= 0.429487 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.691122 (turns, 3rd order) +WTURN4= 0.663253 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 + ITEL + 1 21 0 + 2 9 1 + 3 9 1 + 4 9 1 + 5 9 1 + 6 9 1 + 7 9 1 + 8 9 1 + 9 9 1 + 10 9 1 + 11 9 0 + 12 21 0 + 13 9 1 + 14 9 1 + 15 9 1 + 16 9 1 + 17 9 1 + 18 9 1 + 19 9 1 + 20 9 1 + 21 9 1 + 22 9 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ALA 2 -180.0 180.0 +ALA 3 -180.0 180.0 +ALA 4 -180.0 180.0 +ALA 5 -180.0 180.0 +ALA 6 -180.0 180.0 +ALA 7 -180.0 180.0 +ALA 8 -180.0 180.0 +ALA 9 -180.0 180.0 +ALA 10 -180.0 180.0 +ALA 11 -180.0 180.0 +D 12 -180.0 180.0 +ALA 13 -180.0 180.0 +ALA 14 -180.0 180.0 +ALA 15 -180.0 180.0 +ALA 16 -180.0 180.0 +ALA 17 -180.0 180.0 +ALA 18 -180.0 180.0 +ALA 19 -180.0 180.0 +ALA 20 -180.0 180.0 +ALA 21 -180.0 180.0 +ALA 22 -180.0 180.0 +D 23 -180.0 180.0 + NZ_START= 2 NZ_END= 22 + IZ_SC= 0 +Initial geometry will be read in. + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.800 0.000 0.000 0.743 102.356 -82.317 +ALA 3 3.800 104.929 0.000 0.743 120.092 -56.685 +ALA 4 3.800 87.695 -100.430 0.743 152.364 85.090 +ALA 5 3.800 81.904 72.426 0.743 134.976 -88.666 +ALA 6 3.800 82.466 66.026 0.743 122.343 -140.945 +ALA 7 3.800 84.466 51.434 0.743 152.178 38.024 +ALA 8 3.800 83.945 53.508 0.743 159.052 179.471 +ALA 9 3.800 85.396 60.569 0.743 100.558 -73.090 +ALA 10 3.800 91.449 44.177 0.743 139.961 -144.797 +ALA 11 3.800 94.602 67.604 0.743 120.000 -120.000 +D 12 3.800 101.862 -72.814 0.000 120.000********** +ALA 13 3.800 119.363 -61.916 0.743 117.453 -133.163 +ALA 14 3.800 94.363 -75.894 0.743 137.025 -106.659 +ALA 15 3.800 96.264 67.358 0.743 146.290 -130.305 +ALA 16 3.800 138.119 129.701 0.743 120.000 -120.000 +ALA 17 3.800 96.299 -95.571 0.743 93.901 -102.747 +ALA 18 3.800 129.702 63.972 0.743 101.025 -111.641 +ALA 19 3.800 109.445 -74.504 0.743 113.043 -122.044 +ALA 20 3.800 106.349 -122.306 0.743 93.778 -102.374 +ALA 21 3.800 106.042 -134.605 0.743 153.835 -143.303 +ALA 22 3.800 108.718 92.113 0.743 150.000 -110.000 +D 23 3.800 110.000 60.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.24278 0.10233 -0.00955 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.43501 -0.24327 0.27046 -0.27107 0.01038 -0.07874 + 3 0.14928 -0.06893 -0.25101 0.19370 -0.08199 -0.26211 + 4 0.16552 0.48441 -0.43104 0.15510 0.28056 0.01485 + 5 -0.22275 -0.43005 0.47533 -0.21617 -0.44028 0.40944 + 6 0.02681 0.29247 -0.14241 0.16341 0.41428 -0.00802 + 7 -0.01301 -0.12580 0.03939 0.07932 -0.14312 0.04057 + 8 -0.02001 0.01193 0.07837 -0.04201 -0.32932 0.02889 + 9 0.29087 -0.23749 -0.04467 0.05248 -0.00205 -0.15725 + 10 -0.25992 0.20232 -0.18286 -0.00732 0.14605 0.05413 + 11 0.19229 -0.00170 0.15256 -0.15172 0.26923 0.08458 + 12 -0.22908 0.10840 0.03366 0.00000 0.00000 0.00000 + 13 0.13362 -0.17169 0.05937 -0.00850 -0.18548 -0.02768 + 14 0.12895 0.12192 -0.11321 -0.09889 0.19942 0.05533 + 15 -0.33372 -0.04797 0.35582 -0.16145 0.11971 -0.07809 + 16 0.03950 -0.04116 -0.37799 0.10132 -0.02038 -0.30442 + 17 0.18359 0.00878 0.34776 0.11953 -0.06983 0.06904 + 18 0.00084 0.14304 -0.37732 -0.15183 0.01224 -0.23610 + 19 -0.09192 -0.11210 0.02168 -0.25717 -0.20838 0.03757 + 20 -0.01673 0.10352 0.13424 -0.00673 0.01800 0.18493 + 21 -0.09524 0.02934 -0.03738 -0.07727 0.00418 -0.19083 + 22 0.00000 0.00000 0.00000 0.06487 -0.23362 0.00063 + 23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + -4.687781947748726E-018 -1.000060148853061E-017 -2.668129225260316E-017 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ALA( 2) 3.80000 0.00000 0.00000 3.97382 0.06696 0.71927 +ALA( 3) 4.77894 -3.67174 0.00000 5.42107 -4.03173 -0.10063 +ALA( 4) 5.40376 -3.34701 3.73419 5.88005 -3.66480 4.20770 +ALA( 5) 1.60715 -3.20688 3.81267 1.21445 -2.70461 3.43115 +ALA( 6) 1.94839 -6.79081 2.59652 1.85769 -6.53003 1.90672 +ALA( 7) 4.28674 -7.18710 5.56554 4.79532 -7.53927 5.97708 +ALA( 8) 1.35234 -5.80840 7.54758 1.47103 -5.17274 7.91351 +ALA( 9) -0.53224 -8.86183 6.29662 -0.36841 -8.97743 5.58118 +ALA( 10) 2.43549 -11.11658 7.03737 2.76906 -11.06128 6.37577 +ALA( 11) 2.18504 -10.72111 10.80843 2.53435 -11.37249 10.88417 +D ( 12) 3.43786 -7.16826 11.30614 3.43786 -7.16826 11.30614 +ALA( 13) 6.99461 -6.28836 10.29851 6.67821 -5.64121 10.11649 +ALA( 14) 8.57536 -7.97729 13.31326 8.40740 -7.60241 13.93237 +ALA( 15) 7.65918 -11.53050 12.32568 7.09410 -11.24628 11.93587 +ALA( 16) 9.38152 -14.89751 11.95581 8.83263 -15.22880 12.33132 +ALA( 17) 10.03694 -14.62275 8.22286 9.38181 -14.27447 8.26231 +ALA( 18) 12.21420 -12.16088 6.31531 12.01555 -12.62188 5.76752 +ALA( 19) 10.48638 -8.77881 6.18806 11.04175 -8.60806 6.65115 +ALA( 20) 10.10763 -7.90895 2.50840 9.39215 -7.84425 2.69799 +ALA( 21) 11.17729 -4.27813 2.17220 10.62022 -3.90150 2.48822 +ALA( 22) 14.88269 -4.17086 1.33644 15.29335 -4.14786 1.95521 +D ( 23) 15.53128 -5.99782 -1.93182 15.53128 -5.99782 -1.93182 + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.800 0.000 0.000 0.743 102.356 -82.317 +ALA 3 3.800 104.929 0.000 0.743 120.092 -56.685 +ALA 4 3.800 87.695 -100.430 0.743 152.364 85.090 +ALA 5 3.800 81.904 72.426 0.743 134.976 -88.666 +ALA 6 3.800 82.466 66.026 0.743 122.343 -140.945 +ALA 7 3.800 84.466 51.434 0.743 152.178 38.024 +ALA 8 3.800 83.945 53.508 0.743 159.052 179.471 +ALA 9 3.800 85.396 60.569 0.743 100.558 -73.090 +ALA 10 3.800 91.449 44.177 0.743 139.961 -144.797 +ALA 11 3.800 94.602 67.604 0.743 120.000 -120.000 +D 12 3.800 101.862 -72.814 0.000 180.000 180.000 +ALA 13 3.800 119.363 -61.916 0.743 117.453 -133.163 +ALA 14 3.800 94.363 -75.894 0.743 137.025 -106.659 +ALA 15 3.800 96.264 67.358 0.743 146.290 -130.305 +ALA 16 3.800 138.119 129.701 0.743 120.000 -120.000 +ALA 17 3.800 96.299 -95.571 0.743 93.901 -102.747 +ALA 18 3.800 129.702 63.972 0.743 101.025 -111.641 +ALA 19 3.800 109.445 -74.504 0.743 113.043 -122.045 +ALA 20 3.800 106.349 -122.306 0.743 93.777 -102.374 +ALA 21 3.800 106.042 -134.605 0.743 153.835 -143.303 +ALA 22 3.800 108.718 92.113 0.743 150.000 -110.000 +D 23 3.800 110.000 60.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -3.760896E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.453002E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.970121E+01 WEIGHT= 7.173326D-01 (p-p) +EVDWPP= 3.111807E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 7.195274E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.331728E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 2.267664E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 1.774785E+01 WEIGHT= 1.991522D+00 (torsional) +ETORSD= 2.161436E+00 WEIGHT= 1.574322D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.984001E+01 WEIGHT= 4.294872D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.943188E+00 WEIGHT= 1.607308D-01 (electrostatic-local) +ETURN3= 1.920213E+01 WEIGHT= 1.691122D+00 (turns, 3rd order) +ETURN4= -5.915623E+00 WEIGHT= 6.632532D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 1.155877E+01 (total) + +Initial: + Kinetic energy 3.08068E+01 + Potential energy 1.15588E+01 + Total energy 4.23656E+01 + + Maximum acceleration 9.15010E-01 + +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 20 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 7 D 12 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 11 ALA 14 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1340426705179 + VDW energy between peptide-group centers: -19.0390221559870 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50818 + 2 ALA 3 ALA 5 -0.86069 + 3 ALA 3 ALA 6 -0.36483 + 4 ALA 4 ALA 6 -1.20409 + 5 ALA 4 ALA 7 -0.39105 + 6 ALA 5 ALA 7 -0.96449 + 7 ALA 6 ALA 8 -0.90943 + 8 ALA 7 ALA 9 -0.85265 + 9 ALA 7 ALA 10 -0.33213 + 10 ALA 8 ALA 10 -1.07670 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50818 + 2 ALA 3 ALA 5 -0.86069 + 3 ALA 3 ALA 6 -0.36483 + 4 ALA 4 ALA 6 -1.20409 + 5 ALA 4 ALA 7 -0.39105 + 6 ALA 5 ALA 7 -0.96449 + 7 ALA 6 ALA 8 -0.90943 + 8 ALA 7 ALA 9 -0.85265 + 9 ALA 7 ALA 10 -0.33213 + 10 ALA 8 ALA 10 -1.07670 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 7 D 12 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9740385299367 + VDW energy between peptide-group centers: -16.5612686088433 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.10904 + 2 ALA 3 ALA 6 -0.57033 + 3 ALA 4 ALA 6 -1.39899 + 4 ALA 4 ALA 7 -0.75900 + 5 ALA 5 ALA 7 -1.40215 + 6 ALA 5 ALA 8 -0.75707 + 7 ALA 6 ALA 8 -1.41612 + 8 ALA 6 ALA 9 -0.67424 + 9 ALA 7 ALA 9 -1.36596 + 10 ALA 7 ALA 10 -0.44950 + 11 ALA 8 ALA 10 -1.41531 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.10904 + 2 ALA 3 ALA 6 -0.57033 + 3 ALA 4 ALA 6 -1.39899 + 4 ALA 4 ALA 7 -0.75900 + 5 ALA 5 ALA 7 -1.40215 + 6 ALA 5 ALA 8 -0.75707 + 7 ALA 6 ALA 8 -1.41612 + 8 ALA 6 ALA 9 -0.67424 + 9 ALA 7 ALA 9 -1.36596 + 10 ALA 7 ALA 10 -0.44950 + 11 ALA 8 ALA 10 -1.41531 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 7 D 12 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 15 ALA 17 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6784062402777 + VDW energy between peptide-group centers: -17.7486700838144 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79956 + 2 ALA 3 ALA 5 -1.32578 + 3 ALA 3 ALA 6 -0.70525 + 4 ALA 4 ALA 6 -1.62117 + 5 ALA 4 ALA 7 -0.92238 + 6 ALA 5 ALA 7 -1.37945 + 7 ALA 5 ALA 8 -0.57070 + 8 ALA 6 ALA 8 -0.98544 + 9 ALA 6 ALA 9 -0.38201 + 10 ALA 7 ALA 9 -0.91958 + 11 ALA 8 ALA 10 -0.53126 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79956 + 2 ALA 3 ALA 5 -1.32578 + 3 ALA 3 ALA 6 -0.70525 + 4 ALA 4 ALA 6 -1.62117 + 5 ALA 4 ALA 7 -0.92238 + 6 ALA 5 ALA 7 -1.37945 + 7 ALA 5 ALA 8 -0.57070 + 8 ALA 6 ALA 8 -0.98544 + 9 ALA 6 ALA 9 -0.38201 + 10 ALA 7 ALA 9 -0.91958 + 11 ALA 8 ALA 10 -0.53126 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 D 12 + 15 ALA 8 ALA 10 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 16 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1881762523547 + VDW energy between peptide-group centers: -19.1384282202774 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69333 + 2 ALA 3 ALA 5 -1.39154 + 3 ALA 3 ALA 6 -0.49854 + 4 ALA 4 ALA 6 -1.01708 + 5 ALA 4 ALA 7 -0.36810 + 6 ALA 5 ALA 7 -1.18131 + 7 ALA 5 ALA 8 -0.62306 + 8 ALA 6 ALA 8 -1.35139 + 9 ALA 6 ALA 9 -0.50867 + 10 ALA 7 ALA 9 -1.25400 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69333 + 2 ALA 3 ALA 5 -1.39154 + 3 ALA 3 ALA 6 -0.49854 + 4 ALA 4 ALA 6 -1.01708 + 5 ALA 4 ALA 7 -0.36810 + 6 ALA 5 ALA 7 -1.18131 + 7 ALA 5 ALA 8 -0.62306 + 8 ALA 6 ALA 8 -1.35139 + 9 ALA 6 ALA 9 -0.50867 + 10 ALA 7 ALA 9 -1.25400 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7312435096315 + VDW energy between peptide-group centers: -20.3499969604096 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.39892 + 2 ALA 3 ALA 6 -0.45998 + 3 ALA 4 ALA 6 -0.94926 + 4 ALA 4 ALA 7 -0.35655 + 5 ALA 5 ALA 7 -1.09769 + 6 ALA 5 ALA 8 -0.45088 + 7 ALA 6 ALA 8 -1.18733 + 8 ALA 6 ALA 9 -0.46763 + 9 ALA 7 ALA 9 -1.18439 + 10 ALA 19 ALA 21 -0.63599 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.39892 + 2 ALA 3 ALA 6 -0.45998 + 3 ALA 4 ALA 6 -0.94926 + 4 ALA 4 ALA 7 -0.35655 + 5 ALA 5 ALA 7 -1.09769 + 6 ALA 5 ALA 8 -0.45088 + 7 ALA 6 ALA 8 -1.18733 + 8 ALA 6 ALA 9 -0.46763 + 9 ALA 7 ALA 9 -1.18439 + 10 ALA 19 ALA 21 -0.63599 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 16 + 22 ALA 13 ALA 17 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.6664476139060 + VDW energy between peptide-group centers: -19.0842241752885 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52250 + 2 ALA 3 ALA 5 -1.00499 + 3 ALA 3 ALA 6 -0.59823 + 4 ALA 4 ALA 6 -1.79120 + 5 ALA 4 ALA 7 -0.79736 + 6 ALA 5 ALA 7 -1.26522 + 7 ALA 5 ALA 8 -0.58991 + 8 ALA 6 ALA 8 -1.37857 + 9 ALA 6 ALA 9 -0.54781 + 10 ALA 7 ALA 9 -1.23479 + 11 ALA 14 ALA 16 -0.67868 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52250 + 2 ALA 3 ALA 5 -1.00499 + 3 ALA 3 ALA 6 -0.59823 + 4 ALA 4 ALA 6 -1.79120 + 5 ALA 4 ALA 7 -0.79736 + 6 ALA 5 ALA 7 -1.26522 + 7 ALA 5 ALA 8 -0.58991 + 8 ALA 6 ALA 8 -1.37857 + 9 ALA 6 ALA 9 -0.54781 + 10 ALA 7 ALA 9 -1.23479 + 11 ALA 14 ALA 16 -0.67868 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 3 ALA 20 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 13 ALA 17 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8341006038568 + VDW energy between peptide-group centers: -20.3409620544058 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64017 + 2 ALA 3 ALA 5 -1.13269 + 3 ALA 3 ALA 6 -0.42145 + 4 ALA 4 ALA 6 -0.94392 + 5 ALA 4 ALA 7 -0.55671 + 6 ALA 5 ALA 7 -1.43491 + 7 ALA 5 ALA 8 -0.87943 + 8 ALA 6 ALA 8 -1.53782 + 9 ALA 6 ALA 9 -0.55994 + 10 ALA 7 ALA 9 -1.18544 + 11 ALA 8 ALA 10 -0.63187 + 12 ALA 13 ALA 16 -0.37770 + 13 ALA 14 ALA 16 -0.96686 + 14 ALA 19 ALA 21 -1.09027 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64017 + 2 ALA 3 ALA 5 -1.13269 + 3 ALA 3 ALA 6 -0.42145 + 4 ALA 4 ALA 6 -0.94392 + 5 ALA 4 ALA 7 -0.55671 + 6 ALA 5 ALA 7 -1.43491 + 7 ALA 5 ALA 8 -0.87943 + 8 ALA 6 ALA 8 -1.53782 + 9 ALA 6 ALA 9 -0.55994 + 10 ALA 7 ALA 9 -1.18544 + 11 ALA 8 ALA 10 -0.63187 + 12 ALA 13 ALA 16 -0.37770 + 13 ALA 14 ALA 16 -0.96686 + 14 ALA 19 ALA 21 -1.09027 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 10 D 12 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 13 ALA 17 + 20 ALA 13 ALA 18 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0468733832642 + VDW energy between peptide-group centers: -18.9699994959001 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86005 + 2 ALA 3 ALA 5 -1.44211 + 3 ALA 3 ALA 6 -0.37020 + 4 ALA 4 ALA 6 -1.08790 + 5 ALA 4 ALA 7 -0.53720 + 6 ALA 5 ALA 7 -1.56615 + 7 ALA 5 ALA 8 -0.65678 + 8 ALA 6 ALA 8 -1.05908 + 9 ALA 6 ALA 9 -0.38799 + 10 ALA 7 ALA 9 -1.20304 + 11 ALA 7 ALA 10 -0.51305 + 12 ALA 8 ALA 10 -1.23434 + 13 ALA 14 ALA 16 -0.52720 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86005 + 2 ALA 3 ALA 5 -1.44211 + 3 ALA 3 ALA 6 -0.37020 + 4 ALA 4 ALA 6 -1.08790 + 5 ALA 4 ALA 7 -0.53720 + 6 ALA 5 ALA 7 -1.56615 + 7 ALA 5 ALA 8 -0.65678 + 8 ALA 6 ALA 8 -1.05908 + 9 ALA 6 ALA 9 -0.38799 + 10 ALA 7 ALA 9 -1.20304 + 11 ALA 7 ALA 10 -0.51305 + 12 ALA 8 ALA 10 -1.23434 + 13 ALA 14 ALA 16 -0.52720 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3849118140239 + VDW energy between peptide-group centers: -18.5792087741789 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.17344 + 2 ALA 3 ALA 6 -0.58844 + 3 ALA 4 ALA 6 -1.39993 + 4 ALA 4 ALA 7 -0.65398 + 5 ALA 5 ALA 7 -1.33509 + 6 ALA 5 ALA 8 -0.49690 + 7 ALA 6 ALA 8 -1.03810 + 8 ALA 6 ALA 9 -0.41135 + 9 ALA 7 ALA 9 -1.21282 + 10 ALA 7 ALA 10 -0.31136 + 11 ALA 8 ALA 10 -0.87462 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.17344 + 2 ALA 3 ALA 6 -0.58844 + 3 ALA 4 ALA 6 -1.39993 + 4 ALA 4 ALA 7 -0.65398 + 5 ALA 5 ALA 7 -1.33509 + 6 ALA 5 ALA 8 -0.49690 + 7 ALA 6 ALA 8 -1.03810 + 8 ALA 6 ALA 9 -0.41135 + 9 ALA 7 ALA 9 -1.21282 + 10 ALA 7 ALA 10 -0.31136 + 11 ALA 8 ALA 10 -0.87462 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 92.79 +Momenta zeroed out, time 92.79 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6470435343225 + VDW energy between peptide-group centers: -16.7023286551822 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26595 + 2 ALA 3 ALA 6 -0.68752 + 3 ALA 4 ALA 6 -1.23590 + 4 ALA 4 ALA 7 -0.85114 + 5 ALA 5 ALA 7 -1.70543 + 6 ALA 5 ALA 8 -0.61384 + 7 ALA 6 ALA 8 -1.08930 + 8 ALA 6 ALA 9 -0.60304 + 9 ALA 7 ALA 9 -1.41112 + 10 ALA 8 ALA 10 -0.50256 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26595 + 2 ALA 3 ALA 6 -0.68752 + 3 ALA 4 ALA 6 -1.23590 + 4 ALA 4 ALA 7 -0.85114 + 5 ALA 5 ALA 7 -1.70543 + 6 ALA 5 ALA 8 -0.61384 + 7 ALA 6 ALA 8 -1.08930 + 8 ALA 6 ALA 9 -0.60304 + 9 ALA 7 ALA 9 -1.41112 + 10 ALA 8 ALA 10 -0.50256 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.7195707269975 + VDW energy between peptide-group centers: -17.8465339212211 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.56118 + 2 ALA 3 ALA 5 -1.47059 + 3 ALA 3 ALA 6 -0.67174 + 4 ALA 4 ALA 6 -1.25557 + 5 ALA 4 ALA 7 -0.50685 + 6 ALA 5 ALA 7 -1.18413 + 7 ALA 5 ALA 8 -0.44814 + 8 ALA 6 ALA 8 -1.10247 + 9 ALA 6 ALA 9 -0.66946 + 10 ALA 7 ALA 9 -1.51438 + 11 ALA 7 ALA 10 -0.35367 + 12 ALA 8 ALA 10 -0.66789 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.56118 + 2 ALA 3 ALA 5 -1.47059 + 3 ALA 3 ALA 6 -0.67174 + 4 ALA 4 ALA 6 -1.25557 + 5 ALA 4 ALA 7 -0.50685 + 6 ALA 5 ALA 7 -1.18413 + 7 ALA 5 ALA 8 -0.44814 + 8 ALA 6 ALA 8 -1.10247 + 9 ALA 6 ALA 9 -0.66946 + 10 ALA 7 ALA 9 -1.51438 + 11 ALA 7 ALA 10 -0.35367 + 12 ALA 8 ALA 10 -0.66789 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 18 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2966629542430 + VDW energy between peptide-group centers: -17.1587764632980 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58498 + 2 ALA 3 ALA 5 -1.60076 + 3 ALA 3 ALA 6 -0.52896 + 4 ALA 4 ALA 6 -1.05950 + 5 ALA 4 ALA 7 -0.47060 + 6 ALA 5 ALA 7 -1.37467 + 7 ALA 5 ALA 8 -0.78318 + 8 ALA 6 ALA 8 -1.48397 + 9 ALA 6 ALA 9 -0.65249 + 10 ALA 7 ALA 9 -1.14814 + 11 ALA 7 ALA 10 -0.35568 + 12 ALA 8 ALA 10 -0.85495 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58498 + 2 ALA 3 ALA 5 -1.60076 + 3 ALA 3 ALA 6 -0.52896 + 4 ALA 4 ALA 6 -1.05950 + 5 ALA 4 ALA 7 -0.47060 + 6 ALA 5 ALA 7 -1.37467 + 7 ALA 5 ALA 8 -0.78318 + 8 ALA 6 ALA 8 -1.48397 + 9 ALA 6 ALA 9 -0.65249 + 10 ALA 7 ALA 9 -1.14814 + 11 ALA 7 ALA 10 -0.35568 + 12 ALA 8 ALA 10 -0.85495 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9775003498340 + VDW energy between peptide-group centers: -16.7044441373410 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68941 + 2 ALA 3 ALA 5 -1.34120 + 3 ALA 3 ALA 6 -0.50962 + 4 ALA 4 ALA 6 -1.14221 + 5 ALA 4 ALA 7 -0.55487 + 6 ALA 5 ALA 7 -1.56930 + 7 ALA 5 ALA 8 -1.01830 + 8 ALA 6 ALA 8 -1.51128 + 9 ALA 6 ALA 9 -0.45155 + 10 ALA 7 ALA 9 -1.01425 + 11 ALA 7 ALA 10 -0.38164 + 12 ALA 8 ALA 10 -1.17040 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68941 + 2 ALA 3 ALA 5 -1.34120 + 3 ALA 3 ALA 6 -0.50962 + 4 ALA 4 ALA 6 -1.14221 + 5 ALA 4 ALA 7 -0.55487 + 6 ALA 5 ALA 7 -1.56930 + 7 ALA 5 ALA 8 -1.01830 + 8 ALA 6 ALA 8 -1.51128 + 9 ALA 6 ALA 9 -0.45155 + 10 ALA 7 ALA 9 -1.01425 + 11 ALA 7 ALA 10 -0.38164 + 12 ALA 8 ALA 10 -1.17040 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8340362701821 + VDW energy between peptide-group centers: -15.6379234216944 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78936 + 2 ALA 3 ALA 5 -1.25681 + 3 ALA 3 ALA 6 -0.59721 + 4 ALA 4 ALA 6 -1.41669 + 5 ALA 4 ALA 7 -0.94204 + 6 ALA 5 ALA 7 -1.63045 + 7 ALA 5 ALA 8 -0.65562 + 8 ALA 6 ALA 8 -1.17877 + 9 ALA 6 ALA 9 -0.39013 + 10 ALA 7 ALA 9 -1.03282 + 11 ALA 8 ALA 10 -0.66646 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78936 + 2 ALA 3 ALA 5 -1.25681 + 3 ALA 3 ALA 6 -0.59721 + 4 ALA 4 ALA 6 -1.41669 + 5 ALA 4 ALA 7 -0.94204 + 6 ALA 5 ALA 7 -1.63045 + 7 ALA 5 ALA 8 -0.65562 + 8 ALA 6 ALA 8 -1.17877 + 9 ALA 6 ALA 9 -0.39013 + 10 ALA 7 ALA 9 -1.03282 + 11 ALA 8 ALA 10 -0.66646 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6788883746720 + VDW energy between peptide-group centers: -14.5047832052165 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89206 + 2 ALA 3 ALA 5 -1.24013 + 3 ALA 3 ALA 6 -0.61672 + 4 ALA 4 ALA 6 -1.52139 + 5 ALA 4 ALA 7 -0.69762 + 6 ALA 5 ALA 7 -1.47134 + 7 ALA 5 ALA 8 -0.50508 + 8 ALA 6 ALA 8 -1.31666 + 9 ALA 6 ALA 9 -0.51114 + 10 ALA 7 ALA 9 -1.25408 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89206 + 2 ALA 3 ALA 5 -1.24013 + 3 ALA 3 ALA 6 -0.61672 + 4 ALA 4 ALA 6 -1.52139 + 5 ALA 4 ALA 7 -0.69762 + 6 ALA 5 ALA 7 -1.47134 + 7 ALA 5 ALA 8 -0.50508 + 8 ALA 6 ALA 8 -1.31666 + 9 ALA 6 ALA 9 -0.51114 + 10 ALA 7 ALA 9 -1.25408 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6926096506615 + VDW energy between peptide-group centers: -17.5096159260658 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67996 + 2 ALA 2 ALA 5 -0.35519 + 3 ALA 3 ALA 5 -1.60508 + 4 ALA 3 ALA 6 -0.57189 + 5 ALA 4 ALA 6 -0.94193 + 6 ALA 4 ALA 7 -0.35412 + 7 ALA 5 ALA 7 -1.41199 + 8 ALA 5 ALA 8 -0.58740 + 9 ALA 6 ALA 8 -1.39998 + 10 ALA 6 ALA 9 -0.69921 + 11 ALA 7 ALA 9 -1.24309 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67996 + 2 ALA 2 ALA 5 -0.35519 + 3 ALA 3 ALA 5 -1.60508 + 4 ALA 3 ALA 6 -0.57189 + 5 ALA 4 ALA 6 -0.94193 + 6 ALA 4 ALA 7 -0.35412 + 7 ALA 5 ALA 7 -1.41199 + 8 ALA 5 ALA 8 -0.58740 + 9 ALA 6 ALA 8 -1.39998 + 10 ALA 6 ALA 9 -0.69921 + 11 ALA 7 ALA 9 -1.24309 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9250019789402 + VDW energy between peptide-group centers: -17.0591433434490 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75095 + 2 ALA 2 ALA 5 -0.38192 + 3 ALA 3 ALA 5 -1.19738 + 4 ALA 3 ALA 6 -0.44697 + 5 ALA 4 ALA 6 -0.93187 + 6 ALA 4 ALA 7 -0.33864 + 7 ALA 5 ALA 7 -1.29680 + 8 ALA 5 ALA 8 -0.74436 + 9 ALA 6 ALA 8 -1.46419 + 10 ALA 6 ALA 9 -0.78359 + 11 ALA 7 ALA 9 -1.18859 + 12 ALA 8 ALA 10 -0.51027 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75095 + 2 ALA 2 ALA 5 -0.38192 + 3 ALA 3 ALA 5 -1.19738 + 4 ALA 3 ALA 6 -0.44697 + 5 ALA 4 ALA 6 -0.93187 + 6 ALA 4 ALA 7 -0.33864 + 7 ALA 5 ALA 7 -1.29680 + 8 ALA 5 ALA 8 -0.74436 + 9 ALA 6 ALA 8 -1.46419 + 10 ALA 6 ALA 9 -0.78359 + 11 ALA 7 ALA 9 -1.18859 + 12 ALA 8 ALA 10 -0.51027 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1091637753820 + VDW energy between peptide-group centers: -15.2534047001891 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78571 + 2 ALA 2 ALA 5 -0.30461 + 3 ALA 3 ALA 5 -1.35164 + 4 ALA 3 ALA 6 -0.59505 + 5 ALA 4 ALA 6 -1.20585 + 6 ALA 4 ALA 7 -0.76304 + 7 ALA 5 ALA 7 -1.71468 + 8 ALA 5 ALA 8 -0.99938 + 9 ALA 6 ALA 8 -1.56438 + 10 ALA 6 ALA 9 -0.56271 + 11 ALA 7 ALA 9 -1.18340 + 12 ALA 8 ALA 10 -0.83682 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78571 + 2 ALA 2 ALA 5 -0.30461 + 3 ALA 3 ALA 5 -1.35164 + 4 ALA 3 ALA 6 -0.59505 + 5 ALA 4 ALA 6 -1.20585 + 6 ALA 4 ALA 7 -0.76304 + 7 ALA 5 ALA 7 -1.71468 + 8 ALA 5 ALA 8 -0.99938 + 9 ALA 6 ALA 8 -1.56438 + 10 ALA 6 ALA 9 -0.56271 + 11 ALA 7 ALA 9 -1.18340 + 12 ALA 8 ALA 10 -0.83682 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0874856098092 + VDW energy between peptide-group centers: -18.0275609038718 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.77307 + 2 ALA 2 ALA 5 -0.30118 + 3 ALA 3 ALA 5 -1.23661 + 4 ALA 3 ALA 6 -0.45067 + 5 ALA 4 ALA 6 -0.98509 + 6 ALA 4 ALA 7 -0.67213 + 7 ALA 5 ALA 7 -1.59013 + 8 ALA 5 ALA 8 -0.62148 + 9 ALA 6 ALA 8 -0.97783 + 10 ALA 7 ALA 9 -1.01375 + 11 ALA 7 ALA 10 -0.30812 + 12 ALA 8 ALA 10 -1.00496 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.77307 + 2 ALA 2 ALA 5 -0.30118 + 3 ALA 3 ALA 5 -1.23661 + 4 ALA 3 ALA 6 -0.45067 + 5 ALA 4 ALA 6 -0.98509 + 6 ALA 4 ALA 7 -0.67213 + 7 ALA 5 ALA 7 -1.59013 + 8 ALA 5 ALA 8 -0.62148 + 9 ALA 6 ALA 8 -0.97783 + 10 ALA 7 ALA 9 -1.01375 + 11 ALA 7 ALA 10 -0.30812 + 12 ALA 8 ALA 10 -1.00496 +Helix 1 1 9 + UNRES seq: + helix 2 10 +Velocities reset to random values, time 181.86 +Momenta zeroed out, time 181.86 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8874098460523 + VDW energy between peptide-group centers: -18.3238723241055 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78847 + 2 ALA 3 ALA 5 -1.19166 + 3 ALA 3 ALA 6 -0.49740 + 4 ALA 4 ALA 6 -1.10626 + 5 ALA 4 ALA 7 -0.55608 + 6 ALA 5 ALA 7 -1.27969 + 7 ALA 5 ALA 8 -0.78112 + 8 ALA 6 ALA 8 -1.36566 + 9 ALA 6 ALA 9 -0.41610 + 10 ALA 7 ALA 9 -0.90328 + 11 ALA 8 ALA 10 -1.15217 + 12 ALA 19 ALA 21 -0.70573 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78847 + 2 ALA 3 ALA 5 -1.19166 + 3 ALA 3 ALA 6 -0.49740 + 4 ALA 4 ALA 6 -1.10626 + 5 ALA 4 ALA 7 -0.55608 + 6 ALA 5 ALA 7 -1.27969 + 7 ALA 5 ALA 8 -0.78112 + 8 ALA 6 ALA 8 -1.36566 + 9 ALA 6 ALA 9 -0.41610 + 10 ALA 7 ALA 9 -0.90328 + 11 ALA 8 ALA 10 -1.15217 + 12 ALA 19 ALA 21 -0.70573 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0015928824837 + VDW energy between peptide-group centers: -17.4530926748747 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.33320 + 2 ALA 3 ALA 6 -0.69345 + 3 ALA 4 ALA 6 -1.21980 + 4 ALA 4 ALA 7 -0.53764 + 5 ALA 5 ALA 7 -1.33624 + 6 ALA 5 ALA 8 -0.57269 + 7 ALA 6 ALA 8 -1.25204 + 8 ALA 6 ALA 9 -0.60225 + 9 ALA 7 ALA 9 -1.41018 + 10 ALA 8 ALA 10 -0.84577 + 11 ALA 19 ALA 21 -0.56017 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.33320 + 2 ALA 3 ALA 6 -0.69345 + 3 ALA 4 ALA 6 -1.21980 + 4 ALA 4 ALA 7 -0.53764 + 5 ALA 5 ALA 7 -1.33624 + 6 ALA 5 ALA 8 -0.57269 + 7 ALA 6 ALA 8 -1.25204 + 8 ALA 6 ALA 9 -0.60225 + 9 ALA 7 ALA 9 -1.41018 + 10 ALA 8 ALA 10 -0.84577 + 11 ALA 19 ALA 21 -0.56017 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5163272536464 + VDW energy between peptide-group centers: -18.5950487817278 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84889 + 2 ALA 2 ALA 5 -0.41901 + 3 ALA 3 ALA 5 -1.52340 + 4 ALA 3 ALA 6 -0.70365 + 5 ALA 4 ALA 6 -1.22431 + 6 ALA 4 ALA 7 -0.45689 + 7 ALA 5 ALA 7 -1.12607 + 8 ALA 5 ALA 8 -0.47049 + 9 ALA 6 ALA 8 -1.14992 + 10 ALA 6 ALA 9 -0.64643 + 11 ALA 7 ALA 9 -1.21173 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84889 + 2 ALA 2 ALA 5 -0.41901 + 3 ALA 3 ALA 5 -1.52340 + 4 ALA 3 ALA 6 -0.70365 + 5 ALA 4 ALA 6 -1.22431 + 6 ALA 4 ALA 7 -0.45689 + 7 ALA 5 ALA 7 -1.12607 + 8 ALA 5 ALA 8 -0.47049 + 9 ALA 6 ALA 8 -1.14992 + 10 ALA 6 ALA 9 -0.64643 + 11 ALA 7 ALA 9 -1.21173 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 10 D 12 + 23 ALA 11 ALA 13 + 24 D 12 ALA 14 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 17 + 27 ALA 14 ALA 18 + 28 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8458060710676 + VDW energy between peptide-group centers: -18.0787063850503 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.13316 + 2 ALA 2 ALA 5 -0.64564 + 3 ALA 3 ALA 5 -1.54727 + 4 ALA 3 ALA 6 -0.72032 + 5 ALA 4 ALA 6 -1.16603 + 6 ALA 4 ALA 7 -0.48157 + 7 ALA 5 ALA 7 -1.32389 + 8 ALA 5 ALA 8 -0.77526 + 9 ALA 6 ALA 8 -1.56999 + 10 ALA 6 ALA 9 -0.67310 + 11 ALA 7 ALA 9 -1.08800 + 12 ALA 8 ALA 10 -0.92556 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.13316 + 2 ALA 2 ALA 5 -0.64564 + 3 ALA 3 ALA 5 -1.54727 + 4 ALA 3 ALA 6 -0.72032 + 5 ALA 4 ALA 6 -1.16603 + 6 ALA 4 ALA 7 -0.48157 + 7 ALA 5 ALA 7 -1.32389 + 8 ALA 5 ALA 8 -0.77526 + 9 ALA 6 ALA 8 -1.56999 + 10 ALA 6 ALA 9 -0.67310 + 11 ALA 7 ALA 9 -1.08800 + 12 ALA 8 ALA 10 -0.92556 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 7 ALA 14 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 10 D 12 + 23 D 12 ALA 14 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 16 ALA 18 + 29 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6196944183911 + VDW energy between peptide-group centers: -22.9565264130192 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65407 + 2 ALA 3 ALA 5 -1.18978 + 3 ALA 3 ALA 6 -0.56578 + 4 ALA 4 ALA 6 -1.23300 + 5 ALA 4 ALA 7 -0.45347 + 6 ALA 5 ALA 7 -1.06573 + 7 ALA 5 ALA 8 -0.54602 + 8 ALA 6 ALA 8 -1.23374 + 9 ALA 6 ALA 9 -0.47004 + 10 ALA 7 ALA 9 -0.88204 + 11 ALA 8 ALA 10 -0.68908 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65407 + 2 ALA 3 ALA 5 -1.18978 + 3 ALA 3 ALA 6 -0.56578 + 4 ALA 4 ALA 6 -1.23300 + 5 ALA 4 ALA 7 -0.45347 + 6 ALA 5 ALA 7 -1.06573 + 7 ALA 5 ALA 8 -0.54602 + 8 ALA 6 ALA 8 -1.23374 + 9 ALA 6 ALA 9 -0.47004 + 10 ALA 7 ALA 9 -0.88204 + 11 ALA 8 ALA 10 -0.68908 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 14 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 9 D 12 + 23 ALA 10 D 12 + 24 ALA 10 ALA 13 + 25 ALA 11 ALA 13 + 26 ALA 14 ALA 16 + 27 ALA 14 ALA 17 + 28 ALA 15 ALA 17 + 29 ALA 16 ALA 18 + 30 ALA 17 ALA 19 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9825498004565 + VDW energy between peptide-group centers: -23.2370904810658 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91979 + 2 ALA 2 ALA 5 -0.51714 + 3 ALA 3 ALA 5 -1.36650 + 4 ALA 3 ALA 6 -0.62179 + 5 ALA 4 ALA 6 -0.96674 + 6 ALA 4 ALA 7 -0.42443 + 7 ALA 5 ALA 7 -0.98675 + 8 ALA 5 ALA 8 -0.50124 + 9 ALA 6 ALA 8 -1.30264 + 10 ALA 6 ALA 9 -0.61775 + 11 ALA 7 ALA 9 -1.54508 + 12 ALA 7 ALA 14 -0.42503 + 13 ALA 8 ALA 10 -0.50254 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91979 + 2 ALA 2 ALA 5 -0.51714 + 3 ALA 3 ALA 5 -1.36650 + 4 ALA 3 ALA 6 -0.62179 + 5 ALA 4 ALA 6 -0.96674 + 6 ALA 4 ALA 7 -0.42443 + 7 ALA 5 ALA 7 -0.98675 + 8 ALA 5 ALA 8 -0.50124 + 9 ALA 6 ALA 8 -1.30264 + 10 ALA 6 ALA 9 -0.61775 + 11 ALA 7 ALA 9 -1.54508 + 12 ALA 7 ALA 14 -0.42503 + 13 ALA 8 ALA 10 -0.50254 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 14 + 15 ALA 7 ALA 17 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3312105865261 + VDW energy between peptide-group centers: -21.3226948428223 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69949 + 2 ALA 3 ALA 5 -1.44004 + 3 ALA 3 ALA 6 -0.94986 + 4 ALA 4 ALA 6 -1.54355 + 5 ALA 4 ALA 7 -0.45881 + 6 ALA 5 ALA 7 -0.96126 + 7 ALA 5 ALA 8 -0.40865 + 8 ALA 6 ALA 8 -1.43653 + 9 ALA 6 ALA 9 -0.56788 + 10 ALA 7 ALA 9 -0.93888 + 11 ALA 7 ALA 14 -0.38585 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69949 + 2 ALA 3 ALA 5 -1.44004 + 3 ALA 3 ALA 6 -0.94986 + 4 ALA 4 ALA 6 -1.54355 + 5 ALA 4 ALA 7 -0.45881 + 6 ALA 5 ALA 7 -0.96126 + 7 ALA 5 ALA 8 -0.40865 + 8 ALA 6 ALA 8 -1.43653 + 9 ALA 6 ALA 9 -0.56788 + 10 ALA 7 ALA 9 -0.93888 + 11 ALA 7 ALA 14 -0.38585 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 14 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 10 ALA 13 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7798602782990 + VDW energy between peptide-group centers: -18.3292336494355 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.40047 + 2 ALA 3 ALA 6 -0.50715 + 3 ALA 4 ALA 6 -0.83541 + 4 ALA 4 ALA 7 -0.38483 + 5 ALA 5 ALA 7 -1.42417 + 6 ALA 5 ALA 8 -0.39286 + 7 ALA 6 ALA 8 -0.96006 + 8 ALA 6 ALA 9 -0.30803 + 9 ALA 7 ALA 9 -1.29609 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.40047 + 2 ALA 3 ALA 6 -0.50715 + 3 ALA 4 ALA 6 -0.83541 + 4 ALA 4 ALA 7 -0.38483 + 5 ALA 5 ALA 7 -1.42417 + 6 ALA 5 ALA 8 -0.39286 + 7 ALA 6 ALA 8 -0.96006 + 8 ALA 6 ALA 9 -0.30803 + 9 ALA 7 ALA 9 -1.29609 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 15 + 14 ALA 7 ALA 16 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9914189166461 + VDW energy between peptide-group centers: -16.3584235648768 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.58625 + 2 ALA 3 ALA 6 -0.83817 + 3 ALA 4 ALA 6 -1.26425 + 4 ALA 4 ALA 7 -0.53679 + 5 ALA 5 ALA 7 -1.50865 + 6 ALA 5 ALA 8 -0.55784 + 7 ALA 6 ALA 8 -1.06034 + 8 ALA 7 ALA 9 -0.73696 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.58625 + 2 ALA 3 ALA 6 -0.83817 + 3 ALA 4 ALA 6 -1.26425 + 4 ALA 4 ALA 7 -0.53679 + 5 ALA 5 ALA 7 -1.50865 + 6 ALA 5 ALA 8 -0.55784 + 7 ALA 6 ALA 8 -1.06034 + 8 ALA 7 ALA 9 -0.73696 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 15 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 10 ALA 13 + 18 ALA 10 ALA 14 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.0279924613393 + VDW energy between peptide-group centers: -16.5917806573909 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.47289 + 2 ALA 3 ALA 6 -0.49084 + 3 ALA 4 ALA 6 -1.11577 + 4 ALA 4 ALA 7 -0.41122 + 5 ALA 5 ALA 7 -1.26314 + 6 ALA 5 ALA 8 -0.48152 + 7 ALA 6 ALA 8 -1.13485 + 8 ALA 6 ALA 9 -0.59236 + 9 ALA 7 ALA 9 -1.35622 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.47289 + 2 ALA 3 ALA 6 -0.49084 + 3 ALA 4 ALA 6 -1.11577 + 4 ALA 4 ALA 7 -0.41122 + 5 ALA 5 ALA 7 -1.26314 + 6 ALA 5 ALA 8 -0.48152 + 7 ALA 6 ALA 8 -1.13485 + 8 ALA 6 ALA 9 -0.59236 + 9 ALA 7 ALA 9 -1.35622 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 277.34 +Momenta zeroed out, time 277.34 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6297311572288 + VDW energy between peptide-group centers: -15.6966049987630 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.11327 + 2 ALA 2 ALA 5 -0.43865 + 3 ALA 3 ALA 5 -1.28857 + 4 ALA 3 ALA 6 -0.50522 + 5 ALA 4 ALA 6 -1.06291 + 6 ALA 4 ALA 7 -0.51128 + 7 ALA 5 ALA 7 -1.16925 + 8 ALA 5 ALA 8 -0.43517 + 9 ALA 6 ALA 8 -1.07759 + 10 ALA 6 ALA 9 -0.86059 + 11 ALA 7 ALA 9 -2.06383 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.11327 + 2 ALA 2 ALA 5 -0.43865 + 3 ALA 3 ALA 5 -1.28857 + 4 ALA 3 ALA 6 -0.50522 + 5 ALA 4 ALA 6 -1.06291 + 6 ALA 4 ALA 7 -0.51128 + 7 ALA 5 ALA 7 -1.16925 + 8 ALA 5 ALA 8 -0.43517 + 9 ALA 6 ALA 8 -1.07759 + 10 ALA 6 ALA 9 -0.86059 + 11 ALA 7 ALA 9 -2.06383 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6975429963346 + VDW energy between peptide-group centers: -15.4675824118502 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.66689 + 2 ALA 3 ALA 5 -1.46769 + 3 ALA 3 ALA 6 -0.79035 + 4 ALA 4 ALA 6 -1.43367 + 5 ALA 4 ALA 7 -0.43834 + 6 ALA 5 ALA 7 -0.97353 + 7 ALA 5 ALA 8 -0.63057 + 8 ALA 6 ALA 8 -1.67660 + 9 ALA 6 ALA 9 -0.56887 + 10 ALA 7 ALA 9 -0.92912 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.66689 + 2 ALA 3 ALA 5 -1.46769 + 3 ALA 3 ALA 6 -0.79035 + 4 ALA 4 ALA 6 -1.43367 + 5 ALA 4 ALA 7 -0.43834 + 6 ALA 5 ALA 7 -0.97353 + 7 ALA 5 ALA 8 -0.63057 + 8 ALA 6 ALA 8 -1.67660 + 9 ALA 6 ALA 9 -0.56887 + 10 ALA 7 ALA 9 -0.92912 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3946962000839 + VDW energy between peptide-group centers: -15.0488441773450 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65984 + 2 ALA 2 ALA 5 -0.33458 + 3 ALA 3 ALA 5 -1.50510 + 4 ALA 3 ALA 6 -0.64016 + 5 ALA 4 ALA 6 -1.10865 + 6 ALA 4 ALA 7 -0.33929 + 7 ALA 5 ALA 7 -1.09903 + 8 ALA 5 ALA 8 -0.55886 + 9 ALA 6 ALA 8 -1.41509 + 10 ALA 6 ALA 9 -0.35366 + 11 ALA 7 ALA 9 -0.83568 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65984 + 2 ALA 2 ALA 5 -0.33458 + 3 ALA 3 ALA 5 -1.50510 + 4 ALA 3 ALA 6 -0.64016 + 5 ALA 4 ALA 6 -1.10865 + 6 ALA 4 ALA 7 -0.33929 + 7 ALA 5 ALA 7 -1.09903 + 8 ALA 5 ALA 8 -0.55886 + 9 ALA 6 ALA 8 -1.41509 + 10 ALA 6 ALA 9 -0.35366 + 11 ALA 7 ALA 9 -0.83568 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 10 D 12 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.93521942048791 + VDW energy between peptide-group centers: -17.7916660616575 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.33961 + 2 ALA 3 ALA 6 -0.69435 + 3 ALA 4 ALA 6 -1.16700 + 4 ALA 4 ALA 7 -0.38417 + 5 ALA 5 ALA 7 -0.94556 + 6 ALA 5 ALA 8 -0.40231 + 7 ALA 6 ALA 8 -1.08474 + 8 ALA 6 ALA 9 -0.32019 + 9 ALA 7 ALA 9 -0.77307 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.33961 + 2 ALA 3 ALA 6 -0.69435 + 3 ALA 4 ALA 6 -1.16700 + 4 ALA 4 ALA 7 -0.38417 + 5 ALA 5 ALA 7 -0.94556 + 6 ALA 5 ALA 8 -0.40231 + 7 ALA 6 ALA 8 -1.08474 + 8 ALA 6 ALA 9 -0.32019 + 9 ALA 7 ALA 9 -0.77307 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4421133308272 + VDW energy between peptide-group centers: -12.1082819668312 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26150 + 2 ALA 3 ALA 6 -0.63488 + 3 ALA 4 ALA 6 -1.92937 + 4 ALA 4 ALA 7 -0.84051 + 5 ALA 5 ALA 7 -1.54282 + 6 ALA 5 ALA 8 -0.85343 + 7 ALA 6 ALA 8 -1.73998 + 8 ALA 6 ALA 9 -0.90346 + 9 ALA 7 ALA 9 -1.34487 + 10 ALA 14 ALA 16 -0.71189 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26150 + 2 ALA 3 ALA 6 -0.63488 + 3 ALA 4 ALA 6 -1.92937 + 4 ALA 4 ALA 7 -0.84051 + 5 ALA 5 ALA 7 -1.54282 + 6 ALA 5 ALA 8 -0.85343 + 7 ALA 6 ALA 8 -1.73998 + 8 ALA 6 ALA 9 -0.90346 + 9 ALA 7 ALA 9 -1.34487 + 10 ALA 14 ALA 16 -0.71189 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6891635165092 + VDW energy between peptide-group centers: -18.2581341325876 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.14422 + 2 ALA 4 ALA 6 -0.79456 + 3 ALA 4 ALA 7 -0.31279 + 4 ALA 5 ALA 7 -1.11125 + 5 ALA 5 ALA 8 -0.50833 + 6 ALA 6 ALA 8 -1.08762 + 7 ALA 6 ALA 9 -0.34089 + 8 ALA 7 ALA 9 -0.86728 + 9 ALA 7 ALA 10 -0.32789 + 10 ALA 8 ALA 10 -1.10283 + 11 ALA 14 ALA 16 -0.93259 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.14422 + 2 ALA 4 ALA 6 -0.79456 + 3 ALA 4 ALA 7 -0.31279 + 4 ALA 5 ALA 7 -1.11125 + 5 ALA 5 ALA 8 -0.50833 + 6 ALA 6 ALA 8 -1.08762 + 7 ALA 6 ALA 9 -0.34089 + 8 ALA 7 ALA 9 -0.86728 + 9 ALA 7 ALA 10 -0.32789 + 10 ALA 8 ALA 10 -1.10283 + 11 ALA 14 ALA 16 -0.93259 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2011639774888 + VDW energy between peptide-group centers: -15.1100703667035 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.55796 + 2 ALA 3 ALA 6 -0.69602 + 3 ALA 4 ALA 6 -1.24077 + 4 ALA 4 ALA 7 -0.73531 + 5 ALA 5 ALA 7 -1.77828 + 6 ALA 5 ALA 8 -0.71428 + 7 ALA 6 ALA 8 -1.20237 + 8 ALA 7 ALA 9 -0.88266 + 9 ALA 7 ALA 10 -0.32826 + 10 ALA 8 ALA 10 -1.28893 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.55796 + 2 ALA 3 ALA 6 -0.69602 + 3 ALA 4 ALA 6 -1.24077 + 4 ALA 4 ALA 7 -0.73531 + 5 ALA 5 ALA 7 -1.77828 + 6 ALA 5 ALA 8 -0.71428 + 7 ALA 6 ALA 8 -1.20237 + 8 ALA 7 ALA 9 -0.88266 + 9 ALA 7 ALA 10 -0.32826 + 10 ALA 8 ALA 10 -1.28893 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 17 + 17 ALA 8 ALA 18 + 18 ALA 9 ALA 18 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9011566475228 + VDW energy between peptide-group centers: -18.7451830206477 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.85283 + 2 ALA 3 ALA 6 -0.51948 + 3 ALA 4 ALA 6 -1.43545 + 4 ALA 4 ALA 7 -0.68659 + 5 ALA 5 ALA 7 -1.03392 + 6 ALA 5 ALA 8 -0.37820 + 7 ALA 6 ALA 8 -1.09080 + 8 ALA 7 ALA 9 -0.53469 + 9 ALA 8 ALA 10 -1.30893 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.85283 + 2 ALA 3 ALA 6 -0.51948 + 3 ALA 4 ALA 6 -1.43545 + 4 ALA 4 ALA 7 -0.68659 + 5 ALA 5 ALA 7 -1.03392 + 6 ALA 5 ALA 8 -0.37820 + 7 ALA 6 ALA 8 -1.09080 + 8 ALA 7 ALA 9 -0.53469 + 9 ALA 8 ALA 10 -1.30893 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 17 + 14 ALA 10 D 12 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9534199778180 + VDW energy between peptide-group centers: -17.7417673716245 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61580 + 2 ALA 3 ALA 5 -1.37800 + 3 ALA 3 ALA 6 -0.37618 + 4 ALA 4 ALA 6 -1.09425 + 5 ALA 4 ALA 7 -0.55486 + 6 ALA 5 ALA 7 -1.45044 + 7 ALA 6 ALA 8 -0.63558 + 8 ALA 8 ALA 10 -1.16527 + 9 ALA 16 ALA 18 -0.63620 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61580 + 2 ALA 3 ALA 5 -1.37800 + 3 ALA 3 ALA 6 -0.37618 + 4 ALA 4 ALA 6 -1.09425 + 5 ALA 4 ALA 7 -0.55486 + 6 ALA 5 ALA 7 -1.45044 + 7 ALA 6 ALA 8 -0.63558 + 8 ALA 8 ALA 10 -1.16527 + 9 ALA 16 ALA 18 -0.63620 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 17 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0599191769652 + VDW energy between peptide-group centers: -18.3645644468355 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53296 + 2 ALA 3 ALA 5 -1.25921 + 3 ALA 4 ALA 6 -0.79501 + 4 ALA 4 ALA 7 -0.36758 + 5 ALA 5 ALA 7 -1.38026 + 6 ALA 6 ALA 8 -0.67669 + 7 ALA 7 ALA 9 -0.54417 + 8 ALA 8 ALA 10 -1.05936 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53296 + 2 ALA 3 ALA 5 -1.25921 + 3 ALA 4 ALA 6 -0.79501 + 4 ALA 4 ALA 7 -0.36758 + 5 ALA 5 ALA 7 -1.38026 + 6 ALA 6 ALA 8 -0.67669 + 7 ALA 7 ALA 9 -0.54417 + 8 ALA 8 ALA 10 -1.05936 + UNRES seq: +Velocities reset to random values, time 373.03 +Momenta zeroed out, time 373.03 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 20 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5835225194706 + VDW energy between peptide-group centers: -21.5901785057727 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62463 + 2 ALA 3 ALA 5 -1.08922 + 3 ALA 3 ALA 6 -0.58324 + 4 ALA 4 ALA 6 -1.38112 + 5 ALA 4 ALA 7 -0.55355 + 6 ALA 5 ALA 7 -1.18417 + 7 ALA 5 ALA 8 -0.59039 + 8 ALA 6 ALA 8 -1.55443 + 9 ALA 7 ALA 9 -0.53176 + 10 ALA 8 ALA 10 -0.80051 + 11 ALA 14 ALA 16 -0.92946 + 12 ALA 16 ALA 18 -0.60433 + 13 ALA 16 ALA 19 -0.31711 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62463 + 2 ALA 3 ALA 5 -1.08922 + 3 ALA 3 ALA 6 -0.58324 + 4 ALA 4 ALA 6 -1.38112 + 5 ALA 4 ALA 7 -0.55355 + 6 ALA 5 ALA 7 -1.18417 + 7 ALA 5 ALA 8 -0.59039 + 8 ALA 6 ALA 8 -1.55443 + 9 ALA 7 ALA 9 -0.53176 + 10 ALA 8 ALA 10 -0.80051 + 11 ALA 14 ALA 16 -0.92946 + 12 ALA 16 ALA 18 -0.60433 + 13 ALA 16 ALA 19 -0.31711 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 17 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 19 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 19 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3284360092247 + VDW energy between peptide-group centers: -21.2450741357397 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64175 + 2 ALA 3 ALA 5 -1.16957 + 3 ALA 3 ALA 6 -0.34941 + 4 ALA 4 ALA 6 -0.98193 + 5 ALA 4 ALA 7 -0.33612 + 6 ALA 5 ALA 7 -1.06061 + 7 ALA 5 ALA 8 -0.68589 + 8 ALA 6 ALA 8 -1.62882 + 9 ALA 7 ALA 9 -0.56262 + 10 ALA 8 ALA 10 -1.07242 + 11 ALA 16 ALA 18 -1.17768 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64175 + 2 ALA 3 ALA 5 -1.16957 + 3 ALA 3 ALA 6 -0.34941 + 4 ALA 4 ALA 6 -0.98193 + 5 ALA 4 ALA 7 -0.33612 + 6 ALA 5 ALA 7 -1.06061 + 7 ALA 5 ALA 8 -0.68589 + 8 ALA 6 ALA 8 -1.62882 + 9 ALA 7 ALA 9 -0.56262 + 10 ALA 8 ALA 10 -1.07242 + 11 ALA 16 ALA 18 -1.17768 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 17 + 15 ALA 8 ALA 18 + 16 ALA 13 ALA 15 + 17 ALA 13 ALA 18 + 18 ALA 13 ALA 19 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 19 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5763634119313 + VDW energy between peptide-group centers: -21.7081704477102 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72586 + 2 ALA 3 ALA 5 -1.21163 + 3 ALA 3 ALA 6 -0.31062 + 4 ALA 4 ALA 6 -0.93511 + 5 ALA 4 ALA 7 -0.38945 + 6 ALA 5 ALA 7 -1.33430 + 7 ALA 5 ALA 8 -0.67025 + 8 ALA 6 ALA 8 -1.36391 + 9 ALA 6 ALA 9 -0.43517 + 10 ALA 7 ALA 9 -1.16026 + 11 ALA 7 ALA 10 -0.42882 + 12 ALA 8 ALA 10 -1.14337 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72586 + 2 ALA 3 ALA 5 -1.21163 + 3 ALA 3 ALA 6 -0.31062 + 4 ALA 4 ALA 6 -0.93511 + 5 ALA 4 ALA 7 -0.38945 + 6 ALA 5 ALA 7 -1.33430 + 7 ALA 5 ALA 8 -0.67025 + 8 ALA 6 ALA 8 -1.36391 + 9 ALA 6 ALA 9 -0.43517 + 10 ALA 7 ALA 9 -1.16026 + 11 ALA 7 ALA 10 -0.42882 + 12 ALA 8 ALA 10 -1.14337 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 17 + 17 ALA 8 ALA 18 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 19 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8426382891915 + VDW energy between peptide-group centers: -20.5052302859618 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.98708 + 2 ALA 2 ALA 5 -0.35089 + 3 ALA 3 ALA 5 -1.18090 + 4 ALA 3 ALA 6 -0.63154 + 5 ALA 4 ALA 6 -1.22836 + 6 ALA 4 ALA 7 -0.72237 + 7 ALA 5 ALA 7 -1.37657 + 8 ALA 5 ALA 8 -0.58317 + 9 ALA 6 ALA 8 -1.33952 + 10 ALA 6 ALA 9 -0.47337 + 11 ALA 7 ALA 9 -1.05842 + 12 ALA 7 ALA 10 -0.36893 + 13 ALA 8 ALA 10 -0.85879 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.98708 + 2 ALA 2 ALA 5 -0.35089 + 3 ALA 3 ALA 5 -1.18090 + 4 ALA 3 ALA 6 -0.63154 + 5 ALA 4 ALA 6 -1.22836 + 6 ALA 4 ALA 7 -0.72237 + 7 ALA 5 ALA 7 -1.37657 + 8 ALA 5 ALA 8 -0.58317 + 9 ALA 6 ALA 8 -1.33952 + 10 ALA 6 ALA 9 -0.47337 + 11 ALA 7 ALA 9 -1.05842 + 12 ALA 7 ALA 10 -0.36893 + 13 ALA 8 ALA 10 -0.85879 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5536631276076 + VDW energy between peptide-group centers: -18.8248092317978 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86945 + 2 ALA 2 ALA 5 -0.38324 + 3 ALA 3 ALA 5 -1.15998 + 4 ALA 3 ALA 6 -0.66209 + 5 ALA 4 ALA 6 -1.25872 + 6 ALA 4 ALA 7 -0.60242 + 7 ALA 5 ALA 7 -1.22277 + 8 ALA 5 ALA 8 -0.84153 + 9 ALA 6 ALA 8 -1.53270 + 10 ALA 6 ALA 9 -0.68349 + 11 ALA 7 ALA 9 -1.01543 + 12 ALA 7 ALA 10 -0.33857 + 13 ALA 8 ALA 10 -0.91564 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86945 + 2 ALA 2 ALA 5 -0.38324 + 3 ALA 3 ALA 5 -1.15998 + 4 ALA 3 ALA 6 -0.66209 + 5 ALA 4 ALA 6 -1.25872 + 6 ALA 4 ALA 7 -0.60242 + 7 ALA 5 ALA 7 -1.22277 + 8 ALA 5 ALA 8 -0.84153 + 9 ALA 6 ALA 8 -1.53270 + 10 ALA 6 ALA 9 -0.68349 + 11 ALA 7 ALA 9 -1.01543 + 12 ALA 7 ALA 10 -0.33857 + 13 ALA 8 ALA 10 -0.91564 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8428335916932 + VDW energy between peptide-group centers: -13.8841054317181 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80009 + 2 ALA 3 ALA 5 -1.41128 + 3 ALA 3 ALA 6 -0.38374 + 4 ALA 4 ALA 6 -1.21142 + 5 ALA 4 ALA 7 -0.31630 + 6 ALA 5 ALA 7 -1.47386 + 7 ALA 5 ALA 8 -0.66448 + 8 ALA 6 ALA 8 -1.62917 + 9 ALA 6 ALA 9 -0.68238 + 10 ALA 7 ALA 9 -1.19221 + 11 ALA 7 ALA 10 -0.31810 + 12 ALA 8 ALA 10 -0.92281 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80009 + 2 ALA 3 ALA 5 -1.41128 + 3 ALA 3 ALA 6 -0.38374 + 4 ALA 4 ALA 6 -1.21142 + 5 ALA 4 ALA 7 -0.31630 + 6 ALA 5 ALA 7 -1.47386 + 7 ALA 5 ALA 8 -0.66448 + 8 ALA 6 ALA 8 -1.62917 + 9 ALA 6 ALA 9 -0.68238 + 10 ALA 7 ALA 9 -1.19221 + 11 ALA 7 ALA 10 -0.31810 + 12 ALA 8 ALA 10 -0.92281 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.77824413546221 + VDW energy between peptide-group centers: -15.5165694530959 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91587 + 2 ALA 3 ALA 5 -1.07612 + 3 ALA 4 ALA 6 -0.92648 + 4 ALA 5 ALA 7 -1.04395 + 5 ALA 5 ALA 8 -0.43416 + 6 ALA 6 ALA 8 -1.20129 + 7 ALA 6 ALA 9 -0.43772 + 8 ALA 7 ALA 9 -1.06420 + 9 ALA 8 ALA 10 -0.57026 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91587 + 2 ALA 3 ALA 5 -1.07612 + 3 ALA 4 ALA 6 -0.92648 + 4 ALA 5 ALA 7 -1.04395 + 5 ALA 5 ALA 8 -0.43416 + 6 ALA 6 ALA 8 -1.20129 + 7 ALA 6 ALA 9 -0.43772 + 8 ALA 7 ALA 9 -1.06420 + 9 ALA 8 ALA 10 -0.57026 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8834588833334 + VDW energy between peptide-group centers: -15.3866884894598 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.82917 + 2 ALA 3 ALA 5 -1.21432 + 3 ALA 3 ALA 6 -0.40869 + 4 ALA 4 ALA 6 -1.17244 + 5 ALA 4 ALA 7 -0.47823 + 6 ALA 5 ALA 7 -1.31957 + 7 ALA 5 ALA 8 -0.52563 + 8 ALA 6 ALA 8 -1.21728 + 9 ALA 6 ALA 9 -0.38655 + 10 ALA 7 ALA 9 -1.03955 + 11 ALA 8 ALA 10 -0.58861 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.82917 + 2 ALA 3 ALA 5 -1.21432 + 3 ALA 3 ALA 6 -0.40869 + 4 ALA 4 ALA 6 -1.17244 + 5 ALA 4 ALA 7 -0.47823 + 6 ALA 5 ALA 7 -1.31957 + 7 ALA 5 ALA 8 -0.52563 + 8 ALA 6 ALA 8 -1.21728 + 9 ALA 6 ALA 9 -0.38655 + 10 ALA 7 ALA 9 -1.03955 + 11 ALA 8 ALA 10 -0.58861 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1174527067614 + VDW energy between peptide-group centers: -17.0756968202702 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.93663 + 2 ALA 2 ALA 5 -0.36749 + 3 ALA 3 ALA 5 -1.29065 + 4 ALA 3 ALA 6 -0.67672 + 5 ALA 4 ALA 6 -1.21159 + 6 ALA 4 ALA 7 -0.74769 + 7 ALA 5 ALA 7 -1.29668 + 8 ALA 5 ALA 8 -0.81649 + 9 ALA 6 ALA 8 -1.44684 + 10 ALA 6 ALA 9 -0.51348 + 11 ALA 7 ALA 9 -1.13674 + 12 ALA 8 ALA 10 -0.71964 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.93663 + 2 ALA 2 ALA 5 -0.36749 + 3 ALA 3 ALA 5 -1.29065 + 4 ALA 3 ALA 6 -0.67672 + 5 ALA 4 ALA 6 -1.21159 + 6 ALA 4 ALA 7 -0.74769 + 7 ALA 5 ALA 7 -1.29668 + 8 ALA 5 ALA 8 -0.81649 + 9 ALA 6 ALA 8 -1.44684 + 10 ALA 6 ALA 9 -0.51348 + 11 ALA 7 ALA 9 -1.13674 + 12 ALA 8 ALA 10 -0.71964 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0769030620296 + VDW energy between peptide-group centers: -15.2465102111995 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.92691 + 2 ALA 2 ALA 5 -0.49411 + 3 ALA 3 ALA 5 -1.67971 + 4 ALA 3 ALA 6 -0.69047 + 5 ALA 4 ALA 6 -1.18357 + 6 ALA 4 ALA 7 -0.54979 + 7 ALA 5 ALA 7 -1.46356 + 8 ALA 5 ALA 8 -0.81374 + 9 ALA 6 ALA 8 -1.53926 + 10 ALA 6 ALA 9 -0.93716 + 11 ALA 7 ALA 9 -1.44275 + 12 ALA 7 ALA 10 -0.49658 + 13 ALA 8 ALA 10 -0.86157 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.92691 + 2 ALA 2 ALA 5 -0.49411 + 3 ALA 3 ALA 5 -1.67971 + 4 ALA 3 ALA 6 -0.69047 + 5 ALA 4 ALA 6 -1.18357 + 6 ALA 4 ALA 7 -0.54979 + 7 ALA 5 ALA 7 -1.46356 + 8 ALA 5 ALA 8 -0.81374 + 9 ALA 6 ALA 8 -1.53926 + 10 ALA 6 ALA 9 -0.93716 + 11 ALA 7 ALA 9 -1.44275 + 12 ALA 7 ALA 10 -0.49658 + 13 ALA 8 ALA 10 -0.86157 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 466.65 +Momenta zeroed out, time 466.65 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.7730182912336 + VDW energy between peptide-group centers: -14.8155380127758 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.14813 + 2 ALA 2 ALA 5 -0.42135 + 3 ALA 3 ALA 5 -1.23319 + 4 ALA 3 ALA 6 -0.69486 + 5 ALA 4 ALA 6 -1.47173 + 6 ALA 4 ALA 7 -0.39865 + 7 ALA 5 ALA 7 -0.92936 + 8 ALA 5 ALA 8 -0.46745 + 9 ALA 6 ALA 8 -1.58674 + 10 ALA 6 ALA 9 -0.57206 + 11 ALA 7 ALA 9 -1.06615 + 12 ALA 7 ALA 10 -0.55098 + 13 ALA 8 ALA 10 -1.49028 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.14813 + 2 ALA 2 ALA 5 -0.42135 + 3 ALA 3 ALA 5 -1.23319 + 4 ALA 3 ALA 6 -0.69486 + 5 ALA 4 ALA 6 -1.47173 + 6 ALA 4 ALA 7 -0.39865 + 7 ALA 5 ALA 7 -0.92936 + 8 ALA 5 ALA 8 -0.46745 + 9 ALA 6 ALA 8 -1.58674 + 10 ALA 6 ALA 9 -0.57206 + 11 ALA 7 ALA 9 -1.06615 + 12 ALA 7 ALA 10 -0.55098 + 13 ALA 8 ALA 10 -1.49028 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1118458299087 + VDW energy between peptide-group centers: -15.4235205712576 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78127 + 2 ALA 3 ALA 5 -1.15828 + 3 ALA 3 ALA 6 -0.46670 + 4 ALA 4 ALA 6 -1.08886 + 5 ALA 4 ALA 7 -0.72635 + 6 ALA 5 ALA 7 -1.73102 + 7 ALA 5 ALA 8 -0.89215 + 8 ALA 6 ALA 8 -1.34106 + 9 ALA 6 ALA 9 -0.94495 + 10 ALA 7 ALA 9 -1.59389 + 11 ALA 7 ALA 10 -0.43409 + 12 ALA 8 ALA 10 -0.75392 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78127 + 2 ALA 3 ALA 5 -1.15828 + 3 ALA 3 ALA 6 -0.46670 + 4 ALA 4 ALA 6 -1.08886 + 5 ALA 4 ALA 7 -0.72635 + 6 ALA 5 ALA 7 -1.73102 + 7 ALA 5 ALA 8 -0.89215 + 8 ALA 6 ALA 8 -1.34106 + 9 ALA 6 ALA 9 -0.94495 + 10 ALA 7 ALA 9 -1.59389 + 11 ALA 7 ALA 10 -0.43409 + 12 ALA 8 ALA 10 -0.75392 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2490044232314 + VDW energy between peptide-group centers: -16.2249375009584 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70053 + 2 ALA 3 ALA 5 -1.25843 + 3 ALA 3 ALA 6 -0.71709 + 4 ALA 4 ALA 6 -1.42920 + 5 ALA 4 ALA 7 -0.74118 + 6 ALA 5 ALA 7 -1.47518 + 7 ALA 5 ALA 8 -0.72804 + 8 ALA 6 ALA 8 -1.42350 + 9 ALA 6 ALA 9 -0.47147 + 10 ALA 7 ALA 9 -1.12480 + 11 ALA 8 ALA 10 -0.63079 + 12 ALA 14 ALA 16 -0.55449 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70053 + 2 ALA 3 ALA 5 -1.25843 + 3 ALA 3 ALA 6 -0.71709 + 4 ALA 4 ALA 6 -1.42920 + 5 ALA 4 ALA 7 -0.74118 + 6 ALA 5 ALA 7 -1.47518 + 7 ALA 5 ALA 8 -0.72804 + 8 ALA 6 ALA 8 -1.42350 + 9 ALA 6 ALA 9 -0.47147 + 10 ALA 7 ALA 9 -1.12480 + 11 ALA 8 ALA 10 -0.63079 + 12 ALA 14 ALA 16 -0.55449 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6062771385906 + VDW energy between peptide-group centers: -15.4647470240529 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.81725 + 2 ALA 2 ALA 5 -0.39242 + 3 ALA 3 ALA 5 -1.70545 + 4 ALA 3 ALA 6 -0.77566 + 5 ALA 4 ALA 6 -1.22727 + 6 ALA 4 ALA 7 -0.57766 + 7 ALA 5 ALA 7 -1.40427 + 8 ALA 5 ALA 8 -0.59552 + 9 ALA 6 ALA 8 -1.26002 + 10 ALA 6 ALA 9 -0.31354 + 11 ALA 7 ALA 9 -0.90604 + 12 ALA 8 ALA 10 -0.57686 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.81725 + 2 ALA 2 ALA 5 -0.39242 + 3 ALA 3 ALA 5 -1.70545 + 4 ALA 3 ALA 6 -0.77566 + 5 ALA 4 ALA 6 -1.22727 + 6 ALA 4 ALA 7 -0.57766 + 7 ALA 5 ALA 7 -1.40427 + 8 ALA 5 ALA 8 -0.59552 + 9 ALA 6 ALA 8 -1.26002 + 10 ALA 6 ALA 9 -0.31354 + 11 ALA 7 ALA 9 -0.90604 + 12 ALA 8 ALA 10 -0.57686 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7960263304102 + VDW energy between peptide-group centers: -17.4358415721229 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62139 + 2 ALA 3 ALA 5 -1.29591 + 3 ALA 3 ALA 6 -0.44607 + 4 ALA 4 ALA 6 -1.26092 + 5 ALA 4 ALA 7 -0.51764 + 6 ALA 5 ALA 7 -1.35124 + 7 ALA 5 ALA 8 -0.64353 + 8 ALA 6 ALA 8 -1.26107 + 9 ALA 6 ALA 9 -0.43936 + 10 ALA 7 ALA 9 -0.95990 + 11 ALA 8 ALA 10 -0.58866 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62139 + 2 ALA 3 ALA 5 -1.29591 + 3 ALA 3 ALA 6 -0.44607 + 4 ALA 4 ALA 6 -1.26092 + 5 ALA 4 ALA 7 -0.51764 + 6 ALA 5 ALA 7 -1.35124 + 7 ALA 5 ALA 8 -0.64353 + 8 ALA 6 ALA 8 -1.26107 + 9 ALA 6 ALA 9 -0.43936 + 10 ALA 7 ALA 9 -0.95990 + 11 ALA 8 ALA 10 -0.58866 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1276451577298 + VDW energy between peptide-group centers: -17.2266841451391 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68280 + 2 ALA 3 ALA 5 -1.34853 + 3 ALA 3 ALA 6 -0.66547 + 4 ALA 4 ALA 6 -1.48419 + 5 ALA 4 ALA 7 -0.86282 + 6 ALA 5 ALA 7 -1.58376 + 7 ALA 5 ALA 8 -0.84721 + 8 ALA 6 ALA 8 -1.27970 + 9 ALA 6 ALA 9 -0.54234 + 10 ALA 7 ALA 9 -1.09339 + 11 ALA 8 ALA 10 -0.83052 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68280 + 2 ALA 3 ALA 5 -1.34853 + 3 ALA 3 ALA 6 -0.66547 + 4 ALA 4 ALA 6 -1.48419 + 5 ALA 4 ALA 7 -0.86282 + 6 ALA 5 ALA 7 -1.58376 + 7 ALA 5 ALA 8 -0.84721 + 8 ALA 6 ALA 8 -1.27970 + 9 ALA 6 ALA 9 -0.54234 + 10 ALA 7 ALA 9 -1.09339 + 11 ALA 8 ALA 10 -0.83052 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1216229088126 + VDW energy between peptide-group centers: -18.8182248781429 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88394 + 2 ALA 2 ALA 5 -0.43621 + 3 ALA 3 ALA 5 -1.38757 + 4 ALA 3 ALA 6 -0.82773 + 5 ALA 4 ALA 6 -1.38462 + 6 ALA 4 ALA 7 -0.78290 + 7 ALA 5 ALA 7 -1.35243 + 8 ALA 5 ALA 8 -0.55239 + 9 ALA 6 ALA 8 -1.14087 + 10 ALA 6 ALA 9 -0.51946 + 11 ALA 7 ALA 9 -1.37981 + 12 ALA 8 ALA 10 -0.68839 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88394 + 2 ALA 2 ALA 5 -0.43621 + 3 ALA 3 ALA 5 -1.38757 + 4 ALA 3 ALA 6 -0.82773 + 5 ALA 4 ALA 6 -1.38462 + 6 ALA 4 ALA 7 -0.78290 + 7 ALA 5 ALA 7 -1.35243 + 8 ALA 5 ALA 8 -0.55239 + 9 ALA 6 ALA 8 -1.14087 + 10 ALA 6 ALA 9 -0.51946 + 11 ALA 7 ALA 9 -1.37981 + 12 ALA 8 ALA 10 -0.68839 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 11 ALA 13 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 19 + 17 ALA 14 ALA 20 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 15 ALA 19 + 21 ALA 15 ALA 20 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 16 ALA 20 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + Hairpins: + +ALA 14 ALA 15 ALA 16 +ALA 20 ALA 19 ALA 18 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3481666662188 + VDW energy between peptide-group centers: -24.8062510166321 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.83908 + 2 ALA 2 ALA 5 -0.36274 + 3 ALA 3 ALA 5 -1.38790 + 4 ALA 3 ALA 6 -0.54260 + 5 ALA 4 ALA 6 -1.10203 + 6 ALA 4 ALA 7 -0.41037 + 7 ALA 5 ALA 7 -1.12759 + 8 ALA 5 ALA 8 -0.47237 + 9 ALA 6 ALA 8 -1.20924 + 10 ALA 6 ALA 9 -0.55533 + 11 ALA 7 ALA 9 -1.21182 + 12 ALA 7 ALA 10 -0.36417 + 13 ALA 8 ALA 10 -0.91133 + 14 ALA 14 ALA 20 -0.53509 + 15 ALA 15 ALA 19 -0.56919 + 16 ALA 15 ALA 20 -0.98986 + 17 ALA 16 ALA 18 -0.81007 + 18 ALA 16 ALA 19 -0.56350 + 19 ALA 17 ALA 19 -0.53454 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.83908 + 2 ALA 2 ALA 5 -0.36274 + 3 ALA 3 ALA 5 -1.38790 + 4 ALA 3 ALA 6 -0.54260 + 5 ALA 4 ALA 6 -1.10203 + 6 ALA 4 ALA 7 -0.41037 + 7 ALA 5 ALA 7 -1.12759 + 8 ALA 5 ALA 8 -0.47237 + 9 ALA 6 ALA 8 -1.20924 + 10 ALA 6 ALA 9 -0.55533 + 11 ALA 7 ALA 9 -1.21182 + 12 ALA 7 ALA 10 -0.36417 + 13 ALA 8 ALA 10 -0.91133 + 14 ALA 15 ALA 20 -0.98986 + 15 ALA 16 ALA 18 -0.81007 + 16 ALA 16 ALA 19 -0.56350 + 17 ALA 17 ALA 19 -0.53454 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 19 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.3118624649166 + VDW energy between peptide-group centers: -20.7909401422536 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78191 + 2 ALA 2 ALA 5 -0.31229 + 3 ALA 3 ALA 5 -1.41366 + 4 ALA 3 ALA 6 -0.57355 + 5 ALA 4 ALA 6 -1.32081 + 6 ALA 4 ALA 7 -0.71896 + 7 ALA 5 ALA 7 -1.61844 + 8 ALA 5 ALA 8 -0.74152 + 9 ALA 6 ALA 8 -1.18569 + 10 ALA 6 ALA 9 -0.62677 + 11 ALA 7 ALA 9 -1.26252 + 12 ALA 8 ALA 10 -0.69572 + 13 ALA 16 ALA 18 -0.87114 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78191 + 2 ALA 2 ALA 5 -0.31229 + 3 ALA 3 ALA 5 -1.41366 + 4 ALA 3 ALA 6 -0.57355 + 5 ALA 4 ALA 6 -1.32081 + 6 ALA 4 ALA 7 -0.71896 + 7 ALA 5 ALA 7 -1.61844 + 8 ALA 5 ALA 8 -0.74152 + 9 ALA 6 ALA 8 -1.18569 + 10 ALA 6 ALA 9 -0.62677 + 11 ALA 7 ALA 9 -1.26252 + 12 ALA 8 ALA 10 -0.69572 + 13 ALA 16 ALA 18 -0.87114 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 19 + 23 ALA 14 ALA 20 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.4169409961812 + VDW energy between peptide-group centers: -21.0464998557593 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78187 + 2 ALA 2 ALA 5 -0.34526 + 3 ALA 3 ALA 5 -1.36607 + 4 ALA 3 ALA 6 -0.88000 + 5 ALA 4 ALA 6 -1.40519 + 6 ALA 4 ALA 7 -0.82777 + 7 ALA 5 ALA 7 -1.33730 + 8 ALA 5 ALA 8 -0.68670 + 9 ALA 6 ALA 8 -1.32943 + 10 ALA 6 ALA 9 -0.59044 + 11 ALA 7 ALA 9 -1.16094 + 12 ALA 7 ALA 10 -0.47116 + 13 ALA 8 ALA 10 -1.03451 + 14 ALA 16 ALA 18 -0.69954 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78187 + 2 ALA 2 ALA 5 -0.34526 + 3 ALA 3 ALA 5 -1.36607 + 4 ALA 3 ALA 6 -0.88000 + 5 ALA 4 ALA 6 -1.40519 + 6 ALA 4 ALA 7 -0.82777 + 7 ALA 5 ALA 7 -1.33730 + 8 ALA 5 ALA 8 -0.68670 + 9 ALA 6 ALA 8 -1.32943 + 10 ALA 6 ALA 9 -0.59044 + 11 ALA 7 ALA 9 -1.16094 + 12 ALA 7 ALA 10 -0.47116 + 13 ALA 8 ALA 10 -1.03451 + 14 ALA 16 ALA 18 -0.69954 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 562.09 +Momenta zeroed out, time 562.09 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 15 ALA 20 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0827333256904 + VDW energy between peptide-group centers: -21.1773053404004 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69148 + 2 ALA 3 ALA 5 -1.44681 + 3 ALA 3 ALA 6 -0.63781 + 4 ALA 4 ALA 6 -1.20670 + 5 ALA 4 ALA 7 -0.60570 + 6 ALA 5 ALA 7 -1.51425 + 7 ALA 5 ALA 8 -0.51531 + 8 ALA 6 ALA 8 -1.15997 + 9 ALA 6 ALA 9 -0.57678 + 10 ALA 7 ALA 9 -1.54585 + 11 ALA 8 ALA 10 -0.64362 + 12 ALA 15 ALA 19 -0.34445 + 13 ALA 16 ALA 18 -0.76640 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69148 + 2 ALA 3 ALA 5 -1.44681 + 3 ALA 3 ALA 6 -0.63781 + 4 ALA 4 ALA 6 -1.20670 + 5 ALA 4 ALA 7 -0.60570 + 6 ALA 5 ALA 7 -1.51425 + 7 ALA 5 ALA 8 -0.51531 + 8 ALA 6 ALA 8 -1.15997 + 9 ALA 6 ALA 9 -0.57678 + 10 ALA 7 ALA 9 -1.54585 + 11 ALA 8 ALA 10 -0.64362 + 12 ALA 15 ALA 19 -0.34445 + 13 ALA 16 ALA 18 -0.76640 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 14 ALA 19 + 19 ALA 14 ALA 20 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: + +ALA 14 ALA 15 ALA 16 +ALA 20 ALA 19 ALA 18 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3152299649846 + VDW energy between peptide-group centers: -21.3584567112084 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55298 + 2 ALA 3 ALA 5 -1.11548 + 3 ALA 3 ALA 6 -0.52520 + 4 ALA 4 ALA 6 -1.18831 + 5 ALA 4 ALA 7 -0.62346 + 6 ALA 5 ALA 7 -1.37899 + 7 ALA 5 ALA 8 -0.53200 + 8 ALA 6 ALA 8 -1.24397 + 9 ALA 6 ALA 9 -0.34937 + 10 ALA 7 ALA 9 -1.15358 + 11 ALA 8 ALA 10 -0.72332 + 12 ALA 15 ALA 18 -0.37355 + 13 ALA 16 ALA 18 -0.74667 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55298 + 2 ALA 3 ALA 5 -1.11548 + 3 ALA 3 ALA 6 -0.52520 + 4 ALA 4 ALA 6 -1.18831 + 5 ALA 4 ALA 7 -0.62346 + 6 ALA 5 ALA 7 -1.37899 + 7 ALA 5 ALA 8 -0.53200 + 8 ALA 6 ALA 8 -1.24397 + 9 ALA 6 ALA 9 -0.34937 + 10 ALA 7 ALA 9 -1.15358 + 11 ALA 8 ALA 10 -0.72332 + 12 ALA 15 ALA 18 -0.37355 + 13 ALA 16 ALA 18 -0.74667 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 19 + 19 ALA 14 ALA 20 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 15 ALA 20 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 19 ALA 21 + Hairpins: + +ALA 14 ALA 15 ALA 16 +ALA 20 ALA 19 ALA 18 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5095074466720 + VDW energy between peptide-group centers: -20.3098123910686 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50466 + 2 ALA 3 ALA 5 -0.95143 + 3 ALA 3 ALA 6 -0.32592 + 4 ALA 4 ALA 6 -0.98531 + 5 ALA 4 ALA 7 -0.68439 + 6 ALA 5 ALA 7 -1.82793 + 7 ALA 5 ALA 8 -0.78479 + 8 ALA 6 ALA 8 -1.24358 + 9 ALA 6 ALA 9 -0.55311 + 10 ALA 7 ALA 9 -1.62190 + 11 ALA 7 ALA 10 -0.53946 + 12 ALA 8 ALA 10 -1.12988 + 13 ALA 14 ALA 20 -0.34863 + 14 ALA 16 ALA 18 -1.00439 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50466 + 2 ALA 3 ALA 5 -0.95143 + 3 ALA 3 ALA 6 -0.32592 + 4 ALA 4 ALA 6 -0.98531 + 5 ALA 4 ALA 7 -0.68439 + 6 ALA 5 ALA 7 -1.82793 + 7 ALA 5 ALA 8 -0.78479 + 8 ALA 6 ALA 8 -1.24358 + 9 ALA 6 ALA 9 -0.55311 + 10 ALA 7 ALA 9 -1.62190 + 11 ALA 7 ALA 10 -0.53946 + 12 ALA 8 ALA 10 -1.12988 + 13 ALA 14 ALA 20 -0.34863 + 14 ALA 16 ALA 18 -1.00439 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 19 + 20 ALA 14 ALA 20 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 15 ALA 20 + 25 ALA 15 ALA 21 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 19 ALA 21 + Hairpins: + +ALA 14 ALA 15 ALA 16 +ALA 20 ALA 19 ALA 18 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.0069248116842 + VDW energy between peptide-group centers: -24.4011752813209 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59961 + 2 ALA 3 ALA 5 -0.89862 + 3 ALA 3 ALA 6 -0.37704 + 4 ALA 4 ALA 6 -1.21323 + 5 ALA 4 ALA 7 -0.53571 + 6 ALA 5 ALA 7 -1.28766 + 7 ALA 5 ALA 8 -0.64827 + 8 ALA 6 ALA 8 -1.41654 + 9 ALA 6 ALA 9 -0.67877 + 10 ALA 7 ALA 9 -1.21541 + 11 ALA 7 ALA 10 -0.46275 + 12 ALA 8 ALA 10 -1.09742 + 13 ALA 14 ALA 20 -0.53047 + 14 ALA 15 ALA 18 -0.45906 + 15 ALA 15 ALA 19 -0.62815 + 16 ALA 15 ALA 20 -0.74535 + 17 ALA 16 ALA 18 -0.70778 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59961 + 2 ALA 3 ALA 5 -0.89862 + 3 ALA 3 ALA 6 -0.37704 + 4 ALA 4 ALA 6 -1.21323 + 5 ALA 4 ALA 7 -0.53571 + 6 ALA 5 ALA 7 -1.28766 + 7 ALA 5 ALA 8 -0.64827 + 8 ALA 6 ALA 8 -1.41654 + 9 ALA 6 ALA 9 -0.67877 + 10 ALA 7 ALA 9 -1.21541 + 11 ALA 7 ALA 10 -0.46275 + 12 ALA 8 ALA 10 -1.09742 + 13 ALA 15 ALA 20 -0.74535 + 14 ALA 16 ALA 18 -0.70778 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 D 12 ALA 14 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5774344145355 + VDW energy between peptide-group centers: -18.8317342880019 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60538 + 2 ALA 3 ALA 5 -1.54830 + 3 ALA 3 ALA 6 -0.68416 + 4 ALA 4 ALA 6 -1.15650 + 5 ALA 4 ALA 7 -0.73526 + 6 ALA 5 ALA 7 -1.84991 + 7 ALA 5 ALA 8 -0.56316 + 8 ALA 6 ALA 8 -1.01054 + 9 ALA 6 ALA 9 -0.53321 + 10 ALA 7 ALA 9 -1.49008 + 11 ALA 8 ALA 10 -0.62163 + 12 ALA 15 ALA 18 -0.36568 + 13 ALA 16 ALA 18 -0.60472 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60538 + 2 ALA 3 ALA 5 -1.54830 + 3 ALA 3 ALA 6 -0.68416 + 4 ALA 4 ALA 6 -1.15650 + 5 ALA 4 ALA 7 -0.73526 + 6 ALA 5 ALA 7 -1.84991 + 7 ALA 5 ALA 8 -0.56316 + 8 ALA 6 ALA 8 -1.01054 + 9 ALA 6 ALA 9 -0.53321 + 10 ALA 7 ALA 9 -1.49008 + 11 ALA 8 ALA 10 -0.62163 + 12 ALA 15 ALA 18 -0.36568 + 13 ALA 16 ALA 18 -0.60472 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 D 12 ALA 14 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6110885349125 + VDW energy between peptide-group centers: -18.8996159717003 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69569 + 2 ALA 3 ALA 5 -1.32682 + 3 ALA 3 ALA 6 -0.78004 + 4 ALA 4 ALA 6 -1.35166 + 5 ALA 4 ALA 7 -0.47648 + 6 ALA 5 ALA 7 -0.95730 + 7 ALA 5 ALA 8 -0.39834 + 8 ALA 6 ALA 8 -1.27464 + 9 ALA 6 ALA 9 -0.55678 + 10 ALA 7 ALA 9 -1.07491 + 11 ALA 7 ALA 10 -0.33198 + 12 ALA 8 ALA 10 -0.94008 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69569 + 2 ALA 3 ALA 5 -1.32682 + 3 ALA 3 ALA 6 -0.78004 + 4 ALA 4 ALA 6 -1.35166 + 5 ALA 4 ALA 7 -0.47648 + 6 ALA 5 ALA 7 -0.95730 + 7 ALA 5 ALA 8 -0.39834 + 8 ALA 6 ALA 8 -1.27464 + 9 ALA 6 ALA 9 -0.55678 + 10 ALA 7 ALA 9 -1.07491 + 11 ALA 7 ALA 10 -0.33198 + 12 ALA 8 ALA 10 -0.94008 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3172187117285 + VDW energy between peptide-group centers: -16.0250504351529 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.51879 + 2 ALA 3 ALA 6 -0.57469 + 3 ALA 4 ALA 6 -1.15939 + 4 ALA 4 ALA 7 -0.56757 + 5 ALA 5 ALA 7 -1.55974 + 6 ALA 5 ALA 8 -0.79060 + 7 ALA 6 ALA 8 -1.34762 + 8 ALA 6 ALA 9 -0.66229 + 9 ALA 7 ALA 9 -1.39381 + 10 ALA 7 ALA 10 -0.33433 + 11 ALA 8 ALA 10 -0.80206 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.51879 + 2 ALA 3 ALA 6 -0.57469 + 3 ALA 4 ALA 6 -1.15939 + 4 ALA 4 ALA 7 -0.56757 + 5 ALA 5 ALA 7 -1.55974 + 6 ALA 5 ALA 8 -0.79060 + 7 ALA 6 ALA 8 -1.34762 + 8 ALA 6 ALA 9 -0.66229 + 9 ALA 7 ALA 9 -1.39381 + 10 ALA 7 ALA 10 -0.33433 + 11 ALA 8 ALA 10 -0.80206 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7024576935666 + VDW energy between peptide-group centers: -17.5737183964461 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59753 + 2 ALA 3 ALA 5 -1.02438 + 3 ALA 3 ALA 6 -0.43885 + 4 ALA 4 ALA 6 -1.26927 + 5 ALA 4 ALA 7 -0.63856 + 6 ALA 5 ALA 7 -1.33436 + 7 ALA 5 ALA 8 -0.57556 + 8 ALA 6 ALA 8 -1.27248 + 9 ALA 6 ALA 9 -0.57278 + 10 ALA 7 ALA 9 -1.17545 + 11 ALA 8 ALA 10 -0.55851 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59753 + 2 ALA 3 ALA 5 -1.02438 + 3 ALA 3 ALA 6 -0.43885 + 4 ALA 4 ALA 6 -1.26927 + 5 ALA 4 ALA 7 -0.63856 + 6 ALA 5 ALA 7 -1.33436 + 7 ALA 5 ALA 8 -0.57556 + 8 ALA 6 ALA 8 -1.27248 + 9 ALA 6 ALA 9 -0.57278 + 10 ALA 7 ALA 9 -1.17545 + 11 ALA 8 ALA 10 -0.55851 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 20 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5826431485897 + VDW energy between peptide-group centers: -18.6939891294578 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73121 + 2 ALA 3 ALA 5 -1.29443 + 3 ALA 3 ALA 6 -0.68840 + 4 ALA 4 ALA 6 -1.45306 + 5 ALA 4 ALA 7 -0.76602 + 6 ALA 5 ALA 7 -1.37634 + 7 ALA 5 ALA 8 -0.55131 + 8 ALA 6 ALA 8 -1.30300 + 9 ALA 6 ALA 9 -0.47527 + 10 ALA 7 ALA 9 -1.29113 + 11 ALA 8 ALA 10 -0.64359 + 12 ALA 16 ALA 18 -0.56099 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73121 + 2 ALA 3 ALA 5 -1.29443 + 3 ALA 3 ALA 6 -0.68840 + 4 ALA 4 ALA 6 -1.45306 + 5 ALA 4 ALA 7 -0.76602 + 6 ALA 5 ALA 7 -1.37634 + 7 ALA 5 ALA 8 -0.55131 + 8 ALA 6 ALA 8 -1.30300 + 9 ALA 6 ALA 9 -0.47527 + 10 ALA 7 ALA 9 -1.29113 + 11 ALA 8 ALA 10 -0.64359 + 12 ALA 16 ALA 18 -0.56099 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 15 ALA 20 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2644972908333 + VDW energy between peptide-group centers: -20.7884736775604 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57883 + 2 ALA 3 ALA 5 -1.48091 + 3 ALA 3 ALA 6 -0.56027 + 4 ALA 4 ALA 6 -1.00708 + 5 ALA 4 ALA 7 -0.47833 + 6 ALA 5 ALA 7 -1.35884 + 7 ALA 5 ALA 8 -0.52675 + 8 ALA 6 ALA 8 -1.02152 + 9 ALA 6 ALA 9 -0.34995 + 10 ALA 7 ALA 9 -1.02794 + 11 ALA 8 ALA 10 -0.69313 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57883 + 2 ALA 3 ALA 5 -1.48091 + 3 ALA 3 ALA 6 -0.56027 + 4 ALA 4 ALA 6 -1.00708 + 5 ALA 4 ALA 7 -0.47833 + 6 ALA 5 ALA 7 -1.35884 + 7 ALA 5 ALA 8 -0.52675 + 8 ALA 6 ALA 8 -1.02152 + 9 ALA 6 ALA 9 -0.34995 + 10 ALA 7 ALA 9 -1.02794 + 11 ALA 8 ALA 10 -0.69313 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 654.51 +Momenta zeroed out, time 654.51 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1366549551532 + VDW energy between peptide-group centers: -19.1016143037601 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57168 + 2 ALA 3 ALA 5 -1.49934 + 3 ALA 3 ALA 6 -0.61468 + 4 ALA 4 ALA 6 -1.25076 + 5 ALA 4 ALA 7 -0.50568 + 6 ALA 5 ALA 7 -1.31660 + 7 ALA 5 ALA 8 -0.68339 + 8 ALA 6 ALA 8 -1.39403 + 9 ALA 6 ALA 9 -0.55753 + 10 ALA 7 ALA 9 -0.99621 + 11 ALA 8 ALA 10 -0.74501 + 12 ALA 16 ALA 18 -1.28097 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57168 + 2 ALA 3 ALA 5 -1.49934 + 3 ALA 3 ALA 6 -0.61468 + 4 ALA 4 ALA 6 -1.25076 + 5 ALA 4 ALA 7 -0.50568 + 6 ALA 5 ALA 7 -1.31660 + 7 ALA 5 ALA 8 -0.68339 + 8 ALA 6 ALA 8 -1.39403 + 9 ALA 6 ALA 9 -0.55753 + 10 ALA 7 ALA 9 -0.99621 + 11 ALA 8 ALA 10 -0.74501 + 12 ALA 16 ALA 18 -1.28097 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9573111395307 + VDW energy between peptide-group centers: -19.3985879588725 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.23394 + 2 ALA 3 ALA 6 -0.84642 + 3 ALA 4 ALA 6 -1.43102 + 4 ALA 4 ALA 7 -0.74984 + 5 ALA 5 ALA 7 -1.29070 + 6 ALA 5 ALA 8 -0.79442 + 7 ALA 6 ALA 8 -1.37845 + 8 ALA 6 ALA 9 -0.70222 + 9 ALA 7 ALA 9 -1.20032 + 10 ALA 8 ALA 10 -0.66293 + 11 ALA 16 ALA 18 -0.58698 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.23394 + 2 ALA 3 ALA 6 -0.84642 + 3 ALA 4 ALA 6 -1.43102 + 4 ALA 4 ALA 7 -0.74984 + 5 ALA 5 ALA 7 -1.29070 + 6 ALA 5 ALA 8 -0.79442 + 7 ALA 6 ALA 8 -1.37845 + 8 ALA 6 ALA 9 -0.70222 + 9 ALA 7 ALA 9 -1.20032 + 10 ALA 8 ALA 10 -0.66293 + 11 ALA 16 ALA 18 -0.58698 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 15 ALA 19 + 21 ALA 16 ALA 18 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1409691479085 + VDW energy between peptide-group centers: -19.7144420373910 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16093 + 2 ALA 3 ALA 6 -0.54796 + 3 ALA 4 ALA 6 -1.18799 + 4 ALA 4 ALA 7 -0.56730 + 5 ALA 5 ALA 7 -1.26854 + 6 ALA 5 ALA 8 -0.46866 + 7 ALA 6 ALA 8 -1.17635 + 8 ALA 6 ALA 9 -0.72338 + 9 ALA 7 ALA 9 -1.64729 + 10 ALA 8 ALA 10 -0.54722 + 11 ALA 15 ALA 17 -0.53495 + 12 ALA 15 ALA 18 -0.38281 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16093 + 2 ALA 3 ALA 6 -0.54796 + 3 ALA 4 ALA 6 -1.18799 + 4 ALA 4 ALA 7 -0.56730 + 5 ALA 5 ALA 7 -1.26854 + 6 ALA 5 ALA 8 -0.46866 + 7 ALA 6 ALA 8 -1.17635 + 8 ALA 6 ALA 9 -0.72338 + 9 ALA 7 ALA 9 -1.64729 + 10 ALA 8 ALA 10 -0.54722 + 11 ALA 15 ALA 17 -0.53495 + 12 ALA 15 ALA 18 -0.38281 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 18 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1411998597341 + VDW energy between peptide-group centers: -19.8548548850359 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.90546 + 2 ALA 3 ALA 6 -0.33262 + 3 ALA 4 ALA 6 -1.30758 + 4 ALA 5 ALA 7 -0.65892 + 5 ALA 6 ALA 8 -1.28237 + 6 ALA 6 ALA 9 -0.38631 + 7 ALA 7 ALA 9 -0.90265 + 8 ALA 8 ALA 10 -0.71229 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.90546 + 2 ALA 3 ALA 6 -0.33262 + 3 ALA 4 ALA 6 -1.30758 + 4 ALA 5 ALA 7 -0.65892 + 5 ALA 6 ALA 8 -1.28237 + 6 ALA 6 ALA 9 -0.38631 + 7 ALA 7 ALA 9 -0.90265 + 8 ALA 8 ALA 10 -0.71229 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 20 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + Hairpins: + +ALA 14 ALA 15 ALA 16 +ALA 20 ALA 19 ALA 18 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6076982852190 + VDW energy between peptide-group centers: -21.0971963851564 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.69966 + 2 ALA 4 ALA 6 -1.07155 + 3 ALA 5 ALA 7 -0.55008 + 4 ALA 6 ALA 8 -1.21689 + 5 ALA 7 ALA 9 -0.79258 + 6 ALA 7 ALA 10 -0.32050 + 7 ALA 8 ALA 10 -1.51042 + 8 ALA 16 ALA 19 -0.31049 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.69966 + 2 ALA 4 ALA 6 -1.07155 + 3 ALA 5 ALA 7 -0.55008 + 4 ALA 6 ALA 8 -1.21689 + 5 ALA 7 ALA 9 -0.79258 + 6 ALA 7 ALA 10 -0.32050 + 7 ALA 8 ALA 10 -1.51042 + 8 ALA 16 ALA 19 -0.31049 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 11 ALA 14 + 19 D 12 ALA 14 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9142159642393 + VDW energy between peptide-group centers: -22.1216514012628 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99926 + 2 ALA 4 ALA 6 -0.84865 + 3 ALA 5 ALA 7 -0.97056 + 4 ALA 6 ALA 8 -0.83924 + 5 ALA 7 ALA 9 -1.09887 + 6 ALA 8 ALA 10 -0.67989 + 7 ALA 15 ALA 19 -0.35267 + 8 ALA 16 ALA 18 -1.21395 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99926 + 2 ALA 4 ALA 6 -0.84865 + 3 ALA 5 ALA 7 -0.97056 + 4 ALA 6 ALA 8 -0.83924 + 5 ALA 7 ALA 9 -1.09887 + 6 ALA 8 ALA 10 -0.67989 + 7 ALA 15 ALA 19 -0.35267 + 8 ALA 16 ALA 18 -1.21395 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 11 ALA 14 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1463585886006 + VDW energy between peptide-group centers: -23.1625990591117 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.25514 + 2 ALA 3 ALA 6 -0.50212 + 3 ALA 4 ALA 6 -1.05143 + 4 ALA 4 ALA 7 -0.53330 + 5 ALA 5 ALA 7 -1.26406 + 6 ALA 5 ALA 8 -0.81526 + 7 ALA 6 ALA 8 -1.55137 + 8 ALA 6 ALA 9 -0.71160 + 9 ALA 7 ALA 9 -1.26163 + 10 ALA 8 ALA 10 -0.71820 + 11 ALA 16 ALA 18 -0.66032 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.25514 + 2 ALA 3 ALA 6 -0.50212 + 3 ALA 4 ALA 6 -1.05143 + 4 ALA 4 ALA 7 -0.53330 + 5 ALA 5 ALA 7 -1.26406 + 6 ALA 5 ALA 8 -0.81526 + 7 ALA 6 ALA 8 -1.55137 + 8 ALA 6 ALA 9 -0.71160 + 9 ALA 7 ALA 9 -1.26163 + 10 ALA 8 ALA 10 -0.71820 + 11 ALA 16 ALA 18 -0.66032 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8231718606437 + VDW energy between peptide-group centers: -21.2803437309563 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.27914 + 2 ALA 3 ALA 6 -0.59158 + 3 ALA 4 ALA 6 -1.07449 + 4 ALA 4 ALA 7 -0.74141 + 5 ALA 5 ALA 7 -1.43189 + 6 ALA 5 ALA 8 -0.73984 + 7 ALA 6 ALA 8 -1.14270 + 8 ALA 6 ALA 9 -0.53404 + 9 ALA 7 ALA 9 -1.26236 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.27914 + 2 ALA 3 ALA 6 -0.59158 + 3 ALA 4 ALA 6 -1.07449 + 4 ALA 4 ALA 7 -0.74141 + 5 ALA 5 ALA 7 -1.43189 + 6 ALA 5 ALA 8 -0.73984 + 7 ALA 6 ALA 8 -1.14270 + 8 ALA 6 ALA 9 -0.53404 + 9 ALA 7 ALA 9 -1.26236 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8380165604678 + VDW energy between peptide-group centers: -17.9975699494861 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69193 + 2 ALA 3 ALA 5 -1.18126 + 3 ALA 3 ALA 6 -0.30241 + 4 ALA 4 ALA 6 -1.04408 + 5 ALA 5 ALA 7 -1.16082 + 6 ALA 5 ALA 8 -0.31027 + 7 ALA 6 ALA 8 -1.15762 + 8 ALA 6 ALA 9 -0.36577 + 9 ALA 7 ALA 9 -1.08943 + 10 ALA 8 ALA 10 -0.64881 + 11 ALA 15 ALA 17 -0.60754 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69193 + 2 ALA 3 ALA 5 -1.18126 + 3 ALA 3 ALA 6 -0.30241 + 4 ALA 4 ALA 6 -1.04408 + 5 ALA 5 ALA 7 -1.16082 + 6 ALA 5 ALA 8 -0.31027 + 7 ALA 6 ALA 8 -1.15762 + 8 ALA 6 ALA 9 -0.36577 + 9 ALA 7 ALA 9 -1.08943 + 10 ALA 8 ALA 10 -0.64881 + 11 ALA 15 ALA 17 -0.60754 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.68574813673251 + VDW energy between peptide-group centers: -17.6701143295045 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59334 + 2 ALA 3 ALA 5 -1.15523 + 3 ALA 4 ALA 6 -0.73076 + 4 ALA 5 ALA 7 -0.69626 + 5 ALA 6 ALA 8 -0.95694 + 6 ALA 7 ALA 9 -1.20663 + 7 ALA 7 ALA 10 -0.39693 + 8 ALA 8 ALA 10 -0.97068 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59334 + 2 ALA 3 ALA 5 -1.15523 + 3 ALA 4 ALA 6 -0.73076 + 4 ALA 5 ALA 7 -0.69626 + 5 ALA 6 ALA 8 -0.95694 + 6 ALA 7 ALA 9 -1.20663 + 7 ALA 7 ALA 10 -0.39693 + 8 ALA 8 ALA 10 -0.97068 + UNRES seq: +Velocities reset to random values, time 741.73 +Momenta zeroed out, time 741.73 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6784061642153 + VDW energy between peptide-group centers: -18.0601439450261 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53256 + 2 ALA 3 ALA 5 -1.46601 + 3 ALA 3 ALA 6 -0.47256 + 4 ALA 4 ALA 6 -1.00630 + 5 ALA 5 ALA 7 -0.90604 + 6 ALA 6 ALA 8 -0.93746 + 7 ALA 7 ALA 9 -0.92526 + 8 ALA 7 ALA 10 -0.33237 + 9 ALA 8 ALA 10 -1.01302 + 10 ALA 16 ALA 18 -0.58167 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53256 + 2 ALA 3 ALA 5 -1.46601 + 3 ALA 3 ALA 6 -0.47256 + 4 ALA 4 ALA 6 -1.00630 + 5 ALA 5 ALA 7 -0.90604 + 6 ALA 6 ALA 8 -0.93746 + 7 ALA 7 ALA 9 -0.92526 + 8 ALA 7 ALA 10 -0.33237 + 9 ALA 8 ALA 10 -1.01302 + 10 ALA 16 ALA 18 -0.58167 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5837565525858 + VDW energy between peptide-group centers: -18.2347321095041 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60104 + 2 ALA 3 ALA 5 -1.41567 + 3 ALA 3 ALA 6 -0.69699 + 4 ALA 4 ALA 6 -1.27632 + 5 ALA 4 ALA 7 -0.50237 + 6 ALA 5 ALA 7 -1.29181 + 7 ALA 5 ALA 8 -0.44150 + 8 ALA 6 ALA 8 -1.31552 + 9 ALA 7 ALA 9 -0.87569 + 10 ALA 8 ALA 10 -0.70749 + 11 ALA 15 ALA 17 -0.62245 + 12 ALA 15 ALA 18 -0.38105 + 13 ALA 16 ALA 18 -0.51463 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60104 + 2 ALA 3 ALA 5 -1.41567 + 3 ALA 3 ALA 6 -0.69699 + 4 ALA 4 ALA 6 -1.27632 + 5 ALA 4 ALA 7 -0.50237 + 6 ALA 5 ALA 7 -1.29181 + 7 ALA 5 ALA 8 -0.44150 + 8 ALA 6 ALA 8 -1.31552 + 9 ALA 7 ALA 9 -0.87569 + 10 ALA 8 ALA 10 -0.70749 + 11 ALA 15 ALA 17 -0.62245 + 12 ALA 15 ALA 18 -0.38105 + 13 ALA 16 ALA 18 -0.51463 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 14 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1116634393801 + VDW energy between peptide-group centers: -19.9949996181683 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.67652 + 2 ALA 3 ALA 6 -0.32901 + 3 ALA 4 ALA 6 -1.28301 + 4 ALA 4 ALA 7 -0.79607 + 5 ALA 5 ALA 7 -1.27299 + 6 ALA 5 ALA 8 -0.86797 + 7 ALA 6 ALA 8 -1.51087 + 8 ALA 6 ALA 9 -0.52116 + 9 ALA 7 ALA 9 -0.92826 + 10 ALA 8 ALA 10 -0.54482 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.67652 + 2 ALA 3 ALA 6 -0.32901 + 3 ALA 4 ALA 6 -1.28301 + 4 ALA 4 ALA 7 -0.79607 + 5 ALA 5 ALA 7 -1.27299 + 6 ALA 5 ALA 8 -0.86797 + 7 ALA 6 ALA 8 -1.51087 + 8 ALA 6 ALA 9 -0.52116 + 9 ALA 7 ALA 9 -0.92826 + 10 ALA 8 ALA 10 -0.54482 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.0098055414120 + VDW energy between peptide-group centers: -16.2845921944170 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.00830 + 2 ALA 4 ALA 6 -0.87723 + 3 ALA 4 ALA 7 -0.34765 + 4 ALA 5 ALA 7 -1.20093 + 5 ALA 5 ALA 8 -0.55574 + 6 ALA 6 ALA 8 -1.28748 + 7 ALA 6 ALA 9 -0.54922 + 8 ALA 7 ALA 9 -1.40173 + 9 ALA 8 ALA 10 -0.66120 + 10 ALA 15 ALA 17 -0.87806 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.00830 + 2 ALA 4 ALA 6 -0.87723 + 3 ALA 4 ALA 7 -0.34765 + 4 ALA 5 ALA 7 -1.20093 + 5 ALA 5 ALA 8 -0.55574 + 6 ALA 6 ALA 8 -1.28748 + 7 ALA 6 ALA 9 -0.54922 + 8 ALA 7 ALA 9 -1.40173 + 9 ALA 8 ALA 10 -0.66120 + 10 ALA 15 ALA 17 -0.87806 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2937359435057 + VDW energy between peptide-group centers: -15.6418734963052 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.51591 + 2 ALA 3 ALA 6 -0.54096 + 3 ALA 4 ALA 6 -1.16304 + 4 ALA 5 ALA 7 -0.74783 + 5 ALA 6 ALA 8 -1.19619 + 6 ALA 7 ALA 9 -0.62295 + 7 ALA 8 ALA 10 -0.93558 + 8 ALA 15 ALA 17 -1.17195 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.51591 + 2 ALA 3 ALA 6 -0.54096 + 3 ALA 4 ALA 6 -1.16304 + 4 ALA 5 ALA 7 -0.74783 + 5 ALA 6 ALA 8 -1.19619 + 6 ALA 7 ALA 9 -0.62295 + 7 ALA 8 ALA 10 -0.93558 + 8 ALA 15 ALA 17 -1.17195 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8822242446378 + VDW energy between peptide-group centers: -16.2525494405628 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.65227 + 2 ALA 3 ALA 6 -0.76842 + 3 ALA 4 ALA 6 -1.18551 + 4 ALA 5 ALA 7 -0.93168 + 5 ALA 5 ALA 8 -0.30400 + 6 ALA 6 ALA 8 -1.15358 + 7 ALA 7 ALA 9 -0.85510 + 8 ALA 8 ALA 10 -0.79324 + 9 ALA 15 ALA 17 -0.71117 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.65227 + 2 ALA 3 ALA 6 -0.76842 + 3 ALA 4 ALA 6 -1.18551 + 4 ALA 5 ALA 7 -0.93168 + 5 ALA 5 ALA 8 -0.30400 + 6 ALA 6 ALA 8 -1.15358 + 7 ALA 7 ALA 9 -0.85510 + 8 ALA 8 ALA 10 -0.79324 + 9 ALA 15 ALA 17 -0.71117 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8459328162320 + VDW energy between peptide-group centers: -16.5998665568872 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.25835 + 2 ALA 3 ALA 6 -0.76962 + 3 ALA 4 ALA 6 -1.55822 + 4 ALA 4 ALA 7 -0.81657 + 5 ALA 5 ALA 7 -1.33602 + 6 ALA 5 ALA 8 -0.55494 + 7 ALA 6 ALA 8 -1.16481 + 8 ALA 6 ALA 9 -0.64913 + 9 ALA 7 ALA 9 -1.25849 + 10 ALA 8 ALA 10 -0.55111 + 11 ALA 14 ALA 16 -0.65532 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.25835 + 2 ALA 3 ALA 6 -0.76962 + 3 ALA 4 ALA 6 -1.55822 + 4 ALA 4 ALA 7 -0.81657 + 5 ALA 5 ALA 7 -1.33602 + 6 ALA 5 ALA 8 -0.55494 + 7 ALA 6 ALA 8 -1.16481 + 8 ALA 6 ALA 9 -0.64913 + 9 ALA 7 ALA 9 -1.25849 + 10 ALA 8 ALA 10 -0.55111 + 11 ALA 14 ALA 16 -0.65532 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9719667796088 + VDW energy between peptide-group centers: -18.4164098798409 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99923 + 2 ALA 3 ALA 6 -0.44266 + 3 ALA 4 ALA 6 -1.14603 + 4 ALA 4 ALA 7 -0.60969 + 5 ALA 5 ALA 7 -1.18731 + 6 ALA 5 ALA 8 -0.56627 + 7 ALA 6 ALA 8 -1.10102 + 8 ALA 6 ALA 9 -0.62670 + 9 ALA 7 ALA 9 -1.25008 + 10 ALA 7 ALA 10 -0.35387 + 11 ALA 8 ALA 10 -0.84253 + 12 ALA 14 ALA 16 -0.84169 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99923 + 2 ALA 3 ALA 6 -0.44266 + 3 ALA 4 ALA 6 -1.14603 + 4 ALA 4 ALA 7 -0.60969 + 5 ALA 5 ALA 7 -1.18731 + 6 ALA 5 ALA 8 -0.56627 + 7 ALA 6 ALA 8 -1.10102 + 8 ALA 6 ALA 9 -0.62670 + 9 ALA 7 ALA 9 -1.25008 + 10 ALA 7 ALA 10 -0.35387 + 11 ALA 8 ALA 10 -0.84253 + 12 ALA 14 ALA 16 -0.84169 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 16 ALA 18 + 26 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4826314307108 + VDW energy between peptide-group centers: -14.8277596084760 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.47114 + 2 ALA 3 ALA 6 -0.55830 + 3 ALA 4 ALA 6 -1.29734 + 4 ALA 4 ALA 7 -0.62293 + 5 ALA 5 ALA 7 -1.53704 + 6 ALA 5 ALA 8 -0.68820 + 7 ALA 6 ALA 8 -1.39221 + 8 ALA 6 ALA 9 -0.41537 + 9 ALA 7 ALA 9 -1.05799 + 10 ALA 8 ALA 10 -0.86757 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.47114 + 2 ALA 3 ALA 6 -0.55830 + 3 ALA 4 ALA 6 -1.29734 + 4 ALA 4 ALA 7 -0.62293 + 5 ALA 5 ALA 7 -1.53704 + 6 ALA 5 ALA 8 -0.68820 + 7 ALA 6 ALA 8 -1.39221 + 8 ALA 6 ALA 9 -0.41537 + 9 ALA 7 ALA 9 -1.05799 + 10 ALA 8 ALA 10 -0.86757 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9426069641369 + VDW energy between peptide-group centers: -16.4545234257369 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52113 + 2 ALA 3 ALA 5 -0.80307 + 3 ALA 3 ALA 6 -0.39633 + 4 ALA 4 ALA 6 -1.40605 + 5 ALA 4 ALA 7 -0.44946 + 6 ALA 5 ALA 7 -1.02433 + 7 ALA 6 ALA 8 -1.22906 + 8 ALA 6 ALA 9 -0.35832 + 9 ALA 7 ALA 9 -1.07072 + 10 ALA 7 ALA 10 -0.34527 + 11 ALA 8 ALA 10 -0.92289 + 12 ALA 14 ALA 16 -0.91854 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52113 + 2 ALA 3 ALA 5 -0.80307 + 3 ALA 3 ALA 6 -0.39633 + 4 ALA 4 ALA 6 -1.40605 + 5 ALA 4 ALA 7 -0.44946 + 6 ALA 5 ALA 7 -1.02433 + 7 ALA 6 ALA 8 -1.22906 + 8 ALA 6 ALA 9 -0.35832 + 9 ALA 7 ALA 9 -1.07072 + 10 ALA 7 ALA 10 -0.34527 + 11 ALA 8 ALA 10 -0.92289 + 12 ALA 14 ALA 16 -0.91854 +Helix 1 5 11 + UNRES seq: + helix 6 12 +Velocities reset to random values, time 833.86 +Momenta zeroed out, time 833.86 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8665827736431 + VDW energy between peptide-group centers: -15.7853871447251 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52910 + 2 ALA 3 ALA 5 -1.18831 + 3 ALA 3 ALA 6 -0.61680 + 4 ALA 4 ALA 6 -1.39757 + 5 ALA 4 ALA 7 -0.88047 + 6 ALA 5 ALA 7 -1.50214 + 7 ALA 5 ALA 8 -0.36545 + 8 ALA 6 ALA 8 -0.87881 + 9 ALA 6 ALA 9 -0.42390 + 10 ALA 7 ALA 9 -1.63417 + 11 ALA 7 ALA 10 -0.44738 + 12 ALA 8 ALA 10 -0.76464 + 13 ALA 14 ALA 16 -0.63920 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52910 + 2 ALA 3 ALA 5 -1.18831 + 3 ALA 3 ALA 6 -0.61680 + 4 ALA 4 ALA 6 -1.39757 + 5 ALA 4 ALA 7 -0.88047 + 6 ALA 5 ALA 7 -1.50214 + 7 ALA 5 ALA 8 -0.36545 + 8 ALA 6 ALA 8 -0.87881 + 9 ALA 6 ALA 9 -0.42390 + 10 ALA 7 ALA 9 -1.63417 + 11 ALA 7 ALA 10 -0.44738 + 12 ALA 8 ALA 10 -0.76464 + 13 ALA 14 ALA 16 -0.63920 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6576917652262 + VDW energy between peptide-group centers: -15.5039928075126 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.35211 + 2 ALA 3 ALA 6 -0.69243 + 3 ALA 4 ALA 6 -1.18860 + 4 ALA 4 ALA 7 -0.32122 + 5 ALA 5 ALA 7 -0.90368 + 6 ALA 5 ALA 8 -0.69820 + 7 ALA 6 ALA 8 -1.80749 + 8 ALA 6 ALA 9 -0.67016 + 9 ALA 7 ALA 9 -0.87074 + 10 ALA 7 ALA 10 -0.41880 + 11 ALA 8 ALA 10 -1.35201 + 12 ALA 14 ALA 16 -0.62646 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.35211 + 2 ALA 3 ALA 6 -0.69243 + 3 ALA 4 ALA 6 -1.18860 + 4 ALA 4 ALA 7 -0.32122 + 5 ALA 5 ALA 7 -0.90368 + 6 ALA 5 ALA 8 -0.69820 + 7 ALA 6 ALA 8 -1.80749 + 8 ALA 6 ALA 9 -0.67016 + 9 ALA 7 ALA 9 -0.87074 + 10 ALA 7 ALA 10 -0.41880 + 11 ALA 8 ALA 10 -1.35201 + 12 ALA 14 ALA 16 -0.62646 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4115053052908 + VDW energy between peptide-group centers: -15.4958224193552 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26512 + 2 ALA 3 ALA 6 -0.36621 + 3 ALA 4 ALA 6 -0.91191 + 4 ALA 4 ALA 7 -0.33012 + 5 ALA 5 ALA 7 -1.22212 + 6 ALA 5 ALA 8 -0.56716 + 7 ALA 6 ALA 8 -1.28617 + 8 ALA 6 ALA 9 -0.90743 + 9 ALA 7 ALA 9 -1.51924 + 10 ALA 7 ALA 10 -0.45725 + 11 ALA 8 ALA 10 -0.74294 + 12 ALA 14 ALA 16 -1.26569 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26512 + 2 ALA 3 ALA 6 -0.36621 + 3 ALA 4 ALA 6 -0.91191 + 4 ALA 4 ALA 7 -0.33012 + 5 ALA 5 ALA 7 -1.22212 + 6 ALA 5 ALA 8 -0.56716 + 7 ALA 6 ALA 8 -1.28617 + 8 ALA 6 ALA 9 -0.90743 + 9 ALA 7 ALA 9 -1.51924 + 10 ALA 7 ALA 10 -0.45725 + 11 ALA 8 ALA 10 -0.74294 + 12 ALA 14 ALA 16 -1.26569 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0093330269476 + VDW energy between peptide-group centers: -13.7582510943297 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60204 + 2 ALA 3 ALA 5 -1.56685 + 3 ALA 3 ALA 6 -0.73859 + 4 ALA 4 ALA 6 -1.56491 + 5 ALA 4 ALA 7 -0.60243 + 6 ALA 5 ALA 7 -1.20987 + 7 ALA 5 ALA 8 -0.40412 + 8 ALA 6 ALA 8 -1.07982 + 9 ALA 6 ALA 9 -0.44630 + 10 ALA 7 ALA 9 -1.30219 + 11 ALA 8 ALA 10 -0.71532 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60204 + 2 ALA 3 ALA 5 -1.56685 + 3 ALA 3 ALA 6 -0.73859 + 4 ALA 4 ALA 6 -1.56491 + 5 ALA 4 ALA 7 -0.60243 + 6 ALA 5 ALA 7 -1.20987 + 7 ALA 5 ALA 8 -0.40412 + 8 ALA 6 ALA 8 -1.07982 + 9 ALA 6 ALA 9 -0.44630 + 10 ALA 7 ALA 9 -1.30219 + 11 ALA 8 ALA 10 -0.71532 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.77454864167990 + VDW energy between peptide-group centers: -17.5644919632175 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55660 + 2 ALA 3 ALA 5 -0.99287 + 3 ALA 3 ALA 6 -0.57201 + 4 ALA 4 ALA 6 -1.29559 + 5 ALA 4 ALA 7 -0.61325 + 6 ALA 5 ALA 7 -1.02242 + 7 ALA 5 ALA 8 -0.41068 + 8 ALA 6 ALA 8 -1.11067 + 9 ALA 7 ALA 9 -0.59351 + 10 ALA 8 ALA 10 -0.60069 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55660 + 2 ALA 3 ALA 5 -0.99287 + 3 ALA 3 ALA 6 -0.57201 + 4 ALA 4 ALA 6 -1.29559 + 5 ALA 4 ALA 7 -0.61325 + 6 ALA 5 ALA 7 -1.02242 + 7 ALA 5 ALA 8 -0.41068 + 8 ALA 6 ALA 8 -1.11067 + 9 ALA 7 ALA 9 -0.59351 + 10 ALA 8 ALA 10 -0.60069 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3106056919355 + VDW energy between peptide-group centers: -14.6094884854136 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55318 + 2 ALA 3 ALA 5 -1.28425 + 3 ALA 3 ALA 6 -0.40789 + 4 ALA 4 ALA 6 -1.31598 + 5 ALA 4 ALA 7 -0.50443 + 6 ALA 5 ALA 7 -1.51667 + 7 ALA 5 ALA 8 -0.66966 + 8 ALA 6 ALA 8 -1.19295 + 9 ALA 7 ALA 9 -0.67339 + 10 ALA 8 ALA 10 -0.82140 + 11 ALA 15 ALA 17 -0.71405 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55318 + 2 ALA 3 ALA 5 -1.28425 + 3 ALA 3 ALA 6 -0.40789 + 4 ALA 4 ALA 6 -1.31598 + 5 ALA 4 ALA 7 -0.50443 + 6 ALA 5 ALA 7 -1.51667 + 7 ALA 5 ALA 8 -0.66966 + 8 ALA 6 ALA 8 -1.19295 + 9 ALA 7 ALA 9 -0.67339 + 10 ALA 8 ALA 10 -0.82140 + 11 ALA 15 ALA 17 -0.71405 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.45296895398108 + VDW energy between peptide-group centers: -16.1683899229931 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68600 + 2 ALA 3 ALA 5 -1.39413 + 3 ALA 4 ALA 6 -0.74697 + 4 ALA 5 ALA 7 -1.09772 + 5 ALA 5 ALA 8 -0.46305 + 6 ALA 6 ALA 8 -1.00400 + 7 ALA 7 ALA 9 -0.82121 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68600 + 2 ALA 3 ALA 5 -1.39413 + 3 ALA 4 ALA 6 -0.74697 + 4 ALA 5 ALA 7 -1.09772 + 5 ALA 5 ALA 8 -0.46305 + 6 ALA 6 ALA 8 -1.00400 + 7 ALA 7 ALA 9 -0.82121 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0296659982359 + VDW energy between peptide-group centers: -14.9145661685196 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84508 + 2 ALA 2 ALA 5 -0.40855 + 3 ALA 3 ALA 5 -1.38417 + 4 ALA 3 ALA 6 -0.62195 + 5 ALA 4 ALA 6 -1.14612 + 6 ALA 4 ALA 7 -0.60323 + 7 ALA 5 ALA 7 -1.75344 + 8 ALA 5 ALA 8 -0.75307 + 9 ALA 6 ALA 8 -1.39829 + 10 ALA 6 ALA 9 -0.60799 + 11 ALA 7 ALA 9 -1.30373 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84508 + 2 ALA 2 ALA 5 -0.40855 + 3 ALA 3 ALA 5 -1.38417 + 4 ALA 3 ALA 6 -0.62195 + 5 ALA 4 ALA 6 -1.14612 + 6 ALA 4 ALA 7 -0.60323 + 7 ALA 5 ALA 7 -1.75344 + 8 ALA 5 ALA 8 -0.75307 + 9 ALA 6 ALA 8 -1.39829 + 10 ALA 6 ALA 9 -0.60799 + 11 ALA 7 ALA 9 -1.30373 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5827804715884 + VDW energy between peptide-group centers: -18.0996890501293 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69886 + 2 ALA 2 ALA 5 -0.31265 + 3 ALA 3 ALA 5 -1.35727 + 4 ALA 3 ALA 6 -0.76473 + 5 ALA 4 ALA 6 -1.14721 + 6 ALA 4 ALA 7 -0.68593 + 7 ALA 5 ALA 7 -1.36685 + 8 ALA 5 ALA 8 -0.56459 + 9 ALA 6 ALA 8 -1.10801 + 10 ALA 6 ALA 9 -0.71405 + 11 ALA 7 ALA 9 -1.29383 + 12 ALA 14 ALA 16 -0.54695 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69886 + 2 ALA 2 ALA 5 -0.31265 + 3 ALA 3 ALA 5 -1.35727 + 4 ALA 3 ALA 6 -0.76473 + 5 ALA 4 ALA 6 -1.14721 + 6 ALA 4 ALA 7 -0.68593 + 7 ALA 5 ALA 7 -1.36685 + 8 ALA 5 ALA 8 -0.56459 + 9 ALA 6 ALA 8 -1.10801 + 10 ALA 6 ALA 9 -0.71405 + 11 ALA 7 ALA 9 -1.29383 + 12 ALA 14 ALA 16 -0.54695 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4828193599455 + VDW energy between peptide-group centers: -17.2378961005364 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55148 + 2 ALA 2 ALA 5 -0.30671 + 3 ALA 3 ALA 5 -1.46505 + 4 ALA 3 ALA 6 -0.66980 + 5 ALA 4 ALA 6 -0.97390 + 6 ALA 4 ALA 7 -0.43488 + 7 ALA 5 ALA 7 -1.49410 + 8 ALA 5 ALA 8 -0.60853 + 9 ALA 6 ALA 8 -1.36024 + 10 ALA 6 ALA 9 -0.58297 + 11 ALA 7 ALA 9 -1.25646 + 12 ALA 7 ALA 10 -0.50534 + 13 ALA 8 ALA 10 -1.08873 + 14 ALA 14 ALA 16 -0.90831 + 15 ALA 15 ALA 17 -0.78866 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55148 + 2 ALA 2 ALA 5 -0.30671 + 3 ALA 3 ALA 5 -1.46505 + 4 ALA 3 ALA 6 -0.66980 + 5 ALA 4 ALA 6 -0.97390 + 6 ALA 4 ALA 7 -0.43488 + 7 ALA 5 ALA 7 -1.49410 + 8 ALA 5 ALA 8 -0.60853 + 9 ALA 6 ALA 8 -1.36024 + 10 ALA 6 ALA 9 -0.58297 + 11 ALA 7 ALA 9 -1.25646 + 12 ALA 7 ALA 10 -0.50534 + 13 ALA 8 ALA 10 -1.08873 + 14 ALA 14 ALA 16 -0.90831 + 15 ALA 15 ALA 17 -0.78866 +Helix 1 1 11 + UNRES seq: + helix 2 12 +Velocities reset to random values, time 929.30 +Momenta zeroed out, time 929.30 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1548083577334 + VDW energy between peptide-group centers: -16.0902093209974 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.92098 + 2 ALA 3 ALA 5 -1.04433 + 3 ALA 3 ALA 6 -0.55881 + 4 ALA 4 ALA 6 -1.57033 + 5 ALA 4 ALA 7 -0.74029 + 6 ALA 5 ALA 7 -1.28586 + 7 ALA 5 ALA 8 -0.62833 + 8 ALA 6 ALA 8 -1.51119 + 9 ALA 6 ALA 9 -0.45770 + 10 ALA 7 ALA 9 -0.90485 + 11 ALA 7 ALA 10 -0.35974 + 12 ALA 8 ALA 10 -1.01957 + 13 ALA 13 ALA 15 -1.05047 + 14 ALA 14 ALA 16 -0.61221 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.92098 + 2 ALA 3 ALA 5 -1.04433 + 3 ALA 3 ALA 6 -0.55881 + 4 ALA 4 ALA 6 -1.57033 + 5 ALA 4 ALA 7 -0.74029 + 6 ALA 5 ALA 7 -1.28586 + 7 ALA 5 ALA 8 -0.62833 + 8 ALA 6 ALA 8 -1.51119 + 9 ALA 6 ALA 9 -0.45770 + 10 ALA 7 ALA 9 -0.90485 + 11 ALA 7 ALA 10 -0.35974 + 12 ALA 8 ALA 10 -1.01957 + 13 ALA 13 ALA 15 -1.05047 + 14 ALA 14 ALA 16 -0.61221 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 16 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 15 ALA 17 + 25 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1633748808014 + VDW energy between peptide-group centers: -14.1868609184934 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.58288 + 2 ALA 3 ALA 6 -0.68879 + 3 ALA 4 ALA 6 -1.16145 + 4 ALA 4 ALA 7 -0.51602 + 5 ALA 5 ALA 7 -1.45937 + 6 ALA 5 ALA 8 -0.65831 + 7 ALA 6 ALA 8 -1.35309 + 8 ALA 6 ALA 9 -0.53239 + 9 ALA 7 ALA 9 -1.18467 + 10 ALA 8 ALA 10 -0.53686 + 11 ALA 14 ALA 16 -1.82233 + 12 ALA 15 ALA 17 -0.55616 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.58288 + 2 ALA 3 ALA 6 -0.68879 + 3 ALA 4 ALA 6 -1.16145 + 4 ALA 4 ALA 7 -0.51602 + 5 ALA 5 ALA 7 -1.45937 + 6 ALA 5 ALA 8 -0.65831 + 7 ALA 6 ALA 8 -1.35309 + 8 ALA 6 ALA 9 -0.53239 + 9 ALA 7 ALA 9 -1.18467 + 10 ALA 8 ALA 10 -0.53686 + 11 ALA 14 ALA 16 -1.82233 + 12 ALA 15 ALA 17 -0.55616 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1619097393552 + VDW energy between peptide-group centers: -16.3417396228499 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.33640 + 2 ALA 3 ALA 6 -0.64058 + 3 ALA 4 ALA 6 -1.18019 + 4 ALA 4 ALA 7 -0.42623 + 5 ALA 5 ALA 7 -1.02279 + 6 ALA 5 ALA 8 -0.72998 + 7 ALA 6 ALA 8 -1.58909 + 8 ALA 6 ALA 9 -0.54517 + 9 ALA 7 ALA 9 -0.89152 + 10 ALA 14 ALA 16 -1.10357 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.33640 + 2 ALA 3 ALA 6 -0.64058 + 3 ALA 4 ALA 6 -1.18019 + 4 ALA 4 ALA 7 -0.42623 + 5 ALA 5 ALA 7 -1.02279 + 6 ALA 5 ALA 8 -0.72998 + 7 ALA 6 ALA 8 -1.58909 + 8 ALA 6 ALA 9 -0.54517 + 9 ALA 7 ALA 9 -0.89152 + 10 ALA 14 ALA 16 -1.10357 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3053824859286 + VDW energy between peptide-group centers: -15.3689859610158 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51090 + 2 ALA 3 ALA 5 -1.09453 + 3 ALA 3 ALA 6 -0.55250 + 4 ALA 4 ALA 6 -1.34349 + 5 ALA 4 ALA 7 -0.64739 + 6 ALA 5 ALA 7 -1.30607 + 7 ALA 5 ALA 8 -0.79868 + 8 ALA 6 ALA 8 -1.65686 + 9 ALA 6 ALA 9 -0.47375 + 10 ALA 7 ALA 9 -0.87552 + 11 ALA 14 ALA 16 -1.08020 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51090 + 2 ALA 3 ALA 5 -1.09453 + 3 ALA 3 ALA 6 -0.55250 + 4 ALA 4 ALA 6 -1.34349 + 5 ALA 4 ALA 7 -0.64739 + 6 ALA 5 ALA 7 -1.30607 + 7 ALA 5 ALA 8 -0.79868 + 8 ALA 6 ALA 8 -1.65686 + 9 ALA 6 ALA 9 -0.47375 + 10 ALA 7 ALA 9 -0.87552 + 11 ALA 14 ALA 16 -1.08020 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2765291548318 + VDW energy between peptide-group centers: -15.4034391897209 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50591 + 2 ALA 3 ALA 5 -1.43484 + 3 ALA 3 ALA 6 -0.57482 + 4 ALA 4 ALA 6 -1.41769 + 5 ALA 4 ALA 7 -0.67512 + 6 ALA 5 ALA 7 -1.33424 + 7 ALA 5 ALA 8 -0.47724 + 8 ALA 6 ALA 8 -0.93255 + 9 ALA 7 ALA 9 -0.60115 + 10 ALA 14 ALA 16 -1.13802 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50591 + 2 ALA 3 ALA 5 -1.43484 + 3 ALA 3 ALA 6 -0.57482 + 4 ALA 4 ALA 6 -1.41769 + 5 ALA 4 ALA 7 -0.67512 + 6 ALA 5 ALA 7 -1.33424 + 7 ALA 5 ALA 8 -0.47724 + 8 ALA 6 ALA 8 -0.93255 + 9 ALA 7 ALA 9 -0.60115 + 10 ALA 14 ALA 16 -1.13802 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8123584372927 + VDW energy between peptide-group centers: -16.8610263173642 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58032 + 2 ALA 3 ALA 5 -0.97641 + 3 ALA 3 ALA 6 -0.49829 + 4 ALA 4 ALA 6 -1.71118 + 5 ALA 4 ALA 7 -0.65366 + 6 ALA 5 ALA 7 -1.03601 + 7 ALA 5 ALA 8 -0.42784 + 8 ALA 6 ALA 8 -1.33768 + 9 ALA 7 ALA 9 -0.77024 + 10 ALA 8 ALA 10 -0.56355 + 11 ALA 13 ALA 15 -0.57887 + 12 ALA 14 ALA 16 -1.20323 + 13 ALA 14 ALA 17 -0.43881 + 14 ALA 15 ALA 17 -0.71189 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58032 + 2 ALA 3 ALA 5 -0.97641 + 3 ALA 3 ALA 6 -0.49829 + 4 ALA 4 ALA 6 -1.71118 + 5 ALA 4 ALA 7 -0.65366 + 6 ALA 5 ALA 7 -1.03601 + 7 ALA 5 ALA 8 -0.42784 + 8 ALA 6 ALA 8 -1.33768 + 9 ALA 7 ALA 9 -0.77024 + 10 ALA 8 ALA 10 -0.56355 + 11 ALA 13 ALA 15 -0.57887 + 12 ALA 14 ALA 16 -1.20323 + 13 ALA 14 ALA 17 -0.43881 + 14 ALA 15 ALA 17 -0.71189 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9722244274462 + VDW energy between peptide-group centers: -18.1521731211490 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.12951 + 2 ALA 3 ALA 6 -0.52516 + 3 ALA 4 ALA 6 -1.35241 + 4 ALA 4 ALA 7 -0.64270 + 5 ALA 5 ALA 7 -1.22200 + 6 ALA 5 ALA 8 -0.59373 + 7 ALA 6 ALA 8 -1.19107 + 8 ALA 6 ALA 9 -0.36260 + 9 ALA 7 ALA 9 -0.98477 + 10 ALA 8 ALA 10 -0.99954 + 11 ALA 13 ALA 15 -0.77768 + 12 ALA 13 ALA 16 -0.38960 + 13 ALA 14 ALA 16 -1.35292 + 14 ALA 15 ALA 17 -0.53695 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.12951 + 2 ALA 3 ALA 6 -0.52516 + 3 ALA 4 ALA 6 -1.35241 + 4 ALA 4 ALA 7 -0.64270 + 5 ALA 5 ALA 7 -1.22200 + 6 ALA 5 ALA 8 -0.59373 + 7 ALA 6 ALA 8 -1.19107 + 8 ALA 6 ALA 9 -0.36260 + 9 ALA 7 ALA 9 -0.98477 + 10 ALA 8 ALA 10 -0.99954 + 11 ALA 13 ALA 15 -0.77768 + 12 ALA 13 ALA 16 -0.38960 + 13 ALA 14 ALA 16 -1.35292 + 14 ALA 15 ALA 17 -0.53695 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 16 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2885508334881 + VDW energy between peptide-group centers: -19.5520743005101 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52754 + 2 ALA 3 ALA 5 -1.11415 + 3 ALA 3 ALA 6 -0.56993 + 4 ALA 4 ALA 6 -1.21082 + 5 ALA 4 ALA 7 -0.53736 + 6 ALA 5 ALA 7 -1.15268 + 7 ALA 5 ALA 8 -0.67358 + 8 ALA 6 ALA 8 -1.48708 + 9 ALA 6 ALA 9 -0.99292 + 10 ALA 7 ALA 9 -1.24659 + 11 ALA 7 ALA 10 -0.40188 + 12 ALA 8 ALA 10 -0.77086 + 13 ALA 13 ALA 15 -0.67423 + 14 ALA 14 ALA 16 -1.28884 + 15 ALA 14 ALA 17 -0.39442 + 16 ALA 15 ALA 17 -0.67909 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52754 + 2 ALA 3 ALA 5 -1.11415 + 3 ALA 3 ALA 6 -0.56993 + 4 ALA 4 ALA 6 -1.21082 + 5 ALA 4 ALA 7 -0.53736 + 6 ALA 5 ALA 7 -1.15268 + 7 ALA 5 ALA 8 -0.67358 + 8 ALA 6 ALA 8 -1.48708 + 9 ALA 6 ALA 9 -0.99292 + 10 ALA 7 ALA 9 -1.24659 + 11 ALA 7 ALA 10 -0.40188 + 12 ALA 8 ALA 10 -0.77086 + 13 ALA 13 ALA 15 -0.67423 + 14 ALA 14 ALA 16 -1.28884 + 15 ALA 14 ALA 17 -0.39442 + 16 ALA 15 ALA 17 -0.67909 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7339357304811 + VDW energy between peptide-group centers: -18.3013835540013 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.65073 + 2 ALA 3 ALA 6 -0.83771 + 3 ALA 4 ALA 6 -1.25439 + 4 ALA 4 ALA 7 -0.44178 + 5 ALA 5 ALA 7 -1.13704 + 6 ALA 5 ALA 8 -0.43743 + 7 ALA 6 ALA 8 -1.08357 + 8 ALA 6 ALA 9 -0.76949 + 9 ALA 7 ALA 9 -1.59435 + 10 ALA 7 ALA 10 -0.30125 + 11 ALA 8 ALA 10 -0.62666 + 12 ALA 13 ALA 15 -0.66868 + 13 ALA 14 ALA 16 -0.62140 + 14 ALA 15 ALA 17 -1.05349 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.65073 + 2 ALA 3 ALA 6 -0.83771 + 3 ALA 4 ALA 6 -1.25439 + 4 ALA 4 ALA 7 -0.44178 + 5 ALA 5 ALA 7 -1.13704 + 6 ALA 5 ALA 8 -0.43743 + 7 ALA 6 ALA 8 -1.08357 + 8 ALA 6 ALA 9 -0.76949 + 9 ALA 7 ALA 9 -1.59435 + 10 ALA 7 ALA 10 -0.30125 + 11 ALA 8 ALA 10 -0.62666 + 12 ALA 13 ALA 15 -0.66868 + 13 ALA 14 ALA 16 -0.62140 + 14 ALA 15 ALA 17 -1.05349 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.2457648348581 + VDW energy between peptide-group centers: -17.8951114208915 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.81421 + 2 ALA 3 ALA 5 -0.96905 + 3 ALA 3 ALA 6 -0.50519 + 4 ALA 4 ALA 6 -1.48237 + 5 ALA 4 ALA 7 -0.33217 + 6 ALA 5 ALA 7 -0.78038 + 7 ALA 5 ALA 8 -0.37321 + 8 ALA 6 ALA 8 -2.02986 + 9 ALA 6 ALA 9 -0.66262 + 10 ALA 7 ALA 9 -1.14327 + 11 ALA 8 ALA 10 -0.61119 + 12 ALA 13 ALA 15 -0.50976 + 13 ALA 14 ALA 16 -0.61345 + 14 ALA 15 ALA 17 -0.90337 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.81421 + 2 ALA 3 ALA 5 -0.96905 + 3 ALA 3 ALA 6 -0.50519 + 4 ALA 4 ALA 6 -1.48237 + 5 ALA 4 ALA 7 -0.33217 + 6 ALA 5 ALA 7 -0.78038 + 7 ALA 5 ALA 8 -0.37321 + 8 ALA 6 ALA 8 -2.02986 + 9 ALA 6 ALA 9 -0.66262 + 10 ALA 7 ALA 9 -1.14327 + 11 ALA 8 ALA 10 -0.61119 + 12 ALA 13 ALA 15 -0.50976 + 13 ALA 14 ALA 16 -0.61345 + 14 ALA 15 ALA 17 -0.90337 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 1025.56 +Momenta zeroed out, time 1025.56 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4465057978984 + VDW energy between peptide-group centers: -18.9767433811187 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.01859 + 2 ALA 4 ALA 6 -0.98896 + 3 ALA 4 ALA 7 -0.43741 + 4 ALA 5 ALA 7 -1.74130 + 5 ALA 5 ALA 8 -0.59467 + 6 ALA 6 ALA 8 -1.25369 + 7 ALA 6 ALA 9 -0.48799 + 8 ALA 7 ALA 9 -1.30310 + 9 ALA 14 ALA 16 -0.96291 + 10 ALA 14 ALA 18 -0.32240 + 11 ALA 18 ALA 20 -0.58134 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.01859 + 2 ALA 4 ALA 6 -0.98896 + 3 ALA 4 ALA 7 -0.43741 + 4 ALA 5 ALA 7 -1.74130 + 5 ALA 5 ALA 8 -0.59467 + 6 ALA 6 ALA 8 -1.25369 + 7 ALA 6 ALA 9 -0.48799 + 8 ALA 7 ALA 9 -1.30310 + 9 ALA 14 ALA 16 -0.96291 + 10 ALA 14 ALA 18 -0.32240 + 11 ALA 18 ALA 20 -0.58134 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.0544625133898 + VDW energy between peptide-group centers: -19.3092469115973 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.08196 + 2 ALA 3 ALA 5 -1.08150 + 3 ALA 3 ALA 6 -0.50762 + 4 ALA 4 ALA 6 -1.59581 + 5 ALA 4 ALA 7 -0.41433 + 6 ALA 5 ALA 7 -0.85646 + 7 ALA 5 ALA 8 -0.36443 + 8 ALA 6 ALA 8 -1.57580 + 9 ALA 6 ALA 9 -0.57510 + 10 ALA 7 ALA 9 -1.22636 + 11 ALA 7 ALA 10 -0.41514 + 12 ALA 8 ALA 10 -1.31198 + 13 ALA 13 ALA 15 -0.61996 + 14 ALA 14 ALA 16 -0.89582 + 15 ALA 15 ALA 17 -0.79948 + 16 ALA 15 ALA 18 -0.36588 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.08196 + 2 ALA 3 ALA 5 -1.08150 + 3 ALA 3 ALA 6 -0.50762 + 4 ALA 4 ALA 6 -1.59581 + 5 ALA 4 ALA 7 -0.41433 + 6 ALA 5 ALA 7 -0.85646 + 7 ALA 5 ALA 8 -0.36443 + 8 ALA 6 ALA 8 -1.57580 + 9 ALA 6 ALA 9 -0.57510 + 10 ALA 7 ALA 9 -1.22636 + 11 ALA 7 ALA 10 -0.41514 + 12 ALA 8 ALA 10 -1.31198 + 13 ALA 13 ALA 15 -0.61996 + 14 ALA 14 ALA 16 -0.89582 + 15 ALA 15 ALA 17 -0.79948 + 16 ALA 15 ALA 18 -0.36588 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 11 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.2811796158723 + VDW energy between peptide-group centers: -18.9500784068967 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74216 + 2 ALA 2 ALA 5 -0.40814 + 3 ALA 3 ALA 5 -1.47242 + 4 ALA 3 ALA 6 -0.81258 + 5 ALA 4 ALA 6 -1.07699 + 6 ALA 4 ALA 7 -0.93763 + 7 ALA 5 ALA 7 -1.68563 + 8 ALA 5 ALA 8 -0.48709 + 9 ALA 6 ALA 8 -0.84458 + 10 ALA 6 ALA 9 -0.49094 + 11 ALA 7 ALA 9 -1.72828 + 12 ALA 7 ALA 10 -0.56856 + 13 ALA 8 ALA 10 -0.89387 + 14 ALA 14 ALA 16 -1.04992 + 15 ALA 15 ALA 17 -0.77661 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74216 + 2 ALA 2 ALA 5 -0.40814 + 3 ALA 3 ALA 5 -1.47242 + 4 ALA 3 ALA 6 -0.81258 + 5 ALA 4 ALA 6 -1.07699 + 6 ALA 4 ALA 7 -0.93763 + 7 ALA 5 ALA 7 -1.68563 + 8 ALA 5 ALA 8 -0.48709 + 9 ALA 6 ALA 8 -0.84458 + 10 ALA 6 ALA 9 -0.49094 + 11 ALA 7 ALA 9 -1.72828 + 12 ALA 7 ALA 10 -0.56856 + 13 ALA 8 ALA 10 -0.89387 + 14 ALA 14 ALA 16 -1.04992 + 15 ALA 15 ALA 17 -0.77661 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 11 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8645841096617 + VDW energy between peptide-group centers: -20.1623757706504 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72638 + 2 ALA 2 ALA 5 -0.30362 + 3 ALA 3 ALA 5 -1.28555 + 4 ALA 3 ALA 6 -0.67201 + 5 ALA 4 ALA 6 -1.04344 + 6 ALA 4 ALA 7 -0.55573 + 7 ALA 5 ALA 7 -1.28610 + 8 ALA 5 ALA 8 -0.52099 + 9 ALA 6 ALA 8 -1.10409 + 10 ALA 6 ALA 9 -0.64936 + 11 ALA 7 ALA 9 -1.39398 + 12 ALA 7 ALA 10 -0.66865 + 13 ALA 8 ALA 10 -0.98652 + 14 ALA 14 ALA 16 -1.14982 + 15 ALA 15 ALA 17 -0.60929 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72638 + 2 ALA 2 ALA 5 -0.30362 + 3 ALA 3 ALA 5 -1.28555 + 4 ALA 3 ALA 6 -0.67201 + 5 ALA 4 ALA 6 -1.04344 + 6 ALA 4 ALA 7 -0.55573 + 7 ALA 5 ALA 7 -1.28610 + 8 ALA 5 ALA 8 -0.52099 + 9 ALA 6 ALA 8 -1.10409 + 10 ALA 6 ALA 9 -0.64936 + 11 ALA 7 ALA 9 -1.39398 + 12 ALA 7 ALA 10 -0.66865 + 13 ALA 8 ALA 10 -0.98652 + 14 ALA 14 ALA 16 -1.14982 + 15 ALA 15 ALA 17 -0.60929 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 6 ALA 10 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9576022209987 + VDW energy between peptide-group centers: -17.5199407917899 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.70684 + 2 ALA 3 ALA 6 -0.46632 + 3 ALA 4 ALA 6 -0.91982 + 4 ALA 4 ALA 7 -0.33860 + 5 ALA 5 ALA 7 -1.21699 + 6 ALA 5 ALA 8 -0.37554 + 7 ALA 6 ALA 8 -0.89632 + 8 ALA 6 ALA 9 -0.49412 + 9 ALA 7 ALA 9 -1.43312 + 10 ALA 7 ALA 10 -0.56315 + 11 ALA 8 ALA 10 -1.07127 + 12 ALA 14 ALA 16 -1.33232 + 13 ALA 15 ALA 17 -0.60639 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.70684 + 2 ALA 3 ALA 6 -0.46632 + 3 ALA 4 ALA 6 -0.91982 + 4 ALA 4 ALA 7 -0.33860 + 5 ALA 5 ALA 7 -1.21699 + 6 ALA 5 ALA 8 -0.37554 + 7 ALA 6 ALA 8 -0.89632 + 8 ALA 6 ALA 9 -0.49412 + 9 ALA 7 ALA 9 -1.43312 + 10 ALA 7 ALA 10 -0.56315 + 11 ALA 8 ALA 10 -1.07127 + 12 ALA 14 ALA 16 -1.33232 + 13 ALA 15 ALA 17 -0.60639 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9293918108512 + VDW energy between peptide-group centers: -18.2315674156165 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70228 + 2 ALA 3 ALA 5 -1.19697 + 3 ALA 3 ALA 6 -0.34391 + 4 ALA 4 ALA 6 -1.03718 + 5 ALA 4 ALA 7 -0.38926 + 6 ALA 5 ALA 7 -1.18648 + 7 ALA 5 ALA 8 -0.41414 + 8 ALA 6 ALA 8 -1.15764 + 9 ALA 6 ALA 9 -0.45274 + 10 ALA 7 ALA 9 -1.30093 + 11 ALA 13 ALA 15 -0.78064 + 12 ALA 14 ALA 16 -1.20430 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70228 + 2 ALA 3 ALA 5 -1.19697 + 3 ALA 3 ALA 6 -0.34391 + 4 ALA 4 ALA 6 -1.03718 + 5 ALA 4 ALA 7 -0.38926 + 6 ALA 5 ALA 7 -1.18648 + 7 ALA 5 ALA 8 -0.41414 + 8 ALA 6 ALA 8 -1.15764 + 9 ALA 6 ALA 9 -0.45274 + 10 ALA 7 ALA 9 -1.30093 + 11 ALA 13 ALA 15 -0.78064 + 12 ALA 14 ALA 16 -1.20430 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 13 ALA 15 + 17 ALA 13 ALA 16 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3115352444885 + VDW energy between peptide-group centers: -19.2858524771941 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51108 + 2 ALA 3 ALA 5 -0.84453 + 3 ALA 3 ALA 6 -0.38057 + 4 ALA 4 ALA 6 -1.31329 + 5 ALA 4 ALA 7 -0.58558 + 6 ALA 5 ALA 7 -1.21962 + 7 ALA 5 ALA 8 -0.44982 + 8 ALA 6 ALA 8 -1.03224 + 9 ALA 7 ALA 9 -0.69048 + 10 ALA 13 ALA 15 -0.67548 + 11 ALA 14 ALA 16 -0.89348 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51108 + 2 ALA 3 ALA 5 -0.84453 + 3 ALA 3 ALA 6 -0.38057 + 4 ALA 4 ALA 6 -1.31329 + 5 ALA 4 ALA 7 -0.58558 + 6 ALA 5 ALA 7 -1.21962 + 7 ALA 5 ALA 8 -0.44982 + 8 ALA 6 ALA 8 -1.03224 + 9 ALA 7 ALA 9 -0.69048 + 10 ALA 13 ALA 15 -0.67548 + 11 ALA 14 ALA 16 -0.89348 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8996005023450 + VDW energy between peptide-group centers: -20.0905539252452 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.42845 + 2 ALA 3 ALA 6 -0.49477 + 3 ALA 4 ALA 6 -1.01835 + 4 ALA 4 ALA 7 -0.51784 + 5 ALA 5 ALA 7 -1.27836 + 6 ALA 5 ALA 8 -0.58228 + 7 ALA 6 ALA 8 -1.06227 + 8 ALA 7 ALA 9 -0.77519 + 9 ALA 13 ALA 15 -0.60109 + 10 ALA 14 ALA 16 -1.12008 + 11 ALA 15 ALA 17 -0.77283 + 12 ALA 15 ALA 18 -0.47786 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.42845 + 2 ALA 3 ALA 6 -0.49477 + 3 ALA 4 ALA 6 -1.01835 + 4 ALA 4 ALA 7 -0.51784 + 5 ALA 5 ALA 7 -1.27836 + 6 ALA 5 ALA 8 -0.58228 + 7 ALA 6 ALA 8 -1.06227 + 8 ALA 7 ALA 9 -0.77519 + 9 ALA 13 ALA 15 -0.60109 + 10 ALA 14 ALA 16 -1.12008 + 11 ALA 15 ALA 17 -0.77283 + 12 ALA 15 ALA 18 -0.47786 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5888382331120 + VDW energy between peptide-group centers: -20.2684896712323 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54208 + 2 ALA 3 ALA 5 -1.06579 + 3 ALA 3 ALA 6 -0.41881 + 4 ALA 4 ALA 6 -1.06883 + 5 ALA 4 ALA 7 -0.47610 + 6 ALA 5 ALA 7 -1.03740 + 7 ALA 5 ALA 8 -0.41320 + 8 ALA 6 ALA 8 -1.08829 + 9 ALA 7 ALA 9 -0.69322 + 10 ALA 14 ALA 16 -1.14875 + 11 ALA 15 ALA 17 -0.56461 + 12 ALA 15 ALA 18 -0.45235 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54208 + 2 ALA 3 ALA 5 -1.06579 + 3 ALA 3 ALA 6 -0.41881 + 4 ALA 4 ALA 6 -1.06883 + 5 ALA 4 ALA 7 -0.47610 + 6 ALA 5 ALA 7 -1.03740 + 7 ALA 5 ALA 8 -0.41320 + 8 ALA 6 ALA 8 -1.08829 + 9 ALA 7 ALA 9 -0.69322 + 10 ALA 14 ALA 16 -1.14875 + 11 ALA 15 ALA 17 -0.56461 + 12 ALA 15 ALA 18 -0.45235 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1215777127147 + VDW energy between peptide-group centers: -19.1073065642845 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65585 + 2 ALA 3 ALA 5 -1.15464 + 3 ALA 3 ALA 6 -0.48136 + 4 ALA 4 ALA 6 -1.07868 + 5 ALA 4 ALA 7 -0.46598 + 6 ALA 5 ALA 7 -1.24916 + 7 ALA 5 ALA 8 -0.56283 + 8 ALA 6 ALA 8 -1.21322 + 9 ALA 6 ALA 9 -0.42430 + 10 ALA 7 ALA 9 -1.17914 + 11 ALA 14 ALA 16 -1.15551 + 12 ALA 16 ALA 18 -1.09957 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65585 + 2 ALA 3 ALA 5 -1.15464 + 3 ALA 3 ALA 6 -0.48136 + 4 ALA 4 ALA 6 -1.07868 + 5 ALA 4 ALA 7 -0.46598 + 6 ALA 5 ALA 7 -1.24916 + 7 ALA 5 ALA 8 -0.56283 + 8 ALA 6 ALA 8 -1.21322 + 9 ALA 6 ALA 9 -0.42430 + 10 ALA 7 ALA 9 -1.17914 + 11 ALA 14 ALA 16 -1.15551 + 12 ALA 16 ALA 18 -1.09957 +Helix 1 2 9 + UNRES seq: + helix 3 10 +Velocities reset to random values, time 1116.16 +Momenta zeroed out, time 1116.16 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4916323337843 + VDW energy between peptide-group centers: -18.1560393710867 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67754 + 2 ALA 3 ALA 5 -1.13392 + 3 ALA 3 ALA 6 -0.75374 + 4 ALA 4 ALA 6 -1.51321 + 5 ALA 4 ALA 7 -0.56342 + 6 ALA 5 ALA 7 -1.03511 + 7 ALA 5 ALA 8 -0.63532 + 8 ALA 6 ALA 8 -1.48768 + 9 ALA 6 ALA 9 -0.67653 + 10 ALA 7 ALA 9 -1.28001 + 11 ALA 14 ALA 16 -1.37346 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67754 + 2 ALA 3 ALA 5 -1.13392 + 3 ALA 3 ALA 6 -0.75374 + 4 ALA 4 ALA 6 -1.51321 + 5 ALA 4 ALA 7 -0.56342 + 6 ALA 5 ALA 7 -1.03511 + 7 ALA 5 ALA 8 -0.63532 + 8 ALA 6 ALA 8 -1.48768 + 9 ALA 6 ALA 9 -0.67653 + 10 ALA 7 ALA 9 -1.28001 + 11 ALA 14 ALA 16 -1.37346 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 13 ALA 16 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1315979219796 + VDW energy between peptide-group centers: -18.4864669468793 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52802 + 2 ALA 3 ALA 5 -1.23215 + 3 ALA 3 ALA 6 -0.52151 + 4 ALA 4 ALA 6 -1.17999 + 5 ALA 5 ALA 7 -0.86422 + 6 ALA 6 ALA 8 -1.19771 + 7 ALA 6 ALA 9 -0.35767 + 8 ALA 7 ALA 9 -1.12334 + 9 ALA 13 ALA 15 -0.67342 + 10 ALA 13 ALA 16 -0.30649 + 11 ALA 14 ALA 16 -1.12276 + 12 ALA 15 ALA 17 -0.51844 + 13 ALA 15 ALA 18 -0.34420 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52802 + 2 ALA 3 ALA 5 -1.23215 + 3 ALA 3 ALA 6 -0.52151 + 4 ALA 4 ALA 6 -1.17999 + 5 ALA 5 ALA 7 -0.86422 + 6 ALA 6 ALA 8 -1.19771 + 7 ALA 6 ALA 9 -0.35767 + 8 ALA 7 ALA 9 -1.12334 + 9 ALA 13 ALA 15 -0.67342 + 10 ALA 13 ALA 16 -0.30649 + 11 ALA 14 ALA 16 -1.12276 + 12 ALA 15 ALA 17 -0.51844 + 13 ALA 15 ALA 18 -0.34420 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 13 ALA 16 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9246239368520 + VDW energy between peptide-group centers: -16.7731151794360 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.45577 + 2 ALA 3 ALA 6 -0.37097 + 3 ALA 4 ALA 6 -0.71577 + 4 ALA 5 ALA 7 -1.23152 + 5 ALA 6 ALA 8 -0.81365 + 6 ALA 6 ALA 9 -0.30231 + 7 ALA 7 ALA 9 -1.40389 + 8 ALA 13 ALA 15 -0.83058 + 9 ALA 14 ALA 16 -1.50276 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.45577 + 2 ALA 3 ALA 6 -0.37097 + 3 ALA 4 ALA 6 -0.71577 + 4 ALA 5 ALA 7 -1.23152 + 5 ALA 6 ALA 8 -0.81365 + 6 ALA 6 ALA 9 -0.30231 + 7 ALA 7 ALA 9 -1.40389 + 8 ALA 13 ALA 15 -0.83058 + 9 ALA 14 ALA 16 -1.50276 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 13 ALA 15 + 15 ALA 13 ALA 16 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5732098852459 + VDW energy between peptide-group centers: -17.4568871634315 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.23965 + 2 ALA 3 ALA 6 -0.85543 + 3 ALA 4 ALA 6 -1.55430 + 4 ALA 4 ALA 7 -0.49218 + 5 ALA 5 ALA 7 -1.02179 + 6 ALA 5 ALA 8 -0.52077 + 7 ALA 6 ALA 8 -1.61444 + 8 ALA 7 ALA 9 -0.59470 + 9 ALA 13 ALA 15 -0.67509 + 10 ALA 14 ALA 16 -0.84981 + 11 ALA 15 ALA 18 -0.32712 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.23965 + 2 ALA 3 ALA 6 -0.85543 + 3 ALA 4 ALA 6 -1.55430 + 4 ALA 4 ALA 7 -0.49218 + 5 ALA 5 ALA 7 -1.02179 + 6 ALA 5 ALA 8 -0.52077 + 7 ALA 6 ALA 8 -1.61444 + 8 ALA 7 ALA 9 -0.59470 + 9 ALA 13 ALA 15 -0.67509 + 10 ALA 14 ALA 16 -0.84981 + 11 ALA 15 ALA 18 -0.32712 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1504947233864 + VDW energy between peptide-group centers: -17.9235894566024 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.22977 + 2 ALA 3 ALA 6 -0.40956 + 3 ALA 4 ALA 6 -0.84210 + 4 ALA 4 ALA 7 -0.47696 + 5 ALA 5 ALA 7 -1.33973 + 6 ALA 5 ALA 8 -1.02314 + 7 ALA 6 ALA 8 -1.42582 + 8 ALA 6 ALA 9 -0.87257 + 9 ALA 7 ALA 9 -1.44884 + 10 ALA 14 ALA 16 -0.88813 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.22977 + 2 ALA 3 ALA 6 -0.40956 + 3 ALA 4 ALA 6 -0.84210 + 4 ALA 4 ALA 7 -0.47696 + 5 ALA 5 ALA 7 -1.33973 + 6 ALA 5 ALA 8 -1.02314 + 7 ALA 6 ALA 8 -1.42582 + 8 ALA 6 ALA 9 -0.87257 + 9 ALA 7 ALA 9 -1.44884 + 10 ALA 14 ALA 16 -0.88813 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5889978030260 + VDW energy between peptide-group centers: -16.1411919724561 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.05815 + 2 ALA 2 ALA 5 -0.59658 + 3 ALA 3 ALA 5 -1.65344 + 4 ALA 3 ALA 6 -0.74934 + 5 ALA 4 ALA 6 -1.35021 + 6 ALA 4 ALA 7 -0.59936 + 7 ALA 5 ALA 7 -1.38040 + 8 ALA 5 ALA 8 -0.71907 + 9 ALA 6 ALA 8 -1.42572 + 10 ALA 6 ALA 9 -0.36999 + 11 ALA 7 ALA 9 -0.81563 + 12 ALA 14 ALA 16 -0.67886 + 13 ALA 15 ALA 17 -0.54948 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.05815 + 2 ALA 2 ALA 5 -0.59658 + 3 ALA 3 ALA 5 -1.65344 + 4 ALA 3 ALA 6 -0.74934 + 5 ALA 4 ALA 6 -1.35021 + 6 ALA 4 ALA 7 -0.59936 + 7 ALA 5 ALA 7 -1.38040 + 8 ALA 5 ALA 8 -0.71907 + 9 ALA 6 ALA 8 -1.42572 + 10 ALA 6 ALA 9 -0.36999 + 11 ALA 7 ALA 9 -0.81563 + 12 ALA 14 ALA 16 -0.67886 + 13 ALA 15 ALA 17 -0.54948 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2857451046543 + VDW energy between peptide-group centers: -16.7082379048604 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.23147 + 2 ALA 2 ALA 5 -0.50572 + 3 ALA 3 ALA 5 -1.47332 + 4 ALA 3 ALA 6 -0.63120 + 5 ALA 4 ALA 6 -1.25906 + 6 ALA 4 ALA 7 -0.39526 + 7 ALA 5 ALA 7 -0.95524 + 8 ALA 5 ALA 8 -0.36332 + 9 ALA 6 ALA 8 -1.12622 + 10 ALA 7 ALA 9 -0.68718 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.23147 + 2 ALA 2 ALA 5 -0.50572 + 3 ALA 3 ALA 5 -1.47332 + 4 ALA 3 ALA 6 -0.63120 + 5 ALA 4 ALA 6 -1.25906 + 6 ALA 4 ALA 7 -0.39526 + 7 ALA 5 ALA 7 -0.95524 + 8 ALA 5 ALA 8 -0.36332 + 9 ALA 6 ALA 8 -1.12622 + 10 ALA 7 ALA 9 -0.68718 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.7879843437528 + VDW energy between peptide-group centers: -13.5596287595997 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.75354 + 2 ALA 3 ALA 6 -0.66295 + 3 ALA 4 ALA 6 -1.29364 + 4 ALA 4 ALA 7 -0.77489 + 5 ALA 5 ALA 7 -1.65129 + 6 ALA 5 ALA 8 -0.78475 + 7 ALA 6 ALA 8 -1.20989 + 8 ALA 6 ALA 9 -0.40412 + 9 ALA 7 ALA 9 -1.12619 + 10 ALA 14 ALA 16 -0.58466 + 11 ALA 15 ALA 17 -0.65014 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.75354 + 2 ALA 3 ALA 6 -0.66295 + 3 ALA 4 ALA 6 -1.29364 + 4 ALA 4 ALA 7 -0.77489 + 5 ALA 5 ALA 7 -1.65129 + 6 ALA 5 ALA 8 -0.78475 + 7 ALA 6 ALA 8 -1.20989 + 8 ALA 6 ALA 9 -0.40412 + 9 ALA 7 ALA 9 -1.12619 + 10 ALA 14 ALA 16 -0.58466 + 11 ALA 15 ALA 17 -0.65014 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3947375364295 + VDW energy between peptide-group centers: -15.9771212689564 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.22481 + 2 ALA 3 ALA 6 -0.78438 + 3 ALA 4 ALA 6 -1.58653 + 4 ALA 4 ALA 7 -0.59396 + 5 ALA 5 ALA 7 -0.98331 + 6 ALA 5 ALA 8 -0.56566 + 7 ALA 6 ALA 8 -1.47740 + 8 ALA 6 ALA 9 -0.40175 + 9 ALA 7 ALA 9 -0.78438 + 10 ALA 13 ALA 15 -0.51015 + 11 ALA 14 ALA 16 -0.70854 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.22481 + 2 ALA 3 ALA 6 -0.78438 + 3 ALA 4 ALA 6 -1.58653 + 4 ALA 4 ALA 7 -0.59396 + 5 ALA 5 ALA 7 -0.98331 + 6 ALA 5 ALA 8 -0.56566 + 7 ALA 6 ALA 8 -1.47740 + 8 ALA 6 ALA 9 -0.40175 + 9 ALA 7 ALA 9 -0.78438 + 10 ALA 13 ALA 15 -0.51015 + 11 ALA 14 ALA 16 -0.70854 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 13 ALA 16 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6001795762139 + VDW energy between peptide-group centers: -14.2336620812077 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.46793 + 2 ALA 3 ALA 6 -0.36190 + 3 ALA 4 ALA 6 -0.79451 + 4 ALA 4 ALA 7 -0.38669 + 5 ALA 5 ALA 7 -1.67424 + 6 ALA 5 ALA 8 -0.42587 + 7 ALA 6 ALA 8 -0.77473 + 8 ALA 6 ALA 9 -0.37657 + 9 ALA 7 ALA 9 -1.41824 + 10 ALA 13 ALA 15 -0.58633 + 11 ALA 14 ALA 16 -0.69992 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.46793 + 2 ALA 3 ALA 6 -0.36190 + 3 ALA 4 ALA 6 -0.79451 + 4 ALA 4 ALA 7 -0.38669 + 5 ALA 5 ALA 7 -1.67424 + 6 ALA 5 ALA 8 -0.42587 + 7 ALA 6 ALA 8 -0.77473 + 8 ALA 6 ALA 9 -0.37657 + 9 ALA 7 ALA 9 -1.41824 + 10 ALA 13 ALA 15 -0.58633 + 11 ALA 14 ALA 16 -0.69992 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 1215.15 +Momenta zeroed out, time 1215.15 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.86531324653625 + VDW energy between peptide-group centers: -15.1922280976807 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.81954 + 2 ALA 4 ALA 6 -0.89128 + 3 ALA 4 ALA 7 -0.30138 + 4 ALA 5 ALA 7 -1.34667 + 5 ALA 6 ALA 8 -0.75068 + 6 ALA 6 ALA 9 -0.30116 + 7 ALA 7 ALA 9 -1.33610 + 8 ALA 13 ALA 15 -0.97908 + 9 ALA 14 ALA 16 -0.73655 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.81954 + 2 ALA 4 ALA 6 -0.89128 + 3 ALA 4 ALA 7 -0.30138 + 4 ALA 5 ALA 7 -1.34667 + 5 ALA 6 ALA 8 -0.75068 + 6 ALA 6 ALA 9 -0.30116 + 7 ALA 7 ALA 9 -1.33610 + 8 ALA 13 ALA 15 -0.97908 + 9 ALA 14 ALA 16 -0.73655 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0046285777887 + VDW energy between peptide-group centers: -14.2247526673792 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75667 + 2 ALA 3 ALA 5 -0.56542 + 3 ALA 4 ALA 6 -1.25168 + 4 ALA 4 ALA 7 -0.41415 + 5 ALA 5 ALA 7 -1.32896 + 6 ALA 5 ALA 8 -0.39708 + 7 ALA 6 ALA 8 -1.15879 + 8 ALA 6 ALA 9 -0.68928 + 9 ALA 7 ALA 9 -1.50416 + 10 ALA 13 ALA 15 -0.88382 + 11 ALA 13 ALA 16 -0.39065 + 12 ALA 14 ALA 16 -1.32189 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75667 + 2 ALA 3 ALA 5 -0.56542 + 3 ALA 4 ALA 6 -1.25168 + 4 ALA 4 ALA 7 -0.41415 + 5 ALA 5 ALA 7 -1.32896 + 6 ALA 5 ALA 8 -0.39708 + 7 ALA 6 ALA 8 -1.15879 + 8 ALA 6 ALA 9 -0.68928 + 9 ALA 7 ALA 9 -1.50416 + 10 ALA 13 ALA 15 -0.88382 + 11 ALA 13 ALA 16 -0.39065 + 12 ALA 14 ALA 16 -1.32189 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.45759645709568 + VDW energy between peptide-group centers: -16.5824594342249 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.24411 + 2 ALA 4 ALA 7 -0.46836 + 3 ALA 5 ALA 7 -0.91012 + 4 ALA 5 ALA 8 -0.54118 + 5 ALA 6 ALA 8 -1.28175 + 6 ALA 6 ALA 9 -0.35063 + 7 ALA 7 ALA 9 -0.72596 + 8 ALA 13 ALA 15 -0.57979 + 9 ALA 14 ALA 16 -1.11952 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.24411 + 2 ALA 4 ALA 7 -0.46836 + 3 ALA 5 ALA 7 -0.91012 + 4 ALA 5 ALA 8 -0.54118 + 5 ALA 6 ALA 8 -1.28175 + 6 ALA 6 ALA 9 -0.35063 + 7 ALA 7 ALA 9 -0.72596 + 8 ALA 13 ALA 15 -0.57979 + 9 ALA 14 ALA 16 -1.11952 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 13 ALA 16 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3651341059153 + VDW energy between peptide-group centers: -16.3497242625373 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.87729 + 2 ALA 3 ALA 6 -0.32599 + 3 ALA 4 ALA 6 -1.22353 + 4 ALA 4 ALA 7 -0.71993 + 5 ALA 5 ALA 7 -1.32609 + 6 ALA 5 ALA 8 -0.77878 + 7 ALA 6 ALA 8 -1.31242 + 8 ALA 14 ALA 16 -1.00533 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.87729 + 2 ALA 3 ALA 6 -0.32599 + 3 ALA 4 ALA 6 -1.22353 + 4 ALA 4 ALA 7 -0.71993 + 5 ALA 5 ALA 7 -1.32609 + 6 ALA 5 ALA 8 -0.77878 + 7 ALA 6 ALA 8 -1.31242 + 8 ALA 14 ALA 16 -1.00533 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.76996111725116 + VDW energy between peptide-group centers: -13.9245378075965 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.81017 + 2 ALA 3 ALA 6 -0.76624 + 3 ALA 4 ALA 6 -1.14654 + 4 ALA 4 ALA 7 -0.53837 + 5 ALA 5 ALA 7 -1.25961 + 6 ALA 14 ALA 16 -1.11205 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.81017 + 2 ALA 3 ALA 6 -0.76624 + 3 ALA 4 ALA 6 -1.14654 + 4 ALA 4 ALA 7 -0.53837 + 5 ALA 5 ALA 7 -1.25961 + 6 ALA 14 ALA 16 -1.11205 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 6 ALA 8 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.92134281764076 + VDW energy between peptide-group centers: -12.8115728734570 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63991 + 2 ALA 3 ALA 5 -1.27239 + 3 ALA 3 ALA 6 -0.87694 + 4 ALA 4 ALA 6 -1.73743 + 5 ALA 4 ALA 7 -0.47619 + 6 ALA 5 ALA 7 -0.84709 + 7 ALA 13 ALA 15 -0.63261 + 8 ALA 14 ALA 16 -1.34938 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63991 + 2 ALA 3 ALA 5 -1.27239 + 3 ALA 3 ALA 6 -0.87694 + 4 ALA 4 ALA 6 -1.73743 + 5 ALA 4 ALA 7 -0.47619 + 6 ALA 5 ALA 7 -0.84709 + 7 ALA 13 ALA 15 -0.63261 + 8 ALA 14 ALA 16 -1.34938 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 6 ALA 8 + 9 ALA 7 ALA 9 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 9 ALA 11 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 13 ALA 16 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -7.84431666135146 + VDW energy between peptide-group centers: -14.7912261183359 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24820 + 2 ALA 3 ALA 6 -0.51182 + 3 ALA 4 ALA 6 -1.03782 + 4 ALA 5 ALA 7 -0.86418 + 5 ALA 14 ALA 16 -1.02350 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24820 + 2 ALA 3 ALA 6 -0.51182 + 3 ALA 4 ALA 6 -1.03782 + 4 ALA 5 ALA 7 -0.86418 + 5 ALA 14 ALA 16 -1.02350 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 6 ALA 8 + 9 ALA 7 ALA 9 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 10 D 12 + 13 ALA 11 ALA 13 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -7.43271193528562 + VDW energy between peptide-group centers: -14.3787401612947 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.44432 + 2 ALA 3 ALA 6 -0.42507 + 3 ALA 4 ALA 6 -0.85935 + 4 ALA 5 ALA 7 -0.76293 + 5 ALA 14 ALA 16 -0.91132 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.44432 + 2 ALA 3 ALA 6 -0.42507 + 3 ALA 4 ALA 6 -0.85935 + 4 ALA 5 ALA 7 -0.76293 + 5 ALA 14 ALA 16 -0.91132 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 6 ALA 8 + 9 ALA 7 ALA 9 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 10 D 12 + 13 ALA 11 ALA 13 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.66653984367349 + VDW energy between peptide-group centers: -13.5131639900164 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62191 + 2 ALA 3 ALA 5 -1.39919 + 3 ALA 3 ALA 6 -0.54929 + 4 ALA 4 ALA 6 -1.40070 + 5 ALA 5 ALA 7 -0.76756 + 6 ALA 14 ALA 16 -1.11723 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62191 + 2 ALA 3 ALA 5 -1.39919 + 3 ALA 3 ALA 6 -0.54929 + 4 ALA 4 ALA 6 -1.40070 + 5 ALA 5 ALA 7 -0.76756 + 6 ALA 14 ALA 16 -1.11723 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 13 ALA 15 + 14 ALA 13 ALA 16 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.43095232472145 + VDW energy between peptide-group centers: -15.4762234016349 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.13528 + 2 ALA 3 ALA 6 -0.54466 + 3 ALA 4 ALA 6 -1.40208 + 4 ALA 4 ALA 7 -0.46940 + 5 ALA 5 ALA 7 -1.15242 + 6 ALA 6 ALA 8 -0.94163 + 7 ALA 14 ALA 16 -1.05494 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.13528 + 2 ALA 3 ALA 6 -0.54466 + 3 ALA 4 ALA 6 -1.40208 + 4 ALA 4 ALA 7 -0.46940 + 5 ALA 5 ALA 7 -1.15242 + 6 ALA 6 ALA 8 -0.94163 + 7 ALA 14 ALA 16 -1.05494 + UNRES seq: +Velocities reset to random values, time 1304.38 +Momenta zeroed out, time 1304.38 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 13 ALA 16 + 16 ALA 13 ALA 17 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2085176660444 + VDW energy between peptide-group centers: -15.6285346456067 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.14907 + 2 ALA 3 ALA 6 -0.50535 + 3 ALA 4 ALA 6 -1.30120 + 4 ALA 4 ALA 7 -0.52126 + 5 ALA 5 ALA 7 -1.09487 + 6 ALA 5 ALA 8 -0.70623 + 7 ALA 6 ALA 8 -1.55547 + 8 ALA 13 ALA 15 -0.83759 + 9 ALA 13 ALA 16 -0.56785 + 10 ALA 14 ALA 16 -1.82566 + 11 ALA 14 ALA 17 -0.41321 + 12 ALA 15 ALA 17 -0.62853 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.14907 + 2 ALA 3 ALA 6 -0.50535 + 3 ALA 4 ALA 6 -1.30120 + 4 ALA 4 ALA 7 -0.52126 + 5 ALA 5 ALA 7 -1.09487 + 6 ALA 5 ALA 8 -0.70623 + 7 ALA 6 ALA 8 -1.55547 + 8 ALA 13 ALA 15 -0.83759 + 9 ALA 13 ALA 16 -0.56785 + 10 ALA 14 ALA 16 -1.82566 + 11 ALA 14 ALA 17 -0.41321 + 12 ALA 15 ALA 17 -0.62853 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.43276980689726 + VDW energy between peptide-group centers: -15.9095492643574 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.08079 + 2 ALA 3 ALA 6 -0.37177 + 3 ALA 4 ALA 6 -1.07826 + 4 ALA 4 ALA 7 -0.37155 + 5 ALA 5 ALA 7 -1.09809 + 6 ALA 5 ALA 8 -0.50735 + 7 ALA 6 ALA 8 -1.24656 + 8 ALA 13 ALA 15 -0.57006 + 9 ALA 14 ALA 16 -0.92524 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.08079 + 2 ALA 3 ALA 6 -0.37177 + 3 ALA 4 ALA 6 -1.07826 + 4 ALA 4 ALA 7 -0.37155 + 5 ALA 5 ALA 7 -1.09809 + 6 ALA 5 ALA 8 -0.50735 + 7 ALA 6 ALA 8 -1.24656 + 8 ALA 13 ALA 15 -0.57006 + 9 ALA 14 ALA 16 -0.92524 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2391513794391 + VDW energy between peptide-group centers: -15.6495482816827 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.34219 + 2 ALA 3 ALA 6 -0.33595 + 3 ALA 4 ALA 6 -1.01014 + 4 ALA 4 ALA 7 -0.31327 + 5 ALA 5 ALA 7 -1.36874 + 6 ALA 5 ALA 8 -0.31444 + 7 ALA 6 ALA 8 -1.03161 + 8 ALA 7 ALA 9 -0.69430 + 9 ALA 14 ALA 16 -0.90958 + 10 ALA 15 ALA 17 -0.57265 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.34219 + 2 ALA 3 ALA 6 -0.33595 + 3 ALA 4 ALA 6 -1.01014 + 4 ALA 4 ALA 7 -0.31327 + 5 ALA 5 ALA 7 -1.36874 + 6 ALA 5 ALA 8 -0.31444 + 7 ALA 6 ALA 8 -1.03161 + 8 ALA 7 ALA 9 -0.69430 + 9 ALA 14 ALA 16 -0.90958 + 10 ALA 15 ALA 17 -0.57265 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 10 D 12 + 14 ALA 13 ALA 15 + 15 ALA 13 ALA 16 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9730551883939 + VDW energy between peptide-group centers: -17.4563440334045 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.97427 + 2 ALA 3 ALA 6 -0.49448 + 3 ALA 4 ALA 6 -1.50098 + 4 ALA 4 ALA 7 -0.50976 + 5 ALA 5 ALA 7 -1.09222 + 6 ALA 6 ALA 8 -0.85072 + 7 ALA 6 ALA 9 -0.41563 + 8 ALA 7 ALA 9 -1.34724 + 9 ALA 14 ALA 16 -0.91899 + 10 ALA 14 ALA 17 -0.30532 + 11 ALA 15 ALA 17 -0.92831 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.97427 + 2 ALA 3 ALA 6 -0.49448 + 3 ALA 4 ALA 6 -1.50098 + 4 ALA 4 ALA 7 -0.50976 + 5 ALA 5 ALA 7 -1.09222 + 6 ALA 6 ALA 8 -0.85072 + 7 ALA 6 ALA 9 -0.41563 + 8 ALA 7 ALA 9 -1.34724 + 9 ALA 14 ALA 16 -0.91899 + 10 ALA 14 ALA 17 -0.30532 + 11 ALA 15 ALA 17 -0.92831 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5663695698565 + VDW energy between peptide-group centers: -17.2598556365835 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67782 + 2 ALA 3 ALA 5 -1.40836 + 3 ALA 3 ALA 6 -0.98340 + 4 ALA 4 ALA 6 -1.69276 + 5 ALA 4 ALA 7 -0.52729 + 6 ALA 5 ALA 7 -0.96788 + 7 ALA 5 ALA 8 -0.32279 + 8 ALA 6 ALA 8 -1.14984 + 9 ALA 6 ALA 9 -0.60955 + 10 ALA 7 ALA 9 -1.37262 + 11 ALA 14 ALA 16 -0.54249 + 12 ALA 15 ALA 17 -0.73000 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67782 + 2 ALA 3 ALA 5 -1.40836 + 3 ALA 3 ALA 6 -0.98340 + 4 ALA 4 ALA 6 -1.69276 + 5 ALA 4 ALA 7 -0.52729 + 6 ALA 5 ALA 7 -0.96788 + 7 ALA 5 ALA 8 -0.32279 + 8 ALA 6 ALA 8 -1.14984 + 9 ALA 6 ALA 9 -0.60955 + 10 ALA 7 ALA 9 -1.37262 + 11 ALA 14 ALA 16 -0.54249 + 12 ALA 15 ALA 17 -0.73000 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 16 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4499275229661 + VDW energy between peptide-group centers: -17.9396346175794 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.55675 + 2 ALA 3 ALA 6 -0.64506 + 3 ALA 4 ALA 6 -1.06458 + 4 ALA 4 ALA 7 -0.37655 + 5 ALA 5 ALA 7 -1.25037 + 6 ALA 5 ALA 8 -0.68570 + 7 ALA 6 ALA 8 -1.33467 + 8 ALA 6 ALA 9 -0.86508 + 9 ALA 7 ALA 9 -1.30441 + 10 ALA 8 ALA 10 -0.64231 + 11 ALA 13 ALA 15 -0.70040 + 12 ALA 14 ALA 16 -1.18352 + 13 ALA 14 ALA 17 -0.60518 + 14 ALA 14 ALA 18 -0.35077 + 15 ALA 15 ALA 17 -1.68678 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.55675 + 2 ALA 3 ALA 6 -0.64506 + 3 ALA 4 ALA 6 -1.06458 + 4 ALA 4 ALA 7 -0.37655 + 5 ALA 5 ALA 7 -1.25037 + 6 ALA 5 ALA 8 -0.68570 + 7 ALA 6 ALA 8 -1.33467 + 8 ALA 6 ALA 9 -0.86508 + 9 ALA 7 ALA 9 -1.30441 + 10 ALA 8 ALA 10 -0.64231 + 11 ALA 13 ALA 15 -0.70040 + 12 ALA 14 ALA 16 -1.18352 + 13 ALA 14 ALA 17 -0.60518 + 14 ALA 14 ALA 18 -0.35077 + 15 ALA 15 ALA 17 -1.68678 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 11 ALA 14 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 16 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 15 ALA 17 + 25 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0192353325587 + VDW energy between peptide-group centers: -19.3123640930081 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52601 + 2 ALA 3 ALA 5 -1.32210 + 3 ALA 3 ALA 6 -0.41096 + 4 ALA 4 ALA 6 -0.91044 + 5 ALA 4 ALA 7 -0.39330 + 6 ALA 5 ALA 7 -1.27202 + 7 ALA 5 ALA 8 -0.54522 + 8 ALA 6 ALA 8 -1.05215 + 9 ALA 6 ALA 9 -0.68852 + 10 ALA 7 ALA 9 -1.39947 + 11 ALA 14 ALA 16 -1.23426 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52601 + 2 ALA 3 ALA 5 -1.32210 + 3 ALA 3 ALA 6 -0.41096 + 4 ALA 4 ALA 6 -0.91044 + 5 ALA 4 ALA 7 -0.39330 + 6 ALA 5 ALA 7 -1.27202 + 7 ALA 5 ALA 8 -0.54522 + 8 ALA 6 ALA 8 -1.05215 + 9 ALA 6 ALA 9 -0.68852 + 10 ALA 7 ALA 9 -1.39947 + 11 ALA 14 ALA 16 -1.23426 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 11 ALA 14 + 18 ALA 11 ALA 15 + 19 D 12 ALA 14 + 20 D 12 ALA 15 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4877422307578 + VDW energy between peptide-group centers: -19.3628475756212 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.92199 + 2 ALA 3 ALA 5 -0.94526 + 3 ALA 3 ALA 6 -0.40059 + 4 ALA 4 ALA 6 -1.35712 + 5 ALA 4 ALA 7 -0.51404 + 6 ALA 5 ALA 7 -1.05456 + 7 ALA 6 ALA 8 -1.05173 + 8 ALA 6 ALA 9 -0.36560 + 9 ALA 7 ALA 9 -1.15194 + 10 ALA 8 ALA 10 -0.58052 + 11 ALA 13 ALA 15 -0.65730 + 12 ALA 13 ALA 16 -0.31995 + 13 ALA 14 ALA 16 -1.36083 + 14 ALA 14 ALA 17 -0.40861 + 15 ALA 15 ALA 17 -0.69133 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.92199 + 2 ALA 3 ALA 5 -0.94526 + 3 ALA 3 ALA 6 -0.40059 + 4 ALA 4 ALA 6 -1.35712 + 5 ALA 4 ALA 7 -0.51404 + 6 ALA 5 ALA 7 -1.05456 + 7 ALA 6 ALA 8 -1.05173 + 8 ALA 6 ALA 9 -0.36560 + 9 ALA 7 ALA 9 -1.15194 + 10 ALA 8 ALA 10 -0.58052 + 11 ALA 13 ALA 15 -0.65730 + 12 ALA 13 ALA 16 -0.31995 + 13 ALA 14 ALA 16 -1.36083 + 14 ALA 14 ALA 17 -0.40861 + 15 ALA 15 ALA 17 -0.69133 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 16 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 14 ALA 19 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2136714655480 + VDW energy between peptide-group centers: -20.1361593371306 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24948 + 2 ALA 3 ALA 6 -0.61401 + 3 ALA 4 ALA 6 -1.35462 + 4 ALA 4 ALA 7 -0.75492 + 5 ALA 5 ALA 7 -1.31308 + 6 ALA 5 ALA 8 -0.33834 + 7 ALA 6 ALA 8 -0.91352 + 8 ALA 6 ALA 9 -0.35195 + 9 ALA 7 ALA 9 -1.42983 + 10 ALA 8 ALA 10 -0.53883 + 11 ALA 13 ALA 15 -0.66050 + 12 ALA 14 ALA 16 -1.05409 + 13 ALA 14 ALA 17 -0.56715 + 14 ALA 14 ALA 18 -0.85243 + 15 ALA 15 ALA 17 -1.08599 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24948 + 2 ALA 3 ALA 6 -0.61401 + 3 ALA 4 ALA 6 -1.35462 + 4 ALA 4 ALA 7 -0.75492 + 5 ALA 5 ALA 7 -1.31308 + 6 ALA 5 ALA 8 -0.33834 + 7 ALA 6 ALA 8 -0.91352 + 8 ALA 6 ALA 9 -0.35195 + 9 ALA 7 ALA 9 -1.42983 + 10 ALA 8 ALA 10 -0.53883 + 11 ALA 13 ALA 15 -0.66050 + 12 ALA 14 ALA 16 -1.05409 + 13 ALA 14 ALA 18 -0.85243 + 14 ALA 15 ALA 17 -1.08599 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1985432209170 + VDW energy between peptide-group centers: -18.8472135226911 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.21576 + 2 ALA 3 ALA 6 -0.67827 + 3 ALA 4 ALA 6 -1.24159 + 4 ALA 4 ALA 7 -0.75339 + 5 ALA 5 ALA 7 -1.49624 + 6 ALA 5 ALA 8 -0.68017 + 7 ALA 6 ALA 8 -1.28107 + 8 ALA 6 ALA 9 -0.60512 + 9 ALA 7 ALA 9 -1.24696 + 10 ALA 7 ALA 10 -0.37325 + 11 ALA 8 ALA 10 -0.78698 + 12 ALA 14 ALA 16 -0.64022 + 13 ALA 15 ALA 17 -0.93515 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.21576 + 2 ALA 3 ALA 6 -0.67827 + 3 ALA 4 ALA 6 -1.24159 + 4 ALA 4 ALA 7 -0.75339 + 5 ALA 5 ALA 7 -1.49624 + 6 ALA 5 ALA 8 -0.68017 + 7 ALA 6 ALA 8 -1.28107 + 8 ALA 6 ALA 9 -0.60512 + 9 ALA 7 ALA 9 -1.24696 + 10 ALA 7 ALA 10 -0.37325 + 11 ALA 8 ALA 10 -0.78698 + 12 ALA 14 ALA 16 -0.64022 + 13 ALA 15 ALA 17 -0.93515 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 1395.74 +Momenta zeroed out, time 1395.74 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.5235246504851 + VDW energy between peptide-group centers: -13.2582842296682 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.49145 + 2 ALA 3 ALA 6 -0.90447 + 3 ALA 4 ALA 6 -1.99364 + 4 ALA 4 ALA 7 -0.90027 + 5 ALA 5 ALA 7 -1.38629 + 6 ALA 5 ALA 8 -0.80448 + 7 ALA 6 ALA 8 -1.67903 + 8 ALA 6 ALA 9 -0.96359 + 9 ALA 7 ALA 9 -1.44358 + 10 ALA 7 ALA 10 -0.64290 + 11 ALA 8 ALA 10 -1.07848 + 12 ALA 14 ALA 16 -0.56122 + 13 ALA 15 ALA 17 -1.15587 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.49145 + 2 ALA 3 ALA 6 -0.90447 + 3 ALA 4 ALA 6 -1.99364 + 4 ALA 4 ALA 7 -0.90027 + 5 ALA 5 ALA 7 -1.38629 + 6 ALA 5 ALA 8 -0.80448 + 7 ALA 6 ALA 8 -1.67903 + 8 ALA 6 ALA 9 -0.96359 + 9 ALA 7 ALA 9 -1.44358 + 10 ALA 7 ALA 10 -0.64290 + 11 ALA 8 ALA 10 -1.07848 + 12 ALA 14 ALA 16 -0.56122 + 13 ALA 15 ALA 17 -1.15587 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3311372249375 + VDW energy between peptide-group centers: -18.7264737339403 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62418 + 2 ALA 3 ALA 5 -0.97471 + 3 ALA 3 ALA 6 -0.59787 + 4 ALA 4 ALA 6 -1.59561 + 5 ALA 4 ALA 7 -0.48465 + 6 ALA 5 ALA 7 -0.82761 + 7 ALA 6 ALA 8 -0.81015 + 8 ALA 6 ALA 9 -0.34051 + 9 ALA 7 ALA 9 -1.02532 + 10 ALA 8 ALA 10 -0.73893 + 11 ALA 14 ALA 16 -1.15187 + 12 ALA 14 ALA 17 -0.34503 + 13 ALA 15 ALA 17 -0.86944 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62418 + 2 ALA 3 ALA 5 -0.97471 + 3 ALA 3 ALA 6 -0.59787 + 4 ALA 4 ALA 6 -1.59561 + 5 ALA 4 ALA 7 -0.48465 + 6 ALA 5 ALA 7 -0.82761 + 7 ALA 6 ALA 8 -0.81015 + 8 ALA 6 ALA 9 -0.34051 + 9 ALA 7 ALA 9 -1.02532 + 10 ALA 8 ALA 10 -0.73893 + 11 ALA 14 ALA 16 -1.15187 + 12 ALA 14 ALA 17 -0.34503 + 13 ALA 15 ALA 17 -0.86944 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 11 ALA 14 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3607878921836 + VDW energy between peptide-group centers: -17.6653646067580 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58515 + 2 ALA 3 ALA 5 -1.32889 + 3 ALA 3 ALA 6 -0.51935 + 4 ALA 4 ALA 6 -1.23566 + 5 ALA 4 ALA 7 -0.57546 + 6 ALA 5 ALA 7 -1.56468 + 7 ALA 6 ALA 8 -0.74139 + 8 ALA 7 ALA 9 -1.04640 + 9 ALA 14 ALA 16 -1.26492 + 10 ALA 15 ALA 17 -0.51558 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58515 + 2 ALA 3 ALA 5 -1.32889 + 3 ALA 3 ALA 6 -0.51935 + 4 ALA 4 ALA 6 -1.23566 + 5 ALA 4 ALA 7 -0.57546 + 6 ALA 5 ALA 7 -1.56468 + 7 ALA 6 ALA 8 -0.74139 + 8 ALA 7 ALA 9 -1.04640 + 9 ALA 14 ALA 16 -1.26492 + 10 ALA 15 ALA 17 -0.51558 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 11 ALA 13 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 13 ALA 16 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9726858659183 + VDW energy between peptide-group centers: -16.3092928041129 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50215 + 2 ALA 3 ALA 5 -1.11483 + 3 ALA 3 ALA 6 -0.64721 + 4 ALA 4 ALA 6 -1.76033 + 5 ALA 4 ALA 7 -0.41375 + 6 ALA 5 ALA 7 -0.84977 + 7 ALA 5 ALA 8 -0.32040 + 8 ALA 6 ALA 8 -1.45797 + 9 ALA 7 ALA 9 -0.58264 + 10 ALA 14 ALA 16 -1.47376 + 11 ALA 14 ALA 17 -0.42785 + 12 ALA 15 ALA 17 -0.97694 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50215 + 2 ALA 3 ALA 5 -1.11483 + 3 ALA 3 ALA 6 -0.64721 + 4 ALA 4 ALA 6 -1.76033 + 5 ALA 4 ALA 7 -0.41375 + 6 ALA 5 ALA 7 -0.84977 + 7 ALA 5 ALA 8 -0.32040 + 8 ALA 6 ALA 8 -1.45797 + 9 ALA 7 ALA 9 -0.58264 + 10 ALA 14 ALA 16 -1.47376 + 11 ALA 14 ALA 17 -0.42785 + 12 ALA 15 ALA 17 -0.97694 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 13 ALA 16 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9794231671114 + VDW energy between peptide-group centers: -17.3629801433633 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26711 + 2 ALA 3 ALA 6 -0.31727 + 3 ALA 4 ALA 6 -0.83139 + 4 ALA 4 ALA 7 -0.40776 + 5 ALA 5 ALA 7 -1.67403 + 6 ALA 5 ALA 8 -0.85737 + 7 ALA 6 ALA 8 -1.16097 + 8 ALA 7 ALA 9 -0.76225 + 9 ALA 13 ALA 15 -0.83322 + 10 ALA 14 ALA 16 -0.91927 + 11 ALA 15 ALA 17 -0.64981 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26711 + 2 ALA 3 ALA 6 -0.31727 + 3 ALA 4 ALA 6 -0.83139 + 4 ALA 4 ALA 7 -0.40776 + 5 ALA 5 ALA 7 -1.67403 + 6 ALA 5 ALA 8 -0.85737 + 7 ALA 6 ALA 8 -1.16097 + 8 ALA 7 ALA 9 -0.76225 + 9 ALA 13 ALA 15 -0.83322 + 10 ALA 14 ALA 16 -0.91927 + 11 ALA 15 ALA 17 -0.64981 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0749609318435 + VDW energy between peptide-group centers: -19.0328061386897 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.98376 + 2 ALA 3 ALA 6 -0.36369 + 3 ALA 4 ALA 6 -1.23624 + 4 ALA 4 ALA 7 -0.43655 + 5 ALA 5 ALA 7 -1.22265 + 6 ALA 5 ALA 8 -0.73533 + 7 ALA 6 ALA 8 -1.37019 + 8 ALA 6 ALA 9 -0.40425 + 9 ALA 7 ALA 9 -0.77554 + 10 ALA 13 ALA 15 -0.81951 + 11 ALA 14 ALA 16 -0.58473 + 12 ALA 15 ALA 17 -0.91631 + 13 ALA 15 ALA 18 -0.33513 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.98376 + 2 ALA 3 ALA 6 -0.36369 + 3 ALA 4 ALA 6 -1.23624 + 4 ALA 4 ALA 7 -0.43655 + 5 ALA 5 ALA 7 -1.22265 + 6 ALA 5 ALA 8 -0.73533 + 7 ALA 6 ALA 8 -1.37019 + 8 ALA 6 ALA 9 -0.40425 + 9 ALA 7 ALA 9 -0.77554 + 10 ALA 13 ALA 15 -0.81951 + 11 ALA 14 ALA 16 -0.58473 + 12 ALA 15 ALA 17 -0.91631 + 13 ALA 15 ALA 18 -0.33513 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4273776024227 + VDW energy between peptide-group centers: -16.9086947223695 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.01330 + 2 ALA 3 ALA 6 -0.56826 + 3 ALA 4 ALA 6 -1.45818 + 4 ALA 4 ALA 7 -0.76598 + 5 ALA 5 ALA 7 -1.36897 + 6 ALA 5 ALA 8 -0.45443 + 7 ALA 6 ALA 8 -1.28746 + 8 ALA 6 ALA 9 -0.34519 + 9 ALA 7 ALA 9 -1.05360 + 10 ALA 14 ALA 16 -1.10121 + 11 ALA 15 ALA 17 -0.62303 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.01330 + 2 ALA 3 ALA 6 -0.56826 + 3 ALA 4 ALA 6 -1.45818 + 4 ALA 4 ALA 7 -0.76598 + 5 ALA 5 ALA 7 -1.36897 + 6 ALA 5 ALA 8 -0.45443 + 7 ALA 6 ALA 8 -1.28746 + 8 ALA 6 ALA 9 -0.34519 + 9 ALA 7 ALA 9 -1.05360 + 10 ALA 14 ALA 16 -1.10121 + 11 ALA 15 ALA 17 -0.62303 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1970426091004 + VDW energy between peptide-group centers: -15.7284322433471 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.49461 + 2 ALA 3 ALA 6 -0.71119 + 3 ALA 4 ALA 6 -1.32410 + 4 ALA 4 ALA 7 -0.44312 + 5 ALA 5 ALA 7 -0.90973 + 6 ALA 6 ALA 8 -0.81661 + 7 ALA 7 ALA 9 -1.05785 + 8 ALA 14 ALA 16 -1.59781 + 9 ALA 14 ALA 17 -0.31036 + 10 ALA 15 ALA 17 -0.84059 + 11 ALA 15 ALA 18 -0.34756 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.49461 + 2 ALA 3 ALA 6 -0.71119 + 3 ALA 4 ALA 6 -1.32410 + 4 ALA 4 ALA 7 -0.44312 + 5 ALA 5 ALA 7 -0.90973 + 6 ALA 6 ALA 8 -0.81661 + 7 ALA 7 ALA 9 -1.05785 + 8 ALA 14 ALA 16 -1.59781 + 9 ALA 14 ALA 17 -0.31036 + 10 ALA 15 ALA 17 -0.84059 + 11 ALA 15 ALA 18 -0.34756 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 13 ALA 15 + 14 ALA 14 ALA 16 + 15 ALA 14 ALA 17 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0565649660801 + VDW energy between peptide-group centers: -17.2300736251049 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.02084 + 2 ALA 3 ALA 6 -0.33780 + 3 ALA 4 ALA 6 -0.97788 + 4 ALA 5 ALA 7 -0.84480 + 5 ALA 6 ALA 8 -1.26328 + 6 ALA 6 ALA 9 -0.43738 + 7 ALA 7 ALA 9 -1.22456 + 8 ALA 14 ALA 16 -0.88299 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.02084 + 2 ALA 3 ALA 6 -0.33780 + 3 ALA 4 ALA 6 -0.97788 + 4 ALA 5 ALA 7 -0.84480 + 5 ALA 6 ALA 8 -1.26328 + 6 ALA 6 ALA 9 -0.43738 + 7 ALA 7 ALA 9 -1.22456 + 8 ALA 14 ALA 16 -0.88299 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.0695634502263 + VDW energy between peptide-group centers: -16.5180264003193 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.51090 + 2 ALA 3 ALA 6 -0.41574 + 3 ALA 4 ALA 6 -0.99329 + 4 ALA 5 ALA 7 -1.03185 + 5 ALA 5 ALA 8 -0.49594 + 6 ALA 6 ALA 8 -1.51465 + 7 ALA 6 ALA 9 -0.60552 + 8 ALA 7 ALA 9 -1.11311 + 9 ALA 15 ALA 17 -0.52549 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.51090 + 2 ALA 3 ALA 6 -0.41574 + 3 ALA 4 ALA 6 -0.99329 + 4 ALA 5 ALA 7 -1.03185 + 5 ALA 5 ALA 8 -0.49594 + 6 ALA 6 ALA 8 -1.51465 + 7 ALA 6 ALA 9 -0.60552 + 8 ALA 7 ALA 9 -1.11311 + 9 ALA 15 ALA 17 -0.52549 + UNRES seq: +Velocities reset to random values, time 1491.12 +Momenta zeroed out, time 1491.12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.5157806574458 + VDW energy between peptide-group centers: -17.9675449533592 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.44427 + 2 ALA 3 ALA 6 -0.55746 + 3 ALA 4 ALA 6 -0.89940 + 4 ALA 4 ALA 7 -0.39372 + 5 ALA 5 ALA 7 -1.14525 + 6 ALA 5 ALA 8 -0.72397 + 7 ALA 6 ALA 8 -1.26111 + 8 ALA 6 ALA 9 -0.35709 + 9 ALA 7 ALA 9 -0.78649 + 10 ALA 15 ALA 17 -0.67104 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.44427 + 2 ALA 3 ALA 6 -0.55746 + 3 ALA 4 ALA 6 -0.89940 + 4 ALA 4 ALA 7 -0.39372 + 5 ALA 5 ALA 7 -1.14525 + 6 ALA 5 ALA 8 -0.72397 + 7 ALA 6 ALA 8 -1.26111 + 8 ALA 6 ALA 9 -0.35709 + 9 ALA 7 ALA 9 -0.78649 + 10 ALA 15 ALA 17 -0.67104 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 10 D 12 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3890325729012 + VDW energy between peptide-group centers: -17.2288586547423 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.34101 + 2 ALA 3 ALA 6 -0.32541 + 3 ALA 4 ALA 6 -1.09801 + 4 ALA 4 ALA 7 -0.39567 + 5 ALA 5 ALA 7 -1.31361 + 6 ALA 5 ALA 8 -0.56949 + 7 ALA 6 ALA 8 -1.31454 + 8 ALA 6 ALA 9 -0.63038 + 9 ALA 7 ALA 9 -1.28018 + 10 ALA 14 ALA 16 -0.90311 + 11 ALA 15 ALA 17 -0.92543 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.34101 + 2 ALA 3 ALA 6 -0.32541 + 3 ALA 4 ALA 6 -1.09801 + 4 ALA 4 ALA 7 -0.39567 + 5 ALA 5 ALA 7 -1.31361 + 6 ALA 5 ALA 8 -0.56949 + 7 ALA 6 ALA 8 -1.31454 + 8 ALA 6 ALA 9 -0.63038 + 9 ALA 7 ALA 9 -1.28018 + 10 ALA 14 ALA 16 -0.90311 + 11 ALA 15 ALA 17 -0.92543 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 D 12 ALA 14 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6577726102587 + VDW energy between peptide-group centers: -18.0390618259796 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.06692 + 2 ALA 3 ALA 6 -0.41604 + 3 ALA 4 ALA 6 -1.31387 + 4 ALA 4 ALA 7 -0.42951 + 5 ALA 5 ALA 7 -1.06970 + 6 ALA 5 ALA 8 -0.33817 + 7 ALA 6 ALA 8 -1.06954 + 8 ALA 6 ALA 9 -0.34424 + 9 ALA 7 ALA 9 -1.16464 + 10 ALA 14 ALA 16 -1.28880 + 11 ALA 14 ALA 17 -0.48518 + 12 ALA 15 ALA 17 -0.73339 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.06692 + 2 ALA 3 ALA 6 -0.41604 + 3 ALA 4 ALA 6 -1.31387 + 4 ALA 4 ALA 7 -0.42951 + 5 ALA 5 ALA 7 -1.06970 + 6 ALA 5 ALA 8 -0.33817 + 7 ALA 6 ALA 8 -1.06954 + 8 ALA 6 ALA 9 -0.34424 + 9 ALA 7 ALA 9 -1.16464 + 10 ALA 14 ALA 16 -1.28880 + 11 ALA 14 ALA 17 -0.48518 + 12 ALA 15 ALA 17 -0.73339 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7382594524302 + VDW energy between peptide-group centers: -20.3630270438142 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.12457 + 2 ALA 3 ALA 6 -0.85713 + 3 ALA 4 ALA 6 -1.57625 + 4 ALA 4 ALA 7 -0.72833 + 5 ALA 5 ALA 7 -1.06528 + 6 ALA 5 ALA 8 -0.38119 + 7 ALA 6 ALA 8 -1.02895 + 8 ALA 7 ALA 9 -0.54773 + 9 ALA 14 ALA 16 -0.74203 + 10 ALA 15 ALA 17 -0.55369 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.12457 + 2 ALA 3 ALA 6 -0.85713 + 3 ALA 4 ALA 6 -1.57625 + 4 ALA 4 ALA 7 -0.72833 + 5 ALA 5 ALA 7 -1.06528 + 6 ALA 5 ALA 8 -0.38119 + 7 ALA 6 ALA 8 -1.02895 + 8 ALA 7 ALA 9 -0.54773 + 9 ALA 14 ALA 16 -0.74203 + 10 ALA 15 ALA 17 -0.55369 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 D 12 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 14 ALA 19 + 23 ALA 14 ALA 20 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1819752875154 + VDW energy between peptide-group centers: -21.7999569199922 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.22925 + 2 ALA 3 ALA 6 -0.41766 + 3 ALA 4 ALA 6 -1.03378 + 4 ALA 4 ALA 7 -0.56344 + 5 ALA 5 ALA 7 -1.51635 + 6 ALA 5 ALA 8 -0.51815 + 7 ALA 6 ALA 8 -1.17097 + 8 ALA 7 ALA 9 -0.68508 + 9 ALA 13 ALA 15 -0.94497 + 10 ALA 14 ALA 16 -0.89126 + 11 ALA 14 ALA 18 -0.34153 + 12 ALA 15 ALA 17 -0.71191 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.22925 + 2 ALA 3 ALA 6 -0.41766 + 3 ALA 4 ALA 6 -1.03378 + 4 ALA 4 ALA 7 -0.56344 + 5 ALA 5 ALA 7 -1.51635 + 6 ALA 5 ALA 8 -0.51815 + 7 ALA 6 ALA 8 -1.17097 + 8 ALA 7 ALA 9 -0.68508 + 9 ALA 13 ALA 15 -0.94497 + 10 ALA 14 ALA 16 -0.89126 + 11 ALA 14 ALA 18 -0.34153 + 12 ALA 15 ALA 17 -0.71191 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 D 12 + 15 ALA 8 ALA 16 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 14 ALA 19 + 27 ALA 15 ALA 17 + 28 ALA 16 ALA 18 + 29 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.7451845517282 + VDW energy between peptide-group centers: -19.4477764253002 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86409 + 2 ALA 4 ALA 6 -0.63227 + 3 ALA 5 ALA 7 -1.14275 + 4 ALA 5 ALA 8 -0.47167 + 5 ALA 6 ALA 8 -1.37296 + 6 ALA 7 ALA 9 -0.92693 + 7 ALA 8 ALA 10 -1.27166 + 8 ALA 13 ALA 15 -0.60509 + 9 ALA 14 ALA 16 -1.49193 + 10 ALA 14 ALA 17 -0.31541 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86409 + 2 ALA 4 ALA 6 -0.63227 + 3 ALA 5 ALA 7 -1.14275 + 4 ALA 5 ALA 8 -0.47167 + 5 ALA 6 ALA 8 -1.37296 + 6 ALA 7 ALA 9 -0.92693 + 7 ALA 8 ALA 10 -1.27166 + 8 ALA 13 ALA 15 -0.60509 + 9 ALA 14 ALA 16 -1.49193 + 10 ALA 14 ALA 17 -0.31541 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 8 ALA 16 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1506492417145 + VDW energy between peptide-group centers: -19.3179478882600 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.65921 + 2 ALA 4 ALA 6 -0.57263 + 3 ALA 5 ALA 7 -1.10693 + 4 ALA 5 ALA 8 -0.50099 + 5 ALA 6 ALA 8 -1.30765 + 6 ALA 6 ALA 9 -0.38171 + 7 ALA 7 ALA 9 -1.23397 + 8 ALA 7 ALA 10 -0.56739 + 9 ALA 8 ALA 10 -1.42148 + 10 ALA 8 ALA 16 -0.33728 + 11 ALA 13 ALA 15 -0.67869 + 12 ALA 14 ALA 16 -0.92447 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.65921 + 2 ALA 4 ALA 6 -0.57263 + 3 ALA 5 ALA 7 -1.10693 + 4 ALA 5 ALA 8 -0.50099 + 5 ALA 6 ALA 8 -1.30765 + 6 ALA 6 ALA 9 -0.38171 + 7 ALA 7 ALA 9 -1.23397 + 8 ALA 7 ALA 10 -0.56739 + 9 ALA 8 ALA 10 -1.42148 + 10 ALA 8 ALA 16 -0.33728 + 11 ALA 13 ALA 15 -0.67869 + 12 ALA 14 ALA 16 -0.92447 +Helix 1 4 11 + UNRES seq: + helix 5 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 16 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 16 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 15 ALA 17 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9882312997299 + VDW energy between peptide-group centers: -19.2742667844011 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.55757 + 2 ALA 4 ALA 6 -1.60653 + 3 ALA 4 ALA 7 -0.54105 + 4 ALA 5 ALA 7 -0.97529 + 5 ALA 5 ALA 8 -0.56018 + 6 ALA 6 ALA 8 -1.59189 + 7 ALA 6 ALA 9 -0.46321 + 8 ALA 7 ALA 9 -0.89667 + 9 ALA 8 ALA 10 -0.78751 + 10 ALA 14 ALA 16 -1.46678 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.55757 + 2 ALA 4 ALA 6 -1.60653 + 3 ALA 4 ALA 7 -0.54105 + 4 ALA 5 ALA 7 -0.97529 + 5 ALA 5 ALA 8 -0.56018 + 6 ALA 6 ALA 8 -1.59189 + 7 ALA 6 ALA 9 -0.46321 + 8 ALA 7 ALA 9 -0.89667 + 9 ALA 8 ALA 10 -0.78751 + 10 ALA 14 ALA 16 -1.46678 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 16 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 16 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8683883499351 + VDW energy between peptide-group centers: -18.6812709879026 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86870 + 2 ALA 4 ALA 6 -1.07629 + 3 ALA 4 ALA 7 -0.72659 + 4 ALA 5 ALA 7 -1.53905 + 5 ALA 5 ALA 8 -0.37225 + 6 ALA 6 ALA 8 -0.75098 + 7 ALA 7 ALA 9 -1.38617 + 8 ALA 13 ALA 15 -0.64742 + 9 ALA 13 ALA 16 -0.33793 + 10 ALA 14 ALA 16 -1.59843 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86870 + 2 ALA 4 ALA 6 -1.07629 + 3 ALA 4 ALA 7 -0.72659 + 4 ALA 5 ALA 7 -1.53905 + 5 ALA 5 ALA 8 -0.37225 + 6 ALA 6 ALA 8 -0.75098 + 7 ALA 7 ALA 9 -1.38617 + 8 ALA 13 ALA 15 -0.64742 + 9 ALA 13 ALA 16 -0.33793 + 10 ALA 14 ALA 16 -1.59843 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 16 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3244603999813 + VDW energy between peptide-group centers: -19.0585811120449 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.25724 + 2 ALA 3 ALA 6 -0.47235 + 3 ALA 4 ALA 6 -1.07187 + 4 ALA 4 ALA 7 -0.35505 + 5 ALA 5 ALA 7 -1.11191 + 6 ALA 5 ALA 8 -0.32456 + 7 ALA 6 ALA 8 -1.09073 + 8 ALA 7 ALA 9 -0.92470 + 9 ALA 8 ALA 10 -0.68220 + 10 ALA 13 ALA 15 -0.79671 + 11 ALA 14 ALA 16 -1.16085 + 12 ALA 15 ALA 17 -0.71324 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.25724 + 2 ALA 3 ALA 6 -0.47235 + 3 ALA 4 ALA 6 -1.07187 + 4 ALA 4 ALA 7 -0.35505 + 5 ALA 5 ALA 7 -1.11191 + 6 ALA 5 ALA 8 -0.32456 + 7 ALA 6 ALA 8 -1.09073 + 8 ALA 7 ALA 9 -0.92470 + 9 ALA 8 ALA 10 -0.68220 + 10 ALA 13 ALA 15 -0.79671 + 11 ALA 14 ALA 16 -1.16085 + 12 ALA 15 ALA 17 -0.71324 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 1580.93 +Momenta zeroed out, time 1580.93 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9368159721329 + VDW energy between peptide-group centers: -16.2309761979665 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.76461 + 2 ALA 3 ALA 6 -0.74412 + 3 ALA 4 ALA 6 -1.27056 + 4 ALA 4 ALA 7 -0.30063 + 5 ALA 5 ALA 7 -1.04721 + 6 ALA 5 ALA 8 -0.35941 + 7 ALA 6 ALA 8 -1.46603 + 8 ALA 7 ALA 9 -0.89115 + 9 ALA 8 ALA 10 -0.97324 + 10 ALA 13 ALA 15 -0.92765 + 11 ALA 14 ALA 16 -0.99443 + 12 ALA 15 ALA 17 -0.75558 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.76461 + 2 ALA 3 ALA 6 -0.74412 + 3 ALA 4 ALA 6 -1.27056 + 4 ALA 4 ALA 7 -0.30063 + 5 ALA 5 ALA 7 -1.04721 + 6 ALA 5 ALA 8 -0.35941 + 7 ALA 6 ALA 8 -1.46603 + 8 ALA 7 ALA 9 -0.89115 + 9 ALA 8 ALA 10 -0.97324 + 10 ALA 13 ALA 15 -0.92765 + 11 ALA 14 ALA 16 -0.99443 + 12 ALA 15 ALA 17 -0.75558 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 13 ALA 15 + 14 ALA 13 ALA 16 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1145287711549 + VDW energy between peptide-group centers: -16.6002282993407 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.17312 + 2 ALA 3 ALA 6 -0.44681 + 3 ALA 4 ALA 6 -1.08077 + 4 ALA 5 ALA 7 -0.93349 + 5 ALA 6 ALA 8 -0.54117 + 6 ALA 7 ALA 9 -0.68289 + 7 ALA 13 ALA 15 -0.89575 + 8 ALA 14 ALA 16 -1.38775 + 9 ALA 15 ALA 17 -0.57139 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.17312 + 2 ALA 3 ALA 6 -0.44681 + 3 ALA 4 ALA 6 -1.08077 + 4 ALA 5 ALA 7 -0.93349 + 5 ALA 6 ALA 8 -0.54117 + 6 ALA 7 ALA 9 -0.68289 + 7 ALA 13 ALA 15 -0.89575 + 8 ALA 14 ALA 16 -1.38775 + 9 ALA 15 ALA 17 -0.57139 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 7 ALA 9 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 13 ALA 15 + 13 ALA 13 ALA 16 + 14 ALA 14 ALA 16 + 15 ALA 14 ALA 17 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.16359654660086 + VDW energy between peptide-group centers: -15.9549896595829 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19280 + 2 ALA 3 ALA 6 -0.46252 + 3 ALA 4 ALA 6 -1.29052 + 4 ALA 4 ALA 7 -0.44315 + 5 ALA 5 ALA 7 -1.11204 + 6 ALA 6 ALA 8 -0.58801 + 7 ALA 7 ALA 9 -0.52498 + 8 ALA 14 ALA 16 -0.92109 + 9 ALA 15 ALA 17 -0.51193 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19280 + 2 ALA 3 ALA 6 -0.46252 + 3 ALA 4 ALA 6 -1.29052 + 4 ALA 4 ALA 7 -0.44315 + 5 ALA 5 ALA 7 -1.11204 + 6 ALA 6 ALA 8 -0.58801 + 7 ALA 7 ALA 9 -0.52498 + 8 ALA 14 ALA 16 -0.92109 + 9 ALA 15 ALA 17 -0.51193 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 11 ALA 13 + 15 ALA 13 ALA 15 + 16 ALA 13 ALA 16 + 17 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.63437495008492 + VDW energy between peptide-group centers: -15.4871986972359 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.88399 + 2 ALA 3 ALA 6 -0.36649 + 3 ALA 4 ALA 6 -1.16589 + 4 ALA 4 ALA 7 -0.79584 + 5 ALA 5 ALA 7 -1.41613 + 6 ALA 5 ALA 8 -0.34288 + 7 ALA 6 ALA 8 -0.70019 + 8 ALA 13 ALA 15 -0.68011 + 9 ALA 14 ALA 16 -0.50590 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.88399 + 2 ALA 3 ALA 6 -0.36649 + 3 ALA 4 ALA 6 -1.16589 + 4 ALA 4 ALA 7 -0.79584 + 5 ALA 5 ALA 7 -1.41613 + 6 ALA 5 ALA 8 -0.34288 + 7 ALA 6 ALA 8 -0.70019 + 8 ALA 13 ALA 15 -0.68011 + 9 ALA 14 ALA 16 -0.50590 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.51710464836489 + VDW energy between peptide-group centers: -16.8542608772788 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.80254 + 2 ALA 3 ALA 6 -0.31131 + 3 ALA 4 ALA 6 -1.13577 + 4 ALA 4 ALA 7 -0.66654 + 5 ALA 5 ALA 7 -1.17605 + 6 ALA 5 ALA 8 -0.48522 + 7 ALA 6 ALA 8 -0.85977 + 8 ALA 13 ALA 15 -0.66840 + 9 ALA 14 ALA 16 -0.56340 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.80254 + 2 ALA 3 ALA 6 -0.31131 + 3 ALA 4 ALA 6 -1.13577 + 4 ALA 4 ALA 7 -0.66654 + 5 ALA 5 ALA 7 -1.17605 + 6 ALA 5 ALA 8 -0.48522 + 7 ALA 6 ALA 8 -0.85977 + 8 ALA 13 ALA 15 -0.66840 + 9 ALA 14 ALA 16 -0.56340 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 11 ALA 14 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9276790932340 + VDW energy between peptide-group centers: -12.8803951525433 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26297 + 2 ALA 3 ALA 6 -0.34808 + 3 ALA 4 ALA 6 -1.70723 + 4 ALA 4 ALA 7 -0.61808 + 5 ALA 5 ALA 7 -1.28011 + 6 ALA 5 ALA 8 -0.84001 + 7 ALA 6 ALA 8 -1.62874 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26297 + 2 ALA 3 ALA 6 -0.34808 + 3 ALA 4 ALA 6 -1.70723 + 4 ALA 4 ALA 7 -0.61808 + 5 ALA 5 ALA 7 -1.28011 + 6 ALA 5 ALA 8 -0.84001 + 7 ALA 6 ALA 8 -1.62874 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 5 ALA 9 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 11 ALA 13 + 14 ALA 11 ALA 14 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.57934375786209 + VDW energy between peptide-group centers: -14.3748795447226 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.53756 + 2 ALA 4 ALA 6 -0.59256 + 3 ALA 5 ALA 7 -1.29470 + 4 ALA 5 ALA 8 -0.76477 + 5 ALA 6 ALA 8 -1.54388 + 6 ALA 6 ALA 9 -0.54016 + 7 ALA 7 ALA 9 -1.06601 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.53756 + 2 ALA 4 ALA 6 -0.59256 + 3 ALA 5 ALA 7 -1.29470 + 4 ALA 5 ALA 8 -0.76477 + 5 ALA 6 ALA 8 -1.54388 + 6 ALA 6 ALA 9 -0.54016 + 7 ALA 7 ALA 9 -1.06601 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 11 ALA 13 + 14 ALA 11 ALA 14 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -7.98856436919268 + VDW energy between peptide-group centers: -14.2401022082432 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99020 + 2 ALA 4 ALA 6 -0.95257 + 3 ALA 5 ALA 7 -1.25253 + 4 ALA 5 ALA 8 -0.44348 + 5 ALA 6 ALA 8 -0.95137 + 6 ALA 6 ALA 9 -0.38852 + 7 ALA 7 ALA 9 -1.01956 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99020 + 2 ALA 4 ALA 6 -0.95257 + 3 ALA 5 ALA 7 -1.25253 + 4 ALA 5 ALA 8 -0.44348 + 5 ALA 6 ALA 8 -0.95137 + 6 ALA 6 ALA 9 -0.38852 + 7 ALA 7 ALA 9 -1.01956 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.16402916388548 + VDW energy between peptide-group centers: -13.5263490253141 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20524 + 2 ALA 3 ALA 6 -0.64732 + 3 ALA 4 ALA 6 -1.53471 + 4 ALA 4 ALA 7 -0.40741 + 5 ALA 5 ALA 7 -0.90252 + 6 ALA 5 ALA 8 -0.42237 + 7 ALA 6 ALA 8 -1.42601 + 8 ALA 6 ALA 9 -0.30646 + 9 ALA 7 ALA 9 -0.66312 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20524 + 2 ALA 3 ALA 6 -0.64732 + 3 ALA 4 ALA 6 -1.53471 + 4 ALA 4 ALA 7 -0.40741 + 5 ALA 5 ALA 7 -0.90252 + 6 ALA 5 ALA 8 -0.42237 + 7 ALA 6 ALA 8 -1.42601 + 8 ALA 6 ALA 9 -0.30646 + 9 ALA 7 ALA 9 -0.66312 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7122664253860 + VDW energy between peptide-group centers: -12.6777514474622 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.73843 + 2 ALA 3 ALA 6 -1.02310 + 3 ALA 4 ALA 6 -1.34572 + 4 ALA 4 ALA 7 -0.81998 + 5 ALA 5 ALA 7 -1.33616 + 6 ALA 5 ALA 8 -0.31348 + 7 ALA 6 ALA 8 -0.67983 + 8 ALA 7 ALA 9 -1.17009 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.73843 + 2 ALA 3 ALA 6 -1.02310 + 3 ALA 4 ALA 6 -1.34572 + 4 ALA 4 ALA 7 -0.81998 + 5 ALA 5 ALA 7 -1.33616 + 6 ALA 5 ALA 8 -0.31348 + 7 ALA 6 ALA 8 -0.67983 + 8 ALA 7 ALA 9 -1.17009 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 1667.12 +Momenta zeroed out, time 1667.12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.37229263630821 + VDW energy between peptide-group centers: -12.6642022773613 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.11860 + 2 ALA 3 ALA 6 -0.47070 + 3 ALA 4 ALA 6 -1.15382 + 4 ALA 4 ALA 7 -0.67932 + 5 ALA 5 ALA 7 -1.55949 + 6 ALA 5 ALA 8 -0.33433 + 7 ALA 6 ALA 8 -0.81096 + 8 ALA 7 ALA 9 -1.42070 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.11860 + 2 ALA 3 ALA 6 -0.47070 + 3 ALA 4 ALA 6 -1.15382 + 4 ALA 4 ALA 7 -0.67932 + 5 ALA 5 ALA 7 -1.55949 + 6 ALA 5 ALA 8 -0.33433 + 7 ALA 6 ALA 8 -0.81096 + 8 ALA 7 ALA 9 -1.42070 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 9 D 12 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -7.68600468481076 + VDW energy between peptide-group centers: -13.5641396130727 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86958 + 2 ALA 3 ALA 6 -0.38340 + 3 ALA 4 ALA 6 -1.14033 + 4 ALA 5 ALA 7 -0.95272 + 5 ALA 6 ALA 8 -0.77501 + 6 ALA 7 ALA 9 -0.54472 + 7 ALA 13 ALA 15 -1.19403 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86958 + 2 ALA 3 ALA 6 -0.38340 + 3 ALA 4 ALA 6 -1.14033 + 4 ALA 5 ALA 7 -0.95272 + 5 ALA 6 ALA 8 -0.77501 + 6 ALA 7 ALA 9 -0.54472 + 7 ALA 13 ALA 15 -1.19403 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -7.73476070964097 + VDW energy between peptide-group centers: -13.2332583035317 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.45395 + 2 ALA 3 ALA 6 -0.56407 + 3 ALA 4 ALA 6 -1.18626 + 4 ALA 6 ALA 8 -0.99684 + 5 ALA 13 ALA 15 -0.65346 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.45395 + 2 ALA 3 ALA 6 -0.56407 + 3 ALA 4 ALA 6 -1.18626 + 4 ALA 6 ALA 8 -0.99684 + 5 ALA 13 ALA 15 -0.65346 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -6.94998356582156 + VDW energy between peptide-group centers: -13.5989391266185 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.96163 + 2 ALA 4 ALA 6 -0.78390 + 3 ALA 6 ALA 8 -1.38746 + 4 ALA 7 ALA 9 -0.59884 + 5 ALA 13 ALA 15 -0.51840 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.96163 + 2 ALA 4 ALA 6 -0.78390 + 3 ALA 6 ALA 8 -1.38746 + 4 ALA 7 ALA 9 -0.59884 + 5 ALA 13 ALA 15 -0.51840 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 11 ALA 13 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.56997405931006 + VDW energy between peptide-group centers: -13.6835653715764 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.82582 + 2 ALA 4 ALA 6 -0.83473 + 3 ALA 5 ALA 7 -1.35498 + 4 ALA 5 ALA 8 -0.62255 + 5 ALA 6 ALA 8 -1.53783 + 6 ALA 6 ALA 9 -0.56861 + 7 ALA 7 ALA 9 -1.21014 + 8 ALA 13 ALA 15 -0.58537 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.82582 + 2 ALA 4 ALA 6 -0.83473 + 3 ALA 5 ALA 7 -1.35498 + 4 ALA 5 ALA 8 -0.62255 + 5 ALA 6 ALA 8 -1.53783 + 6 ALA 6 ALA 9 -0.56861 + 7 ALA 7 ALA 9 -1.21014 + 8 ALA 13 ALA 15 -0.58537 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 11 ALA 14 + 19 ALA 11 ALA 15 + 20 D 12 ALA 14 + 21 D 12 ALA 15 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1444470796050 + VDW energy between peptide-group centers: -14.6427418202595 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.95948 + 2 ALA 3 ALA 6 -0.39159 + 3 ALA 4 ALA 6 -1.28477 + 4 ALA 4 ALA 7 -0.82957 + 5 ALA 5 ALA 7 -1.53780 + 6 ALA 5 ALA 8 -0.93838 + 7 ALA 6 ALA 8 -1.31153 + 8 ALA 6 ALA 9 -0.86861 + 9 ALA 7 ALA 9 -1.35018 + 10 ALA 13 ALA 15 -0.71845 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.95948 + 2 ALA 3 ALA 6 -0.39159 + 3 ALA 4 ALA 6 -1.28477 + 4 ALA 4 ALA 7 -0.82957 + 5 ALA 5 ALA 7 -1.53780 + 6 ALA 5 ALA 8 -0.93838 + 7 ALA 6 ALA 8 -1.31153 + 8 ALA 6 ALA 9 -0.86861 + 9 ALA 7 ALA 9 -1.35018 + 10 ALA 13 ALA 15 -0.71845 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8135218911393 + VDW energy between peptide-group centers: -15.5172815783115 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.94551 + 2 ALA 3 ALA 6 -0.57495 + 3 ALA 4 ALA 6 -1.51124 + 4 ALA 4 ALA 7 -0.56393 + 5 ALA 5 ALA 7 -0.92255 + 6 ALA 5 ALA 8 -0.56628 + 7 ALA 6 ALA 8 -1.49743 + 8 ALA 6 ALA 9 -0.57498 + 9 ALA 7 ALA 9 -1.13802 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.94551 + 2 ALA 3 ALA 6 -0.57495 + 3 ALA 4 ALA 6 -1.51124 + 4 ALA 4 ALA 7 -0.56393 + 5 ALA 5 ALA 7 -0.92255 + 6 ALA 5 ALA 8 -0.56628 + 7 ALA 6 ALA 8 -1.49743 + 8 ALA 6 ALA 9 -0.57498 + 9 ALA 7 ALA 9 -1.13802 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.59321002950731 + VDW energy between peptide-group centers: -14.8480370755980 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20441 + 2 ALA 3 ALA 6 -0.43660 + 3 ALA 4 ALA 6 -0.96702 + 4 ALA 4 ALA 7 -0.31556 + 5 ALA 5 ALA 7 -1.18064 + 6 ALA 6 ALA 8 -0.82017 + 7 ALA 7 ALA 9 -1.33956 + 8 ALA 8 ALA 10 -0.76434 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20441 + 2 ALA 3 ALA 6 -0.43660 + 3 ALA 4 ALA 6 -0.96702 + 4 ALA 4 ALA 7 -0.31556 + 5 ALA 5 ALA 7 -1.18064 + 6 ALA 6 ALA 8 -0.82017 + 7 ALA 7 ALA 9 -1.33956 + 8 ALA 8 ALA 10 -0.76434 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.94544082320929 + VDW energy between peptide-group centers: -14.3909918131739 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.61721 + 2 ALA 3 ALA 6 -0.36534 + 3 ALA 4 ALA 6 -0.77045 + 4 ALA 5 ALA 7 -0.93573 + 5 ALA 6 ALA 8 -0.68965 + 6 ALA 7 ALA 9 -1.09227 + 7 ALA 7 ALA 10 -0.31855 + 8 ALA 8 ALA 10 -0.84221 + 9 ALA 13 ALA 15 -0.51133 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.61721 + 2 ALA 3 ALA 6 -0.36534 + 3 ALA 4 ALA 6 -0.77045 + 4 ALA 5 ALA 7 -0.93573 + 5 ALA 6 ALA 8 -0.68965 + 6 ALA 7 ALA 9 -1.09227 + 7 ALA 7 ALA 10 -0.31855 + 8 ALA 8 ALA 10 -0.84221 + 9 ALA 13 ALA 15 -0.51133 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7310897994873 + VDW energy between peptide-group centers: -14.0113405230435 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.39225 + 2 ALA 3 ALA 6 -0.38714 + 3 ALA 4 ALA 6 -1.05031 + 4 ALA 5 ALA 7 -1.42480 + 5 ALA 6 ALA 8 -0.75930 + 6 ALA 6 ALA 9 -0.34162 + 7 ALA 7 ALA 9 -1.39834 + 8 ALA 7 ALA 10 -0.39367 + 9 ALA 8 ALA 10 -0.88917 + 10 ALA 13 ALA 15 -0.70114 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.39225 + 2 ALA 3 ALA 6 -0.38714 + 3 ALA 4 ALA 6 -1.05031 + 4 ALA 5 ALA 7 -1.42480 + 5 ALA 6 ALA 8 -0.75930 + 6 ALA 6 ALA 9 -0.34162 + 7 ALA 7 ALA 9 -1.39834 + 8 ALA 7 ALA 10 -0.39367 + 9 ALA 8 ALA 10 -0.88917 + 10 ALA 13 ALA 15 -0.70114 + UNRES seq: +Velocities reset to random values, time 1747.70 +Momenta zeroed out, time 1747.70 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2696458830701 + VDW energy between peptide-group centers: -15.6308411130046 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.56305 + 2 ALA 4 ALA 6 -1.34340 + 3 ALA 4 ALA 7 -0.83621 + 4 ALA 5 ALA 7 -1.36095 + 5 ALA 5 ALA 8 -0.49800 + 6 ALA 6 ALA 8 -1.11968 + 7 ALA 6 ALA 9 -0.75577 + 8 ALA 7 ALA 9 -1.50006 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.56305 + 2 ALA 4 ALA 6 -1.34340 + 3 ALA 4 ALA 7 -0.83621 + 4 ALA 5 ALA 7 -1.36095 + 5 ALA 5 ALA 8 -0.49800 + 6 ALA 6 ALA 8 -1.11968 + 7 ALA 6 ALA 9 -0.75577 + 8 ALA 7 ALA 9 -1.50006 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.6388636738546 + VDW energy between peptide-group centers: -11.3921581918018 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.65474 + 2 ALA 3 ALA 6 -0.73533 + 3 ALA 4 ALA 6 -1.36770 + 4 ALA 4 ALA 7 -0.81053 + 5 ALA 5 ALA 7 -1.78347 + 6 ALA 5 ALA 8 -1.03518 + 7 ALA 6 ALA 8 -1.61724 + 8 ALA 6 ALA 9 -0.70243 + 9 ALA 7 ALA 9 -1.10827 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.65474 + 2 ALA 3 ALA 6 -0.73533 + 3 ALA 4 ALA 6 -1.36770 + 4 ALA 4 ALA 7 -0.81053 + 5 ALA 5 ALA 7 -1.78347 + 6 ALA 5 ALA 8 -1.03518 + 7 ALA 6 ALA 8 -1.61724 + 8 ALA 6 ALA 9 -0.70243 + 9 ALA 7 ALA 9 -1.10827 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8523125412795 + VDW energy between peptide-group centers: -15.0172926775611 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.69805 + 2 ALA 3 ALA 6 -0.73615 + 3 ALA 4 ALA 6 -1.00696 + 4 ALA 4 ALA 7 -0.36565 + 5 ALA 5 ALA 7 -1.09429 + 6 ALA 5 ALA 8 -0.36249 + 7 ALA 6 ALA 8 -0.98766 + 8 ALA 6 ALA 9 -0.39684 + 9 ALA 7 ALA 9 -1.38712 + 10 ALA 8 ALA 10 -0.60479 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.69805 + 2 ALA 3 ALA 6 -0.73615 + 3 ALA 4 ALA 6 -1.00696 + 4 ALA 4 ALA 7 -0.36565 + 5 ALA 5 ALA 7 -1.09429 + 6 ALA 5 ALA 8 -0.36249 + 7 ALA 6 ALA 8 -0.98766 + 8 ALA 6 ALA 9 -0.39684 + 9 ALA 7 ALA 9 -1.38712 + 10 ALA 8 ALA 10 -0.60479 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1627398786776 + VDW energy between peptide-group centers: -15.5568105834786 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60649 + 2 ALA 3 ALA 5 -1.06460 + 3 ALA 3 ALA 6 -0.61643 + 4 ALA 4 ALA 6 -1.42952 + 5 ALA 4 ALA 7 -0.46206 + 6 ALA 5 ALA 7 -1.02284 + 7 ALA 5 ALA 8 -0.34107 + 8 ALA 6 ALA 8 -1.32965 + 9 ALA 6 ALA 9 -0.53729 + 10 ALA 7 ALA 9 -1.28356 + 11 ALA 8 ALA 10 -0.53593 + 12 ALA 14 ALA 16 -0.60666 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60649 + 2 ALA 3 ALA 5 -1.06460 + 3 ALA 3 ALA 6 -0.61643 + 4 ALA 4 ALA 6 -1.42952 + 5 ALA 4 ALA 7 -0.46206 + 6 ALA 5 ALA 7 -1.02284 + 7 ALA 5 ALA 8 -0.34107 + 8 ALA 6 ALA 8 -1.32965 + 9 ALA 6 ALA 9 -0.53729 + 10 ALA 7 ALA 9 -1.28356 + 11 ALA 8 ALA 10 -0.53593 + 12 ALA 14 ALA 16 -0.60666 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.0163809571512 + VDW energy between peptide-group centers: -15.9275332514701 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.42716 + 2 ALA 3 ALA 6 -0.48325 + 3 ALA 4 ALA 6 -0.89237 + 4 ALA 4 ALA 7 -0.47358 + 5 ALA 5 ALA 7 -1.50799 + 6 ALA 5 ALA 8 -0.62127 + 7 ALA 6 ALA 8 -1.02687 + 8 ALA 6 ALA 9 -0.51906 + 9 ALA 7 ALA 9 -1.26326 + 10 ALA 8 ALA 10 -0.65627 + 11 ALA 14 ALA 16 -0.55064 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.42716 + 2 ALA 3 ALA 6 -0.48325 + 3 ALA 4 ALA 6 -0.89237 + 4 ALA 4 ALA 7 -0.47358 + 5 ALA 5 ALA 7 -1.50799 + 6 ALA 5 ALA 8 -0.62127 + 7 ALA 6 ALA 8 -1.02687 + 8 ALA 6 ALA 9 -0.51906 + 9 ALA 7 ALA 9 -1.26326 + 10 ALA 8 ALA 10 -0.65627 + 11 ALA 14 ALA 16 -0.55064 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6451049771555 + VDW energy between peptide-group centers: -15.6179154767704 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.11344 + 2 ALA 3 ALA 6 -0.51930 + 3 ALA 4 ALA 6 -1.35675 + 4 ALA 4 ALA 7 -0.60434 + 5 ALA 5 ALA 7 -1.27533 + 6 ALA 5 ALA 8 -0.75843 + 7 ALA 6 ALA 8 -1.33164 + 8 ALA 6 ALA 9 -0.56342 + 9 ALA 7 ALA 9 -0.93388 + 10 ALA 8 ALA 10 -0.55162 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.11344 + 2 ALA 3 ALA 6 -0.51930 + 3 ALA 4 ALA 6 -1.35675 + 4 ALA 4 ALA 7 -0.60434 + 5 ALA 5 ALA 7 -1.27533 + 6 ALA 5 ALA 8 -0.75843 + 7 ALA 6 ALA 8 -1.33164 + 8 ALA 6 ALA 9 -0.56342 + 9 ALA 7 ALA 9 -0.93388 + 10 ALA 8 ALA 10 -0.55162 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2107823303162 + VDW energy between peptide-group centers: -14.2277753140159 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20724 + 2 ALA 3 ALA 6 -0.42734 + 3 ALA 4 ALA 6 -1.07949 + 4 ALA 4 ALA 7 -0.51730 + 5 ALA 5 ALA 7 -1.44976 + 6 ALA 5 ALA 8 -0.48518 + 7 ALA 6 ALA 8 -1.12593 + 8 ALA 6 ALA 9 -0.60854 + 9 ALA 7 ALA 9 -1.48070 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20724 + 2 ALA 3 ALA 6 -0.42734 + 3 ALA 4 ALA 6 -1.07949 + 4 ALA 4 ALA 7 -0.51730 + 5 ALA 5 ALA 7 -1.44976 + 6 ALA 5 ALA 8 -0.48518 + 7 ALA 6 ALA 8 -1.12593 + 8 ALA 6 ALA 9 -0.60854 + 9 ALA 7 ALA 9 -1.48070 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.37367315796797 + VDW energy between peptide-group centers: -15.2954809668505 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.92537 + 2 ALA 3 ALA 6 -0.41440 + 3 ALA 4 ALA 6 -1.19142 + 4 ALA 4 ALA 7 -0.41098 + 5 ALA 5 ALA 7 -0.83619 + 6 ALA 5 ALA 8 -0.41012 + 7 ALA 6 ALA 8 -1.45052 + 8 ALA 6 ALA 9 -0.45144 + 9 ALA 7 ALA 9 -1.01866 + 10 ALA 8 ALA 10 -0.53786 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.92537 + 2 ALA 3 ALA 6 -0.41440 + 3 ALA 4 ALA 6 -1.19142 + 4 ALA 4 ALA 7 -0.41098 + 5 ALA 5 ALA 7 -0.83619 + 6 ALA 5 ALA 8 -0.41012 + 7 ALA 6 ALA 8 -1.45052 + 8 ALA 6 ALA 9 -0.45144 + 9 ALA 7 ALA 9 -1.01866 + 10 ALA 8 ALA 10 -0.53786 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1915300584151 + VDW energy between peptide-group centers: -15.7643454107269 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.96358 + 2 ALA 3 ALA 6 -0.42370 + 3 ALA 4 ALA 6 -1.19866 + 4 ALA 4 ALA 7 -0.56495 + 5 ALA 5 ALA 7 -1.18536 + 6 ALA 5 ALA 8 -0.59845 + 7 ALA 6 ALA 8 -1.10918 + 8 ALA 7 ALA 9 -0.61890 + 9 ALA 8 ALA 10 -0.96331 + 10 ALA 15 ALA 17 -0.89440 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.96358 + 2 ALA 3 ALA 6 -0.42370 + 3 ALA 4 ALA 6 -1.19866 + 4 ALA 4 ALA 7 -0.56495 + 5 ALA 5 ALA 7 -1.18536 + 6 ALA 5 ALA 8 -0.59845 + 7 ALA 6 ALA 8 -1.10918 + 8 ALA 7 ALA 9 -0.61890 + 9 ALA 8 ALA 10 -0.96331 + 10 ALA 15 ALA 17 -0.89440 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4956133786490 + VDW energy between peptide-group centers: -13.4641402301614 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.62366 + 2 ALA 4 ALA 6 -1.39685 + 3 ALA 4 ALA 7 -0.73179 + 4 ALA 5 ALA 7 -1.61136 + 5 ALA 5 ALA 8 -0.55344 + 6 ALA 6 ALA 8 -1.03081 + 7 ALA 6 ALA 9 -0.49407 + 8 ALA 7 ALA 9 -1.35414 + 9 ALA 7 ALA 10 -0.64748 + 10 ALA 8 ALA 10 -1.23420 + 11 ALA 15 ALA 17 -1.28796 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.62366 + 2 ALA 4 ALA 6 -1.39685 + 3 ALA 4 ALA 7 -0.73179 + 4 ALA 5 ALA 7 -1.61136 + 5 ALA 5 ALA 8 -0.55344 + 6 ALA 6 ALA 8 -1.03081 + 7 ALA 6 ALA 9 -0.49407 + 8 ALA 7 ALA 9 -1.35414 + 9 ALA 7 ALA 10 -0.64748 + 10 ALA 8 ALA 10 -1.23420 + 11 ALA 15 ALA 17 -1.28796 +Helix 1 3 11 + UNRES seq: + helix 4 12 +Velocities reset to random values, time 1835.32 +Momenta zeroed out, time 1835.32 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.38240108724873 + VDW energy between peptide-group centers: -15.4700727337020 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.44969 + 2 ALA 4 ALA 7 -0.43634 + 3 ALA 5 ALA 7 -0.70552 + 4 ALA 6 ALA 8 -0.82168 + 5 ALA 6 ALA 9 -0.48554 + 6 ALA 7 ALA 9 -1.20546 + 7 ALA 15 ALA 17 -0.83199 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.44969 + 2 ALA 4 ALA 7 -0.43634 + 3 ALA 5 ALA 7 -0.70552 + 4 ALA 6 ALA 8 -0.82168 + 5 ALA 6 ALA 9 -0.48554 + 6 ALA 7 ALA 9 -1.20546 + 7 ALA 15 ALA 17 -0.83199 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 7 ALA 11 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1547194946074 + VDW energy between peptide-group centers: -15.0914505267729 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.11381 + 2 ALA 4 ALA 7 -0.61599 + 3 ALA 5 ALA 7 -1.32055 + 4 ALA 6 ALA 8 -0.76911 + 5 ALA 7 ALA 9 -1.54603 + 6 ALA 7 ALA 10 -0.33341 + 7 ALA 8 ALA 10 -0.83002 + 8 ALA 14 ALA 16 -0.51827 + 9 ALA 15 ALA 17 -0.98001 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.11381 + 2 ALA 4 ALA 7 -0.61599 + 3 ALA 5 ALA 7 -1.32055 + 4 ALA 6 ALA 8 -0.76911 + 5 ALA 7 ALA 9 -1.54603 + 6 ALA 7 ALA 10 -0.33341 + 7 ALA 8 ALA 10 -0.83002 + 8 ALA 14 ALA 16 -0.51827 + 9 ALA 15 ALA 17 -0.98001 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.89380329230497 + VDW energy between peptide-group centers: -14.5047015409962 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.46030 + 2 ALA 4 ALA 7 -0.47382 + 3 ALA 5 ALA 7 -1.03730 + 4 ALA 6 ALA 8 -1.04822 + 5 ALA 7 ALA 9 -0.64818 + 6 ALA 8 ALA 10 -1.31088 + 7 ALA 14 ALA 16 -0.73635 + 8 ALA 15 ALA 17 -1.05393 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.46030 + 2 ALA 4 ALA 7 -0.47382 + 3 ALA 5 ALA 7 -1.03730 + 4 ALA 6 ALA 8 -1.04822 + 5 ALA 7 ALA 9 -0.64818 + 6 ALA 8 ALA 10 -1.31088 + 7 ALA 14 ALA 16 -0.73635 + 8 ALA 15 ALA 17 -1.05393 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 11 ALA 13 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.5012301818408 + VDW energy between peptide-group centers: -15.7185626229843 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.69907 + 2 ALA 5 ALA 7 -1.45864 + 3 ALA 5 ALA 8 -0.38593 + 4 ALA 6 ALA 8 -0.87081 + 5 ALA 7 ALA 9 -0.97691 + 6 ALA 7 ALA 10 -0.43705 + 7 ALA 8 ALA 10 -1.34999 + 8 ALA 14 ALA 16 -0.75084 + 9 ALA 15 ALA 17 -1.23341 + 10 ALA 18 ALA 20 -0.51361 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.69907 + 2 ALA 5 ALA 7 -1.45864 + 3 ALA 5 ALA 8 -0.38593 + 4 ALA 6 ALA 8 -0.87081 + 5 ALA 7 ALA 9 -0.97691 + 6 ALA 7 ALA 10 -0.43705 + 7 ALA 8 ALA 10 -1.34999 + 8 ALA 14 ALA 16 -0.75084 + 9 ALA 15 ALA 17 -1.23341 + 10 ALA 18 ALA 20 -0.51361 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 4 ALA 8 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1406342801991 + VDW energy between peptide-group centers: -16.3694911715765 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.71540 + 2 ALA 4 ALA 7 -0.44635 + 3 ALA 5 ALA 7 -1.66894 + 4 ALA 5 ALA 8 -0.52657 + 5 ALA 6 ALA 8 -0.82869 + 6 ALA 6 ALA 9 -0.38656 + 7 ALA 7 ALA 9 -1.48262 + 8 ALA 8 ALA 10 -0.63750 + 9 ALA 14 ALA 16 -0.59705 + 10 ALA 15 ALA 17 -1.13112 + 11 ALA 18 ALA 20 -0.97012 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.71540 + 2 ALA 4 ALA 7 -0.44635 + 3 ALA 5 ALA 7 -1.66894 + 4 ALA 5 ALA 8 -0.52657 + 5 ALA 6 ALA 8 -0.82869 + 6 ALA 6 ALA 9 -0.38656 + 7 ALA 7 ALA 9 -1.48262 + 8 ALA 8 ALA 10 -0.63750 + 9 ALA 14 ALA 16 -0.59705 + 10 ALA 15 ALA 17 -1.13112 + 11 ALA 18 ALA 20 -0.97012 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 4 ALA 8 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 6 ALA 10 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2413389919930 + VDW energy between peptide-group centers: -17.4859243116508 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.93756 + 2 ALA 4 ALA 7 -0.44391 + 3 ALA 5 ALA 7 -1.18084 + 4 ALA 5 ALA 8 -0.69578 + 5 ALA 6 ALA 8 -1.28834 + 6 ALA 6 ALA 9 -0.95073 + 7 ALA 7 ALA 9 -1.46564 + 8 ALA 8 ALA 10 -0.51226 + 9 ALA 14 ALA 16 -0.52298 + 10 ALA 15 ALA 17 -0.99253 + 11 ALA 18 ALA 20 -1.24040 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.93756 + 2 ALA 4 ALA 7 -0.44391 + 3 ALA 5 ALA 7 -1.18084 + 4 ALA 5 ALA 8 -0.69578 + 5 ALA 6 ALA 8 -1.28834 + 6 ALA 6 ALA 9 -0.95073 + 7 ALA 7 ALA 9 -1.46564 + 8 ALA 8 ALA 10 -0.51226 + 9 ALA 14 ALA 16 -0.52298 + 10 ALA 15 ALA 17 -0.99253 + 11 ALA 18 ALA 20 -1.24040 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7139028882108 + VDW energy between peptide-group centers: -15.4773958432416 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.61235 + 2 ALA 5 ALA 7 -1.26112 + 3 ALA 5 ALA 8 -0.55534 + 4 ALA 6 ALA 8 -1.33839 + 5 ALA 6 ALA 9 -0.50054 + 6 ALA 7 ALA 9 -1.37803 + 7 ALA 8 ALA 10 -0.74131 + 8 ALA 14 ALA 16 -0.76920 + 9 ALA 15 ALA 17 -1.21315 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.61235 + 2 ALA 5 ALA 7 -1.26112 + 3 ALA 5 ALA 8 -0.55534 + 4 ALA 6 ALA 8 -1.33839 + 5 ALA 6 ALA 9 -0.50054 + 6 ALA 7 ALA 9 -1.37803 + 7 ALA 8 ALA 10 -0.74131 + 8 ALA 14 ALA 16 -0.76920 + 9 ALA 15 ALA 17 -1.21315 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.56495180494730 + VDW energy between peptide-group centers: -16.8944471280548 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.81277 + 2 ALA 5 ALA 7 -0.88217 + 3 ALA 6 ALA 8 -1.01440 + 4 ALA 7 ALA 9 -0.80881 + 5 ALA 8 ALA 10 -0.65964 + 6 ALA 14 ALA 16 -0.63530 + 7 ALA 15 ALA 17 -0.98281 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.81277 + 2 ALA 5 ALA 7 -0.88217 + 3 ALA 6 ALA 8 -1.01440 + 4 ALA 7 ALA 9 -0.80881 + 5 ALA 8 ALA 10 -0.65964 + 6 ALA 14 ALA 16 -0.63530 + 7 ALA 15 ALA 17 -0.98281 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5825698421804 + VDW energy between peptide-group centers: -17.4398791741423 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.51486 + 2 ALA 4 ALA 6 -1.07346 + 3 ALA 4 ALA 7 -0.39973 + 4 ALA 5 ALA 7 -1.16052 + 5 ALA 5 ALA 8 -0.36355 + 6 ALA 6 ALA 8 -1.11585 + 7 ALA 7 ALA 9 -1.05273 + 8 ALA 8 ALA 10 -0.55771 + 9 ALA 14 ALA 16 -1.06809 + 10 ALA 14 ALA 17 -0.30529 + 11 ALA 15 ALA 17 -1.16238 + 12 ALA 16 ALA 18 -0.86045 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.51486 + 2 ALA 4 ALA 6 -1.07346 + 3 ALA 4 ALA 7 -0.39973 + 4 ALA 5 ALA 7 -1.16052 + 5 ALA 5 ALA 8 -0.36355 + 6 ALA 6 ALA 8 -1.11585 + 7 ALA 7 ALA 9 -1.05273 + 8 ALA 8 ALA 10 -0.55771 + 9 ALA 14 ALA 16 -1.06809 + 10 ALA 14 ALA 17 -0.30529 + 11 ALA 15 ALA 17 -1.16238 + 12 ALA 16 ALA 18 -0.86045 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5206121132747 + VDW energy between peptide-group centers: -17.6811035177758 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.98105 + 2 ALA 3 ALA 6 -0.48157 + 3 ALA 4 ALA 6 -1.25528 + 4 ALA 4 ALA 7 -0.93463 + 5 ALA 5 ALA 7 -1.80102 + 6 ALA 5 ALA 8 -0.83537 + 7 ALA 6 ALA 8 -1.35797 + 8 ALA 6 ALA 9 -0.42169 + 9 ALA 7 ALA 9 -1.04055 + 10 ALA 8 ALA 10 -0.62077 + 11 ALA 14 ALA 16 -0.59505 + 12 ALA 15 ALA 17 -1.33006 + 13 ALA 15 ALA 18 -0.62785 + 14 ALA 16 ALA 18 -1.12314 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.98105 + 2 ALA 3 ALA 6 -0.48157 + 3 ALA 4 ALA 6 -1.25528 + 4 ALA 4 ALA 7 -0.93463 + 5 ALA 5 ALA 7 -1.80102 + 6 ALA 5 ALA 8 -0.83537 + 7 ALA 6 ALA 8 -1.35797 + 8 ALA 6 ALA 9 -0.42169 + 9 ALA 7 ALA 9 -1.04055 + 10 ALA 8 ALA 10 -0.62077 + 11 ALA 14 ALA 16 -0.59505 + 12 ALA 15 ALA 17 -1.33006 + 13 ALA 15 ALA 18 -0.62785 + 14 ALA 16 ALA 18 -1.12314 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 1930.13 +Momenta zeroed out, time 1930.13 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.2384606581985 + VDW energy between peptide-group centers: -18.0279056232498 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.40851 + 2 ALA 3 ALA 6 -0.84871 + 3 ALA 4 ALA 6 -1.25422 + 4 ALA 4 ALA 7 -0.49640 + 5 ALA 5 ALA 7 -1.09474 + 6 ALA 5 ALA 8 -0.63193 + 7 ALA 6 ALA 8 -1.52756 + 8 ALA 6 ALA 9 -1.11499 + 9 ALA 7 ALA 9 -1.52682 + 10 ALA 7 ALA 10 -0.69595 + 11 ALA 8 ALA 10 -1.13249 + 12 ALA 14 ALA 16 -0.55727 + 13 ALA 15 ALA 17 -1.23404 + 14 ALA 15 ALA 18 -0.53143 + 15 ALA 16 ALA 18 -1.46986 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.40851 + 2 ALA 3 ALA 6 -0.84871 + 3 ALA 4 ALA 6 -1.25422 + 4 ALA 4 ALA 7 -0.49640 + 5 ALA 5 ALA 7 -1.09474 + 6 ALA 5 ALA 8 -0.63193 + 7 ALA 6 ALA 8 -1.52756 + 8 ALA 6 ALA 9 -1.11499 + 9 ALA 7 ALA 9 -1.52682 + 10 ALA 7 ALA 10 -0.69595 + 11 ALA 8 ALA 10 -1.13249 + 12 ALA 14 ALA 16 -0.55727 + 13 ALA 15 ALA 17 -1.23404 + 14 ALA 15 ALA 18 -0.53143 + 15 ALA 16 ALA 18 -1.46986 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.6363184828809 + VDW energy between peptide-group centers: -19.0013327201286 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60363 + 2 ALA 2 ALA 5 -0.31812 + 3 ALA 3 ALA 5 -1.77870 + 4 ALA 3 ALA 6 -0.82077 + 5 ALA 4 ALA 6 -1.24349 + 6 ALA 4 ALA 7 -0.39636 + 7 ALA 5 ALA 7 -1.22372 + 8 ALA 6 ALA 8 -0.81616 + 9 ALA 6 ALA 9 -0.44793 + 10 ALA 7 ALA 9 -1.43698 + 11 ALA 7 ALA 10 -0.53379 + 12 ALA 8 ALA 10 -0.84685 + 13 ALA 15 ALA 17 -0.94052 + 14 ALA 16 ALA 18 -0.76953 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60363 + 2 ALA 2 ALA 5 -0.31812 + 3 ALA 3 ALA 5 -1.77870 + 4 ALA 3 ALA 6 -0.82077 + 5 ALA 4 ALA 6 -1.24349 + 6 ALA 4 ALA 7 -0.39636 + 7 ALA 5 ALA 7 -1.22372 + 8 ALA 6 ALA 8 -0.81616 + 9 ALA 6 ALA 9 -0.44793 + 10 ALA 7 ALA 9 -1.43698 + 11 ALA 7 ALA 10 -0.53379 + 12 ALA 8 ALA 10 -0.84685 + 13 ALA 15 ALA 17 -0.94052 + 14 ALA 16 ALA 18 -0.76953 +Helix 1 1 8 + UNRES seq: + helix 2 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9597624029562 + VDW energy between peptide-group centers: -18.5908526445223 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.95987 + 2 ALA 3 ALA 5 -0.81049 + 3 ALA 3 ALA 6 -0.39471 + 4 ALA 4 ALA 6 -1.27557 + 5 ALA 4 ALA 7 -0.39877 + 6 ALA 5 ALA 7 -0.85118 + 7 ALA 6 ALA 8 -0.98855 + 8 ALA 6 ALA 9 -0.32009 + 9 ALA 7 ALA 9 -1.40237 + 10 ALA 8 ALA 10 -0.79121 + 11 ALA 15 ALA 17 -1.32293 + 12 ALA 16 ALA 18 -0.75926 + 13 ALA 18 ALA 20 -0.52262 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.95987 + 2 ALA 3 ALA 5 -0.81049 + 3 ALA 3 ALA 6 -0.39471 + 4 ALA 4 ALA 6 -1.27557 + 5 ALA 4 ALA 7 -0.39877 + 6 ALA 5 ALA 7 -0.85118 + 7 ALA 6 ALA 8 -0.98855 + 8 ALA 6 ALA 9 -0.32009 + 9 ALA 7 ALA 9 -1.40237 + 10 ALA 8 ALA 10 -0.79121 + 11 ALA 15 ALA 17 -1.32293 + 12 ALA 16 ALA 18 -0.75926 + 13 ALA 18 ALA 20 -0.52262 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 10 D 12 + 16 ALA 10 ALA 13 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7197786369872 + VDW energy between peptide-group centers: -16.8122137700516 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.60831 + 2 ALA 4 ALA 6 -1.38516 + 3 ALA 4 ALA 7 -0.89673 + 4 ALA 5 ALA 7 -1.81874 + 5 ALA 5 ALA 8 -0.33419 + 6 ALA 6 ALA 8 -0.72357 + 7 ALA 7 ALA 9 -1.05968 + 8 ALA 8 ALA 10 -0.53151 + 9 ALA 15 ALA 17 -0.69049 + 10 ALA 16 ALA 18 -0.82451 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.60831 + 2 ALA 4 ALA 6 -1.38516 + 3 ALA 4 ALA 7 -0.89673 + 4 ALA 5 ALA 7 -1.81874 + 5 ALA 5 ALA 8 -0.33419 + 6 ALA 6 ALA 8 -0.72357 + 7 ALA 7 ALA 9 -1.05968 + 8 ALA 8 ALA 10 -0.53151 + 9 ALA 15 ALA 17 -0.69049 + 10 ALA 16 ALA 18 -0.82451 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 10 ALA 13 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9788313209954 + VDW energy between peptide-group centers: -18.5293294513150 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50751 + 2 ALA 3 ALA 5 -0.63284 + 3 ALA 4 ALA 6 -1.43287 + 4 ALA 4 ALA 7 -0.55469 + 5 ALA 5 ALA 7 -0.99379 + 6 ALA 5 ALA 8 -0.49830 + 7 ALA 6 ALA 8 -1.29025 + 8 ALA 6 ALA 9 -0.33953 + 9 ALA 7 ALA 9 -0.89697 + 10 ALA 8 ALA 10 -1.27287 + 11 ALA 14 ALA 16 -0.50401 + 12 ALA 15 ALA 17 -0.60076 + 13 ALA 16 ALA 18 -0.61309 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50751 + 2 ALA 3 ALA 5 -0.63284 + 3 ALA 4 ALA 6 -1.43287 + 4 ALA 4 ALA 7 -0.55469 + 5 ALA 5 ALA 7 -0.99379 + 6 ALA 5 ALA 8 -0.49830 + 7 ALA 6 ALA 8 -1.29025 + 8 ALA 6 ALA 9 -0.33953 + 9 ALA 7 ALA 9 -0.89697 + 10 ALA 8 ALA 10 -1.27287 + 11 ALA 14 ALA 16 -0.50401 + 12 ALA 15 ALA 17 -0.60076 + 13 ALA 16 ALA 18 -0.61309 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3764204441923 + VDW energy between peptide-group centers: -16.9765645071233 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.95858 + 2 ALA 4 ALA 6 -0.88479 + 3 ALA 4 ALA 7 -0.50928 + 4 ALA 5 ALA 7 -1.69420 + 5 ALA 5 ALA 8 -0.67804 + 6 ALA 6 ALA 8 -1.06548 + 7 ALA 6 ALA 9 -0.70488 + 8 ALA 7 ALA 9 -1.69168 + 9 ALA 7 ALA 10 -0.35327 + 10 ALA 8 ALA 10 -0.59657 + 11 ALA 15 ALA 17 -1.41889 + 12 ALA 15 ALA 18 -0.40407 + 13 ALA 16 ALA 18 -1.13679 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.95858 + 2 ALA 4 ALA 6 -0.88479 + 3 ALA 4 ALA 7 -0.50928 + 4 ALA 5 ALA 7 -1.69420 + 5 ALA 5 ALA 8 -0.67804 + 6 ALA 6 ALA 8 -1.06548 + 7 ALA 6 ALA 9 -0.70488 + 8 ALA 7 ALA 9 -1.69168 + 9 ALA 7 ALA 10 -0.35327 + 10 ALA 8 ALA 10 -0.59657 + 11 ALA 15 ALA 17 -1.41889 + 12 ALA 15 ALA 18 -0.40407 + 13 ALA 16 ALA 18 -1.13679 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5190956053408 + VDW energy between peptide-group centers: -19.4784916533041 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.63021 + 2 ALA 3 ALA 6 -0.67817 + 3 ALA 4 ALA 6 -0.93896 + 4 ALA 4 ALA 7 -0.44016 + 5 ALA 5 ALA 7 -1.32181 + 6 ALA 5 ALA 8 -0.55964 + 7 ALA 6 ALA 8 -1.19991 + 8 ALA 6 ALA 9 -0.65026 + 9 ALA 7 ALA 9 -1.44307 + 10 ALA 7 ALA 10 -0.41203 + 11 ALA 8 ALA 10 -0.85637 + 12 ALA 15 ALA 17 -0.69326 + 13 ALA 15 ALA 18 -0.35215 + 14 ALA 16 ALA 18 -1.10248 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.63021 + 2 ALA 3 ALA 6 -0.67817 + 3 ALA 4 ALA 6 -0.93896 + 4 ALA 4 ALA 7 -0.44016 + 5 ALA 5 ALA 7 -1.32181 + 6 ALA 5 ALA 8 -0.55964 + 7 ALA 6 ALA 8 -1.19991 + 8 ALA 6 ALA 9 -0.65026 + 9 ALA 7 ALA 9 -1.44307 + 10 ALA 7 ALA 10 -0.41203 + 11 ALA 8 ALA 10 -0.85637 + 12 ALA 15 ALA 17 -0.69326 + 13 ALA 15 ALA 18 -0.35215 + 14 ALA 16 ALA 18 -1.10248 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0735533061350 + VDW energy between peptide-group centers: -22.0420592755735 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54435 + 2 ALA 3 ALA 5 -1.19732 + 3 ALA 3 ALA 6 -0.58548 + 4 ALA 4 ALA 6 -1.16090 + 5 ALA 4 ALA 7 -0.35792 + 6 ALA 5 ALA 7 -0.96503 + 7 ALA 6 ALA 8 -1.02210 + 8 ALA 6 ALA 9 -0.52288 + 9 ALA 7 ALA 9 -1.27908 + 10 ALA 8 ALA 10 -0.78280 + 11 ALA 14 ALA 16 -0.50268 + 12 ALA 15 ALA 17 -1.30051 + 13 ALA 15 ALA 18 -0.44959 + 14 ALA 16 ALA 18 -0.88644 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54435 + 2 ALA 3 ALA 5 -1.19732 + 3 ALA 3 ALA 6 -0.58548 + 4 ALA 4 ALA 6 -1.16090 + 5 ALA 4 ALA 7 -0.35792 + 6 ALA 5 ALA 7 -0.96503 + 7 ALA 6 ALA 8 -1.02210 + 8 ALA 6 ALA 9 -0.52288 + 9 ALA 7 ALA 9 -1.27908 + 10 ALA 8 ALA 10 -0.78280 + 11 ALA 14 ALA 16 -0.50268 + 12 ALA 15 ALA 17 -1.30051 + 13 ALA 15 ALA 18 -0.44959 + 14 ALA 16 ALA 18 -0.88644 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 10 ALA 13 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9946795451884 + VDW energy between peptide-group centers: -17.7731191736106 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73101 + 2 ALA 3 ALA 5 -1.29110 + 3 ALA 3 ALA 6 -0.39471 + 4 ALA 4 ALA 6 -1.41669 + 5 ALA 4 ALA 7 -0.46045 + 6 ALA 5 ALA 7 -1.32398 + 7 ALA 5 ALA 8 -0.57448 + 8 ALA 6 ALA 8 -1.37851 + 9 ALA 6 ALA 9 -0.63840 + 10 ALA 7 ALA 9 -1.24369 + 11 ALA 8 ALA 10 -0.77259 + 12 ALA 15 ALA 17 -1.23656 + 13 ALA 16 ALA 18 -0.74932 + 14 ALA 18 ALA 20 -1.73624 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73101 + 2 ALA 3 ALA 5 -1.29110 + 3 ALA 3 ALA 6 -0.39471 + 4 ALA 4 ALA 6 -1.41669 + 5 ALA 4 ALA 7 -0.46045 + 6 ALA 5 ALA 7 -1.32398 + 7 ALA 5 ALA 8 -0.57448 + 8 ALA 6 ALA 8 -1.37851 + 9 ALA 6 ALA 9 -0.63840 + 10 ALA 7 ALA 9 -1.24369 + 11 ALA 8 ALA 10 -0.77259 + 12 ALA 15 ALA 17 -1.23656 + 13 ALA 16 ALA 18 -0.74932 + 14 ALA 18 ALA 20 -1.73624 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.1582052534896 + VDW energy between peptide-group centers: -17.6677839234727 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53838 + 2 ALA 3 ALA 5 -1.09569 + 3 ALA 3 ALA 6 -0.36313 + 4 ALA 4 ALA 6 -1.14917 + 5 ALA 4 ALA 7 -0.64948 + 6 ALA 5 ALA 7 -1.62676 + 7 ALA 5 ALA 8 -1.01895 + 8 ALA 6 ALA 8 -1.45083 + 9 ALA 6 ALA 9 -0.39807 + 10 ALA 7 ALA 9 -0.85674 + 11 ALA 8 ALA 10 -0.60101 + 12 ALA 14 ALA 16 -0.67381 + 13 ALA 15 ALA 17 -1.95280 + 14 ALA 19 ALA 21 -0.94372 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53838 + 2 ALA 3 ALA 5 -1.09569 + 3 ALA 3 ALA 6 -0.36313 + 4 ALA 4 ALA 6 -1.14917 + 5 ALA 4 ALA 7 -0.64948 + 6 ALA 5 ALA 7 -1.62676 + 7 ALA 5 ALA 8 -1.01895 + 8 ALA 6 ALA 8 -1.45083 + 9 ALA 6 ALA 9 -0.39807 + 10 ALA 7 ALA 9 -0.85674 + 11 ALA 8 ALA 10 -0.60101 + 12 ALA 14 ALA 16 -0.67381 + 13 ALA 15 ALA 17 -1.95280 + 14 ALA 19 ALA 21 -0.94372 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 2020.55 +Momenta zeroed out, time 2020.55 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1707294512273 + VDW energy between peptide-group centers: -21.7766360947636 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58500 + 2 ALA 3 ALA 5 -1.20842 + 3 ALA 3 ALA 6 -0.65815 + 4 ALA 4 ALA 6 -1.39742 + 5 ALA 4 ALA 7 -0.82745 + 6 ALA 5 ALA 7 -1.39130 + 7 ALA 5 ALA 8 -0.58356 + 8 ALA 6 ALA 8 -1.05791 + 9 ALA 7 ALA 9 -0.91583 + 10 ALA 8 ALA 10 -0.56536 + 11 ALA 14 ALA 16 -0.75045 + 12 ALA 14 ALA 17 -0.47730 + 13 ALA 15 ALA 17 -1.32970 + 14 ALA 16 ALA 18 -0.52552 + 15 ALA 19 ALA 21 -0.57126 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58500 + 2 ALA 3 ALA 5 -1.20842 + 3 ALA 3 ALA 6 -0.65815 + 4 ALA 4 ALA 6 -1.39742 + 5 ALA 4 ALA 7 -0.82745 + 6 ALA 5 ALA 7 -1.39130 + 7 ALA 5 ALA 8 -0.58356 + 8 ALA 6 ALA 8 -1.05791 + 9 ALA 7 ALA 9 -0.91583 + 10 ALA 8 ALA 10 -0.56536 + 11 ALA 14 ALA 16 -0.75045 + 12 ALA 14 ALA 17 -0.47730 + 13 ALA 15 ALA 17 -1.32970 + 14 ALA 16 ALA 18 -0.52552 + 15 ALA 19 ALA 21 -0.57126 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5689202332487 + VDW energy between peptide-group centers: -21.1124070653915 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59700 + 2 ALA 3 ALA 5 -1.05529 + 3 ALA 3 ALA 6 -0.40338 + 4 ALA 4 ALA 6 -1.08291 + 5 ALA 4 ALA 7 -0.53288 + 6 ALA 5 ALA 7 -1.26451 + 7 ALA 5 ALA 8 -0.50780 + 8 ALA 6 ALA 8 -1.11418 + 9 ALA 6 ALA 9 -0.35608 + 10 ALA 7 ALA 9 -1.12454 + 11 ALA 8 ALA 10 -0.76050 + 12 ALA 14 ALA 16 -0.52036 + 13 ALA 15 ALA 17 -1.35656 + 14 ALA 15 ALA 18 -0.40994 + 15 ALA 16 ALA 18 -1.05024 + 16 ALA 18 ALA 20 -1.22891 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59700 + 2 ALA 3 ALA 5 -1.05529 + 3 ALA 3 ALA 6 -0.40338 + 4 ALA 4 ALA 6 -1.08291 + 5 ALA 4 ALA 7 -0.53288 + 6 ALA 5 ALA 7 -1.26451 + 7 ALA 5 ALA 8 -0.50780 + 8 ALA 6 ALA 8 -1.11418 + 9 ALA 6 ALA 9 -0.35608 + 10 ALA 7 ALA 9 -1.12454 + 11 ALA 8 ALA 10 -0.76050 + 12 ALA 14 ALA 16 -0.52036 + 13 ALA 15 ALA 17 -1.35656 + 14 ALA 15 ALA 18 -0.40994 + 15 ALA 16 ALA 18 -1.05024 + 16 ALA 18 ALA 20 -1.22891 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1282484571000 + VDW energy between peptide-group centers: -20.6698434601803 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.39410 + 2 ALA 3 ALA 6 -0.42092 + 3 ALA 4 ALA 6 -0.91133 + 4 ALA 4 ALA 7 -0.42000 + 5 ALA 5 ALA 7 -1.50559 + 6 ALA 5 ALA 8 -0.45329 + 7 ALA 6 ALA 8 -0.92176 + 8 ALA 6 ALA 9 -0.42245 + 9 ALA 7 ALA 9 -1.43693 + 10 ALA 7 ALA 10 -0.55976 + 11 ALA 8 ALA 10 -1.17729 + 12 ALA 14 ALA 16 -0.51162 + 13 ALA 15 ALA 17 -1.25116 + 14 ALA 15 ALA 18 -0.62314 + 15 ALA 16 ALA 18 -1.47745 + 16 ALA 18 ALA 20 -1.01199 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.39410 + 2 ALA 3 ALA 6 -0.42092 + 3 ALA 4 ALA 6 -0.91133 + 4 ALA 4 ALA 7 -0.42000 + 5 ALA 5 ALA 7 -1.50559 + 6 ALA 5 ALA 8 -0.45329 + 7 ALA 6 ALA 8 -0.92176 + 8 ALA 6 ALA 9 -0.42245 + 9 ALA 7 ALA 9 -1.43693 + 10 ALA 7 ALA 10 -0.55976 + 11 ALA 8 ALA 10 -1.17729 + 12 ALA 14 ALA 16 -0.51162 + 13 ALA 15 ALA 17 -1.25116 + 14 ALA 15 ALA 18 -0.62314 + 15 ALA 16 ALA 18 -1.47745 + 16 ALA 18 ALA 20 -1.01199 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9060619057412 + VDW energy between peptide-group centers: -20.8133521131956 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55319 + 2 ALA 3 ALA 5 -1.54815 + 3 ALA 3 ALA 6 -0.82174 + 4 ALA 4 ALA 6 -1.60723 + 5 ALA 4 ALA 7 -0.56096 + 6 ALA 5 ALA 7 -1.10096 + 7 ALA 5 ALA 8 -0.44995 + 8 ALA 6 ALA 8 -1.25526 + 9 ALA 6 ALA 9 -0.55918 + 10 ALA 7 ALA 9 -1.22734 + 11 ALA 7 ALA 10 -0.47449 + 12 ALA 8 ALA 10 -1.09752 + 13 ALA 15 ALA 17 -1.18835 + 14 ALA 15 ALA 18 -0.47482 + 15 ALA 16 ALA 18 -0.88143 + 16 ALA 18 ALA 20 -0.71878 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55319 + 2 ALA 3 ALA 5 -1.54815 + 3 ALA 3 ALA 6 -0.82174 + 4 ALA 4 ALA 6 -1.60723 + 5 ALA 4 ALA 7 -0.56096 + 6 ALA 5 ALA 7 -1.10096 + 7 ALA 5 ALA 8 -0.44995 + 8 ALA 6 ALA 8 -1.25526 + 9 ALA 6 ALA 9 -0.55918 + 10 ALA 7 ALA 9 -1.22734 + 11 ALA 7 ALA 10 -0.47449 + 12 ALA 8 ALA 10 -1.09752 + 13 ALA 15 ALA 17 -1.18835 + 14 ALA 15 ALA 18 -0.47482 + 15 ALA 16 ALA 18 -0.88143 + 16 ALA 18 ALA 20 -0.71878 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6964875817004 + VDW energy between peptide-group centers: -19.4513012320361 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.38410 + 2 ALA 3 ALA 6 -0.67458 + 3 ALA 4 ALA 6 -1.20952 + 4 ALA 4 ALA 7 -0.63126 + 5 ALA 5 ALA 7 -1.32811 + 6 ALA 5 ALA 8 -0.58867 + 7 ALA 6 ALA 8 -1.19512 + 8 ALA 6 ALA 9 -0.66569 + 9 ALA 7 ALA 9 -1.43769 + 10 ALA 15 ALA 17 -1.65208 + 11 ALA 16 ALA 18 -0.84081 + 12 ALA 18 ALA 20 -1.27190 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.38410 + 2 ALA 3 ALA 6 -0.67458 + 3 ALA 4 ALA 6 -1.20952 + 4 ALA 4 ALA 7 -0.63126 + 5 ALA 5 ALA 7 -1.32811 + 6 ALA 5 ALA 8 -0.58867 + 7 ALA 6 ALA 8 -1.19512 + 8 ALA 6 ALA 9 -0.66569 + 9 ALA 7 ALA 9 -1.43769 + 10 ALA 15 ALA 17 -1.65208 + 11 ALA 16 ALA 18 -0.84081 + 12 ALA 18 ALA 20 -1.27190 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 17 ALA 19 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.3197255084752 + VDW energy between peptide-group centers: -20.7838765226328 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.38929 + 2 ALA 3 ALA 6 -0.69561 + 3 ALA 4 ALA 6 -1.28376 + 4 ALA 4 ALA 7 -0.58414 + 5 ALA 5 ALA 7 -1.11945 + 6 ALA 5 ALA 8 -0.80812 + 7 ALA 6 ALA 8 -1.59261 + 8 ALA 6 ALA 9 -0.82976 + 9 ALA 7 ALA 9 -1.20986 + 10 ALA 8 ALA 10 -0.53672 + 11 ALA 15 ALA 17 -1.26503 + 12 ALA 16 ALA 18 -0.54216 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.38929 + 2 ALA 3 ALA 6 -0.69561 + 3 ALA 4 ALA 6 -1.28376 + 4 ALA 4 ALA 7 -0.58414 + 5 ALA 5 ALA 7 -1.11945 + 6 ALA 5 ALA 8 -0.80812 + 7 ALA 6 ALA 8 -1.59261 + 8 ALA 6 ALA 9 -0.82976 + 9 ALA 7 ALA 9 -1.20986 + 10 ALA 8 ALA 10 -0.53672 + 11 ALA 15 ALA 17 -1.26503 + 12 ALA 16 ALA 18 -0.54216 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 9 ALA 13 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.7995088606230 + VDW energy between peptide-group centers: -18.9177188197612 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.48978 + 2 ALA 3 ALA 6 -0.60856 + 3 ALA 4 ALA 6 -1.15732 + 4 ALA 4 ALA 7 -0.64462 + 5 ALA 5 ALA 7 -1.59607 + 6 ALA 5 ALA 8 -0.70589 + 7 ALA 6 ALA 8 -1.16185 + 8 ALA 6 ALA 9 -0.42941 + 9 ALA 7 ALA 9 -0.97705 + 10 ALA 14 ALA 16 -0.65956 + 11 ALA 15 ALA 17 -1.17830 + 12 ALA 16 ALA 18 -0.59351 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.48978 + 2 ALA 3 ALA 6 -0.60856 + 3 ALA 4 ALA 6 -1.15732 + 4 ALA 4 ALA 7 -0.64462 + 5 ALA 5 ALA 7 -1.59607 + 6 ALA 5 ALA 8 -0.70589 + 7 ALA 6 ALA 8 -1.16185 + 8 ALA 6 ALA 9 -0.42941 + 9 ALA 7 ALA 9 -0.97705 + 10 ALA 14 ALA 16 -0.65956 + 11 ALA 15 ALA 17 -1.17830 + 12 ALA 16 ALA 18 -0.59351 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 17 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8191387540855 + VDW energy between peptide-group centers: -19.0192674372552 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.03769 + 2 ALA 3 ALA 6 -0.38926 + 3 ALA 4 ALA 6 -1.15826 + 4 ALA 4 ALA 7 -0.48548 + 5 ALA 5 ALA 7 -1.17303 + 6 ALA 5 ALA 8 -0.43130 + 7 ALA 6 ALA 8 -1.20402 + 8 ALA 6 ALA 9 -0.32601 + 9 ALA 7 ALA 9 -1.14911 + 10 ALA 14 ALA 16 -0.82518 + 11 ALA 15 ALA 17 -0.89653 + 12 ALA 16 ALA 18 -1.28132 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.03769 + 2 ALA 3 ALA 6 -0.38926 + 3 ALA 4 ALA 6 -1.15826 + 4 ALA 4 ALA 7 -0.48548 + 5 ALA 5 ALA 7 -1.17303 + 6 ALA 5 ALA 8 -0.43130 + 7 ALA 6 ALA 8 -1.20402 + 8 ALA 6 ALA 9 -0.32601 + 9 ALA 7 ALA 9 -1.14911 + 10 ALA 14 ALA 16 -0.82518 + 11 ALA 15 ALA 17 -0.89653 + 12 ALA 16 ALA 18 -1.28132 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 17 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1196271234827 + VDW energy between peptide-group centers: -19.2128485323719 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.97424 + 2 ALA 3 ALA 6 -0.40512 + 3 ALA 4 ALA 6 -1.42127 + 4 ALA 4 ALA 7 -0.64485 + 5 ALA 5 ALA 7 -1.40711 + 6 ALA 5 ALA 8 -0.59923 + 7 ALA 6 ALA 8 -1.52849 + 8 ALA 6 ALA 9 -0.50622 + 9 ALA 7 ALA 9 -1.20841 + 10 ALA 8 ALA 10 -0.59007 + 11 ALA 14 ALA 16 -0.79471 + 12 ALA 16 ALA 18 -1.15128 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.97424 + 2 ALA 3 ALA 6 -0.40512 + 3 ALA 4 ALA 6 -1.42127 + 4 ALA 4 ALA 7 -0.64485 + 5 ALA 5 ALA 7 -1.40711 + 6 ALA 5 ALA 8 -0.59923 + 7 ALA 6 ALA 8 -1.52849 + 8 ALA 6 ALA 9 -0.50622 + 9 ALA 7 ALA 9 -1.20841 + 10 ALA 8 ALA 10 -0.59007 + 11 ALA 14 ALA 16 -0.79471 + 12 ALA 16 ALA 18 -1.15128 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0453094893896 + VDW energy between peptide-group centers: -22.9115611782974 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.01879 + 2 ALA 3 ALA 6 -0.36559 + 3 ALA 4 ALA 6 -1.37623 + 4 ALA 4 ALA 7 -0.61596 + 5 ALA 5 ALA 7 -1.11416 + 6 ALA 5 ALA 8 -0.69084 + 7 ALA 6 ALA 8 -1.38903 + 8 ALA 6 ALA 9 -0.60938 + 9 ALA 7 ALA 9 -1.12562 + 10 ALA 8 ALA 10 -0.56074 + 11 ALA 14 ALA 16 -0.81343 + 12 ALA 15 ALA 17 -0.56602 + 13 ALA 16 ALA 18 -0.80672 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.01879 + 2 ALA 3 ALA 6 -0.36559 + 3 ALA 4 ALA 6 -1.37623 + 4 ALA 4 ALA 7 -0.61596 + 5 ALA 5 ALA 7 -1.11416 + 6 ALA 5 ALA 8 -0.69084 + 7 ALA 6 ALA 8 -1.38903 + 8 ALA 6 ALA 9 -0.60938 + 9 ALA 7 ALA 9 -1.12562 + 10 ALA 8 ALA 10 -0.56074 + 11 ALA 14 ALA 16 -0.81343 + 12 ALA 15 ALA 17 -0.56602 + 13 ALA 16 ALA 18 -0.80672 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 2100.68 +Momenta zeroed out, time 2100.68 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8679254499204 + VDW energy between peptide-group centers: -16.6429724651631 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.66813 + 2 ALA 3 ALA 5 -1.86577 + 3 ALA 3 ALA 6 -0.42744 + 4 ALA 4 ALA 6 -1.08512 + 5 ALA 4 ALA 7 -0.63192 + 6 ALA 5 ALA 7 -1.60957 + 7 ALA 5 ALA 8 -1.02134 + 8 ALA 6 ALA 8 -1.58237 + 9 ALA 6 ALA 9 -0.73580 + 10 ALA 7 ALA 9 -1.20990 + 11 ALA 9 ALA 13 -0.33832 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.66813 + 2 ALA 3 ALA 5 -1.86577 + 3 ALA 3 ALA 6 -0.42744 + 4 ALA 4 ALA 6 -1.08512 + 5 ALA 4 ALA 7 -0.63192 + 6 ALA 5 ALA 7 -1.60957 + 7 ALA 5 ALA 8 -1.02134 + 8 ALA 6 ALA 8 -1.58237 + 9 ALA 6 ALA 9 -0.73580 + 10 ALA 7 ALA 9 -1.20990 + 11 ALA 9 ALA 13 -0.33832 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.6782161149137 + VDW energy between peptide-group centers: -20.8436518869302 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73264 + 2 ALA 3 ALA 5 -1.01180 + 3 ALA 4 ALA 6 -1.18675 + 4 ALA 4 ALA 7 -0.45135 + 5 ALA 5 ALA 7 -1.36206 + 6 ALA 5 ALA 8 -0.78233 + 7 ALA 6 ALA 8 -1.36637 + 8 ALA 6 ALA 9 -0.56544 + 9 ALA 7 ALA 9 -0.97188 + 10 ALA 14 ALA 16 -0.51119 + 11 ALA 15 ALA 17 -0.67800 + 12 ALA 16 ALA 18 -1.18254 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73264 + 2 ALA 3 ALA 5 -1.01180 + 3 ALA 4 ALA 6 -1.18675 + 4 ALA 4 ALA 7 -0.45135 + 5 ALA 5 ALA 7 -1.36206 + 6 ALA 5 ALA 8 -0.78233 + 7 ALA 6 ALA 8 -1.36637 + 8 ALA 6 ALA 9 -0.56544 + 9 ALA 7 ALA 9 -0.97188 + 10 ALA 14 ALA 16 -0.51119 + 11 ALA 15 ALA 17 -0.67800 + 12 ALA 16 ALA 18 -1.18254 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 17 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4603271203364 + VDW energy between peptide-group centers: -19.7041511637994 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75691 + 2 ALA 3 ALA 5 -0.99541 + 3 ALA 3 ALA 6 -0.33424 + 4 ALA 4 ALA 6 -1.28657 + 5 ALA 4 ALA 7 -0.45617 + 6 ALA 5 ALA 7 -1.10464 + 7 ALA 5 ALA 8 -0.52662 + 8 ALA 6 ALA 8 -1.47355 + 9 ALA 6 ALA 9 -0.30812 + 10 ALA 7 ALA 9 -0.80225 + 11 ALA 15 ALA 17 -0.73018 + 12 ALA 16 ALA 18 -1.01072 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75691 + 2 ALA 3 ALA 5 -0.99541 + 3 ALA 3 ALA 6 -0.33424 + 4 ALA 4 ALA 6 -1.28657 + 5 ALA 4 ALA 7 -0.45617 + 6 ALA 5 ALA 7 -1.10464 + 7 ALA 5 ALA 8 -0.52662 + 8 ALA 6 ALA 8 -1.47355 + 9 ALA 6 ALA 9 -0.30812 + 10 ALA 7 ALA 9 -0.80225 + 11 ALA 15 ALA 17 -0.73018 + 12 ALA 16 ALA 18 -1.01072 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3773397719922 + VDW energy between peptide-group centers: -19.4448697216208 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.90782 + 2 ALA 2 ALA 5 -0.31675 + 3 ALA 3 ALA 5 -1.15583 + 4 ALA 3 ALA 6 -0.44765 + 5 ALA 4 ALA 6 -1.32148 + 6 ALA 4 ALA 7 -0.48400 + 7 ALA 5 ALA 7 -1.23400 + 8 ALA 5 ALA 8 -0.36037 + 9 ALA 6 ALA 8 -0.88091 + 10 ALA 7 ALA 9 -0.59131 + 11 ALA 14 ALA 16 -0.61777 + 12 ALA 15 ALA 17 -0.94978 + 13 ALA 15 ALA 18 -0.31025 + 14 ALA 16 ALA 18 -0.99772 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.90782 + 2 ALA 2 ALA 5 -0.31675 + 3 ALA 3 ALA 5 -1.15583 + 4 ALA 3 ALA 6 -0.44765 + 5 ALA 4 ALA 6 -1.32148 + 6 ALA 4 ALA 7 -0.48400 + 7 ALA 5 ALA 7 -1.23400 + 8 ALA 5 ALA 8 -0.36037 + 9 ALA 6 ALA 8 -0.88091 + 10 ALA 7 ALA 9 -0.59131 + 11 ALA 14 ALA 16 -0.61777 + 12 ALA 15 ALA 17 -0.94978 + 13 ALA 15 ALA 18 -0.31025 + 14 ALA 16 ALA 18 -0.99772 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.2971261037938 + VDW energy between peptide-group centers: -18.6769615735180 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71375 + 2 ALA 3 ALA 5 -1.41724 + 3 ALA 3 ALA 6 -0.77401 + 4 ALA 4 ALA 6 -1.47822 + 5 ALA 4 ALA 7 -0.84046 + 6 ALA 5 ALA 7 -1.53642 + 7 ALA 5 ALA 8 -0.55428 + 8 ALA 6 ALA 8 -1.04460 + 9 ALA 7 ALA 9 -0.99252 + 10 ALA 14 ALA 16 -0.65891 + 11 ALA 15 ALA 17 -1.00868 + 12 ALA 16 ALA 18 -0.57318 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71375 + 2 ALA 3 ALA 5 -1.41724 + 3 ALA 3 ALA 6 -0.77401 + 4 ALA 4 ALA 6 -1.47822 + 5 ALA 4 ALA 7 -0.84046 + 6 ALA 5 ALA 7 -1.53642 + 7 ALA 5 ALA 8 -0.55428 + 8 ALA 6 ALA 8 -1.04460 + 9 ALA 7 ALA 9 -0.99252 + 10 ALA 14 ALA 16 -0.65891 + 11 ALA 15 ALA 17 -1.00868 + 12 ALA 16 ALA 18 -0.57318 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.9743149479580 + VDW energy between peptide-group centers: -19.3132723885236 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.66484 + 2 ALA 3 ALA 5 -1.13348 + 3 ALA 3 ALA 6 -0.69806 + 4 ALA 4 ALA 6 -1.56114 + 5 ALA 4 ALA 7 -0.71849 + 6 ALA 5 ALA 7 -1.41625 + 7 ALA 5 ALA 8 -0.54535 + 8 ALA 6 ALA 8 -1.24269 + 9 ALA 6 ALA 9 -0.30312 + 10 ALA 7 ALA 9 -0.70580 + 11 ALA 9 ALA 13 -0.32087 + 12 ALA 14 ALA 16 -1.18200 + 13 ALA 14 ALA 17 -0.50269 + 14 ALA 15 ALA 17 -1.36099 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.66484 + 2 ALA 3 ALA 5 -1.13348 + 3 ALA 3 ALA 6 -0.69806 + 4 ALA 4 ALA 6 -1.56114 + 5 ALA 4 ALA 7 -0.71849 + 6 ALA 5 ALA 7 -1.41625 + 7 ALA 5 ALA 8 -0.54535 + 8 ALA 6 ALA 8 -1.24269 + 9 ALA 6 ALA 9 -0.30312 + 10 ALA 7 ALA 9 -0.70580 + 11 ALA 9 ALA 13 -0.32087 + 12 ALA 14 ALA 16 -1.18200 + 13 ALA 14 ALA 17 -0.50269 + 14 ALA 15 ALA 17 -1.36099 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 17 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 17 ALA 19 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0992864432456 + VDW energy between peptide-group centers: -19.2246500589584 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54005 + 2 ALA 3 ALA 5 -1.18063 + 3 ALA 3 ALA 6 -0.43263 + 4 ALA 4 ALA 6 -1.07292 + 5 ALA 4 ALA 7 -0.61404 + 6 ALA 5 ALA 7 -1.59197 + 7 ALA 5 ALA 8 -0.60005 + 8 ALA 6 ALA 8 -1.10900 + 9 ALA 6 ALA 9 -0.77562 + 10 ALA 7 ALA 9 -1.62399 + 11 ALA 8 ALA 10 -0.51758 + 12 ALA 14 ALA 16 -0.85331 + 13 ALA 14 ALA 17 -0.39817 + 14 ALA 15 ALA 17 -1.44999 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54005 + 2 ALA 3 ALA 5 -1.18063 + 3 ALA 3 ALA 6 -0.43263 + 4 ALA 4 ALA 6 -1.07292 + 5 ALA 4 ALA 7 -0.61404 + 6 ALA 5 ALA 7 -1.59197 + 7 ALA 5 ALA 8 -0.60005 + 8 ALA 6 ALA 8 -1.10900 + 9 ALA 6 ALA 9 -0.77562 + 10 ALA 7 ALA 9 -1.62399 + 11 ALA 8 ALA 10 -0.51758 + 12 ALA 14 ALA 16 -0.85331 + 13 ALA 14 ALA 17 -0.39817 + 14 ALA 15 ALA 17 -1.44999 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8897899167004 + VDW energy between peptide-group centers: -19.3459975635407 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.36341 + 2 ALA 3 ALA 6 -0.65331 + 3 ALA 4 ALA 6 -1.48223 + 4 ALA 4 ALA 7 -0.48072 + 5 ALA 5 ALA 7 -1.21982 + 6 ALA 5 ALA 8 -0.46791 + 7 ALA 6 ALA 8 -1.18107 + 8 ALA 6 ALA 9 -0.80095 + 9 ALA 7 ALA 9 -1.44728 + 10 ALA 7 ALA 10 -0.49941 + 11 ALA 8 ALA 10 -0.89337 + 12 ALA 14 ALA 16 -0.83969 + 13 ALA 15 ALA 17 -0.97726 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.36341 + 2 ALA 3 ALA 6 -0.65331 + 3 ALA 4 ALA 6 -1.48223 + 4 ALA 4 ALA 7 -0.48072 + 5 ALA 5 ALA 7 -1.21982 + 6 ALA 5 ALA 8 -0.46791 + 7 ALA 6 ALA 8 -1.18107 + 8 ALA 6 ALA 9 -0.80095 + 9 ALA 7 ALA 9 -1.44728 + 10 ALA 7 ALA 10 -0.49941 + 11 ALA 8 ALA 10 -0.89337 + 12 ALA 14 ALA 16 -0.83969 + 13 ALA 15 ALA 17 -0.97726 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.2378031834684 + VDW energy between peptide-group centers: -18.6746281972032 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54928 + 2 ALA 3 ALA 5 -1.60388 + 3 ALA 3 ALA 6 -1.06627 + 4 ALA 4 ALA 6 -1.42047 + 5 ALA 4 ALA 7 -0.52792 + 6 ALA 5 ALA 7 -1.00652 + 7 ALA 6 ALA 8 -0.88411 + 8 ALA 6 ALA 9 -0.35134 + 9 ALA 7 ALA 9 -1.16136 + 10 ALA 7 ALA 10 -0.34816 + 11 ALA 8 ALA 10 -0.91258 + 12 ALA 14 ALA 16 -0.73510 + 13 ALA 15 ALA 17 -1.29659 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54928 + 2 ALA 3 ALA 5 -1.60388 + 3 ALA 3 ALA 6 -1.06627 + 4 ALA 4 ALA 6 -1.42047 + 5 ALA 4 ALA 7 -0.52792 + 6 ALA 5 ALA 7 -1.00652 + 7 ALA 6 ALA 8 -0.88411 + 8 ALA 6 ALA 9 -0.35134 + 9 ALA 7 ALA 9 -1.16136 + 10 ALA 7 ALA 10 -0.34816 + 11 ALA 8 ALA 10 -0.91258 + 12 ALA 14 ALA 16 -0.73510 + 13 ALA 15 ALA 17 -1.29659 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0210829634473 + VDW energy between peptide-group centers: -19.9531027267901 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50714 + 2 ALA 3 ALA 5 -1.12473 + 3 ALA 3 ALA 6 -0.53589 + 4 ALA 4 ALA 6 -1.26385 + 5 ALA 4 ALA 7 -0.58583 + 6 ALA 5 ALA 7 -1.26612 + 7 ALA 6 ALA 8 -0.62401 + 8 ALA 7 ALA 9 -1.43713 + 9 ALA 7 ALA 10 -0.30739 + 10 ALA 8 ALA 10 -0.75367 + 11 ALA 14 ALA 16 -0.68584 + 12 ALA 15 ALA 17 -1.06202 + 13 ALA 16 ALA 18 -0.61389 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50714 + 2 ALA 3 ALA 5 -1.12473 + 3 ALA 3 ALA 6 -0.53589 + 4 ALA 4 ALA 6 -1.26385 + 5 ALA 4 ALA 7 -0.58583 + 6 ALA 5 ALA 7 -1.26612 + 7 ALA 6 ALA 8 -0.62401 + 8 ALA 7 ALA 9 -1.43713 + 9 ALA 7 ALA 10 -0.30739 + 10 ALA 8 ALA 10 -0.75367 + 11 ALA 14 ALA 16 -0.68584 + 12 ALA 15 ALA 17 -1.06202 + 13 ALA 16 ALA 18 -0.61389 + UNRES seq: +Velocities reset to random values, time 2186.21 +Momenta zeroed out, time 2186.21 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.4274847754473 + VDW energy between peptide-group centers: -17.6902046345419 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53775 + 2 ALA 3 ALA 5 -0.96217 + 3 ALA 3 ALA 6 -0.40818 + 4 ALA 4 ALA 6 -1.47695 + 5 ALA 4 ALA 7 -0.74974 + 6 ALA 5 ALA 7 -1.43354 + 7 ALA 5 ALA 8 -0.49726 + 8 ALA 6 ALA 8 -1.15637 + 9 ALA 6 ALA 9 -0.34591 + 10 ALA 7 ALA 9 -1.06433 + 11 ALA 7 ALA 10 -0.33781 + 12 ALA 8 ALA 10 -1.00555 + 13 ALA 14 ALA 16 -0.79775 + 14 ALA 14 ALA 17 -0.30278 + 15 ALA 15 ALA 17 -1.56619 + 16 ALA 15 ALA 18 -0.35568 + 17 ALA 16 ALA 18 -1.10346 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53775 + 2 ALA 3 ALA 5 -0.96217 + 3 ALA 3 ALA 6 -0.40818 + 4 ALA 4 ALA 6 -1.47695 + 5 ALA 4 ALA 7 -0.74974 + 6 ALA 5 ALA 7 -1.43354 + 7 ALA 5 ALA 8 -0.49726 + 8 ALA 6 ALA 8 -1.15637 + 9 ALA 6 ALA 9 -0.34591 + 10 ALA 7 ALA 9 -1.06433 + 11 ALA 7 ALA 10 -0.33781 + 12 ALA 8 ALA 10 -1.00555 + 13 ALA 14 ALA 16 -0.79775 + 14 ALA 14 ALA 17 -0.30278 + 15 ALA 15 ALA 17 -1.56619 + 16 ALA 15 ALA 18 -0.35568 + 17 ALA 16 ALA 18 -1.10346 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4894922106689 + VDW energy between peptide-group centers: -17.5098538102624 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.55615 + 2 ALA 3 ALA 6 -0.43175 + 3 ALA 4 ALA 6 -1.40488 + 4 ALA 4 ALA 7 -0.61078 + 5 ALA 5 ALA 7 -1.44875 + 6 ALA 5 ALA 8 -0.49356 + 7 ALA 6 ALA 8 -0.84805 + 8 ALA 6 ALA 9 -0.40009 + 9 ALA 7 ALA 9 -1.08756 + 10 ALA 7 ALA 10 -0.32196 + 11 ALA 8 ALA 10 -0.78025 + 12 ALA 14 ALA 16 -0.74665 + 13 ALA 14 ALA 17 -0.30976 + 14 ALA 15 ALA 17 -1.41782 + 15 ALA 16 ALA 18 -0.70556 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.55615 + 2 ALA 3 ALA 6 -0.43175 + 3 ALA 4 ALA 6 -1.40488 + 4 ALA 4 ALA 7 -0.61078 + 5 ALA 5 ALA 7 -1.44875 + 6 ALA 5 ALA 8 -0.49356 + 7 ALA 6 ALA 8 -0.84805 + 8 ALA 6 ALA 9 -0.40009 + 9 ALA 7 ALA 9 -1.08756 + 10 ALA 7 ALA 10 -0.32196 + 11 ALA 8 ALA 10 -0.78025 + 12 ALA 14 ALA 16 -0.74665 + 13 ALA 14 ALA 17 -0.30976 + 14 ALA 15 ALA 17 -1.41782 + 15 ALA 16 ALA 18 -0.70556 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2444134281251 + VDW energy between peptide-group centers: -19.3159175977171 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.41899 + 2 ALA 3 ALA 6 -0.36281 + 3 ALA 4 ALA 6 -1.24107 + 4 ALA 4 ALA 7 -0.47328 + 5 ALA 5 ALA 7 -1.11501 + 6 ALA 5 ALA 8 -0.51858 + 7 ALA 6 ALA 8 -1.10329 + 8 ALA 6 ALA 9 -0.50761 + 9 ALA 7 ALA 9 -1.08807 + 10 ALA 7 ALA 10 -0.31616 + 11 ALA 8 ALA 10 -0.79590 + 12 ALA 14 ALA 16 -0.57595 + 13 ALA 15 ALA 17 -1.00453 + 14 ALA 16 ALA 18 -0.80465 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.41899 + 2 ALA 3 ALA 6 -0.36281 + 3 ALA 4 ALA 6 -1.24107 + 4 ALA 4 ALA 7 -0.47328 + 5 ALA 5 ALA 7 -1.11501 + 6 ALA 5 ALA 8 -0.51858 + 7 ALA 6 ALA 8 -1.10329 + 8 ALA 6 ALA 9 -0.50761 + 9 ALA 7 ALA 9 -1.08807 + 10 ALA 7 ALA 10 -0.31616 + 11 ALA 8 ALA 10 -0.79590 + 12 ALA 14 ALA 16 -0.57595 + 13 ALA 15 ALA 17 -1.00453 + 14 ALA 16 ALA 18 -0.80465 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8506548375289 + VDW energy between peptide-group centers: -18.3852093199865 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.83048 + 2 ALA 3 ALA 6 -0.34157 + 3 ALA 4 ALA 6 -1.09011 + 4 ALA 4 ALA 7 -0.53507 + 5 ALA 5 ALA 7 -1.47719 + 6 ALA 5 ALA 8 -0.64461 + 7 ALA 6 ALA 8 -1.35962 + 8 ALA 6 ALA 9 -0.49361 + 9 ALA 7 ALA 9 -1.06436 + 10 ALA 7 ALA 10 -0.31140 + 11 ALA 8 ALA 10 -0.86373 + 12 ALA 14 ALA 16 -0.51643 + 13 ALA 15 ALA 17 -1.28256 + 14 ALA 16 ALA 18 -0.52261 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.83048 + 2 ALA 3 ALA 6 -0.34157 + 3 ALA 4 ALA 6 -1.09011 + 4 ALA 4 ALA 7 -0.53507 + 5 ALA 5 ALA 7 -1.47719 + 6 ALA 5 ALA 8 -0.64461 + 7 ALA 6 ALA 8 -1.35962 + 8 ALA 6 ALA 9 -0.49361 + 9 ALA 7 ALA 9 -1.06436 + 10 ALA 7 ALA 10 -0.31140 + 11 ALA 8 ALA 10 -0.86373 + 12 ALA 14 ALA 16 -0.51643 + 13 ALA 15 ALA 17 -1.28256 + 14 ALA 16 ALA 18 -0.52261 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 ALA 16 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2839752906766 + VDW energy between peptide-group centers: -20.4961369700026 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.84402 + 2 ALA 3 ALA 6 -0.46184 + 3 ALA 4 ALA 6 -1.39495 + 4 ALA 4 ALA 7 -0.62886 + 5 ALA 5 ALA 7 -0.99840 + 6 ALA 5 ALA 8 -0.42542 + 7 ALA 6 ALA 8 -1.25939 + 8 ALA 6 ALA 9 -0.66626 + 9 ALA 7 ALA 9 -1.27209 + 10 ALA 7 ALA 10 -0.37072 + 11 ALA 8 ALA 10 -0.86325 + 12 ALA 14 ALA 16 -0.85561 + 13 ALA 15 ALA 17 -1.01152 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.84402 + 2 ALA 3 ALA 6 -0.46184 + 3 ALA 4 ALA 6 -1.39495 + 4 ALA 4 ALA 7 -0.62886 + 5 ALA 5 ALA 7 -0.99840 + 6 ALA 5 ALA 8 -0.42542 + 7 ALA 6 ALA 8 -1.25939 + 8 ALA 6 ALA 9 -0.66626 + 9 ALA 7 ALA 9 -1.27209 + 10 ALA 7 ALA 10 -0.37072 + 11 ALA 8 ALA 10 -0.86325 + 12 ALA 14 ALA 16 -0.85561 + 13 ALA 15 ALA 17 -1.01152 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 ALA 13 + 17 ALA 8 ALA 16 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4092617339643 + VDW energy between peptide-group centers: -20.3016152911348 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26535 + 2 ALA 3 ALA 6 -0.48415 + 3 ALA 4 ALA 6 -1.24110 + 4 ALA 4 ALA 7 -0.44585 + 5 ALA 5 ALA 7 -1.02226 + 6 ALA 5 ALA 8 -0.56190 + 7 ALA 6 ALA 8 -1.38189 + 8 ALA 6 ALA 9 -0.70296 + 9 ALA 7 ALA 9 -1.26202 + 10 ALA 8 ALA 10 -0.58138 + 11 ALA 14 ALA 16 -1.30465 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26535 + 2 ALA 3 ALA 6 -0.48415 + 3 ALA 4 ALA 6 -1.24110 + 4 ALA 4 ALA 7 -0.44585 + 5 ALA 5 ALA 7 -1.02226 + 6 ALA 5 ALA 8 -0.56190 + 7 ALA 6 ALA 8 -1.38189 + 8 ALA 6 ALA 9 -0.70296 + 9 ALA 7 ALA 9 -1.26202 + 10 ALA 8 ALA 10 -0.58138 + 11 ALA 14 ALA 16 -1.30465 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3535568806156 + VDW energy between peptide-group centers: -21.2906635595237 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.00992 + 2 ALA 4 ALA 6 -1.16735 + 3 ALA 4 ALA 7 -0.49423 + 4 ALA 5 ALA 7 -1.17059 + 5 ALA 5 ALA 8 -0.69651 + 6 ALA 6 ALA 8 -1.15224 + 7 ALA 6 ALA 9 -0.32677 + 8 ALA 7 ALA 9 -0.78989 + 9 ALA 8 ALA 10 -0.63098 + 10 ALA 14 ALA 16 -0.63979 + 11 ALA 15 ALA 17 -0.55815 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.00992 + 2 ALA 4 ALA 6 -1.16735 + 3 ALA 4 ALA 7 -0.49423 + 4 ALA 5 ALA 7 -1.17059 + 5 ALA 5 ALA 8 -0.69651 + 6 ALA 6 ALA 8 -1.15224 + 7 ALA 6 ALA 9 -0.32677 + 8 ALA 7 ALA 9 -0.78989 + 9 ALA 8 ALA 10 -0.63098 + 10 ALA 14 ALA 16 -0.63979 + 11 ALA 15 ALA 17 -0.55815 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 10 D 12 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.46126992439882 + VDW energy between peptide-group centers: -18.2954939184930 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.47193 + 2 ALA 4 ALA 7 -0.54342 + 3 ALA 5 ALA 7 -0.98111 + 4 ALA 5 ALA 8 -0.41223 + 5 ALA 6 ALA 8 -1.07687 + 6 ALA 7 ALA 9 -0.59314 + 7 ALA 8 ALA 10 -0.56341 + 8 ALA 15 ALA 17 -0.71730 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.47193 + 2 ALA 4 ALA 7 -0.54342 + 3 ALA 5 ALA 7 -0.98111 + 4 ALA 5 ALA 8 -0.41223 + 5 ALA 6 ALA 8 -1.07687 + 6 ALA 7 ALA 9 -0.59314 + 7 ALA 8 ALA 10 -0.56341 + 8 ALA 15 ALA 17 -0.71730 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 7 ALA 9 + 9 ALA 8 ALA 10 + 10 ALA 8 ALA 11 + 11 ALA 9 ALA 11 + 12 ALA 9 D 12 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.27961013839568 + VDW energy between peptide-group centers: -16.6010459795875 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.54618 + 2 ALA 5 ALA 7 -1.03963 + 3 ALA 14 ALA 16 -0.75351 + 4 ALA 15 ALA 17 -1.28224 + 5 ALA 16 ALA 18 -0.98361 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.54618 + 2 ALA 5 ALA 7 -1.03963 + 3 ALA 14 ALA 16 -0.75351 + 4 ALA 15 ALA 17 -1.28224 + 5 ALA 16 ALA 18 -0.98361 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 7 ALA 9 + 9 ALA 8 ALA 10 + 10 ALA 8 ALA 11 + 11 ALA 9 ALA 11 + 12 ALA 9 D 12 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.63125026305764 + VDW energy between peptide-group centers: -15.9596450979927 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.54419 + 2 ALA 5 ALA 7 -1.51295 + 3 ALA 7 ALA 9 -0.68986 + 4 ALA 8 ALA 10 -0.57869 + 5 ALA 14 ALA 16 -0.70512 + 6 ALA 15 ALA 17 -1.14454 + 7 ALA 15 ALA 18 -0.33170 + 8 ALA 16 ALA 18 -1.35009 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.54419 + 2 ALA 5 ALA 7 -1.51295 + 3 ALA 7 ALA 9 -0.68986 + 4 ALA 8 ALA 10 -0.57869 + 5 ALA 14 ALA 16 -0.70512 + 6 ALA 15 ALA 17 -1.14454 + 7 ALA 15 ALA 18 -0.33170 + 8 ALA 16 ALA 18 -1.35009 + UNRES seq: +Velocities reset to random values, time 2271.49 +Momenta zeroed out, time 2271.49 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 9 ALA 11 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.54601794572757 + VDW energy between peptide-group centers: -17.2631563678884 + + Electrostatic contacts before pruning: + 1 ALA 5 ALA 7 -1.18735 + 2 ALA 6 ALA 8 -0.64278 + 3 ALA 7 ALA 9 -0.72514 + 4 ALA 8 ALA 10 -1.05741 + 5 ALA 14 ALA 16 -0.52145 + 6 ALA 15 ALA 17 -1.46891 + 7 ALA 15 ALA 18 -0.44161 + 8 ALA 16 ALA 18 -0.68957 + 9 ALA 17 ALA 19 -0.51520 + + Electrostatic contacts after pruning: + 1 ALA 5 ALA 7 -1.18735 + 2 ALA 6 ALA 8 -0.64278 + 3 ALA 7 ALA 9 -0.72514 + 4 ALA 8 ALA 10 -1.05741 + 5 ALA 14 ALA 16 -0.52145 + 6 ALA 15 ALA 17 -1.46891 + 7 ALA 15 ALA 18 -0.44161 + 8 ALA 16 ALA 18 -0.68957 + 9 ALA 17 ALA 19 -0.51520 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 9 ALA 11 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.51457376642032 + VDW energy between peptide-group centers: -19.3512636130841 + + Electrostatic contacts before pruning: + 1 ALA 5 ALA 7 -1.17201 + 2 ALA 7 ALA 9 -0.72192 + 3 ALA 8 ALA 10 -0.79195 + 4 ALA 15 ALA 17 -1.37145 + 5 ALA 15 ALA 18 -0.45280 + 6 ALA 16 ALA 18 -0.68479 + 7 ALA 17 ALA 19 -0.79156 + + Electrostatic contacts after pruning: + 1 ALA 5 ALA 7 -1.17201 + 2 ALA 7 ALA 9 -0.72192 + 3 ALA 8 ALA 10 -0.79195 + 4 ALA 15 ALA 17 -1.37145 + 5 ALA 15 ALA 18 -0.45280 + 6 ALA 16 ALA 18 -0.68479 + 7 ALA 17 ALA 19 -0.79156 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6399006362825 + VDW energy between peptide-group centers: -19.4214824192306 + + Electrostatic contacts before pruning: + 1 ALA 5 ALA 7 -1.50609 + 2 ALA 5 ALA 8 -0.43167 + 3 ALA 6 ALA 8 -0.84641 + 4 ALA 7 ALA 9 -1.20364 + 5 ALA 8 ALA 10 -0.57028 + 6 ALA 14 ALA 16 -0.67161 + 7 ALA 15 ALA 17 -1.29849 + 8 ALA 15 ALA 18 -0.74754 + 9 ALA 16 ALA 18 -1.31979 + 10 ALA 16 ALA 19 -0.30655 + 11 ALA 17 ALA 19 -0.92240 + + Electrostatic contacts after pruning: + 1 ALA 5 ALA 7 -1.50609 + 2 ALA 5 ALA 8 -0.43167 + 3 ALA 6 ALA 8 -0.84641 + 4 ALA 7 ALA 9 -1.20364 + 5 ALA 8 ALA 10 -0.57028 + 6 ALA 14 ALA 16 -0.67161 + 7 ALA 15 ALA 17 -1.29849 + 8 ALA 15 ALA 18 -0.74754 + 9 ALA 16 ALA 18 -1.31979 + 10 ALA 16 ALA 19 -0.30655 + 11 ALA 17 ALA 19 -0.92240 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 5 ALA 9 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 ALA 13 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1543274456299 + VDW energy between peptide-group centers: -22.8371328658441 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.73989 + 2 ALA 5 ALA 7 -1.05943 + 3 ALA 5 ALA 8 -0.85456 + 4 ALA 6 ALA 8 -1.58465 + 5 ALA 6 ALA 9 -0.72159 + 6 ALA 7 ALA 9 -0.86535 + 7 ALA 14 ALA 16 -0.68825 + 8 ALA 15 ALA 17 -1.28607 + 9 ALA 15 ALA 18 -0.60094 + 10 ALA 16 ALA 18 -1.00904 + 11 ALA 17 ALA 19 -0.58185 + 12 ALA 19 ALA 21 -0.80242 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.73989 + 2 ALA 5 ALA 7 -1.05943 + 3 ALA 5 ALA 8 -0.85456 + 4 ALA 6 ALA 8 -1.58465 + 5 ALA 6 ALA 9 -0.72159 + 6 ALA 7 ALA 9 -0.86535 + 7 ALA 14 ALA 16 -0.68825 + 8 ALA 15 ALA 17 -1.28607 + 9 ALA 15 ALA 18 -0.60094 + 10 ALA 16 ALA 18 -1.00904 + 11 ALA 17 ALA 19 -0.58185 + 12 ALA 19 ALA 21 -0.80242 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 4 ALA 8 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 5 ALA 9 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 13 + 14 ALA 8 ALA 14 + 15 ALA 8 ALA 16 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.6830194421384 + VDW energy between peptide-group centers: -20.7378519863396 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.85146 + 2 ALA 4 ALA 7 -0.31981 + 3 ALA 5 ALA 7 -1.54068 + 4 ALA 5 ALA 8 -0.87282 + 5 ALA 6 ALA 8 -1.27790 + 6 ALA 6 ALA 9 -0.54265 + 7 ALA 7 ALA 9 -0.99580 + 8 ALA 14 ALA 16 -0.82442 + 9 ALA 15 ALA 17 -1.34561 + 10 ALA 15 ALA 18 -0.48047 + 11 ALA 16 ALA 18 -1.42904 + 12 ALA 17 ALA 19 -0.62984 + 13 ALA 18 ALA 20 -1.24598 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.85146 + 2 ALA 4 ALA 7 -0.31981 + 3 ALA 5 ALA 7 -1.54068 + 4 ALA 5 ALA 8 -0.87282 + 5 ALA 6 ALA 8 -1.27790 + 6 ALA 6 ALA 9 -0.54265 + 7 ALA 7 ALA 9 -0.99580 + 8 ALA 14 ALA 16 -0.82442 + 9 ALA 15 ALA 17 -1.34561 + 10 ALA 15 ALA 18 -0.48047 + 11 ALA 16 ALA 18 -1.42904 + 12 ALA 17 ALA 19 -0.62984 + 13 ALA 18 ALA 20 -1.24598 + UNRES seq: +PP contact map: + 1 ALA 4 ALA 6 + 2 ALA 4 ALA 7 + 3 ALA 5 ALA 7 + 4 ALA 5 ALA 8 + 5 ALA 6 ALA 8 + 6 ALA 6 ALA 9 + 7 ALA 7 ALA 9 + 8 ALA 8 ALA 10 + 9 ALA 9 ALA 11 + 10 ALA 10 D 12 + 11 ALA 11 ALA 13 + 12 ALA 13 ALA 15 + 13 ALA 14 ALA 16 + 14 ALA 14 ALA 17 + 15 ALA 15 ALA 17 + 16 ALA 15 ALA 18 + 17 ALA 16 ALA 18 + 18 ALA 16 ALA 19 + 19 ALA 17 ALA 19 + 20 ALA 17 ALA 20 + 21 ALA 18 ALA 20 + 22 ALA 18 ALA 21 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5682026158435 + VDW energy between peptide-group centers: -20.5657552943817 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.67372 + 2 ALA 5 ALA 7 -1.35858 + 3 ALA 5 ALA 8 -0.36748 + 4 ALA 6 ALA 8 -0.98647 + 5 ALA 7 ALA 9 -0.62357 + 6 ALA 8 ALA 10 -0.64014 + 7 ALA 14 ALA 16 -0.59500 + 8 ALA 15 ALA 17 -1.08076 + 9 ALA 16 ALA 18 -0.69470 + 10 ALA 17 ALA 19 -0.88040 + 11 ALA 18 ALA 20 -0.96859 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.67372 + 2 ALA 5 ALA 7 -1.35858 + 3 ALA 5 ALA 8 -0.36748 + 4 ALA 6 ALA 8 -0.98647 + 5 ALA 7 ALA 9 -0.62357 + 6 ALA 8 ALA 10 -0.64014 + 7 ALA 14 ALA 16 -0.59500 + 8 ALA 15 ALA 17 -1.08076 + 9 ALA 16 ALA 18 -0.69470 + 10 ALA 17 ALA 19 -0.88040 + 11 ALA 18 ALA 20 -0.96859 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 10 D 12 + 13 ALA 11 ALA 13 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5767434513676 + VDW energy between peptide-group centers: -18.6895795406917 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.71499 + 2 ALA 5 ALA 7 -1.36998 + 3 ALA 5 ALA 8 -0.35622 + 4 ALA 6 ALA 8 -0.92318 + 5 ALA 7 ALA 9 -0.52786 + 6 ALA 8 ALA 10 -0.76375 + 7 ALA 15 ALA 17 -1.49484 + 8 ALA 15 ALA 18 -0.57064 + 9 ALA 16 ALA 18 -1.06260 + 10 ALA 17 ALA 19 -0.81554 + 11 ALA 18 ALA 20 -0.52789 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.71499 + 2 ALA 5 ALA 7 -1.36998 + 3 ALA 5 ALA 8 -0.35622 + 4 ALA 6 ALA 8 -0.92318 + 5 ALA 7 ALA 9 -0.52786 + 6 ALA 8 ALA 10 -0.76375 + 7 ALA 15 ALA 17 -1.49484 + 8 ALA 15 ALA 18 -0.57064 + 9 ALA 16 ALA 18 -1.06260 + 10 ALA 17 ALA 19 -0.81554 + 11 ALA 18 ALA 20 -0.52789 + UNRES seq: +PP contact map: + 1 ALA 4 ALA 6 + 2 ALA 4 ALA 7 + 3 ALA 5 ALA 7 + 4 ALA 5 ALA 8 + 5 ALA 6 ALA 8 + 6 ALA 6 ALA 9 + 7 ALA 7 ALA 9 + 8 ALA 8 ALA 10 + 9 ALA 9 ALA 11 + 10 ALA 10 D 12 + 11 ALA 11 ALA 13 + 12 ALA 13 ALA 15 + 13 ALA 14 ALA 16 + 14 ALA 14 ALA 17 + 15 ALA 15 ALA 17 + 16 ALA 15 ALA 18 + 17 ALA 15 ALA 19 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5893630582255 + VDW energy between peptide-group centers: -18.8927675021006 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.85377 + 2 ALA 4 ALA 7 -0.31137 + 3 ALA 5 ALA 7 -1.21031 + 4 ALA 5 ALA 8 -0.37557 + 5 ALA 6 ALA 8 -0.96048 + 6 ALA 7 ALA 9 -0.60007 + 7 ALA 14 ALA 16 -0.98741 + 8 ALA 14 ALA 17 -0.31609 + 9 ALA 15 ALA 17 -1.32149 + 10 ALA 15 ALA 18 -0.74039 + 11 ALA 16 ALA 18 -1.60199 + 12 ALA 16 ALA 19 -0.55863 + 13 ALA 17 ALA 19 -1.16974 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.85377 + 2 ALA 4 ALA 7 -0.31137 + 3 ALA 5 ALA 7 -1.21031 + 4 ALA 5 ALA 8 -0.37557 + 5 ALA 6 ALA 8 -0.96048 + 6 ALA 7 ALA 9 -0.60007 + 7 ALA 14 ALA 16 -0.98741 + 8 ALA 14 ALA 17 -0.31609 + 9 ALA 15 ALA 17 -1.32149 + 10 ALA 15 ALA 18 -0.74039 + 11 ALA 16 ALA 18 -1.60199 + 12 ALA 16 ALA 19 -0.55863 + 13 ALA 17 ALA 19 -1.16974 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 4 ALA 8 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 5 ALA 9 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 15 ALA 19 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 16 ALA 20 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 17 ALA 21 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.3969405822397 + VDW energy between peptide-group centers: -23.4180207454618 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.85406 + 2 ALA 4 ALA 7 -0.42688 + 3 ALA 5 ALA 7 -1.60111 + 4 ALA 5 ALA 8 -0.87831 + 5 ALA 6 ALA 8 -1.30217 + 6 ALA 6 ALA 9 -0.54444 + 7 ALA 7 ALA 9 -1.11651 + 8 ALA 8 ALA 10 -0.50172 + 9 ALA 15 ALA 17 -0.94120 + 10 ALA 15 ALA 18 -0.37546 + 11 ALA 16 ALA 18 -0.88912 + 12 ALA 16 ALA 19 -0.54907 + 13 ALA 17 ALA 19 -1.15365 + 14 ALA 17 ALA 20 -0.30683 + 15 ALA 18 ALA 20 -0.69098 + 16 ALA 18 ALA 21 -0.56727 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.85406 + 2 ALA 4 ALA 7 -0.42688 + 3 ALA 5 ALA 7 -1.60111 + 4 ALA 5 ALA 8 -0.87831 + 5 ALA 6 ALA 8 -1.30217 + 6 ALA 6 ALA 9 -0.54444 + 7 ALA 7 ALA 9 -1.11651 + 8 ALA 8 ALA 10 -0.50172 + 9 ALA 15 ALA 17 -0.94120 + 10 ALA 15 ALA 18 -0.37546 + 11 ALA 16 ALA 18 -0.88912 + 12 ALA 16 ALA 19 -0.54907 + 13 ALA 17 ALA 19 -1.15365 + 14 ALA 17 ALA 20 -0.30683 + 15 ALA 18 ALA 20 -0.69098 + 16 ALA 18 ALA 21 -0.56727 +Helix 1 4 10 +Helix 2 14 20 + UNRES seq: + helix 5 11 + helix 15 21 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 4 ALA 8 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 5 ALA 9 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 6 ALA 10 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 17 ALA 21 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4750207994029 + VDW energy between peptide-group centers: -20.8722725220302 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.90871 + 2 ALA 4 ALA 7 -0.37208 + 3 ALA 5 ALA 7 -1.39072 + 4 ALA 5 ALA 8 -0.77299 + 5 ALA 6 ALA 8 -1.33453 + 6 ALA 6 ALA 9 -0.79999 + 7 ALA 7 ALA 9 -1.37108 + 8 ALA 7 ALA 10 -0.46332 + 9 ALA 8 ALA 10 -0.94073 + 10 ALA 14 ALA 16 -0.63736 + 11 ALA 15 ALA 17 -1.02508 + 12 ALA 15 ALA 18 -0.49046 + 13 ALA 16 ALA 18 -1.16850 + 14 ALA 16 ALA 19 -0.39892 + 15 ALA 17 ALA 19 -1.08849 + 16 ALA 17 ALA 20 -0.62526 + 17 ALA 18 ALA 20 -1.73349 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.90871 + 2 ALA 4 ALA 7 -0.37208 + 3 ALA 5 ALA 7 -1.39072 + 4 ALA 5 ALA 8 -0.77299 + 5 ALA 6 ALA 8 -1.33453 + 6 ALA 6 ALA 9 -0.79999 + 7 ALA 7 ALA 9 -1.37108 + 8 ALA 7 ALA 10 -0.46332 + 9 ALA 8 ALA 10 -0.94073 + 10 ALA 14 ALA 16 -0.63736 + 11 ALA 15 ALA 17 -1.02508 + 12 ALA 15 ALA 18 -0.49046 + 13 ALA 16 ALA 18 -1.16850 + 14 ALA 16 ALA 19 -0.39892 + 15 ALA 17 ALA 19 -1.08849 + 16 ALA 17 ALA 20 -0.62526 + 17 ALA 18 ALA 20 -1.73349 +Helix 1 4 11 +Helix 2 14 20 + UNRES seq: + helix 5 12 + helix 15 21 +Velocities reset to random values, time 2359.02 +Momenta zeroed out, time 2359.02 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 8 ALA 13 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9756088011588 + VDW energy between peptide-group centers: -19.3835741036730 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.57069 + 2 ALA 5 ALA 7 -1.31815 + 3 ALA 5 ALA 8 -0.35994 + 4 ALA 6 ALA 8 -0.82949 + 5 ALA 7 ALA 9 -1.33533 + 6 ALA 7 ALA 10 -0.40606 + 7 ALA 8 ALA 10 -0.97307 + 8 ALA 14 ALA 16 -0.96074 + 9 ALA 15 ALA 17 -1.01905 + 10 ALA 15 ALA 18 -0.37069 + 11 ALA 16 ALA 18 -0.97003 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.57069 + 2 ALA 5 ALA 7 -1.31815 + 3 ALA 5 ALA 8 -0.35994 + 4 ALA 6 ALA 8 -0.82949 + 5 ALA 7 ALA 9 -1.33533 + 6 ALA 7 ALA 10 -0.40606 + 7 ALA 8 ALA 10 -0.97307 + 8 ALA 14 ALA 16 -0.96074 + 9 ALA 15 ALA 17 -1.01905 + 10 ALA 15 ALA 18 -0.37069 + 11 ALA 16 ALA 18 -0.97003 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 5 ALA 9 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 8 D 12 + 14 ALA 8 ALA 13 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8681931605789 + VDW energy between peptide-group centers: -19.8242397740706 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.79133 + 2 ALA 4 ALA 7 -0.33886 + 3 ALA 5 ALA 7 -1.59750 + 4 ALA 5 ALA 8 -0.57508 + 5 ALA 6 ALA 8 -1.10600 + 6 ALA 6 ALA 9 -0.60367 + 7 ALA 7 ALA 9 -1.44988 + 8 ALA 8 ALA 10 -0.57950 + 9 ALA 14 ALA 16 -0.83742 + 10 ALA 14 ALA 17 -0.37616 + 11 ALA 15 ALA 17 -1.38780 + 12 ALA 15 ALA 18 -0.51820 + 13 ALA 16 ALA 18 -1.08365 + 14 ALA 17 ALA 19 -1.06174 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.79133 + 2 ALA 4 ALA 7 -0.33886 + 3 ALA 5 ALA 7 -1.59750 + 4 ALA 5 ALA 8 -0.57508 + 5 ALA 6 ALA 8 -1.10600 + 6 ALA 6 ALA 9 -0.60367 + 7 ALA 7 ALA 9 -1.44988 + 8 ALA 8 ALA 10 -0.57950 + 9 ALA 14 ALA 16 -0.83742 + 10 ALA 14 ALA 17 -0.37616 + 11 ALA 15 ALA 17 -1.38780 + 12 ALA 15 ALA 18 -0.51820 + 13 ALA 16 ALA 18 -1.08365 + 14 ALA 17 ALA 19 -1.06174 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 4 ALA 8 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 5 ALA 9 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 6 ALA 10 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 17 ALA 21 + 30 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6721568940169 + VDW energy between peptide-group centers: -22.6381024851575 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.89151 + 2 ALA 4 ALA 7 -0.36677 + 3 ALA 5 ALA 7 -1.37868 + 4 ALA 5 ALA 8 -0.88990 + 5 ALA 6 ALA 8 -1.28621 + 6 ALA 6 ALA 9 -0.75033 + 7 ALA 7 ALA 9 -1.34605 + 8 ALA 7 ALA 10 -0.43316 + 9 ALA 8 ALA 10 -1.03822 + 10 ALA 14 ALA 16 -0.94308 + 11 ALA 14 ALA 17 -0.50905 + 12 ALA 15 ALA 17 -1.23692 + 13 ALA 15 ALA 18 -0.49889 + 14 ALA 16 ALA 18 -0.86842 + 15 ALA 16 ALA 19 -0.40945 + 16 ALA 17 ALA 19 -1.10843 + 17 ALA 17 ALA 20 -0.36672 + 18 ALA 18 ALA 20 -0.68053 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.89151 + 2 ALA 4 ALA 7 -0.36677 + 3 ALA 5 ALA 7 -1.37868 + 4 ALA 5 ALA 8 -0.88990 + 5 ALA 6 ALA 8 -1.28621 + 6 ALA 6 ALA 9 -0.75033 + 7 ALA 7 ALA 9 -1.34605 + 8 ALA 7 ALA 10 -0.43316 + 9 ALA 8 ALA 10 -1.03822 + 10 ALA 14 ALA 16 -0.94308 + 11 ALA 14 ALA 17 -0.50905 + 12 ALA 15 ALA 17 -1.23692 + 13 ALA 15 ALA 18 -0.49889 + 14 ALA 16 ALA 18 -0.86842 + 15 ALA 16 ALA 19 -0.40945 + 16 ALA 17 ALA 19 -1.10843 + 17 ALA 17 ALA 20 -0.36672 + 18 ALA 18 ALA 20 -0.68053 +Helix 1 4 10 +Helix 2 14 20 + UNRES seq: + helix 5 11 + helix 15 21 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 9 ALA 11 + 13 ALA 9 D 12 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 16 ALA 20 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 17 ALA 21 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.7472334692151 + VDW energy between peptide-group centers: -20.9341053631460 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.54179 + 2 ALA 5 ALA 7 -1.65551 + 3 ALA 5 ALA 8 -0.31476 + 4 ALA 6 ALA 8 -0.64752 + 5 ALA 7 ALA 9 -1.20488 + 6 ALA 8 ALA 10 -0.76025 + 7 ALA 14 ALA 16 -1.35713 + 8 ALA 14 ALA 17 -0.69464 + 9 ALA 15 ALA 17 -1.32051 + 10 ALA 15 ALA 18 -0.38656 + 11 ALA 16 ALA 18 -0.76960 + 12 ALA 16 ALA 19 -0.71419 + 13 ALA 17 ALA 19 -1.69456 + 14 ALA 17 ALA 20 -0.68571 + 15 ALA 17 ALA 21 -0.38413 + 16 ALA 18 ALA 20 -1.00300 + 17 ALA 18 ALA 21 -0.43910 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.54179 + 2 ALA 5 ALA 7 -1.65551 + 3 ALA 5 ALA 8 -0.31476 + 4 ALA 6 ALA 8 -0.64752 + 5 ALA 7 ALA 9 -1.20488 + 6 ALA 8 ALA 10 -0.76025 + 7 ALA 14 ALA 16 -1.35713 + 8 ALA 14 ALA 17 -0.69464 + 9 ALA 15 ALA 17 -1.32051 + 10 ALA 15 ALA 18 -0.38656 + 11 ALA 16 ALA 18 -0.76960 + 12 ALA 16 ALA 19 -0.71419 + 13 ALA 17 ALA 19 -1.69456 + 14 ALA 17 ALA 20 -0.68571 + 15 ALA 17 ALA 21 -0.38413 + 16 ALA 18 ALA 20 -1.00300 + 17 ALA 18 ALA 21 -0.43910 +Helix 1 14 20 + UNRES seq: + helix 15 21 +PP contact map: + 1 ALA 4 ALA 6 + 2 ALA 4 ALA 7 + 3 ALA 5 ALA 7 + 4 ALA 5 ALA 8 + 5 ALA 6 ALA 8 + 6 ALA 6 ALA 9 + 7 ALA 7 ALA 9 + 8 ALA 7 ALA 10 + 9 ALA 8 ALA 10 + 10 ALA 8 ALA 11 + 11 ALA 9 ALA 11 + 12 ALA 9 D 12 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.6186908444617 + VDW energy between peptide-group centers: -16.1297774536691 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.71753 + 2 ALA 5 ALA 7 -1.22321 + 3 ALA 6 ALA 8 -0.65506 + 4 ALA 7 ALA 9 -0.85261 + 5 ALA 8 ALA 10 -0.66226 + 6 ALA 14 ALA 16 -1.53397 + 7 ALA 14 ALA 17 -0.62371 + 8 ALA 15 ALA 17 -1.59499 + 9 ALA 15 ALA 18 -0.72071 + 10 ALA 16 ALA 18 -1.36178 + 11 ALA 16 ALA 19 -0.38086 + 12 ALA 17 ALA 19 -1.02944 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.71753 + 2 ALA 5 ALA 7 -1.22321 + 3 ALA 6 ALA 8 -0.65506 + 4 ALA 7 ALA 9 -0.85261 + 5 ALA 8 ALA 10 -0.66226 + 6 ALA 14 ALA 16 -1.53397 + 7 ALA 14 ALA 17 -0.62371 + 8 ALA 15 ALA 17 -1.59499 + 9 ALA 15 ALA 18 -0.72071 + 10 ALA 16 ALA 18 -1.36178 + 11 ALA 16 ALA 19 -0.38086 + 12 ALA 17 ALA 19 -1.02944 +Helix 1 14 20 + UNRES seq: + helix 15 21 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 10 D 12 + 13 ALA 11 ALA 13 + 14 D 12 ALA 14 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3055622520345 + VDW energy between peptide-group centers: -19.1499961143467 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.71102 + 2 ALA 5 ALA 7 -1.12496 + 3 ALA 6 ALA 8 -0.77428 + 4 ALA 7 ALA 9 -0.72840 + 5 ALA 8 ALA 10 -0.65949 + 6 ALA 14 ALA 16 -0.89941 + 7 ALA 14 ALA 17 -0.34579 + 8 ALA 15 ALA 17 -1.03691 + 9 ALA 15 ALA 18 -0.30527 + 10 ALA 16 ALA 18 -0.91024 + 11 ALA 17 ALA 19 -0.74414 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.71102 + 2 ALA 5 ALA 7 -1.12496 + 3 ALA 6 ALA 8 -0.77428 + 4 ALA 7 ALA 9 -0.72840 + 5 ALA 8 ALA 10 -0.65949 + 6 ALA 14 ALA 16 -0.89941 + 7 ALA 14 ALA 17 -0.34579 + 8 ALA 15 ALA 17 -1.03691 + 9 ALA 15 ALA 18 -0.30527 + 10 ALA 16 ALA 18 -0.91024 + 11 ALA 17 ALA 19 -0.74414 + UNRES seq: +PP contact map: + 1 ALA 4 ALA 6 + 2 ALA 4 ALA 7 + 3 ALA 5 ALA 7 + 4 ALA 5 ALA 8 + 5 ALA 6 ALA 8 + 6 ALA 6 ALA 9 + 7 ALA 7 ALA 9 + 8 ALA 7 ALA 10 + 9 ALA 8 ALA 10 + 10 ALA 9 ALA 11 + 11 ALA 10 D 12 + 12 ALA 13 ALA 15 + 13 ALA 14 ALA 16 + 14 ALA 14 ALA 17 + 15 ALA 15 ALA 17 + 16 ALA 15 ALA 18 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5247031635457 + VDW energy between peptide-group centers: -17.6861797831140 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.80410 + 2 ALA 4 ALA 7 -0.41524 + 3 ALA 5 ALA 7 -1.64584 + 4 ALA 5 ALA 8 -0.58872 + 5 ALA 6 ALA 8 -1.15521 + 6 ALA 6 ALA 9 -0.34196 + 7 ALA 7 ALA 9 -1.16054 + 8 ALA 8 ALA 10 -0.57226 + 9 ALA 14 ALA 16 -0.68364 + 10 ALA 15 ALA 17 -1.00402 + 11 ALA 16 ALA 18 -0.50769 + 12 ALA 17 ALA 19 -0.63765 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.80410 + 2 ALA 4 ALA 7 -0.41524 + 3 ALA 5 ALA 7 -1.64584 + 4 ALA 5 ALA 8 -0.58872 + 5 ALA 6 ALA 8 -1.15521 + 6 ALA 6 ALA 9 -0.34196 + 7 ALA 7 ALA 9 -1.16054 + 8 ALA 8 ALA 10 -0.57226 + 9 ALA 14 ALA 16 -0.68364 + 10 ALA 15 ALA 17 -1.00402 + 11 ALA 16 ALA 18 -0.50769 + 12 ALA 17 ALA 19 -0.63765 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 5 ALA 9 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4862970658460 + VDW energy between peptide-group centers: -18.6558542116701 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.73837 + 2 ALA 5 ALA 7 -1.34941 + 3 ALA 5 ALA 8 -0.64012 + 4 ALA 6 ALA 8 -1.10312 + 5 ALA 6 ALA 9 -0.75422 + 6 ALA 7 ALA 9 -1.59721 + 7 ALA 7 ALA 10 -0.31253 + 8 ALA 8 ALA 10 -0.69994 + 9 ALA 14 ALA 16 -0.74735 + 10 ALA 15 ALA 17 -0.97374 + 11 ALA 15 ALA 18 -0.40416 + 12 ALA 16 ALA 18 -1.58375 + 13 ALA 19 ALA 21 -1.27171 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.73837 + 2 ALA 5 ALA 7 -1.34941 + 3 ALA 5 ALA 8 -0.64012 + 4 ALA 6 ALA 8 -1.10312 + 5 ALA 6 ALA 9 -0.75422 + 6 ALA 7 ALA 9 -1.59721 + 7 ALA 7 ALA 10 -0.31253 + 8 ALA 8 ALA 10 -0.69994 + 9 ALA 14 ALA 16 -0.74735 + 10 ALA 15 ALA 17 -0.97374 + 11 ALA 15 ALA 18 -0.40416 + 12 ALA 16 ALA 18 -1.58375 + 13 ALA 19 ALA 21 -1.27171 +Helix 1 4 11 + UNRES seq: + helix 5 12 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 9 ALA 11 + 13 ALA 11 ALA 13 + 14 D 12 ALA 14 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0498959827945 + VDW energy between peptide-group centers: -18.4537871743601 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.80017 + 2 ALA 5 ALA 7 -1.17861 + 3 ALA 5 ALA 8 -0.32786 + 4 ALA 6 ALA 8 -1.14538 + 5 ALA 6 ALA 9 -0.39326 + 6 ALA 7 ALA 9 -1.15685 + 7 ALA 7 ALA 10 -0.39808 + 8 ALA 8 ALA 10 -0.98493 + 9 ALA 15 ALA 17 -1.41454 + 10 ALA 15 ALA 18 -0.44796 + 11 ALA 16 ALA 18 -0.97435 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.80017 + 2 ALA 5 ALA 7 -1.17861 + 3 ALA 5 ALA 8 -0.32786 + 4 ALA 6 ALA 8 -1.14538 + 5 ALA 6 ALA 9 -0.39326 + 6 ALA 7 ALA 9 -1.15685 + 7 ALA 7 ALA 10 -0.39808 + 8 ALA 8 ALA 10 -0.98493 + 9 ALA 15 ALA 17 -1.41454 + 10 ALA 15 ALA 18 -0.44796 + 11 ALA 16 ALA 18 -0.97435 +Helix 1 4 11 + UNRES seq: + helix 5 12 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 9 ALA 11 + 13 ALA 13 ALA 15 + 14 ALA 14 ALA 16 + 15 ALA 15 ALA 17 + 16 ALA 15 ALA 18 + 17 ALA 16 ALA 18 + 18 ALA 16 ALA 19 + 19 ALA 17 ALA 19 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2851890962914 + VDW energy between peptide-group centers: -15.7277764221293 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.67544 + 2 ALA 5 ALA 7 -1.18083 + 3 ALA 6 ALA 8 -0.85198 + 4 ALA 7 ALA 9 -1.10808 + 5 ALA 7 ALA 10 -0.30365 + 6 ALA 8 ALA 10 -0.90758 + 7 ALA 14 ALA 16 -0.69651 + 8 ALA 16 ALA 18 -1.92542 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.67544 + 2 ALA 5 ALA 7 -1.18083 + 3 ALA 6 ALA 8 -0.85198 + 4 ALA 7 ALA 9 -1.10808 + 5 ALA 7 ALA 10 -0.30365 + 6 ALA 8 ALA 10 -0.90758 + 7 ALA 14 ALA 16 -0.69651 + 8 ALA 16 ALA 18 -1.92542 + UNRES seq: +Velocities reset to random values, time 2455.63 +Momenta zeroed out, time 2455.63 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 5 ALA 9 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 13 ALA 15 + 14 ALA 14 ALA 16 + 15 ALA 14 ALA 17 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.4837640724501 + VDW energy between peptide-group centers: -16.4452674809275 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.63405 + 2 ALA 5 ALA 7 -1.55302 + 3 ALA 5 ALA 8 -0.51739 + 4 ALA 6 ALA 8 -0.85159 + 5 ALA 6 ALA 9 -0.45205 + 6 ALA 7 ALA 9 -1.30672 + 7 ALA 14 ALA 16 -0.70695 + 8 ALA 15 ALA 17 -0.50413 + 9 ALA 16 ALA 18 -1.47841 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.63405 + 2 ALA 5 ALA 7 -1.55302 + 3 ALA 5 ALA 8 -0.51739 + 4 ALA 6 ALA 8 -0.85159 + 5 ALA 6 ALA 9 -0.45205 + 6 ALA 7 ALA 9 -1.30672 + 7 ALA 14 ALA 16 -0.70695 + 8 ALA 15 ALA 17 -0.50413 + 9 ALA 16 ALA 18 -1.47841 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 13 ALA 15 + 13 ALA 14 ALA 16 + 14 ALA 14 ALA 17 + 15 ALA 15 ALA 17 + 16 ALA 15 ALA 18 + 17 ALA 15 ALA 19 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7084953713811 + VDW energy between peptide-group centers: -14.1865853360006 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.59319 + 2 ALA 5 ALA 7 -1.65536 + 3 ALA 5 ALA 8 -0.33026 + 4 ALA 6 ALA 8 -0.68758 + 5 ALA 7 ALA 9 -0.89489 + 6 ALA 14 ALA 16 -1.18941 + 7 ALA 14 ALA 17 -0.32095 + 8 ALA 15 ALA 17 -1.28802 + 9 ALA 15 ALA 18 -0.70783 + 10 ALA 16 ALA 18 -1.72603 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.59319 + 2 ALA 5 ALA 7 -1.65536 + 3 ALA 5 ALA 8 -0.33026 + 4 ALA 6 ALA 8 -0.68758 + 5 ALA 7 ALA 9 -0.89489 + 6 ALA 14 ALA 16 -1.18941 + 7 ALA 14 ALA 17 -0.32095 + 8 ALA 15 ALA 17 -1.28802 + 9 ALA 15 ALA 18 -0.70783 + 10 ALA 16 ALA 18 -1.72603 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 7 ALA 9 + 8 ALA 8 ALA 10 + 9 ALA 8 ALA 11 + 10 ALA 9 ALA 11 + 11 ALA 13 ALA 15 + 12 ALA 14 ALA 16 + 13 ALA 14 ALA 17 + 14 ALA 14 ALA 18 + 15 ALA 15 ALA 17 + 16 ALA 15 ALA 18 + 17 ALA 16 ALA 18 + 18 ALA 16 ALA 19 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3032164693290 + VDW energy between peptide-group centers: -17.6440154323952 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.22604 + 2 ALA 4 ALA 7 -0.34495 + 3 ALA 5 ALA 7 -1.00106 + 4 ALA 6 ALA 8 -0.84423 + 5 ALA 8 ALA 10 -0.60998 + 6 ALA 14 ALA 16 -1.24871 + 7 ALA 14 ALA 17 -0.56560 + 8 ALA 15 ALA 17 -1.22091 + 9 ALA 15 ALA 18 -0.55538 + 10 ALA 16 ALA 18 -1.20542 + 11 ALA 17 ALA 19 -0.54050 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.22604 + 2 ALA 4 ALA 7 -0.34495 + 3 ALA 5 ALA 7 -1.00106 + 4 ALA 6 ALA 8 -0.84423 + 5 ALA 8 ALA 10 -0.60998 + 6 ALA 14 ALA 16 -1.24871 + 7 ALA 14 ALA 17 -0.56560 + 8 ALA 15 ALA 17 -1.22091 + 9 ALA 15 ALA 18 -0.55538 + 10 ALA 16 ALA 18 -1.20542 + 11 ALA 17 ALA 19 -0.54050 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 7 ALA 9 + 8 ALA 8 ALA 10 + 9 ALA 9 ALA 11 + 10 D 12 ALA 14 + 11 ALA 13 ALA 15 + 12 ALA 13 ALA 16 + 13 ALA 14 ALA 16 + 14 ALA 14 ALA 17 + 15 ALA 14 ALA 18 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 18 ALA 21 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5500253006206 + VDW energy between peptide-group centers: -18.3943445096543 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.72990 + 2 ALA 5 ALA 7 -1.20585 + 3 ALA 6 ALA 8 -0.85736 + 4 ALA 14 ALA 16 -1.18727 + 5 ALA 14 ALA 17 -0.69130 + 6 ALA 15 ALA 17 -1.21349 + 7 ALA 15 ALA 18 -0.36408 + 8 ALA 16 ALA 18 -0.84489 + 9 ALA 17 ALA 19 -0.95438 + 10 ALA 19 ALA 21 -1.62702 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.72990 + 2 ALA 5 ALA 7 -1.20585 + 3 ALA 6 ALA 8 -0.85736 + 4 ALA 14 ALA 16 -1.18727 + 5 ALA 14 ALA 17 -0.69130 + 6 ALA 15 ALA 17 -1.21349 + 7 ALA 15 ALA 18 -0.36408 + 8 ALA 16 ALA 18 -0.84489 + 9 ALA 17 ALA 19 -0.95438 + 10 ALA 19 ALA 21 -1.62702 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 13 ALA 15 + 13 ALA 14 ALA 16 + 14 ALA 14 ALA 17 + 15 ALA 15 ALA 17 + 16 ALA 15 ALA 18 + 17 ALA 16 ALA 18 + 18 ALA 16 ALA 19 + 19 ALA 16 ALA 20 + 20 ALA 16 ALA 21 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4077316426376 + VDW energy between peptide-group centers: -18.2725300305962 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.58618 + 2 ALA 5 ALA 7 -1.50433 + 3 ALA 5 ALA 8 -0.53857 + 4 ALA 6 ALA 8 -0.94444 + 5 ALA 14 ALA 16 -1.15467 + 6 ALA 14 ALA 17 -0.52312 + 7 ALA 15 ALA 17 -1.11551 + 8 ALA 16 ALA 18 -1.00640 + 9 ALA 16 ALA 19 -0.67084 + 10 ALA 17 ALA 19 -1.94497 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.58618 + 2 ALA 5 ALA 7 -1.50433 + 3 ALA 5 ALA 8 -0.53857 + 4 ALA 6 ALA 8 -0.94444 + 5 ALA 14 ALA 16 -1.15467 + 6 ALA 14 ALA 17 -0.52312 + 7 ALA 15 ALA 17 -1.11551 + 8 ALA 16 ALA 18 -1.00640 + 9 ALA 16 ALA 19 -0.67084 + 10 ALA 17 ALA 19 -1.94497 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 4 ALA 8 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 17 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 16 ALA 20 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3246675439098 + VDW energy between peptide-group centers: -21.7296985131560 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.07786 + 2 ALA 4 ALA 7 -0.52452 + 3 ALA 5 ALA 7 -1.25756 + 4 ALA 5 ALA 8 -0.70423 + 5 ALA 6 ALA 8 -1.25576 + 6 ALA 7 ALA 9 -0.56721 + 7 ALA 14 ALA 16 -1.11520 + 8 ALA 15 ALA 17 -0.93242 + 9 ALA 16 ALA 20 -0.66862 + 10 ALA 17 ALA 19 -0.83911 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.07786 + 2 ALA 4 ALA 7 -0.52452 + 3 ALA 5 ALA 7 -1.25756 + 4 ALA 5 ALA 8 -0.70423 + 5 ALA 6 ALA 8 -1.25576 + 6 ALA 7 ALA 9 -0.56721 + 7 ALA 14 ALA 16 -1.11520 + 8 ALA 15 ALA 17 -0.93242 + 9 ALA 16 ALA 20 -0.66862 + 10 ALA 17 ALA 19 -0.83911 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 4 ALA 8 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 16 ALA 20 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5994336529098 + VDW energy between peptide-group centers: -18.1751735089711 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.73335 + 2 ALA 4 ALA 7 -0.32575 + 3 ALA 5 ALA 7 -1.48713 + 4 ALA 5 ALA 8 -0.77169 + 5 ALA 6 ALA 8 -1.24851 + 6 ALA 6 ALA 9 -0.46554 + 7 ALA 7 ALA 9 -0.99379 + 8 ALA 8 ALA 10 -0.50513 + 9 ALA 14 ALA 16 -0.78818 + 10 ALA 15 ALA 17 -0.98231 + 11 ALA 16 ALA 20 -0.71393 + 12 ALA 17 ALA 19 -2.02899 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.73335 + 2 ALA 4 ALA 7 -0.32575 + 3 ALA 5 ALA 7 -1.48713 + 4 ALA 5 ALA 8 -0.77169 + 5 ALA 6 ALA 8 -1.24851 + 6 ALA 6 ALA 9 -0.46554 + 7 ALA 7 ALA 9 -0.99379 + 8 ALA 8 ALA 10 -0.50513 + 9 ALA 14 ALA 16 -0.78818 + 10 ALA 15 ALA 17 -0.98231 + 11 ALA 16 ALA 20 -0.71393 + 12 ALA 17 ALA 19 -2.02899 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 5 ALA 9 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 6 ALA 10 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 16 ALA 20 + 26 ALA 17 ALA 19 + 27 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1383373625352 + VDW energy between peptide-group centers: -20.9338920753566 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.58081 + 2 ALA 5 ALA 7 -1.18264 + 3 ALA 5 ALA 8 -0.61529 + 4 ALA 6 ALA 8 -1.12699 + 5 ALA 6 ALA 9 -0.79875 + 6 ALA 7 ALA 9 -1.31070 + 7 ALA 7 ALA 10 -0.38086 + 8 ALA 8 ALA 10 -0.76830 + 9 ALA 9 ALA 13 -0.32057 + 10 ALA 14 ALA 16 -1.37347 + 11 ALA 15 ALA 17 -0.61939 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.58081 + 2 ALA 5 ALA 7 -1.18264 + 3 ALA 5 ALA 8 -0.61529 + 4 ALA 6 ALA 8 -1.12699 + 5 ALA 6 ALA 9 -0.79875 + 6 ALA 7 ALA 9 -1.31070 + 7 ALA 7 ALA 10 -0.38086 + 8 ALA 8 ALA 10 -0.76830 + 9 ALA 9 ALA 13 -0.32057 + 10 ALA 14 ALA 16 -1.37347 + 11 ALA 15 ALA 17 -0.61939 +Helix 1 4 11 + UNRES seq: + helix 5 12 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 5 ALA 9 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 6 ALA 10 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 20 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2652525178767 + VDW energy between peptide-group centers: -19.9067747701964 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -0.86290 + 2 ALA 5 ALA 7 -1.15311 + 3 ALA 5 ALA 8 -0.60308 + 4 ALA 6 ALA 8 -1.47700 + 5 ALA 6 ALA 9 -0.73705 + 6 ALA 7 ALA 9 -1.15361 + 7 ALA 7 ALA 10 -0.38399 + 8 ALA 8 ALA 10 -0.85412 + 9 ALA 9 ALA 13 -0.52148 + 10 ALA 14 ALA 16 -1.32990 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -0.86290 + 2 ALA 5 ALA 7 -1.15311 + 3 ALA 5 ALA 8 -0.60308 + 4 ALA 6 ALA 8 -1.47700 + 5 ALA 6 ALA 9 -0.73705 + 6 ALA 7 ALA 9 -1.15361 + 7 ALA 7 ALA 10 -0.38399 + 8 ALA 8 ALA 10 -0.85412 + 9 ALA 9 ALA 13 -0.52148 + 10 ALA 14 ALA 16 -1.32990 +Helix 1 4 11 + UNRES seq: + helix 5 12 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 4 ALA 6 + 3 ALA 4 ALA 7 + 4 ALA 5 ALA 7 + 5 ALA 5 ALA 8 + 6 ALA 6 ALA 8 + 7 ALA 6 ALA 9 + 8 ALA 7 ALA 9 + 9 ALA 7 ALA 10 + 10 ALA 8 ALA 10 + 11 ALA 8 ALA 11 + 12 ALA 9 ALA 11 + 13 ALA 9 D 12 + 14 ALA 9 ALA 13 + 15 ALA 10 D 12 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 16 ALA 20 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7331523586213 + VDW energy between peptide-group centers: -20.8401405395045 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.19768 + 2 ALA 4 ALA 7 -0.54713 + 3 ALA 5 ALA 7 -1.29462 + 4 ALA 5 ALA 8 -0.45119 + 5 ALA 6 ALA 8 -1.04652 + 6 ALA 7 ALA 9 -0.87342 + 7 ALA 8 ALA 10 -0.77678 + 8 ALA 14 ALA 16 -1.01271 + 9 ALA 15 ALA 17 -0.59572 + 10 ALA 17 ALA 19 -0.88904 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.19768 + 2 ALA 4 ALA 7 -0.54713 + 3 ALA 5 ALA 7 -1.29462 + 4 ALA 5 ALA 8 -0.45119 + 5 ALA 6 ALA 8 -1.04652 + 6 ALA 7 ALA 9 -0.87342 + 7 ALA 8 ALA 10 -0.77678 + 8 ALA 14 ALA 16 -1.01271 + 9 ALA 15 ALA 17 -0.59572 + 10 ALA 17 ALA 19 -0.88904 + UNRES seq: +Velocities reset to random values, time 2541.89 +Momenta zeroed out, time 2541.89 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 ALA 13 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6281332770344 + VDW energy between peptide-group centers: -21.3476097909686 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.16733 + 2 ALA 4 ALA 7 -0.64390 + 3 ALA 5 ALA 7 -1.27081 + 4 ALA 5 ALA 8 -0.45521 + 5 ALA 6 ALA 8 -0.96403 + 6 ALA 7 ALA 9 -0.96468 + 7 ALA 8 ALA 10 -0.66462 + 8 ALA 14 ALA 16 -0.71068 + 9 ALA 15 ALA 17 -0.93595 + 10 ALA 16 ALA 18 -0.55367 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.16733 + 2 ALA 4 ALA 7 -0.64390 + 3 ALA 5 ALA 7 -1.27081 + 4 ALA 5 ALA 8 -0.45521 + 5 ALA 6 ALA 8 -0.96403 + 6 ALA 7 ALA 9 -0.96468 + 7 ALA 8 ALA 10 -0.66462 + 8 ALA 14 ALA 16 -0.71068 + 9 ALA 15 ALA 17 -0.93595 + 10 ALA 16 ALA 18 -0.55367 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 9 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 16 ALA 20 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8736092095375 + VDW energy between peptide-group centers: -21.6763696797522 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.55960 + 2 ALA 4 ALA 6 -1.29938 + 3 ALA 4 ALA 7 -0.41492 + 4 ALA 5 ALA 7 -1.16583 + 5 ALA 6 ALA 8 -0.91871 + 6 ALA 7 ALA 9 -0.86299 + 7 ALA 8 ALA 10 -0.76873 + 8 ALA 14 ALA 16 -0.65517 + 9 ALA 15 ALA 17 -0.95332 + 10 ALA 16 ALA 18 -0.67492 + 11 ALA 16 ALA 19 -0.56984 + 12 ALA 17 ALA 19 -1.25401 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.55960 + 2 ALA 4 ALA 6 -1.29938 + 3 ALA 4 ALA 7 -0.41492 + 4 ALA 5 ALA 7 -1.16583 + 5 ALA 6 ALA 8 -0.91871 + 6 ALA 7 ALA 9 -0.86299 + 7 ALA 8 ALA 10 -0.76873 + 8 ALA 14 ALA 16 -0.65517 + 9 ALA 15 ALA 17 -0.95332 + 10 ALA 16 ALA 18 -0.67492 + 11 ALA 16 ALA 19 -0.56984 + 12 ALA 17 ALA 19 -1.25401 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 9 ALA 13 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2353335429657 + VDW energy between peptide-group centers: -20.9262347907738 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.97300 + 2 ALA 3 ALA 6 -0.43349 + 3 ALA 4 ALA 6 -1.29211 + 4 ALA 4 ALA 7 -0.53362 + 5 ALA 5 ALA 7 -1.26723 + 6 ALA 5 ALA 8 -0.42234 + 7 ALA 6 ALA 8 -1.25985 + 8 ALA 6 ALA 9 -0.45281 + 9 ALA 7 ALA 9 -1.20733 + 10 ALA 8 ALA 10 -0.57089 + 11 ALA 14 ALA 16 -1.11019 + 12 ALA 14 ALA 17 -0.48801 + 13 ALA 15 ALA 17 -1.38070 + 14 ALA 16 ALA 18 -0.65308 + 15 ALA 16 ALA 19 -0.50532 + 16 ALA 17 ALA 19 -0.75918 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.97300 + 2 ALA 3 ALA 6 -0.43349 + 3 ALA 4 ALA 6 -1.29211 + 4 ALA 4 ALA 7 -0.53362 + 5 ALA 5 ALA 7 -1.26723 + 6 ALA 5 ALA 8 -0.42234 + 7 ALA 6 ALA 8 -1.25985 + 8 ALA 6 ALA 9 -0.45281 + 9 ALA 7 ALA 9 -1.20733 + 10 ALA 8 ALA 10 -0.57089 + 11 ALA 14 ALA 16 -1.11019 + 12 ALA 14 ALA 17 -0.48801 + 13 ALA 15 ALA 17 -1.38070 + 14 ALA 16 ALA 18 -0.65308 + 15 ALA 16 ALA 19 -0.50532 + 16 ALA 17 ALA 19 -0.75918 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 9 ALA 13 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4188062446911 + VDW energy between peptide-group centers: -20.6148791713945 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.07948 + 2 ALA 3 ALA 6 -0.63305 + 3 ALA 4 ALA 6 -1.38318 + 4 ALA 4 ALA 7 -0.61927 + 5 ALA 5 ALA 7 -1.13616 + 6 ALA 5 ALA 8 -0.60416 + 7 ALA 6 ALA 8 -1.40897 + 8 ALA 6 ALA 9 -0.92453 + 9 ALA 7 ALA 9 -1.42640 + 10 ALA 8 ALA 10 -0.66639 + 11 ALA 14 ALA 16 -1.26826 + 12 ALA 14 ALA 17 -0.63489 + 13 ALA 15 ALA 17 -1.41159 + 14 ALA 16 ALA 18 -0.51670 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.07948 + 2 ALA 3 ALA 6 -0.63305 + 3 ALA 4 ALA 6 -1.38318 + 4 ALA 4 ALA 7 -0.61927 + 5 ALA 5 ALA 7 -1.13616 + 6 ALA 5 ALA 8 -0.60416 + 7 ALA 6 ALA 8 -1.40897 + 8 ALA 6 ALA 9 -0.92453 + 9 ALA 7 ALA 9 -1.42640 + 10 ALA 8 ALA 10 -0.66639 + 11 ALA 14 ALA 16 -1.26826 + 12 ALA 14 ALA 17 -0.63489 + 13 ALA 15 ALA 17 -1.41159 + 14 ALA 16 ALA 18 -0.51670 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4034518723911 + VDW energy between peptide-group centers: -20.4922491804122 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.13269 + 2 ALA 3 ALA 6 -0.50955 + 3 ALA 4 ALA 6 -1.21593 + 4 ALA 4 ALA 7 -0.55110 + 5 ALA 5 ALA 7 -1.07745 + 6 ALA 5 ALA 8 -0.60595 + 7 ALA 6 ALA 8 -1.37477 + 8 ALA 6 ALA 9 -0.74721 + 9 ALA 7 ALA 9 -1.46696 + 10 ALA 7 ALA 10 -0.40970 + 11 ALA 8 ALA 10 -0.90543 + 12 ALA 14 ALA 16 -1.23035 + 13 ALA 14 ALA 17 -0.40620 + 14 ALA 15 ALA 17 -1.23534 + 15 ALA 15 ALA 18 -0.52429 + 16 ALA 16 ALA 18 -1.09586 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.13269 + 2 ALA 3 ALA 6 -0.50955 + 3 ALA 4 ALA 6 -1.21593 + 4 ALA 4 ALA 7 -0.55110 + 5 ALA 5 ALA 7 -1.07745 + 6 ALA 5 ALA 8 -0.60595 + 7 ALA 6 ALA 8 -1.37477 + 8 ALA 6 ALA 9 -0.74721 + 9 ALA 7 ALA 9 -1.46696 + 10 ALA 7 ALA 10 -0.40970 + 11 ALA 8 ALA 10 -0.90543 + 12 ALA 14 ALA 16 -1.23035 + 13 ALA 14 ALA 17 -0.40620 + 14 ALA 15 ALA 17 -1.23534 + 15 ALA 15 ALA 18 -0.52429 + 16 ALA 16 ALA 18 -1.09586 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4685002731399 + VDW energy between peptide-group centers: -18.0318330495624 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.85176 + 2 ALA 3 ALA 6 -0.35548 + 3 ALA 4 ALA 6 -1.26379 + 4 ALA 4 ALA 7 -0.68342 + 5 ALA 5 ALA 7 -1.34754 + 6 ALA 5 ALA 8 -0.64332 + 7 ALA 6 ALA 8 -1.33566 + 8 ALA 6 ALA 9 -0.56155 + 9 ALA 7 ALA 9 -1.22768 + 10 ALA 8 ALA 10 -0.75317 + 11 ALA 15 ALA 17 -1.75890 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.85176 + 2 ALA 3 ALA 6 -0.35548 + 3 ALA 4 ALA 6 -1.26379 + 4 ALA 4 ALA 7 -0.68342 + 5 ALA 5 ALA 7 -1.34754 + 6 ALA 5 ALA 8 -0.64332 + 7 ALA 6 ALA 8 -1.33566 + 8 ALA 6 ALA 9 -0.56155 + 9 ALA 7 ALA 9 -1.22768 + 10 ALA 8 ALA 10 -0.75317 + 11 ALA 15 ALA 17 -1.75890 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6067584756571 + VDW energy between peptide-group centers: -16.5888408858767 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.76903 + 2 ALA 4 ALA 6 -1.42126 + 3 ALA 4 ALA 7 -0.75522 + 4 ALA 5 ALA 7 -1.49066 + 5 ALA 5 ALA 8 -0.70136 + 6 ALA 6 ALA 8 -1.38750 + 7 ALA 6 ALA 9 -0.60318 + 8 ALA 7 ALA 9 -1.27659 + 9 ALA 8 ALA 10 -0.55530 + 10 ALA 15 ALA 17 -1.12162 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.76903 + 2 ALA 4 ALA 6 -1.42126 + 3 ALA 4 ALA 7 -0.75522 + 4 ALA 5 ALA 7 -1.49066 + 5 ALA 5 ALA 8 -0.70136 + 6 ALA 6 ALA 8 -1.38750 + 7 ALA 6 ALA 9 -0.60318 + 8 ALA 7 ALA 9 -1.27659 + 9 ALA 8 ALA 10 -0.55530 + 10 ALA 15 ALA 17 -1.12162 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 5 ALA 17 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2066602440815 + VDW energy between peptide-group centers: -18.9706816100752 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.87323 + 2 ALA 3 ALA 6 -0.33615 + 3 ALA 4 ALA 6 -1.49937 + 4 ALA 4 ALA 7 -0.59570 + 5 ALA 5 ALA 7 -1.07770 + 6 ALA 5 ALA 8 -0.54722 + 7 ALA 6 ALA 8 -1.16076 + 8 ALA 6 ALA 9 -0.53511 + 9 ALA 7 ALA 9 -0.99506 + 10 ALA 8 ALA 10 -0.62722 + 11 ALA 15 ALA 17 -0.59095 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.87323 + 2 ALA 3 ALA 6 -0.33615 + 3 ALA 4 ALA 6 -1.49937 + 4 ALA 4 ALA 7 -0.59570 + 5 ALA 5 ALA 7 -1.07770 + 6 ALA 5 ALA 8 -0.54722 + 7 ALA 6 ALA 8 -1.16076 + 8 ALA 6 ALA 9 -0.53511 + 9 ALA 7 ALA 9 -0.99506 + 10 ALA 8 ALA 10 -0.62722 + 11 ALA 15 ALA 17 -0.59095 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.7875329152620 + VDW energy between peptide-group centers: -18.5053201000816 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24677 + 2 ALA 3 ALA 6 -0.45070 + 3 ALA 4 ALA 6 -1.11246 + 4 ALA 4 ALA 7 -0.63637 + 5 ALA 5 ALA 7 -1.64380 + 6 ALA 5 ALA 8 -0.87097 + 7 ALA 6 ALA 8 -1.34654 + 8 ALA 6 ALA 9 -0.73678 + 9 ALA 7 ALA 9 -1.36936 + 10 ALA 14 ALA 16 -0.82733 + 11 ALA 15 ALA 17 -0.69903 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24677 + 2 ALA 3 ALA 6 -0.45070 + 3 ALA 4 ALA 6 -1.11246 + 4 ALA 4 ALA 7 -0.63637 + 5 ALA 5 ALA 7 -1.64380 + 6 ALA 5 ALA 8 -0.87097 + 7 ALA 6 ALA 8 -1.34654 + 8 ALA 6 ALA 9 -0.73678 + 9 ALA 7 ALA 9 -1.36936 + 10 ALA 14 ALA 16 -0.82733 + 11 ALA 15 ALA 17 -0.69903 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.5364321813860 + VDW energy between peptide-group centers: -12.9031094773587 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.27079 + 2 ALA 3 ALA 6 -0.58032 + 3 ALA 4 ALA 6 -1.59250 + 4 ALA 4 ALA 7 -0.51977 + 5 ALA 5 ALA 7 -1.15410 + 6 ALA 5 ALA 8 -0.53301 + 7 ALA 6 ALA 8 -1.44154 + 8 ALA 6 ALA 9 -0.47734 + 9 ALA 7 ALA 9 -0.89330 + 10 ALA 8 ALA 10 -0.58082 + 11 ALA 15 ALA 17 -2.15806 + 12 ALA 15 ALA 18 -0.87873 + 13 ALA 16 ALA 18 -1.86223 + 14 ALA 18 ALA 20 -1.40580 + 15 ALA 19 ALA 21 -0.64978 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.27079 + 2 ALA 3 ALA 6 -0.58032 + 3 ALA 4 ALA 6 -1.59250 + 4 ALA 4 ALA 7 -0.51977 + 5 ALA 5 ALA 7 -1.15410 + 6 ALA 5 ALA 8 -0.53301 + 7 ALA 6 ALA 8 -1.44154 + 8 ALA 6 ALA 9 -0.47734 + 9 ALA 7 ALA 9 -0.89330 + 10 ALA 8 ALA 10 -0.58082 + 11 ALA 15 ALA 17 -2.15806 + 12 ALA 15 ALA 18 -0.87873 + 13 ALA 16 ALA 18 -1.86223 + 14 ALA 18 ALA 20 -1.40580 + 15 ALA 19 ALA 21 -0.64978 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 2636.37 +Momenta zeroed out, time 2636.37 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9845435324217 + VDW energy between peptide-group centers: -19.0289604093349 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26507 + 2 ALA 3 ALA 6 -0.51274 + 3 ALA 4 ALA 6 -1.03590 + 4 ALA 4 ALA 7 -0.62413 + 5 ALA 5 ALA 7 -1.47282 + 6 ALA 5 ALA 8 -0.74566 + 7 ALA 6 ALA 8 -1.26618 + 8 ALA 6 ALA 9 -0.67350 + 9 ALA 7 ALA 9 -1.49253 + 10 ALA 16 ALA 18 -1.05093 + 11 ALA 18 ALA 20 -0.75284 + 12 ALA 18 ALA 21 -0.44693 + 13 ALA 19 ALA 21 -1.75992 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26507 + 2 ALA 3 ALA 6 -0.51274 + 3 ALA 4 ALA 6 -1.03590 + 4 ALA 4 ALA 7 -0.62413 + 5 ALA 5 ALA 7 -1.47282 + 6 ALA 5 ALA 8 -0.74566 + 7 ALA 6 ALA 8 -1.26618 + 8 ALA 6 ALA 9 -0.67350 + 9 ALA 7 ALA 9 -1.49253 + 10 ALA 16 ALA 18 -1.05093 + 11 ALA 18 ALA 20 -0.75284 + 12 ALA 18 ALA 21 -0.44693 + 13 ALA 19 ALA 21 -1.75992 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5441126267460 + VDW energy between peptide-group centers: -20.4576143844302 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54830 + 2 ALA 3 ALA 5 -1.08951 + 3 ALA 3 ALA 6 -0.62999 + 4 ALA 4 ALA 6 -1.35785 + 5 ALA 5 ALA 7 -0.52800 + 6 ALA 6 ALA 8 -1.10647 + 7 ALA 6 ALA 9 -0.58354 + 8 ALA 7 ALA 9 -1.24751 + 9 ALA 8 ALA 10 -0.61097 + 10 ALA 14 ALA 16 -0.85167 + 11 ALA 15 ALA 18 -0.44935 + 12 ALA 16 ALA 18 -1.09121 + 13 ALA 19 ALA 21 -1.78255 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54830 + 2 ALA 3 ALA 5 -1.08951 + 3 ALA 3 ALA 6 -0.62999 + 4 ALA 4 ALA 6 -1.35785 + 5 ALA 5 ALA 7 -0.52800 + 6 ALA 6 ALA 8 -1.10647 + 7 ALA 6 ALA 9 -0.58354 + 8 ALA 7 ALA 9 -1.24751 + 9 ALA 8 ALA 10 -0.61097 + 10 ALA 14 ALA 16 -0.85167 + 11 ALA 15 ALA 18 -0.44935 + 12 ALA 16 ALA 18 -1.09121 + 13 ALA 19 ALA 21 -1.78255 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 14 ALA 16 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2555379793552 + VDW energy between peptide-group centers: -15.8160039651783 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55670 + 2 ALA 3 ALA 5 -1.53128 + 3 ALA 3 ALA 6 -0.59419 + 4 ALA 4 ALA 6 -1.34047 + 5 ALA 5 ALA 7 -1.31770 + 6 ALA 5 ALA 8 -0.38904 + 7 ALA 6 ALA 8 -1.67004 + 8 ALA 6 ALA 9 -0.76495 + 9 ALA 7 ALA 9 -1.67801 + 10 ALA 8 ALA 10 -0.55162 + 11 ALA 15 ALA 18 -0.32854 + 12 ALA 16 ALA 18 -0.73355 + 13 ALA 19 ALA 21 -0.99216 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55670 + 2 ALA 3 ALA 5 -1.53128 + 3 ALA 3 ALA 6 -0.59419 + 4 ALA 4 ALA 6 -1.34047 + 5 ALA 5 ALA 7 -1.31770 + 6 ALA 5 ALA 8 -0.38904 + 7 ALA 6 ALA 8 -1.67004 + 8 ALA 6 ALA 9 -0.76495 + 9 ALA 7 ALA 9 -1.67801 + 10 ALA 8 ALA 10 -0.55162 + 11 ALA 15 ALA 18 -0.32854 + 12 ALA 16 ALA 18 -0.73355 + 13 ALA 19 ALA 21 -0.99216 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3923902734819 + VDW energy between peptide-group centers: -21.3583359283418 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99893 + 2 ALA 4 ALA 6 -0.90663 + 3 ALA 5 ALA 7 -0.83079 + 4 ALA 5 ALA 8 -0.38188 + 5 ALA 6 ALA 8 -1.31837 + 6 ALA 6 ALA 9 -0.49267 + 7 ALA 7 ALA 9 -0.99946 + 8 ALA 8 ALA 10 -0.54445 + 9 ALA 19 ALA 21 -0.75018 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99893 + 2 ALA 4 ALA 6 -0.90663 + 3 ALA 5 ALA 7 -0.83079 + 4 ALA 5 ALA 8 -0.38188 + 5 ALA 6 ALA 8 -1.31837 + 6 ALA 6 ALA 9 -0.49267 + 7 ALA 7 ALA 9 -0.99946 + 8 ALA 8 ALA 10 -0.54445 + 9 ALA 19 ALA 21 -0.75018 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.9211692927320 + VDW energy between peptide-group centers: -20.3461398402083 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69890 + 2 ALA 3 ALA 5 -1.47699 + 3 ALA 3 ALA 6 -0.68874 + 4 ALA 4 ALA 6 -1.26116 + 5 ALA 4 ALA 7 -0.65022 + 6 ALA 5 ALA 7 -1.34708 + 7 ALA 5 ALA 8 -1.00777 + 8 ALA 6 ALA 8 -1.57785 + 9 ALA 6 ALA 9 -0.62979 + 10 ALA 7 ALA 9 -1.00142 + 11 ALA 14 ALA 16 -0.61519 + 12 ALA 15 ALA 17 -0.64340 + 13 ALA 15 ALA 18 -0.34612 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69890 + 2 ALA 3 ALA 5 -1.47699 + 3 ALA 3 ALA 6 -0.68874 + 4 ALA 4 ALA 6 -1.26116 + 5 ALA 4 ALA 7 -0.65022 + 6 ALA 5 ALA 7 -1.34708 + 7 ALA 5 ALA 8 -1.00777 + 8 ALA 6 ALA 8 -1.57785 + 9 ALA 6 ALA 9 -0.62979 + 10 ALA 7 ALA 9 -1.00142 + 11 ALA 14 ALA 16 -0.61519 + 12 ALA 15 ALA 17 -0.64340 + 13 ALA 15 ALA 18 -0.34612 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1847787512201 + VDW energy between peptide-group centers: -21.3437768756701 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.82962 + 2 ALA 3 ALA 5 -0.96562 + 3 ALA 3 ALA 6 -0.61640 + 4 ALA 4 ALA 6 -1.50417 + 5 ALA 4 ALA 7 -0.80436 + 6 ALA 5 ALA 7 -1.20089 + 7 ALA 5 ALA 8 -0.55469 + 8 ALA 6 ALA 8 -1.23491 + 9 ALA 6 ALA 9 -0.31177 + 10 ALA 7 ALA 9 -0.65440 + 11 ALA 15 ALA 17 -0.61345 + 12 ALA 15 ALA 18 -0.59952 + 13 ALA 16 ALA 18 -0.76530 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.82962 + 2 ALA 3 ALA 5 -0.96562 + 3 ALA 3 ALA 6 -0.61640 + 4 ALA 4 ALA 6 -1.50417 + 5 ALA 4 ALA 7 -0.80436 + 6 ALA 5 ALA 7 -1.20089 + 7 ALA 5 ALA 8 -0.55469 + 8 ALA 6 ALA 8 -1.23491 + 9 ALA 6 ALA 9 -0.31177 + 10 ALA 7 ALA 9 -0.65440 + 11 ALA 15 ALA 17 -0.61345 + 12 ALA 15 ALA 18 -0.59952 + 13 ALA 16 ALA 18 -0.76530 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.6869767455763 + VDW energy between peptide-group centers: -18.6769564903456 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.31656 + 2 ALA 2 ALA 5 -0.67905 + 3 ALA 3 ALA 5 -1.39772 + 4 ALA 3 ALA 6 -0.56309 + 5 ALA 4 ALA 6 -1.22412 + 6 ALA 4 ALA 7 -0.54427 + 7 ALA 5 ALA 7 -1.44381 + 8 ALA 5 ALA 8 -0.45751 + 9 ALA 6 ALA 8 -0.97180 + 10 ALA 6 ALA 9 -0.36741 + 11 ALA 7 ALA 9 -1.17228 + 12 ALA 8 ALA 10 -0.55341 + 13 ALA 14 ALA 16 -0.74297 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.31656 + 2 ALA 2 ALA 5 -0.67905 + 3 ALA 3 ALA 5 -1.39772 + 4 ALA 3 ALA 6 -0.56309 + 5 ALA 4 ALA 6 -1.22412 + 6 ALA 4 ALA 7 -0.54427 + 7 ALA 5 ALA 7 -1.44381 + 8 ALA 5 ALA 8 -0.45751 + 9 ALA 6 ALA 8 -0.97180 + 10 ALA 6 ALA 9 -0.36741 + 11 ALA 7 ALA 9 -1.17228 + 12 ALA 8 ALA 10 -0.55341 + 13 ALA 14 ALA 16 -0.74297 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 15 ALA 17 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9146779948432 + VDW energy between peptide-group centers: -18.5884657813621 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65405 + 2 ALA 3 ALA 5 -1.51730 + 3 ALA 3 ALA 6 -0.67745 + 4 ALA 4 ALA 6 -1.32639 + 5 ALA 4 ALA 7 -0.56939 + 6 ALA 5 ALA 7 -1.29784 + 7 ALA 5 ALA 8 -0.75960 + 8 ALA 6 ALA 8 -1.36955 + 9 ALA 6 ALA 9 -0.49493 + 10 ALA 7 ALA 9 -0.91673 + 11 ALA 8 ALA 10 -0.84148 + 12 ALA 14 ALA 16 -0.75986 + 13 ALA 15 ALA 17 -0.69107 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65405 + 2 ALA 3 ALA 5 -1.51730 + 3 ALA 3 ALA 6 -0.67745 + 4 ALA 4 ALA 6 -1.32639 + 5 ALA 4 ALA 7 -0.56939 + 6 ALA 5 ALA 7 -1.29784 + 7 ALA 5 ALA 8 -0.75960 + 8 ALA 6 ALA 8 -1.36955 + 9 ALA 6 ALA 9 -0.49493 + 10 ALA 7 ALA 9 -0.91673 + 11 ALA 8 ALA 10 -0.84148 + 12 ALA 14 ALA 16 -0.75986 + 13 ALA 15 ALA 17 -0.69107 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.7368248556786 + VDW energy between peptide-group centers: -16.9188708899030 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -2.03681 + 2 ALA 3 ALA 6 -0.79844 + 3 ALA 4 ALA 6 -1.01590 + 4 ALA 4 ALA 7 -0.68873 + 5 ALA 5 ALA 7 -1.50542 + 6 ALA 5 ALA 8 -0.59676 + 7 ALA 6 ALA 8 -0.86993 + 8 ALA 6 ALA 9 -0.54427 + 9 ALA 7 ALA 9 -1.53383 + 10 ALA 8 ALA 10 -0.51507 + 11 ALA 14 ALA 16 -0.87426 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -2.03681 + 2 ALA 3 ALA 6 -0.79844 + 3 ALA 4 ALA 6 -1.01590 + 4 ALA 4 ALA 7 -0.68873 + 5 ALA 5 ALA 7 -1.50542 + 6 ALA 5 ALA 8 -0.59676 + 7 ALA 6 ALA 8 -0.86993 + 8 ALA 6 ALA 9 -0.54427 + 9 ALA 7 ALA 9 -1.53383 + 10 ALA 8 ALA 10 -0.51507 + 11 ALA 14 ALA 16 -0.87426 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4065299071656 + VDW energy between peptide-group centers: -18.4955505582152 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53614 + 2 ALA 3 ALA 5 -1.03697 + 3 ALA 3 ALA 6 -0.58761 + 4 ALA 4 ALA 6 -1.39468 + 5 ALA 4 ALA 7 -0.59337 + 6 ALA 5 ALA 7 -1.19564 + 7 ALA 5 ALA 8 -0.51826 + 8 ALA 6 ALA 8 -1.44278 + 9 ALA 6 ALA 9 -0.83101 + 10 ALA 7 ALA 9 -1.64551 + 11 ALA 7 ALA 10 -0.30237 + 12 ALA 8 ALA 10 -0.72269 + 13 ALA 14 ALA 16 -1.01114 + 14 ALA 15 ALA 17 -0.72113 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53614 + 2 ALA 3 ALA 5 -1.03697 + 3 ALA 3 ALA 6 -0.58761 + 4 ALA 4 ALA 6 -1.39468 + 5 ALA 4 ALA 7 -0.59337 + 6 ALA 5 ALA 7 -1.19564 + 7 ALA 5 ALA 8 -0.51826 + 8 ALA 6 ALA 8 -1.44278 + 9 ALA 6 ALA 9 -0.83101 + 10 ALA 7 ALA 9 -1.64551 + 11 ALA 7 ALA 10 -0.30237 + 12 ALA 8 ALA 10 -0.72269 + 13 ALA 14 ALA 16 -1.01114 + 14 ALA 15 ALA 17 -0.72113 +Helix 1 3 11 + UNRES seq: + helix 4 12 +Velocities reset to random values, time 2730.49 +Momenta zeroed out, time 2730.49 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7679839121567 + VDW energy between peptide-group centers: -19.7268264690190 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68310 + 2 ALA 3 ALA 5 -0.93842 + 3 ALA 4 ALA 6 -1.15033 + 4 ALA 4 ALA 7 -0.46060 + 5 ALA 5 ALA 7 -1.32891 + 6 ALA 5 ALA 8 -0.47483 + 7 ALA 6 ALA 8 -1.08227 + 8 ALA 6 ALA 9 -0.58990 + 9 ALA 7 ALA 9 -1.58155 + 10 ALA 7 ALA 10 -0.61123 + 11 ALA 8 ALA 10 -1.06773 + 12 ALA 14 ALA 16 -1.13243 + 13 ALA 15 ALA 17 -0.87439 + 14 ALA 16 ALA 18 -0.62130 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68310 + 2 ALA 3 ALA 5 -0.93842 + 3 ALA 4 ALA 6 -1.15033 + 4 ALA 4 ALA 7 -0.46060 + 5 ALA 5 ALA 7 -1.32891 + 6 ALA 5 ALA 8 -0.47483 + 7 ALA 6 ALA 8 -1.08227 + 8 ALA 6 ALA 9 -0.58990 + 9 ALA 7 ALA 9 -1.58155 + 10 ALA 7 ALA 10 -0.61123 + 11 ALA 8 ALA 10 -1.06773 + 12 ALA 14 ALA 16 -1.13243 + 13 ALA 15 ALA 17 -0.87439 + 14 ALA 16 ALA 18 -0.62130 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2151694412539 + VDW energy between peptide-group centers: -19.8654209685769 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.35797 + 2 ALA 3 ALA 6 -0.59317 + 3 ALA 4 ALA 6 -1.16985 + 4 ALA 4 ALA 7 -0.46945 + 5 ALA 5 ALA 7 -1.24909 + 6 ALA 5 ALA 8 -0.43623 + 7 ALA 6 ALA 8 -1.07652 + 8 ALA 6 ALA 9 -0.42511 + 9 ALA 7 ALA 9 -1.26905 + 10 ALA 7 ALA 10 -0.58053 + 11 ALA 8 ALA 10 -1.24383 + 12 ALA 15 ALA 17 -0.52852 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.35797 + 2 ALA 3 ALA 6 -0.59317 + 3 ALA 4 ALA 6 -1.16985 + 4 ALA 4 ALA 7 -0.46945 + 5 ALA 5 ALA 7 -1.24909 + 6 ALA 5 ALA 8 -0.43623 + 7 ALA 6 ALA 8 -1.07652 + 8 ALA 6 ALA 9 -0.42511 + 9 ALA 7 ALA 9 -1.26905 + 10 ALA 7 ALA 10 -0.58053 + 11 ALA 8 ALA 10 -1.24383 + 12 ALA 15 ALA 17 -0.52852 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3796452352311 + VDW energy between peptide-group centers: -17.6238067593382 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.51431 + 2 ALA 3 ALA 6 -0.74263 + 3 ALA 4 ALA 6 -1.35630 + 4 ALA 4 ALA 7 -0.81089 + 5 ALA 5 ALA 7 -1.59403 + 6 ALA 5 ALA 8 -0.55650 + 7 ALA 6 ALA 8 -1.17669 + 8 ALA 6 ALA 9 -0.39158 + 9 ALA 7 ALA 9 -1.19048 + 10 ALA 8 ALA 10 -0.52620 + 11 ALA 14 ALA 16 -0.80657 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.51431 + 2 ALA 3 ALA 6 -0.74263 + 3 ALA 4 ALA 6 -1.35630 + 4 ALA 4 ALA 7 -0.81089 + 5 ALA 5 ALA 7 -1.59403 + 6 ALA 5 ALA 8 -0.55650 + 7 ALA 6 ALA 8 -1.17669 + 8 ALA 6 ALA 9 -0.39158 + 9 ALA 7 ALA 9 -1.19048 + 10 ALA 8 ALA 10 -0.52620 + 11 ALA 14 ALA 16 -0.80657 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0761638102459 + VDW energy between peptide-group centers: -19.2186125262547 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.00121 + 2 ALA 3 ALA 6 -0.38399 + 3 ALA 4 ALA 6 -1.13859 + 4 ALA 4 ALA 7 -0.50511 + 5 ALA 5 ALA 7 -1.20497 + 6 ALA 5 ALA 8 -0.66087 + 7 ALA 6 ALA 8 -1.35309 + 8 ALA 6 ALA 9 -0.65740 + 9 ALA 7 ALA 9 -1.33412 + 10 ALA 8 ALA 10 -0.54092 + 11 ALA 14 ALA 16 -0.80438 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.00121 + 2 ALA 3 ALA 6 -0.38399 + 3 ALA 4 ALA 6 -1.13859 + 4 ALA 4 ALA 7 -0.50511 + 5 ALA 5 ALA 7 -1.20497 + 6 ALA 5 ALA 8 -0.66087 + 7 ALA 6 ALA 8 -1.35309 + 8 ALA 6 ALA 9 -0.65740 + 9 ALA 7 ALA 9 -1.33412 + 10 ALA 8 ALA 10 -0.54092 + 11 ALA 14 ALA 16 -0.80438 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 14 ALA 16 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9056321437773 + VDW energy between peptide-group centers: -14.6330090365676 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16184 + 2 ALA 4 ALA 6 -1.02083 + 3 ALA 4 ALA 7 -0.53895 + 4 ALA 5 ALA 7 -1.85292 + 5 ALA 5 ALA 8 -0.81538 + 6 ALA 6 ALA 8 -1.35228 + 7 ALA 6 ALA 9 -0.49305 + 8 ALA 7 ALA 9 -1.36061 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16184 + 2 ALA 4 ALA 6 -1.02083 + 3 ALA 4 ALA 7 -0.53895 + 4 ALA 5 ALA 7 -1.85292 + 5 ALA 5 ALA 8 -0.81538 + 6 ALA 6 ALA 8 -1.35228 + 7 ALA 6 ALA 9 -0.49305 + 8 ALA 7 ALA 9 -1.36061 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2165178938782 + VDW energy between peptide-group centers: -19.0373888612934 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05600 + 2 ALA 3 ALA 6 -0.34367 + 3 ALA 4 ALA 6 -1.10101 + 4 ALA 4 ALA 7 -0.34198 + 5 ALA 5 ALA 7 -1.17492 + 6 ALA 5 ALA 8 -0.42259 + 7 ALA 6 ALA 8 -1.12993 + 8 ALA 7 ALA 9 -0.93947 + 9 ALA 8 ALA 10 -0.82038 + 10 ALA 14 ALA 16 -0.60233 + 11 ALA 17 ALA 19 -0.77663 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05600 + 2 ALA 3 ALA 6 -0.34367 + 3 ALA 4 ALA 6 -1.10101 + 4 ALA 4 ALA 7 -0.34198 + 5 ALA 5 ALA 7 -1.17492 + 6 ALA 5 ALA 8 -0.42259 + 7 ALA 6 ALA 8 -1.12993 + 8 ALA 7 ALA 9 -0.93947 + 9 ALA 8 ALA 10 -0.82038 + 10 ALA 14 ALA 16 -0.60233 + 11 ALA 17 ALA 19 -0.77663 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0497992754405 + VDW energy between peptide-group centers: -19.5503757206112 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.29622 + 2 ALA 3 ALA 6 -0.97010 + 3 ALA 4 ALA 6 -1.54705 + 4 ALA 4 ALA 7 -0.75781 + 5 ALA 5 ALA 7 -1.18912 + 6 ALA 5 ALA 8 -0.61529 + 7 ALA 6 ALA 8 -1.37734 + 8 ALA 6 ALA 9 -0.43369 + 9 ALA 7 ALA 9 -0.98145 + 10 ALA 8 ALA 10 -0.77156 + 11 ALA 14 ALA 16 -0.86765 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.29622 + 2 ALA 3 ALA 6 -0.97010 + 3 ALA 4 ALA 6 -1.54705 + 4 ALA 4 ALA 7 -0.75781 + 5 ALA 5 ALA 7 -1.18912 + 6 ALA 5 ALA 8 -0.61529 + 7 ALA 6 ALA 8 -1.37734 + 8 ALA 6 ALA 9 -0.43369 + 9 ALA 7 ALA 9 -0.98145 + 10 ALA 8 ALA 10 -0.77156 + 11 ALA 14 ALA 16 -0.86765 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2110498704361 + VDW energy between peptide-group centers: -20.3983114890582 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.92171 + 2 ALA 3 ALA 6 -0.39615 + 3 ALA 4 ALA 6 -1.09294 + 4 ALA 4 ALA 7 -0.55447 + 5 ALA 5 ALA 7 -1.26886 + 6 ALA 5 ALA 8 -0.55928 + 7 ALA 6 ALA 8 -1.09732 + 8 ALA 6 ALA 9 -0.72929 + 9 ALA 7 ALA 9 -1.44885 + 10 ALA 8 ALA 10 -0.50451 + 11 ALA 14 ALA 16 -0.66931 + 12 ALA 18 ALA 20 -0.69731 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.92171 + 2 ALA 3 ALA 6 -0.39615 + 3 ALA 4 ALA 6 -1.09294 + 4 ALA 4 ALA 7 -0.55447 + 5 ALA 5 ALA 7 -1.26886 + 6 ALA 5 ALA 8 -0.55928 + 7 ALA 6 ALA 8 -1.09732 + 8 ALA 6 ALA 9 -0.72929 + 9 ALA 7 ALA 9 -1.44885 + 10 ALA 8 ALA 10 -0.50451 + 11 ALA 14 ALA 16 -0.66931 + 12 ALA 18 ALA 20 -0.69731 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 6 ALA 10 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7000218837681 + VDW energy between peptide-group centers: -19.4024422560709 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.60218 + 2 ALA 4 ALA 6 -0.90075 + 3 ALA 4 ALA 7 -0.40413 + 4 ALA 5 ALA 7 -1.35923 + 5 ALA 5 ALA 8 -0.50388 + 6 ALA 6 ALA 8 -1.27865 + 7 ALA 6 ALA 9 -0.82409 + 8 ALA 7 ALA 9 -1.51948 + 9 ALA 7 ALA 10 -0.37090 + 10 ALA 8 ALA 10 -0.66050 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.60218 + 2 ALA 4 ALA 6 -0.90075 + 3 ALA 4 ALA 7 -0.40413 + 4 ALA 5 ALA 7 -1.35923 + 5 ALA 5 ALA 8 -0.50388 + 6 ALA 6 ALA 8 -1.27865 + 7 ALA 6 ALA 9 -0.82409 + 8 ALA 7 ALA 9 -1.51948 + 9 ALA 7 ALA 10 -0.37090 + 10 ALA 8 ALA 10 -0.66050 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8140336942600 + VDW energy between peptide-group centers: -17.5078840782459 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.74834 + 2 ALA 4 ALA 6 -1.25614 + 3 ALA 4 ALA 7 -0.47935 + 4 ALA 5 ALA 7 -1.19839 + 5 ALA 5 ALA 8 -0.59187 + 6 ALA 6 ALA 8 -1.48176 + 7 ALA 7 ALA 9 -0.60605 + 8 ALA 8 ALA 10 -1.22556 + 9 ALA 17 ALA 19 -0.54030 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.74834 + 2 ALA 4 ALA 6 -1.25614 + 3 ALA 4 ALA 7 -0.47935 + 4 ALA 5 ALA 7 -1.19839 + 5 ALA 5 ALA 8 -0.59187 + 6 ALA 6 ALA 8 -1.48176 + 7 ALA 7 ALA 9 -0.60605 + 8 ALA 8 ALA 10 -1.22556 + 9 ALA 17 ALA 19 -0.54030 + UNRES seq: +Velocities reset to random values, time 2825.57 +Momenta zeroed out, time 2825.57 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 16 + 8 ALA 4 ALA 17 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 17 ALA 20 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0990393207500 + VDW energy between peptide-group centers: -20.1149070619588 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.96088 + 2 ALA 3 ALA 6 -0.35736 + 3 ALA 4 ALA 6 -1.18709 + 4 ALA 4 ALA 7 -0.60653 + 5 ALA 5 ALA 7 -1.23845 + 6 ALA 5 ALA 8 -0.52997 + 7 ALA 6 ALA 8 -1.07575 + 8 ALA 18 ALA 20 -0.91736 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.96088 + 2 ALA 3 ALA 6 -0.35736 + 3 ALA 4 ALA 6 -1.18709 + 4 ALA 4 ALA 7 -0.60653 + 5 ALA 5 ALA 7 -1.23845 + 6 ALA 5 ALA 8 -0.52997 + 7 ALA 6 ALA 8 -1.07575 + 8 ALA 18 ALA 20 -0.91736 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 7 ALA 9 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 11 ALA 13 + 13 D 12 ALA 14 + 14 ALA 14 ALA 16 + 15 ALA 17 ALA 19 + 16 ALA 17 ALA 20 + 17 ALA 17 ALA 21 + 18 ALA 18 ALA 20 + 19 ALA 18 ALA 21 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.43752790525719 + VDW energy between peptide-group centers: -17.1914258943001 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.72562 + 2 ALA 4 ALA 6 -1.20492 + 3 ALA 4 ALA 7 -0.31889 + 4 ALA 5 ALA 7 -0.82980 + 5 ALA 5 ALA 8 -0.34324 + 6 ALA 6 ALA 8 -1.19858 + 7 ALA 18 ALA 20 -0.78346 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.72562 + 2 ALA 4 ALA 6 -1.20492 + 3 ALA 4 ALA 7 -0.31889 + 4 ALA 5 ALA 7 -0.82980 + 5 ALA 5 ALA 8 -0.34324 + 6 ALA 6 ALA 8 -1.19858 + 7 ALA 18 ALA 20 -0.78346 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 7 ALA 9 + 10 ALA 8 ALA 10 + 11 ALA 9 ALA 11 + 12 ALA 9 D 12 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 ALA 14 ALA 16 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 17 ALA 20 + 20 ALA 17 ALA 21 + 21 ALA 18 ALA 20 + 22 ALA 18 ALA 21 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.5517306108006 + VDW energy between peptide-group centers: -17.8198214394642 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.80721 + 2 ALA 4 ALA 6 -1.08257 + 3 ALA 4 ALA 7 -0.36188 + 4 ALA 5 ALA 7 -1.13003 + 5 ALA 5 ALA 8 -0.38677 + 6 ALA 6 ALA 8 -1.09938 + 7 ALA 8 ALA 10 -0.63470 + 8 ALA 17 ALA 19 -0.81611 + 9 ALA 17 ALA 20 -0.31874 + 10 ALA 18 ALA 20 -1.48960 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.80721 + 2 ALA 4 ALA 6 -1.08257 + 3 ALA 4 ALA 7 -0.36188 + 4 ALA 5 ALA 7 -1.13003 + 5 ALA 5 ALA 8 -0.38677 + 6 ALA 6 ALA 8 -1.09938 + 7 ALA 8 ALA 10 -0.63470 + 8 ALA 17 ALA 19 -0.81611 + 9 ALA 17 ALA 20 -0.31874 + 10 ALA 18 ALA 20 -1.48960 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 13 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 10 D 12 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 17 ALA 21 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1508447044258 + VDW energy between peptide-group centers: -20.4287260297292 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.91110 + 2 ALA 4 ALA 6 -0.89564 + 3 ALA 4 ALA 7 -0.47227 + 4 ALA 5 ALA 7 -1.45331 + 5 ALA 5 ALA 8 -0.41619 + 6 ALA 6 ALA 8 -0.86021 + 7 ALA 7 ALA 9 -0.84408 + 8 ALA 8 ALA 10 -0.71897 + 9 ALA 16 ALA 18 -0.61394 + 10 ALA 17 ALA 19 -0.81824 + 11 ALA 18 ALA 20 -0.56947 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.91110 + 2 ALA 4 ALA 6 -0.89564 + 3 ALA 4 ALA 7 -0.47227 + 4 ALA 5 ALA 7 -1.45331 + 5 ALA 5 ALA 8 -0.41619 + 6 ALA 6 ALA 8 -0.86021 + 7 ALA 7 ALA 9 -0.84408 + 8 ALA 8 ALA 10 -0.71897 + 9 ALA 16 ALA 18 -0.61394 + 10 ALA 17 ALA 19 -0.81824 + 11 ALA 18 ALA 20 -0.56947 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 13 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 17 ALA 21 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9433416105954 + VDW energy between peptide-group centers: -22.0099400932045 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86788 + 2 ALA 4 ALA 6 -1.18919 + 3 ALA 4 ALA 7 -0.55542 + 4 ALA 5 ALA 7 -1.13258 + 5 ALA 5 ALA 8 -0.39826 + 6 ALA 6 ALA 8 -0.97099 + 7 ALA 6 ALA 9 -0.41552 + 8 ALA 7 ALA 9 -1.59242 + 9 ALA 8 ALA 10 -0.79601 + 10 ALA 8 ALA 13 -0.30721 + 11 ALA 15 ALA 18 -0.32601 + 12 ALA 16 ALA 18 -0.73488 + 13 ALA 17 ALA 19 -0.95913 + 14 ALA 17 ALA 20 -0.33460 + 15 ALA 18 ALA 20 -0.75376 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86788 + 2 ALA 4 ALA 6 -1.18919 + 3 ALA 4 ALA 7 -0.55542 + 4 ALA 5 ALA 7 -1.13258 + 5 ALA 5 ALA 8 -0.39826 + 6 ALA 6 ALA 8 -0.97099 + 7 ALA 6 ALA 9 -0.41552 + 8 ALA 7 ALA 9 -1.59242 + 9 ALA 8 ALA 10 -0.79601 + 10 ALA 8 ALA 13 -0.30721 + 11 ALA 15 ALA 18 -0.32601 + 12 ALA 16 ALA 18 -0.73488 + 13 ALA 17 ALA 19 -0.95913 + 14 ALA 17 ALA 20 -0.33460 + 15 ALA 18 ALA 20 -0.75376 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 10 D 12 + 23 ALA 13 ALA 15 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 17 ALA 21 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.6159797617696 + VDW energy between peptide-group centers: -24.1723622981903 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.95716 + 2 ALA 3 ALA 6 -0.49478 + 3 ALA 4 ALA 6 -1.22902 + 4 ALA 4 ALA 7 -0.57109 + 5 ALA 5 ALA 7 -1.07835 + 6 ALA 5 ALA 8 -0.69843 + 7 ALA 6 ALA 8 -1.52337 + 8 ALA 6 ALA 9 -0.85532 + 9 ALA 7 ALA 9 -1.22023 + 10 ALA 7 ALA 10 -0.54861 + 11 ALA 8 ALA 10 -1.05593 + 12 ALA 16 ALA 18 -0.93104 + 13 ALA 17 ALA 19 -0.83565 + 14 ALA 17 ALA 20 -0.61662 + 15 ALA 17 ALA 21 -0.98450 + 16 ALA 18 ALA 20 -1.39523 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.95716 + 2 ALA 3 ALA 6 -0.49478 + 3 ALA 4 ALA 6 -1.22902 + 4 ALA 4 ALA 7 -0.57109 + 5 ALA 5 ALA 7 -1.07835 + 6 ALA 5 ALA 8 -0.69843 + 7 ALA 6 ALA 8 -1.52337 + 8 ALA 6 ALA 9 -0.85532 + 9 ALA 7 ALA 9 -1.22023 + 10 ALA 7 ALA 10 -0.54861 + 11 ALA 8 ALA 10 -1.05593 + 12 ALA 16 ALA 18 -0.93104 + 13 ALA 17 ALA 21 -0.98450 + 14 ALA 18 ALA 20 -1.39523 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 8 ALA 13 + 21 ALA 9 ALA 11 + 22 ALA 9 D 12 + 23 ALA 10 D 12 + 24 ALA 11 ALA 13 + 25 D 12 ALA 14 + 26 ALA 14 ALA 19 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 15 ALA 19 + 30 ALA 16 ALA 18 + 31 ALA 16 ALA 19 + 32 ALA 17 ALA 19 + 33 ALA 17 ALA 20 + 34 ALA 17 ALA 21 + 35 ALA 18 ALA 20 + 36 ALA 18 ALA 21 + 37 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3193859837604 + VDW energy between peptide-group centers: -21.1808601260068 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.38402 + 2 ALA 3 ALA 6 -0.87887 + 3 ALA 4 ALA 6 -1.31007 + 4 ALA 4 ALA 7 -0.68320 + 5 ALA 5 ALA 7 -1.25929 + 6 ALA 5 ALA 8 -0.66100 + 7 ALA 6 ALA 8 -1.41256 + 8 ALA 6 ALA 9 -0.75723 + 9 ALA 7 ALA 9 -1.47702 + 10 ALA 7 ALA 10 -0.54973 + 11 ALA 8 ALA 10 -1.09923 + 12 ALA 16 ALA 18 -0.71500 + 13 ALA 17 ALA 19 -0.88345 + 14 ALA 17 ALA 20 -0.42116 + 15 ALA 18 ALA 20 -1.20955 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.38402 + 2 ALA 3 ALA 6 -0.87887 + 3 ALA 4 ALA 6 -1.31007 + 4 ALA 4 ALA 7 -0.68320 + 5 ALA 5 ALA 7 -1.25929 + 6 ALA 5 ALA 8 -0.66100 + 7 ALA 6 ALA 8 -1.41256 + 8 ALA 6 ALA 9 -0.75723 + 9 ALA 7 ALA 9 -1.47702 + 10 ALA 7 ALA 10 -0.54973 + 11 ALA 8 ALA 10 -1.09923 + 12 ALA 16 ALA 18 -0.71500 + 13 ALA 17 ALA 19 -0.88345 + 14 ALA 17 ALA 20 -0.42116 + 15 ALA 18 ALA 20 -1.20955 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 7 ALA 11 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8731127604401 + VDW energy between peptide-group centers: -20.5036941170755 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.93111 + 2 ALA 3 ALA 6 -0.41609 + 3 ALA 4 ALA 6 -1.32560 + 4 ALA 4 ALA 7 -0.46744 + 5 ALA 5 ALA 7 -0.98064 + 6 ALA 5 ALA 8 -0.37248 + 7 ALA 6 ALA 8 -1.14991 + 8 ALA 6 ALA 9 -0.48411 + 9 ALA 7 ALA 9 -1.20351 + 10 ALA 7 ALA 10 -0.37926 + 11 ALA 8 ALA 10 -0.95170 + 12 ALA 16 ALA 18 -0.86836 + 13 ALA 16 ALA 19 -0.44406 + 14 ALA 17 ALA 19 -1.56580 + 15 ALA 17 ALA 20 -0.51600 + 16 ALA 18 ALA 20 -0.98400 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.93111 + 2 ALA 3 ALA 6 -0.41609 + 3 ALA 4 ALA 6 -1.32560 + 4 ALA 4 ALA 7 -0.46744 + 5 ALA 5 ALA 7 -0.98064 + 6 ALA 5 ALA 8 -0.37248 + 7 ALA 6 ALA 8 -1.14991 + 8 ALA 6 ALA 9 -0.48411 + 9 ALA 7 ALA 9 -1.20351 + 10 ALA 7 ALA 10 -0.37926 + 11 ALA 8 ALA 10 -0.95170 + 12 ALA 16 ALA 18 -0.86836 + 13 ALA 16 ALA 19 -0.44406 + 14 ALA 17 ALA 19 -1.56580 + 15 ALA 17 ALA 20 -0.51600 + 16 ALA 18 ALA 20 -0.98400 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0094585300139 + VDW energy between peptide-group centers: -20.2991905160174 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05369 + 2 ALA 4 ALA 6 -1.19409 + 3 ALA 4 ALA 7 -0.60541 + 4 ALA 5 ALA 7 -1.35150 + 5 ALA 5 ALA 8 -0.58526 + 6 ALA 6 ALA 8 -1.10790 + 7 ALA 6 ALA 9 -0.54037 + 8 ALA 7 ALA 9 -1.33348 + 9 ALA 8 ALA 10 -0.63230 + 10 ALA 16 ALA 18 -0.70013 + 11 ALA 17 ALA 19 -0.78437 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05369 + 2 ALA 4 ALA 6 -1.19409 + 3 ALA 4 ALA 7 -0.60541 + 4 ALA 5 ALA 7 -1.35150 + 5 ALA 5 ALA 8 -0.58526 + 6 ALA 6 ALA 8 -1.10790 + 7 ALA 6 ALA 9 -0.54037 + 8 ALA 7 ALA 9 -1.33348 + 9 ALA 8 ALA 10 -0.63230 + 10 ALA 16 ALA 18 -0.70013 + 11 ALA 17 ALA 19 -0.78437 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 19 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0164327765252 + VDW energy between peptide-group centers: -19.2139899410512 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.10044 + 2 ALA 3 ALA 6 -0.44453 + 3 ALA 4 ALA 6 -1.48970 + 4 ALA 4 ALA 7 -0.64701 + 5 ALA 5 ALA 7 -1.33521 + 6 ALA 5 ALA 8 -0.89207 + 7 ALA 6 ALA 8 -1.62382 + 8 ALA 6 ALA 9 -0.42278 + 9 ALA 7 ALA 9 -0.78203 + 10 ALA 8 ALA 10 -0.55362 + 11 ALA 16 ALA 18 -0.82438 + 12 ALA 17 ALA 19 -0.84054 + 13 ALA 18 ALA 20 -0.55194 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.10044 + 2 ALA 3 ALA 6 -0.44453 + 3 ALA 4 ALA 6 -1.48970 + 4 ALA 4 ALA 7 -0.64701 + 5 ALA 5 ALA 7 -1.33521 + 6 ALA 5 ALA 8 -0.89207 + 7 ALA 6 ALA 8 -1.62382 + 8 ALA 6 ALA 9 -0.42278 + 9 ALA 7 ALA 9 -0.78203 + 10 ALA 8 ALA 10 -0.55362 + 11 ALA 16 ALA 18 -0.82438 + 12 ALA 17 ALA 19 -0.84054 + 13 ALA 18 ALA 20 -0.55194 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 2918.35 +Momenta zeroed out, time 2918.35 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 10 D 12 + 14 ALA 11 ALA 13 + 15 ALA 14 ALA 19 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 15 ALA 19 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 16 ALA 20 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 17 ALA 21 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3566231016903 + VDW energy between peptide-group centers: -21.2403894119801 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19473 + 2 ALA 3 ALA 6 -0.51180 + 3 ALA 4 ALA 6 -1.27903 + 4 ALA 4 ALA 7 -0.49116 + 5 ALA 5 ALA 7 -1.22284 + 6 ALA 5 ALA 8 -0.47191 + 7 ALA 6 ALA 8 -1.25907 + 8 ALA 7 ALA 9 -0.83433 + 9 ALA 15 ALA 19 -0.36289 + 10 ALA 16 ALA 18 -1.23513 + 11 ALA 16 ALA 19 -0.49163 + 12 ALA 17 ALA 19 -1.30538 + 13 ALA 17 ALA 20 -0.72527 + 14 ALA 18 ALA 20 -1.27688 + 15 ALA 18 ALA 21 -0.36745 + 16 ALA 19 ALA 21 -0.84474 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19473 + 2 ALA 3 ALA 6 -0.51180 + 3 ALA 4 ALA 6 -1.27903 + 4 ALA 4 ALA 7 -0.49116 + 5 ALA 5 ALA 7 -1.22284 + 6 ALA 5 ALA 8 -0.47191 + 7 ALA 6 ALA 8 -1.25907 + 8 ALA 7 ALA 9 -0.83433 + 9 ALA 15 ALA 19 -0.36289 + 10 ALA 16 ALA 18 -1.23513 + 11 ALA 16 ALA 19 -0.49163 + 12 ALA 17 ALA 19 -1.30538 + 13 ALA 17 ALA 20 -0.72527 + 14 ALA 18 ALA 20 -1.27688 + 15 ALA 18 ALA 21 -0.36745 + 16 ALA 19 ALA 21 -0.84474 +Helix 1 3 9 +Helix 2 16 22 + UNRES seq: + helix 4 10 + helix 17 23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 16 ALA 20 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 17 ALA 21 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0330513106583 + VDW energy between peptide-group centers: -22.5069008628397 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.34254 + 2 ALA 3 ALA 6 -0.53689 + 3 ALA 4 ALA 6 -1.00759 + 4 ALA 4 ALA 7 -0.58325 + 5 ALA 5 ALA 7 -1.38478 + 6 ALA 5 ALA 8 -0.92853 + 7 ALA 6 ALA 8 -1.44547 + 8 ALA 6 ALA 9 -0.38884 + 9 ALA 7 ALA 9 -0.85259 + 10 ALA 14 ALA 19 -0.30311 + 11 ALA 15 ALA 19 -0.43948 + 12 ALA 16 ALA 18 -0.94770 + 13 ALA 16 ALA 19 -0.73529 + 14 ALA 17 ALA 19 -1.43720 + 15 ALA 17 ALA 20 -0.59254 + 16 ALA 18 ALA 20 -1.07073 + 17 ALA 18 ALA 21 -0.50763 + 18 ALA 19 ALA 21 -1.36832 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.34254 + 2 ALA 3 ALA 6 -0.53689 + 3 ALA 4 ALA 6 -1.00759 + 4 ALA 4 ALA 7 -0.58325 + 5 ALA 5 ALA 7 -1.38478 + 6 ALA 5 ALA 8 -0.92853 + 7 ALA 6 ALA 8 -1.44547 + 8 ALA 6 ALA 9 -0.38884 + 9 ALA 7 ALA 9 -0.85259 + 10 ALA 15 ALA 19 -0.43948 + 11 ALA 16 ALA 18 -0.94770 + 12 ALA 16 ALA 19 -0.73529 + 13 ALA 17 ALA 19 -1.43720 + 14 ALA 17 ALA 20 -0.59254 + 15 ALA 18 ALA 20 -1.07073 + 16 ALA 18 ALA 21 -0.50763 + 17 ALA 19 ALA 21 -1.36832 +Helix 1 3 9 +Helix 2 16 22 + UNRES seq: + helix 4 10 + helix 17 23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.0583896584966 + VDW energy between peptide-group centers: -21.4107637907057 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.18614 + 2 ALA 3 ALA 6 -0.45373 + 3 ALA 4 ALA 6 -1.34311 + 4 ALA 4 ALA 7 -0.61588 + 5 ALA 5 ALA 7 -1.41435 + 6 ALA 5 ALA 8 -0.71043 + 7 ALA 6 ALA 8 -1.33821 + 8 ALA 6 ALA 9 -0.75490 + 9 ALA 7 ALA 9 -1.50783 + 10 ALA 7 ALA 10 -0.33117 + 11 ALA 8 ALA 10 -0.80922 + 12 ALA 17 ALA 19 -0.90857 + 13 ALA 19 ALA 21 -1.04452 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.18614 + 2 ALA 3 ALA 6 -0.45373 + 3 ALA 4 ALA 6 -1.34311 + 4 ALA 4 ALA 7 -0.61588 + 5 ALA 5 ALA 7 -1.41435 + 6 ALA 5 ALA 8 -0.71043 + 7 ALA 6 ALA 8 -1.33821 + 8 ALA 6 ALA 9 -0.75490 + 9 ALA 7 ALA 9 -1.50783 + 10 ALA 7 ALA 10 -0.33117 + 11 ALA 8 ALA 10 -0.80922 + 12 ALA 17 ALA 19 -0.90857 + 13 ALA 19 ALA 21 -1.04452 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 6 ALA 10 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3397451346875 + VDW energy between peptide-group centers: -19.6640301311331 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.71533 + 2 ALA 4 ALA 6 -1.13867 + 3 ALA 4 ALA 7 -0.36283 + 4 ALA 5 ALA 7 -0.96901 + 5 ALA 5 ALA 8 -0.34366 + 6 ALA 6 ALA 8 -1.44654 + 7 ALA 6 ALA 9 -0.74356 + 8 ALA 7 ALA 9 -1.45984 + 9 ALA 7 ALA 10 -0.48333 + 10 ALA 8 ALA 10 -1.04836 + 11 ALA 16 ALA 18 -0.71635 + 12 ALA 17 ALA 19 -1.58586 + 13 ALA 17 ALA 20 -0.46523 + 14 ALA 18 ALA 20 -1.02967 + 15 ALA 18 ALA 21 -0.52904 + 16 ALA 19 ALA 21 -1.69576 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.71533 + 2 ALA 4 ALA 6 -1.13867 + 3 ALA 4 ALA 7 -0.36283 + 4 ALA 5 ALA 7 -0.96901 + 5 ALA 5 ALA 8 -0.34366 + 6 ALA 6 ALA 8 -1.44654 + 7 ALA 6 ALA 9 -0.74356 + 8 ALA 7 ALA 9 -1.45984 + 9 ALA 7 ALA 10 -0.48333 + 10 ALA 8 ALA 10 -1.04836 + 11 ALA 16 ALA 18 -0.71635 + 12 ALA 17 ALA 19 -1.58586 + 13 ALA 17 ALA 20 -0.46523 + 14 ALA 18 ALA 20 -1.02967 + 15 ALA 18 ALA 21 -0.52904 + 16 ALA 19 ALA 21 -1.69576 +Helix 1 3 11 +Helix 2 16 22 + UNRES seq: + helix 4 12 + helix 17 23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9218731928913 + VDW energy between peptide-group centers: -17.9787120608746 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.65142 + 2 ALA 3 ALA 6 -0.76100 + 3 ALA 4 ALA 6 -1.25528 + 4 ALA 4 ALA 7 -0.82193 + 5 ALA 5 ALA 7 -1.56108 + 6 ALA 5 ALA 8 -0.46562 + 7 ALA 6 ALA 8 -0.81601 + 8 ALA 6 ALA 9 -0.42431 + 9 ALA 7 ALA 9 -1.79769 + 10 ALA 7 ALA 10 -0.55134 + 11 ALA 8 ALA 10 -1.14464 + 12 ALA 16 ALA 18 -0.98801 + 13 ALA 17 ALA 20 -0.32577 + 14 ALA 18 ALA 20 -1.50929 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.65142 + 2 ALA 3 ALA 6 -0.76100 + 3 ALA 4 ALA 6 -1.25528 + 4 ALA 4 ALA 7 -0.82193 + 5 ALA 5 ALA 7 -1.56108 + 6 ALA 5 ALA 8 -0.46562 + 7 ALA 6 ALA 8 -0.81601 + 8 ALA 6 ALA 9 -0.42431 + 9 ALA 7 ALA 9 -1.79769 + 10 ALA 7 ALA 10 -0.55134 + 11 ALA 8 ALA 10 -1.14464 + 12 ALA 16 ALA 18 -0.98801 + 13 ALA 17 ALA 20 -0.32577 + 14 ALA 18 ALA 20 -1.50929 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.5999007772900 + VDW energy between peptide-group centers: -20.0906113237522 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.80702 + 2 ALA 3 ALA 6 -0.46851 + 3 ALA 4 ALA 6 -1.44966 + 4 ALA 4 ALA 7 -0.75657 + 5 ALA 5 ALA 7 -1.39443 + 6 ALA 5 ALA 8 -0.86599 + 7 ALA 6 ALA 8 -1.65043 + 8 ALA 6 ALA 9 -0.56864 + 9 ALA 7 ALA 9 -0.89818 + 10 ALA 8 ALA 10 -0.90894 + 11 ALA 16 ALA 18 -0.75798 + 12 ALA 17 ALA 19 -0.99094 + 13 ALA 17 ALA 20 -0.56503 + 14 ALA 18 ALA 20 -1.43719 + 15 ALA 18 ALA 21 -0.34429 + 16 ALA 19 ALA 21 -0.76245 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.80702 + 2 ALA 3 ALA 6 -0.46851 + 3 ALA 4 ALA 6 -1.44966 + 4 ALA 4 ALA 7 -0.75657 + 5 ALA 5 ALA 7 -1.39443 + 6 ALA 5 ALA 8 -0.86599 + 7 ALA 6 ALA 8 -1.65043 + 8 ALA 6 ALA 9 -0.56864 + 9 ALA 7 ALA 9 -0.89818 + 10 ALA 8 ALA 10 -0.90894 + 11 ALA 16 ALA 18 -0.75798 + 12 ALA 17 ALA 19 -0.99094 + 13 ALA 17 ALA 20 -0.56503 + 14 ALA 18 ALA 20 -1.43719 + 15 ALA 18 ALA 21 -0.34429 + 16 ALA 19 ALA 21 -0.76245 +Helix 1 3 10 +Helix 2 16 22 + UNRES seq: + helix 4 11 + helix 17 23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1693334112237 + VDW energy between peptide-group centers: -17.9990425281596 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.08825 + 2 ALA 4 ALA 7 -0.43254 + 3 ALA 5 ALA 7 -1.13463 + 4 ALA 5 ALA 8 -0.48799 + 5 ALA 6 ALA 8 -1.15124 + 6 ALA 6 ALA 9 -0.64959 + 7 ALA 7 ALA 9 -1.44718 + 8 ALA 16 ALA 18 -0.52124 + 9 ALA 17 ALA 19 -1.31398 + 10 ALA 19 ALA 21 -0.97204 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.08825 + 2 ALA 4 ALA 7 -0.43254 + 3 ALA 5 ALA 7 -1.13463 + 4 ALA 5 ALA 8 -0.48799 + 5 ALA 6 ALA 8 -1.15124 + 6 ALA 6 ALA 9 -0.64959 + 7 ALA 7 ALA 9 -1.44718 + 8 ALA 16 ALA 18 -0.52124 + 9 ALA 17 ALA 19 -1.31398 + 10 ALA 19 ALA 21 -0.97204 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6779454006096 + VDW energy between peptide-group centers: -17.2846579703476 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.83048 + 2 ALA 4 ALA 6 -1.45342 + 3 ALA 4 ALA 7 -0.35117 + 4 ALA 5 ALA 7 -0.95405 + 5 ALA 5 ALA 8 -0.36367 + 6 ALA 6 ALA 8 -1.39567 + 7 ALA 6 ALA 9 -0.32361 + 8 ALA 7 ALA 9 -0.75289 + 9 ALA 8 ALA 10 -0.99849 + 10 ALA 16 ALA 18 -0.95537 + 11 ALA 17 ALA 19 -0.92291 + 12 ALA 19 ALA 21 -0.51777 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.83048 + 2 ALA 4 ALA 6 -1.45342 + 3 ALA 4 ALA 7 -0.35117 + 4 ALA 5 ALA 7 -0.95405 + 5 ALA 5 ALA 8 -0.36367 + 6 ALA 6 ALA 8 -1.39567 + 7 ALA 6 ALA 9 -0.32361 + 8 ALA 7 ALA 9 -0.75289 + 9 ALA 8 ALA 10 -0.99849 + 10 ALA 16 ALA 18 -0.95537 + 11 ALA 17 ALA 19 -0.92291 + 12 ALA 19 ALA 21 -0.51777 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3693849633503 + VDW energy between peptide-group centers: -18.6467939587609 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99254 + 2 ALA 4 ALA 6 -0.69653 + 3 ALA 4 ALA 7 -0.35618 + 4 ALA 5 ALA 7 -1.52063 + 5 ALA 5 ALA 8 -0.82123 + 6 ALA 6 ALA 8 -1.44700 + 7 ALA 6 ALA 9 -0.41291 + 8 ALA 7 ALA 9 -1.05265 + 9 ALA 8 ALA 10 -0.71881 + 10 ALA 16 ALA 18 -0.66212 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99254 + 2 ALA 4 ALA 6 -0.69653 + 3 ALA 4 ALA 7 -0.35618 + 4 ALA 5 ALA 7 -1.52063 + 5 ALA 5 ALA 8 -0.82123 + 6 ALA 6 ALA 8 -1.44700 + 7 ALA 6 ALA 9 -0.41291 + 8 ALA 7 ALA 9 -1.05265 + 9 ALA 8 ALA 10 -0.71881 + 10 ALA 16 ALA 18 -0.66212 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8051855502759 + VDW energy between peptide-group centers: -19.8381934196586 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.90182 + 2 ALA 3 ALA 6 -0.39205 + 3 ALA 4 ALA 6 -1.41717 + 4 ALA 4 ALA 7 -0.83806 + 5 ALA 5 ALA 7 -1.27527 + 6 ALA 5 ALA 8 -0.77069 + 7 ALA 6 ALA 8 -1.22260 + 8 ALA 6 ALA 9 -0.65457 + 9 ALA 7 ALA 9 -1.15744 + 10 ALA 7 ALA 10 -0.62728 + 11 ALA 8 ALA 10 -1.44188 + 12 ALA 16 ALA 18 -0.61100 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.90182 + 2 ALA 3 ALA 6 -0.39205 + 3 ALA 4 ALA 6 -1.41717 + 4 ALA 4 ALA 7 -0.83806 + 5 ALA 5 ALA 7 -1.27527 + 6 ALA 5 ALA 8 -0.77069 + 7 ALA 6 ALA 8 -1.22260 + 8 ALA 6 ALA 9 -0.65457 + 9 ALA 7 ALA 9 -1.15744 + 10 ALA 7 ALA 10 -0.62728 + 11 ALA 8 ALA 10 -1.44188 + 12 ALA 16 ALA 18 -0.61100 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 3015.53 +Momenta zeroed out, time 3015.53 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9989981569201 + VDW energy between peptide-group centers: -17.2524434778604 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.92007 + 2 ALA 3 ALA 6 -0.53213 + 3 ALA 4 ALA 6 -1.67040 + 4 ALA 4 ALA 7 -0.90507 + 5 ALA 5 ALA 7 -1.56248 + 6 ALA 5 ALA 8 -0.35530 + 7 ALA 6 ALA 8 -0.86948 + 8 ALA 6 ALA 9 -0.40439 + 9 ALA 7 ALA 9 -1.53795 + 10 ALA 7 ALA 10 -0.33506 + 11 ALA 8 ALA 10 -0.73799 + 12 ALA 16 ALA 18 -0.51864 + 13 ALA 19 ALA 21 -0.63849 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.92007 + 2 ALA 3 ALA 6 -0.53213 + 3 ALA 4 ALA 6 -1.67040 + 4 ALA 4 ALA 7 -0.90507 + 5 ALA 5 ALA 7 -1.56248 + 6 ALA 5 ALA 8 -0.35530 + 7 ALA 6 ALA 8 -0.86948 + 8 ALA 6 ALA 9 -0.40439 + 9 ALA 7 ALA 9 -1.53795 + 10 ALA 7 ALA 10 -0.33506 + 11 ALA 8 ALA 10 -0.73799 + 12 ALA 16 ALA 18 -0.51864 + 13 ALA 19 ALA 21 -0.63849 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0622101359350 + VDW energy between peptide-group centers: -19.0230498884715 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.09272 + 2 ALA 3 ALA 6 -0.57556 + 3 ALA 4 ALA 6 -1.57503 + 4 ALA 4 ALA 7 -0.54534 + 5 ALA 5 ALA 7 -0.93896 + 6 ALA 5 ALA 8 -0.55374 + 7 ALA 6 ALA 8 -1.37874 + 8 ALA 6 ALA 9 -0.63724 + 9 ALA 7 ALA 9 -1.02693 + 10 ALA 8 ALA 10 -0.89345 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.09272 + 2 ALA 3 ALA 6 -0.57556 + 3 ALA 4 ALA 6 -1.57503 + 4 ALA 4 ALA 7 -0.54534 + 5 ALA 5 ALA 7 -0.93896 + 6 ALA 5 ALA 8 -0.55374 + 7 ALA 6 ALA 8 -1.37874 + 8 ALA 6 ALA 9 -0.63724 + 9 ALA 7 ALA 9 -1.02693 + 10 ALA 8 ALA 10 -0.89345 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 11 ALA 13 + 16 ALA 16 ALA 18 + 17 ALA 17 ALA 19 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2540688917510 + VDW energy between peptide-group centers: -16.7857842213096 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19264 + 2 ALA 4 ALA 6 -0.87048 + 3 ALA 4 ALA 7 -0.43111 + 4 ALA 5 ALA 7 -1.22518 + 5 ALA 5 ALA 8 -0.65789 + 6 ALA 6 ALA 8 -1.19688 + 7 ALA 6 ALA 9 -0.74435 + 8 ALA 7 ALA 9 -1.58102 + 9 ALA 7 ALA 10 -0.31359 + 10 ALA 8 ALA 10 -0.65776 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19264 + 2 ALA 4 ALA 6 -0.87048 + 3 ALA 4 ALA 7 -0.43111 + 4 ALA 5 ALA 7 -1.22518 + 5 ALA 5 ALA 8 -0.65789 + 6 ALA 6 ALA 8 -1.19688 + 7 ALA 6 ALA 9 -0.74435 + 8 ALA 7 ALA 9 -1.58102 + 9 ALA 7 ALA 10 -0.31359 + 10 ALA 8 ALA 10 -0.65776 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 11 ALA 13 + 14 ALA 16 ALA 18 + 15 ALA 18 ALA 20 + 16 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0299710998281 + VDW energy between peptide-group centers: -16.0035588674697 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.15227 + 2 ALA 3 ALA 6 -0.30128 + 3 ALA 4 ALA 6 -0.97930 + 4 ALA 4 ALA 7 -0.36555 + 5 ALA 5 ALA 7 -1.26991 + 6 ALA 5 ALA 8 -0.42141 + 7 ALA 6 ALA 8 -1.03931 + 8 ALA 6 ALA 9 -0.45186 + 9 ALA 7 ALA 9 -1.32710 + 10 ALA 8 ALA 10 -0.68343 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.15227 + 2 ALA 3 ALA 6 -0.30128 + 3 ALA 4 ALA 6 -0.97930 + 4 ALA 4 ALA 7 -0.36555 + 5 ALA 5 ALA 7 -1.26991 + 6 ALA 5 ALA 8 -0.42141 + 7 ALA 6 ALA 8 -1.03931 + 8 ALA 6 ALA 9 -0.45186 + 9 ALA 7 ALA 9 -1.32710 + 10 ALA 8 ALA 10 -0.68343 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 11 ALA 13 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 15 ALA 17 + 17 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.70118381433699 + VDW energy between peptide-group centers: -16.0292606688189 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.88562 + 2 ALA 3 ALA 6 -0.44127 + 3 ALA 4 ALA 6 -1.38683 + 4 ALA 4 ALA 7 -0.35993 + 5 ALA 5 ALA 7 -0.87464 + 6 ALA 5 ALA 8 -0.38665 + 7 ALA 6 ALA 8 -1.32726 + 8 ALA 8 ALA 10 -0.67447 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.88562 + 2 ALA 3 ALA 6 -0.44127 + 3 ALA 4 ALA 6 -1.38683 + 4 ALA 4 ALA 7 -0.35993 + 5 ALA 5 ALA 7 -0.87464 + 6 ALA 5 ALA 8 -0.38665 + 7 ALA 6 ALA 8 -1.32726 + 8 ALA 8 ALA 10 -0.67447 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4544643252370 + VDW energy between peptide-group centers: -14.3610831610196 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24813 + 2 ALA 3 ALA 6 -0.57056 + 3 ALA 4 ALA 6 -1.48589 + 4 ALA 4 ALA 7 -0.79808 + 5 ALA 5 ALA 7 -1.69488 + 6 ALA 5 ALA 8 -0.68914 + 7 ALA 6 ALA 8 -1.24084 + 8 ALA 6 ALA 9 -0.34088 + 9 ALA 7 ALA 9 -1.05625 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24813 + 2 ALA 3 ALA 6 -0.57056 + 3 ALA 4 ALA 6 -1.48589 + 4 ALA 4 ALA 7 -0.79808 + 5 ALA 5 ALA 7 -1.69488 + 6 ALA 5 ALA 8 -0.68914 + 7 ALA 6 ALA 8 -1.24084 + 8 ALA 6 ALA 9 -0.34088 + 9 ALA 7 ALA 9 -1.05625 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8910165223167 + VDW energy between peptide-group centers: -15.4544980025916 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.84119 + 2 ALA 3 ALA 6 -0.45787 + 3 ALA 4 ALA 6 -1.58923 + 4 ALA 4 ALA 7 -0.75560 + 5 ALA 5 ALA 7 -1.31962 + 6 ALA 5 ALA 8 -0.58368 + 7 ALA 6 ALA 8 -1.44693 + 8 ALA 6 ALA 9 -0.81022 + 9 ALA 7 ALA 9 -1.53787 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.84119 + 2 ALA 3 ALA 6 -0.45787 + 3 ALA 4 ALA 6 -1.58923 + 4 ALA 4 ALA 7 -0.75560 + 5 ALA 5 ALA 7 -1.31962 + 6 ALA 5 ALA 8 -0.58368 + 7 ALA 6 ALA 8 -1.44693 + 8 ALA 6 ALA 9 -0.81022 + 9 ALA 7 ALA 9 -1.53787 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8227269708348 + VDW energy between peptide-group centers: -17.1271879664374 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05540 + 2 ALA 4 ALA 6 -1.07219 + 3 ALA 4 ALA 7 -0.59825 + 4 ALA 5 ALA 7 -1.62550 + 5 ALA 5 ALA 8 -0.80236 + 6 ALA 6 ALA 8 -1.25693 + 7 ALA 6 ALA 9 -0.68594 + 8 ALA 7 ALA 9 -1.26670 + 9 ALA 19 ALA 21 -0.73838 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05540 + 2 ALA 4 ALA 6 -1.07219 + 3 ALA 4 ALA 7 -0.59825 + 4 ALA 5 ALA 7 -1.62550 + 5 ALA 5 ALA 8 -0.80236 + 6 ALA 6 ALA 8 -1.25693 + 7 ALA 6 ALA 9 -0.68594 + 8 ALA 7 ALA 9 -1.26670 + 9 ALA 19 ALA 21 -0.73838 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 21 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.60352232101385 + VDW energy between peptide-group centers: -19.4024064206158 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.94112 + 2 ALA 4 ALA 6 -0.88419 + 3 ALA 5 ALA 7 -1.08351 + 4 ALA 5 ALA 8 -0.49318 + 5 ALA 6 ALA 8 -1.10600 + 6 ALA 7 ALA 9 -0.66205 + 7 ALA 8 ALA 10 -0.88274 + 8 ALA 19 ALA 21 -0.67691 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.94112 + 2 ALA 4 ALA 6 -0.88419 + 3 ALA 5 ALA 7 -1.08351 + 4 ALA 5 ALA 8 -0.49318 + 5 ALA 6 ALA 8 -1.10600 + 6 ALA 7 ALA 9 -0.66205 + 7 ALA 8 ALA 10 -0.88274 + 8 ALA 19 ALA 21 -0.67691 + UNRES seq: +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 3 ALA 6 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 5 ALA 7 + 6 ALA 5 ALA 8 + 7 ALA 6 ALA 8 + 8 ALA 6 ALA 9 + 9 ALA 7 ALA 9 + 10 ALA 7 ALA 10 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 11 ALA 13 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6280292249158 + VDW energy between peptide-group centers: -16.0762366291068 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.72476 + 2 ALA 4 ALA 6 -1.06873 + 3 ALA 4 ALA 7 -0.45142 + 4 ALA 5 ALA 7 -1.53625 + 5 ALA 5 ALA 8 -0.50640 + 6 ALA 6 ALA 8 -1.18265 + 7 ALA 6 ALA 9 -0.34668 + 8 ALA 7 ALA 9 -1.16966 + 9 ALA 7 ALA 10 -0.30670 + 10 ALA 8 ALA 10 -1.11596 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.72476 + 2 ALA 4 ALA 6 -1.06873 + 3 ALA 4 ALA 7 -0.45142 + 4 ALA 5 ALA 7 -1.53625 + 5 ALA 5 ALA 8 -0.50640 + 6 ALA 6 ALA 8 -1.18265 + 7 ALA 6 ALA 9 -0.34668 + 8 ALA 7 ALA 9 -1.16966 + 9 ALA 7 ALA 10 -0.30670 + 10 ALA 8 ALA 10 -1.11596 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 3109.25 +Momenta zeroed out, time 3109.25 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 14 ALA 16 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1320282309247 + VDW energy between peptide-group centers: -15.4775886230386 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.59662 + 2 ALA 3 ALA 6 -0.33844 + 3 ALA 4 ALA 6 -1.44459 + 4 ALA 4 ALA 7 -0.43899 + 5 ALA 5 ALA 7 -0.82155 + 6 ALA 5 ALA 8 -0.44214 + 7 ALA 6 ALA 8 -1.56958 + 8 ALA 6 ALA 9 -0.83245 + 9 ALA 7 ALA 9 -1.20726 + 10 ALA 8 ALA 10 -0.59829 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.59662 + 2 ALA 3 ALA 6 -0.33844 + 3 ALA 4 ALA 6 -1.44459 + 4 ALA 4 ALA 7 -0.43899 + 5 ALA 5 ALA 7 -0.82155 + 6 ALA 5 ALA 8 -0.44214 + 7 ALA 6 ALA 8 -1.56958 + 8 ALA 6 ALA 9 -0.83245 + 9 ALA 7 ALA 9 -1.20726 + 10 ALA 8 ALA 10 -0.59829 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 15 ALA 17 + 14 ALA 16 ALA 18 + 15 ALA 17 ALA 19 + 16 ALA 18 ALA 20 + 17 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0403466864137 + VDW energy between peptide-group centers: -15.3285055021714 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.80055 + 2 ALA 4 ALA 6 -1.39246 + 3 ALA 4 ALA 7 -0.63060 + 4 ALA 5 ALA 7 -1.44532 + 5 ALA 5 ALA 8 -0.46342 + 6 ALA 6 ALA 8 -1.04688 + 7 ALA 6 ALA 9 -0.53170 + 8 ALA 7 ALA 9 -1.17662 + 9 ALA 19 ALA 21 -0.53913 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.80055 + 2 ALA 4 ALA 6 -1.39246 + 3 ALA 4 ALA 7 -0.63060 + 4 ALA 5 ALA 7 -1.44532 + 5 ALA 5 ALA 8 -0.46342 + 6 ALA 6 ALA 8 -1.04688 + 7 ALA 6 ALA 9 -0.53170 + 8 ALA 7 ALA 9 -1.17662 + 9 ALA 19 ALA 21 -0.53913 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 11 ALA 13 + 15 D 12 ALA 14 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.04889965633990 + VDW energy between peptide-group centers: -15.8254390892589 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.74293 + 2 ALA 4 ALA 6 -0.89055 + 3 ALA 5 ALA 7 -1.07679 + 4 ALA 5 ALA 8 -0.43298 + 5 ALA 6 ALA 8 -1.20047 + 6 ALA 8 ALA 10 -0.86088 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.74293 + 2 ALA 4 ALA 6 -0.89055 + 3 ALA 5 ALA 7 -1.07679 + 4 ALA 5 ALA 8 -0.43298 + 5 ALA 6 ALA 8 -1.20047 + 6 ALA 8 ALA 10 -0.86088 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 9 ALA 11 + 13 ALA 11 ALA 13 + 14 ALA 11 ALA 14 + 15 D 12 ALA 14 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.39506999418145 + VDW energy between peptide-group centers: -15.6844468252105 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.88417 + 2 ALA 4 ALA 6 -0.79972 + 3 ALA 5 ALA 7 -1.47354 + 4 ALA 5 ALA 8 -0.60643 + 5 ALA 6 ALA 8 -1.36065 + 6 ALA 8 ALA 10 -0.95326 + 7 ALA 19 ALA 21 -0.73087 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.88417 + 2 ALA 4 ALA 6 -0.79972 + 3 ALA 5 ALA 7 -1.47354 + 4 ALA 5 ALA 8 -0.60643 + 5 ALA 6 ALA 8 -1.36065 + 6 ALA 8 ALA 10 -0.95326 + 7 ALA 19 ALA 21 -0.73087 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 16 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 14 + 16 ALA 8 ALA 15 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 11 ALA 14 + 20 D 12 ALA 14 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0492381179676 + VDW energy between peptide-group centers: -19.4510333395314 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.65812 + 2 ALA 4 ALA 6 -0.83778 + 3 ALA 4 ALA 7 -0.45394 + 4 ALA 5 ALA 7 -1.61993 + 5 ALA 5 ALA 8 -0.57305 + 6 ALA 6 ALA 8 -0.95391 + 7 ALA 7 ALA 9 -1.02909 + 8 ALA 8 ALA 10 -0.55706 + 9 ALA 19 ALA 21 -0.63318 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.65812 + 2 ALA 4 ALA 6 -0.83778 + 3 ALA 4 ALA 7 -0.45394 + 4 ALA 5 ALA 7 -1.61993 + 5 ALA 5 ALA 8 -0.57305 + 6 ALA 6 ALA 8 -0.95391 + 7 ALA 7 ALA 9 -1.02909 + 8 ALA 8 ALA 10 -0.55706 + 9 ALA 19 ALA 21 -0.63318 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 16 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 13 + 17 ALA 8 ALA 14 + 18 ALA 8 ALA 15 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3829284751806 + VDW energy between peptide-group centers: -20.9632022597918 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.56055 + 2 ALA 4 ALA 7 -0.59439 + 3 ALA 5 ALA 7 -1.04477 + 4 ALA 5 ALA 8 -0.65486 + 5 ALA 6 ALA 8 -1.54156 + 6 ALA 6 ALA 9 -0.55942 + 7 ALA 7 ALA 9 -0.93036 + 8 ALA 8 ALA 10 -0.60917 + 9 ALA 8 ALA 14 -0.34927 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.56055 + 2 ALA 4 ALA 7 -0.59439 + 3 ALA 5 ALA 7 -1.04477 + 4 ALA 5 ALA 8 -0.65486 + 5 ALA 6 ALA 8 -1.54156 + 6 ALA 6 ALA 9 -0.55942 + 7 ALA 7 ALA 9 -0.93036 + 8 ALA 8 ALA 10 -0.60917 + 9 ALA 8 ALA 14 -0.34927 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 16 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 13 + 17 ALA 8 ALA 14 + 18 ALA 9 ALA 11 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7497149993966 + VDW energy between peptide-group centers: -20.8026981214655 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.35872 + 2 ALA 4 ALA 7 -0.57029 + 3 ALA 5 ALA 7 -1.08107 + 4 ALA 5 ALA 8 -0.60728 + 5 ALA 6 ALA 8 -1.44100 + 6 ALA 6 ALA 9 -0.44114 + 7 ALA 7 ALA 9 -0.84419 + 8 ALA 8 ALA 10 -0.63248 + 9 ALA 8 ALA 13 -0.33003 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.35872 + 2 ALA 4 ALA 7 -0.57029 + 3 ALA 5 ALA 7 -1.08107 + 4 ALA 5 ALA 8 -0.60728 + 5 ALA 6 ALA 8 -1.44100 + 6 ALA 6 ALA 9 -0.44114 + 7 ALA 7 ALA 9 -0.84419 + 8 ALA 8 ALA 10 -0.63248 + 9 ALA 8 ALA 13 -0.33003 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 14 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5971640975440 + VDW energy between peptide-group centers: -16.9124720744874 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.01256 + 2 ALA 4 ALA 6 -0.83413 + 3 ALA 4 ALA 7 -0.46638 + 4 ALA 5 ALA 7 -1.68197 + 5 ALA 5 ALA 8 -0.70031 + 6 ALA 6 ALA 8 -1.15055 + 7 ALA 6 ALA 9 -0.35777 + 8 ALA 7 ALA 9 -1.22636 + 9 ALA 7 ALA 10 -0.38601 + 10 ALA 8 ALA 10 -1.16581 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.01256 + 2 ALA 4 ALA 6 -0.83413 + 3 ALA 4 ALA 7 -0.46638 + 4 ALA 5 ALA 7 -1.68197 + 5 ALA 5 ALA 8 -0.70031 + 6 ALA 6 ALA 8 -1.15055 + 7 ALA 6 ALA 9 -0.35777 + 8 ALA 7 ALA 9 -1.22636 + 9 ALA 7 ALA 10 -0.38601 + 10 ALA 8 ALA 10 -1.16581 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4152980917563 + VDW energy between peptide-group centers: -14.5399813265341 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.87653 + 2 ALA 3 ALA 6 -0.54617 + 3 ALA 4 ALA 6 -1.89337 + 4 ALA 4 ALA 7 -0.82995 + 5 ALA 5 ALA 7 -1.18931 + 6 ALA 5 ALA 8 -0.61146 + 7 ALA 6 ALA 8 -1.66993 + 8 ALA 6 ALA 9 -0.38039 + 9 ALA 7 ALA 9 -0.76276 + 10 ALA 7 ALA 10 -0.30339 + 11 ALA 8 ALA 10 -1.16992 + 12 ALA 19 ALA 21 -0.50505 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.87653 + 2 ALA 3 ALA 6 -0.54617 + 3 ALA 4 ALA 6 -1.89337 + 4 ALA 4 ALA 7 -0.82995 + 5 ALA 5 ALA 7 -1.18931 + 6 ALA 5 ALA 8 -0.61146 + 7 ALA 6 ALA 8 -1.66993 + 8 ALA 6 ALA 9 -0.38039 + 9 ALA 7 ALA 9 -0.76276 + 10 ALA 7 ALA 10 -0.30339 + 11 ALA 8 ALA 10 -1.16992 + 12 ALA 19 ALA 21 -0.50505 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.7407325129276 + VDW energy between peptide-group centers: -17.3155967554279 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.18764 + 2 ALA 3 ALA 6 -0.50667 + 3 ALA 4 ALA 6 -1.32282 + 4 ALA 4 ALA 7 -0.89740 + 5 ALA 5 ALA 7 -1.45968 + 6 ALA 5 ALA 8 -0.52660 + 7 ALA 6 ALA 8 -0.89243 + 8 ALA 6 ALA 9 -0.43533 + 9 ALA 7 ALA 9 -1.40448 + 10 ALA 7 ALA 10 -0.39074 + 11 ALA 8 ALA 10 -0.85712 + 12 ALA 19 ALA 21 -0.87706 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.18764 + 2 ALA 3 ALA 6 -0.50667 + 3 ALA 4 ALA 6 -1.32282 + 4 ALA 4 ALA 7 -0.89740 + 5 ALA 5 ALA 7 -1.45968 + 6 ALA 5 ALA 8 -0.52660 + 7 ALA 6 ALA 8 -0.89243 + 8 ALA 6 ALA 9 -0.43533 + 9 ALA 7 ALA 9 -1.40448 + 10 ALA 7 ALA 10 -0.39074 + 11 ALA 8 ALA 10 -0.85712 + 12 ALA 19 ALA 21 -0.87706 +Helix 1 3 11 + UNRES seq: + helix 4 12 +Velocities reset to random values, time 3204.14 +Momenta zeroed out, time 3204.14 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 7 D 12 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8440793794268 + VDW energy between peptide-group centers: -19.1610698223975 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.64452 + 2 ALA 4 ALA 6 -1.19284 + 3 ALA 4 ALA 7 -0.34134 + 4 ALA 5 ALA 7 -0.90714 + 5 ALA 5 ALA 8 -0.44838 + 6 ALA 6 ALA 8 -1.45946 + 7 ALA 6 ALA 9 -0.71155 + 8 ALA 7 ALA 9 -1.12269 + 9 ALA 7 ALA 10 -0.30679 + 10 ALA 8 ALA 10 -0.81378 + 11 ALA 16 ALA 18 -0.58712 + 12 ALA 17 ALA 19 -1.00876 + 13 ALA 19 ALA 21 -0.58083 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.64452 + 2 ALA 4 ALA 6 -1.19284 + 3 ALA 4 ALA 7 -0.34134 + 4 ALA 5 ALA 7 -0.90714 + 5 ALA 5 ALA 8 -0.44838 + 6 ALA 6 ALA 8 -1.45946 + 7 ALA 6 ALA 9 -0.71155 + 8 ALA 7 ALA 9 -1.12269 + 9 ALA 7 ALA 10 -0.30679 + 10 ALA 8 ALA 10 -0.81378 + 11 ALA 16 ALA 18 -0.58712 + 12 ALA 17 ALA 19 -1.00876 + 13 ALA 19 ALA 21 -0.58083 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8888595289800 + VDW energy between peptide-group centers: -15.5840541018946 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.45754 + 2 ALA 3 ALA 6 -0.36347 + 3 ALA 4 ALA 6 -0.95479 + 4 ALA 4 ALA 7 -0.52977 + 5 ALA 5 ALA 7 -1.47844 + 6 ALA 5 ALA 8 -0.69654 + 7 ALA 6 ALA 8 -1.04775 + 8 ALA 6 ALA 9 -0.34463 + 9 ALA 7 ALA 9 -1.12179 + 10 ALA 8 ALA 10 -0.84515 + 11 ALA 17 ALA 19 -1.80361 + 12 ALA 19 ALA 21 -1.20109 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.45754 + 2 ALA 3 ALA 6 -0.36347 + 3 ALA 4 ALA 6 -0.95479 + 4 ALA 4 ALA 7 -0.52977 + 5 ALA 5 ALA 7 -1.47844 + 6 ALA 5 ALA 8 -0.69654 + 7 ALA 6 ALA 8 -1.04775 + 8 ALA 6 ALA 9 -0.34463 + 9 ALA 7 ALA 9 -1.12179 + 10 ALA 8 ALA 10 -0.84515 + 11 ALA 17 ALA 19 -1.80361 + 12 ALA 19 ALA 21 -1.20109 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3323629602149 + VDW energy between peptide-group centers: -16.3059100126789 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.54754 + 2 ALA 4 ALA 6 -1.82169 + 3 ALA 4 ALA 7 -0.89393 + 4 ALA 5 ALA 7 -1.28967 + 5 ALA 5 ALA 8 -0.50538 + 6 ALA 6 ALA 8 -1.17892 + 7 ALA 7 ALA 9 -0.69847 + 8 ALA 8 ALA 10 -0.70938 + 9 ALA 17 ALA 19 -0.65570 + 10 ALA 19 ALA 21 -0.84059 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.54754 + 2 ALA 4 ALA 6 -1.82169 + 3 ALA 4 ALA 7 -0.89393 + 4 ALA 5 ALA 7 -1.28967 + 5 ALA 5 ALA 8 -0.50538 + 6 ALA 6 ALA 8 -1.17892 + 7 ALA 7 ALA 9 -0.69847 + 8 ALA 8 ALA 10 -0.70938 + 9 ALA 17 ALA 19 -0.65570 + 10 ALA 19 ALA 21 -0.84059 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 7 ALA 11 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3262221555254 + VDW energy between peptide-group centers: -20.0984333053525 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.35656 + 2 ALA 4 ALA 7 -0.44846 + 3 ALA 5 ALA 7 -1.13456 + 4 ALA 6 ALA 8 -0.83245 + 5 ALA 7 ALA 9 -0.87989 + 6 ALA 8 ALA 10 -0.78730 + 7 ALA 16 ALA 18 -0.68799 + 8 ALA 19 ALA 21 -0.75631 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.35656 + 2 ALA 4 ALA 7 -0.44846 + 3 ALA 5 ALA 7 -1.13456 + 4 ALA 6 ALA 8 -0.83245 + 5 ALA 7 ALA 9 -0.87989 + 6 ALA 8 ALA 10 -0.78730 + 7 ALA 16 ALA 18 -0.68799 + 8 ALA 19 ALA 21 -0.75631 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 19 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 19 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9812957965925 + VDW energy between peptide-group centers: -14.0740947554412 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.78644 + 2 ALA 4 ALA 6 -1.07628 + 3 ALA 4 ALA 7 -0.46998 + 4 ALA 5 ALA 7 -1.73726 + 5 ALA 5 ALA 8 -0.78662 + 6 ALA 6 ALA 8 -1.84285 + 7 ALA 6 ALA 9 -0.76151 + 8 ALA 7 ALA 9 -1.78146 + 9 ALA 7 ALA 10 -0.45298 + 10 ALA 8 ALA 10 -0.97389 + 11 ALA 16 ALA 18 -0.79167 + 12 ALA 19 ALA 21 -1.70321 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.78644 + 2 ALA 4 ALA 6 -1.07628 + 3 ALA 4 ALA 7 -0.46998 + 4 ALA 5 ALA 7 -1.73726 + 5 ALA 5 ALA 8 -0.78662 + 6 ALA 6 ALA 8 -1.84285 + 7 ALA 6 ALA 9 -0.76151 + 8 ALA 7 ALA 9 -1.78146 + 9 ALA 7 ALA 10 -0.45298 + 10 ALA 8 ALA 10 -0.97389 + 11 ALA 16 ALA 18 -0.79167 + 12 ALA 19 ALA 21 -1.70321 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 3 ALA 19 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 16 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4720114726084 + VDW energy between peptide-group centers: -18.6348919953501 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.97162 + 2 ALA 3 ALA 6 -0.49552 + 3 ALA 4 ALA 6 -1.81799 + 4 ALA 4 ALA 7 -0.97051 + 5 ALA 5 ALA 7 -1.52679 + 6 ALA 5 ALA 8 -0.87529 + 7 ALA 6 ALA 8 -1.42204 + 8 ALA 6 ALA 9 -0.80266 + 9 ALA 7 ALA 9 -1.14528 + 10 ALA 8 ALA 10 -0.74153 + 11 ALA 16 ALA 18 -1.49507 + 12 ALA 17 ALA 19 -0.70151 + 13 ALA 19 ALA 21 -0.55263 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.97162 + 2 ALA 3 ALA 6 -0.49552 + 3 ALA 4 ALA 6 -1.81799 + 4 ALA 4 ALA 7 -0.97051 + 5 ALA 5 ALA 7 -1.52679 + 6 ALA 5 ALA 8 -0.87529 + 7 ALA 6 ALA 8 -1.42204 + 8 ALA 6 ALA 9 -0.80266 + 9 ALA 7 ALA 9 -1.14528 + 10 ALA 8 ALA 10 -0.74153 + 11 ALA 16 ALA 18 -1.49507 + 12 ALA 17 ALA 19 -0.70151 + 13 ALA 19 ALA 21 -0.55263 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4279873428971 + VDW energy between peptide-group centers: -21.5451429464549 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.02351 + 2 ALA 3 ALA 6 -0.47657 + 3 ALA 4 ALA 6 -1.20798 + 4 ALA 4 ALA 7 -0.72134 + 5 ALA 5 ALA 7 -1.37552 + 6 ALA 5 ALA 8 -0.68159 + 7 ALA 6 ALA 8 -1.14123 + 8 ALA 6 ALA 9 -0.47638 + 9 ALA 7 ALA 9 -1.11995 + 10 ALA 16 ALA 18 -1.06510 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.02351 + 2 ALA 3 ALA 6 -0.47657 + 3 ALA 4 ALA 6 -1.20798 + 4 ALA 4 ALA 7 -0.72134 + 5 ALA 5 ALA 7 -1.37552 + 6 ALA 5 ALA 8 -0.68159 + 7 ALA 6 ALA 8 -1.14123 + 8 ALA 6 ALA 9 -0.47638 + 9 ALA 7 ALA 9 -1.11995 + 10 ALA 16 ALA 18 -1.06510 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 3 ALA 19 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2864677817050 + VDW energy between peptide-group centers: -20.0539984734023 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.98895 + 2 ALA 3 ALA 6 -0.47406 + 3 ALA 4 ALA 6 -1.45752 + 4 ALA 4 ALA 7 -0.67517 + 5 ALA 5 ALA 7 -1.40408 + 6 ALA 5 ALA 8 -0.64439 + 7 ALA 6 ALA 8 -1.41712 + 8 ALA 6 ALA 9 -0.36876 + 9 ALA 7 ALA 9 -0.90373 + 10 ALA 8 ALA 10 -0.52842 + 11 ALA 16 ALA 18 -0.67596 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.98895 + 2 ALA 3 ALA 6 -0.47406 + 3 ALA 4 ALA 6 -1.45752 + 4 ALA 4 ALA 7 -0.67517 + 5 ALA 5 ALA 7 -1.40408 + 6 ALA 5 ALA 8 -0.64439 + 7 ALA 6 ALA 8 -1.41712 + 8 ALA 6 ALA 9 -0.36876 + 9 ALA 7 ALA 9 -0.90373 + 10 ALA 8 ALA 10 -0.52842 + 11 ALA 16 ALA 18 -0.67596 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 17 + 7 ALA 3 ALA 18 + 8 ALA 3 ALA 19 + 9 ALA 4 ALA 6 + 10 ALA 4 ALA 7 + 11 ALA 4 ALA 18 + 12 ALA 4 ALA 19 + 13 ALA 5 ALA 7 + 14 ALA 5 ALA 8 + 15 ALA 5 ALA 16 + 16 ALA 6 ALA 8 + 17 ALA 6 ALA 9 + 18 ALA 7 ALA 9 + 19 ALA 7 ALA 10 + 20 ALA 8 ALA 10 + 21 ALA 8 ALA 11 + 22 ALA 8 D 12 + 23 ALA 9 ALA 11 + 24 ALA 9 D 12 + 25 ALA 13 ALA 15 + 26 ALA 14 ALA 16 + 27 ALA 15 ALA 17 + 28 ALA 16 ALA 18 + 29 ALA 17 ALA 19 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0673120508952 + VDW energy between peptide-group centers: -25.3256600574344 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.92489 + 2 ALA 3 ALA 6 -0.37643 + 3 ALA 4 ALA 6 -1.07315 + 4 ALA 4 ALA 7 -0.34121 + 5 ALA 5 ALA 7 -1.09141 + 6 ALA 5 ALA 8 -0.34986 + 7 ALA 6 ALA 8 -1.12381 + 8 ALA 7 ALA 9 -0.66632 + 9 ALA 8 ALA 10 -0.75341 + 10 ALA 14 ALA 16 -0.97382 + 11 ALA 16 ALA 18 -0.58701 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.92489 + 2 ALA 3 ALA 6 -0.37643 + 3 ALA 4 ALA 6 -1.07315 + 4 ALA 4 ALA 7 -0.34121 + 5 ALA 5 ALA 7 -1.09141 + 6 ALA 5 ALA 8 -0.34986 + 7 ALA 6 ALA 8 -1.12381 + 8 ALA 7 ALA 9 -0.66632 + 9 ALA 8 ALA 10 -0.75341 + 10 ALA 14 ALA 16 -0.97382 + 11 ALA 16 ALA 18 -0.58701 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 17 + 3 ALA 2 ALA 18 + 4 ALA 2 ALA 19 + 5 ALA 3 ALA 5 + 6 ALA 3 ALA 6 + 7 ALA 3 ALA 7 + 8 ALA 3 ALA 17 + 9 ALA 3 ALA 18 + 10 ALA 3 ALA 19 + 11 ALA 4 ALA 6 + 12 ALA 4 ALA 7 + 13 ALA 4 ALA 8 + 14 ALA 5 ALA 7 + 15 ALA 5 ALA 8 + 16 ALA 5 ALA 9 + 17 ALA 5 ALA 16 + 18 ALA 6 ALA 8 + 19 ALA 6 ALA 9 + 20 ALA 7 ALA 9 + 21 ALA 7 ALA 10 + 22 ALA 8 ALA 10 + 23 ALA 8 ALA 11 + 24 ALA 8 D 12 + 25 ALA 9 ALA 11 + 26 ALA 9 D 12 + 27 ALA 14 ALA 16 + 28 ALA 15 ALA 17 + 29 ALA 16 ALA 18 + 30 ALA 17 ALA 19 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0090616039992 + VDW energy between peptide-group centers: -23.3735196980544 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 19 -0.34369 + 2 ALA 3 ALA 5 -1.05463 + 3 ALA 3 ALA 6 -0.48373 + 4 ALA 4 ALA 6 -1.48356 + 5 ALA 4 ALA 7 -0.80245 + 6 ALA 5 ALA 7 -1.47766 + 7 ALA 5 ALA 8 -0.59966 + 8 ALA 6 ALA 8 -1.17461 + 9 ALA 6 ALA 9 -0.47809 + 10 ALA 7 ALA 9 -1.29538 + 11 ALA 8 ALA 10 -0.52855 + 12 ALA 16 ALA 18 -0.76491 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 19 -0.34369 + 2 ALA 3 ALA 5 -1.05463 + 3 ALA 3 ALA 6 -0.48373 + 4 ALA 4 ALA 6 -1.48356 + 5 ALA 4 ALA 7 -0.80245 + 6 ALA 5 ALA 7 -1.47766 + 7 ALA 5 ALA 8 -0.59966 + 8 ALA 6 ALA 8 -1.17461 + 9 ALA 6 ALA 9 -0.47809 + 10 ALA 7 ALA 9 -1.29538 + 11 ALA 8 ALA 10 -0.52855 + 12 ALA 16 ALA 18 -0.76491 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 3293.28 +Momenta zeroed out, time 3293.28 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 19 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 16 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.7738878214499 + VDW energy between peptide-group centers: -23.2977648938146 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.10601 + 2 ALA 3 ALA 6 -0.58751 + 3 ALA 4 ALA 6 -1.08147 + 4 ALA 4 ALA 7 -0.60338 + 5 ALA 5 ALA 7 -1.28196 + 6 ALA 5 ALA 8 -0.78940 + 7 ALA 6 ALA 8 -1.35361 + 8 ALA 6 ALA 9 -0.86914 + 9 ALA 7 ALA 9 -1.21600 + 10 ALA 16 ALA 18 -1.07882 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.10601 + 2 ALA 3 ALA 6 -0.58751 + 3 ALA 4 ALA 6 -1.08147 + 4 ALA 4 ALA 7 -0.60338 + 5 ALA 5 ALA 7 -1.28196 + 6 ALA 5 ALA 8 -0.78940 + 7 ALA 6 ALA 8 -1.35361 + 8 ALA 6 ALA 9 -0.86914 + 9 ALA 7 ALA 9 -1.21600 + 10 ALA 16 ALA 18 -1.07882 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5833546688762 + VDW energy between peptide-group centers: -18.0027667521586 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24497 + 2 ALA 3 ALA 6 -0.60428 + 3 ALA 4 ALA 6 -1.26303 + 4 ALA 4 ALA 7 -0.67896 + 5 ALA 5 ALA 7 -1.60031 + 6 ALA 5 ALA 8 -0.84171 + 7 ALA 6 ALA 8 -1.69294 + 8 ALA 6 ALA 9 -0.82924 + 9 ALA 7 ALA 9 -1.56170 + 10 ALA 8 ALA 10 -0.74805 + 11 ALA 16 ALA 18 -0.59917 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24497 + 2 ALA 3 ALA 6 -0.60428 + 3 ALA 4 ALA 6 -1.26303 + 4 ALA 4 ALA 7 -0.67896 + 5 ALA 5 ALA 7 -1.60031 + 6 ALA 5 ALA 8 -0.84171 + 7 ALA 6 ALA 8 -1.69294 + 8 ALA 6 ALA 9 -0.82924 + 9 ALA 7 ALA 9 -1.56170 + 10 ALA 8 ALA 10 -0.74805 + 11 ALA 16 ALA 18 -0.59917 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 17 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 14 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.33376132514984 + VDW energy between peptide-group centers: -20.7727038098742 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.78066 + 2 ALA 4 ALA 6 -1.12886 + 3 ALA 5 ALA 7 -0.54888 + 4 ALA 6 ALA 8 -0.88988 + 5 ALA 7 ALA 9 -0.67118 + 6 ALA 8 ALA 10 -0.67935 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.78066 + 2 ALA 4 ALA 6 -1.12886 + 3 ALA 5 ALA 7 -0.54888 + 4 ALA 6 ALA 8 -0.88988 + 5 ALA 7 ALA 9 -0.67118 + 6 ALA 8 ALA 10 -0.67935 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 17 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 16 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 14 + 11 ALA 5 ALA 15 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.47793496460419 + VDW energy between peptide-group centers: -21.4605144798563 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.71463 + 2 ALA 4 ALA 6 -1.10099 + 3 ALA 5 ALA 7 -1.01421 + 4 ALA 5 ALA 14 -0.36543 + 5 ALA 6 ALA 8 -1.12929 + 6 ALA 7 ALA 9 -0.94755 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.71463 + 2 ALA 4 ALA 6 -1.10099 + 3 ALA 5 ALA 7 -1.01421 + 4 ALA 5 ALA 14 -0.36543 + 5 ALA 6 ALA 8 -1.12929 + 6 ALA 7 ALA 9 -0.94755 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 17 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 14 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 14 ALA 16 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1656624327957 + VDW energy between peptide-group centers: -17.6281668789209 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.94449 + 2 ALA 4 ALA 6 -0.94337 + 3 ALA 4 ALA 7 -0.53719 + 4 ALA 5 ALA 7 -1.92674 + 5 ALA 5 ALA 8 -0.70555 + 6 ALA 6 ALA 8 -1.07236 + 7 ALA 7 ALA 9 -0.82113 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.94449 + 2 ALA 4 ALA 6 -0.94337 + 3 ALA 4 ALA 7 -0.53719 + 4 ALA 5 ALA 7 -1.92674 + 5 ALA 5 ALA 8 -0.70555 + 6 ALA 6 ALA 8 -1.07236 + 7 ALA 7 ALA 9 -0.82113 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.82068375894762 + VDW energy between peptide-group centers: -16.7700706848285 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.66759 + 2 ALA 3 ALA 6 -0.30315 + 3 ALA 4 ALA 6 -1.92877 + 4 ALA 4 ALA 7 -0.71196 + 5 ALA 5 ALA 7 -0.98584 + 6 ALA 5 ALA 8 -0.51594 + 7 ALA 6 ALA 8 -1.22801 + 8 ALA 7 ALA 9 -0.66792 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.66759 + 2 ALA 3 ALA 6 -0.30315 + 3 ALA 4 ALA 6 -1.92877 + 4 ALA 4 ALA 7 -0.71196 + 5 ALA 5 ALA 7 -0.98584 + 6 ALA 5 ALA 8 -0.51594 + 7 ALA 6 ALA 8 -1.22801 + 8 ALA 7 ALA 9 -0.66792 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.64852714218932 + VDW energy between peptide-group centers: -18.5697201562130 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.71766 + 2 ALA 4 ALA 6 -1.11628 + 3 ALA 4 ALA 7 -0.71403 + 4 ALA 5 ALA 7 -1.34505 + 5 ALA 5 ALA 8 -0.65210 + 6 ALA 6 ALA 8 -0.99860 + 7 ALA 6 ALA 9 -0.30977 + 8 ALA 7 ALA 9 -0.94001 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.71766 + 2 ALA 4 ALA 6 -1.11628 + 3 ALA 4 ALA 7 -0.71403 + 4 ALA 5 ALA 7 -1.34505 + 5 ALA 5 ALA 8 -0.65210 + 6 ALA 6 ALA 8 -0.99860 + 7 ALA 6 ALA 9 -0.30977 + 8 ALA 7 ALA 9 -0.94001 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 18 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 14 ALA 16 + 15 ALA 15 ALA 17 + 16 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.76507536706645 + VDW energy between peptide-group centers: -15.3223343756488 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.00490 + 2 ALA 4 ALA 6 -1.21761 + 3 ALA 4 ALA 7 -0.41867 + 4 ALA 5 ALA 7 -1.48208 + 5 ALA 5 ALA 8 -0.68041 + 6 ALA 6 ALA 8 -1.45637 + 7 ALA 7 ALA 9 -0.63160 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.00490 + 2 ALA 4 ALA 6 -1.21761 + 3 ALA 4 ALA 7 -0.41867 + 4 ALA 5 ALA 7 -1.48208 + 5 ALA 5 ALA 8 -0.68041 + 6 ALA 6 ALA 8 -1.45637 + 7 ALA 7 ALA 9 -0.63160 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 18 + 6 ALA 3 ALA 19 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 17 + 10 ALA 4 ALA 18 + 11 ALA 5 ALA 7 + 12 ALA 5 ALA 8 + 13 ALA 5 ALA 16 + 14 ALA 6 ALA 8 + 15 ALA 6 ALA 9 + 16 ALA 7 ALA 9 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.62527833001986 + VDW energy between peptide-group centers: -18.4142249675889 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20219 + 2 ALA 3 ALA 6 -0.31962 + 3 ALA 4 ALA 6 -0.92229 + 4 ALA 5 ALA 7 -0.69728 + 5 ALA 5 ALA 8 -0.32845 + 6 ALA 6 ALA 8 -1.27657 + 7 ALA 8 ALA 10 -0.60581 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20219 + 2 ALA 3 ALA 6 -0.31962 + 3 ALA 4 ALA 6 -0.92229 + 4 ALA 5 ALA 7 -0.69728 + 5 ALA 5 ALA 8 -0.32845 + 6 ALA 6 ALA 8 -1.27657 + 7 ALA 8 ALA 10 -0.60581 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 17 + 7 ALA 3 ALA 18 + 8 ALA 3 ALA 19 + 9 ALA 4 ALA 6 + 10 ALA 4 ALA 7 + 11 ALA 4 ALA 17 + 12 ALA 4 ALA 18 + 13 ALA 4 ALA 19 + 14 ALA 5 ALA 7 + 15 ALA 5 ALA 8 + 16 ALA 5 ALA 16 + 17 ALA 5 ALA 17 + 18 ALA 6 ALA 8 + 19 ALA 6 ALA 9 + 20 ALA 7 ALA 9 + 21 ALA 7 ALA 10 + 22 ALA 8 ALA 10 + 23 ALA 9 ALA 11 + 24 ALA 11 ALA 13 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2697357125232 + VDW energy between peptide-group centers: -20.4632514054023 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 19 -0.32148 + 2 ALA 3 ALA 5 -1.23338 + 3 ALA 3 ALA 19 -0.39009 + 4 ALA 4 ALA 6 -0.84298 + 5 ALA 5 ALA 7 -1.44602 + 6 ALA 5 ALA 8 -0.36091 + 7 ALA 6 ALA 8 -0.95147 + 8 ALA 6 ALA 9 -0.45844 + 9 ALA 7 ALA 9 -1.41114 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.23338 + 2 ALA 3 ALA 19 -0.39009 + 3 ALA 4 ALA 6 -0.84298 + 4 ALA 5 ALA 7 -1.44602 + 5 ALA 5 ALA 8 -0.36091 + 6 ALA 6 ALA 8 -0.95147 + 7 ALA 6 ALA 9 -0.45844 + 8 ALA 7 ALA 9 -1.41114 + UNRES seq: +Velocities reset to random values, time 3388.53 +Momenta zeroed out, time 3388.53 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 18 + 7 ALA 3 ALA 19 + 8 ALA 4 ALA 6 + 9 ALA 4 ALA 7 + 10 ALA 4 ALA 18 + 11 ALA 4 ALA 19 + 12 ALA 5 ALA 7 + 13 ALA 5 ALA 8 + 14 ALA 5 ALA 9 + 15 ALA 5 ALA 16 + 16 ALA 5 ALA 17 + 17 ALA 6 ALA 8 + 18 ALA 6 ALA 9 + 19 ALA 7 ALA 9 + 20 ALA 7 ALA 10 + 21 ALA 8 ALA 10 + 22 ALA 8 ALA 11 + 23 ALA 9 ALA 11 + 24 ALA 10 D 12 + 25 D 12 ALA 14 + 26 ALA 13 ALA 15 + 27 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3079182833716 + VDW energy between peptide-group centers: -22.0684514980355 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 19 -0.44534 + 2 ALA 3 ALA 5 -0.92812 + 3 ALA 3 ALA 18 -0.33309 + 4 ALA 3 ALA 19 -0.35278 + 5 ALA 4 ALA 6 -0.65350 + 6 ALA 4 ALA 18 -0.31068 + 7 ALA 5 ALA 7 -1.07108 + 8 ALA 5 ALA 8 -0.73858 + 9 ALA 6 ALA 8 -1.50835 + 10 ALA 6 ALA 9 -0.61773 + 11 ALA 7 ALA 9 -0.86300 + 12 ALA 8 ALA 10 -0.76948 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 19 -0.44534 + 2 ALA 3 ALA 5 -0.92812 + 3 ALA 3 ALA 18 -0.33309 + 4 ALA 4 ALA 6 -0.65350 + 5 ALA 5 ALA 7 -1.07108 + 6 ALA 5 ALA 8 -0.73858 + 7 ALA 6 ALA 8 -1.50835 + 8 ALA 6 ALA 9 -0.61773 + 9 ALA 7 ALA 9 -0.86300 + 10 ALA 8 ALA 10 -0.76948 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 19 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 16 + 10 ALA 5 ALA 17 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9086537077219 + VDW energy between peptide-group centers: -17.8035302955479 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.92210 + 2 ALA 4 ALA 6 -0.83755 + 3 ALA 5 ALA 7 -1.33959 + 4 ALA 5 ALA 8 -0.48453 + 5 ALA 6 ALA 8 -1.35469 + 6 ALA 6 ALA 9 -0.65017 + 7 ALA 7 ALA 9 -1.52366 + 8 ALA 8 ALA 10 -0.56239 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.92210 + 2 ALA 4 ALA 6 -0.83755 + 3 ALA 5 ALA 7 -1.33959 + 4 ALA 5 ALA 8 -0.48453 + 5 ALA 6 ALA 8 -1.35469 + 6 ALA 6 ALA 9 -0.65017 + 7 ALA 7 ALA 9 -1.52366 + 8 ALA 8 ALA 10 -0.56239 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 17 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 5 ALA 16 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.0565745228397 + VDW energy between peptide-group centers: -17.4234220196918 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.54359 + 2 ALA 4 ALA 6 -1.08593 + 3 ALA 5 ALA 7 -0.88651 + 4 ALA 5 ALA 8 -0.42984 + 5 ALA 5 ALA 16 -0.44814 + 6 ALA 6 ALA 8 -1.65644 + 7 ALA 6 ALA 9 -0.91583 + 8 ALA 7 ALA 9 -1.54450 + 9 ALA 8 ALA 10 -0.63918 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.54359 + 2 ALA 4 ALA 6 -1.08593 + 3 ALA 5 ALA 7 -0.88651 + 4 ALA 5 ALA 8 -0.42984 + 5 ALA 5 ALA 16 -0.44814 + 6 ALA 6 ALA 8 -1.65644 + 7 ALA 6 ALA 9 -0.91583 + 8 ALA 7 ALA 9 -1.54450 + 9 ALA 8 ALA 10 -0.63918 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 16 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 18 ALA 20 + 17 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.82889640380817 + VDW energy between peptide-group centers: -17.9861465794201 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.01942 + 2 ALA 4 ALA 6 -0.78433 + 3 ALA 4 ALA 7 -0.37189 + 4 ALA 5 ALA 7 -1.32047 + 5 ALA 5 ALA 8 -0.46085 + 6 ALA 6 ALA 8 -0.88068 + 7 ALA 6 ALA 9 -0.41718 + 8 ALA 7 ALA 9 -1.33120 + 9 ALA 8 ALA 10 -0.67225 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.01942 + 2 ALA 4 ALA 6 -0.78433 + 3 ALA 4 ALA 7 -0.37189 + 4 ALA 5 ALA 7 -1.32047 + 5 ALA 5 ALA 8 -0.46085 + 6 ALA 6 ALA 8 -0.88068 + 7 ALA 6 ALA 9 -0.41718 + 8 ALA 7 ALA 9 -1.33120 + 9 ALA 8 ALA 10 -0.67225 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 3 ALA 5 + 2 ALA 3 ALA 6 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 4 ALA 8 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 5 ALA 16 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1454936127113 + VDW energy between peptide-group centers: -17.5818054102556 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.89206 + 2 ALA 3 ALA 6 -0.36013 + 3 ALA 4 ALA 6 -1.33215 + 4 ALA 4 ALA 7 -0.61032 + 5 ALA 5 ALA 7 -1.20393 + 6 ALA 5 ALA 8 -0.87405 + 7 ALA 6 ALA 8 -1.67782 + 8 ALA 6 ALA 9 -0.75516 + 9 ALA 7 ALA 9 -1.23115 + 10 ALA 8 ALA 10 -0.66279 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.89206 + 2 ALA 3 ALA 6 -0.36013 + 3 ALA 4 ALA 6 -1.33215 + 4 ALA 4 ALA 7 -0.61032 + 5 ALA 5 ALA 7 -1.20393 + 6 ALA 5 ALA 8 -0.87405 + 7 ALA 6 ALA 8 -1.67782 + 8 ALA 6 ALA 9 -0.75516 + 9 ALA 7 ALA 9 -1.23115 + 10 ALA 8 ALA 10 -0.66279 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 10 D 12 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6019119045522 + VDW energy between peptide-group centers: -18.5598477960837 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.95086 + 2 ALA 3 ALA 6 -0.31536 + 3 ALA 4 ALA 6 -0.99106 + 4 ALA 4 ALA 7 -0.43326 + 5 ALA 5 ALA 7 -1.21272 + 6 ALA 5 ALA 8 -0.52154 + 7 ALA 6 ALA 8 -1.12084 + 8 ALA 6 ALA 9 -0.64751 + 9 ALA 7 ALA 9 -1.39671 + 10 ALA 8 ALA 10 -0.55214 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.95086 + 2 ALA 3 ALA 6 -0.31536 + 3 ALA 4 ALA 6 -0.99106 + 4 ALA 4 ALA 7 -0.43326 + 5 ALA 5 ALA 7 -1.21272 + 6 ALA 5 ALA 8 -0.52154 + 7 ALA 6 ALA 8 -1.12084 + 8 ALA 6 ALA 9 -0.64751 + 9 ALA 7 ALA 9 -1.39671 + 10 ALA 8 ALA 10 -0.55214 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 16 + 9 ALA 5 ALA 17 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2114141853311 + VDW energy between peptide-group centers: -18.5243154242722 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.84528 + 2 ALA 4 ALA 6 -1.26511 + 3 ALA 4 ALA 7 -0.44254 + 4 ALA 5 ALA 7 -1.22930 + 5 ALA 5 ALA 8 -0.41105 + 6 ALA 6 ALA 8 -1.29582 + 7 ALA 6 ALA 9 -0.65604 + 8 ALA 7 ALA 9 -1.32252 + 9 ALA 9 ALA 13 -0.30237 + 10 ALA 18 ALA 20 -0.54415 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.84528 + 2 ALA 4 ALA 6 -1.26511 + 3 ALA 4 ALA 7 -0.44254 + 4 ALA 5 ALA 7 -1.22930 + 5 ALA 5 ALA 8 -0.41105 + 6 ALA 6 ALA 8 -1.29582 + 7 ALA 6 ALA 9 -0.65604 + 8 ALA 7 ALA 9 -1.32252 + 9 ALA 9 ALA 13 -0.30237 + 10 ALA 18 ALA 20 -0.54415 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 5 ALA 16 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7605355067814 + VDW energy between peptide-group centers: -18.6240895155946 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.08995 + 2 ALA 4 ALA 6 -0.79118 + 3 ALA 4 ALA 7 -0.38861 + 4 ALA 5 ALA 7 -1.57142 + 5 ALA 5 ALA 8 -0.72228 + 6 ALA 6 ALA 8 -1.20520 + 7 ALA 6 ALA 9 -0.44369 + 8 ALA 7 ALA 9 -1.03149 + 9 ALA 8 ALA 10 -0.56713 + 10 ALA 18 ALA 20 -1.32498 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.08995 + 2 ALA 4 ALA 6 -0.79118 + 3 ALA 4 ALA 7 -0.38861 + 4 ALA 5 ALA 7 -1.57142 + 5 ALA 5 ALA 8 -0.72228 + 6 ALA 6 ALA 8 -1.20520 + 7 ALA 6 ALA 9 -0.44369 + 8 ALA 7 ALA 9 -1.03149 + 9 ALA 8 ALA 10 -0.56713 + 10 ALA 18 ALA 20 -1.32498 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2758154864679 + VDW energy between peptide-group centers: -18.9638622117036 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.82376 + 2 ALA 4 ALA 6 -1.25783 + 3 ALA 4 ALA 7 -0.44445 + 4 ALA 5 ALA 7 -1.01990 + 5 ALA 5 ALA 8 -0.58898 + 6 ALA 6 ALA 8 -1.40166 + 7 ALA 6 ALA 9 -0.73115 + 8 ALA 7 ALA 9 -1.23666 + 9 ALA 8 ALA 10 -0.52250 + 10 ALA 18 ALA 20 -0.74033 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.82376 + 2 ALA 4 ALA 6 -1.25783 + 3 ALA 4 ALA 7 -0.44445 + 4 ALA 5 ALA 7 -1.01990 + 5 ALA 5 ALA 8 -0.58898 + 6 ALA 6 ALA 8 -1.40166 + 7 ALA 6 ALA 9 -0.73115 + 8 ALA 7 ALA 9 -1.23666 + 9 ALA 8 ALA 10 -0.52250 + 10 ALA 18 ALA 20 -0.74033 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 21 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 21 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 16 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 D 12 ALA 14 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3708563170093 + VDW energy between peptide-group centers: -20.6518938861886 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86668 + 2 ALA 3 ALA 6 -0.36566 + 3 ALA 4 ALA 6 -1.29438 + 4 ALA 4 ALA 7 -0.46300 + 5 ALA 4 ALA 21 -0.39306 + 6 ALA 5 ALA 7 -1.04461 + 7 ALA 5 ALA 8 -0.44856 + 8 ALA 6 ALA 8 -1.13291 + 9 ALA 6 ALA 9 -0.42266 + 10 ALA 7 ALA 9 -0.90263 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86668 + 2 ALA 3 ALA 6 -0.36566 + 3 ALA 4 ALA 6 -1.29438 + 4 ALA 4 ALA 7 -0.46300 + 5 ALA 4 ALA 21 -0.39306 + 6 ALA 5 ALA 7 -1.04461 + 7 ALA 5 ALA 8 -0.44856 + 8 ALA 6 ALA 8 -1.13291 + 9 ALA 6 ALA 9 -0.42266 + 10 ALA 7 ALA 9 -0.90263 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 3476.09 +Momenta zeroed out, time 3476.09 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 4 ALA 20 + 9 ALA 4 ALA 21 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 5 ALA 16 + 14 ALA 5 ALA 17 + 15 ALA 6 ALA 8 + 16 ALA 6 ALA 9 + 17 ALA 7 ALA 9 + 18 ALA 7 ALA 10 + 19 ALA 8 ALA 10 + 20 ALA 9 ALA 11 + 21 ALA 9 ALA 14 + 22 D 12 ALA 14 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1604640810103 + VDW energy between peptide-group centers: -21.4690060198687 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.15121 + 2 ALA 3 ALA 6 -0.61335 + 3 ALA 4 ALA 6 -1.26605 + 4 ALA 4 ALA 7 -0.67153 + 5 ALA 4 ALA 21 -0.31475 + 6 ALA 5 ALA 7 -1.26021 + 7 ALA 5 ALA 8 -0.59418 + 8 ALA 6 ALA 8 -1.28335 + 9 ALA 6 ALA 9 -0.61700 + 10 ALA 7 ALA 9 -1.46534 + 11 ALA 8 ALA 10 -0.64001 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.15121 + 2 ALA 3 ALA 6 -0.61335 + 3 ALA 4 ALA 6 -1.26605 + 4 ALA 4 ALA 7 -0.67153 + 5 ALA 4 ALA 21 -0.31475 + 6 ALA 5 ALA 7 -1.26021 + 7 ALA 5 ALA 8 -0.59418 + 8 ALA 6 ALA 8 -1.28335 + 9 ALA 6 ALA 9 -0.61700 + 10 ALA 7 ALA 9 -1.46534 + 11 ALA 8 ALA 10 -0.64001 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 20 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 5 ALA 16 + 12 ALA 5 ALA 17 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9083580299572 + VDW energy between peptide-group centers: -21.1315847707904 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.10956 + 2 ALA 3 ALA 6 -0.53862 + 3 ALA 4 ALA 6 -1.20682 + 4 ALA 4 ALA 7 -0.53912 + 5 ALA 5 ALA 7 -1.14933 + 6 ALA 5 ALA 8 -0.44065 + 7 ALA 6 ALA 8 -1.12127 + 8 ALA 6 ALA 9 -0.60629 + 9 ALA 7 ALA 9 -1.06359 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.10956 + 2 ALA 3 ALA 6 -0.53862 + 3 ALA 4 ALA 6 -1.20682 + 4 ALA 4 ALA 7 -0.53912 + 5 ALA 5 ALA 7 -1.14933 + 6 ALA 5 ALA 8 -0.44065 + 7 ALA 6 ALA 8 -1.12127 + 8 ALA 6 ALA 9 -0.60629 + 9 ALA 7 ALA 9 -1.06359 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 19 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 18 + 6 ALA 3 ALA 19 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 19 + 10 ALA 4 ALA 20 + 11 ALA 5 ALA 7 + 12 ALA 5 ALA 8 + 13 ALA 5 ALA 17 + 14 ALA 5 ALA 18 + 15 ALA 6 ALA 8 + 16 ALA 6 ALA 9 + 17 ALA 7 ALA 9 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2737603044154 + VDW energy between peptide-group centers: -17.4258072477748 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.09480 + 2 ALA 3 ALA 6 -0.44657 + 3 ALA 4 ALA 6 -1.18650 + 4 ALA 4 ALA 7 -0.38492 + 5 ALA 5 ALA 7 -1.26260 + 6 ALA 5 ALA 8 -0.56791 + 7 ALA 6 ALA 8 -1.64917 + 8 ALA 6 ALA 9 -0.58390 + 9 ALA 7 ALA 9 -1.11378 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.09480 + 2 ALA 3 ALA 6 -0.44657 + 3 ALA 4 ALA 6 -1.18650 + 4 ALA 4 ALA 7 -0.38492 + 5 ALA 5 ALA 7 -1.26260 + 6 ALA 5 ALA 8 -0.56791 + 7 ALA 6 ALA 8 -1.64917 + 8 ALA 6 ALA 9 -0.58390 + 9 ALA 7 ALA 9 -1.11378 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 18 + 5 ALA 3 ALA 19 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 18 + 9 ALA 4 ALA 19 + 10 ALA 4 ALA 20 + 11 ALA 5 ALA 7 + 12 ALA 5 ALA 8 + 13 ALA 5 ALA 17 + 14 ALA 5 ALA 18 + 15 ALA 6 ALA 8 + 16 ALA 6 ALA 9 + 17 ALA 7 ALA 9 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 11 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.59099078811743 + VDW energy between peptide-group centers: -21.1233070295512 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.02570 + 2 ALA 3 ALA 6 -0.42827 + 3 ALA 4 ALA 6 -1.27176 + 4 ALA 5 ALA 7 -0.71556 + 5 ALA 5 ALA 17 -0.32725 + 6 ALA 6 ALA 8 -1.00036 + 7 ALA 6 ALA 9 -0.31566 + 8 ALA 7 ALA 9 -0.82454 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.02570 + 2 ALA 3 ALA 6 -0.42827 + 3 ALA 4 ALA 6 -1.27176 + 4 ALA 5 ALA 7 -0.71556 + 5 ALA 5 ALA 17 -0.32725 + 6 ALA 6 ALA 8 -1.00036 + 7 ALA 6 ALA 9 -0.31566 + 8 ALA 7 ALA 9 -0.82454 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 18 + 7 ALA 3 ALA 19 + 8 ALA 4 ALA 6 + 9 ALA 4 ALA 7 + 10 ALA 4 ALA 18 + 11 ALA 4 ALA 19 + 12 ALA 5 ALA 7 + 13 ALA 5 ALA 8 + 14 ALA 5 ALA 16 + 15 ALA 5 ALA 17 + 16 ALA 5 ALA 18 + 17 ALA 6 ALA 8 + 18 ALA 6 ALA 9 + 19 ALA 7 ALA 9 + 20 ALA 8 ALA 10 + 21 ALA 9 ALA 11 + 22 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2223279548163 + VDW energy between peptide-group centers: -18.8253518829838 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.61348 + 2 ALA 3 ALA 6 -0.57762 + 3 ALA 4 ALA 6 -1.10765 + 4 ALA 4 ALA 7 -0.38681 + 5 ALA 5 ALA 7 -1.41544 + 6 ALA 5 ALA 8 -0.62280 + 7 ALA 6 ALA 8 -1.41507 + 8 ALA 6 ALA 9 -0.45674 + 9 ALA 7 ALA 9 -1.00541 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.61348 + 2 ALA 3 ALA 6 -0.57762 + 3 ALA 4 ALA 6 -1.10765 + 4 ALA 4 ALA 7 -0.38681 + 5 ALA 5 ALA 7 -1.41544 + 6 ALA 5 ALA 8 -0.62280 + 7 ALA 6 ALA 8 -1.41507 + 8 ALA 6 ALA 9 -0.45674 + 9 ALA 7 ALA 9 -1.00541 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 18 + 7 ALA 3 ALA 19 + 8 ALA 4 ALA 6 + 9 ALA 4 ALA 7 + 10 ALA 4 ALA 8 + 11 ALA 4 ALA 18 + 12 ALA 4 ALA 19 + 13 ALA 5 ALA 7 + 14 ALA 5 ALA 8 + 15 ALA 5 ALA 9 + 16 ALA 5 ALA 16 + 17 ALA 5 ALA 17 + 18 ALA 6 ALA 8 + 19 ALA 6 ALA 9 + 20 ALA 7 ALA 9 + 21 ALA 7 ALA 10 + 22 ALA 8 ALA 10 + 23 ALA 9 ALA 11 + 24 ALA 10 D 12 + 25 ALA 13 ALA 15 + 26 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4024969289308 + VDW energy between peptide-group centers: -23.1575086517054 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 18 -0.31556 + 2 ALA 2 ALA 19 -0.33344 + 3 ALA 3 ALA 5 -1.23061 + 4 ALA 3 ALA 6 -0.44173 + 5 ALA 3 ALA 19 -0.32023 + 6 ALA 4 ALA 6 -1.16008 + 7 ALA 4 ALA 7 -0.52504 + 8 ALA 5 ALA 7 -1.15191 + 9 ALA 5 ALA 8 -0.56701 + 10 ALA 6 ALA 8 -1.15593 + 11 ALA 6 ALA 9 -0.68437 + 12 ALA 7 ALA 9 -1.20620 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 19 -0.33344 + 2 ALA 3 ALA 5 -1.23061 + 3 ALA 3 ALA 6 -0.44173 + 4 ALA 4 ALA 6 -1.16008 + 5 ALA 4 ALA 7 -0.52504 + 6 ALA 5 ALA 7 -1.15191 + 7 ALA 5 ALA 8 -0.56701 + 8 ALA 6 ALA 8 -1.15593 + 9 ALA 6 ALA 9 -0.68437 + 10 ALA 7 ALA 9 -1.20620 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 3 ALA 18 + 8 ALA 3 ALA 19 + 9 ALA 4 ALA 6 + 10 ALA 4 ALA 7 + 11 ALA 4 ALA 8 + 12 ALA 4 ALA 18 + 13 ALA 4 ALA 19 + 14 ALA 5 ALA 7 + 15 ALA 5 ALA 8 + 16 ALA 5 ALA 9 + 17 ALA 5 ALA 16 + 18 ALA 5 ALA 17 + 19 ALA 6 ALA 8 + 20 ALA 6 ALA 9 + 21 ALA 7 ALA 9 + 22 ALA 8 ALA 10 + 23 ALA 9 ALA 11 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3060543191431 + VDW energy between peptide-group centers: -18.6642024213889 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.08726 + 2 ALA 3 ALA 6 -0.70004 + 3 ALA 4 ALA 6 -1.47005 + 4 ALA 4 ALA 7 -0.60210 + 5 ALA 5 ALA 7 -1.27619 + 6 ALA 5 ALA 8 -0.64743 + 7 ALA 5 ALA 16 -0.37174 + 8 ALA 6 ALA 8 -1.83855 + 9 ALA 6 ALA 9 -0.67660 + 10 ALA 7 ALA 9 -1.13538 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.08726 + 2 ALA 3 ALA 6 -0.70004 + 3 ALA 4 ALA 6 -1.47005 + 4 ALA 4 ALA 7 -0.60210 + 5 ALA 5 ALA 7 -1.27619 + 6 ALA 5 ALA 8 -0.64743 + 7 ALA 5 ALA 16 -0.37174 + 8 ALA 6 ALA 8 -1.83855 + 9 ALA 6 ALA 9 -0.67660 + 10 ALA 7 ALA 9 -1.13538 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 18 + 7 ALA 3 ALA 19 + 8 ALA 4 ALA 6 + 9 ALA 4 ALA 7 + 10 ALA 4 ALA 18 + 11 ALA 4 ALA 19 + 12 ALA 5 ALA 7 + 13 ALA 5 ALA 8 + 14 ALA 5 ALA 16 + 15 ALA 5 ALA 17 + 16 ALA 5 ALA 18 + 17 ALA 6 ALA 8 + 18 ALA 6 ALA 9 + 19 ALA 7 ALA 9 + 20 ALA 8 ALA 10 + 21 ALA 9 ALA 11 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2102895654396 + VDW energy between peptide-group centers: -18.3439124737633 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24864 + 2 ALA 3 ALA 6 -0.68025 + 3 ALA 3 ALA 18 -0.30050 + 4 ALA 4 ALA 6 -1.55121 + 5 ALA 4 ALA 7 -0.48135 + 6 ALA 4 ALA 18 -0.34988 + 7 ALA 5 ALA 7 -1.27309 + 8 ALA 5 ALA 8 -0.53147 + 9 ALA 6 ALA 8 -1.47579 + 10 ALA 6 ALA 9 -0.40440 + 11 ALA 7 ALA 9 -1.04819 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24864 + 2 ALA 3 ALA 6 -0.68025 + 3 ALA 4 ALA 6 -1.55121 + 4 ALA 4 ALA 7 -0.48135 + 5 ALA 4 ALA 18 -0.34988 + 6 ALA 5 ALA 7 -1.27309 + 7 ALA 5 ALA 8 -0.53147 + 8 ALA 6 ALA 8 -1.47579 + 9 ALA 6 ALA 9 -0.40440 + 10 ALA 7 ALA 9 -1.04819 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 19 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 18 + 6 ALA 3 ALA 19 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 4 ALA 18 + 11 ALA 4 ALA 19 + 12 ALA 5 ALA 7 + 13 ALA 5 ALA 8 + 14 ALA 6 ALA 8 + 15 ALA 6 ALA 9 + 16 ALA 7 ALA 9 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.4680517930860 + VDW energy between peptide-group centers: -19.1597173812393 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.06171 + 2 ALA 3 ALA 6 -0.36825 + 3 ALA 4 ALA 6 -1.00826 + 4 ALA 4 ALA 7 -0.55025 + 5 ALA 5 ALA 7 -1.53608 + 6 ALA 5 ALA 8 -0.60707 + 7 ALA 6 ALA 8 -0.97216 + 8 ALA 7 ALA 9 -0.96313 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.06171 + 2 ALA 3 ALA 6 -0.36825 + 3 ALA 4 ALA 6 -1.00826 + 4 ALA 4 ALA 7 -0.55025 + 5 ALA 5 ALA 7 -1.53608 + 6 ALA 5 ALA 8 -0.60707 + 7 ALA 6 ALA 8 -0.97216 + 8 ALA 7 ALA 9 -0.96313 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 19 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 19 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 18 + 10 ALA 4 ALA 19 + 11 ALA 5 ALA 7 + 12 ALA 5 ALA 8 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 16 ALA 18 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4081818644747 + VDW energy between peptide-group centers: -19.1490771661349 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.88468 + 2 ALA 3 ALA 6 -0.30482 + 3 ALA 4 ALA 6 -1.34374 + 4 ALA 4 ALA 7 -0.72661 + 5 ALA 5 ALA 7 -1.41171 + 6 ALA 5 ALA 8 -0.73285 + 7 ALA 6 ALA 8 -1.25049 + 8 ALA 6 ALA 9 -0.32069 + 9 ALA 7 ALA 9 -0.82763 + 10 ALA 19 ALA 21 -0.75467 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.88468 + 2 ALA 3 ALA 6 -0.30482 + 3 ALA 4 ALA 6 -1.34374 + 4 ALA 4 ALA 7 -0.72661 + 5 ALA 5 ALA 7 -1.41171 + 6 ALA 5 ALA 8 -0.73285 + 7 ALA 6 ALA 8 -1.25049 + 8 ALA 6 ALA 9 -0.32069 + 9 ALA 7 ALA 9 -0.82763 + 10 ALA 19 ALA 21 -0.75467 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 3568.82 +Momenta zeroed out, time 3568.82 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 18 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 16 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.35583781277379 + VDW energy between peptide-group centers: -18.2372000101119 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.92357 + 2 ALA 3 ALA 6 -0.35611 + 3 ALA 4 ALA 6 -1.13340 + 4 ALA 4 ALA 7 -0.38734 + 5 ALA 5 ALA 7 -1.00162 + 6 ALA 5 ALA 8 -0.55801 + 7 ALA 6 ALA 8 -1.46476 + 8 ALA 7 ALA 9 -0.63187 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.92357 + 2 ALA 3 ALA 6 -0.35611 + 3 ALA 4 ALA 6 -1.13340 + 4 ALA 4 ALA 7 -0.38734 + 5 ALA 5 ALA 7 -1.00162 + 6 ALA 5 ALA 8 -0.55801 + 7 ALA 6 ALA 8 -1.46476 + 8 ALA 7 ALA 9 -0.63187 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 18 ALA 20 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.56705475173294 + VDW energy between peptide-group centers: -18.0861637625614 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86915 + 2 ALA 3 ALA 6 -0.31904 + 3 ALA 4 ALA 6 -1.02540 + 4 ALA 4 ALA 7 -0.39819 + 5 ALA 5 ALA 7 -1.09820 + 6 ALA 5 ALA 8 -0.73161 + 7 ALA 6 ALA 8 -1.51873 + 8 ALA 6 ALA 9 -0.34954 + 9 ALA 7 ALA 9 -0.70992 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86915 + 2 ALA 3 ALA 6 -0.31904 + 3 ALA 4 ALA 6 -1.02540 + 4 ALA 4 ALA 7 -0.39819 + 5 ALA 5 ALA 7 -1.09820 + 6 ALA 5 ALA 8 -0.73161 + 7 ALA 6 ALA 8 -1.51873 + 8 ALA 6 ALA 9 -0.34954 + 9 ALA 7 ALA 9 -0.70992 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0737453191944 + VDW energy between peptide-group centers: -18.6954531628230 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86264 + 2 ALA 4 ALA 6 -0.77309 + 3 ALA 4 ALA 7 -0.45065 + 4 ALA 5 ALA 7 -1.57397 + 5 ALA 5 ALA 8 -0.74745 + 6 ALA 6 ALA 8 -1.11808 + 7 ALA 6 ALA 9 -0.35871 + 8 ALA 7 ALA 9 -1.01685 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86264 + 2 ALA 4 ALA 6 -0.77309 + 3 ALA 4 ALA 7 -0.45065 + 4 ALA 5 ALA 7 -1.57397 + 5 ALA 5 ALA 8 -0.74745 + 6 ALA 6 ALA 8 -1.11808 + 7 ALA 6 ALA 9 -0.35871 + 8 ALA 7 ALA 9 -1.01685 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 18 + 7 ALA 3 ALA 19 + 8 ALA 4 ALA 6 + 9 ALA 4 ALA 7 + 10 ALA 4 ALA 18 + 11 ALA 4 ALA 19 + 12 ALA 5 ALA 7 + 13 ALA 5 ALA 8 + 14 ALA 5 ALA 16 + 15 ALA 6 ALA 8 + 16 ALA 6 ALA 9 + 17 ALA 7 ALA 9 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 16 ALA 18 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.4269959832820 + VDW energy between peptide-group centers: -20.1955062362556 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.73753 + 2 ALA 4 ALA 6 -1.28614 + 3 ALA 4 ALA 7 -0.49097 + 4 ALA 5 ALA 7 -1.27104 + 5 ALA 5 ALA 8 -0.39154 + 6 ALA 6 ALA 8 -1.18829 + 7 ALA 7 ALA 9 -0.73680 + 8 ALA 19 ALA 21 -0.70190 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.73753 + 2 ALA 4 ALA 6 -1.28614 + 3 ALA 4 ALA 7 -0.49097 + 4 ALA 5 ALA 7 -1.27104 + 5 ALA 5 ALA 8 -0.39154 + 6 ALA 6 ALA 8 -1.18829 + 7 ALA 7 ALA 9 -0.73680 + 8 ALA 19 ALA 21 -0.70190 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 3 ALA 18 + 8 ALA 3 ALA 19 + 9 ALA 4 ALA 6 + 10 ALA 4 ALA 7 + 11 ALA 4 ALA 18 + 12 ALA 4 ALA 19 + 13 ALA 5 ALA 7 + 14 ALA 5 ALA 8 + 15 ALA 6 ALA 8 + 16 ALA 6 ALA 9 + 17 ALA 7 ALA 9 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 11 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 16 ALA 18 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6561747580606 + VDW energy between peptide-group centers: -20.2116344436866 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 18 -0.41066 + 2 ALA 2 ALA 19 -0.31933 + 3 ALA 3 ALA 5 -1.19034 + 4 ALA 3 ALA 6 -0.61751 + 5 ALA 3 ALA 18 -0.31369 + 6 ALA 3 ALA 19 -0.43575 + 7 ALA 4 ALA 6 -1.31120 + 8 ALA 4 ALA 7 -0.62154 + 9 ALA 4 ALA 19 -0.33345 + 10 ALA 5 ALA 7 -1.41554 + 11 ALA 5 ALA 8 -0.53476 + 12 ALA 6 ALA 8 -1.26469 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 18 -0.41066 + 2 ALA 3 ALA 5 -1.19034 + 3 ALA 3 ALA 6 -0.61751 + 4 ALA 3 ALA 19 -0.43575 + 5 ALA 4 ALA 6 -1.31120 + 6 ALA 4 ALA 7 -0.62154 + 7 ALA 5 ALA 7 -1.41554 + 8 ALA 5 ALA 8 -0.53476 + 9 ALA 6 ALA 8 -1.26469 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 3 ALA 18 + 8 ALA 3 ALA 19 + 9 ALA 4 ALA 6 + 10 ALA 4 ALA 7 + 11 ALA 4 ALA 8 + 12 ALA 4 ALA 18 + 13 ALA 4 ALA 19 + 14 ALA 5 ALA 7 + 15 ALA 5 ALA 8 + 16 ALA 6 ALA 8 + 17 ALA 6 ALA 9 + 18 ALA 7 ALA 9 + 19 ALA 8 ALA 10 + 20 ALA 9 ALA 11 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1724065572594 + VDW energy between peptide-group centers: -21.0380641391183 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05249 + 2 ALA 3 ALA 6 -0.57643 + 3 ALA 3 ALA 19 -0.33410 + 4 ALA 4 ALA 6 -1.16203 + 5 ALA 4 ALA 7 -0.67182 + 6 ALA 4 ALA 19 -0.35733 + 7 ALA 5 ALA 7 -1.20693 + 8 ALA 5 ALA 8 -0.55573 + 9 ALA 6 ALA 8 -1.17731 + 10 ALA 6 ALA 9 -0.35531 + 11 ALA 7 ALA 9 -0.91990 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05249 + 2 ALA 3 ALA 6 -0.57643 + 3 ALA 4 ALA 6 -1.16203 + 4 ALA 4 ALA 7 -0.67182 + 5 ALA 4 ALA 19 -0.35733 + 6 ALA 5 ALA 7 -1.20693 + 7 ALA 5 ALA 8 -0.55573 + 8 ALA 6 ALA 8 -1.17731 + 9 ALA 6 ALA 9 -0.35531 + 10 ALA 7 ALA 9 -0.91990 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 18 + 3 ALA 2 ALA 19 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 18 + 7 ALA 3 ALA 19 + 8 ALA 4 ALA 6 + 9 ALA 4 ALA 7 + 10 ALA 4 ALA 18 + 11 ALA 4 ALA 19 + 12 ALA 5 ALA 7 + 13 ALA 5 ALA 8 + 14 ALA 5 ALA 9 + 15 ALA 5 ALA 18 + 16 ALA 6 ALA 8 + 17 ALA 6 ALA 9 + 18 ALA 7 ALA 9 + 19 ALA 8 ALA 10 + 20 ALA 9 ALA 11 + 21 ALA 13 ALA 15 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0390712343692 + VDW energy between peptide-group centers: -19.7950675386943 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 19 -0.32824 + 2 ALA 3 ALA 5 -1.19061 + 3 ALA 3 ALA 6 -0.39395 + 4 ALA 3 ALA 18 -0.40308 + 5 ALA 3 ALA 19 -0.42165 + 6 ALA 4 ALA 6 -1.21983 + 7 ALA 4 ALA 7 -0.45442 + 8 ALA 4 ALA 19 -0.44822 + 9 ALA 5 ALA 7 -1.35754 + 10 ALA 5 ALA 8 -0.65034 + 11 ALA 6 ALA 8 -1.44446 + 12 ALA 6 ALA 9 -0.80217 + 13 ALA 7 ALA 9 -1.35152 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19061 + 2 ALA 3 ALA 6 -0.39395 + 3 ALA 3 ALA 18 -0.40308 + 4 ALA 4 ALA 6 -1.21983 + 5 ALA 4 ALA 7 -0.45442 + 6 ALA 4 ALA 19 -0.44822 + 7 ALA 5 ALA 7 -1.35754 + 8 ALA 5 ALA 8 -0.65034 + 9 ALA 6 ALA 8 -1.44446 + 10 ALA 6 ALA 9 -0.80217 + 11 ALA 7 ALA 9 -1.35152 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 19 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 18 + 8 ALA 4 ALA 19 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.13513700476735 + VDW energy between peptide-group centers: -17.5496574205029 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.03761 + 2 ALA 3 ALA 6 -0.30656 + 3 ALA 4 ALA 6 -0.81394 + 4 ALA 4 ALA 19 -0.41177 + 5 ALA 5 ALA 7 -0.79656 + 6 ALA 5 ALA 8 -0.38358 + 7 ALA 6 ALA 8 -1.53214 + 8 ALA 6 ALA 9 -0.53977 + 9 ALA 7 ALA 9 -0.89159 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.03761 + 2 ALA 3 ALA 6 -0.30656 + 3 ALA 4 ALA 6 -0.81394 + 4 ALA 4 ALA 19 -0.41177 + 5 ALA 5 ALA 7 -0.79656 + 6 ALA 5 ALA 8 -0.38358 + 7 ALA 6 ALA 8 -1.53214 + 8 ALA 6 ALA 9 -0.53977 + 9 ALA 7 ALA 9 -0.89159 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 19 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 9 D 12 + 15 ALA 10 D 12 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.11598622357238 + VDW energy between peptide-group centers: -18.0940106775838 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.14712 + 2 ALA 3 ALA 6 -0.43660 + 3 ALA 4 ALA 6 -1.01242 + 4 ALA 5 ALA 7 -0.90507 + 5 ALA 5 ALA 8 -0.34840 + 6 ALA 6 ALA 8 -1.29688 + 7 ALA 6 ALA 9 -0.33604 + 8 ALA 7 ALA 9 -0.87331 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.14712 + 2 ALA 3 ALA 6 -0.43660 + 3 ALA 4 ALA 6 -1.01242 + 4 ALA 5 ALA 7 -0.90507 + 5 ALA 5 ALA 8 -0.34840 + 6 ALA 6 ALA 8 -1.29688 + 7 ALA 6 ALA 9 -0.33604 + 8 ALA 7 ALA 9 -0.87331 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 19 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 18 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0217806583972 + VDW energy between peptide-group centers: -15.7287674477866 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.50496 + 2 ALA 3 ALA 6 -0.48463 + 3 ALA 4 ALA 6 -1.12424 + 4 ALA 4 ALA 7 -0.61329 + 5 ALA 5 ALA 7 -1.81696 + 6 ALA 5 ALA 8 -0.67707 + 7 ALA 6 ALA 8 -1.13002 + 8 ALA 6 ALA 9 -0.33662 + 9 ALA 7 ALA 9 -1.23745 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.50496 + 2 ALA 3 ALA 6 -0.48463 + 3 ALA 4 ALA 6 -1.12424 + 4 ALA 4 ALA 7 -0.61329 + 5 ALA 5 ALA 7 -1.81696 + 6 ALA 5 ALA 8 -0.67707 + 7 ALA 6 ALA 8 -1.13002 + 8 ALA 6 ALA 9 -0.33662 + 9 ALA 7 ALA 9 -1.23745 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 3662.72 +Momenta zeroed out, time 3662.72 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0599756517685 + VDW energy between peptide-group centers: -19.4284910668861 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.06857 + 2 ALA 3 ALA 6 -0.65862 + 3 ALA 4 ALA 6 -1.37746 + 4 ALA 4 ALA 7 -0.80317 + 5 ALA 5 ALA 7 -1.24533 + 6 ALA 5 ALA 8 -0.70224 + 7 ALA 6 ALA 8 -1.28976 + 8 ALA 6 ALA 9 -0.47791 + 9 ALA 7 ALA 9 -0.92244 + 10 ALA 8 ALA 10 -0.66715 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.06857 + 2 ALA 3 ALA 6 -0.65862 + 3 ALA 4 ALA 6 -1.37746 + 4 ALA 4 ALA 7 -0.80317 + 5 ALA 5 ALA 7 -1.24533 + 6 ALA 5 ALA 8 -0.70224 + 7 ALA 6 ALA 8 -1.28976 + 8 ALA 6 ALA 9 -0.47791 + 9 ALA 7 ALA 9 -0.92244 + 10 ALA 8 ALA 10 -0.66715 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6718092134007 + VDW energy between peptide-group centers: -17.6199469326416 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.34143 + 2 ALA 3 ALA 6 -0.42266 + 3 ALA 4 ALA 6 -0.97891 + 4 ALA 4 ALA 7 -0.57675 + 5 ALA 5 ALA 7 -1.53727 + 6 ALA 5 ALA 8 -0.49624 + 7 ALA 6 ALA 8 -0.87496 + 8 ALA 7 ALA 9 -0.94583 + 9 ALA 8 ALA 10 -0.86069 + 10 ALA 9 ALA 13 -0.31417 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.34143 + 2 ALA 3 ALA 6 -0.42266 + 3 ALA 4 ALA 6 -0.97891 + 4 ALA 4 ALA 7 -0.57675 + 5 ALA 5 ALA 7 -1.53727 + 6 ALA 5 ALA 8 -0.49624 + 7 ALA 6 ALA 8 -0.87496 + 8 ALA 7 ALA 9 -0.94583 + 9 ALA 8 ALA 10 -0.86069 + 10 ALA 9 ALA 13 -0.31417 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 ALA 13 + 16 ALA 9 ALA 14 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.64774392434018 + VDW energy between peptide-group centers: -16.5954424569922 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64617 + 2 ALA 3 ALA 5 -0.85112 + 3 ALA 3 ALA 6 -0.39215 + 4 ALA 4 ALA 6 -1.57148 + 5 ALA 4 ALA 7 -0.45420 + 6 ALA 5 ALA 7 -1.03338 + 7 ALA 6 ALA 8 -0.99400 + 8 ALA 7 ALA 9 -0.86941 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64617 + 2 ALA 3 ALA 5 -0.85112 + 3 ALA 3 ALA 6 -0.39215 + 4 ALA 4 ALA 6 -1.57148 + 5 ALA 4 ALA 7 -0.45420 + 6 ALA 5 ALA 7 -1.03338 + 7 ALA 6 ALA 8 -0.99400 + 8 ALA 7 ALA 9 -0.86941 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 13 + 15 ALA 9 ALA 14 + 16 ALA 11 ALA 13 + 17 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.00606723859375 + VDW energy between peptide-group centers: -16.8165432254479 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86942 + 2 ALA 3 ALA 5 -0.83074 + 3 ALA 3 ALA 6 -0.32115 + 4 ALA 4 ALA 6 -1.18259 + 5 ALA 4 ALA 7 -0.36957 + 6 ALA 5 ALA 7 -0.84635 + 7 ALA 6 ALA 8 -0.91022 + 8 ALA 7 ALA 9 -1.09495 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86942 + 2 ALA 3 ALA 5 -0.83074 + 3 ALA 3 ALA 6 -0.32115 + 4 ALA 4 ALA 6 -1.18259 + 5 ALA 4 ALA 7 -0.36957 + 6 ALA 5 ALA 7 -0.84635 + 7 ALA 6 ALA 8 -0.91022 + 8 ALA 7 ALA 9 -1.09495 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 14 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1875233548611 + VDW energy between peptide-group centers: -17.0146236933301 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75375 + 2 ALA 3 ALA 5 -1.28882 + 3 ALA 3 ALA 6 -0.59626 + 4 ALA 4 ALA 6 -1.40180 + 5 ALA 4 ALA 7 -0.59372 + 6 ALA 5 ALA 7 -1.12147 + 7 ALA 5 ALA 8 -0.35636 + 8 ALA 6 ALA 8 -0.97132 + 9 ALA 6 ALA 9 -0.47311 + 10 ALA 7 ALA 9 -1.28938 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75375 + 2 ALA 3 ALA 5 -1.28882 + 3 ALA 3 ALA 6 -0.59626 + 4 ALA 4 ALA 6 -1.40180 + 5 ALA 4 ALA 7 -0.59372 + 6 ALA 5 ALA 7 -1.12147 + 7 ALA 5 ALA 8 -0.35636 + 8 ALA 6 ALA 8 -0.97132 + 9 ALA 6 ALA 9 -0.47311 + 10 ALA 7 ALA 9 -1.28938 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 14 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3702061978699 + VDW energy between peptide-group centers: -16.6819830550052 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52299 + 2 ALA 3 ALA 5 -1.41693 + 3 ALA 3 ALA 6 -0.74514 + 4 ALA 4 ALA 6 -1.30469 + 5 ALA 4 ALA 7 -0.59748 + 6 ALA 5 ALA 7 -1.41009 + 7 ALA 5 ALA 8 -0.82341 + 8 ALA 6 ALA 8 -1.62381 + 9 ALA 6 ALA 9 -0.68960 + 10 ALA 7 ALA 9 -1.12772 + 11 ALA 8 ALA 10 -0.81017 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52299 + 2 ALA 3 ALA 5 -1.41693 + 3 ALA 3 ALA 6 -0.74514 + 4 ALA 4 ALA 6 -1.30469 + 5 ALA 4 ALA 7 -0.59748 + 6 ALA 5 ALA 7 -1.41009 + 7 ALA 5 ALA 8 -0.82341 + 8 ALA 6 ALA 8 -1.62381 + 9 ALA 6 ALA 9 -0.68960 + 10 ALA 7 ALA 9 -1.12772 + 11 ALA 8 ALA 10 -0.81017 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 ALA 13 + 16 ALA 11 ALA 13 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1595664983903 + VDW energy between peptide-group centers: -19.2172038715457 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59530 + 2 ALA 3 ALA 5 -1.08443 + 3 ALA 3 ALA 6 -0.40951 + 4 ALA 4 ALA 6 -0.95871 + 5 ALA 4 ALA 7 -0.47213 + 6 ALA 5 ALA 7 -1.24101 + 7 ALA 5 ALA 8 -0.48363 + 8 ALA 6 ALA 8 -1.10317 + 9 ALA 6 ALA 9 -0.53013 + 10 ALA 7 ALA 9 -1.29250 + 11 ALA 7 ALA 10 -0.31539 + 12 ALA 8 ALA 10 -0.65939 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59530 + 2 ALA 3 ALA 5 -1.08443 + 3 ALA 3 ALA 6 -0.40951 + 4 ALA 4 ALA 6 -0.95871 + 5 ALA 4 ALA 7 -0.47213 + 6 ALA 5 ALA 7 -1.24101 + 7 ALA 5 ALA 8 -0.48363 + 8 ALA 6 ALA 8 -1.10317 + 9 ALA 6 ALA 9 -0.53013 + 10 ALA 7 ALA 9 -1.29250 + 11 ALA 7 ALA 10 -0.31539 + 12 ALA 8 ALA 10 -0.65939 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7485270152317 + VDW energy between peptide-group centers: -13.5333578292044 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.10475 + 2 ALA 2 ALA 5 -0.44588 + 3 ALA 3 ALA 5 -1.23896 + 4 ALA 3 ALA 6 -0.81121 + 5 ALA 4 ALA 6 -1.90365 + 6 ALA 4 ALA 7 -0.81552 + 7 ALA 5 ALA 7 -1.23651 + 8 ALA 5 ALA 8 -0.53514 + 9 ALA 6 ALA 8 -1.43446 + 10 ALA 6 ALA 9 -0.67740 + 11 ALA 7 ALA 9 -1.65391 + 12 ALA 7 ALA 10 -0.31597 + 13 ALA 8 ALA 10 -0.79545 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.10475 + 2 ALA 2 ALA 5 -0.44588 + 3 ALA 3 ALA 5 -1.23896 + 4 ALA 3 ALA 6 -0.81121 + 5 ALA 4 ALA 6 -1.90365 + 6 ALA 4 ALA 7 -0.81552 + 7 ALA 5 ALA 7 -1.23651 + 8 ALA 5 ALA 8 -0.53514 + 9 ALA 6 ALA 8 -1.43446 + 10 ALA 6 ALA 9 -0.67740 + 11 ALA 7 ALA 9 -1.65391 + 12 ALA 7 ALA 10 -0.31597 + 13 ALA 8 ALA 10 -0.79545 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 ALA 14 + 18 ALA 11 ALA 13 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5277325755619 + VDW energy between peptide-group centers: -17.1851138175638 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.17199 + 2 ALA 3 ALA 6 -0.37425 + 3 ALA 4 ALA 6 -0.95659 + 4 ALA 4 ALA 7 -0.48790 + 5 ALA 5 ALA 7 -1.56700 + 6 ALA 5 ALA 8 -0.78065 + 7 ALA 6 ALA 8 -1.23227 + 8 ALA 6 ALA 9 -0.55857 + 9 ALA 7 ALA 9 -1.10727 + 10 ALA 8 ALA 10 -0.81992 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.17199 + 2 ALA 3 ALA 6 -0.37425 + 3 ALA 4 ALA 6 -0.95659 + 4 ALA 4 ALA 7 -0.48790 + 5 ALA 5 ALA 7 -1.56700 + 6 ALA 5 ALA 8 -0.78065 + 7 ALA 6 ALA 8 -1.23227 + 8 ALA 6 ALA 9 -0.55857 + 9 ALA 7 ALA 9 -1.10727 + 10 ALA 8 ALA 10 -0.81992 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 14 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0378006152211 + VDW energy between peptide-group centers: -16.7980868074615 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.18947 + 2 ALA 3 ALA 6 -0.76626 + 3 ALA 4 ALA 6 -1.55332 + 4 ALA 4 ALA 7 -0.59787 + 5 ALA 5 ALA 7 -1.08179 + 6 ALA 5 ALA 8 -0.58742 + 7 ALA 6 ALA 8 -1.48656 + 8 ALA 6 ALA 9 -0.57221 + 9 ALA 7 ALA 9 -1.08337 + 10 ALA 8 ALA 10 -0.72940 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.18947 + 2 ALA 3 ALA 6 -0.76626 + 3 ALA 4 ALA 6 -1.55332 + 4 ALA 4 ALA 7 -0.59787 + 5 ALA 5 ALA 7 -1.08179 + 6 ALA 5 ALA 8 -0.58742 + 7 ALA 6 ALA 8 -1.48656 + 8 ALA 6 ALA 9 -0.57221 + 9 ALA 7 ALA 9 -1.08337 + 10 ALA 8 ALA 10 -0.72940 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 3754.27 +Momenta zeroed out, time 3754.27 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.95945636807762 + VDW energy between peptide-group centers: -17.7578681937604 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.95724 + 2 ALA 3 ALA 6 -0.46083 + 3 ALA 4 ALA 6 -1.25782 + 4 ALA 4 ALA 7 -0.58510 + 5 ALA 5 ALA 7 -1.25992 + 6 ALA 5 ALA 8 -0.33619 + 7 ALA 6 ALA 8 -0.89798 + 8 ALA 6 ALA 9 -0.38532 + 9 ALA 7 ALA 9 -1.11857 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.95724 + 2 ALA 3 ALA 6 -0.46083 + 3 ALA 4 ALA 6 -1.25782 + 4 ALA 4 ALA 7 -0.58510 + 5 ALA 5 ALA 7 -1.25992 + 6 ALA 5 ALA 8 -0.33619 + 7 ALA 6 ALA 8 -0.89798 + 8 ALA 6 ALA 9 -0.38532 + 9 ALA 7 ALA 9 -1.11857 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5363049705972 + VDW energy between peptide-group centers: -16.9338464019501 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60273 + 2 ALA 3 ALA 5 -1.63887 + 3 ALA 3 ALA 6 -0.71068 + 4 ALA 4 ALA 6 -1.26741 + 5 ALA 4 ALA 7 -0.49303 + 6 ALA 5 ALA 7 -1.17467 + 7 ALA 5 ALA 8 -0.47851 + 8 ALA 6 ALA 8 -1.26078 + 9 ALA 6 ALA 9 -0.58411 + 10 ALA 7 ALA 9 -1.28153 + 11 ALA 8 ALA 10 -0.52591 + 12 ALA 10 ALA 13 -0.32856 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60273 + 2 ALA 3 ALA 5 -1.63887 + 3 ALA 3 ALA 6 -0.71068 + 4 ALA 4 ALA 6 -1.26741 + 5 ALA 4 ALA 7 -0.49303 + 6 ALA 5 ALA 7 -1.17467 + 7 ALA 5 ALA 8 -0.47851 + 8 ALA 6 ALA 8 -1.26078 + 9 ALA 6 ALA 9 -0.58411 + 10 ALA 7 ALA 9 -1.28153 + 11 ALA 8 ALA 10 -0.52591 + 12 ALA 10 ALA 13 -0.32856 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 10 ALA 14 + 23 ALA 11 ALA 13 + 24 ALA 15 ALA 17 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3700459048529 + VDW energy between peptide-group centers: -16.8048584963611 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.73220 + 2 ALA 3 ALA 6 -0.85679 + 3 ALA 4 ALA 6 -1.23222 + 4 ALA 4 ALA 7 -0.60827 + 5 ALA 5 ALA 7 -1.42536 + 6 ALA 5 ALA 8 -0.93954 + 7 ALA 6 ALA 8 -1.47139 + 8 ALA 6 ALA 9 -0.71702 + 9 ALA 7 ALA 9 -1.27587 + 10 ALA 10 ALA 13 -0.88346 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.73220 + 2 ALA 3 ALA 6 -0.85679 + 3 ALA 4 ALA 6 -1.23222 + 4 ALA 4 ALA 7 -0.60827 + 5 ALA 5 ALA 7 -1.42536 + 6 ALA 5 ALA 8 -0.93954 + 7 ALA 6 ALA 8 -1.47139 + 8 ALA 6 ALA 9 -0.71702 + 9 ALA 7 ALA 9 -1.27587 + 10 ALA 10 ALA 13 -0.88346 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 13 + 18 ALA 9 ALA 14 + 19 ALA 10 ALA 13 + 20 ALA 10 ALA 14 + 21 ALA 11 ALA 13 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4845322204448 + VDW energy between peptide-group centers: -17.0633772762980 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67391 + 2 ALA 3 ALA 5 -1.20739 + 3 ALA 3 ALA 6 -0.70933 + 4 ALA 4 ALA 6 -1.51302 + 5 ALA 4 ALA 7 -0.76602 + 6 ALA 5 ALA 7 -1.34909 + 7 ALA 5 ALA 8 -0.73138 + 8 ALA 6 ALA 8 -1.48148 + 9 ALA 6 ALA 9 -0.78454 + 10 ALA 7 ALA 9 -1.30827 + 11 ALA 9 ALA 14 -0.30239 + 12 ALA 10 ALA 13 -0.38636 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67391 + 2 ALA 3 ALA 5 -1.20739 + 3 ALA 3 ALA 6 -0.70933 + 4 ALA 4 ALA 6 -1.51302 + 5 ALA 4 ALA 7 -0.76602 + 6 ALA 5 ALA 7 -1.34909 + 7 ALA 5 ALA 8 -0.73138 + 8 ALA 6 ALA 8 -1.48148 + 9 ALA 6 ALA 9 -0.78454 + 10 ALA 7 ALA 9 -1.30827 + 11 ALA 9 ALA 14 -0.30239 + 12 ALA 10 ALA 13 -0.38636 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 ALA 13 + 16 ALA 9 ALA 14 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3469234864370 + VDW energy between peptide-group centers: -17.5347870584915 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78316 + 2 ALA 3 ALA 5 -1.18468 + 3 ALA 3 ALA 6 -0.42032 + 4 ALA 4 ALA 6 -1.15510 + 5 ALA 4 ALA 7 -0.46397 + 6 ALA 5 ALA 7 -1.30221 + 7 ALA 5 ALA 8 -0.39105 + 8 ALA 6 ALA 8 -1.13563 + 9 ALA 6 ALA 9 -0.42224 + 10 ALA 7 ALA 9 -1.38317 + 11 ALA 10 ALA 13 -0.30209 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78316 + 2 ALA 3 ALA 5 -1.18468 + 3 ALA 3 ALA 6 -0.42032 + 4 ALA 4 ALA 6 -1.15510 + 5 ALA 4 ALA 7 -0.46397 + 6 ALA 5 ALA 7 -1.30221 + 7 ALA 5 ALA 8 -0.39105 + 8 ALA 6 ALA 8 -1.13563 + 9 ALA 6 ALA 9 -0.42224 + 10 ALA 7 ALA 9 -1.38317 + 11 ALA 10 ALA 13 -0.30209 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 13 + 16 ALA 9 ALA 14 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 10 ALA 14 + 20 ALA 11 ALA 13 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1674523929138 + VDW energy between peptide-group centers: -19.2559238839674 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68580 + 2 ALA 3 ALA 5 -1.53238 + 3 ALA 3 ALA 6 -0.63995 + 4 ALA 4 ALA 6 -1.18117 + 5 ALA 4 ALA 7 -0.40580 + 6 ALA 5 ALA 7 -1.05723 + 7 ALA 5 ALA 8 -0.61515 + 8 ALA 6 ALA 8 -1.27303 + 9 ALA 6 ALA 9 -0.39752 + 10 ALA 7 ALA 9 -0.80335 + 11 ALA 9 ALA 14 -0.40381 + 12 ALA 10 ALA 13 -0.97177 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68580 + 2 ALA 3 ALA 5 -1.53238 + 3 ALA 3 ALA 6 -0.63995 + 4 ALA 4 ALA 6 -1.18117 + 5 ALA 4 ALA 7 -0.40580 + 6 ALA 5 ALA 7 -1.05723 + 7 ALA 5 ALA 8 -0.61515 + 8 ALA 6 ALA 8 -1.27303 + 9 ALA 6 ALA 9 -0.39752 + 10 ALA 7 ALA 9 -0.80335 + 11 ALA 9 ALA 14 -0.40381 + 12 ALA 10 ALA 13 -0.97177 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0047723044097 + VDW energy between peptide-group centers: -14.9723066624132 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60755 + 2 ALA 3 ALA 5 -1.28995 + 3 ALA 3 ALA 6 -0.57064 + 4 ALA 4 ALA 6 -1.15827 + 5 ALA 4 ALA 7 -0.72205 + 6 ALA 5 ALA 7 -1.62423 + 7 ALA 5 ALA 8 -1.08091 + 8 ALA 6 ALA 8 -1.64455 + 9 ALA 6 ALA 9 -0.56968 + 10 ALA 7 ALA 9 -1.12710 + 11 ALA 10 ALA 13 -0.35817 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60755 + 2 ALA 3 ALA 5 -1.28995 + 3 ALA 3 ALA 6 -0.57064 + 4 ALA 4 ALA 6 -1.15827 + 5 ALA 4 ALA 7 -0.72205 + 6 ALA 5 ALA 7 -1.62423 + 7 ALA 5 ALA 8 -1.08091 + 8 ALA 6 ALA 8 -1.64455 + 9 ALA 6 ALA 9 -0.56968 + 10 ALA 7 ALA 9 -1.12710 + 11 ALA 10 ALA 13 -0.35817 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4436813728615 + VDW energy between peptide-group centers: -18.2906909390755 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.98942 + 2 ALA 2 ALA 5 -0.36817 + 3 ALA 3 ALA 5 -1.14640 + 4 ALA 3 ALA 6 -0.71461 + 5 ALA 4 ALA 6 -1.60707 + 6 ALA 4 ALA 7 -0.57115 + 7 ALA 5 ALA 7 -1.03262 + 8 ALA 5 ALA 8 -0.33890 + 9 ALA 6 ALA 8 -1.12159 + 10 ALA 7 ALA 9 -0.83622 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.98942 + 2 ALA 2 ALA 5 -0.36817 + 3 ALA 3 ALA 5 -1.14640 + 4 ALA 3 ALA 6 -0.71461 + 5 ALA 4 ALA 6 -1.60707 + 6 ALA 4 ALA 7 -0.57115 + 7 ALA 5 ALA 7 -1.03262 + 8 ALA 5 ALA 8 -0.33890 + 9 ALA 6 ALA 8 -1.12159 + 10 ALA 7 ALA 9 -0.83622 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 9 ALA 13 + 15 ALA 9 ALA 14 + 16 ALA 10 D 12 + 17 ALA 10 ALA 13 + 18 ALA 11 ALA 13 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9437211611147 + VDW energy between peptide-group centers: -17.8486150845902 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65135 + 2 ALA 3 ALA 5 -1.59314 + 3 ALA 3 ALA 6 -0.56940 + 4 ALA 4 ALA 6 -1.00296 + 5 ALA 4 ALA 7 -0.43931 + 6 ALA 5 ALA 7 -1.42402 + 7 ALA 5 ALA 8 -0.49459 + 8 ALA 6 ALA 8 -1.08340 + 9 ALA 6 ALA 9 -0.52889 + 10 ALA 7 ALA 9 -1.30781 + 11 ALA 10 ALA 13 -0.45841 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65135 + 2 ALA 3 ALA 5 -1.59314 + 3 ALA 3 ALA 6 -0.56940 + 4 ALA 4 ALA 6 -1.00296 + 5 ALA 4 ALA 7 -0.43931 + 6 ALA 5 ALA 7 -1.42402 + 7 ALA 5 ALA 8 -0.49459 + 8 ALA 6 ALA 8 -1.08340 + 9 ALA 6 ALA 9 -0.52889 + 10 ALA 7 ALA 9 -1.30781 + 11 ALA 10 ALA 13 -0.45841 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0838105623584 + VDW energy between peptide-group centers: -19.0964231442992 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58540 + 2 ALA 3 ALA 5 -1.33377 + 3 ALA 3 ALA 6 -0.62681 + 4 ALA 4 ALA 6 -1.14147 + 5 ALA 4 ALA 7 -0.39638 + 6 ALA 5 ALA 7 -1.02128 + 7 ALA 5 ALA 8 -0.55381 + 8 ALA 6 ALA 8 -1.47304 + 9 ALA 6 ALA 9 -0.88996 + 10 ALA 7 ALA 9 -1.20271 + 11 ALA 10 ALA 13 -0.42498 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58540 + 2 ALA 3 ALA 5 -1.33377 + 3 ALA 3 ALA 6 -0.62681 + 4 ALA 4 ALA 6 -1.14147 + 5 ALA 4 ALA 7 -0.39638 + 6 ALA 5 ALA 7 -1.02128 + 7 ALA 5 ALA 8 -0.55381 + 8 ALA 6 ALA 8 -1.47304 + 9 ALA 6 ALA 9 -0.88996 + 10 ALA 7 ALA 9 -1.20271 + 11 ALA 10 ALA 13 -0.42498 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 3846.24 +Momenta zeroed out, time 3846.24 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 2 ALA 17 + 5 ALA 3 ALA 5 + 6 ALA 3 ALA 6 + 7 ALA 3 ALA 7 + 8 ALA 4 ALA 6 + 9 ALA 4 ALA 7 + 10 ALA 4 ALA 8 + 11 ALA 5 ALA 7 + 12 ALA 5 ALA 8 + 13 ALA 5 ALA 9 + 14 ALA 6 ALA 8 + 15 ALA 6 ALA 9 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 13 + 20 ALA 9 ALA 14 + 21 ALA 10 D 12 + 22 ALA 10 ALA 13 + 23 ALA 11 ALA 13 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9917930991469 + VDW energy between peptide-group centers: -23.0708589845643 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.99749 + 2 ALA 2 ALA 5 -0.48224 + 3 ALA 3 ALA 5 -1.31702 + 4 ALA 3 ALA 6 -0.66968 + 5 ALA 4 ALA 6 -1.24721 + 6 ALA 4 ALA 7 -0.48673 + 7 ALA 5 ALA 7 -1.15838 + 8 ALA 5 ALA 8 -0.60352 + 9 ALA 6 ALA 8 -1.45435 + 10 ALA 6 ALA 9 -0.54015 + 11 ALA 7 ALA 9 -1.08488 + 12 ALA 9 ALA 13 -0.38731 + 13 ALA 10 ALA 13 -0.38849 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.99749 + 2 ALA 2 ALA 5 -0.48224 + 3 ALA 3 ALA 5 -1.31702 + 4 ALA 3 ALA 6 -0.66968 + 5 ALA 4 ALA 6 -1.24721 + 6 ALA 4 ALA 7 -0.48673 + 7 ALA 5 ALA 7 -1.15838 + 8 ALA 5 ALA 8 -0.60352 + 9 ALA 6 ALA 8 -1.45435 + 10 ALA 6 ALA 9 -0.54015 + 11 ALA 7 ALA 9 -1.08488 + 12 ALA 10 ALA 13 -0.38849 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7163542764406 + VDW energy between peptide-group centers: -19.6787259599578 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59214 + 2 ALA 3 ALA 5 -1.55391 + 3 ALA 3 ALA 6 -0.52662 + 4 ALA 4 ALA 6 -1.00467 + 5 ALA 5 ALA 7 -0.84118 + 6 ALA 5 ALA 8 -0.49739 + 7 ALA 6 ALA 8 -1.36766 + 8 ALA 6 ALA 9 -0.33991 + 9 ALA 7 ALA 9 -0.56791 + 10 ALA 17 ALA 19 -0.52343 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59214 + 2 ALA 3 ALA 5 -1.55391 + 3 ALA 3 ALA 6 -0.52662 + 4 ALA 4 ALA 6 -1.00467 + 5 ALA 5 ALA 7 -0.84118 + 6 ALA 5 ALA 8 -0.49739 + 7 ALA 6 ALA 8 -1.36766 + 8 ALA 6 ALA 9 -0.33991 + 9 ALA 7 ALA 9 -0.56791 + 10 ALA 17 ALA 19 -0.52343 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1517194222749 + VDW energy between peptide-group centers: -15.9175138664891 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.97705 + 2 ALA 2 ALA 5 -0.37266 + 3 ALA 3 ALA 5 -1.46777 + 4 ALA 3 ALA 6 -0.30710 + 5 ALA 4 ALA 6 -0.73802 + 6 ALA 4 ALA 7 -0.30041 + 7 ALA 5 ALA 7 -1.41102 + 8 ALA 5 ALA 8 -0.60252 + 9 ALA 6 ALA 8 -1.12006 + 10 ALA 6 ALA 9 -0.50051 + 11 ALA 7 ALA 9 -1.20652 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.97705 + 2 ALA 2 ALA 5 -0.37266 + 3 ALA 3 ALA 5 -1.46777 + 4 ALA 3 ALA 6 -0.30710 + 5 ALA 4 ALA 6 -0.73802 + 6 ALA 4 ALA 7 -0.30041 + 7 ALA 5 ALA 7 -1.41102 + 8 ALA 5 ALA 8 -0.60252 + 9 ALA 6 ALA 8 -1.12006 + 10 ALA 6 ALA 9 -0.50051 + 11 ALA 7 ALA 9 -1.20652 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4655182042858 + VDW energy between peptide-group centers: -16.8897827737997 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.25526 + 2 ALA 3 ALA 5 -0.69328 + 3 ALA 4 ALA 6 -1.39446 + 4 ALA 4 ALA 7 -0.40215 + 5 ALA 5 ALA 7 -0.96987 + 6 ALA 5 ALA 8 -0.54773 + 7 ALA 6 ALA 8 -1.62570 + 8 ALA 6 ALA 9 -0.47590 + 9 ALA 7 ALA 9 -0.77869 + 10 ALA 17 ALA 19 -0.64271 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.25526 + 2 ALA 3 ALA 5 -0.69328 + 3 ALA 4 ALA 6 -1.39446 + 4 ALA 4 ALA 7 -0.40215 + 5 ALA 5 ALA 7 -0.96987 + 6 ALA 5 ALA 8 -0.54773 + 7 ALA 6 ALA 8 -1.62570 + 8 ALA 6 ALA 9 -0.47590 + 9 ALA 7 ALA 9 -0.77869 + 10 ALA 17 ALA 19 -0.64271 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 21 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 9 ALA 13 + 21 ALA 10 D 12 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.7135128274142 + VDW energy between peptide-group centers: -17.0144709778641 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51878 + 2 ALA 3 ALA 5 -1.41643 + 3 ALA 3 ALA 6 -0.53853 + 4 ALA 4 ALA 6 -1.04377 + 5 ALA 4 ALA 7 -0.80645 + 6 ALA 5 ALA 7 -1.77103 + 7 ALA 5 ALA 8 -0.67224 + 8 ALA 6 ALA 8 -1.05875 + 9 ALA 6 ALA 9 -0.47375 + 10 ALA 7 ALA 9 -1.66456 + 11 ALA 17 ALA 19 -0.93009 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51878 + 2 ALA 3 ALA 5 -1.41643 + 3 ALA 3 ALA 6 -0.53853 + 4 ALA 4 ALA 6 -1.04377 + 5 ALA 4 ALA 7 -0.80645 + 6 ALA 5 ALA 7 -1.77103 + 7 ALA 5 ALA 8 -0.67224 + 8 ALA 6 ALA 8 -1.05875 + 9 ALA 6 ALA 9 -0.47375 + 10 ALA 7 ALA 9 -1.66456 + 11 ALA 17 ALA 19 -0.93009 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 21 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 9 ALA 13 + 21 ALA 10 D 12 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6895304698290 + VDW energy between peptide-group centers: -18.0835180690390 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.56064 + 2 ALA 3 ALA 5 -1.18686 + 3 ALA 3 ALA 6 -0.76309 + 4 ALA 4 ALA 6 -1.46121 + 5 ALA 4 ALA 7 -0.68010 + 6 ALA 5 ALA 7 -1.18744 + 7 ALA 5 ALA 8 -0.58883 + 8 ALA 6 ALA 8 -1.40919 + 9 ALA 6 ALA 9 -0.55178 + 10 ALA 7 ALA 9 -1.16257 + 11 ALA 17 ALA 19 -0.64711 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.56064 + 2 ALA 3 ALA 5 -1.18686 + 3 ALA 3 ALA 6 -0.76309 + 4 ALA 4 ALA 6 -1.46121 + 5 ALA 4 ALA 7 -0.68010 + 6 ALA 5 ALA 7 -1.18744 + 7 ALA 5 ALA 8 -0.58883 + 8 ALA 6 ALA 8 -1.40919 + 9 ALA 6 ALA 9 -0.55178 + 10 ALA 7 ALA 9 -1.16257 + 11 ALA 17 ALA 19 -0.64711 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 21 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 9 ALA 13 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1789093419804 + VDW energy between peptide-group centers: -18.8181349414440 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.22675 + 2 ALA 3 ALA 6 -0.66821 + 3 ALA 4 ALA 6 -1.35524 + 4 ALA 4 ALA 7 -0.51952 + 5 ALA 5 ALA 7 -1.13978 + 6 ALA 5 ALA 8 -0.61482 + 7 ALA 6 ALA 8 -1.25921 + 8 ALA 6 ALA 9 -0.57149 + 9 ALA 7 ALA 9 -1.07246 + 10 ALA 8 ALA 10 -0.65513 + 11 ALA 18 ALA 20 -0.57685 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.22675 + 2 ALA 3 ALA 6 -0.66821 + 3 ALA 4 ALA 6 -1.35524 + 4 ALA 4 ALA 7 -0.51952 + 5 ALA 5 ALA 7 -1.13978 + 6 ALA 5 ALA 8 -0.61482 + 7 ALA 6 ALA 8 -1.25921 + 8 ALA 6 ALA 9 -0.57149 + 9 ALA 7 ALA 9 -1.07246 + 10 ALA 8 ALA 10 -0.65513 + 11 ALA 18 ALA 20 -0.57685 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 17 ALA 19 + 19 ALA 17 ALA 20 + 20 ALA 17 ALA 21 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3501635678406 + VDW energy between peptide-group centers: -14.7131578519866 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.33679 + 2 ALA 3 ALA 6 -0.49100 + 3 ALA 4 ALA 6 -1.23949 + 4 ALA 4 ALA 7 -0.48320 + 5 ALA 5 ALA 7 -1.43388 + 6 ALA 5 ALA 8 -0.70008 + 7 ALA 6 ALA 8 -1.23920 + 8 ALA 6 ALA 9 -0.82009 + 9 ALA 7 ALA 9 -1.81229 + 10 ALA 7 ALA 10 -0.31327 + 11 ALA 8 ALA 10 -0.76448 + 12 ALA 18 ALA 20 -0.68723 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.33679 + 2 ALA 3 ALA 6 -0.49100 + 3 ALA 4 ALA 6 -1.23949 + 4 ALA 4 ALA 7 -0.48320 + 5 ALA 5 ALA 7 -1.43388 + 6 ALA 5 ALA 8 -0.70008 + 7 ALA 6 ALA 8 -1.23920 + 8 ALA 6 ALA 9 -0.82009 + 9 ALA 7 ALA 9 -1.81229 + 10 ALA 7 ALA 10 -0.31327 + 11 ALA 8 ALA 10 -0.76448 + 12 ALA 18 ALA 20 -0.68723 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 17 ALA 19 + 17 ALA 18 ALA 20 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4553974592976 + VDW energy between peptide-group centers: -14.8782543971172 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69716 + 2 ALA 3 ALA 5 -1.14362 + 3 ALA 3 ALA 6 -0.52974 + 4 ALA 4 ALA 6 -1.59072 + 5 ALA 4 ALA 7 -0.49057 + 6 ALA 5 ALA 7 -1.05489 + 7 ALA 5 ALA 8 -0.33052 + 8 ALA 6 ALA 8 -1.32487 + 9 ALA 6 ALA 9 -0.51933 + 10 ALA 7 ALA 9 -1.19953 + 11 ALA 8 ALA 10 -0.55863 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69716 + 2 ALA 3 ALA 5 -1.14362 + 3 ALA 3 ALA 6 -0.52974 + 4 ALA 4 ALA 6 -1.59072 + 5 ALA 4 ALA 7 -0.49057 + 6 ALA 5 ALA 7 -1.05489 + 7 ALA 5 ALA 8 -0.33052 + 8 ALA 6 ALA 8 -1.32487 + 9 ALA 6 ALA 9 -0.51933 + 10 ALA 7 ALA 9 -1.19953 + 11 ALA 8 ALA 10 -0.55863 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4876484358463 + VDW energy between peptide-group centers: -14.8734178595999 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60113 + 2 ALA 3 ALA 5 -1.54465 + 3 ALA 3 ALA 6 -0.68666 + 4 ALA 4 ALA 6 -1.35786 + 5 ALA 4 ALA 7 -0.75449 + 6 ALA 5 ALA 7 -1.38970 + 7 ALA 5 ALA 8 -0.45561 + 8 ALA 6 ALA 8 -0.86816 + 9 ALA 6 ALA 9 -0.31782 + 10 ALA 7 ALA 9 -1.12627 + 11 ALA 8 ALA 10 -0.65154 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60113 + 2 ALA 3 ALA 5 -1.54465 + 3 ALA 3 ALA 6 -0.68666 + 4 ALA 4 ALA 6 -1.35786 + 5 ALA 4 ALA 7 -0.75449 + 6 ALA 5 ALA 7 -1.38970 + 7 ALA 5 ALA 8 -0.45561 + 8 ALA 6 ALA 8 -0.86816 + 9 ALA 6 ALA 9 -0.31782 + 10 ALA 7 ALA 9 -1.12627 + 11 ALA 8 ALA 10 -0.65154 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 3933.35 +Momenta zeroed out, time 3933.35 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8036300714127 + VDW energy between peptide-group centers: -14.0904516612109 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.85941 + 2 ALA 3 ALA 5 -1.11168 + 3 ALA 3 ALA 6 -0.63130 + 4 ALA 4 ALA 6 -1.47463 + 5 ALA 4 ALA 7 -0.90795 + 6 ALA 5 ALA 7 -1.55513 + 7 ALA 5 ALA 8 -0.95740 + 8 ALA 6 ALA 8 -1.45731 + 9 ALA 6 ALA 9 -0.38376 + 10 ALA 7 ALA 9 -0.75055 + 11 ALA 8 ALA 10 -0.97027 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.85941 + 2 ALA 3 ALA 5 -1.11168 + 3 ALA 3 ALA 6 -0.63130 + 4 ALA 4 ALA 6 -1.47463 + 5 ALA 4 ALA 7 -0.90795 + 6 ALA 5 ALA 7 -1.55513 + 7 ALA 5 ALA 8 -0.95740 + 8 ALA 6 ALA 8 -1.45731 + 9 ALA 6 ALA 9 -0.38376 + 10 ALA 7 ALA 9 -0.75055 + 11 ALA 8 ALA 10 -0.97027 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9976233176544 + VDW energy between peptide-group centers: -16.1759867254648 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71103 + 2 ALA 3 ALA 5 -1.24480 + 3 ALA 3 ALA 6 -0.57730 + 4 ALA 4 ALA 6 -1.31937 + 5 ALA 4 ALA 7 -0.83759 + 6 ALA 5 ALA 7 -1.33457 + 7 ALA 5 ALA 8 -0.71181 + 8 ALA 6 ALA 8 -1.07577 + 9 ALA 6 ALA 9 -0.42345 + 10 ALA 7 ALA 9 -1.04360 + 11 ALA 8 ALA 10 -0.87113 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71103 + 2 ALA 3 ALA 5 -1.24480 + 3 ALA 3 ALA 6 -0.57730 + 4 ALA 4 ALA 6 -1.31937 + 5 ALA 4 ALA 7 -0.83759 + 6 ALA 5 ALA 7 -1.33457 + 7 ALA 5 ALA 8 -0.71181 + 8 ALA 6 ALA 8 -1.07577 + 9 ALA 6 ALA 9 -0.42345 + 10 ALA 7 ALA 9 -1.04360 + 11 ALA 8 ALA 10 -0.87113 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8885871983683 + VDW energy between peptide-group centers: -14.7162571287864 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54400 + 2 ALA 3 ALA 5 -1.06958 + 3 ALA 3 ALA 6 -0.49240 + 4 ALA 4 ALA 6 -1.53587 + 5 ALA 4 ALA 7 -0.68094 + 6 ALA 5 ALA 7 -1.39199 + 7 ALA 5 ALA 8 -0.59089 + 8 ALA 6 ALA 8 -1.33886 + 9 ALA 6 ALA 9 -0.55459 + 10 ALA 7 ALA 9 -1.17908 + 11 ALA 8 ALA 10 -0.65776 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54400 + 2 ALA 3 ALA 5 -1.06958 + 3 ALA 3 ALA 6 -0.49240 + 4 ALA 4 ALA 6 -1.53587 + 5 ALA 4 ALA 7 -0.68094 + 6 ALA 5 ALA 7 -1.39199 + 7 ALA 5 ALA 8 -0.59089 + 8 ALA 6 ALA 8 -1.33886 + 9 ALA 6 ALA 9 -0.55459 + 10 ALA 7 ALA 9 -1.17908 + 11 ALA 8 ALA 10 -0.65776 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 ALA 13 + 16 ALA 11 ALA 13 + 17 ALA 17 ALA 19 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0880000902343 + VDW energy between peptide-group centers: -17.0397469873841 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.87912 + 2 ALA 2 ALA 5 -0.31973 + 3 ALA 3 ALA 5 -1.41474 + 4 ALA 3 ALA 6 -0.75732 + 5 ALA 4 ALA 6 -1.56085 + 6 ALA 4 ALA 7 -0.44707 + 7 ALA 5 ALA 7 -1.03485 + 8 ALA 5 ALA 8 -0.38329 + 9 ALA 6 ALA 8 -1.00186 + 10 ALA 6 ALA 9 -0.45844 + 11 ALA 7 ALA 9 -1.12012 + 12 ALA 8 ALA 10 -0.56319 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.87912 + 2 ALA 2 ALA 5 -0.31973 + 3 ALA 3 ALA 5 -1.41474 + 4 ALA 3 ALA 6 -0.75732 + 5 ALA 4 ALA 6 -1.56085 + 6 ALA 4 ALA 7 -0.44707 + 7 ALA 5 ALA 7 -1.03485 + 8 ALA 5 ALA 8 -0.38329 + 9 ALA 6 ALA 8 -1.00186 + 10 ALA 6 ALA 9 -0.45844 + 11 ALA 7 ALA 9 -1.12012 + 12 ALA 8 ALA 10 -0.56319 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3356388348989 + VDW energy between peptide-group centers: -17.0500563697505 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.70588 + 2 ALA 3 ALA 6 -0.96334 + 3 ALA 4 ALA 6 -1.32495 + 4 ALA 4 ALA 7 -0.52945 + 5 ALA 5 ALA 7 -1.01936 + 6 ALA 5 ALA 8 -0.61077 + 7 ALA 6 ALA 8 -1.16907 + 8 ALA 6 ALA 9 -0.49755 + 9 ALA 7 ALA 9 -0.96883 + 10 ALA 17 ALA 19 -1.02028 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.70588 + 2 ALA 3 ALA 6 -0.96334 + 3 ALA 4 ALA 6 -1.32495 + 4 ALA 4 ALA 7 -0.52945 + 5 ALA 5 ALA 7 -1.01936 + 6 ALA 5 ALA 8 -0.61077 + 7 ALA 6 ALA 8 -1.16907 + 8 ALA 6 ALA 9 -0.49755 + 9 ALA 7 ALA 9 -0.96883 + 10 ALA 17 ALA 19 -1.02028 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8030613584045 + VDW energy between peptide-group centers: -11.6580849526264 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50890 + 2 ALA 3 ALA 5 -1.64934 + 3 ALA 3 ALA 6 -0.93857 + 4 ALA 4 ALA 6 -1.73702 + 5 ALA 4 ALA 7 -1.06150 + 6 ALA 5 ALA 7 -1.76752 + 7 ALA 5 ALA 8 -0.88300 + 8 ALA 6 ALA 8 -1.40278 + 9 ALA 6 ALA 9 -0.62486 + 10 ALA 7 ALA 9 -1.35040 + 11 ALA 17 ALA 19 -0.83603 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50890 + 2 ALA 3 ALA 5 -1.64934 + 3 ALA 3 ALA 6 -0.93857 + 4 ALA 4 ALA 6 -1.73702 + 5 ALA 4 ALA 7 -1.06150 + 6 ALA 5 ALA 7 -1.76752 + 7 ALA 5 ALA 8 -0.88300 + 8 ALA 6 ALA 8 -1.40278 + 9 ALA 6 ALA 9 -0.62486 + 10 ALA 7 ALA 9 -1.35040 + 11 ALA 17 ALA 19 -0.83603 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.72967146631082 + VDW energy between peptide-group centers: -16.7192957298752 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61116 + 2 ALA 3 ALA 5 -0.87094 + 3 ALA 4 ALA 6 -1.08537 + 4 ALA 4 ALA 7 -0.30501 + 5 ALA 5 ALA 7 -0.95477 + 6 ALA 5 ALA 8 -0.31045 + 7 ALA 6 ALA 8 -1.08268 + 8 ALA 6 ALA 9 -0.30993 + 9 ALA 7 ALA 9 -0.85953 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61116 + 2 ALA 3 ALA 5 -0.87094 + 3 ALA 4 ALA 6 -1.08537 + 4 ALA 4 ALA 7 -0.30501 + 5 ALA 5 ALA 7 -0.95477 + 6 ALA 5 ALA 8 -0.31045 + 7 ALA 6 ALA 8 -1.08268 + 8 ALA 6 ALA 9 -0.30993 + 9 ALA 7 ALA 9 -0.85953 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 ALA 13 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.4915035710356 + VDW energy between peptide-group centers: -16.6194251108514 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68002 + 2 ALA 3 ALA 5 -1.29774 + 3 ALA 3 ALA 6 -0.39941 + 4 ALA 4 ALA 6 -1.13123 + 5 ALA 5 ALA 7 -1.19273 + 6 ALA 5 ALA 8 -0.37830 + 7 ALA 6 ALA 8 -1.28642 + 8 ALA 7 ALA 9 -0.79499 + 9 ALA 8 ALA 10 -0.51088 + 10 ALA 18 ALA 20 -0.50544 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68002 + 2 ALA 3 ALA 5 -1.29774 + 3 ALA 3 ALA 6 -0.39941 + 4 ALA 4 ALA 6 -1.13123 + 5 ALA 5 ALA 7 -1.19273 + 6 ALA 5 ALA 8 -0.37830 + 7 ALA 6 ALA 8 -1.28642 + 8 ALA 7 ALA 9 -0.79499 + 9 ALA 8 ALA 10 -0.51088 + 10 ALA 18 ALA 20 -0.50544 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 5 ALA 16 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 9 ALA 15 + 21 ALA 10 D 12 + 22 ALA 10 ALA 13 + 23 ALA 11 ALA 13 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8348236155059 + VDW energy between peptide-group centers: -21.2288587129180 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54420 + 2 ALA 3 ALA 5 -1.39549 + 3 ALA 3 ALA 6 -0.37876 + 4 ALA 4 ALA 6 -0.77431 + 5 ALA 4 ALA 7 -0.35646 + 6 ALA 5 ALA 7 -1.22418 + 7 ALA 5 ALA 8 -0.66842 + 8 ALA 6 ALA 8 -1.25079 + 9 ALA 6 ALA 9 -0.40044 + 10 ALA 7 ALA 9 -1.06428 + 11 ALA 8 ALA 10 -0.63372 + 12 ALA 9 ALA 14 -0.57014 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54420 + 2 ALA 3 ALA 5 -1.39549 + 3 ALA 3 ALA 6 -0.37876 + 4 ALA 4 ALA 6 -0.77431 + 5 ALA 4 ALA 7 -0.35646 + 6 ALA 5 ALA 7 -1.22418 + 7 ALA 5 ALA 8 -0.66842 + 8 ALA 6 ALA 8 -1.25079 + 9 ALA 6 ALA 9 -0.40044 + 10 ALA 7 ALA 9 -1.06428 + 11 ALA 8 ALA 10 -0.63372 + 12 ALA 9 ALA 14 -0.57014 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 ALA 14 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 15 ALA 17 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6194034334004 + VDW energy between peptide-group centers: -15.8561127630924 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54460 + 2 ALA 3 ALA 5 -1.31862 + 3 ALA 3 ALA 6 -0.43634 + 4 ALA 4 ALA 6 -1.25392 + 5 ALA 4 ALA 7 -0.69835 + 6 ALA 5 ALA 7 -1.61722 + 7 ALA 5 ALA 8 -0.68471 + 8 ALA 6 ALA 8 -1.10094 + 9 ALA 6 ALA 9 -0.57232 + 10 ALA 7 ALA 9 -1.62900 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54460 + 2 ALA 3 ALA 5 -1.31862 + 3 ALA 3 ALA 6 -0.43634 + 4 ALA 4 ALA 6 -1.25392 + 5 ALA 4 ALA 7 -0.69835 + 6 ALA 5 ALA 7 -1.61722 + 7 ALA 5 ALA 8 -0.68471 + 8 ALA 6 ALA 8 -1.10094 + 9 ALA 6 ALA 9 -0.57232 + 10 ALA 7 ALA 9 -1.62900 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 4025.16 +Momenta zeroed out, time 4025.16 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9215172179183 + VDW energy between peptide-group centers: -17.7597564539797 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20960 + 2 ALA 3 ALA 6 -0.43931 + 3 ALA 4 ALA 6 -1.03185 + 4 ALA 4 ALA 7 -0.33015 + 5 ALA 5 ALA 7 -0.95390 + 6 ALA 5 ALA 8 -0.45741 + 7 ALA 6 ALA 8 -1.31685 + 8 ALA 6 ALA 9 -0.64351 + 9 ALA 7 ALA 9 -1.23921 + 10 ALA 8 ALA 10 -0.50531 + 11 ALA 18 ALA 20 -0.62936 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20960 + 2 ALA 3 ALA 6 -0.43931 + 3 ALA 4 ALA 6 -1.03185 + 4 ALA 4 ALA 7 -0.33015 + 5 ALA 5 ALA 7 -0.95390 + 6 ALA 5 ALA 8 -0.45741 + 7 ALA 6 ALA 8 -1.31685 + 8 ALA 6 ALA 9 -0.64351 + 9 ALA 7 ALA 9 -1.23921 + 10 ALA 8 ALA 10 -0.50531 + 11 ALA 18 ALA 20 -0.62936 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7329872502491 + VDW energy between peptide-group centers: -14.8652349060661 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51772 + 2 ALA 3 ALA 5 -1.60679 + 3 ALA 3 ALA 6 -0.51934 + 4 ALA 4 ALA 6 -1.01593 + 5 ALA 4 ALA 7 -0.47815 + 6 ALA 5 ALA 7 -1.75212 + 7 ALA 5 ALA 8 -0.33964 + 8 ALA 6 ALA 8 -0.76199 + 9 ALA 6 ALA 9 -0.35857 + 10 ALA 7 ALA 9 -1.41067 + 11 ALA 18 ALA 20 -0.87248 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51772 + 2 ALA 3 ALA 5 -1.60679 + 3 ALA 3 ALA 6 -0.51934 + 4 ALA 4 ALA 6 -1.01593 + 5 ALA 4 ALA 7 -0.47815 + 6 ALA 5 ALA 7 -1.75212 + 7 ALA 5 ALA 8 -0.33964 + 8 ALA 6 ALA 8 -0.76199 + 9 ALA 6 ALA 9 -0.35857 + 10 ALA 7 ALA 9 -1.41067 + 11 ALA 18 ALA 20 -0.87248 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 14 + 19 ALA 10 D 12 + 20 D 12 ALA 14 + 21 ALA 15 ALA 17 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7611643035517 + VDW energy between peptide-group centers: -17.8848506109704 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.85343 + 2 ALA 3 ALA 5 -1.05698 + 3 ALA 3 ALA 6 -0.67266 + 4 ALA 4 ALA 6 -1.58778 + 5 ALA 4 ALA 7 -0.54945 + 6 ALA 5 ALA 7 -0.90865 + 7 ALA 6 ALA 8 -0.98473 + 8 ALA 7 ALA 9 -1.12113 + 9 ALA 8 ALA 10 -0.82352 + 10 ALA 18 ALA 20 -0.67282 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.85343 + 2 ALA 3 ALA 5 -1.05698 + 3 ALA 3 ALA 6 -0.67266 + 4 ALA 4 ALA 6 -1.58778 + 5 ALA 4 ALA 7 -0.54945 + 6 ALA 5 ALA 7 -0.90865 + 7 ALA 6 ALA 8 -0.98473 + 8 ALA 7 ALA 9 -1.12113 + 9 ALA 8 ALA 10 -0.82352 + 10 ALA 18 ALA 20 -0.67282 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 9 ALA 14 + 21 ALA 9 ALA 15 + 22 ALA 10 D 12 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4051256401396 + VDW energy between peptide-group centers: -16.0427043049509 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.77711 + 2 ALA 3 ALA 5 -1.36496 + 3 ALA 3 ALA 6 -0.55624 + 4 ALA 4 ALA 6 -1.46387 + 5 ALA 4 ALA 7 -0.96212 + 6 ALA 5 ALA 7 -1.87057 + 7 ALA 5 ALA 8 -0.67592 + 8 ALA 6 ALA 8 -0.97848 + 9 ALA 6 ALA 9 -0.43153 + 10 ALA 7 ALA 9 -1.28334 + 11 ALA 7 ALA 10 -0.55365 + 12 ALA 8 ALA 10 -1.06166 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.77711 + 2 ALA 3 ALA 5 -1.36496 + 3 ALA 3 ALA 6 -0.55624 + 4 ALA 4 ALA 6 -1.46387 + 5 ALA 4 ALA 7 -0.96212 + 6 ALA 5 ALA 7 -1.87057 + 7 ALA 5 ALA 8 -0.67592 + 8 ALA 6 ALA 8 -0.97848 + 9 ALA 6 ALA 9 -0.43153 + 10 ALA 7 ALA 9 -1.28334 + 11 ALA 7 ALA 10 -0.55365 + 12 ALA 8 ALA 10 -1.06166 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 ALA 14 + 20 ALA 9 ALA 15 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8066808521687 + VDW energy between peptide-group centers: -18.3507909895284 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20957 + 2 ALA 3 ALA 6 -0.49264 + 3 ALA 4 ALA 6 -1.21823 + 4 ALA 4 ALA 7 -0.58025 + 5 ALA 5 ALA 7 -1.48576 + 6 ALA 5 ALA 8 -0.76385 + 7 ALA 6 ALA 8 -1.28059 + 8 ALA 6 ALA 9 -0.65076 + 9 ALA 7 ALA 9 -1.20703 + 10 ALA 7 ALA 10 -0.37848 + 11 ALA 8 ALA 10 -0.79938 + 12 ALA 9 ALA 14 -0.46048 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20957 + 2 ALA 3 ALA 6 -0.49264 + 3 ALA 4 ALA 6 -1.21823 + 4 ALA 4 ALA 7 -0.58025 + 5 ALA 5 ALA 7 -1.48576 + 6 ALA 5 ALA 8 -0.76385 + 7 ALA 6 ALA 8 -1.28059 + 8 ALA 6 ALA 9 -0.65076 + 9 ALA 7 ALA 9 -1.20703 + 10 ALA 7 ALA 10 -0.37848 + 11 ALA 8 ALA 10 -0.79938 + 12 ALA 9 ALA 14 -0.46048 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 14 + 18 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9492088597707 + VDW energy between peptide-group centers: -14.9662568086120 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05546 + 2 ALA 3 ALA 6 -0.53436 + 3 ALA 4 ALA 6 -1.13058 + 4 ALA 4 ALA 7 -0.64466 + 5 ALA 5 ALA 7 -1.50228 + 6 ALA 5 ALA 8 -0.81840 + 7 ALA 6 ALA 8 -1.50294 + 8 ALA 6 ALA 9 -0.76208 + 9 ALA 7 ALA 9 -1.40449 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05546 + 2 ALA 3 ALA 6 -0.53436 + 3 ALA 4 ALA 6 -1.13058 + 4 ALA 4 ALA 7 -0.64466 + 5 ALA 5 ALA 7 -1.50228 + 6 ALA 5 ALA 8 -0.81840 + 7 ALA 6 ALA 8 -1.50294 + 8 ALA 6 ALA 9 -0.76208 + 9 ALA 7 ALA 9 -1.40449 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8611183379900 + VDW energy between peptide-group centers: -14.6932812038453 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60098 + 2 ALA 3 ALA 5 -1.23443 + 3 ALA 3 ALA 6 -0.60236 + 4 ALA 4 ALA 6 -1.27500 + 5 ALA 4 ALA 7 -0.59002 + 6 ALA 5 ALA 7 -1.27864 + 7 ALA 5 ALA 8 -0.73586 + 8 ALA 6 ALA 8 -1.44125 + 9 ALA 6 ALA 9 -0.39281 + 10 ALA 7 ALA 9 -0.80048 + 11 ALA 8 ALA 10 -0.50592 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60098 + 2 ALA 3 ALA 5 -1.23443 + 3 ALA 3 ALA 6 -0.60236 + 4 ALA 4 ALA 6 -1.27500 + 5 ALA 4 ALA 7 -0.59002 + 6 ALA 5 ALA 7 -1.27864 + 7 ALA 5 ALA 8 -0.73586 + 8 ALA 6 ALA 8 -1.44125 + 9 ALA 6 ALA 9 -0.39281 + 10 ALA 7 ALA 9 -0.80048 + 11 ALA 8 ALA 10 -0.50592 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0633609482654 + VDW energy between peptide-group centers: -13.7065550850687 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78855 + 2 ALA 3 ALA 5 -1.44689 + 3 ALA 3 ALA 6 -0.44604 + 4 ALA 4 ALA 6 -1.13353 + 5 ALA 4 ALA 7 -0.43407 + 6 ALA 5 ALA 7 -1.30351 + 7 ALA 5 ALA 8 -0.52909 + 8 ALA 6 ALA 8 -1.15472 + 9 ALA 6 ALA 9 -0.34853 + 10 ALA 7 ALA 9 -0.89733 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78855 + 2 ALA 3 ALA 5 -1.44689 + 3 ALA 3 ALA 6 -0.44604 + 4 ALA 4 ALA 6 -1.13353 + 5 ALA 4 ALA 7 -0.43407 + 6 ALA 5 ALA 7 -1.30351 + 7 ALA 5 ALA 8 -0.52909 + 8 ALA 6 ALA 8 -1.15472 + 9 ALA 6 ALA 9 -0.34853 + 10 ALA 7 ALA 9 -0.89733 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1811148601420 + VDW energy between peptide-group centers: -15.2534948643877 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86393 + 2 ALA 2 ALA 5 -0.36878 + 3 ALA 3 ALA 5 -1.25047 + 4 ALA 3 ALA 6 -0.48769 + 5 ALA 4 ALA 6 -1.10224 + 6 ALA 4 ALA 7 -0.38226 + 7 ALA 5 ALA 7 -1.13356 + 8 ALA 5 ALA 8 -0.49651 + 9 ALA 6 ALA 8 -1.14614 + 10 ALA 6 ALA 9 -0.43575 + 11 ALA 7 ALA 9 -1.11403 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86393 + 2 ALA 2 ALA 5 -0.36878 + 3 ALA 3 ALA 5 -1.25047 + 4 ALA 3 ALA 6 -0.48769 + 5 ALA 4 ALA 6 -1.10224 + 6 ALA 4 ALA 7 -0.38226 + 7 ALA 5 ALA 7 -1.13356 + 8 ALA 5 ALA 8 -0.49651 + 9 ALA 6 ALA 8 -1.14614 + 10 ALA 6 ALA 9 -0.43575 + 11 ALA 7 ALA 9 -1.11403 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5033030165803 + VDW energy between peptide-group centers: -15.0064111559872 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91246 + 2 ALA 2 ALA 5 -0.47611 + 3 ALA 3 ALA 5 -1.63518 + 4 ALA 3 ALA 6 -0.99480 + 5 ALA 4 ALA 6 -1.41943 + 6 ALA 4 ALA 7 -0.64981 + 7 ALA 5 ALA 7 -1.22460 + 8 ALA 5 ALA 8 -0.77245 + 9 ALA 6 ALA 8 -1.49704 + 10 ALA 6 ALA 9 -0.73550 + 11 ALA 7 ALA 9 -1.19952 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91246 + 2 ALA 2 ALA 5 -0.47611 + 3 ALA 3 ALA 5 -1.63518 + 4 ALA 3 ALA 6 -0.99480 + 5 ALA 4 ALA 6 -1.41943 + 6 ALA 4 ALA 7 -0.64981 + 7 ALA 5 ALA 7 -1.22460 + 8 ALA 5 ALA 8 -0.77245 + 9 ALA 6 ALA 8 -1.49704 + 10 ALA 6 ALA 9 -0.73550 + 11 ALA 7 ALA 9 -1.19952 +Helix 1 1 9 + UNRES seq: + helix 2 10 +Velocities reset to random values, time 4116.58 +Momenta zeroed out, time 4116.58 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1116726294487 + VDW energy between peptide-group centers: -18.1380486246502 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57108 + 2 ALA 3 ALA 5 -1.27636 + 3 ALA 3 ALA 6 -0.38693 + 4 ALA 4 ALA 6 -0.75955 + 5 ALA 4 ALA 7 -0.36751 + 6 ALA 5 ALA 7 -1.48639 + 7 ALA 5 ALA 8 -0.68052 + 8 ALA 6 ALA 8 -1.13858 + 9 ALA 6 ALA 9 -0.63619 + 10 ALA 7 ALA 9 -1.29010 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57108 + 2 ALA 3 ALA 5 -1.27636 + 3 ALA 3 ALA 6 -0.38693 + 4 ALA 4 ALA 6 -0.75955 + 5 ALA 4 ALA 7 -0.36751 + 6 ALA 5 ALA 7 -1.48639 + 7 ALA 5 ALA 8 -0.68052 + 8 ALA 6 ALA 8 -1.13858 + 9 ALA 6 ALA 9 -0.63619 + 10 ALA 7 ALA 9 -1.29010 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8135042296032 + VDW energy between peptide-group centers: -17.2092861192584 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.04328 + 2 ALA 2 ALA 5 -0.60358 + 3 ALA 3 ALA 5 -1.49795 + 4 ALA 3 ALA 6 -0.94461 + 5 ALA 4 ALA 6 -1.32448 + 6 ALA 4 ALA 7 -0.43508 + 7 ALA 5 ALA 7 -0.96477 + 8 ALA 5 ALA 8 -0.52835 + 9 ALA 6 ALA 8 -1.56205 + 10 ALA 6 ALA 9 -0.89310 + 11 ALA 7 ALA 9 -1.35663 + 12 ALA 9 ALA 14 -0.31723 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.04328 + 2 ALA 2 ALA 5 -0.60358 + 3 ALA 3 ALA 5 -1.49795 + 4 ALA 3 ALA 6 -0.94461 + 5 ALA 4 ALA 6 -1.32448 + 6 ALA 4 ALA 7 -0.43508 + 7 ALA 5 ALA 7 -0.96477 + 8 ALA 5 ALA 8 -0.52835 + 9 ALA 6 ALA 8 -1.56205 + 10 ALA 6 ALA 9 -0.89310 + 11 ALA 7 ALA 9 -1.35663 + 12 ALA 9 ALA 14 -0.31723 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2634782586781 + VDW energy between peptide-group centers: -17.2357600104328 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67573 + 2 ALA 2 ALA 5 -0.38235 + 3 ALA 3 ALA 5 -1.43065 + 4 ALA 3 ALA 6 -0.54258 + 5 ALA 4 ALA 6 -0.96282 + 6 ALA 4 ALA 7 -0.39693 + 7 ALA 5 ALA 7 -1.43678 + 8 ALA 5 ALA 8 -0.48842 + 9 ALA 6 ALA 8 -1.02910 + 10 ALA 6 ALA 9 -0.38354 + 11 ALA 7 ALA 9 -1.07328 + 12 ALA 9 ALA 13 -0.36187 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67573 + 2 ALA 2 ALA 5 -0.38235 + 3 ALA 3 ALA 5 -1.43065 + 4 ALA 3 ALA 6 -0.54258 + 5 ALA 4 ALA 6 -0.96282 + 6 ALA 4 ALA 7 -0.39693 + 7 ALA 5 ALA 7 -1.43678 + 8 ALA 5 ALA 8 -0.48842 + 9 ALA 6 ALA 8 -1.02910 + 10 ALA 6 ALA 9 -0.38354 + 11 ALA 7 ALA 9 -1.07328 + 12 ALA 9 ALA 13 -0.36187 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3974522530079 + VDW energy between peptide-group centers: -16.6119957912960 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.23662 + 2 ALA 2 ALA 5 -0.54723 + 3 ALA 3 ALA 5 -1.49970 + 4 ALA 3 ALA 6 -0.51442 + 5 ALA 4 ALA 6 -1.15058 + 6 ALA 4 ALA 7 -0.77626 + 7 ALA 5 ALA 7 -1.61420 + 8 ALA 5 ALA 8 -0.82099 + 9 ALA 6 ALA 8 -1.03820 + 10 ALA 6 ALA 9 -0.41590 + 11 ALA 7 ALA 9 -1.09709 + 12 ALA 9 ALA 13 -0.34113 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.23662 + 2 ALA 2 ALA 5 -0.54723 + 3 ALA 3 ALA 5 -1.49970 + 4 ALA 3 ALA 6 -0.51442 + 5 ALA 4 ALA 6 -1.15058 + 6 ALA 4 ALA 7 -0.77626 + 7 ALA 5 ALA 7 -1.61420 + 8 ALA 5 ALA 8 -0.82099 + 9 ALA 6 ALA 8 -1.03820 + 10 ALA 6 ALA 9 -0.41590 + 11 ALA 7 ALA 9 -1.09709 + 12 ALA 9 ALA 13 -0.34113 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4919311701768 + VDW energy between peptide-group centers: -15.8896235329978 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.37416 + 2 ALA 3 ALA 5 -0.70935 + 3 ALA 3 ALA 6 -0.35238 + 4 ALA 4 ALA 6 -1.68747 + 5 ALA 4 ALA 7 -0.67613 + 6 ALA 5 ALA 7 -1.17222 + 7 ALA 5 ALA 8 -0.58010 + 8 ALA 6 ALA 8 -1.38635 + 9 ALA 6 ALA 9 -0.45995 + 10 ALA 7 ALA 9 -0.96766 + 11 ALA 8 ALA 10 -0.55052 + 12 ALA 19 ALA 21 -0.77717 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.37416 + 2 ALA 3 ALA 5 -0.70935 + 3 ALA 3 ALA 6 -0.35238 + 4 ALA 4 ALA 6 -1.68747 + 5 ALA 4 ALA 7 -0.67613 + 6 ALA 5 ALA 7 -1.17222 + 7 ALA 5 ALA 8 -0.58010 + 8 ALA 6 ALA 8 -1.38635 + 9 ALA 6 ALA 9 -0.45995 + 10 ALA 7 ALA 9 -0.96766 + 11 ALA 8 ALA 10 -0.55052 + 12 ALA 19 ALA 21 -0.77717 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 17 ALA 19 + 16 ALA 18 ALA 20 + 17 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7633278497305 + VDW energy between peptide-group centers: -15.0975027925980 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58958 + 2 ALA 3 ALA 5 -1.26865 + 3 ALA 3 ALA 6 -0.41570 + 4 ALA 4 ALA 6 -0.97020 + 5 ALA 4 ALA 7 -0.53198 + 6 ALA 5 ALA 7 -1.63857 + 7 ALA 5 ALA 8 -0.44592 + 8 ALA 6 ALA 8 -0.90020 + 9 ALA 6 ALA 9 -0.45653 + 10 ALA 7 ALA 9 -1.62274 + 11 ALA 18 ALA 20 -0.78112 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58958 + 2 ALA 3 ALA 5 -1.26865 + 3 ALA 3 ALA 6 -0.41570 + 4 ALA 4 ALA 6 -0.97020 + 5 ALA 4 ALA 7 -0.53198 + 6 ALA 5 ALA 7 -1.63857 + 7 ALA 5 ALA 8 -0.44592 + 8 ALA 6 ALA 8 -0.90020 + 9 ALA 6 ALA 9 -0.45653 + 10 ALA 7 ALA 9 -1.62274 + 11 ALA 18 ALA 20 -0.78112 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3213903435722 + VDW energy between peptide-group centers: -14.0025680563369 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.42244 + 2 ALA 3 ALA 6 -0.79142 + 3 ALA 4 ALA 6 -1.31492 + 4 ALA 4 ALA 7 -0.48809 + 5 ALA 5 ALA 7 -1.14546 + 6 ALA 5 ALA 8 -0.67119 + 7 ALA 6 ALA 8 -1.65002 + 8 ALA 6 ALA 9 -0.76485 + 9 ALA 7 ALA 9 -1.16334 + 10 ALA 8 ALA 10 -0.78849 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.42244 + 2 ALA 3 ALA 6 -0.79142 + 3 ALA 4 ALA 6 -1.31492 + 4 ALA 4 ALA 7 -0.48809 + 5 ALA 5 ALA 7 -1.14546 + 6 ALA 5 ALA 8 -0.67119 + 7 ALA 6 ALA 8 -1.65002 + 8 ALA 6 ALA 9 -0.76485 + 9 ALA 7 ALA 9 -1.16334 + 10 ALA 8 ALA 10 -0.78849 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9787243578120 + VDW energy between peptide-group centers: -14.3649061050874 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20515 + 2 ALA 3 ALA 6 -0.49609 + 3 ALA 4 ALA 6 -1.21807 + 4 ALA 4 ALA 7 -0.52978 + 5 ALA 5 ALA 7 -1.12025 + 6 ALA 5 ALA 8 -0.56978 + 7 ALA 6 ALA 8 -1.21132 + 8 ALA 6 ALA 9 -0.83152 + 9 ALA 7 ALA 9 -1.48892 + 10 ALA 8 ALA 10 -0.57755 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20515 + 2 ALA 3 ALA 6 -0.49609 + 3 ALA 4 ALA 6 -1.21807 + 4 ALA 4 ALA 7 -0.52978 + 5 ALA 5 ALA 7 -1.12025 + 6 ALA 5 ALA 8 -0.56978 + 7 ALA 6 ALA 8 -1.21132 + 8 ALA 6 ALA 9 -0.83152 + 9 ALA 7 ALA 9 -1.48892 + 10 ALA 8 ALA 10 -0.57755 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8329734416985 + VDW energy between peptide-group centers: -14.1116841592298 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99122 + 2 ALA 3 ALA 6 -0.45059 + 3 ALA 4 ALA 6 -1.44361 + 4 ALA 4 ALA 7 -0.56969 + 5 ALA 5 ALA 7 -1.00247 + 6 ALA 5 ALA 8 -0.40481 + 7 ALA 6 ALA 8 -1.19482 + 8 ALA 6 ALA 9 -0.72101 + 9 ALA 7 ALA 9 -1.57381 + 10 ALA 8 ALA 10 -0.69126 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99122 + 2 ALA 3 ALA 6 -0.45059 + 3 ALA 4 ALA 6 -1.44361 + 4 ALA 4 ALA 7 -0.56969 + 5 ALA 5 ALA 7 -1.00247 + 6 ALA 5 ALA 8 -0.40481 + 7 ALA 6 ALA 8 -1.19482 + 8 ALA 6 ALA 9 -0.72101 + 9 ALA 7 ALA 9 -1.57381 + 10 ALA 8 ALA 10 -0.69126 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.4379389044057 + VDW energy between peptide-group centers: -13.7486115332383 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54011 + 2 ALA 3 ALA 5 -0.97316 + 3 ALA 3 ALA 6 -0.59286 + 4 ALA 4 ALA 6 -1.61164 + 5 ALA 4 ALA 7 -0.61116 + 6 ALA 5 ALA 7 -1.16547 + 7 ALA 5 ALA 8 -0.37217 + 8 ALA 6 ALA 8 -1.32309 + 9 ALA 6 ALA 9 -0.33649 + 10 ALA 7 ALA 9 -0.95796 + 11 ALA 8 ALA 10 -0.70442 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54011 + 2 ALA 3 ALA 5 -0.97316 + 3 ALA 3 ALA 6 -0.59286 + 4 ALA 4 ALA 6 -1.61164 + 5 ALA 4 ALA 7 -0.61116 + 6 ALA 5 ALA 7 -1.16547 + 7 ALA 5 ALA 8 -0.37217 + 8 ALA 6 ALA 8 -1.32309 + 9 ALA 6 ALA 9 -0.33649 + 10 ALA 7 ALA 9 -0.95796 + 11 ALA 8 ALA 10 -0.70442 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 4206.78 +Momenta zeroed out, time 4206.78 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0659112159542 + VDW energy between peptide-group centers: -12.6737816454071 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.56429 + 2 ALA 3 ALA 6 -0.53500 + 3 ALA 4 ALA 6 -1.07751 + 4 ALA 4 ALA 7 -0.56913 + 5 ALA 5 ALA 7 -1.55196 + 6 ALA 5 ALA 8 -0.44000 + 7 ALA 6 ALA 8 -0.85726 + 8 ALA 7 ALA 9 -1.16140 + 9 ALA 8 ALA 10 -0.59832 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.56429 + 2 ALA 3 ALA 6 -0.53500 + 3 ALA 4 ALA 6 -1.07751 + 4 ALA 4 ALA 7 -0.56913 + 5 ALA 5 ALA 7 -1.55196 + 6 ALA 5 ALA 8 -0.44000 + 7 ALA 6 ALA 8 -0.85726 + 8 ALA 7 ALA 9 -1.16140 + 9 ALA 8 ALA 10 -0.59832 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8716389319710 + VDW energy between peptide-group centers: -13.8294994805051 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50650 + 2 ALA 3 ALA 5 -1.00493 + 3 ALA 3 ALA 6 -0.62290 + 4 ALA 4 ALA 6 -1.64299 + 5 ALA 4 ALA 7 -1.00080 + 6 ALA 5 ALA 7 -1.37696 + 7 ALA 5 ALA 8 -0.71691 + 8 ALA 6 ALA 8 -1.51133 + 9 ALA 6 ALA 9 -0.42964 + 10 ALA 7 ALA 9 -0.94221 + 11 ALA 8 ALA 10 -0.58312 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50650 + 2 ALA 3 ALA 5 -1.00493 + 3 ALA 3 ALA 6 -0.62290 + 4 ALA 4 ALA 6 -1.64299 + 5 ALA 4 ALA 7 -1.00080 + 6 ALA 5 ALA 7 -1.37696 + 7 ALA 5 ALA 8 -0.71691 + 8 ALA 6 ALA 8 -1.51133 + 9 ALA 6 ALA 9 -0.42964 + 10 ALA 7 ALA 9 -0.94221 + 11 ALA 8 ALA 10 -0.58312 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 9 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5347726222139 + VDW energy between peptide-group centers: -16.5449511162904 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.98436 + 2 ALA 3 ALA 6 -0.40071 + 3 ALA 4 ALA 6 -1.15725 + 4 ALA 4 ALA 7 -0.64130 + 5 ALA 5 ALA 7 -1.15796 + 6 ALA 5 ALA 8 -0.73563 + 7 ALA 6 ALA 8 -1.30215 + 8 ALA 6 ALA 9 -0.85348 + 9 ALA 7 ALA 9 -1.40704 + 10 ALA 8 ALA 10 -0.71563 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.98436 + 2 ALA 3 ALA 6 -0.40071 + 3 ALA 4 ALA 6 -1.15725 + 4 ALA 4 ALA 7 -0.64130 + 5 ALA 5 ALA 7 -1.15796 + 6 ALA 5 ALA 8 -0.73563 + 7 ALA 6 ALA 8 -1.30215 + 8 ALA 6 ALA 9 -0.85348 + 9 ALA 7 ALA 9 -1.40704 + 10 ALA 8 ALA 10 -0.71563 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8959845523530 + VDW energy between peptide-group centers: -14.5457750953941 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26142 + 2 ALA 3 ALA 6 -0.54862 + 3 ALA 4 ALA 6 -1.22344 + 4 ALA 4 ALA 7 -0.63508 + 5 ALA 5 ALA 7 -1.45032 + 6 ALA 5 ALA 8 -0.63998 + 7 ALA 6 ALA 8 -1.14944 + 8 ALA 6 ALA 9 -0.56585 + 9 ALA 7 ALA 9 -1.30912 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26142 + 2 ALA 3 ALA 6 -0.54862 + 3 ALA 4 ALA 6 -1.22344 + 4 ALA 4 ALA 7 -0.63508 + 5 ALA 5 ALA 7 -1.45032 + 6 ALA 5 ALA 8 -0.63998 + 7 ALA 6 ALA 8 -1.14944 + 8 ALA 6 ALA 9 -0.56585 + 9 ALA 7 ALA 9 -1.30912 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.75094015163729 + VDW energy between peptide-group centers: -15.5300507482668 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.38795 + 2 ALA 3 ALA 6 -0.77120 + 3 ALA 4 ALA 6 -1.16436 + 4 ALA 4 ALA 7 -0.43032 + 5 ALA 5 ALA 7 -0.94485 + 6 ALA 6 ALA 8 -1.05010 + 7 ALA 6 ALA 9 -0.31348 + 8 ALA 7 ALA 9 -1.11120 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.38795 + 2 ALA 3 ALA 6 -0.77120 + 3 ALA 4 ALA 6 -1.16436 + 4 ALA 4 ALA 7 -0.43032 + 5 ALA 5 ALA 7 -0.94485 + 6 ALA 6 ALA 8 -1.05010 + 7 ALA 6 ALA 9 -0.31348 + 8 ALA 7 ALA 9 -1.11120 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 ALA 13 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2346397780880 + VDW energy between peptide-group centers: -14.3717898701497 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80190 + 2 ALA 3 ALA 5 -1.10265 + 3 ALA 3 ALA 6 -0.32979 + 4 ALA 4 ALA 6 -0.93905 + 5 ALA 4 ALA 7 -0.31962 + 6 ALA 5 ALA 7 -1.13867 + 7 ALA 5 ALA 8 -0.37345 + 8 ALA 6 ALA 8 -1.29908 + 9 ALA 6 ALA 9 -0.55210 + 10 ALA 7 ALA 9 -1.41533 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80190 + 2 ALA 3 ALA 5 -1.10265 + 3 ALA 3 ALA 6 -0.32979 + 4 ALA 4 ALA 6 -0.93905 + 5 ALA 4 ALA 7 -0.31962 + 6 ALA 5 ALA 7 -1.13867 + 7 ALA 5 ALA 8 -0.37345 + 8 ALA 6 ALA 8 -1.29908 + 9 ALA 6 ALA 9 -0.55210 + 10 ALA 7 ALA 9 -1.41533 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 10 ALA 14 + 21 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.7541957467249 + VDW energy between peptide-group centers: -15.6562202371724 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72766 + 2 ALA 3 ALA 5 -1.31299 + 3 ALA 4 ALA 6 -0.66747 + 4 ALA 4 ALA 7 -0.32639 + 5 ALA 5 ALA 7 -1.59984 + 6 ALA 5 ALA 8 -0.91171 + 7 ALA 6 ALA 8 -1.38231 + 8 ALA 6 ALA 9 -0.73221 + 9 ALA 7 ALA 9 -1.46635 + 10 ALA 8 ALA 10 -0.58659 + 11 ALA 9 ALA 14 -0.50168 + 12 ALA 10 ALA 13 -0.60897 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72766 + 2 ALA 3 ALA 5 -1.31299 + 3 ALA 4 ALA 6 -0.66747 + 4 ALA 4 ALA 7 -0.32639 + 5 ALA 5 ALA 7 -1.59984 + 6 ALA 5 ALA 8 -0.91171 + 7 ALA 6 ALA 8 -1.38231 + 8 ALA 6 ALA 9 -0.73221 + 9 ALA 7 ALA 9 -1.46635 + 10 ALA 8 ALA 10 -0.58659 + 11 ALA 9 ALA 14 -0.50168 + 12 ALA 10 ALA 13 -0.60897 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 ALA 13 + 18 ALA 9 ALA 14 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3068773374857 + VDW energy between peptide-group centers: -16.5552849411861 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.22783 + 2 ALA 2 ALA 5 -0.51634 + 3 ALA 3 ALA 5 -1.20199 + 4 ALA 3 ALA 6 -0.49222 + 5 ALA 4 ALA 6 -1.11937 + 6 ALA 4 ALA 7 -0.52985 + 7 ALA 5 ALA 7 -1.43594 + 8 ALA 5 ALA 8 -0.71910 + 9 ALA 6 ALA 8 -1.31460 + 10 ALA 6 ALA 9 -0.32291 + 11 ALA 7 ALA 9 -0.78639 + 12 ALA 8 ALA 10 -0.67267 + 13 ALA 10 ALA 13 -0.39689 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.22783 + 2 ALA 2 ALA 5 -0.51634 + 3 ALA 3 ALA 5 -1.20199 + 4 ALA 3 ALA 6 -0.49222 + 5 ALA 4 ALA 6 -1.11937 + 6 ALA 4 ALA 7 -0.52985 + 7 ALA 5 ALA 7 -1.43594 + 8 ALA 5 ALA 8 -0.71910 + 9 ALA 6 ALA 8 -1.31460 + 10 ALA 6 ALA 9 -0.32291 + 11 ALA 7 ALA 9 -0.78639 + 12 ALA 8 ALA 10 -0.67267 + 13 ALA 10 ALA 13 -0.39689 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5169825851630 + VDW energy between peptide-group centers: -15.4616561994809 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.93108 + 2 ALA 2 ALA 5 -0.39821 + 3 ALA 3 ALA 5 -1.20310 + 4 ALA 3 ALA 6 -0.72640 + 5 ALA 4 ALA 6 -1.55170 + 6 ALA 4 ALA 7 -0.83061 + 7 ALA 5 ALA 7 -1.35179 + 8 ALA 5 ALA 8 -0.38775 + 9 ALA 6 ALA 8 -0.92808 + 10 ALA 7 ALA 9 -0.86711 + 11 ALA 8 ALA 10 -0.65750 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.93108 + 2 ALA 2 ALA 5 -0.39821 + 3 ALA 3 ALA 5 -1.20310 + 4 ALA 3 ALA 6 -0.72640 + 5 ALA 4 ALA 6 -1.55170 + 6 ALA 4 ALA 7 -0.83061 + 7 ALA 5 ALA 7 -1.35179 + 8 ALA 5 ALA 8 -0.38775 + 9 ALA 6 ALA 8 -0.92808 + 10 ALA 7 ALA 9 -0.86711 + 11 ALA 8 ALA 10 -0.65750 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.0687677729535 + VDW energy between peptide-group centers: -15.9681152775135 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72706 + 2 ALA 3 ALA 5 -1.24221 + 3 ALA 3 ALA 6 -0.46808 + 4 ALA 4 ALA 6 -1.16466 + 5 ALA 4 ALA 7 -0.63941 + 6 ALA 5 ALA 7 -1.46497 + 7 ALA 5 ALA 8 -0.35860 + 8 ALA 6 ALA 8 -0.76399 + 9 ALA 6 ALA 9 -0.33697 + 10 ALA 7 ALA 9 -1.37874 + 11 ALA 8 ALA 10 -0.65844 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72706 + 2 ALA 3 ALA 5 -1.24221 + 3 ALA 3 ALA 6 -0.46808 + 4 ALA 4 ALA 6 -1.16466 + 5 ALA 4 ALA 7 -0.63941 + 6 ALA 5 ALA 7 -1.46497 + 7 ALA 5 ALA 8 -0.35860 + 8 ALA 6 ALA 8 -0.76399 + 9 ALA 6 ALA 9 -0.33697 + 10 ALA 7 ALA 9 -1.37874 + 11 ALA 8 ALA 10 -0.65844 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 4295.63 +Momenta zeroed out, time 4295.63 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8230801955621 + VDW energy between peptide-group centers: -17.6738635369749 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.04354 + 2 ALA 3 ALA 6 -0.40848 + 3 ALA 4 ALA 6 -1.08513 + 4 ALA 4 ALA 7 -0.45369 + 5 ALA 5 ALA 7 -1.15080 + 6 ALA 5 ALA 8 -0.74541 + 7 ALA 6 ALA 8 -1.48532 + 8 ALA 6 ALA 9 -0.70629 + 9 ALA 7 ALA 9 -1.07770 + 10 ALA 7 ALA 10 -0.38892 + 11 ALA 8 ALA 10 -1.04089 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.04354 + 2 ALA 3 ALA 6 -0.40848 + 3 ALA 4 ALA 6 -1.08513 + 4 ALA 4 ALA 7 -0.45369 + 5 ALA 5 ALA 7 -1.15080 + 6 ALA 5 ALA 8 -0.74541 + 7 ALA 6 ALA 8 -1.48532 + 8 ALA 6 ALA 9 -0.70629 + 9 ALA 7 ALA 9 -1.07770 + 10 ALA 7 ALA 10 -0.38892 + 11 ALA 8 ALA 10 -1.04089 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 14 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2658051144256 + VDW energy between peptide-group centers: -13.8051442721509 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.53436 + 2 ALA 3 ALA 6 -0.35053 + 3 ALA 4 ALA 6 -0.76529 + 4 ALA 4 ALA 7 -0.33050 + 5 ALA 5 ALA 7 -1.67446 + 6 ALA 5 ALA 8 -0.42530 + 7 ALA 6 ALA 8 -0.76255 + 8 ALA 6 ALA 9 -0.48395 + 9 ALA 7 ALA 9 -1.51384 + 10 ALA 8 ALA 10 -0.52490 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.53436 + 2 ALA 3 ALA 6 -0.35053 + 3 ALA 4 ALA 6 -0.76529 + 4 ALA 4 ALA 7 -0.33050 + 5 ALA 5 ALA 7 -1.67446 + 6 ALA 5 ALA 8 -0.42530 + 7 ALA 6 ALA 8 -0.76255 + 8 ALA 6 ALA 9 -0.48395 + 9 ALA 7 ALA 9 -1.51384 + 10 ALA 8 ALA 10 -0.52490 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.43074621050519 + VDW energy between peptide-group centers: -14.9596051633978 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61792 + 2 ALA 3 ALA 5 -1.02758 + 3 ALA 3 ALA 6 -0.45990 + 4 ALA 4 ALA 6 -1.18962 + 5 ALA 4 ALA 7 -0.38299 + 6 ALA 5 ALA 7 -0.92185 + 7 ALA 5 ALA 8 -0.35756 + 8 ALA 6 ALA 8 -1.18698 + 9 ALA 6 ALA 9 -0.38424 + 10 ALA 7 ALA 9 -1.06955 + 11 ALA 8 ALA 10 -0.58595 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61792 + 2 ALA 3 ALA 5 -1.02758 + 3 ALA 3 ALA 6 -0.45990 + 4 ALA 4 ALA 6 -1.18962 + 5 ALA 4 ALA 7 -0.38299 + 6 ALA 5 ALA 7 -0.92185 + 7 ALA 5 ALA 8 -0.35756 + 8 ALA 6 ALA 8 -1.18698 + 9 ALA 6 ALA 9 -0.38424 + 10 ALA 7 ALA 9 -1.06955 + 11 ALA 8 ALA 10 -0.58595 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9655872479636 + VDW energy between peptide-group centers: -14.0016346027801 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60968 + 2 ALA 3 ALA 5 -1.37842 + 3 ALA 3 ALA 6 -0.63414 + 4 ALA 4 ALA 6 -1.08161 + 5 ALA 4 ALA 7 -0.71030 + 6 ALA 5 ALA 7 -1.51685 + 7 ALA 5 ALA 8 -0.73772 + 8 ALA 6 ALA 8 -1.35648 + 9 ALA 6 ALA 9 -0.45061 + 10 ALA 7 ALA 9 -1.33704 + 11 ALA 8 ALA 10 -0.57148 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60968 + 2 ALA 3 ALA 5 -1.37842 + 3 ALA 3 ALA 6 -0.63414 + 4 ALA 4 ALA 6 -1.08161 + 5 ALA 4 ALA 7 -0.71030 + 6 ALA 5 ALA 7 -1.51685 + 7 ALA 5 ALA 8 -0.73772 + 8 ALA 6 ALA 8 -1.35648 + 9 ALA 6 ALA 9 -0.45061 + 10 ALA 7 ALA 9 -1.33704 + 11 ALA 8 ALA 10 -0.57148 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6421014311768 + VDW energy between peptide-group centers: -14.8626098828919 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53697 + 2 ALA 3 ALA 5 -1.18056 + 3 ALA 3 ALA 6 -0.40417 + 4 ALA 4 ALA 6 -1.31814 + 5 ALA 4 ALA 7 -0.59332 + 6 ALA 5 ALA 7 -1.31042 + 7 ALA 5 ALA 8 -0.43257 + 8 ALA 6 ALA 8 -0.92237 + 9 ALA 6 ALA 9 -0.53666 + 10 ALA 7 ALA 9 -1.30809 + 11 ALA 8 ALA 10 -0.59599 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53697 + 2 ALA 3 ALA 5 -1.18056 + 3 ALA 3 ALA 6 -0.40417 + 4 ALA 4 ALA 6 -1.31814 + 5 ALA 4 ALA 7 -0.59332 + 6 ALA 5 ALA 7 -1.31042 + 7 ALA 5 ALA 8 -0.43257 + 8 ALA 6 ALA 8 -0.92237 + 9 ALA 6 ALA 9 -0.53666 + 10 ALA 7 ALA 9 -1.30809 + 11 ALA 8 ALA 10 -0.59599 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3788037597704 + VDW energy between peptide-group centers: -13.4788921947258 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72568 + 2 ALA 3 ALA 5 -1.26215 + 3 ALA 3 ALA 6 -0.48022 + 4 ALA 4 ALA 6 -1.48005 + 5 ALA 4 ALA 7 -0.60138 + 6 ALA 5 ALA 7 -1.65582 + 7 ALA 5 ALA 8 -0.74202 + 8 ALA 6 ALA 8 -1.27635 + 9 ALA 6 ALA 9 -0.60951 + 10 ALA 7 ALA 9 -1.15654 + 11 ALA 8 ALA 10 -0.56518 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72568 + 2 ALA 3 ALA 5 -1.26215 + 3 ALA 3 ALA 6 -0.48022 + 4 ALA 4 ALA 6 -1.48005 + 5 ALA 4 ALA 7 -0.60138 + 6 ALA 5 ALA 7 -1.65582 + 7 ALA 5 ALA 8 -0.74202 + 8 ALA 6 ALA 8 -1.27635 + 9 ALA 6 ALA 9 -0.60951 + 10 ALA 7 ALA 9 -1.15654 + 11 ALA 8 ALA 10 -0.56518 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6714607909185 + VDW energy between peptide-group centers: -15.5437165609982 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.55385 + 2 ALA 3 ALA 6 -0.75350 + 3 ALA 4 ALA 6 -1.15551 + 4 ALA 4 ALA 7 -0.58195 + 5 ALA 5 ALA 7 -1.46756 + 6 ALA 5 ALA 8 -0.73330 + 7 ALA 6 ALA 8 -1.23033 + 8 ALA 6 ALA 9 -0.37614 + 9 ALA 7 ALA 9 -0.86895 + 10 ALA 8 ALA 10 -0.62714 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.55385 + 2 ALA 3 ALA 6 -0.75350 + 3 ALA 4 ALA 6 -1.15551 + 4 ALA 4 ALA 7 -0.58195 + 5 ALA 5 ALA 7 -1.46756 + 6 ALA 5 ALA 8 -0.73330 + 7 ALA 6 ALA 8 -1.23033 + 8 ALA 6 ALA 9 -0.37614 + 9 ALA 7 ALA 9 -0.86895 + 10 ALA 8 ALA 10 -0.62714 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9964539525627 + VDW energy between peptide-group centers: -17.0079015391928 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.29195 + 2 ALA 3 ALA 6 -0.60834 + 3 ALA 4 ALA 6 -0.85169 + 4 ALA 4 ALA 7 -0.54089 + 5 ALA 5 ALA 7 -1.32857 + 6 ALA 5 ALA 8 -0.76965 + 7 ALA 6 ALA 8 -1.37123 + 8 ALA 6 ALA 9 -0.55546 + 9 ALA 7 ALA 9 -1.35760 + 10 ALA 8 ALA 10 -0.78208 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.29195 + 2 ALA 3 ALA 6 -0.60834 + 3 ALA 4 ALA 6 -0.85169 + 4 ALA 4 ALA 7 -0.54089 + 5 ALA 5 ALA 7 -1.32857 + 6 ALA 5 ALA 8 -0.76965 + 7 ALA 6 ALA 8 -1.37123 + 8 ALA 6 ALA 9 -0.55546 + 9 ALA 7 ALA 9 -1.35760 + 10 ALA 8 ALA 10 -0.78208 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2888703146082 + VDW energy between peptide-group centers: -16.2240904650035 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78104 + 2 ALA 3 ALA 5 -1.05657 + 3 ALA 3 ALA 6 -0.45304 + 4 ALA 4 ALA 6 -1.23903 + 5 ALA 4 ALA 7 -0.68860 + 6 ALA 5 ALA 7 -1.33717 + 7 ALA 5 ALA 8 -0.68795 + 8 ALA 6 ALA 8 -1.28115 + 9 ALA 6 ALA 9 -0.67155 + 10 ALA 7 ALA 9 -1.35880 + 11 ALA 8 ALA 10 -0.74977 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78104 + 2 ALA 3 ALA 5 -1.05657 + 3 ALA 3 ALA 6 -0.45304 + 4 ALA 4 ALA 6 -1.23903 + 5 ALA 4 ALA 7 -0.68860 + 6 ALA 5 ALA 7 -1.33717 + 7 ALA 5 ALA 8 -0.68795 + 8 ALA 6 ALA 8 -1.28115 + 9 ALA 6 ALA 9 -0.67155 + 10 ALA 7 ALA 9 -1.35880 + 11 ALA 8 ALA 10 -0.74977 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4964157340059 + VDW energy between peptide-group centers: -15.6745673806656 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74775 + 2 ALA 2 ALA 5 -0.34164 + 3 ALA 3 ALA 5 -1.40041 + 4 ALA 3 ALA 6 -0.41679 + 5 ALA 4 ALA 6 -1.00852 + 6 ALA 4 ALA 7 -0.48135 + 7 ALA 5 ALA 7 -1.48219 + 8 ALA 5 ALA 8 -0.76760 + 9 ALA 6 ALA 8 -1.27463 + 10 ALA 6 ALA 9 -0.73555 + 11 ALA 7 ALA 9 -1.45794 + 12 ALA 8 ALA 10 -0.62272 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74775 + 2 ALA 2 ALA 5 -0.34164 + 3 ALA 3 ALA 5 -1.40041 + 4 ALA 3 ALA 6 -0.41679 + 5 ALA 4 ALA 6 -1.00852 + 6 ALA 4 ALA 7 -0.48135 + 7 ALA 5 ALA 7 -1.48219 + 8 ALA 5 ALA 8 -0.76760 + 9 ALA 6 ALA 8 -1.27463 + 10 ALA 6 ALA 9 -0.73555 + 11 ALA 7 ALA 9 -1.45794 + 12 ALA 8 ALA 10 -0.62272 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 4381.33 +Momenta zeroed out, time 4381.33 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0104440530252 + VDW energy between peptide-group centers: -11.6628907579706 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65938 + 2 ALA 2 ALA 5 -0.31670 + 3 ALA 3 ALA 5 -1.41401 + 4 ALA 3 ALA 6 -0.56225 + 5 ALA 4 ALA 6 -0.91719 + 6 ALA 4 ALA 7 -0.49480 + 7 ALA 5 ALA 7 -1.49359 + 8 ALA 5 ALA 8 -1.08704 + 9 ALA 6 ALA 8 -1.94602 + 10 ALA 6 ALA 9 -0.75131 + 11 ALA 7 ALA 9 -1.41171 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65938 + 2 ALA 2 ALA 5 -0.31670 + 3 ALA 3 ALA 5 -1.41401 + 4 ALA 3 ALA 6 -0.56225 + 5 ALA 4 ALA 6 -0.91719 + 6 ALA 4 ALA 7 -0.49480 + 7 ALA 5 ALA 7 -1.49359 + 8 ALA 5 ALA 8 -1.08704 + 9 ALA 6 ALA 8 -1.94602 + 10 ALA 6 ALA 9 -0.75131 + 11 ALA 7 ALA 9 -1.41171 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 9 ALA 13 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3403472041540 + VDW energy between peptide-group centers: -13.9479416683599 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63648 + 2 ALA 2 ALA 5 -0.34110 + 3 ALA 3 ALA 5 -1.49064 + 4 ALA 3 ALA 6 -0.73554 + 5 ALA 4 ALA 6 -1.40105 + 6 ALA 4 ALA 7 -0.39090 + 7 ALA 5 ALA 7 -1.21525 + 8 ALA 5 ALA 8 -0.38124 + 9 ALA 6 ALA 8 -1.04854 + 10 ALA 6 ALA 9 -0.30103 + 11 ALA 7 ALA 9 -0.88971 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63648 + 2 ALA 2 ALA 5 -0.34110 + 3 ALA 3 ALA 5 -1.49064 + 4 ALA 3 ALA 6 -0.73554 + 5 ALA 4 ALA 6 -1.40105 + 6 ALA 4 ALA 7 -0.39090 + 7 ALA 5 ALA 7 -1.21525 + 8 ALA 5 ALA 8 -0.38124 + 9 ALA 6 ALA 8 -1.04854 + 10 ALA 6 ALA 9 -0.30103 + 11 ALA 7 ALA 9 -0.88971 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.89164957784486 + VDW energy between peptide-group centers: -14.4468929970235 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65273 + 2 ALA 3 ALA 5 -1.18265 + 3 ALA 3 ALA 6 -0.51875 + 4 ALA 4 ALA 6 -1.32156 + 5 ALA 5 ALA 7 -0.92588 + 6 ALA 6 ALA 8 -1.01100 + 7 ALA 6 ALA 9 -0.36178 + 8 ALA 7 ALA 9 -0.89690 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65273 + 2 ALA 3 ALA 5 -1.18265 + 3 ALA 3 ALA 6 -0.51875 + 4 ALA 4 ALA 6 -1.32156 + 5 ALA 5 ALA 7 -0.92588 + 6 ALA 6 ALA 8 -1.01100 + 7 ALA 6 ALA 9 -0.36178 + 8 ALA 7 ALA 9 -0.89690 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6515550615096 + VDW energy between peptide-group centers: -14.0546126691808 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51038 + 2 ALA 3 ALA 5 -1.42864 + 3 ALA 3 ALA 6 -0.62138 + 4 ALA 4 ALA 6 -1.25292 + 5 ALA 4 ALA 7 -0.51440 + 6 ALA 5 ALA 7 -1.25810 + 7 ALA 5 ALA 8 -0.55533 + 8 ALA 6 ALA 8 -1.25538 + 9 ALA 6 ALA 9 -0.57787 + 10 ALA 7 ALA 9 -1.14822 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51038 + 2 ALA 3 ALA 5 -1.42864 + 3 ALA 3 ALA 6 -0.62138 + 4 ALA 4 ALA 6 -1.25292 + 5 ALA 4 ALA 7 -0.51440 + 6 ALA 5 ALA 7 -1.25810 + 7 ALA 5 ALA 8 -0.55533 + 8 ALA 6 ALA 8 -1.25538 + 9 ALA 6 ALA 9 -0.57787 + 10 ALA 7 ALA 9 -1.14822 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1135599468367 + VDW energy between peptide-group centers: -14.8676902305091 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.60517 + 2 ALA 3 ALA 6 -0.82618 + 3 ALA 4 ALA 6 -1.15253 + 4 ALA 4 ALA 7 -0.82806 + 5 ALA 5 ALA 7 -1.47158 + 6 ALA 5 ALA 8 -0.76736 + 7 ALA 6 ALA 8 -1.20016 + 8 ALA 6 ALA 9 -0.60740 + 9 ALA 7 ALA 9 -1.28213 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.60517 + 2 ALA 3 ALA 6 -0.82618 + 3 ALA 4 ALA 6 -1.15253 + 4 ALA 4 ALA 7 -0.82806 + 5 ALA 5 ALA 7 -1.47158 + 6 ALA 5 ALA 8 -0.76736 + 7 ALA 6 ALA 8 -1.20016 + 8 ALA 6 ALA 9 -0.60740 + 9 ALA 7 ALA 9 -1.28213 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 14 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6385621904248 + VDW energy between peptide-group centers: -15.7912889239841 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57624 + 2 ALA 3 ALA 5 -1.31142 + 3 ALA 3 ALA 6 -0.72574 + 4 ALA 4 ALA 6 -1.48332 + 5 ALA 4 ALA 7 -0.61295 + 6 ALA 5 ALA 7 -1.03652 + 7 ALA 5 ALA 8 -0.66208 + 8 ALA 6 ALA 8 -1.52847 + 9 ALA 6 ALA 9 -0.45797 + 10 ALA 7 ALA 9 -0.83928 + 11 ALA 8 ALA 10 -0.67156 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57624 + 2 ALA 3 ALA 5 -1.31142 + 3 ALA 3 ALA 6 -0.72574 + 4 ALA 4 ALA 6 -1.48332 + 5 ALA 4 ALA 7 -0.61295 + 6 ALA 5 ALA 7 -1.03652 + 7 ALA 5 ALA 8 -0.66208 + 8 ALA 6 ALA 8 -1.52847 + 9 ALA 6 ALA 9 -0.45797 + 10 ALA 7 ALA 9 -0.83928 + 11 ALA 8 ALA 10 -0.67156 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.70859947000945 + VDW energy between peptide-group centers: -13.7005129657600 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.02278 + 2 ALA 4 ALA 6 -0.78948 + 3 ALA 4 ALA 7 -0.41736 + 4 ALA 5 ALA 7 -1.89997 + 5 ALA 5 ALA 8 -0.47466 + 6 ALA 6 ALA 8 -0.88597 + 7 ALA 6 ALA 9 -0.35160 + 8 ALA 7 ALA 9 -1.33885 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.02278 + 2 ALA 4 ALA 6 -0.78948 + 3 ALA 4 ALA 7 -0.41736 + 4 ALA 5 ALA 7 -1.89997 + 5 ALA 5 ALA 8 -0.47466 + 6 ALA 6 ALA 8 -0.88597 + 7 ALA 6 ALA 9 -0.35160 + 8 ALA 7 ALA 9 -1.33885 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 13 + 9 ALA 5 ALA 14 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.82320197673610 + VDW energy between peptide-group centers: -14.1575235665530 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55955 + 2 ALA 3 ALA 5 -0.66467 + 3 ALA 4 ALA 6 -1.46273 + 4 ALA 4 ALA 7 -0.39592 + 5 ALA 5 ALA 7 -1.03871 + 6 ALA 5 ALA 8 -0.37388 + 7 ALA 6 ALA 8 -1.47447 + 8 ALA 7 ALA 9 -0.66602 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55955 + 2 ALA 3 ALA 5 -0.66467 + 3 ALA 4 ALA 6 -1.46273 + 4 ALA 4 ALA 7 -0.39592 + 5 ALA 5 ALA 7 -1.03871 + 6 ALA 5 ALA 8 -0.37388 + 7 ALA 6 ALA 8 -1.47447 + 8 ALA 7 ALA 9 -0.66602 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 13 + 10 ALA 5 ALA 14 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.19916178754331 + VDW energy between peptide-group centers: -14.0152631244412 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.04869 + 2 ALA 3 ALA 6 -0.43155 + 3 ALA 4 ALA 6 -1.29794 + 4 ALA 4 ALA 7 -0.53925 + 5 ALA 5 ALA 7 -1.21304 + 6 ALA 5 ALA 8 -0.67985 + 7 ALA 6 ALA 8 -1.43523 + 8 ALA 7 ALA 9 -0.54982 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.04869 + 2 ALA 3 ALA 6 -0.43155 + 3 ALA 4 ALA 6 -1.29794 + 4 ALA 4 ALA 7 -0.53925 + 5 ALA 5 ALA 7 -1.21304 + 6 ALA 5 ALA 8 -0.67985 + 7 ALA 6 ALA 8 -1.43523 + 8 ALA 7 ALA 9 -0.54982 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 13 + 13 ALA 5 ALA 14 + 14 ALA 6 ALA 8 + 15 ALA 6 ALA 9 + 16 ALA 7 ALA 9 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2481788816059 + VDW energy between peptide-group centers: -17.0839130404270 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16082 + 2 ALA 3 ALA 6 -0.59906 + 3 ALA 4 ALA 6 -1.26311 + 4 ALA 4 ALA 7 -0.59736 + 5 ALA 5 ALA 7 -1.00082 + 6 ALA 5 ALA 8 -0.69063 + 7 ALA 5 ALA 13 -0.42299 + 8 ALA 6 ALA 8 -1.34128 + 9 ALA 6 ALA 9 -0.38079 + 10 ALA 7 ALA 9 -0.77731 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16082 + 2 ALA 3 ALA 6 -0.59906 + 3 ALA 4 ALA 6 -1.26311 + 4 ALA 4 ALA 7 -0.59736 + 5 ALA 5 ALA 7 -1.00082 + 6 ALA 5 ALA 8 -0.69063 + 7 ALA 5 ALA 13 -0.42299 + 8 ALA 6 ALA 8 -1.34128 + 9 ALA 6 ALA 9 -0.38079 + 10 ALA 7 ALA 9 -0.77731 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 4464.40 +Momenta zeroed out, time 4464.40 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 13 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.2033617230008 + VDW energy between peptide-group centers: -14.1052897534462 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.46596 + 2 ALA 3 ALA 6 -0.81810 + 3 ALA 4 ALA 6 -1.60703 + 4 ALA 4 ALA 7 -0.72034 + 5 ALA 5 ALA 7 -1.29525 + 6 ALA 5 ALA 8 -0.60838 + 7 ALA 6 ALA 8 -1.19230 + 8 ALA 6 ALA 9 -0.34653 + 9 ALA 7 ALA 9 -0.91009 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.46596 + 2 ALA 3 ALA 6 -0.81810 + 3 ALA 4 ALA 6 -1.60703 + 4 ALA 4 ALA 7 -0.72034 + 5 ALA 5 ALA 7 -1.29525 + 6 ALA 5 ALA 8 -0.60838 + 7 ALA 6 ALA 8 -1.19230 + 8 ALA 6 ALA 9 -0.34653 + 9 ALA 7 ALA 9 -0.91009 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 13 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.67703234960240 + VDW energy between peptide-group centers: -14.7414776310958 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.36012 + 2 ALA 3 ALA 6 -0.60608 + 3 ALA 4 ALA 6 -0.96845 + 4 ALA 4 ALA 7 -0.53263 + 5 ALA 5 ALA 7 -1.58624 + 6 ALA 5 ALA 8 -0.61956 + 7 ALA 6 ALA 8 -1.06389 + 8 ALA 7 ALA 9 -0.79410 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.36012 + 2 ALA 3 ALA 6 -0.60608 + 3 ALA 4 ALA 6 -0.96845 + 4 ALA 4 ALA 7 -0.53263 + 5 ALA 5 ALA 7 -1.58624 + 6 ALA 5 ALA 8 -0.61956 + 7 ALA 6 ALA 8 -1.06389 + 8 ALA 7 ALA 9 -0.79410 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 8 D 12 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.13036878089593 + VDW energy between peptide-group centers: -14.9512738667376 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51883 + 2 ALA 3 ALA 5 -1.07701 + 3 ALA 3 ALA 6 -0.49206 + 4 ALA 4 ALA 6 -1.29805 + 5 ALA 4 ALA 7 -0.47013 + 6 ALA 5 ALA 7 -0.93048 + 7 ALA 5 ALA 8 -0.42547 + 8 ALA 6 ALA 8 -1.34254 + 9 ALA 7 ALA 9 -0.67324 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51883 + 2 ALA 3 ALA 5 -1.07701 + 3 ALA 3 ALA 6 -0.49206 + 4 ALA 4 ALA 6 -1.29805 + 5 ALA 4 ALA 7 -0.47013 + 6 ALA 5 ALA 7 -0.93048 + 7 ALA 5 ALA 8 -0.42547 + 8 ALA 6 ALA 8 -1.34254 + 9 ALA 7 ALA 9 -0.67324 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1466945434474 + VDW energy between peptide-group centers: -12.6251908164304 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52093 + 2 ALA 3 ALA 5 -0.67362 + 3 ALA 4 ALA 6 -1.04429 + 4 ALA 4 ALA 7 -0.46546 + 5 ALA 5 ALA 7 -1.47593 + 6 ALA 5 ALA 8 -0.74854 + 7 ALA 6 ALA 8 -1.53145 + 8 ALA 6 ALA 9 -0.77048 + 9 ALA 7 ALA 9 -1.59492 + 10 ALA 8 ALA 10 -0.73714 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52093 + 2 ALA 3 ALA 5 -0.67362 + 3 ALA 4 ALA 6 -1.04429 + 4 ALA 4 ALA 7 -0.46546 + 5 ALA 5 ALA 7 -1.47593 + 6 ALA 5 ALA 8 -0.74854 + 7 ALA 6 ALA 8 -1.53145 + 8 ALA 6 ALA 9 -0.77048 + 9 ALA 7 ALA 9 -1.59492 + 10 ALA 8 ALA 10 -0.73714 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0470514488906 + VDW energy between peptide-group centers: -13.7541497481276 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.88194 + 2 ALA 4 ALA 6 -1.09207 + 3 ALA 4 ALA 7 -0.55946 + 4 ALA 5 ALA 7 -1.64341 + 5 ALA 5 ALA 8 -0.68030 + 6 ALA 6 ALA 8 -0.98025 + 7 ALA 6 ALA 9 -0.48715 + 8 ALA 7 ALA 9 -1.22560 + 9 ALA 8 ALA 10 -0.68416 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.88194 + 2 ALA 4 ALA 6 -1.09207 + 3 ALA 4 ALA 7 -0.55946 + 4 ALA 5 ALA 7 -1.64341 + 5 ALA 5 ALA 8 -0.68030 + 6 ALA 6 ALA 8 -0.98025 + 7 ALA 6 ALA 9 -0.48715 + 8 ALA 7 ALA 9 -1.22560 + 9 ALA 8 ALA 10 -0.68416 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3031691536774 + VDW energy between peptide-group centers: -12.1170818577447 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64493 + 2 ALA 3 ALA 5 -1.44383 + 3 ALA 3 ALA 6 -0.69975 + 4 ALA 4 ALA 6 -1.71972 + 5 ALA 4 ALA 7 -0.74493 + 6 ALA 5 ALA 7 -1.23255 + 7 ALA 5 ALA 8 -0.53744 + 8 ALA 6 ALA 8 -1.20286 + 9 ALA 7 ALA 9 -0.79431 + 10 ALA 8 ALA 10 -0.79823 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64493 + 2 ALA 3 ALA 5 -1.44383 + 3 ALA 3 ALA 6 -0.69975 + 4 ALA 4 ALA 6 -1.71972 + 5 ALA 4 ALA 7 -0.74493 + 6 ALA 5 ALA 7 -1.23255 + 7 ALA 5 ALA 8 -0.53744 + 8 ALA 6 ALA 8 -1.20286 + 9 ALA 7 ALA 9 -0.79431 + 10 ALA 8 ALA 10 -0.79823 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.4635398709064 + VDW energy between peptide-group centers: -14.4137752454108 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.41903 + 2 ALA 3 ALA 6 -0.73398 + 3 ALA 4 ALA 6 -1.07918 + 4 ALA 4 ALA 7 -0.57830 + 5 ALA 5 ALA 7 -1.33519 + 6 ALA 5 ALA 8 -0.49313 + 7 ALA 6 ALA 8 -0.96576 + 8 ALA 7 ALA 9 -1.00986 + 9 ALA 8 ALA 10 -0.87041 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.41903 + 2 ALA 3 ALA 6 -0.73398 + 3 ALA 4 ALA 6 -1.07918 + 4 ALA 4 ALA 7 -0.57830 + 5 ALA 5 ALA 7 -1.33519 + 6 ALA 5 ALA 8 -0.49313 + 7 ALA 6 ALA 8 -0.96576 + 8 ALA 7 ALA 9 -1.00986 + 9 ALA 8 ALA 10 -0.87041 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.90834472800600 + VDW energy between peptide-group centers: -14.6975401396298 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.56596 + 2 ALA 3 ALA 5 -1.28607 + 3 ALA 3 ALA 6 -0.62990 + 4 ALA 4 ALA 6 -1.11109 + 5 ALA 4 ALA 7 -0.62710 + 6 ALA 5 ALA 7 -1.45339 + 7 ALA 5 ALA 8 -0.39068 + 8 ALA 6 ALA 8 -0.78995 + 9 ALA 7 ALA 9 -0.91459 + 10 ALA 8 ALA 10 -0.61993 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.56596 + 2 ALA 3 ALA 5 -1.28607 + 3 ALA 3 ALA 6 -0.62990 + 4 ALA 4 ALA 6 -1.11109 + 5 ALA 4 ALA 7 -0.62710 + 6 ALA 5 ALA 7 -1.45339 + 7 ALA 5 ALA 8 -0.39068 + 8 ALA 6 ALA 8 -0.78995 + 9 ALA 7 ALA 9 -0.91459 + 10 ALA 8 ALA 10 -0.61993 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 D 12 ALA 14 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7072206328568 + VDW energy between peptide-group centers: -13.8281743109868 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59043 + 2 ALA 3 ALA 5 -1.02296 + 3 ALA 3 ALA 6 -0.37159 + 4 ALA 4 ALA 6 -1.38119 + 5 ALA 4 ALA 7 -0.57062 + 6 ALA 5 ALA 7 -1.27092 + 7 ALA 5 ALA 8 -0.55236 + 8 ALA 6 ALA 8 -1.28730 + 9 ALA 6 ALA 9 -0.95240 + 10 ALA 7 ALA 9 -1.46764 + 11 ALA 7 ALA 10 -0.37529 + 12 ALA 8 ALA 10 -0.69533 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59043 + 2 ALA 3 ALA 5 -1.02296 + 3 ALA 3 ALA 6 -0.37159 + 4 ALA 4 ALA 6 -1.38119 + 5 ALA 4 ALA 7 -0.57062 + 6 ALA 5 ALA 7 -1.27092 + 7 ALA 5 ALA 8 -0.55236 + 8 ALA 6 ALA 8 -1.28730 + 9 ALA 6 ALA 9 -0.95240 + 10 ALA 7 ALA 9 -1.46764 + 11 ALA 7 ALA 10 -0.37529 + 12 ALA 8 ALA 10 -0.69533 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 7 D 12 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8825264126350 + VDW energy between peptide-group centers: -13.2207782385500 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.31966 + 2 ALA 3 ALA 6 -0.45747 + 3 ALA 4 ALA 6 -0.93040 + 4 ALA 4 ALA 7 -0.54396 + 5 ALA 5 ALA 7 -1.66724 + 6 ALA 5 ALA 8 -0.98476 + 7 ALA 6 ALA 8 -1.44389 + 8 ALA 6 ALA 9 -0.39648 + 9 ALA 7 ALA 9 -1.05124 + 10 ALA 7 ALA 10 -0.31228 + 11 ALA 8 ALA 10 -1.09474 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.31966 + 2 ALA 3 ALA 6 -0.45747 + 3 ALA 4 ALA 6 -0.93040 + 4 ALA 4 ALA 7 -0.54396 + 5 ALA 5 ALA 7 -1.66724 + 6 ALA 5 ALA 8 -0.98476 + 7 ALA 6 ALA 8 -1.44389 + 8 ALA 6 ALA 9 -0.39648 + 9 ALA 7 ALA 9 -1.05124 + 10 ALA 7 ALA 10 -0.31228 + 11 ALA 8 ALA 10 -1.09474 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 4546.40 +Momenta zeroed out, time 4546.40 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 7 D 12 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 D 12 ALA 14 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3225344779829 + VDW energy between peptide-group centers: -15.0300624952322 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89376 + 2 ALA 2 ALA 5 -0.35101 + 3 ALA 3 ALA 5 -1.16513 + 4 ALA 3 ALA 6 -0.50547 + 5 ALA 4 ALA 6 -1.03523 + 6 ALA 4 ALA 7 -0.59696 + 7 ALA 5 ALA 7 -1.35476 + 8 ALA 5 ALA 8 -0.38094 + 9 ALA 6 ALA 8 -0.94138 + 10 ALA 7 ALA 9 -1.05195 + 11 ALA 8 ALA 10 -0.72818 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89376 + 2 ALA 2 ALA 5 -0.35101 + 3 ALA 3 ALA 5 -1.16513 + 4 ALA 3 ALA 6 -0.50547 + 5 ALA 4 ALA 6 -1.03523 + 6 ALA 4 ALA 7 -0.59696 + 7 ALA 5 ALA 7 -1.35476 + 8 ALA 5 ALA 8 -0.38094 + 9 ALA 6 ALA 8 -0.94138 + 10 ALA 7 ALA 9 -1.05195 + 11 ALA 8 ALA 10 -0.72818 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 D 12 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 D 12 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 7 D 12 + 19 ALA 8 ALA 10 + 20 ALA 8 ALA 11 + 21 ALA 8 D 12 + 22 ALA 9 ALA 11 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6729094190575 + VDW energy between peptide-group centers: -14.2532566481061 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.90154 + 2 ALA 2 ALA 5 -0.31868 + 3 ALA 3 ALA 5 -1.33788 + 4 ALA 3 ALA 6 -0.81040 + 5 ALA 4 ALA 6 -1.53626 + 6 ALA 4 ALA 7 -0.57192 + 7 ALA 5 ALA 7 -1.02393 + 8 ALA 5 ALA 8 -0.53861 + 9 ALA 6 ALA 8 -1.31521 + 10 ALA 7 ALA 9 -0.71392 + 11 ALA 8 ALA 10 -1.05182 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.90154 + 2 ALA 2 ALA 5 -0.31868 + 3 ALA 3 ALA 5 -1.33788 + 4 ALA 3 ALA 6 -0.81040 + 5 ALA 4 ALA 6 -1.53626 + 6 ALA 4 ALA 7 -0.57192 + 7 ALA 5 ALA 7 -1.02393 + 8 ALA 5 ALA 8 -0.53861 + 9 ALA 6 ALA 8 -1.31521 + 10 ALA 7 ALA 9 -0.71392 + 11 ALA 8 ALA 10 -1.05182 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 4 D 12 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 D 12 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 6 ALA 11 + 17 ALA 7 ALA 9 + 18 ALA 7 ALA 10 + 19 ALA 7 ALA 11 + 20 ALA 7 D 12 + 21 ALA 8 ALA 10 + 22 ALA 8 ALA 11 + 23 ALA 8 D 12 + 24 ALA 9 ALA 11 + 25 ALA 16 ALA 18 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8528522722190 + VDW energy between peptide-group centers: -13.2454910935867 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.78463 + 2 ALA 4 ALA 6 -1.21325 + 3 ALA 4 ALA 7 -0.58277 + 4 ALA 5 ALA 7 -1.47851 + 5 ALA 5 ALA 8 -0.83552 + 6 ALA 6 ALA 8 -1.37714 + 7 ALA 6 ALA 9 -0.87447 + 8 ALA 7 ALA 9 -1.52135 + 9 ALA 7 ALA 10 -0.89541 + 10 ALA 8 ALA 10 -1.36115 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.78463 + 2 ALA 4 ALA 6 -1.21325 + 3 ALA 4 ALA 7 -0.58277 + 4 ALA 5 ALA 7 -1.47851 + 5 ALA 5 ALA 8 -0.83552 + 6 ALA 6 ALA 8 -1.37714 + 7 ALA 6 ALA 9 -0.87447 + 8 ALA 7 ALA 9 -1.52135 + 9 ALA 7 ALA 10 -0.89541 + 10 ALA 8 ALA 10 -1.36115 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 7 D 12 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.5233341145568 + VDW energy between peptide-group centers: -15.4820159473924 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70182 + 2 ALA 3 ALA 5 -0.86529 + 3 ALA 3 ALA 6 -0.33771 + 4 ALA 4 ALA 6 -1.37258 + 5 ALA 4 ALA 7 -0.76857 + 6 ALA 5 ALA 7 -1.44851 + 7 ALA 5 ALA 8 -0.47924 + 8 ALA 6 ALA 8 -0.87206 + 9 ALA 7 ALA 9 -0.77193 + 10 ALA 8 ALA 10 -0.95477 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70182 + 2 ALA 3 ALA 5 -0.86529 + 3 ALA 3 ALA 6 -0.33771 + 4 ALA 4 ALA 6 -1.37258 + 5 ALA 4 ALA 7 -0.76857 + 6 ALA 5 ALA 7 -1.44851 + 7 ALA 5 ALA 8 -0.47924 + 8 ALA 6 ALA 8 -0.87206 + 9 ALA 7 ALA 9 -0.77193 + 10 ALA 8 ALA 10 -0.95477 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7235489449536 + VDW energy between peptide-group centers: -15.1262060447140 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72351 + 2 ALA 3 ALA 5 -1.13541 + 3 ALA 3 ALA 6 -0.65768 + 4 ALA 4 ALA 6 -1.50063 + 5 ALA 4 ALA 7 -0.66652 + 6 ALA 5 ALA 7 -1.07875 + 7 ALA 5 ALA 8 -0.39401 + 8 ALA 6 ALA 8 -1.05410 + 9 ALA 7 ALA 9 -0.57349 + 10 ALA 8 ALA 10 -0.65120 + 11 ALA 19 ALA 21 -0.97985 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72351 + 2 ALA 3 ALA 5 -1.13541 + 3 ALA 3 ALA 6 -0.65768 + 4 ALA 4 ALA 6 -1.50063 + 5 ALA 4 ALA 7 -0.66652 + 6 ALA 5 ALA 7 -1.07875 + 7 ALA 5 ALA 8 -0.39401 + 8 ALA 6 ALA 8 -1.05410 + 9 ALA 7 ALA 9 -0.57349 + 10 ALA 8 ALA 10 -0.65120 + 11 ALA 19 ALA 21 -0.97985 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4976807024690 + VDW energy between peptide-group centers: -13.4083324003469 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.31562 + 2 ALA 3 ALA 6 -0.60813 + 3 ALA 4 ALA 6 -1.40228 + 4 ALA 4 ALA 7 -0.75849 + 5 ALA 5 ALA 7 -1.62202 + 6 ALA 5 ALA 8 -0.66280 + 7 ALA 6 ALA 8 -1.30790 + 8 ALA 7 ALA 9 -0.92431 + 9 ALA 8 ALA 10 -0.59007 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.31562 + 2 ALA 3 ALA 6 -0.60813 + 3 ALA 4 ALA 6 -1.40228 + 4 ALA 4 ALA 7 -0.75849 + 5 ALA 5 ALA 7 -1.62202 + 6 ALA 5 ALA 8 -0.66280 + 7 ALA 6 ALA 8 -1.30790 + 8 ALA 7 ALA 9 -0.92431 + 9 ALA 8 ALA 10 -0.59007 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2253870630798 + VDW energy between peptide-group centers: -18.5784781458694 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58459 + 2 ALA 3 ALA 5 -1.14081 + 3 ALA 3 ALA 6 -0.48596 + 4 ALA 4 ALA 6 -1.17377 + 5 ALA 4 ALA 7 -0.48910 + 6 ALA 5 ALA 7 -1.13878 + 7 ALA 5 ALA 8 -0.68373 + 8 ALA 6 ALA 8 -1.25919 + 9 ALA 6 ALA 9 -0.62971 + 10 ALA 7 ALA 9 -1.04214 + 11 ALA 8 ALA 10 -0.73172 + 12 ALA 18 ALA 20 -1.06285 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58459 + 2 ALA 3 ALA 5 -1.14081 + 3 ALA 3 ALA 6 -0.48596 + 4 ALA 4 ALA 6 -1.17377 + 5 ALA 4 ALA 7 -0.48910 + 6 ALA 5 ALA 7 -1.13878 + 7 ALA 5 ALA 8 -0.68373 + 8 ALA 6 ALA 8 -1.25919 + 9 ALA 6 ALA 9 -0.62971 + 10 ALA 7 ALA 9 -1.04214 + 11 ALA 8 ALA 10 -0.73172 + 12 ALA 18 ALA 20 -1.06285 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9306550998899 + VDW energy between peptide-group centers: -14.0896322810530 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.95562 + 2 ALA 2 ALA 5 -0.57779 + 3 ALA 3 ALA 5 -1.98154 + 4 ALA 3 ALA 6 -1.00508 + 5 ALA 4 ALA 6 -1.36013 + 6 ALA 4 ALA 7 -0.67796 + 7 ALA 5 ALA 7 -1.46110 + 8 ALA 5 ALA 8 -0.74074 + 9 ALA 6 ALA 8 -1.31468 + 10 ALA 6 ALA 9 -0.69544 + 11 ALA 7 ALA 9 -1.38831 + 12 ALA 7 ALA 10 -0.30639 + 13 ALA 8 ALA 10 -0.86344 + 14 ALA 17 ALA 19 -1.21548 + 15 ALA 17 ALA 20 -0.34827 + 16 ALA 18 ALA 20 -0.89732 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.95562 + 2 ALA 2 ALA 5 -0.57779 + 3 ALA 3 ALA 5 -1.98154 + 4 ALA 3 ALA 6 -1.00508 + 5 ALA 4 ALA 6 -1.36013 + 6 ALA 4 ALA 7 -0.67796 + 7 ALA 5 ALA 7 -1.46110 + 8 ALA 5 ALA 8 -0.74074 + 9 ALA 6 ALA 8 -1.31468 + 10 ALA 6 ALA 9 -0.69544 + 11 ALA 7 ALA 9 -1.38831 + 12 ALA 7 ALA 10 -0.30639 + 13 ALA 8 ALA 10 -0.86344 + 14 ALA 17 ALA 19 -1.21548 + 15 ALA 17 ALA 20 -0.34827 + 16 ALA 18 ALA 20 -0.89732 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3621271246139 + VDW energy between peptide-group centers: -17.4608619982151 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86082 + 2 ALA 2 ALA 5 -0.32011 + 3 ALA 3 ALA 5 -1.14233 + 4 ALA 3 ALA 6 -0.51996 + 5 ALA 4 ALA 6 -1.10558 + 6 ALA 4 ALA 7 -0.47094 + 7 ALA 5 ALA 7 -0.97595 + 8 ALA 5 ALA 8 -0.34178 + 9 ALA 6 ALA 8 -0.91354 + 10 ALA 6 ALA 9 -0.35478 + 11 ALA 7 ALA 9 -1.04834 + 12 ALA 17 ALA 19 -0.51569 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86082 + 2 ALA 2 ALA 5 -0.32011 + 3 ALA 3 ALA 5 -1.14233 + 4 ALA 3 ALA 6 -0.51996 + 5 ALA 4 ALA 6 -1.10558 + 6 ALA 4 ALA 7 -0.47094 + 7 ALA 5 ALA 7 -0.97595 + 8 ALA 5 ALA 8 -0.34178 + 9 ALA 6 ALA 8 -0.91354 + 10 ALA 6 ALA 9 -0.35478 + 11 ALA 7 ALA 9 -1.04834 + 12 ALA 17 ALA 19 -0.51569 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9864232713495 + VDW energy between peptide-group centers: -13.1654548204865 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.02048 + 2 ALA 3 ALA 5 -1.19668 + 3 ALA 3 ALA 6 -0.49029 + 4 ALA 4 ALA 6 -1.78622 + 5 ALA 4 ALA 7 -1.04167 + 6 ALA 5 ALA 7 -1.74588 + 7 ALA 5 ALA 8 -0.79883 + 8 ALA 6 ALA 8 -1.24725 + 9 ALA 6 ALA 9 -0.45957 + 10 ALA 7 ALA 9 -1.13892 + 11 ALA 8 ALA 10 -0.56578 + 12 ALA 16 ALA 18 -0.55133 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.02048 + 2 ALA 3 ALA 5 -1.19668 + 3 ALA 3 ALA 6 -0.49029 + 4 ALA 4 ALA 6 -1.78622 + 5 ALA 4 ALA 7 -1.04167 + 6 ALA 5 ALA 7 -1.74588 + 7 ALA 5 ALA 8 -0.79883 + 8 ALA 6 ALA 8 -1.24725 + 9 ALA 6 ALA 9 -0.45957 + 10 ALA 7 ALA 9 -1.13892 + 11 ALA 8 ALA 10 -0.56578 + 12 ALA 16 ALA 18 -0.55133 +Helix 1 2 9 + UNRES seq: + helix 3 10 +Velocities reset to random values, time 4646.11 +Momenta zeroed out, time 4646.11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 16 ALA 18 + 15 ALA 16 ALA 19 + 16 ALA 17 ALA 19 + 17 ALA 18 ALA 20 + 18 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.47077415814980 + VDW energy between peptide-group centers: -18.1432915435347 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52708 + 2 ALA 3 ALA 5 -0.90924 + 3 ALA 4 ALA 6 -0.90630 + 4 ALA 4 ALA 7 -0.31929 + 5 ALA 5 ALA 7 -1.04295 + 6 ALA 5 ALA 8 -0.54921 + 7 ALA 6 ALA 8 -1.11533 + 8 ALA 7 ALA 9 -0.52829 + 9 ALA 8 ALA 10 -0.60586 + 10 ALA 16 ALA 18 -0.74497 + 11 ALA 18 ALA 20 -0.50348 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52708 + 2 ALA 3 ALA 5 -0.90924 + 3 ALA 4 ALA 6 -0.90630 + 4 ALA 4 ALA 7 -0.31929 + 5 ALA 5 ALA 7 -1.04295 + 6 ALA 5 ALA 8 -0.54921 + 7 ALA 6 ALA 8 -1.11533 + 8 ALA 7 ALA 9 -0.52829 + 9 ALA 8 ALA 10 -0.60586 + 10 ALA 16 ALA 18 -0.74497 + 11 ALA 18 ALA 20 -0.50348 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 16 ALA 18 + 17 ALA 16 ALA 19 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8873026693011 + VDW energy between peptide-group centers: -17.3160683166353 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.16713 + 2 ALA 2 ALA 5 -0.32734 + 3 ALA 3 ALA 5 -1.25553 + 4 ALA 3 ALA 6 -0.50919 + 5 ALA 4 ALA 6 -1.38083 + 6 ALA 4 ALA 7 -0.37046 + 7 ALA 5 ALA 7 -0.95039 + 8 ALA 5 ALA 8 -0.51002 + 9 ALA 6 ALA 8 -1.43035 + 10 ALA 6 ALA 9 -0.45536 + 11 ALA 7 ALA 9 -0.99468 + 12 ALA 8 ALA 10 -0.75340 + 13 ALA 18 ALA 20 -0.57242 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.16713 + 2 ALA 2 ALA 5 -0.32734 + 3 ALA 3 ALA 5 -1.25553 + 4 ALA 3 ALA 6 -0.50919 + 5 ALA 4 ALA 6 -1.38083 + 6 ALA 4 ALA 7 -0.37046 + 7 ALA 5 ALA 7 -0.95039 + 8 ALA 5 ALA 8 -0.51002 + 9 ALA 6 ALA 8 -1.43035 + 10 ALA 6 ALA 9 -0.45536 + 11 ALA 7 ALA 9 -0.99468 + 12 ALA 8 ALA 10 -0.75340 + 13 ALA 18 ALA 20 -0.57242 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0290307562439 + VDW energy between peptide-group centers: -19.5912338948211 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.77183 + 2 ALA 2 ALA 5 -0.49002 + 3 ALA 3 ALA 5 -1.63553 + 4 ALA 3 ALA 6 -0.64113 + 5 ALA 4 ALA 6 -0.93866 + 6 ALA 4 ALA 7 -0.52755 + 7 ALA 5 ALA 7 -1.69962 + 8 ALA 5 ALA 8 -0.38030 + 9 ALA 6 ALA 8 -0.74365 + 10 ALA 6 ALA 9 -0.42215 + 11 ALA 7 ALA 9 -1.46482 + 12 ALA 8 ALA 10 -0.52399 + 13 ALA 16 ALA 18 -0.81077 + 14 ALA 16 ALA 19 -0.55367 + 15 ALA 17 ALA 19 -1.08133 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.77183 + 2 ALA 2 ALA 5 -0.49002 + 3 ALA 3 ALA 5 -1.63553 + 4 ALA 3 ALA 6 -0.64113 + 5 ALA 4 ALA 6 -0.93866 + 6 ALA 4 ALA 7 -0.52755 + 7 ALA 5 ALA 7 -1.69962 + 8 ALA 5 ALA 8 -0.38030 + 9 ALA 6 ALA 8 -0.74365 + 10 ALA 6 ALA 9 -0.42215 + 11 ALA 7 ALA 9 -1.46482 + 12 ALA 8 ALA 10 -0.52399 + 13 ALA 16 ALA 18 -0.81077 + 14 ALA 16 ALA 19 -0.55367 + 15 ALA 17 ALA 19 -1.08133 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 9 ALA 11 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.7874878609583 + VDW energy between peptide-group centers: -18.6130362702647 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.22308 + 2 ALA 2 ALA 5 -0.56882 + 3 ALA 3 ALA 5 -1.37627 + 4 ALA 3 ALA 6 -0.70475 + 5 ALA 4 ALA 6 -1.32149 + 6 ALA 4 ALA 7 -0.67403 + 7 ALA 5 ALA 7 -1.29371 + 8 ALA 5 ALA 8 -0.87154 + 9 ALA 6 ALA 8 -1.58583 + 10 ALA 6 ALA 9 -0.98753 + 11 ALA 7 ALA 9 -1.43207 + 12 ALA 7 ALA 10 -0.48950 + 13 ALA 8 ALA 10 -0.95816 + 14 ALA 16 ALA 18 -0.90385 + 15 ALA 16 ALA 19 -0.37255 + 16 ALA 17 ALA 19 -1.34437 + 17 ALA 18 ALA 20 -0.52747 + 18 ALA 19 ALA 21 -0.66178 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.22308 + 2 ALA 2 ALA 5 -0.56882 + 3 ALA 3 ALA 5 -1.37627 + 4 ALA 3 ALA 6 -0.70475 + 5 ALA 4 ALA 6 -1.32149 + 6 ALA 4 ALA 7 -0.67403 + 7 ALA 5 ALA 7 -1.29371 + 8 ALA 5 ALA 8 -0.87154 + 9 ALA 6 ALA 8 -1.58583 + 10 ALA 6 ALA 9 -0.98753 + 11 ALA 7 ALA 9 -1.43207 + 12 ALA 7 ALA 10 -0.48950 + 13 ALA 8 ALA 10 -0.95816 + 14 ALA 16 ALA 18 -0.90385 + 15 ALA 16 ALA 19 -0.37255 + 16 ALA 17 ALA 19 -1.34437 + 17 ALA 18 ALA 20 -0.52747 + 18 ALA 19 ALA 21 -0.66178 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1349244434177 + VDW energy between peptide-group centers: -18.7532843659297 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73585 + 2 ALA 3 ALA 5 -1.30339 + 3 ALA 3 ALA 6 -0.45549 + 4 ALA 4 ALA 6 -1.25651 + 5 ALA 4 ALA 7 -0.68412 + 6 ALA 5 ALA 7 -1.63698 + 7 ALA 5 ALA 8 -0.60014 + 8 ALA 6 ALA 8 -1.02683 + 9 ALA 6 ALA 9 -0.54368 + 10 ALA 7 ALA 9 -1.31905 + 11 ALA 8 ALA 10 -0.57438 + 12 ALA 16 ALA 18 -0.57661 + 13 ALA 17 ALA 19 -0.67937 + 14 ALA 18 ALA 20 -0.60903 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73585 + 2 ALA 3 ALA 5 -1.30339 + 3 ALA 3 ALA 6 -0.45549 + 4 ALA 4 ALA 6 -1.25651 + 5 ALA 4 ALA 7 -0.68412 + 6 ALA 5 ALA 7 -1.63698 + 7 ALA 5 ALA 8 -0.60014 + 8 ALA 6 ALA 8 -1.02683 + 9 ALA 6 ALA 9 -0.54368 + 10 ALA 7 ALA 9 -1.31905 + 11 ALA 8 ALA 10 -0.57438 + 12 ALA 16 ALA 18 -0.57661 + 13 ALA 17 ALA 19 -0.67937 + 14 ALA 18 ALA 20 -0.60903 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8818425416878 + VDW energy between peptide-group centers: -17.6151265368659 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91117 + 2 ALA 3 ALA 5 -1.35971 + 3 ALA 3 ALA 6 -0.46338 + 4 ALA 4 ALA 6 -1.15179 + 5 ALA 4 ALA 7 -0.49189 + 6 ALA 5 ALA 7 -1.37892 + 7 ALA 5 ALA 8 -0.53944 + 8 ALA 6 ALA 8 -1.27435 + 9 ALA 6 ALA 9 -0.32292 + 10 ALA 7 ALA 9 -1.03144 + 11 ALA 8 ALA 10 -0.61756 + 12 ALA 17 ALA 19 -0.81217 + 13 ALA 18 ALA 20 -1.08154 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91117 + 2 ALA 3 ALA 5 -1.35971 + 3 ALA 3 ALA 6 -0.46338 + 4 ALA 4 ALA 6 -1.15179 + 5 ALA 4 ALA 7 -0.49189 + 6 ALA 5 ALA 7 -1.37892 + 7 ALA 5 ALA 8 -0.53944 + 8 ALA 6 ALA 8 -1.27435 + 9 ALA 6 ALA 9 -0.32292 + 10 ALA 7 ALA 9 -1.03144 + 11 ALA 8 ALA 10 -0.61756 + 12 ALA 17 ALA 19 -0.81217 + 13 ALA 18 ALA 20 -1.08154 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8444329582519 + VDW energy between peptide-group centers: -21.4402555974275 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86705 + 2 ALA 2 ALA 5 -0.32639 + 3 ALA 3 ALA 5 -1.16155 + 4 ALA 3 ALA 6 -0.63849 + 5 ALA 4 ALA 6 -1.19396 + 6 ALA 4 ALA 7 -0.61138 + 7 ALA 5 ALA 7 -1.08824 + 8 ALA 5 ALA 8 -0.49232 + 9 ALA 6 ALA 8 -1.08259 + 10 ALA 7 ALA 9 -0.69573 + 11 ALA 8 ALA 10 -0.70190 + 12 ALA 17 ALA 19 -1.21248 + 13 ALA 18 ALA 20 -0.85286 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86705 + 2 ALA 2 ALA 5 -0.32639 + 3 ALA 3 ALA 5 -1.16155 + 4 ALA 3 ALA 6 -0.63849 + 5 ALA 4 ALA 6 -1.19396 + 6 ALA 4 ALA 7 -0.61138 + 7 ALA 5 ALA 7 -1.08824 + 8 ALA 5 ALA 8 -0.49232 + 9 ALA 6 ALA 8 -1.08259 + 10 ALA 7 ALA 9 -0.69573 + 11 ALA 8 ALA 10 -0.70190 + 12 ALA 17 ALA 19 -1.21248 + 13 ALA 18 ALA 20 -0.85286 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 16 ALA 20 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0323769485869 + VDW energy between peptide-group centers: -19.6438507742776 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70142 + 2 ALA 3 ALA 5 -1.08667 + 3 ALA 3 ALA 6 -0.50442 + 4 ALA 4 ALA 6 -1.25239 + 5 ALA 4 ALA 7 -0.67342 + 6 ALA 5 ALA 7 -1.46940 + 7 ALA 5 ALA 8 -0.93047 + 8 ALA 6 ALA 8 -1.40740 + 9 ALA 6 ALA 9 -0.58154 + 10 ALA 7 ALA 9 -1.14870 + 11 ALA 8 ALA 10 -0.75489 + 12 ALA 16 ALA 18 -0.57694 + 13 ALA 16 ALA 19 -0.36779 + 14 ALA 17 ALA 19 -1.68419 + 15 ALA 17 ALA 20 -0.72034 + 16 ALA 18 ALA 20 -0.97261 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70142 + 2 ALA 3 ALA 5 -1.08667 + 3 ALA 3 ALA 6 -0.50442 + 4 ALA 4 ALA 6 -1.25239 + 5 ALA 4 ALA 7 -0.67342 + 6 ALA 5 ALA 7 -1.46940 + 7 ALA 5 ALA 8 -0.93047 + 8 ALA 6 ALA 8 -1.40740 + 9 ALA 6 ALA 9 -0.58154 + 10 ALA 7 ALA 9 -1.14870 + 11 ALA 8 ALA 10 -0.75489 + 12 ALA 16 ALA 18 -0.57694 + 13 ALA 16 ALA 19 -0.36779 + 14 ALA 17 ALA 19 -1.68419 + 15 ALA 17 ALA 20 -0.72034 + 16 ALA 18 ALA 20 -0.97261 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8605306565069 + VDW energy between peptide-group centers: -15.9005161342853 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75550 + 2 ALA 2 ALA 5 -0.33035 + 3 ALA 3 ALA 5 -1.69218 + 4 ALA 3 ALA 6 -0.63172 + 5 ALA 4 ALA 6 -1.50761 + 6 ALA 4 ALA 7 -0.51595 + 7 ALA 5 ALA 7 -1.42932 + 8 ALA 5 ALA 8 -0.53934 + 9 ALA 6 ALA 8 -1.22586 + 10 ALA 6 ALA 9 -0.66344 + 11 ALA 7 ALA 9 -1.38471 + 12 ALA 16 ALA 18 -0.53951 + 13 ALA 17 ALA 19 -1.55700 + 14 ALA 17 ALA 20 -0.62571 + 15 ALA 18 ALA 20 -1.16092 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75550 + 2 ALA 2 ALA 5 -0.33035 + 3 ALA 3 ALA 5 -1.69218 + 4 ALA 3 ALA 6 -0.63172 + 5 ALA 4 ALA 6 -1.50761 + 6 ALA 4 ALA 7 -0.51595 + 7 ALA 5 ALA 7 -1.42932 + 8 ALA 5 ALA 8 -0.53934 + 9 ALA 6 ALA 8 -1.22586 + 10 ALA 6 ALA 9 -0.66344 + 11 ALA 7 ALA 9 -1.38471 + 12 ALA 16 ALA 18 -0.53951 + 13 ALA 17 ALA 19 -1.55700 + 14 ALA 17 ALA 20 -0.62571 + 15 ALA 18 ALA 20 -1.16092 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 D 12 ALA 14 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4376780991738 + VDW energy between peptide-group centers: -19.7983048320373 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.72061 + 2 ALA 3 ALA 6 -0.79605 + 3 ALA 4 ALA 6 -1.23037 + 4 ALA 5 ALA 7 -1.02657 + 5 ALA 5 ALA 8 -0.38505 + 6 ALA 6 ALA 8 -1.28587 + 7 ALA 6 ALA 9 -0.39249 + 8 ALA 7 ALA 9 -0.84562 + 9 ALA 15 ALA 18 -0.31107 + 10 ALA 16 ALA 18 -0.55895 + 11 ALA 17 ALA 19 -1.30165 + 12 ALA 17 ALA 20 -0.30321 + 13 ALA 18 ALA 20 -0.87427 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.72061 + 2 ALA 3 ALA 6 -0.79605 + 3 ALA 4 ALA 6 -1.23037 + 4 ALA 5 ALA 7 -1.02657 + 5 ALA 5 ALA 8 -0.38505 + 6 ALA 6 ALA 8 -1.28587 + 7 ALA 6 ALA 9 -0.39249 + 8 ALA 7 ALA 9 -0.84562 + 9 ALA 15 ALA 18 -0.31107 + 10 ALA 16 ALA 18 -0.55895 + 11 ALA 17 ALA 19 -1.30165 + 12 ALA 17 ALA 20 -0.30321 + 13 ALA 18 ALA 20 -0.87427 + UNRES seq: +Velocities reset to random values, time 4737.80 +Momenta zeroed out, time 4737.80 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 14 ALA 19 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.8983447414026 + VDW energy between peptide-group centers: -22.5837933521708 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75349 + 2 ALA 3 ALA 5 -1.19311 + 3 ALA 3 ALA 6 -0.60104 + 4 ALA 4 ALA 6 -1.22860 + 5 ALA 5 ALA 7 -0.76139 + 6 ALA 5 ALA 8 -0.52185 + 7 ALA 6 ALA 8 -1.95794 + 8 ALA 6 ALA 9 -0.41979 + 9 ALA 7 ALA 9 -0.72881 + 10 ALA 14 ALA 18 -0.34619 + 11 ALA 15 ALA 18 -0.54801 + 12 ALA 16 ALA 18 -0.67315 + 13 ALA 16 ALA 19 -0.30255 + 14 ALA 17 ALA 19 -1.43101 + 15 ALA 18 ALA 20 -0.67914 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75349 + 2 ALA 3 ALA 5 -1.19311 + 3 ALA 3 ALA 6 -0.60104 + 4 ALA 4 ALA 6 -1.22860 + 5 ALA 5 ALA 7 -0.76139 + 6 ALA 5 ALA 8 -0.52185 + 7 ALA 6 ALA 8 -1.95794 + 8 ALA 6 ALA 9 -0.41979 + 9 ALA 7 ALA 9 -0.72881 + 10 ALA 15 ALA 18 -0.54801 + 11 ALA 16 ALA 18 -0.67315 + 12 ALA 16 ALA 19 -0.30255 + 13 ALA 17 ALA 19 -1.43101 + 14 ALA 18 ALA 20 -0.67914 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -20.1252825829729 + VDW energy between peptide-group centers: -21.5221896247612 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.26595 + 2 ALA 2 ALA 5 -0.46563 + 3 ALA 3 ALA 5 -1.37522 + 4 ALA 3 ALA 6 -0.37444 + 5 ALA 4 ALA 6 -1.17592 + 6 ALA 4 ALA 7 -0.59845 + 7 ALA 5 ALA 7 -1.77180 + 8 ALA 5 ALA 8 -0.98748 + 9 ALA 6 ALA 8 -1.41715 + 10 ALA 6 ALA 9 -1.01385 + 11 ALA 7 ALA 9 -1.35482 + 12 ALA 13 ALA 15 -0.76869 + 13 ALA 14 ALA 18 -0.30001 + 14 ALA 15 ALA 17 -0.54833 + 15 ALA 15 ALA 18 -0.39750 + 16 ALA 17 ALA 19 -1.70046 + 17 ALA 17 ALA 20 -0.36534 + 18 ALA 18 ALA 20 -0.54910 + 19 ALA 19 ALA 21 -0.56867 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.26595 + 2 ALA 2 ALA 5 -0.46563 + 3 ALA 3 ALA 5 -1.37522 + 4 ALA 3 ALA 6 -0.37444 + 5 ALA 4 ALA 6 -1.17592 + 6 ALA 4 ALA 7 -0.59845 + 7 ALA 5 ALA 7 -1.77180 + 8 ALA 5 ALA 8 -0.98748 + 9 ALA 6 ALA 8 -1.41715 + 10 ALA 6 ALA 9 -1.01385 + 11 ALA 7 ALA 9 -1.35482 + 12 ALA 13 ALA 15 -0.76869 + 13 ALA 14 ALA 18 -0.30001 + 14 ALA 15 ALA 17 -0.54833 + 15 ALA 15 ALA 18 -0.39750 + 16 ALA 17 ALA 19 -1.70046 + 17 ALA 17 ALA 20 -0.36534 + 18 ALA 18 ALA 20 -0.54910 + 19 ALA 19 ALA 21 -0.56867 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 14 ALA 19 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5556666846861 + VDW energy between peptide-group centers: -26.0127412188254 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86910 + 2 ALA 2 ALA 5 -0.52479 + 3 ALA 3 ALA 5 -1.17026 + 4 ALA 3 ALA 6 -0.39793 + 5 ALA 4 ALA 6 -0.73492 + 6 ALA 4 ALA 7 -0.38715 + 7 ALA 5 ALA 7 -1.39140 + 8 ALA 5 ALA 8 -0.61465 + 9 ALA 6 ALA 8 -1.12546 + 10 ALA 7 ALA 9 -0.81505 + 11 ALA 8 ALA 10 -0.93307 + 12 ALA 14 ALA 18 -0.37152 + 13 ALA 15 ALA 17 -0.60940 + 14 ALA 15 ALA 18 -0.33269 + 15 ALA 17 ALA 19 -1.25312 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86910 + 2 ALA 2 ALA 5 -0.52479 + 3 ALA 3 ALA 5 -1.17026 + 4 ALA 3 ALA 6 -0.39793 + 5 ALA 4 ALA 6 -0.73492 + 6 ALA 4 ALA 7 -0.38715 + 7 ALA 5 ALA 7 -1.39140 + 8 ALA 5 ALA 8 -0.61465 + 9 ALA 6 ALA 8 -1.12546 + 10 ALA 7 ALA 9 -0.81505 + 11 ALA 8 ALA 10 -0.93307 + 12 ALA 14 ALA 18 -0.37152 + 13 ALA 15 ALA 17 -0.60940 + 14 ALA 17 ALA 19 -1.25312 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.1085554941557 + VDW energy between peptide-group centers: -24.2435321736902 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.37120 + 2 ALA 2 ALA 5 -0.68170 + 3 ALA 3 ALA 5 -1.19138 + 4 ALA 3 ALA 6 -0.53664 + 5 ALA 4 ALA 6 -1.22322 + 6 ALA 4 ALA 7 -0.65164 + 7 ALA 5 ALA 7 -1.22880 + 8 ALA 5 ALA 8 -0.85355 + 9 ALA 6 ALA 8 -1.62609 + 10 ALA 6 ALA 9 -0.31595 + 11 ALA 7 ALA 9 -0.77103 + 12 ALA 8 ALA 10 -1.12422 + 13 ALA 14 ALA 18 -0.62214 + 14 ALA 15 ALA 17 -1.02441 + 15 ALA 15 ALA 18 -0.61159 + 16 ALA 17 ALA 19 -1.16798 + 17 ALA 19 ALA 21 -0.60121 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.37120 + 2 ALA 2 ALA 5 -0.68170 + 3 ALA 3 ALA 5 -1.19138 + 4 ALA 3 ALA 6 -0.53664 + 5 ALA 4 ALA 6 -1.22322 + 6 ALA 4 ALA 7 -0.65164 + 7 ALA 5 ALA 7 -1.22880 + 8 ALA 5 ALA 8 -0.85355 + 9 ALA 6 ALA 8 -1.62609 + 10 ALA 6 ALA 9 -0.31595 + 11 ALA 7 ALA 9 -0.77103 + 12 ALA 8 ALA 10 -1.12422 + 13 ALA 14 ALA 18 -0.62214 + 14 ALA 15 ALA 17 -1.02441 + 15 ALA 17 ALA 19 -1.16798 + 16 ALA 19 ALA 21 -0.60121 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.5077281658921 + VDW energy between peptide-group centers: -23.1007793596767 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.90677 + 2 ALA 3 ALA 5 -0.80262 + 3 ALA 4 ALA 6 -0.82886 + 4 ALA 4 ALA 7 -0.43770 + 5 ALA 5 ALA 7 -1.40032 + 6 ALA 5 ALA 8 -0.57005 + 7 ALA 6 ALA 8 -1.02699 + 8 ALA 6 ALA 9 -0.47209 + 9 ALA 7 ALA 9 -1.50310 + 10 ALA 7 ALA 10 -0.36124 + 11 ALA 8 ALA 10 -0.84800 + 12 ALA 14 ALA 18 -0.44052 + 13 ALA 15 ALA 17 -0.89033 + 14 ALA 17 ALA 19 -1.47843 + 15 ALA 18 ALA 20 -0.71483 + 16 ALA 19 ALA 21 -0.83207 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.90677 + 2 ALA 3 ALA 5 -0.80262 + 3 ALA 4 ALA 6 -0.82886 + 4 ALA 4 ALA 7 -0.43770 + 5 ALA 5 ALA 7 -1.40032 + 6 ALA 5 ALA 8 -0.57005 + 7 ALA 6 ALA 8 -1.02699 + 8 ALA 6 ALA 9 -0.47209 + 9 ALA 7 ALA 9 -1.50310 + 10 ALA 7 ALA 10 -0.36124 + 11 ALA 8 ALA 10 -0.84800 + 12 ALA 14 ALA 18 -0.44052 + 13 ALA 15 ALA 17 -0.89033 + 14 ALA 17 ALA 19 -1.47843 + 15 ALA 18 ALA 20 -0.71483 + 16 ALA 19 ALA 21 -0.83207 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.7894599505809 + VDW energy between peptide-group centers: -23.4804366045656 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76260 + 2 ALA 3 ALA 5 -1.16600 + 3 ALA 4 ALA 6 -0.90021 + 4 ALA 4 ALA 7 -0.36751 + 5 ALA 5 ALA 7 -1.31268 + 6 ALA 5 ALA 8 -0.49469 + 7 ALA 6 ALA 8 -1.08913 + 8 ALA 6 ALA 9 -0.71825 + 9 ALA 7 ALA 9 -1.56086 + 10 ALA 8 ALA 10 -0.51708 + 11 ALA 14 ALA 18 -0.40151 + 12 ALA 17 ALA 19 -0.62117 + 13 ALA 18 ALA 20 -1.35105 + 14 ALA 19 ALA 21 -0.60153 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76260 + 2 ALA 3 ALA 5 -1.16600 + 3 ALA 4 ALA 6 -0.90021 + 4 ALA 4 ALA 7 -0.36751 + 5 ALA 5 ALA 7 -1.31268 + 6 ALA 5 ALA 8 -0.49469 + 7 ALA 6 ALA 8 -1.08913 + 8 ALA 6 ALA 9 -0.71825 + 9 ALA 7 ALA 9 -1.56086 + 10 ALA 8 ALA 10 -0.51708 + 11 ALA 14 ALA 18 -0.40151 + 12 ALA 17 ALA 19 -0.62117 + 13 ALA 18 ALA 20 -1.35105 + 14 ALA 19 ALA 21 -0.60153 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.7485644334237 + VDW energy between peptide-group centers: -24.1892181267036 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72500 + 2 ALA 2 ALA 5 -0.34177 + 3 ALA 3 ALA 5 -1.56969 + 4 ALA 3 ALA 6 -0.65108 + 5 ALA 4 ALA 6 -1.14034 + 6 ALA 4 ALA 7 -0.43391 + 7 ALA 5 ALA 7 -1.28700 + 8 ALA 5 ALA 8 -0.61572 + 9 ALA 6 ALA 8 -1.24338 + 10 ALA 6 ALA 9 -0.49423 + 11 ALA 7 ALA 9 -1.02898 + 12 ALA 8 ALA 10 -0.84471 + 13 ALA 14 ALA 18 -0.36922 + 14 ALA 15 ALA 17 -0.54791 + 15 ALA 15 ALA 18 -0.30217 + 16 ALA 17 ALA 19 -1.45668 + 17 ALA 17 ALA 20 -0.52301 + 18 ALA 18 ALA 20 -0.85756 + 19 ALA 19 ALA 21 -0.79347 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72500 + 2 ALA 2 ALA 5 -0.34177 + 3 ALA 3 ALA 5 -1.56969 + 4 ALA 3 ALA 6 -0.65108 + 5 ALA 4 ALA 6 -1.14034 + 6 ALA 4 ALA 7 -0.43391 + 7 ALA 5 ALA 7 -1.28700 + 8 ALA 5 ALA 8 -0.61572 + 9 ALA 6 ALA 8 -1.24338 + 10 ALA 6 ALA 9 -0.49423 + 11 ALA 7 ALA 9 -1.02898 + 12 ALA 8 ALA 10 -0.84471 + 13 ALA 14 ALA 18 -0.36922 + 14 ALA 15 ALA 17 -0.54791 + 15 ALA 17 ALA 19 -1.45668 + 16 ALA 17 ALA 20 -0.52301 + 17 ALA 18 ALA 20 -0.85756 + 18 ALA 19 ALA 21 -0.79347 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4041464633012 + VDW energy between peptide-group centers: -23.3904276550453 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74410 + 2 ALA 2 ALA 5 -0.33288 + 3 ALA 3 ALA 5 -1.41558 + 4 ALA 3 ALA 6 -0.72544 + 5 ALA 4 ALA 6 -1.14999 + 6 ALA 4 ALA 7 -0.64137 + 7 ALA 5 ALA 7 -1.20581 + 8 ALA 5 ALA 8 -0.58788 + 9 ALA 6 ALA 8 -1.18449 + 10 ALA 6 ALA 9 -0.60037 + 11 ALA 7 ALA 9 -1.42548 + 12 ALA 8 ALA 10 -0.71071 + 13 ALA 17 ALA 19 -0.88680 + 14 ALA 17 ALA 20 -0.54543 + 15 ALA 18 ALA 20 -1.54381 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74410 + 2 ALA 2 ALA 5 -0.33288 + 3 ALA 3 ALA 5 -1.41558 + 4 ALA 3 ALA 6 -0.72544 + 5 ALA 4 ALA 6 -1.14999 + 6 ALA 4 ALA 7 -0.64137 + 7 ALA 5 ALA 7 -1.20581 + 8 ALA 5 ALA 8 -0.58788 + 9 ALA 6 ALA 8 -1.18449 + 10 ALA 6 ALA 9 -0.60037 + 11 ALA 7 ALA 9 -1.42548 + 12 ALA 8 ALA 10 -0.71071 + 13 ALA 17 ALA 19 -0.88680 + 14 ALA 17 ALA 20 -0.54543 + 15 ALA 18 ALA 20 -1.54381 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.3946216141504 + VDW energy between peptide-group centers: -23.9231470599949 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58072 + 2 ALA 3 ALA 5 -0.97130 + 3 ALA 3 ALA 6 -0.40607 + 4 ALA 4 ALA 6 -1.27093 + 5 ALA 4 ALA 7 -0.57982 + 6 ALA 5 ALA 7 -1.23896 + 7 ALA 5 ALA 8 -0.60050 + 8 ALA 6 ALA 8 -1.29865 + 9 ALA 6 ALA 9 -0.62487 + 10 ALA 7 ALA 9 -1.08804 + 11 ALA 7 ALA 10 -0.35854 + 12 ALA 8 ALA 10 -0.80162 + 13 ALA 14 ALA 18 -0.54856 + 14 ALA 15 ALA 17 -0.86849 + 15 ALA 15 ALA 18 -0.34439 + 16 ALA 17 ALA 19 -0.93353 + 17 ALA 18 ALA 20 -0.59500 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58072 + 2 ALA 3 ALA 5 -0.97130 + 3 ALA 3 ALA 6 -0.40607 + 4 ALA 4 ALA 6 -1.27093 + 5 ALA 4 ALA 7 -0.57982 + 6 ALA 5 ALA 7 -1.23896 + 7 ALA 5 ALA 8 -0.60050 + 8 ALA 6 ALA 8 -1.29865 + 9 ALA 6 ALA 9 -0.62487 + 10 ALA 7 ALA 9 -1.08804 + 11 ALA 7 ALA 10 -0.35854 + 12 ALA 8 ALA 10 -0.80162 + 13 ALA 14 ALA 18 -0.54856 + 14 ALA 15 ALA 17 -0.86849 + 15 ALA 17 ALA 19 -0.93353 + 16 ALA 18 ALA 20 -0.59500 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 10 D 12 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 17 ALA 19 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1298571684528 + VDW energy between peptide-group centers: -18.9403428438921 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67703 + 2 ALA 3 ALA 5 -1.27541 + 3 ALA 3 ALA 6 -0.52308 + 4 ALA 4 ALA 6 -1.28770 + 5 ALA 4 ALA 7 -0.61750 + 6 ALA 5 ALA 7 -1.47404 + 7 ALA 5 ALA 8 -0.73000 + 8 ALA 6 ALA 8 -1.44383 + 9 ALA 6 ALA 9 -0.51299 + 10 ALA 7 ALA 9 -1.18997 + 11 ALA 7 ALA 10 -0.56588 + 12 ALA 8 ALA 10 -1.29973 + 13 ALA 17 ALA 19 -0.81899 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67703 + 2 ALA 3 ALA 5 -1.27541 + 3 ALA 3 ALA 6 -0.52308 + 4 ALA 4 ALA 6 -1.28770 + 5 ALA 4 ALA 7 -0.61750 + 6 ALA 5 ALA 7 -1.47404 + 7 ALA 5 ALA 8 -0.73000 + 8 ALA 6 ALA 8 -1.44383 + 9 ALA 6 ALA 9 -0.51299 + 10 ALA 7 ALA 9 -1.18997 + 11 ALA 7 ALA 10 -0.56588 + 12 ALA 8 ALA 10 -1.29973 + 13 ALA 17 ALA 19 -0.81899 +Helix 1 2 11 + UNRES seq: + helix 3 12 +Velocities reset to random values, time 4833.23 +Momenta zeroed out, time 4833.23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4312967246259 + VDW energy between peptide-group centers: -21.0233548399020 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16504 + 2 ALA 3 ALA 6 -0.63721 + 3 ALA 4 ALA 6 -1.20864 + 4 ALA 4 ALA 7 -0.74876 + 5 ALA 5 ALA 7 -1.34981 + 6 ALA 5 ALA 8 -0.57997 + 7 ALA 6 ALA 8 -1.15723 + 8 ALA 6 ALA 9 -0.42909 + 9 ALA 7 ALA 9 -1.14011 + 10 ALA 7 ALA 10 -0.36134 + 11 ALA 8 ALA 10 -1.04926 + 12 ALA 16 ALA 18 -0.72592 + 13 ALA 17 ALA 19 -1.12647 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16504 + 2 ALA 3 ALA 6 -0.63721 + 3 ALA 4 ALA 6 -1.20864 + 4 ALA 4 ALA 7 -0.74876 + 5 ALA 5 ALA 7 -1.34981 + 6 ALA 5 ALA 8 -0.57997 + 7 ALA 6 ALA 8 -1.15723 + 8 ALA 6 ALA 9 -0.42909 + 9 ALA 7 ALA 9 -1.14011 + 10 ALA 7 ALA 10 -0.36134 + 11 ALA 8 ALA 10 -1.04926 + 12 ALA 16 ALA 18 -0.72592 + 13 ALA 17 ALA 19 -1.12647 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 8 ALA 13 + 21 ALA 9 ALA 11 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 17 + 27 ALA 14 ALA 18 + 28 ALA 14 ALA 19 + 29 ALA 15 ALA 17 + 30 ALA 15 ALA 18 + 31 ALA 15 ALA 19 + 32 ALA 16 ALA 18 + 33 ALA 16 ALA 19 + 34 ALA 17 ALA 19 + 35 ALA 17 ALA 20 + 36 ALA 18 ALA 20 + 37 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6419249722994 + VDW energy between peptide-group centers: -23.7830143519808 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24101 + 2 ALA 3 ALA 6 -0.40680 + 3 ALA 4 ALA 6 -1.06262 + 4 ALA 4 ALA 7 -0.53169 + 5 ALA 5 ALA 7 -1.42492 + 6 ALA 5 ALA 8 -0.84837 + 7 ALA 6 ALA 8 -1.40128 + 8 ALA 6 ALA 9 -0.69152 + 9 ALA 7 ALA 9 -1.26515 + 10 ALA 7 ALA 10 -0.40619 + 11 ALA 8 ALA 10 -0.99782 + 12 ALA 14 ALA 18 -0.30174 + 13 ALA 15 ALA 17 -0.52754 + 14 ALA 15 ALA 18 -0.41966 + 15 ALA 16 ALA 18 -0.54537 + 16 ALA 17 ALA 19 -1.37285 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24101 + 2 ALA 3 ALA 6 -0.40680 + 3 ALA 4 ALA 6 -1.06262 + 4 ALA 4 ALA 7 -0.53169 + 5 ALA 5 ALA 7 -1.42492 + 6 ALA 5 ALA 8 -0.84837 + 7 ALA 6 ALA 8 -1.40128 + 8 ALA 6 ALA 9 -0.69152 + 9 ALA 7 ALA 9 -1.26515 + 10 ALA 7 ALA 10 -0.40619 + 11 ALA 8 ALA 10 -0.99782 + 12 ALA 14 ALA 18 -0.30174 + 13 ALA 15 ALA 17 -0.52754 + 14 ALA 15 ALA 18 -0.41966 + 15 ALA 16 ALA 18 -0.54537 + 16 ALA 17 ALA 19 -1.37285 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 7 D 12 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 14 ALA 19 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 15 ALA 19 + 30 ALA 16 ALA 18 + 31 ALA 16 ALA 19 + 32 ALA 17 ALA 19 + 33 ALA 17 ALA 20 + 34 ALA 18 ALA 20 + 35 ALA 18 ALA 21 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.4491856271074 + VDW energy between peptide-group centers: -24.6363845890047 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.35981 + 2 ALA 4 ALA 6 -0.81958 + 3 ALA 5 ALA 7 -1.36113 + 4 ALA 5 ALA 8 -0.37176 + 5 ALA 6 ALA 8 -0.95305 + 6 ALA 6 ALA 9 -0.48790 + 7 ALA 7 ALA 9 -1.48023 + 8 ALA 7 ALA 10 -0.32838 + 9 ALA 8 ALA 10 -0.64462 + 10 ALA 8 ALA 13 -0.34662 + 11 ALA 13 ALA 15 -0.64756 + 12 ALA 14 ALA 18 -0.69463 + 13 ALA 15 ALA 17 -0.75575 + 14 ALA 15 ALA 18 -0.52122 + 15 ALA 17 ALA 19 -1.74588 + 16 ALA 17 ALA 20 -0.75046 + 17 ALA 18 ALA 20 -1.05979 + 18 ALA 18 ALA 21 -0.31591 + 19 ALA 19 ALA 21 -1.29146 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.35981 + 2 ALA 4 ALA 6 -0.81958 + 3 ALA 5 ALA 7 -1.36113 + 4 ALA 5 ALA 8 -0.37176 + 5 ALA 6 ALA 8 -0.95305 + 6 ALA 6 ALA 9 -0.48790 + 7 ALA 7 ALA 9 -1.48023 + 8 ALA 7 ALA 10 -0.32838 + 9 ALA 8 ALA 10 -0.64462 + 10 ALA 8 ALA 13 -0.34662 + 11 ALA 13 ALA 15 -0.64756 + 12 ALA 14 ALA 18 -0.69463 + 13 ALA 15 ALA 17 -0.75575 + 14 ALA 17 ALA 19 -1.74588 + 15 ALA 17 ALA 20 -0.75046 + 16 ALA 18 ALA 20 -1.05979 + 17 ALA 18 ALA 21 -0.31591 + 18 ALA 19 ALA 21 -1.29146 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 7 D 12 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 13 ALA 16 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 17 ALA 21 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.7788145491654 + VDW energy between peptide-group centers: -25.1390576941838 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61962 + 2 ALA 3 ALA 5 -1.24163 + 3 ALA 3 ALA 6 -0.71174 + 4 ALA 4 ALA 6 -1.36255 + 5 ALA 4 ALA 7 -0.36750 + 6 ALA 5 ALA 7 -0.84659 + 7 ALA 5 ALA 8 -0.33827 + 8 ALA 6 ALA 8 -1.59841 + 9 ALA 6 ALA 9 -0.40271 + 10 ALA 7 ALA 9 -0.97034 + 11 ALA 8 ALA 10 -0.72960 + 12 ALA 13 ALA 15 -1.16549 + 13 ALA 14 ALA 17 -0.38838 + 14 ALA 14 ALA 18 -0.43380 + 15 ALA 15 ALA 17 -0.76177 + 16 ALA 17 ALA 19 -1.05749 + 17 ALA 17 ALA 20 -0.36653 + 18 ALA 18 ALA 20 -0.95072 + 19 ALA 18 ALA 21 -0.41928 + 20 ALA 19 ALA 21 -0.51664 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61962 + 2 ALA 3 ALA 5 -1.24163 + 3 ALA 3 ALA 6 -0.71174 + 4 ALA 4 ALA 6 -1.36255 + 5 ALA 4 ALA 7 -0.36750 + 6 ALA 5 ALA 7 -0.84659 + 7 ALA 5 ALA 8 -0.33827 + 8 ALA 6 ALA 8 -1.59841 + 9 ALA 6 ALA 9 -0.40271 + 10 ALA 7 ALA 9 -0.97034 + 11 ALA 8 ALA 10 -0.72960 + 12 ALA 13 ALA 15 -1.16549 + 13 ALA 14 ALA 18 -0.43380 + 14 ALA 15 ALA 17 -0.76177 + 15 ALA 17 ALA 19 -1.05749 + 16 ALA 17 ALA 20 -0.36653 + 17 ALA 18 ALA 20 -0.95072 + 18 ALA 18 ALA 21 -0.41928 + 19 ALA 19 ALA 21 -0.51664 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.4229007672656 + VDW energy between peptide-group centers: -25.2912447584827 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53278 + 2 ALA 3 ALA 5 -1.27108 + 3 ALA 3 ALA 6 -0.61814 + 4 ALA 4 ALA 6 -1.12275 + 5 ALA 4 ALA 7 -0.59802 + 6 ALA 5 ALA 7 -1.40572 + 7 ALA 5 ALA 8 -0.77538 + 8 ALA 6 ALA 8 -1.48968 + 9 ALA 6 ALA 9 -0.42446 + 10 ALA 7 ALA 9 -0.94325 + 11 ALA 8 ALA 10 -0.96643 + 12 ALA 13 ALA 15 -0.71580 + 13 ALA 14 ALA 17 -0.37790 + 14 ALA 14 ALA 18 -0.59383 + 15 ALA 15 ALA 17 -0.86026 + 16 ALA 17 ALA 19 -0.98880 + 17 ALA 17 ALA 20 -0.47900 + 18 ALA 18 ALA 20 -1.26608 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53278 + 2 ALA 3 ALA 5 -1.27108 + 3 ALA 3 ALA 6 -0.61814 + 4 ALA 4 ALA 6 -1.12275 + 5 ALA 4 ALA 7 -0.59802 + 6 ALA 5 ALA 7 -1.40572 + 7 ALA 5 ALA 8 -0.77538 + 8 ALA 6 ALA 8 -1.48968 + 9 ALA 6 ALA 9 -0.42446 + 10 ALA 7 ALA 9 -0.94325 + 11 ALA 8 ALA 10 -0.96643 + 12 ALA 13 ALA 15 -0.71580 + 13 ALA 14 ALA 18 -0.59383 + 14 ALA 15 ALA 17 -0.86026 + 15 ALA 17 ALA 19 -0.98880 + 16 ALA 17 ALA 20 -0.47900 + 17 ALA 18 ALA 20 -1.26608 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 9 D 12 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.7407620346981 + VDW energy between peptide-group centers: -24.7761225632055 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67492 + 2 ALA 3 ALA 5 -0.93250 + 3 ALA 3 ALA 6 -0.36348 + 4 ALA 4 ALA 6 -1.39643 + 5 ALA 4 ALA 7 -0.76674 + 6 ALA 5 ALA 7 -1.34321 + 7 ALA 5 ALA 8 -0.67754 + 8 ALA 6 ALA 8 -1.26593 + 9 ALA 6 ALA 9 -0.66729 + 10 ALA 7 ALA 9 -1.36086 + 11 ALA 7 ALA 10 -0.49837 + 12 ALA 8 ALA 10 -0.97341 + 13 ALA 14 ALA 17 -0.36963 + 14 ALA 14 ALA 18 -0.55371 + 15 ALA 15 ALA 17 -0.80077 + 16 ALA 15 ALA 18 -0.32011 + 17 ALA 17 ALA 19 -1.14268 + 18 ALA 17 ALA 20 -0.37779 + 19 ALA 18 ALA 20 -1.19316 + 20 ALA 19 ALA 21 -0.67340 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67492 + 2 ALA 3 ALA 5 -0.93250 + 3 ALA 3 ALA 6 -0.36348 + 4 ALA 4 ALA 6 -1.39643 + 5 ALA 4 ALA 7 -0.76674 + 6 ALA 5 ALA 7 -1.34321 + 7 ALA 5 ALA 8 -0.67754 + 8 ALA 6 ALA 8 -1.26593 + 9 ALA 6 ALA 9 -0.66729 + 10 ALA 7 ALA 9 -1.36086 + 11 ALA 7 ALA 10 -0.49837 + 12 ALA 8 ALA 10 -0.97341 + 13 ALA 14 ALA 18 -0.55371 + 14 ALA 15 ALA 17 -0.80077 + 15 ALA 17 ALA 19 -1.14268 + 16 ALA 17 ALA 20 -0.37779 + 17 ALA 18 ALA 20 -1.19316 + 18 ALA 19 ALA 21 -0.67340 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.7478662133184 + VDW energy between peptide-group centers: -24.3796160925678 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74907 + 2 ALA 3 ALA 5 -0.64524 + 3 ALA 4 ALA 6 -1.46679 + 4 ALA 4 ALA 7 -0.54078 + 5 ALA 5 ALA 7 -1.18299 + 6 ALA 5 ALA 8 -0.38531 + 7 ALA 6 ALA 8 -1.21435 + 8 ALA 6 ALA 9 -0.49357 + 9 ALA 7 ALA 9 -1.20471 + 10 ALA 7 ALA 10 -0.35783 + 11 ALA 8 ALA 10 -0.88789 + 12 ALA 14 ALA 18 -0.42260 + 13 ALA 15 ALA 17 -0.55469 + 14 ALA 15 ALA 18 -0.40569 + 15 ALA 16 ALA 18 -0.51980 + 16 ALA 17 ALA 19 -0.79274 + 17 ALA 18 ALA 20 -0.92538 + 18 ALA 19 ALA 21 -0.60665 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74907 + 2 ALA 3 ALA 5 -0.64524 + 3 ALA 4 ALA 6 -1.46679 + 4 ALA 4 ALA 7 -0.54078 + 5 ALA 5 ALA 7 -1.18299 + 6 ALA 5 ALA 8 -0.38531 + 7 ALA 6 ALA 8 -1.21435 + 8 ALA 6 ALA 9 -0.49357 + 9 ALA 7 ALA 9 -1.20471 + 10 ALA 7 ALA 10 -0.35783 + 11 ALA 8 ALA 10 -0.88789 + 12 ALA 14 ALA 18 -0.42260 + 13 ALA 15 ALA 17 -0.55469 + 14 ALA 16 ALA 18 -0.51980 + 15 ALA 17 ALA 19 -0.79274 + 16 ALA 18 ALA 20 -0.92538 + 17 ALA 19 ALA 21 -0.60665 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4906883282850 + VDW energy between peptide-group centers: -26.9965718211012 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67291 + 2 ALA 3 ALA 5 -1.33014 + 3 ALA 3 ALA 6 -0.62344 + 4 ALA 4 ALA 6 -1.10510 + 5 ALA 4 ALA 7 -0.62147 + 6 ALA 5 ALA 7 -1.39985 + 7 ALA 5 ALA 8 -0.54725 + 8 ALA 6 ALA 8 -1.02512 + 9 ALA 7 ALA 9 -1.04958 + 10 ALA 8 ALA 10 -0.70188 + 11 ALA 13 ALA 15 -0.59048 + 12 ALA 14 ALA 17 -0.32912 + 13 ALA 14 ALA 18 -0.72161 + 14 ALA 15 ALA 17 -0.92762 + 15 ALA 15 ALA 18 -0.38281 + 16 ALA 17 ALA 19 -0.99833 + 17 ALA 18 ALA 20 -0.83636 + 18 ALA 19 ALA 21 -0.64485 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67291 + 2 ALA 3 ALA 5 -1.33014 + 3 ALA 3 ALA 6 -0.62344 + 4 ALA 4 ALA 6 -1.10510 + 5 ALA 4 ALA 7 -0.62147 + 6 ALA 5 ALA 7 -1.39985 + 7 ALA 5 ALA 8 -0.54725 + 8 ALA 6 ALA 8 -1.02512 + 9 ALA 7 ALA 9 -1.04958 + 10 ALA 8 ALA 10 -0.70188 + 11 ALA 13 ALA 15 -0.59048 + 12 ALA 14 ALA 18 -0.72161 + 13 ALA 15 ALA 17 -0.92762 + 14 ALA 17 ALA 19 -0.99833 + 15 ALA 18 ALA 20 -0.83636 + 16 ALA 19 ALA 21 -0.64485 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 16 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 13 ALA 16 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 14 ALA 19 + 28 ALA 15 ALA 17 + 29 ALA 15 ALA 18 + 30 ALA 16 ALA 18 + 31 ALA 16 ALA 19 + 32 ALA 17 ALA 19 + 33 ALA 17 ALA 20 + 34 ALA 18 ALA 20 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8296193406977 + VDW energy between peptide-group centers: -26.2073820235089 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73394 + 2 ALA 3 ALA 5 -1.37030 + 3 ALA 3 ALA 6 -0.86773 + 4 ALA 4 ALA 6 -1.58700 + 5 ALA 4 ALA 7 -0.54864 + 6 ALA 5 ALA 7 -1.02448 + 7 ALA 5 ALA 8 -0.57683 + 8 ALA 6 ALA 8 -1.43134 + 9 ALA 6 ALA 9 -0.43959 + 10 ALA 7 ALA 9 -0.85605 + 11 ALA 8 ALA 10 -0.59960 + 12 ALA 13 ALA 15 -1.25168 + 13 ALA 14 ALA 18 -0.40994 + 14 ALA 17 ALA 19 -0.86834 + 15 ALA 18 ALA 20 -0.83270 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73394 + 2 ALA 3 ALA 5 -1.37030 + 3 ALA 3 ALA 6 -0.86773 + 4 ALA 4 ALA 6 -1.58700 + 5 ALA 4 ALA 7 -0.54864 + 6 ALA 5 ALA 7 -1.02448 + 7 ALA 5 ALA 8 -0.57683 + 8 ALA 6 ALA 8 -1.43134 + 9 ALA 6 ALA 9 -0.43959 + 10 ALA 7 ALA 9 -0.85605 + 11 ALA 8 ALA 10 -0.59960 + 12 ALA 13 ALA 15 -1.25168 + 13 ALA 14 ALA 18 -0.40994 + 14 ALA 17 ALA 19 -0.86834 + 15 ALA 18 ALA 20 -0.83270 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3460807990206 + VDW energy between peptide-group centers: -25.1476006598546 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76590 + 2 ALA 2 ALA 5 -0.35291 + 3 ALA 3 ALA 5 -1.55086 + 4 ALA 3 ALA 6 -0.35090 + 5 ALA 4 ALA 6 -0.80764 + 6 ALA 4 ALA 7 -0.30595 + 7 ALA 5 ALA 7 -1.46025 + 8 ALA 5 ALA 8 -0.43701 + 9 ALA 6 ALA 8 -0.95212 + 10 ALA 6 ALA 9 -0.43344 + 11 ALA 7 ALA 9 -1.28759 + 12 ALA 14 ALA 18 -0.33709 + 13 ALA 17 ALA 19 -1.23555 + 14 ALA 17 ALA 20 -0.56557 + 15 ALA 18 ALA 20 -0.96485 + 16 ALA 19 ALA 21 -0.63133 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76590 + 2 ALA 2 ALA 5 -0.35291 + 3 ALA 3 ALA 5 -1.55086 + 4 ALA 3 ALA 6 -0.35090 + 5 ALA 4 ALA 6 -0.80764 + 6 ALA 4 ALA 7 -0.30595 + 7 ALA 5 ALA 7 -1.46025 + 8 ALA 5 ALA 8 -0.43701 + 9 ALA 6 ALA 8 -0.95212 + 10 ALA 6 ALA 9 -0.43344 + 11 ALA 7 ALA 9 -1.28759 + 12 ALA 14 ALA 18 -0.33709 + 13 ALA 17 ALA 19 -1.23555 + 14 ALA 17 ALA 20 -0.56557 + 15 ALA 18 ALA 20 -0.96485 + 16 ALA 19 ALA 21 -0.63133 +Helix 1 1 9 + UNRES seq: + helix 2 10 +Velocities reset to random values, time 4931.99 +Momenta zeroed out, time 4931.99 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8108865992438 + VDW energy between peptide-group centers: -27.3892196623272 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71942 + 2 ALA 2 ALA 5 -0.30098 + 3 ALA 3 ALA 5 -1.34244 + 4 ALA 3 ALA 6 -0.38084 + 5 ALA 4 ALA 6 -0.92648 + 6 ALA 4 ALA 7 -0.31103 + 7 ALA 5 ALA 7 -1.12415 + 8 ALA 5 ALA 8 -0.54985 + 9 ALA 6 ALA 8 -1.35759 + 10 ALA 6 ALA 9 -0.56074 + 11 ALA 7 ALA 9 -1.19571 + 12 ALA 8 ALA 10 -0.66964 + 13 ALA 14 ALA 18 -0.77708 + 14 ALA 15 ALA 17 -0.79000 + 15 ALA 15 ALA 18 -0.66358 + 16 ALA 16 ALA 18 -0.63497 + 17 ALA 17 ALA 19 -1.41378 + 18 ALA 17 ALA 20 -0.41696 + 19 ALA 18 ALA 20 -0.58613 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71942 + 2 ALA 2 ALA 5 -0.30098 + 3 ALA 3 ALA 5 -1.34244 + 4 ALA 3 ALA 6 -0.38084 + 5 ALA 4 ALA 6 -0.92648 + 6 ALA 4 ALA 7 -0.31103 + 7 ALA 5 ALA 7 -1.12415 + 8 ALA 5 ALA 8 -0.54985 + 9 ALA 6 ALA 8 -1.35759 + 10 ALA 6 ALA 9 -0.56074 + 11 ALA 7 ALA 9 -1.19571 + 12 ALA 8 ALA 10 -0.66964 + 13 ALA 14 ALA 18 -0.77708 + 14 ALA 15 ALA 17 -0.79000 + 15 ALA 17 ALA 19 -1.41378 + 16 ALA 17 ALA 20 -0.41696 + 17 ALA 18 ALA 20 -0.58613 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 16 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.7028533516680 + VDW energy between peptide-group centers: -26.6745640798654 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.10794 + 2 ALA 2 ALA 5 -0.30448 + 3 ALA 3 ALA 5 -1.09268 + 4 ALA 4 ALA 6 -0.88603 + 5 ALA 4 ALA 7 -0.43919 + 6 ALA 5 ALA 7 -1.21453 + 7 ALA 5 ALA 8 -0.72170 + 8 ALA 6 ALA 8 -1.32415 + 9 ALA 6 ALA 9 -0.83107 + 10 ALA 7 ALA 9 -1.38530 + 11 ALA 8 ALA 10 -0.53197 + 12 ALA 13 ALA 15 -0.82029 + 13 ALA 14 ALA 16 -0.61798 + 14 ALA 14 ALA 17 -0.43309 + 15 ALA 14 ALA 18 -0.31071 + 16 ALA 15 ALA 17 -0.66742 + 17 ALA 17 ALA 19 -1.26198 + 18 ALA 17 ALA 20 -0.42478 + 19 ALA 18 ALA 20 -1.20047 + 20 ALA 18 ALA 21 -0.46390 + 21 ALA 19 ALA 21 -1.07988 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.10794 + 2 ALA 2 ALA 5 -0.30448 + 3 ALA 3 ALA 5 -1.09268 + 4 ALA 4 ALA 6 -0.88603 + 5 ALA 4 ALA 7 -0.43919 + 6 ALA 5 ALA 7 -1.21453 + 7 ALA 5 ALA 8 -0.72170 + 8 ALA 6 ALA 8 -1.32415 + 9 ALA 6 ALA 9 -0.83107 + 10 ALA 7 ALA 9 -1.38530 + 11 ALA 8 ALA 10 -0.53197 + 12 ALA 13 ALA 15 -0.82029 + 13 ALA 14 ALA 16 -0.61798 + 14 ALA 14 ALA 17 -0.43309 + 15 ALA 14 ALA 18 -0.31071 + 16 ALA 15 ALA 17 -0.66742 + 17 ALA 17 ALA 19 -1.26198 + 18 ALA 17 ALA 20 -0.42478 + 19 ALA 18 ALA 20 -1.20047 + 20 ALA 18 ALA 21 -0.46390 + 21 ALA 19 ALA 21 -1.07988 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 16 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 9 ALA 13 + 22 ALA 10 D 12 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.8735870311721 + VDW energy between peptide-group centers: -27.6509239320707 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.82836 + 2 ALA 2 ALA 5 -0.30192 + 3 ALA 3 ALA 5 -1.22343 + 4 ALA 3 ALA 6 -0.71801 + 5 ALA 4 ALA 6 -1.40093 + 6 ALA 4 ALA 7 -0.61464 + 7 ALA 5 ALA 7 -1.01171 + 8 ALA 5 ALA 8 -0.62664 + 9 ALA 6 ALA 8 -1.30399 + 10 ALA 6 ALA 9 -0.54605 + 11 ALA 7 ALA 9 -1.09830 + 12 ALA 8 ALA 10 -0.96515 + 13 ALA 13 ALA 15 -0.56661 + 14 ALA 14 ALA 17 -0.31871 + 15 ALA 14 ALA 18 -0.36808 + 16 ALA 15 ALA 17 -0.90112 + 17 ALA 15 ALA 18 -0.49889 + 18 ALA 16 ALA 18 -0.73076 + 19 ALA 17 ALA 19 -1.24514 + 20 ALA 17 ALA 20 -0.43094 + 21 ALA 18 ALA 20 -1.38403 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.82836 + 2 ALA 2 ALA 5 -0.30192 + 3 ALA 3 ALA 5 -1.22343 + 4 ALA 3 ALA 6 -0.71801 + 5 ALA 4 ALA 6 -1.40093 + 6 ALA 4 ALA 7 -0.61464 + 7 ALA 5 ALA 7 -1.01171 + 8 ALA 5 ALA 8 -0.62664 + 9 ALA 6 ALA 8 -1.30399 + 10 ALA 6 ALA 9 -0.54605 + 11 ALA 7 ALA 9 -1.09830 + 12 ALA 8 ALA 10 -0.96515 + 13 ALA 13 ALA 15 -0.56661 + 14 ALA 14 ALA 17 -0.31871 + 15 ALA 14 ALA 18 -0.36808 + 16 ALA 15 ALA 17 -0.90112 + 17 ALA 15 ALA 18 -0.49889 + 18 ALA 16 ALA 18 -0.73076 + 19 ALA 17 ALA 19 -1.24514 + 20 ALA 17 ALA 20 -0.43094 + 21 ALA 18 ALA 20 -1.38403 +Helix 1 1 10 +Helix 2 13 19 + UNRES seq: + helix 2 11 + helix 14 20 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 16 + 12 ALA 5 ALA 17 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.6256839320260 + VDW energy between peptide-group centers: -26.0614111891127 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.02400 + 2 ALA 2 ALA 5 -0.33700 + 3 ALA 3 ALA 5 -1.19675 + 4 ALA 3 ALA 6 -0.70287 + 5 ALA 4 ALA 6 -1.24398 + 6 ALA 4 ALA 7 -0.61154 + 7 ALA 5 ALA 7 -0.97744 + 8 ALA 5 ALA 8 -0.59971 + 9 ALA 6 ALA 8 -1.71735 + 10 ALA 6 ALA 9 -0.54880 + 11 ALA 7 ALA 9 -1.02752 + 12 ALA 8 ALA 10 -0.75066 + 13 ALA 13 ALA 15 -0.92848 + 14 ALA 14 ALA 18 -0.33333 + 15 ALA 15 ALA 17 -0.61689 + 16 ALA 15 ALA 18 -0.32530 + 17 ALA 17 ALA 19 -0.69477 + 18 ALA 18 ALA 20 -0.94192 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.02400 + 2 ALA 2 ALA 5 -0.33700 + 3 ALA 3 ALA 5 -1.19675 + 4 ALA 3 ALA 6 -0.70287 + 5 ALA 4 ALA 6 -1.24398 + 6 ALA 4 ALA 7 -0.61154 + 7 ALA 5 ALA 7 -0.97744 + 8 ALA 5 ALA 8 -0.59971 + 9 ALA 6 ALA 8 -1.71735 + 10 ALA 6 ALA 9 -0.54880 + 11 ALA 7 ALA 9 -1.02752 + 12 ALA 8 ALA 10 -0.75066 + 13 ALA 13 ALA 15 -0.92848 + 14 ALA 14 ALA 18 -0.33333 + 15 ALA 15 ALA 17 -0.61689 + 16 ALA 17 ALA 19 -0.69477 + 17 ALA 18 ALA 20 -0.94192 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9465823324075 + VDW energy between peptide-group centers: -24.3119498451291 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60727 + 2 ALA 3 ALA 5 -1.57232 + 3 ALA 3 ALA 6 -0.52045 + 4 ALA 4 ALA 6 -1.00015 + 5 ALA 4 ALA 7 -0.45096 + 6 ALA 5 ALA 7 -1.42156 + 7 ALA 5 ALA 8 -0.60740 + 8 ALA 6 ALA 8 -1.09732 + 9 ALA 6 ALA 9 -0.61429 + 10 ALA 7 ALA 9 -1.41716 + 11 ALA 7 ALA 10 -0.37875 + 12 ALA 8 ALA 10 -0.82287 + 13 ALA 17 ALA 19 -1.38268 + 14 ALA 17 ALA 20 -0.33957 + 15 ALA 18 ALA 20 -0.72557 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60727 + 2 ALA 3 ALA 5 -1.57232 + 3 ALA 3 ALA 6 -0.52045 + 4 ALA 4 ALA 6 -1.00015 + 5 ALA 4 ALA 7 -0.45096 + 6 ALA 5 ALA 7 -1.42156 + 7 ALA 5 ALA 8 -0.60740 + 8 ALA 6 ALA 8 -1.09732 + 9 ALA 6 ALA 9 -0.61429 + 10 ALA 7 ALA 9 -1.41716 + 11 ALA 7 ALA 10 -0.37875 + 12 ALA 8 ALA 10 -0.82287 + 13 ALA 17 ALA 19 -1.38268 + 14 ALA 17 ALA 20 -0.33957 + 15 ALA 18 ALA 20 -0.72557 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.3627091577651 + VDW energy between peptide-group centers: -22.5216460697748 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.13608 + 2 ALA 3 ALA 6 -0.55717 + 3 ALA 4 ALA 6 -1.52601 + 4 ALA 4 ALA 7 -0.42681 + 5 ALA 5 ALA 7 -1.15989 + 6 ALA 5 ALA 8 -0.55647 + 7 ALA 6 ALA 8 -1.40736 + 8 ALA 6 ALA 9 -0.46162 + 9 ALA 7 ALA 9 -0.88798 + 10 ALA 8 ALA 10 -0.90726 + 11 ALA 14 ALA 17 -0.31680 + 12 ALA 14 ALA 18 -0.41626 + 13 ALA 15 ALA 17 -0.66554 + 14 ALA 17 ALA 19 -1.69303 + 15 ALA 17 ALA 20 -1.11079 + 16 ALA 18 ALA 20 -1.49610 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.13608 + 2 ALA 3 ALA 6 -0.55717 + 3 ALA 4 ALA 6 -1.52601 + 4 ALA 4 ALA 7 -0.42681 + 5 ALA 5 ALA 7 -1.15989 + 6 ALA 5 ALA 8 -0.55647 + 7 ALA 6 ALA 8 -1.40736 + 8 ALA 6 ALA 9 -0.46162 + 9 ALA 7 ALA 9 -0.88798 + 10 ALA 8 ALA 10 -0.90726 + 11 ALA 14 ALA 18 -0.41626 + 12 ALA 15 ALA 17 -0.66554 + 13 ALA 17 ALA 19 -1.69303 + 14 ALA 17 ALA 20 -1.11079 + 15 ALA 18 ALA 20 -1.49610 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1472181951836 + VDW energy between peptide-group centers: -26.9778197707240 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52109 + 2 ALA 3 ALA 5 -1.35387 + 3 ALA 3 ALA 6 -0.70479 + 4 ALA 4 ALA 6 -1.44227 + 5 ALA 4 ALA 7 -0.74926 + 6 ALA 5 ALA 7 -1.35618 + 7 ALA 5 ALA 8 -0.55354 + 8 ALA 6 ALA 8 -1.23148 + 9 ALA 6 ALA 9 -0.31926 + 10 ALA 7 ALA 9 -0.99419 + 11 ALA 14 ALA 18 -0.72426 + 12 ALA 15 ALA 17 -0.61551 + 13 ALA 15 ALA 18 -0.43849 + 14 ALA 17 ALA 19 -1.46495 + 15 ALA 17 ALA 20 -0.36030 + 16 ALA 18 ALA 20 -0.66735 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52109 + 2 ALA 3 ALA 5 -1.35387 + 3 ALA 3 ALA 6 -0.70479 + 4 ALA 4 ALA 6 -1.44227 + 5 ALA 4 ALA 7 -0.74926 + 6 ALA 5 ALA 7 -1.35618 + 7 ALA 5 ALA 8 -0.55354 + 8 ALA 6 ALA 8 -1.23148 + 9 ALA 6 ALA 9 -0.31926 + 10 ALA 7 ALA 9 -0.99419 + 11 ALA 14 ALA 18 -0.72426 + 12 ALA 15 ALA 17 -0.61551 + 13 ALA 17 ALA 19 -1.46495 + 14 ALA 17 ALA 20 -0.36030 + 15 ALA 18 ALA 20 -0.66735 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 17 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 10 D 12 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9637171848698 + VDW energy between peptide-group centers: -26.4409728256447 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58777 + 2 ALA 3 ALA 5 -1.61289 + 3 ALA 3 ALA 6 -0.68771 + 4 ALA 4 ALA 6 -1.21026 + 5 ALA 4 ALA 7 -0.59577 + 6 ALA 5 ALA 7 -1.28646 + 7 ALA 5 ALA 8 -0.66868 + 8 ALA 6 ALA 8 -1.05281 + 9 ALA 6 ALA 9 -0.33492 + 10 ALA 7 ALA 9 -0.93076 + 11 ALA 8 ALA 10 -0.71495 + 12 ALA 14 ALA 18 -0.37028 + 13 ALA 15 ALA 17 -0.54109 + 14 ALA 15 ALA 18 -0.35742 + 15 ALA 17 ALA 19 -1.00030 + 16 ALA 18 ALA 20 -0.98577 + 17 ALA 19 ALA 21 -0.55596 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58777 + 2 ALA 3 ALA 5 -1.61289 + 3 ALA 3 ALA 6 -0.68771 + 4 ALA 4 ALA 6 -1.21026 + 5 ALA 4 ALA 7 -0.59577 + 6 ALA 5 ALA 7 -1.28646 + 7 ALA 5 ALA 8 -0.66868 + 8 ALA 6 ALA 8 -1.05281 + 9 ALA 6 ALA 9 -0.33492 + 10 ALA 7 ALA 9 -0.93076 + 11 ALA 8 ALA 10 -0.71495 + 12 ALA 14 ALA 18 -0.37028 + 13 ALA 15 ALA 17 -0.54109 + 14 ALA 17 ALA 19 -1.00030 + 15 ALA 18 ALA 20 -0.98577 + 16 ALA 19 ALA 21 -0.55596 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 16 + 10 ALA 5 ALA 17 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8399906165569 + VDW energy between peptide-group centers: -25.7740713024147 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.52088 + 2 ALA 3 ALA 6 -0.51123 + 3 ALA 4 ALA 6 -1.00157 + 4 ALA 4 ALA 7 -0.41746 + 5 ALA 5 ALA 7 -1.20714 + 6 ALA 5 ALA 8 -0.46191 + 7 ALA 6 ALA 8 -1.03604 + 8 ALA 6 ALA 9 -0.47608 + 9 ALA 7 ALA 9 -1.37520 + 10 ALA 7 ALA 10 -0.35008 + 11 ALA 8 ALA 10 -0.89020 + 12 ALA 14 ALA 18 -0.37248 + 13 ALA 17 ALA 19 -1.31641 + 14 ALA 18 ALA 20 -0.91452 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.52088 + 2 ALA 3 ALA 6 -0.51123 + 3 ALA 4 ALA 6 -1.00157 + 4 ALA 4 ALA 7 -0.41746 + 5 ALA 5 ALA 7 -1.20714 + 6 ALA 5 ALA 8 -0.46191 + 7 ALA 6 ALA 8 -1.03604 + 8 ALA 6 ALA 9 -0.47608 + 9 ALA 7 ALA 9 -1.37520 + 10 ALA 7 ALA 10 -0.35008 + 11 ALA 8 ALA 10 -0.89020 + 12 ALA 14 ALA 18 -0.37248 + 13 ALA 17 ALA 19 -1.31641 + 14 ALA 18 ALA 20 -0.91452 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 16 + 13 ALA 5 ALA 17 + 14 ALA 6 ALA 8 + 15 ALA 6 ALA 9 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.5228095385840 + VDW energy between peptide-group centers: -26.5143185652078 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63327 + 2 ALA 3 ALA 5 -1.15639 + 3 ALA 3 ALA 6 -0.58669 + 4 ALA 4 ALA 6 -1.37077 + 5 ALA 4 ALA 7 -0.68236 + 6 ALA 5 ALA 7 -1.42540 + 7 ALA 5 ALA 8 -0.50673 + 8 ALA 5 ALA 16 -0.37598 + 9 ALA 5 ALA 17 -0.32060 + 10 ALA 6 ALA 8 -1.35440 + 11 ALA 6 ALA 9 -0.75931 + 12 ALA 7 ALA 9 -1.51082 + 13 ALA 7 ALA 10 -0.30116 + 14 ALA 8 ALA 10 -0.58247 + 15 ALA 13 ALA 15 -0.68317 + 16 ALA 15 ALA 18 -0.35192 + 17 ALA 16 ALA 18 -0.61388 + 18 ALA 17 ALA 19 -1.18080 + 19 ALA 17 ALA 20 -0.49180 + 20 ALA 18 ALA 20 -1.29912 + 21 ALA 19 ALA 21 -0.59777 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63327 + 2 ALA 3 ALA 5 -1.15639 + 3 ALA 3 ALA 6 -0.58669 + 4 ALA 4 ALA 6 -1.37077 + 5 ALA 4 ALA 7 -0.68236 + 6 ALA 5 ALA 7 -1.42540 + 7 ALA 5 ALA 8 -0.50673 + 8 ALA 5 ALA 16 -0.37598 + 9 ALA 6 ALA 8 -1.35440 + 10 ALA 6 ALA 9 -0.75931 + 11 ALA 7 ALA 9 -1.51082 + 12 ALA 7 ALA 10 -0.30116 + 13 ALA 8 ALA 10 -0.58247 + 14 ALA 13 ALA 15 -0.68317 + 15 ALA 15 ALA 18 -0.35192 + 16 ALA 16 ALA 18 -0.61388 + 17 ALA 17 ALA 19 -1.18080 + 18 ALA 17 ALA 20 -0.49180 + 19 ALA 18 ALA 20 -1.29912 + 20 ALA 19 ALA 21 -0.59777 +Helix 1 2 11 + UNRES seq: + helix 3 12 +Velocities reset to random values, time 5020.95 +Momenta zeroed out, time 5020.95 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 5 ALA 16 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1223320463088 + VDW energy between peptide-group centers: -26.3151639968763 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.46767 + 2 ALA 3 ALA 6 -0.44997 + 3 ALA 4 ALA 6 -0.71840 + 4 ALA 4 ALA 7 -0.30869 + 5 ALA 5 ALA 7 -1.10945 + 6 ALA 5 ALA 8 -0.46549 + 7 ALA 6 ALA 8 -1.13370 + 8 ALA 6 ALA 9 -0.66210 + 9 ALA 7 ALA 9 -1.32485 + 10 ALA 7 ALA 10 -0.36669 + 11 ALA 8 ALA 10 -0.79930 + 12 ALA 13 ALA 15 -0.66857 + 13 ALA 15 ALA 17 -0.77189 + 14 ALA 17 ALA 19 -1.47444 + 15 ALA 17 ALA 20 -0.51455 + 16 ALA 18 ALA 20 -0.78492 + 17 ALA 18 ALA 21 -0.34125 + 18 ALA 19 ALA 21 -1.43718 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.46767 + 2 ALA 3 ALA 6 -0.44997 + 3 ALA 4 ALA 6 -0.71840 + 4 ALA 4 ALA 7 -0.30869 + 5 ALA 5 ALA 7 -1.10945 + 6 ALA 5 ALA 8 -0.46549 + 7 ALA 6 ALA 8 -1.13370 + 8 ALA 6 ALA 9 -0.66210 + 9 ALA 7 ALA 9 -1.32485 + 10 ALA 7 ALA 10 -0.36669 + 11 ALA 8 ALA 10 -0.79930 + 12 ALA 13 ALA 15 -0.66857 + 13 ALA 15 ALA 17 -0.77189 + 14 ALA 17 ALA 19 -1.47444 + 15 ALA 17 ALA 20 -0.51455 + 16 ALA 18 ALA 20 -0.78492 + 17 ALA 18 ALA 21 -0.34125 + 18 ALA 19 ALA 21 -1.43718 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 5 ALA 16 + 13 ALA 5 ALA 17 + 14 ALA 6 ALA 8 + 15 ALA 6 ALA 9 + 16 ALA 6 ALA 10 + 17 ALA 7 ALA 9 + 18 ALA 7 ALA 10 + 19 ALA 8 ALA 10 + 20 ALA 8 ALA 11 + 21 ALA 9 ALA 11 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 15 ALA 19 + 30 ALA 16 ALA 18 + 31 ALA 16 ALA 19 + 32 ALA 17 ALA 19 + 33 ALA 17 ALA 20 + 34 ALA 18 ALA 20 + 35 ALA 18 ALA 21 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.6795778108231 + VDW energy between peptide-group centers: -28.2042522911070 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80255 + 2 ALA 3 ALA 5 -1.21098 + 3 ALA 3 ALA 6 -0.52817 + 4 ALA 4 ALA 6 -1.20510 + 5 ALA 4 ALA 7 -0.49834 + 6 ALA 5 ALA 7 -1.04285 + 7 ALA 5 ALA 8 -0.46907 + 8 ALA 6 ALA 8 -1.10425 + 9 ALA 6 ALA 9 -0.60450 + 10 ALA 7 ALA 9 -1.28754 + 11 ALA 7 ALA 10 -0.46066 + 12 ALA 8 ALA 10 -1.06000 + 13 ALA 13 ALA 15 -0.89680 + 14 ALA 14 ALA 18 -0.44597 + 15 ALA 15 ALA 17 -0.87409 + 16 ALA 15 ALA 18 -0.55196 + 17 ALA 17 ALA 19 -1.00541 + 18 ALA 17 ALA 20 -0.35944 + 19 ALA 18 ALA 20 -1.16592 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80255 + 2 ALA 3 ALA 5 -1.21098 + 3 ALA 3 ALA 6 -0.52817 + 4 ALA 4 ALA 6 -1.20510 + 5 ALA 4 ALA 7 -0.49834 + 6 ALA 5 ALA 7 -1.04285 + 7 ALA 5 ALA 8 -0.46907 + 8 ALA 6 ALA 8 -1.10425 + 9 ALA 6 ALA 9 -0.60450 + 10 ALA 7 ALA 9 -1.28754 + 11 ALA 7 ALA 10 -0.46066 + 12 ALA 8 ALA 10 -1.06000 + 13 ALA 13 ALA 15 -0.89680 + 14 ALA 14 ALA 18 -0.44597 + 15 ALA 15 ALA 17 -0.87409 + 16 ALA 15 ALA 18 -0.55196 + 17 ALA 17 ALA 19 -1.00541 + 18 ALA 17 ALA 20 -0.35944 + 19 ALA 18 ALA 20 -1.16592 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4691674497818 + VDW energy between peptide-group centers: -24.9102008354240 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52406 + 2 ALA 3 ALA 5 -1.16201 + 3 ALA 3 ALA 6 -0.49938 + 4 ALA 4 ALA 6 -1.23795 + 5 ALA 4 ALA 7 -0.97278 + 6 ALA 5 ALA 7 -1.77125 + 7 ALA 5 ALA 8 -0.53245 + 8 ALA 6 ALA 8 -0.84943 + 9 ALA 7 ALA 9 -1.18770 + 10 ALA 8 ALA 10 -0.97788 + 11 ALA 14 ALA 17 -0.30540 + 12 ALA 14 ALA 18 -0.42932 + 13 ALA 17 ALA 19 -0.95773 + 14 ALA 18 ALA 20 -0.70557 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52406 + 2 ALA 3 ALA 5 -1.16201 + 3 ALA 3 ALA 6 -0.49938 + 4 ALA 4 ALA 6 -1.23795 + 5 ALA 4 ALA 7 -0.97278 + 6 ALA 5 ALA 7 -1.77125 + 7 ALA 5 ALA 8 -0.53245 + 8 ALA 6 ALA 8 -0.84943 + 9 ALA 7 ALA 9 -1.18770 + 10 ALA 8 ALA 10 -0.97788 + 11 ALA 14 ALA 18 -0.42932 + 12 ALA 17 ALA 19 -0.95773 + 13 ALA 18 ALA 20 -0.70557 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 D 12 ALA 14 + 19 D 12 ALA 15 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9016925749167 + VDW energy between peptide-group centers: -20.0239290690236 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.79857 + 2 ALA 3 ALA 6 -0.38409 + 3 ALA 4 ALA 6 -0.82173 + 4 ALA 4 ALA 7 -0.37644 + 5 ALA 5 ALA 7 -1.53491 + 6 ALA 5 ALA 8 -0.30414 + 7 ALA 6 ALA 8 -0.66053 + 8 ALA 7 ALA 9 -0.69153 + 9 ALA 8 ALA 10 -0.60491 + 10 ALA 16 ALA 18 -0.52005 + 11 ALA 17 ALA 19 -1.35463 + 12 ALA 18 ALA 20 -1.05115 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.79857 + 2 ALA 3 ALA 6 -0.38409 + 3 ALA 4 ALA 6 -0.82173 + 4 ALA 4 ALA 7 -0.37644 + 5 ALA 5 ALA 7 -1.53491 + 6 ALA 5 ALA 8 -0.30414 + 7 ALA 6 ALA 8 -0.66053 + 8 ALA 7 ALA 9 -0.69153 + 9 ALA 8 ALA 10 -0.60491 + 10 ALA 16 ALA 18 -0.52005 + 11 ALA 17 ALA 19 -1.35463 + 12 ALA 18 ALA 20 -1.05115 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 D 12 ALA 15 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8192550302010 + VDW energy between peptide-group centers: -22.0034044128609 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60533 + 2 ALA 3 ALA 5 -1.34552 + 3 ALA 3 ALA 6 -0.52591 + 4 ALA 4 ALA 6 -1.45237 + 5 ALA 4 ALA 7 -0.63397 + 6 ALA 5 ALA 7 -1.21899 + 7 ALA 5 ALA 8 -0.72908 + 8 ALA 6 ALA 8 -1.60297 + 9 ALA 6 ALA 9 -0.53705 + 10 ALA 7 ALA 9 -1.04234 + 11 ALA 8 ALA 10 -0.59966 + 12 ALA 13 ALA 15 -0.51352 + 13 ALA 16 ALA 18 -0.61631 + 14 ALA 17 ALA 19 -0.67335 + 15 ALA 18 ALA 20 -1.26280 + 16 ALA 19 ALA 21 -0.77971 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60533 + 2 ALA 3 ALA 5 -1.34552 + 3 ALA 3 ALA 6 -0.52591 + 4 ALA 4 ALA 6 -1.45237 + 5 ALA 4 ALA 7 -0.63397 + 6 ALA 5 ALA 7 -1.21899 + 7 ALA 5 ALA 8 -0.72908 + 8 ALA 6 ALA 8 -1.60297 + 9 ALA 6 ALA 9 -0.53705 + 10 ALA 7 ALA 9 -1.04234 + 11 ALA 8 ALA 10 -0.59966 + 12 ALA 13 ALA 15 -0.51352 + 13 ALA 16 ALA 18 -0.61631 + 14 ALA 17 ALA 19 -0.67335 + 15 ALA 18 ALA 20 -1.26280 + 16 ALA 19 ALA 21 -0.77971 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 16 ALA 20 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 17 ALA 21 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.5830125812026 + VDW energy between peptide-group centers: -25.9071030326972 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.14283 + 2 ALA 3 ALA 6 -0.47337 + 3 ALA 4 ALA 6 -1.06134 + 4 ALA 4 ALA 7 -0.56311 + 5 ALA 5 ALA 7 -1.27253 + 6 ALA 5 ALA 8 -0.89552 + 7 ALA 6 ALA 8 -1.50065 + 8 ALA 6 ALA 9 -0.86991 + 9 ALA 7 ALA 9 -1.23849 + 10 ALA 15 ALA 19 -0.34753 + 11 ALA 16 ALA 18 -0.98759 + 12 ALA 16 ALA 19 -0.58147 + 13 ALA 17 ALA 19 -1.19414 + 14 ALA 17 ALA 20 -0.62500 + 15 ALA 18 ALA 20 -1.00742 + 16 ALA 18 ALA 21 -0.39456 + 17 ALA 19 ALA 21 -1.03312 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.14283 + 2 ALA 3 ALA 6 -0.47337 + 3 ALA 4 ALA 6 -1.06134 + 4 ALA 4 ALA 7 -0.56311 + 5 ALA 5 ALA 7 -1.27253 + 6 ALA 5 ALA 8 -0.89552 + 7 ALA 6 ALA 8 -1.50065 + 8 ALA 6 ALA 9 -0.86991 + 9 ALA 7 ALA 9 -1.23849 + 10 ALA 15 ALA 19 -0.34753 + 11 ALA 16 ALA 18 -0.98759 + 12 ALA 16 ALA 19 -0.58147 + 13 ALA 17 ALA 19 -1.19414 + 14 ALA 17 ALA 20 -0.62500 + 15 ALA 18 ALA 20 -1.00742 + 16 ALA 18 ALA 21 -0.39456 + 17 ALA 19 ALA 21 -1.03312 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 16 + 12 ALA 5 ALA 17 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 16 ALA 20 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1020002321677 + VDW energy between peptide-group centers: -25.2586718296108 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.11785 + 2 ALA 3 ALA 6 -0.75374 + 3 ALA 4 ALA 6 -1.59584 + 4 ALA 4 ALA 7 -0.61406 + 5 ALA 5 ALA 7 -1.09430 + 6 ALA 5 ALA 8 -0.45128 + 7 ALA 6 ALA 8 -1.49032 + 8 ALA 6 ALA 9 -0.52995 + 9 ALA 7 ALA 9 -1.09554 + 10 ALA 15 ALA 19 -0.35167 + 11 ALA 16 ALA 18 -0.73858 + 12 ALA 16 ALA 19 -0.49919 + 13 ALA 17 ALA 19 -1.55803 + 14 ALA 17 ALA 20 -0.62160 + 15 ALA 18 ALA 20 -0.84038 + 16 ALA 19 ALA 21 -0.71213 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.11785 + 2 ALA 3 ALA 6 -0.75374 + 3 ALA 4 ALA 6 -1.59584 + 4 ALA 4 ALA 7 -0.61406 + 5 ALA 5 ALA 7 -1.09430 + 6 ALA 5 ALA 8 -0.45128 + 7 ALA 6 ALA 8 -1.49032 + 8 ALA 6 ALA 9 -0.52995 + 9 ALA 7 ALA 9 -1.09554 + 10 ALA 15 ALA 19 -0.35167 + 11 ALA 16 ALA 18 -0.73858 + 12 ALA 16 ALA 19 -0.49919 + 13 ALA 17 ALA 19 -1.55803 + 14 ALA 17 ALA 20 -0.62160 + 15 ALA 18 ALA 20 -0.84038 + 16 ALA 19 ALA 21 -0.71213 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 17 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 9 D 12 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3383979404341 + VDW energy between peptide-group centers: -23.8609694934219 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80994 + 2 ALA 2 ALA 5 -0.30613 + 3 ALA 3 ALA 5 -1.46773 + 4 ALA 3 ALA 6 -0.57494 + 5 ALA 4 ALA 6 -1.26201 + 6 ALA 4 ALA 7 -0.37596 + 7 ALA 5 ALA 7 -1.18337 + 8 ALA 6 ALA 8 -0.82440 + 9 ALA 6 ALA 9 -0.32768 + 10 ALA 7 ALA 9 -1.31532 + 11 ALA 8 ALA 10 -0.51612 + 12 ALA 16 ALA 18 -0.66454 + 13 ALA 17 ALA 19 -1.17604 + 14 ALA 17 ALA 20 -0.48349 + 15 ALA 18 ALA 20 -1.19893 + 16 ALA 19 ALA 21 -0.63180 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80994 + 2 ALA 2 ALA 5 -0.30613 + 3 ALA 3 ALA 5 -1.46773 + 4 ALA 3 ALA 6 -0.57494 + 5 ALA 4 ALA 6 -1.26201 + 6 ALA 4 ALA 7 -0.37596 + 7 ALA 5 ALA 7 -1.18337 + 8 ALA 6 ALA 8 -0.82440 + 9 ALA 6 ALA 9 -0.32768 + 10 ALA 7 ALA 9 -1.31532 + 11 ALA 8 ALA 10 -0.51612 + 12 ALA 16 ALA 18 -0.66454 + 13 ALA 17 ALA 19 -1.17604 + 14 ALA 17 ALA 20 -0.48349 + 15 ALA 18 ALA 20 -1.19893 + 16 ALA 19 ALA 21 -0.63180 +Helix 1 1 8 + UNRES seq: + helix 2 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 17 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3498429522717 + VDW energy between peptide-group centers: -24.8846376155478 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61852 + 2 ALA 3 ALA 5 -0.97331 + 3 ALA 3 ALA 6 -0.33063 + 4 ALA 4 ALA 6 -1.01099 + 5 ALA 4 ALA 7 -0.34725 + 6 ALA 5 ALA 7 -0.97988 + 7 ALA 5 ALA 8 -0.31050 + 8 ALA 6 ALA 8 -0.97428 + 9 ALA 6 ALA 9 -0.55395 + 10 ALA 7 ALA 9 -1.46917 + 11 ALA 16 ALA 18 -0.50015 + 12 ALA 17 ALA 19 -0.86441 + 13 ALA 18 ALA 20 -1.10058 + 14 ALA 19 ALA 21 -0.58059 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61852 + 2 ALA 3 ALA 5 -0.97331 + 3 ALA 3 ALA 6 -0.33063 + 4 ALA 4 ALA 6 -1.01099 + 5 ALA 4 ALA 7 -0.34725 + 6 ALA 5 ALA 7 -0.97988 + 7 ALA 5 ALA 8 -0.31050 + 8 ALA 6 ALA 8 -0.97428 + 9 ALA 6 ALA 9 -0.55395 + 10 ALA 7 ALA 9 -1.46917 + 11 ALA 16 ALA 18 -0.50015 + 12 ALA 17 ALA 19 -0.86441 + 13 ALA 18 ALA 20 -1.10058 + 14 ALA 19 ALA 21 -0.58059 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9491542522001 + VDW energy between peptide-group centers: -24.3765758051034 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50192 + 2 ALA 3 ALA 5 -1.30086 + 3 ALA 3 ALA 6 -0.48150 + 4 ALA 4 ALA 6 -1.09608 + 5 ALA 4 ALA 7 -0.59775 + 6 ALA 5 ALA 7 -1.43002 + 7 ALA 5 ALA 8 -0.81991 + 8 ALA 6 ALA 8 -1.35650 + 9 ALA 6 ALA 9 -0.53601 + 10 ALA 7 ALA 9 -1.21350 + 11 ALA 14 ALA 18 -0.37774 + 12 ALA 15 ALA 17 -0.92358 + 13 ALA 15 ALA 18 -0.37290 + 14 ALA 17 ALA 19 -1.53123 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50192 + 2 ALA 3 ALA 5 -1.30086 + 3 ALA 3 ALA 6 -0.48150 + 4 ALA 4 ALA 6 -1.09608 + 5 ALA 4 ALA 7 -0.59775 + 6 ALA 5 ALA 7 -1.43002 + 7 ALA 5 ALA 8 -0.81991 + 8 ALA 6 ALA 8 -1.35650 + 9 ALA 6 ALA 9 -0.53601 + 10 ALA 7 ALA 9 -1.21350 + 11 ALA 14 ALA 18 -0.37774 + 12 ALA 15 ALA 17 -0.92358 + 13 ALA 17 ALA 19 -1.53123 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 5109.63 +Momenta zeroed out, time 5109.63 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.4890019386963 + VDW energy between peptide-group centers: -26.5876173941043 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.18081 + 2 ALA 3 ALA 6 -0.51991 + 3 ALA 4 ALA 6 -1.17278 + 4 ALA 4 ALA 7 -0.49378 + 5 ALA 5 ALA 7 -1.21071 + 6 ALA 5 ALA 8 -0.81584 + 7 ALA 6 ALA 8 -1.52763 + 8 ALA 6 ALA 9 -0.40434 + 9 ALA 7 ALA 9 -0.87011 + 10 ALA 8 ALA 10 -0.74905 + 11 ALA 14 ALA 17 -0.37858 + 12 ALA 14 ALA 18 -0.96968 + 13 ALA 15 ALA 17 -0.89191 + 14 ALA 15 ALA 18 -0.45015 + 15 ALA 17 ALA 19 -1.55996 + 16 ALA 17 ALA 20 -0.57844 + 17 ALA 18 ALA 20 -0.86026 + 18 ALA 19 ALA 21 -0.66282 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.18081 + 2 ALA 3 ALA 6 -0.51991 + 3 ALA 4 ALA 6 -1.17278 + 4 ALA 4 ALA 7 -0.49378 + 5 ALA 5 ALA 7 -1.21071 + 6 ALA 5 ALA 8 -0.81584 + 7 ALA 6 ALA 8 -1.52763 + 8 ALA 6 ALA 9 -0.40434 + 9 ALA 7 ALA 9 -0.87011 + 10 ALA 8 ALA 10 -0.74905 + 11 ALA 14 ALA 18 -0.96968 + 12 ALA 15 ALA 17 -0.89191 + 13 ALA 17 ALA 19 -1.55996 + 14 ALA 17 ALA 20 -0.57844 + 15 ALA 18 ALA 20 -0.86026 + 16 ALA 19 ALA 21 -0.66282 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3732347416041 + VDW energy between peptide-group centers: -22.2407809406563 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.02007 + 2 ALA 3 ALA 6 -0.44985 + 3 ALA 4 ALA 6 -1.48572 + 4 ALA 4 ALA 7 -0.57483 + 5 ALA 5 ALA 7 -1.16009 + 6 ALA 5 ALA 8 -0.71278 + 7 ALA 6 ALA 8 -1.73341 + 8 ALA 6 ALA 9 -0.90853 + 9 ALA 7 ALA 9 -1.24523 + 10 ALA 15 ALA 17 -0.53030 + 11 ALA 15 ALA 18 -0.42704 + 12 ALA 16 ALA 18 -0.50997 + 13 ALA 17 ALA 19 -1.27634 + 14 ALA 17 ALA 20 -0.38220 + 15 ALA 18 ALA 20 -0.99348 + 16 ALA 19 ALA 21 -0.89693 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.02007 + 2 ALA 3 ALA 6 -0.44985 + 3 ALA 4 ALA 6 -1.48572 + 4 ALA 4 ALA 7 -0.57483 + 5 ALA 5 ALA 7 -1.16009 + 6 ALA 5 ALA 8 -0.71278 + 7 ALA 6 ALA 8 -1.73341 + 8 ALA 6 ALA 9 -0.90853 + 9 ALA 7 ALA 9 -1.24523 + 10 ALA 15 ALA 17 -0.53030 + 11 ALA 15 ALA 18 -0.42704 + 12 ALA 16 ALA 18 -0.50997 + 13 ALA 17 ALA 19 -1.27634 + 14 ALA 17 ALA 20 -0.38220 + 15 ALA 18 ALA 20 -0.99348 + 16 ALA 19 ALA 21 -0.89693 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 18 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8082432524156 + VDW energy between peptide-group centers: -22.3027178449460 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19638 + 2 ALA 3 ALA 6 -0.51376 + 3 ALA 4 ALA 6 -1.09961 + 4 ALA 4 ALA 7 -0.31270 + 5 ALA 5 ALA 7 -1.04148 + 6 ALA 5 ALA 8 -0.38254 + 7 ALA 6 ALA 8 -1.38286 + 8 ALA 6 ALA 9 -0.45103 + 9 ALA 7 ALA 9 -1.14748 + 10 ALA 17 ALA 19 -1.08079 + 11 ALA 17 ALA 20 -0.33151 + 12 ALA 18 ALA 20 -0.91172 + 13 ALA 19 ALA 21 -0.59116 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19638 + 2 ALA 3 ALA 6 -0.51376 + 3 ALA 4 ALA 6 -1.09961 + 4 ALA 4 ALA 7 -0.31270 + 5 ALA 5 ALA 7 -1.04148 + 6 ALA 5 ALA 8 -0.38254 + 7 ALA 6 ALA 8 -1.38286 + 8 ALA 6 ALA 9 -0.45103 + 9 ALA 7 ALA 9 -1.14748 + 10 ALA 17 ALA 19 -1.08079 + 11 ALA 17 ALA 20 -0.33151 + 12 ALA 18 ALA 20 -0.91172 + 13 ALA 19 ALA 21 -0.59116 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5523074423045 + VDW energy between peptide-group centers: -22.1175002714055 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.18685 + 2 ALA 3 ALA 6 -0.51305 + 3 ALA 4 ALA 6 -1.10835 + 4 ALA 4 ALA 7 -0.38791 + 5 ALA 5 ALA 7 -1.40463 + 6 ALA 5 ALA 8 -0.50033 + 7 ALA 6 ALA 8 -1.40592 + 8 ALA 6 ALA 9 -0.39307 + 9 ALA 7 ALA 9 -0.92954 + 10 ALA 15 ALA 17 -0.58073 + 11 ALA 17 ALA 19 -1.07873 + 12 ALA 18 ALA 20 -0.64737 + 13 ALA 19 ALA 21 -0.96738 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.18685 + 2 ALA 3 ALA 6 -0.51305 + 3 ALA 4 ALA 6 -1.10835 + 4 ALA 4 ALA 7 -0.38791 + 5 ALA 5 ALA 7 -1.40463 + 6 ALA 5 ALA 8 -0.50033 + 7 ALA 6 ALA 8 -1.40592 + 8 ALA 6 ALA 9 -0.39307 + 9 ALA 7 ALA 9 -0.92954 + 10 ALA 15 ALA 17 -0.58073 + 11 ALA 17 ALA 19 -1.07873 + 12 ALA 18 ALA 20 -0.64737 + 13 ALA 19 ALA 21 -0.96738 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 18 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0821624786797 + VDW energy between peptide-group centers: -22.6624348545843 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.33687 + 2 ALA 3 ALA 6 -0.52500 + 3 ALA 4 ALA 6 -1.45682 + 4 ALA 4 ALA 7 -1.02441 + 5 ALA 5 ALA 7 -1.80670 + 6 ALA 5 ALA 8 -0.79878 + 7 ALA 6 ALA 8 -1.05482 + 8 ALA 6 ALA 9 -0.57068 + 9 ALA 7 ALA 9 -1.40936 + 10 ALA 8 ALA 10 -0.55782 + 11 ALA 14 ALA 18 -0.47237 + 12 ALA 15 ALA 17 -0.72286 + 13 ALA 15 ALA 18 -0.33164 + 14 ALA 17 ALA 19 -1.31128 + 15 ALA 17 ALA 20 -0.49117 + 16 ALA 18 ALA 20 -0.76036 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.33687 + 2 ALA 3 ALA 6 -0.52500 + 3 ALA 4 ALA 6 -1.45682 + 4 ALA 4 ALA 7 -1.02441 + 5 ALA 5 ALA 7 -1.80670 + 6 ALA 5 ALA 8 -0.79878 + 7 ALA 6 ALA 8 -1.05482 + 8 ALA 6 ALA 9 -0.57068 + 9 ALA 7 ALA 9 -1.40936 + 10 ALA 8 ALA 10 -0.55782 + 11 ALA 14 ALA 18 -0.47237 + 12 ALA 15 ALA 17 -0.72286 + 13 ALA 17 ALA 19 -1.31128 + 14 ALA 17 ALA 20 -0.49117 + 15 ALA 18 ALA 20 -0.76036 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1558403530829 + VDW energy between peptide-group centers: -23.4113599028108 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.70726 + 2 ALA 3 ALA 6 -0.30529 + 3 ALA 4 ALA 6 -1.16490 + 4 ALA 4 ALA 7 -0.82092 + 5 ALA 5 ALA 7 -1.50807 + 6 ALA 5 ALA 8 -0.63753 + 7 ALA 6 ALA 8 -1.05656 + 8 ALA 6 ALA 9 -0.52977 + 9 ALA 7 ALA 9 -1.18141 + 10 ALA 8 ALA 10 -0.53297 + 11 ALA 15 ALA 17 -0.52482 + 12 ALA 17 ALA 19 -1.48639 + 13 ALA 17 ALA 20 -0.53760 + 14 ALA 18 ALA 20 -0.85548 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.70726 + 2 ALA 3 ALA 6 -0.30529 + 3 ALA 4 ALA 6 -1.16490 + 4 ALA 4 ALA 7 -0.82092 + 5 ALA 5 ALA 7 -1.50807 + 6 ALA 5 ALA 8 -0.63753 + 7 ALA 6 ALA 8 -1.05656 + 8 ALA 6 ALA 9 -0.52977 + 9 ALA 7 ALA 9 -1.18141 + 10 ALA 8 ALA 10 -0.53297 + 11 ALA 15 ALA 17 -0.52482 + 12 ALA 17 ALA 19 -1.48639 + 13 ALA 17 ALA 20 -0.53760 + 14 ALA 18 ALA 20 -0.85548 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 14 ALA 19 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9925348154927 + VDW energy between peptide-group centers: -21.4110442100595 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65418 + 2 ALA 3 ALA 5 -1.24109 + 3 ALA 3 ALA 6 -0.49600 + 4 ALA 4 ALA 6 -1.18661 + 5 ALA 4 ALA 7 -0.63712 + 6 ALA 5 ALA 7 -1.56927 + 7 ALA 5 ALA 8 -0.44626 + 8 ALA 6 ALA 8 -1.00428 + 9 ALA 6 ALA 9 -0.40867 + 10 ALA 7 ALA 9 -1.31260 + 11 ALA 7 ALA 10 -0.44477 + 12 ALA 8 ALA 10 -0.96684 + 13 ALA 17 ALA 19 -1.64548 + 14 ALA 18 ALA 20 -0.54470 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65418 + 2 ALA 3 ALA 5 -1.24109 + 3 ALA 3 ALA 6 -0.49600 + 4 ALA 4 ALA 6 -1.18661 + 5 ALA 4 ALA 7 -0.63712 + 6 ALA 5 ALA 7 -1.56927 + 7 ALA 5 ALA 8 -0.44626 + 8 ALA 6 ALA 8 -1.00428 + 9 ALA 6 ALA 9 -0.40867 + 10 ALA 7 ALA 9 -1.31260 + 11 ALA 7 ALA 10 -0.44477 + 12 ALA 8 ALA 10 -0.96684 + 13 ALA 17 ALA 19 -1.64548 + 14 ALA 18 ALA 20 -0.54470 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 9 D 12 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1423683884959 + VDW energy between peptide-group centers: -22.3551707099180 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54906 + 2 ALA 3 ALA 5 -1.36008 + 3 ALA 3 ALA 6 -0.71620 + 4 ALA 4 ALA 6 -1.13329 + 5 ALA 4 ALA 7 -0.63972 + 6 ALA 5 ALA 7 -1.21681 + 7 ALA 5 ALA 8 -0.61350 + 8 ALA 6 ALA 8 -1.35617 + 9 ALA 6 ALA 9 -0.59157 + 10 ALA 7 ALA 9 -1.18406 + 11 ALA 7 ALA 10 -0.52441 + 12 ALA 8 ALA 10 -0.98142 + 13 ALA 15 ALA 18 -0.37982 + 14 ALA 16 ALA 18 -0.82808 + 15 ALA 16 ALA 19 -0.34315 + 16 ALA 17 ALA 19 -1.64666 + 17 ALA 18 ALA 20 -0.66539 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54906 + 2 ALA 3 ALA 5 -1.36008 + 3 ALA 3 ALA 6 -0.71620 + 4 ALA 4 ALA 6 -1.13329 + 5 ALA 4 ALA 7 -0.63972 + 6 ALA 5 ALA 7 -1.21681 + 7 ALA 5 ALA 8 -0.61350 + 8 ALA 6 ALA 8 -1.35617 + 9 ALA 6 ALA 9 -0.59157 + 10 ALA 7 ALA 9 -1.18406 + 11 ALA 7 ALA 10 -0.52441 + 12 ALA 8 ALA 10 -0.98142 + 13 ALA 15 ALA 18 -0.37982 + 14 ALA 16 ALA 18 -0.82808 + 15 ALA 16 ALA 19 -0.34315 + 16 ALA 17 ALA 19 -1.64666 + 17 ALA 18 ALA 20 -0.66539 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.9513559901762 + VDW energy between peptide-group centers: -24.2094441086685 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.93378 + 2 ALA 3 ALA 6 -0.55793 + 3 ALA 4 ALA 6 -1.20806 + 4 ALA 4 ALA 7 -0.69190 + 5 ALA 5 ALA 7 -1.27716 + 6 ALA 5 ALA 8 -0.73940 + 7 ALA 6 ALA 8 -1.42014 + 8 ALA 6 ALA 9 -1.06916 + 9 ALA 7 ALA 9 -1.53117 + 10 ALA 7 ALA 10 -0.38221 + 11 ALA 8 ALA 10 -0.72613 + 12 ALA 14 ALA 18 -0.47875 + 13 ALA 15 ALA 17 -0.78444 + 14 ALA 17 ALA 19 -1.28348 + 15 ALA 18 ALA 20 -0.80534 + 16 ALA 19 ALA 21 -0.70629 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.93378 + 2 ALA 3 ALA 6 -0.55793 + 3 ALA 4 ALA 6 -1.20806 + 4 ALA 4 ALA 7 -0.69190 + 5 ALA 5 ALA 7 -1.27716 + 6 ALA 5 ALA 8 -0.73940 + 7 ALA 6 ALA 8 -1.42014 + 8 ALA 6 ALA 9 -1.06916 + 9 ALA 7 ALA 9 -1.53117 + 10 ALA 7 ALA 10 -0.38221 + 11 ALA 8 ALA 10 -0.72613 + 12 ALA 14 ALA 18 -0.47875 + 13 ALA 15 ALA 17 -0.78444 + 14 ALA 17 ALA 19 -1.28348 + 15 ALA 18 ALA 20 -0.80534 + 16 ALA 19 ALA 21 -0.70629 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.2535270501200 + VDW energy between peptide-group centers: -23.5460251135040 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70750 + 2 ALA 3 ALA 5 -1.18104 + 3 ALA 3 ALA 6 -0.50080 + 4 ALA 4 ALA 6 -1.08206 + 5 ALA 4 ALA 7 -0.56104 + 6 ALA 5 ALA 7 -1.41019 + 7 ALA 5 ALA 8 -0.50461 + 8 ALA 6 ALA 8 -1.24421 + 9 ALA 6 ALA 9 -0.52753 + 10 ALA 7 ALA 9 -1.36423 + 11 ALA 8 ALA 10 -0.56279 + 12 ALA 15 ALA 17 -0.55443 + 13 ALA 15 ALA 18 -0.39221 + 14 ALA 17 ALA 19 -0.77632 + 15 ALA 17 ALA 20 -0.41038 + 16 ALA 18 ALA 20 -1.68130 + 17 ALA 18 ALA 21 -0.35420 + 18 ALA 19 ALA 21 -0.71665 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70750 + 2 ALA 3 ALA 5 -1.18104 + 3 ALA 3 ALA 6 -0.50080 + 4 ALA 4 ALA 6 -1.08206 + 5 ALA 4 ALA 7 -0.56104 + 6 ALA 5 ALA 7 -1.41019 + 7 ALA 5 ALA 8 -0.50461 + 8 ALA 6 ALA 8 -1.24421 + 9 ALA 6 ALA 9 -0.52753 + 10 ALA 7 ALA 9 -1.36423 + 11 ALA 8 ALA 10 -0.56279 + 12 ALA 15 ALA 17 -0.55443 + 13 ALA 15 ALA 18 -0.39221 + 14 ALA 17 ALA 19 -0.77632 + 15 ALA 17 ALA 20 -0.41038 + 16 ALA 18 ALA 20 -1.68130 + 17 ALA 18 ALA 21 -0.35420 + 18 ALA 19 ALA 21 -0.71665 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 5208.68 +Momenta zeroed out, time 5208.68 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 21 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 18 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0797060416579 + VDW energy between peptide-group centers: -24.4828384748366 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67591 + 2 ALA 3 ALA 5 -1.18971 + 3 ALA 3 ALA 6 -0.52751 + 4 ALA 4 ALA 6 -1.21019 + 5 ALA 4 ALA 7 -0.61516 + 6 ALA 5 ALA 7 -1.46002 + 7 ALA 5 ALA 8 -0.80237 + 8 ALA 6 ALA 8 -1.55722 + 9 ALA 6 ALA 9 -0.44590 + 10 ALA 7 ALA 9 -0.97530 + 11 ALA 8 ALA 10 -0.59563 + 12 ALA 14 ALA 18 -0.32219 + 13 ALA 15 ALA 17 -0.60716 + 14 ALA 17 ALA 19 -0.63744 + 15 ALA 17 ALA 20 -0.35041 + 16 ALA 18 ALA 20 -1.39005 + 17 ALA 19 ALA 21 -0.61533 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67591 + 2 ALA 3 ALA 5 -1.18971 + 3 ALA 3 ALA 6 -0.52751 + 4 ALA 4 ALA 6 -1.21019 + 5 ALA 4 ALA 7 -0.61516 + 6 ALA 5 ALA 7 -1.46002 + 7 ALA 5 ALA 8 -0.80237 + 8 ALA 6 ALA 8 -1.55722 + 9 ALA 6 ALA 9 -0.44590 + 10 ALA 7 ALA 9 -0.97530 + 11 ALA 8 ALA 10 -0.59563 + 12 ALA 14 ALA 18 -0.32219 + 13 ALA 15 ALA 17 -0.60716 + 14 ALA 17 ALA 19 -0.63744 + 15 ALA 17 ALA 20 -0.35041 + 16 ALA 18 ALA 20 -1.39005 + 17 ALA 19 ALA 21 -0.61533 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 21 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 5 ALA 18 + 14 ALA 5 ALA 21 + 15 ALA 6 ALA 8 + 16 ALA 6 ALA 9 + 17 ALA 7 ALA 9 + 18 ALA 7 ALA 10 + 19 ALA 8 ALA 10 + 20 ALA 9 ALA 11 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1301330147849 + VDW energy between peptide-group centers: -28.2152810179189 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 21 -0.43489 + 2 ALA 3 ALA 5 -1.13365 + 3 ALA 3 ALA 6 -0.44054 + 4 ALA 4 ALA 6 -0.96657 + 5 ALA 4 ALA 7 -0.52650 + 6 ALA 5 ALA 7 -1.18028 + 7 ALA 5 ALA 8 -0.68460 + 8 ALA 6 ALA 8 -1.17084 + 9 ALA 6 ALA 9 -0.42504 + 10 ALA 7 ALA 9 -0.99097 + 11 ALA 15 ALA 17 -0.58777 + 12 ALA 17 ALA 19 -0.72822 + 13 ALA 18 ALA 20 -1.05983 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 21 -0.43489 + 2 ALA 3 ALA 5 -1.13365 + 3 ALA 3 ALA 6 -0.44054 + 4 ALA 4 ALA 6 -0.96657 + 5 ALA 4 ALA 7 -0.52650 + 6 ALA 5 ALA 7 -1.18028 + 7 ALA 5 ALA 8 -0.68460 + 8 ALA 6 ALA 8 -1.17084 + 9 ALA 6 ALA 9 -0.42504 + 10 ALA 7 ALA 9 -0.99097 + 11 ALA 15 ALA 17 -0.58777 + 12 ALA 17 ALA 19 -0.72822 + 13 ALA 18 ALA 20 -1.05983 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 21 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -20.0720333110470 + VDW energy between peptide-group centers: -22.8404716283383 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73448 + 2 ALA 2 ALA 5 -0.32725 + 3 ALA 3 ALA 5 -1.55167 + 4 ALA 3 ALA 6 -0.80174 + 5 ALA 4 ALA 6 -1.59450 + 6 ALA 4 ALA 7 -0.83108 + 7 ALA 5 ALA 7 -1.76967 + 8 ALA 5 ALA 8 -0.71654 + 9 ALA 6 ALA 8 -1.35404 + 10 ALA 6 ALA 9 -0.69043 + 11 ALA 7 ALA 9 -1.48923 + 12 ALA 14 ALA 17 -0.37161 + 13 ALA 14 ALA 18 -0.60842 + 14 ALA 15 ALA 17 -0.79262 + 15 ALA 15 ALA 18 -0.34767 + 16 ALA 17 ALA 19 -1.29018 + 17 ALA 17 ALA 20 -0.36240 + 18 ALA 18 ALA 20 -0.89342 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73448 + 2 ALA 2 ALA 5 -0.32725 + 3 ALA 3 ALA 5 -1.55167 + 4 ALA 3 ALA 6 -0.80174 + 5 ALA 4 ALA 6 -1.59450 + 6 ALA 4 ALA 7 -0.83108 + 7 ALA 5 ALA 7 -1.76967 + 8 ALA 5 ALA 8 -0.71654 + 9 ALA 6 ALA 8 -1.35404 + 10 ALA 6 ALA 9 -0.69043 + 11 ALA 7 ALA 9 -1.48923 + 12 ALA 14 ALA 18 -0.60842 + 13 ALA 15 ALA 17 -0.79262 + 14 ALA 17 ALA 19 -1.29018 + 15 ALA 17 ALA 20 -0.36240 + 16 ALA 18 ALA 20 -0.89342 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 16 ALA 20 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4973707165523 + VDW energy between peptide-group centers: -24.6265903861866 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.83570 + 2 ALA 3 ALA 5 -1.24663 + 3 ALA 3 ALA 6 -0.38316 + 4 ALA 4 ALA 6 -0.99682 + 5 ALA 5 ALA 7 -0.92194 + 6 ALA 5 ALA 8 -0.50485 + 7 ALA 6 ALA 8 -1.40118 + 8 ALA 6 ALA 9 -0.59347 + 9 ALA 7 ALA 9 -1.02781 + 10 ALA 8 ALA 10 -0.62292 + 11 ALA 15 ALA 18 -0.34967 + 12 ALA 16 ALA 18 -0.67761 + 13 ALA 16 ALA 19 -0.37856 + 14 ALA 17 ALA 19 -1.53867 + 15 ALA 17 ALA 20 -0.67270 + 16 ALA 18 ALA 20 -1.10484 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.83570 + 2 ALA 3 ALA 5 -1.24663 + 3 ALA 3 ALA 6 -0.38316 + 4 ALA 4 ALA 6 -0.99682 + 5 ALA 5 ALA 7 -0.92194 + 6 ALA 5 ALA 8 -0.50485 + 7 ALA 6 ALA 8 -1.40118 + 8 ALA 6 ALA 9 -0.59347 + 9 ALA 7 ALA 9 -1.02781 + 10 ALA 8 ALA 10 -0.62292 + 11 ALA 15 ALA 18 -0.34967 + 12 ALA 16 ALA 18 -0.67761 + 13 ALA 16 ALA 19 -0.37856 + 14 ALA 17 ALA 19 -1.53867 + 15 ALA 17 ALA 20 -0.67270 + 16 ALA 18 ALA 20 -1.10484 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 16 ALA 20 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.3567602277668 + VDW energy between peptide-group centers: -20.5032249154059 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54036 + 2 ALA 3 ALA 5 -1.49964 + 3 ALA 3 ALA 6 -0.51372 + 4 ALA 4 ALA 6 -0.87346 + 5 ALA 4 ALA 7 -0.45047 + 6 ALA 5 ALA 7 -1.69288 + 7 ALA 5 ALA 8 -1.23452 + 8 ALA 6 ALA 8 -1.91349 + 9 ALA 6 ALA 9 -0.69005 + 10 ALA 7 ALA 9 -1.09340 + 11 ALA 8 ALA 10 -0.55599 + 12 ALA 15 ALA 18 -0.33339 + 13 ALA 16 ALA 18 -0.61225 + 14 ALA 16 ALA 19 -0.33092 + 15 ALA 17 ALA 19 -1.47855 + 16 ALA 17 ALA 20 -0.56872 + 17 ALA 18 ALA 20 -0.91725 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54036 + 2 ALA 3 ALA 5 -1.49964 + 3 ALA 3 ALA 6 -0.51372 + 4 ALA 4 ALA 6 -0.87346 + 5 ALA 4 ALA 7 -0.45047 + 6 ALA 5 ALA 7 -1.69288 + 7 ALA 5 ALA 8 -1.23452 + 8 ALA 6 ALA 8 -1.91349 + 9 ALA 6 ALA 9 -0.69005 + 10 ALA 7 ALA 9 -1.09340 + 11 ALA 8 ALA 10 -0.55599 + 12 ALA 15 ALA 18 -0.33339 + 13 ALA 16 ALA 18 -0.61225 + 14 ALA 16 ALA 19 -0.33092 + 15 ALA 17 ALA 19 -1.47855 + 16 ALA 17 ALA 20 -0.56872 + 17 ALA 18 ALA 20 -0.91725 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4252221662670 + VDW energy between peptide-group centers: -21.2429841202202 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.16382 + 2 ALA 2 ALA 5 -0.32484 + 3 ALA 3 ALA 5 -0.98346 + 4 ALA 3 ALA 6 -0.55316 + 5 ALA 4 ALA 6 -1.79830 + 6 ALA 4 ALA 7 -0.97617 + 7 ALA 5 ALA 7 -1.38561 + 8 ALA 5 ALA 8 -0.56413 + 9 ALA 6 ALA 8 -1.28525 + 10 ALA 6 ALA 9 -0.44351 + 11 ALA 7 ALA 9 -1.04077 + 12 ALA 16 ALA 18 -0.59053 + 13 ALA 17 ALA 19 -1.21380 + 14 ALA 17 ALA 20 -0.31225 + 15 ALA 18 ALA 20 -0.63970 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.16382 + 2 ALA 2 ALA 5 -0.32484 + 3 ALA 3 ALA 5 -0.98346 + 4 ALA 3 ALA 6 -0.55316 + 5 ALA 4 ALA 6 -1.79830 + 6 ALA 4 ALA 7 -0.97617 + 7 ALA 5 ALA 7 -1.38561 + 8 ALA 5 ALA 8 -0.56413 + 9 ALA 6 ALA 8 -1.28525 + 10 ALA 6 ALA 9 -0.44351 + 11 ALA 7 ALA 9 -1.04077 + 12 ALA 16 ALA 18 -0.59053 + 13 ALA 17 ALA 19 -1.21380 + 14 ALA 17 ALA 20 -0.31225 + 15 ALA 18 ALA 20 -0.63970 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4701739803631 + VDW energy between peptide-group centers: -19.9642469564190 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.17919 + 2 ALA 3 ALA 5 -0.99873 + 3 ALA 3 ALA 6 -0.37723 + 4 ALA 4 ALA 6 -1.24869 + 5 ALA 4 ALA 7 -0.77475 + 6 ALA 5 ALA 7 -1.45332 + 7 ALA 5 ALA 8 -0.51999 + 8 ALA 6 ALA 8 -1.13294 + 9 ALA 6 ALA 9 -0.55010 + 10 ALA 7 ALA 9 -1.70793 + 11 ALA 7 ALA 10 -0.40552 + 12 ALA 8 ALA 10 -0.81050 + 13 ALA 16 ALA 18 -0.60179 + 14 ALA 17 ALA 19 -1.01093 + 15 ALA 17 ALA 20 -0.39189 + 16 ALA 18 ALA 20 -1.45647 + 17 ALA 19 ALA 21 -0.63782 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.17919 + 2 ALA 3 ALA 5 -0.99873 + 3 ALA 3 ALA 6 -0.37723 + 4 ALA 4 ALA 6 -1.24869 + 5 ALA 4 ALA 7 -0.77475 + 6 ALA 5 ALA 7 -1.45332 + 7 ALA 5 ALA 8 -0.51999 + 8 ALA 6 ALA 8 -1.13294 + 9 ALA 6 ALA 9 -0.55010 + 10 ALA 7 ALA 9 -1.70793 + 11 ALA 7 ALA 10 -0.40552 + 12 ALA 8 ALA 10 -0.81050 + 13 ALA 16 ALA 18 -0.60179 + 14 ALA 17 ALA 19 -1.01093 + 15 ALA 17 ALA 20 -0.39189 + 16 ALA 18 ALA 20 -1.45647 + 17 ALA 19 ALA 21 -0.63782 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.7903825651165 + VDW energy between peptide-group centers: -21.1899544991851 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89960 + 2 ALA 2 ALA 5 -0.35020 + 3 ALA 3 ALA 5 -1.57890 + 4 ALA 3 ALA 6 -0.37435 + 5 ALA 4 ALA 6 -0.89667 + 6 ALA 4 ALA 7 -0.52432 + 7 ALA 5 ALA 7 -1.73375 + 8 ALA 5 ALA 8 -0.70833 + 9 ALA 6 ALA 8 -1.18350 + 10 ALA 6 ALA 9 -0.51671 + 11 ALA 7 ALA 9 -1.40661 + 12 ALA 7 ALA 10 -0.60622 + 13 ALA 8 ALA 10 -1.01417 + 14 ALA 17 ALA 19 -0.75383 + 15 ALA 17 ALA 20 -0.35576 + 16 ALA 18 ALA 20 -1.56027 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89960 + 2 ALA 2 ALA 5 -0.35020 + 3 ALA 3 ALA 5 -1.57890 + 4 ALA 3 ALA 6 -0.37435 + 5 ALA 4 ALA 6 -0.89667 + 6 ALA 4 ALA 7 -0.52432 + 7 ALA 5 ALA 7 -1.73375 + 8 ALA 5 ALA 8 -0.70833 + 9 ALA 6 ALA 8 -1.18350 + 10 ALA 6 ALA 9 -0.51671 + 11 ALA 7 ALA 9 -1.40661 + 12 ALA 7 ALA 10 -0.60622 + 13 ALA 8 ALA 10 -1.01417 + 14 ALA 17 ALA 19 -0.75383 + 15 ALA 17 ALA 20 -0.35576 + 16 ALA 18 ALA 20 -1.56027 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 10 D 12 + 23 ALA 11 ALA 13 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 17 + 27 ALA 14 ALA 18 + 28 ALA 15 ALA 17 + 29 ALA 15 ALA 18 + 30 ALA 16 ALA 18 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.8695420908244 + VDW energy between peptide-group centers: -24.0424079443364 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75729 + 2 ALA 2 ALA 5 -0.37916 + 3 ALA 3 ALA 5 -1.65618 + 4 ALA 3 ALA 6 -0.84374 + 5 ALA 4 ALA 6 -1.31593 + 6 ALA 4 ALA 7 -0.51948 + 7 ALA 5 ALA 7 -1.27127 + 8 ALA 5 ALA 8 -0.73459 + 9 ALA 6 ALA 8 -1.39162 + 10 ALA 6 ALA 9 -0.54826 + 11 ALA 7 ALA 9 -1.13945 + 12 ALA 7 ALA 10 -0.33609 + 13 ALA 8 ALA 10 -1.12378 + 14 ALA 14 ALA 17 -0.32793 + 15 ALA 15 ALA 17 -0.81157 + 16 ALA 17 ALA 19 -0.62516 + 17 ALA 18 ALA 20 -1.09149 + 18 ALA 18 ALA 21 -0.32742 + 19 ALA 19 ALA 21 -0.99030 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75729 + 2 ALA 2 ALA 5 -0.37916 + 3 ALA 3 ALA 5 -1.65618 + 4 ALA 3 ALA 6 -0.84374 + 5 ALA 4 ALA 6 -1.31593 + 6 ALA 4 ALA 7 -0.51948 + 7 ALA 5 ALA 7 -1.27127 + 8 ALA 5 ALA 8 -0.73459 + 9 ALA 6 ALA 8 -1.39162 + 10 ALA 6 ALA 9 -0.54826 + 11 ALA 7 ALA 9 -1.13945 + 12 ALA 7 ALA 10 -0.33609 + 13 ALA 8 ALA 10 -1.12378 + 14 ALA 14 ALA 17 -0.32793 + 15 ALA 15 ALA 17 -0.81157 + 16 ALA 17 ALA 19 -0.62516 + 17 ALA 18 ALA 20 -1.09149 + 18 ALA 18 ALA 21 -0.32742 + 19 ALA 19 ALA 21 -0.99030 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.3394496549977 + VDW energy between peptide-group centers: -21.7218840598474 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62752 + 2 ALA 3 ALA 5 -1.50279 + 3 ALA 3 ALA 6 -0.76096 + 4 ALA 4 ALA 6 -1.16526 + 5 ALA 4 ALA 7 -0.72568 + 6 ALA 5 ALA 7 -1.60705 + 7 ALA 5 ALA 8 -0.73524 + 8 ALA 6 ALA 8 -1.39243 + 9 ALA 6 ALA 9 -0.77497 + 10 ALA 7 ALA 9 -1.77109 + 11 ALA 8 ALA 10 -0.51575 + 12 ALA 17 ALA 19 -1.06277 + 13 ALA 17 ALA 20 -0.70928 + 14 ALA 18 ALA 20 -1.52461 + 15 ALA 19 ALA 21 -0.56772 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62752 + 2 ALA 3 ALA 5 -1.50279 + 3 ALA 3 ALA 6 -0.76096 + 4 ALA 4 ALA 6 -1.16526 + 5 ALA 4 ALA 7 -0.72568 + 6 ALA 5 ALA 7 -1.60705 + 7 ALA 5 ALA 8 -0.73524 + 8 ALA 6 ALA 8 -1.39243 + 9 ALA 6 ALA 9 -0.77497 + 10 ALA 7 ALA 9 -1.77109 + 11 ALA 8 ALA 10 -0.51575 + 12 ALA 17 ALA 19 -1.06277 + 13 ALA 17 ALA 20 -0.70928 + 14 ALA 18 ALA 20 -1.52461 + 15 ALA 19 ALA 21 -0.56772 +Helix 1 2 9 + UNRES seq: + helix 3 10 +Velocities reset to random values, time 5296.00 +Momenta zeroed out, time 5296.00 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4342174063488 + VDW energy between peptide-group centers: -25.1456083358520 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.25713 + 2 ALA 3 ALA 6 -0.48921 + 3 ALA 4 ALA 6 -1.13659 + 4 ALA 4 ALA 7 -0.43969 + 5 ALA 5 ALA 7 -1.18368 + 6 ALA 5 ALA 8 -0.58927 + 7 ALA 6 ALA 8 -1.16309 + 8 ALA 6 ALA 9 -0.48431 + 9 ALA 7 ALA 9 -1.01169 + 10 ALA 8 ALA 10 -0.76607 + 11 ALA 14 ALA 18 -0.34815 + 12 ALA 15 ALA 17 -0.70007 + 13 ALA 15 ALA 18 -0.53586 + 14 ALA 16 ALA 18 -0.57160 + 15 ALA 17 ALA 19 -1.13075 + 16 ALA 17 ALA 20 -0.37280 + 17 ALA 18 ALA 20 -1.20262 + 18 ALA 19 ALA 21 -0.67341 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.25713 + 2 ALA 3 ALA 6 -0.48921 + 3 ALA 4 ALA 6 -1.13659 + 4 ALA 4 ALA 7 -0.43969 + 5 ALA 5 ALA 7 -1.18368 + 6 ALA 5 ALA 8 -0.58927 + 7 ALA 6 ALA 8 -1.16309 + 8 ALA 6 ALA 9 -0.48431 + 9 ALA 7 ALA 9 -1.01169 + 10 ALA 8 ALA 10 -0.76607 + 11 ALA 14 ALA 18 -0.34815 + 12 ALA 15 ALA 17 -0.70007 + 13 ALA 15 ALA 18 -0.53586 + 14 ALA 16 ALA 18 -0.57160 + 15 ALA 17 ALA 19 -1.13075 + 16 ALA 17 ALA 20 -0.37280 + 17 ALA 18 ALA 20 -1.20262 + 18 ALA 19 ALA 21 -0.67341 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 ALA 13 + 19 ALA 8 ALA 18 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 9 ALA 13 + 23 ALA 10 D 12 + 24 ALA 11 ALA 13 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.9032773641374 + VDW energy between peptide-group centers: -25.4831390717685 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57768 + 2 ALA 3 ALA 5 -1.38059 + 3 ALA 3 ALA 6 -0.53452 + 4 ALA 4 ALA 6 -1.01118 + 5 ALA 4 ALA 7 -0.58018 + 6 ALA 5 ALA 7 -1.33024 + 7 ALA 5 ALA 8 -0.69032 + 8 ALA 6 ALA 8 -1.13909 + 9 ALA 6 ALA 9 -0.55982 + 10 ALA 7 ALA 9 -1.43629 + 11 ALA 8 ALA 10 -0.63443 + 12 ALA 16 ALA 18 -0.70020 + 13 ALA 17 ALA 19 -0.84994 + 14 ALA 17 ALA 20 -0.46774 + 15 ALA 18 ALA 20 -1.83538 + 16 ALA 19 ALA 21 -0.62894 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57768 + 2 ALA 3 ALA 5 -1.38059 + 3 ALA 3 ALA 6 -0.53452 + 4 ALA 4 ALA 6 -1.01118 + 5 ALA 4 ALA 7 -0.58018 + 6 ALA 5 ALA 7 -1.33024 + 7 ALA 5 ALA 8 -0.69032 + 8 ALA 6 ALA 8 -1.13909 + 9 ALA 6 ALA 9 -0.55982 + 10 ALA 7 ALA 9 -1.43629 + 11 ALA 8 ALA 10 -0.63443 + 12 ALA 16 ALA 18 -0.70020 + 13 ALA 17 ALA 19 -0.84994 + 14 ALA 17 ALA 20 -0.46774 + 15 ALA 18 ALA 20 -1.83538 + 16 ALA 19 ALA 21 -0.62894 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 ALA 13 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.7499697410726 + VDW energy between peptide-group centers: -22.6313255132896 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.87563 + 2 ALA 3 ALA 5 -0.97538 + 3 ALA 3 ALA 6 -0.42883 + 4 ALA 4 ALA 6 -1.69418 + 5 ALA 4 ALA 7 -0.45257 + 6 ALA 5 ALA 7 -1.05281 + 7 ALA 5 ALA 8 -0.42744 + 8 ALA 6 ALA 8 -1.42278 + 9 ALA 6 ALA 9 -0.36738 + 10 ALA 7 ALA 9 -0.83324 + 11 ALA 8 ALA 10 -0.94113 + 12 ALA 14 ALA 18 -0.37754 + 13 ALA 15 ALA 17 -1.23385 + 14 ALA 17 ALA 19 -0.90101 + 15 ALA 18 ALA 20 -1.20807 + 16 ALA 19 ALA 21 -0.52840 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.87563 + 2 ALA 3 ALA 5 -0.97538 + 3 ALA 3 ALA 6 -0.42883 + 4 ALA 4 ALA 6 -1.69418 + 5 ALA 4 ALA 7 -0.45257 + 6 ALA 5 ALA 7 -1.05281 + 7 ALA 5 ALA 8 -0.42744 + 8 ALA 6 ALA 8 -1.42278 + 9 ALA 6 ALA 9 -0.36738 + 10 ALA 7 ALA 9 -0.83324 + 11 ALA 8 ALA 10 -0.94113 + 12 ALA 14 ALA 18 -0.37754 + 13 ALA 15 ALA 17 -1.23385 + 14 ALA 17 ALA 19 -0.90101 + 15 ALA 18 ALA 20 -1.20807 + 16 ALA 19 ALA 21 -0.52840 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0435655440287 + VDW energy between peptide-group centers: -21.9312081499641 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54207 + 2 ALA 3 ALA 5 -1.44263 + 3 ALA 3 ALA 6 -0.33405 + 4 ALA 4 ALA 6 -0.89381 + 5 ALA 4 ALA 7 -0.37795 + 6 ALA 5 ALA 7 -1.76282 + 7 ALA 5 ALA 8 -0.46357 + 8 ALA 6 ALA 8 -0.82810 + 9 ALA 7 ALA 9 -0.75290 + 10 ALA 8 ALA 10 -0.97916 + 11 ALA 15 ALA 18 -0.33205 + 12 ALA 16 ALA 18 -0.53769 + 13 ALA 17 ALA 19 -0.80603 + 14 ALA 18 ALA 20 -0.74199 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54207 + 2 ALA 3 ALA 5 -1.44263 + 3 ALA 3 ALA 6 -0.33405 + 4 ALA 4 ALA 6 -0.89381 + 5 ALA 4 ALA 7 -0.37795 + 6 ALA 5 ALA 7 -1.76282 + 7 ALA 5 ALA 8 -0.46357 + 8 ALA 6 ALA 8 -0.82810 + 9 ALA 7 ALA 9 -0.75290 + 10 ALA 8 ALA 10 -0.97916 + 11 ALA 15 ALA 18 -0.33205 + 12 ALA 16 ALA 18 -0.53769 + 13 ALA 17 ALA 19 -0.80603 + 14 ALA 18 ALA 20 -0.74199 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6378743882071 + VDW energy between peptide-group centers: -23.7909883621208 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76173 + 2 ALA 2 ALA 5 -0.31270 + 3 ALA 3 ALA 5 -1.46731 + 4 ALA 3 ALA 6 -0.52958 + 5 ALA 4 ALA 6 -1.14460 + 6 ALA 4 ALA 7 -0.65708 + 7 ALA 5 ALA 7 -1.38486 + 8 ALA 5 ALA 8 -0.55448 + 9 ALA 6 ALA 8 -0.88120 + 10 ALA 6 ALA 9 -0.34209 + 11 ALA 7 ALA 9 -1.08850 + 12 ALA 8 ALA 10 -0.71752 + 13 ALA 14 ALA 18 -0.33413 + 14 ALA 15 ALA 17 -0.53797 + 15 ALA 15 ALA 18 -0.33032 + 16 ALA 17 ALA 19 -1.66932 + 17 ALA 18 ALA 20 -0.59881 + 18 ALA 19 ALA 21 -0.63731 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76173 + 2 ALA 2 ALA 5 -0.31270 + 3 ALA 3 ALA 5 -1.46731 + 4 ALA 3 ALA 6 -0.52958 + 5 ALA 4 ALA 6 -1.14460 + 6 ALA 4 ALA 7 -0.65708 + 7 ALA 5 ALA 7 -1.38486 + 8 ALA 5 ALA 8 -0.55448 + 9 ALA 6 ALA 8 -0.88120 + 10 ALA 6 ALA 9 -0.34209 + 11 ALA 7 ALA 9 -1.08850 + 12 ALA 8 ALA 10 -0.71752 + 13 ALA 14 ALA 18 -0.33413 + 14 ALA 15 ALA 17 -0.53797 + 15 ALA 17 ALA 19 -1.66932 + 16 ALA 18 ALA 20 -0.59881 + 17 ALA 19 ALA 21 -0.63731 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.6189039662487 + VDW energy between peptide-group centers: -23.8415416608364 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.17450 + 2 ALA 2 ALA 5 -0.37843 + 3 ALA 3 ALA 5 -0.98686 + 4 ALA 3 ALA 6 -0.65189 + 5 ALA 4 ALA 6 -1.54070 + 6 ALA 4 ALA 7 -0.67944 + 7 ALA 5 ALA 7 -1.00272 + 8 ALA 5 ALA 8 -0.55310 + 9 ALA 6 ALA 8 -1.44379 + 10 ALA 6 ALA 9 -0.85497 + 11 ALA 7 ALA 9 -1.45480 + 12 ALA 7 ALA 10 -0.30372 + 13 ALA 8 ALA 10 -0.80472 + 14 ALA 15 ALA 18 -0.36243 + 15 ALA 16 ALA 18 -0.53496 + 16 ALA 17 ALA 19 -1.47995 + 17 ALA 17 ALA 20 -0.38863 + 18 ALA 18 ALA 20 -0.74205 + 19 ALA 19 ALA 21 -0.74610 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.17450 + 2 ALA 2 ALA 5 -0.37843 + 3 ALA 3 ALA 5 -0.98686 + 4 ALA 3 ALA 6 -0.65189 + 5 ALA 4 ALA 6 -1.54070 + 6 ALA 4 ALA 7 -0.67944 + 7 ALA 5 ALA 7 -1.00272 + 8 ALA 5 ALA 8 -0.55310 + 9 ALA 6 ALA 8 -1.44379 + 10 ALA 6 ALA 9 -0.85497 + 11 ALA 7 ALA 9 -1.45480 + 12 ALA 7 ALA 10 -0.30372 + 13 ALA 8 ALA 10 -0.80472 + 14 ALA 15 ALA 18 -0.36243 + 15 ALA 16 ALA 18 -0.53496 + 16 ALA 17 ALA 19 -1.47995 + 17 ALA 17 ALA 20 -0.38863 + 18 ALA 18 ALA 20 -0.74205 + 19 ALA 19 ALA 21 -0.74610 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 16 ALA 20 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 17 ALA 21 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0001474513717 + VDW energy between peptide-group centers: -21.9499344552598 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50834 + 2 ALA 3 ALA 5 -1.49472 + 3 ALA 3 ALA 6 -0.35752 + 4 ALA 4 ALA 6 -0.68401 + 5 ALA 5 ALA 7 -1.42095 + 6 ALA 5 ALA 8 -0.36996 + 7 ALA 6 ALA 8 -0.89548 + 8 ALA 6 ALA 9 -0.54265 + 9 ALA 7 ALA 9 -1.54246 + 10 ALA 15 ALA 18 -0.32067 + 11 ALA 16 ALA 18 -0.62834 + 12 ALA 16 ALA 19 -0.37529 + 13 ALA 17 ALA 19 -1.78418 + 14 ALA 17 ALA 20 -0.83143 + 15 ALA 18 ALA 20 -0.92586 + 16 ALA 18 ALA 21 -0.32902 + 17 ALA 19 ALA 21 -1.02943 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50834 + 2 ALA 3 ALA 5 -1.49472 + 3 ALA 3 ALA 6 -0.35752 + 4 ALA 4 ALA 6 -0.68401 + 5 ALA 5 ALA 7 -1.42095 + 6 ALA 5 ALA 8 -0.36996 + 7 ALA 6 ALA 8 -0.89548 + 8 ALA 6 ALA 9 -0.54265 + 9 ALA 7 ALA 9 -1.54246 + 10 ALA 15 ALA 18 -0.32067 + 11 ALA 16 ALA 18 -0.62834 + 12 ALA 16 ALA 19 -0.37529 + 13 ALA 17 ALA 19 -1.78418 + 14 ALA 17 ALA 20 -0.83143 + 15 ALA 18 ALA 20 -0.92586 + 16 ALA 18 ALA 21 -0.32902 + 17 ALA 19 ALA 21 -1.02943 +Helix 1 16 22 + UNRES seq: + helix 17 23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5500352596924 + VDW energy between peptide-group centers: -20.8914195623846 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.96173 + 2 ALA 2 ALA 5 -0.34814 + 3 ALA 3 ALA 5 -1.44902 + 4 ALA 3 ALA 6 -0.42271 + 5 ALA 4 ALA 6 -0.96090 + 6 ALA 5 ALA 7 -0.80407 + 7 ALA 5 ALA 8 -0.53403 + 8 ALA 6 ALA 8 -2.12268 + 9 ALA 6 ALA 9 -0.61400 + 10 ALA 7 ALA 9 -0.89455 + 11 ALA 8 ALA 10 -0.54491 + 12 ALA 15 ALA 18 -0.43045 + 13 ALA 16 ALA 18 -0.68835 + 14 ALA 17 ALA 19 -0.97928 + 15 ALA 18 ALA 20 -0.77962 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.96173 + 2 ALA 2 ALA 5 -0.34814 + 3 ALA 3 ALA 5 -1.44902 + 4 ALA 3 ALA 6 -0.42271 + 5 ALA 4 ALA 6 -0.96090 + 6 ALA 5 ALA 7 -0.80407 + 7 ALA 5 ALA 8 -0.53403 + 8 ALA 6 ALA 8 -2.12268 + 9 ALA 6 ALA 9 -0.61400 + 10 ALA 7 ALA 9 -0.89455 + 11 ALA 8 ALA 10 -0.54491 + 12 ALA 15 ALA 18 -0.43045 + 13 ALA 16 ALA 18 -0.68835 + 14 ALA 17 ALA 19 -0.97928 + 15 ALA 18 ALA 20 -0.77962 +Helix 1 1 7 + UNRES seq: + helix 2 8 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 10 ALA 13 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.4558482385395 + VDW energy between peptide-group centers: -22.5333683576340 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69639 + 2 ALA 3 ALA 5 -1.12060 + 3 ALA 3 ALA 6 -0.37986 + 4 ALA 4 ALA 6 -1.20066 + 5 ALA 4 ALA 7 -0.39472 + 6 ALA 5 ALA 7 -1.37403 + 7 ALA 5 ALA 8 -0.72238 + 8 ALA 6 ALA 8 -1.42188 + 9 ALA 6 ALA 9 -0.46198 + 10 ALA 7 ALA 9 -0.87757 + 11 ALA 15 ALA 17 -0.64137 + 12 ALA 15 ALA 18 -0.37556 + 13 ALA 17 ALA 19 -1.24987 + 14 ALA 18 ALA 20 -0.97449 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69639 + 2 ALA 3 ALA 5 -1.12060 + 3 ALA 3 ALA 6 -0.37986 + 4 ALA 4 ALA 6 -1.20066 + 5 ALA 4 ALA 7 -0.39472 + 6 ALA 5 ALA 7 -1.37403 + 7 ALA 5 ALA 8 -0.72238 + 8 ALA 6 ALA 8 -1.42188 + 9 ALA 6 ALA 9 -0.46198 + 10 ALA 7 ALA 9 -0.87757 + 11 ALA 15 ALA 17 -0.64137 + 12 ALA 15 ALA 18 -0.37556 + 13 ALA 17 ALA 19 -1.24987 + 14 ALA 18 ALA 20 -0.97449 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1077180340587 + VDW energy between peptide-group centers: -22.6156993306981 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.82698 + 2 ALA 2 ALA 5 -0.32211 + 3 ALA 3 ALA 5 -1.29190 + 4 ALA 3 ALA 6 -0.55152 + 5 ALA 4 ALA 6 -1.14115 + 6 ALA 4 ALA 7 -0.74789 + 7 ALA 5 ALA 7 -1.52160 + 8 ALA 5 ALA 8 -0.73769 + 9 ALA 6 ALA 8 -1.13966 + 10 ALA 6 ALA 9 -0.37302 + 11 ALA 7 ALA 9 -1.13719 + 12 ALA 15 ALA 17 -0.62311 + 13 ALA 17 ALA 19 -1.07362 + 14 ALA 18 ALA 20 -0.58372 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.82698 + 2 ALA 2 ALA 5 -0.32211 + 3 ALA 3 ALA 5 -1.29190 + 4 ALA 3 ALA 6 -0.55152 + 5 ALA 4 ALA 6 -1.14115 + 6 ALA 4 ALA 7 -0.74789 + 7 ALA 5 ALA 7 -1.52160 + 8 ALA 5 ALA 8 -0.73769 + 9 ALA 6 ALA 8 -1.13966 + 10 ALA 6 ALA 9 -0.37302 + 11 ALA 7 ALA 9 -1.13719 + 12 ALA 15 ALA 17 -0.62311 + 13 ALA 17 ALA 19 -1.07362 + 14 ALA 18 ALA 20 -0.58372 +Helix 1 1 9 + UNRES seq: + helix 2 10 +Velocities reset to random values, time 5391.14 +Momenta zeroed out, time 5391.14 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 13 ALA 15 + 15 ALA 13 ALA 18 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3474658414829 + VDW energy between peptide-group centers: -22.9732676793083 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.95697 + 2 ALA 2 ALA 5 -0.45258 + 3 ALA 3 ALA 5 -1.61923 + 4 ALA 3 ALA 6 -0.60006 + 5 ALA 4 ALA 6 -1.08532 + 6 ALA 4 ALA 7 -0.38204 + 7 ALA 5 ALA 7 -0.90940 + 8 ALA 6 ALA 8 -0.77827 + 9 ALA 7 ALA 9 -0.76277 + 10 ALA 14 ALA 18 -0.35713 + 11 ALA 15 ALA 17 -0.52803 + 12 ALA 15 ALA 18 -0.48846 + 13 ALA 16 ALA 18 -0.56600 + 14 ALA 17 ALA 19 -1.38964 + 15 ALA 17 ALA 20 -0.65811 + 16 ALA 18 ALA 20 -1.59463 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.95697 + 2 ALA 2 ALA 5 -0.45258 + 3 ALA 3 ALA 5 -1.61923 + 4 ALA 3 ALA 6 -0.60006 + 5 ALA 4 ALA 6 -1.08532 + 6 ALA 4 ALA 7 -0.38204 + 7 ALA 5 ALA 7 -0.90940 + 8 ALA 6 ALA 8 -0.77827 + 9 ALA 7 ALA 9 -0.76277 + 10 ALA 14 ALA 18 -0.35713 + 11 ALA 15 ALA 17 -0.52803 + 12 ALA 15 ALA 18 -0.48846 + 13 ALA 16 ALA 18 -0.56600 + 14 ALA 17 ALA 19 -1.38964 + 15 ALA 17 ALA 20 -0.65811 + 16 ALA 18 ALA 20 -1.59463 +Helix 1 1 8 + UNRES seq: + helix 2 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 13 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 13 ALA 18 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3971450657478 + VDW energy between peptide-group centers: -25.8704189116855 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88130 + 2 ALA 2 ALA 5 -0.31607 + 3 ALA 3 ALA 5 -1.20902 + 4 ALA 3 ALA 6 -0.48217 + 5 ALA 4 ALA 6 -1.01240 + 6 ALA 4 ALA 7 -0.48042 + 7 ALA 5 ALA 7 -1.27062 + 8 ALA 5 ALA 8 -0.50382 + 9 ALA 6 ALA 8 -1.13959 + 10 ALA 7 ALA 9 -0.82037 + 11 ALA 14 ALA 17 -0.37296 + 12 ALA 14 ALA 18 -0.66770 + 13 ALA 15 ALA 17 -0.85366 + 14 ALA 15 ALA 18 -0.30168 + 15 ALA 17 ALA 19 -1.76950 + 16 ALA 17 ALA 20 -0.65870 + 17 ALA 18 ALA 20 -0.86208 + 18 ALA 19 ALA 21 -0.70933 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88130 + 2 ALA 2 ALA 5 -0.31607 + 3 ALA 3 ALA 5 -1.20902 + 4 ALA 3 ALA 6 -0.48217 + 5 ALA 4 ALA 6 -1.01240 + 6 ALA 4 ALA 7 -0.48042 + 7 ALA 5 ALA 7 -1.27062 + 8 ALA 5 ALA 8 -0.50382 + 9 ALA 6 ALA 8 -1.13959 + 10 ALA 7 ALA 9 -0.82037 + 11 ALA 14 ALA 18 -0.66770 + 12 ALA 15 ALA 17 -0.85366 + 13 ALA 17 ALA 19 -1.76950 + 14 ALA 17 ALA 20 -0.65870 + 15 ALA 18 ALA 20 -0.86208 + 16 ALA 19 ALA 21 -0.70933 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 18 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 15 ALA 19 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.2533634445456 + VDW energy between peptide-group centers: -26.2220704877429 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62533 + 2 ALA 3 ALA 5 -1.12177 + 3 ALA 3 ALA 6 -0.38136 + 4 ALA 4 ALA 6 -1.08925 + 5 ALA 4 ALA 7 -0.46166 + 6 ALA 5 ALA 7 -1.14591 + 7 ALA 5 ALA 8 -0.76192 + 8 ALA 6 ALA 8 -1.41636 + 9 ALA 6 ALA 9 -0.61128 + 10 ALA 7 ALA 9 -1.13535 + 11 ALA 8 ALA 10 -0.61490 + 12 ALA 14 ALA 18 -0.34510 + 13 ALA 15 ALA 17 -0.74207 + 14 ALA 15 ALA 18 -0.65995 + 15 ALA 16 ALA 18 -0.62498 + 16 ALA 17 ALA 19 -1.42395 + 17 ALA 17 ALA 20 -0.41768 + 18 ALA 18 ALA 20 -0.84070 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62533 + 2 ALA 3 ALA 5 -1.12177 + 3 ALA 3 ALA 6 -0.38136 + 4 ALA 4 ALA 6 -1.08925 + 5 ALA 4 ALA 7 -0.46166 + 6 ALA 5 ALA 7 -1.14591 + 7 ALA 5 ALA 8 -0.76192 + 8 ALA 6 ALA 8 -1.41636 + 9 ALA 6 ALA 9 -0.61128 + 10 ALA 7 ALA 9 -1.13535 + 11 ALA 8 ALA 10 -0.61490 + 12 ALA 14 ALA 18 -0.34510 + 13 ALA 15 ALA 17 -0.74207 + 14 ALA 15 ALA 18 -0.65995 + 15 ALA 16 ALA 18 -0.62498 + 16 ALA 17 ALA 19 -1.42395 + 17 ALA 17 ALA 20 -0.41768 + 18 ALA 18 ALA 20 -0.84070 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1500332708552 + VDW energy between peptide-group centers: -23.8667757827689 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.92831 + 2 ALA 2 ALA 5 -0.35414 + 3 ALA 3 ALA 5 -1.78085 + 4 ALA 3 ALA 6 -0.52958 + 5 ALA 4 ALA 6 -0.99467 + 6 ALA 4 ALA 7 -0.45319 + 7 ALA 5 ALA 7 -1.25563 + 8 ALA 5 ALA 8 -0.51471 + 9 ALA 6 ALA 8 -0.90332 + 10 ALA 6 ALA 9 -0.49970 + 11 ALA 7 ALA 9 -1.25916 + 12 ALA 8 ALA 10 -0.55479 + 13 ALA 15 ALA 18 -0.33584 + 14 ALA 17 ALA 19 -0.90368 + 15 ALA 17 ALA 20 -0.39844 + 16 ALA 18 ALA 20 -0.95881 + 17 ALA 18 ALA 21 -0.36150 + 18 ALA 19 ALA 21 -1.19817 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.92831 + 2 ALA 2 ALA 5 -0.35414 + 3 ALA 3 ALA 5 -1.78085 + 4 ALA 3 ALA 6 -0.52958 + 5 ALA 4 ALA 6 -0.99467 + 6 ALA 4 ALA 7 -0.45319 + 7 ALA 5 ALA 7 -1.25563 + 8 ALA 5 ALA 8 -0.51471 + 9 ALA 6 ALA 8 -0.90332 + 10 ALA 6 ALA 9 -0.49970 + 11 ALA 7 ALA 9 -1.25916 + 12 ALA 8 ALA 10 -0.55479 + 13 ALA 15 ALA 18 -0.33584 + 14 ALA 17 ALA 19 -0.90368 + 15 ALA 17 ALA 20 -0.39844 + 16 ALA 18 ALA 20 -0.95881 + 17 ALA 18 ALA 21 -0.36150 + 18 ALA 19 ALA 21 -1.19817 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0704320840592 + VDW energy between peptide-group centers: -20.7573387775783 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80012 + 2 ALA 2 ALA 5 -0.35742 + 3 ALA 3 ALA 5 -1.68222 + 4 ALA 3 ALA 6 -0.73289 + 5 ALA 4 ALA 6 -1.19038 + 6 ALA 4 ALA 7 -0.61602 + 7 ALA 5 ALA 7 -1.75896 + 8 ALA 5 ALA 8 -0.57077 + 9 ALA 6 ALA 8 -1.31622 + 10 ALA 6 ALA 9 -0.53147 + 11 ALA 7 ALA 9 -1.15479 + 12 ALA 15 ALA 18 -0.37023 + 13 ALA 16 ALA 18 -0.69345 + 14 ALA 17 ALA 19 -1.19018 + 15 ALA 17 ALA 20 -0.63748 + 16 ALA 18 ALA 20 -1.28809 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80012 + 2 ALA 2 ALA 5 -0.35742 + 3 ALA 3 ALA 5 -1.68222 + 4 ALA 3 ALA 6 -0.73289 + 5 ALA 4 ALA 6 -1.19038 + 6 ALA 4 ALA 7 -0.61602 + 7 ALA 5 ALA 7 -1.75896 + 8 ALA 5 ALA 8 -0.57077 + 9 ALA 6 ALA 8 -1.31622 + 10 ALA 6 ALA 9 -0.53147 + 11 ALA 7 ALA 9 -1.15479 + 12 ALA 15 ALA 18 -0.37023 + 13 ALA 16 ALA 18 -0.69345 + 14 ALA 17 ALA 19 -1.19018 + 15 ALA 17 ALA 20 -0.63748 + 16 ALA 18 ALA 20 -1.28809 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3942827688431 + VDW energy between peptide-group centers: -25.2883375552006 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.82827 + 2 ALA 2 ALA 5 -0.40782 + 3 ALA 3 ALA 5 -1.33134 + 4 ALA 3 ALA 6 -0.77690 + 5 ALA 4 ALA 6 -1.40957 + 6 ALA 4 ALA 7 -0.48719 + 7 ALA 5 ALA 7 -0.89588 + 8 ALA 5 ALA 8 -0.34522 + 9 ALA 6 ALA 8 -1.00332 + 10 ALA 6 ALA 9 -0.49107 + 11 ALA 7 ALA 9 -1.31698 + 12 ALA 7 ALA 10 -0.42156 + 13 ALA 8 ALA 10 -1.05345 + 14 ALA 15 ALA 18 -0.33502 + 15 ALA 16 ALA 18 -0.66269 + 16 ALA 17 ALA 19 -1.01888 + 17 ALA 18 ALA 20 -0.70778 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.82827 + 2 ALA 2 ALA 5 -0.40782 + 3 ALA 3 ALA 5 -1.33134 + 4 ALA 3 ALA 6 -0.77690 + 5 ALA 4 ALA 6 -1.40957 + 6 ALA 4 ALA 7 -0.48719 + 7 ALA 5 ALA 7 -0.89588 + 8 ALA 5 ALA 8 -0.34522 + 9 ALA 6 ALA 8 -1.00332 + 10 ALA 6 ALA 9 -0.49107 + 11 ALA 7 ALA 9 -1.31698 + 12 ALA 7 ALA 10 -0.42156 + 13 ALA 8 ALA 10 -1.05345 + 14 ALA 15 ALA 18 -0.33502 + 15 ALA 16 ALA 18 -0.66269 + 16 ALA 17 ALA 19 -1.01888 + 17 ALA 18 ALA 20 -0.70778 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 14 ALA 19 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8371941850899 + VDW energy between peptide-group centers: -24.2661896696111 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53097 + 2 ALA 3 ALA 5 -1.42261 + 3 ALA 3 ALA 6 -0.63888 + 4 ALA 4 ALA 6 -1.21711 + 5 ALA 4 ALA 7 -0.67559 + 6 ALA 5 ALA 7 -1.49449 + 7 ALA 5 ALA 8 -0.76652 + 8 ALA 6 ALA 8 -1.21399 + 9 ALA 6 ALA 9 -0.68065 + 10 ALA 7 ALA 9 -1.51339 + 11 ALA 7 ALA 10 -0.49265 + 12 ALA 8 ALA 10 -1.08594 + 13 ALA 15 ALA 18 -0.34753 + 14 ALA 17 ALA 19 -1.05625 + 15 ALA 18 ALA 20 -0.59954 + 16 ALA 19 ALA 21 -0.61658 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53097 + 2 ALA 3 ALA 5 -1.42261 + 3 ALA 3 ALA 6 -0.63888 + 4 ALA 4 ALA 6 -1.21711 + 5 ALA 4 ALA 7 -0.67559 + 6 ALA 5 ALA 7 -1.49449 + 7 ALA 5 ALA 8 -0.76652 + 8 ALA 6 ALA 8 -1.21399 + 9 ALA 6 ALA 9 -0.68065 + 10 ALA 7 ALA 9 -1.51339 + 11 ALA 7 ALA 10 -0.49265 + 12 ALA 8 ALA 10 -1.08594 + 13 ALA 15 ALA 18 -0.34753 + 14 ALA 17 ALA 19 -1.05625 + 15 ALA 18 ALA 20 -0.59954 + 16 ALA 19 ALA 21 -0.61658 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1906530890409 + VDW energy between peptide-group centers: -23.3101656175040 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65984 + 2 ALA 3 ALA 5 -1.37572 + 3 ALA 3 ALA 6 -0.47492 + 4 ALA 4 ALA 6 -1.13895 + 5 ALA 4 ALA 7 -0.51330 + 6 ALA 5 ALA 7 -0.96954 + 7 ALA 5 ALA 8 -0.62641 + 8 ALA 6 ALA 8 -1.42425 + 9 ALA 6 ALA 9 -0.56309 + 10 ALA 7 ALA 9 -1.18087 + 11 ALA 8 ALA 10 -0.71501 + 12 ALA 15 ALA 18 -0.42748 + 13 ALA 16 ALA 18 -0.55759 + 14 ALA 17 ALA 19 -0.97927 + 15 ALA 17 ALA 20 -0.34662 + 16 ALA 18 ALA 20 -1.14060 + 17 ALA 18 ALA 21 -0.43269 + 18 ALA 19 ALA 21 -1.33191 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65984 + 2 ALA 3 ALA 5 -1.37572 + 3 ALA 3 ALA 6 -0.47492 + 4 ALA 4 ALA 6 -1.13895 + 5 ALA 4 ALA 7 -0.51330 + 6 ALA 5 ALA 7 -0.96954 + 7 ALA 5 ALA 8 -0.62641 + 8 ALA 6 ALA 8 -1.42425 + 9 ALA 6 ALA 9 -0.56309 + 10 ALA 7 ALA 9 -1.18087 + 11 ALA 8 ALA 10 -0.71501 + 12 ALA 15 ALA 18 -0.42748 + 13 ALA 16 ALA 18 -0.55759 + 14 ALA 17 ALA 19 -0.97927 + 15 ALA 17 ALA 20 -0.34662 + 16 ALA 18 ALA 20 -1.14060 + 17 ALA 18 ALA 21 -0.43269 + 18 ALA 19 ALA 21 -1.33191 +Helix 1 2 10 +Helix 2 16 22 + UNRES seq: + helix 3 11 + helix 17 23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 17 ALA 21 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0990975379605 + VDW energy between peptide-group centers: -20.9595671352819 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.08870 + 2 ALA 3 ALA 6 -0.43156 + 3 ALA 4 ALA 6 -1.19007 + 4 ALA 4 ALA 7 -0.63771 + 5 ALA 5 ALA 7 -1.43872 + 6 ALA 5 ALA 8 -0.77349 + 7 ALA 6 ALA 8 -1.42547 + 8 ALA 6 ALA 9 -0.32983 + 9 ALA 7 ALA 9 -0.70178 + 10 ALA 16 ALA 18 -0.91606 + 11 ALA 17 ALA 19 -1.02027 + 12 ALA 17 ALA 20 -0.55447 + 13 ALA 18 ALA 20 -1.66339 + 14 ALA 18 ALA 21 -0.70012 + 15 ALA 19 ALA 21 -1.20932 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.08870 + 2 ALA 3 ALA 6 -0.43156 + 3 ALA 4 ALA 6 -1.19007 + 4 ALA 4 ALA 7 -0.63771 + 5 ALA 5 ALA 7 -1.43872 + 6 ALA 5 ALA 8 -0.77349 + 7 ALA 6 ALA 8 -1.42547 + 8 ALA 6 ALA 9 -0.32983 + 9 ALA 7 ALA 9 -0.70178 + 10 ALA 16 ALA 18 -0.91606 + 11 ALA 17 ALA 19 -1.02027 + 12 ALA 17 ALA 20 -0.55447 + 13 ALA 18 ALA 20 -1.66339 + 14 ALA 18 ALA 21 -0.70012 + 15 ALA 19 ALA 21 -1.20932 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5351832230878 + VDW energy between peptide-group centers: -20.0217956824817 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19168 + 2 ALA 3 ALA 6 -0.30997 + 3 ALA 4 ALA 6 -0.93334 + 4 ALA 4 ALA 7 -0.47618 + 5 ALA 5 ALA 7 -2.03218 + 6 ALA 5 ALA 8 -0.53555 + 7 ALA 6 ALA 8 -0.98314 + 8 ALA 6 ALA 9 -0.30649 + 9 ALA 7 ALA 9 -1.25484 + 10 ALA 8 ALA 10 -0.67324 + 11 ALA 17 ALA 19 -1.26889 + 12 ALA 17 ALA 20 -0.45607 + 13 ALA 18 ALA 20 -1.02820 + 14 ALA 19 ALA 21 -0.88599 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19168 + 2 ALA 3 ALA 6 -0.30997 + 3 ALA 4 ALA 6 -0.93334 + 4 ALA 4 ALA 7 -0.47618 + 5 ALA 5 ALA 7 -2.03218 + 6 ALA 5 ALA 8 -0.53555 + 7 ALA 6 ALA 8 -0.98314 + 8 ALA 6 ALA 9 -0.30649 + 9 ALA 7 ALA 9 -1.25484 + 10 ALA 8 ALA 10 -0.67324 + 11 ALA 17 ALA 19 -1.26889 + 12 ALA 17 ALA 20 -0.45607 + 13 ALA 18 ALA 20 -1.02820 + 14 ALA 19 ALA 21 -0.88599 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 5472.49 +Momenta zeroed out, time 5472.49 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 17 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2141320739765 + VDW energy between peptide-group centers: -21.6966204380360 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68077 + 2 ALA 3 ALA 5 -0.82385 + 3 ALA 3 ALA 6 -0.48729 + 4 ALA 4 ALA 6 -1.84554 + 5 ALA 4 ALA 7 -0.63157 + 6 ALA 5 ALA 7 -1.05683 + 7 ALA 5 ALA 8 -0.52909 + 8 ALA 6 ALA 8 -1.64929 + 9 ALA 6 ALA 9 -0.30503 + 10 ALA 7 ALA 9 -0.62393 + 11 ALA 8 ALA 10 -0.99290 + 12 ALA 17 ALA 19 -1.17869 + 13 ALA 17 ALA 20 -0.33981 + 14 ALA 18 ALA 20 -0.81318 + 15 ALA 19 ALA 21 -0.57893 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68077 + 2 ALA 3 ALA 5 -0.82385 + 3 ALA 3 ALA 6 -0.48729 + 4 ALA 4 ALA 6 -1.84554 + 5 ALA 4 ALA 7 -0.63157 + 6 ALA 5 ALA 7 -1.05683 + 7 ALA 5 ALA 8 -0.52909 + 8 ALA 6 ALA 8 -1.64929 + 9 ALA 6 ALA 9 -0.30503 + 10 ALA 7 ALA 9 -0.62393 + 11 ALA 8 ALA 10 -0.99290 + 12 ALA 17 ALA 19 -1.17869 + 13 ALA 17 ALA 20 -0.33981 + 14 ALA 18 ALA 20 -0.81318 + 15 ALA 19 ALA 21 -0.57893 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.1544946653897 + VDW energy between peptide-group centers: -24.6441836074921 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52117 + 2 ALA 3 ALA 5 -1.21135 + 3 ALA 3 ALA 6 -0.47642 + 4 ALA 4 ALA 6 -1.12903 + 5 ALA 4 ALA 7 -0.66126 + 6 ALA 5 ALA 7 -1.50111 + 7 ALA 5 ALA 8 -0.52955 + 8 ALA 6 ALA 8 -1.05162 + 9 ALA 6 ALA 9 -0.33346 + 10 ALA 7 ALA 9 -1.10555 + 11 ALA 8 ALA 10 -0.82918 + 12 ALA 17 ALA 19 -1.25496 + 13 ALA 17 ALA 20 -0.57100 + 14 ALA 18 ALA 20 -1.17714 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52117 + 2 ALA 3 ALA 5 -1.21135 + 3 ALA 3 ALA 6 -0.47642 + 4 ALA 4 ALA 6 -1.12903 + 5 ALA 4 ALA 7 -0.66126 + 6 ALA 5 ALA 7 -1.50111 + 7 ALA 5 ALA 8 -0.52955 + 8 ALA 6 ALA 8 -1.05162 + 9 ALA 6 ALA 9 -0.33346 + 10 ALA 7 ALA 9 -1.10555 + 11 ALA 8 ALA 10 -0.82918 + 12 ALA 17 ALA 19 -1.25496 + 13 ALA 17 ALA 20 -0.57100 + 14 ALA 18 ALA 20 -1.17714 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0200181973471 + VDW energy between peptide-group centers: -23.7779293854000 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61349 + 2 ALA 3 ALA 5 -1.78437 + 3 ALA 3 ALA 6 -0.84008 + 4 ALA 4 ALA 6 -1.25115 + 5 ALA 4 ALA 7 -0.67199 + 6 ALA 5 ALA 7 -1.42826 + 7 ALA 5 ALA 8 -0.52900 + 8 ALA 6 ALA 8 -0.98416 + 9 ALA 7 ALA 9 -0.96578 + 10 ALA 8 ALA 10 -0.95699 + 11 ALA 15 ALA 18 -0.34303 + 12 ALA 16 ALA 18 -0.54670 + 13 ALA 17 ALA 19 -0.69727 + 14 ALA 17 ALA 20 -0.41205 + 15 ALA 18 ALA 20 -1.35480 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61349 + 2 ALA 3 ALA 5 -1.78437 + 3 ALA 3 ALA 6 -0.84008 + 4 ALA 4 ALA 6 -1.25115 + 5 ALA 4 ALA 7 -0.67199 + 6 ALA 5 ALA 7 -1.42826 + 7 ALA 5 ALA 8 -0.52900 + 8 ALA 6 ALA 8 -0.98416 + 9 ALA 7 ALA 9 -0.96578 + 10 ALA 8 ALA 10 -0.95699 + 11 ALA 15 ALA 18 -0.34303 + 12 ALA 16 ALA 18 -0.54670 + 13 ALA 17 ALA 19 -0.69727 + 14 ALA 17 ALA 20 -0.41205 + 15 ALA 18 ALA 20 -1.35480 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.6868083703676 + VDW energy between peptide-group centers: -23.6889050590175 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73392 + 2 ALA 3 ALA 5 -1.40768 + 3 ALA 3 ALA 6 -0.77338 + 4 ALA 4 ALA 6 -1.63111 + 5 ALA 4 ALA 7 -0.86754 + 6 ALA 5 ALA 7 -1.37837 + 7 ALA 5 ALA 8 -0.66141 + 8 ALA 6 ALA 8 -1.18372 + 9 ALA 6 ALA 9 -0.51241 + 10 ALA 7 ALA 9 -1.09251 + 11 ALA 7 ALA 10 -0.41884 + 12 ALA 8 ALA 10 -1.02360 + 13 ALA 17 ALA 19 -1.33957 + 14 ALA 17 ALA 20 -0.56591 + 15 ALA 18 ALA 20 -1.11244 + 16 ALA 19 ALA 21 -1.15971 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73392 + 2 ALA 3 ALA 5 -1.40768 + 3 ALA 3 ALA 6 -0.77338 + 4 ALA 4 ALA 6 -1.63111 + 5 ALA 4 ALA 7 -0.86754 + 6 ALA 5 ALA 7 -1.37837 + 7 ALA 5 ALA 8 -0.66141 + 8 ALA 6 ALA 8 -1.18372 + 9 ALA 6 ALA 9 -0.51241 + 10 ALA 7 ALA 9 -1.09251 + 11 ALA 7 ALA 10 -0.41884 + 12 ALA 8 ALA 10 -1.02360 + 13 ALA 17 ALA 19 -1.33957 + 14 ALA 17 ALA 20 -0.56591 + 15 ALA 18 ALA 20 -1.11244 + 16 ALA 19 ALA 21 -1.15971 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 13 ALA 15 + 23 ALA 13 ALA 18 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4867356574784 + VDW energy between peptide-group centers: -26.7021734264219 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.94571 + 2 ALA 3 ALA 5 -0.93518 + 3 ALA 3 ALA 6 -0.51044 + 4 ALA 4 ALA 6 -1.46325 + 5 ALA 4 ALA 7 -0.93307 + 6 ALA 5 ALA 7 -1.27802 + 7 ALA 5 ALA 8 -0.70231 + 8 ALA 6 ALA 8 -1.31051 + 9 ALA 6 ALA 9 -0.62156 + 10 ALA 7 ALA 9 -1.10680 + 11 ALA 7 ALA 10 -0.37520 + 12 ALA 8 ALA 10 -0.88115 + 13 ALA 14 ALA 18 -0.32462 + 14 ALA 15 ALA 17 -0.56265 + 15 ALA 15 ALA 18 -0.34135 + 16 ALA 17 ALA 19 -0.95737 + 17 ALA 18 ALA 20 -0.84234 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.94571 + 2 ALA 3 ALA 5 -0.93518 + 3 ALA 3 ALA 6 -0.51044 + 4 ALA 4 ALA 6 -1.46325 + 5 ALA 4 ALA 7 -0.93307 + 6 ALA 5 ALA 7 -1.27802 + 7 ALA 5 ALA 8 -0.70231 + 8 ALA 6 ALA 8 -1.31051 + 9 ALA 6 ALA 9 -0.62156 + 10 ALA 7 ALA 9 -1.10680 + 11 ALA 7 ALA 10 -0.37520 + 12 ALA 8 ALA 10 -0.88115 + 13 ALA 14 ALA 18 -0.32462 + 14 ALA 15 ALA 17 -0.56265 + 15 ALA 15 ALA 18 -0.34135 + 16 ALA 17 ALA 19 -0.95737 + 17 ALA 18 ALA 20 -0.84234 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 13 ALA 18 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.4452154843709 + VDW energy between peptide-group centers: -22.4244819759291 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73877 + 2 ALA 2 ALA 5 -0.33575 + 3 ALA 3 ALA 5 -1.77787 + 4 ALA 3 ALA 6 -0.81318 + 5 ALA 4 ALA 6 -1.12659 + 6 ALA 4 ALA 7 -0.64138 + 7 ALA 5 ALA 7 -1.46564 + 8 ALA 5 ALA 8 -0.73847 + 9 ALA 6 ALA 8 -1.36303 + 10 ALA 6 ALA 9 -0.61158 + 11 ALA 7 ALA 9 -1.39644 + 12 ALA 8 ALA 10 -0.63174 + 13 ALA 14 ALA 18 -0.36113 + 14 ALA 15 ALA 17 -0.96793 + 15 ALA 17 ALA 19 -1.65785 + 16 ALA 17 ALA 20 -0.43135 + 17 ALA 18 ALA 20 -0.91998 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73877 + 2 ALA 2 ALA 5 -0.33575 + 3 ALA 3 ALA 5 -1.77787 + 4 ALA 3 ALA 6 -0.81318 + 5 ALA 4 ALA 6 -1.12659 + 6 ALA 4 ALA 7 -0.64138 + 7 ALA 5 ALA 7 -1.46564 + 8 ALA 5 ALA 8 -0.73847 + 9 ALA 6 ALA 8 -1.36303 + 10 ALA 6 ALA 9 -0.61158 + 11 ALA 7 ALA 9 -1.39644 + 12 ALA 8 ALA 10 -0.63174 + 13 ALA 14 ALA 18 -0.36113 + 14 ALA 15 ALA 17 -0.96793 + 15 ALA 17 ALA 19 -1.65785 + 16 ALA 17 ALA 20 -0.43135 + 17 ALA 18 ALA 20 -0.91998 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.9363472657415 + VDW energy between peptide-group centers: -23.7722243994468 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52248 + 2 ALA 3 ALA 5 -1.51985 + 3 ALA 3 ALA 6 -0.56412 + 4 ALA 4 ALA 6 -1.13279 + 5 ALA 4 ALA 7 -0.46775 + 6 ALA 5 ALA 7 -1.52667 + 7 ALA 5 ALA 8 -0.66163 + 8 ALA 6 ALA 8 -1.35323 + 9 ALA 6 ALA 9 -0.74325 + 10 ALA 7 ALA 9 -1.43052 + 11 ALA 8 ALA 10 -0.59657 + 12 ALA 14 ALA 18 -0.71197 + 13 ALA 15 ALA 17 -0.87532 + 14 ALA 15 ALA 18 -0.54194 + 15 ALA 17 ALA 19 -0.86063 + 16 ALA 17 ALA 20 -0.30664 + 17 ALA 18 ALA 20 -1.09382 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52248 + 2 ALA 3 ALA 5 -1.51985 + 3 ALA 3 ALA 6 -0.56412 + 4 ALA 4 ALA 6 -1.13279 + 5 ALA 4 ALA 7 -0.46775 + 6 ALA 5 ALA 7 -1.52667 + 7 ALA 5 ALA 8 -0.66163 + 8 ALA 6 ALA 8 -1.35323 + 9 ALA 6 ALA 9 -0.74325 + 10 ALA 7 ALA 9 -1.43052 + 11 ALA 8 ALA 10 -0.59657 + 12 ALA 14 ALA 18 -0.71197 + 13 ALA 15 ALA 17 -0.87532 + 14 ALA 17 ALA 19 -0.86063 + 15 ALA 17 ALA 20 -0.30664 + 16 ALA 18 ALA 20 -1.09382 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1494665620618 + VDW energy between peptide-group centers: -23.6624328703226 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68656 + 2 ALA 3 ALA 5 -1.16761 + 3 ALA 3 ALA 6 -0.61105 + 4 ALA 4 ALA 6 -1.35037 + 5 ALA 4 ALA 7 -0.49075 + 6 ALA 5 ALA 7 -0.96078 + 7 ALA 5 ALA 8 -0.45110 + 8 ALA 6 ALA 8 -1.23001 + 9 ALA 6 ALA 9 -0.55549 + 10 ALA 7 ALA 9 -1.02982 + 11 ALA 7 ALA 10 -0.33359 + 12 ALA 8 ALA 10 -0.89191 + 13 ALA 17 ALA 19 -0.88268 + 14 ALA 17 ALA 20 -0.39588 + 15 ALA 18 ALA 20 -1.26079 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68656 + 2 ALA 3 ALA 5 -1.16761 + 3 ALA 3 ALA 6 -0.61105 + 4 ALA 4 ALA 6 -1.35037 + 5 ALA 4 ALA 7 -0.49075 + 6 ALA 5 ALA 7 -0.96078 + 7 ALA 5 ALA 8 -0.45110 + 8 ALA 6 ALA 8 -1.23001 + 9 ALA 6 ALA 9 -0.55549 + 10 ALA 7 ALA 9 -1.02982 + 11 ALA 7 ALA 10 -0.33359 + 12 ALA 8 ALA 10 -0.89191 + 13 ALA 17 ALA 19 -0.88268 + 14 ALA 17 ALA 20 -0.39588 + 15 ALA 18 ALA 20 -1.26079 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.7103021674564 + VDW energy between peptide-group centers: -19.3584119296248 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72887 + 2 ALA 2 ALA 5 -0.32189 + 3 ALA 3 ALA 5 -1.69578 + 4 ALA 3 ALA 6 -0.82027 + 5 ALA 4 ALA 6 -1.33163 + 6 ALA 4 ALA 7 -1.02384 + 7 ALA 5 ALA 7 -1.76100 + 8 ALA 5 ALA 8 -0.81702 + 9 ALA 6 ALA 8 -1.24137 + 10 ALA 6 ALA 9 -0.51438 + 11 ALA 7 ALA 9 -1.31996 + 12 ALA 7 ALA 10 -0.41480 + 13 ALA 8 ALA 10 -0.89445 + 14 ALA 17 ALA 19 -1.11571 + 15 ALA 17 ALA 20 -0.59988 + 16 ALA 18 ALA 20 -1.35963 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72887 + 2 ALA 2 ALA 5 -0.32189 + 3 ALA 3 ALA 5 -1.69578 + 4 ALA 3 ALA 6 -0.82027 + 5 ALA 4 ALA 6 -1.33163 + 6 ALA 4 ALA 7 -1.02384 + 7 ALA 5 ALA 7 -1.76100 + 8 ALA 5 ALA 8 -0.81702 + 9 ALA 6 ALA 8 -1.24137 + 10 ALA 6 ALA 9 -0.51438 + 11 ALA 7 ALA 9 -1.31996 + 12 ALA 7 ALA 10 -0.41480 + 13 ALA 8 ALA 10 -0.89445 + 14 ALA 17 ALA 19 -1.11571 + 15 ALA 17 ALA 20 -0.59988 + 16 ALA 18 ALA 20 -1.35963 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 14 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.4910597693165 + VDW energy between peptide-group centers: -22.9923478413504 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.07912 + 2 ALA 3 ALA 5 -0.98013 + 3 ALA 3 ALA 6 -0.42082 + 4 ALA 4 ALA 6 -1.42815 + 5 ALA 4 ALA 7 -0.46589 + 6 ALA 5 ALA 7 -0.94867 + 7 ALA 5 ALA 8 -0.38967 + 8 ALA 6 ALA 8 -1.11285 + 9 ALA 6 ALA 9 -0.57983 + 10 ALA 7 ALA 9 -1.12950 + 11 ALA 7 ALA 10 -0.48217 + 12 ALA 8 ALA 10 -0.99643 + 13 ALA 17 ALA 19 -1.10534 + 14 ALA 17 ALA 20 -0.50805 + 15 ALA 18 ALA 20 -1.15735 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.07912 + 2 ALA 3 ALA 5 -0.98013 + 3 ALA 3 ALA 6 -0.42082 + 4 ALA 4 ALA 6 -1.42815 + 5 ALA 4 ALA 7 -0.46589 + 6 ALA 5 ALA 7 -0.94867 + 7 ALA 5 ALA 8 -0.38967 + 8 ALA 6 ALA 8 -1.11285 + 9 ALA 6 ALA 9 -0.57983 + 10 ALA 7 ALA 9 -1.12950 + 11 ALA 7 ALA 10 -0.48217 + 12 ALA 8 ALA 10 -0.99643 + 13 ALA 17 ALA 19 -1.10534 + 14 ALA 17 ALA 20 -0.50805 + 15 ALA 18 ALA 20 -1.15735 +Helix 1 2 11 + UNRES seq: + helix 3 12 +Velocities reset to random values, time 5561.62 +Momenta zeroed out, time 5561.62 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1137585923792 + VDW energy between peptide-group centers: -21.5800006735458 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.09101 + 2 ALA 2 ALA 5 -0.50828 + 3 ALA 3 ALA 5 -1.47562 + 4 ALA 3 ALA 6 -0.70370 + 5 ALA 4 ALA 6 -1.48649 + 6 ALA 4 ALA 7 -0.72298 + 7 ALA 5 ALA 7 -1.51503 + 8 ALA 5 ALA 8 -0.52217 + 9 ALA 6 ALA 8 -1.14315 + 10 ALA 6 ALA 9 -0.45793 + 11 ALA 7 ALA 9 -1.28905 + 12 ALA 7 ALA 10 -0.67331 + 13 ALA 8 ALA 10 -1.30204 + 14 ALA 16 ALA 18 -0.58053 + 15 ALA 17 ALA 19 -1.07199 + 16 ALA 17 ALA 20 -0.43204 + 17 ALA 18 ALA 20 -0.82456 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.09101 + 2 ALA 2 ALA 5 -0.50828 + 3 ALA 3 ALA 5 -1.47562 + 4 ALA 3 ALA 6 -0.70370 + 5 ALA 4 ALA 6 -1.48649 + 6 ALA 4 ALA 7 -0.72298 + 7 ALA 5 ALA 7 -1.51503 + 8 ALA 5 ALA 8 -0.52217 + 9 ALA 6 ALA 8 -1.14315 + 10 ALA 6 ALA 9 -0.45793 + 11 ALA 7 ALA 9 -1.28905 + 12 ALA 7 ALA 10 -0.67331 + 13 ALA 8 ALA 10 -1.30204 + 14 ALA 16 ALA 18 -0.58053 + 15 ALA 17 ALA 19 -1.07199 + 16 ALA 17 ALA 20 -0.43204 + 17 ALA 18 ALA 20 -0.82456 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 17 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8960183721391 + VDW energy between peptide-group centers: -23.2707656037565 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.09899 + 2 ALA 2 ALA 5 -0.33496 + 3 ALA 3 ALA 5 -0.94014 + 4 ALA 3 ALA 6 -0.44562 + 5 ALA 4 ALA 6 -1.23888 + 6 ALA 4 ALA 7 -0.80343 + 7 ALA 5 ALA 7 -1.54558 + 8 ALA 5 ALA 8 -0.82992 + 9 ALA 6 ALA 8 -1.59960 + 10 ALA 6 ALA 9 -0.74742 + 11 ALA 7 ALA 9 -1.30969 + 12 ALA 7 ALA 10 -0.49002 + 13 ALA 8 ALA 10 -1.05468 + 14 ALA 16 ALA 18 -0.78298 + 15 ALA 17 ALA 19 -1.06673 + 16 ALA 18 ALA 20 -0.68095 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.09899 + 2 ALA 2 ALA 5 -0.33496 + 3 ALA 3 ALA 5 -0.94014 + 4 ALA 3 ALA 6 -0.44562 + 5 ALA 4 ALA 6 -1.23888 + 6 ALA 4 ALA 7 -0.80343 + 7 ALA 5 ALA 7 -1.54558 + 8 ALA 5 ALA 8 -0.82992 + 9 ALA 6 ALA 8 -1.59960 + 10 ALA 6 ALA 9 -0.74742 + 11 ALA 7 ALA 9 -1.30969 + 12 ALA 7 ALA 10 -0.49002 + 13 ALA 8 ALA 10 -1.05468 + 14 ALA 16 ALA 18 -0.78298 + 15 ALA 17 ALA 19 -1.06673 + 16 ALA 18 ALA 20 -0.68095 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 17 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 16 ALA 20 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -21.0858414619976 + VDW energy between peptide-group centers: -21.4891878118304 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.01581 + 2 ALA 2 ALA 5 -0.35264 + 3 ALA 3 ALA 5 -1.28891 + 4 ALA 3 ALA 6 -0.54187 + 5 ALA 4 ALA 6 -1.45898 + 6 ALA 4 ALA 7 -0.66003 + 7 ALA 5 ALA 7 -1.29019 + 8 ALA 5 ALA 8 -0.58360 + 9 ALA 6 ALA 8 -1.31082 + 10 ALA 6 ALA 9 -0.33154 + 11 ALA 7 ALA 9 -0.96166 + 12 ALA 7 ALA 10 -0.35132 + 13 ALA 8 ALA 10 -1.21654 + 14 ALA 15 ALA 18 -0.45283 + 15 ALA 16 ALA 18 -1.07682 + 16 ALA 16 ALA 19 -0.50274 + 17 ALA 17 ALA 19 -2.00025 + 18 ALA 17 ALA 20 -0.89283 + 19 ALA 18 ALA 20 -1.38889 + 20 ALA 19 ALA 21 -0.88834 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.01581 + 2 ALA 2 ALA 5 -0.35264 + 3 ALA 3 ALA 5 -1.28891 + 4 ALA 3 ALA 6 -0.54187 + 5 ALA 4 ALA 6 -1.45898 + 6 ALA 4 ALA 7 -0.66003 + 7 ALA 5 ALA 7 -1.29019 + 8 ALA 5 ALA 8 -0.58360 + 9 ALA 6 ALA 8 -1.31082 + 10 ALA 6 ALA 9 -0.33154 + 11 ALA 7 ALA 9 -0.96166 + 12 ALA 7 ALA 10 -0.35132 + 13 ALA 8 ALA 10 -1.21654 + 14 ALA 15 ALA 18 -0.45283 + 15 ALA 16 ALA 18 -1.07682 + 16 ALA 16 ALA 19 -0.50274 + 17 ALA 17 ALA 19 -2.00025 + 18 ALA 17 ALA 20 -0.89283 + 19 ALA 18 ALA 20 -1.38889 + 20 ALA 19 ALA 21 -0.88834 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 17 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9429636640466 + VDW energy between peptide-group centers: -22.5789426496327 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61733 + 2 ALA 3 ALA 5 -1.15711 + 3 ALA 3 ALA 6 -0.54644 + 4 ALA 4 ALA 6 -1.34170 + 5 ALA 4 ALA 7 -0.58837 + 6 ALA 5 ALA 7 -1.34275 + 7 ALA 5 ALA 8 -0.64144 + 8 ALA 6 ALA 8 -1.36137 + 9 ALA 7 ALA 9 -0.68665 + 10 ALA 8 ALA 10 -1.13612 + 11 ALA 16 ALA 18 -0.76847 + 12 ALA 17 ALA 19 -0.90038 + 13 ALA 17 ALA 20 -0.30834 + 14 ALA 18 ALA 20 -1.05648 + 15 ALA 19 ALA 21 -0.72375 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61733 + 2 ALA 3 ALA 5 -1.15711 + 3 ALA 3 ALA 6 -0.54644 + 4 ALA 4 ALA 6 -1.34170 + 5 ALA 4 ALA 7 -0.58837 + 6 ALA 5 ALA 7 -1.34275 + 7 ALA 5 ALA 8 -0.64144 + 8 ALA 6 ALA 8 -1.36137 + 9 ALA 7 ALA 9 -0.68665 + 10 ALA 8 ALA 10 -1.13612 + 11 ALA 16 ALA 18 -0.76847 + 12 ALA 17 ALA 19 -0.90038 + 13 ALA 17 ALA 20 -0.30834 + 14 ALA 18 ALA 20 -1.05648 + 15 ALA 19 ALA 21 -0.72375 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.2487341102374 + VDW energy between peptide-group centers: -22.4778654095604 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.12932 + 2 ALA 3 ALA 6 -0.44606 + 3 ALA 4 ALA 6 -1.08938 + 4 ALA 4 ALA 7 -0.57213 + 5 ALA 5 ALA 7 -1.67407 + 6 ALA 5 ALA 8 -0.60973 + 7 ALA 6 ALA 8 -1.20324 + 8 ALA 6 ALA 9 -0.36955 + 9 ALA 7 ALA 9 -1.03600 + 10 ALA 7 ALA 10 -0.37827 + 11 ALA 8 ALA 10 -1.10830 + 12 ALA 15 ALA 18 -0.32333 + 13 ALA 16 ALA 18 -0.56534 + 14 ALA 17 ALA 19 -1.11005 + 15 ALA 17 ALA 20 -0.35806 + 16 ALA 18 ALA 20 -1.09233 + 17 ALA 19 ALA 21 -0.57113 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.12932 + 2 ALA 3 ALA 6 -0.44606 + 3 ALA 4 ALA 6 -1.08938 + 4 ALA 4 ALA 7 -0.57213 + 5 ALA 5 ALA 7 -1.67407 + 6 ALA 5 ALA 8 -0.60973 + 7 ALA 6 ALA 8 -1.20324 + 8 ALA 6 ALA 9 -0.36955 + 9 ALA 7 ALA 9 -1.03600 + 10 ALA 7 ALA 10 -0.37827 + 11 ALA 8 ALA 10 -1.10830 + 12 ALA 15 ALA 18 -0.32333 + 13 ALA 16 ALA 18 -0.56534 + 14 ALA 17 ALA 19 -1.11005 + 15 ALA 17 ALA 20 -0.35806 + 16 ALA 18 ALA 20 -1.09233 + 17 ALA 19 ALA 21 -0.57113 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8240330611468 + VDW energy between peptide-group centers: -25.0387952115481 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51781 + 2 ALA 3 ALA 5 -1.25647 + 3 ALA 3 ALA 6 -0.49428 + 4 ALA 4 ALA 6 -0.94808 + 5 ALA 4 ALA 7 -0.67498 + 6 ALA 5 ALA 7 -1.42471 + 7 ALA 5 ALA 8 -0.46037 + 8 ALA 6 ALA 8 -0.83060 + 9 ALA 6 ALA 9 -0.42344 + 10 ALA 7 ALA 9 -1.47108 + 11 ALA 7 ALA 10 -0.34544 + 12 ALA 8 ALA 10 -0.68818 + 13 ALA 14 ALA 18 -0.30388 + 14 ALA 15 ALA 17 -0.56050 + 15 ALA 17 ALA 19 -1.31949 + 16 ALA 17 ALA 20 -0.41780 + 17 ALA 18 ALA 20 -0.83840 + 18 ALA 19 ALA 21 -1.16783 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51781 + 2 ALA 3 ALA 5 -1.25647 + 3 ALA 3 ALA 6 -0.49428 + 4 ALA 4 ALA 6 -0.94808 + 5 ALA 4 ALA 7 -0.67498 + 6 ALA 5 ALA 7 -1.42471 + 7 ALA 5 ALA 8 -0.46037 + 8 ALA 6 ALA 8 -0.83060 + 9 ALA 6 ALA 9 -0.42344 + 10 ALA 7 ALA 9 -1.47108 + 11 ALA 7 ALA 10 -0.34544 + 12 ALA 8 ALA 10 -0.68818 + 13 ALA 14 ALA 18 -0.30388 + 14 ALA 15 ALA 17 -0.56050 + 15 ALA 17 ALA 19 -1.31949 + 16 ALA 17 ALA 20 -0.41780 + 17 ALA 18 ALA 20 -0.83840 + 18 ALA 19 ALA 21 -1.16783 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 15 ALA 19 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.2449262386997 + VDW energy between peptide-group centers: -22.6597335429787 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.39984 + 2 ALA 3 ALA 6 -0.74627 + 3 ALA 4 ALA 6 -1.45406 + 4 ALA 4 ALA 7 -0.52276 + 5 ALA 5 ALA 7 -0.99454 + 6 ALA 5 ALA 8 -0.47376 + 7 ALA 6 ALA 8 -1.64741 + 8 ALA 6 ALA 9 -0.72159 + 9 ALA 7 ALA 9 -1.61582 + 10 ALA 7 ALA 10 -0.47554 + 11 ALA 8 ALA 10 -1.14226 + 12 ALA 14 ALA 18 -0.38297 + 13 ALA 15 ALA 18 -0.44802 + 14 ALA 16 ALA 18 -0.67873 + 15 ALA 17 ALA 19 -1.28684 + 16 ALA 17 ALA 20 -0.55973 + 17 ALA 18 ALA 20 -1.02126 + 18 ALA 19 ALA 21 -0.53678 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.39984 + 2 ALA 3 ALA 6 -0.74627 + 3 ALA 4 ALA 6 -1.45406 + 4 ALA 4 ALA 7 -0.52276 + 5 ALA 5 ALA 7 -0.99454 + 6 ALA 5 ALA 8 -0.47376 + 7 ALA 6 ALA 8 -1.64741 + 8 ALA 6 ALA 9 -0.72159 + 9 ALA 7 ALA 9 -1.61582 + 10 ALA 7 ALA 10 -0.47554 + 11 ALA 8 ALA 10 -1.14226 + 12 ALA 15 ALA 18 -0.44802 + 13 ALA 16 ALA 18 -0.67873 + 14 ALA 17 ALA 19 -1.28684 + 15 ALA 17 ALA 20 -0.55973 + 16 ALA 18 ALA 20 -1.02126 + 17 ALA 19 ALA 21 -0.53678 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8058374572674 + VDW energy between peptide-group centers: -21.2857507238490 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.55728 + 2 ALA 3 ALA 6 -0.38843 + 3 ALA 4 ALA 6 -0.70128 + 4 ALA 5 ALA 7 -1.23982 + 5 ALA 5 ALA 8 -0.61582 + 6 ALA 6 ALA 8 -1.27390 + 7 ALA 6 ALA 9 -0.53817 + 8 ALA 7 ALA 9 -1.25366 + 9 ALA 8 ALA 10 -0.59260 + 10 ALA 17 ALA 19 -0.98452 + 11 ALA 18 ALA 20 -0.80163 + 12 ALA 19 ALA 21 -0.53723 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.55728 + 2 ALA 3 ALA 6 -0.38843 + 3 ALA 4 ALA 6 -0.70128 + 4 ALA 5 ALA 7 -1.23982 + 5 ALA 5 ALA 8 -0.61582 + 6 ALA 6 ALA 8 -1.27390 + 7 ALA 6 ALA 9 -0.53817 + 8 ALA 7 ALA 9 -1.25366 + 9 ALA 8 ALA 10 -0.59260 + 10 ALA 17 ALA 19 -0.98452 + 11 ALA 18 ALA 20 -0.80163 + 12 ALA 19 ALA 21 -0.53723 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 16 ALA 20 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.5710717945385 + VDW energy between peptide-group centers: -19.6956914747148 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.31302 + 2 ALA 3 ALA 6 -0.49595 + 3 ALA 4 ALA 6 -1.09489 + 4 ALA 4 ALA 7 -0.53029 + 5 ALA 5 ALA 7 -1.16764 + 6 ALA 5 ALA 8 -0.61703 + 7 ALA 6 ALA 8 -1.34071 + 8 ALA 6 ALA 9 -0.84054 + 9 ALA 7 ALA 9 -1.60210 + 10 ALA 16 ALA 18 -0.65381 + 11 ALA 16 ALA 19 -0.40615 + 12 ALA 17 ALA 19 -1.57955 + 13 ALA 17 ALA 20 -0.59902 + 14 ALA 18 ALA 20 -1.12040 + 15 ALA 19 ALA 21 -0.66362 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.31302 + 2 ALA 3 ALA 6 -0.49595 + 3 ALA 4 ALA 6 -1.09489 + 4 ALA 4 ALA 7 -0.53029 + 5 ALA 5 ALA 7 -1.16764 + 6 ALA 5 ALA 8 -0.61703 + 7 ALA 6 ALA 8 -1.34071 + 8 ALA 6 ALA 9 -0.84054 + 9 ALA 7 ALA 9 -1.60210 + 10 ALA 16 ALA 18 -0.65381 + 11 ALA 16 ALA 19 -0.40615 + 12 ALA 17 ALA 19 -1.57955 + 13 ALA 17 ALA 20 -0.59902 + 14 ALA 18 ALA 20 -1.12040 + 15 ALA 19 ALA 21 -0.66362 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 18 + 25 ALA 14 ALA 19 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 15 ALA 19 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0024959534351 + VDW energy between peptide-group centers: -23.5695087134105 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.55140 + 2 ALA 3 ALA 6 -0.59585 + 3 ALA 4 ALA 6 -1.13096 + 4 ALA 4 ALA 7 -0.64714 + 5 ALA 5 ALA 7 -1.48021 + 6 ALA 5 ALA 8 -0.53682 + 7 ALA 6 ALA 8 -0.99448 + 8 ALA 6 ALA 9 -0.52115 + 9 ALA 7 ALA 9 -1.54585 + 10 ALA 7 ALA 10 -0.30683 + 11 ALA 8 ALA 10 -0.71884 + 12 ALA 15 ALA 19 -0.43223 + 13 ALA 16 ALA 18 -1.10340 + 14 ALA 16 ALA 19 -0.50603 + 15 ALA 17 ALA 19 -1.28226 + 16 ALA 17 ALA 20 -0.30312 + 17 ALA 18 ALA 20 -0.70508 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.55140 + 2 ALA 3 ALA 6 -0.59585 + 3 ALA 4 ALA 6 -1.13096 + 4 ALA 4 ALA 7 -0.64714 + 5 ALA 5 ALA 7 -1.48021 + 6 ALA 5 ALA 8 -0.53682 + 7 ALA 6 ALA 8 -0.99448 + 8 ALA 6 ALA 9 -0.52115 + 9 ALA 7 ALA 9 -1.54585 + 10 ALA 7 ALA 10 -0.30683 + 11 ALA 8 ALA 10 -0.71884 + 12 ALA 15 ALA 19 -0.43223 + 13 ALA 16 ALA 18 -1.10340 + 14 ALA 16 ALA 19 -0.50603 + 15 ALA 17 ALA 19 -1.28226 + 16 ALA 17 ALA 20 -0.30312 + 17 ALA 18 ALA 20 -0.70508 +Helix 1 3 11 + UNRES seq: + helix 4 12 +Velocities reset to random values, time 5659.95 +Momenta zeroed out, time 5659.95 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 ALA 11 ALA 13 + 22 ALA 11 ALA 14 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 17 + 27 ALA 14 ALA 18 + 28 ALA 14 ALA 19 + 29 ALA 15 ALA 17 + 30 ALA 15 ALA 18 + 31 ALA 15 ALA 19 + 32 ALA 16 ALA 18 + 33 ALA 16 ALA 19 + 34 ALA 17 ALA 19 + 35 ALA 17 ALA 20 + 36 ALA 18 ALA 20 + 37 ALA 18 ALA 21 + 38 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.9541097915403 + VDW energy between peptide-group centers: -22.7475547583405 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.43363 + 2 ALA 3 ALA 6 -0.75335 + 3 ALA 4 ALA 6 -1.46893 + 4 ALA 4 ALA 7 -0.72488 + 5 ALA 5 ALA 7 -1.38795 + 6 ALA 5 ALA 8 -0.67892 + 7 ALA 6 ALA 8 -1.40849 + 8 ALA 6 ALA 9 -0.62234 + 9 ALA 7 ALA 9 -1.30738 + 10 ALA 7 ALA 10 -0.46496 + 11 ALA 8 ALA 10 -1.06863 + 12 ALA 17 ALA 19 -1.92406 + 13 ALA 18 ALA 20 -0.50851 + 14 ALA 19 ALA 21 -0.84725 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.43363 + 2 ALA 3 ALA 6 -0.75335 + 3 ALA 4 ALA 6 -1.46893 + 4 ALA 4 ALA 7 -0.72488 + 5 ALA 5 ALA 7 -1.38795 + 6 ALA 5 ALA 8 -0.67892 + 7 ALA 6 ALA 8 -1.40849 + 8 ALA 6 ALA 9 -0.62234 + 9 ALA 7 ALA 9 -1.30738 + 10 ALA 7 ALA 10 -0.46496 + 11 ALA 8 ALA 10 -1.06863 + 12 ALA 17 ALA 19 -1.92406 + 13 ALA 18 ALA 20 -0.50851 + 14 ALA 19 ALA 21 -0.84725 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5421050723386 + VDW energy between peptide-group centers: -22.9917910055961 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.60411 + 2 ALA 3 ALA 6 -0.89084 + 3 ALA 4 ALA 6 -1.27197 + 4 ALA 4 ALA 7 -0.68387 + 5 ALA 5 ALA 7 -1.32405 + 6 ALA 6 ALA 8 -0.73914 + 7 ALA 7 ALA 9 -1.02805 + 8 ALA 8 ALA 10 -0.75631 + 9 ALA 15 ALA 18 -0.35850 + 10 ALA 17 ALA 19 -1.23027 + 11 ALA 18 ALA 20 -0.95659 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.60411 + 2 ALA 3 ALA 6 -0.89084 + 3 ALA 4 ALA 6 -1.27197 + 4 ALA 4 ALA 7 -0.68387 + 5 ALA 5 ALA 7 -1.32405 + 6 ALA 6 ALA 8 -0.73914 + 7 ALA 7 ALA 9 -1.02805 + 8 ALA 8 ALA 10 -0.75631 + 9 ALA 15 ALA 18 -0.35850 + 10 ALA 17 ALA 19 -1.23027 + 11 ALA 18 ALA 20 -0.95659 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.6005323029639 + VDW energy between peptide-group centers: -22.1620239445645 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99674 + 2 ALA 3 ALA 6 -0.38644 + 3 ALA 4 ALA 6 -1.32816 + 4 ALA 4 ALA 7 -0.67219 + 5 ALA 5 ALA 7 -1.39520 + 6 ALA 5 ALA 8 -0.54765 + 7 ALA 6 ALA 8 -1.30363 + 8 ALA 6 ALA 9 -0.41093 + 9 ALA 7 ALA 9 -1.03667 + 10 ALA 8 ALA 10 -0.69085 + 11 ALA 17 ALA 19 -1.48829 + 12 ALA 17 ALA 20 -0.38827 + 13 ALA 18 ALA 20 -0.76036 + 14 ALA 19 ALA 21 -0.72368 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99674 + 2 ALA 3 ALA 6 -0.38644 + 3 ALA 4 ALA 6 -1.32816 + 4 ALA 4 ALA 7 -0.67219 + 5 ALA 5 ALA 7 -1.39520 + 6 ALA 5 ALA 8 -0.54765 + 7 ALA 6 ALA 8 -1.30363 + 8 ALA 6 ALA 9 -0.41093 + 9 ALA 7 ALA 9 -1.03667 + 10 ALA 8 ALA 10 -0.69085 + 11 ALA 17 ALA 19 -1.48829 + 12 ALA 17 ALA 20 -0.38827 + 13 ALA 18 ALA 20 -0.76036 + 14 ALA 19 ALA 21 -0.72368 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8596985762193 + VDW energy between peptide-group centers: -23.9424017282693 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.74820 + 2 ALA 4 ALA 6 -1.30172 + 3 ALA 4 ALA 7 -0.57933 + 4 ALA 5 ALA 7 -1.36140 + 5 ALA 5 ALA 8 -0.79335 + 6 ALA 6 ALA 8 -1.55410 + 7 ALA 6 ALA 9 -0.73735 + 8 ALA 7 ALA 9 -1.12702 + 9 ALA 7 ALA 10 -0.33669 + 10 ALA 8 ALA 10 -1.00743 + 11 ALA 15 ALA 17 -0.67949 + 12 ALA 15 ALA 18 -0.54341 + 13 ALA 16 ALA 18 -0.59007 + 14 ALA 16 ALA 19 -0.31031 + 15 ALA 17 ALA 19 -1.52942 + 16 ALA 17 ALA 20 -0.47214 + 17 ALA 18 ALA 20 -0.80593 + 18 ALA 19 ALA 21 -0.79226 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.74820 + 2 ALA 4 ALA 6 -1.30172 + 3 ALA 4 ALA 7 -0.57933 + 4 ALA 5 ALA 7 -1.36140 + 5 ALA 5 ALA 8 -0.79335 + 6 ALA 6 ALA 8 -1.55410 + 7 ALA 6 ALA 9 -0.73735 + 8 ALA 7 ALA 9 -1.12702 + 9 ALA 7 ALA 10 -0.33669 + 10 ALA 8 ALA 10 -1.00743 + 11 ALA 15 ALA 17 -0.67949 + 12 ALA 15 ALA 18 -0.54341 + 13 ALA 16 ALA 18 -0.59007 + 14 ALA 16 ALA 19 -0.31031 + 15 ALA 17 ALA 19 -1.52942 + 16 ALA 17 ALA 20 -0.47214 + 17 ALA 18 ALA 20 -0.80593 + 18 ALA 19 ALA 21 -0.79226 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 16 ALA 20 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 17 ALA 21 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.5511962651003 + VDW energy between peptide-group centers: -20.7362648383900 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.00075 + 2 ALA 3 ALA 6 -0.30770 + 3 ALA 4 ALA 6 -1.08656 + 4 ALA 4 ALA 7 -0.59503 + 5 ALA 5 ALA 7 -1.59981 + 6 ALA 5 ALA 8 -1.03406 + 7 ALA 6 ALA 8 -1.52046 + 8 ALA 6 ALA 9 -0.48375 + 9 ALA 7 ALA 9 -0.98414 + 10 ALA 8 ALA 10 -0.61563 + 11 ALA 15 ALA 18 -0.49594 + 12 ALA 16 ALA 18 -0.76826 + 13 ALA 16 ALA 19 -0.47650 + 14 ALA 17 ALA 19 -1.68135 + 15 ALA 17 ALA 20 -0.63816 + 16 ALA 18 ALA 20 -0.88130 + 17 ALA 18 ALA 21 -0.35838 + 18 ALA 19 ALA 21 -1.52759 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.00075 + 2 ALA 3 ALA 6 -0.30770 + 3 ALA 4 ALA 6 -1.08656 + 4 ALA 4 ALA 7 -0.59503 + 5 ALA 5 ALA 7 -1.59981 + 6 ALA 5 ALA 8 -1.03406 + 7 ALA 6 ALA 8 -1.52046 + 8 ALA 6 ALA 9 -0.48375 + 9 ALA 7 ALA 9 -0.98414 + 10 ALA 8 ALA 10 -0.61563 + 11 ALA 15 ALA 18 -0.49594 + 12 ALA 16 ALA 18 -0.76826 + 13 ALA 16 ALA 19 -0.47650 + 14 ALA 17 ALA 19 -1.68135 + 15 ALA 17 ALA 20 -0.63816 + 16 ALA 18 ALA 20 -0.88130 + 17 ALA 18 ALA 21 -0.35838 + 18 ALA 19 ALA 21 -1.52759 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2658913484238 + VDW energy between peptide-group centers: -22.2588582683693 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16804 + 2 ALA 3 ALA 6 -0.72416 + 3 ALA 4 ALA 6 -1.45803 + 4 ALA 4 ALA 7 -0.48866 + 5 ALA 5 ALA 7 -0.99992 + 6 ALA 5 ALA 8 -0.35066 + 7 ALA 6 ALA 8 -1.26146 + 8 ALA 7 ALA 9 -0.58513 + 9 ALA 17 ALA 19 -1.67535 + 10 ALA 17 ALA 20 -0.45369 + 11 ALA 18 ALA 20 -0.73828 + 12 ALA 19 ALA 21 -1.05643 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16804 + 2 ALA 3 ALA 6 -0.72416 + 3 ALA 4 ALA 6 -1.45803 + 4 ALA 4 ALA 7 -0.48866 + 5 ALA 5 ALA 7 -0.99992 + 6 ALA 5 ALA 8 -0.35066 + 7 ALA 6 ALA 8 -1.26146 + 8 ALA 7 ALA 9 -0.58513 + 9 ALA 17 ALA 19 -1.67535 + 10 ALA 17 ALA 20 -0.45369 + 11 ALA 18 ALA 20 -0.73828 + 12 ALA 19 ALA 21 -1.05643 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3101942379630 + VDW energy between peptide-group centers: -23.2269305944296 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.29684 + 2 ALA 3 ALA 6 -0.52525 + 3 ALA 4 ALA 6 -1.02434 + 4 ALA 4 ALA 7 -0.53983 + 5 ALA 5 ALA 7 -1.65034 + 6 ALA 5 ALA 8 -0.36012 + 7 ALA 6 ALA 8 -0.85741 + 8 ALA 6 ALA 9 -0.38676 + 9 ALA 7 ALA 9 -1.32498 + 10 ALA 14 ALA 18 -0.42433 + 11 ALA 15 ALA 17 -0.53412 + 12 ALA 15 ALA 18 -0.37974 + 13 ALA 17 ALA 19 -1.44670 + 14 ALA 17 ALA 20 -0.43962 + 15 ALA 18 ALA 20 -1.00070 + 16 ALA 19 ALA 21 -0.76759 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.29684 + 2 ALA 3 ALA 6 -0.52525 + 3 ALA 4 ALA 6 -1.02434 + 4 ALA 4 ALA 7 -0.53983 + 5 ALA 5 ALA 7 -1.65034 + 6 ALA 5 ALA 8 -0.36012 + 7 ALA 6 ALA 8 -0.85741 + 8 ALA 6 ALA 9 -0.38676 + 9 ALA 7 ALA 9 -1.32498 + 10 ALA 14 ALA 18 -0.42433 + 11 ALA 15 ALA 17 -0.53412 + 12 ALA 17 ALA 19 -1.44670 + 13 ALA 17 ALA 20 -0.43962 + 14 ALA 18 ALA 20 -1.00070 + 15 ALA 19 ALA 21 -0.76759 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 8 ALA 13 + 22 ALA 9 ALA 11 + 23 ALA 9 D 12 + 24 ALA 10 D 12 + 25 ALA 11 ALA 13 + 26 ALA 14 ALA 16 + 27 ALA 14 ALA 17 + 28 ALA 14 ALA 18 + 29 ALA 15 ALA 17 + 30 ALA 15 ALA 18 + 31 ALA 16 ALA 18 + 32 ALA 16 ALA 19 + 33 ALA 17 ALA 19 + 34 ALA 17 ALA 20 + 35 ALA 18 ALA 20 + 36 ALA 18 ALA 21 + 37 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1683459956750 + VDW energy between peptide-group centers: -23.4457488322269 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59806 + 2 ALA 3 ALA 5 -1.07599 + 3 ALA 3 ALA 6 -0.51282 + 4 ALA 4 ALA 6 -1.47941 + 5 ALA 4 ALA 7 -0.99544 + 6 ALA 5 ALA 7 -1.60296 + 7 ALA 5 ALA 8 -0.69307 + 8 ALA 6 ALA 8 -1.23919 + 9 ALA 6 ALA 9 -0.55018 + 10 ALA 7 ALA 9 -1.35847 + 11 ALA 7 ALA 10 -0.52793 + 12 ALA 8 ALA 10 -0.93908 + 13 ALA 14 ALA 18 -0.31719 + 14 ALA 15 ALA 17 -0.56890 + 15 ALA 17 ALA 19 -1.19733 + 16 ALA 17 ALA 20 -0.31059 + 17 ALA 18 ALA 20 -0.96082 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59806 + 2 ALA 3 ALA 5 -1.07599 + 3 ALA 3 ALA 6 -0.51282 + 4 ALA 4 ALA 6 -1.47941 + 5 ALA 4 ALA 7 -0.99544 + 6 ALA 5 ALA 7 -1.60296 + 7 ALA 5 ALA 8 -0.69307 + 8 ALA 6 ALA 8 -1.23919 + 9 ALA 6 ALA 9 -0.55018 + 10 ALA 7 ALA 9 -1.35847 + 11 ALA 7 ALA 10 -0.52793 + 12 ALA 8 ALA 10 -0.93908 + 13 ALA 14 ALA 18 -0.31719 + 14 ALA 15 ALA 17 -0.56890 + 15 ALA 17 ALA 19 -1.19733 + 16 ALA 17 ALA 20 -0.31059 + 17 ALA 18 ALA 20 -0.96082 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.4254201379857 + VDW energy between peptide-group centers: -22.4577732225186 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.07976 + 2 ALA 2 ALA 5 -0.43153 + 3 ALA 3 ALA 5 -1.34392 + 4 ALA 3 ALA 6 -0.71752 + 5 ALA 4 ALA 6 -1.25110 + 6 ALA 4 ALA 7 -0.86041 + 7 ALA 5 ALA 7 -1.54122 + 8 ALA 5 ALA 8 -0.66009 + 9 ALA 6 ALA 8 -1.21403 + 10 ALA 7 ALA 9 -0.79200 + 11 ALA 7 ALA 10 -0.30430 + 12 ALA 8 ALA 10 -1.07231 + 13 ALA 16 ALA 18 -0.53996 + 14 ALA 17 ALA 19 -0.96008 + 15 ALA 17 ALA 20 -0.60799 + 16 ALA 18 ALA 20 -1.67139 + 17 ALA 19 ALA 21 -0.51940 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.07976 + 2 ALA 2 ALA 5 -0.43153 + 3 ALA 3 ALA 5 -1.34392 + 4 ALA 3 ALA 6 -0.71752 + 5 ALA 4 ALA 6 -1.25110 + 6 ALA 4 ALA 7 -0.86041 + 7 ALA 5 ALA 7 -1.54122 + 8 ALA 5 ALA 8 -0.66009 + 9 ALA 6 ALA 8 -1.21403 + 10 ALA 7 ALA 9 -0.79200 + 11 ALA 7 ALA 10 -0.30430 + 12 ALA 8 ALA 10 -1.07231 + 13 ALA 16 ALA 18 -0.53996 + 14 ALA 17 ALA 19 -0.96008 + 15 ALA 17 ALA 20 -0.60799 + 16 ALA 18 ALA 20 -1.67139 + 17 ALA 19 ALA 21 -0.51940 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.7702296049893 + VDW energy between peptide-group centers: -24.1993580444464 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.98258 + 2 ALA 2 ALA 5 -0.44426 + 3 ALA 3 ALA 5 -1.26632 + 4 ALA 3 ALA 6 -0.54076 + 5 ALA 4 ALA 6 -1.11541 + 6 ALA 4 ALA 7 -0.48170 + 7 ALA 5 ALA 7 -1.31007 + 8 ALA 5 ALA 8 -0.47008 + 9 ALA 6 ALA 8 -1.12538 + 10 ALA 6 ALA 9 -0.34534 + 11 ALA 7 ALA 9 -1.08368 + 12 ALA 8 ALA 10 -0.89984 + 13 ALA 14 ALA 17 -0.30504 + 14 ALA 14 ALA 18 -0.42344 + 15 ALA 15 ALA 17 -0.69385 + 16 ALA 17 ALA 19 -1.40290 + 17 ALA 17 ALA 20 -0.59040 + 18 ALA 18 ALA 20 -1.10036 + 19 ALA 18 ALA 21 -0.37955 + 20 ALA 19 ALA 21 -0.73225 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.98258 + 2 ALA 2 ALA 5 -0.44426 + 3 ALA 3 ALA 5 -1.26632 + 4 ALA 3 ALA 6 -0.54076 + 5 ALA 4 ALA 6 -1.11541 + 6 ALA 4 ALA 7 -0.48170 + 7 ALA 5 ALA 7 -1.31007 + 8 ALA 5 ALA 8 -0.47008 + 9 ALA 6 ALA 8 -1.12538 + 10 ALA 6 ALA 9 -0.34534 + 11 ALA 7 ALA 9 -1.08368 + 12 ALA 8 ALA 10 -0.89984 + 13 ALA 14 ALA 18 -0.42344 + 14 ALA 15 ALA 17 -0.69385 + 15 ALA 17 ALA 19 -1.40290 + 16 ALA 17 ALA 20 -0.59040 + 17 ALA 18 ALA 20 -1.10036 + 18 ALA 18 ALA 21 -0.37955 + 19 ALA 19 ALA 21 -0.73225 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 5755.98 +Momenta zeroed out, time 5755.98 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4836996486583 + VDW energy between peptide-group centers: -23.7566508185331 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.10625 + 2 ALA 2 ALA 5 -0.47439 + 3 ALA 3 ALA 5 -1.21176 + 4 ALA 3 ALA 6 -0.47680 + 5 ALA 4 ALA 6 -1.22895 + 6 ALA 4 ALA 7 -0.48225 + 7 ALA 5 ALA 7 -1.34098 + 8 ALA 5 ALA 8 -0.49645 + 9 ALA 6 ALA 8 -1.10547 + 10 ALA 6 ALA 9 -0.61987 + 11 ALA 7 ALA 9 -1.31852 + 12 ALA 8 ALA 10 -0.65850 + 13 ALA 14 ALA 18 -0.38102 + 14 ALA 15 ALA 18 -0.36029 + 15 ALA 17 ALA 19 -1.17189 + 16 ALA 17 ALA 20 -0.65991 + 17 ALA 18 ALA 20 -1.31619 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.10625 + 2 ALA 2 ALA 5 -0.47439 + 3 ALA 3 ALA 5 -1.21176 + 4 ALA 3 ALA 6 -0.47680 + 5 ALA 4 ALA 6 -1.22895 + 6 ALA 4 ALA 7 -0.48225 + 7 ALA 5 ALA 7 -1.34098 + 8 ALA 5 ALA 8 -0.49645 + 9 ALA 6 ALA 8 -1.10547 + 10 ALA 6 ALA 9 -0.61987 + 11 ALA 7 ALA 9 -1.31852 + 12 ALA 8 ALA 10 -0.65850 + 13 ALA 14 ALA 18 -0.38102 + 14 ALA 17 ALA 19 -1.17189 + 15 ALA 17 ALA 20 -0.65991 + 16 ALA 18 ALA 20 -1.31619 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0137673092377 + VDW energy between peptide-group centers: -24.1344225894835 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88722 + 2 ALA 3 ALA 5 -0.87045 + 3 ALA 4 ALA 6 -0.92706 + 4 ALA 4 ALA 7 -0.44057 + 5 ALA 5 ALA 7 -1.41586 + 6 ALA 5 ALA 8 -0.97483 + 7 ALA 6 ALA 8 -1.44680 + 8 ALA 6 ALA 9 -0.60780 + 9 ALA 7 ALA 9 -0.99171 + 10 ALA 8 ALA 10 -0.79563 + 11 ALA 15 ALA 17 -0.63701 + 12 ALA 15 ALA 18 -0.39499 + 13 ALA 17 ALA 19 -1.38412 + 14 ALA 17 ALA 20 -0.68115 + 15 ALA 18 ALA 20 -1.11669 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88722 + 2 ALA 3 ALA 5 -0.87045 + 3 ALA 4 ALA 6 -0.92706 + 4 ALA 4 ALA 7 -0.44057 + 5 ALA 5 ALA 7 -1.41586 + 6 ALA 5 ALA 8 -0.97483 + 7 ALA 6 ALA 8 -1.44680 + 8 ALA 6 ALA 9 -0.60780 + 9 ALA 7 ALA 9 -0.99171 + 10 ALA 8 ALA 10 -0.79563 + 11 ALA 15 ALA 17 -0.63701 + 12 ALA 15 ALA 18 -0.39499 + 13 ALA 17 ALA 19 -1.38412 + 14 ALA 17 ALA 20 -0.68115 + 15 ALA 18 ALA 20 -1.11669 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8935645125654 + VDW energy between peptide-group centers: -21.8692749522055 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.07690 + 2 ALA 2 ALA 5 -0.31158 + 3 ALA 3 ALA 5 -0.97581 + 4 ALA 3 ALA 6 -0.30413 + 5 ALA 4 ALA 6 -1.20892 + 6 ALA 4 ALA 7 -0.64338 + 7 ALA 5 ALA 7 -1.52104 + 8 ALA 5 ALA 8 -0.60116 + 9 ALA 6 ALA 8 -1.24019 + 10 ALA 7 ALA 9 -1.00976 + 11 ALA 8 ALA 10 -0.64105 + 12 ALA 17 ALA 19 -0.89423 + 13 ALA 17 ALA 20 -0.36694 + 14 ALA 18 ALA 20 -0.83226 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.07690 + 2 ALA 2 ALA 5 -0.31158 + 3 ALA 3 ALA 5 -0.97581 + 4 ALA 3 ALA 6 -0.30413 + 5 ALA 4 ALA 6 -1.20892 + 6 ALA 4 ALA 7 -0.64338 + 7 ALA 5 ALA 7 -1.52104 + 8 ALA 5 ALA 8 -0.60116 + 9 ALA 6 ALA 8 -1.24019 + 10 ALA 7 ALA 9 -1.00976 + 11 ALA 8 ALA 10 -0.64105 + 12 ALA 17 ALA 19 -0.89423 + 13 ALA 17 ALA 20 -0.36694 + 14 ALA 18 ALA 20 -0.83226 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1076071794757 + VDW energy between peptide-group centers: -22.7677424543930 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.01817 + 2 ALA 2 ALA 5 -0.39313 + 3 ALA 3 ALA 5 -1.19052 + 4 ALA 3 ALA 6 -0.56424 + 5 ALA 4 ALA 6 -1.11293 + 6 ALA 4 ALA 7 -0.49208 + 7 ALA 5 ALA 7 -1.23330 + 8 ALA 5 ALA 8 -0.34153 + 9 ALA 6 ALA 8 -0.80926 + 10 ALA 7 ALA 9 -0.50546 + 11 ALA 8 ALA 10 -0.80381 + 12 ALA 14 ALA 17 -0.31649 + 13 ALA 14 ALA 18 -0.39385 + 14 ALA 15 ALA 17 -0.54873 + 15 ALA 17 ALA 19 -0.88280 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.01817 + 2 ALA 2 ALA 5 -0.39313 + 3 ALA 3 ALA 5 -1.19052 + 4 ALA 3 ALA 6 -0.56424 + 5 ALA 4 ALA 6 -1.11293 + 6 ALA 4 ALA 7 -0.49208 + 7 ALA 5 ALA 7 -1.23330 + 8 ALA 5 ALA 8 -0.34153 + 9 ALA 6 ALA 8 -0.80926 + 10 ALA 7 ALA 9 -0.50546 + 11 ALA 8 ALA 10 -0.80381 + 12 ALA 14 ALA 18 -0.39385 + 13 ALA 15 ALA 17 -0.54873 + 14 ALA 17 ALA 19 -0.88280 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.6756350543730 + VDW energy between peptide-group centers: -19.7036036304685 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68203 + 2 ALA 3 ALA 5 -1.24419 + 3 ALA 3 ALA 6 -0.57806 + 4 ALA 4 ALA 6 -1.20052 + 5 ALA 4 ALA 7 -0.63321 + 6 ALA 5 ALA 7 -1.35712 + 7 ALA 5 ALA 8 -0.98475 + 8 ALA 6 ALA 8 -2.06063 + 9 ALA 6 ALA 9 -0.59081 + 10 ALA 7 ALA 9 -0.99204 + 11 ALA 8 ALA 10 -0.74814 + 12 ALA 14 ALA 18 -0.32662 + 13 ALA 15 ALA 17 -0.51408 + 14 ALA 15 ALA 18 -0.32519 + 15 ALA 17 ALA 19 -0.60879 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68203 + 2 ALA 3 ALA 5 -1.24419 + 3 ALA 3 ALA 6 -0.57806 + 4 ALA 4 ALA 6 -1.20052 + 5 ALA 4 ALA 7 -0.63321 + 6 ALA 5 ALA 7 -1.35712 + 7 ALA 5 ALA 8 -0.98475 + 8 ALA 6 ALA 8 -2.06063 + 9 ALA 6 ALA 9 -0.59081 + 10 ALA 7 ALA 9 -0.99204 + 11 ALA 8 ALA 10 -0.74814 + 12 ALA 14 ALA 18 -0.32662 + 13 ALA 15 ALA 17 -0.51408 + 14 ALA 17 ALA 19 -0.60879 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0875607855712 + VDW energy between peptide-group centers: -21.3731382417732 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61876 + 2 ALA 3 ALA 5 -1.41508 + 3 ALA 3 ALA 6 -0.53454 + 4 ALA 4 ALA 6 -1.23451 + 5 ALA 4 ALA 7 -0.63792 + 6 ALA 5 ALA 7 -1.42413 + 7 ALA 5 ALA 8 -0.54634 + 8 ALA 6 ALA 8 -1.09362 + 9 ALA 6 ALA 9 -0.60890 + 10 ALA 7 ALA 9 -1.47018 + 11 ALA 7 ALA 10 -0.55303 + 12 ALA 8 ALA 10 -0.90076 + 13 ALA 15 ALA 18 -0.31303 + 14 ALA 17 ALA 19 -0.53542 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61876 + 2 ALA 3 ALA 5 -1.41508 + 3 ALA 3 ALA 6 -0.53454 + 4 ALA 4 ALA 6 -1.23451 + 5 ALA 4 ALA 7 -0.63792 + 6 ALA 5 ALA 7 -1.42413 + 7 ALA 5 ALA 8 -0.54634 + 8 ALA 6 ALA 8 -1.09362 + 9 ALA 6 ALA 9 -0.60890 + 10 ALA 7 ALA 9 -1.47018 + 11 ALA 7 ALA 10 -0.55303 + 12 ALA 8 ALA 10 -0.90076 + 13 ALA 15 ALA 18 -0.31303 + 14 ALA 17 ALA 19 -0.53542 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5752878424995 + VDW energy between peptide-group centers: -22.5846974196171 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62440 + 2 ALA 3 ALA 5 -1.33757 + 3 ALA 3 ALA 6 -0.68353 + 4 ALA 4 ALA 6 -1.25896 + 5 ALA 4 ALA 7 -0.65650 + 6 ALA 5 ALA 7 -1.46028 + 7 ALA 5 ALA 8 -0.42510 + 8 ALA 6 ALA 8 -1.13752 + 9 ALA 6 ALA 9 -0.53659 + 10 ALA 7 ALA 9 -1.31753 + 11 ALA 7 ALA 10 -0.41078 + 12 ALA 8 ALA 10 -0.77228 + 13 ALA 17 ALA 19 -0.76717 + 14 ALA 18 ALA 20 -0.86558 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62440 + 2 ALA 3 ALA 5 -1.33757 + 3 ALA 3 ALA 6 -0.68353 + 4 ALA 4 ALA 6 -1.25896 + 5 ALA 4 ALA 7 -0.65650 + 6 ALA 5 ALA 7 -1.46028 + 7 ALA 5 ALA 8 -0.42510 + 8 ALA 6 ALA 8 -1.13752 + 9 ALA 6 ALA 9 -0.53659 + 10 ALA 7 ALA 9 -1.31753 + 11 ALA 7 ALA 10 -0.41078 + 12 ALA 8 ALA 10 -0.77228 + 13 ALA 17 ALA 19 -0.76717 + 14 ALA 18 ALA 20 -0.86558 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4381304543362 + VDW energy between peptide-group centers: -22.9157837612238 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65101 + 2 ALA 3 ALA 5 -1.20511 + 3 ALA 3 ALA 6 -0.39831 + 4 ALA 4 ALA 6 -0.86564 + 5 ALA 4 ALA 7 -0.36056 + 6 ALA 5 ALA 7 -1.14510 + 7 ALA 5 ALA 8 -0.40232 + 8 ALA 6 ALA 8 -0.95976 + 9 ALA 6 ALA 9 -0.38633 + 10 ALA 7 ALA 9 -1.06084 + 11 ALA 8 ALA 10 -0.58814 + 12 ALA 17 ALA 19 -1.21338 + 13 ALA 17 ALA 20 -0.42417 + 14 ALA 18 ALA 20 -0.91964 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65101 + 2 ALA 3 ALA 5 -1.20511 + 3 ALA 3 ALA 6 -0.39831 + 4 ALA 4 ALA 6 -0.86564 + 5 ALA 4 ALA 7 -0.36056 + 6 ALA 5 ALA 7 -1.14510 + 7 ALA 5 ALA 8 -0.40232 + 8 ALA 6 ALA 8 -0.95976 + 9 ALA 6 ALA 9 -0.38633 + 10 ALA 7 ALA 9 -1.06084 + 11 ALA 8 ALA 10 -0.58814 + 12 ALA 17 ALA 19 -1.21338 + 13 ALA 17 ALA 20 -0.42417 + 14 ALA 18 ALA 20 -0.91964 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 17 ALA 21 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8999337020344 + VDW energy between peptide-group centers: -20.1424504411687 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.83375 + 2 ALA 4 ALA 6 -0.82858 + 3 ALA 4 ALA 7 -0.41217 + 4 ALA 5 ALA 7 -1.45967 + 5 ALA 5 ALA 8 -1.16783 + 6 ALA 6 ALA 8 -1.75711 + 7 ALA 6 ALA 9 -0.95868 + 8 ALA 7 ALA 9 -1.37605 + 9 ALA 8 ALA 10 -0.88377 + 10 ALA 15 ALA 17 -0.62618 + 11 ALA 17 ALA 19 -1.41888 + 12 ALA 17 ALA 20 -0.95723 + 13 ALA 18 ALA 20 -1.28776 + 14 ALA 19 ALA 21 -0.62198 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.83375 + 2 ALA 4 ALA 6 -0.82858 + 3 ALA 4 ALA 7 -0.41217 + 4 ALA 5 ALA 7 -1.45967 + 5 ALA 5 ALA 8 -1.16783 + 6 ALA 6 ALA 8 -1.75711 + 7 ALA 6 ALA 9 -0.95868 + 8 ALA 7 ALA 9 -1.37605 + 9 ALA 8 ALA 10 -0.88377 + 10 ALA 15 ALA 17 -0.62618 + 11 ALA 17 ALA 19 -1.41888 + 12 ALA 17 ALA 20 -0.95723 + 13 ALA 18 ALA 20 -1.28776 + 14 ALA 19 ALA 21 -0.62198 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5923071640498 + VDW energy between peptide-group centers: -22.6693202738307 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53067 + 2 ALA 3 ALA 5 -0.67170 + 3 ALA 3 ALA 6 -0.35146 + 4 ALA 4 ALA 6 -1.40295 + 5 ALA 4 ALA 7 -0.39770 + 6 ALA 5 ALA 7 -0.86001 + 7 ALA 5 ALA 8 -0.40466 + 8 ALA 6 ALA 8 -1.63252 + 9 ALA 6 ALA 9 -0.37078 + 10 ALA 7 ALA 9 -0.85548 + 11 ALA 8 ALA 10 -0.81668 + 12 ALA 14 ALA 18 -0.35104 + 13 ALA 15 ALA 17 -0.70380 + 14 ALA 15 ALA 18 -0.42115 + 15 ALA 17 ALA 19 -1.20150 + 16 ALA 17 ALA 20 -0.45255 + 17 ALA 18 ALA 20 -1.46567 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53067 + 2 ALA 3 ALA 5 -0.67170 + 3 ALA 3 ALA 6 -0.35146 + 4 ALA 4 ALA 6 -1.40295 + 5 ALA 4 ALA 7 -0.39770 + 6 ALA 5 ALA 7 -0.86001 + 7 ALA 5 ALA 8 -0.40466 + 8 ALA 6 ALA 8 -1.63252 + 9 ALA 6 ALA 9 -0.37078 + 10 ALA 7 ALA 9 -0.85548 + 11 ALA 8 ALA 10 -0.81668 + 12 ALA 14 ALA 18 -0.35104 + 13 ALA 15 ALA 17 -0.70380 + 14 ALA 15 ALA 18 -0.42115 + 15 ALA 17 ALA 19 -1.20150 + 16 ALA 17 ALA 20 -0.45255 + 17 ALA 18 ALA 20 -1.46567 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 5855.69 +Momenta zeroed out, time 5855.69 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9696518683775 + VDW energy between peptide-group centers: -23.6394224625391 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57629 + 2 ALA 3 ALA 5 -1.59142 + 3 ALA 3 ALA 6 -0.69395 + 4 ALA 4 ALA 6 -1.08496 + 5 ALA 4 ALA 7 -0.72903 + 6 ALA 5 ALA 7 -1.69875 + 7 ALA 6 ALA 8 -0.51265 + 8 ALA 7 ALA 9 -1.25721 + 9 ALA 14 ALA 17 -0.34907 + 10 ALA 14 ALA 18 -0.70206 + 11 ALA 15 ALA 17 -0.89804 + 12 ALA 15 ALA 18 -0.31232 + 13 ALA 17 ALA 19 -1.07254 + 14 ALA 19 ALA 21 -0.72631 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57629 + 2 ALA 3 ALA 5 -1.59142 + 3 ALA 3 ALA 6 -0.69395 + 4 ALA 4 ALA 6 -1.08496 + 5 ALA 4 ALA 7 -0.72903 + 6 ALA 5 ALA 7 -1.69875 + 7 ALA 6 ALA 8 -0.51265 + 8 ALA 7 ALA 9 -1.25721 + 9 ALA 14 ALA 18 -0.70206 + 10 ALA 15 ALA 17 -0.89804 + 11 ALA 17 ALA 19 -1.07254 + 12 ALA 19 ALA 21 -0.72631 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 18 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9442737048276 + VDW energy between peptide-group centers: -24.4443080362771 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.53757 + 2 ALA 3 ALA 6 -0.75487 + 3 ALA 4 ALA 6 -1.10259 + 4 ALA 4 ALA 7 -0.70323 + 5 ALA 5 ALA 7 -1.57799 + 6 ALA 5 ALA 8 -0.64897 + 7 ALA 6 ALA 8 -0.92639 + 8 ALA 7 ALA 9 -0.77458 + 9 ALA 8 ALA 10 -0.57680 + 10 ALA 14 ALA 18 -0.33464 + 11 ALA 15 ALA 17 -0.73986 + 12 ALA 15 ALA 18 -0.39187 + 13 ALA 17 ALA 19 -1.38578 + 14 ALA 18 ALA 20 -0.65704 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.53757 + 2 ALA 3 ALA 6 -0.75487 + 3 ALA 4 ALA 6 -1.10259 + 4 ALA 4 ALA 7 -0.70323 + 5 ALA 5 ALA 7 -1.57799 + 6 ALA 5 ALA 8 -0.64897 + 7 ALA 6 ALA 8 -0.92639 + 8 ALA 7 ALA 9 -0.77458 + 9 ALA 8 ALA 10 -0.57680 + 10 ALA 14 ALA 18 -0.33464 + 11 ALA 15 ALA 17 -0.73986 + 12 ALA 15 ALA 18 -0.39187 + 13 ALA 17 ALA 19 -1.38578 + 14 ALA 18 ALA 20 -0.65704 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3506533385421 + VDW energy between peptide-group centers: -23.3749317843041 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.03047 + 2 ALA 4 ALA 6 -0.91815 + 3 ALA 4 ALA 7 -0.39169 + 4 ALA 5 ALA 7 -1.34883 + 5 ALA 5 ALA 8 -0.84352 + 6 ALA 6 ALA 8 -1.38703 + 7 ALA 6 ALA 9 -0.70533 + 8 ALA 7 ALA 9 -1.15129 + 9 ALA 7 ALA 10 -0.39273 + 10 ALA 8 ALA 10 -1.00061 + 11 ALA 17 ALA 19 -1.56085 + 12 ALA 17 ALA 20 -0.62854 + 13 ALA 18 ALA 20 -1.07944 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.03047 + 2 ALA 4 ALA 6 -0.91815 + 3 ALA 4 ALA 7 -0.39169 + 4 ALA 5 ALA 7 -1.34883 + 5 ALA 5 ALA 8 -0.84352 + 6 ALA 6 ALA 8 -1.38703 + 7 ALA 6 ALA 9 -0.70533 + 8 ALA 7 ALA 9 -1.15129 + 9 ALA 7 ALA 10 -0.39273 + 10 ALA 8 ALA 10 -1.00061 + 11 ALA 17 ALA 19 -1.56085 + 12 ALA 17 ALA 20 -0.62854 + 13 ALA 18 ALA 20 -1.07944 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 7 D 12 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1730782482023 + VDW energy between peptide-group centers: -23.1876824172609 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.93218 + 2 ALA 4 ALA 6 -0.77155 + 3 ALA 5 ALA 7 -1.29354 + 4 ALA 5 ALA 8 -0.30155 + 5 ALA 6 ALA 8 -0.87583 + 6 ALA 6 ALA 9 -0.40565 + 7 ALA 7 ALA 9 -1.35820 + 8 ALA 8 ALA 10 -0.54742 + 9 ALA 17 ALA 19 -1.05307 + 10 ALA 17 ALA 20 -0.55354 + 11 ALA 18 ALA 20 -1.56298 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.93218 + 2 ALA 4 ALA 6 -0.77155 + 3 ALA 5 ALA 7 -1.29354 + 4 ALA 5 ALA 8 -0.30155 + 5 ALA 6 ALA 8 -0.87583 + 6 ALA 6 ALA 9 -0.40565 + 7 ALA 7 ALA 9 -1.35820 + 8 ALA 8 ALA 10 -0.54742 + 9 ALA 17 ALA 19 -1.05307 + 10 ALA 17 ALA 20 -0.55354 + 11 ALA 18 ALA 20 -1.56298 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 7 D 12 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9613215395774 + VDW energy between peptide-group centers: -20.6829199623085 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.10043 + 2 ALA 3 ALA 6 -0.91592 + 3 ALA 4 ALA 6 -1.95743 + 4 ALA 4 ALA 7 -0.84199 + 5 ALA 5 ALA 7 -1.26271 + 6 ALA 5 ALA 8 -0.45162 + 7 ALA 6 ALA 8 -1.43707 + 8 ALA 6 ALA 9 -0.52185 + 9 ALA 7 ALA 9 -1.39471 + 10 ALA 8 ALA 10 -0.57401 + 11 ALA 15 ALA 17 -0.50544 + 12 ALA 17 ALA 19 -0.73721 + 13 ALA 18 ALA 20 -1.11431 + 14 ALA 19 ALA 21 -0.57361 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.10043 + 2 ALA 3 ALA 6 -0.91592 + 3 ALA 4 ALA 6 -1.95743 + 4 ALA 4 ALA 7 -0.84199 + 5 ALA 5 ALA 7 -1.26271 + 6 ALA 5 ALA 8 -0.45162 + 7 ALA 6 ALA 8 -1.43707 + 8 ALA 6 ALA 9 -0.52185 + 9 ALA 7 ALA 9 -1.39471 + 10 ALA 8 ALA 10 -0.57401 + 11 ALA 15 ALA 17 -0.50544 + 12 ALA 17 ALA 19 -0.73721 + 13 ALA 18 ALA 20 -1.11431 + 14 ALA 19 ALA 21 -0.57361 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 4 D 12 + 9 ALA 4 ALA 13 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 7 ALA 11 + 19 ALA 7 D 12 + 20 ALA 8 ALA 10 + 21 ALA 8 ALA 11 + 22 ALA 8 D 12 + 23 ALA 9 ALA 11 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 17 + 27 ALA 14 ALA 18 + 28 ALA 15 ALA 17 + 29 ALA 15 ALA 18 + 30 ALA 15 ALA 19 + 31 ALA 16 ALA 18 + 32 ALA 16 ALA 19 + 33 ALA 17 ALA 19 + 34 ALA 17 ALA 20 + 35 ALA 18 ALA 20 + 36 ALA 18 ALA 21 + 37 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.4956215301747 + VDW energy between peptide-group centers: -24.5952292662917 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.13701 + 2 ALA 3 ALA 6 -0.52414 + 3 ALA 4 ALA 6 -1.11283 + 4 ALA 4 ALA 7 -0.71512 + 5 ALA 5 ALA 7 -1.42534 + 6 ALA 5 ALA 8 -0.78487 + 7 ALA 6 ALA 8 -1.06944 + 8 ALA 6 ALA 9 -0.55687 + 9 ALA 7 ALA 9 -1.15095 + 10 ALA 7 ALA 10 -0.43051 + 11 ALA 8 ALA 10 -0.87772 + 12 ALA 14 ALA 18 -0.50839 + 13 ALA 15 ALA 17 -0.78126 + 14 ALA 15 ALA 18 -0.42639 + 15 ALA 17 ALA 19 -2.06113 + 16 ALA 17 ALA 20 -0.72322 + 17 ALA 18 ALA 20 -1.15817 + 18 ALA 19 ALA 21 -0.74793 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.13701 + 2 ALA 3 ALA 6 -0.52414 + 3 ALA 4 ALA 6 -1.11283 + 4 ALA 4 ALA 7 -0.71512 + 5 ALA 5 ALA 7 -1.42534 + 6 ALA 5 ALA 8 -0.78487 + 7 ALA 6 ALA 8 -1.06944 + 8 ALA 6 ALA 9 -0.55687 + 9 ALA 7 ALA 9 -1.15095 + 10 ALA 7 ALA 10 -0.43051 + 11 ALA 8 ALA 10 -0.87772 + 12 ALA 14 ALA 18 -0.50839 + 13 ALA 15 ALA 17 -0.78126 + 14 ALA 17 ALA 19 -2.06113 + 15 ALA 17 ALA 20 -0.72322 + 16 ALA 18 ALA 20 -1.15817 + 17 ALA 19 ALA 21 -0.74793 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 7 D 12 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 15 ALA 19 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.5261303409289 + VDW energy between peptide-group centers: -24.4961047036856 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53538 + 2 ALA 3 ALA 5 -0.78376 + 3 ALA 3 ALA 6 -0.33104 + 4 ALA 4 ALA 6 -1.24681 + 5 ALA 4 ALA 7 -0.56731 + 6 ALA 5 ALA 7 -1.27302 + 7 ALA 5 ALA 8 -0.58378 + 8 ALA 6 ALA 8 -1.27197 + 9 ALA 6 ALA 9 -0.67249 + 10 ALA 7 ALA 9 -1.42714 + 11 ALA 7 ALA 10 -0.66151 + 12 ALA 8 ALA 10 -1.20647 + 13 ALA 14 ALA 18 -0.41407 + 14 ALA 15 ALA 17 -0.90666 + 15 ALA 15 ALA 18 -0.35249 + 16 ALA 17 ALA 19 -1.62306 + 17 ALA 18 ALA 20 -0.56072 + 18 ALA 19 ALA 21 -1.15356 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53538 + 2 ALA 3 ALA 5 -0.78376 + 3 ALA 3 ALA 6 -0.33104 + 4 ALA 4 ALA 6 -1.24681 + 5 ALA 4 ALA 7 -0.56731 + 6 ALA 5 ALA 7 -1.27302 + 7 ALA 5 ALA 8 -0.58378 + 8 ALA 6 ALA 8 -1.27197 + 9 ALA 6 ALA 9 -0.67249 + 10 ALA 7 ALA 9 -1.42714 + 11 ALA 7 ALA 10 -0.66151 + 12 ALA 8 ALA 10 -1.20647 + 13 ALA 14 ALA 18 -0.41407 + 14 ALA 15 ALA 17 -0.90666 + 15 ALA 17 ALA 19 -1.62306 + 16 ALA 18 ALA 20 -0.56072 + 17 ALA 19 ALA 21 -1.15356 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.2438717860609 + VDW energy between peptide-group centers: -24.0534945722239 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65611 + 2 ALA 3 ALA 5 -1.36593 + 3 ALA 3 ALA 6 -0.69100 + 4 ALA 4 ALA 6 -1.26760 + 5 ALA 4 ALA 7 -0.62157 + 6 ALA 5 ALA 7 -1.31659 + 7 ALA 6 ALA 8 -0.76292 + 8 ALA 7 ALA 9 -1.28129 + 9 ALA 8 ALA 10 -0.58367 + 10 ALA 14 ALA 18 -0.51585 + 11 ALA 15 ALA 17 -0.94928 + 12 ALA 15 ALA 18 -0.49827 + 13 ALA 17 ALA 19 -0.73403 + 14 ALA 17 ALA 20 -0.31467 + 15 ALA 18 ALA 20 -1.25610 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65611 + 2 ALA 3 ALA 5 -1.36593 + 3 ALA 3 ALA 6 -0.69100 + 4 ALA 4 ALA 6 -1.26760 + 5 ALA 4 ALA 7 -0.62157 + 6 ALA 5 ALA 7 -1.31659 + 7 ALA 6 ALA 8 -0.76292 + 8 ALA 7 ALA 9 -1.28129 + 9 ALA 8 ALA 10 -0.58367 + 10 ALA 14 ALA 18 -0.51585 + 11 ALA 15 ALA 17 -0.94928 + 12 ALA 17 ALA 19 -0.73403 + 13 ALA 17 ALA 20 -0.31467 + 14 ALA 18 ALA 20 -1.25610 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0972561258515 + VDW energy between peptide-group centers: -22.4666080796047 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73607 + 2 ALA 3 ALA 5 -1.13920 + 3 ALA 3 ALA 6 -0.53067 + 4 ALA 4 ALA 6 -1.23066 + 5 ALA 4 ALA 7 -0.44862 + 6 ALA 5 ALA 7 -1.08269 + 7 ALA 5 ALA 8 -0.38591 + 8 ALA 6 ALA 8 -1.09297 + 9 ALA 7 ALA 9 -0.77821 + 10 ALA 8 ALA 10 -0.60513 + 11 ALA 14 ALA 17 -0.30680 + 12 ALA 15 ALA 17 -0.77649 + 13 ALA 17 ALA 19 -1.19502 + 14 ALA 18 ALA 20 -0.89543 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73607 + 2 ALA 3 ALA 5 -1.13920 + 3 ALA 3 ALA 6 -0.53067 + 4 ALA 4 ALA 6 -1.23066 + 5 ALA 4 ALA 7 -0.44862 + 6 ALA 5 ALA 7 -1.08269 + 7 ALA 5 ALA 8 -0.38591 + 8 ALA 6 ALA 8 -1.09297 + 9 ALA 7 ALA 9 -0.77821 + 10 ALA 8 ALA 10 -0.60513 + 11 ALA 14 ALA 17 -0.30680 + 12 ALA 15 ALA 17 -0.77649 + 13 ALA 17 ALA 19 -1.19502 + 14 ALA 18 ALA 20 -0.89543 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0758086806537 + VDW energy between peptide-group centers: -21.1901862974788 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67948 + 2 ALA 3 ALA 5 -1.24507 + 3 ALA 3 ALA 6 -0.53070 + 4 ALA 4 ALA 6 -1.25760 + 5 ALA 4 ALA 7 -0.57282 + 6 ALA 5 ALA 7 -1.39174 + 7 ALA 5 ALA 8 -1.05554 + 8 ALA 6 ALA 8 -1.77977 + 9 ALA 6 ALA 9 -0.48344 + 10 ALA 7 ALA 9 -0.93836 + 11 ALA 8 ALA 10 -0.69732 + 12 ALA 14 ALA 18 -0.37894 + 13 ALA 15 ALA 17 -0.52994 + 14 ALA 15 ALA 18 -0.30515 + 15 ALA 17 ALA 19 -0.96080 + 16 ALA 17 ALA 20 -0.54939 + 17 ALA 18 ALA 20 -1.30419 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67948 + 2 ALA 3 ALA 5 -1.24507 + 3 ALA 3 ALA 6 -0.53070 + 4 ALA 4 ALA 6 -1.25760 + 5 ALA 4 ALA 7 -0.57282 + 6 ALA 5 ALA 7 -1.39174 + 7 ALA 5 ALA 8 -1.05554 + 8 ALA 6 ALA 8 -1.77977 + 9 ALA 6 ALA 9 -0.48344 + 10 ALA 7 ALA 9 -0.93836 + 11 ALA 8 ALA 10 -0.69732 + 12 ALA 14 ALA 18 -0.37894 + 13 ALA 15 ALA 17 -0.52994 + 14 ALA 17 ALA 19 -0.96080 + 15 ALA 17 ALA 20 -0.54939 + 16 ALA 18 ALA 20 -1.30419 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 5954.32 +Momenta zeroed out, time 5954.32 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5606308924548 + VDW energy between peptide-group centers: -23.8341522898827 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80262 + 2 ALA 2 ALA 5 -0.34160 + 3 ALA 3 ALA 5 -1.31725 + 4 ALA 3 ALA 6 -0.40172 + 5 ALA 4 ALA 6 -0.91892 + 6 ALA 4 ALA 7 -0.47139 + 7 ALA 5 ALA 7 -1.27789 + 8 ALA 5 ALA 8 -0.50491 + 9 ALA 6 ALA 8 -1.00902 + 10 ALA 6 ALA 9 -0.32772 + 11 ALA 7 ALA 9 -1.02590 + 12 ALA 14 ALA 18 -0.38909 + 13 ALA 15 ALA 17 -0.70244 + 14 ALA 15 ALA 18 -0.32352 + 15 ALA 17 ALA 19 -1.42670 + 16 ALA 18 ALA 20 -0.50504 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80262 + 2 ALA 2 ALA 5 -0.34160 + 3 ALA 3 ALA 5 -1.31725 + 4 ALA 3 ALA 6 -0.40172 + 5 ALA 4 ALA 6 -0.91892 + 6 ALA 4 ALA 7 -0.47139 + 7 ALA 5 ALA 7 -1.27789 + 8 ALA 5 ALA 8 -0.50491 + 9 ALA 6 ALA 8 -1.00902 + 10 ALA 6 ALA 9 -0.32772 + 11 ALA 7 ALA 9 -1.02590 + 12 ALA 14 ALA 18 -0.38909 + 13 ALA 15 ALA 17 -0.70244 + 14 ALA 17 ALA 19 -1.42670 + 15 ALA 18 ALA 20 -0.50504 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 10 D 12 + 23 ALA 11 ALA 13 + 24 D 12 ALA 14 + 25 ALA 13 ALA 15 + 26 ALA 14 ALA 16 + 27 ALA 14 ALA 17 + 28 ALA 14 ALA 18 + 29 ALA 15 ALA 17 + 30 ALA 15 ALA 18 + 31 ALA 16 ALA 18 + 32 ALA 16 ALA 19 + 33 ALA 17 ALA 19 + 34 ALA 17 ALA 20 + 35 ALA 18 ALA 20 + 36 ALA 18 ALA 21 + 37 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.6052064401227 + VDW energy between peptide-group centers: -22.3173966327339 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80540 + 2 ALA 3 ALA 5 -1.28974 + 3 ALA 3 ALA 6 -0.37541 + 4 ALA 4 ALA 6 -1.46174 + 5 ALA 4 ALA 7 -0.46718 + 6 ALA 5 ALA 7 -1.10491 + 7 ALA 5 ALA 8 -0.63656 + 8 ALA 6 ALA 8 -1.53148 + 9 ALA 6 ALA 9 -0.48453 + 10 ALA 7 ALA 9 -1.06363 + 11 ALA 8 ALA 10 -0.58837 + 12 ALA 15 ALA 17 -0.56761 + 13 ALA 15 ALA 18 -0.31027 + 14 ALA 17 ALA 19 -1.45466 + 15 ALA 17 ALA 20 -0.87806 + 16 ALA 18 ALA 20 -1.16118 + 17 ALA 19 ALA 21 -0.64706 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80540 + 2 ALA 3 ALA 5 -1.28974 + 3 ALA 3 ALA 6 -0.37541 + 4 ALA 4 ALA 6 -1.46174 + 5 ALA 4 ALA 7 -0.46718 + 6 ALA 5 ALA 7 -1.10491 + 7 ALA 5 ALA 8 -0.63656 + 8 ALA 6 ALA 8 -1.53148 + 9 ALA 6 ALA 9 -0.48453 + 10 ALA 7 ALA 9 -1.06363 + 11 ALA 8 ALA 10 -0.58837 + 12 ALA 15 ALA 17 -0.56761 + 13 ALA 15 ALA 18 -0.31027 + 14 ALA 17 ALA 19 -1.45466 + 15 ALA 17 ALA 20 -0.87806 + 16 ALA 18 ALA 20 -1.16118 + 17 ALA 19 ALA 21 -0.64706 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9298554023082 + VDW energy between peptide-group centers: -23.5438428912887 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.20173 + 2 ALA 3 ALA 6 -0.35835 + 3 ALA 4 ALA 6 -0.82525 + 4 ALA 4 ALA 7 -0.49004 + 5 ALA 5 ALA 7 -1.39745 + 6 ALA 5 ALA 8 -0.62632 + 7 ALA 6 ALA 8 -1.06418 + 8 ALA 6 ALA 9 -0.39228 + 9 ALA 7 ALA 9 -1.21835 + 10 ALA 8 ALA 10 -0.94692 + 11 ALA 17 ALA 19 -1.53491 + 12 ALA 17 ALA 20 -0.55272 + 13 ALA 18 ALA 20 -1.01412 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.20173 + 2 ALA 3 ALA 6 -0.35835 + 3 ALA 4 ALA 6 -0.82525 + 4 ALA 4 ALA 7 -0.49004 + 5 ALA 5 ALA 7 -1.39745 + 6 ALA 5 ALA 8 -0.62632 + 7 ALA 6 ALA 8 -1.06418 + 8 ALA 6 ALA 9 -0.39228 + 9 ALA 7 ALA 9 -1.21835 + 10 ALA 8 ALA 10 -0.94692 + 11 ALA 17 ALA 19 -1.53491 + 12 ALA 17 ALA 20 -0.55272 + 13 ALA 18 ALA 20 -1.01412 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.8938004558543 + VDW energy between peptide-group centers: -20.3640462301121 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.04187 + 2 ALA 2 ALA 5 -0.30264 + 3 ALA 3 ALA 5 -1.34105 + 4 ALA 3 ALA 6 -0.85330 + 5 ALA 4 ALA 6 -1.84100 + 6 ALA 4 ALA 7 -1.15515 + 7 ALA 5 ALA 7 -1.58580 + 8 ALA 5 ALA 8 -0.52796 + 9 ALA 6 ALA 8 -1.21945 + 10 ALA 6 ALA 9 -0.46718 + 11 ALA 7 ALA 9 -1.25499 + 12 ALA 7 ALA 10 -0.48035 + 13 ALA 8 ALA 10 -0.93815 + 14 ALA 16 ALA 18 -0.55459 + 15 ALA 17 ALA 19 -0.95879 + 16 ALA 17 ALA 20 -0.33048 + 17 ALA 18 ALA 20 -1.01651 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.04187 + 2 ALA 2 ALA 5 -0.30264 + 3 ALA 3 ALA 5 -1.34105 + 4 ALA 3 ALA 6 -0.85330 + 5 ALA 4 ALA 6 -1.84100 + 6 ALA 4 ALA 7 -1.15515 + 7 ALA 5 ALA 7 -1.58580 + 8 ALA 5 ALA 8 -0.52796 + 9 ALA 6 ALA 8 -1.21945 + 10 ALA 6 ALA 9 -0.46718 + 11 ALA 7 ALA 9 -1.25499 + 12 ALA 7 ALA 10 -0.48035 + 13 ALA 8 ALA 10 -0.93815 + 14 ALA 16 ALA 18 -0.55459 + 15 ALA 17 ALA 19 -0.95879 + 16 ALA 17 ALA 20 -0.33048 + 17 ALA 18 ALA 20 -1.01651 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.4389572256691 + VDW energy between peptide-group centers: -23.3960256715844 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.77205 + 2 ALA 2 ALA 5 -0.35453 + 3 ALA 3 ALA 5 -1.63509 + 4 ALA 3 ALA 6 -0.59137 + 5 ALA 4 ALA 6 -1.03225 + 6 ALA 4 ALA 7 -0.39653 + 7 ALA 5 ALA 7 -1.11571 + 8 ALA 5 ALA 8 -0.39082 + 9 ALA 6 ALA 8 -0.95925 + 10 ALA 6 ALA 9 -0.38098 + 11 ALA 7 ALA 9 -1.12177 + 12 ALA 7 ALA 10 -0.54208 + 13 ALA 8 ALA 10 -1.05991 + 14 ALA 14 ALA 18 -0.42387 + 15 ALA 15 ALA 17 -0.91150 + 16 ALA 15 ALA 18 -0.43204 + 17 ALA 17 ALA 19 -1.66458 + 18 ALA 17 ALA 20 -0.48136 + 19 ALA 18 ALA 20 -1.20213 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.77205 + 2 ALA 2 ALA 5 -0.35453 + 3 ALA 3 ALA 5 -1.63509 + 4 ALA 3 ALA 6 -0.59137 + 5 ALA 4 ALA 6 -1.03225 + 6 ALA 4 ALA 7 -0.39653 + 7 ALA 5 ALA 7 -1.11571 + 8 ALA 5 ALA 8 -0.39082 + 9 ALA 6 ALA 8 -0.95925 + 10 ALA 6 ALA 9 -0.38098 + 11 ALA 7 ALA 9 -1.12177 + 12 ALA 7 ALA 10 -0.54208 + 13 ALA 8 ALA 10 -1.05991 + 14 ALA 14 ALA 18 -0.42387 + 15 ALA 15 ALA 17 -0.91150 + 16 ALA 15 ALA 18 -0.43204 + 17 ALA 17 ALA 19 -1.66458 + 18 ALA 17 ALA 20 -0.48136 + 19 ALA 18 ALA 20 -1.20213 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 15 ALA 19 + 30 ALA 16 ALA 18 + 31 ALA 16 ALA 19 + 32 ALA 17 ALA 19 + 33 ALA 17 ALA 20 + 34 ALA 18 ALA 20 + 35 ALA 18 ALA 21 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -20.9327441614075 + VDW energy between peptide-group centers: -24.1641824361775 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.08898 + 2 ALA 2 ALA 5 -0.34792 + 3 ALA 3 ALA 5 -1.21143 + 4 ALA 3 ALA 6 -0.73637 + 5 ALA 4 ALA 6 -1.69570 + 6 ALA 4 ALA 7 -0.95987 + 7 ALA 5 ALA 7 -1.29151 + 8 ALA 5 ALA 8 -0.72159 + 9 ALA 6 ALA 8 -1.27058 + 10 ALA 6 ALA 9 -0.91552 + 11 ALA 7 ALA 9 -1.45450 + 12 ALA 7 ALA 10 -0.35415 + 13 ALA 8 ALA 10 -0.85967 + 14 ALA 14 ALA 18 -0.46597 + 15 ALA 15 ALA 18 -0.36922 + 16 ALA 17 ALA 19 -1.41848 + 17 ALA 17 ALA 20 -0.65039 + 18 ALA 18 ALA 20 -0.98509 + 19 ALA 19 ALA 21 -0.76611 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.08898 + 2 ALA 2 ALA 5 -0.34792 + 3 ALA 3 ALA 5 -1.21143 + 4 ALA 3 ALA 6 -0.73637 + 5 ALA 4 ALA 6 -1.69570 + 6 ALA 4 ALA 7 -0.95987 + 7 ALA 5 ALA 7 -1.29151 + 8 ALA 5 ALA 8 -0.72159 + 9 ALA 6 ALA 8 -1.27058 + 10 ALA 6 ALA 9 -0.91552 + 11 ALA 7 ALA 9 -1.45450 + 12 ALA 7 ALA 10 -0.35415 + 13 ALA 8 ALA 10 -0.85967 + 14 ALA 14 ALA 18 -0.46597 + 15 ALA 17 ALA 19 -1.41848 + 16 ALA 17 ALA 20 -0.65039 + 17 ALA 18 ALA 20 -0.98509 + 18 ALA 19 ALA 21 -0.76611 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8663338089957 + VDW energy between peptide-group centers: -21.9805894159005 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52070 + 2 ALA 3 ALA 5 -1.36267 + 3 ALA 3 ALA 6 -0.30537 + 4 ALA 4 ALA 6 -0.60804 + 5 ALA 4 ALA 7 -0.32220 + 6 ALA 5 ALA 7 -1.49926 + 7 ALA 5 ALA 8 -0.57413 + 8 ALA 6 ALA 8 -0.95609 + 9 ALA 6 ALA 9 -0.48255 + 10 ALA 7 ALA 9 -1.48671 + 11 ALA 8 ALA 10 -0.71517 + 12 ALA 15 ALA 18 -0.38771 + 13 ALA 16 ALA 18 -0.78968 + 14 ALA 16 ALA 19 -0.41986 + 15 ALA 17 ALA 19 -1.58572 + 16 ALA 17 ALA 20 -0.46449 + 17 ALA 18 ALA 20 -0.83988 + 18 ALA 19 ALA 21 -1.16325 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52070 + 2 ALA 3 ALA 5 -1.36267 + 3 ALA 3 ALA 6 -0.30537 + 4 ALA 4 ALA 6 -0.60804 + 5 ALA 4 ALA 7 -0.32220 + 6 ALA 5 ALA 7 -1.49926 + 7 ALA 5 ALA 8 -0.57413 + 8 ALA 6 ALA 8 -0.95609 + 9 ALA 6 ALA 9 -0.48255 + 10 ALA 7 ALA 9 -1.48671 + 11 ALA 8 ALA 10 -0.71517 + 12 ALA 15 ALA 18 -0.38771 + 13 ALA 16 ALA 18 -0.78968 + 14 ALA 16 ALA 19 -0.41986 + 15 ALA 17 ALA 19 -1.58572 + 16 ALA 17 ALA 20 -0.46449 + 17 ALA 18 ALA 20 -0.83988 + 18 ALA 19 ALA 21 -1.16325 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8192135479901 + VDW energy between peptide-group centers: -16.8608126927912 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.20690 + 2 ALA 2 ALA 5 -0.47302 + 3 ALA 3 ALA 5 -1.38191 + 4 ALA 3 ALA 6 -0.69685 + 5 ALA 4 ALA 6 -1.71099 + 6 ALA 4 ALA 7 -0.42943 + 7 ALA 5 ALA 7 -1.23070 + 8 ALA 5 ALA 8 -0.52058 + 9 ALA 6 ALA 8 -1.50135 + 10 ALA 6 ALA 9 -0.47538 + 11 ALA 7 ALA 9 -0.91539 + 12 ALA 8 ALA 10 -0.59508 + 13 ALA 16 ALA 18 -0.73049 + 14 ALA 17 ALA 19 -1.51909 + 15 ALA 17 ALA 20 -0.33946 + 16 ALA 18 ALA 20 -0.92214 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.20690 + 2 ALA 2 ALA 5 -0.47302 + 3 ALA 3 ALA 5 -1.38191 + 4 ALA 3 ALA 6 -0.69685 + 5 ALA 4 ALA 6 -1.71099 + 6 ALA 4 ALA 7 -0.42943 + 7 ALA 5 ALA 7 -1.23070 + 8 ALA 5 ALA 8 -0.52058 + 9 ALA 6 ALA 8 -1.50135 + 10 ALA 6 ALA 9 -0.47538 + 11 ALA 7 ALA 9 -0.91539 + 12 ALA 8 ALA 10 -0.59508 + 13 ALA 16 ALA 18 -0.73049 + 14 ALA 17 ALA 19 -1.51909 + 15 ALA 17 ALA 20 -0.33946 + 16 ALA 18 ALA 20 -0.92214 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5795164935599 + VDW energy between peptide-group centers: -20.8110890328384 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52390 + 2 ALA 3 ALA 5 -1.46610 + 3 ALA 3 ALA 6 -0.39352 + 4 ALA 4 ALA 6 -0.77243 + 5 ALA 4 ALA 7 -0.40425 + 6 ALA 5 ALA 7 -1.63706 + 7 ALA 5 ALA 8 -0.78354 + 8 ALA 6 ALA 8 -1.19387 + 9 ALA 6 ALA 9 -0.39486 + 10 ALA 7 ALA 9 -1.00764 + 11 ALA 17 ALA 19 -0.59715 + 12 ALA 18 ALA 20 -0.96500 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52390 + 2 ALA 3 ALA 5 -1.46610 + 3 ALA 3 ALA 6 -0.39352 + 4 ALA 4 ALA 6 -0.77243 + 5 ALA 4 ALA 7 -0.40425 + 6 ALA 5 ALA 7 -1.63706 + 7 ALA 5 ALA 8 -0.78354 + 8 ALA 6 ALA 8 -1.19387 + 9 ALA 6 ALA 9 -0.39486 + 10 ALA 7 ALA 9 -1.00764 + 11 ALA 17 ALA 19 -0.59715 + 12 ALA 18 ALA 20 -0.96500 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.3035685184838 + VDW energy between peptide-group centers: -21.9436727641247 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89033 + 2 ALA 2 ALA 5 -0.31230 + 3 ALA 3 ALA 5 -1.10235 + 4 ALA 3 ALA 6 -0.55535 + 5 ALA 4 ALA 6 -1.59143 + 6 ALA 4 ALA 7 -0.64790 + 7 ALA 5 ALA 7 -1.12992 + 8 ALA 5 ALA 8 -0.82088 + 9 ALA 6 ALA 8 -1.62742 + 10 ALA 6 ALA 9 -0.51769 + 11 ALA 7 ALA 9 -0.97492 + 12 ALA 15 ALA 17 -0.63852 + 13 ALA 15 ALA 18 -0.44153 + 14 ALA 17 ALA 19 -1.24810 + 15 ALA 17 ALA 20 -0.49859 + 16 ALA 18 ALA 20 -1.38201 + 17 ALA 18 ALA 21 -0.35394 + 18 ALA 19 ALA 21 -0.93264 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89033 + 2 ALA 2 ALA 5 -0.31230 + 3 ALA 3 ALA 5 -1.10235 + 4 ALA 3 ALA 6 -0.55535 + 5 ALA 4 ALA 6 -1.59143 + 6 ALA 4 ALA 7 -0.64790 + 7 ALA 5 ALA 7 -1.12992 + 8 ALA 5 ALA 8 -0.82088 + 9 ALA 6 ALA 8 -1.62742 + 10 ALA 6 ALA 9 -0.51769 + 11 ALA 7 ALA 9 -0.97492 + 12 ALA 15 ALA 17 -0.63852 + 13 ALA 15 ALA 18 -0.44153 + 14 ALA 17 ALA 19 -1.24810 + 15 ALA 17 ALA 20 -0.49859 + 16 ALA 18 ALA 20 -1.38201 + 17 ALA 18 ALA 21 -0.35394 + 18 ALA 19 ALA 21 -0.93264 +Helix 1 1 9 + UNRES seq: + helix 2 10 +Velocities reset to random values, time 6051.65 +Momenta zeroed out, time 6051.65 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 17 ALA 21 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.7727358408425 + VDW energy between peptide-group centers: -25.1287121469085 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61432 + 2 ALA 3 ALA 5 -1.33901 + 3 ALA 3 ALA 6 -0.52110 + 4 ALA 4 ALA 6 -1.23783 + 5 ALA 4 ALA 7 -0.58146 + 6 ALA 5 ALA 7 -1.40883 + 7 ALA 5 ALA 8 -0.66013 + 8 ALA 6 ALA 8 -1.22165 + 9 ALA 6 ALA 9 -0.37001 + 10 ALA 7 ALA 9 -0.91572 + 11 ALA 14 ALA 18 -0.65418 + 12 ALA 15 ALA 17 -0.89196 + 13 ALA 15 ALA 18 -0.40779 + 14 ALA 17 ALA 19 -1.39681 + 15 ALA 17 ALA 20 -0.55603 + 16 ALA 18 ALA 20 -0.77949 + 17 ALA 18 ALA 21 -0.33290 + 18 ALA 19 ALA 21 -0.98954 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61432 + 2 ALA 3 ALA 5 -1.33901 + 3 ALA 3 ALA 6 -0.52110 + 4 ALA 4 ALA 6 -1.23783 + 5 ALA 4 ALA 7 -0.58146 + 6 ALA 5 ALA 7 -1.40883 + 7 ALA 5 ALA 8 -0.66013 + 8 ALA 6 ALA 8 -1.22165 + 9 ALA 6 ALA 9 -0.37001 + 10 ALA 7 ALA 9 -0.91572 + 11 ALA 14 ALA 18 -0.65418 + 12 ALA 15 ALA 17 -0.89196 + 13 ALA 17 ALA 19 -1.39681 + 14 ALA 17 ALA 20 -0.55603 + 15 ALA 18 ALA 20 -0.77949 + 16 ALA 18 ALA 21 -0.33290 + 17 ALA 19 ALA 21 -0.98954 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9094067878195 + VDW energy between peptide-group centers: -22.5142931918604 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62440 + 2 ALA 3 ALA 5 -1.35356 + 3 ALA 3 ALA 6 -0.55635 + 4 ALA 4 ALA 6 -1.00057 + 5 ALA 4 ALA 7 -0.50478 + 6 ALA 5 ALA 7 -1.27056 + 7 ALA 5 ALA 8 -0.89558 + 8 ALA 6 ALA 8 -1.73482 + 9 ALA 6 ALA 9 -0.47489 + 10 ALA 7 ALA 9 -1.01453 + 11 ALA 14 ALA 18 -0.36588 + 12 ALA 15 ALA 17 -0.61514 + 13 ALA 15 ALA 18 -0.31259 + 14 ALA 17 ALA 19 -1.56094 + 15 ALA 17 ALA 20 -0.36309 + 16 ALA 18 ALA 20 -0.82173 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62440 + 2 ALA 3 ALA 5 -1.35356 + 3 ALA 3 ALA 6 -0.55635 + 4 ALA 4 ALA 6 -1.00057 + 5 ALA 4 ALA 7 -0.50478 + 6 ALA 5 ALA 7 -1.27056 + 7 ALA 5 ALA 8 -0.89558 + 8 ALA 6 ALA 8 -1.73482 + 9 ALA 6 ALA 9 -0.47489 + 10 ALA 7 ALA 9 -1.01453 + 11 ALA 14 ALA 18 -0.36588 + 12 ALA 15 ALA 17 -0.61514 + 13 ALA 17 ALA 19 -1.56094 + 14 ALA 17 ALA 20 -0.36309 + 15 ALA 18 ALA 20 -0.82173 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.7356843274342 + VDW energy between peptide-group centers: -22.5951642283200 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.02024 + 2 ALA 2 ALA 5 -0.47193 + 3 ALA 3 ALA 5 -1.48755 + 4 ALA 3 ALA 6 -0.70350 + 5 ALA 4 ALA 6 -1.52901 + 6 ALA 4 ALA 7 -0.74622 + 7 ALA 5 ALA 7 -1.46598 + 8 ALA 5 ALA 8 -0.76516 + 9 ALA 6 ALA 8 -1.43978 + 10 ALA 6 ALA 9 -0.36513 + 11 ALA 7 ALA 9 -0.84298 + 12 ALA 10 ALA 13 -0.54101 + 13 ALA 17 ALA 19 -0.90360 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.02024 + 2 ALA 2 ALA 5 -0.47193 + 3 ALA 3 ALA 5 -1.48755 + 4 ALA 3 ALA 6 -0.70350 + 5 ALA 4 ALA 6 -1.52901 + 6 ALA 4 ALA 7 -0.74622 + 7 ALA 5 ALA 7 -1.46598 + 8 ALA 5 ALA 8 -0.76516 + 9 ALA 6 ALA 8 -1.43978 + 10 ALA 6 ALA 9 -0.36513 + 11 ALA 7 ALA 9 -0.84298 + 12 ALA 10 ALA 13 -0.54101 + 13 ALA 17 ALA 19 -0.90360 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.1057610610729 + VDW energy between peptide-group centers: -23.1523924089407 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.25288 + 2 ALA 2 ALA 5 -0.44840 + 3 ALA 3 ALA 5 -1.05383 + 4 ALA 3 ALA 6 -0.31560 + 5 ALA 4 ALA 6 -1.09707 + 6 ALA 4 ALA 7 -0.70567 + 7 ALA 5 ALA 7 -1.66352 + 8 ALA 5 ALA 8 -0.46250 + 9 ALA 6 ALA 8 -0.79376 + 10 ALA 6 ALA 9 -0.55092 + 11 ALA 7 ALA 9 -1.74065 + 12 ALA 7 ALA 10 -0.37640 + 13 ALA 8 ALA 10 -0.65968 + 14 ALA 15 ALA 18 -0.38632 + 15 ALA 16 ALA 18 -0.73739 + 16 ALA 17 ALA 19 -0.81456 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.25288 + 2 ALA 2 ALA 5 -0.44840 + 3 ALA 3 ALA 5 -1.05383 + 4 ALA 3 ALA 6 -0.31560 + 5 ALA 4 ALA 6 -1.09707 + 6 ALA 4 ALA 7 -0.70567 + 7 ALA 5 ALA 7 -1.66352 + 8 ALA 5 ALA 8 -0.46250 + 9 ALA 6 ALA 8 -0.79376 + 10 ALA 6 ALA 9 -0.55092 + 11 ALA 7 ALA 9 -1.74065 + 12 ALA 7 ALA 10 -0.37640 + 13 ALA 8 ALA 10 -0.65968 + 14 ALA 15 ALA 18 -0.38632 + 15 ALA 16 ALA 18 -0.73739 + 16 ALA 17 ALA 19 -0.81456 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.6284745602330 + VDW energy between peptide-group centers: -23.6101736285733 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.12885 + 2 ALA 2 ALA 5 -0.31908 + 3 ALA 3 ALA 5 -1.12238 + 4 ALA 3 ALA 6 -0.68806 + 5 ALA 4 ALA 6 -1.52239 + 6 ALA 4 ALA 7 -0.54138 + 7 ALA 5 ALA 7 -0.91923 + 8 ALA 5 ALA 8 -0.70889 + 9 ALA 6 ALA 8 -1.83780 + 10 ALA 6 ALA 9 -0.91687 + 11 ALA 7 ALA 9 -1.14082 + 12 ALA 8 ALA 10 -0.93192 + 13 ALA 15 ALA 18 -0.44566 + 14 ALA 16 ALA 18 -0.77866 + 15 ALA 17 ALA 19 -0.71879 + 16 ALA 18 ALA 20 -0.64803 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.12885 + 2 ALA 2 ALA 5 -0.31908 + 3 ALA 3 ALA 5 -1.12238 + 4 ALA 3 ALA 6 -0.68806 + 5 ALA 4 ALA 6 -1.52239 + 6 ALA 4 ALA 7 -0.54138 + 7 ALA 5 ALA 7 -0.91923 + 8 ALA 5 ALA 8 -0.70889 + 9 ALA 6 ALA 8 -1.83780 + 10 ALA 6 ALA 9 -0.91687 + 11 ALA 7 ALA 9 -1.14082 + 12 ALA 8 ALA 10 -0.93192 + 13 ALA 15 ALA 18 -0.44566 + 14 ALA 16 ALA 18 -0.77866 + 15 ALA 17 ALA 19 -0.71879 + 16 ALA 18 ALA 20 -0.64803 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 13 + 19 ALA 9 ALA 14 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.9350608872539 + VDW energy between peptide-group centers: -24.8523578733498 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.14325 + 2 ALA 2 ALA 5 -0.55190 + 3 ALA 3 ALA 5 -1.55784 + 4 ALA 3 ALA 6 -0.61286 + 5 ALA 4 ALA 6 -1.18209 + 6 ALA 4 ALA 7 -0.56417 + 7 ALA 5 ALA 7 -1.21758 + 8 ALA 5 ALA 8 -0.57199 + 9 ALA 6 ALA 8 -1.06515 + 10 ALA 6 ALA 9 -0.43519 + 11 ALA 7 ALA 9 -1.15349 + 12 ALA 8 ALA 10 -0.92337 + 13 ALA 10 ALA 13 -0.36220 + 14 ALA 17 ALA 19 -1.09987 + 15 ALA 17 ALA 20 -0.41830 + 16 ALA 18 ALA 20 -1.17403 + 17 ALA 18 ALA 21 -0.55006 + 18 ALA 19 ALA 21 -1.17144 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.14325 + 2 ALA 2 ALA 5 -0.55190 + 3 ALA 3 ALA 5 -1.55784 + 4 ALA 3 ALA 6 -0.61286 + 5 ALA 4 ALA 6 -1.18209 + 6 ALA 4 ALA 7 -0.56417 + 7 ALA 5 ALA 7 -1.21758 + 8 ALA 5 ALA 8 -0.57199 + 9 ALA 6 ALA 8 -1.06515 + 10 ALA 6 ALA 9 -0.43519 + 11 ALA 7 ALA 9 -1.15349 + 12 ALA 8 ALA 10 -0.92337 + 13 ALA 10 ALA 13 -0.36220 + 14 ALA 17 ALA 19 -1.09987 + 15 ALA 17 ALA 20 -0.41830 + 16 ALA 18 ALA 20 -1.17403 + 17 ALA 18 ALA 21 -0.55006 + 18 ALA 19 ALA 21 -1.17144 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 10 ALA 13 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 17 ALA 21 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1730593021719 + VDW energy between peptide-group centers: -24.7906866728843 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86635 + 2 ALA 2 ALA 5 -0.37114 + 3 ALA 3 ALA 5 -1.18034 + 4 ALA 3 ALA 6 -0.43580 + 5 ALA 4 ALA 6 -1.08176 + 6 ALA 4 ALA 7 -0.58330 + 7 ALA 5 ALA 7 -1.48839 + 8 ALA 5 ALA 8 -0.59690 + 9 ALA 6 ALA 8 -1.14722 + 10 ALA 6 ALA 9 -0.41643 + 11 ALA 7 ALA 9 -1.13579 + 12 ALA 8 ALA 10 -0.76017 + 13 ALA 17 ALA 19 -1.33352 + 14 ALA 17 ALA 20 -1.08200 + 15 ALA 18 ALA 20 -1.33038 + 16 ALA 18 ALA 21 -0.30697 + 17 ALA 19 ALA 21 -0.53705 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86635 + 2 ALA 2 ALA 5 -0.37114 + 3 ALA 3 ALA 5 -1.18034 + 4 ALA 3 ALA 6 -0.43580 + 5 ALA 4 ALA 6 -1.08176 + 6 ALA 4 ALA 7 -0.58330 + 7 ALA 5 ALA 7 -1.48839 + 8 ALA 5 ALA 8 -0.59690 + 9 ALA 6 ALA 8 -1.14722 + 10 ALA 6 ALA 9 -0.41643 + 11 ALA 7 ALA 9 -1.13579 + 12 ALA 8 ALA 10 -0.76017 + 13 ALA 17 ALA 19 -1.33352 + 14 ALA 17 ALA 20 -1.08200 + 15 ALA 18 ALA 20 -1.33038 + 16 ALA 18 ALA 21 -0.30697 + 17 ALA 19 ALA 21 -0.53705 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.2591839320385 + VDW energy between peptide-group centers: -22.3121169874954 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57316 + 2 ALA 3 ALA 5 -1.61146 + 3 ALA 3 ALA 6 -0.72393 + 4 ALA 4 ALA 6 -1.58570 + 5 ALA 4 ALA 7 -0.69861 + 6 ALA 5 ALA 7 -1.43471 + 7 ALA 5 ALA 8 -0.68131 + 8 ALA 6 ALA 8 -1.29157 + 9 ALA 6 ALA 9 -0.47040 + 10 ALA 7 ALA 9 -1.02368 + 11 ALA 7 ALA 10 -0.34634 + 12 ALA 8 ALA 10 -1.17484 + 13 ALA 14 ALA 18 -0.51005 + 14 ALA 15 ALA 17 -0.83701 + 15 ALA 15 ALA 18 -0.59063 + 16 ALA 16 ALA 18 -0.51003 + 17 ALA 17 ALA 19 -1.40611 + 18 ALA 17 ALA 20 -0.36821 + 19 ALA 18 ALA 20 -0.83948 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57316 + 2 ALA 3 ALA 5 -1.61146 + 3 ALA 3 ALA 6 -0.72393 + 4 ALA 4 ALA 6 -1.58570 + 5 ALA 4 ALA 7 -0.69861 + 6 ALA 5 ALA 7 -1.43471 + 7 ALA 5 ALA 8 -0.68131 + 8 ALA 6 ALA 8 -1.29157 + 9 ALA 6 ALA 9 -0.47040 + 10 ALA 7 ALA 9 -1.02368 + 11 ALA 7 ALA 10 -0.34634 + 12 ALA 8 ALA 10 -1.17484 + 13 ALA 14 ALA 18 -0.51005 + 14 ALA 15 ALA 17 -0.83701 + 15 ALA 15 ALA 18 -0.59063 + 16 ALA 17 ALA 19 -1.40611 + 17 ALA 17 ALA 20 -0.36821 + 18 ALA 18 ALA 20 -0.83948 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 15 ALA 19 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.2797279829056 + VDW energy between peptide-group centers: -25.8385784298004 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63892 + 2 ALA 3 ALA 5 -0.70019 + 3 ALA 3 ALA 6 -0.35142 + 4 ALA 4 ALA 6 -1.46855 + 5 ALA 4 ALA 7 -0.83819 + 6 ALA 5 ALA 7 -1.29884 + 7 ALA 5 ALA 8 -0.53918 + 8 ALA 6 ALA 8 -1.14041 + 9 ALA 6 ALA 9 -0.52332 + 10 ALA 7 ALA 9 -1.13288 + 11 ALA 8 ALA 10 -0.78028 + 12 ALA 14 ALA 18 -0.65241 + 13 ALA 15 ALA 17 -0.61781 + 14 ALA 15 ALA 18 -0.54844 + 15 ALA 16 ALA 18 -0.60425 + 16 ALA 17 ALA 19 -1.17016 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63892 + 2 ALA 3 ALA 5 -0.70019 + 3 ALA 3 ALA 6 -0.35142 + 4 ALA 4 ALA 6 -1.46855 + 5 ALA 4 ALA 7 -0.83819 + 6 ALA 5 ALA 7 -1.29884 + 7 ALA 5 ALA 8 -0.53918 + 8 ALA 6 ALA 8 -1.14041 + 9 ALA 6 ALA 9 -0.52332 + 10 ALA 7 ALA 9 -1.13288 + 11 ALA 8 ALA 10 -0.78028 + 12 ALA 14 ALA 18 -0.65241 + 13 ALA 15 ALA 17 -0.61781 + 14 ALA 17 ALA 19 -1.17016 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 13 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2060351525666 + VDW energy between peptide-group centers: -24.0685454492320 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51617 + 2 ALA 3 ALA 5 -0.82280 + 3 ALA 3 ALA 6 -0.33428 + 4 ALA 4 ALA 6 -1.23440 + 5 ALA 4 ALA 7 -0.65920 + 6 ALA 5 ALA 7 -1.25078 + 7 ALA 5 ALA 8 -0.44177 + 8 ALA 6 ALA 8 -0.99179 + 9 ALA 6 ALA 9 -0.68877 + 10 ALA 7 ALA 9 -1.56484 + 11 ALA 7 ALA 10 -0.33538 + 12 ALA 8 ALA 10 -0.63037 + 13 ALA 14 ALA 17 -0.37133 + 14 ALA 14 ALA 18 -0.41125 + 15 ALA 15 ALA 17 -0.83709 + 16 ALA 17 ALA 19 -1.27612 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51617 + 2 ALA 3 ALA 5 -0.82280 + 3 ALA 3 ALA 6 -0.33428 + 4 ALA 4 ALA 6 -1.23440 + 5 ALA 4 ALA 7 -0.65920 + 6 ALA 5 ALA 7 -1.25078 + 7 ALA 5 ALA 8 -0.44177 + 8 ALA 6 ALA 8 -0.99179 + 9 ALA 6 ALA 9 -0.68877 + 10 ALA 7 ALA 9 -1.56484 + 11 ALA 7 ALA 10 -0.33538 + 12 ALA 8 ALA 10 -0.63037 + 13 ALA 14 ALA 18 -0.41125 + 14 ALA 15 ALA 17 -0.83709 + 15 ALA 17 ALA 19 -1.27612 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 6140.69 +Momenta zeroed out, time 6140.69 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.8912815038979 + VDW energy between peptide-group centers: -21.1064857857069 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51540 + 2 ALA 3 ALA 5 -1.57089 + 3 ALA 3 ALA 6 -0.94688 + 4 ALA 4 ALA 6 -1.51451 + 5 ALA 4 ALA 7 -0.69104 + 6 ALA 5 ALA 7 -1.40169 + 7 ALA 5 ALA 8 -0.57137 + 8 ALA 6 ALA 8 -1.33500 + 9 ALA 6 ALA 9 -0.47906 + 10 ALA 7 ALA 9 -1.07785 + 11 ALA 7 ALA 10 -0.37023 + 12 ALA 8 ALA 10 -1.04583 + 13 ALA 15 ALA 18 -0.34750 + 14 ALA 17 ALA 19 -0.50452 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51540 + 2 ALA 3 ALA 5 -1.57089 + 3 ALA 3 ALA 6 -0.94688 + 4 ALA 4 ALA 6 -1.51451 + 5 ALA 4 ALA 7 -0.69104 + 6 ALA 5 ALA 7 -1.40169 + 7 ALA 5 ALA 8 -0.57137 + 8 ALA 6 ALA 8 -1.33500 + 9 ALA 6 ALA 9 -0.47906 + 10 ALA 7 ALA 9 -1.07785 + 11 ALA 7 ALA 10 -0.37023 + 12 ALA 8 ALA 10 -1.04583 + 13 ALA 15 ALA 18 -0.34750 + 14 ALA 17 ALA 19 -0.50452 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5009427408334 + VDW energy between peptide-group centers: -23.6686997899345 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.33925 + 2 ALA 3 ALA 6 -0.48155 + 3 ALA 4 ALA 6 -0.95561 + 4 ALA 4 ALA 7 -0.51396 + 5 ALA 5 ALA 7 -1.19296 + 6 ALA 5 ALA 8 -0.40734 + 7 ALA 6 ALA 8 -0.84885 + 8 ALA 6 ALA 9 -0.41792 + 9 ALA 7 ALA 9 -1.52331 + 10 ALA 7 ALA 10 -0.46138 + 11 ALA 8 ALA 10 -0.85201 + 12 ALA 14 ALA 18 -0.31106 + 13 ALA 15 ALA 17 -0.65342 + 14 ALA 15 ALA 18 -0.40054 + 15 ALA 16 ALA 18 -0.51668 + 16 ALA 17 ALA 19 -0.81396 + 17 ALA 18 ALA 20 -0.63024 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.33925 + 2 ALA 3 ALA 6 -0.48155 + 3 ALA 4 ALA 6 -0.95561 + 4 ALA 4 ALA 7 -0.51396 + 5 ALA 5 ALA 7 -1.19296 + 6 ALA 5 ALA 8 -0.40734 + 7 ALA 6 ALA 8 -0.84885 + 8 ALA 6 ALA 9 -0.41792 + 9 ALA 7 ALA 9 -1.52331 + 10 ALA 7 ALA 10 -0.46138 + 11 ALA 8 ALA 10 -0.85201 + 12 ALA 14 ALA 18 -0.31106 + 13 ALA 15 ALA 17 -0.65342 + 14 ALA 15 ALA 18 -0.40054 + 15 ALA 16 ALA 18 -0.51668 + 16 ALA 17 ALA 19 -0.81396 + 17 ALA 18 ALA 20 -0.63024 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4600192678286 + VDW energy between peptide-group centers: -22.1228176669940 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24048 + 2 ALA 3 ALA 6 -0.62450 + 3 ALA 4 ALA 6 -1.59572 + 4 ALA 4 ALA 7 -0.75642 + 5 ALA 5 ALA 7 -1.37012 + 6 ALA 5 ALA 8 -0.68514 + 7 ALA 6 ALA 8 -1.38540 + 8 ALA 6 ALA 9 -0.50207 + 9 ALA 7 ALA 9 -0.94543 + 10 ALA 7 ALA 10 -0.41427 + 11 ALA 8 ALA 10 -1.05190 + 12 ALA 14 ALA 17 -0.32009 + 13 ALA 14 ALA 18 -0.48243 + 14 ALA 15 ALA 17 -0.81618 + 15 ALA 15 ALA 18 -0.37456 + 16 ALA 17 ALA 19 -1.30959 + 17 ALA 18 ALA 20 -0.70485 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24048 + 2 ALA 3 ALA 6 -0.62450 + 3 ALA 4 ALA 6 -1.59572 + 4 ALA 4 ALA 7 -0.75642 + 5 ALA 5 ALA 7 -1.37012 + 6 ALA 5 ALA 8 -0.68514 + 7 ALA 6 ALA 8 -1.38540 + 8 ALA 6 ALA 9 -0.50207 + 9 ALA 7 ALA 9 -0.94543 + 10 ALA 7 ALA 10 -0.41427 + 11 ALA 8 ALA 10 -1.05190 + 12 ALA 14 ALA 18 -0.48243 + 13 ALA 15 ALA 17 -0.81618 + 14 ALA 17 ALA 19 -1.30959 + 15 ALA 18 ALA 20 -0.70485 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9362339558441 + VDW energy between peptide-group centers: -22.7898991416334 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.42648 + 2 ALA 3 ALA 6 -0.57436 + 3 ALA 4 ALA 6 -1.12603 + 4 ALA 4 ALA 7 -0.64285 + 5 ALA 5 ALA 7 -1.35065 + 6 ALA 5 ALA 8 -0.48134 + 7 ALA 6 ALA 8 -0.90061 + 8 ALA 6 ALA 9 -0.59236 + 9 ALA 7 ALA 9 -1.70956 + 10 ALA 7 ALA 10 -0.49232 + 11 ALA 8 ALA 10 -0.80978 + 12 ALA 14 ALA 18 -0.61084 + 13 ALA 15 ALA 17 -0.81366 + 14 ALA 15 ALA 18 -0.37388 + 15 ALA 17 ALA 19 -0.82385 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.42648 + 2 ALA 3 ALA 6 -0.57436 + 3 ALA 4 ALA 6 -1.12603 + 4 ALA 4 ALA 7 -0.64285 + 5 ALA 5 ALA 7 -1.35065 + 6 ALA 5 ALA 8 -0.48134 + 7 ALA 6 ALA 8 -0.90061 + 8 ALA 6 ALA 9 -0.59236 + 9 ALA 7 ALA 9 -1.70956 + 10 ALA 7 ALA 10 -0.49232 + 11 ALA 8 ALA 10 -0.80978 + 12 ALA 14 ALA 18 -0.61084 + 13 ALA 15 ALA 17 -0.81366 + 14 ALA 17 ALA 19 -0.82385 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1524703856708 + VDW energy between peptide-group centers: -20.4874516937360 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71397 + 2 ALA 3 ALA 5 -1.03632 + 3 ALA 3 ALA 6 -0.69384 + 4 ALA 4 ALA 6 -1.56313 + 5 ALA 4 ALA 7 -0.69311 + 6 ALA 5 ALA 7 -1.16924 + 7 ALA 5 ALA 8 -0.57766 + 8 ALA 6 ALA 8 -1.41654 + 9 ALA 6 ALA 9 -0.65253 + 10 ALA 7 ALA 9 -1.33383 + 11 ALA 7 ALA 10 -0.42289 + 12 ALA 8 ALA 10 -0.92924 + 13 ALA 13 ALA 15 -0.76502 + 14 ALA 14 ALA 17 -0.38517 + 15 ALA 15 ALA 17 -0.87526 + 16 ALA 19 ALA 21 -1.88415 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71397 + 2 ALA 3 ALA 5 -1.03632 + 3 ALA 3 ALA 6 -0.69384 + 4 ALA 4 ALA 6 -1.56313 + 5 ALA 4 ALA 7 -0.69311 + 6 ALA 5 ALA 7 -1.16924 + 7 ALA 5 ALA 8 -0.57766 + 8 ALA 6 ALA 8 -1.41654 + 9 ALA 6 ALA 9 -0.65253 + 10 ALA 7 ALA 9 -1.33383 + 11 ALA 7 ALA 10 -0.42289 + 12 ALA 8 ALA 10 -0.92924 + 13 ALA 13 ALA 15 -0.76502 + 14 ALA 14 ALA 17 -0.38517 + 15 ALA 15 ALA 17 -0.87526 + 16 ALA 19 ALA 21 -1.88415 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.9502594297339 + VDW energy between peptide-group centers: -24.1838121514735 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.90155 + 2 ALA 2 ALA 5 -0.44849 + 3 ALA 3 ALA 5 -1.47318 + 4 ALA 3 ALA 6 -0.59955 + 5 ALA 4 ALA 6 -1.16500 + 6 ALA 4 ALA 7 -0.57165 + 7 ALA 5 ALA 7 -1.52971 + 8 ALA 5 ALA 8 -0.69615 + 9 ALA 6 ALA 8 -1.28844 + 10 ALA 6 ALA 9 -0.35278 + 11 ALA 7 ALA 9 -0.93152 + 12 ALA 7 ALA 10 -0.40744 + 13 ALA 8 ALA 10 -1.31400 + 14 ALA 14 ALA 18 -0.71828 + 15 ALA 15 ALA 17 -0.75777 + 16 ALA 15 ALA 18 -0.39689 + 17 ALA 17 ALA 19 -1.02094 + 18 ALA 18 ALA 20 -0.88738 + 19 ALA 19 ALA 21 -0.79646 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.90155 + 2 ALA 2 ALA 5 -0.44849 + 3 ALA 3 ALA 5 -1.47318 + 4 ALA 3 ALA 6 -0.59955 + 5 ALA 4 ALA 6 -1.16500 + 6 ALA 4 ALA 7 -0.57165 + 7 ALA 5 ALA 7 -1.52971 + 8 ALA 5 ALA 8 -0.69615 + 9 ALA 6 ALA 8 -1.28844 + 10 ALA 6 ALA 9 -0.35278 + 11 ALA 7 ALA 9 -0.93152 + 12 ALA 7 ALA 10 -0.40744 + 13 ALA 8 ALA 10 -1.31400 + 14 ALA 14 ALA 18 -0.71828 + 15 ALA 15 ALA 17 -0.75777 + 16 ALA 17 ALA 19 -1.02094 + 17 ALA 18 ALA 20 -0.88738 + 18 ALA 19 ALA 21 -0.79646 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1579731438990 + VDW energy between peptide-group centers: -26.5271634723527 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76568 + 2 ALA 3 ALA 5 -1.19332 + 3 ALA 3 ALA 6 -0.38507 + 4 ALA 4 ALA 6 -1.03505 + 5 ALA 4 ALA 7 -0.52530 + 6 ALA 5 ALA 7 -1.31135 + 7 ALA 5 ALA 8 -0.63699 + 8 ALA 6 ALA 8 -1.08936 + 9 ALA 6 ALA 9 -0.40538 + 10 ALA 7 ALA 9 -1.05698 + 11 ALA 7 ALA 10 -0.36208 + 12 ALA 8 ALA 10 -0.92700 + 13 ALA 14 ALA 18 -0.36405 + 14 ALA 15 ALA 17 -1.07310 + 15 ALA 15 ALA 18 -0.33071 + 16 ALA 17 ALA 19 -0.95175 + 17 ALA 17 ALA 20 -0.49085 + 18 ALA 18 ALA 20 -1.33669 + 19 ALA 18 ALA 21 -0.43089 + 20 ALA 19 ALA 21 -0.88992 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76568 + 2 ALA 3 ALA 5 -1.19332 + 3 ALA 3 ALA 6 -0.38507 + 4 ALA 4 ALA 6 -1.03505 + 5 ALA 4 ALA 7 -0.52530 + 6 ALA 5 ALA 7 -1.31135 + 7 ALA 5 ALA 8 -0.63699 + 8 ALA 6 ALA 8 -1.08936 + 9 ALA 6 ALA 9 -0.40538 + 10 ALA 7 ALA 9 -1.05698 + 11 ALA 7 ALA 10 -0.36208 + 12 ALA 8 ALA 10 -0.92700 + 13 ALA 14 ALA 18 -0.36405 + 14 ALA 15 ALA 17 -1.07310 + 15 ALA 17 ALA 19 -0.95175 + 16 ALA 17 ALA 20 -0.49085 + 17 ALA 18 ALA 20 -1.33669 + 18 ALA 18 ALA 21 -0.43089 + 19 ALA 19 ALA 21 -0.88992 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.1962284925397 + VDW energy between peptide-group centers: -23.4778817214574 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.83859 + 2 ALA 3 ALA 5 -1.34118 + 3 ALA 3 ALA 6 -0.64830 + 4 ALA 4 ALA 6 -1.61898 + 5 ALA 4 ALA 7 -0.82019 + 6 ALA 5 ALA 7 -1.42666 + 7 ALA 5 ALA 8 -0.77683 + 8 ALA 6 ALA 8 -1.38476 + 9 ALA 6 ALA 9 -0.61394 + 10 ALA 7 ALA 9 -1.08404 + 11 ALA 7 ALA 10 -0.35580 + 12 ALA 8 ALA 10 -0.95736 + 13 ALA 14 ALA 18 -0.31063 + 14 ALA 15 ALA 17 -0.79544 + 15 ALA 17 ALA 19 -0.95200 + 16 ALA 17 ALA 20 -0.42541 + 17 ALA 18 ALA 20 -1.21647 + 18 ALA 19 ALA 21 -0.67137 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.83859 + 2 ALA 3 ALA 5 -1.34118 + 3 ALA 3 ALA 6 -0.64830 + 4 ALA 4 ALA 6 -1.61898 + 5 ALA 4 ALA 7 -0.82019 + 6 ALA 5 ALA 7 -1.42666 + 7 ALA 5 ALA 8 -0.77683 + 8 ALA 6 ALA 8 -1.38476 + 9 ALA 6 ALA 9 -0.61394 + 10 ALA 7 ALA 9 -1.08404 + 11 ALA 7 ALA 10 -0.35580 + 12 ALA 8 ALA 10 -0.95736 + 13 ALA 14 ALA 18 -0.31063 + 14 ALA 15 ALA 17 -0.79544 + 15 ALA 17 ALA 19 -0.95200 + 16 ALA 17 ALA 20 -0.42541 + 17 ALA 18 ALA 20 -1.21647 + 18 ALA 19 ALA 21 -0.67137 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8602334001856 + VDW energy between peptide-group centers: -21.7508827434141 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76583 + 2 ALA 3 ALA 5 -1.16935 + 3 ALA 3 ALA 6 -0.64185 + 4 ALA 4 ALA 6 -1.26576 + 5 ALA 4 ALA 7 -0.53816 + 6 ALA 5 ALA 7 -1.07032 + 7 ALA 5 ALA 8 -0.34408 + 8 ALA 6 ALA 8 -1.03743 + 9 ALA 6 ALA 9 -0.55246 + 10 ALA 7 ALA 9 -1.53362 + 11 ALA 7 ALA 10 -0.30246 + 12 ALA 8 ALA 10 -0.71345 + 13 ALA 14 ALA 18 -0.31775 + 14 ALA 15 ALA 17 -1.51810 + 15 ALA 15 ALA 18 -0.41543 + 16 ALA 17 ALA 19 -1.66650 + 17 ALA 17 ALA 20 -0.43108 + 18 ALA 18 ALA 20 -0.84862 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76583 + 2 ALA 3 ALA 5 -1.16935 + 3 ALA 3 ALA 6 -0.64185 + 4 ALA 4 ALA 6 -1.26576 + 5 ALA 4 ALA 7 -0.53816 + 6 ALA 5 ALA 7 -1.07032 + 7 ALA 5 ALA 8 -0.34408 + 8 ALA 6 ALA 8 -1.03743 + 9 ALA 6 ALA 9 -0.55246 + 10 ALA 7 ALA 9 -1.53362 + 11 ALA 7 ALA 10 -0.30246 + 12 ALA 8 ALA 10 -0.71345 + 13 ALA 14 ALA 18 -0.31775 + 14 ALA 15 ALA 17 -1.51810 + 15 ALA 15 ALA 18 -0.41543 + 16 ALA 17 ALA 19 -1.66650 + 17 ALA 17 ALA 20 -0.43108 + 18 ALA 18 ALA 20 -0.84862 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9222292807190 + VDW energy between peptide-group centers: -22.2239203149645 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88284 + 2 ALA 2 ALA 5 -0.38350 + 3 ALA 3 ALA 5 -1.36279 + 4 ALA 3 ALA 6 -0.73384 + 5 ALA 4 ALA 6 -1.35667 + 6 ALA 4 ALA 7 -0.57515 + 7 ALA 5 ALA 7 -1.34936 + 8 ALA 5 ALA 8 -0.30978 + 9 ALA 6 ALA 8 -1.00232 + 10 ALA 6 ALA 9 -0.41693 + 11 ALA 7 ALA 9 -1.33166 + 12 ALA 8 ALA 10 -0.52383 + 13 ALA 16 ALA 18 -1.21920 + 14 ALA 16 ALA 19 -0.53537 + 15 ALA 17 ALA 19 -1.10354 + 16 ALA 17 ALA 20 -0.40444 + 17 ALA 18 ALA 20 -0.89609 + 18 ALA 19 ALA 21 -0.54990 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88284 + 2 ALA 2 ALA 5 -0.38350 + 3 ALA 3 ALA 5 -1.36279 + 4 ALA 3 ALA 6 -0.73384 + 5 ALA 4 ALA 6 -1.35667 + 6 ALA 4 ALA 7 -0.57515 + 7 ALA 5 ALA 7 -1.34936 + 8 ALA 5 ALA 8 -0.30978 + 9 ALA 6 ALA 8 -1.00232 + 10 ALA 6 ALA 9 -0.41693 + 11 ALA 7 ALA 9 -1.33166 + 12 ALA 8 ALA 10 -0.52383 + 13 ALA 16 ALA 18 -1.21920 + 14 ALA 16 ALA 19 -0.53537 + 15 ALA 17 ALA 19 -1.10354 + 16 ALA 17 ALA 20 -0.40444 + 17 ALA 18 ALA 20 -0.89609 + 18 ALA 19 ALA 21 -0.54990 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 6230.57 +Momenta zeroed out, time 6230.57 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.5343323770517 + VDW energy between peptide-group centers: -23.6500120372108 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58513 + 2 ALA 3 ALA 5 -1.28066 + 3 ALA 3 ALA 6 -0.48526 + 4 ALA 4 ALA 6 -1.15254 + 5 ALA 4 ALA 7 -0.51879 + 6 ALA 5 ALA 7 -1.44421 + 7 ALA 5 ALA 8 -0.84969 + 8 ALA 6 ALA 8 -1.42826 + 9 ALA 6 ALA 9 -0.80074 + 10 ALA 7 ALA 9 -1.23176 + 11 ALA 7 ALA 10 -0.38329 + 12 ALA 8 ALA 10 -0.83120 + 13 ALA 15 ALA 19 -0.38176 + 14 ALA 16 ALA 18 -0.80818 + 15 ALA 16 ALA 19 -0.44237 + 16 ALA 17 ALA 19 -1.49175 + 17 ALA 17 ALA 20 -0.46157 + 18 ALA 18 ALA 20 -0.86732 + 19 ALA 19 ALA 21 -0.82427 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58513 + 2 ALA 3 ALA 5 -1.28066 + 3 ALA 3 ALA 6 -0.48526 + 4 ALA 4 ALA 6 -1.15254 + 5 ALA 4 ALA 7 -0.51879 + 6 ALA 5 ALA 7 -1.44421 + 7 ALA 5 ALA 8 -0.84969 + 8 ALA 6 ALA 8 -1.42826 + 9 ALA 6 ALA 9 -0.80074 + 10 ALA 7 ALA 9 -1.23176 + 11 ALA 7 ALA 10 -0.38329 + 12 ALA 8 ALA 10 -0.83120 + 13 ALA 15 ALA 19 -0.38176 + 14 ALA 16 ALA 18 -0.80818 + 15 ALA 16 ALA 19 -0.44237 + 16 ALA 17 ALA 19 -1.49175 + 17 ALA 17 ALA 20 -0.46157 + 18 ALA 18 ALA 20 -0.86732 + 19 ALA 19 ALA 21 -0.82427 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.4875629434058 + VDW energy between peptide-group centers: -19.7823445749230 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71683 + 2 ALA 2 ALA 5 -0.35607 + 3 ALA 3 ALA 5 -1.59446 + 4 ALA 3 ALA 6 -0.71918 + 5 ALA 4 ALA 6 -0.99565 + 6 ALA 4 ALA 7 -0.68872 + 7 ALA 5 ALA 7 -1.69354 + 8 ALA 5 ALA 8 -1.13608 + 9 ALA 6 ALA 8 -1.55314 + 10 ALA 6 ALA 9 -0.71805 + 11 ALA 7 ALA 9 -1.38135 + 12 ALA 7 ALA 10 -0.31665 + 13 ALA 8 ALA 10 -0.89791 + 14 ALA 16 ALA 18 -0.98955 + 15 ALA 16 ALA 19 -0.43964 + 16 ALA 17 ALA 19 -1.16006 + 17 ALA 17 ALA 20 -0.48924 + 18 ALA 18 ALA 20 -1.26942 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71683 + 2 ALA 2 ALA 5 -0.35607 + 3 ALA 3 ALA 5 -1.59446 + 4 ALA 3 ALA 6 -0.71918 + 5 ALA 4 ALA 6 -0.99565 + 6 ALA 4 ALA 7 -0.68872 + 7 ALA 5 ALA 7 -1.69354 + 8 ALA 5 ALA 8 -1.13608 + 9 ALA 6 ALA 8 -1.55314 + 10 ALA 6 ALA 9 -0.71805 + 11 ALA 7 ALA 9 -1.38135 + 12 ALA 7 ALA 10 -0.31665 + 13 ALA 8 ALA 10 -0.89791 + 14 ALA 16 ALA 18 -0.98955 + 15 ALA 16 ALA 19 -0.43964 + 16 ALA 17 ALA 19 -1.16006 + 17 ALA 17 ALA 20 -0.48924 + 18 ALA 18 ALA 20 -1.26942 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7277689087746 + VDW energy between peptide-group centers: -21.3353294428893 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.82427 + 2 ALA 3 ALA 5 -0.82622 + 3 ALA 3 ALA 6 -0.45694 + 4 ALA 4 ALA 6 -1.25804 + 5 ALA 4 ALA 7 -0.62509 + 6 ALA 5 ALA 7 -1.13702 + 7 ALA 5 ALA 8 -0.38950 + 8 ALA 6 ALA 8 -1.01063 + 9 ALA 6 ALA 9 -0.35120 + 10 ALA 7 ALA 9 -1.06394 + 11 ALA 8 ALA 10 -0.91426 + 12 ALA 16 ALA 18 -0.65519 + 13 ALA 17 ALA 19 -1.67048 + 14 ALA 17 ALA 20 -0.34272 + 15 ALA 18 ALA 20 -0.73175 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.82427 + 2 ALA 3 ALA 5 -0.82622 + 3 ALA 3 ALA 6 -0.45694 + 4 ALA 4 ALA 6 -1.25804 + 5 ALA 4 ALA 7 -0.62509 + 6 ALA 5 ALA 7 -1.13702 + 7 ALA 5 ALA 8 -0.38950 + 8 ALA 6 ALA 8 -1.01063 + 9 ALA 6 ALA 9 -0.35120 + 10 ALA 7 ALA 9 -1.06394 + 11 ALA 8 ALA 10 -0.91426 + 12 ALA 16 ALA 18 -0.65519 + 13 ALA 17 ALA 19 -1.67048 + 14 ALA 17 ALA 20 -0.34272 + 15 ALA 18 ALA 20 -0.73175 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 11 ALA 13 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9477957498900 + VDW energy between peptide-group centers: -18.2887152766384 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99603 + 2 ALA 4 ALA 6 -0.97011 + 3 ALA 4 ALA 7 -0.44794 + 4 ALA 5 ALA 7 -1.67675 + 5 ALA 5 ALA 8 -0.40469 + 6 ALA 6 ALA 8 -0.89615 + 7 ALA 6 ALA 9 -0.38089 + 8 ALA 7 ALA 9 -1.36163 + 9 ALA 8 ALA 10 -0.52279 + 10 ALA 17 ALA 19 -1.57941 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99603 + 2 ALA 4 ALA 6 -0.97011 + 3 ALA 4 ALA 7 -0.44794 + 4 ALA 5 ALA 7 -1.67675 + 5 ALA 5 ALA 8 -0.40469 + 6 ALA 6 ALA 8 -0.89615 + 7 ALA 6 ALA 9 -0.38089 + 8 ALA 7 ALA 9 -1.36163 + 9 ALA 8 ALA 10 -0.52279 + 10 ALA 17 ALA 19 -1.57941 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 11 ALA 13 + 14 ALA 13 ALA 15 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 17 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3941026517281 + VDW energy between peptide-group centers: -22.7311439831977 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.76910 + 2 ALA 4 ALA 6 -0.72592 + 3 ALA 5 ALA 7 -1.30182 + 4 ALA 5 ALA 8 -0.54124 + 5 ALA 6 ALA 8 -1.10737 + 6 ALA 6 ALA 9 -0.45441 + 7 ALA 7 ALA 9 -1.10773 + 8 ALA 8 ALA 10 -0.58976 + 9 ALA 15 ALA 17 -0.67378 + 10 ALA 17 ALA 19 -1.25476 + 11 ALA 17 ALA 20 -0.40580 + 12 ALA 18 ALA 20 -0.93590 + 13 ALA 19 ALA 21 -0.59861 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.76910 + 2 ALA 4 ALA 6 -0.72592 + 3 ALA 5 ALA 7 -1.30182 + 4 ALA 5 ALA 8 -0.54124 + 5 ALA 6 ALA 8 -1.10737 + 6 ALA 6 ALA 9 -0.45441 + 7 ALA 7 ALA 9 -1.10773 + 8 ALA 8 ALA 10 -0.58976 + 9 ALA 15 ALA 17 -0.67378 + 10 ALA 17 ALA 19 -1.25476 + 11 ALA 17 ALA 20 -0.40580 + 12 ALA 18 ALA 20 -0.93590 + 13 ALA 19 ALA 21 -0.59861 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0681603359644 + VDW energy between peptide-group centers: -23.2101681508146 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.95261 + 2 ALA 4 ALA 6 -0.97393 + 3 ALA 4 ALA 7 -0.36216 + 4 ALA 5 ALA 7 -1.15353 + 5 ALA 5 ALA 8 -0.61214 + 6 ALA 6 ALA 8 -1.16435 + 7 ALA 6 ALA 9 -0.47237 + 8 ALA 7 ALA 9 -1.03391 + 9 ALA 8 ALA 10 -0.58622 + 10 ALA 14 ALA 17 -0.33737 + 11 ALA 14 ALA 18 -1.08290 + 12 ALA 15 ALA 17 -1.05693 + 13 ALA 15 ALA 18 -0.56821 + 14 ALA 17 ALA 19 -1.07235 + 15 ALA 17 ALA 20 -0.38242 + 16 ALA 18 ALA 20 -1.19640 + 17 ALA 18 ALA 21 -0.35909 + 18 ALA 19 ALA 21 -1.37028 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.95261 + 2 ALA 4 ALA 6 -0.97393 + 3 ALA 4 ALA 7 -0.36216 + 4 ALA 5 ALA 7 -1.15353 + 5 ALA 5 ALA 8 -0.61214 + 6 ALA 6 ALA 8 -1.16435 + 7 ALA 6 ALA 9 -0.47237 + 8 ALA 7 ALA 9 -1.03391 + 9 ALA 8 ALA 10 -0.58622 + 10 ALA 14 ALA 18 -1.08290 + 11 ALA 15 ALA 17 -1.05693 + 12 ALA 17 ALA 19 -1.07235 + 13 ALA 17 ALA 20 -0.38242 + 14 ALA 18 ALA 20 -1.19640 + 15 ALA 18 ALA 21 -0.35909 + 16 ALA 19 ALA 21 -1.37028 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7624900155729 + VDW energy between peptide-group centers: -20.4777517491190 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19900 + 2 ALA 3 ALA 6 -0.70755 + 3 ALA 4 ALA 6 -1.82257 + 4 ALA 4 ALA 7 -0.70723 + 5 ALA 5 ALA 7 -1.12061 + 6 ALA 5 ALA 8 -0.43404 + 7 ALA 6 ALA 8 -1.19137 + 8 ALA 6 ALA 9 -0.46630 + 9 ALA 7 ALA 9 -1.26206 + 10 ALA 8 ALA 10 -0.54461 + 11 ALA 15 ALA 18 -0.31848 + 12 ALA 16 ALA 18 -0.59606 + 13 ALA 17 ALA 19 -0.73912 + 14 ALA 18 ALA 20 -0.62097 + 15 ALA 19 ALA 21 -0.56405 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19900 + 2 ALA 3 ALA 6 -0.70755 + 3 ALA 4 ALA 6 -1.82257 + 4 ALA 4 ALA 7 -0.70723 + 5 ALA 5 ALA 7 -1.12061 + 6 ALA 5 ALA 8 -0.43404 + 7 ALA 6 ALA 8 -1.19137 + 8 ALA 6 ALA 9 -0.46630 + 9 ALA 7 ALA 9 -1.26206 + 10 ALA 8 ALA 10 -0.54461 + 11 ALA 15 ALA 18 -0.31848 + 12 ALA 16 ALA 18 -0.59606 + 13 ALA 17 ALA 19 -0.73912 + 14 ALA 18 ALA 20 -0.62097 + 15 ALA 19 ALA 21 -0.56405 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.2106658863263 + VDW energy between peptide-group centers: -23.1037184588526 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.14550 + 2 ALA 3 ALA 6 -0.51374 + 3 ALA 4 ALA 6 -1.09954 + 4 ALA 4 ALA 7 -0.56630 + 5 ALA 5 ALA 7 -1.29862 + 6 ALA 5 ALA 8 -0.36130 + 7 ALA 6 ALA 8 -0.85415 + 8 ALA 6 ALA 9 -0.41998 + 9 ALA 7 ALA 9 -1.48013 + 10 ALA 8 ALA 10 -0.64793 + 11 ALA 15 ALA 18 -0.37370 + 12 ALA 16 ALA 18 -0.61905 + 13 ALA 17 ALA 19 -1.07002 + 14 ALA 18 ALA 20 -0.64720 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.14550 + 2 ALA 3 ALA 6 -0.51374 + 3 ALA 4 ALA 6 -1.09954 + 4 ALA 4 ALA 7 -0.56630 + 5 ALA 5 ALA 7 -1.29862 + 6 ALA 5 ALA 8 -0.36130 + 7 ALA 6 ALA 8 -0.85415 + 8 ALA 6 ALA 9 -0.41998 + 9 ALA 7 ALA 9 -1.48013 + 10 ALA 8 ALA 10 -0.64793 + 11 ALA 15 ALA 18 -0.37370 + 12 ALA 16 ALA 18 -0.61905 + 13 ALA 17 ALA 19 -1.07002 + 14 ALA 18 ALA 20 -0.64720 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 14 + 18 ALA 8 ALA 15 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 14 ALA 19 + 28 ALA 15 ALA 17 + 29 ALA 15 ALA 18 + 30 ALA 15 ALA 19 + 31 ALA 16 ALA 18 + 32 ALA 16 ALA 19 + 33 ALA 17 ALA 19 + 34 ALA 17 ALA 20 + 35 ALA 18 ALA 20 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.4836208387468 + VDW energy between peptide-group centers: -26.1204003777262 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.11120 + 2 ALA 3 ALA 6 -0.48582 + 3 ALA 4 ALA 6 -1.33881 + 4 ALA 4 ALA 7 -0.73336 + 5 ALA 5 ALA 7 -1.46910 + 6 ALA 5 ALA 8 -0.62585 + 7 ALA 6 ALA 8 -1.20392 + 8 ALA 6 ALA 9 -0.62314 + 9 ALA 7 ALA 9 -1.22355 + 10 ALA 7 ALA 10 -0.33394 + 11 ALA 8 ALA 10 -0.68620 + 12 ALA 14 ALA 18 -0.42618 + 13 ALA 15 ALA 17 -0.73272 + 14 ALA 15 ALA 18 -0.38423 + 15 ALA 17 ALA 19 -1.33434 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.11120 + 2 ALA 3 ALA 6 -0.48582 + 3 ALA 4 ALA 6 -1.33881 + 4 ALA 4 ALA 7 -0.73336 + 5 ALA 5 ALA 7 -1.46910 + 6 ALA 5 ALA 8 -0.62585 + 7 ALA 6 ALA 8 -1.20392 + 8 ALA 6 ALA 9 -0.62314 + 9 ALA 7 ALA 9 -1.22355 + 10 ALA 7 ALA 10 -0.33394 + 11 ALA 8 ALA 10 -0.68620 + 12 ALA 14 ALA 18 -0.42618 + 13 ALA 15 ALA 17 -0.73272 + 14 ALA 17 ALA 19 -1.33434 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4423243844746 + VDW energy between peptide-group centers: -24.9650249614124 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05619 + 2 ALA 3 ALA 6 -0.52300 + 3 ALA 4 ALA 6 -1.37059 + 4 ALA 4 ALA 7 -0.68689 + 5 ALA 5 ALA 7 -1.32786 + 6 ALA 5 ALA 8 -0.83369 + 7 ALA 6 ALA 8 -1.36655 + 8 ALA 6 ALA 9 -0.75630 + 9 ALA 7 ALA 9 -1.20345 + 10 ALA 7 ALA 10 -0.53203 + 11 ALA 8 ALA 10 -1.30759 + 12 ALA 17 ALA 19 -1.16864 + 13 ALA 18 ALA 20 -0.86529 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05619 + 2 ALA 3 ALA 6 -0.52300 + 3 ALA 4 ALA 6 -1.37059 + 4 ALA 4 ALA 7 -0.68689 + 5 ALA 5 ALA 7 -1.32786 + 6 ALA 5 ALA 8 -0.83369 + 7 ALA 6 ALA 8 -1.36655 + 8 ALA 6 ALA 9 -0.75630 + 9 ALA 7 ALA 9 -1.20345 + 10 ALA 7 ALA 10 -0.53203 + 11 ALA 8 ALA 10 -1.30759 + 12 ALA 17 ALA 19 -1.16864 + 13 ALA 18 ALA 20 -0.86529 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 6322.60 +Momenta zeroed out, time 6322.60 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 ALA 14 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.4101388308012 + VDW energy between peptide-group centers: -22.6593970482523 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.95522 + 2 ALA 3 ALA 6 -0.49125 + 3 ALA 4 ALA 6 -1.39108 + 4 ALA 4 ALA 7 -0.57633 + 5 ALA 5 ALA 7 -1.11233 + 6 ALA 5 ALA 8 -0.38964 + 7 ALA 6 ALA 8 -1.10558 + 8 ALA 6 ALA 9 -0.35253 + 9 ALA 7 ALA 9 -1.01061 + 10 ALA 7 ALA 10 -0.30369 + 11 ALA 8 ALA 10 -0.95869 + 12 ALA 16 ALA 18 -0.93080 + 13 ALA 16 ALA 19 -0.59222 + 14 ALA 17 ALA 19 -1.56494 + 15 ALA 18 ALA 20 -0.70137 + 16 ALA 19 ALA 21 -0.74469 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.95522 + 2 ALA 3 ALA 6 -0.49125 + 3 ALA 4 ALA 6 -1.39108 + 4 ALA 4 ALA 7 -0.57633 + 5 ALA 5 ALA 7 -1.11233 + 6 ALA 5 ALA 8 -0.38964 + 7 ALA 6 ALA 8 -1.10558 + 8 ALA 6 ALA 9 -0.35253 + 9 ALA 7 ALA 9 -1.01061 + 10 ALA 7 ALA 10 -0.30369 + 11 ALA 8 ALA 10 -0.95869 + 12 ALA 16 ALA 18 -0.93080 + 13 ALA 16 ALA 19 -0.59222 + 14 ALA 17 ALA 19 -1.56494 + 15 ALA 18 ALA 20 -0.70137 + 16 ALA 19 ALA 21 -0.74469 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 15 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1115326591704 + VDW energy between peptide-group centers: -24.5084665084873 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.09645 + 2 ALA 3 ALA 6 -0.53530 + 3 ALA 4 ALA 6 -1.07937 + 4 ALA 4 ALA 7 -0.69490 + 5 ALA 5 ALA 7 -1.36125 + 6 ALA 6 ALA 8 -0.51069 + 7 ALA 7 ALA 9 -1.24425 + 8 ALA 16 ALA 18 -0.76688 + 9 ALA 17 ALA 19 -1.20606 + 10 ALA 18 ALA 20 -0.88818 + 11 ALA 19 ALA 21 -0.54480 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.09645 + 2 ALA 3 ALA 6 -0.53530 + 3 ALA 4 ALA 6 -1.07937 + 4 ALA 4 ALA 7 -0.69490 + 5 ALA 5 ALA 7 -1.36125 + 6 ALA 6 ALA 8 -0.51069 + 7 ALA 7 ALA 9 -1.24425 + 8 ALA 16 ALA 18 -0.76688 + 9 ALA 17 ALA 19 -1.20606 + 10 ALA 18 ALA 20 -0.88818 + 11 ALA 19 ALA 21 -0.54480 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5811313956566 + VDW energy between peptide-group centers: -25.5661696927529 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80165 + 2 ALA 3 ALA 5 -1.02512 + 3 ALA 3 ALA 6 -0.44437 + 4 ALA 4 ALA 6 -1.20005 + 5 ALA 4 ALA 7 -0.51436 + 6 ALA 5 ALA 7 -1.16584 + 7 ALA 6 ALA 8 -0.80864 + 8 ALA 7 ALA 9 -1.34410 + 9 ALA 7 ALA 10 -0.31097 + 10 ALA 8 ALA 10 -0.74765 + 11 ALA 15 ALA 18 -0.38300 + 12 ALA 16 ALA 18 -0.50736 + 13 ALA 17 ALA 19 -1.11039 + 14 ALA 17 ALA 20 -0.54420 + 15 ALA 18 ALA 20 -1.03923 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80165 + 2 ALA 3 ALA 5 -1.02512 + 3 ALA 3 ALA 6 -0.44437 + 4 ALA 4 ALA 6 -1.20005 + 5 ALA 4 ALA 7 -0.51436 + 6 ALA 5 ALA 7 -1.16584 + 7 ALA 6 ALA 8 -0.80864 + 8 ALA 7 ALA 9 -1.34410 + 9 ALA 7 ALA 10 -0.31097 + 10 ALA 8 ALA 10 -0.74765 + 11 ALA 15 ALA 18 -0.38300 + 12 ALA 16 ALA 18 -0.50736 + 13 ALA 17 ALA 19 -1.11039 + 14 ALA 17 ALA 20 -0.54420 + 15 ALA 18 ALA 20 -1.03923 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 18 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.9491256992473 + VDW energy between peptide-group centers: -21.3893756014525 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.83215 + 2 ALA 3 ALA 5 -1.31523 + 3 ALA 3 ALA 6 -0.53532 + 4 ALA 4 ALA 6 -1.32303 + 5 ALA 4 ALA 7 -0.54725 + 6 ALA 5 ALA 7 -1.17711 + 7 ALA 5 ALA 8 -0.63193 + 8 ALA 6 ALA 8 -1.20081 + 9 ALA 6 ALA 9 -0.35243 + 10 ALA 7 ALA 9 -0.80216 + 11 ALA 7 ALA 10 -0.42911 + 12 ALA 8 ALA 10 -1.37617 + 13 ALA 17 ALA 19 -2.10662 + 14 ALA 17 ALA 20 -0.68600 + 15 ALA 18 ALA 20 -1.08946 + 16 ALA 19 ALA 21 -0.86205 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.83215 + 2 ALA 3 ALA 5 -1.31523 + 3 ALA 3 ALA 6 -0.53532 + 4 ALA 4 ALA 6 -1.32303 + 5 ALA 4 ALA 7 -0.54725 + 6 ALA 5 ALA 7 -1.17711 + 7 ALA 5 ALA 8 -0.63193 + 8 ALA 6 ALA 8 -1.20081 + 9 ALA 6 ALA 9 -0.35243 + 10 ALA 7 ALA 9 -0.80216 + 11 ALA 7 ALA 10 -0.42911 + 12 ALA 8 ALA 10 -1.37617 + 13 ALA 17 ALA 19 -2.10662 + 14 ALA 17 ALA 20 -0.68600 + 15 ALA 18 ALA 20 -1.08946 + 16 ALA 19 ALA 21 -0.86205 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.1874943135006 + VDW energy between peptide-group centers: -23.8002409909745 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.81933 + 2 ALA 3 ALA 5 -1.13211 + 3 ALA 3 ALA 6 -0.60413 + 4 ALA 4 ALA 6 -1.36321 + 5 ALA 4 ALA 7 -0.83771 + 6 ALA 5 ALA 7 -1.46980 + 7 ALA 5 ALA 8 -0.97325 + 8 ALA 6 ALA 8 -1.51929 + 9 ALA 6 ALA 9 -0.64592 + 10 ALA 7 ALA 9 -1.09522 + 11 ALA 8 ALA 10 -0.80288 + 12 ALA 15 ALA 18 -0.35352 + 13 ALA 16 ALA 18 -0.55333 + 14 ALA 17 ALA 19 -0.77590 + 15 ALA 18 ALA 20 -1.10054 + 16 ALA 19 ALA 21 -0.77612 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.81933 + 2 ALA 3 ALA 5 -1.13211 + 3 ALA 3 ALA 6 -0.60413 + 4 ALA 4 ALA 6 -1.36321 + 5 ALA 4 ALA 7 -0.83771 + 6 ALA 5 ALA 7 -1.46980 + 7 ALA 5 ALA 8 -0.97325 + 8 ALA 6 ALA 8 -1.51929 + 9 ALA 6 ALA 9 -0.64592 + 10 ALA 7 ALA 9 -1.09522 + 11 ALA 8 ALA 10 -0.80288 + 12 ALA 15 ALA 18 -0.35352 + 13 ALA 16 ALA 18 -0.55333 + 14 ALA 17 ALA 19 -0.77590 + 15 ALA 18 ALA 20 -1.10054 + 16 ALA 19 ALA 21 -0.77612 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6551751701464 + VDW energy between peptide-group centers: -23.9821490186607 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59654 + 2 ALA 3 ALA 5 -1.24085 + 3 ALA 3 ALA 6 -0.62716 + 4 ALA 4 ALA 6 -1.16872 + 5 ALA 4 ALA 7 -0.46783 + 6 ALA 5 ALA 7 -1.12936 + 7 ALA 5 ALA 8 -0.39086 + 8 ALA 6 ALA 8 -1.27006 + 9 ALA 6 ALA 9 -0.52921 + 10 ALA 7 ALA 9 -1.37164 + 11 ALA 8 ALA 10 -0.55568 + 12 ALA 14 ALA 18 -0.44384 + 13 ALA 15 ALA 17 -0.67573 + 14 ALA 15 ALA 18 -0.40301 + 15 ALA 16 ALA 18 -0.61736 + 16 ALA 17 ALA 19 -1.13882 + 17 ALA 18 ALA 20 -0.78538 + 18 ALA 19 ALA 21 -0.79987 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59654 + 2 ALA 3 ALA 5 -1.24085 + 3 ALA 3 ALA 6 -0.62716 + 4 ALA 4 ALA 6 -1.16872 + 5 ALA 4 ALA 7 -0.46783 + 6 ALA 5 ALA 7 -1.12936 + 7 ALA 5 ALA 8 -0.39086 + 8 ALA 6 ALA 8 -1.27006 + 9 ALA 6 ALA 9 -0.52921 + 10 ALA 7 ALA 9 -1.37164 + 11 ALA 8 ALA 10 -0.55568 + 12 ALA 14 ALA 18 -0.44384 + 13 ALA 15 ALA 17 -0.67573 + 14 ALA 16 ALA 18 -0.61736 + 15 ALA 17 ALA 19 -1.13882 + 16 ALA 18 ALA 20 -0.78538 + 17 ALA 19 ALA 21 -0.79987 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3956091769617 + VDW energy between peptide-group centers: -22.2616165061949 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.21897 + 2 ALA 3 ALA 6 -0.48394 + 3 ALA 4 ALA 6 -1.34202 + 4 ALA 4 ALA 7 -0.35526 + 5 ALA 5 ALA 7 -1.08110 + 6 ALA 5 ALA 8 -0.40798 + 7 ALA 6 ALA 8 -1.41922 + 8 ALA 6 ALA 9 -0.73741 + 9 ALA 7 ALA 9 -1.52802 + 10 ALA 7 ALA 10 -0.40993 + 11 ALA 8 ALA 10 -1.02881 + 12 ALA 14 ALA 17 -0.31721 + 13 ALA 14 ALA 18 -0.32200 + 14 ALA 15 ALA 17 -0.55496 + 15 ALA 18 ALA 20 -1.27630 + 16 ALA 19 ALA 21 -0.67445 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.21897 + 2 ALA 3 ALA 6 -0.48394 + 3 ALA 4 ALA 6 -1.34202 + 4 ALA 4 ALA 7 -0.35526 + 5 ALA 5 ALA 7 -1.08110 + 6 ALA 5 ALA 8 -0.40798 + 7 ALA 6 ALA 8 -1.41922 + 8 ALA 6 ALA 9 -0.73741 + 9 ALA 7 ALA 9 -1.52802 + 10 ALA 7 ALA 10 -0.40993 + 11 ALA 8 ALA 10 -1.02881 + 12 ALA 14 ALA 18 -0.32200 + 13 ALA 15 ALA 17 -0.55496 + 14 ALA 18 ALA 20 -1.27630 + 15 ALA 19 ALA 21 -0.67445 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 ALA 13 ALA 15 + 22 ALA 13 ALA 17 + 23 ALA 13 ALA 18 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3366895872652 + VDW energy between peptide-group centers: -24.8338498392839 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.32743 + 2 ALA 3 ALA 6 -0.50612 + 3 ALA 4 ALA 6 -1.34890 + 4 ALA 4 ALA 7 -0.68966 + 5 ALA 5 ALA 7 -1.55326 + 6 ALA 5 ALA 8 -0.66602 + 7 ALA 6 ALA 8 -1.20005 + 8 ALA 6 ALA 9 -0.50562 + 9 ALA 7 ALA 9 -1.13058 + 10 ALA 7 ALA 10 -0.38652 + 11 ALA 8 ALA 10 -0.86296 + 12 ALA 13 ALA 18 -0.42152 + 13 ALA 14 ALA 16 -0.59848 + 14 ALA 14 ALA 17 -0.43928 + 15 ALA 14 ALA 18 -0.60438 + 16 ALA 15 ALA 17 -0.50016 + 17 ALA 17 ALA 19 -0.78491 + 18 ALA 18 ALA 20 -1.05745 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.32743 + 2 ALA 3 ALA 6 -0.50612 + 3 ALA 4 ALA 6 -1.34890 + 4 ALA 4 ALA 7 -0.68966 + 5 ALA 5 ALA 7 -1.55326 + 6 ALA 5 ALA 8 -0.66602 + 7 ALA 6 ALA 8 -1.20005 + 8 ALA 6 ALA 9 -0.50562 + 9 ALA 7 ALA 9 -1.13058 + 10 ALA 7 ALA 10 -0.38652 + 11 ALA 8 ALA 10 -0.86296 + 12 ALA 14 ALA 18 -0.60438 + 13 ALA 15 ALA 17 -0.50016 + 14 ALA 17 ALA 19 -0.78491 + 15 ALA 18 ALA 20 -1.05745 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 18 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0276053925564 + VDW energy between peptide-group centers: -26.3754474555865 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61280 + 2 ALA 3 ALA 5 -1.10920 + 3 ALA 3 ALA 6 -0.61524 + 4 ALA 4 ALA 6 -1.28048 + 5 ALA 4 ALA 7 -0.85863 + 6 ALA 5 ALA 7 -1.44698 + 7 ALA 5 ALA 8 -0.83017 + 8 ALA 6 ALA 8 -1.25645 + 9 ALA 6 ALA 9 -0.39097 + 10 ALA 7 ALA 9 -0.88678 + 11 ALA 8 ALA 10 -0.67184 + 12 ALA 14 ALA 18 -0.40977 + 13 ALA 15 ALA 17 -0.86170 + 14 ALA 15 ALA 18 -0.33661 + 15 ALA 17 ALA 19 -1.29375 + 16 ALA 17 ALA 20 -0.42748 + 17 ALA 18 ALA 20 -0.76308 + 18 ALA 19 ALA 21 -0.95628 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61280 + 2 ALA 3 ALA 5 -1.10920 + 3 ALA 3 ALA 6 -0.61524 + 4 ALA 4 ALA 6 -1.28048 + 5 ALA 4 ALA 7 -0.85863 + 6 ALA 5 ALA 7 -1.44698 + 7 ALA 5 ALA 8 -0.83017 + 8 ALA 6 ALA 8 -1.25645 + 9 ALA 6 ALA 9 -0.39097 + 10 ALA 7 ALA 9 -0.88678 + 11 ALA 8 ALA 10 -0.67184 + 12 ALA 14 ALA 18 -0.40977 + 13 ALA 15 ALA 17 -0.86170 + 14 ALA 17 ALA 19 -1.29375 + 15 ALA 17 ALA 20 -0.42748 + 16 ALA 18 ALA 20 -0.76308 + 17 ALA 19 ALA 21 -0.95628 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 13 ALA 18 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.5394745430012 + VDW energy between peptide-group centers: -22.3167757996708 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52041 + 2 ALA 3 ALA 5 -1.28904 + 3 ALA 3 ALA 6 -0.43862 + 4 ALA 4 ALA 6 -0.96727 + 5 ALA 4 ALA 7 -0.36932 + 6 ALA 5 ALA 7 -1.52200 + 7 ALA 5 ALA 8 -0.73681 + 8 ALA 6 ALA 8 -1.82753 + 9 ALA 6 ALA 9 -0.70333 + 10 ALA 7 ALA 9 -1.31106 + 11 ALA 8 ALA 10 -0.81171 + 12 ALA 14 ALA 18 -0.41508 + 13 ALA 15 ALA 17 -0.54570 + 14 ALA 15 ALA 18 -0.36748 + 15 ALA 17 ALA 19 -1.68183 + 16 ALA 17 ALA 20 -0.61409 + 17 ALA 18 ALA 20 -1.03546 + 18 ALA 19 ALA 21 -1.05481 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52041 + 2 ALA 3 ALA 5 -1.28904 + 3 ALA 3 ALA 6 -0.43862 + 4 ALA 4 ALA 6 -0.96727 + 5 ALA 4 ALA 7 -0.36932 + 6 ALA 5 ALA 7 -1.52200 + 7 ALA 5 ALA 8 -0.73681 + 8 ALA 6 ALA 8 -1.82753 + 9 ALA 6 ALA 9 -0.70333 + 10 ALA 7 ALA 9 -1.31106 + 11 ALA 8 ALA 10 -0.81171 + 12 ALA 14 ALA 18 -0.41508 + 13 ALA 15 ALA 17 -0.54570 + 14 ALA 17 ALA 19 -1.68183 + 15 ALA 17 ALA 20 -0.61409 + 16 ALA 18 ALA 20 -1.03546 + 17 ALA 19 ALA 21 -1.05481 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 6420.34 +Momenta zeroed out, time 6420.34 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 16 + 4 ALA 2 ALA 17 + 5 ALA 3 ALA 5 + 6 ALA 3 ALA 6 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8178824085009 + VDW energy between peptide-group centers: -24.5760365807905 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58811 + 2 ALA 3 ALA 5 -1.32590 + 3 ALA 4 ALA 6 -0.80405 + 4 ALA 5 ALA 7 -1.12060 + 5 ALA 5 ALA 8 -0.48918 + 6 ALA 6 ALA 8 -1.35346 + 7 ALA 6 ALA 9 -0.67960 + 8 ALA 7 ALA 9 -1.25484 + 9 ALA 8 ALA 10 -0.57788 + 10 ALA 17 ALA 19 -1.21264 + 11 ALA 18 ALA 20 -0.62877 + 12 ALA 19 ALA 21 -0.57127 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58811 + 2 ALA 3 ALA 5 -1.32590 + 3 ALA 4 ALA 6 -0.80405 + 4 ALA 5 ALA 7 -1.12060 + 5 ALA 5 ALA 8 -0.48918 + 6 ALA 6 ALA 8 -1.35346 + 7 ALA 6 ALA 9 -0.67960 + 8 ALA 7 ALA 9 -1.25484 + 9 ALA 8 ALA 10 -0.57788 + 10 ALA 17 ALA 19 -1.21264 + 11 ALA 18 ALA 20 -0.62877 + 12 ALA 19 ALA 21 -0.57127 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0838367892663 + VDW energy between peptide-group centers: -23.3888173450830 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79327 + 2 ALA 3 ALA 5 -1.39531 + 3 ALA 4 ALA 6 -0.92377 + 4 ALA 4 ALA 7 -0.32748 + 5 ALA 5 ALA 7 -1.43028 + 6 ALA 5 ALA 8 -0.69833 + 7 ALA 6 ALA 8 -1.31580 + 8 ALA 6 ALA 9 -0.69481 + 9 ALA 7 ALA 9 -1.33976 + 10 ALA 8 ALA 10 -0.63693 + 11 ALA 15 ALA 17 -0.51746 + 12 ALA 15 ALA 18 -0.41547 + 13 ALA 17 ALA 19 -1.08351 + 14 ALA 17 ALA 20 -0.34688 + 15 ALA 18 ALA 20 -1.23089 + 16 ALA 19 ALA 21 -0.64613 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79327 + 2 ALA 3 ALA 5 -1.39531 + 3 ALA 4 ALA 6 -0.92377 + 4 ALA 4 ALA 7 -0.32748 + 5 ALA 5 ALA 7 -1.43028 + 6 ALA 5 ALA 8 -0.69833 + 7 ALA 6 ALA 8 -1.31580 + 8 ALA 6 ALA 9 -0.69481 + 9 ALA 7 ALA 9 -1.33976 + 10 ALA 8 ALA 10 -0.63693 + 11 ALA 15 ALA 17 -0.51746 + 12 ALA 15 ALA 18 -0.41547 + 13 ALA 17 ALA 19 -1.08351 + 14 ALA 17 ALA 20 -0.34688 + 15 ALA 18 ALA 20 -1.23089 + 16 ALA 19 ALA 21 -0.64613 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2900099654641 + VDW energy between peptide-group centers: -26.5536859611001 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69850 + 2 ALA 3 ALA 5 -1.13734 + 3 ALA 3 ALA 6 -0.31018 + 4 ALA 4 ALA 6 -0.91068 + 5 ALA 4 ALA 7 -0.35141 + 6 ALA 5 ALA 7 -0.95476 + 7 ALA 5 ALA 8 -0.64344 + 8 ALA 6 ALA 8 -1.36746 + 9 ALA 6 ALA 9 -0.30816 + 10 ALA 7 ALA 9 -0.71907 + 11 ALA 8 ALA 10 -0.87022 + 12 ALA 14 ALA 18 -0.32828 + 13 ALA 15 ALA 17 -0.56991 + 14 ALA 15 ALA 18 -0.43525 + 15 ALA 17 ALA 19 -0.96508 + 16 ALA 17 ALA 20 -0.40410 + 17 ALA 18 ALA 20 -0.70305 + 18 ALA 19 ALA 21 -0.93940 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69850 + 2 ALA 3 ALA 5 -1.13734 + 3 ALA 3 ALA 6 -0.31018 + 4 ALA 4 ALA 6 -0.91068 + 5 ALA 4 ALA 7 -0.35141 + 6 ALA 5 ALA 7 -0.95476 + 7 ALA 5 ALA 8 -0.64344 + 8 ALA 6 ALA 8 -1.36746 + 9 ALA 6 ALA 9 -0.30816 + 10 ALA 7 ALA 9 -0.71907 + 11 ALA 8 ALA 10 -0.87022 + 12 ALA 14 ALA 18 -0.32828 + 13 ALA 15 ALA 17 -0.56991 + 14 ALA 15 ALA 18 -0.43525 + 15 ALA 17 ALA 19 -0.96508 + 16 ALA 17 ALA 20 -0.40410 + 17 ALA 18 ALA 20 -0.70305 + 18 ALA 19 ALA 21 -0.93940 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 17 ALA 21 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -20.7668556168617 + VDW energy between peptide-group centers: -23.4574809202133 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.18421 + 2 ALA 2 ALA 5 -0.43261 + 3 ALA 3 ALA 5 -1.16338 + 4 ALA 3 ALA 6 -0.77875 + 5 ALA 4 ALA 6 -1.67797 + 6 ALA 4 ALA 7 -1.15732 + 7 ALA 5 ALA 7 -1.62378 + 8 ALA 5 ALA 8 -0.71795 + 9 ALA 6 ALA 8 -1.35785 + 10 ALA 7 ALA 9 -0.66249 + 11 ALA 8 ALA 10 -0.59825 + 12 ALA 14 ALA 18 -0.50805 + 13 ALA 15 ALA 17 -0.75788 + 14 ALA 15 ALA 18 -0.49415 + 15 ALA 17 ALA 19 -1.27952 + 16 ALA 17 ALA 20 -0.59067 + 17 ALA 18 ALA 20 -1.07307 + 18 ALA 18 ALA 21 -0.52406 + 19 ALA 19 ALA 21 -1.34102 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.18421 + 2 ALA 2 ALA 5 -0.43261 + 3 ALA 3 ALA 5 -1.16338 + 4 ALA 3 ALA 6 -0.77875 + 5 ALA 4 ALA 6 -1.67797 + 6 ALA 4 ALA 7 -1.15732 + 7 ALA 5 ALA 7 -1.62378 + 8 ALA 5 ALA 8 -0.71795 + 9 ALA 6 ALA 8 -1.35785 + 10 ALA 7 ALA 9 -0.66249 + 11 ALA 8 ALA 10 -0.59825 + 12 ALA 14 ALA 18 -0.50805 + 13 ALA 15 ALA 17 -0.75788 + 14 ALA 17 ALA 19 -1.27952 + 15 ALA 17 ALA 20 -0.59067 + 16 ALA 18 ALA 20 -1.07307 + 17 ALA 18 ALA 21 -0.52406 + 18 ALA 19 ALA 21 -1.34102 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 18 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.0688783930286 + VDW energy between peptide-group centers: -25.9578097722199 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.95421 + 2 ALA 2 ALA 5 -0.49392 + 3 ALA 3 ALA 5 -1.42409 + 4 ALA 3 ALA 6 -0.56656 + 5 ALA 4 ALA 6 -1.14610 + 6 ALA 4 ALA 7 -0.50895 + 7 ALA 5 ALA 7 -1.32149 + 8 ALA 5 ALA 8 -0.43085 + 9 ALA 6 ALA 8 -0.98444 + 10 ALA 7 ALA 9 -0.71362 + 11 ALA 8 ALA 10 -0.58167 + 12 ALA 14 ALA 18 -0.40032 + 13 ALA 15 ALA 17 -0.61778 + 14 ALA 15 ALA 18 -0.33368 + 15 ALA 17 ALA 19 -1.33807 + 16 ALA 18 ALA 20 -0.60491 + 17 ALA 19 ALA 21 -0.60771 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.95421 + 2 ALA 2 ALA 5 -0.49392 + 3 ALA 3 ALA 5 -1.42409 + 4 ALA 3 ALA 6 -0.56656 + 5 ALA 4 ALA 6 -1.14610 + 6 ALA 4 ALA 7 -0.50895 + 7 ALA 5 ALA 7 -1.32149 + 8 ALA 5 ALA 8 -0.43085 + 9 ALA 6 ALA 8 -0.98444 + 10 ALA 7 ALA 9 -0.71362 + 11 ALA 8 ALA 10 -0.58167 + 12 ALA 14 ALA 18 -0.40032 + 13 ALA 15 ALA 17 -0.61778 + 14 ALA 17 ALA 19 -1.33807 + 15 ALA 18 ALA 20 -0.60491 + 16 ALA 19 ALA 21 -0.60771 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.3910843567346 + VDW energy between peptide-group centers: -23.6648046094944 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71805 + 2 ALA 3 ALA 5 -1.21158 + 3 ALA 4 ALA 6 -0.56030 + 4 ALA 5 ALA 7 -1.46019 + 5 ALA 5 ALA 8 -0.57478 + 6 ALA 6 ALA 8 -1.06343 + 7 ALA 6 ALA 9 -0.68851 + 8 ALA 7 ALA 9 -1.34275 + 9 ALA 14 ALA 18 -0.33420 + 10 ALA 15 ALA 17 -0.56697 + 11 ALA 15 ALA 18 -0.32875 + 12 ALA 17 ALA 19 -1.12851 + 13 ALA 18 ALA 20 -1.05753 + 14 ALA 19 ALA 21 -0.75615 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71805 + 2 ALA 3 ALA 5 -1.21158 + 3 ALA 4 ALA 6 -0.56030 + 4 ALA 5 ALA 7 -1.46019 + 5 ALA 5 ALA 8 -0.57478 + 6 ALA 6 ALA 8 -1.06343 + 7 ALA 6 ALA 9 -0.68851 + 8 ALA 7 ALA 9 -1.34275 + 9 ALA 14 ALA 18 -0.33420 + 10 ALA 15 ALA 17 -0.56697 + 11 ALA 17 ALA 19 -1.12851 + 12 ALA 18 ALA 20 -1.05753 + 13 ALA 19 ALA 21 -0.75615 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 5 ALA 17 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4253938081061 + VDW energy between peptide-group centers: -24.9660736098479 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88768 + 2 ALA 2 ALA 5 -0.37221 + 3 ALA 3 ALA 5 -1.43774 + 4 ALA 3 ALA 6 -0.30069 + 5 ALA 4 ALA 6 -0.73321 + 6 ALA 5 ALA 7 -1.01541 + 7 ALA 5 ALA 8 -0.59761 + 8 ALA 6 ALA 8 -1.24276 + 9 ALA 6 ALA 9 -0.72128 + 10 ALA 7 ALA 9 -1.20937 + 11 ALA 8 ALA 10 -0.77611 + 12 ALA 15 ALA 17 -0.69154 + 13 ALA 17 ALA 19 -0.58974 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88768 + 2 ALA 2 ALA 5 -0.37221 + 3 ALA 3 ALA 5 -1.43774 + 4 ALA 3 ALA 6 -0.30069 + 5 ALA 4 ALA 6 -0.73321 + 6 ALA 5 ALA 7 -1.01541 + 7 ALA 5 ALA 8 -0.59761 + 8 ALA 6 ALA 8 -1.24276 + 9 ALA 6 ALA 9 -0.72128 + 10 ALA 7 ALA 9 -1.20937 + 11 ALA 8 ALA 10 -0.77611 + 12 ALA 15 ALA 17 -0.69154 + 13 ALA 17 ALA 19 -0.58974 +Helix 1 1 7 + UNRES seq: + helix 2 8 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 16 + 12 ALA 5 ALA 17 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1423628740067 + VDW energy between peptide-group centers: -25.1212716254180 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.87107 + 2 ALA 2 ALA 5 -0.46324 + 3 ALA 3 ALA 5 -1.36801 + 4 ALA 3 ALA 6 -0.73172 + 5 ALA 4 ALA 6 -1.19212 + 6 ALA 4 ALA 7 -0.49702 + 7 ALA 5 ALA 7 -1.08367 + 8 ALA 5 ALA 8 -0.43650 + 9 ALA 5 ALA 17 -0.30564 + 10 ALA 6 ALA 8 -1.01106 + 11 ALA 7 ALA 9 -0.60890 + 12 ALA 14 ALA 18 -0.68695 + 13 ALA 15 ALA 17 -0.96861 + 14 ALA 15 ALA 18 -0.48741 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.87107 + 2 ALA 2 ALA 5 -0.46324 + 3 ALA 3 ALA 5 -1.36801 + 4 ALA 3 ALA 6 -0.73172 + 5 ALA 4 ALA 6 -1.19212 + 6 ALA 4 ALA 7 -0.49702 + 7 ALA 5 ALA 7 -1.08367 + 8 ALA 5 ALA 8 -0.43650 + 9 ALA 5 ALA 17 -0.30564 + 10 ALA 6 ALA 8 -1.01106 + 11 ALA 7 ALA 9 -0.60890 + 12 ALA 14 ALA 18 -0.68695 + 13 ALA 15 ALA 17 -0.96861 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 17 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9280338236141 + VDW energy between peptide-group centers: -22.0607470131589 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.98256 + 2 ALA 3 ALA 5 -1.05104 + 3 ALA 3 ALA 6 -0.39711 + 4 ALA 4 ALA 6 -1.13705 + 5 ALA 4 ALA 7 -0.84308 + 6 ALA 5 ALA 7 -1.56662 + 7 ALA 5 ALA 8 -0.63867 + 8 ALA 6 ALA 8 -0.99274 + 9 ALA 7 ALA 9 -0.93128 + 10 ALA 14 ALA 16 -0.51424 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.98256 + 2 ALA 3 ALA 5 -1.05104 + 3 ALA 3 ALA 6 -0.39711 + 4 ALA 4 ALA 6 -1.13705 + 5 ALA 4 ALA 7 -0.84308 + 6 ALA 5 ALA 7 -1.56662 + 7 ALA 5 ALA 8 -0.63867 + 8 ALA 6 ALA 8 -0.99274 + 9 ALA 7 ALA 9 -0.93128 + 10 ALA 14 ALA 16 -0.51424 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 4 ALA 6 + 4 ALA 4 ALA 7 + 5 ALA 4 ALA 8 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 14 ALA 16 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7380289334755 + VDW energy between peptide-group centers: -20.3485333918057 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68527 + 2 ALA 4 ALA 6 -0.80442 + 3 ALA 4 ALA 7 -0.31788 + 4 ALA 5 ALA 7 -1.27235 + 5 ALA 5 ALA 8 -0.78781 + 6 ALA 6 ALA 8 -1.39816 + 7 ALA 6 ALA 9 -0.64157 + 8 ALA 7 ALA 9 -1.21035 + 9 ALA 8 ALA 10 -0.74697 + 10 ALA 19 ALA 21 -0.57297 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68527 + 2 ALA 4 ALA 6 -0.80442 + 3 ALA 4 ALA 7 -0.31788 + 4 ALA 5 ALA 7 -1.27235 + 5 ALA 5 ALA 8 -0.78781 + 6 ALA 6 ALA 8 -1.39816 + 7 ALA 6 ALA 9 -0.64157 + 8 ALA 7 ALA 9 -1.21035 + 9 ALA 8 ALA 10 -0.74697 + 10 ALA 19 ALA 21 -0.57297 +Helix 1 4 10 + UNRES seq: + helix 5 11 +Velocities reset to random values, time 6513.92 +Momenta zeroed out, time 6513.92 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2316162458547 + VDW energy between peptide-group centers: -16.2216803905054 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65306 + 2 ALA 4 ALA 6 -0.90624 + 3 ALA 4 ALA 7 -0.36914 + 4 ALA 5 ALA 7 -1.50164 + 5 ALA 5 ALA 8 -0.87112 + 6 ALA 6 ALA 8 -1.52432 + 7 ALA 6 ALA 9 -1.01690 + 8 ALA 7 ALA 9 -1.83686 + 9 ALA 7 ALA 10 -0.45247 + 10 ALA 8 ALA 10 -0.87379 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65306 + 2 ALA 4 ALA 6 -0.90624 + 3 ALA 4 ALA 7 -0.36914 + 4 ALA 5 ALA 7 -1.50164 + 5 ALA 5 ALA 8 -0.87112 + 6 ALA 6 ALA 8 -1.52432 + 7 ALA 6 ALA 9 -1.01690 + 8 ALA 7 ALA 9 -1.83686 + 9 ALA 7 ALA 10 -0.45247 + 10 ALA 8 ALA 10 -0.87379 +Helix 1 4 11 + UNRES seq: + helix 5 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 15 ALA 17 + 16 ALA 16 ALA 18 + 17 ALA 16 ALA 19 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3136840443242 + VDW energy between peptide-group centers: -19.5043349046512 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58721 + 2 ALA 3 ALA 5 -1.19593 + 3 ALA 3 ALA 6 -0.34726 + 4 ALA 4 ALA 6 -1.07259 + 5 ALA 4 ALA 7 -0.36372 + 6 ALA 5 ALA 7 -1.28614 + 7 ALA 5 ALA 8 -0.42453 + 8 ALA 6 ALA 8 -1.00262 + 9 ALA 6 ALA 9 -0.32640 + 10 ALA 7 ALA 9 -0.92499 + 11 ALA 16 ALA 18 -0.76918 + 12 ALA 17 ALA 19 -0.51433 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58721 + 2 ALA 3 ALA 5 -1.19593 + 3 ALA 3 ALA 6 -0.34726 + 4 ALA 4 ALA 6 -1.07259 + 5 ALA 4 ALA 7 -0.36372 + 6 ALA 5 ALA 7 -1.28614 + 7 ALA 5 ALA 8 -0.42453 + 8 ALA 6 ALA 8 -1.00262 + 9 ALA 6 ALA 9 -0.32640 + 10 ALA 7 ALA 9 -0.92499 + 11 ALA 16 ALA 18 -0.76918 + 12 ALA 17 ALA 19 -0.51433 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 18 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 8 ALA 10 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7850681063637 + VDW energy between peptide-group centers: -20.6206757005658 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62463 + 2 ALA 2 ALA 5 -0.31318 + 3 ALA 3 ALA 5 -1.36056 + 4 ALA 3 ALA 6 -0.75624 + 5 ALA 4 ALA 6 -1.07378 + 6 ALA 4 ALA 7 -0.37265 + 7 ALA 5 ALA 7 -1.16428 + 8 ALA 5 ALA 8 -0.42825 + 9 ALA 6 ALA 8 -1.22222 + 10 ALA 7 ALA 9 -0.61406 + 11 ALA 16 ALA 18 -0.86750 + 12 ALA 17 ALA 19 -0.54633 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62463 + 2 ALA 2 ALA 5 -0.31318 + 3 ALA 3 ALA 5 -1.36056 + 4 ALA 3 ALA 6 -0.75624 + 5 ALA 4 ALA 6 -1.07378 + 6 ALA 4 ALA 7 -0.37265 + 7 ALA 5 ALA 7 -1.16428 + 8 ALA 5 ALA 8 -0.42825 + 9 ALA 6 ALA 8 -1.22222 + 10 ALA 7 ALA 9 -0.61406 + 11 ALA 16 ALA 18 -0.86750 + 12 ALA 17 ALA 19 -0.54633 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 18 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 15 ALA 19 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4991788853688 + VDW energy between peptide-group centers: -19.9390960670802 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55463 + 2 ALA 3 ALA 5 -1.68926 + 3 ALA 4 ALA 6 -0.59107 + 4 ALA 5 ALA 7 -1.25250 + 5 ALA 5 ALA 8 -0.45209 + 6 ALA 6 ALA 8 -1.16433 + 7 ALA 6 ALA 9 -0.35396 + 8 ALA 7 ALA 9 -1.05101 + 9 ALA 8 ALA 10 -0.84593 + 10 ALA 17 ALA 19 -1.00939 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55463 + 2 ALA 3 ALA 5 -1.68926 + 3 ALA 4 ALA 6 -0.59107 + 4 ALA 5 ALA 7 -1.25250 + 5 ALA 5 ALA 8 -0.45209 + 6 ALA 6 ALA 8 -1.16433 + 7 ALA 6 ALA 9 -0.35396 + 8 ALA 7 ALA 9 -1.05101 + 9 ALA 8 ALA 10 -0.84593 + 10 ALA 17 ALA 19 -1.00939 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 19 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 15 ALA 20 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6770291486245 + VDW energy between peptide-group centers: -20.7236076234109 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68487 + 2 ALA 3 ALA 5 -0.88718 + 3 ALA 4 ALA 6 -0.98213 + 4 ALA 4 ALA 7 -0.32075 + 5 ALA 5 ALA 7 -1.45489 + 6 ALA 5 ALA 8 -0.83043 + 7 ALA 6 ALA 8 -1.56891 + 8 ALA 6 ALA 9 -0.83509 + 9 ALA 7 ALA 9 -1.39092 + 10 ALA 7 ALA 10 -0.74511 + 11 ALA 8 ALA 10 -1.39958 + 12 ALA 15 ALA 19 -0.32045 + 13 ALA 16 ALA 18 -0.74028 + 14 ALA 16 ALA 19 -0.37630 + 15 ALA 17 ALA 19 -1.43316 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68487 + 2 ALA 3 ALA 5 -0.88718 + 3 ALA 4 ALA 6 -0.98213 + 4 ALA 4 ALA 7 -0.32075 + 5 ALA 5 ALA 7 -1.45489 + 6 ALA 5 ALA 8 -0.83043 + 7 ALA 6 ALA 8 -1.56891 + 8 ALA 6 ALA 9 -0.83509 + 9 ALA 7 ALA 9 -1.39092 + 10 ALA 7 ALA 10 -0.74511 + 11 ALA 8 ALA 10 -1.39958 + 12 ALA 15 ALA 19 -0.32045 + 13 ALA 16 ALA 18 -0.74028 + 14 ALA 16 ALA 19 -0.37630 + 15 ALA 17 ALA 19 -1.43316 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 14 ALA 19 + 21 ALA 14 ALA 20 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 15 ALA 20 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 16 ALA 20 + 29 ALA 17 ALA 19 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: + +ALA 14 ALA 15 ALA 16 +ALA 20 ALA 19 ALA 18 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5577538262442 + VDW energy between peptide-group centers: -22.4913357054403 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84711 + 2 ALA 3 ALA 5 -0.75437 + 3 ALA 4 ALA 6 -1.35090 + 4 ALA 4 ALA 7 -0.75499 + 5 ALA 5 ALA 7 -1.25187 + 6 ALA 5 ALA 8 -0.44813 + 7 ALA 6 ALA 8 -0.90043 + 8 ALA 6 ALA 9 -0.40515 + 9 ALA 7 ALA 9 -1.33663 + 10 ALA 8 ALA 10 -0.51940 + 11 ALA 15 ALA 19 -0.34662 + 12 ALA 16 ALA 18 -1.22108 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84711 + 2 ALA 3 ALA 5 -0.75437 + 3 ALA 4 ALA 6 -1.35090 + 4 ALA 4 ALA 7 -0.75499 + 5 ALA 5 ALA 7 -1.25187 + 6 ALA 5 ALA 8 -0.44813 + 7 ALA 6 ALA 8 -0.90043 + 8 ALA 6 ALA 9 -0.40515 + 9 ALA 7 ALA 9 -1.33663 + 10 ALA 8 ALA 10 -0.51940 + 11 ALA 15 ALA 19 -0.34662 + 12 ALA 16 ALA 18 -1.22108 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 19 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 16 ALA 20 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8562908363502 + VDW energy between peptide-group centers: -23.1378076544173 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75920 + 2 ALA 3 ALA 5 -0.74838 + 3 ALA 3 ALA 6 -0.36627 + 4 ALA 4 ALA 6 -1.55020 + 5 ALA 4 ALA 7 -0.68592 + 6 ALA 5 ALA 7 -1.19494 + 7 ALA 5 ALA 8 -0.42418 + 8 ALA 6 ALA 8 -1.06681 + 9 ALA 6 ALA 9 -0.36478 + 10 ALA 7 ALA 9 -1.07556 + 11 ALA 8 ALA 10 -0.89632 + 12 ALA 15 ALA 19 -0.44892 + 13 ALA 16 ALA 18 -1.08752 + 14 ALA 16 ALA 19 -0.49529 + 15 ALA 17 ALA 19 -1.03379 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75920 + 2 ALA 3 ALA 5 -0.74838 + 3 ALA 3 ALA 6 -0.36627 + 4 ALA 4 ALA 6 -1.55020 + 5 ALA 4 ALA 7 -0.68592 + 6 ALA 5 ALA 7 -1.19494 + 7 ALA 5 ALA 8 -0.42418 + 8 ALA 6 ALA 8 -1.06681 + 9 ALA 6 ALA 9 -0.36478 + 10 ALA 7 ALA 9 -1.07556 + 11 ALA 8 ALA 10 -0.89632 + 12 ALA 15 ALA 19 -0.44892 + 13 ALA 16 ALA 18 -1.08752 + 14 ALA 16 ALA 19 -0.49529 + 15 ALA 17 ALA 19 -1.03379 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 19 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 16 ALA 20 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4275492368610 + VDW energy between peptide-group centers: -23.0561887884161 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.05661 + 2 ALA 2 ALA 5 -0.51650 + 3 ALA 3 ALA 5 -1.59707 + 4 ALA 3 ALA 6 -0.54638 + 5 ALA 4 ALA 6 -1.06071 + 6 ALA 4 ALA 7 -0.46468 + 7 ALA 5 ALA 7 -1.58079 + 8 ALA 5 ALA 8 -0.84897 + 9 ALA 6 ALA 8 -1.45305 + 10 ALA 6 ALA 9 -0.46673 + 11 ALA 7 ALA 9 -0.87881 + 12 ALA 7 ALA 10 -0.35916 + 13 ALA 8 ALA 10 -1.11161 + 14 ALA 16 ALA 18 -1.02231 + 15 ALA 17 ALA 19 -0.55375 + 16 ALA 17 ALA 20 -0.48577 + 17 ALA 18 ALA 20 -0.67244 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.05661 + 2 ALA 2 ALA 5 -0.51650 + 3 ALA 3 ALA 5 -1.59707 + 4 ALA 3 ALA 6 -0.54638 + 5 ALA 4 ALA 6 -1.06071 + 6 ALA 4 ALA 7 -0.46468 + 7 ALA 5 ALA 7 -1.58079 + 8 ALA 5 ALA 8 -0.84897 + 9 ALA 6 ALA 8 -1.45305 + 10 ALA 6 ALA 9 -0.46673 + 11 ALA 7 ALA 9 -0.87881 + 12 ALA 7 ALA 10 -0.35916 + 13 ALA 8 ALA 10 -1.11161 + 14 ALA 16 ALA 18 -1.02231 + 15 ALA 17 ALA 19 -0.55375 + 16 ALA 17 ALA 20 -0.48577 + 17 ALA 18 ALA 20 -0.67244 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 14 ALA 19 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3320941702266 + VDW energy between peptide-group centers: -20.7962578857369 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89170 + 2 ALA 2 ALA 5 -0.46072 + 3 ALA 3 ALA 5 -1.47590 + 4 ALA 3 ALA 6 -0.55933 + 5 ALA 4 ALA 6 -1.01202 + 6 ALA 4 ALA 7 -0.52657 + 7 ALA 5 ALA 7 -1.40445 + 8 ALA 5 ALA 8 -0.64254 + 9 ALA 6 ALA 8 -1.04044 + 10 ALA 6 ALA 9 -0.58598 + 11 ALA 7 ALA 9 -1.21901 + 12 ALA 8 ALA 10 -0.52515 + 13 ALA 16 ALA 18 -0.98555 + 14 ALA 17 ALA 19 -0.69077 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89170 + 2 ALA 2 ALA 5 -0.46072 + 3 ALA 3 ALA 5 -1.47590 + 4 ALA 3 ALA 6 -0.55933 + 5 ALA 4 ALA 6 -1.01202 + 6 ALA 4 ALA 7 -0.52657 + 7 ALA 5 ALA 7 -1.40445 + 8 ALA 5 ALA 8 -0.64254 + 9 ALA 6 ALA 8 -1.04044 + 10 ALA 6 ALA 9 -0.58598 + 11 ALA 7 ALA 9 -1.21901 + 12 ALA 8 ALA 10 -0.52515 + 13 ALA 16 ALA 18 -0.98555 + 14 ALA 17 ALA 19 -0.69077 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.3670886050515 + VDW energy between peptide-group centers: -20.0894742129263 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.90148 + 2 ALA 2 ALA 5 -0.38959 + 3 ALA 3 ALA 5 -1.17374 + 4 ALA 3 ALA 6 -0.68495 + 5 ALA 4 ALA 6 -1.44217 + 6 ALA 4 ALA 7 -0.70310 + 7 ALA 5 ALA 7 -1.33241 + 8 ALA 5 ALA 8 -0.53718 + 9 ALA 6 ALA 8 -1.25476 + 10 ALA 6 ALA 9 -0.58335 + 11 ALA 7 ALA 9 -1.28467 + 12 ALA 16 ALA 18 -0.96115 + 13 ALA 17 ALA 19 -1.20106 + 14 ALA 18 ALA 20 -0.50492 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.90148 + 2 ALA 2 ALA 5 -0.38959 + 3 ALA 3 ALA 5 -1.17374 + 4 ALA 3 ALA 6 -0.68495 + 5 ALA 4 ALA 6 -1.44217 + 6 ALA 4 ALA 7 -0.70310 + 7 ALA 5 ALA 7 -1.33241 + 8 ALA 5 ALA 8 -0.53718 + 9 ALA 6 ALA 8 -1.25476 + 10 ALA 6 ALA 9 -0.58335 + 11 ALA 7 ALA 9 -1.28467 + 12 ALA 16 ALA 18 -0.96115 + 13 ALA 17 ALA 19 -1.20106 + 14 ALA 18 ALA 20 -0.50492 +Helix 1 1 9 + UNRES seq: + helix 2 10 +Velocities reset to random values, time 6613.35 +Momenta zeroed out, time 6613.35 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8728115484375 + VDW energy between peptide-group centers: -19.8645333099697 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79211 + 2 ALA 2 ALA 5 -0.40543 + 3 ALA 3 ALA 5 -1.44077 + 4 ALA 3 ALA 6 -0.61691 + 5 ALA 4 ALA 6 -1.17712 + 6 ALA 4 ALA 7 -0.50165 + 7 ALA 5 ALA 7 -1.44388 + 8 ALA 5 ALA 8 -0.62861 + 9 ALA 6 ALA 8 -1.27965 + 10 ALA 6 ALA 9 -0.35247 + 11 ALA 7 ALA 9 -0.89739 + 12 ALA 8 ALA 10 -0.68356 + 13 ALA 17 ALA 19 -0.82756 + 14 ALA 19 ALA 21 -1.16644 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79211 + 2 ALA 2 ALA 5 -0.40543 + 3 ALA 3 ALA 5 -1.44077 + 4 ALA 3 ALA 6 -0.61691 + 5 ALA 4 ALA 6 -1.17712 + 6 ALA 4 ALA 7 -0.50165 + 7 ALA 5 ALA 7 -1.44388 + 8 ALA 5 ALA 8 -0.62861 + 9 ALA 6 ALA 8 -1.27965 + 10 ALA 6 ALA 9 -0.35247 + 11 ALA 7 ALA 9 -0.89739 + 12 ALA 8 ALA 10 -0.68356 + 13 ALA 17 ALA 19 -0.82756 + 14 ALA 19 ALA 21 -1.16644 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5458674395169 + VDW energy between peptide-group centers: -22.1796043094080 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71441 + 2 ALA 2 ALA 5 -0.41182 + 3 ALA 3 ALA 5 -1.44362 + 4 ALA 3 ALA 6 -0.69354 + 5 ALA 4 ALA 6 -1.06909 + 6 ALA 4 ALA 7 -0.59401 + 7 ALA 5 ALA 7 -1.36739 + 8 ALA 5 ALA 8 -0.65754 + 9 ALA 6 ALA 8 -1.03488 + 10 ALA 7 ALA 9 -0.63392 + 11 ALA 8 ALA 10 -0.73693 + 12 ALA 16 ALA 18 -0.54421 + 13 ALA 17 ALA 19 -0.73943 + 14 ALA 18 ALA 20 -0.84540 + 15 ALA 19 ALA 21 -0.81112 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71441 + 2 ALA 2 ALA 5 -0.41182 + 3 ALA 3 ALA 5 -1.44362 + 4 ALA 3 ALA 6 -0.69354 + 5 ALA 4 ALA 6 -1.06909 + 6 ALA 4 ALA 7 -0.59401 + 7 ALA 5 ALA 7 -1.36739 + 8 ALA 5 ALA 8 -0.65754 + 9 ALA 6 ALA 8 -1.03488 + 10 ALA 7 ALA 9 -0.63392 + 11 ALA 8 ALA 10 -0.73693 + 12 ALA 16 ALA 18 -0.54421 + 13 ALA 17 ALA 19 -0.73943 + 14 ALA 18 ALA 20 -0.84540 + 15 ALA 19 ALA 21 -0.81112 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.2762954495814 + VDW energy between peptide-group centers: -21.5816980154305 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.32118 + 2 ALA 2 ALA 5 -0.49054 + 3 ALA 3 ALA 5 -1.15076 + 4 ALA 3 ALA 6 -0.45084 + 5 ALA 4 ALA 6 -1.46562 + 6 ALA 4 ALA 7 -1.07072 + 7 ALA 5 ALA 7 -1.81366 + 8 ALA 5 ALA 8 -0.67536 + 9 ALA 6 ALA 8 -0.95975 + 10 ALA 6 ALA 9 -0.37228 + 11 ALA 7 ALA 9 -1.07892 + 12 ALA 7 ALA 10 -0.33267 + 13 ALA 8 ALA 10 -0.85971 + 14 ALA 16 ALA 18 -0.74454 + 15 ALA 17 ALA 19 -0.70819 + 16 ALA 18 ALA 20 -0.91927 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.32118 + 2 ALA 2 ALA 5 -0.49054 + 3 ALA 3 ALA 5 -1.15076 + 4 ALA 3 ALA 6 -0.45084 + 5 ALA 4 ALA 6 -1.46562 + 6 ALA 4 ALA 7 -1.07072 + 7 ALA 5 ALA 7 -1.81366 + 8 ALA 5 ALA 8 -0.67536 + 9 ALA 6 ALA 8 -0.95975 + 10 ALA 6 ALA 9 -0.37228 + 11 ALA 7 ALA 9 -1.07892 + 12 ALA 7 ALA 10 -0.33267 + 13 ALA 8 ALA 10 -0.85971 + 14 ALA 16 ALA 18 -0.74454 + 15 ALA 17 ALA 19 -0.70819 + 16 ALA 18 ALA 20 -0.91927 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 9 ALA 18 + 20 ALA 10 D 12 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9936738016013 + VDW energy between peptide-group centers: -24.4648658580233 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.12962 + 2 ALA 3 ALA 5 -0.66430 + 3 ALA 4 ALA 6 -1.14215 + 4 ALA 4 ALA 7 -0.42229 + 5 ALA 5 ALA 7 -1.14543 + 6 ALA 5 ALA 8 -0.35581 + 7 ALA 6 ALA 8 -0.88156 + 8 ALA 6 ALA 9 -0.59313 + 9 ALA 7 ALA 9 -1.35207 + 10 ALA 7 ALA 10 -0.35050 + 11 ALA 8 ALA 10 -0.61692 + 12 ALA 16 ALA 18 -0.66443 + 13 ALA 17 ALA 19 -1.03230 + 14 ALA 17 ALA 20 -0.49161 + 15 ALA 18 ALA 20 -1.04457 + 16 ALA 19 ALA 21 -1.20715 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.12962 + 2 ALA 3 ALA 5 -0.66430 + 3 ALA 4 ALA 6 -1.14215 + 4 ALA 4 ALA 7 -0.42229 + 5 ALA 5 ALA 7 -1.14543 + 6 ALA 5 ALA 8 -0.35581 + 7 ALA 6 ALA 8 -0.88156 + 8 ALA 6 ALA 9 -0.59313 + 9 ALA 7 ALA 9 -1.35207 + 10 ALA 7 ALA 10 -0.35050 + 11 ALA 8 ALA 10 -0.61692 + 12 ALA 16 ALA 18 -0.66443 + 13 ALA 17 ALA 19 -1.03230 + 14 ALA 17 ALA 20 -0.49161 + 15 ALA 18 ALA 20 -1.04457 + 16 ALA 19 ALA 21 -1.20715 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 ALA 18 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2784875330547 + VDW energy between peptide-group centers: -24.7043553422430 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.01678 + 2 ALA 2 ALA 5 -0.34537 + 3 ALA 3 ALA 5 -0.70616 + 4 ALA 4 ALA 6 -1.10430 + 5 ALA 4 ALA 7 -0.50526 + 6 ALA 5 ALA 7 -1.26889 + 7 ALA 5 ALA 8 -0.68409 + 8 ALA 6 ALA 8 -1.39352 + 9 ALA 6 ALA 9 -0.62262 + 10 ALA 7 ALA 9 -1.17403 + 11 ALA 8 ALA 10 -0.86425 + 12 ALA 16 ALA 18 -0.78203 + 13 ALA 17 ALA 19 -0.75547 + 14 ALA 18 ALA 20 -0.71671 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.01678 + 2 ALA 2 ALA 5 -0.34537 + 3 ALA 3 ALA 5 -0.70616 + 4 ALA 4 ALA 6 -1.10430 + 5 ALA 4 ALA 7 -0.50526 + 6 ALA 5 ALA 7 -1.26889 + 7 ALA 5 ALA 8 -0.68409 + 8 ALA 6 ALA 8 -1.39352 + 9 ALA 6 ALA 9 -0.62262 + 10 ALA 7 ALA 9 -1.17403 + 11 ALA 8 ALA 10 -0.86425 + 12 ALA 16 ALA 18 -0.78203 + 13 ALA 17 ALA 19 -0.75547 + 14 ALA 18 ALA 20 -0.71671 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.5970099155307 + VDW energy between peptide-group centers: -18.4670705284679 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.12441 + 2 ALA 2 ALA 5 -0.61715 + 3 ALA 3 ALA 5 -1.37678 + 4 ALA 3 ALA 6 -0.69836 + 5 ALA 4 ALA 6 -1.24716 + 6 ALA 4 ALA 7 -0.63336 + 7 ALA 5 ALA 7 -1.33854 + 8 ALA 5 ALA 8 -0.87939 + 9 ALA 6 ALA 8 -1.62830 + 10 ALA 7 ALA 9 -0.59935 + 11 ALA 8 ALA 10 -0.93538 + 12 ALA 17 ALA 19 -1.48758 + 13 ALA 18 ALA 20 -1.21542 + 14 ALA 19 ALA 21 -0.88558 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.12441 + 2 ALA 2 ALA 5 -0.61715 + 3 ALA 3 ALA 5 -1.37678 + 4 ALA 3 ALA 6 -0.69836 + 5 ALA 4 ALA 6 -1.24716 + 6 ALA 4 ALA 7 -0.63336 + 7 ALA 5 ALA 7 -1.33854 + 8 ALA 5 ALA 8 -0.87939 + 9 ALA 6 ALA 8 -1.62830 + 10 ALA 7 ALA 9 -0.59935 + 11 ALA 8 ALA 10 -0.93538 + 12 ALA 17 ALA 19 -1.48758 + 13 ALA 18 ALA 20 -1.21542 + 14 ALA 19 ALA 21 -0.88558 +Helix 1 1 8 + UNRES seq: + helix 2 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4847022868513 + VDW energy between peptide-group centers: -22.2388961152124 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84027 + 2 ALA 2 ALA 5 -0.40105 + 3 ALA 3 ALA 5 -1.26149 + 4 ALA 3 ALA 6 -0.44028 + 5 ALA 4 ALA 6 -0.90987 + 6 ALA 4 ALA 7 -0.52762 + 7 ALA 5 ALA 7 -1.50029 + 8 ALA 5 ALA 8 -0.61571 + 9 ALA 6 ALA 8 -1.03307 + 10 ALA 7 ALA 9 -0.62519 + 11 ALA 8 ALA 10 -0.61377 + 12 ALA 17 ALA 19 -1.11705 + 13 ALA 19 ALA 21 -0.52952 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84027 + 2 ALA 2 ALA 5 -0.40105 + 3 ALA 3 ALA 5 -1.26149 + 4 ALA 3 ALA 6 -0.44028 + 5 ALA 4 ALA 6 -0.90987 + 6 ALA 4 ALA 7 -0.52762 + 7 ALA 5 ALA 7 -1.50029 + 8 ALA 5 ALA 8 -0.61571 + 9 ALA 6 ALA 8 -1.03307 + 10 ALA 7 ALA 9 -0.62519 + 11 ALA 8 ALA 10 -0.61377 + 12 ALA 17 ALA 19 -1.11705 + 13 ALA 19 ALA 21 -0.52952 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 14 ALA 16 + 16 ALA 14 ALA 18 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4552501847265 + VDW energy between peptide-group centers: -22.7876926003946 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.04097 + 2 ALA 3 ALA 5 -0.98989 + 3 ALA 3 ALA 6 -0.33717 + 4 ALA 4 ALA 6 -1.22120 + 5 ALA 4 ALA 7 -0.50342 + 6 ALA 5 ALA 7 -1.22088 + 7 ALA 5 ALA 8 -0.54613 + 8 ALA 6 ALA 8 -1.30405 + 9 ALA 7 ALA 9 -0.66961 + 10 ALA 8 ALA 10 -0.65467 + 11 ALA 15 ALA 18 -0.30931 + 12 ALA 17 ALA 19 -0.82870 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.04097 + 2 ALA 3 ALA 5 -0.98989 + 3 ALA 3 ALA 6 -0.33717 + 4 ALA 4 ALA 6 -1.22120 + 5 ALA 4 ALA 7 -0.50342 + 6 ALA 5 ALA 7 -1.22088 + 7 ALA 5 ALA 8 -0.54613 + 8 ALA 6 ALA 8 -1.30405 + 9 ALA 7 ALA 9 -0.66961 + 10 ALA 8 ALA 10 -0.65467 + 11 ALA 15 ALA 18 -0.30931 + 12 ALA 17 ALA 19 -0.82870 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3318033078043 + VDW energy between peptide-group centers: -26.4673313242495 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.83280 + 2 ALA 3 ALA 5 -0.85127 + 3 ALA 3 ALA 6 -0.34822 + 4 ALA 4 ALA 6 -1.44084 + 5 ALA 4 ALA 7 -0.71430 + 6 ALA 5 ALA 7 -1.26697 + 7 ALA 5 ALA 8 -0.71125 + 8 ALA 6 ALA 8 -1.30466 + 9 ALA 6 ALA 9 -0.48906 + 10 ALA 7 ALA 9 -0.92589 + 11 ALA 8 ALA 10 -0.63068 + 12 ALA 14 ALA 18 -0.54344 + 13 ALA 15 ALA 17 -0.73007 + 14 ALA 15 ALA 18 -0.38764 + 15 ALA 17 ALA 19 -0.94682 + 16 ALA 18 ALA 20 -0.74199 + 17 ALA 19 ALA 21 -0.56996 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.83280 + 2 ALA 3 ALA 5 -0.85127 + 3 ALA 3 ALA 6 -0.34822 + 4 ALA 4 ALA 6 -1.44084 + 5 ALA 4 ALA 7 -0.71430 + 6 ALA 5 ALA 7 -1.26697 + 7 ALA 5 ALA 8 -0.71125 + 8 ALA 6 ALA 8 -1.30466 + 9 ALA 6 ALA 9 -0.48906 + 10 ALA 7 ALA 9 -0.92589 + 11 ALA 8 ALA 10 -0.63068 + 12 ALA 14 ALA 18 -0.54344 + 13 ALA 15 ALA 17 -0.73007 + 14 ALA 17 ALA 19 -0.94682 + 15 ALA 18 ALA 20 -0.74199 + 16 ALA 19 ALA 21 -0.56996 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 18 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.3307769620931 + VDW energy between peptide-group centers: -27.5710411768023 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70392 + 2 ALA 3 ALA 5 -1.33226 + 3 ALA 3 ALA 6 -0.47772 + 4 ALA 4 ALA 6 -1.03235 + 5 ALA 4 ALA 7 -0.47662 + 6 ALA 5 ALA 7 -1.51474 + 7 ALA 5 ALA 8 -0.76349 + 8 ALA 6 ALA 8 -1.34103 + 9 ALA 6 ALA 9 -0.76763 + 10 ALA 7 ALA 9 -1.33284 + 11 ALA 8 ALA 10 -0.53792 + 12 ALA 13 ALA 18 -0.39983 + 13 ALA 14 ALA 17 -0.31911 + 14 ALA 14 ALA 18 -0.94283 + 15 ALA 15 ALA 17 -0.87657 + 16 ALA 15 ALA 18 -0.49820 + 17 ALA 17 ALA 19 -1.05437 + 18 ALA 17 ALA 20 -0.32568 + 19 ALA 18 ALA 20 -0.71454 + 20 ALA 19 ALA 21 -0.95509 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70392 + 2 ALA 3 ALA 5 -1.33226 + 3 ALA 3 ALA 6 -0.47772 + 4 ALA 4 ALA 6 -1.03235 + 5 ALA 4 ALA 7 -0.47662 + 6 ALA 5 ALA 7 -1.51474 + 7 ALA 5 ALA 8 -0.76349 + 8 ALA 6 ALA 8 -1.34103 + 9 ALA 6 ALA 9 -0.76763 + 10 ALA 7 ALA 9 -1.33284 + 11 ALA 8 ALA 10 -0.53792 + 12 ALA 14 ALA 18 -0.94283 + 13 ALA 15 ALA 17 -0.87657 + 14 ALA 17 ALA 19 -1.05437 + 15 ALA 17 ALA 20 -0.32568 + 16 ALA 18 ALA 20 -0.71454 + 17 ALA 19 ALA 21 -0.95509 +Helix 1 2 9 + UNRES seq: + helix 3 10 +Velocities reset to random values, time 6705.62 +Momenta zeroed out, time 6705.62 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 18 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 17 ALA 21 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.2789694996053 + VDW energy between peptide-group centers: -25.0241662560048 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.41759 + 2 ALA 3 ALA 6 -0.53931 + 3 ALA 4 ALA 6 -0.79591 + 4 ALA 5 ALA 7 -1.02129 + 5 ALA 5 ALA 8 -0.47607 + 6 ALA 6 ALA 8 -1.44843 + 7 ALA 6 ALA 9 -0.57338 + 8 ALA 7 ALA 9 -1.03904 + 9 ALA 8 ALA 10 -0.60902 + 10 ALA 14 ALA 18 -0.46136 + 11 ALA 15 ALA 17 -0.63429 + 12 ALA 15 ALA 18 -0.34294 + 13 ALA 17 ALA 19 -1.74703 + 14 ALA 17 ALA 20 -0.77138 + 15 ALA 18 ALA 20 -0.99723 + 16 ALA 18 ALA 21 -0.31667 + 17 ALA 19 ALA 21 -0.75194 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.41759 + 2 ALA 3 ALA 6 -0.53931 + 3 ALA 4 ALA 6 -0.79591 + 4 ALA 5 ALA 7 -1.02129 + 5 ALA 5 ALA 8 -0.47607 + 6 ALA 6 ALA 8 -1.44843 + 7 ALA 6 ALA 9 -0.57338 + 8 ALA 7 ALA 9 -1.03904 + 9 ALA 8 ALA 10 -0.60902 + 10 ALA 14 ALA 18 -0.46136 + 11 ALA 15 ALA 17 -0.63429 + 12 ALA 17 ALA 19 -1.74703 + 13 ALA 17 ALA 20 -0.77138 + 14 ALA 18 ALA 20 -0.99723 + 15 ALA 18 ALA 21 -0.31667 + 16 ALA 19 ALA 21 -0.75194 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 18 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.2172773677912 + VDW energy between peptide-group centers: -23.9556459589916 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58262 + 2 ALA 3 ALA 5 -1.57158 + 3 ALA 3 ALA 6 -0.58526 + 4 ALA 4 ALA 6 -0.97997 + 5 ALA 4 ALA 7 -0.32119 + 6 ALA 5 ALA 7 -1.27408 + 7 ALA 5 ALA 8 -0.56734 + 8 ALA 6 ALA 8 -1.53920 + 9 ALA 6 ALA 9 -0.69515 + 10 ALA 7 ALA 9 -1.29876 + 11 ALA 8 ALA 10 -0.73039 + 12 ALA 14 ALA 17 -0.35567 + 13 ALA 14 ALA 18 -0.73376 + 14 ALA 15 ALA 17 -0.83036 + 15 ALA 15 ALA 18 -0.32254 + 16 ALA 17 ALA 19 -0.98230 + 17 ALA 17 ALA 20 -0.39512 + 18 ALA 18 ALA 20 -1.35169 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58262 + 2 ALA 3 ALA 5 -1.57158 + 3 ALA 3 ALA 6 -0.58526 + 4 ALA 4 ALA 6 -0.97997 + 5 ALA 4 ALA 7 -0.32119 + 6 ALA 5 ALA 7 -1.27408 + 7 ALA 5 ALA 8 -0.56734 + 8 ALA 6 ALA 8 -1.53920 + 9 ALA 6 ALA 9 -0.69515 + 10 ALA 7 ALA 9 -1.29876 + 11 ALA 8 ALA 10 -0.73039 + 12 ALA 14 ALA 18 -0.73376 + 13 ALA 15 ALA 17 -0.83036 + 14 ALA 17 ALA 19 -0.98230 + 15 ALA 17 ALA 20 -0.39512 + 16 ALA 18 ALA 20 -1.35169 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4958562889903 + VDW energy between peptide-group centers: -22.2862116304506 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70885 + 2 ALA 3 ALA 5 -0.93042 + 3 ALA 3 ALA 6 -0.48095 + 4 ALA 4 ALA 6 -1.73687 + 5 ALA 4 ALA 7 -0.96411 + 6 ALA 5 ALA 7 -1.59638 + 7 ALA 5 ALA 8 -0.69368 + 8 ALA 6 ALA 8 -1.35229 + 9 ALA 6 ALA 9 -0.63576 + 10 ALA 7 ALA 9 -1.23487 + 11 ALA 7 ALA 10 -0.33578 + 12 ALA 8 ALA 10 -0.81144 + 13 ALA 14 ALA 18 -0.49683 + 14 ALA 15 ALA 17 -0.86179 + 15 ALA 15 ALA 18 -0.35522 + 16 ALA 17 ALA 19 -0.73074 + 17 ALA 18 ALA 20 -0.79526 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70885 + 2 ALA 3 ALA 5 -0.93042 + 3 ALA 3 ALA 6 -0.48095 + 4 ALA 4 ALA 6 -1.73687 + 5 ALA 4 ALA 7 -0.96411 + 6 ALA 5 ALA 7 -1.59638 + 7 ALA 5 ALA 8 -0.69368 + 8 ALA 6 ALA 8 -1.35229 + 9 ALA 6 ALA 9 -0.63576 + 10 ALA 7 ALA 9 -1.23487 + 11 ALA 7 ALA 10 -0.33578 + 12 ALA 8 ALA 10 -0.81144 + 13 ALA 14 ALA 18 -0.49683 + 14 ALA 15 ALA 17 -0.86179 + 15 ALA 17 ALA 19 -0.73074 + 16 ALA 18 ALA 20 -0.79526 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.6966517035156 + VDW energy between peptide-group centers: -22.8941282831297 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60624 + 2 ALA 3 ALA 5 -1.05892 + 3 ALA 3 ALA 6 -0.38834 + 4 ALA 4 ALA 6 -1.21102 + 5 ALA 4 ALA 7 -0.78738 + 6 ALA 5 ALA 7 -1.58289 + 7 ALA 5 ALA 8 -0.61234 + 8 ALA 6 ALA 8 -1.06210 + 9 ALA 7 ALA 9 -0.80115 + 10 ALA 8 ALA 10 -0.79188 + 11 ALA 14 ALA 18 -0.32769 + 12 ALA 15 ALA 17 -0.69372 + 13 ALA 17 ALA 19 -1.22538 + 14 ALA 18 ALA 20 -0.85363 + 15 ALA 19 ALA 21 -0.71382 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60624 + 2 ALA 3 ALA 5 -1.05892 + 3 ALA 3 ALA 6 -0.38834 + 4 ALA 4 ALA 6 -1.21102 + 5 ALA 4 ALA 7 -0.78738 + 6 ALA 5 ALA 7 -1.58289 + 7 ALA 5 ALA 8 -0.61234 + 8 ALA 6 ALA 8 -1.06210 + 9 ALA 7 ALA 9 -0.80115 + 10 ALA 8 ALA 10 -0.79188 + 11 ALA 14 ALA 18 -0.32769 + 12 ALA 15 ALA 17 -0.69372 + 13 ALA 17 ALA 19 -1.22538 + 14 ALA 18 ALA 20 -0.85363 + 15 ALA 19 ALA 21 -0.71382 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7510556874708 + VDW energy between peptide-group centers: -20.7090762282340 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76527 + 2 ALA 3 ALA 5 -1.61803 + 3 ALA 3 ALA 6 -0.63286 + 4 ALA 4 ALA 6 -1.30657 + 5 ALA 4 ALA 7 -0.57561 + 6 ALA 5 ALA 7 -1.30894 + 7 ALA 5 ALA 8 -0.36421 + 8 ALA 6 ALA 8 -0.88067 + 9 ALA 8 ALA 10 -1.10181 + 10 ALA 15 ALA 17 -0.55396 + 11 ALA 17 ALA 19 -0.89526 + 12 ALA 18 ALA 20 -0.77313 + 13 ALA 19 ALA 21 -0.79571 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76527 + 2 ALA 3 ALA 5 -1.61803 + 3 ALA 3 ALA 6 -0.63286 + 4 ALA 4 ALA 6 -1.30657 + 5 ALA 4 ALA 7 -0.57561 + 6 ALA 5 ALA 7 -1.30894 + 7 ALA 5 ALA 8 -0.36421 + 8 ALA 6 ALA 8 -0.88067 + 9 ALA 8 ALA 10 -1.10181 + 10 ALA 15 ALA 17 -0.55396 + 11 ALA 17 ALA 19 -0.89526 + 12 ALA 18 ALA 20 -0.77313 + 13 ALA 19 ALA 21 -0.79571 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 18 + 20 ALA 14 ALA 19 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3839795062449 + VDW energy between peptide-group centers: -22.6954527403164 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70818 + 2 ALA 3 ALA 5 -1.10464 + 3 ALA 3 ALA 6 -0.52139 + 4 ALA 4 ALA 6 -1.13452 + 5 ALA 4 ALA 7 -0.42465 + 6 ALA 5 ALA 7 -1.11926 + 7 ALA 6 ALA 8 -1.00777 + 8 ALA 8 ALA 10 -1.29989 + 9 ALA 14 ALA 18 -0.34178 + 10 ALA 15 ALA 18 -0.46828 + 11 ALA 16 ALA 18 -0.77220 + 12 ALA 17 ALA 19 -1.37883 + 13 ALA 18 ALA 20 -0.62441 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70818 + 2 ALA 3 ALA 5 -1.10464 + 3 ALA 3 ALA 6 -0.52139 + 4 ALA 4 ALA 6 -1.13452 + 5 ALA 4 ALA 7 -0.42465 + 6 ALA 5 ALA 7 -1.11926 + 7 ALA 6 ALA 8 -1.00777 + 8 ALA 8 ALA 10 -1.29989 + 9 ALA 15 ALA 18 -0.46828 + 10 ALA 16 ALA 18 -0.77220 + 11 ALA 17 ALA 19 -1.37883 + 12 ALA 18 ALA 20 -0.62441 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.7411851181707 + VDW energy between peptide-group centers: -19.4014047028838 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.82863 + 2 ALA 2 ALA 5 -0.33644 + 3 ALA 3 ALA 5 -1.58763 + 4 ALA 3 ALA 6 -0.68312 + 5 ALA 4 ALA 6 -1.36350 + 6 ALA 4 ALA 7 -0.80405 + 7 ALA 5 ALA 7 -1.58273 + 8 ALA 5 ALA 8 -0.51879 + 9 ALA 6 ALA 8 -0.97875 + 10 ALA 7 ALA 9 -0.87931 + 11 ALA 8 ALA 10 -0.54532 + 12 ALA 16 ALA 18 -0.61295 + 13 ALA 16 ALA 19 -0.30095 + 14 ALA 17 ALA 19 -1.65972 + 15 ALA 18 ALA 20 -0.52948 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.82863 + 2 ALA 2 ALA 5 -0.33644 + 3 ALA 3 ALA 5 -1.58763 + 4 ALA 3 ALA 6 -0.68312 + 5 ALA 4 ALA 6 -1.36350 + 6 ALA 4 ALA 7 -0.80405 + 7 ALA 5 ALA 7 -1.58273 + 8 ALA 5 ALA 8 -0.51879 + 9 ALA 6 ALA 8 -0.97875 + 10 ALA 7 ALA 9 -0.87931 + 11 ALA 8 ALA 10 -0.54532 + 12 ALA 16 ALA 18 -0.61295 + 13 ALA 16 ALA 19 -0.30095 + 14 ALA 17 ALA 19 -1.65972 + 15 ALA 18 ALA 20 -0.52948 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0010917635385 + VDW energy between peptide-group centers: -21.3720225848793 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.00372 + 2 ALA 3 ALA 5 -0.99257 + 3 ALA 3 ALA 6 -0.39826 + 4 ALA 4 ALA 6 -1.54520 + 5 ALA 4 ALA 7 -0.66267 + 6 ALA 5 ALA 7 -1.27017 + 7 ALA 5 ALA 8 -0.69901 + 8 ALA 6 ALA 8 -1.33553 + 9 ALA 6 ALA 9 -0.76056 + 10 ALA 7 ALA 9 -1.17515 + 11 ALA 15 ALA 18 -0.35366 + 12 ALA 17 ALA 19 -0.77751 + 13 ALA 18 ALA 20 -0.81077 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.00372 + 2 ALA 3 ALA 5 -0.99257 + 3 ALA 3 ALA 6 -0.39826 + 4 ALA 4 ALA 6 -1.54520 + 5 ALA 4 ALA 7 -0.66267 + 6 ALA 5 ALA 7 -1.27017 + 7 ALA 5 ALA 8 -0.69901 + 8 ALA 6 ALA 8 -1.33553 + 9 ALA 6 ALA 9 -0.76056 + 10 ALA 7 ALA 9 -1.17515 + 11 ALA 15 ALA 18 -0.35366 + 12 ALA 17 ALA 19 -0.77751 + 13 ALA 18 ALA 20 -0.81077 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 10 ALA 13 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8007606713936 + VDW energy between peptide-group centers: -20.4435784534662 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72049 + 2 ALA 2 ALA 5 -0.36698 + 3 ALA 3 ALA 5 -1.50479 + 4 ALA 4 ALA 6 -0.57382 + 5 ALA 5 ALA 7 -1.55120 + 6 ALA 5 ALA 8 -0.77232 + 7 ALA 6 ALA 8 -1.30850 + 8 ALA 6 ALA 9 -0.75127 + 9 ALA 7 ALA 9 -1.30967 + 10 ALA 16 ALA 18 -0.55912 + 11 ALA 17 ALA 19 -1.10656 + 12 ALA 17 ALA 20 -0.32668 + 13 ALA 18 ALA 20 -0.98716 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72049 + 2 ALA 2 ALA 5 -0.36698 + 3 ALA 3 ALA 5 -1.50479 + 4 ALA 4 ALA 6 -0.57382 + 5 ALA 5 ALA 7 -1.55120 + 6 ALA 5 ALA 8 -0.77232 + 7 ALA 6 ALA 8 -1.30850 + 8 ALA 6 ALA 9 -0.75127 + 9 ALA 7 ALA 9 -1.30967 + 10 ALA 16 ALA 18 -0.55912 + 11 ALA 17 ALA 19 -1.10656 + 12 ALA 17 ALA 20 -0.32668 + 13 ALA 18 ALA 20 -0.98716 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.4117622540676 + VDW energy between peptide-group centers: -21.9781666687621 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.81375 + 2 ALA 2 ALA 5 -0.48291 + 3 ALA 3 ALA 5 -1.46381 + 4 ALA 3 ALA 6 -0.50851 + 5 ALA 4 ALA 6 -0.92926 + 6 ALA 5 ALA 7 -0.64233 + 7 ALA 6 ALA 8 -1.24694 + 8 ALA 6 ALA 9 -0.57127 + 9 ALA 7 ALA 9 -1.06836 + 10 ALA 8 ALA 10 -0.84364 + 11 ALA 17 ALA 19 -1.31521 + 12 ALA 17 ALA 20 -0.56021 + 13 ALA 18 ALA 20 -1.17300 + 14 ALA 19 ALA 21 -0.86485 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.81375 + 2 ALA 2 ALA 5 -0.48291 + 3 ALA 3 ALA 5 -1.46381 + 4 ALA 3 ALA 6 -0.50851 + 5 ALA 4 ALA 6 -0.92926 + 6 ALA 5 ALA 7 -0.64233 + 7 ALA 6 ALA 8 -1.24694 + 8 ALA 6 ALA 9 -0.57127 + 9 ALA 7 ALA 9 -1.06836 + 10 ALA 8 ALA 10 -0.84364 + 11 ALA 17 ALA 19 -1.31521 + 12 ALA 17 ALA 20 -0.56021 + 13 ALA 18 ALA 20 -1.17300 + 14 ALA 19 ALA 21 -0.86485 +Helix 1 1 7 + UNRES seq: + helix 2 8 +Velocities reset to random values, time 6796.17 +Momenta zeroed out, time 6796.17 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 18 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8181730039920 + VDW energy between peptide-group centers: -19.9478222210529 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.92569 + 2 ALA 2 ALA 5 -0.47515 + 3 ALA 3 ALA 5 -1.36552 + 4 ALA 3 ALA 6 -0.77451 + 5 ALA 4 ALA 6 -1.50753 + 6 ALA 5 ALA 7 -0.76146 + 7 ALA 6 ALA 8 -1.53306 + 8 ALA 6 ALA 9 -0.77845 + 9 ALA 7 ALA 9 -1.66248 + 10 ALA 8 ALA 10 -0.61969 + 11 ALA 17 ALA 19 -1.01934 + 12 ALA 17 ALA 20 -0.32286 + 13 ALA 18 ALA 20 -1.09695 + 14 ALA 19 ALA 21 -0.52664 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.92569 + 2 ALA 2 ALA 5 -0.47515 + 3 ALA 3 ALA 5 -1.36552 + 4 ALA 3 ALA 6 -0.77451 + 5 ALA 4 ALA 6 -1.50753 + 6 ALA 5 ALA 7 -0.76146 + 7 ALA 6 ALA 8 -1.53306 + 8 ALA 6 ALA 9 -0.77845 + 9 ALA 7 ALA 9 -1.66248 + 10 ALA 8 ALA 10 -0.61969 + 11 ALA 17 ALA 19 -1.01934 + 12 ALA 17 ALA 20 -0.32286 + 13 ALA 18 ALA 20 -1.09695 + 14 ALA 19 ALA 21 -0.52664 +Helix 1 1 7 + UNRES seq: + helix 2 8 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.6611280891848 + VDW energy between peptide-group centers: -24.7055206679701 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74719 + 2 ALA 2 ALA 5 -0.34683 + 3 ALA 3 ALA 5 -1.27306 + 4 ALA 3 ALA 6 -0.43739 + 5 ALA 4 ALA 6 -0.86265 + 6 ALA 4 ALA 7 -0.48289 + 7 ALA 5 ALA 7 -1.46608 + 8 ALA 5 ALA 8 -0.43220 + 9 ALA 6 ALA 8 -0.86707 + 10 ALA 6 ALA 9 -0.57645 + 11 ALA 7 ALA 9 -1.48830 + 12 ALA 7 ALA 10 -0.35707 + 13 ALA 8 ALA 10 -0.59039 + 14 ALA 15 ALA 17 -0.50796 + 15 ALA 17 ALA 19 -1.66179 + 16 ALA 17 ALA 20 -0.89090 + 17 ALA 18 ALA 20 -1.16970 + 18 ALA 19 ALA 21 -0.61625 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74719 + 2 ALA 2 ALA 5 -0.34683 + 3 ALA 3 ALA 5 -1.27306 + 4 ALA 3 ALA 6 -0.43739 + 5 ALA 4 ALA 6 -0.86265 + 6 ALA 4 ALA 7 -0.48289 + 7 ALA 5 ALA 7 -1.46608 + 8 ALA 5 ALA 8 -0.43220 + 9 ALA 6 ALA 8 -0.86707 + 10 ALA 6 ALA 9 -0.57645 + 11 ALA 7 ALA 9 -1.48830 + 12 ALA 7 ALA 10 -0.35707 + 13 ALA 8 ALA 10 -0.59039 + 14 ALA 15 ALA 17 -0.50796 + 15 ALA 17 ALA 19 -1.66179 + 16 ALA 17 ALA 20 -0.89090 + 17 ALA 18 ALA 20 -1.16970 + 18 ALA 19 ALA 21 -0.61625 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.4889094290405 + VDW energy between peptide-group centers: -20.5238842701937 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89121 + 2 ALA 2 ALA 5 -0.39582 + 3 ALA 3 ALA 5 -1.67270 + 4 ALA 3 ALA 6 -0.69346 + 5 ALA 4 ALA 6 -1.26120 + 6 ALA 4 ALA 7 -0.98158 + 7 ALA 5 ALA 7 -2.02102 + 8 ALA 5 ALA 8 -1.13790 + 9 ALA 6 ALA 8 -1.32106 + 10 ALA 6 ALA 9 -0.51794 + 11 ALA 7 ALA 9 -1.14844 + 12 ALA 8 ALA 10 -0.64976 + 13 ALA 14 ALA 18 -0.33712 + 14 ALA 15 ALA 17 -0.60691 + 15 ALA 17 ALA 19 -1.56673 + 16 ALA 17 ALA 20 -0.49474 + 17 ALA 18 ALA 20 -0.77688 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89121 + 2 ALA 2 ALA 5 -0.39582 + 3 ALA 3 ALA 5 -1.67270 + 4 ALA 3 ALA 6 -0.69346 + 5 ALA 4 ALA 6 -1.26120 + 6 ALA 4 ALA 7 -0.98158 + 7 ALA 5 ALA 7 -2.02102 + 8 ALA 5 ALA 8 -1.13790 + 9 ALA 6 ALA 8 -1.32106 + 10 ALA 6 ALA 9 -0.51794 + 11 ALA 7 ALA 9 -1.14844 + 12 ALA 8 ALA 10 -0.64976 + 13 ALA 14 ALA 18 -0.33712 + 14 ALA 15 ALA 17 -0.60691 + 15 ALA 17 ALA 19 -1.56673 + 16 ALA 17 ALA 20 -0.49474 + 17 ALA 18 ALA 20 -0.77688 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 ALA 13 + 16 ALA 10 D 12 + 17 ALA 10 ALA 13 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4309496297097 + VDW energy between peptide-group centers: -24.0605266692629 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67912 + 2 ALA 3 ALA 5 -0.92142 + 3 ALA 3 ALA 6 -0.36261 + 4 ALA 4 ALA 6 -1.14127 + 5 ALA 4 ALA 7 -0.37274 + 6 ALA 5 ALA 7 -1.01201 + 7 ALA 6 ALA 8 -0.85765 + 8 ALA 7 ALA 9 -0.93931 + 9 ALA 17 ALA 19 -1.23542 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67912 + 2 ALA 3 ALA 5 -0.92142 + 3 ALA 3 ALA 6 -0.36261 + 4 ALA 4 ALA 6 -1.14127 + 5 ALA 4 ALA 7 -0.37274 + 6 ALA 5 ALA 7 -1.01201 + 7 ALA 6 ALA 8 -0.85765 + 8 ALA 7 ALA 9 -0.93931 + 9 ALA 17 ALA 19 -1.23542 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.3969638872400 + VDW energy between peptide-group centers: -17.8254807608608 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.06774 + 2 ALA 2 ALA 5 -0.35192 + 3 ALA 3 ALA 5 -1.30102 + 4 ALA 3 ALA 6 -0.45869 + 5 ALA 4 ALA 6 -1.37212 + 6 ALA 4 ALA 7 -0.37937 + 7 ALA 5 ALA 7 -1.00537 + 8 ALA 6 ALA 8 -1.09447 + 9 ALA 6 ALA 9 -0.37141 + 10 ALA 7 ALA 9 -1.50124 + 11 ALA 16 ALA 18 -0.63598 + 12 ALA 17 ALA 19 -1.09950 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.06774 + 2 ALA 2 ALA 5 -0.35192 + 3 ALA 3 ALA 5 -1.30102 + 4 ALA 3 ALA 6 -0.45869 + 5 ALA 4 ALA 6 -1.37212 + 6 ALA 4 ALA 7 -0.37937 + 7 ALA 5 ALA 7 -1.00537 + 8 ALA 6 ALA 8 -1.09447 + 9 ALA 6 ALA 9 -0.37141 + 10 ALA 7 ALA 9 -1.50124 + 11 ALA 16 ALA 18 -0.63598 + 12 ALA 17 ALA 19 -1.09950 +Helix 1 1 8 + UNRES seq: + helix 2 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1070049260830 + VDW energy between peptide-group centers: -19.7976459505325 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.93323 + 2 ALA 3 ALA 5 -1.03627 + 3 ALA 3 ALA 6 -0.50939 + 4 ALA 4 ALA 6 -1.29992 + 5 ALA 4 ALA 7 -0.39452 + 6 ALA 5 ALA 7 -0.93354 + 7 ALA 5 ALA 8 -0.37983 + 8 ALA 6 ALA 8 -1.46601 + 9 ALA 6 ALA 9 -0.50613 + 10 ALA 7 ALA 9 -1.00014 + 11 ALA 16 ALA 18 -0.59152 + 12 ALA 17 ALA 19 -0.82942 + 13 ALA 18 ALA 20 -0.87577 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.93323 + 2 ALA 3 ALA 5 -1.03627 + 3 ALA 3 ALA 6 -0.50939 + 4 ALA 4 ALA 6 -1.29992 + 5 ALA 4 ALA 7 -0.39452 + 6 ALA 5 ALA 7 -0.93354 + 7 ALA 5 ALA 8 -0.37983 + 8 ALA 6 ALA 8 -1.46601 + 9 ALA 6 ALA 9 -0.50613 + 10 ALA 7 ALA 9 -1.00014 + 11 ALA 16 ALA 18 -0.59152 + 12 ALA 17 ALA 19 -0.82942 + 13 ALA 18 ALA 20 -0.87577 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2338110379314 + VDW energy between peptide-group centers: -20.1892352512612 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63503 + 2 ALA 2 ALA 5 -0.32290 + 3 ALA 3 ALA 5 -1.69113 + 4 ALA 3 ALA 6 -0.78613 + 5 ALA 4 ALA 6 -1.14972 + 6 ALA 4 ALA 7 -0.40452 + 7 ALA 5 ALA 7 -1.07138 + 8 ALA 5 ALA 8 -0.87860 + 9 ALA 6 ALA 8 -1.73788 + 10 ALA 6 ALA 9 -0.58414 + 11 ALA 7 ALA 9 -0.88933 + 12 ALA 8 ALA 10 -0.53208 + 13 ALA 17 ALA 19 -1.05526 + 14 ALA 18 ALA 20 -0.58072 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63503 + 2 ALA 2 ALA 5 -0.32290 + 3 ALA 3 ALA 5 -1.69113 + 4 ALA 3 ALA 6 -0.78613 + 5 ALA 4 ALA 6 -1.14972 + 6 ALA 4 ALA 7 -0.40452 + 7 ALA 5 ALA 7 -1.07138 + 8 ALA 5 ALA 8 -0.87860 + 9 ALA 6 ALA 8 -1.73788 + 10 ALA 6 ALA 9 -0.58414 + 11 ALA 7 ALA 9 -0.88933 + 12 ALA 8 ALA 10 -0.53208 + 13 ALA 17 ALA 19 -1.05526 + 14 ALA 18 ALA 20 -0.58072 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 13 + 16 ALA 8 ALA 14 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 17 ALA 21 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.0233518384403 + VDW energy between peptide-group centers: -26.2490660458449 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55236 + 2 ALA 3 ALA 5 -1.34289 + 3 ALA 3 ALA 6 -0.31789 + 4 ALA 4 ALA 6 -0.74493 + 5 ALA 4 ALA 7 -0.33391 + 6 ALA 5 ALA 7 -1.33842 + 7 ALA 5 ALA 8 -0.63250 + 8 ALA 6 ALA 8 -1.09192 + 9 ALA 6 ALA 9 -0.47326 + 10 ALA 7 ALA 9 -1.17625 + 11 ALA 8 ALA 10 -0.62356 + 12 ALA 17 ALA 19 -1.11275 + 13 ALA 17 ALA 20 -0.52159 + 14 ALA 18 ALA 20 -1.13174 + 15 ALA 18 ALA 21 -0.46356 + 16 ALA 19 ALA 21 -0.60296 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55236 + 2 ALA 3 ALA 5 -1.34289 + 3 ALA 3 ALA 6 -0.31789 + 4 ALA 4 ALA 6 -0.74493 + 5 ALA 4 ALA 7 -0.33391 + 6 ALA 5 ALA 7 -1.33842 + 7 ALA 5 ALA 8 -0.63250 + 8 ALA 6 ALA 8 -1.09192 + 9 ALA 6 ALA 9 -0.47326 + 10 ALA 7 ALA 9 -1.17625 + 11 ALA 8 ALA 10 -0.62356 + 12 ALA 17 ALA 19 -1.11275 + 13 ALA 17 ALA 20 -0.52159 + 14 ALA 18 ALA 20 -1.13174 + 15 ALA 18 ALA 21 -0.46356 + 16 ALA 19 ALA 21 -0.60296 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 13 + 16 ALA 8 ALA 14 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3405786635685 + VDW energy between peptide-group centers: -24.7182285843479 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61615 + 2 ALA 3 ALA 5 -0.68386 + 3 ALA 4 ALA 6 -1.34152 + 4 ALA 4 ALA 7 -0.54056 + 5 ALA 5 ALA 7 -1.27206 + 6 ALA 5 ALA 8 -0.62997 + 7 ALA 6 ALA 8 -1.63984 + 8 ALA 6 ALA 9 -0.45203 + 9 ALA 7 ALA 9 -0.95984 + 10 ALA 8 ALA 10 -0.72387 + 11 ALA 8 ALA 14 -0.31864 + 12 ALA 14 ALA 18 -0.31704 + 13 ALA 15 ALA 17 -0.63625 + 14 ALA 17 ALA 19 -1.25203 + 15 ALA 17 ALA 20 -0.80518 + 16 ALA 18 ALA 20 -1.41865 + 17 ALA 19 ALA 21 -0.57103 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61615 + 2 ALA 3 ALA 5 -0.68386 + 3 ALA 4 ALA 6 -1.34152 + 4 ALA 4 ALA 7 -0.54056 + 5 ALA 5 ALA 7 -1.27206 + 6 ALA 5 ALA 8 -0.62997 + 7 ALA 6 ALA 8 -1.63984 + 8 ALA 6 ALA 9 -0.45203 + 9 ALA 7 ALA 9 -0.95984 + 10 ALA 8 ALA 10 -0.72387 + 11 ALA 8 ALA 14 -0.31864 + 12 ALA 14 ALA 18 -0.31704 + 13 ALA 15 ALA 17 -0.63625 + 14 ALA 17 ALA 19 -1.25203 + 15 ALA 17 ALA 20 -0.80518 + 16 ALA 18 ALA 20 -1.41865 + 17 ALA 19 ALA 21 -0.57103 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 14 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2862776310360 + VDW energy between peptide-group centers: -23.0642913359564 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.03829 + 2 ALA 4 ALA 6 -0.81097 + 3 ALA 4 ALA 7 -0.51953 + 4 ALA 5 ALA 7 -1.45808 + 5 ALA 5 ALA 8 -0.35806 + 6 ALA 6 ALA 8 -0.57239 + 7 ALA 7 ALA 9 -0.97074 + 8 ALA 8 ALA 10 -0.61941 + 9 ALA 17 ALA 19 -1.32310 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.03829 + 2 ALA 4 ALA 6 -0.81097 + 3 ALA 4 ALA 7 -0.51953 + 4 ALA 5 ALA 7 -1.45808 + 5 ALA 5 ALA 8 -0.35806 + 6 ALA 6 ALA 8 -0.57239 + 7 ALA 7 ALA 9 -0.97074 + 8 ALA 8 ALA 10 -0.61941 + 9 ALA 17 ALA 19 -1.32310 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 6888.31 +Momenta zeroed out, time 6888.31 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9815909959984 + VDW energy between peptide-group centers: -22.4355656052449 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75246 + 2 ALA 3 ALA 5 -0.86847 + 3 ALA 3 ALA 6 -0.42761 + 4 ALA 4 ALA 6 -1.39926 + 5 ALA 4 ALA 7 -0.79188 + 6 ALA 5 ALA 7 -1.46312 + 7 ALA 5 ALA 8 -0.57706 + 8 ALA 6 ALA 8 -1.40730 + 9 ALA 7 ALA 9 -0.75889 + 10 ALA 14 ALA 18 -0.40014 + 11 ALA 15 ALA 17 -0.84493 + 12 ALA 15 ALA 18 -0.40197 + 13 ALA 17 ALA 19 -0.58531 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75246 + 2 ALA 3 ALA 5 -0.86847 + 3 ALA 3 ALA 6 -0.42761 + 4 ALA 4 ALA 6 -1.39926 + 5 ALA 4 ALA 7 -0.79188 + 6 ALA 5 ALA 7 -1.46312 + 7 ALA 5 ALA 8 -0.57706 + 8 ALA 6 ALA 8 -1.40730 + 9 ALA 7 ALA 9 -0.75889 + 10 ALA 14 ALA 18 -0.40014 + 11 ALA 15 ALA 17 -0.84493 + 12 ALA 15 ALA 18 -0.40197 + 13 ALA 17 ALA 19 -0.58531 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5044107435553 + VDW energy between peptide-group centers: -21.7793603828212 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.65347 + 2 ALA 4 ALA 6 -1.05489 + 3 ALA 4 ALA 7 -0.61480 + 4 ALA 5 ALA 7 -1.36744 + 5 ALA 5 ALA 8 -0.92241 + 6 ALA 6 ALA 8 -1.43221 + 7 ALA 6 ALA 9 -0.42709 + 8 ALA 7 ALA 9 -0.88959 + 9 ALA 8 ALA 10 -0.65174 + 10 ALA 17 ALA 19 -0.58432 + 11 ALA 18 ALA 20 -0.53670 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.65347 + 2 ALA 4 ALA 6 -1.05489 + 3 ALA 4 ALA 7 -0.61480 + 4 ALA 5 ALA 7 -1.36744 + 5 ALA 5 ALA 8 -0.92241 + 6 ALA 6 ALA 8 -1.43221 + 7 ALA 6 ALA 9 -0.42709 + 8 ALA 7 ALA 9 -0.88959 + 9 ALA 8 ALA 10 -0.65174 + 10 ALA 17 ALA 19 -0.58432 + 11 ALA 18 ALA 20 -0.53670 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.2897105997391 + VDW energy between peptide-group centers: -20.0047889838929 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71768 + 2 ALA 3 ALA 5 -0.98302 + 3 ALA 3 ALA 6 -0.30204 + 4 ALA 4 ALA 6 -1.05541 + 5 ALA 4 ALA 7 -0.39234 + 6 ALA 5 ALA 7 -1.27134 + 7 ALA 5 ALA 8 -0.51364 + 8 ALA 6 ALA 8 -1.29861 + 9 ALA 6 ALA 9 -0.44254 + 10 ALA 7 ALA 9 -1.09278 + 11 ALA 7 ALA 10 -0.52970 + 12 ALA 8 ALA 10 -1.50778 + 13 ALA 18 ALA 20 -1.32183 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71768 + 2 ALA 3 ALA 5 -0.98302 + 3 ALA 3 ALA 6 -0.30204 + 4 ALA 4 ALA 6 -1.05541 + 5 ALA 4 ALA 7 -0.39234 + 6 ALA 5 ALA 7 -1.27134 + 7 ALA 5 ALA 8 -0.51364 + 8 ALA 6 ALA 8 -1.29861 + 9 ALA 6 ALA 9 -0.44254 + 10 ALA 7 ALA 9 -1.09278 + 11 ALA 7 ALA 10 -0.52970 + 12 ALA 8 ALA 10 -1.50778 + 13 ALA 18 ALA 20 -1.32183 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.1973331175249 + VDW energy between peptide-group centers: -20.9514353570600 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.98957 + 2 ALA 2 ALA 5 -0.52118 + 3 ALA 3 ALA 5 -1.56573 + 4 ALA 3 ALA 6 -0.93945 + 5 ALA 4 ALA 6 -1.58372 + 6 ALA 4 ALA 7 -0.83120 + 7 ALA 5 ALA 7 -1.43880 + 8 ALA 5 ALA 8 -0.35073 + 9 ALA 6 ALA 8 -0.78628 + 10 ALA 6 ALA 9 -0.35149 + 11 ALA 7 ALA 9 -1.29320 + 12 ALA 8 ALA 10 -0.70031 + 13 ALA 18 ALA 20 -1.00268 + 14 ALA 19 ALA 21 -0.66861 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.98957 + 2 ALA 2 ALA 5 -0.52118 + 3 ALA 3 ALA 5 -1.56573 + 4 ALA 3 ALA 6 -0.93945 + 5 ALA 4 ALA 6 -1.58372 + 6 ALA 4 ALA 7 -0.83120 + 7 ALA 5 ALA 7 -1.43880 + 8 ALA 5 ALA 8 -0.35073 + 9 ALA 6 ALA 8 -0.78628 + 10 ALA 6 ALA 9 -0.35149 + 11 ALA 7 ALA 9 -1.29320 + 12 ALA 8 ALA 10 -0.70031 + 13 ALA 18 ALA 20 -1.00268 + 14 ALA 19 ALA 21 -0.66861 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 4 ALA 18 + 11 ALA 5 ALA 7 + 12 ALA 5 ALA 8 + 13 ALA 5 ALA 9 + 14 ALA 6 ALA 8 + 15 ALA 6 ALA 9 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 10 D 12 + 23 ALA 11 ALA 13 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8831878027354 + VDW energy between peptide-group centers: -24.8847837592907 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86784 + 2 ALA 2 ALA 5 -0.44900 + 3 ALA 3 ALA 5 -1.34278 + 4 ALA 3 ALA 6 -0.76227 + 5 ALA 4 ALA 6 -1.25903 + 6 ALA 4 ALA 7 -0.79204 + 7 ALA 5 ALA 7 -1.33785 + 8 ALA 5 ALA 8 -0.72393 + 9 ALA 6 ALA 8 -1.27218 + 10 ALA 6 ALA 9 -0.71826 + 11 ALA 7 ALA 9 -1.36970 + 12 ALA 7 ALA 10 -0.32913 + 13 ALA 8 ALA 10 -0.70337 + 14 ALA 16 ALA 18 -0.58112 + 15 ALA 18 ALA 20 -1.16837 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86784 + 2 ALA 2 ALA 5 -0.44900 + 3 ALA 3 ALA 5 -1.34278 + 4 ALA 3 ALA 6 -0.76227 + 5 ALA 4 ALA 6 -1.25903 + 6 ALA 4 ALA 7 -0.79204 + 7 ALA 5 ALA 7 -1.33785 + 8 ALA 5 ALA 8 -0.72393 + 9 ALA 6 ALA 8 -1.27218 + 10 ALA 6 ALA 9 -0.71826 + 11 ALA 7 ALA 9 -1.36970 + 12 ALA 7 ALA 10 -0.32913 + 13 ALA 8 ALA 10 -0.70337 + 14 ALA 16 ALA 18 -0.58112 + 15 ALA 18 ALA 20 -1.16837 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 18 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 7 ALA 11 + 19 ALA 8 ALA 10 + 20 ALA 8 ALA 11 + 21 ALA 8 D 12 + 22 ALA 9 ALA 11 + 23 ALA 10 D 12 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8880463021754 + VDW energy between peptide-group centers: -20.6485090658571 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51557 + 2 ALA 3 ALA 5 -1.49523 + 3 ALA 3 ALA 6 -0.68801 + 4 ALA 4 ALA 6 -1.37962 + 5 ALA 4 ALA 7 -0.62869 + 6 ALA 5 ALA 7 -1.53490 + 7 ALA 5 ALA 8 -0.77830 + 8 ALA 6 ALA 8 -1.54825 + 9 ALA 6 ALA 9 -0.64662 + 10 ALA 7 ALA 9 -1.16180 + 11 ALA 7 ALA 10 -0.43986 + 12 ALA 8 ALA 10 -1.12613 + 13 ALA 17 ALA 19 -0.52939 + 14 ALA 18 ALA 20 -1.17082 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51557 + 2 ALA 3 ALA 5 -1.49523 + 3 ALA 3 ALA 6 -0.68801 + 4 ALA 4 ALA 6 -1.37962 + 5 ALA 4 ALA 7 -0.62869 + 6 ALA 5 ALA 7 -1.53490 + 7 ALA 5 ALA 8 -0.77830 + 8 ALA 6 ALA 8 -1.54825 + 9 ALA 6 ALA 9 -0.64662 + 10 ALA 7 ALA 9 -1.16180 + 11 ALA 7 ALA 10 -0.43986 + 12 ALA 8 ALA 10 -1.12613 + 13 ALA 17 ALA 19 -0.52939 + 14 ALA 18 ALA 20 -1.17082 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3172260929293 + VDW energy between peptide-group centers: -20.5852600658069 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.23790 + 2 ALA 3 ALA 6 -0.49377 + 3 ALA 4 ALA 6 -1.28916 + 4 ALA 4 ALA 7 -0.53427 + 5 ALA 5 ALA 7 -1.26046 + 6 ALA 5 ALA 8 -0.36460 + 7 ALA 6 ALA 8 -0.86814 + 8 ALA 7 ALA 9 -1.03243 + 9 ALA 8 ALA 10 -0.89455 + 10 ALA 18 ALA 20 -0.67397 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.23790 + 2 ALA 3 ALA 6 -0.49377 + 3 ALA 4 ALA 6 -1.28916 + 4 ALA 4 ALA 7 -0.53427 + 5 ALA 5 ALA 7 -1.26046 + 6 ALA 5 ALA 8 -0.36460 + 7 ALA 6 ALA 8 -0.86814 + 8 ALA 7 ALA 9 -1.03243 + 9 ALA 8 ALA 10 -0.89455 + 10 ALA 18 ALA 20 -0.67397 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4032143562851 + VDW energy between peptide-group centers: -20.0766594899335 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64142 + 2 ALA 3 ALA 5 -0.89014 + 3 ALA 3 ALA 6 -0.57181 + 4 ALA 4 ALA 6 -1.69244 + 5 ALA 4 ALA 7 -0.79323 + 6 ALA 5 ALA 7 -1.08376 + 7 ALA 5 ALA 8 -0.39612 + 8 ALA 6 ALA 8 -1.28024 + 9 ALA 6 ALA 9 -0.52736 + 10 ALA 7 ALA 9 -1.17390 + 11 ALA 7 ALA 10 -0.36028 + 12 ALA 8 ALA 10 -0.91279 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64142 + 2 ALA 3 ALA 5 -0.89014 + 3 ALA 3 ALA 6 -0.57181 + 4 ALA 4 ALA 6 -1.69244 + 5 ALA 4 ALA 7 -0.79323 + 6 ALA 5 ALA 7 -1.08376 + 7 ALA 5 ALA 8 -0.39612 + 8 ALA 6 ALA 8 -1.28024 + 9 ALA 6 ALA 9 -0.52736 + 10 ALA 7 ALA 9 -1.17390 + 11 ALA 7 ALA 10 -0.36028 + 12 ALA 8 ALA 10 -0.91279 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 4 ALA 18 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 D 12 + 21 ALA 9 ALA 11 + 22 ALA 10 D 12 + 23 ALA 11 ALA 13 + 24 D 12 ALA 14 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7178737049820 + VDW energy between peptide-group centers: -21.2795545022341 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26102 + 2 ALA 3 ALA 6 -0.50154 + 3 ALA 4 ALA 6 -1.17301 + 4 ALA 4 ALA 7 -0.54407 + 5 ALA 5 ALA 7 -1.10548 + 6 ALA 5 ALA 8 -0.66015 + 7 ALA 6 ALA 8 -1.30658 + 8 ALA 6 ALA 9 -0.93900 + 9 ALA 7 ALA 9 -1.47884 + 10 ALA 7 ALA 10 -0.54569 + 11 ALA 8 ALA 10 -0.97165 + 12 ALA 16 ALA 18 -0.69667 + 13 ALA 17 ALA 19 -0.73654 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26102 + 2 ALA 3 ALA 6 -0.50154 + 3 ALA 4 ALA 6 -1.17301 + 4 ALA 4 ALA 7 -0.54407 + 5 ALA 5 ALA 7 -1.10548 + 6 ALA 5 ALA 8 -0.66015 + 7 ALA 6 ALA 8 -1.30658 + 8 ALA 6 ALA 9 -0.93900 + 9 ALA 7 ALA 9 -1.47884 + 10 ALA 7 ALA 10 -0.54569 + 11 ALA 8 ALA 10 -0.97165 + 12 ALA 16 ALA 18 -0.69667 + 13 ALA 17 ALA 19 -0.73654 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.7354622207136 + VDW energy between peptide-group centers: -23.1692729342431 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.26898 + 2 ALA 3 ALA 6 -0.54593 + 3 ALA 4 ALA 6 -1.16314 + 4 ALA 4 ALA 7 -0.43176 + 5 ALA 4 ALA 18 -0.33809 + 6 ALA 5 ALA 7 -1.17583 + 7 ALA 5 ALA 8 -0.52505 + 8 ALA 6 ALA 8 -1.24611 + 9 ALA 6 ALA 9 -0.67257 + 10 ALA 7 ALA 9 -1.33665 + 11 ALA 7 ALA 10 -0.36510 + 12 ALA 8 ALA 10 -0.87440 + 13 ALA 16 ALA 18 -0.94825 + 14 ALA 16 ALA 19 -0.35808 + 15 ALA 17 ALA 19 -1.20909 + 16 ALA 19 ALA 21 -0.74218 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.26898 + 2 ALA 3 ALA 6 -0.54593 + 3 ALA 4 ALA 6 -1.16314 + 4 ALA 4 ALA 7 -0.43176 + 5 ALA 4 ALA 18 -0.33809 + 6 ALA 5 ALA 7 -1.17583 + 7 ALA 5 ALA 8 -0.52505 + 8 ALA 6 ALA 8 -1.24611 + 9 ALA 6 ALA 9 -0.67257 + 10 ALA 7 ALA 9 -1.33665 + 11 ALA 7 ALA 10 -0.36510 + 12 ALA 8 ALA 10 -0.87440 + 13 ALA 16 ALA 18 -0.94825 + 14 ALA 16 ALA 19 -0.35808 + 15 ALA 17 ALA 19 -1.20909 + 16 ALA 19 ALA 21 -0.74218 +Helix 1 3 11 + UNRES seq: + helix 4 12 +Velocities reset to random values, time 6984.07 +Momenta zeroed out, time 6984.07 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 18 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 14 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 16 ALA 20 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 17 ALA 21 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -21.5426018362308 + VDW energy between peptide-group centers: -17.7599161686438 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.34473 + 2 ALA 3 ALA 6 -0.65961 + 3 ALA 4 ALA 6 -1.41720 + 4 ALA 4 ALA 7 -0.82713 + 5 ALA 5 ALA 7 -1.73448 + 6 ALA 5 ALA 8 -0.65722 + 7 ALA 6 ALA 8 -1.25976 + 8 ALA 6 ALA 9 -0.67036 + 9 ALA 7 ALA 9 -1.71684 + 10 ALA 7 ALA 10 -0.34238 + 11 ALA 8 ALA 10 -0.74460 + 12 ALA 16 ALA 18 -1.26437 + 13 ALA 16 ALA 19 -0.37316 + 14 ALA 17 ALA 19 -1.35474 + 15 ALA 17 ALA 20 -0.96422 + 16 ALA 18 ALA 20 -2.11886 + 17 ALA 18 ALA 21 -0.39270 + 18 ALA 19 ALA 21 -0.66506 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.34473 + 2 ALA 3 ALA 6 -0.65961 + 3 ALA 4 ALA 6 -1.41720 + 4 ALA 4 ALA 7 -0.82713 + 5 ALA 5 ALA 7 -1.73448 + 6 ALA 5 ALA 8 -0.65722 + 7 ALA 6 ALA 8 -1.25976 + 8 ALA 6 ALA 9 -0.67036 + 9 ALA 7 ALA 9 -1.71684 + 10 ALA 7 ALA 10 -0.34238 + 11 ALA 8 ALA 10 -0.74460 + 12 ALA 16 ALA 18 -1.26437 + 13 ALA 16 ALA 19 -0.37316 + 14 ALA 17 ALA 19 -1.35474 + 15 ALA 17 ALA 20 -0.96422 + 16 ALA 18 ALA 20 -2.11886 + 17 ALA 18 ALA 21 -0.39270 + 18 ALA 19 ALA 21 -0.66506 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 18 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.5912952008802 + VDW energy between peptide-group centers: -23.7243510249629 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.32653 + 2 ALA 3 ALA 6 -0.79259 + 3 ALA 4 ALA 6 -1.26694 + 4 ALA 4 ALA 7 -0.66838 + 5 ALA 5 ALA 7 -1.31244 + 6 ALA 5 ALA 8 -0.85366 + 7 ALA 6 ALA 8 -1.55598 + 8 ALA 6 ALA 9 -0.57632 + 9 ALA 7 ALA 9 -1.11915 + 10 ALA 7 ALA 10 -0.50409 + 11 ALA 8 ALA 10 -1.28558 + 12 ALA 16 ALA 18 -0.72539 + 13 ALA 17 ALA 19 -0.92232 + 14 ALA 18 ALA 20 -0.68812 + 15 ALA 18 ALA 21 -0.47876 + 16 ALA 19 ALA 21 -1.36392 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.32653 + 2 ALA 3 ALA 6 -0.79259 + 3 ALA 4 ALA 6 -1.26694 + 4 ALA 4 ALA 7 -0.66838 + 5 ALA 5 ALA 7 -1.31244 + 6 ALA 5 ALA 8 -0.85366 + 7 ALA 6 ALA 8 -1.55598 + 8 ALA 6 ALA 9 -0.57632 + 9 ALA 7 ALA 9 -1.11915 + 10 ALA 7 ALA 10 -0.50409 + 11 ALA 8 ALA 10 -1.28558 + 12 ALA 16 ALA 18 -0.72539 + 13 ALA 17 ALA 19 -0.92232 + 14 ALA 18 ALA 20 -0.68812 + 15 ALA 18 ALA 21 -0.47876 + 16 ALA 19 ALA 21 -1.36392 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 ALA 11 ALA 13 + 22 ALA 11 ALA 14 + 23 D 12 ALA 14 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.7479619722090 + VDW energy between peptide-group centers: -23.2341299189501 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.43208 + 2 ALA 3 ALA 6 -0.58480 + 3 ALA 4 ALA 6 -1.33542 + 4 ALA 4 ALA 7 -0.81189 + 5 ALA 5 ALA 7 -1.44139 + 6 ALA 5 ALA 8 -0.70155 + 7 ALA 6 ALA 8 -1.13111 + 8 ALA 6 ALA 9 -0.75492 + 9 ALA 7 ALA 9 -1.52483 + 10 ALA 7 ALA 10 -0.68178 + 11 ALA 8 ALA 10 -1.00149 + 12 ALA 15 ALA 18 -0.32461 + 13 ALA 16 ALA 18 -0.75225 + 14 ALA 17 ALA 19 -1.20766 + 15 ALA 18 ALA 20 -1.01426 + 16 ALA 19 ALA 21 -0.74282 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.43208 + 2 ALA 3 ALA 6 -0.58480 + 3 ALA 4 ALA 6 -1.33542 + 4 ALA 4 ALA 7 -0.81189 + 5 ALA 5 ALA 7 -1.44139 + 6 ALA 5 ALA 8 -0.70155 + 7 ALA 6 ALA 8 -1.13111 + 8 ALA 6 ALA 9 -0.75492 + 9 ALA 7 ALA 9 -1.52483 + 10 ALA 7 ALA 10 -0.68178 + 11 ALA 8 ALA 10 -1.00149 + 12 ALA 15 ALA 18 -0.32461 + 13 ALA 16 ALA 18 -0.75225 + 14 ALA 17 ALA 19 -1.20766 + 15 ALA 18 ALA 20 -1.01426 + 16 ALA 19 ALA 21 -0.74282 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.2779677523550 + VDW energy between peptide-group centers: -22.4337909090306 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.61460 + 2 ALA 3 ALA 6 -0.44734 + 3 ALA 4 ALA 6 -0.85396 + 4 ALA 4 ALA 7 -0.31003 + 5 ALA 5 ALA 7 -1.13032 + 6 ALA 5 ALA 8 -0.30452 + 7 ALA 6 ALA 8 -0.77296 + 8 ALA 6 ALA 9 -0.31367 + 9 ALA 7 ALA 9 -1.07648 + 10 ALA 7 ALA 10 -0.33771 + 11 ALA 8 ALA 10 -0.83265 + 12 ALA 16 ALA 18 -0.61815 + 13 ALA 17 ALA 19 -1.04002 + 14 ALA 18 ALA 20 -0.66986 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.61460 + 2 ALA 3 ALA 6 -0.44734 + 3 ALA 4 ALA 6 -0.85396 + 4 ALA 4 ALA 7 -0.31003 + 5 ALA 5 ALA 7 -1.13032 + 6 ALA 5 ALA 8 -0.30452 + 7 ALA 6 ALA 8 -0.77296 + 8 ALA 6 ALA 9 -0.31367 + 9 ALA 7 ALA 9 -1.07648 + 10 ALA 7 ALA 10 -0.33771 + 11 ALA 8 ALA 10 -0.83265 + 12 ALA 16 ALA 18 -0.61815 + 13 ALA 17 ALA 19 -1.04002 + 14 ALA 18 ALA 20 -0.66986 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 15 ALA 19 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.1082741380451 + VDW energy between peptide-group centers: -22.3737726239385 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.50655 + 2 ALA 3 ALA 5 -1.50981 + 3 ALA 3 ALA 6 -0.62717 + 4 ALA 4 ALA 6 -1.07643 + 5 ALA 4 ALA 7 -0.37231 + 6 ALA 5 ALA 7 -1.11094 + 7 ALA 5 ALA 8 -0.34701 + 8 ALA 6 ALA 8 -1.01032 + 9 ALA 6 ALA 9 -0.33243 + 10 ALA 7 ALA 9 -1.32457 + 11 ALA 8 ALA 10 -0.85061 + 12 ALA 15 ALA 18 -0.30517 + 13 ALA 16 ALA 18 -0.66650 + 14 ALA 17 ALA 19 -1.25555 + 15 ALA 17 ALA 20 -0.47705 + 16 ALA 18 ALA 20 -1.01310 + 17 ALA 19 ALA 21 -0.87976 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.50655 + 2 ALA 3 ALA 5 -1.50981 + 3 ALA 3 ALA 6 -0.62717 + 4 ALA 4 ALA 6 -1.07643 + 5 ALA 4 ALA 7 -0.37231 + 6 ALA 5 ALA 7 -1.11094 + 7 ALA 5 ALA 8 -0.34701 + 8 ALA 6 ALA 8 -1.01032 + 9 ALA 6 ALA 9 -0.33243 + 10 ALA 7 ALA 9 -1.32457 + 11 ALA 8 ALA 10 -0.85061 + 12 ALA 15 ALA 18 -0.30517 + 13 ALA 16 ALA 18 -0.66650 + 14 ALA 17 ALA 19 -1.25555 + 15 ALA 17 ALA 20 -0.47705 + 16 ALA 18 ALA 20 -1.01310 + 17 ALA 19 ALA 21 -0.87976 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 15 ALA 19 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.7220816422962 + VDW energy between peptide-group centers: -23.2600304328615 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.29089 + 2 ALA 3 ALA 6 -0.75334 + 3 ALA 4 ALA 6 -1.45964 + 4 ALA 4 ALA 7 -0.61828 + 5 ALA 5 ALA 7 -1.15844 + 6 ALA 5 ALA 8 -0.43664 + 7 ALA 6 ALA 8 -1.06030 + 8 ALA 6 ALA 9 -0.39523 + 9 ALA 7 ALA 9 -0.96298 + 10 ALA 8 ALA 10 -0.79702 + 11 ALA 15 ALA 19 -0.31824 + 12 ALA 16 ALA 18 -1.02453 + 13 ALA 16 ALA 19 -0.46079 + 14 ALA 17 ALA 19 -1.28043 + 15 ALA 17 ALA 20 -0.59699 + 16 ALA 18 ALA 20 -1.34020 + 17 ALA 18 ALA 21 -0.40425 + 18 ALA 19 ALA 21 -0.93658 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.29089 + 2 ALA 3 ALA 6 -0.75334 + 3 ALA 4 ALA 6 -1.45964 + 4 ALA 4 ALA 7 -0.61828 + 5 ALA 5 ALA 7 -1.15844 + 6 ALA 5 ALA 8 -0.43664 + 7 ALA 6 ALA 8 -1.06030 + 8 ALA 6 ALA 9 -0.39523 + 9 ALA 7 ALA 9 -0.96298 + 10 ALA 8 ALA 10 -0.79702 + 11 ALA 15 ALA 19 -0.31824 + 12 ALA 16 ALA 18 -1.02453 + 13 ALA 16 ALA 19 -0.46079 + 14 ALA 17 ALA 19 -1.28043 + 15 ALA 17 ALA 20 -0.59699 + 16 ALA 18 ALA 20 -1.34020 + 17 ALA 18 ALA 21 -0.40425 + 18 ALA 19 ALA 21 -0.93658 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 16 ALA 20 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0125388917302 + VDW energy between peptide-group centers: -22.2386194227159 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19465 + 2 ALA 3 ALA 6 -0.45967 + 3 ALA 4 ALA 6 -1.19532 + 4 ALA 4 ALA 7 -0.71040 + 5 ALA 5 ALA 7 -1.64057 + 6 ALA 5 ALA 8 -0.91188 + 7 ALA 6 ALA 8 -1.45033 + 8 ALA 6 ALA 9 -0.82343 + 9 ALA 7 ALA 9 -1.26836 + 10 ALA 8 ALA 10 -0.62804 + 11 ALA 16 ALA 18 -1.06856 + 12 ALA 16 ALA 19 -0.55317 + 13 ALA 17 ALA 19 -1.40542 + 14 ALA 17 ALA 20 -0.59101 + 15 ALA 18 ALA 20 -0.85799 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19465 + 2 ALA 3 ALA 6 -0.45967 + 3 ALA 4 ALA 6 -1.19532 + 4 ALA 4 ALA 7 -0.71040 + 5 ALA 5 ALA 7 -1.64057 + 6 ALA 5 ALA 8 -0.91188 + 7 ALA 6 ALA 8 -1.45033 + 8 ALA 6 ALA 9 -0.82343 + 9 ALA 7 ALA 9 -1.26836 + 10 ALA 8 ALA 10 -0.62804 + 11 ALA 16 ALA 18 -1.06856 + 12 ALA 16 ALA 19 -0.55317 + 13 ALA 17 ALA 19 -1.40542 + 14 ALA 17 ALA 20 -0.59101 + 15 ALA 18 ALA 20 -0.85799 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 4 ALA 18 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.9302543471170 + VDW energy between peptide-group centers: -22.6757413547548 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51972 + 2 ALA 3 ALA 5 -1.35446 + 3 ALA 3 ALA 6 -0.67799 + 4 ALA 4 ALA 6 -1.20138 + 5 ALA 4 ALA 7 -0.51074 + 6 ALA 5 ALA 7 -1.08739 + 7 ALA 5 ALA 8 -0.58097 + 8 ALA 6 ALA 8 -1.41928 + 9 ALA 6 ALA 9 -0.39642 + 10 ALA 7 ALA 9 -1.01316 + 11 ALA 8 ALA 10 -0.87179 + 12 ALA 16 ALA 18 -0.62636 + 13 ALA 17 ALA 19 -1.27467 + 14 ALA 18 ALA 20 -0.54770 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51972 + 2 ALA 3 ALA 5 -1.35446 + 3 ALA 3 ALA 6 -0.67799 + 4 ALA 4 ALA 6 -1.20138 + 5 ALA 4 ALA 7 -0.51074 + 6 ALA 5 ALA 7 -1.08739 + 7 ALA 5 ALA 8 -0.58097 + 8 ALA 6 ALA 8 -1.41928 + 9 ALA 6 ALA 9 -0.39642 + 10 ALA 7 ALA 9 -1.01316 + 11 ALA 8 ALA 10 -0.87179 + 12 ALA 16 ALA 18 -0.62636 + 13 ALA 17 ALA 19 -1.27467 + 14 ALA 18 ALA 20 -0.54770 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 14 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 10 D 12 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.2844934901633 + VDW energy between peptide-group centers: -21.5455498778727 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.56866 + 2 ALA 3 ALA 5 -1.31061 + 3 ALA 3 ALA 6 -0.55704 + 4 ALA 4 ALA 6 -1.26337 + 5 ALA 4 ALA 7 -0.52991 + 6 ALA 5 ALA 7 -1.28011 + 7 ALA 5 ALA 8 -0.38146 + 8 ALA 6 ALA 8 -0.93412 + 9 ALA 6 ALA 9 -0.36481 + 10 ALA 7 ALA 9 -1.26128 + 11 ALA 8 ALA 10 -0.64991 + 12 ALA 17 ALA 19 -1.50970 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.56866 + 2 ALA 3 ALA 5 -1.31061 + 3 ALA 3 ALA 6 -0.55704 + 4 ALA 4 ALA 6 -1.26337 + 5 ALA 4 ALA 7 -0.52991 + 6 ALA 5 ALA 7 -1.28011 + 7 ALA 5 ALA 8 -0.38146 + 8 ALA 6 ALA 8 -0.93412 + 9 ALA 6 ALA 9 -0.36481 + 10 ALA 7 ALA 9 -1.26128 + 11 ALA 8 ALA 10 -0.64991 + 12 ALA 17 ALA 19 -1.50970 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 14 + 19 ALA 8 ALA 15 + 20 ALA 9 ALA 11 + 21 ALA 11 ALA 13 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0350157140522 + VDW energy between peptide-group centers: -21.4554143833266 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73009 + 2 ALA 3 ALA 5 -1.10237 + 3 ALA 3 ALA 6 -0.59985 + 4 ALA 4 ALA 6 -1.77586 + 5 ALA 4 ALA 7 -0.70447 + 6 ALA 5 ALA 7 -1.20710 + 7 ALA 5 ALA 8 -0.48928 + 8 ALA 6 ALA 8 -1.25486 + 9 ALA 6 ALA 9 -0.74114 + 10 ALA 7 ALA 9 -1.48487 + 11 ALA 7 ALA 10 -0.51500 + 12 ALA 8 ALA 10 -0.90830 + 13 ALA 17 ALA 19 -1.00888 + 14 ALA 18 ALA 20 -0.73742 + 15 ALA 19 ALA 21 -0.79388 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73009 + 2 ALA 3 ALA 5 -1.10237 + 3 ALA 3 ALA 6 -0.59985 + 4 ALA 4 ALA 6 -1.77586 + 5 ALA 4 ALA 7 -0.70447 + 6 ALA 5 ALA 7 -1.20710 + 7 ALA 5 ALA 8 -0.48928 + 8 ALA 6 ALA 8 -1.25486 + 9 ALA 6 ALA 9 -0.74114 + 10 ALA 7 ALA 9 -1.48487 + 11 ALA 7 ALA 10 -0.51500 + 12 ALA 8 ALA 10 -0.90830 + 13 ALA 17 ALA 19 -1.00888 + 14 ALA 18 ALA 20 -0.73742 + 15 ALA 19 ALA 21 -0.79388 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 7077.46 +Momenta zeroed out, time 7077.46 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.2489518810301 + VDW energy between peptide-group centers: -22.5103320610317 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59998 + 2 ALA 3 ALA 5 -1.16129 + 3 ALA 3 ALA 6 -0.70679 + 4 ALA 4 ALA 6 -1.26132 + 5 ALA 4 ALA 7 -0.76951 + 6 ALA 5 ALA 7 -1.44002 + 7 ALA 5 ALA 8 -0.93175 + 8 ALA 6 ALA 8 -1.35988 + 9 ALA 6 ALA 9 -0.38666 + 10 ALA 7 ALA 9 -0.71090 + 11 ALA 8 ALA 10 -0.83929 + 12 ALA 16 ALA 18 -0.62973 + 13 ALA 17 ALA 19 -1.13503 + 14 ALA 17 ALA 20 -0.67352 + 15 ALA 18 ALA 20 -1.39505 + 16 ALA 19 ALA 21 -0.66118 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59998 + 2 ALA 3 ALA 5 -1.16129 + 3 ALA 3 ALA 6 -0.70679 + 4 ALA 4 ALA 6 -1.26132 + 5 ALA 4 ALA 7 -0.76951 + 6 ALA 5 ALA 7 -1.44002 + 7 ALA 5 ALA 8 -0.93175 + 8 ALA 6 ALA 8 -1.35988 + 9 ALA 6 ALA 9 -0.38666 + 10 ALA 7 ALA 9 -0.71090 + 11 ALA 8 ALA 10 -0.83929 + 12 ALA 16 ALA 18 -0.62973 + 13 ALA 17 ALA 19 -1.13503 + 14 ALA 17 ALA 20 -0.67352 + 15 ALA 18 ALA 20 -1.39505 + 16 ALA 19 ALA 21 -0.66118 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8681206862168 + VDW energy between peptide-group centers: -20.5337878814237 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.28944 + 2 ALA 4 ALA 6 -0.88610 + 3 ALA 4 ALA 7 -0.43016 + 4 ALA 5 ALA 7 -1.77783 + 5 ALA 5 ALA 8 -0.44290 + 6 ALA 6 ALA 8 -0.78227 + 7 ALA 7 ALA 9 -1.23357 + 8 ALA 7 ALA 10 -0.40934 + 9 ALA 8 ALA 10 -0.96225 + 10 ALA 17 ALA 19 -1.09032 + 11 ALA 17 ALA 20 -0.45155 + 12 ALA 18 ALA 20 -1.18503 + 13 ALA 19 ALA 21 -0.54948 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.28944 + 2 ALA 4 ALA 6 -0.88610 + 3 ALA 4 ALA 7 -0.43016 + 4 ALA 5 ALA 7 -1.77783 + 5 ALA 5 ALA 8 -0.44290 + 6 ALA 6 ALA 8 -0.78227 + 7 ALA 7 ALA 9 -1.23357 + 8 ALA 7 ALA 10 -0.40934 + 9 ALA 8 ALA 10 -0.96225 + 10 ALA 17 ALA 19 -1.09032 + 11 ALA 17 ALA 20 -0.45155 + 12 ALA 18 ALA 20 -1.18503 + 13 ALA 19 ALA 21 -0.54948 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 16 ALA 18 + 19 ALA 16 ALA 19 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 18 ALA 20 + 23 ALA 18 ALA 21 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1573786577947 + VDW energy between peptide-group centers: -20.7414959560058 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73241 + 2 ALA 3 ALA 5 -0.87624 + 3 ALA 4 ALA 6 -1.30836 + 4 ALA 5 ALA 7 -0.85861 + 5 ALA 6 ALA 8 -1.23230 + 6 ALA 6 ALA 9 -0.38386 + 7 ALA 7 ALA 9 -1.08079 + 8 ALA 7 ALA 10 -0.31174 + 9 ALA 8 ALA 10 -0.93140 + 10 ALA 17 ALA 19 -1.33878 + 11 ALA 17 ALA 20 -0.44330 + 12 ALA 18 ALA 20 -1.02570 + 13 ALA 19 ALA 21 -0.58045 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73241 + 2 ALA 3 ALA 5 -0.87624 + 3 ALA 4 ALA 6 -1.30836 + 4 ALA 5 ALA 7 -0.85861 + 5 ALA 6 ALA 8 -1.23230 + 6 ALA 6 ALA 9 -0.38386 + 7 ALA 7 ALA 9 -1.08079 + 8 ALA 7 ALA 10 -0.31174 + 9 ALA 8 ALA 10 -0.93140 + 10 ALA 17 ALA 19 -1.33878 + 11 ALA 17 ALA 20 -0.44330 + 12 ALA 18 ALA 20 -1.02570 + 13 ALA 19 ALA 21 -0.58045 +Helix 1 5 11 + UNRES seq: + helix 6 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 15 ALA 19 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.6793737090049 + VDW energy between peptide-group centers: -20.4875816832203 + + Electrostatic contacts before pruning: + 1 ALA 4 ALA 6 -1.35826 + 2 ALA 4 ALA 7 -0.50274 + 3 ALA 5 ALA 7 -1.01933 + 4 ALA 5 ALA 8 -0.32638 + 5 ALA 6 ALA 8 -1.19933 + 6 ALA 6 ALA 9 -0.41291 + 7 ALA 7 ALA 9 -1.04490 + 8 ALA 8 ALA 10 -0.55722 + 9 ALA 16 ALA 18 -1.05366 + 10 ALA 16 ALA 19 -0.32964 + 11 ALA 17 ALA 19 -1.39054 + 12 ALA 17 ALA 20 -0.60376 + 13 ALA 18 ALA 20 -1.40655 + 14 ALA 19 ALA 21 -0.65300 + + Electrostatic contacts after pruning: + 1 ALA 4 ALA 6 -1.35826 + 2 ALA 4 ALA 7 -0.50274 + 3 ALA 5 ALA 7 -1.01933 + 4 ALA 5 ALA 8 -0.32638 + 5 ALA 6 ALA 8 -1.19933 + 6 ALA 6 ALA 9 -0.41291 + 7 ALA 7 ALA 9 -1.04490 + 8 ALA 8 ALA 10 -0.55722 + 9 ALA 16 ALA 18 -1.05366 + 10 ALA 16 ALA 19 -0.32964 + 11 ALA 17 ALA 19 -1.39054 + 12 ALA 17 ALA 20 -0.60376 + 13 ALA 18 ALA 20 -1.40655 + 14 ALA 19 ALA 21 -0.65300 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 4 ALA 18 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.4927752100127 + VDW energy between peptide-group centers: -22.9332294920336 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.76989 + 2 ALA 4 ALA 6 -1.71309 + 3 ALA 4 ALA 7 -1.00256 + 4 ALA 5 ALA 7 -1.30020 + 5 ALA 5 ALA 8 -0.74698 + 6 ALA 6 ALA 8 -1.39568 + 7 ALA 6 ALA 9 -0.53619 + 8 ALA 7 ALA 9 -1.07005 + 9 ALA 7 ALA 10 -0.35273 + 10 ALA 8 ALA 10 -0.95681 + 11 ALA 16 ALA 18 -0.97147 + 12 ALA 16 ALA 19 -0.46910 + 13 ALA 17 ALA 19 -1.56367 + 14 ALA 17 ALA 20 -0.38451 + 15 ALA 18 ALA 20 -0.79920 + 16 ALA 19 ALA 21 -1.10565 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.76989 + 2 ALA 4 ALA 6 -1.71309 + 3 ALA 4 ALA 7 -1.00256 + 4 ALA 5 ALA 7 -1.30020 + 5 ALA 5 ALA 8 -0.74698 + 6 ALA 6 ALA 8 -1.39568 + 7 ALA 6 ALA 9 -0.53619 + 8 ALA 7 ALA 9 -1.07005 + 9 ALA 7 ALA 10 -0.35273 + 10 ALA 8 ALA 10 -0.95681 + 11 ALA 16 ALA 18 -0.97147 + 12 ALA 16 ALA 19 -0.46910 + 13 ALA 17 ALA 19 -1.56367 + 14 ALA 17 ALA 20 -0.38451 + 15 ALA 18 ALA 20 -0.79920 + 16 ALA 19 ALA 21 -1.10565 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 16 ALA 20 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -20.0640611065322 + VDW energy between peptide-group centers: -21.4200763138174 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.88055 + 2 ALA 4 ALA 6 -1.39349 + 3 ALA 4 ALA 7 -0.81539 + 4 ALA 5 ALA 7 -1.77952 + 5 ALA 5 ALA 8 -0.88726 + 6 ALA 6 ALA 8 -1.25902 + 7 ALA 6 ALA 9 -0.49236 + 8 ALA 7 ALA 9 -1.33808 + 9 ALA 7 ALA 10 -0.77969 + 10 ALA 8 ALA 10 -1.55746 + 11 ALA 15 ALA 19 -0.46491 + 12 ALA 16 ALA 18 -1.06753 + 13 ALA 16 ALA 19 -0.57812 + 14 ALA 17 ALA 19 -1.14842 + 15 ALA 17 ALA 20 -0.39926 + 16 ALA 18 ALA 20 -0.93677 + 17 ALA 18 ALA 21 -0.41383 + 18 ALA 19 ALA 21 -1.29074 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.88055 + 2 ALA 4 ALA 6 -1.39349 + 3 ALA 4 ALA 7 -0.81539 + 4 ALA 5 ALA 7 -1.77952 + 5 ALA 5 ALA 8 -0.88726 + 6 ALA 6 ALA 8 -1.25902 + 7 ALA 6 ALA 9 -0.49236 + 8 ALA 7 ALA 9 -1.33808 + 9 ALA 7 ALA 10 -0.77969 + 10 ALA 8 ALA 10 -1.55746 + 11 ALA 15 ALA 19 -0.46491 + 12 ALA 16 ALA 18 -1.06753 + 13 ALA 16 ALA 19 -0.57812 + 14 ALA 17 ALA 19 -1.14842 + 15 ALA 17 ALA 20 -0.39926 + 16 ALA 18 ALA 20 -0.93677 + 17 ALA 18 ALA 21 -0.41383 + 18 ALA 19 ALA 21 -1.29074 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 19 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 16 ALA 20 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.6529500480331 + VDW energy between peptide-group centers: -24.3586195489580 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.50013 + 2 ALA 4 ALA 6 -0.99604 + 3 ALA 4 ALA 7 -0.43174 + 4 ALA 4 ALA 18 -0.44295 + 5 ALA 5 ALA 7 -1.15092 + 6 ALA 5 ALA 8 -0.59522 + 7 ALA 6 ALA 8 -1.18185 + 8 ALA 6 ALA 9 -0.39531 + 9 ALA 7 ALA 9 -1.00035 + 10 ALA 7 ALA 10 -0.55667 + 11 ALA 8 ALA 10 -1.65792 + 12 ALA 15 ALA 19 -0.73384 + 13 ALA 16 ALA 18 -1.31028 + 14 ALA 16 ALA 19 -0.75837 + 15 ALA 17 ALA 19 -1.17770 + 16 ALA 17 ALA 20 -0.57558 + 17 ALA 18 ALA 20 -1.43858 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.50013 + 2 ALA 4 ALA 6 -0.99604 + 3 ALA 4 ALA 7 -0.43174 + 4 ALA 4 ALA 18 -0.44295 + 5 ALA 5 ALA 7 -1.15092 + 6 ALA 5 ALA 8 -0.59522 + 7 ALA 6 ALA 8 -1.18185 + 8 ALA 6 ALA 9 -0.39531 + 9 ALA 7 ALA 9 -1.00035 + 10 ALA 7 ALA 10 -0.55667 + 11 ALA 8 ALA 10 -1.65792 + 12 ALA 15 ALA 19 -0.73384 + 13 ALA 16 ALA 18 -1.31028 + 14 ALA 16 ALA 19 -0.75837 + 15 ALA 17 ALA 19 -1.17770 + 16 ALA 17 ALA 20 -0.57558 + 17 ALA 18 ALA 20 -1.43858 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 4 ALA 18 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.8317514669295 + VDW energy between peptide-group centers: -20.3443159370292 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.78759 + 2 ALA 4 ALA 6 -1.30115 + 3 ALA 4 ALA 7 -0.85992 + 4 ALA 5 ALA 7 -1.69843 + 5 ALA 5 ALA 8 -0.85651 + 6 ALA 6 ALA 8 -1.46360 + 7 ALA 6 ALA 9 -0.49449 + 8 ALA 7 ALA 9 -1.34328 + 9 ALA 8 ALA 10 -0.81099 + 10 ALA 16 ALA 18 -0.82561 + 11 ALA 16 ALA 19 -0.30816 + 12 ALA 17 ALA 19 -1.21309 + 13 ALA 18 ALA 20 -0.68765 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.78759 + 2 ALA 4 ALA 6 -1.30115 + 3 ALA 4 ALA 7 -0.85992 + 4 ALA 5 ALA 7 -1.69843 + 5 ALA 5 ALA 8 -0.85651 + 6 ALA 6 ALA 8 -1.46360 + 7 ALA 6 ALA 9 -0.49449 + 8 ALA 7 ALA 9 -1.34328 + 9 ALA 8 ALA 10 -0.81099 + 10 ALA 16 ALA 18 -0.82561 + 11 ALA 16 ALA 19 -0.30816 + 12 ALA 17 ALA 19 -1.21309 + 13 ALA 18 ALA 20 -0.68765 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6973644413476 + VDW energy between peptide-group centers: -22.3876189000706 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67626 + 2 ALA 3 ALA 5 -0.92710 + 3 ALA 3 ALA 6 -0.42856 + 4 ALA 4 ALA 6 -1.36866 + 5 ALA 4 ALA 7 -0.77563 + 6 ALA 5 ALA 7 -1.24481 + 7 ALA 5 ALA 8 -0.41670 + 8 ALA 6 ALA 8 -0.85101 + 9 ALA 7 ALA 9 -0.95460 + 10 ALA 17 ALA 19 -1.08507 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67626 + 2 ALA 3 ALA 5 -0.92710 + 3 ALA 3 ALA 6 -0.42856 + 4 ALA 4 ALA 6 -1.36866 + 5 ALA 4 ALA 7 -0.77563 + 6 ALA 5 ALA 7 -1.24481 + 7 ALA 5 ALA 8 -0.41670 + 8 ALA 6 ALA 8 -0.85101 + 9 ALA 7 ALA 9 -0.95460 + 10 ALA 17 ALA 19 -1.08507 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3586798537046 + VDW energy between peptide-group centers: -17.8319625759056 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.85946 + 2 ALA 2 ALA 5 -0.42003 + 3 ALA 3 ALA 5 -1.27202 + 4 ALA 3 ALA 6 -0.55402 + 5 ALA 4 ALA 6 -1.14234 + 6 ALA 4 ALA 7 -0.53433 + 7 ALA 5 ALA 7 -1.60994 + 8 ALA 5 ALA 8 -0.74297 + 9 ALA 6 ALA 8 -1.40300 + 10 ALA 6 ALA 9 -0.50004 + 11 ALA 7 ALA 9 -1.16521 + 12 ALA 8 ALA 10 -0.70156 + 13 ALA 17 ALA 19 -1.99261 + 14 ALA 19 ALA 21 -0.58234 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.85946 + 2 ALA 2 ALA 5 -0.42003 + 3 ALA 3 ALA 5 -1.27202 + 4 ALA 3 ALA 6 -0.55402 + 5 ALA 4 ALA 6 -1.14234 + 6 ALA 4 ALA 7 -0.53433 + 7 ALA 5 ALA 7 -1.60994 + 8 ALA 5 ALA 8 -0.74297 + 9 ALA 6 ALA 8 -1.40300 + 10 ALA 6 ALA 9 -0.50004 + 11 ALA 7 ALA 9 -1.16521 + 12 ALA 8 ALA 10 -0.70156 + 13 ALA 17 ALA 19 -1.99261 + 14 ALA 19 ALA 21 -0.58234 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 7158.70 +Momenta zeroed out, time 7158.70 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 8 ALA 13 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8644868772055 + VDW energy between peptide-group centers: -21.8648940516399 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.85488 + 2 ALA 2 ALA 5 -0.54379 + 3 ALA 3 ALA 5 -1.72355 + 4 ALA 3 ALA 6 -0.51196 + 5 ALA 4 ALA 6 -0.80343 + 6 ALA 5 ALA 7 -1.18414 + 7 ALA 5 ALA 8 -0.66380 + 8 ALA 6 ALA 8 -1.38264 + 9 ALA 6 ALA 9 -0.75079 + 10 ALA 7 ALA 9 -1.13368 + 11 ALA 8 ALA 10 -0.64586 + 12 ALA 17 ALA 19 -0.70397 + 13 ALA 19 ALA 21 -0.75508 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.85488 + 2 ALA 2 ALA 5 -0.54379 + 3 ALA 3 ALA 5 -1.72355 + 4 ALA 3 ALA 6 -0.51196 + 5 ALA 4 ALA 6 -0.80343 + 6 ALA 5 ALA 7 -1.18414 + 7 ALA 5 ALA 8 -0.66380 + 8 ALA 6 ALA 8 -1.38264 + 9 ALA 6 ALA 9 -0.75079 + 10 ALA 7 ALA 9 -1.13368 + 11 ALA 8 ALA 10 -0.64586 + 12 ALA 17 ALA 19 -0.70397 + 13 ALA 19 ALA 21 -0.75508 +Helix 1 1 7 + UNRES seq: + helix 2 8 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 ALA 13 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 14 ALA 19 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5153963020897 + VDW energy between peptide-group centers: -22.4705285358123 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75294 + 2 ALA 2 ALA 5 -0.57267 + 3 ALA 3 ALA 5 -1.68680 + 4 ALA 3 ALA 6 -0.37645 + 5 ALA 4 ALA 6 -0.52817 + 6 ALA 5 ALA 7 -1.42486 + 7 ALA 5 ALA 8 -0.68280 + 8 ALA 6 ALA 8 -1.16012 + 9 ALA 6 ALA 9 -0.66629 + 10 ALA 7 ALA 9 -1.45820 + 11 ALA 8 ALA 10 -0.57805 + 12 ALA 16 ALA 18 -0.96864 + 13 ALA 18 ALA 20 -1.15009 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75294 + 2 ALA 2 ALA 5 -0.57267 + 3 ALA 3 ALA 5 -1.68680 + 4 ALA 3 ALA 6 -0.37645 + 5 ALA 4 ALA 6 -0.52817 + 6 ALA 5 ALA 7 -1.42486 + 7 ALA 5 ALA 8 -0.68280 + 8 ALA 6 ALA 8 -1.16012 + 9 ALA 6 ALA 9 -0.66629 + 10 ALA 7 ALA 9 -1.45820 + 11 ALA 8 ALA 10 -0.57805 + 12 ALA 16 ALA 18 -0.96864 + 13 ALA 18 ALA 20 -1.15009 +Helix 1 1 7 + UNRES seq: + helix 2 8 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.5641835932708 + VDW energy between peptide-group centers: -16.6187562137088 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73513 + 2 ALA 3 ALA 5 -1.15896 + 3 ALA 3 ALA 6 -0.51839 + 4 ALA 4 ALA 6 -1.75766 + 5 ALA 4 ALA 7 -0.97025 + 6 ALA 5 ALA 7 -1.81032 + 7 ALA 5 ALA 8 -0.93192 + 8 ALA 6 ALA 8 -1.57944 + 9 ALA 6 ALA 9 -0.73968 + 10 ALA 7 ALA 9 -1.40930 + 11 ALA 16 ALA 18 -0.69238 + 12 ALA 17 ALA 19 -1.20389 + 13 ALA 18 ALA 20 -0.66063 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73513 + 2 ALA 3 ALA 5 -1.15896 + 3 ALA 3 ALA 6 -0.51839 + 4 ALA 4 ALA 6 -1.75766 + 5 ALA 4 ALA 7 -0.97025 + 6 ALA 5 ALA 7 -1.81032 + 7 ALA 5 ALA 8 -0.93192 + 8 ALA 6 ALA 8 -1.57944 + 9 ALA 6 ALA 9 -0.73968 + 10 ALA 7 ALA 9 -1.40930 + 11 ALA 16 ALA 18 -0.69238 + 12 ALA 17 ALA 19 -1.20389 + 13 ALA 18 ALA 20 -0.66063 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 8 ALA 10 + 12 ALA 8 ALA 11 + 13 ALA 9 ALA 11 + 14 ALA 10 D 12 + 15 ALA 11 ALA 13 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 15 ALA 18 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8324444271993 + VDW energy between peptide-group centers: -19.6673382041741 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.74386 + 2 ALA 4 ALA 6 -1.26739 + 3 ALA 4 ALA 7 -0.58036 + 4 ALA 5 ALA 7 -1.15502 + 5 ALA 5 ALA 8 -0.33153 + 6 ALA 6 ALA 8 -0.77773 + 7 ALA 7 ALA 9 -0.68118 + 8 ALA 16 ALA 18 -0.61609 + 9 ALA 17 ALA 19 -1.10487 + 10 ALA 17 ALA 20 -0.55944 + 11 ALA 18 ALA 20 -1.67424 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.74386 + 2 ALA 4 ALA 6 -1.26739 + 3 ALA 4 ALA 7 -0.58036 + 4 ALA 5 ALA 7 -1.15502 + 5 ALA 5 ALA 8 -0.33153 + 6 ALA 6 ALA 8 -0.77773 + 7 ALA 7 ALA 9 -0.68118 + 8 ALA 16 ALA 18 -0.61609 + 9 ALA 17 ALA 19 -1.10487 + 10 ALA 17 ALA 20 -0.55944 + 11 ALA 18 ALA 20 -1.67424 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 15 ALA 19 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 17 ALA 21 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8178639064321 + VDW energy between peptide-group centers: -20.6402817173087 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.82132 + 2 ALA 4 ALA 6 -1.12672 + 3 ALA 4 ALA 7 -0.63572 + 4 ALA 5 ALA 7 -1.58844 + 5 ALA 5 ALA 8 -0.36985 + 6 ALA 6 ALA 8 -0.72966 + 7 ALA 7 ALA 9 -1.06205 + 8 ALA 16 ALA 18 -0.57135 + 9 ALA 17 ALA 19 -1.03984 + 10 ALA 17 ALA 20 -0.69166 + 11 ALA 18 ALA 20 -1.39436 + 12 ALA 18 ALA 21 -0.41911 + 13 ALA 19 ALA 21 -0.55102 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.82132 + 2 ALA 4 ALA 6 -1.12672 + 3 ALA 4 ALA 7 -0.63572 + 4 ALA 5 ALA 7 -1.58844 + 5 ALA 5 ALA 8 -0.36985 + 6 ALA 6 ALA 8 -0.72966 + 7 ALA 7 ALA 9 -1.06205 + 8 ALA 16 ALA 18 -0.57135 + 9 ALA 17 ALA 19 -1.03984 + 10 ALA 17 ALA 20 -0.69166 + 11 ALA 18 ALA 20 -1.39436 + 12 ALA 18 ALA 21 -0.41911 + 13 ALA 19 ALA 21 -0.55102 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 15 ALA 19 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.7233644758555 + VDW energy between peptide-group centers: -18.7080971615062 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.93879 + 2 ALA 4 ALA 6 -1.06564 + 3 ALA 4 ALA 7 -0.65144 + 4 ALA 5 ALA 7 -1.53471 + 5 ALA 5 ALA 8 -0.47878 + 6 ALA 6 ALA 8 -0.91453 + 7 ALA 7 ALA 9 -1.40008 + 8 ALA 8 ALA 10 -0.58881 + 9 ALA 16 ALA 18 -0.80199 + 10 ALA 16 ALA 19 -0.40175 + 11 ALA 17 ALA 19 -1.61377 + 12 ALA 17 ALA 20 -0.59169 + 13 ALA 18 ALA 20 -1.22649 + 14 ALA 18 ALA 21 -0.59977 + 15 ALA 19 ALA 21 -1.46397 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.93879 + 2 ALA 4 ALA 6 -1.06564 + 3 ALA 4 ALA 7 -0.65144 + 4 ALA 5 ALA 7 -1.53471 + 5 ALA 5 ALA 8 -0.47878 + 6 ALA 6 ALA 8 -0.91453 + 7 ALA 7 ALA 9 -1.40008 + 8 ALA 8 ALA 10 -0.58881 + 9 ALA 16 ALA 18 -0.80199 + 10 ALA 16 ALA 19 -0.40175 + 11 ALA 17 ALA 19 -1.61377 + 12 ALA 17 ALA 20 -0.59169 + 13 ALA 18 ALA 20 -1.22649 + 14 ALA 18 ALA 21 -0.59977 + 15 ALA 19 ALA 21 -1.46397 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 4 ALA 8 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8575700017760 + VDW energy between peptide-group centers: -20.9947593125848 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.70583 + 2 ALA 3 ALA 6 -0.33733 + 3 ALA 4 ALA 6 -1.47030 + 4 ALA 4 ALA 7 -0.58462 + 5 ALA 5 ALA 7 -1.23073 + 6 ALA 5 ALA 8 -0.59938 + 7 ALA 6 ALA 8 -1.35723 + 8 ALA 6 ALA 9 -0.46505 + 9 ALA 7 ALA 9 -0.92693 + 10 ALA 8 ALA 10 -1.20910 + 11 ALA 16 ALA 18 -0.80018 + 12 ALA 17 ALA 19 -1.26244 + 13 ALA 18 ALA 20 -0.62628 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.70583 + 2 ALA 3 ALA 6 -0.33733 + 3 ALA 4 ALA 6 -1.47030 + 4 ALA 4 ALA 7 -0.58462 + 5 ALA 5 ALA 7 -1.23073 + 6 ALA 5 ALA 8 -0.59938 + 7 ALA 6 ALA 8 -1.35723 + 8 ALA 6 ALA 9 -0.46505 + 9 ALA 7 ALA 9 -0.92693 + 10 ALA 8 ALA 10 -1.20910 + 11 ALA 16 ALA 18 -0.80018 + 12 ALA 17 ALA 19 -1.26244 + 13 ALA 18 ALA 20 -0.62628 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0038546756203 + VDW energy between peptide-group centers: -20.3364293128670 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.51010 + 2 ALA 3 ALA 6 -0.64419 + 3 ALA 4 ALA 6 -1.29052 + 4 ALA 4 ALA 7 -0.67812 + 5 ALA 5 ALA 7 -1.27927 + 6 ALA 5 ALA 8 -0.59102 + 7 ALA 6 ALA 8 -1.20462 + 8 ALA 6 ALA 9 -0.56624 + 9 ALA 7 ALA 9 -1.25803 + 10 ALA 8 ALA 10 -0.56561 + 11 ALA 17 ALA 19 -1.47744 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.51010 + 2 ALA 3 ALA 6 -0.64419 + 3 ALA 4 ALA 6 -1.29052 + 4 ALA 4 ALA 7 -0.67812 + 5 ALA 5 ALA 7 -1.27927 + 6 ALA 5 ALA 8 -0.59102 + 7 ALA 6 ALA 8 -1.20462 + 8 ALA 6 ALA 9 -0.56624 + 9 ALA 7 ALA 9 -1.25803 + 10 ALA 8 ALA 10 -0.56561 + 11 ALA 17 ALA 19 -1.47744 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2522718223568 + VDW energy between peptide-group centers: -22.1771210183227 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.06414 + 2 ALA 2 ALA 5 -0.45872 + 3 ALA 3 ALA 5 -1.37974 + 4 ALA 3 ALA 6 -0.72905 + 5 ALA 4 ALA 6 -1.42185 + 6 ALA 4 ALA 7 -0.58735 + 7 ALA 5 ALA 7 -1.13789 + 8 ALA 5 ALA 8 -0.46971 + 9 ALA 6 ALA 8 -1.09243 + 10 ALA 6 ALA 9 -0.48626 + 11 ALA 7 ALA 9 -1.09746 + 12 ALA 7 ALA 10 -0.32367 + 13 ALA 8 ALA 10 -0.73393 + 14 ALA 17 ALA 19 -1.03554 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.06414 + 2 ALA 2 ALA 5 -0.45872 + 3 ALA 3 ALA 5 -1.37974 + 4 ALA 3 ALA 6 -0.72905 + 5 ALA 4 ALA 6 -1.42185 + 6 ALA 4 ALA 7 -0.58735 + 7 ALA 5 ALA 7 -1.13789 + 8 ALA 5 ALA 8 -0.46971 + 9 ALA 6 ALA 8 -1.09243 + 10 ALA 6 ALA 9 -0.48626 + 11 ALA 7 ALA 9 -1.09746 + 12 ALA 7 ALA 10 -0.32367 + 13 ALA 8 ALA 10 -0.73393 + 14 ALA 17 ALA 19 -1.03554 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 11 ALA 13 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 14 ALA 19 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -20.0515200743489 + VDW energy between peptide-group centers: -20.1909598627628 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84910 + 2 ALA 2 ALA 5 -0.54340 + 3 ALA 3 ALA 5 -1.44913 + 4 ALA 3 ALA 6 -0.75747 + 5 ALA 4 ALA 6 -1.63053 + 6 ALA 4 ALA 7 -0.67143 + 7 ALA 5 ALA 7 -1.37358 + 8 ALA 5 ALA 8 -0.91672 + 9 ALA 6 ALA 8 -1.89096 + 10 ALA 6 ALA 9 -0.85726 + 11 ALA 7 ALA 9 -1.44532 + 12 ALA 7 ALA 10 -0.49678 + 13 ALA 8 ALA 10 -1.08624 + 14 ALA 14 ALA 18 -0.36770 + 15 ALA 15 ALA 17 -0.56194 + 16 ALA 15 ALA 18 -0.30867 + 17 ALA 17 ALA 19 -1.17027 + 18 ALA 17 ALA 20 -0.31570 + 19 ALA 18 ALA 20 -0.72021 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84910 + 2 ALA 2 ALA 5 -0.54340 + 3 ALA 3 ALA 5 -1.44913 + 4 ALA 3 ALA 6 -0.75747 + 5 ALA 4 ALA 6 -1.63053 + 6 ALA 4 ALA 7 -0.67143 + 7 ALA 5 ALA 7 -1.37358 + 8 ALA 5 ALA 8 -0.91672 + 9 ALA 6 ALA 8 -1.89096 + 10 ALA 6 ALA 9 -0.85726 + 11 ALA 7 ALA 9 -1.44532 + 12 ALA 7 ALA 10 -0.49678 + 13 ALA 8 ALA 10 -1.08624 + 14 ALA 14 ALA 18 -0.36770 + 15 ALA 15 ALA 17 -0.56194 + 16 ALA 17 ALA 19 -1.17027 + 17 ALA 17 ALA 20 -0.31570 + 18 ALA 18 ALA 20 -0.72021 +Helix 1 1 11 + UNRES seq: + helix 2 12 +Velocities reset to random values, time 7246.86 +Momenta zeroed out, time 7246.86 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 18 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 17 ALA 21 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.3109706046913 + VDW energy between peptide-group centers: -25.2063848838669 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54715 + 2 ALA 3 ALA 5 -1.12560 + 3 ALA 3 ALA 6 -0.39968 + 4 ALA 4 ALA 6 -0.88931 + 5 ALA 4 ALA 7 -0.47007 + 6 ALA 5 ALA 7 -1.33280 + 7 ALA 5 ALA 8 -0.68632 + 8 ALA 6 ALA 8 -1.19104 + 9 ALA 6 ALA 9 -0.71566 + 10 ALA 7 ALA 9 -1.53962 + 11 ALA 7 ALA 10 -0.33350 + 12 ALA 8 ALA 10 -0.80147 + 13 ALA 14 ALA 18 -0.57087 + 14 ALA 15 ALA 17 -0.63759 + 15 ALA 15 ALA 18 -0.38859 + 16 ALA 17 ALA 19 -1.58438 + 17 ALA 17 ALA 20 -0.80143 + 18 ALA 18 ALA 20 -1.23538 + 19 ALA 18 ALA 21 -0.40409 + 20 ALA 19 ALA 21 -0.98405 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54715 + 2 ALA 3 ALA 5 -1.12560 + 3 ALA 3 ALA 6 -0.39968 + 4 ALA 4 ALA 6 -0.88931 + 5 ALA 4 ALA 7 -0.47007 + 6 ALA 5 ALA 7 -1.33280 + 7 ALA 5 ALA 8 -0.68632 + 8 ALA 6 ALA 8 -1.19104 + 9 ALA 6 ALA 9 -0.71566 + 10 ALA 7 ALA 9 -1.53962 + 11 ALA 7 ALA 10 -0.33350 + 12 ALA 8 ALA 10 -0.80147 + 13 ALA 14 ALA 18 -0.57087 + 14 ALA 15 ALA 17 -0.63759 + 15 ALA 17 ALA 19 -1.58438 + 16 ALA 17 ALA 20 -0.80143 + 17 ALA 18 ALA 20 -1.23538 + 18 ALA 18 ALA 21 -0.40409 + 19 ALA 19 ALA 21 -0.98405 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9624548497237 + VDW energy between peptide-group centers: -22.6773774813881 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99851 + 2 ALA 3 ALA 6 -0.39349 + 3 ALA 4 ALA 6 -1.31119 + 4 ALA 4 ALA 7 -0.49098 + 5 ALA 5 ALA 7 -1.36032 + 6 ALA 5 ALA 8 -0.78067 + 7 ALA 6 ALA 8 -1.53179 + 8 ALA 6 ALA 9 -0.58923 + 9 ALA 7 ALA 9 -0.91858 + 10 ALA 14 ALA 18 -0.37721 + 11 ALA 15 ALA 17 -0.70182 + 12 ALA 15 ALA 18 -0.46715 + 13 ALA 17 ALA 19 -1.20464 + 14 ALA 18 ALA 20 -0.72975 + 15 ALA 19 ALA 21 -0.88889 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99851 + 2 ALA 3 ALA 6 -0.39349 + 3 ALA 4 ALA 6 -1.31119 + 4 ALA 4 ALA 7 -0.49098 + 5 ALA 5 ALA 7 -1.36032 + 6 ALA 5 ALA 8 -0.78067 + 7 ALA 6 ALA 8 -1.53179 + 8 ALA 6 ALA 9 -0.58923 + 9 ALA 7 ALA 9 -0.91858 + 10 ALA 14 ALA 18 -0.37721 + 11 ALA 15 ALA 17 -0.70182 + 12 ALA 15 ALA 18 -0.46715 + 13 ALA 17 ALA 19 -1.20464 + 14 ALA 18 ALA 20 -0.72975 + 15 ALA 19 ALA 21 -0.88889 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5084219483302 + VDW energy between peptide-group centers: -22.1854011328504 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.07875 + 2 ALA 3 ALA 5 -1.14416 + 3 ALA 3 ALA 6 -0.43082 + 4 ALA 4 ALA 6 -1.04536 + 5 ALA 4 ALA 7 -0.30686 + 6 ALA 5 ALA 7 -0.96939 + 7 ALA 5 ALA 8 -0.36782 + 8 ALA 6 ALA 8 -1.51745 + 9 ALA 7 ALA 9 -0.78046 + 10 ALA 14 ALA 18 -0.41982 + 11 ALA 15 ALA 17 -0.61093 + 12 ALA 15 ALA 18 -0.32111 + 13 ALA 17 ALA 19 -1.21307 + 14 ALA 18 ALA 20 -0.63010 + 15 ALA 19 ALA 21 -0.63803 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.07875 + 2 ALA 3 ALA 5 -1.14416 + 3 ALA 3 ALA 6 -0.43082 + 4 ALA 4 ALA 6 -1.04536 + 5 ALA 4 ALA 7 -0.30686 + 6 ALA 5 ALA 7 -0.96939 + 7 ALA 5 ALA 8 -0.36782 + 8 ALA 6 ALA 8 -1.51745 + 9 ALA 7 ALA 9 -0.78046 + 10 ALA 14 ALA 18 -0.41982 + 11 ALA 15 ALA 17 -0.61093 + 12 ALA 17 ALA 19 -1.21307 + 13 ALA 18 ALA 20 -0.63010 + 14 ALA 19 ALA 21 -0.63803 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.5952343262666 + VDW energy between peptide-group centers: -20.0687657515788 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72480 + 2 ALA 2 ALA 5 -0.35753 + 3 ALA 3 ALA 5 -1.55552 + 4 ALA 3 ALA 6 -0.76741 + 5 ALA 4 ALA 6 -1.45925 + 6 ALA 4 ALA 7 -0.79157 + 7 ALA 5 ALA 7 -1.77073 + 8 ALA 5 ALA 8 -0.39996 + 9 ALA 6 ALA 8 -1.07272 + 10 ALA 7 ALA 9 -0.99346 + 11 ALA 14 ALA 18 -0.46428 + 12 ALA 15 ALA 17 -0.73589 + 13 ALA 15 ALA 18 -0.33479 + 14 ALA 17 ALA 19 -1.14619 + 15 ALA 18 ALA 20 -0.70712 + 16 ALA 19 ALA 21 -0.50458 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72480 + 2 ALA 2 ALA 5 -0.35753 + 3 ALA 3 ALA 5 -1.55552 + 4 ALA 3 ALA 6 -0.76741 + 5 ALA 4 ALA 6 -1.45925 + 6 ALA 4 ALA 7 -0.79157 + 7 ALA 5 ALA 7 -1.77073 + 8 ALA 5 ALA 8 -0.39996 + 9 ALA 6 ALA 8 -1.07272 + 10 ALA 7 ALA 9 -0.99346 + 11 ALA 14 ALA 18 -0.46428 + 12 ALA 15 ALA 17 -0.73589 + 13 ALA 17 ALA 19 -1.14619 + 14 ALA 18 ALA 20 -0.70712 + 15 ALA 19 ALA 21 -0.50458 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.8703842591312 + VDW energy between peptide-group centers: -23.9984120736834 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67813 + 2 ALA 3 ALA 5 -0.98536 + 3 ALA 3 ALA 6 -0.55160 + 4 ALA 4 ALA 6 -1.53191 + 5 ALA 4 ALA 7 -0.60142 + 6 ALA 5 ALA 7 -0.97612 + 7 ALA 5 ALA 8 -0.44491 + 8 ALA 6 ALA 8 -1.34041 + 9 ALA 7 ALA 9 -0.63023 + 10 ALA 8 ALA 10 -0.78209 + 11 ALA 14 ALA 17 -0.33674 + 12 ALA 14 ALA 18 -0.77288 + 13 ALA 15 ALA 17 -0.94275 + 14 ALA 15 ALA 18 -0.35359 + 15 ALA 17 ALA 19 -1.31110 + 16 ALA 17 ALA 20 -0.33015 + 17 ALA 18 ALA 20 -0.68351 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67813 + 2 ALA 3 ALA 5 -0.98536 + 3 ALA 3 ALA 6 -0.55160 + 4 ALA 4 ALA 6 -1.53191 + 5 ALA 4 ALA 7 -0.60142 + 6 ALA 5 ALA 7 -0.97612 + 7 ALA 5 ALA 8 -0.44491 + 8 ALA 6 ALA 8 -1.34041 + 9 ALA 7 ALA 9 -0.63023 + 10 ALA 8 ALA 10 -0.78209 + 11 ALA 14 ALA 18 -0.77288 + 12 ALA 15 ALA 17 -0.94275 + 13 ALA 17 ALA 19 -1.31110 + 14 ALA 17 ALA 20 -0.33015 + 15 ALA 18 ALA 20 -0.68351 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4362147790244 + VDW energy between peptide-group centers: -22.7970675765886 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.13116 + 2 ALA 3 ALA 6 -0.33432 + 3 ALA 4 ALA 6 -0.80032 + 4 ALA 4 ALA 7 -0.48013 + 5 ALA 5 ALA 7 -1.26872 + 6 ALA 5 ALA 8 -0.65141 + 7 ALA 6 ALA 8 -1.04380 + 8 ALA 6 ALA 9 -0.54207 + 9 ALA 7 ALA 9 -1.38923 + 10 ALA 7 ALA 10 -0.59206 + 11 ALA 8 ALA 10 -1.37593 + 12 ALA 14 ALA 18 -0.33700 + 13 ALA 15 ALA 17 -0.84877 + 14 ALA 15 ALA 18 -0.51026 + 15 ALA 17 ALA 19 -1.56862 + 16 ALA 17 ALA 20 -0.67315 + 17 ALA 18 ALA 20 -1.11535 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.13116 + 2 ALA 3 ALA 6 -0.33432 + 3 ALA 4 ALA 6 -0.80032 + 4 ALA 4 ALA 7 -0.48013 + 5 ALA 5 ALA 7 -1.26872 + 6 ALA 5 ALA 8 -0.65141 + 7 ALA 6 ALA 8 -1.04380 + 8 ALA 6 ALA 9 -0.54207 + 9 ALA 7 ALA 9 -1.38923 + 10 ALA 7 ALA 10 -0.59206 + 11 ALA 8 ALA 10 -1.37593 + 12 ALA 14 ALA 18 -0.33700 + 13 ALA 15 ALA 17 -0.84877 + 14 ALA 15 ALA 18 -0.51026 + 15 ALA 17 ALA 19 -1.56862 + 16 ALA 17 ALA 20 -0.67315 + 17 ALA 18 ALA 20 -1.11535 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 6 ALA 10 + 12 ALA 6 ALA 11 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 7 D 12 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.3285647486705 + VDW energy between peptide-group centers: -20.9995054329931 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.82105 + 2 ALA 3 ALA 6 -0.30081 + 3 ALA 4 ALA 6 -1.14721 + 4 ALA 4 ALA 7 -0.41387 + 5 ALA 5 ALA 7 -0.96668 + 6 ALA 5 ALA 8 -0.55760 + 7 ALA 6 ALA 8 -1.85628 + 8 ALA 6 ALA 9 -0.92863 + 9 ALA 7 ALA 9 -1.29267 + 10 ALA 7 ALA 10 -0.55379 + 11 ALA 8 ALA 10 -1.12311 + 12 ALA 14 ALA 18 -0.40947 + 13 ALA 15 ALA 17 -0.55115 + 14 ALA 15 ALA 18 -0.36631 + 15 ALA 17 ALA 19 -1.59779 + 16 ALA 17 ALA 20 -0.84525 + 17 ALA 18 ALA 20 -1.35051 + 18 ALA 19 ALA 21 -0.64599 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.82105 + 2 ALA 3 ALA 6 -0.30081 + 3 ALA 4 ALA 6 -1.14721 + 4 ALA 4 ALA 7 -0.41387 + 5 ALA 5 ALA 7 -0.96668 + 6 ALA 5 ALA 8 -0.55760 + 7 ALA 6 ALA 8 -1.85628 + 8 ALA 6 ALA 9 -0.92863 + 9 ALA 7 ALA 9 -1.29267 + 10 ALA 7 ALA 10 -0.55379 + 11 ALA 8 ALA 10 -1.12311 + 12 ALA 14 ALA 18 -0.40947 + 13 ALA 15 ALA 17 -0.55115 + 14 ALA 17 ALA 19 -1.59779 + 15 ALA 17 ALA 20 -0.84525 + 16 ALA 18 ALA 20 -1.35051 + 17 ALA 19 ALA 21 -0.64599 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 7 ALA 11 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 14 ALA 16 + 17 ALA 14 ALA 17 + 18 ALA 14 ALA 18 + 19 ALA 14 ALA 19 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9379527129801 + VDW energy between peptide-group centers: -21.4532119721745 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05609 + 2 ALA 3 ALA 6 -0.54340 + 3 ALA 4 ALA 6 -1.53666 + 4 ALA 4 ALA 7 -0.50263 + 5 ALA 5 ALA 7 -0.95158 + 6 ALA 6 ALA 8 -0.83983 + 7 ALA 6 ALA 9 -0.35023 + 8 ALA 7 ALA 9 -1.31658 + 9 ALA 7 ALA 10 -0.47752 + 10 ALA 8 ALA 10 -1.26053 + 11 ALA 14 ALA 18 -0.30294 + 12 ALA 15 ALA 17 -0.62189 + 13 ALA 15 ALA 18 -0.35853 + 14 ALA 17 ALA 19 -1.38884 + 15 ALA 17 ALA 20 -0.67189 + 16 ALA 18 ALA 20 -1.27643 + 17 ALA 19 ALA 21 -0.91404 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05609 + 2 ALA 3 ALA 6 -0.54340 + 3 ALA 4 ALA 6 -1.53666 + 4 ALA 4 ALA 7 -0.50263 + 5 ALA 5 ALA 7 -0.95158 + 6 ALA 6 ALA 8 -0.83983 + 7 ALA 6 ALA 9 -0.35023 + 8 ALA 7 ALA 9 -1.31658 + 9 ALA 7 ALA 10 -0.47752 + 10 ALA 8 ALA 10 -1.26053 + 11 ALA 14 ALA 18 -0.30294 + 12 ALA 15 ALA 17 -0.62189 + 13 ALA 15 ALA 18 -0.35853 + 14 ALA 17 ALA 19 -1.38884 + 15 ALA 17 ALA 20 -0.67189 + 16 ALA 18 ALA 20 -1.27643 + 17 ALA 19 ALA 21 -0.91404 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8684669914485 + VDW energy between peptide-group centers: -22.8078195547528 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.69294 + 2 ALA 3 ALA 5 -1.27493 + 3 ALA 3 ALA 6 -0.85407 + 4 ALA 4 ALA 6 -1.37988 + 5 ALA 4 ALA 7 -0.81958 + 6 ALA 5 ALA 7 -1.39670 + 7 ALA 6 ALA 8 -0.62858 + 8 ALA 7 ALA 9 -0.86745 + 9 ALA 7 ALA 10 -0.30530 + 10 ALA 8 ALA 10 -1.11415 + 11 ALA 15 ALA 18 -0.43991 + 12 ALA 16 ALA 18 -0.58405 + 13 ALA 17 ALA 19 -1.12063 + 14 ALA 17 ALA 20 -0.39670 + 15 ALA 18 ALA 20 -0.88737 + 16 ALA 18 ALA 21 -0.35748 + 17 ALA 19 ALA 21 -1.17512 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.69294 + 2 ALA 3 ALA 5 -1.27493 + 3 ALA 3 ALA 6 -0.85407 + 4 ALA 4 ALA 6 -1.37988 + 5 ALA 4 ALA 7 -0.81958 + 6 ALA 5 ALA 7 -1.39670 + 7 ALA 6 ALA 8 -0.62858 + 8 ALA 7 ALA 9 -0.86745 + 9 ALA 7 ALA 10 -0.30530 + 10 ALA 8 ALA 10 -1.11415 + 11 ALA 15 ALA 18 -0.43991 + 12 ALA 16 ALA 18 -0.58405 + 13 ALA 17 ALA 19 -1.12063 + 14 ALA 17 ALA 20 -0.39670 + 15 ALA 18 ALA 20 -0.88737 + 16 ALA 18 ALA 21 -0.35748 + 17 ALA 19 ALA 21 -1.17512 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.8035746138595 + VDW energy between peptide-group centers: -22.1850322654506 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70963 + 2 ALA 3 ALA 5 -1.12212 + 3 ALA 3 ALA 6 -0.44783 + 4 ALA 4 ALA 6 -1.27844 + 5 ALA 4 ALA 7 -0.65106 + 6 ALA 5 ALA 7 -1.30396 + 7 ALA 6 ALA 8 -0.69066 + 8 ALA 7 ALA 9 -0.86537 + 9 ALA 8 ALA 10 -0.85634 + 10 ALA 14 ALA 18 -0.34422 + 11 ALA 15 ALA 17 -0.51266 + 12 ALA 15 ALA 18 -0.32428 + 13 ALA 17 ALA 19 -1.61259 + 14 ALA 17 ALA 20 -0.49590 + 15 ALA 18 ALA 20 -0.95579 + 16 ALA 19 ALA 21 -0.88842 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70963 + 2 ALA 3 ALA 5 -1.12212 + 3 ALA 3 ALA 6 -0.44783 + 4 ALA 4 ALA 6 -1.27844 + 5 ALA 4 ALA 7 -0.65106 + 6 ALA 5 ALA 7 -1.30396 + 7 ALA 6 ALA 8 -0.69066 + 8 ALA 7 ALA 9 -0.86537 + 9 ALA 8 ALA 10 -0.85634 + 10 ALA 14 ALA 18 -0.34422 + 11 ALA 15 ALA 17 -0.51266 + 12 ALA 17 ALA 19 -1.61259 + 13 ALA 17 ALA 20 -0.49590 + 14 ALA 18 ALA 20 -0.95579 + 15 ALA 19 ALA 21 -0.88842 +Helix 1 2 8 + UNRES seq: + helix 3 9 +Velocities reset to random values, time 7332.37 +Momenta zeroed out, time 7332.37 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 7 ALA 11 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4003736003545 + VDW energy between peptide-group centers: -23.4024587258600 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99480 + 2 ALA 4 ALA 6 -0.86239 + 3 ALA 4 ALA 7 -0.32096 + 4 ALA 5 ALA 7 -1.14781 + 5 ALA 5 ALA 8 -0.56700 + 6 ALA 6 ALA 8 -1.23665 + 7 ALA 6 ALA 9 -0.40891 + 8 ALA 7 ALA 9 -1.06792 + 9 ALA 8 ALA 10 -0.88722 + 10 ALA 14 ALA 18 -0.43721 + 11 ALA 15 ALA 17 -0.69126 + 12 ALA 15 ALA 18 -0.33369 + 13 ALA 17 ALA 19 -1.22309 + 14 ALA 17 ALA 20 -0.31563 + 15 ALA 18 ALA 20 -0.78756 + 16 ALA 19 ALA 21 -0.54349 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99480 + 2 ALA 4 ALA 6 -0.86239 + 3 ALA 4 ALA 7 -0.32096 + 4 ALA 5 ALA 7 -1.14781 + 5 ALA 5 ALA 8 -0.56700 + 6 ALA 6 ALA 8 -1.23665 + 7 ALA 6 ALA 9 -0.40891 + 8 ALA 7 ALA 9 -1.06792 + 9 ALA 8 ALA 10 -0.88722 + 10 ALA 14 ALA 18 -0.43721 + 11 ALA 15 ALA 17 -0.69126 + 12 ALA 17 ALA 19 -1.22309 + 13 ALA 17 ALA 20 -0.31563 + 14 ALA 18 ALA 20 -0.78756 + 15 ALA 19 ALA 21 -0.54349 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7372470994815 + VDW energy between peptide-group centers: -22.7207170824868 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16951 + 2 ALA 4 ALA 6 -0.76694 + 3 ALA 5 ALA 7 -1.07851 + 4 ALA 5 ALA 8 -0.52062 + 5 ALA 6 ALA 8 -1.11113 + 6 ALA 6 ALA 9 -0.44729 + 7 ALA 7 ALA 9 -1.07735 + 8 ALA 14 ALA 18 -0.49970 + 9 ALA 15 ALA 17 -0.50651 + 10 ALA 15 ALA 18 -0.40966 + 11 ALA 16 ALA 18 -0.50802 + 12 ALA 17 ALA 19 -1.61890 + 13 ALA 17 ALA 20 -0.32495 + 14 ALA 18 ALA 20 -0.67389 + 15 ALA 19 ALA 21 -1.08185 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16951 + 2 ALA 4 ALA 6 -0.76694 + 3 ALA 5 ALA 7 -1.07851 + 4 ALA 5 ALA 8 -0.52062 + 5 ALA 6 ALA 8 -1.11113 + 6 ALA 6 ALA 9 -0.44729 + 7 ALA 7 ALA 9 -1.07735 + 8 ALA 14 ALA 18 -0.49970 + 9 ALA 15 ALA 17 -0.50651 + 10 ALA 16 ALA 18 -0.50802 + 11 ALA 17 ALA 19 -1.61890 + 12 ALA 17 ALA 20 -0.32495 + 13 ALA 18 ALA 20 -0.67389 + 14 ALA 19 ALA 21 -1.08185 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 6 ALA 8 + 9 ALA 6 ALA 9 + 10 ALA 7 ALA 9 + 11 ALA 7 ALA 10 + 12 ALA 7 ALA 11 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4124399436984 + VDW energy between peptide-group centers: -22.2221342562138 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.99738 + 2 ALA 4 ALA 6 -0.98731 + 3 ALA 5 ALA 7 -1.03282 + 4 ALA 5 ALA 8 -0.39336 + 5 ALA 6 ALA 8 -1.08361 + 6 ALA 6 ALA 9 -0.35487 + 7 ALA 7 ALA 9 -0.90961 + 8 ALA 8 ALA 10 -0.89606 + 9 ALA 15 ALA 18 -0.54655 + 10 ALA 16 ALA 18 -0.73006 + 11 ALA 17 ALA 19 -1.45791 + 12 ALA 17 ALA 20 -0.31656 + 13 ALA 18 ALA 20 -0.75076 + 14 ALA 19 ALA 21 -0.91830 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.99738 + 2 ALA 4 ALA 6 -0.98731 + 3 ALA 5 ALA 7 -1.03282 + 4 ALA 5 ALA 8 -0.39336 + 5 ALA 6 ALA 8 -1.08361 + 6 ALA 6 ALA 9 -0.35487 + 7 ALA 7 ALA 9 -0.90961 + 8 ALA 8 ALA 10 -0.89606 + 9 ALA 15 ALA 18 -0.54655 + 10 ALA 16 ALA 18 -0.73006 + 11 ALA 17 ALA 19 -1.45791 + 12 ALA 17 ALA 20 -0.31656 + 13 ALA 18 ALA 20 -0.75076 + 14 ALA 19 ALA 21 -0.91830 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8180758492860 + VDW energy between peptide-group centers: -22.9847522286248 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.11229 + 2 ALA 3 ALA 6 -0.48055 + 3 ALA 4 ALA 6 -1.14311 + 4 ALA 4 ALA 7 -0.61299 + 5 ALA 5 ALA 7 -1.16676 + 6 ALA 5 ALA 8 -0.40303 + 7 ALA 6 ALA 8 -0.94738 + 8 ALA 6 ALA 9 -0.32319 + 9 ALA 7 ALA 9 -1.14338 + 10 ALA 8 ALA 10 -0.85706 + 11 ALA 15 ALA 17 -0.53913 + 12 ALA 15 ALA 18 -0.33600 + 13 ALA 17 ALA 19 -0.97038 + 14 ALA 18 ALA 20 -0.76326 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.11229 + 2 ALA 3 ALA 6 -0.48055 + 3 ALA 4 ALA 6 -1.14311 + 4 ALA 4 ALA 7 -0.61299 + 5 ALA 5 ALA 7 -1.16676 + 6 ALA 5 ALA 8 -0.40303 + 7 ALA 6 ALA 8 -0.94738 + 8 ALA 6 ALA 9 -0.32319 + 9 ALA 7 ALA 9 -1.14338 + 10 ALA 8 ALA 10 -0.85706 + 11 ALA 15 ALA 17 -0.53913 + 12 ALA 15 ALA 18 -0.33600 + 13 ALA 17 ALA 19 -0.97038 + 14 ALA 18 ALA 20 -0.76326 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.2674027476974 + VDW energy between peptide-group centers: -21.1908189607139 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53762 + 2 ALA 3 ALA 5 -1.26551 + 3 ALA 3 ALA 6 -0.91510 + 4 ALA 4 ALA 6 -1.70581 + 5 ALA 4 ALA 7 -0.69204 + 6 ALA 5 ALA 7 -0.98218 + 7 ALA 5 ALA 8 -0.50833 + 8 ALA 6 ALA 8 -1.45887 + 9 ALA 6 ALA 9 -0.52227 + 10 ALA 7 ALA 9 -1.11706 + 11 ALA 7 ALA 10 -0.52638 + 12 ALA 8 ALA 10 -1.37705 + 13 ALA 15 ALA 17 -0.56142 + 14 ALA 17 ALA 19 -1.53098 + 15 ALA 17 ALA 20 -0.66680 + 16 ALA 18 ALA 20 -0.94278 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53762 + 2 ALA 3 ALA 5 -1.26551 + 3 ALA 3 ALA 6 -0.91510 + 4 ALA 4 ALA 6 -1.70581 + 5 ALA 4 ALA 7 -0.69204 + 6 ALA 5 ALA 7 -0.98218 + 7 ALA 5 ALA 8 -0.50833 + 8 ALA 6 ALA 8 -1.45887 + 9 ALA 6 ALA 9 -0.52227 + 10 ALA 7 ALA 9 -1.11706 + 11 ALA 7 ALA 10 -0.52638 + 12 ALA 8 ALA 10 -1.37705 + 13 ALA 15 ALA 17 -0.56142 + 14 ALA 17 ALA 19 -1.53098 + 15 ALA 17 ALA 20 -0.66680 + 16 ALA 18 ALA 20 -0.94278 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 14 ALA 19 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0281759453483 + VDW energy between peptide-group centers: -25.4977912052202 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64768 + 2 ALA 3 ALA 5 -1.27290 + 3 ALA 3 ALA 6 -0.49624 + 4 ALA 4 ALA 6 -1.06682 + 5 ALA 4 ALA 7 -0.35094 + 6 ALA 5 ALA 7 -1.01037 + 7 ALA 5 ALA 8 -0.60237 + 8 ALA 6 ALA 8 -1.52112 + 9 ALA 6 ALA 9 -0.72508 + 10 ALA 7 ALA 9 -1.10777 + 11 ALA 7 ALA 10 -0.51230 + 12 ALA 8 ALA 10 -1.06619 + 13 ALA 14 ALA 18 -0.51442 + 14 ALA 15 ALA 17 -0.73197 + 15 ALA 15 ALA 18 -0.46508 + 16 ALA 17 ALA 19 -1.15416 + 17 ALA 17 ALA 20 -0.60165 + 18 ALA 18 ALA 20 -1.20457 + 19 ALA 19 ALA 21 -0.54590 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64768 + 2 ALA 3 ALA 5 -1.27290 + 3 ALA 3 ALA 6 -0.49624 + 4 ALA 4 ALA 6 -1.06682 + 5 ALA 4 ALA 7 -0.35094 + 6 ALA 5 ALA 7 -1.01037 + 7 ALA 5 ALA 8 -0.60237 + 8 ALA 6 ALA 8 -1.52112 + 9 ALA 6 ALA 9 -0.72508 + 10 ALA 7 ALA 9 -1.10777 + 11 ALA 7 ALA 10 -0.51230 + 12 ALA 8 ALA 10 -1.06619 + 13 ALA 14 ALA 18 -0.51442 + 14 ALA 15 ALA 17 -0.73197 + 15 ALA 17 ALA 19 -1.15416 + 16 ALA 17 ALA 20 -0.60165 + 17 ALA 18 ALA 20 -1.20457 + 18 ALA 19 ALA 21 -0.54590 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 8 ALA 13 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 10 D 12 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 17 + 25 ALA 14 ALA 18 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4677120674200 + VDW energy between peptide-group centers: -23.6753695257325 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.18463 + 2 ALA 3 ALA 6 -0.62077 + 3 ALA 4 ALA 6 -1.33180 + 4 ALA 4 ALA 7 -0.63327 + 5 ALA 5 ALA 7 -1.27691 + 6 ALA 5 ALA 8 -0.75491 + 7 ALA 6 ALA 8 -1.44577 + 8 ALA 6 ALA 9 -0.61959 + 9 ALA 7 ALA 9 -1.12763 + 10 ALA 8 ALA 10 -0.51631 + 11 ALA 15 ALA 17 -0.88443 + 12 ALA 15 ALA 18 -0.30637 + 13 ALA 17 ALA 19 -1.32782 + 14 ALA 18 ALA 20 -0.64114 + 15 ALA 19 ALA 21 -1.20765 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.18463 + 2 ALA 3 ALA 6 -0.62077 + 3 ALA 4 ALA 6 -1.33180 + 4 ALA 4 ALA 7 -0.63327 + 5 ALA 5 ALA 7 -1.27691 + 6 ALA 5 ALA 8 -0.75491 + 7 ALA 6 ALA 8 -1.44577 + 8 ALA 6 ALA 9 -0.61959 + 9 ALA 7 ALA 9 -1.12763 + 10 ALA 8 ALA 10 -0.51631 + 11 ALA 15 ALA 17 -0.88443 + 12 ALA 15 ALA 18 -0.30637 + 13 ALA 17 ALA 19 -1.32782 + 14 ALA 18 ALA 20 -0.64114 + 15 ALA 19 ALA 21 -1.20765 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 D 12 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 17 ALA 21 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.5415166822855 + VDW energy between peptide-group centers: -26.3511816923512 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.68638 + 2 ALA 3 ALA 5 -1.09761 + 3 ALA 3 ALA 6 -0.50758 + 4 ALA 4 ALA 6 -1.31495 + 5 ALA 4 ALA 7 -0.74741 + 6 ALA 5 ALA 7 -1.50148 + 7 ALA 5 ALA 8 -0.54451 + 8 ALA 6 ALA 8 -1.09349 + 9 ALA 6 ALA 9 -0.38271 + 10 ALA 7 ALA 9 -1.07764 + 11 ALA 8 ALA 13 -0.49776 + 12 ALA 14 ALA 18 -0.31021 + 13 ALA 15 ALA 17 -0.50424 + 14 ALA 15 ALA 18 -0.56629 + 15 ALA 16 ALA 18 -0.71011 + 16 ALA 17 ALA 19 -1.07299 + 17 ALA 17 ALA 20 -0.39353 + 18 ALA 18 ALA 20 -0.81266 + 19 ALA 18 ALA 21 -0.44125 + 20 ALA 19 ALA 21 -1.10016 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.68638 + 2 ALA 3 ALA 5 -1.09761 + 3 ALA 3 ALA 6 -0.50758 + 4 ALA 4 ALA 6 -1.31495 + 5 ALA 4 ALA 7 -0.74741 + 6 ALA 5 ALA 7 -1.50148 + 7 ALA 5 ALA 8 -0.54451 + 8 ALA 6 ALA 8 -1.09349 + 9 ALA 6 ALA 9 -0.38271 + 10 ALA 7 ALA 9 -1.07764 + 11 ALA 8 ALA 13 -0.49776 + 12 ALA 15 ALA 17 -0.50424 + 13 ALA 15 ALA 18 -0.56629 + 14 ALA 16 ALA 18 -0.71011 + 15 ALA 17 ALA 19 -1.07299 + 16 ALA 17 ALA 20 -0.39353 + 17 ALA 18 ALA 20 -0.81266 + 18 ALA 18 ALA 21 -0.44125 + 19 ALA 19 ALA 21 -1.10016 +Helix 1 2 9 +Helix 2 16 22 + UNRES seq: + helix 3 10 + helix 17 23 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 8 ALA 13 + 17 ALA 8 ALA 14 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 9 ALA 13 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 13 ALA 18 + 26 ALA 14 ALA 16 + 27 ALA 14 ALA 17 + 28 ALA 14 ALA 18 + 29 ALA 14 ALA 19 + 30 ALA 15 ALA 17 + 31 ALA 15 ALA 18 + 32 ALA 15 ALA 19 + 33 ALA 16 ALA 18 + 34 ALA 16 ALA 19 + 35 ALA 17 ALA 19 + 36 ALA 17 ALA 20 + 37 ALA 17 ALA 21 + 38 ALA 18 ALA 20 + 39 ALA 18 ALA 21 + 40 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.2962880365351 + VDW energy between peptide-group centers: -25.0537984198274 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88492 + 2 ALA 2 ALA 5 -0.35031 + 3 ALA 3 ALA 5 -1.46417 + 4 ALA 3 ALA 6 -0.71145 + 5 ALA 4 ALA 6 -1.34745 + 6 ALA 4 ALA 7 -0.48449 + 7 ALA 5 ALA 7 -0.99993 + 8 ALA 5 ALA 8 -0.40875 + 9 ALA 6 ALA 8 -1.34051 + 10 ALA 7 ALA 9 -0.70526 + 11 ALA 14 ALA 18 -0.33733 + 12 ALA 15 ALA 18 -0.41179 + 13 ALA 16 ALA 18 -0.69450 + 14 ALA 17 ALA 19 -1.52879 + 15 ALA 17 ALA 20 -0.79253 + 16 ALA 18 ALA 20 -1.06179 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88492 + 2 ALA 2 ALA 5 -0.35031 + 3 ALA 3 ALA 5 -1.46417 + 4 ALA 3 ALA 6 -0.71145 + 5 ALA 4 ALA 6 -1.34745 + 6 ALA 4 ALA 7 -0.48449 + 7 ALA 5 ALA 7 -0.99993 + 8 ALA 5 ALA 8 -0.40875 + 9 ALA 6 ALA 8 -1.34051 + 10 ALA 7 ALA 9 -0.70526 + 11 ALA 15 ALA 18 -0.41179 + 12 ALA 16 ALA 18 -0.69450 + 13 ALA 17 ALA 19 -1.52879 + 14 ALA 17 ALA 20 -0.79253 + 15 ALA 18 ALA 20 -1.06179 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 14 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 18 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8959318764699 + VDW energy between peptide-group centers: -24.6044693573172 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55094 + 2 ALA 3 ALA 5 -1.46492 + 3 ALA 3 ALA 6 -0.48659 + 4 ALA 4 ALA 6 -0.90670 + 5 ALA 4 ALA 7 -0.40089 + 6 ALA 5 ALA 7 -1.15632 + 7 ALA 5 ALA 8 -0.66896 + 8 ALA 6 ALA 8 -1.24057 + 9 ALA 7 ALA 9 -0.60756 + 10 ALA 8 ALA 14 -0.32259 + 11 ALA 14 ALA 16 -0.57086 + 12 ALA 14 ALA 17 -0.39720 + 13 ALA 17 ALA 19 -1.57391 + 14 ALA 17 ALA 20 -0.33084 + 15 ALA 18 ALA 20 -0.73665 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55094 + 2 ALA 3 ALA 5 -1.46492 + 3 ALA 3 ALA 6 -0.48659 + 4 ALA 4 ALA 6 -0.90670 + 5 ALA 4 ALA 7 -0.40089 + 6 ALA 5 ALA 7 -1.15632 + 7 ALA 5 ALA 8 -0.66896 + 8 ALA 6 ALA 8 -1.24057 + 9 ALA 7 ALA 9 -0.60756 + 10 ALA 8 ALA 14 -0.32259 + 11 ALA 14 ALA 16 -0.57086 + 12 ALA 14 ALA 17 -0.39720 + 13 ALA 17 ALA 19 -1.57391 + 14 ALA 17 ALA 20 -0.33084 + 15 ALA 18 ALA 20 -0.73665 +Helix 1 2 9 + UNRES seq: + helix 3 10 +Velocities reset to random values, time 7428.36 +Momenta zeroed out, time 7428.36 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 14 + 14 ALA 8 ALA 15 + 15 ALA 9 ALA 11 + 16 ALA 9 ALA 13 + 17 ALA 9 ALA 14 + 18 ALA 10 ALA 13 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5246994460205 + VDW energy between peptide-group centers: -22.2783300497248 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67649 + 2 ALA 3 ALA 5 -1.10999 + 3 ALA 3 ALA 6 -0.33856 + 4 ALA 4 ALA 6 -1.02498 + 5 ALA 4 ALA 7 -0.39745 + 6 ALA 5 ALA 7 -1.59436 + 7 ALA 5 ALA 8 -0.77758 + 8 ALA 6 ALA 8 -1.63364 + 9 ALA 7 ALA 9 -0.72515 + 10 ALA 8 ALA 14 -0.31577 + 11 ALA 17 ALA 19 -1.06695 + 12 ALA 19 ALA 21 -0.59143 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67649 + 2 ALA 3 ALA 5 -1.10999 + 3 ALA 3 ALA 6 -0.33856 + 4 ALA 4 ALA 6 -1.02498 + 5 ALA 4 ALA 7 -0.39745 + 6 ALA 5 ALA 7 -1.59436 + 7 ALA 5 ALA 8 -0.77758 + 8 ALA 6 ALA 8 -1.63364 + 9 ALA 7 ALA 9 -0.72515 + 10 ALA 8 ALA 14 -0.31577 + 11 ALA 17 ALA 19 -1.06695 + 12 ALA 19 ALA 21 -0.59143 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 9 ALA 11 + 14 ALA 11 ALA 13 + 15 ALA 11 ALA 14 + 16 D 12 ALA 14 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 18 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 18 ALA 20 + 26 ALA 18 ALA 21 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.6763401441689 + VDW energy between peptide-group centers: -21.6278798933913 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63087 + 2 ALA 3 ALA 5 -1.01368 + 3 ALA 3 ALA 6 -0.35932 + 4 ALA 4 ALA 6 -1.19740 + 5 ALA 4 ALA 7 -0.56516 + 6 ALA 5 ALA 7 -1.55362 + 7 ALA 5 ALA 8 -0.56554 + 8 ALA 6 ALA 8 -1.10783 + 9 ALA 16 ALA 18 -0.77501 + 10 ALA 17 ALA 19 -1.14176 + 11 ALA 18 ALA 20 -0.85089 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63087 + 2 ALA 3 ALA 5 -1.01368 + 3 ALA 3 ALA 6 -0.35932 + 4 ALA 4 ALA 6 -1.19740 + 5 ALA 4 ALA 7 -0.56516 + 6 ALA 5 ALA 7 -1.55362 + 7 ALA 5 ALA 8 -0.56554 + 8 ALA 6 ALA 8 -1.10783 + 9 ALA 16 ALA 18 -0.77501 + 10 ALA 17 ALA 19 -1.14176 + 11 ALA 18 ALA 20 -0.85089 +Helix 1 2 8 + UNRES seq: + helix 3 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 14 ALA 16 + 18 ALA 14 ALA 17 + 19 ALA 14 ALA 18 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 17 ALA 21 + 28 ALA 18 ALA 20 + 29 ALA 18 ALA 21 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.8614429077453 + VDW energy between peptide-group centers: -23.2309491448044 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.83750 + 2 ALA 3 ALA 5 -0.84282 + 3 ALA 3 ALA 6 -0.38935 + 4 ALA 4 ALA 6 -1.50601 + 5 ALA 4 ALA 7 -0.65415 + 6 ALA 5 ALA 7 -1.24331 + 7 ALA 5 ALA 8 -0.54965 + 8 ALA 6 ALA 8 -1.43411 + 9 ALA 7 ALA 9 -0.71160 + 10 ALA 14 ALA 18 -0.59740 + 11 ALA 15 ALA 17 -1.08833 + 12 ALA 15 ALA 18 -0.36150 + 13 ALA 17 ALA 19 -1.64163 + 14 ALA 17 ALA 20 -0.64527 + 15 ALA 18 ALA 20 -0.91140 + 16 ALA 18 ALA 21 -0.41491 + 17 ALA 19 ALA 21 -1.19444 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.83750 + 2 ALA 3 ALA 5 -0.84282 + 3 ALA 3 ALA 6 -0.38935 + 4 ALA 4 ALA 6 -1.50601 + 5 ALA 4 ALA 7 -0.65415 + 6 ALA 5 ALA 7 -1.24331 + 7 ALA 5 ALA 8 -0.54965 + 8 ALA 6 ALA 8 -1.43411 + 9 ALA 7 ALA 9 -0.71160 + 10 ALA 14 ALA 18 -0.59740 + 11 ALA 15 ALA 17 -1.08833 + 12 ALA 17 ALA 19 -1.64163 + 13 ALA 17 ALA 20 -0.64527 + 14 ALA 18 ALA 20 -0.91140 + 15 ALA 18 ALA 21 -0.41491 + 16 ALA 19 ALA 21 -1.19444 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 11 ALA 14 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 15 ALA 19 + 30 ALA 16 ALA 18 + 31 ALA 16 ALA 19 + 32 ALA 17 ALA 19 + 33 ALA 17 ALA 20 + 34 ALA 17 ALA 21 + 35 ALA 18 ALA 20 + 36 ALA 18 ALA 21 + 37 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0490894920154 + VDW energy between peptide-group centers: -25.9869301372760 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65647 + 2 ALA 3 ALA 5 -1.42839 + 3 ALA 3 ALA 6 -0.52504 + 4 ALA 4 ALA 6 -1.14669 + 5 ALA 4 ALA 7 -0.59469 + 6 ALA 5 ALA 7 -1.49180 + 7 ALA 5 ALA 8 -0.56987 + 8 ALA 6 ALA 8 -0.96540 + 9 ALA 6 ALA 9 -0.31765 + 10 ALA 7 ALA 9 -0.90948 + 11 ALA 14 ALA 18 -0.47816 + 12 ALA 15 ALA 17 -0.57075 + 13 ALA 15 ALA 18 -0.54590 + 14 ALA 16 ALA 18 -0.61841 + 15 ALA 17 ALA 19 -1.52859 + 16 ALA 17 ALA 20 -0.86057 + 17 ALA 18 ALA 20 -1.24281 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65647 + 2 ALA 3 ALA 5 -1.42839 + 3 ALA 3 ALA 6 -0.52504 + 4 ALA 4 ALA 6 -1.14669 + 5 ALA 4 ALA 7 -0.59469 + 6 ALA 5 ALA 7 -1.49180 + 7 ALA 5 ALA 8 -0.56987 + 8 ALA 6 ALA 8 -0.96540 + 9 ALA 6 ALA 9 -0.31765 + 10 ALA 7 ALA 9 -0.90948 + 11 ALA 14 ALA 18 -0.47816 + 12 ALA 15 ALA 17 -0.57075 + 13 ALA 15 ALA 18 -0.54590 + 14 ALA 16 ALA 18 -0.61841 + 15 ALA 17 ALA 19 -1.52859 + 16 ALA 17 ALA 20 -0.86057 + 17 ALA 18 ALA 20 -1.24281 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 ALA 13 + 20 ALA 8 ALA 14 + 21 ALA 9 ALA 11 + 22 ALA 10 ALA 13 + 23 ALA 11 ALA 13 + 24 ALA 11 ALA 14 + 25 D 12 ALA 14 + 26 ALA 13 ALA 15 + 27 ALA 14 ALA 16 + 28 ALA 14 ALA 18 + 29 ALA 15 ALA 17 + 30 ALA 15 ALA 18 + 31 ALA 16 ALA 18 + 32 ALA 16 ALA 19 + 33 ALA 17 ALA 19 + 34 ALA 17 ALA 20 + 35 ALA 18 ALA 20 + 36 ALA 18 ALA 21 + 37 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.4996659033644 + VDW energy between peptide-group centers: -22.7613686144999 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.78683 + 2 ALA 2 ALA 5 -0.45906 + 3 ALA 3 ALA 5 -1.58918 + 4 ALA 3 ALA 6 -0.69322 + 5 ALA 4 ALA 6 -1.06230 + 6 ALA 4 ALA 7 -0.56593 + 7 ALA 5 ALA 7 -1.69002 + 8 ALA 5 ALA 8 -0.83853 + 9 ALA 6 ALA 8 -1.22848 + 10 ALA 6 ALA 9 -0.69768 + 11 ALA 7 ALA 9 -1.32027 + 12 ALA 8 ALA 10 -0.72389 + 13 ALA 16 ALA 18 -0.52463 + 14 ALA 17 ALA 19 -1.30647 + 15 ALA 17 ALA 20 -0.51166 + 16 ALA 18 ALA 20 -1.30231 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.78683 + 2 ALA 2 ALA 5 -0.45906 + 3 ALA 3 ALA 5 -1.58918 + 4 ALA 3 ALA 6 -0.69322 + 5 ALA 4 ALA 6 -1.06230 + 6 ALA 4 ALA 7 -0.56593 + 7 ALA 5 ALA 7 -1.69002 + 8 ALA 5 ALA 8 -0.83853 + 9 ALA 6 ALA 8 -1.22848 + 10 ALA 6 ALA 9 -0.69768 + 11 ALA 7 ALA 9 -1.32027 + 12 ALA 8 ALA 10 -0.72389 + 13 ALA 16 ALA 18 -0.52463 + 14 ALA 17 ALA 19 -1.30647 + 15 ALA 17 ALA 20 -0.51166 + 16 ALA 18 ALA 20 -1.30231 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 8 ALA 13 + 21 ALA 9 ALA 11 + 22 ALA 10 D 12 + 23 ALA 10 ALA 13 + 24 ALA 11 ALA 13 + 25 ALA 11 ALA 14 + 26 D 12 ALA 14 + 27 ALA 14 ALA 16 + 28 ALA 15 ALA 17 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 18 ALA 20 + 34 ALA 18 ALA 21 + 35 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4051639295877 + VDW energy between peptide-group centers: -24.1466024845765 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.26816 + 2 ALA 2 ALA 5 -0.56281 + 3 ALA 3 ALA 5 -1.16959 + 4 ALA 3 ALA 6 -0.72593 + 5 ALA 4 ALA 6 -1.41656 + 6 ALA 4 ALA 7 -0.85756 + 7 ALA 5 ALA 7 -1.32277 + 8 ALA 5 ALA 8 -0.50683 + 9 ALA 6 ALA 8 -1.10690 + 10 ALA 6 ALA 9 -0.68560 + 11 ALA 7 ALA 9 -1.42907 + 12 ALA 7 ALA 10 -0.30283 + 13 ALA 8 ALA 10 -0.56945 + 14 ALA 17 ALA 19 -1.05421 + 15 ALA 17 ALA 20 -0.42448 + 16 ALA 18 ALA 20 -0.84321 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.26816 + 2 ALA 2 ALA 5 -0.56281 + 3 ALA 3 ALA 5 -1.16959 + 4 ALA 3 ALA 6 -0.72593 + 5 ALA 4 ALA 6 -1.41656 + 6 ALA 4 ALA 7 -0.85756 + 7 ALA 5 ALA 7 -1.32277 + 8 ALA 5 ALA 8 -0.50683 + 9 ALA 6 ALA 8 -1.10690 + 10 ALA 6 ALA 9 -0.68560 + 11 ALA 7 ALA 9 -1.42907 + 12 ALA 7 ALA 10 -0.30283 + 13 ALA 8 ALA 10 -0.56945 + 14 ALA 17 ALA 19 -1.05421 + 15 ALA 17 ALA 20 -0.42448 + 16 ALA 18 ALA 20 -0.84321 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 11 ALA 14 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1176705260809 + VDW energy between peptide-group centers: -22.5440257521607 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.08954 + 2 ALA 2 ALA 5 -0.47878 + 3 ALA 3 ALA 5 -1.37364 + 4 ALA 3 ALA 6 -0.55511 + 5 ALA 4 ALA 6 -1.13964 + 6 ALA 4 ALA 7 -0.55799 + 7 ALA 5 ALA 7 -1.23811 + 8 ALA 5 ALA 8 -0.43010 + 9 ALA 6 ALA 8 -1.02975 + 10 ALA 6 ALA 9 -0.47045 + 11 ALA 7 ALA 9 -1.49098 + 12 ALA 7 ALA 10 -0.59986 + 13 ALA 8 ALA 10 -1.09506 + 14 ALA 17 ALA 19 -1.06669 + 15 ALA 17 ALA 20 -0.52392 + 16 ALA 18 ALA 20 -1.07764 + 17 ALA 19 ALA 21 -0.53100 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.08954 + 2 ALA 2 ALA 5 -0.47878 + 3 ALA 3 ALA 5 -1.37364 + 4 ALA 3 ALA 6 -0.55511 + 5 ALA 4 ALA 6 -1.13964 + 6 ALA 4 ALA 7 -0.55799 + 7 ALA 5 ALA 7 -1.23811 + 8 ALA 5 ALA 8 -0.43010 + 9 ALA 6 ALA 8 -1.02975 + 10 ALA 6 ALA 9 -0.47045 + 11 ALA 7 ALA 9 -1.49098 + 12 ALA 7 ALA 10 -0.59986 + 13 ALA 8 ALA 10 -1.09506 + 14 ALA 17 ALA 19 -1.06669 + 15 ALA 17 ALA 20 -0.52392 + 16 ALA 18 ALA 20 -1.07764 + 17 ALA 19 ALA 21 -0.53100 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.5268993784772 + VDW energy between peptide-group centers: -22.3771831663985 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84924 + 2 ALA 2 ALA 5 -0.31050 + 3 ALA 3 ALA 5 -1.15829 + 4 ALA 3 ALA 6 -0.45461 + 5 ALA 4 ALA 6 -0.99076 + 6 ALA 4 ALA 7 -0.51334 + 7 ALA 5 ALA 7 -1.45362 + 8 ALA 5 ALA 8 -0.79008 + 9 ALA 6 ALA 8 -1.50128 + 10 ALA 6 ALA 9 -0.44501 + 11 ALA 7 ALA 9 -1.02536 + 12 ALA 7 ALA 10 -0.32742 + 13 ALA 8 ALA 10 -1.19494 + 14 ALA 15 ALA 18 -0.34737 + 15 ALA 16 ALA 18 -1.05231 + 16 ALA 16 ALA 19 -0.37860 + 17 ALA 17 ALA 19 -1.30122 + 18 ALA 17 ALA 20 -0.43812 + 19 ALA 18 ALA 20 -0.97409 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84924 + 2 ALA 2 ALA 5 -0.31050 + 3 ALA 3 ALA 5 -1.15829 + 4 ALA 3 ALA 6 -0.45461 + 5 ALA 4 ALA 6 -0.99076 + 6 ALA 4 ALA 7 -0.51334 + 7 ALA 5 ALA 7 -1.45362 + 8 ALA 5 ALA 8 -0.79008 + 9 ALA 6 ALA 8 -1.50128 + 10 ALA 6 ALA 9 -0.44501 + 11 ALA 7 ALA 9 -1.02536 + 12 ALA 7 ALA 10 -0.32742 + 13 ALA 8 ALA 10 -1.19494 + 14 ALA 15 ALA 18 -0.34737 + 15 ALA 16 ALA 18 -1.05231 + 16 ALA 16 ALA 19 -0.37860 + 17 ALA 17 ALA 19 -1.30122 + 18 ALA 17 ALA 20 -0.43812 + 19 ALA 18 ALA 20 -0.97409 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 13 ALA 15 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 16 ALA 20 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3852374867522 + VDW energy between peptide-group centers: -20.3073242416973 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57566 + 2 ALA 3 ALA 5 -1.38723 + 3 ALA 3 ALA 6 -0.41531 + 4 ALA 4 ALA 6 -0.87055 + 5 ALA 4 ALA 7 -0.47064 + 6 ALA 5 ALA 7 -1.54510 + 7 ALA 5 ALA 8 -0.63947 + 8 ALA 6 ALA 8 -1.00972 + 9 ALA 6 ALA 9 -0.53539 + 10 ALA 7 ALA 9 -1.43851 + 11 ALA 8 ALA 10 -0.52163 + 12 ALA 16 ALA 18 -0.98805 + 13 ALA 16 ALA 19 -0.51818 + 14 ALA 17 ALA 19 -1.84256 + 15 ALA 17 ALA 20 -0.86414 + 16 ALA 18 ALA 20 -1.13804 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57566 + 2 ALA 3 ALA 5 -1.38723 + 3 ALA 3 ALA 6 -0.41531 + 4 ALA 4 ALA 6 -0.87055 + 5 ALA 4 ALA 7 -0.47064 + 6 ALA 5 ALA 7 -1.54510 + 7 ALA 5 ALA 8 -0.63947 + 8 ALA 6 ALA 8 -1.00972 + 9 ALA 6 ALA 9 -0.53539 + 10 ALA 7 ALA 9 -1.43851 + 11 ALA 8 ALA 10 -0.52163 + 12 ALA 16 ALA 18 -0.98805 + 13 ALA 16 ALA 19 -0.51818 + 14 ALA 17 ALA 19 -1.84256 + 15 ALA 17 ALA 20 -0.86414 + 16 ALA 18 ALA 20 -1.13804 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 19 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 16 ALA 20 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1833891801967 + VDW energy between peptide-group centers: -21.2067440413091 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74899 + 2 ALA 3 ALA 5 -1.52020 + 3 ALA 3 ALA 6 -0.62853 + 4 ALA 4 ALA 6 -1.30623 + 5 ALA 4 ALA 7 -0.60061 + 6 ALA 5 ALA 7 -1.37958 + 7 ALA 5 ALA 8 -0.75749 + 8 ALA 6 ALA 8 -1.34478 + 9 ALA 6 ALA 9 -0.64608 + 10 ALA 7 ALA 9 -1.20857 + 11 ALA 16 ALA 18 -0.77495 + 12 ALA 16 ALA 19 -0.39788 + 13 ALA 17 ALA 19 -1.46692 + 14 ALA 17 ALA 20 -0.51981 + 15 ALA 18 ALA 20 -0.83684 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74899 + 2 ALA 3 ALA 5 -1.52020 + 3 ALA 3 ALA 6 -0.62853 + 4 ALA 4 ALA 6 -1.30623 + 5 ALA 4 ALA 7 -0.60061 + 6 ALA 5 ALA 7 -1.37958 + 7 ALA 5 ALA 8 -0.75749 + 8 ALA 6 ALA 8 -1.34478 + 9 ALA 6 ALA 9 -0.64608 + 10 ALA 7 ALA 9 -1.20857 + 11 ALA 16 ALA 18 -0.77495 + 12 ALA 16 ALA 19 -0.39788 + 13 ALA 17 ALA 19 -1.46692 + 14 ALA 17 ALA 20 -0.51981 + 15 ALA 18 ALA 20 -0.83684 +Helix 1 2 9 + UNRES seq: + helix 3 10 +Velocities reset to random values, time 7518.88 +Momenta zeroed out, time 7518.88 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 15 ALA 17 + 17 ALA 15 ALA 18 + 18 ALA 15 ALA 19 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5424752087896 + VDW energy between peptide-group centers: -20.3145642737965 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72252 + 2 ALA 2 ALA 5 -0.30594 + 3 ALA 3 ALA 5 -1.38346 + 4 ALA 3 ALA 6 -0.60256 + 5 ALA 4 ALA 6 -1.13041 + 6 ALA 4 ALA 7 -0.39586 + 7 ALA 5 ALA 7 -1.04165 + 8 ALA 5 ALA 8 -0.48281 + 9 ALA 6 ALA 8 -1.34481 + 10 ALA 6 ALA 9 -0.55125 + 11 ALA 7 ALA 9 -1.23813 + 12 ALA 16 ALA 18 -0.99990 + 13 ALA 16 ALA 19 -0.44398 + 14 ALA 17 ALA 19 -1.37680 + 15 ALA 19 ALA 21 -0.91537 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72252 + 2 ALA 2 ALA 5 -0.30594 + 3 ALA 3 ALA 5 -1.38346 + 4 ALA 3 ALA 6 -0.60256 + 5 ALA 4 ALA 6 -1.13041 + 6 ALA 4 ALA 7 -0.39586 + 7 ALA 5 ALA 7 -1.04165 + 8 ALA 5 ALA 8 -0.48281 + 9 ALA 6 ALA 8 -1.34481 + 10 ALA 6 ALA 9 -0.55125 + 11 ALA 7 ALA 9 -1.23813 + 12 ALA 16 ALA 18 -0.99990 + 13 ALA 16 ALA 19 -0.44398 + 14 ALA 17 ALA 19 -1.37680 + 15 ALA 19 ALA 21 -0.91537 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 15 ALA 19 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6862621039808 + VDW energy between peptide-group centers: -21.5811269340269 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89274 + 2 ALA 3 ALA 5 -1.20704 + 3 ALA 3 ALA 6 -0.54857 + 4 ALA 4 ALA 6 -1.32996 + 5 ALA 4 ALA 7 -0.58441 + 6 ALA 5 ALA 7 -1.02916 + 7 ALA 5 ALA 8 -0.52600 + 8 ALA 6 ALA 8 -1.22372 + 9 ALA 6 ALA 9 -0.48840 + 10 ALA 7 ALA 9 -1.16701 + 11 ALA 8 ALA 10 -0.55292 + 12 ALA 16 ALA 18 -0.83493 + 13 ALA 16 ALA 19 -0.40331 + 14 ALA 17 ALA 19 -1.33656 + 15 ALA 17 ALA 20 -0.52407 + 16 ALA 18 ALA 20 -1.26358 + 17 ALA 19 ALA 21 -0.67422 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89274 + 2 ALA 3 ALA 5 -1.20704 + 3 ALA 3 ALA 6 -0.54857 + 4 ALA 4 ALA 6 -1.32996 + 5 ALA 4 ALA 7 -0.58441 + 6 ALA 5 ALA 7 -1.02916 + 7 ALA 5 ALA 8 -0.52600 + 8 ALA 6 ALA 8 -1.22372 + 9 ALA 6 ALA 9 -0.48840 + 10 ALA 7 ALA 9 -1.16701 + 11 ALA 8 ALA 10 -0.55292 + 12 ALA 16 ALA 18 -0.83493 + 13 ALA 16 ALA 19 -0.40331 + 14 ALA 17 ALA 19 -1.33656 + 15 ALA 17 ALA 20 -0.52407 + 16 ALA 18 ALA 20 -1.26358 + 17 ALA 19 ALA 21 -0.67422 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 15 ALA 17 + 20 ALA 15 ALA 18 + 21 ALA 15 ALA 19 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1814551466211 + VDW energy between peptide-group centers: -19.8569035291802 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88733 + 2 ALA 3 ALA 5 -1.26628 + 3 ALA 3 ALA 6 -0.39115 + 4 ALA 4 ALA 6 -1.19194 + 5 ALA 4 ALA 7 -0.67852 + 6 ALA 5 ALA 7 -1.72607 + 7 ALA 5 ALA 8 -0.76898 + 8 ALA 6 ALA 8 -1.25283 + 9 ALA 6 ALA 9 -0.47782 + 10 ALA 7 ALA 9 -1.11519 + 11 ALA 8 ALA 10 -0.77015 + 12 ALA 16 ALA 18 -0.78481 + 13 ALA 17 ALA 19 -1.08966 + 14 ALA 17 ALA 20 -0.62629 + 15 ALA 18 ALA 20 -1.38783 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88733 + 2 ALA 3 ALA 5 -1.26628 + 3 ALA 3 ALA 6 -0.39115 + 4 ALA 4 ALA 6 -1.19194 + 5 ALA 4 ALA 7 -0.67852 + 6 ALA 5 ALA 7 -1.72607 + 7 ALA 5 ALA 8 -0.76898 + 8 ALA 6 ALA 8 -1.25283 + 9 ALA 6 ALA 9 -0.47782 + 10 ALA 7 ALA 9 -1.11519 + 11 ALA 8 ALA 10 -0.77015 + 12 ALA 16 ALA 18 -0.78481 + 13 ALA 17 ALA 19 -1.08966 + 14 ALA 17 ALA 20 -0.62629 + 15 ALA 18 ALA 20 -1.38783 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 16 ALA 18 + 21 ALA 16 ALA 19 + 22 ALA 17 ALA 19 + 23 ALA 17 ALA 20 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2390213481871 + VDW energy between peptide-group centers: -21.7928483905801 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62925 + 2 ALA 3 ALA 5 -1.07091 + 3 ALA 4 ALA 6 -0.84140 + 4 ALA 4 ALA 7 -0.41204 + 5 ALA 5 ALA 7 -1.35541 + 6 ALA 5 ALA 8 -0.36311 + 7 ALA 6 ALA 8 -0.74778 + 8 ALA 6 ALA 9 -0.35454 + 9 ALA 7 ALA 9 -1.37812 + 10 ALA 7 ALA 10 -0.51408 + 11 ALA 8 ALA 10 -1.02848 + 12 ALA 16 ALA 18 -0.51314 + 13 ALA 17 ALA 19 -1.36819 + 14 ALA 17 ALA 20 -0.55171 + 15 ALA 18 ALA 20 -1.10526 + 16 ALA 19 ALA 21 -0.74885 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62925 + 2 ALA 3 ALA 5 -1.07091 + 3 ALA 4 ALA 6 -0.84140 + 4 ALA 4 ALA 7 -0.41204 + 5 ALA 5 ALA 7 -1.35541 + 6 ALA 5 ALA 8 -0.36311 + 7 ALA 6 ALA 8 -0.74778 + 8 ALA 6 ALA 9 -0.35454 + 9 ALA 7 ALA 9 -1.37812 + 10 ALA 7 ALA 10 -0.51408 + 11 ALA 8 ALA 10 -1.02848 + 12 ALA 16 ALA 18 -0.51314 + 13 ALA 17 ALA 19 -1.36819 + 14 ALA 17 ALA 20 -0.55171 + 15 ALA 18 ALA 20 -1.10526 + 16 ALA 19 ALA 21 -0.74885 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 13 + 18 ALA 8 ALA 14 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.8766094595271 + VDW energy between peptide-group centers: -18.3582941674116 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.08111 + 2 ALA 2 ALA 5 -0.49090 + 3 ALA 3 ALA 5 -1.49932 + 4 ALA 3 ALA 6 -0.86707 + 5 ALA 4 ALA 6 -1.65582 + 6 ALA 4 ALA 7 -0.76354 + 7 ALA 5 ALA 7 -1.36671 + 8 ALA 5 ALA 8 -0.62608 + 9 ALA 6 ALA 8 -1.42230 + 10 ALA 6 ALA 9 -0.49664 + 11 ALA 7 ALA 9 -1.21848 + 12 ALA 8 ALA 10 -0.79174 + 13 ALA 16 ALA 18 -1.09328 + 14 ALA 17 ALA 19 -0.80449 + 15 ALA 17 ALA 20 -0.40157 + 16 ALA 18 ALA 20 -1.57644 + 17 ALA 19 ALA 21 -0.54171 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.08111 + 2 ALA 2 ALA 5 -0.49090 + 3 ALA 3 ALA 5 -1.49932 + 4 ALA 3 ALA 6 -0.86707 + 5 ALA 4 ALA 6 -1.65582 + 6 ALA 4 ALA 7 -0.76354 + 7 ALA 5 ALA 7 -1.36671 + 8 ALA 5 ALA 8 -0.62608 + 9 ALA 6 ALA 8 -1.42230 + 10 ALA 6 ALA 9 -0.49664 + 11 ALA 7 ALA 9 -1.21848 + 12 ALA 8 ALA 10 -0.79174 + 13 ALA 16 ALA 18 -1.09328 + 14 ALA 17 ALA 19 -0.80449 + 15 ALA 17 ALA 20 -0.40157 + 16 ALA 18 ALA 20 -1.57644 + 17 ALA 19 ALA 21 -0.54171 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 13 + 17 ALA 8 ALA 14 + 18 ALA 9 ALA 11 + 19 ALA 9 ALA 13 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: + +ALA 8 ALA 9 ALA 10 +ALA 14 ALA 13 D 12 +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.9668007943993 + VDW energy between peptide-group centers: -23.9228626673441 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.56274 + 2 ALA 3 ALA 5 -1.27255 + 3 ALA 3 ALA 6 -0.45227 + 4 ALA 4 ALA 6 -0.84677 + 5 ALA 4 ALA 7 -0.43622 + 6 ALA 5 ALA 7 -1.40070 + 7 ALA 5 ALA 8 -0.73646 + 8 ALA 6 ALA 8 -1.10636 + 9 ALA 6 ALA 9 -0.52663 + 10 ALA 7 ALA 9 -1.10081 + 11 ALA 7 ALA 10 -0.30137 + 12 ALA 8 ALA 10 -0.96385 + 13 ALA 8 ALA 14 -0.38326 + 14 ALA 17 ALA 19 -0.95840 + 15 ALA 18 ALA 20 -1.02741 + 16 ALA 19 ALA 21 -0.99737 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.56274 + 2 ALA 3 ALA 5 -1.27255 + 3 ALA 3 ALA 6 -0.45227 + 4 ALA 4 ALA 6 -0.84677 + 5 ALA 4 ALA 7 -0.43622 + 6 ALA 5 ALA 7 -1.40070 + 7 ALA 5 ALA 8 -0.73646 + 8 ALA 6 ALA 8 -1.10636 + 9 ALA 6 ALA 9 -0.52663 + 10 ALA 7 ALA 9 -1.10081 + 11 ALA 7 ALA 10 -0.30137 + 12 ALA 8 ALA 10 -0.96385 + 13 ALA 8 ALA 14 -0.38326 + 14 ALA 17 ALA 19 -0.95840 + 15 ALA 18 ALA 20 -1.02741 + 16 ALA 19 ALA 21 -0.99737 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 ALA 13 + 19 ALA 8 ALA 14 + 20 ALA 9 ALA 11 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 ALA 14 ALA 16 + 24 ALA 15 ALA 17 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.6347227958118 + VDW energy between peptide-group centers: -22.8326764947344 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84311 + 2 ALA 2 ALA 5 -0.34725 + 3 ALA 3 ALA 5 -1.45202 + 4 ALA 3 ALA 6 -0.69130 + 5 ALA 4 ALA 6 -1.43174 + 6 ALA 4 ALA 7 -0.61466 + 7 ALA 5 ALA 7 -1.32839 + 8 ALA 5 ALA 8 -0.65983 + 9 ALA 6 ALA 8 -1.21078 + 10 ALA 6 ALA 9 -0.61562 + 11 ALA 7 ALA 9 -1.14127 + 12 ALA 7 ALA 10 -0.34622 + 13 ALA 8 ALA 10 -1.04036 + 14 ALA 17 ALA 19 -1.21003 + 15 ALA 18 ALA 20 -0.73845 + 16 ALA 19 ALA 21 -0.89562 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84311 + 2 ALA 2 ALA 5 -0.34725 + 3 ALA 3 ALA 5 -1.45202 + 4 ALA 3 ALA 6 -0.69130 + 5 ALA 4 ALA 6 -1.43174 + 6 ALA 4 ALA 7 -0.61466 + 7 ALA 5 ALA 7 -1.32839 + 8 ALA 5 ALA 8 -0.65983 + 9 ALA 6 ALA 8 -1.21078 + 10 ALA 6 ALA 9 -0.61562 + 11 ALA 7 ALA 9 -1.14127 + 12 ALA 7 ALA 10 -0.34622 + 13 ALA 8 ALA 10 -1.04036 + 14 ALA 17 ALA 19 -1.21003 + 15 ALA 18 ALA 20 -0.73845 + 16 ALA 19 ALA 21 -0.89562 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 ALA 13 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 18 + 23 ALA 14 ALA 19 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 16 ALA 20 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 18 ALA 21 + 34 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.2752349868069 + VDW energy between peptide-group centers: -26.0875889228281 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91238 + 2 ALA 2 ALA 5 -0.42453 + 3 ALA 3 ALA 5 -1.29533 + 4 ALA 3 ALA 6 -0.49165 + 5 ALA 4 ALA 6 -1.03093 + 6 ALA 4 ALA 7 -0.50875 + 7 ALA 5 ALA 7 -1.33385 + 8 ALA 6 ALA 8 -0.71588 + 9 ALA 7 ALA 9 -1.22695 + 10 ALA 16 ALA 18 -0.86176 + 11 ALA 16 ALA 19 -0.35815 + 12 ALA 17 ALA 19 -0.83661 + 13 ALA 17 ALA 20 -0.37523 + 14 ALA 18 ALA 20 -0.79141 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91238 + 2 ALA 2 ALA 5 -0.42453 + 3 ALA 3 ALA 5 -1.29533 + 4 ALA 3 ALA 6 -0.49165 + 5 ALA 4 ALA 6 -1.03093 + 6 ALA 4 ALA 7 -0.50875 + 7 ALA 5 ALA 7 -1.33385 + 8 ALA 6 ALA 8 -0.71588 + 9 ALA 7 ALA 9 -1.22695 + 10 ALA 16 ALA 18 -0.86176 + 11 ALA 16 ALA 19 -0.35815 + 12 ALA 17 ALA 19 -0.83661 + 13 ALA 17 ALA 20 -0.37523 + 14 ALA 18 ALA 20 -0.79141 +Helix 1 1 8 + UNRES seq: + helix 2 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 ALA 13 + 16 ALA 8 ALA 14 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8824804801605 + VDW energy between peptide-group centers: -25.3448246391445 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.96743 + 2 ALA 2 ALA 5 -0.46470 + 3 ALA 3 ALA 5 -1.53832 + 4 ALA 3 ALA 6 -0.51897 + 5 ALA 4 ALA 6 -1.02105 + 6 ALA 4 ALA 7 -0.43128 + 7 ALA 5 ALA 7 -1.19011 + 8 ALA 6 ALA 8 -0.71271 + 9 ALA 7 ALA 9 -0.97640 + 10 ALA 8 ALA 10 -0.63942 + 11 ALA 15 ALA 17 -0.94492 + 12 ALA 15 ALA 18 -0.47097 + 13 ALA 17 ALA 19 -1.45174 + 14 ALA 17 ALA 20 -0.62530 + 15 ALA 18 ALA 20 -0.93483 + 16 ALA 19 ALA 21 -0.73884 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.96743 + 2 ALA 2 ALA 5 -0.46470 + 3 ALA 3 ALA 5 -1.53832 + 4 ALA 3 ALA 6 -0.51897 + 5 ALA 4 ALA 6 -1.02105 + 6 ALA 4 ALA 7 -0.43128 + 7 ALA 5 ALA 7 -1.19011 + 8 ALA 6 ALA 8 -0.71271 + 9 ALA 7 ALA 9 -0.97640 + 10 ALA 8 ALA 10 -0.63942 + 11 ALA 15 ALA 17 -0.94492 + 12 ALA 15 ALA 18 -0.47097 + 13 ALA 17 ALA 19 -1.45174 + 14 ALA 17 ALA 20 -0.62530 + 15 ALA 18 ALA 20 -0.93483 + 16 ALA 19 ALA 21 -0.73884 +Helix 1 1 8 + UNRES seq: + helix 2 9 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.0162428596269 + VDW energy between peptide-group centers: -20.9852730658980 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79106 + 2 ALA 3 ALA 5 -1.33582 + 3 ALA 3 ALA 6 -0.65818 + 4 ALA 4 ALA 6 -1.28149 + 5 ALA 4 ALA 7 -0.53624 + 6 ALA 5 ALA 7 -1.18096 + 7 ALA 5 ALA 8 -0.60247 + 8 ALA 6 ALA 8 -1.38544 + 9 ALA 7 ALA 9 -0.59840 + 10 ALA 8 ALA 10 -1.13668 + 11 ALA 17 ALA 19 -1.49176 + 12 ALA 17 ALA 20 -1.08720 + 13 ALA 18 ALA 20 -1.72128 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79106 + 2 ALA 3 ALA 5 -1.33582 + 3 ALA 3 ALA 6 -0.65818 + 4 ALA 4 ALA 6 -1.28149 + 5 ALA 4 ALA 7 -0.53624 + 6 ALA 5 ALA 7 -1.18096 + 7 ALA 5 ALA 8 -0.60247 + 8 ALA 6 ALA 8 -1.38544 + 9 ALA 7 ALA 9 -0.59840 + 10 ALA 8 ALA 10 -1.13668 + 11 ALA 17 ALA 19 -1.49176 + 12 ALA 17 ALA 20 -1.08720 + 13 ALA 18 ALA 20 -1.72128 +Helix 1 2 8 + UNRES seq: + helix 3 9 +Velocities reset to random values, time 7611.87 +Momenta zeroed out, time 7611.87 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 14 + 17 ALA 8 ALA 15 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9483693143808 + VDW energy between peptide-group centers: -24.7705322831302 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55162 + 2 ALA 3 ALA 5 -1.14202 + 3 ALA 3 ALA 6 -0.31021 + 4 ALA 4 ALA 6 -0.93344 + 5 ALA 4 ALA 7 -0.43409 + 6 ALA 5 ALA 7 -1.22753 + 7 ALA 5 ALA 8 -0.67474 + 8 ALA 6 ALA 8 -1.00904 + 9 ALA 7 ALA 9 -0.66567 + 10 ALA 8 ALA 10 -0.91349 + 11 ALA 17 ALA 19 -1.06925 + 12 ALA 18 ALA 20 -0.96202 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55162 + 2 ALA 3 ALA 5 -1.14202 + 3 ALA 3 ALA 6 -0.31021 + 4 ALA 4 ALA 6 -0.93344 + 5 ALA 4 ALA 7 -0.43409 + 6 ALA 5 ALA 7 -1.22753 + 7 ALA 5 ALA 8 -0.67474 + 8 ALA 6 ALA 8 -1.00904 + 9 ALA 7 ALA 9 -0.66567 + 10 ALA 8 ALA 10 -0.91349 + 11 ALA 17 ALA 19 -1.06925 + 12 ALA 18 ALA 20 -0.96202 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 14 + 15 ALA 8 ALA 15 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3801397340587 + VDW energy between peptide-group centers: -24.3071114893231 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.56535 + 2 ALA 3 ALA 5 -1.05529 + 3 ALA 4 ALA 6 -0.63726 + 4 ALA 5 ALA 7 -1.41590 + 5 ALA 5 ALA 8 -0.54178 + 6 ALA 6 ALA 8 -1.14123 + 7 ALA 6 ALA 9 -0.31161 + 8 ALA 7 ALA 9 -1.02875 + 9 ALA 8 ALA 10 -0.95037 + 10 ALA 14 ALA 18 -0.51526 + 11 ALA 15 ALA 18 -0.72619 + 12 ALA 16 ALA 18 -0.98968 + 13 ALA 17 ALA 19 -1.42379 + 14 ALA 17 ALA 20 -0.39376 + 15 ALA 18 ALA 20 -1.15155 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.56535 + 2 ALA 3 ALA 5 -1.05529 + 3 ALA 4 ALA 6 -0.63726 + 4 ALA 5 ALA 7 -1.41590 + 5 ALA 5 ALA 8 -0.54178 + 6 ALA 6 ALA 8 -1.14123 + 7 ALA 6 ALA 9 -0.31161 + 8 ALA 7 ALA 9 -1.02875 + 9 ALA 8 ALA 10 -0.95037 + 10 ALA 15 ALA 18 -0.72619 + 11 ALA 16 ALA 18 -0.98968 + 12 ALA 17 ALA 19 -1.42379 + 13 ALA 17 ALA 20 -0.39376 + 14 ALA 18 ALA 20 -1.15155 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 14 + 15 ALA 8 ALA 15 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 18 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 15 ALA 19 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4100521677806 + VDW energy between peptide-group centers: -24.4659226276669 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.36736 + 2 ALA 2 ALA 5 -0.46090 + 3 ALA 3 ALA 5 -1.28613 + 4 ALA 3 ALA 6 -0.50923 + 5 ALA 4 ALA 6 -1.38112 + 6 ALA 4 ALA 7 -0.31350 + 7 ALA 5 ALA 7 -0.84698 + 8 ALA 5 ALA 8 -0.32080 + 9 ALA 6 ALA 8 -1.27869 + 10 ALA 7 ALA 9 -0.64673 + 11 ALA 8 ALA 10 -0.73870 + 12 ALA 14 ALA 17 -0.32174 + 13 ALA 14 ALA 18 -0.72241 + 14 ALA 15 ALA 17 -1.09241 + 15 ALA 15 ALA 18 -0.46042 + 16 ALA 17 ALA 19 -1.82035 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.36736 + 2 ALA 2 ALA 5 -0.46090 + 3 ALA 3 ALA 5 -1.28613 + 4 ALA 3 ALA 6 -0.50923 + 5 ALA 4 ALA 6 -1.38112 + 6 ALA 4 ALA 7 -0.31350 + 7 ALA 5 ALA 7 -0.84698 + 8 ALA 5 ALA 8 -0.32080 + 9 ALA 6 ALA 8 -1.27869 + 10 ALA 7 ALA 9 -0.64673 + 11 ALA 8 ALA 10 -0.73870 + 12 ALA 14 ALA 18 -0.72241 + 13 ALA 15 ALA 17 -1.09241 + 14 ALA 17 ALA 19 -1.82035 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 18 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 14 ALA 19 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 15 ALA 19 + 28 ALA 16 ALA 18 + 29 ALA 16 ALA 19 + 30 ALA 17 ALA 19 + 31 ALA 17 ALA 20 + 32 ALA 18 ALA 20 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.1214153464634 + VDW energy between peptide-group centers: -27.0277976707987 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.98994 + 2 ALA 2 ALA 5 -0.47538 + 3 ALA 3 ALA 5 -1.20243 + 4 ALA 3 ALA 6 -0.70875 + 5 ALA 4 ALA 6 -1.19564 + 6 ALA 4 ALA 7 -0.50126 + 7 ALA 5 ALA 7 -0.96787 + 8 ALA 5 ALA 8 -0.60620 + 9 ALA 6 ALA 8 -1.35443 + 10 ALA 7 ALA 9 -0.74236 + 11 ALA 8 ALA 10 -0.72818 + 12 ALA 14 ALA 18 -0.73047 + 13 ALA 15 ALA 17 -0.83471 + 14 ALA 15 ALA 18 -0.54433 + 15 ALA 16 ALA 18 -0.51497 + 16 ALA 17 ALA 19 -1.60053 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.98994 + 2 ALA 2 ALA 5 -0.47538 + 3 ALA 3 ALA 5 -1.20243 + 4 ALA 3 ALA 6 -0.70875 + 5 ALA 4 ALA 6 -1.19564 + 6 ALA 4 ALA 7 -0.50126 + 7 ALA 5 ALA 7 -0.96787 + 8 ALA 5 ALA 8 -0.60620 + 9 ALA 6 ALA 8 -1.35443 + 10 ALA 7 ALA 9 -0.74236 + 11 ALA 8 ALA 10 -0.72818 + 12 ALA 14 ALA 18 -0.73047 + 13 ALA 15 ALA 17 -0.83471 + 14 ALA 17 ALA 19 -1.60053 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -19.0125654207079 + VDW energy between peptide-group centers: -21.3333759467798 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.07935 + 2 ALA 2 ALA 5 -0.33648 + 3 ALA 3 ALA 5 -1.04276 + 4 ALA 3 ALA 6 -0.38939 + 5 ALA 4 ALA 6 -1.14281 + 6 ALA 4 ALA 7 -0.74343 + 7 ALA 5 ALA 7 -1.63351 + 8 ALA 5 ALA 8 -1.10430 + 9 ALA 6 ALA 8 -1.85548 + 10 ALA 6 ALA 9 -0.62661 + 11 ALA 7 ALA 9 -1.16971 + 12 ALA 8 ALA 10 -0.69879 + 13 ALA 15 ALA 18 -0.42798 + 14 ALA 16 ALA 18 -0.75043 + 15 ALA 16 ALA 19 -0.38963 + 16 ALA 17 ALA 19 -1.62595 + 17 ALA 17 ALA 20 -0.39509 + 18 ALA 18 ALA 20 -0.74859 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.07935 + 2 ALA 2 ALA 5 -0.33648 + 3 ALA 3 ALA 5 -1.04276 + 4 ALA 3 ALA 6 -0.38939 + 5 ALA 4 ALA 6 -1.14281 + 6 ALA 4 ALA 7 -0.74343 + 7 ALA 5 ALA 7 -1.63351 + 8 ALA 5 ALA 8 -1.10430 + 9 ALA 6 ALA 8 -1.85548 + 10 ALA 6 ALA 9 -0.62661 + 11 ALA 7 ALA 9 -1.16971 + 12 ALA 8 ALA 10 -0.69879 + 13 ALA 15 ALA 18 -0.42798 + 14 ALA 16 ALA 18 -0.75043 + 15 ALA 16 ALA 19 -0.38963 + 16 ALA 17 ALA 19 -1.62595 + 17 ALA 17 ALA 20 -0.39509 + 18 ALA 18 ALA 20 -0.74859 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 13 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 17 ALA 21 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1366774105186 + VDW energy between peptide-group centers: -23.6432676890833 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.28472 + 2 ALA 3 ALA 5 -0.67363 + 3 ALA 4 ALA 6 -1.10340 + 4 ALA 4 ALA 7 -0.38628 + 5 ALA 5 ALA 7 -1.29232 + 6 ALA 5 ALA 8 -0.32826 + 7 ALA 6 ALA 8 -1.01931 + 8 ALA 6 ALA 9 -0.36407 + 9 ALA 7 ALA 9 -1.12654 + 10 ALA 8 ALA 10 -0.59039 + 11 ALA 17 ALA 19 -1.36029 + 12 ALA 17 ALA 20 -0.46122 + 13 ALA 17 ALA 21 -0.35691 + 14 ALA 18 ALA 20 -0.93187 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.28472 + 2 ALA 3 ALA 5 -0.67363 + 3 ALA 4 ALA 6 -1.10340 + 4 ALA 4 ALA 7 -0.38628 + 5 ALA 5 ALA 7 -1.29232 + 6 ALA 5 ALA 8 -0.32826 + 7 ALA 6 ALA 8 -1.01931 + 8 ALA 6 ALA 9 -0.36407 + 9 ALA 7 ALA 9 -1.12654 + 10 ALA 8 ALA 10 -0.59039 + 11 ALA 17 ALA 19 -1.36029 + 12 ALA 17 ALA 20 -0.46122 + 13 ALA 17 ALA 21 -0.35691 + 14 ALA 18 ALA 20 -0.93187 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 8 ALA 13 + 17 ALA 8 ALA 14 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 14 ALA 16 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 17 ALA 21 + 31 ALA 18 ALA 20 + 32 ALA 18 ALA 21 + 33 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8693944490894 + VDW energy between peptide-group centers: -23.2353126098025 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.11453 + 2 ALA 4 ALA 6 -0.89620 + 3 ALA 5 ALA 7 -0.76855 + 4 ALA 6 ALA 8 -1.07569 + 5 ALA 6 ALA 9 -0.36243 + 6 ALA 7 ALA 9 -1.09235 + 7 ALA 8 ALA 10 -0.61472 + 8 ALA 17 ALA 19 -0.88779 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.11453 + 2 ALA 4 ALA 6 -0.89620 + 3 ALA 5 ALA 7 -0.76855 + 4 ALA 6 ALA 8 -1.07569 + 5 ALA 6 ALA 9 -0.36243 + 6 ALA 7 ALA 9 -1.09235 + 7 ALA 8 ALA 10 -0.61472 + 8 ALA 17 ALA 19 -0.88779 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 8 ALA 13 + 17 ALA 8 ALA 14 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 17 ALA 21 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.8119441039961 + VDW energy between peptide-group centers: -22.8289173663950 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65659 + 2 ALA 3 ALA 5 -0.82729 + 3 ALA 3 ALA 6 -0.31119 + 4 ALA 4 ALA 6 -1.34126 + 5 ALA 4 ALA 7 -0.44449 + 6 ALA 5 ALA 7 -1.14577 + 7 ALA 5 ALA 8 -0.46725 + 8 ALA 6 ALA 8 -1.24667 + 9 ALA 6 ALA 9 -0.51894 + 10 ALA 7 ALA 9 -1.23592 + 11 ALA 8 ALA 10 -0.76135 + 12 ALA 15 ALA 17 -0.61668 + 13 ALA 17 ALA 19 -1.45335 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65659 + 2 ALA 3 ALA 5 -0.82729 + 3 ALA 3 ALA 6 -0.31119 + 4 ALA 4 ALA 6 -1.34126 + 5 ALA 4 ALA 7 -0.44449 + 6 ALA 5 ALA 7 -1.14577 + 7 ALA 5 ALA 8 -0.46725 + 8 ALA 6 ALA 8 -1.24667 + 9 ALA 6 ALA 9 -0.51894 + 10 ALA 7 ALA 9 -1.23592 + 11 ALA 8 ALA 10 -0.76135 + 12 ALA 15 ALA 17 -0.61668 + 13 ALA 17 ALA 19 -1.45335 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 ALA 13 + 20 ALA 8 ALA 14 + 21 ALA 9 ALA 11 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 17 + 27 ALA 14 ALA 18 + 28 ALA 15 ALA 17 + 29 ALA 15 ALA 18 + 30 ALA 16 ALA 18 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 17 ALA 21 + 34 ALA 18 ALA 20 + 35 ALA 18 ALA 21 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4444182068207 + VDW energy between peptide-group centers: -25.8290532506972 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57564 + 2 ALA 3 ALA 5 -1.13427 + 3 ALA 3 ALA 6 -0.64380 + 4 ALA 4 ALA 6 -1.21928 + 5 ALA 4 ALA 7 -0.58961 + 6 ALA 5 ALA 7 -1.17764 + 7 ALA 5 ALA 8 -0.85251 + 8 ALA 6 ALA 8 -1.59621 + 9 ALA 6 ALA 9 -0.75837 + 10 ALA 7 ALA 9 -1.16153 + 11 ALA 7 ALA 10 -0.34249 + 12 ALA 8 ALA 10 -0.92308 + 13 ALA 15 ALA 17 -0.54492 + 14 ALA 17 ALA 19 -1.11616 + 15 ALA 18 ALA 20 -0.64432 + 16 ALA 18 ALA 21 -0.50984 + 17 ALA 19 ALA 21 -0.51804 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57564 + 2 ALA 3 ALA 5 -1.13427 + 3 ALA 3 ALA 6 -0.64380 + 4 ALA 4 ALA 6 -1.21928 + 5 ALA 4 ALA 7 -0.58961 + 6 ALA 5 ALA 7 -1.17764 + 7 ALA 5 ALA 8 -0.85251 + 8 ALA 6 ALA 8 -1.59621 + 9 ALA 6 ALA 9 -0.75837 + 10 ALA 7 ALA 9 -1.16153 + 11 ALA 7 ALA 10 -0.34249 + 12 ALA 8 ALA 10 -0.92308 + 13 ALA 15 ALA 17 -0.54492 + 14 ALA 17 ALA 19 -1.11616 + 15 ALA 18 ALA 20 -0.64432 + 16 ALA 18 ALA 21 -0.50984 + 17 ALA 19 ALA 21 -0.51804 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 13 + 16 ALA 8 ALA 14 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 16 ALA 19 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3126751513700 + VDW energy between peptide-group centers: -24.8644251477593 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67170 + 2 ALA 3 ALA 5 -1.34263 + 3 ALA 3 ALA 6 -0.64997 + 4 ALA 4 ALA 6 -1.20656 + 5 ALA 4 ALA 7 -0.49697 + 6 ALA 5 ALA 7 -1.37613 + 7 ALA 5 ALA 8 -0.50427 + 8 ALA 6 ALA 8 -1.26558 + 9 ALA 6 ALA 9 -0.56078 + 10 ALA 7 ALA 9 -1.47234 + 11 ALA 7 ALA 10 -0.40976 + 12 ALA 8 ALA 10 -1.07558 + 13 ALA 8 ALA 13 -0.35916 + 14 ALA 14 ALA 18 -0.37510 + 15 ALA 15 ALA 18 -0.44188 + 16 ALA 16 ALA 18 -0.61012 + 17 ALA 17 ALA 19 -0.89489 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67170 + 2 ALA 3 ALA 5 -1.34263 + 3 ALA 3 ALA 6 -0.64997 + 4 ALA 4 ALA 6 -1.20656 + 5 ALA 4 ALA 7 -0.49697 + 6 ALA 5 ALA 7 -1.37613 + 7 ALA 5 ALA 8 -0.50427 + 8 ALA 6 ALA 8 -1.26558 + 9 ALA 6 ALA 9 -0.56078 + 10 ALA 7 ALA 9 -1.47234 + 11 ALA 7 ALA 10 -0.40976 + 12 ALA 8 ALA 10 -1.07558 + 13 ALA 8 ALA 13 -0.35916 + 14 ALA 15 ALA 18 -0.44188 + 15 ALA 16 ALA 18 -0.61012 + 16 ALA 17 ALA 19 -0.89489 +Helix 1 2 11 + UNRES seq: + helix 3 12 +Velocities reset to random values, time 7704.07 +Momenta zeroed out, time 7704.07 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 13 + 15 ALA 8 ALA 14 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.7249507005319 + VDW energy between peptide-group centers: -26.9009880195653 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71354 + 2 ALA 3 ALA 5 -0.89646 + 3 ALA 3 ALA 6 -0.38551 + 4 ALA 4 ALA 6 -1.34421 + 5 ALA 4 ALA 7 -0.39382 + 6 ALA 5 ALA 7 -0.89143 + 7 ALA 5 ALA 8 -0.33815 + 8 ALA 6 ALA 8 -1.19802 + 9 ALA 6 ALA 9 -0.48508 + 10 ALA 7 ALA 9 -1.08780 + 11 ALA 8 ALA 10 -0.69689 + 12 ALA 8 ALA 13 -0.43271 + 13 ALA 14 ALA 18 -0.39526 + 14 ALA 15 ALA 18 -0.47844 + 15 ALA 16 ALA 18 -0.64713 + 16 ALA 17 ALA 19 -0.78458 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71354 + 2 ALA 3 ALA 5 -0.89646 + 3 ALA 3 ALA 6 -0.38551 + 4 ALA 4 ALA 6 -1.34421 + 5 ALA 4 ALA 7 -0.39382 + 6 ALA 5 ALA 7 -0.89143 + 7 ALA 5 ALA 8 -0.33815 + 8 ALA 6 ALA 8 -1.19802 + 9 ALA 6 ALA 9 -0.48508 + 10 ALA 7 ALA 9 -1.08780 + 11 ALA 8 ALA 10 -0.69689 + 12 ALA 8 ALA 13 -0.43271 + 13 ALA 15 ALA 18 -0.47844 + 14 ALA 16 ALA 18 -0.64713 + 15 ALA 17 ALA 19 -0.78458 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 13 + 18 ALA 8 ALA 14 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 18 ALA 20 + 30 ALA 18 ALA 21 + 31 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.0279119430336 + VDW energy between peptide-group centers: -25.4342681656483 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79727 + 2 ALA 2 ALA 5 -0.39989 + 3 ALA 3 ALA 5 -1.27225 + 4 ALA 3 ALA 6 -0.70371 + 5 ALA 4 ALA 6 -1.14381 + 6 ALA 4 ALA 7 -0.54675 + 7 ALA 5 ALA 7 -1.32619 + 8 ALA 5 ALA 8 -0.47406 + 9 ALA 6 ALA 8 -1.31668 + 10 ALA 6 ALA 9 -0.65852 + 11 ALA 7 ALA 9 -1.52210 + 12 ALA 7 ALA 10 -0.45266 + 13 ALA 8 ALA 10 -0.95216 + 14 ALA 15 ALA 18 -0.35440 + 15 ALA 16 ALA 18 -0.54662 + 16 ALA 17 ALA 19 -0.53320 + 17 ALA 18 ALA 21 -0.32963 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79727 + 2 ALA 2 ALA 5 -0.39989 + 3 ALA 3 ALA 5 -1.27225 + 4 ALA 3 ALA 6 -0.70371 + 5 ALA 4 ALA 6 -1.14381 + 6 ALA 4 ALA 7 -0.54675 + 7 ALA 5 ALA 7 -1.32619 + 8 ALA 5 ALA 8 -0.47406 + 9 ALA 6 ALA 8 -1.31668 + 10 ALA 6 ALA 9 -0.65852 + 11 ALA 7 ALA 9 -1.52210 + 12 ALA 7 ALA 10 -0.45266 + 13 ALA 8 ALA 10 -0.95216 + 14 ALA 15 ALA 18 -0.35440 + 15 ALA 16 ALA 18 -0.54662 + 16 ALA 17 ALA 19 -0.53320 + 17 ALA 18 ALA 21 -0.32963 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 13 + 18 ALA 8 ALA 14 + 19 ALA 9 ALA 13 + 20 ALA 11 ALA 13 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 15 ALA 17 + 26 ALA 15 ALA 18 + 27 ALA 16 ALA 18 + 28 ALA 17 ALA 19 + 29 ALA 17 ALA 20 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.2645767435728 + VDW energy between peptide-group centers: -25.2014046875180 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75708 + 2 ALA 2 ALA 5 -0.38191 + 3 ALA 3 ALA 5 -1.50817 + 4 ALA 3 ALA 6 -0.34429 + 5 ALA 4 ALA 6 -0.75435 + 6 ALA 4 ALA 7 -0.42577 + 7 ALA 5 ALA 7 -1.72328 + 8 ALA 5 ALA 8 -0.91029 + 9 ALA 6 ALA 8 -1.24898 + 10 ALA 6 ALA 9 -0.79881 + 11 ALA 7 ALA 9 -1.60280 + 12 ALA 7 ALA 10 -0.50472 + 13 ALA 8 ALA 10 -0.76504 + 14 ALA 8 ALA 14 -0.30552 + 15 ALA 14 ALA 18 -0.39165 + 16 ALA 15 ALA 17 -0.56009 + 17 ALA 17 ALA 19 -1.10154 + 18 ALA 18 ALA 21 -0.31810 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75708 + 2 ALA 2 ALA 5 -0.38191 + 3 ALA 3 ALA 5 -1.50817 + 4 ALA 3 ALA 6 -0.34429 + 5 ALA 4 ALA 6 -0.75435 + 6 ALA 4 ALA 7 -0.42577 + 7 ALA 5 ALA 7 -1.72328 + 8 ALA 5 ALA 8 -0.91029 + 9 ALA 6 ALA 8 -1.24898 + 10 ALA 6 ALA 9 -0.79881 + 11 ALA 7 ALA 9 -1.60280 + 12 ALA 7 ALA 10 -0.50472 + 13 ALA 8 ALA 10 -0.76504 + 14 ALA 8 ALA 14 -0.30552 + 15 ALA 14 ALA 18 -0.39165 + 16 ALA 15 ALA 17 -0.56009 + 17 ALA 17 ALA 19 -1.10154 + 18 ALA 18 ALA 21 -0.31810 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 13 + 18 ALA 8 ALA 14 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 17 ALA 21 + 34 ALA 18 ALA 20 + 35 ALA 18 ALA 21 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.9087105474013 + VDW energy between peptide-group centers: -25.3182067080297 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.96099 + 2 ALA 3 ALA 5 -0.97108 + 3 ALA 4 ALA 6 -1.07300 + 4 ALA 4 ALA 7 -0.40743 + 5 ALA 5 ALA 7 -1.33854 + 6 ALA 5 ALA 8 -0.93041 + 7 ALA 6 ALA 8 -1.72605 + 8 ALA 6 ALA 9 -0.56772 + 9 ALA 7 ALA 9 -0.85497 + 10 ALA 7 ALA 10 -0.40477 + 11 ALA 8 ALA 10 -1.08201 + 12 ALA 14 ALA 18 -0.30132 + 13 ALA 15 ALA 18 -0.36233 + 14 ALA 16 ALA 18 -0.71855 + 15 ALA 17 ALA 19 -0.77582 + 16 ALA 18 ALA 20 -0.79936 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.96099 + 2 ALA 3 ALA 5 -0.97108 + 3 ALA 4 ALA 6 -1.07300 + 4 ALA 4 ALA 7 -0.40743 + 5 ALA 5 ALA 7 -1.33854 + 6 ALA 5 ALA 8 -0.93041 + 7 ALA 6 ALA 8 -1.72605 + 8 ALA 6 ALA 9 -0.56772 + 9 ALA 7 ALA 9 -0.85497 + 10 ALA 7 ALA 10 -0.40477 + 11 ALA 8 ALA 10 -1.08201 + 12 ALA 15 ALA 18 -0.36233 + 13 ALA 16 ALA 18 -0.71855 + 14 ALA 17 ALA 19 -0.77582 + 15 ALA 18 ALA 20 -0.79936 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 ALA 13 + 17 ALA 9 ALA 11 + 18 ALA 9 ALA 13 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 13 ALA 15 + 24 ALA 14 ALA 16 + 25 ALA 14 ALA 17 + 26 ALA 14 ALA 18 + 27 ALA 15 ALA 17 + 28 ALA 15 ALA 18 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 17 ALA 21 + 34 ALA 18 ALA 20 + 35 ALA 18 ALA 21 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.5874391205707 + VDW energy between peptide-group centers: -24.4871701367582 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.25948 + 2 ALA 2 ALA 5 -0.56534 + 3 ALA 3 ALA 5 -1.08058 + 4 ALA 3 ALA 6 -0.36332 + 5 ALA 4 ALA 6 -1.11567 + 6 ALA 4 ALA 7 -0.70756 + 7 ALA 5 ALA 7 -1.71051 + 8 ALA 5 ALA 8 -0.73277 + 9 ALA 6 ALA 8 -1.17035 + 10 ALA 6 ALA 9 -0.37707 + 11 ALA 7 ALA 9 -1.06021 + 12 ALA 7 ALA 10 -0.35039 + 13 ALA 8 ALA 10 -0.94831 + 14 ALA 17 ALA 19 -1.26620 + 15 ALA 18 ALA 20 -0.77275 + 16 ALA 18 ALA 21 -0.30555 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.25948 + 2 ALA 2 ALA 5 -0.56534 + 3 ALA 3 ALA 5 -1.08058 + 4 ALA 3 ALA 6 -0.36332 + 5 ALA 4 ALA 6 -1.11567 + 6 ALA 4 ALA 7 -0.70756 + 7 ALA 5 ALA 7 -1.71051 + 8 ALA 5 ALA 8 -0.73277 + 9 ALA 6 ALA 8 -1.17035 + 10 ALA 6 ALA 9 -0.37707 + 11 ALA 7 ALA 9 -1.06021 + 12 ALA 7 ALA 10 -0.35039 + 13 ALA 8 ALA 10 -0.94831 + 14 ALA 17 ALA 19 -1.26620 + 15 ALA 18 ALA 20 -0.77275 + 16 ALA 18 ALA 21 -0.30555 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 13 ALA 18 + 22 ALA 14 ALA 16 + 23 ALA 14 ALA 17 + 24 ALA 14 ALA 18 + 25 ALA 14 ALA 19 + 26 ALA 15 ALA 17 + 27 ALA 15 ALA 18 + 28 ALA 15 ALA 19 + 29 ALA 16 ALA 18 + 30 ALA 16 ALA 19 + 31 ALA 17 ALA 19 + 32 ALA 17 ALA 20 + 33 ALA 17 ALA 21 + 34 ALA 18 ALA 20 + 35 ALA 18 ALA 21 + 36 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6173155570402 + VDW energy between peptide-group centers: -24.8151153678076 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.98548 + 2 ALA 3 ALA 6 -0.64556 + 3 ALA 4 ALA 6 -1.47437 + 4 ALA 4 ALA 7 -0.81503 + 5 ALA 5 ALA 7 -1.09012 + 6 ALA 5 ALA 8 -0.55486 + 7 ALA 6 ALA 8 -1.30551 + 8 ALA 6 ALA 9 -0.51156 + 9 ALA 7 ALA 9 -1.11950 + 10 ALA 8 ALA 10 -0.90735 + 11 ALA 14 ALA 18 -0.38255 + 12 ALA 15 ALA 17 -0.53354 + 13 ALA 17 ALA 19 -1.53150 + 14 ALA 17 ALA 20 -0.37729 + 15 ALA 18 ALA 20 -0.58801 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.98548 + 2 ALA 3 ALA 6 -0.64556 + 3 ALA 4 ALA 6 -1.47437 + 4 ALA 4 ALA 7 -0.81503 + 5 ALA 5 ALA 7 -1.09012 + 6 ALA 5 ALA 8 -0.55486 + 7 ALA 6 ALA 8 -1.30551 + 8 ALA 6 ALA 9 -0.51156 + 9 ALA 7 ALA 9 -1.11950 + 10 ALA 8 ALA 10 -0.90735 + 11 ALA 14 ALA 18 -0.38255 + 12 ALA 15 ALA 17 -0.53354 + 13 ALA 17 ALA 19 -1.53150 + 14 ALA 17 ALA 20 -0.37729 + 15 ALA 18 ALA 20 -0.58801 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 17 ALA 21 + 30 ALA 18 ALA 20 + 31 ALA 18 ALA 21 + 32 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.3623633639264 + VDW energy between peptide-group centers: -24.7352862836701 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.23397 + 2 ALA 3 ALA 6 -0.48709 + 3 ALA 4 ALA 6 -1.15330 + 4 ALA 4 ALA 7 -0.45204 + 5 ALA 5 ALA 7 -1.06360 + 6 ALA 5 ALA 8 -0.37310 + 7 ALA 6 ALA 8 -0.96753 + 8 ALA 6 ALA 9 -0.65757 + 9 ALA 7 ALA 9 -1.51844 + 10 ALA 7 ALA 10 -0.50185 + 11 ALA 8 ALA 10 -0.79716 + 12 ALA 14 ALA 18 -0.30306 + 13 ALA 15 ALA 18 -0.38105 + 14 ALA 16 ALA 18 -0.52984 + 15 ALA 17 ALA 19 -1.62746 + 16 ALA 18 ALA 20 -0.53735 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.23397 + 2 ALA 3 ALA 6 -0.48709 + 3 ALA 4 ALA 6 -1.15330 + 4 ALA 4 ALA 7 -0.45204 + 5 ALA 5 ALA 7 -1.06360 + 6 ALA 5 ALA 8 -0.37310 + 7 ALA 6 ALA 8 -0.96753 + 8 ALA 6 ALA 9 -0.65757 + 9 ALA 7 ALA 9 -1.51844 + 10 ALA 7 ALA 10 -0.50185 + 11 ALA 8 ALA 10 -0.79716 + 12 ALA 15 ALA 18 -0.38105 + 13 ALA 16 ALA 18 -0.52984 + 14 ALA 17 ALA 19 -1.62746 + 15 ALA 18 ALA 20 -0.53735 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1536381238205 + VDW energy between peptide-group centers: -21.9324271345158 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61670 + 2 ALA 3 ALA 5 -1.36036 + 3 ALA 3 ALA 6 -0.55311 + 4 ALA 4 ALA 6 -1.04484 + 5 ALA 4 ALA 7 -0.35915 + 6 ALA 5 ALA 7 -1.32879 + 7 ALA 5 ALA 8 -0.42068 + 8 ALA 6 ALA 8 -1.05758 + 9 ALA 6 ALA 9 -0.58889 + 10 ALA 7 ALA 9 -1.25269 + 11 ALA 7 ALA 10 -0.40991 + 12 ALA 8 ALA 10 -0.79663 + 13 ALA 16 ALA 18 -0.57360 + 14 ALA 17 ALA 19 -1.39249 + 15 ALA 18 ALA 20 -0.56204 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61670 + 2 ALA 3 ALA 5 -1.36036 + 3 ALA 3 ALA 6 -0.55311 + 4 ALA 4 ALA 6 -1.04484 + 5 ALA 4 ALA 7 -0.35915 + 6 ALA 5 ALA 7 -1.32879 + 7 ALA 5 ALA 8 -0.42068 + 8 ALA 6 ALA 8 -1.05758 + 9 ALA 6 ALA 9 -0.58889 + 10 ALA 7 ALA 9 -1.25269 + 11 ALA 7 ALA 10 -0.40991 + 12 ALA 8 ALA 10 -0.79663 + 13 ALA 16 ALA 18 -0.57360 + 14 ALA 17 ALA 19 -1.39249 + 15 ALA 18 ALA 20 -0.56204 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.6046622538751 + VDW energy between peptide-group centers: -20.7457008011841 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.94806 + 2 ALA 2 ALA 5 -0.53685 + 3 ALA 3 ALA 5 -1.42291 + 4 ALA 3 ALA 6 -0.71582 + 5 ALA 4 ALA 6 -1.22550 + 6 ALA 4 ALA 7 -0.64861 + 7 ALA 5 ALA 7 -1.46219 + 8 ALA 5 ALA 8 -0.76781 + 9 ALA 6 ALA 8 -1.42879 + 10 ALA 6 ALA 9 -0.62164 + 11 ALA 7 ALA 9 -1.14811 + 12 ALA 8 ALA 10 -0.64783 + 13 ALA 17 ALA 19 -0.92720 + 14 ALA 18 ALA 20 -1.03569 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.94806 + 2 ALA 2 ALA 5 -0.53685 + 3 ALA 3 ALA 5 -1.42291 + 4 ALA 3 ALA 6 -0.71582 + 5 ALA 4 ALA 6 -1.22550 + 6 ALA 4 ALA 7 -0.64861 + 7 ALA 5 ALA 7 -1.46219 + 8 ALA 5 ALA 8 -0.76781 + 9 ALA 6 ALA 8 -1.42879 + 10 ALA 6 ALA 9 -0.62164 + 11 ALA 7 ALA 9 -1.14811 + 12 ALA 8 ALA 10 -0.64783 + 13 ALA 17 ALA 19 -0.92720 + 14 ALA 18 ALA 20 -1.03569 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.6681605011620 + VDW energy between peptide-group centers: -22.8120472321672 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.86706 + 2 ALA 3 ALA 5 -1.08607 + 3 ALA 3 ALA 6 -0.43531 + 4 ALA 4 ALA 6 -1.29991 + 5 ALA 4 ALA 7 -0.70767 + 6 ALA 5 ALA 7 -1.25390 + 7 ALA 5 ALA 8 -0.73059 + 8 ALA 6 ALA 8 -1.21600 + 9 ALA 6 ALA 9 -0.62639 + 10 ALA 7 ALA 9 -1.20627 + 11 ALA 14 ALA 18 -0.36018 + 12 ALA 15 ALA 17 -0.74578 + 13 ALA 17 ALA 19 -0.98752 + 14 ALA 18 ALA 20 -0.89591 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.86706 + 2 ALA 3 ALA 5 -1.08607 + 3 ALA 3 ALA 6 -0.43531 + 4 ALA 4 ALA 6 -1.29991 + 5 ALA 4 ALA 7 -0.70767 + 6 ALA 5 ALA 7 -1.25390 + 7 ALA 5 ALA 8 -0.73059 + 8 ALA 6 ALA 8 -1.21600 + 9 ALA 6 ALA 9 -0.62639 + 10 ALA 7 ALA 9 -1.20627 + 11 ALA 14 ALA 18 -0.36018 + 12 ALA 15 ALA 17 -0.74578 + 13 ALA 17 ALA 19 -0.98752 + 14 ALA 18 ALA 20 -0.89591 +Helix 1 2 9 + UNRES seq: + helix 3 10 +Velocities reset to random values, time 7796.45 +Momenta zeroed out, time 7796.45 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 13 ALA 15 + 17 ALA 13 ALA 18 + 18 ALA 14 ALA 16 + 19 ALA 14 ALA 17 + 20 ALA 14 ALA 18 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 15 ALA 19 + 24 ALA 16 ALA 18 + 25 ALA 16 ALA 19 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1676545664501 + VDW energy between peptide-group centers: -23.2143272688907 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75238 + 2 ALA 3 ALA 5 -1.31711 + 3 ALA 4 ALA 6 -0.81136 + 4 ALA 4 ALA 7 -0.32913 + 5 ALA 5 ALA 7 -1.32092 + 6 ALA 5 ALA 8 -0.51267 + 7 ALA 6 ALA 8 -1.04070 + 8 ALA 6 ALA 9 -0.31209 + 9 ALA 7 ALA 9 -0.98144 + 10 ALA 8 ALA 10 -0.67289 + 11 ALA 14 ALA 18 -0.44097 + 12 ALA 15 ALA 17 -0.71464 + 13 ALA 15 ALA 18 -0.40088 + 14 ALA 17 ALA 19 -1.02720 + 15 ALA 18 ALA 20 -0.69438 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75238 + 2 ALA 3 ALA 5 -1.31711 + 3 ALA 4 ALA 6 -0.81136 + 4 ALA 4 ALA 7 -0.32913 + 5 ALA 5 ALA 7 -1.32092 + 6 ALA 5 ALA 8 -0.51267 + 7 ALA 6 ALA 8 -1.04070 + 8 ALA 6 ALA 9 -0.31209 + 9 ALA 7 ALA 9 -0.98144 + 10 ALA 8 ALA 10 -0.67289 + 11 ALA 14 ALA 18 -0.44097 + 12 ALA 15 ALA 17 -0.71464 + 13 ALA 17 ALA 19 -1.02720 + 14 ALA 18 ALA 20 -0.69438 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.1231690909253 + VDW energy between peptide-group centers: -22.5950837456700 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.98963 + 2 ALA 2 ALA 5 -0.45759 + 3 ALA 3 ALA 5 -1.27413 + 4 ALA 3 ALA 6 -0.82912 + 5 ALA 4 ALA 6 -1.41682 + 6 ALA 4 ALA 7 -0.52160 + 7 ALA 5 ALA 7 -1.06210 + 8 ALA 5 ALA 8 -0.55442 + 9 ALA 6 ALA 8 -1.31959 + 10 ALA 6 ALA 9 -0.34913 + 11 ALA 7 ALA 9 -0.77332 + 12 ALA 8 ALA 10 -0.76455 + 13 ALA 14 ALA 18 -0.47151 + 14 ALA 15 ALA 17 -0.73288 + 15 ALA 15 ALA 18 -0.32437 + 16 ALA 17 ALA 19 -0.76170 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.98963 + 2 ALA 2 ALA 5 -0.45759 + 3 ALA 3 ALA 5 -1.27413 + 4 ALA 3 ALA 6 -0.82912 + 5 ALA 4 ALA 6 -1.41682 + 6 ALA 4 ALA 7 -0.52160 + 7 ALA 5 ALA 7 -1.06210 + 8 ALA 5 ALA 8 -0.55442 + 9 ALA 6 ALA 8 -1.31959 + 10 ALA 6 ALA 9 -0.34913 + 11 ALA 7 ALA 9 -0.77332 + 12 ALA 8 ALA 10 -0.76455 + 13 ALA 14 ALA 18 -0.47151 + 14 ALA 15 ALA 17 -0.73288 + 15 ALA 17 ALA 19 -0.76170 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4985308171823 + VDW energy between peptide-group centers: -19.6910842974067 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70636 + 2 ALA 2 ALA 5 -0.37602 + 3 ALA 3 ALA 5 -1.36568 + 4 ALA 3 ALA 6 -0.69191 + 5 ALA 4 ALA 6 -1.33190 + 6 ALA 4 ALA 7 -0.73682 + 7 ALA 5 ALA 7 -1.47171 + 8 ALA 5 ALA 8 -0.90625 + 9 ALA 6 ALA 8 -1.35007 + 10 ALA 6 ALA 9 -0.63813 + 11 ALA 7 ALA 9 -1.16974 + 12 ALA 8 ALA 10 -0.53443 + 13 ALA 14 ALA 18 -0.30227 + 14 ALA 15 ALA 17 -0.69889 + 15 ALA 17 ALA 19 -0.98302 + 16 ALA 18 ALA 20 -1.63352 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70636 + 2 ALA 2 ALA 5 -0.37602 + 3 ALA 3 ALA 5 -1.36568 + 4 ALA 3 ALA 6 -0.69191 + 5 ALA 4 ALA 6 -1.33190 + 6 ALA 4 ALA 7 -0.73682 + 7 ALA 5 ALA 7 -1.47171 + 8 ALA 5 ALA 8 -0.90625 + 9 ALA 6 ALA 8 -1.35007 + 10 ALA 6 ALA 9 -0.63813 + 11 ALA 7 ALA 9 -1.16974 + 12 ALA 8 ALA 10 -0.53443 + 13 ALA 14 ALA 18 -0.30227 + 14 ALA 15 ALA 17 -0.69889 + 15 ALA 17 ALA 19 -0.98302 + 16 ALA 18 ALA 20 -1.63352 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.4731523263079 + VDW energy between peptide-group centers: -22.0069215134794 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.06153 + 2 ALA 2 ALA 5 -0.50403 + 3 ALA 3 ALA 5 -1.37255 + 4 ALA 3 ALA 6 -0.59739 + 5 ALA 4 ALA 6 -1.30467 + 6 ALA 4 ALA 7 -0.50874 + 7 ALA 5 ALA 7 -1.24395 + 8 ALA 5 ALA 8 -0.62392 + 9 ALA 6 ALA 8 -1.36757 + 10 ALA 6 ALA 9 -0.70828 + 11 ALA 7 ALA 9 -1.30650 + 12 ALA 7 ALA 10 -0.33654 + 13 ALA 8 ALA 10 -0.84284 + 14 ALA 14 ALA 18 -0.36993 + 15 ALA 15 ALA 17 -0.90032 + 16 ALA 15 ALA 18 -0.33965 + 17 ALA 17 ALA 19 -1.15583 + 18 ALA 18 ALA 20 -0.78796 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.06153 + 2 ALA 2 ALA 5 -0.50403 + 3 ALA 3 ALA 5 -1.37255 + 4 ALA 3 ALA 6 -0.59739 + 5 ALA 4 ALA 6 -1.30467 + 6 ALA 4 ALA 7 -0.50874 + 7 ALA 5 ALA 7 -1.24395 + 8 ALA 5 ALA 8 -0.62392 + 9 ALA 6 ALA 8 -1.36757 + 10 ALA 6 ALA 9 -0.70828 + 11 ALA 7 ALA 9 -1.30650 + 12 ALA 7 ALA 10 -0.33654 + 13 ALA 8 ALA 10 -0.84284 + 14 ALA 14 ALA 18 -0.36993 + 15 ALA 15 ALA 17 -0.90032 + 16 ALA 17 ALA 19 -1.15583 + 17 ALA 18 ALA 20 -0.78796 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 14 ALA 17 + 23 ALA 14 ALA 18 + 24 ALA 15 ALA 17 + 25 ALA 15 ALA 18 + 26 ALA 15 ALA 19 + 27 ALA 16 ALA 18 + 28 ALA 16 ALA 19 + 29 ALA 17 ALA 19 + 30 ALA 17 ALA 20 + 31 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -18.8482662874409 + VDW energy between peptide-group centers: -21.1359050709031 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.95534 + 2 ALA 2 ALA 5 -0.50196 + 3 ALA 3 ALA 5 -1.50396 + 4 ALA 3 ALA 6 -0.66915 + 5 ALA 4 ALA 6 -1.18345 + 6 ALA 4 ALA 7 -0.48330 + 7 ALA 5 ALA 7 -1.22409 + 8 ALA 5 ALA 8 -0.64685 + 9 ALA 6 ALA 8 -1.29295 + 10 ALA 6 ALA 9 -0.65214 + 11 ALA 7 ALA 9 -1.35032 + 12 ALA 7 ALA 10 -0.41677 + 13 ALA 8 ALA 10 -0.98243 + 14 ALA 14 ALA 18 -0.31211 + 15 ALA 15 ALA 17 -0.78016 + 16 ALA 15 ALA 18 -0.45443 + 17 ALA 17 ALA 19 -1.66463 + 18 ALA 17 ALA 20 -0.61551 + 19 ALA 18 ALA 20 -1.15109 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.95534 + 2 ALA 2 ALA 5 -0.50196 + 3 ALA 3 ALA 5 -1.50396 + 4 ALA 3 ALA 6 -0.66915 + 5 ALA 4 ALA 6 -1.18345 + 6 ALA 4 ALA 7 -0.48330 + 7 ALA 5 ALA 7 -1.22409 + 8 ALA 5 ALA 8 -0.64685 + 9 ALA 6 ALA 8 -1.29295 + 10 ALA 6 ALA 9 -0.65214 + 11 ALA 7 ALA 9 -1.35032 + 12 ALA 7 ALA 10 -0.41677 + 13 ALA 8 ALA 10 -0.98243 + 14 ALA 14 ALA 18 -0.31211 + 15 ALA 15 ALA 17 -0.78016 + 16 ALA 15 ALA 18 -0.45443 + 17 ALA 17 ALA 19 -1.66463 + 18 ALA 17 ALA 20 -0.61551 + 19 ALA 18 ALA 20 -1.15109 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 18 + 21 ALA 14 ALA 19 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.3491557415949 + VDW energy between peptide-group centers: -23.6607543827859 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.95504 + 2 ALA 2 ALA 5 -0.36637 + 3 ALA 3 ALA 5 -1.21078 + 4 ALA 3 ALA 6 -0.64941 + 5 ALA 4 ALA 6 -1.26317 + 6 ALA 4 ALA 7 -0.71785 + 7 ALA 5 ALA 7 -1.30079 + 8 ALA 5 ALA 8 -0.59441 + 9 ALA 6 ALA 8 -1.19614 + 10 ALA 6 ALA 9 -0.66785 + 11 ALA 7 ALA 9 -1.38896 + 12 ALA 7 ALA 10 -0.36107 + 13 ALA 8 ALA 10 -0.83765 + 14 ALA 15 ALA 18 -0.32404 + 15 ALA 16 ALA 18 -0.69106 + 16 ALA 17 ALA 19 -1.26506 + 17 ALA 17 ALA 20 -0.43379 + 18 ALA 18 ALA 20 -0.80452 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.95504 + 2 ALA 2 ALA 5 -0.36637 + 3 ALA 3 ALA 5 -1.21078 + 4 ALA 3 ALA 6 -0.64941 + 5 ALA 4 ALA 6 -1.26317 + 6 ALA 4 ALA 7 -0.71785 + 7 ALA 5 ALA 7 -1.30079 + 8 ALA 5 ALA 8 -0.59441 + 9 ALA 6 ALA 8 -1.19614 + 10 ALA 6 ALA 9 -0.66785 + 11 ALA 7 ALA 9 -1.38896 + 12 ALA 7 ALA 10 -0.36107 + 13 ALA 8 ALA 10 -0.83765 + 14 ALA 15 ALA 18 -0.32404 + 15 ALA 16 ALA 18 -0.69106 + 16 ALA 17 ALA 19 -1.26506 + 17 ALA 17 ALA 20 -0.43379 + 18 ALA 18 ALA 20 -0.80452 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 15 ALA 19 + 25 ALA 16 ALA 18 + 26 ALA 16 ALA 19 + 27 ALA 17 ALA 19 + 28 ALA 17 ALA 20 + 29 ALA 18 ALA 20 + 30 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.7315243650274 + VDW energy between peptide-group centers: -22.0755929171450 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.77247 + 2 ALA 3 ALA 5 -1.25768 + 3 ALA 3 ALA 6 -0.61060 + 4 ALA 4 ALA 6 -1.25970 + 5 ALA 4 ALA 7 -0.72292 + 6 ALA 5 ALA 7 -1.41854 + 7 ALA 5 ALA 8 -0.64003 + 8 ALA 6 ALA 8 -1.23615 + 9 ALA 6 ALA 9 -0.66144 + 10 ALA 7 ALA 9 -1.30104 + 11 ALA 7 ALA 10 -0.33315 + 12 ALA 8 ALA 10 -0.75170 + 13 ALA 15 ALA 18 -0.33622 + 14 ALA 16 ALA 18 -0.58799 + 15 ALA 17 ALA 19 -1.42169 + 16 ALA 17 ALA 20 -0.32098 + 17 ALA 18 ALA 20 -0.73204 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.77247 + 2 ALA 3 ALA 5 -1.25768 + 3 ALA 3 ALA 6 -0.61060 + 4 ALA 4 ALA 6 -1.25970 + 5 ALA 4 ALA 7 -0.72292 + 6 ALA 5 ALA 7 -1.41854 + 7 ALA 5 ALA 8 -0.64003 + 8 ALA 6 ALA 8 -1.23615 + 9 ALA 6 ALA 9 -0.66144 + 10 ALA 7 ALA 9 -1.30104 + 11 ALA 7 ALA 10 -0.33315 + 12 ALA 8 ALA 10 -0.75170 + 13 ALA 15 ALA 18 -0.33622 + 14 ALA 16 ALA 18 -0.58799 + 15 ALA 17 ALA 19 -1.42169 + 16 ALA 17 ALA 20 -0.32098 + 17 ALA 18 ALA 20 -0.73204 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5509772389613 + VDW energy between peptide-group centers: -21.0312766078151 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60677 + 2 ALA 3 ALA 5 -1.28157 + 3 ALA 3 ALA 6 -0.47996 + 4 ALA 4 ALA 6 -1.02798 + 5 ALA 4 ALA 7 -0.42902 + 6 ALA 5 ALA 7 -1.30963 + 7 ALA 5 ALA 8 -0.71628 + 8 ALA 6 ALA 8 -1.52098 + 9 ALA 6 ALA 9 -0.56455 + 10 ALA 7 ALA 9 -1.06264 + 11 ALA 7 ALA 10 -0.34356 + 12 ALA 8 ALA 10 -1.01000 + 13 ALA 15 ALA 17 -0.54466 + 14 ALA 15 ALA 18 -0.33647 + 15 ALA 17 ALA 19 -0.73966 + 16 ALA 18 ALA 20 -0.50859 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60677 + 2 ALA 3 ALA 5 -1.28157 + 3 ALA 3 ALA 6 -0.47996 + 4 ALA 4 ALA 6 -1.02798 + 5 ALA 4 ALA 7 -0.42902 + 6 ALA 5 ALA 7 -1.30963 + 7 ALA 5 ALA 8 -0.71628 + 8 ALA 6 ALA 8 -1.52098 + 9 ALA 6 ALA 9 -0.56455 + 10 ALA 7 ALA 9 -1.06264 + 11 ALA 7 ALA 10 -0.34356 + 12 ALA 8 ALA 10 -1.01000 + 13 ALA 15 ALA 17 -0.54466 + 14 ALA 15 ALA 18 -0.33647 + 15 ALA 17 ALA 19 -0.73966 + 16 ALA 18 ALA 20 -0.50859 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.1203627427168 + VDW energy between peptide-group centers: -22.4028579596134 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73312 + 2 ALA 3 ALA 5 -1.46453 + 3 ALA 3 ALA 6 -0.63118 + 4 ALA 4 ALA 6 -1.20697 + 5 ALA 4 ALA 7 -0.66169 + 6 ALA 5 ALA 7 -1.32130 + 7 ALA 5 ALA 8 -0.65109 + 8 ALA 6 ALA 8 -1.24916 + 9 ALA 6 ALA 9 -0.61151 + 10 ALA 7 ALA 9 -1.32969 + 11 ALA 8 ALA 10 -0.72805 + 12 ALA 14 ALA 18 -0.49202 + 13 ALA 15 ALA 17 -0.66218 + 14 ALA 15 ALA 18 -0.38187 + 15 ALA 17 ALA 19 -0.90255 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73312 + 2 ALA 3 ALA 5 -1.46453 + 3 ALA 3 ALA 6 -0.63118 + 4 ALA 4 ALA 6 -1.20697 + 5 ALA 4 ALA 7 -0.66169 + 6 ALA 5 ALA 7 -1.32130 + 7 ALA 5 ALA 8 -0.65109 + 8 ALA 6 ALA 8 -1.24916 + 9 ALA 6 ALA 9 -0.61151 + 10 ALA 7 ALA 9 -1.32969 + 11 ALA 8 ALA 10 -0.72805 + 12 ALA 14 ALA 18 -0.49202 + 13 ALA 15 ALA 17 -0.66218 + 14 ALA 17 ALA 19 -0.90255 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 14 ALA 17 + 22 ALA 14 ALA 18 + 23 ALA 15 ALA 17 + 24 ALA 15 ALA 18 + 25 ALA 16 ALA 18 + 26 ALA 17 ALA 19 + 27 ALA 17 ALA 20 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.8131262510832 + VDW energy between peptide-group centers: -19.7529630790010 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55694 + 2 ALA 3 ALA 5 -1.19997 + 3 ALA 3 ALA 6 -0.69060 + 4 ALA 4 ALA 6 -1.44257 + 5 ALA 4 ALA 7 -0.66421 + 6 ALA 5 ALA 7 -1.28000 + 7 ALA 5 ALA 8 -0.64658 + 8 ALA 6 ALA 8 -1.43345 + 9 ALA 6 ALA 9 -0.63048 + 10 ALA 7 ALA 9 -1.18653 + 11 ALA 8 ALA 10 -0.73150 + 12 ALA 15 ALA 17 -1.21093 + 13 ALA 15 ALA 18 -0.36719 + 14 ALA 17 ALA 19 -1.11870 + 15 ALA 18 ALA 20 -1.22427 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55694 + 2 ALA 3 ALA 5 -1.19997 + 3 ALA 3 ALA 6 -0.69060 + 4 ALA 4 ALA 6 -1.44257 + 5 ALA 4 ALA 7 -0.66421 + 6 ALA 5 ALA 7 -1.28000 + 7 ALA 5 ALA 8 -0.64658 + 8 ALA 6 ALA 8 -1.43345 + 9 ALA 6 ALA 9 -0.63048 + 10 ALA 7 ALA 9 -1.18653 + 11 ALA 8 ALA 10 -0.73150 + 12 ALA 15 ALA 17 -1.21093 + 13 ALA 15 ALA 18 -0.36719 + 14 ALA 17 ALA 19 -1.11870 + 15 ALA 18 ALA 20 -1.22427 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 7886.96 +Momenta zeroed out, time 7886.96 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.5718340599513 + VDW energy between peptide-group centers: -20.7402320582815 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.48359 + 2 ALA 3 ALA 6 -0.63363 + 3 ALA 4 ALA 6 -1.16386 + 4 ALA 4 ALA 7 -0.50077 + 5 ALA 5 ALA 7 -1.31966 + 6 ALA 5 ALA 8 -0.61531 + 7 ALA 6 ALA 8 -1.37496 + 8 ALA 6 ALA 9 -0.63709 + 9 ALA 7 ALA 9 -1.29319 + 10 ALA 7 ALA 10 -0.32551 + 11 ALA 8 ALA 10 -0.82550 + 12 ALA 14 ALA 17 -0.38880 + 13 ALA 15 ALA 17 -0.99481 + 14 ALA 17 ALA 19 -0.62154 + 15 ALA 18 ALA 20 -0.80523 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.48359 + 2 ALA 3 ALA 6 -0.63363 + 3 ALA 4 ALA 6 -1.16386 + 4 ALA 4 ALA 7 -0.50077 + 5 ALA 5 ALA 7 -1.31966 + 6 ALA 5 ALA 8 -0.61531 + 7 ALA 6 ALA 8 -1.37496 + 8 ALA 6 ALA 9 -0.63709 + 9 ALA 7 ALA 9 -1.29319 + 10 ALA 7 ALA 10 -0.32551 + 11 ALA 8 ALA 10 -0.82550 + 12 ALA 14 ALA 17 -0.38880 + 13 ALA 15 ALA 17 -0.99481 + 14 ALA 17 ALA 19 -0.62154 + 15 ALA 18 ALA 20 -0.80523 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 14 ALA 17 + 21 ALA 14 ALA 18 + 22 ALA 15 ALA 17 + 23 ALA 15 ALA 18 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.0939747826406 + VDW energy between peptide-group centers: -22.2511192695640 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.13150 + 2 ALA 3 ALA 6 -0.54910 + 3 ALA 4 ALA 6 -1.33183 + 4 ALA 4 ALA 7 -0.60602 + 5 ALA 5 ALA 7 -1.14286 + 6 ALA 5 ALA 8 -0.53569 + 7 ALA 6 ALA 8 -1.14124 + 8 ALA 6 ALA 9 -0.66049 + 9 ALA 7 ALA 9 -1.32575 + 10 ALA 8 ALA 10 -0.63029 + 11 ALA 15 ALA 17 -0.52125 + 12 ALA 17 ALA 19 -0.58725 + 13 ALA 18 ALA 20 -0.73194 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.13150 + 2 ALA 3 ALA 6 -0.54910 + 3 ALA 4 ALA 6 -1.33183 + 4 ALA 4 ALA 7 -0.60602 + 5 ALA 5 ALA 7 -1.14286 + 6 ALA 5 ALA 8 -0.53569 + 7 ALA 6 ALA 8 -1.14124 + 8 ALA 6 ALA 9 -0.66049 + 9 ALA 7 ALA 9 -1.32575 + 10 ALA 8 ALA 10 -0.63029 + 11 ALA 15 ALA 17 -0.52125 + 12 ALA 17 ALA 19 -0.58725 + 13 ALA 18 ALA 20 -0.73194 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 15 ALA 18 + 22 ALA 16 ALA 18 + 23 ALA 16 ALA 19 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 17 ALA 21 + 27 ALA 18 ALA 20 + 28 ALA 18 ALA 21 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -16.1871099492616 + VDW energy between peptide-group centers: -19.9085864478205 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.66824 + 2 ALA 3 ALA 5 -1.21653 + 3 ALA 3 ALA 6 -0.72239 + 4 ALA 4 ALA 6 -1.59011 + 5 ALA 4 ALA 7 -0.80730 + 6 ALA 5 ALA 7 -1.34120 + 7 ALA 5 ALA 8 -0.60290 + 8 ALA 6 ALA 8 -1.30479 + 9 ALA 6 ALA 9 -0.55048 + 10 ALA 7 ALA 9 -1.18551 + 11 ALA 8 ALA 10 -0.85834 + 12 ALA 16 ALA 18 -0.70361 + 13 ALA 17 ALA 19 -0.86421 + 14 ALA 17 ALA 20 -0.32493 + 15 ALA 18 ALA 20 -1.17656 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.66824 + 2 ALA 3 ALA 5 -1.21653 + 3 ALA 3 ALA 6 -0.72239 + 4 ALA 4 ALA 6 -1.59011 + 5 ALA 4 ALA 7 -0.80730 + 6 ALA 5 ALA 7 -1.34120 + 7 ALA 5 ALA 8 -0.60290 + 8 ALA 6 ALA 8 -1.30479 + 9 ALA 6 ALA 9 -0.55048 + 10 ALA 7 ALA 9 -1.18551 + 11 ALA 8 ALA 10 -0.85834 + 12 ALA 16 ALA 18 -0.70361 + 13 ALA 17 ALA 19 -0.86421 + 14 ALA 17 ALA 20 -0.32493 + 15 ALA 18 ALA 20 -1.17656 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 15 ALA 17 + 19 ALA 15 ALA 18 + 20 ALA 15 ALA 19 + 21 ALA 16 ALA 18 + 22 ALA 16 ALA 19 + 23 ALA 17 ALA 19 + 24 ALA 17 ALA 20 + 25 ALA 17 ALA 21 + 26 ALA 18 ALA 20 + 27 ALA 18 ALA 21 + 28 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.3095965169668 + VDW energy between peptide-group centers: -20.3643769861032 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.39888 + 2 ALA 3 ALA 6 -0.54372 + 3 ALA 4 ALA 6 -1.02280 + 4 ALA 4 ALA 7 -0.43683 + 5 ALA 5 ALA 7 -1.40554 + 6 ALA 5 ALA 8 -0.60978 + 7 ALA 6 ALA 8 -1.28665 + 8 ALA 6 ALA 9 -0.37277 + 9 ALA 7 ALA 9 -0.96081 + 10 ALA 8 ALA 10 -0.82353 + 11 ALA 16 ALA 18 -1.24924 + 12 ALA 16 ALA 19 -0.35796 + 13 ALA 17 ALA 19 -1.23810 + 14 ALA 18 ALA 20 -0.58212 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.39888 + 2 ALA 3 ALA 6 -0.54372 + 3 ALA 4 ALA 6 -1.02280 + 4 ALA 4 ALA 7 -0.43683 + 5 ALA 5 ALA 7 -1.40554 + 6 ALA 5 ALA 8 -0.60978 + 7 ALA 6 ALA 8 -1.28665 + 8 ALA 6 ALA 9 -0.37277 + 9 ALA 7 ALA 9 -0.96081 + 10 ALA 8 ALA 10 -0.82353 + 11 ALA 16 ALA 18 -1.24924 + 12 ALA 16 ALA 19 -0.35796 + 13 ALA 17 ALA 19 -1.23810 + 14 ALA 18 ALA 20 -0.58212 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 15 ALA 18 + 23 ALA 16 ALA 18 + 24 ALA 16 ALA 19 + 25 ALA 17 ALA 19 + 26 ALA 17 ALA 20 + 27 ALA 17 ALA 21 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -17.9120499404571 + VDW energy between peptide-group centers: -17.9136378403375 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60748 + 2 ALA 3 ALA 5 -1.27203 + 3 ALA 3 ALA 6 -0.65944 + 4 ALA 4 ALA 6 -1.64695 + 5 ALA 4 ALA 7 -0.79007 + 6 ALA 5 ALA 7 -1.53744 + 7 ALA 5 ALA 8 -0.76416 + 8 ALA 6 ALA 8 -1.32431 + 9 ALA 6 ALA 9 -0.63641 + 10 ALA 7 ALA 9 -1.20718 + 11 ALA 8 ALA 10 -0.63615 + 12 ALA 16 ALA 18 -0.50180 + 13 ALA 17 ALA 19 -1.72408 + 14 ALA 17 ALA 20 -0.94418 + 15 ALA 18 ALA 20 -1.17448 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60748 + 2 ALA 3 ALA 5 -1.27203 + 3 ALA 3 ALA 6 -0.65944 + 4 ALA 4 ALA 6 -1.64695 + 5 ALA 4 ALA 7 -0.79007 + 6 ALA 5 ALA 7 -1.53744 + 7 ALA 5 ALA 8 -0.76416 + 8 ALA 6 ALA 8 -1.32431 + 9 ALA 6 ALA 9 -0.63641 + 10 ALA 7 ALA 9 -1.20718 + 11 ALA 8 ALA 10 -0.63615 + 12 ALA 16 ALA 18 -0.50180 + 13 ALA 17 ALA 19 -1.72408 + 14 ALA 17 ALA 20 -0.94418 + 15 ALA 18 ALA 20 -1.17448 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 ALA 14 ALA 16 + 19 ALA 15 ALA 17 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3784838989061 + VDW energy between peptide-group centers: -19.3358947867385 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.57749 + 2 ALA 3 ALA 5 -1.19437 + 3 ALA 3 ALA 6 -0.59597 + 4 ALA 4 ALA 6 -1.15353 + 5 ALA 4 ALA 7 -0.55020 + 6 ALA 5 ALA 7 -1.21687 + 7 ALA 5 ALA 8 -0.42303 + 8 ALA 6 ALA 8 -1.08860 + 9 ALA 6 ALA 9 -0.62796 + 10 ALA 7 ALA 9 -1.38168 + 11 ALA 17 ALA 19 -0.76159 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.57749 + 2 ALA 3 ALA 5 -1.19437 + 3 ALA 3 ALA 6 -0.59597 + 4 ALA 4 ALA 6 -1.15353 + 5 ALA 4 ALA 7 -0.55020 + 6 ALA 5 ALA 7 -1.21687 + 7 ALA 5 ALA 8 -0.42303 + 8 ALA 6 ALA 8 -1.08860 + 9 ALA 6 ALA 9 -0.62796 + 10 ALA 7 ALA 9 -1.38168 + 11 ALA 17 ALA 19 -0.76159 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 11 ALA 13 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 16 ALA 19 + 21 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9450727286846 + VDW energy between peptide-group centers: -15.1118527835871 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54537 + 2 ALA 3 ALA 5 -1.75513 + 3 ALA 3 ALA 6 -0.81820 + 4 ALA 4 ALA 6 -1.10228 + 5 ALA 4 ALA 7 -0.42726 + 6 ALA 5 ALA 7 -1.20401 + 7 ALA 5 ALA 8 -0.40746 + 8 ALA 6 ALA 8 -1.21330 + 9 ALA 6 ALA 9 -0.79997 + 10 ALA 7 ALA 9 -1.75339 + 11 ALA 7 ALA 10 -0.39069 + 12 ALA 8 ALA 10 -0.70125 + 13 ALA 17 ALA 19 -1.05193 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54537 + 2 ALA 3 ALA 5 -1.75513 + 3 ALA 3 ALA 6 -0.81820 + 4 ALA 4 ALA 6 -1.10228 + 5 ALA 4 ALA 7 -0.42726 + 6 ALA 5 ALA 7 -1.20401 + 7 ALA 5 ALA 8 -0.40746 + 8 ALA 6 ALA 8 -1.21330 + 9 ALA 6 ALA 9 -0.79997 + 10 ALA 7 ALA 9 -1.75339 + 11 ALA 7 ALA 10 -0.39069 + 12 ALA 8 ALA 10 -0.70125 + 13 ALA 17 ALA 19 -1.05193 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0830911511497 + VDW energy between peptide-group centers: -15.3833897537516 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61933 + 2 ALA 3 ALA 5 -1.24662 + 3 ALA 3 ALA 6 -0.49961 + 4 ALA 4 ALA 6 -1.14925 + 5 ALA 4 ALA 7 -0.32505 + 6 ALA 5 ALA 7 -0.89355 + 7 ALA 5 ALA 8 -0.37435 + 8 ALA 6 ALA 8 -1.38414 + 9 ALA 6 ALA 9 -0.82190 + 10 ALA 7 ALA 9 -1.69421 + 11 ALA 7 ALA 10 -0.42245 + 12 ALA 8 ALA 10 -0.81185 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61933 + 2 ALA 3 ALA 5 -1.24662 + 3 ALA 3 ALA 6 -0.49961 + 4 ALA 4 ALA 6 -1.14925 + 5 ALA 4 ALA 7 -0.32505 + 6 ALA 5 ALA 7 -0.89355 + 7 ALA 5 ALA 8 -0.37435 + 8 ALA 6 ALA 8 -1.38414 + 9 ALA 6 ALA 9 -0.82190 + 10 ALA 7 ALA 9 -1.69421 + 11 ALA 7 ALA 10 -0.42245 + 12 ALA 8 ALA 10 -0.81185 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.7957542923359 + VDW energy between peptide-group centers: -14.4416731966114 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.43995 + 2 ALA 3 ALA 6 -0.64968 + 3 ALA 4 ALA 6 -1.26807 + 4 ALA 4 ALA 7 -0.71830 + 5 ALA 5 ALA 7 -1.63402 + 6 ALA 5 ALA 8 -0.65853 + 7 ALA 6 ALA 8 -1.19366 + 8 ALA 6 ALA 9 -0.65468 + 9 ALA 7 ALA 9 -1.47826 + 10 ALA 8 ALA 10 -0.70745 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.43995 + 2 ALA 3 ALA 6 -0.64968 + 3 ALA 4 ALA 6 -1.26807 + 4 ALA 4 ALA 7 -0.71830 + 5 ALA 5 ALA 7 -1.63402 + 6 ALA 5 ALA 8 -0.65853 + 7 ALA 6 ALA 8 -1.19366 + 8 ALA 6 ALA 9 -0.65468 + 9 ALA 7 ALA 9 -1.47826 + 10 ALA 8 ALA 10 -0.70745 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2099965439477 + VDW energy between peptide-group centers: -14.3803788002420 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.17909 + 2 ALA 3 ALA 6 -0.55873 + 3 ALA 4 ALA 6 -1.31412 + 4 ALA 4 ALA 7 -0.77515 + 5 ALA 5 ALA 7 -1.41730 + 6 ALA 5 ALA 8 -0.81304 + 7 ALA 6 ALA 8 -1.46935 + 8 ALA 6 ALA 9 -0.67336 + 9 ALA 7 ALA 9 -1.31768 + 10 ALA 8 ALA 10 -0.53252 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.17909 + 2 ALA 3 ALA 6 -0.55873 + 3 ALA 4 ALA 6 -1.31412 + 4 ALA 4 ALA 7 -0.77515 + 5 ALA 5 ALA 7 -1.41730 + 6 ALA 5 ALA 8 -0.81304 + 7 ALA 6 ALA 8 -1.46935 + 8 ALA 6 ALA 9 -0.67336 + 9 ALA 7 ALA 9 -1.31768 + 10 ALA 8 ALA 10 -0.53252 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 7978.36 +Momenta zeroed out, time 7978.36 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 15 ALA 17 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8553195108510 + VDW energy between peptide-group centers: -13.3538115589599 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.22686 + 2 ALA 3 ALA 6 -0.50590 + 3 ALA 4 ALA 6 -1.36836 + 4 ALA 4 ALA 7 -0.49222 + 5 ALA 5 ALA 7 -1.27249 + 6 ALA 5 ALA 8 -0.48274 + 7 ALA 6 ALA 8 -1.43606 + 8 ALA 6 ALA 9 -0.49571 + 9 ALA 7 ALA 9 -1.29710 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.22686 + 2 ALA 3 ALA 6 -0.50590 + 3 ALA 4 ALA 6 -1.36836 + 4 ALA 4 ALA 7 -0.49222 + 5 ALA 5 ALA 7 -1.27249 + 6 ALA 5 ALA 8 -0.48274 + 7 ALA 6 ALA 8 -1.43606 + 8 ALA 6 ALA 9 -0.49571 + 9 ALA 7 ALA 9 -1.29710 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 D 12 ALA 14 + 16 ALA 13 ALA 15 + 17 ALA 14 ALA 16 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.0231901262199 + VDW energy between peptide-group centers: -15.1163085646710 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16612 + 2 ALA 3 ALA 6 -0.55324 + 3 ALA 4 ALA 6 -1.20111 + 4 ALA 4 ALA 7 -0.31248 + 5 ALA 5 ALA 7 -0.95933 + 6 ALA 5 ALA 8 -0.51176 + 7 ALA 6 ALA 8 -1.41401 + 8 ALA 6 ALA 9 -0.60545 + 9 ALA 7 ALA 9 -0.97958 + 10 ALA 8 ALA 10 -0.69333 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16612 + 2 ALA 3 ALA 6 -0.55324 + 3 ALA 4 ALA 6 -1.20111 + 4 ALA 4 ALA 7 -0.31248 + 5 ALA 5 ALA 7 -0.95933 + 6 ALA 5 ALA 8 -0.51176 + 7 ALA 6 ALA 8 -1.41401 + 8 ALA 6 ALA 9 -0.60545 + 9 ALA 7 ALA 9 -0.97958 + 10 ALA 8 ALA 10 -0.69333 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1379994294034 + VDW energy between peptide-group centers: -12.9863944186556 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.46347 + 2 ALA 3 ALA 6 -0.67377 + 3 ALA 4 ALA 6 -1.36406 + 4 ALA 4 ALA 7 -0.61877 + 5 ALA 5 ALA 7 -1.51734 + 6 ALA 5 ALA 8 -0.73339 + 7 ALA 6 ALA 8 -1.36749 + 8 ALA 6 ALA 9 -0.79233 + 9 ALA 7 ALA 9 -1.36966 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.46347 + 2 ALA 3 ALA 6 -0.67377 + 3 ALA 4 ALA 6 -1.36406 + 4 ALA 4 ALA 7 -0.61877 + 5 ALA 5 ALA 7 -1.51734 + 6 ALA 5 ALA 8 -0.73339 + 7 ALA 6 ALA 8 -1.36749 + 8 ALA 6 ALA 9 -0.79233 + 9 ALA 7 ALA 9 -1.36966 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8148220499787 + VDW energy between peptide-group centers: -14.6890435086353 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16007 + 2 ALA 3 ALA 6 -0.63504 + 3 ALA 4 ALA 6 -1.40447 + 4 ALA 4 ALA 7 -0.71219 + 5 ALA 5 ALA 7 -1.44125 + 6 ALA 5 ALA 8 -0.50993 + 7 ALA 6 ALA 8 -1.06924 + 8 ALA 6 ALA 9 -0.43623 + 9 ALA 7 ALA 9 -1.16744 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16007 + 2 ALA 3 ALA 6 -0.63504 + 3 ALA 4 ALA 6 -1.40447 + 4 ALA 4 ALA 7 -0.71219 + 5 ALA 5 ALA 7 -1.44125 + 6 ALA 5 ALA 8 -0.50993 + 7 ALA 6 ALA 8 -1.06924 + 8 ALA 6 ALA 9 -0.43623 + 9 ALA 7 ALA 9 -1.16744 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1745222258401 + VDW energy between peptide-group centers: -16.5808022940473 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.47035 + 2 ALA 3 ALA 6 -0.59884 + 3 ALA 4 ALA 6 -1.26239 + 4 ALA 4 ALA 7 -0.54891 + 5 ALA 5 ALA 7 -1.18142 + 6 ALA 5 ALA 8 -0.46101 + 7 ALA 6 ALA 8 -1.07919 + 8 ALA 7 ALA 9 -0.83488 + 9 ALA 8 ALA 10 -0.71905 + 10 ALA 13 ALA 15 -0.55595 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.47035 + 2 ALA 3 ALA 6 -0.59884 + 3 ALA 4 ALA 6 -1.26239 + 4 ALA 4 ALA 7 -0.54891 + 5 ALA 5 ALA 7 -1.18142 + 6 ALA 5 ALA 8 -0.46101 + 7 ALA 6 ALA 8 -1.07919 + 8 ALA 7 ALA 9 -0.83488 + 9 ALA 8 ALA 10 -0.71905 + 10 ALA 13 ALA 15 -0.55595 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9065093535449 + VDW energy between peptide-group centers: -14.4351441541964 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.49119 + 2 ALA 3 ALA 6 -0.58904 + 3 ALA 4 ALA 6 -1.24694 + 4 ALA 4 ALA 7 -0.74359 + 5 ALA 5 ALA 7 -1.76699 + 6 ALA 5 ALA 8 -0.67236 + 7 ALA 6 ALA 8 -1.11889 + 8 ALA 6 ALA 9 -0.32463 + 9 ALA 7 ALA 9 -1.05488 + 10 ALA 7 ALA 10 -0.43241 + 11 ALA 8 ALA 10 -1.11282 + 12 ALA 13 ALA 15 -0.54192 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.49119 + 2 ALA 3 ALA 6 -0.58904 + 3 ALA 4 ALA 6 -1.24694 + 4 ALA 4 ALA 7 -0.74359 + 5 ALA 5 ALA 7 -1.76699 + 6 ALA 5 ALA 8 -0.67236 + 7 ALA 6 ALA 8 -1.11889 + 8 ALA 6 ALA 9 -0.32463 + 9 ALA 7 ALA 9 -1.05488 + 10 ALA 7 ALA 10 -0.43241 + 11 ALA 8 ALA 10 -1.11282 + 12 ALA 13 ALA 15 -0.54192 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 3 ALA 7 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6986794705968 + VDW energy between peptide-group centers: -16.7931065238791 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86407 + 2 ALA 3 ALA 6 -0.48463 + 3 ALA 4 ALA 6 -1.58260 + 4 ALA 4 ALA 7 -0.76160 + 5 ALA 5 ALA 7 -1.20478 + 6 ALA 5 ALA 8 -0.56316 + 7 ALA 6 ALA 8 -1.31842 + 8 ALA 6 ALA 9 -0.57777 + 9 ALA 7 ALA 9 -1.10889 + 10 ALA 7 ALA 10 -0.56733 + 11 ALA 8 ALA 10 -1.21955 + 12 ALA 13 ALA 15 -0.64507 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86407 + 2 ALA 3 ALA 6 -0.48463 + 3 ALA 4 ALA 6 -1.58260 + 4 ALA 4 ALA 7 -0.76160 + 5 ALA 5 ALA 7 -1.20478 + 6 ALA 5 ALA 8 -0.56316 + 7 ALA 6 ALA 8 -1.31842 + 8 ALA 6 ALA 9 -0.57777 + 9 ALA 7 ALA 9 -1.10889 + 10 ALA 7 ALA 10 -0.56733 + 11 ALA 8 ALA 10 -1.21955 + 12 ALA 13 ALA 15 -0.64507 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7613265465004 + VDW energy between peptide-group centers: -15.7011634669110 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.23075 + 2 ALA 3 ALA 6 -0.68108 + 3 ALA 4 ALA 6 -1.47511 + 4 ALA 4 ALA 7 -0.70474 + 5 ALA 5 ALA 7 -1.26807 + 6 ALA 5 ALA 8 -0.40355 + 7 ALA 6 ALA 8 -0.93581 + 8 ALA 6 ALA 9 -0.49132 + 9 ALA 7 ALA 9 -1.39801 + 10 ALA 7 ALA 10 -0.33045 + 11 ALA 8 ALA 10 -0.67794 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.23075 + 2 ALA 3 ALA 6 -0.68108 + 3 ALA 4 ALA 6 -1.47511 + 4 ALA 4 ALA 7 -0.70474 + 5 ALA 5 ALA 7 -1.26807 + 6 ALA 5 ALA 8 -0.40355 + 7 ALA 6 ALA 8 -0.93581 + 8 ALA 6 ALA 9 -0.49132 + 9 ALA 7 ALA 9 -1.39801 + 10 ALA 7 ALA 10 -0.33045 + 11 ALA 8 ALA 10 -0.67794 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 D 12 ALA 14 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9329696430642 + VDW energy between peptide-group centers: -13.6060441758361 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.49963 + 2 ALA 3 ALA 6 -0.83754 + 3 ALA 4 ALA 6 -1.45146 + 4 ALA 4 ALA 7 -0.46227 + 5 ALA 5 ALA 7 -1.13049 + 6 ALA 5 ALA 8 -0.46244 + 7 ALA 6 ALA 8 -1.44897 + 8 ALA 6 ALA 9 -0.62732 + 9 ALA 7 ALA 9 -1.35152 + 10 ALA 8 ALA 10 -0.66387 + 11 ALA 14 ALA 16 -1.29985 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.49963 + 2 ALA 3 ALA 6 -0.83754 + 3 ALA 4 ALA 6 -1.45146 + 4 ALA 4 ALA 7 -0.46227 + 5 ALA 5 ALA 7 -1.13049 + 6 ALA 5 ALA 8 -0.46244 + 7 ALA 6 ALA 8 -1.44897 + 8 ALA 6 ALA 9 -0.62732 + 9 ALA 7 ALA 9 -1.35152 + 10 ALA 8 ALA 10 -0.66387 + 11 ALA 14 ALA 16 -1.29985 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 18 ALA 21 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0522009665536 + VDW energy between peptide-group centers: -11.4898036627513 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.08014 + 2 ALA 3 ALA 6 -0.39592 + 3 ALA 4 ALA 6 -1.03079 + 4 ALA 4 ALA 7 -0.41045 + 5 ALA 5 ALA 7 -1.20528 + 6 ALA 5 ALA 8 -0.56683 + 7 ALA 6 ALA 8 -1.43794 + 8 ALA 6 ALA 9 -0.83419 + 9 ALA 7 ALA 9 -1.37930 + 10 ALA 19 ALA 21 -2.07108 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.08014 + 2 ALA 3 ALA 6 -0.39592 + 3 ALA 4 ALA 6 -1.03079 + 4 ALA 4 ALA 7 -0.41045 + 5 ALA 5 ALA 7 -1.20528 + 6 ALA 5 ALA 8 -0.56683 + 7 ALA 6 ALA 8 -1.43794 + 8 ALA 6 ALA 9 -0.83419 + 9 ALA 7 ALA 9 -1.37930 + 10 ALA 19 ALA 21 -2.07108 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 8073.61 +Momenta zeroed out, time 8073.61 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 16 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7898966491775 + VDW energy between peptide-group centers: -15.9146197125173 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19031 + 2 ALA 3 ALA 6 -0.42993 + 3 ALA 4 ALA 6 -1.09082 + 4 ALA 4 ALA 7 -0.54699 + 5 ALA 5 ALA 7 -1.45205 + 6 ALA 5 ALA 8 -0.81766 + 7 ALA 6 ALA 8 -1.45674 + 8 ALA 6 ALA 9 -0.54944 + 9 ALA 7 ALA 9 -1.11259 + 10 ALA 13 ALA 15 -0.52108 + 11 ALA 13 ALA 16 -0.33843 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19031 + 2 ALA 3 ALA 6 -0.42993 + 3 ALA 4 ALA 6 -1.09082 + 4 ALA 4 ALA 7 -0.54699 + 5 ALA 5 ALA 7 -1.45205 + 6 ALA 5 ALA 8 -0.81766 + 7 ALA 6 ALA 8 -1.45674 + 8 ALA 6 ALA 9 -0.54944 + 9 ALA 7 ALA 9 -1.11259 + 10 ALA 13 ALA 15 -0.52108 + 11 ALA 13 ALA 16 -0.33843 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 13 ALA 15 + 23 ALA 13 ALA 16 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 16 ALA 18 + 27 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4323648671682 + VDW energy between peptide-group centers: -14.8671908745684 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.94818 + 2 ALA 3 ALA 6 -0.42862 + 3 ALA 4 ALA 6 -1.51565 + 4 ALA 4 ALA 7 -0.81016 + 5 ALA 5 ALA 7 -1.55153 + 6 ALA 5 ALA 8 -0.76411 + 7 ALA 6 ALA 8 -1.37271 + 8 ALA 6 ALA 9 -0.61334 + 9 ALA 7 ALA 9 -1.22381 + 10 ALA 8 ALA 10 -0.64673 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.94818 + 2 ALA 3 ALA 6 -0.42862 + 3 ALA 4 ALA 6 -1.51565 + 4 ALA 4 ALA 7 -0.81016 + 5 ALA 5 ALA 7 -1.55153 + 6 ALA 5 ALA 8 -0.76411 + 7 ALA 6 ALA 8 -1.37271 + 8 ALA 6 ALA 9 -0.61334 + 9 ALA 7 ALA 9 -1.22381 + 10 ALA 8 ALA 10 -0.64673 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 11 ALA 13 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 16 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6359332387203 + VDW energy between peptide-group centers: -15.7859435635856 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.86264 + 2 ALA 3 ALA 6 -0.33929 + 3 ALA 4 ALA 6 -1.24928 + 4 ALA 4 ALA 7 -0.76880 + 5 ALA 5 ALA 7 -1.54455 + 6 ALA 5 ALA 8 -0.54425 + 7 ALA 6 ALA 8 -1.06641 + 8 ALA 6 ALA 9 -0.46475 + 9 ALA 7 ALA 9 -1.28131 + 10 ALA 7 ALA 10 -0.42025 + 11 ALA 8 ALA 10 -0.88158 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.86264 + 2 ALA 3 ALA 6 -0.33929 + 3 ALA 4 ALA 6 -1.24928 + 4 ALA 4 ALA 7 -0.76880 + 5 ALA 5 ALA 7 -1.54455 + 6 ALA 5 ALA 8 -0.54425 + 7 ALA 6 ALA 8 -1.06641 + 8 ALA 6 ALA 9 -0.46475 + 9 ALA 7 ALA 9 -1.28131 + 10 ALA 7 ALA 10 -0.42025 + 11 ALA 8 ALA 10 -0.88158 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + 20 ALA 14 ALA 16 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8850858154770 + VDW energy between peptide-group centers: -15.1597742852559 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55657 + 2 ALA 3 ALA 5 -1.22407 + 3 ALA 3 ALA 6 -0.74904 + 4 ALA 4 ALA 6 -1.48462 + 5 ALA 4 ALA 7 -0.73251 + 6 ALA 5 ALA 7 -1.22533 + 7 ALA 5 ALA 8 -0.53496 + 8 ALA 6 ALA 8 -1.30392 + 9 ALA 6 ALA 9 -0.48710 + 10 ALA 7 ALA 9 -1.26493 + 11 ALA 7 ALA 10 -0.43548 + 12 ALA 8 ALA 10 -1.12174 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55657 + 2 ALA 3 ALA 5 -1.22407 + 3 ALA 3 ALA 6 -0.74904 + 4 ALA 4 ALA 6 -1.48462 + 5 ALA 4 ALA 7 -0.73251 + 6 ALA 5 ALA 7 -1.22533 + 7 ALA 5 ALA 8 -0.53496 + 8 ALA 6 ALA 8 -1.30392 + 9 ALA 6 ALA 9 -0.48710 + 10 ALA 7 ALA 9 -1.26493 + 11 ALA 7 ALA 10 -0.43548 + 12 ALA 8 ALA 10 -1.12174 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3111479407534 + VDW energy between peptide-group centers: -15.2731052993253 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.42252 + 2 ALA 3 ALA 6 -0.57179 + 3 ALA 4 ALA 6 -0.99536 + 4 ALA 4 ALA 7 -0.58757 + 5 ALA 5 ALA 7 -1.62023 + 6 ALA 5 ALA 8 -0.71109 + 7 ALA 6 ALA 8 -1.22423 + 8 ALA 6 ALA 9 -0.61286 + 9 ALA 7 ALA 9 -1.28850 + 10 ALA 7 ALA 10 -0.41359 + 11 ALA 8 ALA 10 -0.79938 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.42252 + 2 ALA 3 ALA 6 -0.57179 + 3 ALA 4 ALA 6 -0.99536 + 4 ALA 4 ALA 7 -0.58757 + 5 ALA 5 ALA 7 -1.62023 + 6 ALA 5 ALA 8 -0.71109 + 7 ALA 6 ALA 8 -1.22423 + 8 ALA 6 ALA 9 -0.61286 + 9 ALA 7 ALA 9 -1.28850 + 10 ALA 7 ALA 10 -0.41359 + 11 ALA 8 ALA 10 -0.79938 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.0088709431143 + VDW energy between peptide-group centers: -15.6186763937100 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70514 + 2 ALA 3 ALA 5 -1.22318 + 3 ALA 3 ALA 6 -0.70434 + 4 ALA 4 ALA 6 -1.55153 + 5 ALA 4 ALA 7 -0.76589 + 6 ALA 5 ALA 7 -1.33183 + 7 ALA 5 ALA 8 -0.67843 + 8 ALA 6 ALA 8 -1.37026 + 9 ALA 6 ALA 9 -0.84976 + 10 ALA 7 ALA 9 -1.44780 + 11 ALA 7 ALA 10 -0.33691 + 12 ALA 8 ALA 10 -0.68190 + 13 ALA 18 ALA 20 -1.54389 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70514 + 2 ALA 3 ALA 5 -1.22318 + 3 ALA 3 ALA 6 -0.70434 + 4 ALA 4 ALA 6 -1.55153 + 5 ALA 4 ALA 7 -0.76589 + 6 ALA 5 ALA 7 -1.33183 + 7 ALA 5 ALA 8 -0.67843 + 8 ALA 6 ALA 8 -1.37026 + 9 ALA 6 ALA 9 -0.84976 + 10 ALA 7 ALA 9 -1.44780 + 11 ALA 7 ALA 10 -0.33691 + 12 ALA 8 ALA 10 -0.68190 + 13 ALA 18 ALA 20 -1.54389 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + 20 ALA 13 ALA 16 + 21 ALA 14 ALA 16 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3348309098571 + VDW energy between peptide-group centers: -16.6873912811980 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60009 + 2 ALA 3 ALA 5 -1.44358 + 3 ALA 3 ALA 6 -0.65282 + 4 ALA 4 ALA 6 -1.17562 + 5 ALA 4 ALA 7 -0.59254 + 6 ALA 5 ALA 7 -1.50934 + 7 ALA 5 ALA 8 -0.53494 + 8 ALA 6 ALA 8 -0.97803 + 9 ALA 6 ALA 9 -0.39349 + 10 ALA 7 ALA 9 -1.11739 + 11 ALA 8 ALA 10 -0.80235 + 12 ALA 14 ALA 16 -0.64106 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60009 + 2 ALA 3 ALA 5 -1.44358 + 3 ALA 3 ALA 6 -0.65282 + 4 ALA 4 ALA 6 -1.17562 + 5 ALA 4 ALA 7 -0.59254 + 6 ALA 5 ALA 7 -1.50934 + 7 ALA 5 ALA 8 -0.53494 + 8 ALA 6 ALA 8 -0.97803 + 9 ALA 6 ALA 9 -0.39349 + 10 ALA 7 ALA 9 -1.11739 + 11 ALA 8 ALA 10 -0.80235 + 12 ALA 14 ALA 16 -0.64106 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 16 + 22 ALA 14 ALA 16 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0697157016387 + VDW energy between peptide-group centers: -16.8251869233386 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75931 + 2 ALA 2 ALA 5 -0.32759 + 3 ALA 3 ALA 5 -1.42669 + 4 ALA 3 ALA 6 -0.63387 + 5 ALA 4 ALA 6 -1.15332 + 6 ALA 4 ALA 7 -0.57936 + 7 ALA 5 ALA 7 -1.34863 + 8 ALA 5 ALA 8 -0.71162 + 9 ALA 6 ALA 8 -1.42757 + 10 ALA 6 ALA 9 -0.52777 + 11 ALA 7 ALA 9 -1.08676 + 12 ALA 8 ALA 10 -0.67833 + 13 ALA 14 ALA 16 -0.59296 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75931 + 2 ALA 2 ALA 5 -0.32759 + 3 ALA 3 ALA 5 -1.42669 + 4 ALA 3 ALA 6 -0.63387 + 5 ALA 4 ALA 6 -1.15332 + 6 ALA 4 ALA 7 -0.57936 + 7 ALA 5 ALA 7 -1.34863 + 8 ALA 5 ALA 8 -0.71162 + 9 ALA 6 ALA 8 -1.42757 + 10 ALA 6 ALA 9 -0.52777 + 11 ALA 7 ALA 9 -1.08676 + 12 ALA 8 ALA 10 -0.67833 + 13 ALA 14 ALA 16 -0.59296 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 13 ALA 16 + 22 ALA 14 ALA 16 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4206929510394 + VDW energy between peptide-group centers: -16.6020855594870 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79479 + 2 ALA 2 ALA 5 -0.34458 + 3 ALA 3 ALA 5 -1.32795 + 4 ALA 3 ALA 6 -0.67230 + 5 ALA 4 ALA 6 -1.29175 + 6 ALA 4 ALA 7 -0.61818 + 7 ALA 5 ALA 7 -1.37227 + 8 ALA 5 ALA 8 -0.76669 + 9 ALA 6 ALA 8 -1.38672 + 10 ALA 6 ALA 9 -0.61515 + 11 ALA 7 ALA 9 -1.21402 + 12 ALA 8 ALA 10 -0.71997 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79479 + 2 ALA 2 ALA 5 -0.34458 + 3 ALA 3 ALA 5 -1.32795 + 4 ALA 3 ALA 6 -0.67230 + 5 ALA 4 ALA 6 -1.29175 + 6 ALA 4 ALA 7 -0.61818 + 7 ALA 5 ALA 7 -1.37227 + 8 ALA 5 ALA 8 -0.76669 + 9 ALA 6 ALA 8 -1.38672 + 10 ALA 6 ALA 9 -0.61515 + 11 ALA 7 ALA 9 -1.21402 + 12 ALA 8 ALA 10 -0.71997 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 13 ALA 16 + 20 ALA 14 ALA 16 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.6041659470931 + VDW energy between peptide-group centers: -14.1097029576508 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.96050 + 2 ALA 2 ALA 5 -0.39548 + 3 ALA 3 ALA 5 -1.36539 + 4 ALA 3 ALA 6 -0.68454 + 5 ALA 4 ALA 6 -1.45176 + 6 ALA 4 ALA 7 -0.79128 + 7 ALA 5 ALA 7 -1.45697 + 8 ALA 5 ALA 8 -0.85414 + 9 ALA 6 ALA 8 -1.47902 + 10 ALA 6 ALA 9 -0.91327 + 11 ALA 7 ALA 9 -1.50879 + 12 ALA 8 ALA 10 -0.59474 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.96050 + 2 ALA 2 ALA 5 -0.39548 + 3 ALA 3 ALA 5 -1.36539 + 4 ALA 3 ALA 6 -0.68454 + 5 ALA 4 ALA 6 -1.45176 + 6 ALA 4 ALA 7 -0.79128 + 7 ALA 5 ALA 7 -1.45697 + 8 ALA 5 ALA 8 -0.85414 + 9 ALA 6 ALA 8 -1.47902 + 10 ALA 6 ALA 9 -0.91327 + 11 ALA 7 ALA 9 -1.50879 + 12 ALA 8 ALA 10 -0.59474 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 8154.43 +Momenta zeroed out, time 8154.43 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 D 12 ALA 14 + 19 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7180668841245 + VDW energy between peptide-group centers: -14.7865128428001 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71183 + 2 ALA 2 ALA 5 -0.31174 + 3 ALA 3 ALA 5 -1.29494 + 4 ALA 3 ALA 6 -0.61055 + 5 ALA 4 ALA 6 -1.25927 + 6 ALA 4 ALA 7 -0.54936 + 7 ALA 5 ALA 7 -1.36600 + 8 ALA 5 ALA 8 -0.61010 + 9 ALA 6 ALA 8 -1.26992 + 10 ALA 6 ALA 9 -0.58050 + 11 ALA 7 ALA 9 -1.24860 + 12 ALA 8 ALA 10 -0.54087 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71183 + 2 ALA 2 ALA 5 -0.31174 + 3 ALA 3 ALA 5 -1.29494 + 4 ALA 3 ALA 6 -0.61055 + 5 ALA 4 ALA 6 -1.25927 + 6 ALA 4 ALA 7 -0.54936 + 7 ALA 5 ALA 7 -1.36600 + 8 ALA 5 ALA 8 -0.61010 + 9 ALA 6 ALA 8 -1.26992 + 10 ALA 6 ALA 9 -0.58050 + 11 ALA 7 ALA 9 -1.24860 + 12 ALA 8 ALA 10 -0.54087 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 11 ALA 13 + 16 D 12 ALA 14 + 17 ALA 13 ALA 15 + 18 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2254929419633 + VDW energy between peptide-group centers: -13.4302982096245 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.16368 + 2 ALA 3 ALA 6 -0.66329 + 3 ALA 4 ALA 6 -1.27489 + 4 ALA 4 ALA 7 -0.35581 + 5 ALA 5 ALA 7 -0.89436 + 6 ALA 6 ALA 8 -1.14500 + 7 ALA 6 ALA 9 -0.66724 + 8 ALA 7 ALA 9 -1.69331 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.16368 + 2 ALA 3 ALA 6 -0.66329 + 3 ALA 4 ALA 6 -1.27489 + 4 ALA 4 ALA 7 -0.35581 + 5 ALA 5 ALA 7 -0.89436 + 6 ALA 6 ALA 8 -1.14500 + 7 ALA 6 ALA 9 -0.66724 + 8 ALA 7 ALA 9 -1.69331 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.77210136598856 + VDW energy between peptide-group centers: -12.1916967338941 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.96534 + 2 ALA 3 ALA 6 -0.79977 + 3 ALA 4 ALA 6 -1.21966 + 4 ALA 5 ALA 7 -0.87389 + 5 ALA 5 ALA 8 -0.32537 + 6 ALA 6 ALA 8 -1.09759 + 7 ALA 6 ALA 9 -0.44706 + 8 ALA 7 ALA 9 -0.95512 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.96534 + 2 ALA 3 ALA 6 -0.79977 + 3 ALA 4 ALA 6 -1.21966 + 4 ALA 5 ALA 7 -0.87389 + 5 ALA 5 ALA 8 -0.32537 + 6 ALA 6 ALA 8 -1.09759 + 7 ALA 6 ALA 9 -0.44706 + 8 ALA 7 ALA 9 -0.95512 + UNRES seq: +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0232021294421 + VDW energy between peptide-group centers: -11.7030632532953 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.64883 + 2 ALA 3 ALA 6 -0.89243 + 3 ALA 4 ALA 6 -1.58407 + 4 ALA 4 ALA 7 -0.63556 + 5 ALA 5 ALA 7 -1.47706 + 6 ALA 5 ALA 8 -0.66384 + 7 ALA 6 ALA 8 -1.25792 + 8 ALA 6 ALA 9 -0.53131 + 9 ALA 7 ALA 9 -1.08232 + 10 ALA 8 ALA 10 -0.51079 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.64883 + 2 ALA 3 ALA 6 -0.89243 + 3 ALA 4 ALA 6 -1.58407 + 4 ALA 4 ALA 7 -0.63556 + 5 ALA 5 ALA 7 -1.47706 + 6 ALA 5 ALA 8 -0.66384 + 7 ALA 6 ALA 8 -1.25792 + 8 ALA 6 ALA 9 -0.53131 + 9 ALA 7 ALA 9 -1.08232 + 10 ALA 8 ALA 10 -0.51079 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 13 ALA 15 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7557626467524 + VDW energy between peptide-group centers: -13.5522548975490 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.15768 + 2 ALA 3 ALA 6 -0.58680 + 3 ALA 4 ALA 6 -1.39313 + 4 ALA 4 ALA 7 -0.95032 + 5 ALA 5 ALA 7 -1.62854 + 6 ALA 5 ALA 8 -0.71972 + 7 ALA 6 ALA 8 -1.10426 + 8 ALA 6 ALA 9 -0.51010 + 9 ALA 7 ALA 9 -1.22778 + 10 ALA 8 ALA 10 -0.56170 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.15768 + 2 ALA 3 ALA 6 -0.58680 + 3 ALA 4 ALA 6 -1.39313 + 4 ALA 4 ALA 7 -0.95032 + 5 ALA 5 ALA 7 -1.62854 + 6 ALA 5 ALA 8 -0.71972 + 7 ALA 6 ALA 8 -1.10426 + 8 ALA 6 ALA 9 -0.51010 + 9 ALA 7 ALA 9 -1.22778 + 10 ALA 8 ALA 10 -0.56170 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0546433703130 + VDW energy between peptide-group centers: -13.8806331887198 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63730 + 2 ALA 3 ALA 5 -1.03738 + 3 ALA 3 ALA 6 -0.49073 + 4 ALA 4 ALA 6 -1.40928 + 5 ALA 4 ALA 7 -0.94536 + 6 ALA 5 ALA 7 -1.44721 + 7 ALA 5 ALA 8 -0.53735 + 8 ALA 6 ALA 8 -0.93518 + 9 ALA 6 ALA 9 -0.47675 + 10 ALA 7 ALA 9 -1.50450 + 11 ALA 7 ALA 10 -0.41633 + 12 ALA 8 ALA 10 -0.95015 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63730 + 2 ALA 3 ALA 5 -1.03738 + 3 ALA 3 ALA 6 -0.49073 + 4 ALA 4 ALA 6 -1.40928 + 5 ALA 4 ALA 7 -0.94536 + 6 ALA 5 ALA 7 -1.44721 + 7 ALA 5 ALA 8 -0.53735 + 8 ALA 6 ALA 8 -0.93518 + 9 ALA 6 ALA 9 -0.47675 + 10 ALA 7 ALA 9 -1.50450 + 11 ALA 7 ALA 10 -0.41633 + 12 ALA 8 ALA 10 -0.95015 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4631674125572 + VDW energy between peptide-group centers: -12.7963499124430 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.89364 + 2 ALA 3 ALA 5 -0.76836 + 3 ALA 3 ALA 6 -0.30347 + 4 ALA 4 ALA 6 -1.50897 + 5 ALA 4 ALA 7 -0.57925 + 6 ALA 5 ALA 7 -1.16286 + 7 ALA 5 ALA 8 -0.48509 + 8 ALA 6 ALA 8 -1.42191 + 9 ALA 6 ALA 9 -0.72467 + 10 ALA 7 ALA 9 -1.48023 + 11 ALA 7 ALA 10 -0.72625 + 12 ALA 8 ALA 10 -1.25652 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.89364 + 2 ALA 3 ALA 5 -0.76836 + 3 ALA 3 ALA 6 -0.30347 + 4 ALA 4 ALA 6 -1.50897 + 5 ALA 4 ALA 7 -0.57925 + 6 ALA 5 ALA 7 -1.16286 + 7 ALA 5 ALA 8 -0.48509 + 8 ALA 6 ALA 8 -1.42191 + 9 ALA 6 ALA 9 -0.72467 + 10 ALA 7 ALA 9 -1.48023 + 11 ALA 7 ALA 10 -0.72625 + 12 ALA 8 ALA 10 -1.25652 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 17 ALA 19 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.5300555871899 + VDW energy between peptide-group centers: -13.3181281120684 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.36916 + 2 ALA 3 ALA 6 -0.31027 + 3 ALA 4 ALA 6 -0.76287 + 4 ALA 4 ALA 7 -0.40403 + 5 ALA 5 ALA 7 -1.45889 + 6 ALA 5 ALA 8 -0.43814 + 7 ALA 6 ALA 8 -0.88780 + 8 ALA 6 ALA 9 -0.45984 + 9 ALA 7 ALA 9 -1.66783 + 10 ALA 7 ALA 10 -0.41460 + 11 ALA 8 ALA 10 -0.86223 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.36916 + 2 ALA 3 ALA 6 -0.31027 + 3 ALA 4 ALA 6 -0.76287 + 4 ALA 4 ALA 7 -0.40403 + 5 ALA 5 ALA 7 -1.45889 + 6 ALA 5 ALA 8 -0.43814 + 7 ALA 6 ALA 8 -0.88780 + 8 ALA 6 ALA 9 -0.45984 + 9 ALA 7 ALA 9 -1.66783 + 10 ALA 7 ALA 10 -0.41460 + 11 ALA 8 ALA 10 -0.86223 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.0536054634296 + VDW energy between peptide-group centers: -13.1495993301051 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.40625 + 2 ALA 3 ALA 6 -0.71518 + 3 ALA 4 ALA 6 -1.26002 + 4 ALA 4 ALA 7 -0.54974 + 5 ALA 5 ALA 7 -1.24999 + 6 ALA 5 ALA 8 -0.72872 + 7 ALA 6 ALA 8 -1.56702 + 8 ALA 6 ALA 9 -0.47780 + 9 ALA 7 ALA 9 -0.99826 + 10 ALA 8 ALA 10 -0.58495 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.40625 + 2 ALA 3 ALA 6 -0.71518 + 3 ALA 4 ALA 6 -1.26002 + 4 ALA 4 ALA 7 -0.54974 + 5 ALA 5 ALA 7 -1.24999 + 6 ALA 5 ALA 8 -0.72872 + 7 ALA 6 ALA 8 -1.56702 + 8 ALA 6 ALA 9 -0.47780 + 9 ALA 7 ALA 9 -0.99826 + 10 ALA 8 ALA 10 -0.58495 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.54520247866741 + VDW energy between peptide-group centers: -13.7434304448479 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.36873 + 2 ALA 3 ALA 6 -0.52331 + 3 ALA 4 ALA 6 -1.11151 + 4 ALA 4 ALA 7 -0.52973 + 5 ALA 5 ALA 7 -1.31940 + 6 ALA 5 ALA 8 -0.42224 + 7 ALA 6 ALA 8 -0.81373 + 8 ALA 6 ALA 9 -0.42820 + 9 ALA 7 ALA 9 -1.25696 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.36873 + 2 ALA 3 ALA 6 -0.52331 + 3 ALA 4 ALA 6 -1.11151 + 4 ALA 4 ALA 7 -0.52973 + 5 ALA 5 ALA 7 -1.31940 + 6 ALA 5 ALA 8 -0.42224 + 7 ALA 6 ALA 8 -0.81373 + 8 ALA 6 ALA 9 -0.42820 + 9 ALA 7 ALA 9 -1.25696 +Helix 1 3 9 + UNRES seq: + helix 4 10 +Velocities reset to random values, time 8236.20 +Momenta zeroed out, time 8236.20 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.35581343930475 + VDW energy between peptide-group centers: -12.8948931061523 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.07487 + 2 ALA 3 ALA 6 -0.31399 + 3 ALA 4 ALA 6 -0.82310 + 4 ALA 4 ALA 7 -0.38825 + 5 ALA 5 ALA 7 -1.26143 + 6 ALA 5 ALA 8 -0.35148 + 7 ALA 6 ALA 8 -0.84537 + 8 ALA 6 ALA 9 -0.51316 + 9 ALA 7 ALA 9 -1.74208 + 10 ALA 8 ALA 10 -0.54322 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.07487 + 2 ALA 3 ALA 6 -0.31399 + 3 ALA 4 ALA 6 -0.82310 + 4 ALA 4 ALA 7 -0.38825 + 5 ALA 5 ALA 7 -1.26143 + 6 ALA 5 ALA 8 -0.35148 + 7 ALA 6 ALA 8 -0.84537 + 8 ALA 6 ALA 9 -0.51316 + 9 ALA 7 ALA 9 -1.74208 + 10 ALA 8 ALA 10 -0.54322 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6512342879140 + VDW energy between peptide-group centers: -11.6373713153472 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.37868 + 2 ALA 3 ALA 6 -0.73967 + 3 ALA 4 ALA 6 -1.47728 + 4 ALA 4 ALA 7 -0.45747 + 5 ALA 5 ALA 7 -1.10869 + 6 ALA 5 ALA 8 -0.37778 + 7 ALA 6 ALA 8 -1.59895 + 8 ALA 6 ALA 9 -0.41516 + 9 ALA 7 ALA 9 -1.03348 + 10 ALA 8 ALA 10 -0.68585 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.37868 + 2 ALA 3 ALA 6 -0.73967 + 3 ALA 4 ALA 6 -1.47728 + 4 ALA 4 ALA 7 -0.45747 + 5 ALA 5 ALA 7 -1.10869 + 6 ALA 5 ALA 8 -0.37778 + 7 ALA 6 ALA 8 -1.59895 + 8 ALA 6 ALA 9 -0.41516 + 9 ALA 7 ALA 9 -1.03348 + 10 ALA 8 ALA 10 -0.68585 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 10 D 12 + 17 ALA 17 ALA 19 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -8.86787198173679 + VDW energy between peptide-group centers: -15.2007446883301 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.12071 + 2 ALA 3 ALA 6 -0.34881 + 3 ALA 4 ALA 6 -0.96026 + 4 ALA 4 ALA 7 -0.34540 + 5 ALA 5 ALA 7 -1.13165 + 6 ALA 5 ALA 8 -0.34253 + 7 ALA 6 ALA 8 -0.93069 + 8 ALA 6 ALA 9 -0.40139 + 9 ALA 7 ALA 9 -1.19353 + 10 ALA 8 ALA 10 -0.53325 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.12071 + 2 ALA 3 ALA 6 -0.34881 + 3 ALA 4 ALA 6 -0.96026 + 4 ALA 4 ALA 7 -0.34540 + 5 ALA 5 ALA 7 -1.13165 + 6 ALA 5 ALA 8 -0.34253 + 7 ALA 6 ALA 8 -0.93069 + 8 ALA 6 ALA 9 -0.40139 + 9 ALA 7 ALA 9 -1.19353 + 10 ALA 8 ALA 10 -0.53325 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5535145923398 + VDW energy between peptide-group centers: -14.4846710064624 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.19528 + 2 ALA 3 ALA 6 -0.42660 + 3 ALA 4 ALA 6 -1.14885 + 4 ALA 4 ALA 7 -0.62054 + 5 ALA 5 ALA 7 -1.36921 + 6 ALA 5 ALA 8 -0.70041 + 7 ALA 6 ALA 8 -1.32566 + 8 ALA 6 ALA 9 -0.81894 + 9 ALA 7 ALA 9 -1.49001 + 10 ALA 8 ALA 10 -0.55545 + 11 ALA 18 ALA 20 -1.13682 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.19528 + 2 ALA 3 ALA 6 -0.42660 + 3 ALA 4 ALA 6 -1.14885 + 4 ALA 4 ALA 7 -0.62054 + 5 ALA 5 ALA 7 -1.36921 + 6 ALA 5 ALA 8 -0.70041 + 7 ALA 6 ALA 8 -1.32566 + 8 ALA 6 ALA 9 -0.81894 + 9 ALA 7 ALA 9 -1.49001 + 10 ALA 8 ALA 10 -0.55545 + 11 ALA 18 ALA 20 -1.13682 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 15 ALA 17 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.5735844996787 + VDW energy between peptide-group centers: -11.4431087525395 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51773 + 2 ALA 3 ALA 5 -1.41339 + 3 ALA 3 ALA 6 -0.72308 + 4 ALA 4 ALA 6 -1.45123 + 5 ALA 4 ALA 7 -0.84269 + 6 ALA 5 ALA 7 -1.70461 + 7 ALA 5 ALA 8 -0.97355 + 8 ALA 6 ALA 8 -1.58083 + 9 ALA 6 ALA 9 -0.63983 + 10 ALA 7 ALA 9 -1.35258 + 11 ALA 8 ALA 10 -0.70313 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51773 + 2 ALA 3 ALA 5 -1.41339 + 3 ALA 3 ALA 6 -0.72308 + 4 ALA 4 ALA 6 -1.45123 + 5 ALA 4 ALA 7 -0.84269 + 6 ALA 5 ALA 7 -1.70461 + 7 ALA 5 ALA 8 -0.97355 + 8 ALA 6 ALA 8 -1.58083 + 9 ALA 6 ALA 9 -0.63983 + 10 ALA 7 ALA 9 -1.35258 + 11 ALA 8 ALA 10 -0.70313 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.64500439962144 + VDW energy between peptide-group centers: -14.0955056391734 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.62676 + 2 ALA 3 ALA 6 -0.57441 + 3 ALA 4 ALA 6 -1.04474 + 4 ALA 4 ALA 7 -0.54797 + 5 ALA 5 ALA 7 -1.51936 + 6 ALA 5 ALA 8 -0.46435 + 7 ALA 6 ALA 8 -0.76279 + 8 ALA 7 ALA 9 -0.84177 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.62676 + 2 ALA 3 ALA 6 -0.57441 + 3 ALA 4 ALA 6 -1.04474 + 4 ALA 4 ALA 7 -0.54797 + 5 ALA 5 ALA 7 -1.51936 + 6 ALA 5 ALA 8 -0.46435 + 7 ALA 6 ALA 8 -0.76279 + 8 ALA 7 ALA 9 -0.84177 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.49203078589463 + VDW energy between peptide-group centers: -15.6819474114559 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.53357 + 2 ALA 3 ALA 5 -1.16712 + 3 ALA 3 ALA 6 -0.44462 + 4 ALA 4 ALA 6 -1.02899 + 5 ALA 4 ALA 7 -0.51048 + 6 ALA 5 ALA 7 -1.28302 + 7 ALA 5 ALA 8 -0.48960 + 8 ALA 6 ALA 8 -1.08670 + 9 ALA 7 ALA 9 -0.96653 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.53357 + 2 ALA 3 ALA 5 -1.16712 + 3 ALA 3 ALA 6 -0.44462 + 4 ALA 4 ALA 6 -1.02899 + 5 ALA 4 ALA 7 -0.51048 + 6 ALA 5 ALA 7 -1.28302 + 7 ALA 5 ALA 8 -0.48960 + 8 ALA 6 ALA 8 -1.08670 + 9 ALA 7 ALA 9 -0.96653 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 8 ALA 10 + 13 ALA 8 ALA 11 + 14 ALA 9 ALA 11 + 15 ALA 9 D 12 + 16 ALA 15 ALA 17 + 17 ALA 16 ALA 18 + 18 ALA 18 ALA 20 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8642070402856 + VDW energy between peptide-group centers: -13.8878863716066 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.05497 + 2 ALA 2 ALA 5 -0.35759 + 3 ALA 3 ALA 5 -1.15858 + 4 ALA 3 ALA 6 -0.55753 + 5 ALA 4 ALA 6 -1.44226 + 6 ALA 4 ALA 7 -0.47884 + 7 ALA 5 ALA 7 -1.06263 + 8 ALA 5 ALA 8 -0.48569 + 9 ALA 6 ALA 8 -1.50130 + 10 ALA 6 ALA 9 -0.32452 + 11 ALA 7 ALA 9 -0.85097 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.05497 + 2 ALA 2 ALA 5 -0.35759 + 3 ALA 3 ALA 5 -1.15858 + 4 ALA 3 ALA 6 -0.55753 + 5 ALA 4 ALA 6 -1.44226 + 6 ALA 4 ALA 7 -0.47884 + 7 ALA 5 ALA 7 -1.06263 + 8 ALA 5 ALA 8 -0.48569 + 9 ALA 6 ALA 8 -1.50130 + 10 ALA 6 ALA 9 -0.32452 + 11 ALA 7 ALA 9 -0.85097 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.1970205551996 + VDW energy between peptide-group centers: -15.6073885451264 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.73529 + 2 ALA 2 ALA 5 -0.34302 + 3 ALA 3 ALA 5 -1.45853 + 4 ALA 3 ALA 6 -0.37550 + 5 ALA 4 ALA 6 -0.76027 + 6 ALA 4 ALA 7 -0.37771 + 7 ALA 5 ALA 7 -1.41401 + 8 ALA 5 ALA 8 -0.71488 + 9 ALA 6 ALA 8 -1.03594 + 10 ALA 6 ALA 9 -0.41493 + 11 ALA 7 ALA 9 -1.02144 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.73529 + 2 ALA 2 ALA 5 -0.34302 + 3 ALA 3 ALA 5 -1.45853 + 4 ALA 3 ALA 6 -0.37550 + 5 ALA 4 ALA 6 -0.76027 + 6 ALA 4 ALA 7 -0.37771 + 7 ALA 5 ALA 7 -1.41401 + 8 ALA 5 ALA 8 -0.71488 + 9 ALA 6 ALA 8 -1.03594 + 10 ALA 6 ALA 9 -0.41493 + 11 ALA 7 ALA 9 -1.02144 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9962737643826 + VDW energy between peptide-group centers: -12.8591603905609 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60497 + 2 ALA 2 ALA 5 -0.31581 + 3 ALA 3 ALA 5 -1.85689 + 4 ALA 3 ALA 6 -0.51478 + 5 ALA 4 ALA 6 -1.04078 + 6 ALA 4 ALA 7 -0.45673 + 7 ALA 5 ALA 7 -1.59355 + 8 ALA 5 ALA 8 -0.84701 + 9 ALA 6 ALA 8 -1.32410 + 10 ALA 6 ALA 9 -0.73539 + 11 ALA 7 ALA 9 -1.47995 + 12 ALA 8 ALA 10 -0.64637 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60497 + 2 ALA 2 ALA 5 -0.31581 + 3 ALA 3 ALA 5 -1.85689 + 4 ALA 3 ALA 6 -0.51478 + 5 ALA 4 ALA 6 -1.04078 + 6 ALA 4 ALA 7 -0.45673 + 7 ALA 5 ALA 7 -1.59355 + 8 ALA 5 ALA 8 -0.84701 + 9 ALA 6 ALA 8 -1.32410 + 10 ALA 6 ALA 9 -0.73539 + 11 ALA 7 ALA 9 -1.47995 + 12 ALA 8 ALA 10 -0.64637 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 8319.60 +Momenta zeroed out, time 8319.60 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8775160252706 + VDW energy between peptide-group centers: -15.7620638074072 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.16920 + 2 ALA 2 ALA 5 -0.62240 + 3 ALA 3 ALA 5 -1.37236 + 4 ALA 3 ALA 6 -0.61008 + 5 ALA 4 ALA 6 -1.15144 + 6 ALA 4 ALA 7 -0.37455 + 7 ALA 5 ALA 7 -1.00345 + 8 ALA 5 ALA 8 -0.51805 + 9 ALA 6 ALA 8 -1.43898 + 10 ALA 6 ALA 9 -0.56489 + 11 ALA 7 ALA 9 -1.10724 + 12 ALA 8 ALA 10 -0.50652 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.16920 + 2 ALA 2 ALA 5 -0.62240 + 3 ALA 3 ALA 5 -1.37236 + 4 ALA 3 ALA 6 -0.61008 + 5 ALA 4 ALA 6 -1.15144 + 6 ALA 4 ALA 7 -0.37455 + 7 ALA 5 ALA 7 -1.00345 + 8 ALA 5 ALA 8 -0.51805 + 9 ALA 6 ALA 8 -1.43898 + 10 ALA 6 ALA 9 -0.56489 + 11 ALA 7 ALA 9 -1.10724 + 12 ALA 8 ALA 10 -0.50652 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 13 ALA 15 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.5927503720249 + VDW energy between peptide-group centers: -17.4819791227658 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72354 + 2 ALA 2 ALA 5 -0.41374 + 3 ALA 3 ALA 5 -1.71519 + 4 ALA 3 ALA 6 -0.62756 + 5 ALA 4 ALA 6 -0.89871 + 6 ALA 4 ALA 7 -0.58928 + 7 ALA 5 ALA 7 -1.35645 + 8 ALA 5 ALA 8 -0.66164 + 9 ALA 6 ALA 8 -0.99845 + 10 ALA 6 ALA 9 -0.38302 + 11 ALA 7 ALA 9 -0.96632 + 12 ALA 8 ALA 10 -0.55295 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72354 + 2 ALA 2 ALA 5 -0.41374 + 3 ALA 3 ALA 5 -1.71519 + 4 ALA 3 ALA 6 -0.62756 + 5 ALA 4 ALA 6 -0.89871 + 6 ALA 4 ALA 7 -0.58928 + 7 ALA 5 ALA 7 -1.35645 + 8 ALA 5 ALA 8 -0.66164 + 9 ALA 6 ALA 8 -0.99845 + 10 ALA 6 ALA 9 -0.38302 + 11 ALA 7 ALA 9 -0.96632 + 12 ALA 8 ALA 10 -0.55295 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 8 D 12 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3295751070816 + VDW energy between peptide-group centers: -15.1892337049589 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.21905 + 2 ALA 3 ALA 5 -0.87017 + 3 ALA 3 ALA 6 -0.47021 + 4 ALA 4 ALA 6 -1.81070 + 5 ALA 4 ALA 7 -0.61801 + 6 ALA 5 ALA 7 -1.08864 + 7 ALA 5 ALA 8 -0.43551 + 8 ALA 6 ALA 8 -1.43127 + 9 ALA 6 ALA 9 -0.49724 + 10 ALA 7 ALA 9 -0.97042 + 11 ALA 8 ALA 10 -0.79527 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.21905 + 2 ALA 3 ALA 5 -0.87017 + 3 ALA 3 ALA 6 -0.47021 + 4 ALA 4 ALA 6 -1.81070 + 5 ALA 4 ALA 7 -0.61801 + 6 ALA 5 ALA 7 -1.08864 + 7 ALA 5 ALA 8 -0.43551 + 8 ALA 6 ALA 8 -1.43127 + 9 ALA 6 ALA 9 -0.49724 + 10 ALA 7 ALA 9 -0.97042 + 11 ALA 8 ALA 10 -0.79527 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 6 ALA 10 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 7 ALA 11 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 8 D 12 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 13 ALA 15 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8635713914867 + VDW energy between peptide-group centers: -16.7410099581649 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.04075 + 2 ALA 3 ALA 5 -0.87395 + 3 ALA 4 ALA 6 -0.99545 + 4 ALA 5 ALA 7 -0.91946 + 5 ALA 5 ALA 8 -0.36280 + 6 ALA 6 ALA 8 -1.40197 + 7 ALA 6 ALA 9 -0.66569 + 8 ALA 7 ALA 9 -1.22159 + 9 ALA 7 ALA 10 -0.42547 + 10 ALA 8 ALA 10 -0.81525 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.04075 + 2 ALA 3 ALA 5 -0.87395 + 3 ALA 4 ALA 6 -0.99545 + 4 ALA 5 ALA 7 -0.91946 + 5 ALA 5 ALA 8 -0.36280 + 6 ALA 6 ALA 8 -1.40197 + 7 ALA 6 ALA 9 -0.66569 + 8 ALA 7 ALA 9 -1.22159 + 9 ALA 7 ALA 10 -0.42547 + 10 ALA 8 ALA 10 -0.81525 +Helix 1 4 11 + UNRES seq: + helix 5 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 8 D 12 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 13 ALA 15 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3132578751857 + VDW energy between peptide-group centers: -12.5737210575977 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.27783 + 2 ALA 3 ALA 6 -0.58933 + 3 ALA 4 ALA 6 -1.25853 + 4 ALA 4 ALA 7 -0.64346 + 5 ALA 5 ALA 7 -1.70988 + 6 ALA 5 ALA 8 -1.10186 + 7 ALA 6 ALA 8 -1.83192 + 8 ALA 6 ALA 9 -0.73545 + 9 ALA 7 ALA 9 -1.31183 + 10 ALA 7 ALA 10 -0.39725 + 11 ALA 8 ALA 10 -1.07089 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.27783 + 2 ALA 3 ALA 6 -0.58933 + 3 ALA 4 ALA 6 -1.25853 + 4 ALA 4 ALA 7 -0.64346 + 5 ALA 5 ALA 7 -1.70988 + 6 ALA 5 ALA 8 -1.10186 + 7 ALA 6 ALA 8 -1.83192 + 8 ALA 6 ALA 9 -0.73545 + 9 ALA 7 ALA 9 -1.31183 + 10 ALA 7 ALA 10 -0.39725 + 11 ALA 8 ALA 10 -1.07089 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8440870758833 + VDW energy between peptide-group centers: -17.1460934049301 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51830 + 2 ALA 3 ALA 5 -1.32093 + 3 ALA 3 ALA 6 -0.72593 + 4 ALA 4 ALA 6 -1.26195 + 5 ALA 4 ALA 7 -0.66692 + 6 ALA 5 ALA 7 -1.12753 + 7 ALA 5 ALA 8 -0.48264 + 8 ALA 6 ALA 8 -1.10964 + 9 ALA 6 ALA 9 -0.56725 + 10 ALA 7 ALA 9 -1.36815 + 11 ALA 8 ALA 10 -0.52806 + 12 ALA 17 ALA 19 -0.63046 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51830 + 2 ALA 3 ALA 5 -1.32093 + 3 ALA 3 ALA 6 -0.72593 + 4 ALA 4 ALA 6 -1.26195 + 5 ALA 4 ALA 7 -0.66692 + 6 ALA 5 ALA 7 -1.12753 + 7 ALA 5 ALA 8 -0.48264 + 8 ALA 6 ALA 8 -1.10964 + 9 ALA 6 ALA 9 -0.56725 + 10 ALA 7 ALA 9 -1.36815 + 11 ALA 8 ALA 10 -0.52806 + 12 ALA 17 ALA 19 -0.63046 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 11 ALA 13 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3271915887225 + VDW energy between peptide-group centers: -16.3614849605671 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62943 + 2 ALA 3 ALA 5 -1.44596 + 3 ALA 3 ALA 6 -0.54144 + 4 ALA 4 ALA 6 -0.99756 + 5 ALA 4 ALA 7 -0.38658 + 6 ALA 5 ALA 7 -1.19899 + 7 ALA 5 ALA 8 -0.47345 + 8 ALA 6 ALA 8 -1.32102 + 9 ALA 6 ALA 9 -0.67016 + 10 ALA 7 ALA 9 -1.34424 + 11 ALA 7 ALA 10 -0.31128 + 12 ALA 8 ALA 10 -0.72738 + 13 ALA 17 ALA 19 -0.78090 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62943 + 2 ALA 3 ALA 5 -1.44596 + 3 ALA 3 ALA 6 -0.54144 + 4 ALA 4 ALA 6 -0.99756 + 5 ALA 4 ALA 7 -0.38658 + 6 ALA 5 ALA 7 -1.19899 + 7 ALA 5 ALA 8 -0.47345 + 8 ALA 6 ALA 8 -1.32102 + 9 ALA 6 ALA 9 -0.67016 + 10 ALA 7 ALA 9 -1.34424 + 11 ALA 7 ALA 10 -0.31128 + 12 ALA 8 ALA 10 -0.72738 + 13 ALA 17 ALA 19 -0.78090 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.6763780310547 + VDW energy between peptide-group centers: -13.2090248501314 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.47297 + 2 ALA 3 ALA 6 -0.52470 + 3 ALA 4 ALA 6 -1.06156 + 4 ALA 4 ALA 7 -0.46350 + 5 ALA 5 ALA 7 -1.46518 + 6 ALA 5 ALA 8 -0.76701 + 7 ALA 6 ALA 8 -1.58808 + 8 ALA 6 ALA 9 -0.67690 + 9 ALA 7 ALA 9 -1.26413 + 10 ALA 8 ALA 10 -0.60513 + 11 ALA 17 ALA 19 -0.52680 + 12 ALA 19 ALA 21 -1.65902 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.47297 + 2 ALA 3 ALA 6 -0.52470 + 3 ALA 4 ALA 6 -1.06156 + 4 ALA 4 ALA 7 -0.46350 + 5 ALA 5 ALA 7 -1.46518 + 6 ALA 5 ALA 8 -0.76701 + 7 ALA 6 ALA 8 -1.58808 + 8 ALA 6 ALA 9 -0.67690 + 9 ALA 7 ALA 9 -1.26413 + 10 ALA 8 ALA 10 -0.60513 + 11 ALA 17 ALA 19 -0.52680 + 12 ALA 19 ALA 21 -1.65902 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 14 ALA 16 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7809741508665 + VDW energy between peptide-group centers: -13.8127353546924 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.29508 + 2 ALA 3 ALA 6 -0.68468 + 3 ALA 4 ALA 6 -1.41483 + 4 ALA 4 ALA 7 -0.81600 + 5 ALA 5 ALA 7 -1.46838 + 6 ALA 5 ALA 8 -0.72233 + 7 ALA 6 ALA 8 -1.33940 + 8 ALA 6 ALA 9 -0.53546 + 9 ALA 7 ALA 9 -1.19161 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.29508 + 2 ALA 3 ALA 6 -0.68468 + 3 ALA 4 ALA 6 -1.41483 + 4 ALA 4 ALA 7 -0.81600 + 5 ALA 5 ALA 7 -1.46838 + 6 ALA 5 ALA 8 -0.72233 + 7 ALA 6 ALA 8 -1.33940 + 8 ALA 6 ALA 9 -0.53546 + 9 ALA 7 ALA 9 -1.19161 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.94209244755070 + VDW energy between peptide-group centers: -13.8507328512927 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.96806 + 2 ALA 3 ALA 6 -0.42717 + 3 ALA 4 ALA 6 -1.17024 + 4 ALA 4 ALA 7 -0.55749 + 5 ALA 5 ALA 7 -1.35834 + 6 ALA 5 ALA 8 -0.54619 + 7 ALA 6 ALA 8 -1.31577 + 8 ALA 6 ALA 9 -0.47498 + 9 ALA 7 ALA 9 -1.02109 + 10 ALA 8 ALA 10 -0.56606 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.96806 + 2 ALA 3 ALA 6 -0.42717 + 3 ALA 4 ALA 6 -1.17024 + 4 ALA 4 ALA 7 -0.55749 + 5 ALA 5 ALA 7 -1.35834 + 6 ALA 5 ALA 8 -0.54619 + 7 ALA 6 ALA 8 -1.31577 + 8 ALA 6 ALA 9 -0.47498 + 9 ALA 7 ALA 9 -1.02109 + 10 ALA 8 ALA 10 -0.56606 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 8414.95 +Momenta zeroed out, time 8414.95 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4666533749583 + VDW energy between peptide-group centers: -11.8763294250345 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.24759 + 2 ALA 3 ALA 6 -0.44353 + 3 ALA 4 ALA 6 -1.20846 + 4 ALA 4 ALA 7 -0.47717 + 5 ALA 5 ALA 7 -1.38662 + 6 ALA 5 ALA 8 -0.55336 + 7 ALA 6 ALA 8 -1.39723 + 8 ALA 6 ALA 9 -0.77624 + 9 ALA 7 ALA 9 -1.69819 + 10 ALA 7 ALA 10 -0.60178 + 11 ALA 8 ALA 10 -1.09915 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.24759 + 2 ALA 3 ALA 6 -0.44353 + 3 ALA 4 ALA 6 -1.20846 + 4 ALA 4 ALA 7 -0.47717 + 5 ALA 5 ALA 7 -1.38662 + 6 ALA 5 ALA 8 -0.55336 + 7 ALA 6 ALA 8 -1.39723 + 8 ALA 6 ALA 9 -0.77624 + 9 ALA 7 ALA 9 -1.69819 + 10 ALA 7 ALA 10 -0.60178 + 11 ALA 8 ALA 10 -1.09915 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3416922069489 + VDW energy between peptide-group centers: -13.1610125882845 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52153 + 2 ALA 3 ALA 5 -1.07022 + 3 ALA 3 ALA 6 -0.56150 + 4 ALA 4 ALA 6 -1.54522 + 5 ALA 4 ALA 7 -0.55493 + 6 ALA 5 ALA 7 -1.09463 + 7 ALA 5 ALA 8 -0.39307 + 8 ALA 6 ALA 8 -1.17861 + 9 ALA 6 ALA 9 -0.76569 + 10 ALA 7 ALA 9 -1.68399 + 11 ALA 8 ALA 10 -0.60933 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52153 + 2 ALA 3 ALA 5 -1.07022 + 3 ALA 3 ALA 6 -0.56150 + 4 ALA 4 ALA 6 -1.54522 + 5 ALA 4 ALA 7 -0.55493 + 6 ALA 5 ALA 7 -1.09463 + 7 ALA 5 ALA 8 -0.39307 + 8 ALA 6 ALA 8 -1.17861 + 9 ALA 6 ALA 9 -0.76569 + 10 ALA 7 ALA 9 -1.68399 + 11 ALA 8 ALA 10 -0.60933 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 13 ALA 15 + 19 ALA 14 ALA 16 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1521327708157 + VDW energy between peptide-group centers: -14.2971237676329 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.31520 + 2 ALA 3 ALA 6 -0.75387 + 3 ALA 4 ALA 6 -1.31443 + 4 ALA 4 ALA 7 -0.71700 + 5 ALA 5 ALA 7 -1.51008 + 6 ALA 5 ALA 8 -0.53110 + 7 ALA 6 ALA 8 -1.07265 + 8 ALA 6 ALA 9 -0.43065 + 9 ALA 7 ALA 9 -1.11177 + 10 ALA 8 ALA 10 -0.55191 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.31520 + 2 ALA 3 ALA 6 -0.75387 + 3 ALA 4 ALA 6 -1.31443 + 4 ALA 4 ALA 7 -0.71700 + 5 ALA 5 ALA 7 -1.51008 + 6 ALA 5 ALA 8 -0.53110 + 7 ALA 6 ALA 8 -1.07265 + 8 ALA 6 ALA 9 -0.43065 + 9 ALA 7 ALA 9 -1.11177 + 10 ALA 8 ALA 10 -0.55191 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3208174338158 + VDW energy between peptide-group centers: -15.9428657072875 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.51499 + 2 ALA 3 ALA 5 -1.39467 + 3 ALA 3 ALA 6 -0.63321 + 4 ALA 4 ALA 6 -1.27367 + 5 ALA 4 ALA 7 -0.47961 + 6 ALA 5 ALA 7 -1.05077 + 7 ALA 5 ALA 8 -0.55585 + 8 ALA 6 ALA 8 -1.28268 + 9 ALA 6 ALA 9 -0.56902 + 10 ALA 7 ALA 9 -0.99958 + 11 ALA 8 ALA 10 -0.79169 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.51499 + 2 ALA 3 ALA 5 -1.39467 + 3 ALA 3 ALA 6 -0.63321 + 4 ALA 4 ALA 6 -1.27367 + 5 ALA 4 ALA 7 -0.47961 + 6 ALA 5 ALA 7 -1.05077 + 7 ALA 5 ALA 8 -0.55585 + 8 ALA 6 ALA 8 -1.28268 + 9 ALA 6 ALA 9 -0.56902 + 10 ALA 7 ALA 9 -0.99958 + 11 ALA 8 ALA 10 -0.79169 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0667868226812 + VDW energy between peptide-group centers: -15.9344773927717 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.41292 + 2 ALA 3 ALA 6 -0.53182 + 3 ALA 4 ALA 6 -1.15805 + 4 ALA 4 ALA 7 -0.52531 + 5 ALA 5 ALA 7 -1.22056 + 6 ALA 5 ALA 8 -0.55506 + 7 ALA 6 ALA 8 -1.16955 + 8 ALA 6 ALA 9 -0.66163 + 9 ALA 7 ALA 9 -1.44635 + 10 ALA 8 ALA 10 -0.66305 + 11 ALA 17 ALA 19 -0.76186 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.41292 + 2 ALA 3 ALA 6 -0.53182 + 3 ALA 4 ALA 6 -1.15805 + 4 ALA 4 ALA 7 -0.52531 + 5 ALA 5 ALA 7 -1.22056 + 6 ALA 5 ALA 8 -0.55506 + 7 ALA 6 ALA 8 -1.16955 + 8 ALA 6 ALA 9 -0.66163 + 9 ALA 7 ALA 9 -1.44635 + 10 ALA 8 ALA 10 -0.66305 + 11 ALA 17 ALA 19 -0.76186 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5251947712593 + VDW energy between peptide-group centers: -15.2126143898523 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55076 + 2 ALA 3 ALA 5 -1.53692 + 3 ALA 3 ALA 6 -0.61837 + 4 ALA 4 ALA 6 -1.36615 + 5 ALA 4 ALA 7 -0.73040 + 6 ALA 5 ALA 7 -1.49547 + 7 ALA 5 ALA 8 -0.61618 + 8 ALA 6 ALA 8 -1.08310 + 9 ALA 6 ALA 9 -0.53736 + 10 ALA 7 ALA 9 -1.34592 + 11 ALA 17 ALA 19 -0.62193 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55076 + 2 ALA 3 ALA 5 -1.53692 + 3 ALA 3 ALA 6 -0.61837 + 4 ALA 4 ALA 6 -1.36615 + 5 ALA 4 ALA 7 -0.73040 + 6 ALA 5 ALA 7 -1.49547 + 7 ALA 5 ALA 8 -0.61618 + 8 ALA 6 ALA 8 -1.08310 + 9 ALA 6 ALA 9 -0.53736 + 10 ALA 7 ALA 9 -1.34592 + 11 ALA 17 ALA 19 -0.62193 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9848562930094 + VDW energy between peptide-group centers: -16.6451888517125 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.58236 + 2 ALA 3 ALA 5 -1.25441 + 3 ALA 3 ALA 6 -0.67970 + 4 ALA 4 ALA 6 -1.36464 + 5 ALA 4 ALA 7 -0.56672 + 6 ALA 5 ALA 7 -1.09070 + 7 ALA 5 ALA 8 -0.58617 + 8 ALA 6 ALA 8 -1.60858 + 9 ALA 6 ALA 9 -0.46106 + 10 ALA 7 ALA 9 -0.88169 + 11 ALA 17 ALA 19 -0.83140 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.58236 + 2 ALA 3 ALA 5 -1.25441 + 3 ALA 3 ALA 6 -0.67970 + 4 ALA 4 ALA 6 -1.36464 + 5 ALA 4 ALA 7 -0.56672 + 6 ALA 5 ALA 7 -1.09070 + 7 ALA 5 ALA 8 -0.58617 + 8 ALA 6 ALA 8 -1.60858 + 9 ALA 6 ALA 9 -0.46106 + 10 ALA 7 ALA 9 -0.88169 + 11 ALA 17 ALA 19 -0.83140 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 17 ALA 20 + 20 ALA 18 ALA 20 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4804384491909 + VDW energy between peptide-group centers: -12.1175261235774 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.32049 + 2 ALA 3 ALA 6 -0.45427 + 3 ALA 4 ALA 6 -1.01429 + 4 ALA 4 ALA 7 -0.50694 + 5 ALA 5 ALA 7 -1.61019 + 6 ALA 5 ALA 8 -0.78424 + 7 ALA 6 ALA 8 -1.39509 + 8 ALA 6 ALA 9 -0.55912 + 9 ALA 7 ALA 9 -1.32909 + 10 ALA 17 ALA 19 -0.51727 + 11 ALA 18 ALA 20 -1.76688 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.32049 + 2 ALA 3 ALA 6 -0.45427 + 3 ALA 4 ALA 6 -1.01429 + 4 ALA 4 ALA 7 -0.50694 + 5 ALA 5 ALA 7 -1.61019 + 6 ALA 5 ALA 8 -0.78424 + 7 ALA 6 ALA 8 -1.39509 + 8 ALA 6 ALA 9 -0.55912 + 9 ALA 7 ALA 9 -1.32909 + 10 ALA 17 ALA 19 -0.51727 + 11 ALA 18 ALA 20 -1.76688 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8082991144423 + VDW energy between peptide-group centers: -15.3382983756819 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61874 + 2 ALA 3 ALA 5 -1.11265 + 3 ALA 3 ALA 6 -0.53789 + 4 ALA 4 ALA 6 -1.46797 + 5 ALA 4 ALA 7 -0.50279 + 6 ALA 5 ALA 7 -1.12737 + 7 ALA 5 ALA 8 -0.60449 + 8 ALA 6 ALA 8 -1.48167 + 9 ALA 6 ALA 9 -0.68651 + 10 ALA 7 ALA 9 -1.13017 + 11 ALA 17 ALA 19 -0.51768 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61874 + 2 ALA 3 ALA 5 -1.11265 + 3 ALA 3 ALA 6 -0.53789 + 4 ALA 4 ALA 6 -1.46797 + 5 ALA 4 ALA 7 -0.50279 + 6 ALA 5 ALA 7 -1.12737 + 7 ALA 5 ALA 8 -0.60449 + 8 ALA 6 ALA 8 -1.48167 + 9 ALA 6 ALA 9 -0.68651 + 10 ALA 7 ALA 9 -1.13017 + 11 ALA 17 ALA 19 -0.51768 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3895659780618 + VDW energy between peptide-group centers: -14.7000611430073 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75220 + 2 ALA 2 ALA 5 -0.31581 + 3 ALA 3 ALA 5 -1.45528 + 4 ALA 3 ALA 6 -0.75442 + 5 ALA 4 ALA 6 -1.36055 + 6 ALA 4 ALA 7 -0.69710 + 7 ALA 5 ALA 7 -1.44451 + 8 ALA 5 ALA 8 -0.60368 + 9 ALA 6 ALA 8 -1.25406 + 10 ALA 6 ALA 9 -0.53397 + 11 ALA 7 ALA 9 -1.14122 + 12 ALA 8 ALA 10 -0.56018 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75220 + 2 ALA 2 ALA 5 -0.31581 + 3 ALA 3 ALA 5 -1.45528 + 4 ALA 3 ALA 6 -0.75442 + 5 ALA 4 ALA 6 -1.36055 + 6 ALA 4 ALA 7 -0.69710 + 7 ALA 5 ALA 7 -1.44451 + 8 ALA 5 ALA 8 -0.60368 + 9 ALA 6 ALA 8 -1.25406 + 10 ALA 6 ALA 9 -0.53397 + 11 ALA 7 ALA 9 -1.14122 + 12 ALA 8 ALA 10 -0.56018 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 8501.47 +Momenta zeroed out, time 8501.47 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4582752486743 + VDW energy between peptide-group centers: -14.5556574410642 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63275 + 2 ALA 3 ALA 5 -1.23581 + 3 ALA 3 ALA 6 -0.49664 + 4 ALA 4 ALA 6 -1.08557 + 5 ALA 4 ALA 7 -0.58568 + 6 ALA 5 ALA 7 -1.55161 + 7 ALA 5 ALA 8 -0.66824 + 8 ALA 6 ALA 8 -1.24939 + 9 ALA 6 ALA 9 -0.56632 + 10 ALA 7 ALA 9 -1.31552 + 11 ALA 7 ALA 10 -0.46925 + 12 ALA 8 ALA 10 -1.08481 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63275 + 2 ALA 3 ALA 5 -1.23581 + 3 ALA 3 ALA 6 -0.49664 + 4 ALA 4 ALA 6 -1.08557 + 5 ALA 4 ALA 7 -0.58568 + 6 ALA 5 ALA 7 -1.55161 + 7 ALA 5 ALA 8 -0.66824 + 8 ALA 6 ALA 8 -1.24939 + 9 ALA 6 ALA 9 -0.56632 + 10 ALA 7 ALA 9 -1.31552 + 11 ALA 7 ALA 10 -0.46925 + 12 ALA 8 ALA 10 -1.08481 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 7 ALA 11 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 8 D 12 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.9224485190976 + VDW energy between peptide-group centers: -16.4350648538710 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.80139 + 2 ALA 2 ALA 5 -0.39158 + 3 ALA 3 ALA 5 -1.35810 + 4 ALA 3 ALA 6 -0.53557 + 5 ALA 4 ALA 6 -0.94106 + 6 ALA 5 ALA 7 -0.93462 + 7 ALA 6 ALA 8 -0.93526 + 8 ALA 6 ALA 9 -0.44726 + 9 ALA 7 ALA 9 -1.27900 + 10 ALA 7 ALA 10 -0.41874 + 11 ALA 8 ALA 10 -0.89917 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.80139 + 2 ALA 2 ALA 5 -0.39158 + 3 ALA 3 ALA 5 -1.35810 + 4 ALA 3 ALA 6 -0.53557 + 5 ALA 4 ALA 6 -0.94106 + 6 ALA 5 ALA 7 -0.93462 + 7 ALA 6 ALA 8 -0.93526 + 8 ALA 6 ALA 9 -0.44726 + 9 ALA 7 ALA 9 -1.27900 + 10 ALA 7 ALA 10 -0.41874 + 11 ALA 8 ALA 10 -0.89917 +Helix 1 1 7 + UNRES seq: + helix 2 8 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 8 D 12 + 20 ALA 9 ALA 11 + 21 ALA 9 D 12 + 22 ALA 10 D 12 + 23 ALA 11 ALA 13 + 24 ALA 16 ALA 18 + 25 ALA 17 ALA 19 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.5636676113873 + VDW energy between peptide-group centers: -13.7770459170213 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.04432 + 2 ALA 2 ALA 5 -0.50070 + 3 ALA 3 ALA 5 -1.39599 + 4 ALA 3 ALA 6 -0.83736 + 5 ALA 4 ALA 6 -1.62552 + 6 ALA 4 ALA 7 -0.51677 + 7 ALA 5 ALA 7 -1.09257 + 8 ALA 5 ALA 8 -0.51484 + 9 ALA 6 ALA 8 -1.67653 + 10 ALA 6 ALA 9 -0.86242 + 11 ALA 7 ALA 9 -1.44171 + 12 ALA 7 ALA 10 -0.31400 + 13 ALA 8 ALA 10 -0.80636 + 14 ALA 18 ALA 20 -0.50203 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.04432 + 2 ALA 2 ALA 5 -0.50070 + 3 ALA 3 ALA 5 -1.39599 + 4 ALA 3 ALA 6 -0.83736 + 5 ALA 4 ALA 6 -1.62552 + 6 ALA 4 ALA 7 -0.51677 + 7 ALA 5 ALA 7 -1.09257 + 8 ALA 5 ALA 8 -0.51484 + 9 ALA 6 ALA 8 -1.67653 + 10 ALA 6 ALA 9 -0.86242 + 11 ALA 7 ALA 9 -1.44171 + 12 ALA 7 ALA 10 -0.31400 + 13 ALA 8 ALA 10 -0.80636 + 14 ALA 18 ALA 20 -0.50203 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.7026453289260 + VDW energy between peptide-group centers: -17.4828887041495 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.63369 + 2 ALA 3 ALA 5 -1.25218 + 3 ALA 3 ALA 6 -0.50344 + 4 ALA 4 ALA 6 -1.05990 + 5 ALA 4 ALA 7 -0.51823 + 6 ALA 5 ALA 7 -1.25680 + 7 ALA 5 ALA 8 -0.63447 + 8 ALA 6 ALA 8 -1.15921 + 9 ALA 6 ALA 9 -0.69972 + 10 ALA 7 ALA 9 -1.51974 + 11 ALA 7 ALA 10 -0.42667 + 12 ALA 8 ALA 10 -0.90169 + 13 ALA 17 ALA 19 -0.70716 + 14 ALA 18 ALA 20 -1.03689 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.63369 + 2 ALA 3 ALA 5 -1.25218 + 3 ALA 3 ALA 6 -0.50344 + 4 ALA 4 ALA 6 -1.05990 + 5 ALA 4 ALA 7 -0.51823 + 6 ALA 5 ALA 7 -1.25680 + 7 ALA 5 ALA 8 -0.63447 + 8 ALA 6 ALA 8 -1.15921 + 9 ALA 6 ALA 9 -0.69972 + 10 ALA 7 ALA 9 -1.51974 + 11 ALA 7 ALA 10 -0.42667 + 12 ALA 8 ALA 10 -0.90169 + 13 ALA 17 ALA 19 -0.70716 + 14 ALA 18 ALA 20 -1.03689 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 13 ALA 15 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 17 ALA 20 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3837243363976 + VDW energy between peptide-group centers: -17.1453399772844 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.90135 + 2 ALA 3 ALA 5 -1.12978 + 3 ALA 3 ALA 6 -0.57733 + 4 ALA 4 ALA 6 -1.25036 + 5 ALA 4 ALA 7 -0.93875 + 6 ALA 5 ALA 7 -1.61718 + 7 ALA 5 ALA 8 -0.93703 + 8 ALA 6 ALA 8 -1.30373 + 9 ALA 6 ALA 9 -0.49982 + 10 ALA 7 ALA 9 -1.07902 + 11 ALA 8 ALA 10 -0.91185 + 12 ALA 17 ALA 19 -0.82357 + 13 ALA 18 ALA 20 -0.58665 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.90135 + 2 ALA 3 ALA 5 -1.12978 + 3 ALA 3 ALA 6 -0.57733 + 4 ALA 4 ALA 6 -1.25036 + 5 ALA 4 ALA 7 -0.93875 + 6 ALA 5 ALA 7 -1.61718 + 7 ALA 5 ALA 8 -0.93703 + 8 ALA 6 ALA 8 -1.30373 + 9 ALA 6 ALA 9 -0.49982 + 10 ALA 7 ALA 9 -1.07902 + 11 ALA 8 ALA 10 -0.91185 + 12 ALA 17 ALA 19 -0.82357 + 13 ALA 18 ALA 20 -0.58665 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 D 12 ALA 14 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + 20 ALA 17 ALA 20 + 21 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1062059389719 + VDW energy between peptide-group centers: -14.3396726334130 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.93116 + 2 ALA 3 ALA 5 -1.18118 + 3 ALA 3 ALA 6 -0.51278 + 4 ALA 4 ALA 6 -1.56491 + 5 ALA 4 ALA 7 -0.62853 + 6 ALA 5 ALA 7 -1.32648 + 7 ALA 5 ALA 8 -0.40621 + 8 ALA 6 ALA 8 -1.22923 + 9 ALA 7 ALA 9 -0.86920 + 10 ALA 8 ALA 10 -0.58086 + 11 ALA 17 ALA 19 -1.09896 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.93116 + 2 ALA 3 ALA 5 -1.18118 + 3 ALA 3 ALA 6 -0.51278 + 4 ALA 4 ALA 6 -1.56491 + 5 ALA 4 ALA 7 -0.62853 + 6 ALA 5 ALA 7 -1.32648 + 7 ALA 5 ALA 8 -0.40621 + 8 ALA 6 ALA 8 -1.22923 + 9 ALA 7 ALA 9 -0.86920 + 10 ALA 8 ALA 10 -0.58086 + 11 ALA 17 ALA 19 -1.09896 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + 19 ALA 18 ALA 20 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1950374036060 + VDW energy between peptide-group centers: -15.1699967999313 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.56994 + 2 ALA 3 ALA 5 -1.32011 + 3 ALA 3 ALA 6 -0.44078 + 4 ALA 4 ALA 6 -1.13926 + 5 ALA 4 ALA 7 -0.51676 + 6 ALA 5 ALA 7 -1.56451 + 7 ALA 5 ALA 8 -0.44861 + 8 ALA 6 ALA 8 -0.93752 + 9 ALA 6 ALA 9 -0.32103 + 10 ALA 7 ALA 9 -1.22826 + 11 ALA 17 ALA 19 -0.83002 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.56994 + 2 ALA 3 ALA 5 -1.32011 + 3 ALA 3 ALA 6 -0.44078 + 4 ALA 4 ALA 6 -1.13926 + 5 ALA 4 ALA 7 -0.51676 + 6 ALA 5 ALA 7 -1.56451 + 7 ALA 5 ALA 8 -0.44861 + 8 ALA 6 ALA 8 -0.93752 + 9 ALA 6 ALA 9 -0.32103 + 10 ALA 7 ALA 9 -1.22826 + 11 ALA 17 ALA 19 -0.83002 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.8319738451386 + VDW energy between peptide-group centers: -15.2895555013172 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61586 + 2 ALA 3 ALA 5 -1.54170 + 3 ALA 3 ALA 6 -0.86326 + 4 ALA 4 ALA 6 -1.39255 + 5 ALA 4 ALA 7 -0.73374 + 6 ALA 5 ALA 7 -1.36507 + 7 ALA 5 ALA 8 -0.96163 + 8 ALA 6 ALA 8 -1.55493 + 9 ALA 6 ALA 9 -0.58760 + 10 ALA 7 ALA 9 -1.03137 + 11 ALA 8 ALA 10 -0.55516 + 12 ALA 17 ALA 19 -0.54069 + 13 ALA 18 ALA 20 -0.56532 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61586 + 2 ALA 3 ALA 5 -1.54170 + 3 ALA 3 ALA 6 -0.86326 + 4 ALA 4 ALA 6 -1.39255 + 5 ALA 4 ALA 7 -0.73374 + 6 ALA 5 ALA 7 -1.36507 + 7 ALA 5 ALA 8 -0.96163 + 8 ALA 6 ALA 8 -1.55493 + 9 ALA 6 ALA 9 -0.58760 + 10 ALA 7 ALA 9 -1.03137 + 11 ALA 8 ALA 10 -0.55516 + 12 ALA 17 ALA 19 -0.54069 + 13 ALA 18 ALA 20 -0.56532 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 17 ALA 19 + 21 ALA 17 ALA 20 + 22 ALA 17 ALA 21 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.9190053905730 + VDW energy between peptide-group centers: -17.8919729970945 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60219 + 2 ALA 3 ALA 5 -1.43059 + 3 ALA 3 ALA 6 -0.65273 + 4 ALA 4 ALA 6 -1.19720 + 5 ALA 4 ALA 7 -0.61108 + 6 ALA 5 ALA 7 -1.43706 + 7 ALA 5 ALA 8 -0.83217 + 8 ALA 6 ALA 8 -1.52264 + 9 ALA 6 ALA 9 -0.69309 + 10 ALA 7 ALA 9 -1.15566 + 11 ALA 8 ALA 10 -0.57074 + 12 ALA 17 ALA 19 -0.59599 + 13 ALA 17 ALA 20 -0.41547 + 14 ALA 18 ALA 20 -1.09430 + 15 ALA 18 ALA 21 -0.30191 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60219 + 2 ALA 3 ALA 5 -1.43059 + 3 ALA 3 ALA 6 -0.65273 + 4 ALA 4 ALA 6 -1.19720 + 5 ALA 4 ALA 7 -0.61108 + 6 ALA 5 ALA 7 -1.43706 + 7 ALA 5 ALA 8 -0.83217 + 8 ALA 6 ALA 8 -1.52264 + 9 ALA 6 ALA 9 -0.69309 + 10 ALA 7 ALA 9 -1.15566 + 11 ALA 8 ALA 10 -0.57074 + 12 ALA 17 ALA 19 -0.59599 + 13 ALA 17 ALA 20 -0.41547 + 14 ALA 18 ALA 20 -1.09430 + 15 ALA 18 ALA 21 -0.30191 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 17 ALA 20 + 23 ALA 18 ALA 20 + 24 ALA 18 ALA 21 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -15.7365039153559 + VDW energy between peptide-group centers: -17.1923606591663 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.95238 + 2 ALA 2 ALA 5 -0.39983 + 3 ALA 3 ALA 5 -1.34780 + 4 ALA 3 ALA 6 -0.57106 + 5 ALA 4 ALA 6 -1.16388 + 6 ALA 4 ALA 7 -0.50304 + 7 ALA 5 ALA 7 -1.31944 + 8 ALA 5 ALA 8 -0.51574 + 9 ALA 6 ALA 8 -1.22479 + 10 ALA 6 ALA 9 -0.50326 + 11 ALA 7 ALA 9 -1.31895 + 12 ALA 8 ALA 10 -0.70810 + 13 ALA 17 ALA 19 -0.80662 + 14 ALA 18 ALA 20 -1.08718 + 15 ALA 18 ALA 21 -0.58518 + 16 ALA 19 ALA 21 -1.42218 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.95238 + 2 ALA 2 ALA 5 -0.39983 + 3 ALA 3 ALA 5 -1.34780 + 4 ALA 3 ALA 6 -0.57106 + 5 ALA 4 ALA 6 -1.16388 + 6 ALA 4 ALA 7 -0.50304 + 7 ALA 5 ALA 7 -1.31944 + 8 ALA 5 ALA 8 -0.51574 + 9 ALA 6 ALA 8 -1.22479 + 10 ALA 6 ALA 9 -0.50326 + 11 ALA 7 ALA 9 -1.31895 + 12 ALA 8 ALA 10 -0.70810 + 13 ALA 17 ALA 19 -0.80662 + 14 ALA 18 ALA 20 -1.08718 + 15 ALA 18 ALA 21 -0.58518 + 16 ALA 19 ALA 21 -1.42218 +Helix 1 1 10 + UNRES seq: + helix 2 11 +Velocities reset to random values, time 8590.57 +Momenta zeroed out, time 8590.57 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 7 ALA 11 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 13 ALA 15 + 25 ALA 14 ALA 16 + 26 ALA 16 ALA 18 + 27 ALA 17 ALA 19 + 28 ALA 18 ALA 20 + 29 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.3144542097641 + VDW energy between peptide-group centers: -17.2394095127990 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.02392 + 2 ALA 2 ALA 5 -0.34473 + 3 ALA 3 ALA 5 -1.18567 + 4 ALA 3 ALA 6 -0.59074 + 5 ALA 4 ALA 6 -1.51164 + 6 ALA 4 ALA 7 -0.68955 + 7 ALA 5 ALA 7 -1.27294 + 8 ALA 5 ALA 8 -0.66176 + 9 ALA 6 ALA 8 -1.33970 + 10 ALA 6 ALA 9 -0.50125 + 11 ALA 7 ALA 9 -1.14332 + 12 ALA 7 ALA 10 -0.35069 + 13 ALA 8 ALA 10 -1.13384 + 14 ALA 18 ALA 20 -0.64985 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.02392 + 2 ALA 2 ALA 5 -0.34473 + 3 ALA 3 ALA 5 -1.18567 + 4 ALA 3 ALA 6 -0.59074 + 5 ALA 4 ALA 6 -1.51164 + 6 ALA 4 ALA 7 -0.68955 + 7 ALA 5 ALA 7 -1.27294 + 8 ALA 5 ALA 8 -0.66176 + 9 ALA 6 ALA 8 -1.33970 + 10 ALA 6 ALA 9 -0.50125 + 11 ALA 7 ALA 9 -1.14332 + 12 ALA 7 ALA 10 -0.35069 + 13 ALA 8 ALA 10 -1.13384 + 14 ALA 18 ALA 20 -0.64985 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 9 D 12 + 19 ALA 10 D 12 + 20 ALA 10 ALA 13 + 21 ALA 11 ALA 13 + 22 D 12 ALA 14 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + 25 ALA 18 ALA 20 + 26 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8500438894851 + VDW energy between peptide-group centers: -16.3744313863673 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88096 + 2 ALA 2 ALA 5 -0.30741 + 3 ALA 3 ALA 5 -1.06858 + 4 ALA 3 ALA 6 -0.59367 + 5 ALA 4 ALA 6 -1.52803 + 6 ALA 4 ALA 7 -0.60258 + 7 ALA 5 ALA 7 -1.24824 + 8 ALA 5 ALA 8 -0.58032 + 9 ALA 6 ALA 8 -1.45240 + 10 ALA 6 ALA 9 -0.33085 + 11 ALA 7 ALA 9 -0.79447 + 12 ALA 8 ALA 10 -1.15168 + 13 ALA 18 ALA 20 -0.54949 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88096 + 2 ALA 2 ALA 5 -0.30741 + 3 ALA 3 ALA 5 -1.06858 + 4 ALA 3 ALA 6 -0.59367 + 5 ALA 4 ALA 6 -1.52803 + 6 ALA 4 ALA 7 -0.60258 + 7 ALA 5 ALA 7 -1.24824 + 8 ALA 5 ALA 8 -0.58032 + 9 ALA 6 ALA 8 -1.45240 + 10 ALA 6 ALA 9 -0.33085 + 11 ALA 7 ALA 9 -0.79447 + 12 ALA 8 ALA 10 -1.15168 + 13 ALA 18 ALA 20 -0.54949 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.9163310996207 + VDW energy between peptide-group centers: -14.3215067503787 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84603 + 2 ALA 2 ALA 5 -0.45937 + 3 ALA 3 ALA 5 -1.54845 + 4 ALA 3 ALA 6 -0.61451 + 5 ALA 4 ALA 6 -1.14082 + 6 ALA 4 ALA 7 -0.73116 + 7 ALA 5 ALA 7 -1.86122 + 8 ALA 5 ALA 8 -0.71559 + 9 ALA 6 ALA 8 -1.14911 + 10 ALA 6 ALA 9 -0.49889 + 11 ALA 7 ALA 9 -1.45402 + 12 ALA 7 ALA 10 -0.37728 + 13 ALA 8 ALA 10 -0.88742 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84603 + 2 ALA 2 ALA 5 -0.45937 + 3 ALA 3 ALA 5 -1.54845 + 4 ALA 3 ALA 6 -0.61451 + 5 ALA 4 ALA 6 -1.14082 + 6 ALA 4 ALA 7 -0.73116 + 7 ALA 5 ALA 7 -1.86122 + 8 ALA 5 ALA 8 -0.71559 + 9 ALA 6 ALA 8 -1.14911 + 10 ALA 6 ALA 9 -0.49889 + 11 ALA 7 ALA 9 -1.45402 + 12 ALA 7 ALA 10 -0.37728 + 13 ALA 8 ALA 10 -0.88742 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2253755496571 + VDW energy between peptide-group centers: -15.1220585379571 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91147 + 2 ALA 3 ALA 5 -1.13878 + 3 ALA 3 ALA 6 -0.57201 + 4 ALA 4 ALA 6 -1.42047 + 5 ALA 4 ALA 7 -0.65255 + 6 ALA 5 ALA 7 -1.10810 + 7 ALA 5 ALA 8 -0.71495 + 8 ALA 6 ALA 8 -1.45247 + 9 ALA 6 ALA 9 -0.90258 + 10 ALA 7 ALA 9 -1.24546 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91147 + 2 ALA 3 ALA 5 -1.13878 + 3 ALA 3 ALA 6 -0.57201 + 4 ALA 4 ALA 6 -1.42047 + 5 ALA 4 ALA 7 -0.65255 + 6 ALA 5 ALA 7 -1.10810 + 7 ALA 5 ALA 8 -0.71495 + 8 ALA 6 ALA 8 -1.45247 + 9 ALA 6 ALA 9 -0.90258 + 10 ALA 7 ALA 9 -1.24546 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.5353948120960 + VDW energy between peptide-group centers: -12.9893474778881 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79426 + 2 ALA 2 ALA 5 -0.43859 + 3 ALA 3 ALA 5 -1.53528 + 4 ALA 3 ALA 6 -0.77736 + 5 ALA 4 ALA 6 -1.20169 + 6 ALA 4 ALA 7 -0.54340 + 7 ALA 5 ALA 7 -1.41038 + 8 ALA 5 ALA 8 -0.79238 + 9 ALA 6 ALA 8 -1.58920 + 10 ALA 6 ALA 9 -0.60812 + 11 ALA 7 ALA 9 -1.16646 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79426 + 2 ALA 2 ALA 5 -0.43859 + 3 ALA 3 ALA 5 -1.53528 + 4 ALA 3 ALA 6 -0.77736 + 5 ALA 4 ALA 6 -1.20169 + 6 ALA 4 ALA 7 -0.54340 + 7 ALA 5 ALA 7 -1.41038 + 8 ALA 5 ALA 8 -0.79238 + 9 ALA 6 ALA 8 -1.58920 + 10 ALA 6 ALA 9 -0.60812 + 11 ALA 7 ALA 9 -1.16646 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 11 ALA 13 + 17 ALA 14 ALA 16 + 18 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.2546479379969 + VDW energy between peptide-group centers: -14.7767979193365 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74683 + 2 ALA 2 ALA 5 -0.34303 + 3 ALA 3 ALA 5 -1.39692 + 4 ALA 3 ALA 6 -0.48492 + 5 ALA 4 ALA 6 -1.05488 + 6 ALA 4 ALA 7 -0.35919 + 7 ALA 5 ALA 7 -1.11542 + 8 ALA 5 ALA 8 -0.53391 + 9 ALA 6 ALA 8 -1.22123 + 10 ALA 6 ALA 9 -0.36947 + 11 ALA 7 ALA 9 -0.94530 + 12 ALA 8 ALA 10 -0.61467 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74683 + 2 ALA 2 ALA 5 -0.34303 + 3 ALA 3 ALA 5 -1.39692 + 4 ALA 3 ALA 6 -0.48492 + 5 ALA 4 ALA 6 -1.05488 + 6 ALA 4 ALA 7 -0.35919 + 7 ALA 5 ALA 7 -1.11542 + 8 ALA 5 ALA 8 -0.53391 + 9 ALA 6 ALA 8 -1.22123 + 10 ALA 6 ALA 9 -0.36947 + 11 ALA 7 ALA 9 -0.94530 + 12 ALA 8 ALA 10 -0.61467 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0002203226467 + VDW energy between peptide-group centers: -15.1993650034671 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.94721 + 2 ALA 3 ALA 5 -1.12601 + 3 ALA 3 ALA 6 -0.41585 + 4 ALA 4 ALA 6 -1.15458 + 5 ALA 4 ALA 7 -0.64542 + 6 ALA 5 ALA 7 -1.43448 + 7 ALA 5 ALA 8 -0.84698 + 8 ALA 6 ALA 8 -1.39420 + 9 ALA 6 ALA 9 -0.55224 + 10 ALA 7 ALA 9 -1.13587 + 11 ALA 8 ALA 10 -0.59246 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.94721 + 2 ALA 3 ALA 5 -1.12601 + 3 ALA 3 ALA 6 -0.41585 + 4 ALA 4 ALA 6 -1.15458 + 5 ALA 4 ALA 7 -0.64542 + 6 ALA 5 ALA 7 -1.43448 + 7 ALA 5 ALA 8 -0.84698 + 8 ALA 6 ALA 8 -1.39420 + 9 ALA 6 ALA 9 -0.55224 + 10 ALA 7 ALA 9 -1.13587 + 11 ALA 8 ALA 10 -0.59246 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 14 ALA 16 + 21 ALA 15 ALA 17 + 22 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3472147436017 + VDW energy between peptide-group centers: -16.2187765817414 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.92617 + 2 ALA 3 ALA 5 -1.02433 + 3 ALA 3 ALA 6 -0.46776 + 4 ALA 4 ALA 6 -1.21652 + 5 ALA 4 ALA 7 -0.74665 + 6 ALA 5 ALA 7 -1.37298 + 7 ALA 5 ALA 8 -0.73668 + 8 ALA 6 ALA 8 -1.36513 + 9 ALA 6 ALA 9 -0.60010 + 10 ALA 7 ALA 9 -1.22280 + 11 ALA 8 ALA 10 -0.64926 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.92617 + 2 ALA 3 ALA 5 -1.02433 + 3 ALA 3 ALA 6 -0.46776 + 4 ALA 4 ALA 6 -1.21652 + 5 ALA 4 ALA 7 -0.74665 + 6 ALA 5 ALA 7 -1.37298 + 7 ALA 5 ALA 8 -0.73668 + 8 ALA 6 ALA 8 -1.36513 + 9 ALA 6 ALA 9 -0.60010 + 10 ALA 7 ALA 9 -1.22280 + 11 ALA 8 ALA 10 -0.64926 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 6 ALA 10 + 16 ALA 7 ALA 9 + 17 ALA 7 ALA 10 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + 24 ALA 14 ALA 16 + 25 ALA 15 ALA 17 + 26 ALA 18 ALA 20 + 27 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.4442160545757 + VDW energy between peptide-group centers: -13.5421816472660 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.01553 + 2 ALA 2 ALA 5 -0.50530 + 3 ALA 3 ALA 5 -1.54349 + 4 ALA 3 ALA 6 -0.69538 + 5 ALA 4 ALA 6 -1.24610 + 6 ALA 4 ALA 7 -0.65836 + 7 ALA 5 ALA 7 -1.71672 + 8 ALA 5 ALA 8 -0.63927 + 9 ALA 6 ALA 8 -1.30940 + 10 ALA 6 ALA 9 -0.67069 + 11 ALA 7 ALA 9 -1.43285 + 12 ALA 7 ALA 10 -0.41186 + 13 ALA 8 ALA 10 -0.84942 + 14 ALA 19 ALA 21 -0.67152 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.01553 + 2 ALA 2 ALA 5 -0.50530 + 3 ALA 3 ALA 5 -1.54349 + 4 ALA 3 ALA 6 -0.69538 + 5 ALA 4 ALA 6 -1.24610 + 6 ALA 4 ALA 7 -0.65836 + 7 ALA 5 ALA 7 -1.71672 + 8 ALA 5 ALA 8 -0.63927 + 9 ALA 6 ALA 8 -1.30940 + 10 ALA 6 ALA 9 -0.67069 + 11 ALA 7 ALA 9 -1.43285 + 12 ALA 7 ALA 10 -0.41186 + 13 ALA 8 ALA 10 -0.84942 + 14 ALA 19 ALA 21 -0.67152 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 15 ALA 17 + 23 ALA 16 ALA 18 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6684384554115 + VDW energy between peptide-group centers: -15.8901396218723 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74468 + 2 ALA 2 ALA 5 -0.35305 + 3 ALA 3 ALA 5 -1.50442 + 4 ALA 3 ALA 6 -0.69894 + 5 ALA 4 ALA 6 -1.17135 + 6 ALA 4 ALA 7 -0.46308 + 7 ALA 5 ALA 7 -1.16117 + 8 ALA 5 ALA 8 -0.59559 + 9 ALA 6 ALA 8 -1.35387 + 10 ALA 6 ALA 9 -0.78385 + 11 ALA 7 ALA 9 -1.26664 + 12 ALA 7 ALA 10 -0.36285 + 13 ALA 8 ALA 10 -0.78820 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74468 + 2 ALA 2 ALA 5 -0.35305 + 3 ALA 3 ALA 5 -1.50442 + 4 ALA 3 ALA 6 -0.69894 + 5 ALA 4 ALA 6 -1.17135 + 6 ALA 4 ALA 7 -0.46308 + 7 ALA 5 ALA 7 -1.16117 + 8 ALA 5 ALA 8 -0.59559 + 9 ALA 6 ALA 8 -1.35387 + 10 ALA 6 ALA 9 -0.78385 + 11 ALA 7 ALA 9 -1.26664 + 12 ALA 7 ALA 10 -0.36285 + 13 ALA 8 ALA 10 -0.78820 +Helix 1 1 11 + UNRES seq: + helix 2 12 +Velocities reset to random values, time 8675.37 +Momenta zeroed out, time 8675.37 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0705561207761 + VDW energy between peptide-group centers: -15.0466760670766 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71691 + 2 ALA 2 ALA 5 -0.36465 + 3 ALA 3 ALA 5 -1.47349 + 4 ALA 3 ALA 6 -0.70302 + 5 ALA 4 ALA 6 -1.15850 + 6 ALA 4 ALA 7 -0.60761 + 7 ALA 5 ALA 7 -1.53746 + 8 ALA 5 ALA 8 -0.71583 + 9 ALA 6 ALA 8 -1.26458 + 10 ALA 6 ALA 9 -0.73768 + 11 ALA 7 ALA 9 -1.40811 + 12 ALA 8 ALA 10 -0.71348 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71691 + 2 ALA 2 ALA 5 -0.36465 + 3 ALA 3 ALA 5 -1.47349 + 4 ALA 3 ALA 6 -0.70302 + 5 ALA 4 ALA 6 -1.15850 + 6 ALA 4 ALA 7 -0.60761 + 7 ALA 5 ALA 7 -1.53746 + 8 ALA 5 ALA 8 -0.71583 + 9 ALA 6 ALA 8 -1.26458 + 10 ALA 6 ALA 9 -0.73768 + 11 ALA 7 ALA 9 -1.40811 + 12 ALA 8 ALA 10 -0.71348 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 14 ALA 16 + 23 ALA 15 ALA 17 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6123229746559 + VDW energy between peptide-group centers: -15.2511766699957 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75525 + 2 ALA 2 ALA 5 -0.36279 + 3 ALA 3 ALA 5 -1.44940 + 4 ALA 3 ALA 6 -0.62000 + 5 ALA 4 ALA 6 -1.21419 + 6 ALA 4 ALA 7 -0.62126 + 7 ALA 5 ALA 7 -1.45152 + 8 ALA 5 ALA 8 -0.58055 + 9 ALA 6 ALA 8 -1.13429 + 10 ALA 6 ALA 9 -0.66414 + 11 ALA 7 ALA 9 -1.35625 + 12 ALA 7 ALA 10 -0.46688 + 13 ALA 8 ALA 10 -0.79115 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75525 + 2 ALA 2 ALA 5 -0.36279 + 3 ALA 3 ALA 5 -1.44940 + 4 ALA 3 ALA 6 -0.62000 + 5 ALA 4 ALA 6 -1.21419 + 6 ALA 4 ALA 7 -0.62126 + 7 ALA 5 ALA 7 -1.45152 + 8 ALA 5 ALA 8 -0.58055 + 9 ALA 6 ALA 8 -1.13429 + 10 ALA 6 ALA 9 -0.66414 + 11 ALA 7 ALA 9 -1.35625 + 12 ALA 7 ALA 10 -0.46688 + 13 ALA 8 ALA 10 -0.79115 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8810814360653 + VDW energy between peptide-group centers: -13.6385286764671 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.88751 + 2 ALA 2 ALA 5 -0.43296 + 3 ALA 3 ALA 5 -1.63470 + 4 ALA 3 ALA 6 -0.79032 + 5 ALA 4 ALA 6 -1.40474 + 6 ALA 4 ALA 7 -0.79061 + 7 ALA 5 ALA 7 -1.60282 + 8 ALA 5 ALA 8 -0.49037 + 9 ALA 6 ALA 8 -0.96050 + 10 ALA 7 ALA 9 -1.13467 + 11 ALA 8 ALA 10 -0.90974 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.88751 + 2 ALA 2 ALA 5 -0.43296 + 3 ALA 3 ALA 5 -1.63470 + 4 ALA 3 ALA 6 -0.79032 + 5 ALA 4 ALA 6 -1.40474 + 6 ALA 4 ALA 7 -0.79061 + 7 ALA 5 ALA 7 -1.60282 + 8 ALA 5 ALA 8 -0.49037 + 9 ALA 6 ALA 8 -0.96050 + 10 ALA 7 ALA 9 -1.13467 + 11 ALA 8 ALA 10 -0.90974 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 11 ALA 13 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.7698155534594 + VDW energy between peptide-group centers: -15.8940125149817 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.72423 + 2 ALA 3 ALA 5 -0.79497 + 3 ALA 3 ALA 6 -0.39845 + 4 ALA 4 ALA 6 -1.36418 + 5 ALA 4 ALA 7 -0.61118 + 6 ALA 5 ALA 7 -1.19703 + 7 ALA 5 ALA 8 -0.59866 + 8 ALA 6 ALA 8 -1.35613 + 9 ALA 6 ALA 9 -0.42393 + 10 ALA 7 ALA 9 -0.92099 + 11 ALA 8 ALA 10 -0.83179 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.72423 + 2 ALA 3 ALA 5 -0.79497 + 3 ALA 3 ALA 6 -0.39845 + 4 ALA 4 ALA 6 -1.36418 + 5 ALA 4 ALA 7 -0.61118 + 6 ALA 5 ALA 7 -1.19703 + 7 ALA 5 ALA 8 -0.59866 + 8 ALA 6 ALA 8 -1.35613 + 9 ALA 6 ALA 9 -0.42393 + 10 ALA 7 ALA 9 -0.92099 + 11 ALA 8 ALA 10 -0.83179 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 ALA 16 ALA 18 + 20 ALA 17 ALA 19 + 21 ALA 18 ALA 20 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8658911703304 + VDW energy between peptide-group centers: -15.2229024729798 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61928 + 2 ALA 3 ALA 5 -0.99342 + 3 ALA 4 ALA 6 -1.10600 + 4 ALA 4 ALA 7 -0.55111 + 5 ALA 5 ALA 7 -1.53745 + 6 ALA 5 ALA 8 -0.70659 + 7 ALA 6 ALA 8 -1.23391 + 8 ALA 6 ALA 9 -0.71180 + 9 ALA 7 ALA 9 -1.51154 + 10 ALA 8 ALA 10 -0.63812 + 11 ALA 17 ALA 19 -0.50314 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61928 + 2 ALA 3 ALA 5 -0.99342 + 3 ALA 4 ALA 6 -1.10600 + 4 ALA 4 ALA 7 -0.55111 + 5 ALA 5 ALA 7 -1.53745 + 6 ALA 5 ALA 8 -0.70659 + 7 ALA 6 ALA 8 -1.23391 + 8 ALA 6 ALA 9 -0.71180 + 9 ALA 7 ALA 9 -1.51154 + 10 ALA 8 ALA 10 -0.63812 + 11 ALA 17 ALA 19 -0.50314 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 11 ALA 13 + 19 D 12 ALA 14 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2027314027230 + VDW energy between peptide-group centers: -14.4026291629374 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52133 + 2 ALA 3 ALA 5 -1.12349 + 3 ALA 3 ALA 6 -0.38889 + 4 ALA 4 ALA 6 -1.16627 + 5 ALA 4 ALA 7 -0.50559 + 6 ALA 5 ALA 7 -1.62455 + 7 ALA 5 ALA 8 -0.83055 + 8 ALA 6 ALA 8 -1.46341 + 9 ALA 6 ALA 9 -0.61104 + 10 ALA 7 ALA 9 -1.23554 + 11 ALA 8 ALA 10 -0.74871 + 12 ALA 17 ALA 19 -0.53068 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52133 + 2 ALA 3 ALA 5 -1.12349 + 3 ALA 3 ALA 6 -0.38889 + 4 ALA 4 ALA 6 -1.16627 + 5 ALA 4 ALA 7 -0.50559 + 6 ALA 5 ALA 7 -1.62455 + 7 ALA 5 ALA 8 -0.83055 + 8 ALA 6 ALA 8 -1.46341 + 9 ALA 6 ALA 9 -0.61104 + 10 ALA 7 ALA 9 -1.23554 + 11 ALA 8 ALA 10 -0.74871 + 12 ALA 17 ALA 19 -0.53068 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3602714047669 + VDW energy between peptide-group centers: -14.7514323038303 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.66250 + 2 ALA 3 ALA 5 -1.56978 + 3 ALA 3 ALA 6 -0.86598 + 4 ALA 4 ALA 6 -1.33290 + 5 ALA 4 ALA 7 -0.66496 + 6 ALA 5 ALA 7 -1.31338 + 7 ALA 5 ALA 8 -0.64245 + 8 ALA 6 ALA 8 -1.31581 + 9 ALA 6 ALA 9 -0.46360 + 10 ALA 7 ALA 9 -1.04619 + 11 ALA 8 ALA 10 -0.60296 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.66250 + 2 ALA 3 ALA 5 -1.56978 + 3 ALA 3 ALA 6 -0.86598 + 4 ALA 4 ALA 6 -1.33290 + 5 ALA 4 ALA 7 -0.66496 + 6 ALA 5 ALA 7 -1.31338 + 7 ALA 5 ALA 8 -0.64245 + 8 ALA 6 ALA 8 -1.31581 + 9 ALA 6 ALA 9 -0.46360 + 10 ALA 7 ALA 9 -1.04619 + 11 ALA 8 ALA 10 -0.60296 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8221289072563 + VDW energy between peptide-group centers: -15.4394630404781 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65861 + 2 ALA 3 ALA 5 -1.40592 + 3 ALA 3 ALA 6 -0.60079 + 4 ALA 4 ALA 6 -1.15136 + 5 ALA 4 ALA 7 -0.70586 + 6 ALA 5 ALA 7 -1.53736 + 7 ALA 5 ALA 8 -0.71672 + 8 ALA 6 ALA 8 -1.24653 + 9 ALA 6 ALA 9 -0.69116 + 10 ALA 7 ALA 9 -1.45413 + 11 ALA 8 ALA 10 -0.56933 + 12 ALA 17 ALA 19 -0.50517 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65861 + 2 ALA 3 ALA 5 -1.40592 + 3 ALA 3 ALA 6 -0.60079 + 4 ALA 4 ALA 6 -1.15136 + 5 ALA 4 ALA 7 -0.70586 + 6 ALA 5 ALA 7 -1.53736 + 7 ALA 5 ALA 8 -0.71672 + 8 ALA 6 ALA 8 -1.24653 + 9 ALA 6 ALA 9 -0.69116 + 10 ALA 7 ALA 9 -1.45413 + 11 ALA 8 ALA 10 -0.56933 + 12 ALA 17 ALA 19 -0.50517 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 7 ALA 11 + 18 ALA 8 ALA 10 + 19 ALA 8 ALA 11 + 20 ALA 9 ALA 11 + 21 ALA 16 ALA 18 + 22 ALA 17 ALA 19 + 23 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0973652065311 + VDW energy between peptide-group centers: -14.4291894322658 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61175 + 2 ALA 3 ALA 5 -1.24287 + 3 ALA 3 ALA 6 -0.58964 + 4 ALA 4 ALA 6 -1.38292 + 5 ALA 4 ALA 7 -0.57570 + 6 ALA 5 ALA 7 -1.29595 + 7 ALA 5 ALA 8 -0.75679 + 8 ALA 6 ALA 8 -1.57932 + 9 ALA 6 ALA 9 -0.76758 + 10 ALA 7 ALA 9 -1.19900 + 11 ALA 7 ALA 10 -0.46792 + 12 ALA 8 ALA 10 -1.03798 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61175 + 2 ALA 3 ALA 5 -1.24287 + 3 ALA 3 ALA 6 -0.58964 + 4 ALA 4 ALA 6 -1.38292 + 5 ALA 4 ALA 7 -0.57570 + 6 ALA 5 ALA 7 -1.29595 + 7 ALA 5 ALA 8 -0.75679 + 8 ALA 6 ALA 8 -1.57932 + 9 ALA 6 ALA 9 -0.76758 + 10 ALA 7 ALA 9 -1.19900 + 11 ALA 7 ALA 10 -0.46792 + 12 ALA 8 ALA 10 -1.03798 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -14.1915490596829 + VDW energy between peptide-group centers: -13.4190572181944 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.84212 + 2 ALA 2 ALA 5 -0.38046 + 3 ALA 3 ALA 5 -1.49585 + 4 ALA 3 ALA 6 -0.72671 + 5 ALA 4 ALA 6 -1.30944 + 6 ALA 4 ALA 7 -0.69782 + 7 ALA 5 ALA 7 -1.51948 + 8 ALA 5 ALA 8 -0.73947 + 9 ALA 6 ALA 8 -1.38427 + 10 ALA 6 ALA 9 -0.56401 + 11 ALA 7 ALA 9 -1.34347 + 12 ALA 7 ALA 10 -0.53448 + 13 ALA 8 ALA 10 -1.23998 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.84212 + 2 ALA 2 ALA 5 -0.38046 + 3 ALA 3 ALA 5 -1.49585 + 4 ALA 3 ALA 6 -0.72671 + 5 ALA 4 ALA 6 -1.30944 + 6 ALA 4 ALA 7 -0.69782 + 7 ALA 5 ALA 7 -1.51948 + 8 ALA 5 ALA 8 -0.73947 + 9 ALA 6 ALA 8 -1.38427 + 10 ALA 6 ALA 9 -0.56401 + 11 ALA 7 ALA 9 -1.34347 + 12 ALA 7 ALA 10 -0.53448 + 13 ALA 8 ALA 10 -1.23998 +Helix 1 1 11 + UNRES seq: + helix 2 12 +Velocities reset to random values, time 8768.11 +Momenta zeroed out, time 8768.11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + 20 ALA 16 ALA 18 + 21 ALA 17 ALA 19 + 22 ALA 18 ALA 20 + 23 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0803825813964 + VDW energy between peptide-group centers: -16.2360556222319 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76668 + 2 ALA 3 ALA 5 -1.00403 + 3 ALA 3 ALA 6 -0.49584 + 4 ALA 4 ALA 6 -1.26854 + 5 ALA 4 ALA 7 -0.69292 + 6 ALA 5 ALA 7 -1.40996 + 7 ALA 5 ALA 8 -0.63534 + 8 ALA 6 ALA 8 -1.31263 + 9 ALA 6 ALA 9 -0.43740 + 10 ALA 7 ALA 9 -1.07979 + 11 ALA 8 ALA 10 -0.68705 + 12 ALA 17 ALA 19 -0.76787 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76668 + 2 ALA 3 ALA 5 -1.00403 + 3 ALA 3 ALA 6 -0.49584 + 4 ALA 4 ALA 6 -1.26854 + 5 ALA 4 ALA 7 -0.69292 + 6 ALA 5 ALA 7 -1.40996 + 7 ALA 5 ALA 8 -0.63534 + 8 ALA 6 ALA 8 -1.31263 + 9 ALA 6 ALA 9 -0.43740 + 10 ALA 7 ALA 9 -1.07979 + 11 ALA 8 ALA 10 -0.68705 + 12 ALA 17 ALA 19 -0.76787 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + 24 ALA 18 ALA 20 + 25 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.9904696638867 + VDW energy between peptide-group centers: -14.0560862549781 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74230 + 2 ALA 2 ALA 5 -0.31596 + 3 ALA 3 ALA 5 -1.47452 + 4 ALA 3 ALA 6 -0.56318 + 5 ALA 4 ALA 6 -1.10711 + 6 ALA 4 ALA 7 -0.60704 + 7 ALA 5 ALA 7 -1.67295 + 8 ALA 5 ALA 8 -0.69291 + 9 ALA 6 ALA 8 -1.15267 + 10 ALA 6 ALA 9 -0.72913 + 11 ALA 7 ALA 9 -1.63353 + 12 ALA 7 ALA 10 -0.32820 + 13 ALA 8 ALA 10 -0.69219 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74230 + 2 ALA 2 ALA 5 -0.31596 + 3 ALA 3 ALA 5 -1.47452 + 4 ALA 3 ALA 6 -0.56318 + 5 ALA 4 ALA 6 -1.10711 + 6 ALA 4 ALA 7 -0.60704 + 7 ALA 5 ALA 7 -1.67295 + 8 ALA 5 ALA 8 -0.69291 + 9 ALA 6 ALA 8 -1.15267 + 10 ALA 6 ALA 9 -0.72913 + 11 ALA 7 ALA 9 -1.63353 + 12 ALA 7 ALA 10 -0.32820 + 13 ALA 8 ALA 10 -0.69219 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 10 ALA 13 + 20 ALA 11 ALA 13 + 21 D 12 ALA 14 + 22 ALA 16 ALA 18 + 23 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1306087184812 + VDW energy between peptide-group centers: -14.7242147177022 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64250 + 2 ALA 2 ALA 5 -0.32037 + 3 ALA 3 ALA 5 -1.46872 + 4 ALA 3 ALA 6 -0.64252 + 5 ALA 4 ALA 6 -1.13594 + 6 ALA 4 ALA 7 -0.40313 + 7 ALA 5 ALA 7 -1.23346 + 8 ALA 5 ALA 8 -0.59578 + 9 ALA 6 ALA 8 -1.29228 + 10 ALA 6 ALA 9 -0.65831 + 11 ALA 7 ALA 9 -1.31319 + 12 ALA 7 ALA 10 -0.38305 + 13 ALA 8 ALA 10 -0.97129 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64250 + 2 ALA 2 ALA 5 -0.32037 + 3 ALA 3 ALA 5 -1.46872 + 4 ALA 3 ALA 6 -0.64252 + 5 ALA 4 ALA 6 -1.13594 + 6 ALA 4 ALA 7 -0.40313 + 7 ALA 5 ALA 7 -1.23346 + 8 ALA 5 ALA 8 -0.59578 + 9 ALA 6 ALA 8 -1.29228 + 10 ALA 6 ALA 9 -0.65831 + 11 ALA 7 ALA 9 -1.31319 + 12 ALA 7 ALA 10 -0.38305 + 13 ALA 8 ALA 10 -0.97129 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 9 D 12 + 20 ALA 10 D 12 + 21 ALA 10 ALA 13 + 22 ALA 11 ALA 13 + 23 D 12 ALA 14 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2744277406198 + VDW energy between peptide-group centers: -13.9873374502843 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.70598 + 2 ALA 2 ALA 5 -0.32583 + 3 ALA 3 ALA 5 -1.47132 + 4 ALA 3 ALA 6 -0.67275 + 5 ALA 4 ALA 6 -1.17275 + 6 ALA 4 ALA 7 -0.57256 + 7 ALA 5 ALA 7 -1.27609 + 8 ALA 5 ALA 8 -0.45013 + 9 ALA 6 ALA 8 -0.94715 + 10 ALA 6 ALA 9 -0.55097 + 11 ALA 7 ALA 9 -1.65638 + 12 ALA 7 ALA 10 -0.48398 + 13 ALA 8 ALA 10 -0.89986 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.70598 + 2 ALA 2 ALA 5 -0.32583 + 3 ALA 3 ALA 5 -1.47132 + 4 ALA 3 ALA 6 -0.67275 + 5 ALA 4 ALA 6 -1.17275 + 6 ALA 4 ALA 7 -0.57256 + 7 ALA 5 ALA 7 -1.27609 + 8 ALA 5 ALA 8 -0.45013 + 9 ALA 6 ALA 8 -0.94715 + 10 ALA 6 ALA 9 -0.55097 + 11 ALA 7 ALA 9 -1.65638 + 12 ALA 7 ALA 10 -0.48398 + 13 ALA 8 ALA 10 -0.89986 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 9 D 12 + 21 ALA 10 D 12 + 22 ALA 11 ALA 13 + 23 ALA 16 ALA 18 + 24 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.0633721167855 + VDW energy between peptide-group centers: -13.3016655194526 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.60073 + 2 ALA 3 ALA 5 -1.28562 + 3 ALA 3 ALA 6 -0.58286 + 4 ALA 4 ALA 6 -1.41787 + 5 ALA 4 ALA 7 -0.93622 + 6 ALA 5 ALA 7 -1.53768 + 7 ALA 5 ALA 8 -0.61271 + 8 ALA 6 ALA 8 -1.11082 + 9 ALA 6 ALA 9 -0.56900 + 10 ALA 7 ALA 9 -1.42443 + 11 ALA 7 ALA 10 -0.61401 + 12 ALA 8 ALA 10 -1.09942 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.60073 + 2 ALA 3 ALA 5 -1.28562 + 3 ALA 3 ALA 6 -0.58286 + 4 ALA 4 ALA 6 -1.41787 + 5 ALA 4 ALA 7 -0.93622 + 6 ALA 5 ALA 7 -1.53768 + 7 ALA 5 ALA 8 -0.61271 + 8 ALA 6 ALA 8 -1.11082 + 9 ALA 6 ALA 9 -0.56900 + 10 ALA 7 ALA 9 -1.42443 + 11 ALA 7 ALA 10 -0.61401 + 12 ALA 8 ALA 10 -1.09942 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 9 D 12 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4850223688788 + VDW energy between peptide-group centers: -13.7003551877812 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.76833 + 2 ALA 3 ALA 5 -1.22747 + 3 ALA 3 ALA 6 -0.40509 + 4 ALA 4 ALA 6 -1.12169 + 5 ALA 4 ALA 7 -0.66381 + 6 ALA 5 ALA 7 -1.67446 + 7 ALA 5 ALA 8 -0.64455 + 8 ALA 6 ALA 8 -1.09239 + 9 ALA 6 ALA 9 -0.38126 + 10 ALA 7 ALA 9 -1.18060 + 11 ALA 7 ALA 10 -0.30942 + 12 ALA 8 ALA 10 -0.81630 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.76833 + 2 ALA 3 ALA 5 -1.22747 + 3 ALA 3 ALA 6 -0.40509 + 4 ALA 4 ALA 6 -1.12169 + 5 ALA 4 ALA 7 -0.66381 + 6 ALA 5 ALA 7 -1.67446 + 7 ALA 5 ALA 8 -0.64455 + 8 ALA 6 ALA 8 -1.09239 + 9 ALA 6 ALA 9 -0.38126 + 10 ALA 7 ALA 9 -1.18060 + 11 ALA 7 ALA 10 -0.30942 + 12 ALA 8 ALA 10 -0.81630 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4750323573721 + VDW energy between peptide-group centers: -12.5261044512427 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65440 + 2 ALA 3 ALA 5 -1.40305 + 3 ALA 3 ALA 6 -0.56732 + 4 ALA 4 ALA 6 -1.17404 + 5 ALA 4 ALA 7 -0.54645 + 6 ALA 5 ALA 7 -1.54543 + 7 ALA 5 ALA 8 -0.76083 + 8 ALA 6 ALA 8 -1.52331 + 9 ALA 6 ALA 9 -0.48179 + 10 ALA 7 ALA 9 -1.00965 + 11 ALA 8 ALA 10 -0.51988 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65440 + 2 ALA 3 ALA 5 -1.40305 + 3 ALA 3 ALA 6 -0.56732 + 4 ALA 4 ALA 6 -1.17404 + 5 ALA 4 ALA 7 -0.54645 + 6 ALA 5 ALA 7 -1.54543 + 7 ALA 5 ALA 8 -0.76083 + 8 ALA 6 ALA 8 -1.52331 + 9 ALA 6 ALA 9 -0.48179 + 10 ALA 7 ALA 9 -1.00965 + 11 ALA 8 ALA 10 -0.51988 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0864214423219 + VDW energy between peptide-group centers: -12.2829821986026 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.67569 + 2 ALA 3 ALA 5 -1.50541 + 3 ALA 3 ALA 6 -0.86914 + 4 ALA 4 ALA 6 -1.40262 + 5 ALA 4 ALA 7 -0.59651 + 6 ALA 5 ALA 7 -1.38603 + 7 ALA 5 ALA 8 -0.71458 + 8 ALA 6 ALA 8 -1.42475 + 9 ALA 6 ALA 9 -0.65459 + 10 ALA 7 ALA 9 -1.18752 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.67569 + 2 ALA 3 ALA 5 -1.50541 + 3 ALA 3 ALA 6 -0.86914 + 4 ALA 4 ALA 6 -1.40262 + 5 ALA 4 ALA 7 -0.59651 + 6 ALA 5 ALA 7 -1.38603 + 7 ALA 5 ALA 8 -0.71458 + 8 ALA 6 ALA 8 -1.42475 + 9 ALA 6 ALA 9 -0.65459 + 10 ALA 7 ALA 9 -1.18752 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3113426315287 + VDW energy between peptide-group centers: -12.8435686642631 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71257 + 2 ALA 3 ALA 5 -1.39683 + 3 ALA 3 ALA 6 -0.75328 + 4 ALA 4 ALA 6 -1.28364 + 5 ALA 4 ALA 7 -0.55615 + 6 ALA 5 ALA 7 -1.17519 + 7 ALA 5 ALA 8 -0.76626 + 8 ALA 6 ALA 8 -1.62810 + 9 ALA 6 ALA 9 -0.87068 + 10 ALA 7 ALA 9 -1.27883 + 11 ALA 8 ALA 10 -0.52281 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71257 + 2 ALA 3 ALA 5 -1.39683 + 3 ALA 3 ALA 6 -0.75328 + 4 ALA 4 ALA 6 -1.28364 + 5 ALA 4 ALA 7 -0.55615 + 6 ALA 5 ALA 7 -1.17519 + 7 ALA 5 ALA 8 -0.76626 + 8 ALA 6 ALA 8 -1.62810 + 9 ALA 6 ALA 9 -0.87068 + 10 ALA 7 ALA 9 -1.27883 + 11 ALA 8 ALA 10 -0.52281 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.1243624777810 + VDW energy between peptide-group centers: -13.1941453179666 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.65583 + 2 ALA 3 ALA 5 -1.40675 + 3 ALA 3 ALA 6 -0.66537 + 4 ALA 4 ALA 6 -1.30587 + 5 ALA 4 ALA 7 -0.50330 + 6 ALA 5 ALA 7 -1.11131 + 7 ALA 5 ALA 8 -0.41546 + 8 ALA 6 ALA 8 -1.00239 + 9 ALA 6 ALA 9 -0.55352 + 10 ALA 7 ALA 9 -1.48808 + 11 ALA 8 ALA 10 -0.72885 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.65583 + 2 ALA 3 ALA 5 -1.40675 + 3 ALA 3 ALA 6 -0.66537 + 4 ALA 4 ALA 6 -1.30587 + 5 ALA 4 ALA 7 -0.50330 + 6 ALA 5 ALA 7 -1.11131 + 7 ALA 5 ALA 8 -0.41546 + 8 ALA 6 ALA 8 -1.00239 + 9 ALA 6 ALA 9 -0.55352 + 10 ALA 7 ALA 9 -1.48808 + 11 ALA 8 ALA 10 -0.72885 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 8861.24 +Momenta zeroed out, time 8861.24 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8647870817058 + VDW energy between peptide-group centers: -10.9602532295949 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59539 + 2 ALA 3 ALA 5 -1.16822 + 3 ALA 3 ALA 6 -0.55591 + 4 ALA 4 ALA 6 -1.47398 + 5 ALA 4 ALA 7 -0.69078 + 6 ALA 5 ALA 7 -1.66026 + 7 ALA 5 ALA 8 -0.70235 + 8 ALA 6 ALA 8 -1.43268 + 9 ALA 6 ALA 9 -0.53005 + 10 ALA 7 ALA 9 -1.25121 + 11 ALA 7 ALA 10 -0.46109 + 12 ALA 8 ALA 10 -1.28718 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59539 + 2 ALA 3 ALA 5 -1.16822 + 3 ALA 3 ALA 6 -0.55591 + 4 ALA 4 ALA 6 -1.47398 + 5 ALA 4 ALA 7 -0.69078 + 6 ALA 5 ALA 7 -1.66026 + 7 ALA 5 ALA 8 -0.70235 + 8 ALA 6 ALA 8 -1.43268 + 9 ALA 6 ALA 9 -0.53005 + 10 ALA 7 ALA 9 -1.25121 + 11 ALA 7 ALA 10 -0.46109 + 12 ALA 8 ALA 10 -1.28718 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 10 D 12 + 16 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.5949908229259 + VDW energy between peptide-group centers: -12.7081176452962 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.64807 + 2 ALA 3 ALA 5 -1.46135 + 3 ALA 3 ALA 6 -0.47879 + 4 ALA 4 ALA 6 -1.11119 + 5 ALA 5 ALA 7 -1.11171 + 6 ALA 5 ALA 8 -0.41338 + 7 ALA 6 ALA 8 -1.31943 + 8 ALA 6 ALA 9 -0.60907 + 9 ALA 7 ALA 9 -1.37079 + 10 ALA 8 ALA 10 -0.57986 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.64807 + 2 ALA 3 ALA 5 -1.46135 + 3 ALA 3 ALA 6 -0.47879 + 4 ALA 4 ALA 6 -1.11119 + 5 ALA 5 ALA 7 -1.11171 + 6 ALA 5 ALA 8 -0.41338 + 7 ALA 6 ALA 8 -1.31943 + 8 ALA 6 ALA 9 -0.60907 + 9 ALA 7 ALA 9 -1.37079 + 10 ALA 8 ALA 10 -0.57986 +Helix 1 4 10 + UNRES seq: + helix 5 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.8986564688320 + VDW energy between peptide-group centers: -13.0941241083746 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.61358 + 2 ALA 3 ALA 5 -1.43466 + 3 ALA 3 ALA 6 -0.65386 + 4 ALA 4 ALA 6 -1.18613 + 5 ALA 4 ALA 7 -0.49758 + 6 ALA 5 ALA 7 -1.47201 + 7 ALA 5 ALA 8 -0.69200 + 8 ALA 6 ALA 8 -1.32014 + 9 ALA 6 ALA 9 -0.76344 + 10 ALA 7 ALA 9 -1.34007 + 11 ALA 8 ALA 10 -0.54377 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.61358 + 2 ALA 3 ALA 5 -1.43466 + 3 ALA 3 ALA 6 -0.65386 + 4 ALA 4 ALA 6 -1.18613 + 5 ALA 4 ALA 7 -0.49758 + 6 ALA 5 ALA 7 -1.47201 + 7 ALA 5 ALA 8 -0.69200 + 8 ALA 6 ALA 8 -1.32014 + 9 ALA 6 ALA 9 -0.76344 + 10 ALA 7 ALA 9 -1.34007 + 11 ALA 8 ALA 10 -0.54377 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8231232388799 + VDW energy between peptide-group centers: -13.1473107833125 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.99416 + 2 ALA 2 ALA 5 -0.47635 + 3 ALA 3 ALA 5 -1.59043 + 4 ALA 3 ALA 6 -0.94748 + 5 ALA 4 ALA 6 -1.43762 + 6 ALA 4 ALA 7 -0.71655 + 7 ALA 5 ALA 7 -1.29254 + 8 ALA 5 ALA 8 -0.64616 + 9 ALA 6 ALA 8 -1.32688 + 10 ALA 6 ALA 9 -0.58015 + 11 ALA 7 ALA 9 -1.07431 + 12 ALA 8 ALA 10 -0.58899 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.99416 + 2 ALA 2 ALA 5 -0.47635 + 3 ALA 3 ALA 5 -1.59043 + 4 ALA 3 ALA 6 -0.94748 + 5 ALA 4 ALA 6 -1.43762 + 6 ALA 4 ALA 7 -0.71655 + 7 ALA 5 ALA 7 -1.29254 + 8 ALA 5 ALA 8 -0.64616 + 9 ALA 6 ALA 8 -1.32688 + 10 ALA 6 ALA 9 -0.58015 + 11 ALA 7 ALA 9 -1.07431 + 12 ALA 8 ALA 10 -0.58899 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.7745423069816 + VDW energy between peptide-group centers: -13.1057011407001 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.75092 + 2 ALA 3 ALA 5 -1.33983 + 3 ALA 3 ALA 6 -0.47475 + 4 ALA 4 ALA 6 -1.29227 + 5 ALA 4 ALA 7 -0.70712 + 6 ALA 5 ALA 7 -1.58664 + 7 ALA 5 ALA 8 -0.61306 + 8 ALA 6 ALA 8 -1.09628 + 9 ALA 6 ALA 9 -0.50297 + 10 ALA 7 ALA 9 -1.28172 + 11 ALA 7 ALA 10 -0.31286 + 12 ALA 8 ALA 10 -0.69050 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.75092 + 2 ALA 3 ALA 5 -1.33983 + 3 ALA 3 ALA 6 -0.47475 + 4 ALA 4 ALA 6 -1.29227 + 5 ALA 4 ALA 7 -0.70712 + 6 ALA 5 ALA 7 -1.58664 + 7 ALA 5 ALA 8 -0.61306 + 8 ALA 6 ALA 8 -1.09628 + 9 ALA 6 ALA 9 -0.50297 + 10 ALA 7 ALA 9 -1.28172 + 11 ALA 7 ALA 10 -0.31286 + 12 ALA 8 ALA 10 -0.69050 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 14 ALA 16 + 20 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0490445761373 + VDW energy between peptide-group centers: -12.5762953456827 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.79786 + 2 ALA 3 ALA 5 -1.04661 + 3 ALA 3 ALA 6 -0.36754 + 4 ALA 4 ALA 6 -1.36908 + 5 ALA 4 ALA 7 -0.65799 + 6 ALA 5 ALA 7 -1.49976 + 7 ALA 5 ALA 8 -0.69441 + 8 ALA 6 ALA 8 -1.52043 + 9 ALA 6 ALA 9 -0.56655 + 10 ALA 7 ALA 9 -1.21451 + 11 ALA 7 ALA 10 -0.37537 + 12 ALA 8 ALA 10 -0.88041 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.79786 + 2 ALA 3 ALA 5 -1.04661 + 3 ALA 3 ALA 6 -0.36754 + 4 ALA 4 ALA 6 -1.36908 + 5 ALA 4 ALA 7 -0.65799 + 6 ALA 5 ALA 7 -1.49976 + 7 ALA 5 ALA 8 -0.69441 + 8 ALA 6 ALA 8 -1.52043 + 9 ALA 6 ALA 9 -0.56655 + 10 ALA 7 ALA 9 -1.21451 + 11 ALA 7 ALA 10 -0.37537 + 12 ALA 8 ALA 10 -0.88041 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 13 ALA 15 + 21 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9983188410196 + VDW energy between peptide-group centers: -13.8246097929412 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.71584 + 2 ALA 3 ALA 5 -1.02622 + 3 ALA 3 ALA 6 -0.52130 + 4 ALA 4 ALA 6 -1.29459 + 5 ALA 4 ALA 7 -0.77517 + 6 ALA 5 ALA 7 -1.44101 + 7 ALA 5 ALA 8 -0.82424 + 8 ALA 6 ALA 8 -1.56062 + 9 ALA 6 ALA 9 -0.55525 + 10 ALA 7 ALA 9 -1.10050 + 11 ALA 8 ALA 10 -0.74794 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.71584 + 2 ALA 3 ALA 5 -1.02622 + 3 ALA 3 ALA 6 -0.52130 + 4 ALA 4 ALA 6 -1.29459 + 5 ALA 4 ALA 7 -0.77517 + 6 ALA 5 ALA 7 -1.44101 + 7 ALA 5 ALA 8 -0.82424 + 8 ALA 6 ALA 8 -1.56062 + 9 ALA 6 ALA 9 -0.55525 + 10 ALA 7 ALA 9 -1.10050 + 11 ALA 8 ALA 10 -0.74794 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 11 ALA 13 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2932772237087 + VDW energy between peptide-group centers: -13.5561226215995 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.90955 + 2 ALA 2 ALA 5 -0.38976 + 3 ALA 3 ALA 5 -1.41874 + 4 ALA 3 ALA 6 -0.82946 + 5 ALA 4 ALA 6 -1.51961 + 6 ALA 4 ALA 7 -0.67312 + 7 ALA 5 ALA 7 -1.16352 + 8 ALA 5 ALA 8 -0.51552 + 9 ALA 6 ALA 8 -1.11857 + 10 ALA 6 ALA 9 -0.57036 + 11 ALA 7 ALA 9 -1.25586 + 12 ALA 8 ALA 10 -0.74254 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.90955 + 2 ALA 2 ALA 5 -0.38976 + 3 ALA 3 ALA 5 -1.41874 + 4 ALA 3 ALA 6 -0.82946 + 5 ALA 4 ALA 6 -1.51961 + 6 ALA 4 ALA 7 -0.67312 + 7 ALA 5 ALA 7 -1.16352 + 8 ALA 5 ALA 8 -0.51552 + 9 ALA 6 ALA 8 -1.11857 + 10 ALA 6 ALA 9 -0.57036 + 11 ALA 7 ALA 9 -1.25586 + 12 ALA 8 ALA 10 -0.74254 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 6 ALA 10 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 11 ALA 13 + 22 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.4098338101252 + VDW energy between peptide-group centers: -12.4150398214956 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.93530 + 2 ALA 2 ALA 5 -0.37375 + 3 ALA 3 ALA 5 -1.45010 + 4 ALA 3 ALA 6 -0.77275 + 5 ALA 4 ALA 6 -1.50936 + 6 ALA 4 ALA 7 -0.58216 + 7 ALA 5 ALA 7 -1.27982 + 8 ALA 5 ALA 8 -0.60118 + 9 ALA 6 ALA 8 -1.39181 + 10 ALA 6 ALA 9 -0.74287 + 11 ALA 7 ALA 9 -1.31669 + 12 ALA 7 ALA 10 -0.44293 + 13 ALA 8 ALA 10 -1.02522 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.93530 + 2 ALA 2 ALA 5 -0.37375 + 3 ALA 3 ALA 5 -1.45010 + 4 ALA 3 ALA 6 -0.77275 + 5 ALA 4 ALA 6 -1.50936 + 6 ALA 4 ALA 7 -0.58216 + 7 ALA 5 ALA 7 -1.27982 + 8 ALA 5 ALA 8 -0.60118 + 9 ALA 6 ALA 8 -1.39181 + 10 ALA 6 ALA 9 -0.74287 + 11 ALA 7 ALA 9 -1.31669 + 12 ALA 7 ALA 10 -0.44293 + 13 ALA 8 ALA 10 -1.02522 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + 20 ALA 11 ALA 13 + 21 ALA 15 ALA 17 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8831761448481 + VDW energy between peptide-group centers: -13.2267305579558 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91962 + 2 ALA 2 ALA 5 -0.39165 + 3 ALA 3 ALA 5 -1.49477 + 4 ALA 3 ALA 6 -0.71132 + 5 ALA 4 ALA 6 -1.47596 + 6 ALA 4 ALA 7 -0.60289 + 7 ALA 5 ALA 7 -1.36279 + 8 ALA 5 ALA 8 -0.66700 + 9 ALA 6 ALA 8 -1.29334 + 10 ALA 6 ALA 9 -0.61584 + 11 ALA 7 ALA 9 -1.15643 + 12 ALA 7 ALA 10 -0.34025 + 13 ALA 8 ALA 10 -0.86865 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91962 + 2 ALA 2 ALA 5 -0.39165 + 3 ALA 3 ALA 5 -1.49477 + 4 ALA 3 ALA 6 -0.71132 + 5 ALA 4 ALA 6 -1.47596 + 6 ALA 4 ALA 7 -0.60289 + 7 ALA 5 ALA 7 -1.36279 + 8 ALA 5 ALA 8 -0.66700 + 9 ALA 6 ALA 8 -1.29334 + 10 ALA 6 ALA 9 -0.61584 + 11 ALA 7 ALA 9 -1.15643 + 12 ALA 7 ALA 10 -0.34025 + 13 ALA 8 ALA 10 -0.86865 +Helix 1 1 11 + UNRES seq: + helix 2 12 +Velocities reset to random values, time 8951.08 +Momenta zeroed out, time 8951.08 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 5 ALA 9 + 13 ALA 6 ALA 8 + 14 ALA 6 ALA 9 + 15 ALA 7 ALA 9 + 16 ALA 7 ALA 10 + 17 ALA 8 ALA 10 + 18 ALA 8 ALA 11 + 19 ALA 9 ALA 11 + 20 ALA 10 D 12 + 21 ALA 14 ALA 16 + 22 ALA 15 ALA 17 + 23 ALA 18 ALA 20 + 24 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6508354342352 + VDW energy between peptide-group centers: -13.4661029750955 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.02991 + 2 ALA 2 ALA 5 -0.46369 + 3 ALA 3 ALA 5 -1.69143 + 4 ALA 3 ALA 6 -0.80747 + 5 ALA 4 ALA 6 -1.38325 + 6 ALA 4 ALA 7 -0.79099 + 7 ALA 5 ALA 7 -1.43742 + 8 ALA 5 ALA 8 -0.58285 + 9 ALA 6 ALA 8 -1.12354 + 10 ALA 6 ALA 9 -0.45817 + 11 ALA 7 ALA 9 -1.09691 + 12 ALA 8 ALA 10 -0.50971 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.02991 + 2 ALA 2 ALA 5 -0.46369 + 3 ALA 3 ALA 5 -1.69143 + 4 ALA 3 ALA 6 -0.80747 + 5 ALA 4 ALA 6 -1.38325 + 6 ALA 4 ALA 7 -0.79099 + 7 ALA 5 ALA 7 -1.43742 + 8 ALA 5 ALA 8 -0.58285 + 9 ALA 6 ALA 8 -1.12354 + 10 ALA 6 ALA 9 -0.45817 + 11 ALA 7 ALA 9 -1.09691 + 12 ALA 8 ALA 10 -0.50971 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 8 ALA 11 + 16 ALA 9 ALA 11 + 17 ALA 10 D 12 + 18 ALA 15 ALA 17 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.6569408041851 + VDW energy between peptide-group centers: -14.6940223721547 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.91688 + 2 ALA 2 ALA 5 -0.42774 + 3 ALA 3 ALA 5 -1.52658 + 4 ALA 3 ALA 6 -0.67881 + 5 ALA 4 ALA 6 -1.31843 + 6 ALA 4 ALA 7 -0.36161 + 7 ALA 5 ALA 7 -0.97122 + 8 ALA 5 ALA 8 -0.55850 + 9 ALA 6 ALA 8 -1.42853 + 10 ALA 6 ALA 9 -0.49821 + 11 ALA 7 ALA 9 -0.82010 + 12 ALA 8 ALA 10 -0.92118 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.91688 + 2 ALA 2 ALA 5 -0.42774 + 3 ALA 3 ALA 5 -1.52658 + 4 ALA 3 ALA 6 -0.67881 + 5 ALA 4 ALA 6 -1.31843 + 6 ALA 4 ALA 7 -0.36161 + 7 ALA 5 ALA 7 -0.97122 + 8 ALA 5 ALA 8 -0.55850 + 9 ALA 6 ALA 8 -1.42853 + 10 ALA 6 ALA 9 -0.49821 + 11 ALA 7 ALA 9 -0.82010 + 12 ALA 8 ALA 10 -0.92118 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.6963334354470 + VDW energy between peptide-group centers: -12.9407417487479 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.85599 + 2 ALA 2 ALA 5 -0.46728 + 3 ALA 3 ALA 5 -1.60279 + 4 ALA 3 ALA 6 -0.55472 + 5 ALA 4 ALA 6 -0.95602 + 6 ALA 4 ALA 7 -0.40969 + 7 ALA 5 ALA 7 -1.44046 + 8 ALA 5 ALA 8 -0.59361 + 9 ALA 6 ALA 8 -1.26247 + 10 ALA 6 ALA 9 -0.58842 + 11 ALA 7 ALA 9 -1.28032 + 12 ALA 7 ALA 10 -0.64664 + 13 ALA 8 ALA 10 -1.17526 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.85599 + 2 ALA 2 ALA 5 -0.46728 + 3 ALA 3 ALA 5 -1.60279 + 4 ALA 3 ALA 6 -0.55472 + 5 ALA 4 ALA 6 -0.95602 + 6 ALA 4 ALA 7 -0.40969 + 7 ALA 5 ALA 7 -1.44046 + 8 ALA 5 ALA 8 -0.59361 + 9 ALA 6 ALA 8 -1.26247 + 10 ALA 6 ALA 9 -0.58842 + 11 ALA 7 ALA 9 -1.28032 + 12 ALA 7 ALA 10 -0.64664 + 13 ALA 8 ALA 10 -1.17526 +Helix 1 1 11 + UNRES seq: + helix 2 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.3562079960434 + VDW energy between peptide-group centers: -13.5312711136078 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -1.27700 + 2 ALA 2 ALA 5 -0.45826 + 3 ALA 3 ALA 5 -1.17409 + 4 ALA 3 ALA 6 -0.76837 + 5 ALA 4 ALA 6 -1.57046 + 6 ALA 4 ALA 7 -0.77292 + 7 ALA 5 ALA 7 -1.08352 + 8 ALA 5 ALA 8 -0.46268 + 9 ALA 6 ALA 8 -1.11800 + 10 ALA 6 ALA 9 -0.46870 + 11 ALA 7 ALA 9 -1.12191 + 12 ALA 8 ALA 10 -0.87271 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -1.27700 + 2 ALA 2 ALA 5 -0.45826 + 3 ALA 3 ALA 5 -1.17409 + 4 ALA 3 ALA 6 -0.76837 + 5 ALA 4 ALA 6 -1.57046 + 6 ALA 4 ALA 7 -0.77292 + 7 ALA 5 ALA 7 -1.08352 + 8 ALA 5 ALA 8 -0.46268 + 9 ALA 6 ALA 8 -1.11800 + 10 ALA 6 ALA 9 -0.46870 + 11 ALA 7 ALA 9 -1.12191 + 12 ALA 8 ALA 10 -0.87271 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.1529073829805 + VDW energy between peptide-group centers: -13.2025907267924 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.93332 + 2 ALA 3 ALA 5 -1.09604 + 3 ALA 3 ALA 6 -0.52778 + 4 ALA 4 ALA 6 -1.52086 + 5 ALA 4 ALA 7 -0.78956 + 6 ALA 5 ALA 7 -1.46434 + 7 ALA 5 ALA 8 -0.83379 + 8 ALA 6 ALA 8 -1.41146 + 9 ALA 6 ALA 9 -0.55469 + 10 ALA 7 ALA 9 -1.01067 + 11 ALA 8 ALA 10 -0.61120 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.93332 + 2 ALA 3 ALA 5 -1.09604 + 3 ALA 3 ALA 6 -0.52778 + 4 ALA 4 ALA 6 -1.52086 + 5 ALA 4 ALA 7 -0.78956 + 6 ALA 5 ALA 7 -1.46434 + 7 ALA 5 ALA 8 -0.83379 + 8 ALA 6 ALA 8 -1.41146 + 9 ALA 6 ALA 9 -0.55469 + 10 ALA 7 ALA 9 -1.01067 + 11 ALA 8 ALA 10 -0.61120 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 7 ALA 9 + 13 ALA 7 ALA 10 + 14 ALA 8 ALA 10 + 15 ALA 9 ALA 11 + 16 ALA 16 ALA 18 + 17 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9721707121442 + VDW energy between peptide-group centers: -12.2582443675963 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.92311 + 2 ALA 2 ALA 5 -0.42038 + 3 ALA 3 ALA 5 -1.73398 + 4 ALA 3 ALA 6 -0.44496 + 5 ALA 4 ALA 6 -1.05042 + 6 ALA 4 ALA 7 -0.45713 + 7 ALA 5 ALA 7 -1.57259 + 8 ALA 5 ALA 8 -0.64561 + 9 ALA 6 ALA 8 -1.16659 + 10 ALA 6 ALA 9 -0.53492 + 11 ALA 7 ALA 9 -1.27398 + 12 ALA 8 ALA 10 -0.64957 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.92311 + 2 ALA 2 ALA 5 -0.42038 + 3 ALA 3 ALA 5 -1.73398 + 4 ALA 3 ALA 6 -0.44496 + 5 ALA 4 ALA 6 -1.05042 + 6 ALA 4 ALA 7 -0.45713 + 7 ALA 5 ALA 7 -1.57259 + 8 ALA 5 ALA 8 -0.64561 + 9 ALA 6 ALA 8 -1.16659 + 10 ALA 6 ALA 9 -0.53492 + 11 ALA 7 ALA 9 -1.27398 + 12 ALA 8 ALA 10 -0.64957 +Helix 1 1 10 + UNRES seq: + helix 2 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + 15 ALA 13 ALA 15 + 16 ALA 14 ALA 16 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.58574830994759 + VDW energy between peptide-group centers: -14.6432325609349 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.52826 + 2 ALA 3 ALA 5 -1.39483 + 3 ALA 3 ALA 6 -0.36027 + 4 ALA 4 ALA 6 -0.77575 + 5 ALA 4 ALA 7 -0.30339 + 6 ALA 5 ALA 7 -1.38414 + 7 ALA 5 ALA 8 -0.53632 + 8 ALA 6 ALA 8 -1.10531 + 9 ALA 6 ALA 9 -0.35751 + 10 ALA 7 ALA 9 -0.97894 + 11 ALA 8 ALA 10 -0.59751 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.52826 + 2 ALA 3 ALA 5 -1.39483 + 3 ALA 3 ALA 6 -0.36027 + 4 ALA 4 ALA 6 -0.77575 + 5 ALA 4 ALA 7 -0.30339 + 6 ALA 5 ALA 7 -1.38414 + 7 ALA 5 ALA 8 -0.53632 + 8 ALA 6 ALA 8 -1.10531 + 9 ALA 6 ALA 9 -0.35751 + 10 ALA 7 ALA 9 -0.97894 + 11 ALA 8 ALA 10 -0.59751 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 2 ALA 6 + 4 ALA 3 ALA 5 + 5 ALA 3 ALA 6 + 6 ALA 3 ALA 7 + 7 ALA 4 ALA 6 + 8 ALA 4 ALA 7 + 9 ALA 4 ALA 8 + 10 ALA 5 ALA 7 + 11 ALA 5 ALA 8 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 14 ALA 16 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -13.1446894582921 + VDW energy between peptide-group centers: -11.0634507352828 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.99692 + 2 ALA 2 ALA 5 -0.47357 + 3 ALA 3 ALA 5 -1.62018 + 4 ALA 3 ALA 6 -0.96850 + 5 ALA 4 ALA 6 -1.54466 + 6 ALA 4 ALA 7 -0.79713 + 7 ALA 5 ALA 7 -1.46563 + 8 ALA 5 ALA 8 -0.65295 + 9 ALA 6 ALA 8 -1.47297 + 10 ALA 6 ALA 9 -0.50938 + 11 ALA 7 ALA 9 -1.13373 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.99692 + 2 ALA 2 ALA 5 -0.47357 + 3 ALA 3 ALA 5 -1.62018 + 4 ALA 3 ALA 6 -0.96850 + 5 ALA 4 ALA 6 -1.54466 + 6 ALA 4 ALA 7 -0.79713 + 7 ALA 5 ALA 7 -1.46563 + 8 ALA 5 ALA 8 -0.65295 + 9 ALA 6 ALA 8 -1.47297 + 10 ALA 6 ALA 9 -0.50938 + 11 ALA 7 ALA 9 -1.13373 +Helix 1 1 9 + UNRES seq: + helix 2 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.3032432235505 + VDW energy between peptide-group centers: -15.1144140073399 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.05940 + 2 ALA 3 ALA 6 -0.51459 + 3 ALA 4 ALA 6 -1.15687 + 4 ALA 4 ALA 7 -0.53979 + 5 ALA 5 ALA 7 -1.15606 + 6 ALA 5 ALA 8 -0.55207 + 7 ALA 6 ALA 8 -1.10447 + 8 ALA 6 ALA 9 -0.64568 + 9 ALA 7 ALA 9 -1.29521 + 10 ALA 8 ALA 10 -0.52559 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.05940 + 2 ALA 3 ALA 6 -0.51459 + 3 ALA 4 ALA 6 -1.15687 + 4 ALA 4 ALA 7 -0.53979 + 5 ALA 5 ALA 7 -1.15606 + 6 ALA 5 ALA 8 -0.55207 + 7 ALA 6 ALA 8 -1.10447 + 8 ALA 6 ALA 9 -0.64568 + 9 ALA 7 ALA 9 -1.29521 + 10 ALA 8 ALA 10 -0.52559 +Helix 1 2 9 + UNRES seq: + helix 3 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 4 ALA 8 + 8 ALA 5 ALA 7 + 9 ALA 5 ALA 8 + 10 ALA 5 ALA 9 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 16 ALA 18 + 19 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.4594498213087 + VDW energy between peptide-group centers: -11.5559862699929 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.61820 + 2 ALA 3 ALA 6 -0.50374 + 3 ALA 4 ALA 6 -0.85104 + 4 ALA 4 ALA 7 -0.39927 + 5 ALA 5 ALA 7 -1.55712 + 6 ALA 5 ALA 8 -0.80755 + 7 ALA 6 ALA 8 -1.46216 + 8 ALA 6 ALA 9 -0.78984 + 9 ALA 7 ALA 9 -1.66961 + 10 ALA 7 ALA 10 -0.41919 + 11 ALA 8 ALA 10 -0.82201 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.61820 + 2 ALA 3 ALA 6 -0.50374 + 3 ALA 4 ALA 6 -0.85104 + 4 ALA 4 ALA 7 -0.39927 + 5 ALA 5 ALA 7 -1.55712 + 6 ALA 5 ALA 8 -0.80755 + 7 ALA 6 ALA 8 -1.46216 + 8 ALA 6 ALA 9 -0.78984 + 9 ALA 7 ALA 9 -1.66961 + 10 ALA 7 ALA 10 -0.41919 + 11 ALA 8 ALA 10 -0.82201 +Helix 1 3 10 + UNRES seq: + helix 4 11 +Velocities reset to random values, time 9038.66 +Momenta zeroed out, time 9038.66 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3946918966647 + VDW energy between peptide-group centers: -12.4565561025387 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.55932 + 2 ALA 3 ALA 5 -1.08421 + 3 ALA 3 ALA 6 -0.52163 + 4 ALA 4 ALA 6 -1.38203 + 5 ALA 4 ALA 7 -0.42966 + 6 ALA 5 ALA 7 -0.99787 + 7 ALA 5 ALA 8 -0.38867 + 8 ALA 6 ALA 8 -1.34495 + 9 ALA 6 ALA 9 -0.53093 + 10 ALA 7 ALA 9 -1.35725 + 11 ALA 7 ALA 10 -0.55477 + 12 ALA 8 ALA 10 -1.30881 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.55932 + 2 ALA 3 ALA 5 -1.08421 + 3 ALA 3 ALA 6 -0.52163 + 4 ALA 4 ALA 6 -1.38203 + 5 ALA 4 ALA 7 -0.42966 + 6 ALA 5 ALA 7 -0.99787 + 7 ALA 5 ALA 8 -0.38867 + 8 ALA 6 ALA 8 -1.34495 + 9 ALA 6 ALA 9 -0.53093 + 10 ALA 7 ALA 9 -1.35725 + 11 ALA 7 ALA 10 -0.55477 + 12 ALA 8 ALA 10 -1.30881 +Helix 1 2 10 + UNRES seq: + helix 3 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 16 ALA 18 + 18 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.4633210656799 + VDW energy between peptide-group centers: -12.4996997439308 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.09163 + 2 ALA 3 ALA 6 -0.54989 + 3 ALA 4 ALA 6 -1.27971 + 4 ALA 4 ALA 7 -0.94865 + 5 ALA 5 ALA 7 -1.73170 + 6 ALA 5 ALA 8 -0.49476 + 7 ALA 6 ALA 8 -0.91894 + 8 ALA 6 ALA 9 -0.46526 + 9 ALA 7 ALA 9 -1.58015 + 10 ALA 8 ALA 10 -0.61265 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.09163 + 2 ALA 3 ALA 6 -0.54989 + 3 ALA 4 ALA 6 -1.27971 + 4 ALA 4 ALA 7 -0.94865 + 5 ALA 5 ALA 7 -1.73170 + 6 ALA 5 ALA 8 -0.49476 + 7 ALA 6 ALA 8 -0.91894 + 8 ALA 6 ALA 9 -0.46526 + 9 ALA 7 ALA 9 -1.58015 + 10 ALA 8 ALA 10 -0.61265 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + 18 ALA 17 ALA 19 + 19 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.8026254839067 + VDW energy between peptide-group centers: -12.9551834132613 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.59399 + 2 ALA 3 ALA 5 -1.49718 + 3 ALA 3 ALA 6 -0.74787 + 4 ALA 4 ALA 6 -1.52621 + 5 ALA 4 ALA 7 -0.63686 + 6 ALA 5 ALA 7 -1.31946 + 7 ALA 5 ALA 8 -0.62290 + 8 ALA 6 ALA 8 -1.37431 + 9 ALA 6 ALA 9 -0.60291 + 10 ALA 7 ALA 9 -1.16811 + 11 ALA 7 ALA 10 -0.35912 + 12 ALA 8 ALA 10 -0.96195 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.59399 + 2 ALA 3 ALA 5 -1.49718 + 3 ALA 3 ALA 6 -0.74787 + 4 ALA 4 ALA 6 -1.52621 + 5 ALA 4 ALA 7 -0.63686 + 6 ALA 5 ALA 7 -1.31946 + 7 ALA 5 ALA 8 -0.62290 + 8 ALA 6 ALA 8 -1.37431 + 9 ALA 6 ALA 9 -0.60291 + 10 ALA 7 ALA 9 -1.16811 + 11 ALA 7 ALA 10 -0.35912 + 12 ALA 8 ALA 10 -0.96195 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.71461072878468 + VDW energy between peptide-group centers: -14.4097328666942 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.97721 + 2 ALA 3 ALA 6 -0.37205 + 3 ALA 4 ALA 6 -0.97889 + 4 ALA 4 ALA 7 -0.34098 + 5 ALA 5 ALA 7 -1.06470 + 6 ALA 5 ALA 8 -0.53359 + 7 ALA 6 ALA 8 -1.26655 + 8 ALA 6 ALA 9 -0.71374 + 9 ALA 7 ALA 9 -1.26967 + 10 ALA 8 ALA 10 -0.74772 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.97721 + 2 ALA 3 ALA 6 -0.37205 + 3 ALA 4 ALA 6 -0.97889 + 4 ALA 4 ALA 7 -0.34098 + 5 ALA 5 ALA 7 -1.06470 + 6 ALA 5 ALA 8 -0.53359 + 7 ALA 6 ALA 8 -1.26655 + 8 ALA 6 ALA 9 -0.71374 + 9 ALA 7 ALA 9 -1.26967 + 10 ALA 8 ALA 10 -0.74772 +Helix 1 3 10 + UNRES seq: + helix 4 11 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 9 ALA 11 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.3435283700721 + VDW energy between peptide-group centers: -11.2706368299973 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.63898 + 2 ALA 3 ALA 6 -0.80706 + 3 ALA 4 ALA 6 -1.51045 + 4 ALA 4 ALA 7 -0.62318 + 5 ALA 5 ALA 7 -1.23324 + 6 ALA 5 ALA 8 -0.52452 + 7 ALA 6 ALA 8 -1.23462 + 8 ALA 6 ALA 9 -0.58023 + 9 ALA 7 ALA 9 -1.22353 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.63898 + 2 ALA 3 ALA 6 -0.80706 + 3 ALA 4 ALA 6 -1.51045 + 4 ALA 4 ALA 7 -0.62318 + 5 ALA 5 ALA 7 -1.23324 + 6 ALA 5 ALA 8 -0.52452 + 7 ALA 6 ALA 8 -1.23462 + 8 ALA 6 ALA 9 -0.58023 + 9 ALA 7 ALA 9 -1.22353 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 9 ALA 11 + 17 ALA 17 ALA 19 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.8469394935689 + VDW energy between peptide-group centers: -12.7363115308146 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.46117 + 2 ALA 3 ALA 6 -0.87062 + 3 ALA 4 ALA 6 -1.49582 + 4 ALA 4 ALA 7 -0.62889 + 5 ALA 5 ALA 7 -1.14730 + 6 ALA 5 ALA 8 -0.57365 + 7 ALA 6 ALA 8 -1.33699 + 8 ALA 6 ALA 9 -0.41119 + 9 ALA 7 ALA 9 -0.87209 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.46117 + 2 ALA 3 ALA 6 -0.87062 + 3 ALA 4 ALA 6 -1.49582 + 4 ALA 4 ALA 7 -0.62889 + 5 ALA 5 ALA 7 -1.14730 + 6 ALA 5 ALA 8 -0.57365 + 7 ALA 6 ALA 8 -1.33699 + 8 ALA 6 ALA 9 -0.41119 + 9 ALA 7 ALA 9 -0.87209 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 5 ALA 9 + 12 ALA 6 ALA 8 + 13 ALA 6 ALA 9 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -9.95697922034519 + VDW energy between peptide-group centers: -13.4830111627506 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -1.32685 + 2 ALA 3 ALA 6 -0.53258 + 3 ALA 4 ALA 6 -1.07881 + 4 ALA 4 ALA 7 -0.54548 + 5 ALA 5 ALA 7 -1.46664 + 6 ALA 5 ALA 8 -0.70012 + 7 ALA 6 ALA 8 -1.07479 + 8 ALA 6 ALA 9 -0.38990 + 9 ALA 7 ALA 9 -1.03514 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -1.32685 + 2 ALA 3 ALA 6 -0.53258 + 3 ALA 4 ALA 6 -1.07881 + 4 ALA 4 ALA 7 -0.54548 + 5 ALA 5 ALA 7 -1.46664 + 6 ALA 5 ALA 8 -0.70012 + 7 ALA 6 ALA 8 -1.07479 + 8 ALA 6 ALA 9 -0.38990 + 9 ALA 7 ALA 9 -1.03514 +Helix 1 3 9 + UNRES seq: + helix 4 10 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 3 ALA 5 + 3 ALA 3 ALA 6 + 4 ALA 4 ALA 6 + 5 ALA 4 ALA 7 + 6 ALA 5 ALA 7 + 7 ALA 5 ALA 8 + 8 ALA 5 ALA 9 + 9 ALA 6 ALA 8 + 10 ALA 6 ALA 9 + 11 ALA 7 ALA 9 + 12 ALA 7 ALA 10 + 13 ALA 8 ALA 10 + 14 ALA 8 ALA 11 + 15 ALA 9 ALA 11 + 16 ALA 10 D 12 + 17 ALA 19 ALA 21 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -10.6762237466895 + VDW energy between peptide-group centers: -12.4423127383598 + + Electrostatic contacts before pruning: + 1 ALA 3 ALA 5 -0.87410 + 2 ALA 3 ALA 6 -0.30817 + 3 ALA 4 ALA 6 -1.13864 + 4 ALA 4 ALA 7 -0.42885 + 5 ALA 5 ALA 7 -1.23011 + 6 ALA 5 ALA 8 -0.61677 + 7 ALA 6 ALA 8 -1.62383 + 8 ALA 6 ALA 9 -0.54363 + 9 ALA 7 ALA 9 -1.02950 + 10 ALA 7 ALA 10 -0.39857 + 11 ALA 8 ALA 10 -1.22275 + + Electrostatic contacts after pruning: + 1 ALA 3 ALA 5 -0.87410 + 2 ALA 3 ALA 6 -0.30817 + 3 ALA 4 ALA 6 -1.13864 + 4 ALA 4 ALA 7 -0.42885 + 5 ALA 5 ALA 7 -1.23011 + 6 ALA 5 ALA 8 -0.61677 + 7 ALA 6 ALA 8 -1.62383 + 8 ALA 6 ALA 9 -0.54363 + 9 ALA 7 ALA 9 -1.02950 + 10 ALA 7 ALA 10 -0.39857 + 11 ALA 8 ALA 10 -1.22275 +Helix 1 3 11 + UNRES seq: + helix 4 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 6 ALA 10 + 14 ALA 7 ALA 9 + 15 ALA 7 ALA 10 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.0687128175122 + VDW energy between peptide-group centers: -12.7230549314290 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.54438 + 2 ALA 3 ALA 5 -1.00224 + 3 ALA 3 ALA 6 -0.49608 + 4 ALA 4 ALA 6 -1.50493 + 5 ALA 4 ALA 7 -0.90046 + 6 ALA 5 ALA 7 -1.55254 + 7 ALA 5 ALA 8 -0.47389 + 8 ALA 6 ALA 8 -0.97029 + 9 ALA 6 ALA 9 -0.51304 + 10 ALA 7 ALA 9 -1.52487 + 11 ALA 7 ALA 10 -0.54830 + 12 ALA 8 ALA 10 -0.97706 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.54438 + 2 ALA 3 ALA 5 -1.00224 + 3 ALA 3 ALA 6 -0.49608 + 4 ALA 4 ALA 6 -1.50493 + 5 ALA 4 ALA 7 -0.90046 + 6 ALA 5 ALA 7 -1.55254 + 7 ALA 5 ALA 8 -0.47389 + 8 ALA 6 ALA 8 -0.97029 + 9 ALA 6 ALA 9 -0.51304 + 10 ALA 7 ALA 9 -1.52487 + 11 ALA 7 ALA 10 -0.54830 + 12 ALA 8 ALA 10 -0.97706 +Helix 1 2 11 + UNRES seq: + helix 3 12 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 3 ALA 7 + 6 ALA 4 ALA 6 + 7 ALA 4 ALA 7 + 8 ALA 4 ALA 8 + 9 ALA 5 ALA 7 + 10 ALA 5 ALA 8 + 11 ALA 6 ALA 8 + 12 ALA 6 ALA 9 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 8 ALA 10 + 16 ALA 8 ALA 11 + 17 ALA 9 ALA 11 + 18 ALA 10 D 12 + 19 ALA 16 ALA 18 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -12.2362023006037 + VDW energy between peptide-group centers: -14.1050018024700 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.74481 + 2 ALA 3 ALA 5 -1.07430 + 3 ALA 3 ALA 6 -0.72727 + 4 ALA 4 ALA 6 -1.53906 + 5 ALA 4 ALA 7 -0.80270 + 6 ALA 5 ALA 7 -1.28920 + 7 ALA 5 ALA 8 -0.49768 + 8 ALA 6 ALA 8 -1.13946 + 9 ALA 6 ALA 9 -0.41807 + 10 ALA 7 ALA 9 -1.10555 + 11 ALA 7 ALA 10 -0.47056 + 12 ALA 8 ALA 10 -1.23104 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.74481 + 2 ALA 3 ALA 5 -1.07430 + 3 ALA 3 ALA 6 -0.72727 + 4 ALA 4 ALA 6 -1.53906 + 5 ALA 4 ALA 7 -0.80270 + 6 ALA 5 ALA 7 -1.28920 + 7 ALA 5 ALA 8 -0.49768 + 8 ALA 6 ALA 8 -1.13946 + 9 ALA 6 ALA 9 -0.41807 + 10 ALA 7 ALA 9 -1.10555 + 11 ALA 7 ALA 10 -0.47056 + 12 ALA 8 ALA 10 -1.23104 +Helix 1 2 10 + UNRES seq: + helix 3 11 +Velocities reset to random values, time 9131.67 +Momenta zeroed out, time 9131.67 +PP contact map: + 1 ALA 2 ALA 4 + 2 ALA 2 ALA 5 + 3 ALA 3 ALA 5 + 4 ALA 3 ALA 6 + 5 ALA 4 ALA 6 + 6 ALA 4 ALA 7 + 7 ALA 5 ALA 7 + 8 ALA 5 ALA 8 + 9 ALA 5 ALA 9 + 10 ALA 6 ALA 8 + 11 ALA 6 ALA 9 + 12 ALA 6 ALA 10 + 13 ALA 7 ALA 9 + 14 ALA 7 ALA 10 + 15 ALA 7 ALA 11 + 16 ALA 8 ALA 10 + 17 ALA 8 ALA 11 + 18 ALA 9 ALA 11 + 19 ALA 10 D 12 + Hairpins: +Constants of electrostatic interaction energy expression. + 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 + 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 + 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 + Total average electrostatic energy: -11.9993714132326 + VDW energy between peptide-group centers: -13.1496254195417 + + Electrostatic contacts before pruning: + 1 ALA 2 ALA 4 -0.62113 + 2 ALA 3 ALA 5 -1.40143 + 3 ALA 3 ALA 6 -0.48896 + 4 ALA 4 ALA 6 -1.14543 + 5 ALA 4 ALA 7 -0.41283 + 6 ALA 5 ALA 7 -1.16031 + 7 ALA 5 ALA 8 -0.62180 + 8 ALA 6 ALA 8 -1.43192 + 9 ALA 6 ALA 9 -0.85592 + 10 ALA 7 ALA 9 -1.44095 + 11 ALA 7 ALA 10 -0.43248 + 12 ALA 8 ALA 10 -0.87823 + + Electrostatic contacts after pruning: + 1 ALA 2 ALA 4 -0.62113 + 2 ALA 3 ALA 5 -1.40143 + 3 ALA 3 ALA 6 -0.48896 + 4 ALA 4 ALA 6 -1.14543 + 5 ALA 4 ALA 7 -0.41283 + 6 ALA 5 ALA 7 -1.16031 + 7 ALA 5 ALA 8 -0.62180 + 8 ALA 6 ALA 8 -1.43192 + 9 ALA 6 ALA 9 -0.85592 + 10 ALA 7 ALA 9 -1.44095 + 11 ALA 7 ALA 10 -0.43248 + 12 ALA 8 ALA 10 -0.87823 +Helix 1 2 11 + UNRES seq: + helix 3 12 + + +=================================== Timing =================================== + + MD calculations setup: 1.95312E-02 + Energy & gradient evaluation: 2.31953E+01 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.88281E+01 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 38.9453125000000 sec diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber_000.rst b/examples/unres/MD/Multichain/ala10x2_gab-ber_000.rst new file mode 100644 index 0000000..0ba0d22 --- /dev/null +++ b/examples/unres/MD/Multichain/ala10x2_gab-ber_000.rst @@ -0,0 +1,94 @@ + 9131.76835939000 36.6145785935083 -28.8497578005201 + 7.76482079298825 298.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.15895E-01 0.27582E+00 -0.80887E-01 + 0.20819E+00 -0.22984E-01 0.97499E-01 + 0.84481E-01 0.14747E-01 -0.60031E-01 + -0.23795E+00 -0.35764E+00 -0.63552E-01 + -0.70432E-01 0.21872E+00 0.20577E+00 + 0.29910E+00 0.12162E+00 0.12357E+00 + -0.21230E+00 -0.14533E+00 -0.38874E+00 + -0.72860E-01 0.18041E+00 0.28521E+00 + -0.18568E+00 -0.36117E+00 -0.16818E+00 + 0.47132E+00 0.23665E+00 -0.14223E+00 + -0.54080E+00 -0.17820E+00 0.24092E+00 + 0.60055E+00 0.14968E+00 0.35457E-01 + -0.23738E+00 0.86356E-01 -0.90525E-02 + -0.72662E-01 0.27298E-01 0.90349E-01 + 0.25990E+00 -0.17446E+00 -0.20350E+00 + -0.22245E+00 0.26812E+00 0.86575E-01 + 0.17344E+00 -0.69766E-01 -0.27293E+00 + -0.49144E-01 -0.22555E+00 0.24569E+00 + -0.26291E+00 0.36698E+00 0.92121E-02 + 0.14603E+00 -0.77118E-01 -0.18244E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.12271E+00 0.83113E-01 0.63660E-01 + 0.68581E-03 -0.60658E-01 0.33163E-01 + -0.39186E-01 -0.33513E+00 0.56263E-01 + -0.85633E-01 0.30464E+00 -0.67291E-01 + -0.20760E+00 0.14297E+00 0.49814E-01 + 0.23002E+00 0.14352E+00 -0.12493E+00 + -0.31585E+00 0.16539E+00 0.39194E-01 + -0.27100E+00 0.74030E-01 0.21320E+00 + 0.71061E-03 -0.22219E+00 -0.19440E+00 + 0.39757E+00 0.18534E+00 0.83722E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.41118E+00 0.27325E+00 -0.36415E-01 + -0.24387E+00 0.58127E-01 -0.56054E-01 + -0.74461E-02 -0.91878E-01 -0.47071E-01 + 0.69825E-01 0.84168E-01 -0.98992E-01 + -0.28722E+00 -0.93941E-02 0.71987E-01 + 0.26473E+00 -0.13815E+00 -0.94779E-01 + -0.79889E-01 0.40745E-01 0.13524E+00 + 0.57030E-01 0.21843E+00 -0.13967E+00 + 0.56053E-01 -0.38401E+00 -0.13262E+00 + 0.58426E-01 -0.14226E+00 0.17041E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.38000E+01 0.00000E+00 0.00000E+00 + 0.97421E-01 -0.38167E+01 0.00000E+00 + 0.13155E+01 -0.15694E+00 -0.35597E+01 + 0.33519E+01 0.12920E+01 0.11259E+01 + -0.11421E+00 -0.26092E+01 0.27515E+01 + -0.42126E+00 -0.27465E+01 -0.25906E+01 + 0.29900E+01 0.13578E+01 -0.19365E+01 + 0.18465E+01 0.27210E+00 0.33539E+01 + -0.12603E+01 -0.34569E+01 0.94375E+00 + 0.16693E+01 -0.16048E+01 -0.29815E+01 + 0.10745E+01 0.41082E+00 0.27670E+00 + 0.86486E+00 -0.54975E+01 0.78116E+00 + 0.33023E+01 -0.15084E+01 -0.96748E+00 + 0.11620E+01 -0.36081E+01 0.40643E+00 + 0.33992E+01 -0.12477E+01 -0.93608E+00 + 0.11738E+01 -0.35441E+01 -0.39101E+00 + 0.34526E+01 0.47086E+00 -0.13475E+01 + 0.25962E+01 -0.25071E+01 -0.81743E+00 + 0.27476E+01 0.10757E+01 -0.24613E+01 + 0.24360E+01 -0.27368E+01 -0.11081E+01 + 0.35609E+01 0.99713E+00 -0.26814E+00 + 0.64859E+00 0.36224E+01 0.94722E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.60780E+00 0.88541E-01 0.46959E+00 + -0.55743E+00 -0.49163E+00 0.57799E-01 + -0.26408E+00 0.42666E+00 -0.53930E+00 + 0.96238E-01 0.61506E+00 0.33294E+00 + -0.56454E+00 -0.99873E-01 0.46663E+00 + -0.59993E+00 -0.10367E+00 -0.39270E+00 + 0.45753E-01 0.65502E+00 -0.27403E+00 + -0.14308E+00 0.52100E+00 0.53710E+00 + -0.72680E+00 -0.22275E+00 -0.83936E-01 + -0.52135E-01 0.18996E+00 -0.71002E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.47445E+00 -0.47490E+00 -0.21265E+00 + 0.67594E+00 0.40407E+00 0.30709E-01 + -0.53538E+00 -0.56868E+00 -0.61436E-01 + 0.35699E+00 0.32999E+00 0.53831E+00 + -0.37781E+00 -0.54159E+00 -0.23489E+00 + 0.52270E+00 0.30833E+00 0.51552E+00 + -0.86654E-01 -0.58100E+00 -0.49604E+00 + 0.51951E+00 0.52471E+00 -0.19302E+00 + -0.29749E+00 -0.16490E+00 -0.68134E+00 + -0.13581E+00 0.65842E+00 -0.31568E-01 + 0.00000E+00 0.00000E+00 0.00000E+00 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.int b/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.int new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.mol2 b/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.pdb b/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.stat b/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.stat new file mode 100644 index 0000000..ad33a19 --- /dev/null +++ b/examples/unres/MD/Multichain/ala10x2_gab-ber_GB000.stat @@ -0,0 +1,10001 @@ + 0 0.00 30.807 11.559 42.366 0.915 252.227 298.000 6.940 0 + 10 1.00 36.667 10.575 47.242 1.408 300.206 298.000 6.923 0 + 20 2.00 43.029 0.279 43.308 1.286 352.296 298.000 6.903 0 + 30 3.00 41.642 -4.499 37.143 2.038 340.936 298.000 6.873 0 + 40 4.00 37.900 -6.998 30.902 1.251 310.300 298.000 6.848 0 + 50 5.00 36.157 -4.515 31.641 0.519 296.031 298.000 6.876 0 + 60 5.81 40.356 -11.595 28.760 0.001 330.409 298.000 6.900 0 + 70 5.84 38.010 -11.962 26.048 0.009 311.205 298.000 6.902 0 + 80 6.67 48.659 -3.204 45.455 1.026 398.389 298.000 6.938 0 + 90 7.67 38.310 -0.530 37.780 1.304 313.659 298.000 6.978 0 + 100 8.67 42.334 -10.334 31.999 1.034 346.602 298.000 7.019 0 + 110 9.67 38.912 -11.818 27.094 1.462 318.584 298.000 7.000 0 + 120 10.67 39.129 -12.406 26.723 0.550 320.363 298.000 6.972 0 + 130 11.67 38.716 -14.575 24.141 0.934 316.980 298.000 6.958 0 + 140 12.67 34.863 -10.575 24.288 0.868 285.433 298.000 6.953 0 + 150 13.67 32.530 -3.740 28.790 5.259 266.335 298.000 6.948 0 + 160 14.67 42.380 -13.755 28.625 1.432 346.984 298.000 6.947 0 + 170 15.67 40.690 -19.517 21.173 1.474 333.145 298.000 6.938 0 + 180 16.67 36.222 -16.539 19.683 0.822 296.561 298.000 6.946 0 + 190 17.67 32.552 -11.190 21.362 0.658 266.512 298.000 6.951 0 + 200 17.69 35.758 -12.166 23.591 0.001 292.762 298.000 6.951 0 + 210 18.03 47.386 -8.099 39.287 1.111 387.967 298.000 6.952 0 + 220 19.03 37.836 -4.538 33.298 0.601 309.777 298.000 6.936 0 + 230 20.03 41.044 -8.240 32.804 0.655 336.042 298.000 6.933 0 + 240 21.03 41.069 -13.392 27.677 1.301 336.247 298.000 6.929 0 + 250 22.03 35.648 -12.344 23.304 1.183 291.863 298.000 6.956 0 + 260 23.03 37.332 -14.428 22.904 1.068 305.648 298.000 6.966 0 + 270 24.03 38.040 -16.106 21.934 1.016 311.449 298.000 6.979 0 + 280 25.03 36.693 -14.595 22.098 1.135 300.421 298.000 6.997 0 + 290 26.03 38.948 -17.811 21.136 1.540 318.879 298.000 7.010 0 + 300 27.03 39.703 -21.237 18.467 1.966 325.067 298.000 7.035 0 + 310 28.03 31.885 -12.512 19.373 0.680 261.056 298.000 7.059 0 + 320 29.03 34.262 -12.400 21.862 1.032 280.515 298.000 7.055 0 + 330 30.03 39.757 -18.128 21.629 1.558 325.503 298.000 7.032 0 + 340 31.03 35.803 -16.112 19.692 1.079 293.137 298.000 7.000 0 + 350 32.03 38.689 -17.945 20.744 0.933 316.761 298.000 6.992 0 + 360 33.03 36.984 -18.680 18.304 1.066 302.799 298.000 7.015 0 + 370 34.03 38.507 -23.104 15.402 1.172 315.268 298.000 7.047 0 + 380 34.18 42.788 -20.405 22.383 1.291 350.323 298.000 7.048 0 + 390 35.18 39.464 -20.500 18.964 1.399 323.108 298.000 7.027 0 + 400 36.18 28.865 -5.306 23.559 0.834 236.332 298.000 7.001 0 + 410 37.18 35.654 -8.495 27.158 1.136 291.911 298.000 6.993 0 + 420 38.18 39.270 -13.448 25.823 2.352 321.520 298.000 6.998 0 + 430 39.18 36.224 -12.621 23.603 0.854 296.582 298.000 7.017 0 + 440 39.88 35.425 -11.435 23.990 0.002 290.040 298.000 7.027 0 + 450 40.03 35.327 -8.903 26.424 2.901 289.232 298.000 7.024 0 + 460 41.03 41.787 -16.615 25.171 1.452 342.124 298.000 7.027 0 + 470 42.03 43.085 -24.124 18.961 0.721 352.753 298.000 6.996 0 + 480 43.03 33.457 -16.277 17.181 0.536 273.928 298.000 6.971 0 + 490 44.03 37.186 -18.625 18.561 1.652 304.460 298.000 6.991 0 + 500 45.03 36.448 -17.205 19.242 1.150 298.413 298.000 7.005 0 + 510 46.03 37.219 -12.509 24.710 0.972 304.724 298.000 6.994 0 + 520 47.03 35.393 -11.055 24.338 0.896 289.772 298.000 6.976 0 + 530 48.03 34.677 -10.243 24.434 1.039 283.914 298.000 6.984 0 + 540 49.03 35.370 -9.906 25.464 0.701 289.586 298.000 7.014 0 + 550 50.03 39.234 -14.437 24.797 0.820 321.227 298.000 7.033 0 + 560 51.03 36.493 -12.427 24.067 2.107 298.786 298.000 7.041 0 + 570 52.03 35.853 -11.007 24.846 0.946 293.539 298.000 7.047 0 + 580 52.45 35.774 -10.871 24.902 0.003 292.892 298.000 7.043 0 + 590 53.08 40.458 -14.702 25.756 0.933 331.246 298.000 7.041 0 + 600 54.08 39.907 -18.134 21.773 1.133 326.735 298.000 7.027 0 + 610 55.08 42.609 -13.712 28.897 2.010 348.860 298.000 7.010 0 + 620 56.08 41.606 -16.155 25.451 0.710 340.648 298.000 6.997 0 + 630 57.08 37.239 -16.044 21.195 1.576 304.890 298.000 7.006 0 + 640 58.08 39.580 -20.806 18.774 1.588 324.055 298.000 7.024 0 + 650 59.08 37.231 -20.888 16.343 1.271 304.825 298.000 7.054 0 + 660 60.08 35.590 -18.480 17.110 1.182 291.391 298.000 7.071 0 + 670 61.08 35.557 -17.591 17.967 1.382 291.121 298.000 7.073 0 + 680 62.08 34.701 -17.305 17.396 0.817 284.113 298.000 7.065 0 + 690 63.08 36.243 -17.459 18.784 1.053 296.734 298.000 7.045 0 + 700 64.08 34.829 -13.867 20.962 1.181 285.158 298.000 7.037 0 + 710 65.08 39.767 -20.605 19.162 1.947 325.589 298.000 7.039 0 + 720 66.08 34.772 -16.234 18.537 1.428 284.690 298.000 7.047 0 + 730 67.08 35.642 -15.656 19.986 1.157 291.814 298.000 7.081 0 + 740 68.08 36.373 -16.108 20.265 0.948 297.801 298.000 7.113 0 + 750 69.08 41.845 -23.794 18.051 0.997 342.601 298.000 7.144 0 + 760 70.08 34.003 -17.005 16.998 2.147 278.396 298.000 7.176 0 + 770 71.08 38.194 -20.244 17.950 0.811 312.711 298.000 7.196 0 + 780 72.08 35.847 -18.214 17.633 0.719 293.491 298.000 7.186 0 + 790 73.08 34.474 -15.836 18.638 1.207 282.253 298.000 7.184 0 + 800 74.08 38.462 -17.936 20.526 1.498 314.905 298.000 7.191 0 + 810 75.07 38.818 -18.928 19.890 1.273 317.816 298.000 7.217 0 + 820 76.07 34.961 -16.690 18.271 1.850 286.240 298.000 7.237 0 + 830 77.07 34.232 -15.278 18.954 0.924 280.270 298.000 7.240 0 + 840 78.07 36.944 -16.231 20.713 1.376 302.474 298.000 7.239 0 + 850 79.07 35.212 -12.910 22.302 0.846 288.291 298.000 7.232 0 + 860 80.07 38.303 -15.911 22.391 1.291 313.598 298.000 7.244 0 + 870 80.11 37.528 -16.631 20.897 0.015 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10.506 0 + 19590 1796.36 32.999 -13.681 19.318 1.134 270.172 298.000 10.519 0 + 19600 1797.36 39.710 -19.102 20.608 1.654 325.123 298.000 10.527 0 + 19610 1798.36 37.900 -17.108 20.791 1.178 310.299 298.000 10.543 0 + 19620 1799.36 32.442 -9.410 23.032 1.011 265.611 298.000 10.548 0 + 19630 1800.36 41.597 -20.780 20.817 1.035 340.574 298.000 10.542 0 + 19640 1801.36 38.874 -21.048 17.826 1.727 318.273 298.000 10.534 0 + 19650 1802.36 30.988 -13.880 17.108 1.674 253.713 298.000 10.543 0 + 19660 1803.36 36.483 -19.421 17.062 1.360 298.700 298.000 10.576 0 + 19670 1804.36 39.829 -24.434 15.394 1.116 326.092 298.000 10.614 0 + 19680 1805.36 38.111 -24.692 13.419 1.617 312.028 298.000 10.646 0 + 19690 1806.36 40.078 -28.064 12.014 0.614 328.133 298.000 10.674 0 + 19700 1807.36 32.509 -20.810 11.698 1.384 266.162 298.000 10.702 0 + 19710 1808.36 36.639 -22.393 14.246 1.050 299.978 298.000 10.714 0 + 19720 1809.36 36.911 -22.201 14.711 1.069 302.209 298.000 10.727 0 + 19730 1810.36 38.464 -24.215 14.249 1.502 314.920 298.000 10.745 0 + 19740 1811.36 34.846 -19.191 15.656 0.900 285.301 298.000 10.773 0 + 19750 1812.36 37.609 -21.840 15.769 1.345 307.922 298.000 10.812 0 + 19760 1813.36 35.043 -18.966 16.077 1.685 286.913 298.000 10.845 0 + 19770 1814.26 36.198 -20.139 16.059 0.001 296.367 298.000 10.864 0 + 19780 1814.28 36.330 -20.138 16.192 0.001 297.449 298.000 10.864 0 + 19790 1814.61 35.097 -18.825 16.272 1.544 287.351 298.000 10.865 0 + 19800 1815.61 42.172 -27.666 14.505 1.480 345.275 298.000 10.857 0 + 19810 1816.61 38.220 -23.651 14.570 1.015 312.926 298.000 10.830 0 + 19820 1817.61 44.281 -32.304 11.978 1.813 362.550 298.000 10.788 0 + 19830 1818.61 33.741 -23.770 9.972 1.482 276.255 298.000 10.742 0 + 19840 1819.61 40.057 -28.740 11.318 1.140 327.965 298.000 10.724 0 + 19850 1820.61 37.385 -25.454 11.932 1.395 306.089 298.000 10.740 0 + 19860 1821.61 37.666 -27.845 9.822 1.072 308.389 298.000 10.775 0 + 19870 1822.61 31.177 -19.282 11.895 1.511 255.256 298.000 10.811 0 + 19880 1823.61 36.481 -23.257 13.225 1.212 298.688 298.000 10.825 0 + 19890 1824.51 36.559 -24.048 12.511 1.732 299.322 298.000 10.828 0 + 19900 1825.51 39.541 -27.051 12.490 1.224 323.734 298.000 10.811 0 + 19910 1826.51 39.051 -25.532 13.519 1.753 319.725 298.000 10.795 0 + 19920 1827.51 39.927 -27.051 12.877 0.803 326.900 298.000 10.788 0 + 19930 1828.51 36.571 -24.217 12.354 2.986 299.425 298.000 10.796 0 + 19940 1829.51 36.585 -22.193 14.393 0.493 299.538 298.000 10.822 0 + 19950 1830.51 34.674 -19.501 15.173 1.406 283.890 298.000 10.868 0 + 19960 1831.51 36.676 -19.555 17.120 1.495 300.277 298.000 10.917 0 + 19970 1832.51 35.455 -17.899 17.555 1.066 290.280 298.000 10.956 0 + 19980 1833.51 34.742 -16.678 18.064 1.190 284.449 298.000 10.988 0 + 19990 1834.51 35.374 -16.562 18.812 2.192 289.617 298.000 11.000 0 + 20000 1835.42 37.945 -12.405 25.540 1.991 310.668 298.000 10.998 0 + 20010 1836.42 39.737 -10.027 29.710 1.598 325.342 298.000 10.966 0 + 20020 1837.42 43.518 -16.659 26.859 0.583 356.303 298.000 10.926 0 + 20030 1838.42 34.551 -9.029 25.522 1.512 282.880 298.000 10.879 0 + 20040 1839.42 41.854 -17.364 24.490 1.442 342.672 298.000 10.808 0 + 20050 1840.42 37.898 -15.415 22.483 1.425 310.285 298.000 10.734 0 + 20060 1841.42 37.138 -15.053 22.085 1.303 304.060 298.000 10.688 0 + 20070 1842.42 39.457 -18.306 21.151 1.710 323.054 298.000 10.655 0 + 20080 1843.42 33.368 -11.176 22.192 1.013 273.193 298.000 10.632 0 + 20090 1844.42 33.808 -9.852 23.956 1.799 276.801 298.000 10.610 0 + 20100 1845.42 35.736 -10.023 25.714 0.903 292.588 298.000 10.592 0 + 20110 1846.42 39.757 -13.206 26.551 4.947 325.504 298.000 10.569 0 + 20120 1847.42 36.521 -8.704 27.817 1.078 299.011 298.000 10.544 0 + 20130 1848.42 33.174 -5.875 27.298 1.884 271.605 298.000 10.527 0 + 20140 1849.42 40.849 -12.690 28.159 1.681 334.445 298.000 10.494 0 + 20150 1850.42 45.255 -20.527 24.728 1.092 370.520 298.000 10.470 0 + 20160 1851.42 37.873 -16.116 21.757 0.931 310.080 298.000 10.439 0 + 20170 1852.42 37.367 -17.230 20.137 1.392 305.937 298.000 10.403 0 + 20180 1853.42 36.415 -14.266 22.149 0.960 298.140 298.000 10.377 0 + 20190 1854.42 36.820 -15.373 21.448 1.140 301.463 298.000 10.365 0 + 20200 1855.42 33.584 -12.710 20.874 1.860 274.969 298.000 10.329 0 + 20210 1856.42 37.041 -7.711 29.329 0.588 303.266 298.000 10.294 0 + 20220 1857.42 39.816 -11.102 28.715 1.367 325.993 298.000 10.256 0 + 20230 1858.12 36.448 -8.880 27.568 0.004 298.416 298.000 10.221 0 + 20240 1859.03 47.917 -6.554 41.363 1.113 392.312 298.000 10.186 0 + 20250 1859.45 40.605 -5.837 34.767 0.001 332.448 298.000 10.161 0 + 20260 1859.48 38.326 -6.544 31.782 0.001 313.792 298.000 10.160 0 + 20270 1860.10 33.891 1.231 35.122 1.290 277.480 298.000 10.138 0 + 20280 1861.10 43.249 -9.450 33.799 0.936 354.099 298.000 10.118 0 + 20290 1862.10 39.727 -8.205 31.522 2.360 325.259 298.000 10.128 0 + 20300 1863.10 42.891 -17.281 25.609 1.726 351.163 298.000 10.149 0 + 20310 1864.10 43.053 -15.888 27.165 1.404 352.493 298.000 10.149 0 + 20320 1865.10 39.782 -18.039 21.744 1.528 325.714 298.000 10.144 0 + 20330 1866.10 38.095 -20.161 17.934 1.186 311.895 298.000 10.120 0 + 20340 1867.10 35.138 -17.798 17.339 0.685 287.688 298.000 10.094 0 + 20350 1868.10 34.522 -15.475 19.047 0.693 282.648 298.000 10.074 0 + 20360 1869.10 30.724 -10.026 20.698 0.478 251.552 298.000 10.082 0 + 20370 1870.10 37.900 -17.500 20.400 1.663 310.303 298.000 10.062 0 + 20380 1870.47 35.209 -13.972 21.237 0.574 288.269 298.000 10.060 0 + 20390 1871.47 39.898 -19.151 20.747 0.877 326.663 298.000 10.037 0 + 20400 1872.47 40.747 -24.196 16.551 1.241 333.609 298.000 10.019 0 + 20410 1873.47 37.246 -25.929 11.317 1.050 304.949 298.000 9.997 0 + 20420 1874.47 34.609 -22.830 11.778 1.839 283.354 298.000 9.990 0 + 20430 1875.47 34.588 -22.877 11.711 1.154 283.185 298.000 9.993 0 + 20440 1876.47 31.926 -15.291 16.635 0.816 261.390 298.000 9.992 0 + 20450 1877.47 34.498 -14.373 20.125 1.083 282.445 298.000 9.991 0 + 20460 1878.47 36.870 -12.266 24.604 1.085 301.872 298.000 9.982 0 + 20470 1879.47 40.751 -18.558 22.193 0.820 333.645 298.000 9.980 0 + 20480 1880.47 39.483 -21.773 17.710 1.595 323.265 298.000 9.984 0 + 20490 1881.47 36.931 -22.631 14.300 0.576 302.371 298.000 9.976 0 + 20500 1881.68 36.810 -23.394 13.416 0.001 301.378 298.000 9.975 0 + 20510 1882.68 40.098 -12.287 27.811 1.230 328.298 298.000 9.973 0 + 20520 1883.68 40.508 -16.458 24.050 1.567 331.654 298.000 9.986 0 + 20530 1884.68 37.243 -15.179 22.065 1.603 304.927 298.000 10.013 0 + 20540 1885.68 38.976 -18.623 20.352 0.881 319.109 298.000 10.044 0 + 20550 1886.68 39.577 -22.591 16.986 1.267 324.031 298.000 10.079 0 + 20560 1887.68 32.397 -14.217 18.179 1.396 265.244 298.000 10.109 0 + 20570 1888.68 42.042 -22.642 19.400 0.863 344.213 298.000 10.150 0 + 20580 1889.68 41.509 -26.869 14.640 1.168 339.853 298.000 10.208 0 + 20590 1890.68 34.638 -21.195 13.443 0.991 283.595 298.000 10.235 0 + 20600 1891.68 32.105 -16.251 15.854 0.811 262.859 298.000 10.235 0 + 20610 1892.68 39.018 -26.000 13.017 1.081 319.454 298.000 10.214 0 + 20620 1893.68 37.578 -23.107 14.471 1.755 307.666 298.000 10.205 0 + 20630 1894.68 31.760 -14.932 16.828 1.248 260.030 298.000 10.229 0 + 20640 1895.68 37.262 -17.786 19.476 0.908 305.082 298.000 10.282 0 + 20650 1896.68 41.414 -25.047 16.367 1.886 339.076 298.000 10.320 0 + 20660 1897.68 33.363 -17.253 16.110 1.376 273.153 298.000 10.336 0 + 20670 1898.68 30.999 -11.596 19.403 1.781 253.801 298.000 10.346 0 + 20680 1899.68 36.262 -12.799 23.463 1.575 296.895 298.000 10.379 0 + 20690 1900.68 41.091 -20.576 20.514 1.159 336.425 298.000 10.367 0 + 20700 1901.68 34.563 -16.967 17.596 1.134 282.979 298.000 10.347 0 + 20710 1902.68 41.405 -14.387 27.018 1.971 339.000 298.000 10.319 0 + 20720 1903.68 41.448 -23.261 18.187 1.589 339.349 298.000 10.321 0 + 20730 1904.68 29.959 -9.489 20.470 0.759 245.287 298.000 10.344 0 + 20740 1905.68 37.690 -15.022 22.668 1.089 308.584 298.000 10.356 0 + 20750 1906.68 42.683 -23.033 19.651 2.102 349.465 298.000 10.346 0 + 20760 1907.68 40.484 -24.603 15.881 1.886 331.455 298.000 10.310 0 + 20770 1908.68 32.143 -18.611 13.532 1.023 263.163 298.000 10.320 0 + 20780 1909.68 31.112 -14.426 16.686 2.725 254.727 298.000 10.323 0 + 20790 1910.68 44.923 -28.511 16.412 0.555 367.801 298.000 10.280 0 + 20800 1911.68 38.704 -27.933 10.772 2.481 316.888 298.000 10.273 0 + 20810 1912.68 34.713 -23.704 11.008 1.853 284.206 298.000 10.256 0 + 20820 1913.48 34.215 -20.511 13.703 0.000 280.128 298.000 10.271 0 + 20830 1913.50 35.895 -20.862 15.033 0.008 293.887 298.000 10.271 0 + 20840 1914.23 45.897 -24.165 21.732 1.267 375.775 298.000 10.285 0 + 20850 1915.23 39.593 -25.732 13.861 1.443 324.164 298.000 10.287 0 + 20860 1916.23 37.028 -26.484 10.545 2.120 303.165 298.000 10.273 0 + 20870 1917.23 38.187 -27.659 10.528 0.467 312.654 298.000 10.248 0 + 20880 1918.23 38.756 -30.252 8.504 0.879 317.311 298.000 10.228 0 + 20890 1919.23 37.997 -32.038 5.958 1.966 311.094 298.000 10.198 0 + 20900 1920.23 36.609 -28.317 8.292 0.916 299.732 298.000 10.190 0 + 20910 1921.23 37.601 -29.785 7.816 1.515 307.852 298.000 10.199 0 + 20920 1922.23 38.120 -33.801 4.319 2.071 312.103 298.000 10.188 0 + 20930 1923.23 32.576 -27.360 5.216 1.663 266.711 298.000 10.206 0 + 20940 1924.23 33.506 -25.595 7.912 0.617 274.330 298.000 10.200 0 + 20950 1925.23 39.026 -29.155 9.871 1.985 319.519 298.000 10.173 0 + 20960 1926.23 37.704 -30.439 7.265 1.780 308.697 298.000 10.136 0 + 20970 1927.23 38.849 -33.423 5.426 1.273 318.076 298.000 10.080 0 + 20980 1928.23 29.259 -23.645 5.614 0.870 239.558 298.000 10.043 0 + 20990 1929.23 33.488 -22.900 10.588 1.842 274.179 298.000 10.041 0 + 21000 1930.23 38.688 -29.868 8.819 1.167 316.752 298.000 10.039 0 + 21010 1931.23 28.952 -14.793 14.160 1.770 237.045 298.000 10.019 0 + 21020 1932.23 43.037 -28.226 14.811 1.968 352.361 298.000 9.996 0 + 21030 1933.23 38.262 -25.987 12.275 1.361 313.263 298.000 9.982 0 + 21040 1934.23 36.031 -25.947 10.084 1.345 295.003 298.000 9.978 0 + 21050 1934.37 37.956 -30.200 7.756 0.000 310.763 298.000 9.976 0 + 21060 1934.38 37.210 -30.618 6.592 0.000 304.654 298.000 9.976 0 + 21070 1934.40 36.912 -30.979 5.933 0.000 302.216 298.000 9.975 0 + 21080 1934.51 36.370 -31.008 5.362 2.516 297.777 298.000 9.975 0 + 21090 1935.51 30.131 -21.975 8.156 1.554 246.698 298.000 9.967 0 + 21100 1936.51 36.129 -27.753 8.376 1.693 295.805 298.000 9.935 0 + 21110 1937.51 37.094 -22.983 14.110 2.455 303.699 298.000 9.918 0 + 21120 1938.51 36.966 -24.929 12.037 1.442 302.658 298.000 9.901 0 + 21130 1939.51 34.570 -20.359 14.211 1.361 283.038 298.000 9.881 0 + 21140 1940.51 36.758 -21.895 14.863 1.949 300.949 298.000 9.849 0 + 21150 1941.51 39.482 -27.737 11.746 1.695 323.258 298.000 9.837 0 + 21160 1942.51 36.786 -24.721 12.065 1.600 301.180 298.000 9.820 0 + 21170 1943.51 35.715 -26.370 9.345 1.048 292.410 298.000 9.805 0 + 21180 1944.51 34.383 -22.901 11.482 0.784 281.509 298.000 9.791 0 + 21190 1945.51 28.978 -16.318 12.660 1.419 237.257 298.000 9.758 0 + 21200 1946.51 41.619 -27.673 13.946 1.660 340.750 298.000 9.708 0 + 21210 1947.51 36.345 -24.650 11.696 1.003 297.574 298.000 9.677 0 + 21220 1948.51 31.739 -17.002 14.736 1.252 259.856 298.000 9.658 0 + 21230 1949.51 37.021 -20.405 16.616 1.762 303.106 298.000 9.642 0 + 21240 1950.51 35.441 -18.573 16.868 1.009 290.173 298.000 9.622 0 + 21250 1951.51 38.776 -23.924 14.852 1.946 317.474 298.000 9.592 0 + 21260 1952.51 33.142 -20.230 12.912 1.384 271.350 298.000 9.563 0 + 21270 1953.51 35.745 -20.543 15.202 1.000 292.659 298.000 9.549 0 + 21280 1954.51 38.056 -22.137 15.918 1.732 311.577 298.000 9.549 0 + 21290 1955.51 37.246 -21.869 15.377 1.162 304.946 298.000 9.542 0 + 21300 1956.51 37.463 -21.133 16.329 1.743 306.721 298.000 9.520 0 + 21310 1957.51 37.400 -20.708 16.691 1.140 306.207 298.000 9.502 0 + 21320 1958.51 39.862 -24.061 15.800 0.974 326.365 298.000 9.472 0 + 21330 1959.51 30.291 -15.151 15.140 1.105 248.001 298.000 9.451 0 + 21340 1960.02 37.039 -21.420 15.619 0.000 303.253 298.000 9.443 0 + 21350 1960.05 36.552 -21.327 15.226 0.001 299.269 298.000 9.442 0 + 21360 1960.07 36.371 -21.194 15.178 0.000 297.786 298.000 9.441 0 + 21370 1960.11 34.227 -18.927 15.300 1.322 280.228 298.000 9.440 0 + 21380 1961.11 39.803 -14.644 25.158 1.208 325.879 298.000 9.408 0 + 21390 1962.11 34.328 -10.524 23.805 1.336 281.060 298.000 9.372 0 + 21400 1963.11 38.999 -15.982 23.017 1.251 319.302 298.000 9.316 0 + 21410 1964.11 39.708 -16.083 23.625 0.973 325.105 298.000 9.282 0 + 21420 1965.11 38.584 -20.183 18.401 2.339 315.906 298.000 9.227 0 + 21430 1966.11 40.743 -24.815 15.928 1.472 333.583 298.000 9.197 0 + 21440 1967.11 38.945 -25.289 13.657 1.816 318.860 298.000 9.179 0 + 21450 1968.11 40.885 -28.519 12.366 1.256 334.741 298.000 9.154 0 + 21460 1969.11 36.861 -25.692 11.169 0.885 301.795 298.000 9.125 0 + 21470 1970.11 37.985 -25.642 12.343 1.398 311.001 298.000 9.114 0 + 21480 1971.11 35.863 -24.649 11.213 1.224 293.623 298.000 9.106 0 + 21490 1972.11 32.844 -20.244 12.600 1.303 268.906 298.000 9.108 0 + 21500 1973.11 38.420 -24.814 13.605 1.716 314.556 298.000 9.093 0 + 21510 1974.11 36.725 -23.848 12.877 1.181 300.678 298.000 9.062 0 + 21520 1975.11 35.777 -25.465 10.312 2.135 292.918 298.000 9.029 0 + 21530 1976.11 37.900 -27.552 10.348 1.181 310.301 298.000 8.996 0 + 21540 1977.11 36.176 -25.638 10.538 0.923 296.188 298.000 8.971 0 + 21550 1978.11 41.620 -32.754 8.866 1.472 340.763 298.000 8.964 0 + 21560 1979.11 35.098 -24.788 10.309 0.971 287.359 298.000 8.973 0 + 21570 1980.11 34.146 -19.532 14.614 1.614 279.565 298.000 8.935 0 + 21580 1981.11 38.899 -20.570 18.329 2.641 318.482 298.000 8.877 0 + 21590 1982.11 37.837 -19.935 17.902 1.491 309.789 298.000 8.818 0 + 21600 1983.11 35.989 -20.575 15.414 1.145 294.656 298.000 8.761 0 + 21610 1984.11 36.303 -20.312 15.990 1.295 297.223 298.000 8.699 0 + 21620 1985.11 35.443 -19.657 15.786 0.715 290.183 298.000 8.625 0 + 21630 1986.11 34.941 -18.738 16.202 1.604 286.074 298.000 8.557 0 + 21640 1987.11 39.263 -22.676 16.587 1.071 321.465 298.000 8.525 0 + 21650 1988.11 35.289 -19.847 15.442 1.865 288.924 298.000 8.532 0 + 21660 1989.11 36.838 -22.574 14.264 0.947 301.607 298.000 8.535 0 + 21670 1990.11 39.921 -27.940 11.981 0.738 326.846 298.000 8.504 0 + 21680 1991.11 33.924 -22.420 11.503 1.494 277.745 298.000 8.465 0 + 21690 1992.11 40.857 -30.438 10.418 1.981 334.509 298.000 8.433 0 + 21700 1993.11 38.758 -30.962 7.797 0.888 317.328 298.000 8.389 0 + 21710 1994.11 34.569 -24.778 9.790 1.060 283.027 298.000 8.341 0 + 21720 1995.11 35.510 -23.366 12.144 0.995 290.734 298.000 8.317 0 + 21730 1996.11 34.718 -19.696 15.023 1.356 284.252 298.000 8.287 0 + 21740 1997.11 34.277 -20.357 13.921 1.110 280.643 298.000 8.254 0 + 21750 1998.11 39.009 -25.294 13.715 1.941 319.383 298.000 8.224 0 + 21760 1999.11 41.249 -30.491 10.758 1.628 337.720 298.000 8.196 0 + 21770 2000.11 36.244 -29.938 6.306 0.484 296.743 298.000 8.162 0 + 21780 2001.11 37.405 -29.662 7.743 0.972 306.252 298.000 8.125 0 + 21790 2002.11 38.275 -28.744 9.532 0.927 313.376 298.000 8.091 0 + 21800 2003.11 37.437 -28.954 8.483 1.225 306.508 298.000 8.063 0 + 21810 2004.11 31.195 -22.445 8.749 1.216 255.403 298.000 8.048 0 + 21820 2005.11 35.865 -23.703 12.163 1.275 293.642 298.000 8.052 0 + 21830 2006.11 36.853 -25.422 11.431 2.132 301.730 298.000 8.067 0 + 21840 2007.11 40.736 -30.682 10.055 0.493 333.524 298.000 8.083 0 + 21850 2008.11 41.886 -36.363 5.523 1.310 342.936 298.000 8.084 0 + 21860 2008.81 34.835 -28.990 5.845 0.001 285.208 298.000 8.076 0 + 21870 2008.83 35.825 -28.945 6.880 0.001 293.313 298.000 8.075 0 + 21880 2008.84 36.186 -28.927 7.259 0.007 296.266 298.000 8.075 0 + 21890 2009.65 38.645 -30.875 7.770 2.750 316.400 298.000 8.057 0 + 21900 2010.65 31.350 -21.357 9.993 0.531 256.673 298.000 8.034 0 + 21910 2011.65 34.028 -16.180 17.848 0.989 278.599 298.000 8.021 0 + 21920 2012.65 36.543 -19.074 17.469 1.365 299.192 298.000 7.992 0 + 21930 2013.65 34.798 -16.189 18.609 0.707 284.903 298.000 7.976 0 + 21940 2014.65 36.808 -17.157 19.651 0.866 301.362 298.000 7.980 0 + 21950 2015.65 38.376 -20.292 18.085 1.522 314.202 298.000 7.989 0 + 21960 2016.65 36.041 -19.416 16.625 1.007 295.085 298.000 8.001 0 + 21970 2017.65 33.752 -15.222 18.530 0.920 276.342 298.000 8.012 0 + 21980 2018.65 33.975 -14.428 19.547 1.846 278.169 298.000 8.021 0 + 21990 2019.65 37.149 -17.343 19.805 1.013 304.150 298.000 8.001 0 + 22000 2020.65 35.897 -24.728 11.169 1.651 293.899 298.000 7.970 0 + 22010 2021.65 35.784 -22.005 13.778 1.560 292.974 298.000 7.961 0 + 22020 2022.65 36.656 -24.980 11.677 1.283 300.120 298.000 7.956 0 + 22030 2022.96 37.993 -29.365 8.627 0.001 311.061 298.000 7.949 0 + 22040 2023.39 40.403 -28.871 11.532 1.471 330.793 298.000 7.931 0 + 22050 2024.39 33.538 -23.375 10.162 0.919 274.586 298.000 7.911 0 + 22060 2025.39 40.442 -30.561 9.881 3.124 331.118 298.000 7.885 0 + 22070 2026.39 40.087 -33.925 6.162 1.904 328.208 298.000 7.875 0 + 22080 2027.39 34.984 -28.674 6.310 0.491 286.428 298.000 7.879 0 + 22090 2028.39 36.622 -30.420 6.201 1.373 299.835 298.000 7.891 0 + 22100 2029.39 33.136 -27.970 5.167 1.359 271.301 298.000 7.890 0 + 22110 2030.39 35.017 -26.109 8.908 1.986 286.695 298.000 7.880 0 + 22120 2030.70 35.356 -24.598 10.759 0.000 289.477 298.000 7.889 0 + 22130 2030.72 36.129 -24.741 11.388 0.000 295.804 298.000 7.889 0 + 22140 2030.73 36.397 -24.890 11.508 0.004 297.998 298.000 7.889 0 + 22150 2031.45 43.923 -27.849 16.074 0.857 359.615 298.000 7.897 0 + 22160 2032.45 35.918 -22.029 13.889 1.265 294.074 298.000 7.888 0 + 22170 2033.45 37.497 -24.742 12.755 2.435 307.004 298.000 7.841 0 + 22180 2034.45 38.861 -27.897 10.964 1.379 318.171 298.000 7.804 0 + 22190 2035.45 39.700 -29.171 10.529 2.246 325.040 298.000 7.789 0 + 22200 2036.45 39.359 -32.408 6.952 0.534 322.252 298.000 7.788 0 + 22210 2037.45 29.436 -19.778 9.657 1.097 241.002 298.000 7.787 0 + 22220 2038.45 41.886 -30.354 11.532 0.800 342.936 298.000 7.783 0 + 22230 2038.46 38.530 -30.697 7.833 0.001 315.462 298.000 7.783 0 + 22240 2038.48 37.308 -30.960 6.348 0.001 305.452 298.000 7.782 0 + 22250 2038.50 36.831 -31.145 5.686 0.001 301.549 298.000 7.782 0 + 22260 2038.51 36.598 -31.239 5.359 0.020 299.641 298.000 7.782 0 + 22270 2039.32 38.665 -32.433 6.232 2.454 316.562 298.000 7.783 0 + 22280 2040.32 35.422 -28.710 6.712 2.215 290.016 298.000 7.785 0 + 22290 2041.32 37.658 -31.368 6.290 1.085 308.320 298.000 7.787 0 + 22300 2042.32 38.642 -33.725 4.917 1.387 316.376 298.000 7.787 0 + 22310 2043.32 37.696 -33.906 3.790 1.301 308.631 298.000 7.776 0 + 22320 2044.32 42.338 -44.326 -1.988 1.765 346.638 298.000 7.760 0 + 22330 2045.12 33.618 -36.333 -2.715 0.000 275.246 298.000 7.750 0 + 22340 2045.14 35.029 -35.775 -0.746 0.001 286.796 298.000 7.749 0 + 22350 2045.96 32.899 -29.101 3.799 1.551 269.361 298.000 7.739 0 + 22360 2046.96 37.236 -30.953 6.284 1.804 304.868 298.000 7.741 0 + 22370 2047.96 42.975 -38.175 4.800 1.112 351.853 298.000 7.727 0 + 22380 2048.96 31.874 -28.947 2.927 0.976 260.967 298.000 7.714 0 + 22390 2049.96 38.938 -34.965 3.973 0.748 318.799 298.000 7.718 0 + 22400 2050.96 41.449 -39.702 1.747 2.947 339.360 298.000 7.747 0 + 22410 2051.96 32.330 -30.257 2.073 1.407 264.697 298.000 7.767 0 + 22420 2052.96 35.237 -30.087 5.151 1.247 288.503 298.000 7.773 0 + 22430 2053.96 32.368 -25.978 6.390 0.886 265.009 298.000 7.780 0 + 22440 2054.96 38.495 -32.008 6.487 1.598 315.177 298.000 7.795 0 + 22450 2055.96 39.581 -33.551 6.029 1.460 324.062 298.000 7.815 0 + 22460 2056.69 36.396 -30.931 5.465 0.002 297.989 298.000 7.835 0 + 22470 2056.71 36.592 -31.242 5.350 0.000 299.596 298.000 7.835 0 + 22480 2056.93 36.458 -31.240 5.217 1.243 298.492 298.000 7.835 0 + 22490 2057.93 31.355 -25.770 5.586 1.536 256.718 298.000 7.851 0 + 22500 2058.93 38.805 -31.416 7.389 0.568 317.710 298.000 7.861 0 + 22510 2059.93 34.210 -26.285 7.925 1.793 280.090 298.000 7.868 0 + 22520 2060.93 32.148 -22.607 9.541 1.442 263.210 298.000 7.872 0 + 22530 2061.93 38.379 -27.471 10.909 1.388 314.227 298.000 7.897 0 + 22540 2062.93 37.557 -27.252 10.305 0.955 307.497 298.000 7.920 0 + 22550 2063.74 35.765 -25.183 10.582 0.003 292.820 298.000 7.940 0 + 22560 2064.55 37.204 -24.414 12.790 1.266 304.602 298.000 7.953 0 + 22570 2065.55 35.851 -22.984 12.867 0.573 293.525 298.000 7.977 0 + 22580 2066.55 40.090 -28.762 11.328 0.978 328.235 298.000 7.999 0 + 22590 2067.55 36.502 -25.664 10.837 1.345 298.855 298.000 8.002 0 + 22600 2068.55 36.520 -27.105 9.416 0.894 299.007 298.000 8.004 0 + 22610 2069.55 32.471 -21.297 11.173 0.641 265.849 298.000 8.016 0 + 22620 2070.46 38.370 -26.201 12.169 0.001 314.154 298.000 8.032 0 + 22630 2071.16 40.343 -26.859 13.484 1.630 330.301 298.000 8.050 0 + 22640 2072.16 36.737 -25.207 11.529 2.005 300.777 298.000 8.054 0 + 22650 2073.16 35.253 -23.793 11.460 1.239 288.630 298.000 8.068 0 + 22660 2073.98 36.384 -23.087 13.297 0.003 297.893 298.000 8.074 0 + 22670 2074.02 36.851 -23.862 12.989 0.001 301.712 298.000 8.074 0 + 22680 2074.65 39.211 -18.718 20.494 1.648 321.039 298.000 8.080 0 + 22690 2075.65 41.880 -23.317 18.564 1.987 342.892 298.000 8.077 0 + 22700 2076.65 35.917 -19.044 16.873 1.362 294.068 298.000 8.080 0 + 22710 2077.65 37.485 -23.054 14.432 1.917 306.907 298.000 8.069 0 + 22720 2078.65 40.652 -28.193 12.459 1.366 332.830 298.000 8.071 0 + 22730 2078.96 37.891 -28.429 9.462 0.006 310.230 298.000 8.069 0 + 22740 2079.77 38.522 -29.448 9.075 1.320 315.398 298.000 8.057 0 + 22750 2080.01 36.954 8.293 45.247 6.837 302.559 298.000 8.055 0 + 22760 2081.01 36.181 -27.133 9.048 1.335 296.227 298.000 8.014 0 + 22770 2082.01 37.328 -26.160 11.168 2.100 305.622 298.000 7.992 0 + 22780 2083.01 32.122 -20.860 11.261 1.477 262.991 298.000 8.000 0 + 22790 2084.01 38.087 -26.698 11.389 1.171 311.834 298.000 8.016 0 + 22800 2084.33 39.490 -31.869 7.621 0.002 323.321 298.000 8.011 0 + 22810 2084.36 37.534 -31.546 5.988 0.002 307.302 298.000 8.011 0 + 22820 2084.59 31.432 -25.714 5.718 1.142 257.345 298.000 8.010 0 + 22830 2085.59 38.822 -34.179 4.643 1.736 317.852 298.000 8.007 0 + 22840 2086.59 38.370 -35.952 2.418 1.429 314.149 298.000 8.005 0 + 22850 2087.59 33.944 -29.711 4.233 3.240 277.913 298.000 7.997 0 + 22860 2088.59 35.551 -30.451 5.100 1.164 291.071 298.000 7.964 0 + 22870 2089.59 39.498 -34.308 5.191 1.964 323.387 298.000 7.935 0 + 22880 2090.59 34.630 -30.686 3.945 2.034 283.533 298.000 7.900 0 + 22890 2091.59 41.318 -38.933 2.385 1.833 338.284 298.000 7.872 0 + 22900 2092.59 31.082 -26.995 4.088 2.132 254.484 298.000 7.873 0 + 22910 2093.49 35.635 -26.146 9.489 0.001 291.757 298.000 7.880 0 + 22920 2093.52 36.906 -27.353 9.553 0.002 302.164 298.000 7.880 0 + 22930 2094.14 35.461 -21.373 14.088 1.139 290.333 298.000 7.881 0 + 22940 2095.14 39.506 -25.042 14.464 1.406 323.453 298.000 7.888 0 + 22950 2096.14 39.638 -29.780 9.858 1.074 324.528 298.000 7.889 0 + 22960 2097.14 39.374 -32.242 7.131 1.700 322.367 298.000 7.898 0 + 22970 2098.14 32.359 -24.854 7.505 0.894 264.935 298.000 7.914 0 + 22980 2099.14 30.186 -17.533 12.653 1.996 247.147 298.000 7.926 0 + 22990 2100.14 35.808 -18.939 16.868 1.011 293.172 298.000 7.941 0 + 23000 2100.78 36.805 -20.959 15.847 5.994 301.338 298.000 7.956 0 + 23010 2101.78 39.691 -24.753 14.938 1.156 324.966 298.000 7.926 0 + 23020 2102.78 36.090 -23.503 12.587 1.214 295.486 298.000 7.887 0 + 23030 2103.78 34.519 -20.147 14.372 1.104 282.621 298.000 7.857 0 + 23040 2104.78 35.708 -21.578 14.129 1.052 292.353 298.000 7.838 0 + 23050 2105.78 39.490 -26.662 12.828 1.182 323.320 298.000 7.819 0 + 23060 2106.78 35.422 -25.820 9.602 1.659 290.011 298.000 7.806 0 + 23070 2107.78 34.301 -27.706 6.596 1.241 280.839 298.000 7.789 0 + 23080 2108.78 37.014 -29.414 7.599 0.765 303.045 298.000 7.803 0 + 23090 2109.78 34.255 -24.458 9.796 1.873 280.456 298.000 7.828 0 + 23100 2110.78 36.928 -25.245 11.683 1.090 302.343 298.000 7.851 0 + 23110 2111.78 40.172 -28.555 11.616 0.698 328.904 298.000 7.862 0 + 23120 2112.78 34.268 -22.280 11.987 1.237 280.562 298.000 7.868 0 + 23130 2113.78 37.193 -26.816 10.377 1.243 304.517 298.000 7.898 0 + 23140 2114.78 37.384 -28.517 8.867 0.814 306.075 298.000 7.903 0 + 23150 2115.78 36.229 -28.350 7.880 1.526 296.624 298.000 7.915 0 + 23160 2116.78 40.772 -33.553 7.219 1.759 333.818 298.000 7.945 0 + 23170 2117.78 33.116 -27.801 5.315 1.342 271.133 298.000 7.994 0 + 23180 2118.29 33.126 -23.818 9.308 0.000 271.214 298.000 8.010 0 + 23190 2118.30 35.039 -23.478 11.560 0.002 286.875 298.000 8.010 0 + 23200 2118.81 39.359 -24.844 14.515 1.285 322.248 298.000 8.027 0 + 23210 2119.81 41.508 -28.076 13.432 2.016 339.840 298.000 8.038 0 + 23220 2120.81 38.255 -28.401 9.854 1.641 313.208 298.000 8.032 0 + 23230 2121.81 37.456 -28.597 8.858 1.321 306.665 298.000 8.018 0 + 23240 2122.81 38.701 -29.949 8.751 1.363 316.859 298.000 8.015 0 + 23250 2123.03 35.836 -25.910 9.926 0.001 293.405 298.000 8.010 0 + 23260 2123.05 36.424 -26.244 10.180 0.001 298.217 298.000 8.010 0 + 23270 2123.18 40.642 -30.093 10.549 0.699 332.751 298.000 8.009 0 + 23280 2124.18 34.333 -25.188 9.145 1.331 281.099 298.000 7.995 0 + 23290 2125.18 38.235 -29.190 9.045 1.892 313.043 298.000 7.998 0 + 23300 2126.18 38.359 -31.711 6.648 1.556 314.062 298.000 8.000 0 + 23310 2127.18 36.745 -25.086 11.659 0.722 300.842 298.000 7.985 0 + 23320 2128.18 37.809 -24.773 13.036 1.472 309.559 298.000 7.954 0 + 23330 2129.18 37.304 -26.793 10.512 1.406 305.427 298.000 7.949 0 + 23340 2130.18 30.687 -18.089 12.598 1.041 251.245 298.000 7.956 0 + 23350 2131.18 37.985 -23.710 14.275 1.210 311.001 298.000 7.947 0 + 23360 2132.18 36.227 -19.532 16.695 1.950 296.608 298.000 7.926 0 + 23370 2133.18 34.681 -17.696 16.986 1.163 283.950 298.000 7.903 0 + 23380 2134.18 42.359 -26.681 15.677 1.269 346.808 298.000 7.880 0 + 23390 2135.18 37.114 -26.362 10.752 1.705 303.864 298.000 7.868 0 + 23400 2136.08 37.841 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23550 2146.45 37.800 -19.469 18.331 4.889 309.481 298.000 7.796 0 + 23560 2147.45 39.475 -23.703 15.772 0.652 323.196 298.000 7.784 0 + 23570 2148.45 38.471 -22.198 16.274 1.692 314.981 298.000 7.767 0 + 23580 2149.45 39.167 -25.485 13.682 1.144 320.674 298.000 7.753 0 + 23590 2150.45 41.833 -32.233 9.600 1.447 342.502 298.000 7.740 0 + 23600 2151.45 34.614 -27.032 7.582 0.969 283.402 298.000 7.741 0 + 23610 2151.88 33.513 -23.490 10.023 0.000 274.386 298.000 7.741 0 + 23620 2151.89 35.025 -22.919 12.106 0.000 286.762 298.000 7.741 0 + 23630 2151.91 35.537 -22.362 13.175 0.001 290.959 298.000 7.741 0 + 23640 2151.93 35.648 -21.759 13.889 0.033 291.864 298.000 7.742 0 + 23650 2152.93 35.257 -23.361 11.896 0.951 288.662 298.000 7.786 0 + 23660 2153.93 31.172 -16.537 14.635 1.881 255.214 298.000 7.825 0 + 23670 2154.93 41.610 -25.606 16.004 1.703 340.675 298.000 7.835 0 + 23680 2155.93 37.404 -22.482 14.922 1.747 306.239 298.000 7.836 0 + 23690 2156.93 37.029 -23.932 13.097 1.587 303.175 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14.440 1.061 338.817 298.000 15.529 0 + 98340 8981.43 35.782 -26.207 9.575 0.577 292.964 298.000 15.538 0 + 98350 8982.43 39.251 -30.224 9.028 1.403 321.365 298.000 15.536 0 + 98360 8983.43 35.253 -28.185 7.067 0.828 288.627 298.000 15.520 0 + 98370 8984.43 35.897 -28.447 7.450 0.779 293.905 298.000 15.484 0 + 98380 8985.43 31.757 -21.124 10.633 1.250 260.010 298.000 15.457 0 + 98390 8986.43 39.689 -27.606 12.083 1.201 324.946 298.000 15.423 0 + 98400 8987.43 39.933 -30.719 9.214 0.845 326.947 298.000 15.400 0 + 98410 8987.86 36.108 -24.416 11.691 0.000 295.628 298.000 15.393 0 + 98420 8987.87 36.213 -24.287 11.926 0.000 296.491 298.000 15.393 0 + 98430 8987.89 36.261 -24.174 12.086 0.000 296.879 298.000 15.393 0 + 98440 8987.90 36.289 -24.080 12.209 0.002 297.115 298.000 15.392 0 + 98450 8988.52 42.001 -26.496 15.505 1.123 343.880 298.000 15.385 0 + 98460 8989.52 44.732 -33.377 11.355 0.908 366.235 298.000 15.372 0 + 98470 8990.52 29.331 -19.047 10.284 0.947 240.142 298.000 15.364 0 + 98480 8991.52 34.026 -20.512 13.514 1.066 278.585 298.000 15.346 0 + 98490 8992.52 36.551 -21.475 15.076 0.962 299.261 298.000 15.345 0 + 98500 8993.52 37.298 -23.664 13.633 0.854 305.370 298.000 15.357 0 + 98510 8993.70 36.400 -22.351 14.049 0.926 298.021 298.000 15.359 0 + 98520 8994.23 33.211 -15.773 17.438 0.616 271.914 298.000 15.368 0 + 98530 8995.23 41.139 -23.851 17.288 1.868 336.820 298.000 15.374 0 + 98540 8996.23 37.597 -22.213 15.384 0.628 307.820 298.000 15.347 0 + 98550 8997.23 35.437 -19.426 16.011 0.978 290.139 298.000 15.335 0 + 98560 8997.39 34.305 -16.329 17.976 1.009 280.865 298.000 15.333 0 + 98570 8998.39 29.572 -9.460 20.112 1.179 242.121 298.000 15.312 0 + 98580 8999.39 37.701 -18.330 19.370 1.489 308.670 298.000 15.314 0 + 98590 9000.39 37.846 -18.265 19.581 1.125 309.861 298.000 15.323 0 + 98600 9001.39 39.441 -18.768 20.673 1.086 322.923 298.000 15.331 0 + 98610 9002.39 39.928 -14.042 25.885 0.578 326.904 298.000 15.308 0 + 98620 9003.39 41.613 -19.194 22.419 0.844 340.699 298.000 15.300 0 + 98630 9004.39 39.109 -20.458 18.651 0.797 320.199 298.000 15.330 0 + 98640 9005.39 36.409 -20.748 15.661 1.209 298.098 298.000 15.366 0 + 98650 9006.39 35.286 -17.285 18.001 1.262 288.904 298.000 15.364 0 + 98660 9007.39 38.232 -14.786 23.446 1.816 313.019 298.000 15.348 0 + 98670 9008.39 44.893 -21.395 23.498 1.223 367.557 298.000 15.340 0 + 98680 9009.39 40.523 -23.186 17.337 1.200 331.778 298.000 15.341 0 + 98690 9010.39 31.101 -12.936 18.165 0.840 254.640 298.000 15.336 0 + 98700 9011.39 28.295 -6.788 21.507 1.579 231.658 298.000 15.321 0 + 98710 9012.39 39.253 -4.603 34.649 0.996 321.379 298.000 15.310 0 + 98720 9013.39 49.458 -19.142 30.316 2.586 404.933 298.000 15.319 0 + 98730 9014.39 44.822 -20.760 24.062 0.918 366.975 298.000 15.348 0 + 98740 9015.39 38.181 -19.690 18.491 0.947 312.604 298.000 15.373 0 + 98750 9016.39 33.734 -13.293 20.441 2.419 276.190 298.000 15.377 0 + 98760 9017.39 39.344 -20.339 19.005 0.709 322.128 298.000 15.368 0 + 98770 9018.39 37.935 -21.528 16.407 1.998 310.587 298.000 15.359 0 + 98780 9019.39 38.447 -24.609 13.839 1.161 314.784 298.000 15.349 0 + 98790 9020.39 36.007 -20.474 15.534 1.756 294.805 298.000 15.354 0 + 98800 9021.39 32.008 -14.493 17.515 1.563 262.062 298.000 15.373 0 + 98810 9022.39 36.783 -22.361 14.422 0.669 301.158 298.000 15.359 0 + 98820 9023.39 37.864 -22.238 15.626 1.023 310.004 298.000 15.351 0 + 98830 9024.39 34.983 -18.927 16.056 1.257 286.420 298.000 15.354 0 + 98840 9025.39 38.937 -23.329 15.609 1.328 318.796 298.000 15.360 0 + 98850 9026.39 34.901 -19.427 15.474 1.271 285.747 298.000 15.373 0 + 98860 9027.39 37.299 -23.048 14.251 0.593 305.383 298.000 15.369 0 + 98870 9028.39 40.386 -27.209 13.177 0.905 330.659 298.000 15.385 0 + 98880 9028.71 36.309 -23.903 12.407 0.000 297.277 298.000 15.392 0 + 98890 9028.74 36.135 -23.573 12.562 0.000 295.850 298.000 15.392 0 + 98900 9028.76 36.297 -23.551 12.746 0.001 297.177 298.000 15.393 0 + 98910 9029.76 42.816 -30.886 11.930 1.663 350.555 298.000 15.422 0 + 98920 9030.76 33.148 -22.542 10.606 0.935 271.396 298.000 15.427 0 + 98930 9031.76 32.114 -17.719 14.394 1.099 262.926 298.000 15.439 0 + 98940 9032.76 41.821 -26.305 15.516 1.688 342.405 298.000 15.447 0 + 98950 9033.76 42.058 -31.212 10.846 1.396 344.345 298.000 15.451 0 + 98960 9034.76 36.928 -29.948 6.979 0.559 302.343 298.000 15.453 0 + 98970 9035.76 35.250 -28.376 6.874 1.981 288.602 298.000 15.452 0 + 98980 9036.76 33.502 -24.586 8.916 1.424 274.294 298.000 15.462 0 + 98990 9037.76 37.261 -27.969 9.291 0.763 305.066 298.000 15.492 0 + 99000 9038.68 36.767 -28.839 7.928 0.051 301.025 298.000 15.515 0 + 99010 9039.68 28.032 -4.942 23.090 1.426 229.507 298.000 15.505 0 + 99020 9040.68 37.802 -12.727 25.075 1.135 309.499 298.000 15.511 0 + 99030 9040.91 38.265 -16.364 21.902 0.002 313.292 298.000 15.513 0 + 99040 9041.64 43.311 -19.587 23.724 1.845 354.603 298.000 15.500 0 + 99050 9042.64 36.926 -17.239 19.687 1.735 302.329 298.000 15.482 0 + 99060 9043.64 37.451 -17.718 19.733 1.203 306.623 298.000 15.473 0 + 99070 9044.64 36.263 -17.662 18.601 1.348 296.900 298.000 15.478 0 + 99080 9045.64 40.099 -23.839 16.261 1.295 328.307 298.000 15.488 0 + 99090 9046.64 37.359 -24.725 12.634 0.779 305.873 298.000 15.508 0 + 99100 9047.64 41.752 -31.094 10.659 0.930 341.844 298.000 15.511 0 + 99110 9048.64 35.005 -19.637 15.368 0.944 286.601 298.000 15.488 0 + 99120 9049.64 34.650 -21.149 13.501 1.218 283.694 298.000 15.440 0 + 99130 9050.64 32.288 -17.552 14.736 0.987 264.352 298.000 15.419 0 + 99140 9051.64 38.345 -22.906 15.439 1.839 313.945 298.000 15.393 0 + 99150 9052.64 34.452 -19.996 14.457 1.120 282.075 298.000 15.368 0 + 99160 9053.64 37.237 -22.545 14.692 2.052 304.875 298.000 15.382 0 + 99170 9054.64 31.251 -14.811 16.439 1.382 255.862 298.000 15.388 0 + 99180 9055.64 40.956 -26.548 14.408 0.827 335.320 298.000 15.374 0 + 99190 9056.64 36.331 -22.724 13.607 1.500 297.457 298.000 15.372 0 + 99200 9057.64 37.534 -24.517 13.017 0.744 307.306 298.000 15.353 0 + 99210 9058.64 35.790 -18.439 17.351 1.761 293.024 298.000 15.336 0 + 99220 9059.64 36.868 -20.595 16.273 1.051 301.852 298.000 15.337 0 + 99230 9060.64 39.006 -22.970 16.037 1.119 319.360 298.000 15.331 0 + 99240 9061.64 37.810 -23.691 14.119 1.347 309.566 298.000 15.345 0 + 99250 9062.55 40.673 -25.657 15.016 1.764 333.004 298.000 15.357 0 + 99260 9063.55 40.496 -29.149 11.347 2.203 331.554 298.000 15.376 0 + 99270 9064.55 34.868 -24.629 10.239 1.598 285.479 298.000 15.401 0 + 99280 9065.55 34.384 -20.190 14.195 1.342 281.516 298.000 15.449 0 + 99290 9066.55 40.615 -29.327 11.288 1.807 332.530 298.000 15.482 0 + 99300 9067.55 33.879 -23.535 10.344 0.845 277.383 298.000 15.469 0 + 99310 9068.55 37.579 -14.702 22.876 1.656 307.670 298.000 15.452 0 + 99320 9069.55 40.965 -18.208 22.757 1.004 335.395 298.000 15.442 0 + 99330 9070.55 40.280 -22.547 17.733 1.056 329.791 298.000 15.457 0 + 99340 9071.55 37.962 -22.120 15.842 1.423 310.810 298.000 15.496 0 + 99350 9072.55 35.172 -19.727 15.445 1.241 287.965 298.000 15.532 0 + 99360 9073.07 36.445 -20.562 15.883 0.000 298.389 298.000 15.536 0 + 99370 9073.08 36.440 -20.599 15.841 0.000 298.346 298.000 15.536 0 + 99380 9073.10 36.456 -20.664 15.792 0.000 298.481 298.000 15.536 0 + 99390 9073.11 36.465 -20.742 15.723 0.009 298.555 298.000 15.536 0 + 99400 9073.92 39.011 -24.430 14.581 1.395 319.402 298.000 15.542 0 + 99410 9074.92 45.046 -27.571 17.474 0.978 368.805 298.000 15.533 0 + 99420 9075.92 38.768 -28.201 10.567 1.113 317.410 298.000 15.549 0 + 99430 9076.92 38.647 -32.596 6.051 1.554 316.419 298.000 15.591 0 + 99440 9077.92 34.020 -24.881 9.139 0.549 278.532 298.000 15.593 0 + 99450 9078.92 40.312 -32.007 8.306 1.017 330.053 298.000 15.547 0 + 99460 9079.92 33.730 -27.471 6.259 1.017 276.160 298.000 15.511 0 + 99470 9080.92 32.449 -25.537 6.913 0.728 265.676 298.000 15.537 0 + 99480 9081.92 31.735 -21.791 9.944 1.582 259.829 298.000 15.568 0 + 99490 9082.92 36.779 -24.039 12.740 0.942 301.127 298.000 15.575 0 + 99500 9083.92 38.875 -26.080 12.795 1.054 318.286 298.000 15.569 0 + 99510 9084.43 35.455 -19.235 16.220 0.001 290.287 298.000 15.560 0 + 99520 9084.45 35.470 -18.396 17.074 0.002 290.405 298.000 15.560 0 + 99530 9084.77 35.937 -18.728 17.209 2.199 294.226 298.000 15.569 0 + 99540 9085.77 39.103 -25.809 13.294 2.056 320.153 298.000 15.609 0 + 99550 9086.77 39.417 -30.881 8.536 1.001 322.723 298.000 15.651 0 + 99560 9087.77 39.313 -29.462 9.851 2.442 321.873 298.000 15.655 0 + 99570 9088.77 37.004 -27.276 9.728 0.648 302.964 298.000 15.636 0 + 99580 9089.77 34.501 -24.642 9.859 1.754 282.472 298.000 15.606 0 + 99590 9090.77 30.335 -19.188 11.147 1.105 248.366 298.000 15.589 0 + 99600 9091.77 38.780 -26.408 12.373 0.724 317.509 298.000 15.571 0 + 99610 9092.77 39.260 -19.262 19.997 2.206 321.433 298.000 15.555 0 + 99620 9093.77 35.660 -15.865 19.796 0.941 291.964 298.000 15.550 0 + 99630 9094.77 38.335 -19.625 18.710 2.023 313.863 298.000 15.521 0 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0.963 308.998 298.000 15.213 0 + 99790 9110.77 43.970 -38.267 5.703 0.805 360.000 298.000 15.134 0 + 99800 9111.77 37.718 -34.694 3.023 1.195 308.810 298.000 15.070 0 + 99810 9112.77 34.489 -22.692 11.797 0.795 282.376 298.000 15.033 0 + 99820 9113.77 32.355 -18.468 13.888 1.185 264.907 298.000 15.042 0 + 99830 9114.77 35.830 -22.597 13.233 0.690 293.358 298.000 15.043 0 + 99840 9115.77 33.155 -20.097 13.058 1.551 271.455 298.000 15.005 0 + 99850 9116.77 37.381 -21.888 15.493 0.497 306.055 298.000 14.966 0 + 99860 9117.77 34.379 -18.167 16.212 1.968 281.474 298.000 14.926 0 + 99870 9118.77 40.623 -28.323 12.300 1.154 332.597 298.000 14.892 0 + 99880 9119.77 37.888 -24.933 12.955 1.649 310.205 298.000 14.884 0 + 99890 9120.77 33.020 -21.125 11.895 0.848 270.345 298.000 14.881 0 + 99900 9121.77 43.509 -31.960 11.549 1.380 356.227 298.000 14.871 0 + 99910 9122.77 34.429 -21.364 13.065 0.730 281.885 298.000 14.855 0 + 99920 9123.77 35.705 -26.494 9.212 1.258 292.333 298.000 14.791 0 + 99930 9124.77 34.799 -27.832 6.967 0.821 284.911 298.000 14.742 0 + 99940 9125.77 28.970 -16.408 12.562 1.081 237.189 298.000 14.744 0 + 99950 9126.77 36.151 -21.265 14.886 0.960 295.980 298.000 14.728 0 + 99960 9127.77 41.600 -25.603 15.998 0.915 340.600 298.000 14.707 0 + 99970 9128.77 41.025 -29.992 11.033 0.716 335.888 298.000 14.713 0 + 99980 9129.77 40.478 -34.338 6.139 1.279 331.407 298.000 14.739 0 + 99990 9130.77 35.516 -30.766 4.750 1.487 290.780 298.000 14.743 0 + 100000 9131.77 36.615 -28.850 7.765 1.086 299.778 298.000 14.738 0 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber_MD000.pdb b/examples/unres/MD/Multichain/ala10x2_gab-ber_MD000.pdb new file mode 100644 index 0000000..92bfcae --- /dev/null +++ b/examples/unres/MD/Multichain/ala10x2_gab-ber_MD000.pdb @@ -0,0 +1,64896 @@ +REMARK time 8.67 ENERGY -1.03343E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.445 0.035 0.428 0.036 +ATOM 3 CA ALA A 2 5.602 -3.368 0.000 0.002 +ATOM 4 CB ALA A 2 6.081 -3.977 0.080 0.007 +ATOM 5 CA ALA A 3 4.790 -4.089 3.670 0.014 +ATOM 6 CB ALA A 3 5.083 -3.397 3.723 0.016 +ATOM 7 CA ALA A 4 1.056 -4.560 3.149 0.013 +ATOM 8 CB ALA A 4 0.675 -3.899 3.231 0.125 +ATOM 9 CA ALA A 5 1.862 -7.258 0.601 0.017 +ATOM 10 CB ALA A 5 2.347 -7.672 0.192 0.125 +ATOM 11 CA ALA A 6 4.209 -8.970 3.006 0.007 +ATOM 12 CB ALA A 6 4.925 -9.071 2.893 0.039 +ATOM 13 CA ALA A 7 1.508 -9.235 5.611 0.002 +ATOM 14 CB ALA A 7 1.227 -8.726 6.099 0.040 +ATOM 15 CA ALA A 8 -0.860 -11.083 3.247 0.015 +ATOM 16 CB ALA A 8 -1.063 -10.772 2.601 0.062 +ATOM 17 CA ALA A 9 1.719 -13.740 2.543 0.013 +ATOM 18 CB ALA A 9 2.094 -13.628 1.884 0.014 +ATOM 19 CA ALA A 10 2.263 -14.275 6.282 0.013 +ATOM 20 CB ALA A 10 2.541 -14.952 6.466 0.072 +TER +ATOM 21 CA ALA B 1 6.920 -10.211 7.616 0.002 +ATOM 22 CB ALA B 1 6.842 -9.479 7.763 0.025 +ATOM 23 CA ALA B 2 8.528 -12.680 10.035 0.003 +ATOM 24 CB ALA B 2 8.345 -12.800 10.764 0.019 +ATOM 25 CA ALA B 3 7.361 -15.630 7.963 0.009 +ATOM 26 CB ALA B 3 6.934 -15.446 7.396 0.005 +ATOM 27 CA ALA B 4 9.465 -18.486 6.634 0.010 +ATOM 28 CB ALA B 4 9.248 -18.974 7.150 0.024 +ATOM 29 CA ALA B 5 8.923 -17.467 2.967 0.011 +ATOM 30 CB ALA B 5 8.177 -17.237 3.006 0.037 +ATOM 31 CA ALA B 6 11.052 -14.315 2.726 0.011 +ATOM 32 CB ALA B 6 11.494 -14.761 2.191 0.030 +ATOM 33 CA ALA B 7 10.436 -10.548 2.577 0.032 +ATOM 34 CB ALA B 7 10.630 -10.157 3.207 0.016 +ATOM 35 CA ALA B 8 10.153 -7.815 -0.115 0.015 +ATOM 36 CB ALA B 8 9.427 -7.743 -0.402 0.011 +ATOM 37 CA ALA B 9 10.208 -4.189 1.223 0.017 +ATOM 38 CB ALA B 9 9.995 -4.690 1.737 0.283 +ATOM 39 CA ALA B 10 13.970 -3.758 0.608 0.000 +ATOM 40 CB ALA B 10 14.194 -4.338 0.837 0.147 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 17.69 ENERGY -1.21664E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.297 0.172 0.506 0.084 +ATOM 3 CA ALA A 2 4.854 -3.623 0.000 0.010 +ATOM 4 CB ALA A 2 5.377 -4.131 -0.073 0.027 +ATOM 5 CA ALA A 3 4.516 -4.031 3.764 0.030 +ATOM 6 CB ALA A 3 4.555 -3.423 4.086 0.041 +ATOM 7 CA ALA A 4 0.820 -4.808 3.391 0.019 +ATOM 8 CB ALA A 4 0.388 -4.274 3.713 0.074 +ATOM 9 CA ALA A 5 1.655 -7.498 0.859 0.024 +ATOM 10 CB ALA A 5 2.151 -7.732 0.399 0.043 +ATOM 11 CA ALA A 6 4.462 -8.727 3.139 0.004 +ATOM 12 CB ALA A 6 5.180 -8.831 3.326 0.022 +ATOM 13 CA ALA A 7 1.953 -8.587 6.031 0.022 +ATOM 14 CB ALA A 7 1.390 -8.140 6.031 0.045 +ATOM 15 CA ALA A 8 -0.585 -10.346 3.863 0.011 +ATOM 16 CB ALA A 8 -0.608 -9.983 3.209 0.174 +ATOM 17 CA ALA A 9 2.059 -12.940 3.079 0.004 +ATOM 18 CB ALA A 9 2.734 -12.751 2.844 0.065 +ATOM 19 CA ALA A 10 1.852 -13.499 6.839 0.009 +ATOM 20 CB ALA A 10 1.906 -14.240 6.910 0.009 +TER +ATOM 21 CA ALA B 1 7.442 -10.290 7.807 0.012 +ATOM 22 CB ALA B 1 7.586 -9.678 7.460 0.022 +ATOM 23 CA ALA B 2 8.872 -12.183 10.797 0.005 +ATOM 24 CB ALA B 2 8.615 -12.153 11.491 0.021 +ATOM 25 CA ALA B 3 7.195 -15.443 9.637 0.009 +ATOM 26 CB ALA B 3 6.484 -15.292 9.657 0.091 +ATOM 27 CA ALA B 4 9.761 -17.554 7.777 0.014 +ATOM 28 CB ALA B 4 9.709 -18.259 7.936 0.041 +ATOM 29 CA ALA B 5 8.477 -16.373 4.387 0.024 +ATOM 30 CB ALA B 5 7.784 -16.320 4.307 0.035 +ATOM 31 CA ALA B 6 10.612 -13.692 2.697 0.025 +ATOM 32 CB ALA B 6 10.759 -13.611 2.044 0.110 +ATOM 33 CA ALA B 7 9.931 -9.915 3.013 0.044 +ATOM 34 CB ALA B 7 10.292 -10.000 3.669 0.017 +ATOM 35 CA ALA B 8 10.930 -7.885 -0.010 0.052 +ATOM 36 CB ALA B 8 10.245 -7.543 -0.107 0.075 +ATOM 37 CA ALA B 9 11.099 -4.909 2.485 0.007 +ATOM 38 CB ALA B 9 10.808 -4.789 3.091 0.002 +ATOM 39 CA ALA B 10 13.799 -3.189 0.449 0.000 +ATOM 40 CB ALA B 10 13.937 -3.395 1.074 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 27.03 ENERGY -2.12366E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.042 +ATOM 2 CB ALA A 1 3.866 0.334 0.629 0.065 +ATOM 3 CA ALA A 2 5.997 -3.094 0.000 0.020 +ATOM 4 CB ALA A 2 6.708 -2.965 -0.116 0.012 +ATOM 5 CA ALA A 3 5.199 -3.865 3.604 0.006 +ATOM 6 CB ALA A 3 5.237 -3.661 4.334 0.007 +ATOM 7 CA ALA A 4 1.633 -4.562 2.558 0.005 +ATOM 8 CB ALA A 4 0.974 -4.261 2.735 0.078 +ATOM 9 CA ALA A 5 2.954 -6.923 -0.057 0.012 +ATOM 10 CB ALA A 5 3.084 -6.365 -0.534 0.070 +ATOM 11 CA ALA A 6 5.282 -8.330 2.574 0.007 +ATOM 12 CB ALA A 6 5.782 -7.923 2.928 0.027 +ATOM 13 CA ALA A 7 2.554 -8.369 5.185 0.032 +ATOM 14 CB ALA A 7 2.506 -7.660 5.393 0.021 +ATOM 15 CA ALA A 8 0.090 -10.144 2.873 0.013 +ATOM 16 CB ALA A 8 -0.267 -9.930 2.244 0.053 +ATOM 17 CA ALA A 9 2.633 -12.840 1.945 0.005 +ATOM 18 CB ALA A 9 3.110 -12.330 1.934 0.017 +ATOM 19 CA ALA A 10 3.291 -14.368 5.325 0.012 +ATOM 20 CB ALA A 10 3.745 -14.939 5.210 0.058 +TER +ATOM 21 CA ALA B 1 7.883 -11.184 6.605 0.001 +ATOM 22 CB ALA B 1 8.218 -10.666 6.163 0.018 +ATOM 23 CA ALA B 2 9.681 -13.051 9.314 0.020 +ATOM 24 CB ALA B 2 9.524 -12.939 10.052 0.019 +ATOM 25 CA ALA B 3 8.454 -16.467 8.192 0.007 +ATOM 26 CB ALA B 3 7.869 -16.252 7.869 0.046 +ATOM 27 CA ALA B 4 10.412 -18.081 5.385 0.014 +ATOM 28 CB ALA B 4 10.271 -18.794 5.196 0.036 +ATOM 29 CA ALA B 5 8.618 -15.818 2.921 0.012 +ATOM 30 CB ALA B 5 8.250 -15.484 3.480 0.057 +ATOM 31 CA ALA B 6 10.113 -13.268 0.498 0.015 +ATOM 32 CB ALA B 6 9.529 -13.458 0.067 0.009 +ATOM 33 CA ALA B 7 11.220 -9.637 0.991 0.060 +ATOM 34 CB ALA B 7 11.291 -9.644 1.726 0.042 +ATOM 35 CA ALA B 8 12.713 -6.533 -0.630 0.018 +ATOM 36 CB ALA B 8 12.489 -5.935 -1.079 0.201 +ATOM 37 CA ALA B 9 11.567 -4.244 2.203 0.100 +ATOM 38 CB ALA B 9 11.733 -3.908 2.969 0.167 +ATOM 39 CA ALA B 10 14.873 -2.455 2.490 0.000 +ATOM 40 CB ALA B 10 15.242 -3.106 2.454 0.169 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 36.18 ENERGY -5.30637E+00 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 3.958 0.493 0.537 0.034 +ATOM 3 CA ALA A 2 5.924 -3.145 0.000 0.015 +ATOM 4 CB ALA A 2 6.643 -3.151 -0.094 0.010 +ATOM 5 CA ALA A 3 5.162 -3.385 3.694 0.001 +ATOM 6 CB ALA A 3 5.115 -2.960 4.318 0.011 +ATOM 7 CA ALA A 4 1.602 -4.646 2.982 0.008 +ATOM 8 CB ALA A 4 1.184 -4.061 3.072 0.116 +ATOM 9 CA ALA A 5 2.999 -6.708 0.168 0.024 +ATOM 10 CB ALA A 5 3.148 -6.140 -0.367 0.042 +ATOM 11 CA ALA A 6 5.136 -8.636 2.644 0.002 +ATOM 12 CB ALA A 6 5.686 -8.255 2.959 0.114 +ATOM 13 CA ALA A 7 2.222 -9.113 4.986 0.043 +ATOM 14 CB ALA A 7 1.892 -8.516 5.270 0.027 +ATOM 15 CA ALA A 8 0.169 -10.165 1.960 0.005 +ATOM 16 CB ALA A 8 0.155 -9.748 1.355 0.069 +ATOM 17 CA ALA A 9 2.738 -12.869 1.400 0.029 +ATOM 18 CB ALA A 9 3.305 -12.415 1.187 0.010 +ATOM 19 CA ALA A 10 2.331 -15.277 4.353 0.020 +ATOM 20 CB ALA A 10 2.966 -15.675 4.450 0.007 +TER +ATOM 21 CA ALA B 1 7.294 -12.298 5.975 0.004 +ATOM 22 CB ALA B 1 7.542 -11.630 5.700 0.017 +ATOM 23 CA ALA B 2 10.004 -13.733 8.214 0.001 +ATOM 24 CB ALA B 2 10.003 -13.737 9.033 0.030 +ATOM 25 CA ALA B 3 9.082 -17.298 7.164 0.001 +ATOM 26 CB ALA B 3 8.426 -17.428 7.352 0.031 +ATOM 27 CA ALA B 4 9.813 -17.757 3.465 0.009 +ATOM 28 CB ALA B 4 9.931 -18.382 3.110 0.018 +ATOM 29 CA ALA B 5 8.299 -14.920 1.488 0.016 +ATOM 30 CB ALA B 5 7.858 -14.337 1.730 0.028 +ATOM 31 CA ALA B 6 10.634 -12.434 -0.055 0.028 +ATOM 32 CB ALA B 6 10.248 -12.345 -0.689 0.012 +ATOM 33 CA ALA B 7 10.510 -9.131 1.824 0.031 +ATOM 34 CB ALA B 7 11.265 -9.255 1.693 0.131 +ATOM 35 CA ALA B 8 11.902 -7.054 -1.055 0.010 +ATOM 36 CB ALA B 8 11.835 -6.802 -1.776 0.053 +ATOM 37 CA ALA B 9 12.564 -4.563 1.705 0.014 +ATOM 38 CB ALA B 9 11.843 -4.607 1.612 0.047 +ATOM 39 CA ALA B 10 14.410 -3.212 4.780 0.000 +ATOM 40 CB ALA B 10 14.743 -3.793 4.587 0.014 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 45.03 ENERGY -1.72055E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 3.998 0.537 0.431 0.035 +ATOM 3 CA ALA A 2 5.287 -3.471 0.000 0.001 +ATOM 4 CB ALA A 2 5.886 -3.701 -0.315 0.060 +ATOM 5 CA ALA A 3 4.223 -4.069 3.595 0.023 +ATOM 6 CB ALA A 3 4.136 -3.463 3.854 0.083 +ATOM 7 CA ALA A 4 0.722 -4.957 2.555 0.054 +ATOM 8 CB ALA A 4 0.125 -4.528 2.600 0.066 +ATOM 9 CA ALA A 5 2.210 -7.079 -0.253 0.000 +ATOM 10 CB ALA A 5 2.857 -7.097 -0.507 0.001 +ATOM 11 CA ALA A 6 4.128 -9.212 2.217 0.033 +ATOM 12 CB ALA A 6 4.804 -8.935 2.370 0.028 +ATOM 13 CA ALA A 7 1.078 -9.674 4.333 0.020 +ATOM 14 CB ALA A 7 0.638 -9.199 4.665 0.022 +ATOM 15 CA ALA A 8 -0.746 -10.897 1.271 0.012 +ATOM 16 CB ALA A 8 -0.897 -10.462 0.666 0.009 +ATOM 17 CA ALA A 9 2.023 -13.337 0.374 0.015 +ATOM 18 CB ALA A 9 2.715 -13.253 0.270 0.048 +ATOM 19 CA ALA A 10 1.149 -16.169 2.801 0.001 +ATOM 20 CB ALA A 10 1.472 -16.794 2.660 0.012 +TER +ATOM 21 CA ALA B 1 6.152 -13.326 5.017 0.006 +ATOM 22 CB ALA B 1 6.096 -12.622 4.780 0.083 +ATOM 23 CA ALA B 2 9.334 -15.237 5.947 0.013 +ATOM 24 CB ALA B 2 9.580 -15.381 6.629 0.016 +ATOM 25 CA ALA B 3 7.852 -18.561 4.759 0.007 +ATOM 26 CB ALA B 3 7.078 -18.613 4.590 0.018 +ATOM 27 CA ALA B 4 9.445 -18.200 1.326 0.035 +ATOM 28 CB ALA B 4 9.864 -18.656 0.943 0.026 +ATOM 29 CA ALA B 5 7.324 -15.510 -0.377 0.018 +ATOM 30 CB ALA B 5 6.650 -15.530 0.018 0.009 +ATOM 31 CA ALA B 6 8.727 -12.044 -1.033 0.038 +ATOM 32 CB ALA B 6 8.769 -11.621 -1.637 0.017 +ATOM 33 CA ALA B 7 9.317 -9.124 1.363 0.034 +ATOM 34 CB ALA B 7 9.476 -8.999 2.070 0.226 +ATOM 35 CA ALA B 8 12.471 -7.737 -0.364 0.008 +ATOM 36 CB ALA B 8 13.053 -7.213 -0.399 0.022 +ATOM 37 CA ALA B 9 10.962 -4.412 0.756 0.019 +ATOM 38 CB ALA B 9 10.335 -4.379 1.005 0.027 +ATOM 39 CA ALA B 10 12.908 -4.824 4.040 0.000 +ATOM 40 CB ALA B 10 13.152 -5.375 3.467 0.191 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 54.08 ENERGY -1.81344E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.283 0.282 0.510 0.024 +ATOM 3 CA ALA A 2 5.444 -3.432 0.000 0.007 +ATOM 4 CB ALA A 2 6.049 -3.766 0.048 0.018 +ATOM 5 CA ALA A 3 4.117 -4.197 3.493 0.004 +ATOM 6 CB ALA A 3 4.532 -3.644 3.639 0.020 +ATOM 7 CA ALA A 4 0.539 -4.767 2.292 0.010 +ATOM 8 CB ALA A 4 -0.134 -4.896 2.050 0.025 +ATOM 9 CA ALA A 5 2.000 -7.361 0.016 0.003 +ATOM 10 CB ALA A 5 2.205 -7.049 -0.573 0.026 +ATOM 11 CA ALA A 6 4.176 -8.641 2.917 0.004 +ATOM 12 CB ALA A 6 4.732 -8.546 3.416 0.055 +ATOM 13 CA ALA A 7 1.057 -8.747 5.024 0.003 +ATOM 14 CB ALA A 7 0.597 -8.230 5.273 0.020 +ATOM 15 CA ALA A 8 -0.696 -10.680 2.299 0.005 +ATOM 16 CB ALA A 8 -0.591 -10.323 1.686 0.021 +ATOM 17 CA ALA A 9 2.238 -13.153 2.168 0.014 +ATOM 18 CB ALA A 9 2.987 -13.165 2.210 0.026 +ATOM 19 CA ALA A 10 1.030 -15.243 5.056 0.009 +ATOM 20 CB ALA A 10 0.773 -15.839 4.627 0.035 +TER +ATOM 21 CA ALA B 1 5.955 -13.326 5.979 0.049 +ATOM 22 CB ALA B 1 5.645 -12.675 6.051 0.008 +ATOM 23 CA ALA B 2 9.275 -15.069 6.414 0.005 +ATOM 24 CB ALA B 2 9.814 -15.363 6.814 0.017 +ATOM 25 CA ALA B 3 7.770 -18.452 5.488 0.012 +ATOM 26 CB ALA B 3 7.065 -18.566 5.315 0.011 +ATOM 27 CA ALA B 4 9.422 -18.153 2.066 0.005 +ATOM 28 CB ALA B 4 9.737 -18.619 1.573 0.153 +ATOM 29 CA ALA B 5 7.158 -15.392 0.967 0.033 +ATOM 30 CB ALA B 5 6.735 -15.704 1.383 0.029 +ATOM 31 CA ALA B 6 9.340 -12.252 0.421 0.030 +ATOM 32 CB ALA B 6 9.306 -12.244 -0.328 0.011 +ATOM 33 CA ALA B 7 9.204 -8.709 1.859 0.022 +ATOM 34 CB ALA B 7 8.971 -9.147 2.391 0.055 +ATOM 35 CA ALA B 8 12.144 -7.080 0.106 0.014 +ATOM 36 CB ALA B 8 12.202 -6.913 -0.618 0.475 +ATOM 37 CA ALA B 9 11.499 -3.734 1.923 0.105 +ATOM 38 CB ALA B 9 10.826 -3.402 2.119 0.099 +ATOM 39 CA ALA B 10 13.033 -4.464 5.310 0.000 +ATOM 40 CB ALA B 10 13.573 -5.088 5.223 0.200 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 64.08 ENERGY -1.38668E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.076 0.692 0.213 0.027 +ATOM 3 CA ALA A 2 5.634 -3.301 0.000 0.007 +ATOM 4 CB ALA A 2 6.277 -3.119 0.407 0.054 +ATOM 5 CA ALA A 3 4.346 -3.927 3.556 0.007 +ATOM 6 CB ALA A 3 3.942 -3.954 4.192 0.006 +ATOM 7 CA ALA A 4 0.917 -4.779 2.169 0.004 +ATOM 8 CB ALA A 4 0.426 -4.283 1.973 0.054 +ATOM 9 CA ALA A 5 2.438 -7.172 -0.445 0.026 +ATOM 10 CB ALA A 5 2.782 -6.671 -0.887 0.072 +ATOM 11 CA ALA A 6 4.398 -8.986 2.245 0.031 +ATOM 12 CB ALA A 6 4.985 -8.930 2.726 0.020 +ATOM 13 CA ALA A 7 1.280 -8.873 4.425 0.004 +ATOM 14 CB ALA A 7 1.029 -8.172 4.573 0.015 +ATOM 15 CA ALA A 8 -0.674 -10.073 1.405 0.011 +ATOM 16 CB ALA A 8 -0.707 -9.783 0.718 0.005 +ATOM 17 CA ALA A 9 1.620 -13.091 1.148 0.010 +ATOM 18 CB ALA A 9 2.375 -13.122 1.310 0.028 +ATOM 19 CA ALA A 10 0.658 -14.723 4.462 0.022 +ATOM 20 CB ALA A 10 -0.025 -14.979 4.234 0.030 +TER +ATOM 21 CA ALA B 1 6.292 -14.055 4.071 0.004 +ATOM 22 CB ALA B 1 6.414 -13.305 4.041 0.038 +ATOM 23 CA ALA B 2 9.735 -15.690 4.229 0.012 +ATOM 24 CB ALA B 2 10.462 -15.804 4.372 0.100 +ATOM 25 CA ALA B 3 8.202 -18.961 3.245 0.021 +ATOM 26 CB ALA B 3 7.461 -19.164 3.295 0.009 +ATOM 27 CA ALA B 4 9.145 -18.329 -0.415 0.012 +ATOM 28 CB ALA B 4 9.046 -18.751 -1.003 0.018 +ATOM 29 CA ALA B 5 7.724 -14.799 -0.452 0.014 +ATOM 30 CB ALA B 5 7.573 -15.069 0.340 0.128 +ATOM 31 CA ALA B 6 9.665 -11.623 -1.132 0.019 +ATOM 32 CB ALA B 6 9.572 -11.720 -1.855 0.072 +ATOM 33 CA ALA B 7 10.322 -8.382 0.745 0.095 +ATOM 34 CB ALA B 7 10.653 -8.252 1.401 0.139 +ATOM 35 CA ALA B 8 10.384 -4.595 0.897 0.077 +ATOM 36 CB ALA B 8 10.011 -4.595 0.225 0.156 +ATOM 37 CA ALA B 9 11.029 -4.794 4.633 0.001 +ATOM 38 CB ALA B 9 10.975 -5.468 5.091 0.044 +ATOM 39 CA ALA B 10 14.439 -6.108 3.367 0.000 +ATOM 40 CB ALA B 10 14.781 -5.506 3.503 0.109 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 74.08 ENERGY -1.79358E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 3.536 0.404 0.532 0.012 +ATOM 3 CA ALA A 2 6.244 -2.918 0.000 0.004 +ATOM 4 CB ALA A 2 6.926 -3.204 0.232 0.007 +ATOM 5 CA ALA A 3 5.278 -3.563 3.608 0.004 +ATOM 6 CB ALA A 3 4.955 -3.161 4.204 0.085 +ATOM 7 CA ALA A 4 1.824 -4.664 2.421 0.008 +ATOM 8 CB ALA A 4 1.516 -4.128 2.058 0.054 +ATOM 9 CA ALA A 5 3.702 -6.956 0.078 0.010 +ATOM 10 CB ALA A 5 4.314 -6.718 -0.316 0.195 +ATOM 11 CA ALA A 6 5.134 -8.832 3.081 0.010 +ATOM 12 CB ALA A 6 5.796 -8.870 3.341 0.122 +ATOM 13 CA ALA A 7 1.737 -8.449 4.846 0.009 +ATOM 14 CB ALA A 7 1.416 -7.934 5.263 0.002 +ATOM 15 CA ALA A 8 0.075 -10.123 1.921 0.007 +ATOM 16 CB ALA A 8 0.393 -9.492 1.585 0.029 +ATOM 17 CA ALA A 9 2.484 -13.023 2.184 0.017 +ATOM 18 CB ALA A 9 3.217 -12.993 2.116 0.023 +ATOM 19 CA ALA A 10 1.894 -13.237 5.943 0.009 +ATOM 20 CB ALA A 10 1.461 -13.773 6.173 0.032 +TER +ATOM 21 CA ALA B 1 8.242 -13.197 4.569 0.016 +ATOM 22 CB ALA B 1 8.618 -12.660 4.354 0.032 +ATOM 23 CA ALA B 2 11.174 -15.565 4.770 0.013 +ATOM 24 CB ALA B 2 11.713 -15.916 5.191 0.041 +ATOM 25 CA ALA B 3 9.186 -18.319 3.024 0.046 +ATOM 26 CB ALA B 3 8.474 -18.240 2.832 0.026 +ATOM 27 CA ALA B 4 11.012 -18.022 -0.239 0.040 +ATOM 28 CB ALA B 4 11.043 -18.556 -0.781 0.076 +ATOM 29 CA ALA B 5 8.705 -15.111 -1.018 0.108 +ATOM 30 CB ALA B 5 8.132 -15.002 -0.651 0.138 +ATOM 31 CA ALA B 6 10.018 -11.527 -0.864 0.007 +ATOM 32 CB ALA B 6 9.526 -11.130 -1.340 0.022 +ATOM 33 CA ALA B 7 10.892 -9.944 2.503 0.041 +ATOM 34 CB ALA B 7 11.656 -9.829 2.596 0.041 +ATOM 35 CA ALA B 8 11.655 -6.269 1.803 0.018 +ATOM 36 CB ALA B 8 11.306 -6.142 1.166 0.053 +ATOM 37 CA ALA B 9 13.211 -5.096 5.008 0.032 +ATOM 38 CB ALA B 9 13.058 -5.493 5.554 0.028 +ATOM 39 CA ALA B 10 16.985 -5.123 5.623 0.000 +ATOM 40 CB ALA B 10 16.878 -4.413 5.920 0.155 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 83.02 ENERGY -1.39388E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.189 0.379 0.623 0.030 +ATOM 3 CA ALA A 2 5.304 -3.446 0.000 0.026 +ATOM 4 CB ALA A 2 5.900 -3.296 -0.346 0.092 +ATOM 5 CA ALA A 3 4.047 -4.111 3.511 0.028 +ATOM 6 CB ALA A 3 4.558 -3.700 3.878 0.035 +ATOM 7 CA ALA A 4 0.569 -5.006 2.234 0.018 +ATOM 8 CB ALA A 4 -0.006 -4.872 1.793 0.006 +ATOM 9 CA ALA A 5 2.158 -7.246 -0.413 0.013 +ATOM 10 CB ALA A 5 2.869 -7.207 -0.610 0.022 +ATOM 11 CA ALA A 6 4.135 -8.796 2.460 0.004 +ATOM 12 CB ALA A 6 4.519 -8.166 2.531 0.036 +ATOM 13 CA ALA A 7 1.024 -9.172 4.568 0.013 +ATOM 14 CB ALA A 7 0.533 -8.891 4.993 0.005 +ATOM 15 CA ALA A 8 -0.750 -10.955 1.738 0.013 +ATOM 16 CB ALA A 8 -0.663 -10.683 1.101 0.040 +ATOM 17 CA ALA A 9 2.261 -13.364 1.579 0.005 +ATOM 18 CB ALA A 9 3.006 -13.102 1.467 0.008 +ATOM 19 CA ALA A 10 1.692 -14.527 5.157 0.001 +ATOM 20 CB ALA A 10 1.098 -14.807 4.869 0.064 +TER +ATOM 21 CA ALA B 1 6.718 -15.031 3.186 0.022 +ATOM 22 CB ALA B 1 7.026 -14.658 2.551 0.058 +ATOM 23 CA ALA B 2 10.267 -16.452 3.026 0.011 +ATOM 24 CB ALA B 2 10.453 -16.409 3.735 0.052 +ATOM 25 CA ALA B 3 9.196 -18.689 0.149 0.058 +ATOM 26 CB ALA B 3 8.446 -18.745 0.239 0.013 +ATOM 27 CA ALA B 4 10.218 -16.955 -3.053 0.053 +ATOM 28 CB ALA B 4 10.382 -17.596 -3.484 0.017 +ATOM 29 CA ALA B 5 7.142 -14.722 -3.000 0.033 +ATOM 30 CB ALA B 5 6.540 -14.798 -2.502 0.161 +ATOM 31 CA ALA B 6 9.075 -11.555 -2.193 0.025 +ATOM 32 CB ALA B 6 8.710 -11.068 -2.705 0.039 +ATOM 33 CA ALA B 7 10.085 -10.134 1.156 0.017 +ATOM 34 CB ALA B 7 10.219 -10.689 1.586 0.016 +ATOM 35 CA ALA B 8 12.783 -7.388 1.418 0.119 +ATOM 36 CB ALA B 8 12.622 -6.634 1.310 0.043 +ATOM 37 CA ALA B 9 12.831 -6.948 5.144 0.038 +ATOM 38 CB ALA B 9 12.390 -7.137 5.658 0.154 +ATOM 39 CA ALA B 10 16.340 -5.993 6.432 0.000 +ATOM 40 CB ALA B 10 16.307 -5.563 6.978 0.031 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 92.89 ENERGY -9.44628E+00 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.348 0.558 0.157 0.062 +ATOM 3 CA ALA A 2 4.011 -3.846 0.000 0.021 +ATOM 4 CB ALA A 2 4.271 -4.474 -0.071 0.168 +ATOM 5 CA ALA A 3 2.798 -3.998 3.564 0.060 +ATOM 6 CB ALA A 3 3.046 -3.636 4.153 0.069 +ATOM 7 CA ALA A 4 -0.671 -5.020 2.460 0.060 +ATOM 8 CB ALA A 4 -1.042 -4.423 2.185 0.032 +ATOM 9 CA ALA A 5 0.727 -7.339 -0.185 0.046 +ATOM 10 CB ALA A 5 1.285 -7.451 -0.683 0.003 +ATOM 11 CA ALA A 6 3.050 -8.767 2.413 0.049 +ATOM 12 CB ALA A 6 3.714 -8.540 2.677 0.054 +ATOM 13 CA ALA A 7 0.166 -8.680 4.895 0.035 +ATOM 14 CB ALA A 7 0.004 -8.040 5.304 0.041 +ATOM 15 CA ALA A 8 -1.874 -10.912 2.526 0.024 +ATOM 16 CB ALA A 8 -2.020 -10.705 1.846 0.013 +ATOM 17 CA ALA A 9 1.211 -12.890 1.598 0.031 +ATOM 18 CB ALA A 9 1.937 -12.589 1.511 0.041 +ATOM 19 CA ALA A 10 1.345 -14.867 4.847 0.006 +ATOM 20 CB ALA A 10 0.854 -15.392 4.696 0.039 +TER +ATOM 21 CA ALA B 1 5.983 -16.564 2.931 0.015 +ATOM 22 CB ALA B 1 6.248 -16.163 3.468 0.046 +ATOM 23 CA ALA B 2 9.779 -16.722 2.522 0.004 +ATOM 24 CB ALA B 2 10.455 -16.933 2.610 0.036 +ATOM 25 CA ALA B 3 9.443 -17.960 -1.048 0.005 +ATOM 26 CB ALA B 3 9.012 -18.556 -0.936 0.041 +ATOM 27 CA ALA B 4 8.585 -16.252 -4.329 0.017 +ATOM 28 CB ALA B 4 8.299 -16.021 -4.963 0.002 +ATOM 29 CA ALA B 5 6.236 -13.595 -3.037 0.013 +ATOM 30 CB ALA B 5 5.946 -13.581 -2.389 0.002 +ATOM 31 CA ALA B 6 8.941 -10.917 -2.852 0.008 +ATOM 32 CB ALA B 6 8.802 -10.229 -3.192 0.032 +ATOM 33 CA ALA B 7 8.974 -10.454 0.908 0.027 +ATOM 34 CB ALA B 7 8.404 -10.945 0.986 0.072 +ATOM 35 CA ALA B 8 11.969 -9.005 2.853 0.003 +ATOM 36 CB ALA B 8 12.612 -8.771 2.614 0.034 +ATOM 37 CA ALA B 9 12.304 -7.809 6.400 0.021 +ATOM 38 CB ALA B 9 11.851 -8.355 6.619 0.103 +ATOM 39 CA ALA B 10 15.767 -6.492 5.481 0.000 +ATOM 40 CB ALA B 10 16.496 -6.698 5.632 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 100.95 ENERGY -1.44014E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.391 -0.022 0.397 0.065 +ATOM 3 CA ALA A 2 5.220 -3.509 0.000 0.010 +ATOM 4 CB ALA A 2 5.800 -3.343 -0.453 0.063 +ATOM 5 CA ALA A 3 4.148 -3.989 3.573 0.048 +ATOM 6 CB ALA A 3 3.935 -3.439 4.055 0.069 +ATOM 7 CA ALA A 4 0.683 -4.809 2.431 0.032 +ATOM 8 CB ALA A 4 0.256 -4.265 2.152 0.019 +ATOM 9 CA ALA A 5 2.095 -6.996 -0.237 0.002 +ATOM 10 CB ALA A 5 2.452 -6.738 -0.837 0.021 +ATOM 11 CA ALA A 6 4.274 -8.766 2.261 0.006 +ATOM 12 CB ALA A 6 4.659 -8.265 2.727 0.002 +ATOM 13 CA ALA A 7 1.274 -9.311 4.528 0.003 +ATOM 14 CB ALA A 7 0.995 -8.644 4.825 0.008 +ATOM 15 CA ALA A 8 -0.597 -10.866 1.681 0.006 +ATOM 16 CB ALA A 8 -1.009 -10.421 1.263 0.007 +ATOM 17 CA ALA A 9 2.589 -12.680 0.480 0.002 +ATOM 18 CB ALA A 9 3.347 -12.709 0.345 0.024 +ATOM 19 CA ALA A 10 2.744 -14.850 3.640 0.009 +ATOM 20 CB ALA A 10 2.695 -15.538 3.387 0.014 +TER +ATOM 21 CA ALA B 1 8.030 -14.878 2.128 0.103 +ATOM 22 CB ALA B 1 7.343 -14.757 1.863 0.045 +ATOM 23 CA ALA B 2 10.874 -16.285 0.236 0.001 +ATOM 24 CB ALA B 2 11.356 -16.823 0.416 0.115 +ATOM 25 CA ALA B 3 9.693 -17.365 -3.213 0.056 +ATOM 26 CB ALA B 3 8.912 -17.540 -3.264 0.013 +ATOM 27 CA ALA B 4 10.452 -15.024 -6.116 0.007 +ATOM 28 CB ALA B 4 10.530 -15.173 -6.830 0.031 +ATOM 29 CA ALA B 5 7.864 -12.501 -4.876 0.017 +ATOM 30 CB ALA B 5 7.384 -12.663 -4.350 0.169 +ATOM 31 CA ALA B 6 10.557 -10.187 -3.546 0.009 +ATOM 32 CB ALA B 6 10.233 -9.595 -3.876 0.014 +ATOM 33 CA ALA B 7 10.052 -10.007 0.243 0.002 +ATOM 34 CB ALA B 7 9.582 -10.415 0.545 0.036 +ATOM 35 CA ALA B 8 13.235 -8.719 1.702 0.001 +ATOM 36 CB ALA B 8 13.466 -8.055 1.517 0.010 +ATOM 37 CA ALA B 9 13.657 -8.795 5.469 0.031 +ATOM 38 CB ALA B 9 13.696 -9.542 5.670 0.022 +ATOM 39 CA ALA B 10 17.161 -7.795 6.432 0.000 +ATOM 40 CB ALA B 10 17.725 -8.186 6.701 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 108.23 ENERGY -1.58410E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.103 +ATOM 2 CB ALA A 1 3.618 0.619 0.383 0.015 +ATOM 3 CA ALA A 2 5.850 -3.169 0.000 0.035 +ATOM 4 CB ALA A 2 6.400 -3.615 0.138 0.012 +ATOM 5 CA ALA A 3 5.294 -3.639 3.759 0.002 +ATOM 6 CB ALA A 3 5.605 -3.196 4.335 0.003 +ATOM 7 CA ALA A 4 1.836 -4.935 3.008 0.007 +ATOM 8 CB ALA A 4 1.183 -4.597 2.968 0.024 +ATOM 9 CA ALA A 5 3.358 -7.031 0.190 0.007 +ATOM 10 CB ALA A 5 3.794 -6.804 -0.333 0.017 +ATOM 11 CA ALA A 6 5.607 -8.743 2.764 0.033 +ATOM 12 CB ALA A 6 6.180 -8.620 3.190 0.011 +ATOM 13 CA ALA A 7 2.627 -9.166 4.986 0.006 +ATOM 14 CB ALA A 7 1.955 -8.790 5.117 0.013 +ATOM 15 CA ALA A 8 0.591 -10.402 2.009 0.029 +ATOM 16 CB ALA A 8 0.300 -10.326 1.401 0.028 +ATOM 17 CA ALA A 9 3.338 -12.804 1.003 0.003 +ATOM 18 CB ALA A 9 3.930 -12.395 1.049 0.094 +ATOM 19 CA ALA A 10 3.340 -14.549 4.388 0.047 +ATOM 20 CB ALA A 10 3.253 -15.268 4.394 0.008 +TER +ATOM 21 CA ALA B 1 8.429 -14.882 2.819 0.022 +ATOM 22 CB ALA B 1 8.242 -14.705 2.135 0.018 +ATOM 23 CA ALA B 2 11.451 -15.552 0.598 0.075 +ATOM 24 CB ALA B 2 11.567 -16.161 0.939 0.081 +ATOM 25 CA ALA B 3 9.966 -17.079 -2.528 0.030 +ATOM 26 CB ALA B 3 9.285 -16.923 -2.419 0.035 +ATOM 27 CA ALA B 4 11.692 -15.218 -5.342 0.011 +ATOM 28 CB ALA B 4 12.110 -15.544 -5.892 0.076 +ATOM 29 CA ALA B 5 9.061 -12.451 -5.585 0.019 +ATOM 30 CB ALA B 5 8.358 -12.613 -5.577 0.023 +ATOM 31 CA ALA B 6 10.656 -10.210 -2.993 0.063 +ATOM 32 CB ALA B 6 10.531 -9.484 -3.114 0.044 +ATOM 33 CA ALA B 7 11.986 -10.185 0.641 0.067 +ATOM 34 CB ALA B 7 12.225 -10.805 0.929 0.014 +ATOM 35 CA ALA B 8 14.663 -8.359 2.563 0.012 +ATOM 36 CB ALA B 8 14.645 -7.801 2.187 0.037 +ATOM 37 CA ALA B 9 14.638 -8.676 6.336 0.068 +ATOM 38 CB ALA B 9 14.547 -9.359 6.566 0.066 +ATOM 39 CA ALA B 10 18.167 -8.107 7.490 0.000 +ATOM 40 CB ALA B 10 18.738 -8.388 7.391 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 118.23 ENERGY -1.54712E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.283 0.406 0.363 0.034 +ATOM 3 CA ALA A 2 6.370 -2.757 0.000 0.008 +ATOM 4 CB ALA A 2 7.000 -2.883 -0.460 0.011 +ATOM 5 CA ALA A 3 6.430 -2.657 3.810 0.026 +ATOM 6 CB ALA A 3 6.545 -2.041 4.257 0.047 +ATOM 7 CA ALA A 4 2.945 -4.116 4.047 0.008 +ATOM 8 CB ALA A 4 2.337 -4.243 3.569 0.013 +ATOM 9 CA ALA A 5 3.867 -6.593 1.300 0.029 +ATOM 10 CB ALA A 5 4.201 -6.417 0.700 0.049 +ATOM 11 CA ALA A 6 6.664 -7.798 3.622 0.009 +ATOM 12 CB ALA A 6 7.154 -7.306 3.929 0.010 +ATOM 13 CA ALA A 7 4.155 -7.751 6.548 0.040 +ATOM 14 CB ALA A 7 3.912 -7.076 6.667 0.033 +ATOM 15 CA ALA A 8 1.599 -9.244 4.215 0.004 +ATOM 16 CB ALA A 8 1.368 -8.796 3.718 0.020 +ATOM 17 CA ALA A 9 3.783 -12.361 4.055 0.018 +ATOM 18 CB ALA A 9 4.436 -12.511 3.689 0.040 +ATOM 19 CA ALA A 10 4.630 -12.445 7.720 0.004 +ATOM 20 CB ALA A 10 4.867 -12.862 8.282 0.070 +TER +ATOM 21 CA ALA B 1 9.157 -14.281 7.198 0.032 +ATOM 22 CB ALA B 1 8.577 -14.450 6.732 0.042 +ATOM 23 CA ALA B 2 11.622 -14.666 4.446 0.021 +ATOM 24 CB ALA B 2 12.196 -14.787 4.894 0.004 +ATOM 25 CA ALA B 3 10.932 -16.086 0.977 0.040 +ATOM 26 CB ALA B 3 10.172 -16.037 1.121 0.032 +ATOM 27 CA ALA B 4 12.337 -15.668 -2.535 0.013 +ATOM 28 CB ALA B 4 12.080 -16.260 -2.885 0.074 +ATOM 29 CA ALA B 5 10.411 -12.420 -3.173 0.029 +ATOM 30 CB ALA B 5 9.798 -12.728 -2.781 0.061 +ATOM 31 CA ALA B 6 13.273 -10.576 -1.558 0.053 +ATOM 32 CB ALA B 6 13.029 -9.899 -1.432 0.006 +ATOM 33 CA ALA B 7 13.468 -10.712 2.241 0.053 +ATOM 34 CB ALA B 7 14.052 -11.161 2.252 0.052 +ATOM 35 CA ALA B 8 14.949 -7.736 4.100 0.011 +ATOM 36 CB ALA B 8 14.759 -7.050 3.739 0.044 +ATOM 37 CA ALA B 9 16.005 -7.295 7.739 0.110 +ATOM 38 CB ALA B 9 15.539 -7.797 8.042 0.068 +ATOM 39 CA ALA B 10 19.341 -6.420 9.258 0.000 +ATOM 40 CB ALA B 10 19.245 -5.722 9.140 0.103 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 128.04 ENERGY -1.44968E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.520 0.221 0.052 0.003 +ATOM 3 CA ALA A 2 5.354 -3.481 0.000 0.023 +ATOM 4 CB ALA A 2 5.915 -3.679 -0.397 0.002 +ATOM 5 CA ALA A 3 6.394 -2.984 3.661 0.020 +ATOM 6 CB ALA A 3 6.104 -2.381 4.024 0.152 +ATOM 7 CA ALA A 4 2.706 -3.362 4.497 0.015 +ATOM 8 CB ALA A 4 2.339 -2.996 3.951 0.016 +ATOM 9 CA ALA A 5 2.632 -6.685 2.688 0.005 +ATOM 10 CB ALA A 5 2.204 -6.457 2.103 0.046 +ATOM 11 CA ALA A 6 5.869 -7.608 4.342 0.011 +ATOM 12 CB ALA A 6 6.554 -7.297 4.159 0.033 +ATOM 13 CA ALA A 7 4.488 -6.204 7.596 0.010 +ATOM 14 CB ALA A 7 4.350 -5.557 7.893 0.016 +ATOM 15 CA ALA A 8 1.428 -8.471 7.244 0.031 +ATOM 16 CB ALA A 8 0.782 -8.477 6.891 0.040 +ATOM 17 CA ALA A 9 3.641 -11.535 6.862 0.004 +ATOM 18 CB ALA A 9 4.027 -11.151 6.389 0.051 +ATOM 19 CA ALA A 10 4.776 -11.340 10.443 0.011 +ATOM 20 CB ALA A 10 5.135 -11.736 10.975 0.043 +TER +ATOM 21 CA ALA B 1 9.465 -13.311 10.972 0.018 +ATOM 22 CB ALA B 1 9.003 -13.677 11.345 0.084 +ATOM 23 CA ALA B 2 10.488 -13.501 7.283 0.029 +ATOM 24 CB ALA B 2 11.046 -13.946 7.498 0.026 +ATOM 25 CA ALA B 3 9.084 -15.483 4.343 0.008 +ATOM 26 CB ALA B 3 8.347 -15.290 4.426 0.057 +ATOM 27 CA ALA B 4 11.745 -16.563 1.859 0.030 +ATOM 28 CB ALA B 4 11.919 -17.240 1.799 0.010 +ATOM 29 CA ALA B 5 11.153 -13.716 -0.578 0.004 +ATOM 30 CB ALA B 5 10.742 -13.467 -0.026 0.013 +ATOM 31 CA ALA B 6 13.362 -10.705 0.186 0.040 +ATOM 32 CB ALA B 6 13.304 -10.108 -0.268 0.037 +ATOM 33 CA ALA B 7 13.437 -9.990 3.836 0.047 +ATOM 34 CB ALA B 7 13.000 -10.463 4.313 0.158 +ATOM 35 CA ALA B 8 15.653 -7.313 5.430 0.009 +ATOM 36 CB ALA B 8 15.526 -6.572 5.489 0.003 +ATOM 37 CA ALA B 9 15.850 -6.887 9.277 0.026 +ATOM 38 CB ALA B 9 16.323 -7.430 9.336 0.068 +ATOM 39 CA ALA B 10 17.985 -4.077 10.842 0.000 +ATOM 40 CB ALA B 10 17.302 -3.721 10.650 0.194 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 137.77 ENERGY -1.99679E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.411 0.275 0.334 0.081 +ATOM 3 CA ALA A 2 5.302 -3.534 0.000 0.032 +ATOM 4 CB ALA A 2 5.865 -3.613 -0.448 0.024 +ATOM 5 CA ALA A 3 7.199 -2.756 3.173 0.015 +ATOM 6 CB ALA A 3 7.677 -2.151 3.033 0.005 +ATOM 7 CA ALA A 4 3.951 -2.246 5.007 0.006 +ATOM 8 CB ALA A 4 3.782 -1.900 4.376 0.018 +ATOM 9 CA ALA A 5 2.824 -5.658 3.775 0.050 +ATOM 10 CB ALA A 5 2.530 -6.011 3.181 0.097 +ATOM 11 CA ALA A 6 6.232 -6.989 4.852 0.010 +ATOM 12 CB ALA A 6 6.862 -6.753 4.616 0.008 +ATOM 13 CA ALA A 7 5.488 -5.440 8.192 0.041 +ATOM 14 CB ALA A 7 5.524 -4.714 8.014 0.040 +ATOM 15 CA ALA A 8 2.267 -7.421 8.398 0.006 +ATOM 16 CB ALA A 8 1.581 -7.155 8.357 0.006 +ATOM 17 CA ALA A 9 4.106 -10.586 7.383 0.019 +ATOM 18 CB ALA A 9 4.737 -10.502 7.033 0.055 +ATOM 19 CA ALA A 10 5.339 -11.240 10.963 0.024 +ATOM 20 CB ALA A 10 5.960 -11.765 10.982 0.043 +TER +ATOM 21 CA ALA B 1 10.221 -12.232 11.835 0.076 +ATOM 22 CB ALA B 1 9.810 -12.803 12.145 0.109 +ATOM 23 CA ALA B 2 11.470 -12.617 8.308 0.038 +ATOM 24 CB ALA B 2 12.116 -12.308 8.191 0.039 +ATOM 25 CA ALA B 3 10.084 -14.820 5.599 0.011 +ATOM 26 CB ALA B 3 9.460 -14.523 5.550 0.004 +ATOM 27 CA ALA B 4 11.786 -16.039 2.430 0.020 +ATOM 28 CB ALA B 4 11.558 -16.559 2.023 0.080 +ATOM 29 CA ALA B 5 11.276 -13.048 0.170 0.001 +ATOM 30 CB ALA B 5 10.922 -12.716 0.722 0.020 +ATOM 31 CA ALA B 6 14.423 -11.306 1.542 0.020 +ATOM 32 CB ALA B 6 14.673 -11.074 0.861 0.033 +ATOM 33 CA ALA B 7 14.693 -8.778 4.357 0.011 +ATOM 34 CB ALA B 7 14.643 -9.072 5.098 0.121 +ATOM 35 CA ALA B 8 17.066 -6.164 5.762 0.003 +ATOM 36 CB ALA B 8 17.027 -5.419 5.843 0.133 +ATOM 37 CA ALA B 9 16.409 -5.898 9.488 0.075 +ATOM 38 CB ALA B 9 15.651 -6.176 9.566 0.048 +ATOM 39 CA ALA B 10 18.210 -4.793 12.682 0.000 +ATOM 40 CB ALA B 10 17.870 -4.166 12.896 0.091 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 147.21 ENERGY -1.28825E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.299 0.246 0.538 0.010 +ATOM 3 CA ALA A 2 5.631 -3.359 0.000 0.005 +ATOM 4 CB ALA A 2 5.983 -3.759 -0.492 0.033 +ATOM 5 CA ALA A 3 8.197 -2.069 2.517 0.005 +ATOM 6 CB ALA A 3 8.512 -1.353 2.484 0.072 +ATOM 7 CA ALA A 4 5.500 -2.195 5.197 0.012 +ATOM 8 CB ALA A 4 4.856 -1.930 5.409 0.006 +ATOM 9 CA ALA A 5 4.001 -5.338 3.635 0.011 +ATOM 10 CB ALA A 5 3.937 -5.426 2.860 0.005 +ATOM 11 CA ALA A 6 7.292 -7.073 4.236 0.012 +ATOM 12 CB ALA A 6 8.008 -7.009 4.270 0.042 +ATOM 13 CA ALA A 7 7.021 -5.985 7.801 0.012 +ATOM 14 CB ALA A 7 7.434 -5.345 7.869 0.006 +ATOM 15 CA ALA A 8 3.439 -7.312 8.009 0.008 +ATOM 16 CB ALA A 8 2.919 -6.883 7.665 0.071 +ATOM 17 CA ALA A 9 4.399 -10.395 6.106 0.041 +ATOM 18 CB ALA A 9 4.801 -10.385 5.503 0.006 +ATOM 19 CA ALA A 10 5.184 -12.100 9.387 0.032 +ATOM 20 CB ALA A 10 5.446 -12.655 9.807 0.020 +TER +ATOM 21 CA ALA B 1 11.858 -12.760 10.733 0.008 +ATOM 22 CB ALA B 1 11.697 -13.352 11.243 0.030 +ATOM 23 CA ALA B 2 12.436 -12.101 7.093 0.093 +ATOM 24 CB ALA B 2 13.026 -12.486 7.406 0.003 +ATOM 25 CA ALA B 3 11.169 -14.319 4.289 0.095 +ATOM 26 CB ALA B 3 10.755 -13.741 4.252 0.048 +ATOM 27 CA ALA B 4 12.850 -15.341 0.992 0.015 +ATOM 28 CB ALA B 4 12.773 -15.828 0.472 0.045 +ATOM 29 CA ALA B 5 12.189 -11.727 0.130 0.030 +ATOM 30 CB ALA B 5 11.647 -11.226 0.312 0.077 +ATOM 31 CA ALA B 6 15.651 -10.397 0.837 0.024 +ATOM 32 CB ALA B 6 15.837 -9.755 0.358 0.006 +ATOM 33 CA ALA B 7 15.189 -9.113 4.368 0.031 +ATOM 34 CB ALA B 7 14.959 -9.352 5.006 0.023 +ATOM 35 CA ALA B 8 18.161 -7.271 5.829 0.011 +ATOM 36 CB ALA B 8 18.706 -6.745 5.841 0.184 +ATOM 37 CA ALA B 9 16.489 -5.858 8.929 0.084 +ATOM 38 CB ALA B 9 15.882 -6.012 8.512 0.039 +ATOM 39 CA ALA B 10 19.214 -7.179 11.201 0.000 +ATOM 40 CB ALA B 10 19.153 -6.575 11.604 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 157.21 ENERGY -1.51205E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.303 0.256 0.466 0.017 +ATOM 3 CA ALA A 2 5.794 -3.262 0.000 0.010 +ATOM 4 CB ALA A 2 6.175 -3.573 -0.574 0.015 +ATOM 5 CA ALA A 3 8.505 -1.722 2.136 0.006 +ATOM 6 CB ALA A 3 8.956 -1.210 1.919 0.069 +ATOM 7 CA ALA A 4 6.135 -1.024 5.079 0.020 +ATOM 8 CB ALA A 4 5.528 -0.706 5.324 0.024 +ATOM 9 CA ALA A 5 4.285 -4.292 4.419 0.018 +ATOM 10 CB ALA A 5 3.966 -4.361 3.774 0.013 +ATOM 11 CA ALA A 6 7.492 -6.111 5.128 0.031 +ATOM 12 CB ALA A 6 8.001 -5.614 4.751 0.017 +ATOM 13 CA ALA A 7 7.941 -4.210 8.361 0.013 +ATOM 14 CB ALA A 7 8.507 -3.767 8.452 0.022 +ATOM 15 CA ALA A 8 4.245 -4.559 9.031 0.012 +ATOM 16 CB ALA A 8 3.550 -4.305 8.933 0.015 +ATOM 17 CA ALA A 9 4.251 -8.263 8.202 0.007 +ATOM 18 CB ALA A 9 4.524 -8.485 7.496 0.054 +ATOM 19 CA ALA A 10 5.640 -9.064 11.656 0.025 +ATOM 20 CB ALA A 10 5.998 -9.582 12.036 0.007 +TER +ATOM 21 CA ALA B 1 11.968 -9.648 13.960 0.028 +ATOM 22 CB ALA B 1 11.619 -10.012 14.573 0.010 +ATOM 23 CA ALA B 2 13.401 -10.700 10.599 0.017 +ATOM 24 CB ALA B 2 14.146 -10.715 10.760 0.019 +ATOM 25 CA ALA B 3 11.356 -12.441 7.929 0.010 +ATOM 26 CB ALA B 3 10.612 -12.223 8.213 0.144 +ATOM 27 CA ALA B 4 13.243 -13.560 4.747 0.031 +ATOM 28 CB ALA B 4 13.353 -14.266 4.874 0.138 +ATOM 29 CA ALA B 5 12.607 -11.221 1.728 0.064 +ATOM 30 CB ALA B 5 12.432 -10.495 1.577 0.023 +ATOM 31 CA ALA B 6 15.266 -8.636 2.731 0.003 +ATOM 32 CB ALA B 6 15.878 -8.464 2.267 0.026 +ATOM 33 CA ALA B 7 14.897 -6.411 5.774 0.056 +ATOM 34 CB ALA B 7 14.281 -6.731 5.962 0.009 +ATOM 35 CA ALA B 8 18.318 -6.107 7.454 0.015 +ATOM 36 CB ALA B 8 18.607 -6.064 6.808 0.087 +ATOM 37 CA ALA B 9 19.279 -3.004 9.502 0.053 +ATOM 38 CB ALA B 9 18.725 -2.648 9.255 0.264 +ATOM 39 CA ALA B 10 18.563 -4.632 12.889 0.000 +ATOM 40 CB ALA B 10 18.085 -4.390 13.463 0.081 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 167.11 ENERGY -1.29920E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 3.881 0.263 0.688 0.031 +ATOM 3 CA ALA A 2 4.430 -3.758 0.000 0.011 +ATOM 4 CB ALA A 2 4.575 -4.183 -0.592 0.008 +ATOM 5 CA ALA A 3 7.377 -3.413 2.333 0.007 +ATOM 6 CB ALA A 3 8.035 -3.142 2.157 0.000 +ATOM 7 CA ALA A 4 5.118 -2.184 5.040 0.005 +ATOM 8 CB ALA A 4 5.127 -1.510 4.863 0.009 +ATOM 9 CA ALA A 5 2.767 -5.040 4.365 0.003 +ATOM 10 CB ALA A 5 2.227 -4.978 3.855 0.012 +ATOM 11 CA ALA A 6 5.562 -7.512 4.431 0.037 +ATOM 12 CB ALA A 6 5.977 -7.704 3.884 0.076 +ATOM 13 CA ALA A 7 6.792 -5.599 7.448 0.006 +ATOM 14 CB ALA A 7 7.105 -4.953 7.433 0.008 +ATOM 15 CA ALA A 8 3.284 -5.696 8.934 0.003 +ATOM 16 CB ALA A 8 2.588 -5.604 8.653 0.027 +ATOM 17 CA ALA A 9 3.408 -9.421 8.556 0.017 +ATOM 18 CB ALA A 9 3.741 -9.754 8.009 0.021 +ATOM 19 CA ALA A 10 6.062 -9.714 11.275 0.021 +ATOM 20 CB ALA A 10 6.552 -10.277 11.248 0.110 +TER +ATOM 21 CA ALA B 1 9.805 -10.928 13.657 0.013 +ATOM 22 CB ALA B 1 9.400 -11.435 14.021 0.010 +ATOM 23 CA ALA B 2 12.336 -12.132 11.013 0.020 +ATOM 24 CB ALA B 2 12.811 -11.925 11.508 0.014 +ATOM 25 CA ALA B 3 10.596 -13.161 7.799 0.014 +ATOM 26 CB ALA B 3 10.113 -12.555 7.848 0.006 +ATOM 27 CA ALA B 4 12.343 -13.778 4.432 0.006 +ATOM 28 CB ALA B 4 12.541 -14.478 4.695 0.014 +ATOM 29 CA ALA B 5 10.777 -11.243 1.975 0.028 +ATOM 30 CB ALA B 5 10.680 -10.553 1.736 0.029 +ATOM 31 CA ALA B 6 13.844 -9.355 3.222 0.066 +ATOM 32 CB ALA B 6 14.439 -9.123 2.853 0.037 +ATOM 33 CA ALA B 7 14.106 -6.385 5.572 0.037 +ATOM 34 CB ALA B 7 13.591 -5.933 5.807 0.047 +ATOM 35 CA ALA B 8 17.696 -6.424 6.743 0.038 +ATOM 36 CB ALA B 8 18.051 -6.449 6.075 0.164 +ATOM 37 CA ALA B 9 18.087 -4.429 9.907 0.060 +ATOM 38 CB ALA B 9 17.968 -3.720 10.048 0.100 +ATOM 39 CA ALA B 10 17.424 -7.342 12.326 0.000 +ATOM 40 CB ALA B 10 16.823 -6.903 12.654 0.032 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 174.26 ENERGY -2.18272E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.007 -0.002 0.713 0.089 +ATOM 3 CA ALA A 2 3.858 -3.805 0.000 0.023 +ATOM 4 CB ALA A 2 3.997 -4.238 -0.588 0.010 +ATOM 5 CA ALA A 3 6.937 -3.737 2.218 0.007 +ATOM 6 CB ALA A 3 7.656 -3.509 2.116 0.010 +ATOM 7 CA ALA A 4 4.903 -2.281 5.110 0.020 +ATOM 8 CB ALA A 4 4.407 -1.690 5.029 0.034 +ATOM 9 CA ALA A 5 2.081 -4.781 4.404 0.008 +ATOM 10 CB ALA A 5 1.778 -4.840 3.732 0.014 +ATOM 11 CA ALA A 6 4.584 -7.663 4.849 0.030 +ATOM 12 CB ALA A 6 5.263 -7.655 4.491 0.014 +ATOM 13 CA ALA A 7 6.404 -5.661 7.515 0.001 +ATOM 14 CB ALA A 7 6.739 -5.174 7.041 0.011 +ATOM 15 CA ALA A 8 3.194 -5.553 9.576 0.003 +ATOM 16 CB ALA A 8 2.505 -5.292 9.420 0.040 +ATOM 17 CA ALA A 9 3.068 -9.337 9.583 0.020 +ATOM 18 CB ALA A 9 3.159 -9.681 8.976 0.023 +ATOM 19 CA ALA A 10 6.581 -9.560 11.035 0.006 +ATOM 20 CB ALA A 10 7.335 -9.761 11.074 0.088 +TER +ATOM 21 CA ALA B 1 9.331 -10.155 14.262 0.021 +ATOM 22 CB ALA B 1 8.926 -10.700 14.558 0.049 +ATOM 23 CA ALA B 2 11.558 -11.669 11.596 0.006 +ATOM 24 CB ALA B 2 12.189 -12.064 11.581 0.052 +ATOM 25 CA ALA B 3 9.825 -12.602 8.417 0.052 +ATOM 26 CB ALA B 3 9.450 -11.922 8.359 0.047 +ATOM 27 CA ALA B 4 11.534 -13.838 5.281 0.018 +ATOM 28 CB ALA B 4 11.490 -14.279 4.712 0.012 +ATOM 29 CA ALA B 5 10.560 -10.763 3.271 0.132 +ATOM 30 CB ALA B 5 9.874 -10.816 3.560 0.133 +ATOM 31 CA ALA B 6 13.603 -8.453 3.133 0.010 +ATOM 32 CB ALA B 6 13.668 -7.746 2.819 0.034 +ATOM 33 CA ALA B 7 14.468 -6.044 5.939 0.007 +ATOM 34 CB ALA B 7 14.063 -5.894 6.605 0.081 +ATOM 35 CA ALA B 8 17.981 -5.401 7.296 0.040 +ATOM 36 CB ALA B 8 18.494 -5.018 6.969 0.346 +ATOM 37 CA ALA B 9 16.686 -4.307 10.709 0.024 +ATOM 38 CB ALA B 9 15.934 -4.207 10.671 0.173 +ATOM 39 CA ALA B 10 17.602 -7.837 11.838 0.000 +ATOM 40 CB ALA B 10 17.389 -8.454 11.496 0.074 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 181.96 ENERGY -1.26143E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.309 -0.125 0.560 0.113 +ATOM 3 CA ALA A 2 3.952 -3.759 0.000 0.052 +ATOM 4 CB ALA A 2 3.846 -4.209 -0.557 0.126 +ATOM 5 CA ALA A 3 7.174 -3.632 1.996 0.011 +ATOM 6 CB ALA A 3 7.820 -3.446 1.777 0.038 +ATOM 7 CA ALA A 4 5.290 -2.310 4.961 0.007 +ATOM 8 CB ALA A 4 5.160 -1.598 4.964 0.027 +ATOM 9 CA ALA A 5 2.591 -4.989 4.636 0.010 +ATOM 10 CB ALA A 5 2.171 -5.144 4.085 0.004 +ATOM 11 CA ALA A 6 5.303 -7.593 4.482 0.008 +ATOM 12 CB ALA A 6 5.879 -7.702 3.944 0.022 +ATOM 13 CA ALA A 7 7.117 -6.102 7.420 0.010 +ATOM 14 CB ALA A 7 7.155 -5.460 7.743 0.014 +ATOM 15 CA ALA A 8 3.819 -5.424 9.160 0.062 +ATOM 16 CB ALA A 8 3.205 -5.085 8.843 0.041 +ATOM 17 CA ALA A 9 3.246 -9.178 9.311 0.019 +ATOM 18 CB ALA A 9 3.274 -9.783 8.950 0.021 +ATOM 19 CA ALA A 10 6.636 -9.692 10.937 0.015 +ATOM 20 CB ALA A 10 6.973 -9.736 10.290 0.021 +TER +ATOM 21 CA ALA B 1 10.124 -11.577 14.409 0.031 +ATOM 22 CB ALA B 1 9.973 -12.270 14.717 0.049 +ATOM 23 CA ALA B 2 11.880 -11.649 11.012 0.041 +ATOM 24 CB ALA B 2 12.650 -11.520 10.928 0.069 +ATOM 25 CA ALA B 3 10.521 -12.826 7.712 0.002 +ATOM 26 CB ALA B 3 9.814 -12.697 7.762 0.034 +ATOM 27 CA ALA B 4 11.394 -13.404 4.064 0.003 +ATOM 28 CB ALA B 4 10.802 -13.882 4.101 0.040 +ATOM 29 CA ALA B 5 11.035 -9.775 3.352 0.009 +ATOM 30 CB ALA B 5 10.763 -9.416 3.888 0.044 +ATOM 31 CA ALA B 6 13.936 -7.577 2.668 0.027 +ATOM 32 CB ALA B 6 13.856 -6.998 2.235 0.059 +ATOM 33 CA ALA B 7 15.638 -7.082 6.084 0.043 +ATOM 34 CB ALA B 7 15.850 -7.553 6.626 0.024 +ATOM 35 CA ALA B 8 17.194 -3.920 7.563 0.065 +ATOM 36 CB ALA B 8 16.732 -3.417 7.557 0.011 +ATOM 37 CA ALA B 9 17.470 -5.493 10.967 0.042 +ATOM 38 CB ALA B 9 16.947 -5.772 11.325 0.022 +ATOM 39 CA ALA B 10 18.495 -9.065 10.378 0.000 +ATOM 40 CB ALA B 10 17.900 -9.426 10.115 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 191.67 ENERGY -1.68958E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.104 +ATOM 2 CB ALA A 1 4.236 0.065 0.598 0.011 +ATOM 3 CA ALA A 2 4.080 -3.843 0.000 0.017 +ATOM 4 CB ALA A 2 4.042 -4.287 -0.570 0.008 +ATOM 5 CA ALA A 3 7.502 -3.836 1.798 0.012 +ATOM 6 CB ALA A 3 8.073 -3.401 1.633 0.007 +ATOM 7 CA ALA A 4 5.952 -3.069 5.180 0.003 +ATOM 8 CB ALA A 4 6.002 -2.414 5.576 0.102 +ATOM 9 CA ALA A 5 3.098 -5.418 4.340 0.005 +ATOM 10 CB ALA A 5 2.609 -4.846 4.177 0.005 +ATOM 11 CA ALA A 6 5.579 -8.101 3.486 0.011 +ATOM 12 CB ALA A 6 6.095 -8.038 2.935 0.025 +ATOM 13 CA ALA A 7 7.357 -7.455 6.741 0.005 +ATOM 14 CB ALA A 7 7.732 -6.814 6.759 0.057 +ATOM 15 CA ALA A 8 4.145 -7.685 8.580 0.005 +ATOM 16 CB ALA A 8 3.506 -7.224 8.565 0.032 +ATOM 17 CA ALA A 9 3.332 -10.879 6.714 0.008 +ATOM 18 CB ALA A 9 3.915 -10.744 6.220 0.026 +ATOM 19 CA ALA A 10 6.083 -12.567 8.703 0.012 +ATOM 20 CB ALA A 10 6.619 -12.422 8.198 0.045 +TER +ATOM 21 CA ALA B 1 10.186 -13.891 10.624 0.004 +ATOM 22 CB ALA B 1 9.520 -14.341 10.654 0.053 +ATOM 23 CA ALA B 2 11.818 -13.651 7.202 0.008 +ATOM 24 CB ALA B 2 12.346 -14.193 7.024 0.055 +ATOM 25 CA ALA B 3 9.719 -14.252 4.119 0.009 +ATOM 26 CB ALA B 3 9.063 -13.851 4.007 0.053 +ATOM 27 CA ALA B 4 11.265 -13.804 0.713 0.018 +ATOM 28 CB ALA B 4 11.042 -14.358 0.076 0.016 +ATOM 29 CA ALA B 5 10.773 -10.024 0.897 0.002 +ATOM 30 CB ALA B 5 10.212 -9.733 1.075 0.051 +ATOM 31 CA ALA B 6 13.822 -7.829 1.844 0.068 +ATOM 32 CB ALA B 6 13.374 -7.608 1.205 0.039 +ATOM 33 CA ALA B 7 15.240 -7.380 5.347 0.081 +ATOM 34 CB ALA B 7 15.127 -7.867 5.977 0.049 +ATOM 35 CA ALA B 8 17.944 -5.312 6.889 0.004 +ATOM 36 CB ALA B 8 18.056 -4.616 7.192 0.083 +ATOM 37 CA ALA B 9 17.337 -7.123 10.186 0.016 +ATOM 38 CB ALA B 9 16.642 -6.900 10.219 0.191 +ATOM 39 CA ALA B 10 19.685 -9.884 8.960 0.000 +ATOM 40 CB ALA B 10 19.754 -10.610 8.750 0.185 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 200.32 ENERGY -2.47164E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.302 0.186 0.569 0.019 +ATOM 3 CA ALA A 2 4.435 -3.780 0.000 0.005 +ATOM 4 CB ALA A 2 4.470 -4.231 -0.567 0.045 +ATOM 5 CA ALA A 3 7.853 -3.314 1.550 0.011 +ATOM 6 CB ALA A 3 8.247 -2.737 1.356 0.064 +ATOM 7 CA ALA A 4 6.220 -1.888 4.627 0.008 +ATOM 8 CB ALA A 4 5.667 -1.415 4.582 0.035 +ATOM 9 CA ALA A 5 3.523 -4.532 4.446 0.014 +ATOM 10 CB ALA A 5 3.088 -4.401 3.916 0.031 +ATOM 11 CA ALA A 6 6.256 -7.185 4.251 0.007 +ATOM 12 CB ALA A 6 6.805 -7.194 3.746 0.007 +ATOM 13 CA ALA A 7 7.928 -5.791 7.349 0.008 +ATOM 14 CB ALA A 7 8.414 -5.409 6.862 0.029 +ATOM 15 CA ALA A 8 4.619 -5.731 9.184 0.023 +ATOM 16 CB ALA A 8 4.031 -5.291 8.998 0.011 +ATOM 17 CA ALA A 9 3.521 -9.097 7.777 0.018 +ATOM 18 CB ALA A 9 3.737 -9.034 7.061 0.053 +ATOM 19 CA ALA A 10 5.781 -11.141 9.961 0.014 +ATOM 20 CB ALA A 10 6.376 -11.302 9.594 0.028 +TER +ATOM 21 CA ALA B 1 10.647 -12.331 11.416 0.005 +ATOM 22 CB ALA B 1 10.006 -12.588 11.792 0.001 +ATOM 23 CA ALA B 2 11.336 -11.980 7.746 0.020 +ATOM 24 CB ALA B 2 12.116 -11.911 7.426 0.013 +ATOM 25 CA ALA B 3 9.653 -13.133 4.550 0.016 +ATOM 26 CB ALA B 3 8.960 -12.952 4.704 0.007 +ATOM 27 CA ALA B 4 11.227 -13.085 1.070 0.050 +ATOM 28 CB ALA B 4 11.216 -13.184 0.375 0.024 +ATOM 29 CA ALA B 5 11.157 -9.272 0.974 0.045 +ATOM 30 CB ALA B 5 10.487 -9.131 1.111 0.012 +ATOM 31 CA ALA B 6 14.134 -7.763 2.699 0.028 +ATOM 32 CB ALA B 6 14.332 -7.571 2.000 0.018 +ATOM 33 CA ALA B 7 14.023 -6.280 6.190 0.082 +ATOM 34 CB ALA B 7 13.957 -6.635 6.875 0.021 +ATOM 35 CA ALA B 8 17.290 -4.483 6.597 0.031 +ATOM 36 CB ALA B 8 17.774 -4.083 6.379 0.188 +ATOM 37 CA ALA B 9 17.746 -5.097 10.327 0.071 +ATOM 38 CB ALA B 9 17.339 -5.663 10.636 0.057 +ATOM 39 CA ALA B 10 21.489 -5.624 9.949 0.000 +ATOM 40 CB ALA B 10 21.868 -6.286 9.810 0.271 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 210.32 ENERGY -2.55644E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.337 0.420 0.310 0.069 +ATOM 3 CA ALA A 2 4.442 -3.742 0.000 0.006 +ATOM 4 CB ALA A 2 4.549 -4.147 -0.623 0.039 +ATOM 5 CA ALA A 3 7.905 -3.160 1.362 0.003 +ATOM 6 CB ALA A 3 8.499 -2.967 0.962 0.031 +ATOM 7 CA ALA A 4 6.399 -1.241 4.241 0.012 +ATOM 8 CB ALA A 4 6.192 -0.569 4.180 0.039 +ATOM 9 CA ALA A 5 3.555 -3.794 4.479 0.014 +ATOM 10 CB ALA A 5 3.048 -4.280 4.350 0.010 +ATOM 11 CA ALA A 6 6.125 -6.513 4.593 0.029 +ATOM 12 CB ALA A 6 6.592 -6.668 4.046 0.057 +ATOM 13 CA ALA A 7 7.806 -4.728 7.451 0.017 +ATOM 14 CB ALA A 7 8.101 -4.099 7.140 0.098 +ATOM 15 CA ALA A 8 4.449 -3.819 8.919 0.030 +ATOM 16 CB ALA A 8 4.056 -3.224 8.696 0.001 +ATOM 17 CA ALA A 9 3.383 -7.449 8.830 0.002 +ATOM 18 CB ALA A 9 3.463 -7.666 8.101 0.040 +ATOM 19 CA ALA A 10 6.243 -8.269 11.293 0.006 +ATOM 20 CB ALA A 10 6.262 -8.942 10.937 0.025 +TER +ATOM 21 CA ALA B 1 10.636 -9.855 11.753 0.027 +ATOM 22 CB ALA B 1 10.353 -10.374 12.266 0.051 +ATOM 23 CA ALA B 2 11.477 -10.177 8.016 0.008 +ATOM 24 CB ALA B 2 12.142 -10.457 7.696 0.116 +ATOM 25 CA ALA B 3 9.078 -11.523 5.461 0.015 +ATOM 26 CB ALA B 3 8.537 -11.058 5.273 0.053 +ATOM 27 CA ALA B 4 10.692 -12.618 2.144 0.042 +ATOM 28 CB ALA B 4 10.580 -13.154 1.584 0.144 +ATOM 29 CA ALA B 5 10.845 -8.985 0.926 0.012 +ATOM 30 CB ALA B 5 10.079 -9.009 1.134 0.004 +ATOM 31 CA ALA B 6 13.613 -7.277 2.846 0.074 +ATOM 32 CB ALA B 6 13.806 -6.958 2.223 0.079 +ATOM 33 CA ALA B 7 13.856 -5.748 6.327 0.004 +ATOM 34 CB ALA B 7 13.440 -6.314 6.560 0.038 +ATOM 35 CA ALA B 8 16.922 -4.468 8.180 0.029 +ATOM 36 CB ALA B 8 17.481 -4.652 7.865 0.147 +ATOM 37 CA ALA B 9 18.252 -1.518 10.223 0.033 +ATOM 38 CB ALA B 9 18.368 -1.152 10.881 0.155 +ATOM 39 CA ALA B 10 21.884 -2.192 9.464 0.000 +ATOM 40 CB ALA B 10 21.780 -2.773 8.982 0.108 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 220.32 ENERGY -1.60943E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.206 0.100 0.657 0.027 +ATOM 3 CA ALA A 2 3.693 -3.772 0.000 0.003 +ATOM 4 CB ALA A 2 3.521 -4.290 -0.522 0.018 +ATOM 5 CA ALA A 3 7.138 -3.950 1.754 0.006 +ATOM 6 CB ALA A 3 7.732 -3.845 1.349 0.048 +ATOM 7 CA ALA A 4 5.803 -2.379 4.910 0.014 +ATOM 8 CB ALA A 4 5.556 -1.691 4.825 0.038 +ATOM 9 CA ALA A 5 2.815 -4.762 4.802 0.020 +ATOM 10 CB ALA A 5 2.340 -4.530 4.292 0.038 +ATOM 11 CA ALA A 6 5.195 -7.643 4.328 0.015 +ATOM 12 CB ALA A 6 5.371 -7.868 3.618 0.001 +ATOM 13 CA ALA A 7 7.190 -6.711 7.375 0.004 +ATOM 14 CB ALA A 7 7.329 -6.074 7.177 0.043 +ATOM 15 CA ALA A 8 4.073 -5.817 9.354 0.019 +ATOM 16 CB ALA A 8 3.823 -5.223 9.141 0.039 +ATOM 17 CA ALA A 9 2.524 -9.274 8.720 0.007 +ATOM 18 CB ALA A 9 2.602 -8.992 8.045 0.006 +ATOM 19 CA ALA A 10 5.167 -10.821 10.960 0.018 +ATOM 20 CB ALA A 10 5.759 -11.297 10.983 0.003 +TER +ATOM 21 CA ALA B 1 10.323 -12.435 10.268 0.034 +ATOM 22 CB ALA B 1 10.293 -13.084 10.653 0.040 +ATOM 23 CA ALA B 2 10.430 -11.146 6.727 0.006 +ATOM 24 CB ALA B 2 11.000 -11.019 6.194 0.082 +ATOM 25 CA ALA B 3 8.004 -12.130 3.941 0.013 +ATOM 26 CB ALA B 3 7.334 -12.068 4.012 0.005 +ATOM 27 CA ALA B 4 9.478 -11.724 0.450 0.018 +ATOM 28 CB ALA B 4 8.829 -11.857 0.160 0.134 +ATOM 29 CA ALA B 5 9.820 -8.066 1.011 0.003 +ATOM 30 CB ALA B 5 9.495 -7.597 1.487 0.008 +ATOM 31 CA ALA B 6 13.210 -8.435 2.759 0.006 +ATOM 32 CB ALA B 6 13.566 -7.828 2.584 0.017 +ATOM 33 CA ALA B 7 12.849 -6.834 6.195 0.024 +ATOM 34 CB ALA B 7 12.200 -6.899 6.477 0.008 +ATOM 35 CA ALA B 8 16.292 -6.759 7.788 0.057 +ATOM 36 CB ALA B 8 16.767 -7.262 7.613 0.082 +ATOM 37 CA ALA B 9 17.087 -3.254 8.633 0.082 +ATOM 38 CB ALA B 9 16.608 -2.648 8.562 0.106 +ATOM 39 CA ALA B 10 19.761 -2.465 11.122 0.000 +ATOM 40 CB ALA B 10 20.293 -2.915 10.660 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 227.60 ENERGY -1.92620E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 4.282 0.184 0.587 0.024 +ATOM 3 CA ALA A 2 4.131 -3.743 0.000 0.014 +ATOM 4 CB ALA A 2 3.921 -4.189 -0.577 0.034 +ATOM 5 CA ALA A 3 7.716 -3.529 1.307 0.002 +ATOM 6 CB ALA A 3 8.254 -3.204 0.971 0.015 +ATOM 7 CA ALA A 4 6.469 -1.582 4.371 0.010 +ATOM 8 CB ALA A 4 6.314 -0.893 4.497 0.021 +ATOM 9 CA ALA A 5 3.381 -3.763 4.586 0.017 +ATOM 10 CB ALA A 5 2.905 -4.260 4.814 0.044 +ATOM 11 CA ALA A 6 5.381 -7.048 4.434 0.016 +ATOM 12 CB ALA A 6 5.849 -7.207 3.933 0.018 +ATOM 13 CA ALA A 7 7.866 -5.751 6.958 0.007 +ATOM 14 CB ALA A 7 7.947 -5.122 6.490 0.026 +ATOM 15 CA ALA A 8 4.862 -4.939 9.139 0.055 +ATOM 16 CB ALA A 8 4.624 -4.298 9.373 0.033 +ATOM 17 CA ALA A 9 3.589 -8.540 8.501 0.012 +ATOM 18 CB ALA A 9 4.010 -8.662 7.915 0.019 +ATOM 19 CA ALA A 10 5.827 -9.897 11.269 0.006 +ATOM 20 CB ALA A 10 6.252 -10.529 11.194 0.036 +TER +ATOM 21 CA ALA B 1 10.200 -10.821 10.541 0.003 +ATOM 22 CB ALA B 1 10.157 -11.506 10.878 0.043 +ATOM 23 CA ALA B 2 10.421 -10.327 6.783 0.020 +ATOM 24 CB ALA B 2 11.117 -10.570 6.993 0.044 +ATOM 25 CA ALA B 3 7.979 -11.077 4.063 0.061 +ATOM 26 CB ALA B 3 7.537 -10.867 4.625 0.088 +ATOM 27 CA ALA B 4 9.721 -10.898 0.695 0.013 +ATOM 28 CB ALA B 4 9.349 -10.975 0.054 0.087 +ATOM 29 CA ALA B 5 10.308 -7.184 1.071 0.077 +ATOM 30 CB ALA B 5 9.966 -6.908 1.660 0.059 +ATOM 31 CA ALA B 6 13.690 -6.959 2.776 0.040 +ATOM 32 CB ALA B 6 14.229 -6.454 2.628 0.038 +ATOM 33 CA ALA B 7 13.370 -5.637 6.312 0.086 +ATOM 34 CB ALA B 7 12.779 -5.776 6.796 0.048 +ATOM 35 CA ALA B 8 16.957 -6.032 7.389 0.008 +ATOM 36 CB ALA B 8 17.107 -6.471 6.820 0.028 +ATOM 37 CA ALA B 9 17.366 -2.287 7.645 0.103 +ATOM 38 CB ALA B 9 16.750 -2.266 7.872 0.010 +ATOM 39 CA ALA B 10 19.404 -1.011 10.622 0.000 +ATOM 40 CB ALA B 10 20.227 -1.097 10.744 0.183 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 237.60 ENERGY -1.82756E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.214 0.227 0.553 0.047 +ATOM 3 CA ALA A 2 3.881 -3.832 0.000 0.031 +ATOM 4 CB ALA A 2 4.165 -4.339 -0.427 0.026 +ATOM 5 CA ALA A 3 7.723 -3.790 0.473 0.013 +ATOM 6 CB ALA A 3 8.211 -3.466 0.026 0.021 +ATOM 7 CA ALA A 4 7.176 -2.504 4.006 0.002 +ATOM 8 CB ALA A 4 6.658 -2.147 4.353 0.044 +ATOM 9 CA ALA A 5 4.451 -5.114 4.500 0.005 +ATOM 10 CB ALA A 5 3.856 -5.402 4.150 0.005 +ATOM 11 CA ALA A 6 6.659 -7.640 2.676 0.007 +ATOM 12 CB ALA A 6 7.110 -7.742 2.112 0.059 +ATOM 13 CA ALA A 7 9.168 -7.297 5.539 0.020 +ATOM 14 CB ALA A 7 9.659 -6.888 5.329 0.003 +ATOM 15 CA ALA A 8 6.320 -7.511 8.054 0.002 +ATOM 16 CB ALA A 8 5.767 -7.073 7.886 0.023 +ATOM 17 CA ALA A 9 4.726 -10.632 6.536 0.009 +ATOM 18 CB ALA A 9 5.204 -10.876 6.005 0.003 +ATOM 19 CA ALA A 10 5.905 -12.906 9.374 0.042 +ATOM 20 CB ALA A 10 6.338 -13.487 9.115 0.059 +TER +ATOM 21 CA ALA B 1 10.656 -13.274 8.755 0.000 +ATOM 22 CB ALA B 1 10.548 -14.015 8.643 0.070 +ATOM 23 CA ALA B 2 10.721 -12.024 5.187 0.005 +ATOM 24 CB ALA B 2 11.341 -11.853 4.904 0.032 +ATOM 25 CA ALA B 3 8.838 -12.384 1.938 0.010 +ATOM 26 CB ALA B 3 8.153 -12.113 2.134 0.075 +ATOM 27 CA ALA B 4 10.836 -11.630 -1.180 0.013 +ATOM 28 CB ALA B 4 10.838 -11.445 -1.903 0.160 +ATOM 29 CA ALA B 5 11.045 -7.928 -0.400 0.037 +ATOM 30 CB ALA B 5 10.889 -7.593 0.204 0.078 +ATOM 31 CA ALA B 6 13.959 -6.544 1.557 0.031 +ATOM 32 CB ALA B 6 14.299 -5.874 1.590 0.082 +ATOM 33 CA ALA B 7 13.858 -7.884 5.094 0.011 +ATOM 34 CB ALA B 7 13.946 -8.534 5.545 0.016 +ATOM 35 CA ALA B 8 17.365 -6.525 5.627 0.029 +ATOM 36 CB ALA B 8 17.822 -6.670 5.027 0.076 +ATOM 37 CA ALA B 9 18.085 -3.962 8.431 0.160 +ATOM 38 CB ALA B 9 17.476 -4.011 8.572 0.105 +ATOM 39 CA ALA B 10 21.879 -4.085 9.142 0.000 +ATOM 40 CB ALA B 10 22.496 -3.765 8.858 0.103 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 247.60 ENERGY -2.02263E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.234 0.109 0.560 0.065 +ATOM 3 CA ALA A 2 3.880 -3.742 0.000 0.001 +ATOM 4 CB ALA A 2 3.232 -3.855 -0.329 0.034 +ATOM 5 CA ALA A 3 7.632 -3.877 -0.148 0.025 +ATOM 6 CB ALA A 3 8.087 -3.298 -0.387 0.041 +ATOM 7 CA ALA A 4 7.985 -3.836 3.609 0.014 +ATOM 8 CB ALA A 4 8.263 -3.580 4.253 0.014 +ATOM 9 CA ALA A 5 4.671 -5.633 4.090 0.007 +ATOM 10 CB ALA A 5 4.088 -5.200 3.931 0.004 +ATOM 11 CA ALA A 6 6.076 -8.624 2.242 0.009 +ATOM 12 CB ALA A 6 6.494 -8.408 1.651 0.043 +ATOM 13 CA ALA A 7 9.297 -8.315 4.215 0.012 +ATOM 14 CB ALA A 7 9.744 -7.802 3.993 0.053 +ATOM 15 CA ALA A 8 7.281 -9.156 7.290 0.009 +ATOM 16 CB ALA A 8 6.681 -8.773 7.474 0.058 +ATOM 17 CA ALA A 9 5.875 -12.244 5.579 0.019 +ATOM 18 CB ALA A 9 6.205 -12.578 4.915 0.070 +ATOM 19 CA ALA A 10 6.541 -14.312 8.673 0.006 +ATOM 20 CB ALA A 10 6.403 -14.986 8.779 0.023 +TER +ATOM 21 CA ALA B 1 11.053 -15.357 7.474 0.016 +ATOM 22 CB ALA B 1 10.441 -15.784 7.155 0.028 +ATOM 23 CA ALA B 2 12.088 -13.552 4.297 0.017 +ATOM 24 CB ALA B 2 12.747 -13.777 4.104 0.062 +ATOM 25 CA ALA B 3 10.321 -13.000 0.934 0.008 +ATOM 26 CB ALA B 3 9.885 -12.597 1.355 0.111 +ATOM 27 CA ALA B 4 11.664 -12.200 -2.506 0.010 +ATOM 28 CB ALA B 4 11.949 -12.182 -3.196 0.093 +ATOM 29 CA ALA B 5 11.179 -8.476 -1.798 0.026 +ATOM 30 CB ALA B 5 10.699 -8.119 -1.365 0.047 +ATOM 31 CA ALA B 6 13.928 -7.642 0.663 0.052 +ATOM 32 CB ALA B 6 13.856 -6.924 0.458 0.012 +ATOM 33 CA ALA B 7 15.366 -7.571 4.152 0.089 +ATOM 34 CB ALA B 7 14.937 -7.938 4.553 0.075 +ATOM 35 CA ALA B 8 18.927 -6.565 4.857 0.018 +ATOM 36 CB ALA B 8 18.872 -5.777 4.618 0.060 +ATOM 37 CA ALA B 9 20.032 -6.275 8.483 0.012 +ATOM 38 CB ALA B 9 20.113 -6.930 8.193 0.106 +ATOM 39 CA ALA B 10 23.138 -4.175 9.094 0.000 +ATOM 40 CB ALA B 10 23.108 -3.509 9.102 0.144 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 257.44 ENERGY -1.65721E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.037 +ATOM 2 CB ALA A 1 4.242 0.165 0.519 0.067 +ATOM 3 CA ALA A 2 3.920 -3.812 0.000 0.016 +ATOM 4 CB ALA A 2 3.433 -3.897 -0.568 0.068 +ATOM 5 CA ALA A 3 7.629 -3.685 -0.639 0.002 +ATOM 6 CB ALA A 3 8.014 -3.072 -0.846 0.005 +ATOM 7 CA ALA A 4 8.437 -4.192 3.037 0.019 +ATOM 8 CB ALA A 4 8.294 -3.645 3.543 0.038 +ATOM 9 CA ALA A 5 5.242 -6.250 3.422 0.005 +ATOM 10 CB ALA A 5 4.557 -6.107 3.554 0.030 +ATOM 11 CA ALA A 6 6.733 -8.425 0.681 0.006 +ATOM 12 CB ALA A 6 6.639 -7.914 0.122 0.013 +ATOM 13 CA ALA A 7 10.023 -8.594 2.580 0.002 +ATOM 14 CB ALA A 7 10.443 -8.063 2.934 0.011 +ATOM 15 CA ALA A 8 8.287 -9.573 5.830 0.044 +ATOM 16 CB ALA A 8 7.824 -9.020 5.911 0.060 +ATOM 17 CA ALA A 9 7.054 -12.808 4.297 0.009 +ATOM 18 CB ALA A 9 7.492 -13.254 3.877 0.022 +ATOM 19 CA ALA A 10 7.272 -14.815 7.531 0.001 +ATOM 20 CB ALA A 10 7.532 -15.416 7.761 0.075 +TER +ATOM 21 CA ALA B 1 12.072 -16.161 6.031 0.007 +ATOM 22 CB ALA B 1 11.485 -16.371 5.782 0.056 +ATOM 23 CA ALA B 2 13.421 -14.520 2.939 0.013 +ATOM 24 CB ALA B 2 14.123 -14.726 2.888 0.057 +ATOM 25 CA ALA B 3 10.901 -13.255 0.418 0.033 +ATOM 26 CB ALA B 3 10.791 -12.866 0.986 0.093 +ATOM 27 CA ALA B 4 11.816 -12.095 -3.057 0.014 +ATOM 28 CB ALA B 4 11.417 -12.134 -3.690 0.070 +ATOM 29 CA ALA B 5 12.274 -8.465 -1.837 0.017 +ATOM 30 CB ALA B 5 12.217 -8.139 -1.148 0.033 +ATOM 31 CA ALA B 6 15.515 -6.633 -1.468 0.033 +ATOM 32 CB ALA B 6 15.459 -5.958 -1.828 0.069 +ATOM 33 CA ALA B 7 16.656 -6.626 2.159 0.003 +ATOM 34 CB ALA B 7 16.863 -7.306 1.941 0.106 +ATOM 35 CA ALA B 8 19.427 -4.989 4.230 0.042 +ATOM 36 CB ALA B 8 19.121 -4.296 4.417 0.028 +ATOM 37 CA ALA B 9 21.191 -6.363 7.226 0.020 +ATOM 38 CB ALA B 9 20.533 -6.580 7.176 0.037 +ATOM 39 CA ALA B 10 24.640 -6.124 8.837 0.000 +ATOM 40 CB ALA B 10 24.888 -6.344 9.486 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 267.44 ENERGY -1.29138E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.157 0.219 0.615 0.027 +ATOM 3 CA ALA A 2 4.233 -3.763 0.000 0.008 +ATOM 4 CB ALA A 2 4.260 -4.414 -0.398 0.061 +ATOM 5 CA ALA A 3 7.902 -3.691 -0.703 0.003 +ATOM 6 CB ALA A 3 8.309 -3.166 -1.021 0.033 +ATOM 7 CA ALA A 4 8.518 -3.594 3.079 0.007 +ATOM 8 CB ALA A 4 8.120 -2.985 3.112 0.062 +ATOM 9 CA ALA A 5 5.950 -6.405 3.420 0.001 +ATOM 10 CB ALA A 5 5.324 -6.711 3.083 0.008 +ATOM 11 CA ALA A 6 8.206 -8.527 1.164 0.004 +ATOM 12 CB ALA A 6 7.836 -8.335 0.537 0.054 +ATOM 13 CA ALA A 7 11.198 -7.664 3.297 0.004 +ATOM 14 CB ALA A 7 11.578 -7.050 3.057 0.023 +ATOM 15 CA ALA A 8 9.325 -8.827 6.378 0.011 +ATOM 16 CB ALA A 8 8.798 -8.259 6.219 0.029 +ATOM 17 CA ALA A 9 7.962 -11.942 4.460 0.017 +ATOM 18 CB ALA A 9 8.407 -11.931 3.836 0.029 +ATOM 19 CA ALA A 10 8.849 -14.223 7.333 0.026 +ATOM 20 CB ALA A 10 8.971 -14.586 7.988 0.002 +TER +ATOM 21 CA ALA B 1 13.119 -15.990 7.224 0.007 +ATOM 22 CB ALA B 1 12.663 -16.585 7.041 0.058 +ATOM 23 CA ALA B 2 14.074 -14.093 4.154 0.012 +ATOM 24 CB ALA B 2 14.594 -14.603 3.947 0.059 +ATOM 25 CA ALA B 3 12.462 -12.591 1.007 0.018 +ATOM 26 CB ALA B 3 12.231 -12.009 1.344 0.041 +ATOM 27 CA ALA B 4 13.233 -11.765 -2.687 0.035 +ATOM 28 CB ALA B 4 12.713 -12.057 -3.239 0.126 +ATOM 29 CA ALA B 5 13.695 -8.004 -1.957 0.008 +ATOM 30 CB ALA B 5 13.039 -7.922 -1.567 0.071 +ATOM 31 CA ALA B 6 16.861 -6.018 -1.278 0.059 +ATOM 32 CB ALA B 6 17.380 -5.534 -1.624 0.010 +ATOM 33 CA ALA B 7 19.043 -5.770 1.825 0.036 +ATOM 34 CB ALA B 7 19.054 -6.435 2.178 0.069 +ATOM 35 CA ALA B 8 21.972 -3.552 2.824 0.057 +ATOM 36 CB ALA B 8 22.183 -2.865 2.706 0.058 +ATOM 37 CA ALA B 9 21.201 -4.900 6.368 0.058 +ATOM 38 CB ALA B 9 20.703 -5.379 6.082 0.011 +ATOM 39 CA ALA B 10 24.561 -5.409 8.201 0.000 +ATOM 40 CB ALA B 10 24.870 -5.808 8.717 0.126 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 277.44 ENERGY -1.49143E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.290 0.409 0.394 0.014 +ATOM 3 CA ALA A 2 4.110 -3.809 0.000 0.018 +ATOM 4 CB ALA A 2 3.883 -4.202 -0.589 0.070 +ATOM 5 CA ALA A 3 7.850 -3.450 -0.457 0.035 +ATOM 6 CB ALA A 3 8.118 -2.972 -0.997 0.020 +ATOM 7 CA ALA A 4 7.963 -1.386 2.751 0.033 +ATOM 8 CB ALA A 4 7.642 -0.745 2.821 0.025 +ATOM 9 CA ALA A 5 5.890 -4.079 4.518 0.005 +ATOM 10 CB ALA A 5 5.233 -4.424 4.298 0.008 +ATOM 11 CA ALA A 6 8.265 -6.829 3.350 0.020 +ATOM 12 CB ALA A 6 8.278 -7.066 2.701 0.016 +ATOM 13 CA ALA A 7 11.287 -4.685 4.307 0.034 +ATOM 14 CB ALA A 7 11.180 -4.114 3.850 0.051 +ATOM 15 CA ALA A 8 9.868 -4.673 7.787 0.011 +ATOM 16 CB ALA A 8 9.214 -4.338 7.991 0.026 +ATOM 17 CA ALA A 9 8.474 -8.168 7.274 0.012 +ATOM 18 CB ALA A 9 8.935 -8.679 7.038 0.010 +ATOM 19 CA ALA A 10 8.677 -8.661 11.044 0.064 +ATOM 20 CB ALA A 10 8.677 -9.430 11.104 0.105 +TER +ATOM 21 CA ALA B 1 13.840 -10.422 10.919 0.044 +ATOM 22 CB ALA B 1 13.311 -11.052 11.010 0.023 +ATOM 23 CA ALA B 2 15.296 -10.989 7.404 0.010 +ATOM 24 CB ALA B 2 15.900 -11.332 7.130 0.008 +ATOM 25 CA ALA B 3 13.000 -10.200 4.553 0.016 +ATOM 26 CB ALA B 3 12.442 -9.805 4.288 0.025 +ATOM 27 CA ALA B 4 14.708 -10.577 1.155 0.002 +ATOM 28 CB ALA B 4 15.045 -10.677 0.508 0.029 +ATOM 29 CA ALA B 5 14.004 -6.932 0.267 0.045 +ATOM 30 CB ALA B 5 13.421 -6.822 0.621 0.062 +ATOM 31 CA ALA B 6 17.642 -6.265 -0.839 0.003 +ATOM 32 CB ALA B 6 18.034 -5.783 -1.264 0.026 +ATOM 33 CA ALA B 7 19.214 -4.134 1.860 0.043 +ATOM 34 CB ALA B 7 19.057 -4.508 2.443 0.120 +ATOM 35 CA ALA B 8 22.749 -2.780 2.502 0.011 +ATOM 36 CB ALA B 8 23.046 -2.702 1.903 0.009 +ATOM 37 CA ALA B 9 21.731 -0.237 5.058 0.005 +ATOM 38 CB ALA B 9 21.111 0.144 5.129 0.075 +ATOM 39 CA ALA B 10 25.004 -1.181 6.836 0.000 +ATOM 40 CB ALA B 10 25.466 -1.442 7.329 0.180 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 287.44 ENERGY -1.35330E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.213 0.210 0.563 0.005 +ATOM 3 CA ALA A 2 3.982 -3.798 0.000 0.023 +ATOM 4 CB ALA A 2 3.712 -3.981 -0.660 0.003 +ATOM 5 CA ALA A 3 7.664 -3.473 -1.020 0.006 +ATOM 6 CB ALA A 3 8.116 -3.144 -1.621 0.012 +ATOM 7 CA ALA A 4 8.553 -2.519 2.554 0.015 +ATOM 8 CB ALA A 4 8.170 -1.878 2.652 0.057 +ATOM 9 CA ALA A 5 6.382 -5.396 3.686 0.004 +ATOM 10 CB ALA A 5 5.669 -5.382 3.667 0.057 +ATOM 11 CA ALA A 6 8.050 -7.672 1.161 0.004 +ATOM 12 CB ALA A 6 8.199 -7.470 0.469 0.005 +ATOM 13 CA ALA A 7 11.426 -6.985 2.691 0.022 +ATOM 14 CB ALA A 7 11.838 -6.574 2.210 0.021 +ATOM 15 CA ALA A 8 9.778 -6.876 6.091 0.013 +ATOM 16 CB ALA A 8 9.356 -6.675 6.648 0.025 +ATOM 17 CA ALA A 9 8.622 -10.521 5.746 0.030 +ATOM 18 CB ALA A 9 8.686 -10.753 5.026 0.096 +ATOM 19 CA ALA A 10 9.843 -11.403 9.211 0.018 +ATOM 20 CB ALA A 10 10.245 -11.723 9.763 0.093 +TER +ATOM 21 CA ALA B 1 13.019 -13.525 7.415 0.008 +ATOM 22 CB ALA B 1 12.355 -13.869 7.575 0.074 +ATOM 23 CA ALA B 2 15.020 -13.381 4.061 0.034 +ATOM 24 CB ALA B 2 15.266 -14.005 3.745 0.019 +ATOM 25 CA ALA B 3 13.401 -11.491 1.126 0.016 +ATOM 26 CB ALA B 3 13.080 -10.856 1.165 0.105 +ATOM 27 CA ALA B 4 14.510 -11.206 -2.509 0.044 +ATOM 28 CB ALA B 4 14.031 -11.146 -3.050 0.041 +ATOM 29 CA ALA B 5 14.189 -7.483 -2.163 0.064 +ATOM 30 CB ALA B 5 13.478 -7.486 -2.003 0.032 +ATOM 31 CA ALA B 6 17.150 -5.302 -1.690 0.011 +ATOM 32 CB ALA B 6 17.565 -4.638 -1.699 0.039 +ATOM 33 CA ALA B 7 19.586 -4.883 1.227 0.060 +ATOM 34 CB ALA B 7 20.055 -5.512 1.413 0.023 +ATOM 35 CA ALA B 8 22.559 -2.692 2.013 0.019 +ATOM 36 CB ALA B 8 22.877 -2.127 1.570 0.076 +ATOM 37 CA ALA B 9 22.789 -3.457 5.741 0.019 +ATOM 38 CB ALA B 9 22.804 -4.198 5.718 0.137 +ATOM 39 CA ALA B 10 25.464 -1.205 7.269 0.000 +ATOM 40 CB ALA B 10 25.882 -1.218 7.856 0.183 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 297.44 ENERGY -1.68597E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.322 0.060 0.495 0.011 +ATOM 3 CA ALA A 2 3.624 -3.760 0.000 0.011 +ATOM 4 CB ALA A 2 3.012 -4.125 -0.133 0.025 +ATOM 5 CA ALA A 3 7.059 -4.148 -1.504 0.037 +ATOM 6 CB ALA A 3 7.226 -3.686 -2.028 0.004 +ATOM 7 CA ALA A 4 8.655 -2.905 1.680 0.015 +ATOM 8 CB ALA A 4 9.122 -2.358 2.000 0.034 +ATOM 9 CA ALA A 5 6.061 -4.746 3.728 0.016 +ATOM 10 CB ALA A 5 5.343 -4.657 3.540 0.015 +ATOM 11 CA ALA A 6 7.093 -7.940 1.980 0.018 +ATOM 12 CB ALA A 6 6.943 -7.715 1.343 0.029 +ATOM 13 CA ALA A 7 10.647 -7.446 3.108 0.006 +ATOM 14 CB ALA A 7 10.871 -6.935 2.626 0.083 +ATOM 15 CA ALA A 8 9.473 -6.330 6.529 0.009 +ATOM 16 CB ALA A 8 8.840 -5.995 6.724 0.011 +ATOM 17 CA ALA A 9 8.320 -9.861 7.115 0.050 +ATOM 18 CB ALA A 9 8.447 -10.399 6.627 0.037 +ATOM 19 CA ALA A 10 10.444 -10.083 10.241 0.005 +ATOM 20 CB ALA A 10 10.815 -10.666 10.597 0.025 +TER +ATOM 21 CA ALA B 1 12.966 -13.373 7.303 0.026 +ATOM 22 CB ALA B 1 12.330 -13.697 7.558 0.006 +ATOM 23 CA ALA B 2 14.953 -13.625 4.099 0.046 +ATOM 24 CB ALA B 2 15.549 -14.089 4.101 0.032 +ATOM 25 CA ALA B 3 12.944 -12.209 1.098 0.047 +ATOM 26 CB ALA B 3 12.652 -11.840 1.723 0.063 +ATOM 27 CA ALA B 4 13.307 -11.664 -2.603 0.027 +ATOM 28 CB ALA B 4 13.063 -11.970 -3.207 0.089 +ATOM 29 CA ALA B 5 14.414 -8.052 -2.108 0.014 +ATOM 30 CB ALA B 5 14.014 -7.896 -1.579 0.007 +ATOM 31 CA ALA B 6 17.553 -5.953 -1.771 0.016 +ATOM 32 CB ALA B 6 17.438 -5.596 -2.440 0.258 +ATOM 33 CA ALA B 7 18.273 -5.317 1.887 0.010 +ATOM 34 CB ALA B 7 18.150 -5.893 2.357 0.080 +ATOM 35 CA ALA B 8 20.357 -2.770 3.739 0.012 +ATOM 36 CB ALA B 8 19.942 -2.357 4.220 0.120 +ATOM 37 CA ALA B 9 23.842 -2.757 5.504 0.029 +ATOM 38 CB ALA B 9 24.128 -3.296 5.775 0.126 +ATOM 39 CA ALA B 10 26.506 -0.098 5.752 0.000 +ATOM 40 CB ALA B 10 27.191 -0.420 5.913 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 307.44 ENERGY -1.61440E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.428 0.098 0.400 0.071 +ATOM 3 CA ALA A 2 3.865 -3.832 0.000 0.021 +ATOM 4 CB ALA A 2 3.369 -4.278 -0.420 0.015 +ATOM 5 CA ALA A 3 7.229 -3.861 -1.729 0.016 +ATOM 6 CB ALA A 3 7.290 -3.234 -2.123 0.019 +ATOM 7 CA ALA A 4 9.052 -3.423 1.551 0.005 +ATOM 8 CB ALA A 4 9.234 -2.926 2.111 0.036 +ATOM 9 CA ALA A 5 6.624 -5.733 3.313 0.003 +ATOM 10 CB ALA A 5 6.092 -5.298 3.319 0.011 +ATOM 11 CA ALA A 6 7.131 -8.302 0.578 0.010 +ATOM 12 CB ALA A 6 6.840 -8.362 -0.064 0.048 +ATOM 13 CA ALA A 7 10.889 -8.381 1.022 0.023 +ATOM 14 CB ALA A 7 11.472 -8.138 0.669 0.045 +ATOM 15 CA ALA A 8 10.535 -8.525 4.825 0.014 +ATOM 16 CB ALA A 8 10.154 -8.082 5.236 0.142 +ATOM 17 CA ALA A 9 8.608 -11.791 4.691 0.009 +ATOM 18 CB ALA A 9 8.493 -11.770 3.976 0.052 +ATOM 19 CA ALA A 10 11.662 -13.606 6.143 0.017 +ATOM 20 CB ALA A 10 12.141 -14.079 5.810 0.074 +TER +ATOM 21 CA ALA B 1 13.641 -15.254 2.147 0.005 +ATOM 22 CB ALA B 1 12.941 -15.580 2.034 0.005 +ATOM 23 CA ALA B 2 14.683 -12.609 -0.334 0.020 +ATOM 24 CB ALA B 2 15.225 -13.110 -0.531 0.028 +ATOM 25 CA ALA B 3 12.695 -11.903 -3.453 0.022 +ATOM 26 CB ALA B 3 12.234 -11.989 -2.856 0.030 +ATOM 27 CA ALA B 4 15.064 -10.110 -5.882 0.014 +ATOM 28 CB ALA B 4 15.108 -9.905 -6.623 0.048 +ATOM 29 CA ALA B 5 15.092 -6.917 -3.775 0.006 +ATOM 30 CB ALA B 5 14.488 -7.019 -3.296 0.098 +ATOM 31 CA ALA B 6 17.595 -6.590 -0.892 0.068 +ATOM 32 CB ALA B 6 17.844 -6.078 -1.311 0.005 +ATOM 33 CA ALA B 7 17.963 -6.487 2.797 0.101 +ATOM 34 CB ALA B 7 18.174 -7.171 3.098 0.058 +ATOM 35 CA ALA B 8 20.726 -3.970 3.805 0.030 +ATOM 36 CB ALA B 8 20.660 -3.438 4.269 0.056 +ATOM 37 CA ALA B 9 24.473 -4.622 3.348 0.033 +ATOM 38 CB ALA B 9 24.499 -4.567 2.598 0.072 +ATOM 39 CA ALA B 10 26.221 -2.170 5.554 0.000 +ATOM 40 CB ALA B 10 26.572 -2.649 5.975 0.081 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 314.60 ENERGY -1.31064E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.000 +ATOM 2 CB ALA A 1 3.802 0.409 0.618 0.064 +ATOM 3 CA ALA A 2 3.668 -3.806 0.000 0.020 +ATOM 4 CB ALA A 2 3.118 -4.255 -0.274 0.025 +ATOM 5 CA ALA A 3 6.544 -3.911 -2.421 0.024 +ATOM 6 CB ALA A 3 6.764 -3.382 -2.851 0.002 +ATOM 7 CA ALA A 4 8.885 -4.442 0.495 0.011 +ATOM 8 CB ALA A 4 9.221 -3.860 0.846 0.178 +ATOM 9 CA ALA A 5 6.818 -7.474 1.339 0.027 +ATOM 10 CB ALA A 5 6.090 -7.507 1.508 0.024 +ATOM 11 CA ALA A 6 7.140 -8.311 -2.390 0.028 +ATOM 12 CB ALA A 6 6.587 -8.067 -2.828 0.088 +ATOM 13 CA ALA A 7 10.921 -7.888 -1.963 0.027 +ATOM 14 CB ALA A 7 11.204 -7.171 -2.013 0.027 +ATOM 15 CA ALA A 8 10.543 -9.937 1.261 0.022 +ATOM 16 CB ALA A 8 10.261 -9.615 1.879 0.016 +ATOM 17 CA ALA A 9 8.393 -12.550 -0.569 0.015 +ATOM 18 CB ALA A 9 8.015 -12.392 -1.225 0.042 +ATOM 19 CA ALA A 10 11.493 -14.434 -1.697 0.002 +ATOM 20 CB ALA A 10 12.203 -14.544 -1.704 0.059 +TER +ATOM 21 CA ALA B 1 13.725 -14.378 -5.195 0.042 +ATOM 22 CB ALA B 1 13.184 -14.702 -5.509 0.061 +ATOM 23 CA ALA B 2 14.041 -10.620 -5.947 0.020 +ATOM 24 CB ALA B 2 14.602 -10.128 -6.066 0.022 +ATOM 25 CA ALA B 3 12.389 -8.617 -8.670 0.006 +ATOM 26 CB ALA B 3 12.148 -8.110 -9.190 0.047 +ATOM 27 CA ALA B 4 15.369 -6.133 -8.688 0.009 +ATOM 28 CB ALA B 4 15.346 -5.416 -8.931 0.047 +ATOM 29 CA ALA B 5 14.897 -5.116 -5.071 0.008 +ATOM 30 CB ALA B 5 14.130 -5.246 -4.947 0.029 +ATOM 31 CA ALA B 6 17.674 -5.374 -2.494 0.109 +ATOM 32 CB ALA B 6 17.765 -4.917 -2.024 0.041 +ATOM 33 CA ALA B 7 17.124 -7.737 0.443 0.027 +ATOM 34 CB ALA B 7 16.749 -8.336 0.254 0.036 +ATOM 35 CA ALA B 8 20.281 -6.703 2.277 0.024 +ATOM 36 CB ALA B 8 20.263 -7.090 2.853 0.029 +ATOM 37 CA ALA B 9 23.770 -5.424 1.733 0.002 +ATOM 38 CB ALA B 9 23.921 -4.814 1.356 0.115 +ATOM 39 CA ALA B 10 26.887 -4.828 3.885 0.000 +ATOM 40 CB ALA B 10 27.579 -5.000 4.257 0.065 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 324.60 ENERGY -1.33017E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.216 0.297 0.546 0.012 +ATOM 3 CA ALA A 2 3.856 -3.799 0.000 0.032 +ATOM 4 CB ALA A 2 3.274 -4.183 -0.225 0.015 +ATOM 5 CA ALA A 3 6.724 -3.689 -2.562 0.039 +ATOM 6 CB ALA A 3 6.623 -3.255 -3.115 0.093 +ATOM 7 CA ALA A 4 9.291 -4.586 -0.003 0.019 +ATOM 8 CB ALA A 4 9.498 -4.188 0.529 0.039 +ATOM 9 CA ALA A 5 7.109 -7.512 1.197 0.005 +ATOM 10 CB ALA A 5 6.385 -7.396 1.420 0.037 +ATOM 11 CA ALA A 6 7.244 -9.195 -2.201 0.009 +ATOM 12 CB ALA A 6 6.705 -8.836 -2.573 0.075 +ATOM 13 CA ALA A 7 10.993 -8.688 -2.370 0.028 +ATOM 14 CB ALA A 7 11.232 -8.011 -2.441 0.012 +ATOM 15 CA ALA A 8 11.496 -10.058 1.145 0.018 +ATOM 16 CB ALA A 8 11.273 -9.749 1.761 0.016 +ATOM 17 CA ALA A 9 9.832 -13.321 0.196 0.051 +ATOM 18 CB ALA A 9 9.142 -13.355 0.392 0.076 +ATOM 19 CA ALA A 10 12.077 -13.637 -2.865 0.033 +ATOM 20 CB ALA A 10 12.590 -13.319 -3.305 0.018 +TER +ATOM 21 CA ALA B 1 13.970 -13.355 -6.978 0.004 +ATOM 22 CB ALA B 1 13.340 -13.544 -7.432 0.034 +ATOM 23 CA ALA B 2 14.584 -9.640 -6.878 0.054 +ATOM 24 CB ALA B 2 15.292 -9.458 -6.543 0.027 +ATOM 25 CA ALA B 3 14.062 -7.351 -9.822 0.069 +ATOM 26 CB ALA B 3 14.016 -6.624 -10.167 0.009 +ATOM 27 CA ALA B 4 16.258 -4.631 -8.318 0.015 +ATOM 28 CB ALA B 4 16.118 -3.939 -8.540 0.060 +ATOM 29 CA ALA B 5 15.033 -4.944 -4.819 0.014 +ATOM 30 CB ALA B 5 14.798 -5.589 -4.572 0.080 +ATOM 31 CA ALA B 6 17.128 -5.208 -1.565 0.010 +ATOM 32 CB ALA B 6 17.034 -4.766 -1.034 0.033 +ATOM 33 CA ALA B 7 18.405 -8.465 0.002 0.008 +ATOM 34 CB ALA B 7 18.792 -8.681 -0.606 0.068 +ATOM 35 CA ALA B 8 20.705 -8.043 2.941 0.023 +ATOM 36 CB ALA B 8 20.802 -8.600 3.307 0.012 +ATOM 37 CA ALA B 9 23.033 -5.957 0.750 0.027 +ATOM 38 CB ALA B 9 22.669 -5.444 0.286 0.131 +ATOM 39 CA ALA B 10 26.487 -4.818 2.042 0.000 +ATOM 40 CB ALA B 10 27.032 -4.613 2.361 0.049 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 334.60 ENERGY -1.52498E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.375 0.305 0.382 0.044 +ATOM 3 CA ALA A 2 3.909 -3.766 0.000 0.002 +ATOM 4 CB ALA A 2 3.484 -4.304 0.233 0.011 +ATOM 5 CA ALA A 3 6.177 -3.617 -3.016 0.006 +ATOM 6 CB ALA A 3 5.820 -3.175 -3.455 0.037 +ATOM 7 CA ALA A 4 9.232 -3.926 -0.843 0.001 +ATOM 8 CB ALA A 4 9.611 -3.385 -0.487 0.060 +ATOM 9 CA ALA A 5 7.365 -6.480 1.228 0.027 +ATOM 10 CB ALA A 5 6.921 -6.668 1.801 0.043 +ATOM 11 CA ALA A 6 6.751 -8.454 -1.896 0.023 +ATOM 12 CB ALA A 6 6.262 -8.143 -2.364 0.052 +ATOM 13 CA ALA A 7 10.338 -7.678 -2.947 0.003 +ATOM 14 CB ALA A 7 10.165 -7.010 -3.043 0.045 +ATOM 15 CA ALA A 8 11.506 -9.197 0.355 0.009 +ATOM 16 CB ALA A 8 11.206 -9.041 0.990 0.099 +ATOM 17 CA ALA A 9 10.164 -12.611 -0.713 0.044 +ATOM 18 CB ALA A 9 9.599 -12.898 -1.082 0.031 +ATOM 19 CA ALA A 10 11.958 -12.119 -4.085 0.007 +ATOM 20 CB ALA A 10 12.262 -11.440 -4.085 0.031 +TER +ATOM 21 CA ALA B 1 13.112 -10.128 -9.719 0.025 +ATOM 22 CB ALA B 1 12.446 -10.003 -9.819 0.083 +ATOM 23 CA ALA B 2 16.238 -8.149 -8.873 0.061 +ATOM 24 CB ALA B 2 16.876 -8.411 -8.779 0.086 +ATOM 25 CA ALA B 3 15.657 -4.487 -9.741 0.051 +ATOM 26 CB ALA B 3 15.228 -3.911 -9.536 0.061 +ATOM 27 CA ALA B 4 16.520 -2.190 -6.801 0.018 +ATOM 28 CB ALA B 4 16.589 -1.443 -6.826 0.050 +ATOM 29 CA ALA B 5 13.909 -3.470 -4.341 0.046 +ATOM 30 CB ALA B 5 13.338 -3.898 -4.312 0.034 +ATOM 31 CA ALA B 6 16.149 -5.150 -1.779 0.037 +ATOM 32 CB ALA B 6 15.764 -4.709 -1.347 0.024 +ATOM 33 CA ALA B 7 17.690 -8.502 -0.940 0.017 +ATOM 34 CB ALA B 7 17.645 -8.813 -1.614 0.057 +ATOM 35 CA ALA B 8 20.425 -7.105 1.334 0.018 +ATOM 36 CB ALA B 8 20.521 -7.744 1.668 0.222 +ATOM 37 CA ALA B 9 23.530 -5.684 -0.227 0.015 +ATOM 38 CB ALA B 9 23.121 -5.640 -0.886 0.055 +ATOM 39 CA ALA B 10 26.575 -3.882 1.182 0.000 +ATOM 40 CB ALA B 10 27.086 -3.627 1.596 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 344.60 ENERGY -1.69530E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.017 0.541 0.479 0.058 +ATOM 3 CA ALA A 2 4.089 -3.800 0.000 0.006 +ATOM 4 CB ALA A 2 3.621 -4.289 -0.212 0.046 +ATOM 5 CA ALA A 3 6.281 -3.583 -3.132 0.032 +ATOM 6 CB ALA A 3 6.325 -3.191 -3.712 0.084 +ATOM 7 CA ALA A 4 9.441 -2.971 -1.013 0.027 +ATOM 8 CB ALA A 4 9.531 -2.482 -0.467 0.020 +ATOM 9 CA ALA A 5 8.874 -6.252 0.813 0.008 +ATOM 10 CB ALA A 5 8.715 -6.624 1.417 0.016 +ATOM 11 CA ALA A 6 7.636 -7.908 -2.339 0.008 +ATOM 12 CB ALA A 6 7.002 -7.734 -2.593 0.024 +ATOM 13 CA ALA A 7 10.652 -6.781 -4.293 0.018 +ATOM 14 CB ALA A 7 11.230 -6.320 -4.290 0.044 +ATOM 15 CA ALA A 8 12.853 -8.410 -1.654 0.009 +ATOM 16 CB ALA A 8 12.498 -8.092 -1.083 0.025 +ATOM 17 CA ALA A 9 12.483 -11.786 -3.423 0.012 +ATOM 18 CB ALA A 9 11.976 -12.191 -3.713 0.084 +ATOM 19 CA ALA A 10 12.823 -10.128 -6.830 0.038 +ATOM 20 CB ALA A 10 12.858 -9.394 -6.827 0.042 +TER +ATOM 21 CA ALA B 1 15.439 -6.394 -11.018 0.085 +ATOM 22 CB ALA B 1 14.990 -6.616 -10.357 0.098 +ATOM 23 CA ALA B 2 18.723 -4.607 -10.644 0.030 +ATOM 24 CB ALA B 2 19.285 -4.790 -11.176 0.027 +ATOM 25 CA ALA B 3 17.149 -1.512 -9.039 0.022 +ATOM 26 CB ALA B 3 16.530 -1.254 -8.682 0.024 +ATOM 27 CA ALA B 4 17.556 -0.329 -5.457 0.016 +ATOM 28 CB ALA B 4 17.505 0.314 -5.040 0.056 +ATOM 29 CA ALA B 5 14.615 -2.402 -4.370 0.005 +ATOM 30 CB ALA B 5 14.142 -2.623 -4.941 0.092 +ATOM 31 CA ALA B 6 15.371 -4.708 -1.472 0.053 +ATOM 32 CB ALA B 6 14.881 -4.763 -0.951 0.103 +ATOM 33 CA ALA B 7 18.179 -7.196 -2.129 0.045 +ATOM 34 CB ALA B 7 18.731 -7.446 -2.662 0.056 +ATOM 35 CA ALA B 8 21.579 -6.218 -0.761 0.016 +ATOM 36 CB ALA B 8 21.675 -6.632 -0.155 0.067 +ATOM 37 CA ALA B 9 24.636 -4.991 -2.543 0.029 +ATOM 38 CB ALA B 9 24.060 -4.490 -2.758 0.030 +ATOM 39 CA ALA B 10 27.387 -4.472 0.126 0.000 +ATOM 40 CB ALA B 10 27.777 -5.011 0.385 0.101 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 353.13 ENERGY -1.92430E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.407 0.214 0.360 0.008 +ATOM 3 CA ALA A 2 3.891 -3.769 0.000 0.007 +ATOM 4 CB ALA A 2 3.309 -4.148 0.212 0.017 +ATOM 5 CA ALA A 3 5.199 -3.728 -3.570 0.002 +ATOM 6 CB ALA A 3 5.070 -3.220 -4.051 0.158 +ATOM 7 CA ALA A 4 8.609 -3.151 -2.088 0.002 +ATOM 8 CB ALA A 4 8.787 -2.555 -1.672 0.034 +ATOM 9 CA ALA A 5 8.119 -6.277 0.016 0.024 +ATOM 10 CB ALA A 5 7.665 -6.214 0.622 0.043 +ATOM 11 CA ALA A 6 7.685 -8.263 -3.173 0.029 +ATOM 12 CB ALA A 6 7.192 -8.066 -3.714 0.029 +ATOM 13 CA ALA A 7 10.466 -6.369 -4.859 0.007 +ATOM 14 CB ALA A 7 10.530 -5.656 -5.007 0.029 +ATOM 15 CA ALA A 8 13.031 -8.278 -2.825 0.010 +ATOM 16 CB ALA A 8 12.763 -8.409 -2.104 0.065 +ATOM 17 CA ALA A 9 13.017 -11.054 -5.393 0.017 +ATOM 18 CB ALA A 9 12.442 -11.440 -5.541 0.043 +ATOM 19 CA ALA A 10 13.026 -8.712 -8.344 0.027 +ATOM 20 CB ALA A 10 13.395 -8.021 -8.233 0.018 +TER +ATOM 21 CA ALA B 1 16.665 -5.553 -10.199 0.021 +ATOM 22 CB ALA B 1 16.703 -5.547 -9.430 0.096 +ATOM 23 CA ALA B 2 19.586 -3.292 -10.851 0.042 +ATOM 24 CB ALA B 2 19.819 -3.472 -11.552 0.034 +ATOM 25 CA ALA B 3 17.522 -0.486 -9.205 0.030 +ATOM 26 CB ALA B 3 16.966 -0.860 -9.496 0.008 +ATOM 27 CA ALA B 4 17.414 -0.430 -5.440 0.032 +ATOM 28 CB ALA B 4 17.157 0.038 -4.808 0.047 +ATOM 29 CA ALA B 5 14.428 -2.761 -5.018 0.024 +ATOM 30 CB ALA B 5 14.115 -3.211 -5.505 0.045 +ATOM 31 CA ALA B 6 15.176 -3.656 -1.373 0.011 +ATOM 32 CB ALA B 6 15.032 -3.876 -0.735 0.024 +ATOM 33 CA ALA B 7 18.394 -5.383 -2.438 0.016 +ATOM 34 CB ALA B 7 18.450 -5.387 -3.152 0.057 +ATOM 35 CA ALA B 8 21.834 -6.291 -1.384 0.014 +ATOM 36 CB ALA B 8 21.890 -6.943 -1.031 0.043 +ATOM 37 CA ALA B 9 24.455 -4.609 -3.560 0.126 +ATOM 38 CB ALA B 9 24.145 -3.891 -3.651 0.014 +ATOM 39 CA ALA B 10 28.189 -4.532 -2.811 0.000 +ATOM 40 CB ALA B 10 28.499 -3.885 -3.154 0.128 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 363.13 ENERGY -1.62701E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.126 0.413 0.519 0.042 +ATOM 3 CA ALA A 2 3.915 -3.825 0.000 0.005 +ATOM 4 CB ALA A 2 3.596 -4.463 0.243 0.036 +ATOM 5 CA ALA A 3 4.705 -3.934 -3.740 0.004 +ATOM 6 CB ALA A 3 4.793 -3.473 -4.336 0.002 +ATOM 7 CA ALA A 4 8.286 -3.104 -3.001 0.026 +ATOM 8 CB ALA A 4 8.888 -2.681 -2.959 0.018 +ATOM 9 CA ALA A 5 8.426 -5.806 -0.371 0.004 +ATOM 10 CB ALA A 5 7.925 -5.882 0.216 0.008 +ATOM 11 CA ALA A 6 7.962 -8.485 -2.997 0.008 +ATOM 12 CB ALA A 6 7.265 -8.758 -3.086 0.034 +ATOM 13 CA ALA A 7 10.281 -6.647 -5.342 0.020 +ATOM 14 CB ALA A 7 10.062 -5.943 -5.517 0.024 +ATOM 15 CA ALA A 8 13.246 -7.707 -3.251 0.002 +ATOM 16 CB ALA A 8 13.081 -8.006 -2.597 0.036 +ATOM 17 CA ALA A 9 13.327 -10.944 -5.164 0.009 +ATOM 18 CB ALA A 9 12.787 -11.430 -5.165 0.012 +ATOM 19 CA ALA A 10 13.794 -9.049 -8.423 0.033 +ATOM 20 CB ALA A 10 13.299 -8.608 -8.164 0.010 +TER +ATOM 21 CA ALA B 1 16.679 -6.273 -10.391 0.022 +ATOM 22 CB ALA B 1 16.194 -5.990 -9.941 0.042 +ATOM 23 CA ALA B 2 20.082 -4.507 -10.046 0.029 +ATOM 24 CB ALA B 2 20.642 -4.912 -10.330 0.104 +ATOM 25 CA ALA B 3 19.221 -0.802 -9.893 0.005 +ATOM 26 CB ALA B 3 18.501 -0.818 -9.898 0.064 +ATOM 27 CA ALA B 4 18.168 -1.323 -6.251 0.008 +ATOM 28 CB ALA B 4 18.599 -0.843 -6.085 0.047 +ATOM 29 CA ALA B 5 14.810 -2.718 -5.111 0.013 +ATOM 30 CB ALA B 5 14.470 -3.308 -5.534 0.110 +ATOM 31 CA ALA B 6 15.924 -3.385 -1.575 0.040 +ATOM 32 CB ALA B 6 15.631 -3.882 -1.170 0.005 +ATOM 33 CA ALA B 7 18.985 -5.676 -1.982 0.036 +ATOM 34 CB ALA B 7 18.725 -6.058 -2.603 0.130 +ATOM 35 CA ALA B 8 22.458 -4.391 -2.459 0.087 +ATOM 36 CB ALA B 8 22.745 -4.447 -1.802 0.094 +ATOM 37 CA ALA B 9 24.924 -4.496 -5.352 0.099 +ATOM 38 CB ALA B 9 24.713 -3.750 -5.560 0.109 +ATOM 39 CA ALA B 10 28.621 -3.794 -4.961 0.000 +ATOM 40 CB ALA B 10 28.386 -4.175 -4.301 0.072 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 373.13 ENERGY -2.15386E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.045 +ATOM 2 CB ALA A 1 4.162 0.327 0.542 0.010 +ATOM 3 CA ALA A 2 4.001 -3.752 0.000 0.006 +ATOM 4 CB ALA A 2 3.429 -4.212 0.055 0.020 +ATOM 5 CA ALA A 3 4.420 -3.883 -3.794 0.013 +ATOM 6 CB ALA A 3 3.970 -3.459 -4.219 0.012 +ATOM 7 CA ALA A 4 7.993 -2.449 -3.485 0.021 +ATOM 8 CB ALA A 4 8.114 -1.781 -3.087 0.007 +ATOM 9 CA ALA A 5 8.790 -5.090 -0.855 0.042 +ATOM 10 CB ALA A 5 8.705 -4.957 -0.142 0.048 +ATOM 11 CA ALA A 6 7.186 -7.703 -3.123 0.013 +ATOM 12 CB ALA A 6 6.471 -7.647 -3.171 0.095 +ATOM 13 CA ALA A 7 9.501 -6.605 -5.895 0.004 +ATOM 14 CB ALA A 7 9.229 -6.044 -6.161 0.004 +ATOM 15 CA ALA A 8 12.340 -6.708 -3.378 0.022 +ATOM 16 CB ALA A 8 12.195 -6.696 -2.685 0.023 +ATOM 17 CA ALA A 9 12.816 -10.424 -4.017 0.085 +ATOM 18 CB ALA A 9 12.423 -11.004 -3.854 0.089 +ATOM 19 CA ALA A 10 14.085 -9.557 -7.444 0.018 +ATOM 20 CB ALA A 10 14.001 -8.852 -7.425 0.008 +TER +ATOM 21 CA ALA B 1 17.500 -6.709 -10.095 0.003 +ATOM 22 CB ALA B 1 16.772 -6.509 -9.917 0.139 +ATOM 23 CA ALA B 2 20.509 -4.948 -8.509 0.004 +ATOM 24 CB ALA B 2 20.881 -5.431 -8.864 0.028 +ATOM 25 CA ALA B 3 19.316 -1.627 -9.787 0.083 +ATOM 26 CB ALA B 3 18.534 -1.340 -9.781 0.022 +ATOM 27 CA ALA B 4 18.767 -0.216 -6.335 0.006 +ATOM 28 CB ALA B 4 18.983 0.460 -6.503 0.007 +ATOM 29 CA ALA B 5 15.955 -2.797 -6.279 0.019 +ATOM 30 CB ALA B 5 16.184 -3.525 -6.037 0.091 +ATOM 31 CA ALA B 6 15.935 -2.683 -2.495 0.022 +ATOM 32 CB ALA B 6 15.357 -2.895 -2.177 0.077 +ATOM 33 CA ALA B 7 19.166 -4.679 -2.242 0.032 +ATOM 34 CB ALA B 7 18.923 -5.252 -2.564 0.025 +ATOM 35 CA ALA B 8 22.222 -2.941 -3.716 0.036 +ATOM 36 CB ALA B 8 22.530 -2.500 -3.208 0.059 +ATOM 37 CA ALA B 9 24.825 -4.694 -5.937 0.019 +ATOM 38 CB ALA B 9 24.914 -5.051 -6.601 0.037 +ATOM 39 CA ALA B 10 27.743 -2.355 -6.612 0.000 +ATOM 40 CB ALA B 10 28.304 -2.451 -7.131 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 381.99 ENERGY -2.09599E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.269 0.224 0.552 0.031 +ATOM 3 CA ALA A 2 3.921 -3.780 0.000 0.004 +ATOM 4 CB ALA A 2 3.480 -4.363 0.171 0.063 +ATOM 5 CA ALA A 3 4.966 -3.848 -3.608 0.012 +ATOM 6 CB ALA A 3 4.796 -3.315 -4.064 0.060 +ATOM 7 CA ALA A 4 8.459 -2.969 -2.470 0.014 +ATOM 8 CB ALA A 4 8.813 -2.446 -2.201 0.039 +ATOM 9 CA ALA A 5 8.499 -5.957 -0.097 0.008 +ATOM 10 CB ALA A 5 7.992 -6.070 0.371 0.025 +ATOM 11 CA ALA A 6 7.721 -8.281 -2.982 0.043 +ATOM 12 CB ALA A 6 6.974 -8.349 -2.910 0.010 +ATOM 13 CA ALA A 7 10.678 -6.928 -4.955 0.030 +ATOM 14 CB ALA A 7 10.683 -6.274 -5.277 0.052 +ATOM 15 CA ALA A 8 12.596 -6.804 -1.647 0.005 +ATOM 16 CB ALA A 8 12.569 -6.335 -1.075 0.005 +ATOM 17 CA ALA A 9 13.363 -10.540 -1.800 0.005 +ATOM 18 CB ALA A 9 12.993 -11.182 -1.621 0.002 +ATOM 19 CA ALA A 10 14.416 -10.286 -5.441 0.023 +ATOM 20 CB ALA A 10 14.524 -9.516 -5.629 0.089 +TER +ATOM 21 CA ALA B 1 17.088 -6.868 -9.468 0.025 +ATOM 22 CB ALA B 1 16.427 -6.527 -9.625 0.006 +ATOM 23 CA ALA B 2 20.435 -5.374 -8.463 0.011 +ATOM 24 CB ALA B 2 21.223 -5.551 -8.549 0.051 +ATOM 25 CA ALA B 3 19.591 -1.965 -9.743 0.011 +ATOM 26 CB ALA B 3 19.428 -1.856 -10.385 0.096 +ATOM 27 CA ALA B 4 18.469 -1.022 -6.198 0.005 +ATOM 28 CB ALA B 4 18.422 -0.808 -5.511 0.089 +ATOM 29 CA ALA B 5 15.154 -2.978 -5.882 0.008 +ATOM 30 CB ALA B 5 14.829 -3.595 -6.323 0.094 +ATOM 31 CA ALA B 6 16.082 -3.054 -2.165 0.033 +ATOM 32 CB ALA B 6 16.079 -3.465 -1.618 0.028 +ATOM 33 CA ALA B 7 19.037 -5.272 -3.176 0.013 +ATOM 34 CB ALA B 7 19.247 -5.529 -3.825 0.345 +ATOM 35 CA ALA B 8 22.716 -4.192 -3.383 0.010 +ATOM 36 CB ALA B 8 23.007 -3.715 -2.946 0.033 +ATOM 37 CA ALA B 9 25.218 -6.504 -5.077 0.010 +ATOM 38 CB ALA B 9 25.251 -6.514 -5.781 0.152 +ATOM 39 CA ALA B 10 27.686 -3.615 -5.406 0.000 +ATOM 40 CB ALA B 10 27.845 -2.982 -5.826 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 391.99 ENERGY -2.39005E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.182 0.181 0.564 0.032 +ATOM 3 CA ALA A 2 3.870 -3.747 0.000 0.010 +ATOM 4 CB ALA A 2 3.438 -4.290 -0.136 0.012 +ATOM 5 CA ALA A 3 5.714 -3.718 -3.312 0.006 +ATOM 6 CB ALA A 3 5.755 -3.337 -3.941 0.026 +ATOM 7 CA ALA A 4 8.822 -2.613 -1.448 0.003 +ATOM 8 CB ALA A 4 9.125 -1.993 -1.438 0.052 +ATOM 9 CA ALA A 5 8.452 -5.605 0.885 0.022 +ATOM 10 CB ALA A 5 7.849 -5.809 1.260 0.018 +ATOM 11 CA ALA A 6 8.808 -7.952 -2.076 0.011 +ATOM 12 CB ALA A 6 8.350 -8.014 -2.651 0.083 +ATOM 13 CA ALA A 7 11.817 -5.924 -3.252 0.031 +ATOM 14 CB ALA A 7 11.921 -5.285 -3.630 0.042 +ATOM 15 CA ALA A 8 13.154 -6.134 0.214 0.012 +ATOM 16 CB ALA A 8 12.821 -6.056 0.845 0.032 +ATOM 17 CA ALA A 9 13.197 -9.919 -0.074 0.002 +ATOM 18 CB ALA A 9 12.672 -10.419 -0.292 0.009 +ATOM 19 CA ALA A 10 14.708 -9.915 -3.593 0.013 +ATOM 20 CB ALA A 10 15.121 -9.293 -3.681 0.126 +TER +ATOM 21 CA ALA B 1 17.724 -7.930 -7.817 0.001 +ATOM 22 CB ALA B 1 17.247 -7.689 -7.408 0.041 +ATOM 23 CA ALA B 2 20.984 -6.058 -8.206 0.006 +ATOM 24 CB ALA B 2 21.235 -6.463 -8.810 0.013 +ATOM 25 CA ALA B 3 19.143 -2.822 -9.127 0.026 +ATOM 26 CB ALA B 3 18.989 -3.354 -9.685 0.075 +ATOM 27 CA ALA B 4 18.019 -0.125 -6.591 0.013 +ATOM 28 CB ALA B 4 17.475 0.314 -6.396 0.052 +ATOM 29 CA ALA B 5 15.021 -2.169 -5.401 0.014 +ATOM 30 CB ALA B 5 14.821 -2.648 -5.940 0.065 +ATOM 31 CA ALA B 6 16.864 -3.438 -2.342 0.011 +ATOM 32 CB ALA B 6 16.696 -3.557 -1.683 0.046 +ATOM 33 CA ALA B 7 19.368 -6.168 -3.119 0.006 +ATOM 34 CB ALA B 7 19.274 -6.582 -3.717 0.165 +ATOM 35 CA ALA B 8 22.349 -3.855 -2.796 0.007 +ATOM 36 CB ALA B 8 22.322 -3.343 -2.246 0.055 +ATOM 37 CA ALA B 9 25.142 -5.890 -4.364 0.141 +ATOM 38 CB ALA B 9 25.098 -5.733 -5.068 0.080 +ATOM 39 CA ALA B 10 28.903 -5.369 -3.704 0.000 +ATOM 40 CB ALA B 10 29.369 -5.913 -3.452 0.114 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 401.99 ENERGY -2.26824E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.290 0.196 0.589 0.048 +ATOM 3 CA ALA A 2 4.317 -3.795 0.000 0.010 +ATOM 4 CB ALA A 2 3.869 -4.275 -0.396 0.067 +ATOM 5 CA ALA A 3 6.769 -3.437 -2.874 0.005 +ATOM 6 CB ALA A 3 6.954 -3.050 -3.482 0.024 +ATOM 7 CA ALA A 4 8.963 -1.278 -0.627 0.004 +ATOM 8 CB ALA A 4 8.717 -0.650 -0.312 0.030 +ATOM 9 CA ALA A 5 8.776 -3.852 2.192 0.019 +ATOM 10 CB ALA A 5 8.484 -3.808 2.792 0.014 +ATOM 11 CA ALA A 6 9.225 -6.708 -0.303 0.010 +ATOM 12 CB ALA A 6 8.722 -6.676 -0.846 0.068 +ATOM 13 CA ALA A 7 12.086 -4.705 -1.707 0.014 +ATOM 14 CB ALA A 7 12.042 -4.013 -2.027 0.052 +ATOM 15 CA ALA A 8 13.648 -4.519 1.748 0.022 +ATOM 16 CB ALA A 8 13.080 -4.226 2.084 0.003 +ATOM 17 CA ALA A 9 13.250 -8.227 2.403 0.006 +ATOM 18 CB ALA A 9 12.580 -8.512 2.363 0.050 +ATOM 19 CA ALA A 10 14.973 -9.187 -0.837 0.003 +ATOM 20 CB ALA A 10 15.524 -8.815 -1.086 0.062 +TER +ATOM 21 CA ALA B 1 18.042 -9.347 -4.634 0.029 +ATOM 22 CB ALA B 1 17.777 -8.617 -4.668 0.042 +ATOM 23 CA ALA B 2 20.840 -7.660 -6.629 0.035 +ATOM 24 CB ALA B 2 21.154 -8.061 -7.252 0.026 +ATOM 25 CA ALA B 3 18.401 -5.534 -8.585 0.033 +ATOM 26 CB ALA B 3 18.030 -6.125 -8.524 0.017 +ATOM 27 CA ALA B 4 18.384 -1.811 -7.731 0.033 +ATOM 28 CB ALA B 4 18.387 -1.328 -8.290 0.046 +ATOM 29 CA ALA B 5 15.502 -1.954 -5.209 0.026 +ATOM 30 CB ALA B 5 14.906 -2.357 -5.431 0.036 +ATOM 31 CA ALA B 6 16.898 -2.185 -1.661 0.079 +ATOM 32 CB ALA B 6 16.353 -1.872 -1.317 0.092 +ATOM 33 CA ALA B 7 19.547 -4.857 -1.433 0.033 +ATOM 34 CB ALA B 7 19.266 -5.506 -1.660 0.092 +ATOM 35 CA ALA B 8 23.205 -4.399 -1.986 0.064 +ATOM 36 CB ALA B 8 23.698 -4.048 -1.526 0.027 +ATOM 37 CA ALA B 9 25.853 -7.038 -1.847 0.059 +ATOM 38 CB ALA B 9 26.154 -7.673 -2.278 0.056 +ATOM 39 CA ALA B 10 28.984 -4.934 -2.100 0.000 +ATOM 40 CB ALA B 10 29.566 -4.836 -1.707 0.049 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 411.99 ENERGY -1.17282E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.251 -0.069 0.494 0.041 +ATOM 3 CA ALA A 2 4.020 -3.807 0.000 0.005 +ATOM 4 CB ALA A 2 3.444 -4.277 0.035 0.036 +ATOM 5 CA ALA A 3 6.367 -3.876 -2.941 0.001 +ATOM 6 CB ALA A 3 6.655 -3.578 -3.568 0.138 +ATOM 7 CA ALA A 4 8.878 -1.623 -1.158 0.005 +ATOM 8 CB ALA A 4 8.872 -0.889 -1.032 0.071 +ATOM 9 CA ALA A 5 8.532 -3.714 2.004 0.009 +ATOM 10 CB ALA A 5 7.880 -3.420 2.237 0.019 +ATOM 11 CA ALA A 6 8.719 -6.940 -0.023 0.010 +ATOM 12 CB ALA A 6 8.285 -7.270 -0.549 0.051 +ATOM 13 CA ALA A 7 11.850 -5.544 -1.654 0.010 +ATOM 14 CB ALA A 7 11.491 -4.925 -1.827 0.019 +ATOM 15 CA ALA A 8 13.044 -3.944 1.632 0.019 +ATOM 16 CB ALA A 8 12.890 -3.314 2.041 0.021 +ATOM 17 CA ALA A 9 12.561 -7.314 3.390 0.005 +ATOM 18 CB ALA A 9 11.970 -7.465 3.709 0.002 +ATOM 19 CA ALA A 10 14.836 -9.144 0.929 0.016 +ATOM 20 CB ALA A 10 15.214 -8.727 0.457 0.027 +TER +ATOM 21 CA ALA B 1 17.541 -11.434 -2.171 0.018 +ATOM 22 CB ALA B 1 16.986 -11.017 -2.429 0.043 +ATOM 23 CA ALA B 2 19.656 -10.238 -5.110 0.017 +ATOM 24 CB ALA B 2 20.206 -10.673 -5.429 0.013 +ATOM 25 CA ALA B 3 17.844 -8.234 -7.897 0.010 +ATOM 26 CB ALA B 3 17.281 -8.221 -7.416 0.031 +ATOM 27 CA ALA B 4 18.143 -4.481 -8.570 0.010 +ATOM 28 CB ALA B 4 17.624 -4.489 -9.137 0.031 +ATOM 29 CA ALA B 5 16.218 -3.012 -5.473 0.130 +ATOM 30 CB ALA B 5 16.110 -3.644 -5.061 0.062 +ATOM 31 CA ALA B 6 19.198 -1.651 -3.444 0.069 +ATOM 32 CB ALA B 6 18.853 -1.073 -3.628 0.041 +ATOM 33 CA ALA B 7 19.713 -5.052 -1.801 0.015 +ATOM 34 CB ALA B 7 19.384 -5.591 -2.268 0.038 +ATOM 35 CA ALA B 8 23.366 -4.716 -1.078 0.023 +ATOM 36 CB ALA B 8 23.218 -3.986 -0.775 0.021 +ATOM 37 CA ALA B 9 25.533 -7.276 0.632 0.062 +ATOM 38 CB ALA B 9 25.149 -7.928 0.452 0.123 +ATOM 39 CA ALA B 10 28.943 -6.279 -0.741 0.000 +ATOM 40 CB ALA B 10 29.485 -6.757 -1.092 0.129 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 421.99 ENERGY -1.47599E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.182 0.269 0.564 0.036 +ATOM 3 CA ALA A 2 3.862 -3.777 0.000 0.018 +ATOM 4 CB ALA A 2 3.325 -4.398 0.027 0.063 +ATOM 5 CA ALA A 3 5.593 -3.842 -3.334 0.025 +ATOM 6 CB ALA A 3 5.827 -3.552 -3.959 0.038 +ATOM 7 CA ALA A 4 8.669 -2.268 -1.792 0.023 +ATOM 8 CB ALA A 4 8.998 -1.724 -1.490 0.013 +ATOM 9 CA ALA A 5 8.413 -4.943 0.902 0.011 +ATOM 10 CB ALA A 5 7.651 -5.110 0.882 0.004 +ATOM 11 CA ALA A 6 9.249 -7.275 -1.939 0.011 +ATOM 12 CB ALA A 6 8.615 -7.121 -2.342 0.037 +ATOM 13 CA ALA A 7 12.401 -5.327 -2.491 0.003 +ATOM 14 CB ALA A 7 12.491 -4.693 -2.819 0.022 +ATOM 15 CA ALA A 8 12.965 -5.286 1.315 0.018 +ATOM 16 CB ALA A 8 12.731 -4.712 1.772 0.045 +ATOM 17 CA ALA A 9 12.555 -9.043 1.312 0.010 +ATOM 18 CB ALA A 9 11.882 -9.201 1.020 0.047 +ATOM 19 CA ALA A 10 15.537 -9.497 -0.958 0.010 +ATOM 20 CB ALA A 10 15.708 -8.823 -1.310 0.028 +TER +ATOM 21 CA ALA B 1 17.565 -11.500 -3.998 0.005 +ATOM 22 CB ALA B 1 16.958 -11.211 -4.013 0.008 +ATOM 23 CA ALA B 2 19.225 -9.855 -6.981 0.023 +ATOM 24 CB ALA B 2 19.745 -10.090 -7.374 0.027 +ATOM 25 CA ALA B 3 16.613 -7.834 -8.971 0.027 +ATOM 26 CB ALA B 3 15.898 -7.696 -8.885 0.072 +ATOM 27 CA ALA B 4 17.678 -4.145 -9.186 0.009 +ATOM 28 CB ALA B 4 17.932 -4.378 -9.870 0.159 +ATOM 29 CA ALA B 5 17.045 -1.401 -6.709 0.032 +ATOM 30 CB ALA B 5 16.527 -0.993 -6.451 0.121 +ATOM 31 CA ALA B 6 20.595 -1.945 -5.321 0.018 +ATOM 32 CB ALA B 6 20.850 -1.521 -4.794 0.178 +ATOM 33 CA ALA B 7 20.830 -4.754 -2.670 0.025 +ATOM 34 CB ALA B 7 20.385 -5.197 -3.084 0.007 +ATOM 35 CA ALA B 8 24.665 -4.913 -2.732 0.035 +ATOM 36 CB ALA B 8 25.300 -4.462 -2.576 0.074 +ATOM 37 CA ALA B 9 24.977 -7.513 0.047 0.081 +ATOM 38 CB ALA B 9 24.393 -7.956 0.159 0.079 +ATOM 39 CA ALA B 10 28.701 -7.934 0.766 0.000 +ATOM 40 CB ALA B 10 28.499 -8.600 0.642 0.091 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 429.88 ENERGY -3.06569E+00 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.390 0.226 0.433 0.018 +ATOM 3 CA ALA A 2 3.714 -3.820 0.000 0.013 +ATOM 4 CB ALA A 2 3.287 -4.329 -0.238 0.064 +ATOM 5 CA ALA A 3 5.895 -3.926 -3.078 0.012 +ATOM 6 CB ALA A 3 5.218 -3.750 -3.400 0.005 +ATOM 7 CA ALA A 4 8.677 -2.304 -1.022 0.006 +ATOM 8 CB ALA A 4 8.399 -1.657 -0.765 0.012 +ATOM 9 CA ALA A 5 8.508 -5.240 1.402 0.004 +ATOM 10 CB ALA A 5 8.032 -5.595 1.801 0.009 +ATOM 11 CA ALA A 6 9.410 -7.641 -1.355 0.004 +ATOM 12 CB ALA A 6 9.303 -7.976 -2.012 0.020 +ATOM 13 CA ALA A 7 12.539 -5.637 -2.136 0.010 +ATOM 14 CB ALA A 7 12.634 -4.920 -2.267 0.026 +ATOM 15 CA ALA A 8 13.424 -5.565 1.501 0.009 +ATOM 16 CB ALA A 8 13.013 -5.279 2.055 0.039 +ATOM 17 CA ALA A 9 13.266 -9.347 1.708 0.021 +ATOM 18 CB ALA A 9 12.774 -9.792 1.280 0.001 +ATOM 19 CA ALA A 10 16.536 -9.823 -0.202 0.013 +ATOM 20 CB ALA A 10 16.733 -9.323 -0.690 0.030 +TER +ATOM 21 CA ALA B 1 18.260 -12.516 -3.033 0.013 +ATOM 22 CB ALA B 1 17.612 -12.727 -2.775 0.022 +ATOM 23 CA ALA B 2 18.726 -10.970 -6.457 0.010 +ATOM 24 CB ALA B 2 19.059 -11.274 -7.161 0.014 +ATOM 25 CA ALA B 3 16.391 -8.242 -7.767 0.019 +ATOM 26 CB ALA B 3 15.795 -8.151 -7.291 0.050 +ATOM 27 CA ALA B 4 17.148 -5.284 -10.073 0.011 +ATOM 28 CB ALA B 4 17.163 -4.622 -10.504 0.035 +ATOM 29 CA ALA B 5 18.132 -3.102 -7.127 0.013 +ATOM 30 CB ALA B 5 17.591 -3.003 -6.751 0.034 +ATOM 31 CA ALA B 6 21.639 -2.031 -5.900 0.016 +ATOM 32 CB ALA B 6 22.174 -1.599 -5.597 0.078 +ATOM 33 CA ALA B 7 22.012 -4.974 -3.553 0.033 +ATOM 34 CB ALA B 7 21.391 -5.361 -3.625 0.088 +ATOM 35 CA ALA B 8 24.893 -6.329 -1.507 0.108 +ATOM 36 CB ALA B 8 25.249 -5.906 -1.982 0.029 +ATOM 37 CA ALA B 9 25.160 -7.368 2.291 0.067 +ATOM 38 CB ALA B 9 25.200 -7.801 1.599 0.334 +ATOM 39 CA ALA B 10 28.586 -8.621 3.157 0.000 +ATOM 40 CB ALA B 10 29.260 -8.604 3.233 0.330 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 436.88 ENERGY -2.16006E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 3.847 0.587 0.465 0.035 +ATOM 3 CA ALA A 2 4.008 -3.766 0.000 0.004 +ATOM 4 CB ALA A 2 3.458 -4.116 0.337 0.041 +ATOM 5 CA ALA A 3 6.385 -3.548 -2.954 0.018 +ATOM 6 CB ALA A 3 6.806 -3.309 -3.540 0.013 +ATOM 7 CA ALA A 4 8.984 -1.971 -0.786 0.007 +ATOM 8 CB ALA A 4 9.063 -1.354 -0.440 0.013 +ATOM 9 CA ALA A 5 8.642 -4.855 1.673 0.008 +ATOM 10 CB ALA A 5 7.983 -5.206 1.818 0.019 +ATOM 11 CA ALA A 6 9.401 -7.219 -1.214 0.008 +ATOM 12 CB ALA A 6 8.936 -7.322 -1.786 0.019 +ATOM 13 CA ALA A 7 12.429 -5.130 -2.099 0.006 +ATOM 14 CB ALA A 7 12.480 -4.560 -2.589 0.007 +ATOM 15 CA ALA A 8 13.599 -5.380 1.478 0.009 +ATOM 16 CB ALA A 8 13.562 -4.846 1.988 0.007 +ATOM 17 CA ALA A 9 13.517 -9.216 1.335 0.011 +ATOM 18 CB ALA A 9 13.012 -9.617 1.051 0.016 +ATOM 19 CA ALA A 10 16.763 -9.146 -0.646 0.022 +ATOM 20 CB ALA A 10 17.020 -8.525 -0.923 0.013 +TER +ATOM 21 CA ALA B 1 18.286 -12.332 -2.984 0.017 +ATOM 22 CB ALA B 1 17.620 -12.645 -3.105 0.037 +ATOM 23 CA ALA B 2 18.706 -10.486 -6.252 0.006 +ATOM 24 CB ALA B 2 18.924 -10.784 -6.986 0.016 +ATOM 25 CA ALA B 3 16.347 -7.684 -7.191 0.024 +ATOM 26 CB ALA B 3 16.364 -7.011 -6.827 0.047 +ATOM 27 CA ALA B 4 17.118 -5.225 -9.955 0.042 +ATOM 28 CB ALA B 4 16.695 -5.131 -10.596 0.028 +ATOM 29 CA ALA B 5 18.809 -2.704 -7.602 0.021 +ATOM 30 CB ALA B 5 18.548 -2.811 -6.869 0.063 +ATOM 31 CA ALA B 6 22.449 -2.973 -6.530 0.048 +ATOM 32 CB ALA B 6 22.745 -2.447 -7.005 0.105 +ATOM 33 CA ALA B 7 22.602 -4.263 -2.886 0.056 +ATOM 34 CB ALA B 7 22.170 -4.850 -3.039 0.230 +ATOM 35 CA ALA B 8 25.658 -5.525 -0.986 0.033 +ATOM 36 CB ALA B 8 25.668 -4.767 -0.985 0.026 +ATOM 37 CA ALA B 9 24.987 -7.591 2.146 0.068 +ATOM 38 CB ALA B 9 24.698 -8.235 2.227 0.141 +ATOM 39 CA ALA B 10 28.582 -7.501 3.292 0.000 +ATOM 40 CB ALA B 10 28.991 -7.813 3.791 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 446.88 ENERGY -1.85146E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.308 0.301 0.368 0.049 +ATOM 3 CA ALA A 2 4.091 -3.777 0.000 0.001 +ATOM 4 CB ALA A 2 3.616 -4.247 -0.248 0.011 +ATOM 5 CA ALA A 3 6.576 -3.503 -2.871 0.024 +ATOM 6 CB ALA A 3 6.424 -3.389 -3.628 0.085 +ATOM 7 CA ALA A 4 8.933 -1.622 -0.612 0.001 +ATOM 8 CB ALA A 4 8.829 -0.914 -0.292 0.041 +ATOM 9 CA ALA A 5 8.397 -4.138 2.226 0.003 +ATOM 10 CB ALA A 5 7.951 -4.314 2.774 0.070 +ATOM 11 CA ALA A 6 8.720 -7.012 -0.278 0.004 +ATOM 12 CB ALA A 6 8.239 -7.128 -0.829 0.004 +ATOM 13 CA ALA A 7 11.635 -5.318 -1.934 0.017 +ATOM 14 CB ALA A 7 11.633 -4.670 -2.358 0.050 +ATOM 15 CA ALA A 8 13.036 -4.554 1.495 0.030 +ATOM 16 CB ALA A 8 12.816 -3.974 1.873 0.021 +ATOM 17 CA ALA A 9 13.055 -8.304 2.201 0.006 +ATOM 18 CB ALA A 9 12.418 -8.621 2.129 0.014 +ATOM 19 CA ALA A 10 15.907 -8.878 -0.287 0.007 +ATOM 20 CB ALA A 10 16.283 -8.370 -0.649 0.029 +TER +ATOM 21 CA ALA B 1 18.165 -12.468 -1.240 0.004 +ATOM 22 CB ALA B 1 17.433 -12.546 -1.172 0.030 +ATOM 23 CA ALA B 2 18.180 -10.647 -4.563 0.009 +ATOM 24 CB ALA B 2 18.419 -10.988 -5.102 0.011 +ATOM 25 CA ALA B 3 16.076 -7.976 -6.271 0.051 +ATOM 26 CB ALA B 3 15.693 -7.562 -5.875 0.044 +ATOM 27 CA ALA B 4 16.653 -6.725 -9.820 0.014 +ATOM 28 CB ALA B 4 15.918 -6.572 -10.057 0.025 +ATOM 29 CA ALA B 5 19.231 -4.246 -8.283 0.027 +ATOM 30 CB ALA B 5 18.997 -3.577 -8.125 0.179 +ATOM 31 CA ALA B 6 22.381 -4.876 -6.045 0.025 +ATOM 32 CB ALA B 6 22.907 -4.417 -6.286 0.083 +ATOM 33 CA ALA B 7 22.587 -5.213 -2.264 0.104 +ATOM 34 CB ALA B 7 22.209 -5.864 -2.175 0.067 +ATOM 35 CA ALA B 8 25.591 -4.193 -0.178 0.052 +ATOM 36 CB ALA B 8 25.715 -3.670 -0.675 0.106 +ATOM 37 CA ALA B 9 24.319 -6.038 2.840 0.068 +ATOM 38 CB ALA B 9 23.746 -6.488 2.458 0.054 +ATOM 39 CA ALA B 10 27.759 -7.364 3.914 0.000 +ATOM 40 CB ALA B 10 27.923 -7.390 4.635 0.054 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 456.88 ENERGY -1.89725E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.218 0.110 0.621 0.003 +ATOM 3 CA ALA A 2 4.153 -3.758 0.000 0.009 +ATOM 4 CB ALA A 2 3.612 -4.327 -0.095 0.016 +ATOM 5 CA ALA A 3 6.108 -3.532 -3.264 0.006 +ATOM 6 CB ALA A 3 5.412 -3.371 -3.345 0.052 +ATOM 7 CA ALA A 4 8.787 -1.586 -1.442 0.006 +ATOM 8 CB ALA A 4 8.709 -0.875 -1.263 0.077 +ATOM 9 CA ALA A 5 8.348 -3.925 1.532 0.004 +ATOM 10 CB ALA A 5 7.759 -3.922 1.944 0.016 +ATOM 11 CA ALA A 6 9.081 -6.839 -0.832 0.022 +ATOM 12 CB ALA A 6 8.594 -7.299 -1.105 0.038 +ATOM 13 CA ALA A 7 12.027 -4.878 -2.181 0.011 +ATOM 14 CB ALA A 7 11.608 -4.453 -2.545 0.051 +ATOM 15 CA ALA A 8 13.003 -4.153 1.433 0.013 +ATOM 16 CB ALA A 8 12.997 -3.513 1.709 0.005 +ATOM 17 CA ALA A 9 12.176 -7.733 2.493 0.006 +ATOM 18 CB ALA A 9 11.480 -8.081 2.396 0.042 +ATOM 19 CA ALA A 10 14.529 -9.200 -0.096 0.022 +ATOM 20 CB ALA A 10 14.628 -8.744 -0.692 0.019 +TER +ATOM 21 CA ALA B 1 17.685 -12.174 -1.773 0.020 +ATOM 22 CB ALA B 1 16.949 -12.206 -1.758 0.023 +ATOM 23 CA ALA B 2 18.314 -10.123 -4.916 0.009 +ATOM 24 CB ALA B 2 18.630 -10.295 -5.502 0.045 +ATOM 25 CA ALA B 3 15.383 -8.769 -7.011 0.044 +ATOM 26 CB ALA B 3 14.859 -8.599 -6.513 0.078 +ATOM 27 CA ALA B 4 17.633 -7.840 -9.877 0.031 +ATOM 28 CB ALA B 4 17.552 -7.552 -10.541 0.061 +ATOM 29 CA ALA B 5 18.964 -4.650 -8.179 0.039 +ATOM 30 CB ALA B 5 18.575 -4.371 -7.509 0.040 +ATOM 31 CA ALA B 6 22.222 -4.849 -6.470 0.012 +ATOM 32 CB ALA B 6 22.482 -4.130 -6.702 0.082 +ATOM 33 CA ALA B 7 22.711 -5.498 -2.832 0.004 +ATOM 34 CB ALA B 7 22.332 -6.007 -3.042 0.071 +ATOM 35 CA ALA B 8 25.909 -4.738 -1.021 0.056 +ATOM 36 CB ALA B 8 26.150 -4.032 -1.189 0.059 +ATOM 37 CA ALA B 9 24.133 -5.242 2.308 0.050 +ATOM 38 CB ALA B 9 23.550 -5.670 2.556 0.204 +ATOM 39 CA ALA B 10 26.494 -7.156 4.548 0.000 +ATOM 40 CB ALA B 10 26.651 -7.238 5.322 0.117 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 466.75 ENERGY -1.56119E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.252 0.260 0.560 0.050 +ATOM 3 CA ALA A 2 3.904 -3.824 0.000 0.008 +ATOM 4 CB ALA A 2 3.594 -4.434 -0.144 0.079 +ATOM 5 CA ALA A 3 5.813 -3.700 -3.221 0.002 +ATOM 6 CB ALA A 3 5.653 -3.230 -3.768 0.163 +ATOM 7 CA ALA A 4 8.435 -1.549 -1.603 0.045 +ATOM 8 CB ALA A 4 8.131 -0.945 -1.576 0.016 +ATOM 9 CA ALA A 5 8.700 -3.993 1.245 0.026 +ATOM 10 CB ALA A 5 8.040 -3.974 1.486 0.066 +ATOM 11 CA ALA A 6 8.594 -6.848 -1.218 0.008 +ATOM 12 CB ALA A 6 8.153 -7.338 -1.432 0.033 +ATOM 13 CA ALA A 7 11.956 -5.641 -2.589 0.016 +ATOM 14 CB ALA A 7 12.111 -5.000 -2.938 0.017 +ATOM 15 CA ALA A 8 13.068 -4.870 0.904 0.012 +ATOM 16 CB ALA A 8 12.997 -4.244 1.338 0.028 +ATOM 17 CA ALA A 9 12.605 -8.512 1.792 0.006 +ATOM 18 CB ALA A 9 12.037 -8.928 1.876 0.030 +ATOM 19 CA ALA A 10 13.967 -9.615 -1.547 0.035 +ATOM 20 CB ALA A 10 14.048 -9.039 -2.000 0.022 +TER +ATOM 21 CA ALA B 1 17.378 -12.092 -2.972 0.044 +ATOM 22 CB ALA B 1 16.666 -12.079 -3.032 0.018 +ATOM 23 CA ALA B 2 18.114 -9.780 -5.818 0.010 +ATOM 24 CB ALA B 2 18.777 -9.347 -6.080 0.010 +ATOM 25 CA ALA B 3 16.497 -9.516 -9.265 0.029 +ATOM 26 CB ALA B 3 15.823 -9.476 -9.140 0.046 +ATOM 27 CA ALA B 4 17.904 -6.839 -11.478 0.024 +ATOM 28 CB ALA B 4 17.565 -6.662 -12.046 0.047 +ATOM 29 CA ALA B 5 18.432 -4.441 -8.499 0.011 +ATOM 30 CB ALA B 5 18.160 -4.684 -7.802 0.051 +ATOM 31 CA ALA B 6 21.833 -4.133 -6.773 0.016 +ATOM 32 CB ALA B 6 22.150 -3.632 -7.168 0.068 +ATOM 33 CA ALA B 7 22.666 -4.946 -3.184 0.026 +ATOM 34 CB ALA B 7 22.380 -5.538 -2.931 0.011 +ATOM 35 CA ALA B 8 25.978 -5.967 -1.465 0.020 +ATOM 36 CB ALA B 8 26.523 -5.608 -1.781 0.032 +ATOM 37 CA ALA B 9 24.366 -5.718 1.894 0.022 +ATOM 38 CB ALA B 9 23.809 -6.012 1.510 0.040 +ATOM 39 CA ALA B 10 26.108 -7.770 4.686 0.000 +ATOM 40 CB ALA B 10 26.103 -7.503 5.416 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 476.65 ENERGY -1.66323E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.328 0.516 0.219 0.037 +ATOM 3 CA ALA A 2 4.028 -3.771 0.000 0.016 +ATOM 4 CB ALA A 2 3.587 -4.344 -0.239 0.048 +ATOM 5 CA ALA A 3 6.030 -3.519 -3.208 0.008 +ATOM 6 CB ALA A 3 5.801 -3.320 -3.851 0.035 +ATOM 7 CA ALA A 4 8.986 -2.164 -1.226 0.005 +ATOM 8 CB ALA A 4 9.036 -1.393 -1.210 0.017 +ATOM 9 CA ALA A 5 8.662 -4.937 1.391 0.007 +ATOM 10 CB ALA A 5 8.042 -5.038 1.854 0.003 +ATOM 11 CA ALA A 6 8.756 -7.438 -1.436 0.058 +ATOM 12 CB ALA A 6 8.295 -7.446 -2.034 0.006 +ATOM 13 CA ALA A 7 11.468 -5.353 -3.088 0.041 +ATOM 14 CB ALA A 7 11.026 -4.912 -3.416 0.008 +ATOM 15 CA ALA A 8 13.320 -5.298 0.187 0.014 +ATOM 16 CB ALA A 8 13.217 -4.775 0.656 0.018 +ATOM 17 CA ALA A 9 12.260 -8.862 0.989 0.007 +ATOM 18 CB ALA A 9 11.618 -9.066 1.169 0.011 +ATOM 19 CA ALA A 10 14.225 -10.193 -1.986 0.020 +ATOM 20 CB ALA A 10 14.372 -9.594 -2.399 0.023 +TER +ATOM 21 CA ALA B 1 17.573 -12.023 -4.864 0.010 +ATOM 22 CB ALA B 1 16.849 -11.917 -4.994 0.013 +ATOM 23 CA ALA B 2 18.397 -9.137 -7.218 0.011 +ATOM 24 CB ALA B 2 19.102 -9.240 -7.544 0.047 +ATOM 25 CA ALA B 3 16.515 -7.734 -10.175 0.009 +ATOM 26 CB ALA B 3 15.824 -7.585 -10.293 0.052 +ATOM 27 CA ALA B 4 18.438 -5.092 -12.248 0.003 +ATOM 28 CB ALA B 4 18.362 -4.705 -12.891 0.035 +ATOM 29 CA ALA B 5 18.699 -3.078 -8.961 0.020 +ATOM 30 CB ALA B 5 18.177 -2.931 -8.463 0.034 +ATOM 31 CA ALA B 6 21.931 -3.423 -7.139 0.120 +ATOM 32 CB ALA B 6 21.871 -3.152 -6.422 0.329 +ATOM 33 CA ALA B 7 22.355 -5.122 -3.696 0.040 +ATOM 34 CB ALA B 7 21.932 -5.771 -3.644 0.050 +ATOM 35 CA ALA B 8 25.171 -4.790 -1.193 0.018 +ATOM 36 CB ALA B 8 25.634 -4.129 -1.160 0.075 +ATOM 37 CA ALA B 9 24.125 -7.150 1.661 0.003 +ATOM 38 CB ALA B 9 23.469 -7.358 1.904 0.015 +ATOM 39 CA ALA B 10 26.679 -9.797 0.883 0.000 +ATOM 40 CB ALA B 10 26.209 -9.935 1.446 0.207 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 486.65 ENERGY -1.34169E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.233 0.095 0.525 0.009 +ATOM 3 CA ALA A 2 3.984 -3.805 0.000 0.007 +ATOM 4 CB ALA A 2 3.323 -3.755 -0.285 0.025 +ATOM 5 CA ALA A 3 5.897 -3.794 -3.289 0.002 +ATOM 6 CB ALA A 3 5.487 -3.724 -3.916 0.014 +ATOM 7 CA ALA A 4 8.936 -2.167 -1.637 0.009 +ATOM 8 CB ALA A 4 9.146 -1.465 -1.698 0.012 +ATOM 9 CA ALA A 5 8.594 -4.613 1.195 0.011 +ATOM 10 CB ALA A 5 8.030 -4.622 1.703 0.004 +ATOM 11 CA ALA A 6 8.223 -7.443 -1.292 0.013 +ATOM 12 CB ALA A 6 7.510 -7.534 -1.414 0.019 +ATOM 13 CA ALA A 7 11.227 -6.006 -3.078 0.002 +ATOM 14 CB ALA A 7 11.052 -5.666 -3.706 0.006 +ATOM 15 CA ALA A 8 13.119 -5.827 0.243 0.010 +ATOM 16 CB ALA A 8 12.893 -5.427 0.829 0.056 +ATOM 17 CA ALA A 9 12.486 -9.608 0.561 0.007 +ATOM 18 CB ALA A 9 11.825 -10.024 0.544 0.039 +ATOM 19 CA ALA A 10 15.068 -10.466 -2.048 0.009 +ATOM 20 CB ALA A 10 15.430 -9.844 -2.289 0.013 +TER +ATOM 21 CA ALA B 1 17.786 -11.747 -5.696 0.007 +ATOM 22 CB ALA B 1 17.229 -11.759 -6.155 0.008 +ATOM 23 CA ALA B 2 18.697 -8.937 -8.102 0.000 +ATOM 24 CB ALA B 2 19.437 -8.834 -8.261 0.023 +ATOM 25 CA ALA B 3 16.383 -7.046 -10.460 0.028 +ATOM 26 CB ALA B 3 15.679 -6.904 -10.410 0.065 +ATOM 27 CA ALA B 4 19.072 -4.993 -11.960 0.037 +ATOM 28 CB ALA B 4 18.822 -4.764 -12.700 0.011 +ATOM 29 CA ALA B 5 19.055 -2.746 -8.874 0.020 +ATOM 30 CB ALA B 5 18.356 -2.772 -8.768 0.009 +ATOM 31 CA ALA B 6 21.926 -2.879 -6.464 0.009 +ATOM 32 CB ALA B 6 22.080 -2.155 -6.225 0.262 +ATOM 33 CA ALA B 7 21.065 -5.218 -3.621 0.041 +ATOM 34 CB ALA B 7 21.477 -5.762 -3.965 0.102 +ATOM 35 CA ALA B 8 23.409 -4.710 -0.699 0.041 +ATOM 36 CB ALA B 8 22.892 -4.556 -0.202 0.044 +ATOM 37 CA ALA B 9 24.051 -8.179 0.709 0.067 +ATOM 38 CB ALA B 9 23.986 -8.672 0.221 0.063 +ATOM 39 CA ALA B 10 26.998 -8.978 -1.623 0.000 +ATOM 40 CB ALA B 10 26.622 -9.552 -1.930 0.107 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 492.64 ENERGY -1.43022E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.224 0.537 0.264 0.032 +ATOM 3 CA ALA A 2 4.004 -3.821 0.000 0.002 +ATOM 4 CB ALA A 2 3.710 -4.435 0.374 0.033 +ATOM 5 CA ALA A 3 5.306 -3.838 -3.544 0.010 +ATOM 6 CB ALA A 3 5.111 -3.366 -4.048 0.020 +ATOM 7 CA ALA A 4 8.550 -2.401 -2.073 0.004 +ATOM 8 CB ALA A 4 8.655 -1.766 -1.696 0.003 +ATOM 9 CA ALA A 5 8.206 -4.680 0.854 0.010 +ATOM 10 CB ALA A 5 7.645 -4.649 1.357 0.009 +ATOM 11 CA ALA A 6 7.874 -7.649 -1.466 0.010 +ATOM 12 CB ALA A 6 7.385 -7.651 -2.014 0.032 +ATOM 13 CA ALA A 7 10.799 -6.337 -3.406 0.015 +ATOM 14 CB ALA A 7 11.223 -5.798 -3.607 0.041 +ATOM 15 CA ALA A 8 12.846 -6.173 -0.229 0.012 +ATOM 16 CB ALA A 8 12.673 -5.781 0.376 0.077 +ATOM 17 CA ALA A 9 12.469 -9.936 0.308 0.007 +ATOM 18 CB ALA A 9 11.930 -10.390 0.110 0.010 +ATOM 19 CA ALA A 10 15.131 -10.543 -2.337 0.000 +ATOM 20 CB ALA A 10 15.274 -10.093 -2.866 0.023 +TER +ATOM 21 CA ALA B 1 17.396 -11.388 -6.142 0.024 +ATOM 22 CB ALA B 1 16.715 -11.718 -6.396 0.016 +ATOM 23 CA ALA B 2 18.691 -8.560 -8.210 0.022 +ATOM 24 CB ALA B 2 19.393 -8.192 -8.286 0.053 +ATOM 25 CA ALA B 3 16.966 -6.938 -11.272 0.012 +ATOM 26 CB ALA B 3 16.218 -6.619 -11.195 0.033 +ATOM 27 CA ALA B 4 18.931 -4.040 -12.728 0.074 +ATOM 28 CB ALA B 4 18.668 -3.759 -13.388 0.030 +ATOM 29 CA ALA B 5 18.695 -2.097 -9.430 0.003 +ATOM 30 CB ALA B 5 18.045 -1.908 -9.089 0.034 +ATOM 31 CA ALA B 6 20.786 -2.254 -6.268 0.017 +ATOM 32 CB ALA B 6 21.269 -1.911 -5.837 0.060 +ATOM 33 CA ALA B 7 20.797 -4.963 -3.648 0.005 +ATOM 34 CB ALA B 7 21.257 -5.561 -3.633 0.008 +ATOM 35 CA ALA B 8 23.010 -5.581 -0.562 0.061 +ATOM 36 CB ALA B 8 23.272 -5.759 0.165 0.178 +ATOM 37 CA ALA B 9 23.438 -9.406 -0.953 0.075 +ATOM 38 CB ALA B 9 22.831 -9.431 -1.260 0.181 +ATOM 39 CA ALA B 10 26.715 -8.020 -2.331 0.000 +ATOM 40 CB ALA B 10 26.642 -7.363 -2.694 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 502.56 ENERGY -1.80512E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.252 0.348 0.510 0.020 +ATOM 3 CA ALA A 2 4.012 -3.765 0.000 0.001 +ATOM 4 CB ALA A 2 3.488 -4.225 0.134 0.019 +ATOM 5 CA ALA A 3 5.365 -3.851 -3.552 0.011 +ATOM 6 CB ALA A 3 5.066 -3.446 -4.114 0.044 +ATOM 7 CA ALA A 4 8.707 -2.616 -2.274 0.003 +ATOM 8 CB ALA A 4 8.781 -1.883 -2.089 0.014 +ATOM 9 CA ALA A 5 8.635 -5.480 0.182 0.002 +ATOM 10 CB ALA A 5 8.100 -5.567 0.656 0.007 +ATOM 11 CA ALA A 6 8.220 -7.886 -2.725 0.002 +ATOM 12 CB ALA A 6 7.706 -7.680 -3.243 0.021 +ATOM 13 CA ALA A 7 11.076 -6.164 -4.481 0.004 +ATOM 14 CB ALA A 7 10.993 -5.446 -4.560 0.003 +ATOM 15 CA ALA A 8 13.208 -6.243 -1.374 0.019 +ATOM 16 CB ALA A 8 13.020 -5.833 -0.771 0.013 +ATOM 17 CA ALA A 9 12.764 -9.969 -0.999 0.005 +ATOM 18 CB ALA A 9 12.078 -10.341 -1.012 0.028 +ATOM 19 CA ALA A 10 14.977 -10.773 -3.959 0.000 +ATOM 20 CB ALA A 10 14.980 -10.136 -4.432 0.002 +TER +ATOM 21 CA ALA B 1 17.249 -10.463 -8.020 0.041 +ATOM 22 CB ALA B 1 16.526 -10.346 -8.196 0.010 +ATOM 23 CA ALA B 2 19.381 -7.334 -8.994 0.020 +ATOM 24 CB ALA B 2 20.029 -7.350 -9.351 0.026 +ATOM 25 CA ALA B 3 17.858 -5.044 -11.539 0.004 +ATOM 26 CB ALA B 3 17.321 -5.356 -11.913 0.026 +ATOM 27 CA ALA B 4 19.725 -1.846 -11.867 0.047 +ATOM 28 CB ALA B 4 20.004 -1.353 -12.290 0.093 +ATOM 29 CA ALA B 5 18.144 -0.161 -8.840 0.029 +ATOM 30 CB ALA B 5 17.794 -0.792 -8.718 0.117 +ATOM 31 CA ALA B 6 20.718 -1.358 -6.327 0.034 +ATOM 32 CB ALA B 6 20.222 -1.039 -5.865 0.051 +ATOM 33 CA ALA B 7 19.509 -4.394 -4.413 0.073 +ATOM 34 CB ALA B 7 19.074 -4.870 -4.754 0.254 +ATOM 35 CA ALA B 8 21.995 -6.134 -2.077 0.010 +ATOM 36 CB ALA B 8 21.902 -6.653 -1.582 0.092 +ATOM 37 CA ALA B 9 23.965 -8.757 -4.013 0.036 +ATOM 38 CB ALA B 9 23.599 -9.219 -4.442 0.164 +ATOM 39 CA ALA B 10 27.484 -7.474 -3.934 0.000 +ATOM 40 CB ALA B 10 27.868 -6.759 -3.805 0.113 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 512.56 ENERGY -2.49604E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.235 0.271 0.522 0.024 +ATOM 3 CA ALA A 2 3.984 -3.781 0.000 0.003 +ATOM 4 CB ALA A 2 3.382 -4.216 0.001 0.041 +ATOM 5 CA ALA A 3 5.297 -3.826 -3.603 0.009 +ATOM 6 CB ALA A 3 5.016 -3.437 -4.128 0.009 +ATOM 7 CA ALA A 4 8.611 -2.332 -2.373 0.003 +ATOM 8 CB ALA A 4 8.968 -1.709 -2.264 0.011 +ATOM 9 CA ALA A 5 8.609 -4.979 0.302 0.005 +ATOM 10 CB ALA A 5 8.120 -5.015 0.846 0.054 +ATOM 11 CA ALA A 6 7.978 -7.557 -2.356 0.010 +ATOM 12 CB ALA A 6 7.410 -7.492 -2.800 0.054 +ATOM 13 CA ALA A 7 10.476 -5.813 -4.665 0.014 +ATOM 14 CB ALA A 7 10.430 -5.082 -4.862 0.018 +ATOM 15 CA ALA A 8 12.920 -5.613 -1.771 0.005 +ATOM 16 CB ALA A 8 12.838 -5.066 -1.353 0.005 +ATOM 17 CA ALA A 9 12.563 -9.313 -0.987 0.001 +ATOM 18 CB ALA A 9 11.944 -9.722 -0.915 0.026 +ATOM 19 CA ALA A 10 13.835 -10.204 -4.494 0.009 +ATOM 20 CB ALA A 10 13.861 -9.780 -5.123 0.016 +TER +ATOM 21 CA ALA B 1 17.530 -10.809 -8.138 0.021 +ATOM 22 CB ALA B 1 16.802 -10.815 -8.495 0.025 +ATOM 23 CA ALA B 2 19.026 -7.412 -9.077 0.018 +ATOM 24 CB ALA B 2 19.776 -7.486 -9.036 0.037 +ATOM 25 CA ALA B 3 18.587 -4.538 -11.538 0.039 +ATOM 26 CB ALA B 3 17.964 -4.735 -11.246 0.142 +ATOM 27 CA ALA B 4 20.051 -1.164 -10.729 0.042 +ATOM 28 CB ALA B 4 20.135 -0.648 -11.171 0.018 +ATOM 29 CA ALA B 5 17.911 1.188 -8.607 0.003 +ATOM 30 CB ALA B 5 17.177 1.148 -8.538 0.278 +ATOM 31 CA ALA B 6 18.618 -0.620 -5.421 0.040 +ATOM 32 CB ALA B 6 18.559 -0.004 -4.999 0.012 +ATOM 33 CA ALA B 7 18.583 -4.431 -5.383 0.024 +ATOM 34 CB ALA B 7 18.866 -4.276 -6.070 0.177 +ATOM 35 CA ALA B 8 21.478 -5.416 -3.091 0.080 +ATOM 36 CB ALA B 8 21.328 -5.420 -2.293 0.042 +ATOM 37 CA ALA B 9 23.734 -8.198 -4.200 0.056 +ATOM 38 CB ALA B 9 23.302 -8.716 -4.365 0.112 +ATOM 39 CA ALA B 10 26.594 -6.925 -6.394 0.000 +ATOM 40 CB ALA B 10 27.230 -6.626 -6.108 0.074 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 522.56 ENERGY -2.30935E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.255 0.117 0.610 0.034 +ATOM 3 CA ALA A 2 3.840 -3.833 0.000 0.020 +ATOM 4 CB ALA A 2 3.281 -4.276 0.124 0.009 +ATOM 5 CA ALA A 3 4.809 -3.940 -3.656 0.003 +ATOM 6 CB ALA A 3 4.527 -3.546 -4.228 0.001 +ATOM 7 CA ALA A 4 7.983 -1.963 -2.914 0.006 +ATOM 8 CB ALA A 4 7.985 -1.280 -2.693 0.012 +ATOM 9 CA ALA A 5 8.520 -4.103 0.165 0.004 +ATOM 10 CB ALA A 5 8.064 -3.776 0.644 0.010 +ATOM 11 CA ALA A 6 7.757 -7.224 -1.870 0.003 +ATOM 12 CB ALA A 6 7.216 -7.272 -2.345 0.016 +ATOM 13 CA ALA A 7 9.940 -5.894 -4.728 0.004 +ATOM 14 CB ALA A 7 9.691 -5.324 -5.004 0.017 +ATOM 15 CA ALA A 8 12.739 -5.604 -2.212 0.013 +ATOM 16 CB ALA A 8 12.727 -5.073 -1.687 0.015 +ATOM 17 CA ALA A 9 12.062 -9.114 -0.907 0.001 +ATOM 18 CB ALA A 9 11.392 -9.040 -0.630 0.035 +ATOM 19 CA ALA A 10 13.213 -10.674 -4.173 0.003 +ATOM 20 CB ALA A 10 13.215 -10.137 -4.740 0.009 +TER +ATOM 21 CA ALA B 1 16.621 -11.418 -8.365 0.042 +ATOM 22 CB ALA B 1 15.966 -11.122 -8.230 0.010 +ATOM 23 CA ALA B 2 18.387 -8.096 -8.260 0.020 +ATOM 24 CB ALA B 2 19.069 -8.133 -7.981 0.037 +ATOM 25 CA ALA B 3 18.492 -4.971 -10.553 0.116 +ATOM 26 CB ALA B 3 17.850 -4.731 -10.376 0.081 +ATOM 27 CA ALA B 4 20.500 -1.784 -10.001 0.021 +ATOM 28 CB ALA B 4 20.952 -1.498 -10.527 0.019 +ATOM 29 CA ALA B 5 17.002 -0.310 -9.506 0.027 +ATOM 30 CB ALA B 5 16.217 -0.328 -9.605 0.131 +ATOM 31 CA ALA B 6 16.890 0.207 -5.740 0.048 +ATOM 32 CB ALA B 6 16.383 0.770 -5.524 0.108 +ATOM 33 CA ALA B 7 18.367 -3.046 -4.328 0.061 +ATOM 34 CB ALA B 7 18.442 -3.188 -5.140 0.134 +ATOM 35 CA ALA B 8 21.334 -5.073 -3.042 0.042 +ATOM 36 CB ALA B 8 21.210 -5.436 -2.370 0.232 +ATOM 37 CA ALA B 9 22.903 -6.397 -6.256 0.003 +ATOM 38 CB ALA B 9 22.508 -5.863 -6.602 0.083 +ATOM 39 CA ALA B 10 25.652 -8.877 -5.772 0.000 +ATOM 40 CB ALA B 10 25.601 -9.602 -6.038 0.088 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 532.56 ENERGY -2.61452E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.187 0.249 0.579 0.020 +ATOM 3 CA ALA A 2 3.876 -3.786 0.000 0.004 +ATOM 4 CB ALA A 2 3.411 -4.243 0.367 0.007 +ATOM 5 CA ALA A 3 4.088 -3.894 -3.794 0.001 +ATOM 6 CB ALA A 3 3.707 -3.483 -4.228 0.002 +ATOM 7 CA ALA A 4 7.460 -2.121 -3.600 0.007 +ATOM 8 CB ALA A 4 7.514 -1.476 -3.221 0.000 +ATOM 9 CA ALA A 5 8.489 -4.509 -0.797 0.016 +ATOM 10 CB ALA A 5 8.173 -4.578 -0.141 0.033 +ATOM 11 CA ALA A 6 7.655 -7.480 -3.042 0.010 +ATOM 12 CB ALA A 6 6.992 -7.620 -3.283 0.065 +ATOM 13 CA ALA A 7 9.812 -6.020 -5.797 0.017 +ATOM 14 CB ALA A 7 9.962 -5.534 -6.300 0.008 +ATOM 15 CA ALA A 8 12.659 -5.581 -3.296 0.015 +ATOM 16 CB ALA A 8 12.651 -5.167 -2.719 0.007 +ATOM 17 CA ALA A 9 12.169 -9.106 -2.015 0.023 +ATOM 18 CB ALA A 9 11.440 -9.396 -1.842 0.024 +ATOM 19 CA ALA A 10 12.873 -10.502 -5.511 0.008 +ATOM 20 CB ALA A 10 13.210 -10.160 -6.059 0.013 +TER +ATOM 21 CA ALA B 1 15.614 -10.965 -10.019 0.025 +ATOM 22 CB ALA B 1 15.177 -10.339 -10.201 0.007 +ATOM 23 CA ALA B 2 17.799 -8.344 -8.200 0.051 +ATOM 24 CB ALA B 2 18.275 -8.410 -7.554 0.035 +ATOM 25 CA ALA B 3 18.224 -4.943 -9.893 0.069 +ATOM 26 CB ALA B 3 17.668 -4.606 -10.232 0.027 +ATOM 27 CA ALA B 4 20.120 -1.671 -9.501 0.008 +ATOM 28 CB ALA B 4 20.740 -1.842 -9.950 0.046 +ATOM 29 CA ALA B 5 16.707 0.172 -9.287 0.027 +ATOM 30 CB ALA B 5 16.397 -0.419 -8.813 0.095 +ATOM 31 CA ALA B 6 17.399 0.998 -5.597 0.022 +ATOM 32 CB ALA B 6 17.148 1.507 -5.026 0.025 +ATOM 33 CA ALA B 7 16.592 -2.686 -5.096 0.013 +ATOM 34 CB ALA B 7 15.991 -3.066 -5.114 0.048 +ATOM 35 CA ALA B 8 20.298 -3.402 -5.332 0.036 +ATOM 36 CB ALA B 8 20.967 -3.218 -5.109 0.076 +ATOM 37 CA ALA B 9 22.012 -6.179 -7.223 0.080 +ATOM 38 CB ALA B 9 21.531 -5.883 -7.691 0.294 +ATOM 39 CA ALA B 10 25.675 -7.355 -7.092 0.000 +ATOM 40 CB ALA B 10 26.236 -7.849 -7.162 0.288 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 542.56 ENERGY -2.07657E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.206 0.185 0.596 0.007 +ATOM 3 CA ALA A 2 3.761 -3.786 0.000 0.012 +ATOM 4 CB ALA A 2 3.218 -4.201 0.330 0.008 +ATOM 5 CA ALA A 3 3.764 -3.995 -3.786 0.003 +ATOM 6 CB ALA A 3 3.357 -3.651 -4.259 0.012 +ATOM 7 CA ALA A 4 7.219 -2.423 -3.792 0.025 +ATOM 8 CB ALA A 4 7.434 -1.779 -3.537 0.024 +ATOM 9 CA ALA A 5 8.235 -4.948 -1.163 0.005 +ATOM 10 CB ALA A 5 7.931 -5.036 -0.483 0.005 +ATOM 11 CA ALA A 6 7.000 -7.698 -3.495 0.006 +ATOM 12 CB ALA A 6 6.440 -8.199 -3.453 0.026 +ATOM 13 CA ALA A 7 8.708 -5.851 -6.346 0.023 +ATOM 14 CB ALA A 7 8.796 -5.270 -6.790 0.006 +ATOM 15 CA ALA A 8 11.976 -5.574 -4.397 0.010 +ATOM 16 CB ALA A 8 11.737 -4.920 -4.140 0.016 +ATOM 17 CA ALA A 9 11.556 -9.184 -3.197 0.007 +ATOM 18 CB ALA A 9 10.885 -9.225 -2.974 0.007 +ATOM 19 CA ALA A 10 12.176 -10.520 -6.727 0.042 +ATOM 20 CB ALA A 10 12.545 -9.897 -6.906 0.060 +TER +ATOM 21 CA ALA B 1 14.847 -10.818 -9.631 0.019 +ATOM 22 CB ALA B 1 14.380 -11.228 -9.992 0.008 +ATOM 23 CA ALA B 2 16.349 -7.535 -8.478 0.027 +ATOM 24 CB ALA B 2 16.951 -7.878 -8.081 0.103 +ATOM 25 CA ALA B 3 16.387 -4.205 -10.236 0.018 +ATOM 26 CB ALA B 3 15.826 -3.756 -10.432 0.274 +ATOM 27 CA ALA B 4 18.686 -1.229 -9.900 0.027 +ATOM 28 CB ALA B 4 19.168 -0.840 -10.403 0.074 +ATOM 29 CA ALA B 5 16.499 1.689 -8.994 0.024 +ATOM 30 CB ALA B 5 15.805 1.581 -9.246 0.027 +ATOM 31 CA ALA B 6 16.099 1.021 -5.283 0.008 +ATOM 32 CB ALA B 6 15.836 1.513 -4.678 0.110 +ATOM 33 CA ALA B 7 16.868 -2.639 -5.318 0.015 +ATOM 34 CB ALA B 7 16.617 -2.953 -5.847 0.004 +ATOM 35 CA ALA B 8 20.376 -4.083 -5.089 0.024 +ATOM 36 CB ALA B 8 20.229 -4.329 -4.441 0.211 +ATOM 37 CA ALA B 9 22.403 -6.856 -6.627 0.019 +ATOM 38 CB ALA B 9 22.203 -7.460 -6.149 0.087 +ATOM 39 CA ALA B 10 24.401 -4.195 -8.551 0.000 +ATOM 40 CB ALA B 10 23.967 -3.987 -9.170 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 552.19 ENERGY -2.63779E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.247 0.437 0.371 0.033 +ATOM 3 CA ALA A 2 3.845 -3.751 0.000 0.006 +ATOM 4 CB ALA A 2 3.345 -4.191 0.372 0.017 +ATOM 5 CA ALA A 3 3.536 -3.869 -3.777 0.001 +ATOM 6 CB ALA A 3 3.072 -3.413 -4.162 0.020 +ATOM 7 CA ALA A 4 6.928 -2.255 -4.124 0.002 +ATOM 8 CB ALA A 4 7.078 -1.545 -3.986 0.011 +ATOM 9 CA ALA A 5 8.325 -4.489 -1.393 0.001 +ATOM 10 CB ALA A 5 8.170 -4.343 -0.669 0.056 +ATOM 11 CA ALA A 6 6.422 -7.436 -2.867 0.010 +ATOM 12 CB ALA A 6 5.746 -7.583 -2.702 0.021 +ATOM 13 CA ALA A 7 7.605 -6.450 -6.313 0.003 +ATOM 14 CB ALA A 7 7.238 -6.075 -6.801 0.001 +ATOM 15 CA ALA A 8 11.139 -6.109 -4.984 0.013 +ATOM 16 CB ALA A 8 11.423 -5.604 -4.510 0.005 +ATOM 17 CA ALA A 9 10.955 -9.469 -3.255 0.044 +ATOM 18 CB ALA A 9 10.577 -9.112 -2.764 0.020 +ATOM 19 CA ALA A 10 9.690 -11.157 -6.403 0.002 +ATOM 20 CB ALA A 10 9.457 -10.939 -7.084 0.019 +TER +ATOM 21 CA ALA B 1 14.032 -10.239 -10.079 0.028 +ATOM 22 CB ALA B 1 13.274 -10.416 -10.184 0.033 +ATOM 23 CA ALA B 2 16.085 -7.487 -8.373 0.018 +ATOM 24 CB ALA B 2 16.544 -7.769 -7.908 0.102 +ATOM 25 CA ALA B 3 15.994 -4.587 -10.858 0.019 +ATOM 26 CB ALA B 3 15.221 -4.623 -10.825 0.034 +ATOM 27 CA ALA B 4 17.822 -1.281 -10.355 0.004 +ATOM 28 CB ALA B 4 18.061 -0.701 -10.698 0.053 +ATOM 29 CA ALA B 5 15.170 1.026 -8.988 0.009 +ATOM 30 CB ALA B 5 14.450 0.868 -8.838 0.069 +ATOM 31 CA ALA B 6 16.143 0.890 -5.319 0.045 +ATOM 32 CB ALA B 6 15.505 0.779 -4.883 0.050 +ATOM 33 CA ALA B 7 16.250 -2.917 -5.212 0.016 +ATOM 34 CB ALA B 7 16.160 -3.604 -5.502 0.023 +ATOM 35 CA ALA B 8 19.502 -4.427 -3.989 0.102 +ATOM 36 CB ALA B 8 19.306 -5.007 -3.608 0.126 +ATOM 37 CA ALA B 9 20.874 -5.268 -7.408 0.027 +ATOM 38 CB ALA B 9 20.899 -4.531 -7.798 0.376 +ATOM 39 CA ALA B 10 24.573 -4.993 -8.198 0.000 +ATOM 40 CB ALA B 10 24.684 -4.383 -7.891 0.207 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 562.19 ENERGY -2.77180E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.260 0.441 0.224 0.057 +ATOM 3 CA ALA A 2 3.864 -3.832 0.000 0.012 +ATOM 4 CB ALA A 2 3.460 -4.249 0.420 0.010 +ATOM 5 CA ALA A 3 2.624 -3.989 -3.576 0.028 +ATOM 6 CB ALA A 3 2.210 -3.538 -3.898 0.013 +ATOM 7 CA ALA A 4 5.973 -2.681 -4.750 0.074 +ATOM 8 CB ALA A 4 6.192 -1.997 -4.696 0.033 +ATOM 9 CA ALA A 5 7.745 -4.958 -2.322 0.054 +ATOM 10 CB ALA A 5 7.677 -5.040 -1.586 0.050 +ATOM 11 CA ALA A 6 5.828 -7.841 -3.765 0.018 +ATOM 12 CB ALA A 6 5.111 -7.631 -3.855 0.019 +ATOM 13 CA ALA A 7 6.633 -6.581 -7.258 0.023 +ATOM 14 CB ALA A 7 6.493 -5.977 -7.593 0.002 +ATOM 15 CA ALA A 8 10.294 -6.918 -6.305 0.038 +ATOM 16 CB ALA A 8 10.634 -6.448 -5.808 0.023 +ATOM 17 CA ALA A 9 9.606 -10.273 -4.683 0.002 +ATOM 18 CB ALA A 9 9.081 -10.579 -4.232 0.014 +ATOM 19 CA ALA A 10 9.078 -11.957 -8.052 0.009 +ATOM 20 CB ALA A 10 8.748 -11.820 -8.712 0.053 +TER +ATOM 21 CA ALA B 1 12.942 -10.287 -10.663 0.108 +ATOM 22 CB ALA B 1 12.288 -10.567 -10.844 0.072 +ATOM 23 CA ALA B 2 14.877 -7.297 -9.365 0.017 +ATOM 24 CB ALA B 2 15.625 -7.237 -9.454 0.050 +ATOM 25 CA ALA B 3 14.857 -3.875 -11.147 0.008 +ATOM 26 CB ALA B 3 14.100 -3.958 -11.306 0.051 +ATOM 27 CA ALA B 4 17.032 -0.913 -10.065 0.008 +ATOM 28 CB ALA B 4 17.616 -0.573 -10.151 0.026 +ATOM 29 CA ALA B 5 13.982 0.924 -8.624 0.000 +ATOM 30 CB ALA B 5 13.684 0.288 -8.867 0.151 +ATOM 31 CA ALA B 6 14.799 0.493 -4.940 0.008 +ATOM 32 CB ALA B 6 14.568 0.581 -4.193 0.010 +ATOM 33 CA ALA B 7 14.945 -3.215 -5.468 0.018 +ATOM 34 CB ALA B 7 14.343 -3.656 -5.553 0.024 +ATOM 35 CA ALA B 8 18.513 -4.096 -6.290 0.020 +ATOM 36 CB ALA B 8 18.257 -4.591 -6.738 0.073 +ATOM 37 CA ALA B 9 21.689 -3.286 -8.330 0.002 +ATOM 38 CB ALA B 9 21.917 -2.660 -8.095 0.048 +ATOM 39 CA ALA B 10 23.986 -6.071 -7.135 0.000 +ATOM 40 CB ALA B 10 23.268 -6.214 -7.110 0.031 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 572.19 ENERGY -2.31904E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.252 0.357 0.399 0.037 +ATOM 3 CA ALA A 2 3.877 -3.816 0.000 0.008 +ATOM 4 CB ALA A 2 3.476 -4.286 0.402 0.020 +ATOM 5 CA ALA A 3 3.591 -4.064 -3.781 0.005 +ATOM 6 CB ALA A 3 3.170 -3.631 -4.179 0.032 +ATOM 7 CA ALA A 4 7.120 -2.870 -4.277 0.011 +ATOM 8 CB ALA A 4 7.333 -2.177 -4.207 0.051 +ATOM 9 CA ALA A 5 8.468 -5.098 -1.558 0.013 +ATOM 10 CB ALA A 5 8.372 -5.027 -0.823 0.115 +ATOM 11 CA ALA A 6 6.627 -8.009 -3.230 0.000 +ATOM 12 CB ALA A 6 5.955 -8.065 -3.036 0.002 +ATOM 13 CA ALA A 7 7.926 -6.905 -6.588 0.001 +ATOM 14 CB ALA A 7 7.547 -6.602 -7.186 0.027 +ATOM 15 CA ALA A 8 11.394 -7.256 -5.077 0.002 +ATOM 16 CB ALA A 8 11.689 -7.253 -4.429 0.038 +ATOM 17 CA ALA A 9 10.718 -10.879 -4.335 0.013 +ATOM 18 CB ALA A 9 10.140 -10.974 -3.925 0.050 +ATOM 19 CA ALA A 10 10.770 -11.775 -8.033 0.008 +ATOM 20 CB ALA A 10 10.542 -11.414 -8.632 0.018 +TER +ATOM 21 CA ALA B 1 14.591 -10.274 -11.207 0.004 +ATOM 22 CB ALA B 1 13.971 -9.916 -11.422 0.046 +ATOM 23 CA ALA B 2 17.469 -7.955 -10.392 0.034 +ATOM 24 CB ALA B 2 18.029 -8.298 -10.742 0.068 +ATOM 25 CA ALA B 3 16.622 -4.330 -11.075 0.021 +ATOM 26 CB ALA B 3 15.945 -4.575 -10.859 0.082 +ATOM 27 CA ALA B 4 18.067 -0.805 -10.467 0.009 +ATOM 28 CB ALA B 4 18.586 -0.522 -11.017 0.011 +ATOM 29 CA ALA B 5 14.720 0.303 -9.020 0.003 +ATOM 30 CB ALA B 5 13.998 0.071 -9.103 0.146 +ATOM 31 CA ALA B 6 15.776 -0.521 -5.485 0.018 +ATOM 32 CB ALA B 6 15.397 -0.645 -4.832 0.017 +ATOM 33 CA ALA B 7 16.098 -4.248 -6.353 0.015 +ATOM 34 CB ALA B 7 16.307 -4.742 -6.837 0.095 +ATOM 35 CA ALA B 8 19.335 -5.636 -4.906 0.068 +ATOM 36 CB ALA B 8 19.341 -6.092 -4.336 0.059 +ATOM 37 CA ALA B 9 21.576 -4.639 -7.730 0.061 +ATOM 38 CB ALA B 9 21.826 -4.106 -7.263 0.189 +ATOM 39 CA ALA B 10 25.004 -4.454 -9.257 0.000 +ATOM 40 CB ALA B 10 25.437 -5.094 -9.285 0.130 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 582.19 ENERGY -2.44580E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.156 0.326 0.533 0.010 +ATOM 3 CA ALA A 2 3.975 -3.780 0.000 0.004 +ATOM 4 CB ALA A 2 3.658 -4.275 0.563 0.010 +ATOM 5 CA ALA A 3 4.129 -3.863 -3.808 0.006 +ATOM 6 CB ALA A 3 3.833 -3.349 -4.338 0.003 +ATOM 7 CA ALA A 4 7.891 -2.992 -3.774 0.009 +ATOM 8 CB ALA A 4 8.203 -2.371 -3.490 0.017 +ATOM 9 CA ALA A 5 8.611 -5.754 -1.300 0.020 +ATOM 10 CB ALA A 5 8.278 -5.784 -0.630 0.010 +ATOM 11 CA ALA A 6 7.102 -8.267 -3.700 0.033 +ATOM 12 CB ALA A 6 6.369 -8.053 -3.746 0.015 +ATOM 13 CA ALA A 7 8.596 -6.230 -6.518 0.006 +ATOM 14 CB ALA A 7 8.460 -5.501 -6.700 0.031 +ATOM 15 CA ALA A 8 11.966 -6.832 -4.933 0.004 +ATOM 16 CB ALA A 8 12.058 -6.563 -4.278 0.020 +ATOM 17 CA ALA A 9 11.019 -10.527 -4.593 0.002 +ATOM 18 CB ALA A 9 10.423 -10.807 -4.352 0.028 +ATOM 19 CA ALA A 10 10.510 -10.610 -8.349 0.009 +ATOM 20 CB ALA A 10 10.630 -10.017 -8.734 0.054 +TER +ATOM 21 CA ALA B 1 16.253 -9.994 -12.082 0.018 +ATOM 22 CB ALA B 1 15.688 -9.582 -12.183 0.057 +ATOM 23 CA ALA B 2 18.713 -7.253 -11.207 0.030 +ATOM 24 CB ALA B 2 19.311 -7.325 -11.705 0.042 +ATOM 25 CA ALA B 3 17.195 -3.778 -11.581 0.008 +ATOM 26 CB ALA B 3 16.465 -3.759 -11.504 0.062 +ATOM 27 CA ALA B 4 18.863 -0.981 -9.593 0.003 +ATOM 28 CB ALA B 4 19.570 -0.787 -9.734 0.016 +ATOM 29 CA ALA B 5 15.556 0.671 -8.731 0.008 +ATOM 30 CB ALA B 5 14.843 0.500 -8.488 0.017 +ATOM 31 CA ALA B 6 15.894 -0.396 -5.079 0.017 +ATOM 32 CB ALA B 6 15.396 -0.465 -4.641 0.060 +ATOM 33 CA ALA B 7 16.391 -4.057 -6.174 0.009 +ATOM 34 CB ALA B 7 16.461 -4.043 -6.976 0.020 +ATOM 35 CA ALA B 8 19.937 -5.525 -6.131 0.027 +ATOM 36 CB ALA B 8 20.170 -6.039 -5.647 0.232 +ATOM 37 CA ALA B 9 22.236 -5.044 -9.103 0.017 +ATOM 38 CB ALA B 9 21.550 -4.903 -9.278 0.085 +ATOM 39 CA ALA B 10 24.861 -2.546 -7.974 0.000 +ATOM 40 CB ALA B 10 24.618 -2.731 -8.673 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 590.56 ENERGY -3.06970E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.249 0.406 0.428 0.083 +ATOM 3 CA ALA A 2 4.037 -3.754 0.000 0.020 +ATOM 4 CB ALA A 2 3.522 -4.249 0.255 0.016 +ATOM 5 CA ALA A 3 4.374 -3.688 -3.719 0.000 +ATOM 6 CB ALA A 3 4.110 -3.179 -4.153 0.007 +ATOM 7 CA ALA A 4 8.095 -2.810 -3.425 0.005 +ATOM 8 CB ALA A 4 8.421 -2.212 -3.199 0.023 +ATOM 9 CA ALA A 5 8.742 -5.929 -1.355 0.008 +ATOM 10 CB ALA A 5 8.927 -6.040 -0.642 0.022 +ATOM 11 CA ALA A 6 6.868 -7.952 -3.929 0.001 +ATOM 12 CB ALA A 6 6.351 -7.485 -4.035 0.023 +ATOM 13 CA ALA A 7 9.032 -6.438 -6.623 0.000 +ATOM 14 CB ALA A 7 8.889 -6.055 -7.203 0.006 +ATOM 15 CA ALA A 8 12.129 -7.009 -4.474 0.011 +ATOM 16 CB ALA A 8 12.494 -6.672 -3.926 0.028 +ATOM 17 CA ALA A 9 11.018 -10.586 -3.830 0.003 +ATOM 18 CB ALA A 9 10.345 -10.779 -3.636 0.034 +ATOM 19 CA ALA A 10 10.771 -11.172 -7.629 0.010 +ATOM 20 CB ALA A 10 10.672 -10.668 -8.144 0.056 +TER +ATOM 21 CA ALA B 1 16.823 -11.264 -12.640 0.019 +ATOM 22 CB ALA B 1 16.201 -11.189 -13.167 0.048 +ATOM 23 CA ALA B 2 18.715 -8.031 -11.996 0.067 +ATOM 24 CB ALA B 2 19.003 -7.753 -12.615 0.045 +ATOM 25 CA ALA B 3 17.593 -4.656 -10.677 0.007 +ATOM 26 CB ALA B 3 17.013 -4.364 -10.235 0.018 +ATOM 27 CA ALA B 4 19.355 -1.440 -9.815 0.020 +ATOM 28 CB ALA B 4 20.014 -1.372 -10.086 0.031 +ATOM 29 CA ALA B 5 15.889 0.055 -9.270 0.007 +ATOM 30 CB ALA B 5 15.277 -0.215 -9.597 0.042 +ATOM 31 CA ALA B 6 16.053 -1.019 -5.586 0.009 +ATOM 32 CB ALA B 6 15.579 -0.638 -5.194 0.061 +ATOM 33 CA ALA B 7 16.575 -4.748 -6.177 0.053 +ATOM 34 CB ALA B 7 15.794 -4.665 -6.232 0.027 +ATOM 35 CA ALA B 8 20.207 -5.844 -6.601 0.014 +ATOM 36 CB ALA B 8 20.785 -6.301 -6.479 0.247 +ATOM 37 CA ALA B 9 22.488 -5.220 -9.580 0.195 +ATOM 38 CB ALA B 9 22.230 -4.870 -10.183 0.133 +ATOM 39 CA ALA B 10 24.702 -3.207 -7.108 0.000 +ATOM 40 CB ALA B 10 24.407 -2.493 -7.262 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 600.56 ENERGY -1.91293E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.125 0.251 0.634 0.080 +ATOM 3 CA ALA A 2 3.764 -3.811 0.000 0.002 +ATOM 4 CB ALA A 2 3.221 -4.248 0.225 0.018 +ATOM 5 CA ALA A 3 3.789 -3.789 -3.818 0.007 +ATOM 6 CB ALA A 3 3.402 -3.395 -4.269 0.004 +ATOM 7 CA ALA A 4 7.546 -3.051 -3.730 0.012 +ATOM 8 CB ALA A 4 7.835 -2.478 -3.439 0.026 +ATOM 9 CA ALA A 5 7.900 -5.442 -0.760 0.005 +ATOM 10 CB ALA A 5 7.496 -5.366 -0.122 0.026 +ATOM 11 CA ALA A 6 6.314 -8.085 -2.905 0.009 +ATOM 12 CB ALA A 6 5.661 -7.982 -3.091 0.033 +ATOM 13 CA ALA A 7 8.337 -6.821 -5.813 0.013 +ATOM 14 CB ALA A 7 8.371 -6.077 -5.991 0.060 +ATOM 15 CA ALA A 8 11.538 -7.694 -3.960 0.004 +ATOM 16 CB ALA A 8 11.907 -7.268 -3.409 0.006 +ATOM 17 CA ALA A 9 9.925 -10.825 -2.547 0.010 +ATOM 18 CB ALA A 9 9.243 -10.737 -2.265 0.009 +ATOM 19 CA ALA A 10 10.261 -12.545 -5.919 0.007 +ATOM 20 CB ALA A 10 9.955 -12.304 -6.528 0.021 +TER +ATOM 21 CA ALA B 1 16.612 -12.603 -11.605 0.009 +ATOM 22 CB ALA B 1 16.031 -12.560 -11.929 0.005 +ATOM 23 CA ALA B 2 18.598 -9.394 -11.562 0.009 +ATOM 24 CB ALA B 2 18.959 -9.089 -12.072 0.017 +ATOM 25 CA ALA B 3 15.979 -6.713 -11.028 0.009 +ATOM 26 CB ALA B 3 15.605 -6.856 -10.319 0.019 +ATOM 27 CA ALA B 4 17.547 -3.288 -11.005 0.014 +ATOM 28 CB ALA B 4 18.133 -3.138 -11.505 0.096 +ATOM 29 CA ALA B 5 14.495 -1.443 -9.590 0.023 +ATOM 30 CB ALA B 5 13.788 -1.256 -9.734 0.041 +ATOM 31 CA ALA B 6 16.105 -2.134 -6.102 0.020 +ATOM 32 CB ALA B 6 16.068 -2.007 -5.385 0.043 +ATOM 33 CA ALA B 7 16.094 -5.914 -6.027 0.004 +ATOM 34 CB ALA B 7 15.367 -5.806 -6.109 0.017 +ATOM 35 CA ALA B 8 19.654 -6.432 -4.667 0.049 +ATOM 36 CB ALA B 8 20.030 -7.109 -4.865 0.124 +ATOM 37 CA ALA B 9 21.575 -5.781 -7.863 0.022 +ATOM 38 CB ALA B 9 21.473 -4.990 -7.769 0.312 +ATOM 39 CA ALA B 10 25.321 -6.301 -7.207 0.000 +ATOM 40 CB ALA B 10 25.604 -5.740 -6.815 0.287 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 610.28 ENERGY -1.35286E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.000 +ATOM 2 CB ALA A 1 4.325 0.345 0.434 0.007 +ATOM 3 CA ALA A 2 3.878 -3.760 0.000 0.001 +ATOM 4 CB ALA A 2 3.264 -4.185 0.168 0.031 +ATOM 5 CA ALA A 3 3.893 -3.763 -3.816 0.004 +ATOM 6 CB ALA A 3 3.723 -3.297 -4.375 0.009 +ATOM 7 CA ALA A 4 7.506 -2.679 -3.698 0.013 +ATOM 8 CB ALA A 4 7.948 -2.067 -3.667 0.005 +ATOM 9 CA ALA A 5 8.310 -5.352 -1.122 0.008 +ATOM 10 CB ALA A 5 8.141 -5.340 -0.382 0.015 +ATOM 11 CA ALA A 6 6.097 -7.829 -2.957 0.003 +ATOM 12 CB ALA A 6 5.390 -7.561 -3.020 0.011 +ATOM 13 CA ALA A 7 8.257 -7.432 -6.055 0.004 +ATOM 14 CB ALA A 7 8.090 -7.205 -6.719 0.019 +ATOM 15 CA ALA A 8 11.418 -7.801 -3.943 0.011 +ATOM 16 CB ALA A 8 11.727 -7.306 -3.447 0.026 +ATOM 17 CA ALA A 9 10.044 -10.925 -2.213 0.017 +ATOM 18 CB ALA A 9 9.494 -11.025 -1.766 0.004 +ATOM 19 CA ALA A 10 9.870 -12.547 -5.683 0.011 +ATOM 20 CB ALA A 10 9.537 -12.208 -6.249 0.005 +TER +ATOM 21 CA ALA B 1 16.752 -12.986 -10.525 0.001 +ATOM 22 CB ALA B 1 16.001 -12.728 -10.611 0.006 +ATOM 23 CA ALA B 2 18.752 -10.301 -12.279 0.016 +ATOM 24 CB ALA B 2 19.185 -10.512 -12.775 0.091 +ATOM 25 CA ALA B 3 16.217 -7.615 -11.631 0.017 +ATOM 26 CB ALA B 3 15.742 -7.289 -11.180 0.085 +ATOM 27 CA ALA B 4 16.901 -3.844 -11.172 0.043 +ATOM 28 CB ALA B 4 16.799 -3.251 -11.651 0.150 +ATOM 29 CA ALA B 5 13.896 -2.677 -9.145 0.009 +ATOM 30 CB ALA B 5 13.484 -3.259 -9.095 0.054 +ATOM 31 CA ALA B 6 16.065 -1.545 -6.213 0.032 +ATOM 32 CB ALA B 6 15.656 -1.053 -5.782 0.074 +ATOM 33 CA ALA B 7 15.581 -4.984 -4.626 0.003 +ATOM 34 CB ALA B 7 15.290 -5.492 -5.035 0.159 +ATOM 35 CA ALA B 8 19.218 -6.160 -5.311 0.074 +ATOM 36 CB ALA B 8 19.545 -6.822 -5.521 0.019 +ATOM 37 CA ALA B 9 22.474 -6.082 -7.380 0.074 +ATOM 38 CB ALA B 9 22.916 -5.378 -7.388 0.130 +ATOM 39 CA ALA B 10 25.611 -7.702 -6.131 0.000 +ATOM 40 CB ALA B 10 25.231 -8.259 -6.425 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 618.37 ENERGY -1.46927E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.361 0.246 0.383 0.015 +ATOM 3 CA ALA A 2 4.019 -3.780 0.000 0.003 +ATOM 4 CB ALA A 2 3.520 -4.181 0.294 0.007 +ATOM 5 CA ALA A 3 3.598 -3.776 -3.793 0.008 +ATOM 6 CB ALA A 3 3.021 -3.532 -4.207 0.010 +ATOM 7 CA ALA A 4 7.371 -3.371 -4.144 0.001 +ATOM 8 CB ALA A 4 7.767 -2.766 -3.940 0.007 +ATOM 9 CA ALA A 5 7.831 -5.903 -1.397 0.010 +ATOM 10 CB ALA A 5 7.353 -5.926 -0.831 0.005 +ATOM 11 CA ALA A 6 5.900 -8.375 -3.505 0.017 +ATOM 12 CB ALA A 6 5.160 -8.310 -3.526 0.023 +ATOM 13 CA ALA A 7 7.829 -7.243 -6.554 0.001 +ATOM 14 CB ALA A 7 7.933 -6.527 -6.761 0.034 +ATOM 15 CA ALA A 8 11.003 -7.628 -4.594 0.004 +ATOM 16 CB ALA A 8 11.194 -7.310 -3.987 0.001 +ATOM 17 CA ALA A 9 9.870 -11.080 -3.395 0.006 +ATOM 18 CB ALA A 9 9.164 -11.205 -3.149 0.050 +ATOM 19 CA ALA A 10 9.907 -12.398 -6.916 0.012 +ATOM 20 CB ALA A 10 9.585 -11.999 -7.498 0.022 +TER +ATOM 21 CA ALA B 1 15.810 -12.516 -11.485 0.039 +ATOM 22 CB ALA B 1 15.152 -12.304 -11.704 0.018 +ATOM 23 CA ALA B 2 18.238 -9.994 -13.059 0.096 +ATOM 24 CB ALA B 2 18.714 -9.748 -13.546 0.005 +ATOM 25 CA ALA B 3 16.160 -7.191 -11.728 0.061 +ATOM 26 CB ALA B 3 15.901 -7.449 -11.193 0.048 +ATOM 27 CA ALA B 4 16.745 -3.474 -11.760 0.050 +ATOM 28 CB ALA B 4 16.138 -3.595 -11.808 0.050 +ATOM 29 CA ALA B 5 13.828 -2.098 -9.467 0.005 +ATOM 30 CB ALA B 5 13.331 -2.443 -8.947 0.044 +ATOM 31 CA ALA B 6 15.364 -1.488 -6.060 0.021 +ATOM 32 CB ALA B 6 15.269 -0.904 -5.679 0.025 +ATOM 33 CA ALA B 7 15.275 -5.032 -4.773 0.054 +ATOM 34 CB ALA B 7 14.794 -5.465 -5.117 0.032 +ATOM 35 CA ALA B 8 19.059 -5.239 -4.512 0.039 +ATOM 36 CB ALA B 8 19.422 -5.529 -4.021 0.188 +ATOM 37 CA ALA B 9 21.296 -6.548 -7.268 0.085 +ATOM 38 CB ALA B 9 21.098 -6.504 -8.013 0.099 +ATOM 39 CA ALA B 10 24.927 -7.585 -7.494 0.000 +ATOM 40 CB ALA B 10 25.135 -8.134 -8.001 0.126 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 628.37 ENERGY -2.05958E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.004 0.254 0.667 0.007 +ATOM 3 CA ALA A 2 3.804 -3.791 0.000 0.005 +ATOM 4 CB ALA A 2 3.215 -4.212 0.157 0.019 +ATOM 5 CA ALA A 3 3.631 -3.953 -3.798 0.011 +ATOM 6 CB ALA A 3 3.249 -3.459 -4.182 0.003 +ATOM 7 CA ALA A 4 7.295 -2.988 -3.965 0.003 +ATOM 8 CB ALA A 4 7.658 -2.413 -3.692 0.032 +ATOM 9 CA ALA A 5 8.208 -6.038 -1.825 0.012 +ATOM 10 CB ALA A 5 7.979 -6.112 -1.127 0.023 +ATOM 11 CA ALA A 6 5.961 -8.172 -4.007 0.002 +ATOM 12 CB ALA A 6 5.221 -8.092 -3.838 0.011 +ATOM 13 CA ALA A 7 7.670 -6.712 -7.059 0.002 +ATOM 14 CB ALA A 7 7.626 -6.025 -7.232 0.010 +ATOM 15 CA ALA A 8 11.076 -7.518 -5.531 0.015 +ATOM 16 CB ALA A 8 11.394 -7.219 -4.908 0.016 +ATOM 17 CA ALA A 9 9.949 -11.007 -4.602 0.005 +ATOM 18 CB ALA A 9 9.287 -11.151 -4.312 0.003 +ATOM 19 CA ALA A 10 10.375 -12.168 -8.169 0.017 +ATOM 20 CB ALA A 10 10.249 -11.695 -8.783 0.024 +TER +ATOM 21 CA ALA B 1 15.713 -12.576 -13.386 0.050 +ATOM 22 CB ALA B 1 15.375 -13.111 -13.686 0.052 +ATOM 23 CA ALA B 2 16.897 -9.032 -12.784 0.028 +ATOM 24 CB ALA B 2 17.184 -8.740 -13.379 0.059 +ATOM 25 CA ALA B 3 16.001 -5.772 -11.014 0.030 +ATOM 26 CB ALA B 3 15.691 -5.823 -10.357 0.097 +ATOM 27 CA ALA B 4 16.949 -2.157 -11.888 0.016 +ATOM 28 CB ALA B 4 17.160 -1.534 -11.776 0.104 +ATOM 29 CA ALA B 5 13.927 -1.010 -9.860 0.011 +ATOM 30 CB ALA B 5 13.699 -1.606 -9.721 0.026 +ATOM 31 CA ALA B 6 15.204 -0.864 -6.246 0.041 +ATOM 32 CB ALA B 6 14.545 -0.808 -5.986 0.068 +ATOM 33 CA ALA B 7 15.907 -4.241 -4.467 0.012 +ATOM 34 CB ALA B 7 15.321 -4.749 -4.503 0.084 +ATOM 35 CA ALA B 8 19.492 -5.430 -4.420 0.013 +ATOM 36 CB ALA B 8 20.171 -5.516 -4.434 0.068 +ATOM 37 CA ALA B 9 20.427 -7.673 -7.389 0.080 +ATOM 38 CB ALA B 9 20.061 -7.586 -8.005 0.038 +ATOM 39 CA ALA B 10 23.398 -5.592 -8.439 0.000 +ATOM 40 CB ALA B 10 22.900 -5.165 -8.678 0.089 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 637.11 ENERGY -3.36773E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.285 0.387 0.378 0.016 +ATOM 3 CA ALA A 2 3.872 -3.736 0.000 0.001 +ATOM 4 CB ALA A 2 3.322 -4.127 0.341 0.018 +ATOM 5 CA ALA A 3 3.526 -3.714 -3.806 0.002 +ATOM 6 CB ALA A 3 3.075 -3.283 -4.192 0.008 +ATOM 7 CA ALA A 4 7.021 -2.331 -4.160 0.004 +ATOM 8 CB ALA A 4 7.541 -1.844 -3.939 0.022 +ATOM 9 CA ALA A 5 8.193 -5.129 -1.886 0.015 +ATOM 10 CB ALA A 5 7.979 -5.200 -1.178 0.005 +ATOM 11 CA ALA A 6 6.092 -7.622 -3.797 0.012 +ATOM 12 CB ALA A 6 5.344 -7.592 -3.905 0.048 +ATOM 13 CA ALA A 7 7.466 -6.154 -6.994 0.010 +ATOM 14 CB ALA A 7 7.459 -5.427 -7.134 0.027 +ATOM 15 CA ALA A 8 10.946 -6.890 -5.638 0.002 +ATOM 16 CB ALA A 8 11.285 -6.637 -5.056 0.007 +ATOM 17 CA ALA A 9 9.907 -10.461 -4.969 0.002 +ATOM 18 CB ALA A 9 9.204 -10.639 -4.794 0.008 +ATOM 19 CA ALA A 10 9.908 -11.346 -8.683 0.004 +ATOM 20 CB ALA A 10 10.087 -10.883 -9.194 0.010 +TER +ATOM 21 CA ALA B 1 15.115 -11.522 -12.287 0.026 +ATOM 22 CB ALA B 1 14.438 -11.262 -12.601 0.103 +ATOM 23 CA ALA B 2 16.949 -8.210 -12.571 0.020 +ATOM 24 CB ALA B 2 17.668 -8.144 -12.898 0.125 +ATOM 25 CA ALA B 3 14.761 -5.345 -11.366 0.047 +ATOM 26 CB ALA B 3 14.794 -5.759 -10.681 0.104 +ATOM 27 CA ALA B 4 16.935 -2.268 -10.719 0.030 +ATOM 28 CB ALA B 4 17.328 -2.117 -11.294 0.041 +ATOM 29 CA ALA B 5 14.039 -0.203 -9.308 0.008 +ATOM 30 CB ALA B 5 13.295 -0.231 -9.096 0.081 +ATOM 31 CA ALA B 6 15.008 0.401 -5.723 0.028 +ATOM 32 CB ALA B 6 14.650 0.478 -5.058 0.042 +ATOM 33 CA ALA B 7 15.238 -3.366 -5.094 0.015 +ATOM 34 CB ALA B 7 14.881 -3.562 -5.682 0.243 +ATOM 35 CA ALA B 8 18.679 -4.874 -4.485 0.024 +ATOM 36 CB ALA B 8 18.798 -5.428 -3.975 0.027 +ATOM 37 CA ALA B 9 19.090 -6.490 -8.005 0.017 +ATOM 38 CB ALA B 9 18.456 -6.233 -8.373 0.155 +ATOM 39 CA ALA B 10 22.730 -5.632 -8.405 0.000 +ATOM 40 CB ALA B 10 22.416 -4.988 -8.630 0.092 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 644.79 ENERGY -3.20989E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.229 0.201 0.568 0.010 +ATOM 3 CA ALA A 2 3.943 -3.798 0.000 0.012 +ATOM 4 CB ALA A 2 3.428 -4.259 0.237 0.009 +ATOM 5 CA ALA A 3 3.199 -3.719 -3.706 0.003 +ATOM 6 CB ALA A 3 2.831 -3.227 -4.071 0.005 +ATOM 7 CA ALA A 4 6.842 -3.044 -4.460 0.006 +ATOM 8 CB ALA A 4 7.007 -2.355 -4.715 0.003 +ATOM 9 CA ALA A 5 7.874 -5.452 -1.706 0.003 +ATOM 10 CB ALA A 5 7.704 -5.323 -0.988 0.013 +ATOM 11 CA ALA A 6 5.939 -8.214 -3.440 0.013 +ATOM 12 CB ALA A 6 5.193 -8.303 -3.506 0.010 +ATOM 13 CA ALA A 7 7.324 -7.152 -6.787 0.011 +ATOM 14 CB ALA A 7 7.157 -6.499 -7.139 0.031 +ATOM 15 CA ALA A 8 10.898 -7.374 -5.504 0.006 +ATOM 16 CB ALA A 8 11.060 -7.117 -4.815 0.031 +ATOM 17 CA ALA A 9 10.261 -10.910 -4.390 0.010 +ATOM 18 CB ALA A 9 9.669 -11.129 -4.036 0.012 +ATOM 19 CA ALA A 10 10.172 -12.170 -7.997 0.002 +ATOM 20 CB ALA A 10 10.469 -11.758 -8.532 0.013 +TER +ATOM 21 CA ALA B 1 13.722 -12.363 -10.861 0.004 +ATOM 22 CB ALA B 1 13.283 -12.287 -11.404 0.086 +ATOM 23 CA ALA B 2 15.886 -9.264 -11.407 0.049 +ATOM 24 CB ALA B 2 15.782 -8.919 -12.118 0.365 +ATOM 25 CA ALA B 3 14.063 -6.124 -10.530 0.017 +ATOM 26 CB ALA B 3 14.305 -5.991 -9.816 0.018 +ATOM 27 CA ALA B 4 16.358 -3.093 -10.906 0.015 +ATOM 28 CB ALA B 4 16.860 -3.397 -11.417 0.005 +ATOM 29 CA ALA B 5 13.732 -0.664 -9.584 0.043 +ATOM 30 CB ALA B 5 13.450 -1.187 -10.010 0.094 +ATOM 31 CA ALA B 6 14.627 -0.171 -5.924 0.033 +ATOM 32 CB ALA B 6 14.639 0.373 -5.489 0.047 +ATOM 33 CA ALA B 7 14.064 -3.825 -4.994 0.003 +ATOM 34 CB ALA B 7 13.923 -4.367 -5.473 0.153 +ATOM 35 CA ALA B 8 17.640 -5.209 -4.836 0.017 +ATOM 36 CB ALA B 8 17.536 -5.566 -4.105 0.027 +ATOM 37 CA ALA B 9 19.435 -6.823 -7.774 0.067 +ATOM 38 CB ALA B 9 19.107 -6.281 -8.200 0.147 +ATOM 39 CA ALA B 10 22.883 -7.287 -6.334 0.000 +ATOM 40 CB ALA B 10 23.518 -7.002 -6.098 0.094 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 654.61 ENERGY -2.96626E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.216 0.235 0.625 0.072 +ATOM 3 CA ALA A 2 3.952 -3.802 0.000 0.013 +ATOM 4 CB ALA A 2 3.486 -4.255 0.331 0.023 +ATOM 5 CA ALA A 3 2.952 -3.826 -3.719 0.052 +ATOM 6 CB ALA A 3 2.473 -3.327 -4.026 0.125 +ATOM 7 CA ALA A 4 6.539 -3.087 -4.571 0.027 +ATOM 8 CB ALA A 4 6.892 -2.458 -4.327 0.119 +ATOM 9 CA ALA A 5 7.625 -5.797 -2.172 0.004 +ATOM 10 CB ALA A 5 7.552 -5.726 -1.427 0.086 +ATOM 11 CA ALA A 6 5.307 -8.180 -3.905 0.009 +ATOM 12 CB ALA A 6 4.586 -8.115 -3.993 0.002 +ATOM 13 CA ALA A 7 6.859 -7.205 -7.247 0.013 +ATOM 14 CB ALA A 7 6.809 -6.529 -7.538 0.006 +ATOM 15 CA ALA A 8 10.334 -7.353 -5.670 0.002 +ATOM 16 CB ALA A 8 10.156 -6.691 -5.381 0.016 +ATOM 17 CA ALA A 9 9.748 -10.865 -4.346 0.009 +ATOM 18 CB ALA A 9 9.151 -11.133 -3.949 0.056 +ATOM 19 CA ALA A 10 9.520 -12.214 -7.883 0.015 +ATOM 20 CB ALA A 10 9.758 -11.540 -8.089 0.032 +TER +ATOM 21 CA ALA B 1 11.778 -11.839 -11.792 0.025 +ATOM 22 CB ALA B 1 11.144 -11.498 -12.139 0.031 +ATOM 23 CA ALA B 2 14.084 -8.978 -11.225 0.018 +ATOM 24 CB ALA B 2 14.779 -8.993 -11.479 0.031 +ATOM 25 CA ALA B 3 13.326 -5.341 -10.417 0.004 +ATOM 26 CB ALA B 3 13.365 -5.676 -9.780 0.054 +ATOM 27 CA ALA B 4 15.846 -2.528 -10.218 0.009 +ATOM 28 CB ALA B 4 16.387 -2.307 -10.770 0.111 +ATOM 29 CA ALA B 5 13.104 0.049 -9.794 0.029 +ATOM 30 CB ALA B 5 12.602 -0.261 -10.152 0.077 +ATOM 31 CA ALA B 6 14.181 0.636 -6.181 0.022 +ATOM 32 CB ALA B 6 14.065 1.362 -6.062 0.035 +ATOM 33 CA ALA B 7 14.084 -3.138 -5.708 0.008 +ATOM 34 CB ALA B 7 13.483 -3.543 -5.895 0.021 +ATOM 35 CA ALA B 8 17.620 -4.260 -4.773 0.020 +ATOM 36 CB ALA B 8 17.622 -4.721 -4.072 0.017 +ATOM 37 CA ALA B 9 20.375 -5.776 -6.984 0.082 +ATOM 38 CB ALA B 9 19.966 -5.338 -7.449 0.068 +ATOM 39 CA ALA B 10 22.931 -8.211 -5.581 0.000 +ATOM 40 CB ALA B 10 23.412 -8.619 -5.243 0.031 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 660.90 ENERGY -3.08008E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.221 0.281 0.608 0.007 +ATOM 3 CA ALA A 2 4.214 -3.776 0.000 0.002 +ATOM 4 CB ALA A 2 3.779 -4.295 0.401 0.015 +ATOM 5 CA ALA A 3 3.990 -3.918 -3.798 0.017 +ATOM 6 CB ALA A 3 3.622 -3.396 -4.228 0.056 +ATOM 7 CA ALA A 4 7.747 -3.547 -4.277 0.000 +ATOM 8 CB ALA A 4 8.173 -2.947 -4.092 0.012 +ATOM 9 CA ALA A 5 8.293 -5.970 -1.379 0.015 +ATOM 10 CB ALA A 5 8.148 -5.917 -0.668 0.018 +ATOM 11 CA ALA A 6 5.560 -8.193 -2.775 0.018 +ATOM 12 CB ALA A 6 4.870 -8.035 -2.869 0.050 +ATOM 13 CA ALA A 7 7.110 -7.957 -6.232 0.002 +ATOM 14 CB ALA A 7 6.857 -7.645 -6.864 0.091 +ATOM 15 CA ALA A 8 10.591 -8.198 -4.784 0.020 +ATOM 16 CB ALA A 8 10.870 -7.725 -4.212 0.037 +ATOM 17 CA ALA A 9 9.486 -11.276 -2.804 0.020 +ATOM 18 CB ALA A 9 8.811 -11.238 -2.500 0.038 +ATOM 19 CA ALA A 10 9.422 -13.393 -5.952 0.003 +ATOM 20 CB ALA A 10 9.144 -13.343 -6.656 0.017 +TER +ATOM 21 CA ALA B 1 12.982 -13.556 -9.582 0.009 +ATOM 22 CB ALA B 1 12.281 -13.534 -9.794 0.032 +ATOM 23 CA ALA B 2 14.898 -10.316 -9.849 0.019 +ATOM 24 CB ALA B 2 15.719 -10.362 -9.993 0.018 +ATOM 25 CA ALA B 3 13.443 -6.788 -9.957 0.005 +ATOM 26 CB ALA B 3 13.527 -6.371 -9.284 0.009 +ATOM 27 CA ALA B 4 15.919 -3.975 -10.483 0.025 +ATOM 28 CB ALA B 4 16.267 -3.852 -11.100 0.012 +ATOM 29 CA ALA B 5 13.031 -1.471 -10.652 0.033 +ATOM 30 CB ALA B 5 12.396 -1.733 -10.815 0.083 +ATOM 31 CA ALA B 6 13.365 -0.907 -6.923 0.041 +ATOM 32 CB ALA B 6 13.029 -0.568 -6.400 0.150 +ATOM 33 CA ALA B 7 14.497 -3.891 -5.015 0.031 +ATOM 34 CB ALA B 7 14.229 -4.600 -5.212 0.021 +ATOM 35 CA ALA B 8 18.035 -5.146 -4.394 0.054 +ATOM 36 CB ALA B 8 17.881 -5.134 -3.652 0.031 +ATOM 37 CA ALA B 9 20.525 -7.899 -5.502 0.032 +ATOM 38 CB ALA B 9 19.979 -8.280 -5.923 0.272 +ATOM 39 CA ALA B 10 24.293 -7.922 -4.975 0.000 +ATOM 40 CB ALA B 10 25.003 -7.948 -4.845 0.152 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 670.73 ENERGY -2.47947E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.289 0.202 0.559 0.003 +ATOM 3 CA ALA A 2 3.894 -3.842 0.000 0.017 +ATOM 4 CB ALA A 2 3.296 -4.282 0.182 0.036 +ATOM 5 CA ALA A 3 3.794 -3.930 -3.782 0.003 +ATOM 6 CB ALA A 3 3.412 -3.473 -4.205 0.023 +ATOM 7 CA ALA A 4 7.575 -3.683 -3.923 0.018 +ATOM 8 CB ALA A 4 7.990 -3.185 -3.700 0.038 +ATOM 9 CA ALA A 5 7.932 -6.431 -1.354 0.003 +ATOM 10 CB ALA A 5 7.782 -6.343 -0.623 0.008 +ATOM 11 CA ALA A 6 5.426 -8.585 -3.236 0.004 +ATOM 12 CB ALA A 6 4.707 -8.391 -3.409 0.036 +ATOM 13 CA ALA A 7 7.402 -7.889 -6.415 0.034 +ATOM 14 CB ALA A 7 7.498 -7.340 -6.910 0.072 +ATOM 15 CA ALA A 8 10.484 -9.247 -4.706 0.023 +ATOM 16 CB ALA A 8 10.892 -8.965 -4.205 0.006 +ATOM 17 CA ALA A 9 8.394 -11.906 -3.006 0.003 +ATOM 18 CB ALA A 9 7.613 -11.887 -2.880 0.087 +ATOM 19 CA ALA A 10 8.149 -14.041 -6.174 0.014 +ATOM 20 CB ALA A 10 7.679 -13.903 -6.763 0.002 +TER +ATOM 21 CA ALA B 1 13.495 -13.551 -8.613 0.008 +ATOM 22 CB ALA B 1 12.831 -13.409 -8.469 0.034 +ATOM 23 CA ALA B 2 15.421 -10.738 -10.130 0.010 +ATOM 24 CB ALA B 2 15.763 -10.261 -10.688 0.091 +ATOM 25 CA ALA B 3 13.710 -7.360 -10.023 0.018 +ATOM 26 CB ALA B 3 13.069 -7.129 -9.976 0.016 +ATOM 27 CA ALA B 4 14.991 -3.963 -10.920 0.035 +ATOM 28 CB ALA B 4 15.164 -4.010 -11.598 0.027 +ATOM 29 CA ALA B 5 11.625 -2.300 -10.246 0.046 +ATOM 30 CB ALA B 5 10.880 -2.356 -10.415 0.101 +ATOM 31 CA ALA B 6 12.425 -2.354 -6.552 0.019 +ATOM 32 CB ALA B 6 12.162 -2.051 -5.907 0.019 +ATOM 33 CA ALA B 7 14.312 -5.413 -5.247 0.005 +ATOM 34 CB ALA B 7 14.019 -5.979 -5.457 0.282 +ATOM 35 CA ALA B 8 17.971 -5.088 -4.331 0.015 +ATOM 36 CB ALA B 8 18.050 -4.837 -3.605 0.080 +ATOM 37 CA ALA B 9 19.308 -8.565 -5.268 0.019 +ATOM 38 CB ALA B 9 18.840 -8.444 -5.927 0.135 +ATOM 39 CA ALA B 10 23.053 -7.954 -5.176 0.000 +ATOM 40 CB ALA B 10 23.439 -7.429 -5.371 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 680.73 ENERGY -2.01920E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.345 0.454 0.386 0.001 +ATOM 3 CA ALA A 2 3.940 -3.804 0.000 0.016 +ATOM 4 CB ALA A 2 3.401 -4.225 0.281 0.022 +ATOM 5 CA ALA A 3 3.776 -3.843 -3.807 0.006 +ATOM 6 CB ALA A 3 3.359 -3.507 -4.355 0.050 +ATOM 7 CA ALA A 4 7.581 -3.583 -3.896 0.002 +ATOM 8 CB ALA A 4 8.026 -3.145 -3.511 0.020 +ATOM 9 CA ALA A 5 7.825 -6.934 -2.218 0.007 +ATOM 10 CB ALA A 5 7.579 -7.061 -1.508 0.013 +ATOM 11 CA ALA A 6 5.352 -8.382 -4.709 0.002 +ATOM 12 CB ALA A 6 4.786 -7.968 -5.017 0.017 +ATOM 13 CA ALA A 7 8.091 -8.409 -7.365 0.020 +ATOM 14 CB ALA A 7 8.631 -8.105 -7.662 0.044 +ATOM 15 CA ALA A 8 10.477 -9.977 -4.882 0.009 +ATOM 16 CB ALA A 8 10.574 -9.770 -4.212 0.009 +ATOM 17 CA ALA A 9 8.226 -12.978 -4.408 0.024 +ATOM 18 CB ALA A 9 7.582 -13.295 -4.609 0.117 +ATOM 19 CA ALA A 10 8.634 -14.110 -8.087 0.009 +ATOM 20 CB ALA A 10 8.908 -13.465 -8.400 0.015 +TER +ATOM 21 CA ALA B 1 13.428 -12.979 -9.420 0.055 +ATOM 22 CB ALA B 1 12.868 -12.544 -9.609 0.012 +ATOM 23 CA ALA B 2 16.112 -10.348 -9.702 0.022 +ATOM 24 CB ALA B 2 16.744 -10.329 -10.066 0.075 +ATOM 25 CA ALA B 3 13.951 -7.754 -11.514 0.053 +ATOM 26 CB ALA B 3 13.267 -7.951 -11.475 0.035 +ATOM 27 CA ALA B 4 13.815 -4.032 -11.973 0.046 +ATOM 28 CB ALA B 4 13.747 -3.317 -11.920 0.086 +ATOM 29 CA ALA B 5 11.044 -3.476 -9.298 0.030 +ATOM 30 CB ALA B 5 10.503 -4.004 -9.431 0.082 +ATOM 31 CA ALA B 6 11.469 -2.026 -5.814 0.017 +ATOM 32 CB ALA B 6 10.933 -1.504 -5.646 0.031 +ATOM 33 CA ALA B 7 13.404 -5.226 -4.979 0.022 +ATOM 34 CB ALA B 7 12.727 -5.541 -4.973 0.141 +ATOM 35 CA ALA B 8 17.005 -5.843 -6.082 0.016 +ATOM 36 CB ALA B 8 17.146 -5.165 -5.560 0.088 +ATOM 37 CA ALA B 9 19.549 -8.683 -5.586 0.031 +ATOM 38 CB ALA B 9 19.014 -9.000 -5.951 0.098 +ATOM 39 CA ALA B 10 23.069 -8.150 -6.750 0.000 +ATOM 40 CB ALA B 10 23.089 -7.528 -7.109 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 689.28 ENERGY -1.80059E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.248 0.254 0.601 0.008 +ATOM 3 CA ALA A 2 3.905 -3.773 0.000 0.001 +ATOM 4 CB ALA A 2 3.721 -4.360 0.491 0.007 +ATOM 5 CA ALA A 3 3.922 -3.827 -3.770 0.007 +ATOM 6 CB ALA A 3 3.797 -3.350 -4.259 0.014 +ATOM 7 CA ALA A 4 7.709 -3.688 -3.890 0.002 +ATOM 8 CB ALA A 4 8.269 -3.148 -3.981 0.002 +ATOM 9 CA ALA A 5 7.828 -7.271 -2.572 0.011 +ATOM 10 CB ALA A 5 7.474 -7.519 -1.934 0.019 +ATOM 11 CA ALA A 6 5.704 -8.363 -5.522 0.007 +ATOM 12 CB ALA A 6 5.113 -8.002 -5.864 0.007 +ATOM 13 CA ALA A 7 8.841 -8.508 -7.733 0.006 +ATOM 14 CB ALA A 7 9.573 -8.256 -7.866 0.083 +ATOM 15 CA ALA A 8 10.649 -10.405 -5.020 0.003 +ATOM 16 CB ALA A 8 10.777 -10.208 -4.354 0.010 +ATOM 17 CA ALA A 9 8.465 -13.391 -5.805 0.017 +ATOM 18 CB ALA A 9 7.949 -13.183 -5.305 0.032 +ATOM 19 CA ALA A 10 8.887 -12.762 -9.513 0.009 +ATOM 20 CB ALA A 10 9.335 -12.465 -9.928 0.013 +TER +ATOM 21 CA ALA B 1 13.649 -12.309 -9.473 0.028 +ATOM 22 CB ALA B 1 13.237 -11.834 -9.058 0.073 +ATOM 23 CA ALA B 2 16.080 -9.409 -9.902 0.022 +ATOM 24 CB ALA B 2 16.559 -9.025 -10.232 0.021 +ATOM 25 CA ALA B 3 13.674 -7.708 -12.365 0.044 +ATOM 26 CB ALA B 3 13.291 -8.329 -12.354 0.012 +ATOM 27 CA ALA B 4 13.520 -4.023 -11.347 0.006 +ATOM 28 CB ALA B 4 13.609 -3.784 -12.006 0.209 +ATOM 29 CA ALA B 5 10.499 -3.492 -9.032 0.015 +ATOM 30 CB ALA B 5 9.876 -3.908 -8.770 0.011 +ATOM 31 CA ALA B 6 12.426 -1.843 -6.248 0.003 +ATOM 32 CB ALA B 6 12.187 -1.078 -6.163 0.094 +ATOM 33 CA ALA B 7 13.603 -5.305 -4.984 0.051 +ATOM 34 CB ALA B 7 13.419 -6.060 -5.167 0.047 +ATOM 35 CA ALA B 8 16.700 -5.067 -7.277 0.025 +ATOM 36 CB ALA B 8 16.703 -4.433 -6.808 0.097 +ATOM 37 CA ALA B 9 19.315 -7.522 -5.940 0.018 +ATOM 38 CB ALA B 9 18.703 -7.776 -5.689 0.198 +ATOM 39 CA ALA B 10 22.404 -8.986 -7.602 0.000 +ATOM 40 CB ALA B 10 22.954 -8.585 -7.418 0.122 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 697.87 ENERGY -2.19190E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.333 0.171 0.531 0.006 +ATOM 3 CA ALA A 2 3.873 -3.793 0.000 0.010 +ATOM 4 CB ALA A 2 3.384 -4.206 0.330 0.005 +ATOM 5 CA ALA A 3 3.738 -3.918 -3.783 0.012 +ATOM 6 CB ALA A 3 3.504 -3.413 -4.282 0.050 +ATOM 7 CA ALA A 4 7.517 -4.249 -3.892 0.004 +ATOM 8 CB ALA A 4 8.133 -3.801 -3.995 0.039 +ATOM 9 CA ALA A 5 7.284 -7.411 -1.826 0.006 +ATOM 10 CB ALA A 5 6.924 -7.523 -1.191 0.095 +ATOM 11 CA ALA A 6 5.602 -9.113 -4.769 0.006 +ATOM 12 CB ALA A 6 5.047 -8.840 -5.067 0.009 +ATOM 13 CA ALA A 7 8.650 -8.525 -6.900 0.008 +ATOM 14 CB ALA A 7 8.935 -7.910 -6.983 0.031 +ATOM 15 CA ALA A 8 10.767 -10.711 -4.654 0.005 +ATOM 16 CB ALA A 8 11.020 -10.402 -4.071 0.032 +ATOM 17 CA ALA A 9 8.142 -13.474 -4.628 0.008 +ATOM 18 CB ALA A 9 7.463 -13.551 -4.573 0.072 +ATOM 19 CA ALA A 10 8.878 -14.211 -8.260 0.012 +ATOM 20 CB ALA A 10 8.938 -13.722 -8.822 0.059 +TER +ATOM 21 CA ALA B 1 13.710 -13.306 -7.870 0.023 +ATOM 22 CB ALA B 1 13.337 -12.684 -7.575 0.046 +ATOM 23 CA ALA B 2 15.768 -11.189 -10.284 0.024 +ATOM 24 CB ALA B 2 16.148 -11.767 -10.663 0.024 +ATOM 25 CA ALA B 3 13.060 -8.613 -10.838 0.043 +ATOM 26 CB ALA B 3 12.356 -8.741 -10.589 0.129 +ATOM 27 CA ALA B 4 12.591 -4.869 -10.477 0.015 +ATOM 28 CB ALA B 4 12.568 -4.921 -11.203 0.045 +ATOM 29 CA ALA B 5 9.878 -3.061 -8.389 0.014 +ATOM 30 CB ALA B 5 9.140 -3.289 -8.427 0.032 +ATOM 31 CA ALA B 6 12.302 -1.998 -5.780 0.012 +ATOM 32 CB ALA B 6 12.451 -1.505 -5.353 0.002 +ATOM 33 CA ALA B 7 13.585 -5.616 -5.601 0.059 +ATOM 34 CB ALA B 7 13.194 -6.168 -5.723 0.123 +ATOM 35 CA ALA B 8 16.871 -5.053 -7.648 0.008 +ATOM 36 CB ALA B 8 17.390 -4.824 -8.149 0.045 +ATOM 37 CA ALA B 9 18.769 -7.004 -4.942 0.140 +ATOM 38 CB ALA B 9 18.251 -7.416 -4.538 0.284 +ATOM 39 CA ALA B 10 21.677 -9.058 -6.171 0.000 +ATOM 40 CB ALA B 10 21.682 -9.165 -5.405 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 707.87 ENERGY -3.26942E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.228 0.242 0.553 0.005 +ATOM 3 CA ALA A 2 3.840 -3.808 0.000 0.008 +ATOM 4 CB ALA A 2 3.399 -4.304 0.324 0.068 +ATOM 5 CA ALA A 3 4.138 -4.003 -3.769 0.004 +ATOM 6 CB ALA A 3 4.151 -3.473 -4.254 0.081 +ATOM 7 CA ALA A 4 7.871 -4.504 -3.396 0.010 +ATOM 8 CB ALA A 4 8.353 -3.951 -3.323 0.012 +ATOM 9 CA ALA A 5 7.370 -7.103 -0.682 0.034 +ATOM 10 CB ALA A 5 7.149 -6.995 -0.003 0.042 +ATOM 11 CA ALA A 6 4.938 -9.010 -2.895 0.008 +ATOM 12 CB ALA A 6 4.284 -8.727 -3.051 0.043 +ATOM 13 CA ALA A 7 7.254 -8.631 -5.827 0.026 +ATOM 14 CB ALA A 7 7.510 -7.965 -6.087 0.050 +ATOM 15 CA ALA A 8 10.132 -9.533 -3.493 0.002 +ATOM 16 CB ALA A 8 10.185 -9.070 -2.890 0.113 +ATOM 17 CA ALA A 9 8.246 -12.599 -2.377 0.003 +ATOM 18 CB ALA A 9 7.606 -12.853 -2.106 0.054 +ATOM 19 CA ALA A 10 8.837 -14.263 -5.735 0.009 +ATOM 20 CB ALA A 10 8.456 -13.869 -6.206 0.018 +TER +ATOM 21 CA ALA B 1 14.310 -12.658 -5.471 0.008 +ATOM 22 CB ALA B 1 14.407 -12.272 -4.856 0.031 +ATOM 23 CA ALA B 2 14.546 -11.228 -8.982 0.017 +ATOM 24 CB ALA B 2 14.690 -11.553 -9.623 0.009 +ATOM 25 CA ALA B 3 11.638 -8.764 -8.770 0.027 +ATOM 26 CB ALA B 3 11.194 -8.626 -8.123 0.018 +ATOM 27 CA ALA B 4 12.235 -5.429 -10.397 0.024 +ATOM 28 CB ALA B 4 12.434 -5.741 -11.059 0.050 +ATOM 29 CA ALA B 5 9.843 -3.088 -8.603 0.024 +ATOM 30 CB ALA B 5 9.170 -3.288 -8.412 0.042 +ATOM 31 CA ALA B 6 12.612 -2.311 -6.098 0.030 +ATOM 32 CB ALA B 6 12.680 -1.935 -5.434 0.036 +ATOM 33 CA ALA B 7 13.355 -5.835 -4.781 0.089 +ATOM 34 CB ALA B 7 13.074 -6.555 -4.905 0.038 +ATOM 35 CA ALA B 8 16.800 -6.031 -6.385 0.074 +ATOM 36 CB ALA B 8 17.230 -5.457 -6.533 0.048 +ATOM 37 CA ALA B 9 18.708 -7.200 -3.329 0.108 +ATOM 38 CB ALA B 9 18.018 -7.613 -3.365 0.030 +ATOM 39 CA ALA B 10 22.522 -7.041 -3.916 0.000 +ATOM 40 CB ALA B 10 22.612 -7.809 -4.182 0.013 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 717.52 ENERGY -2.51152E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.224 0.216 0.547 0.011 +ATOM 3 CA ALA A 2 3.764 -3.820 0.000 0.045 +ATOM 4 CB ALA A 2 3.187 -4.019 0.425 0.022 +ATOM 5 CA ALA A 3 4.016 -3.770 -3.786 0.029 +ATOM 6 CB ALA A 3 3.891 -3.191 -4.258 0.046 +ATOM 7 CA ALA A 4 7.784 -3.886 -3.570 0.009 +ATOM 8 CB ALA A 4 8.374 -3.490 -3.725 0.075 +ATOM 9 CA ALA A 5 7.651 -6.553 -0.880 0.023 +ATOM 10 CB ALA A 5 7.450 -6.728 -0.225 0.008 +ATOM 11 CA ALA A 6 5.172 -8.632 -2.879 0.010 +ATOM 12 CB ALA A 6 4.425 -8.625 -2.674 0.060 +ATOM 13 CA ALA A 7 6.985 -7.638 -6.112 0.001 +ATOM 14 CB ALA A 7 6.948 -7.199 -6.674 0.032 +ATOM 15 CA ALA A 8 10.285 -8.735 -4.556 0.030 +ATOM 16 CB ALA A 8 10.477 -8.134 -4.121 0.009 +ATOM 17 CA ALA A 9 8.690 -11.962 -3.421 0.016 +ATOM 18 CB ALA A 9 8.034 -12.042 -3.230 0.007 +ATOM 19 CA ALA A 10 9.782 -13.772 -6.579 0.013 +ATOM 20 CB ALA A 10 10.067 -13.666 -7.242 0.035 +TER +ATOM 21 CA ALA B 1 14.130 -11.501 -6.808 0.019 +ATOM 22 CB ALA B 1 14.157 -11.097 -6.192 0.015 +ATOM 23 CA ALA B 2 14.493 -9.926 -10.206 0.009 +ATOM 24 CB ALA B 2 14.344 -10.463 -10.799 0.010 +ATOM 25 CA ALA B 3 12.235 -6.946 -9.564 0.013 +ATOM 26 CB ALA B 3 12.053 -6.874 -8.843 0.377 +ATOM 27 CA ALA B 4 12.635 -3.642 -11.325 0.017 +ATOM 28 CB ALA B 4 12.678 -3.378 -12.006 0.108 +ATOM 29 CA ALA B 5 10.398 -1.746 -8.931 0.022 +ATOM 30 CB ALA B 5 9.760 -2.075 -8.900 0.135 +ATOM 31 CA ALA B 6 13.399 -1.332 -6.647 0.021 +ATOM 32 CB ALA B 6 13.837 -1.222 -6.089 0.021 +ATOM 33 CA ALA B 7 13.889 -4.687 -4.855 0.040 +ATOM 34 CB ALA B 7 13.647 -5.401 -4.745 0.023 +ATOM 35 CA ALA B 8 17.565 -4.819 -5.562 0.133 +ATOM 36 CB ALA B 8 17.910 -4.100 -5.681 0.042 +ATOM 37 CA ALA B 9 19.872 -6.828 -3.372 0.038 +ATOM 38 CB ALA B 9 19.611 -7.333 -2.922 0.016 +ATOM 39 CA ALA B 10 22.649 -5.617 -5.737 0.000 +ATOM 40 CB ALA B 10 22.324 -6.038 -6.099 0.051 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 726.53 ENERGY -2.09118E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.264 0.296 0.499 0.007 +ATOM 3 CA ALA A 2 3.745 -3.782 0.000 0.008 +ATOM 4 CB ALA A 2 3.478 -4.410 0.314 0.038 +ATOM 5 CA ALA A 3 2.781 -3.740 -3.634 0.009 +ATOM 6 CB ALA A 3 2.178 -3.334 -3.813 0.045 +ATOM 7 CA ALA A 4 6.395 -2.897 -4.514 0.040 +ATOM 8 CB ALA A 4 6.795 -2.279 -4.309 0.113 +ATOM 9 CA ALA A 5 7.404 -6.063 -2.657 0.023 +ATOM 10 CB ALA A 5 7.190 -6.107 -1.976 0.007 +ATOM 11 CA ALA A 6 5.418 -8.069 -5.140 0.010 +ATOM 12 CB ALA A 6 4.795 -7.691 -5.450 0.010 +ATOM 13 CA ALA A 7 7.690 -6.656 -7.840 0.012 +ATOM 14 CB ALA A 7 7.861 -5.966 -7.909 0.006 +ATOM 15 CA ALA A 8 10.658 -8.148 -6.015 0.013 +ATOM 16 CB ALA A 8 11.095 -8.186 -5.512 0.051 +ATOM 17 CA ALA A 9 9.075 -11.558 -5.915 0.013 +ATOM 18 CB ALA A 9 8.330 -11.533 -5.779 0.019 +ATOM 19 CA ALA A 10 9.697 -11.988 -9.657 0.002 +ATOM 20 CB ALA A 10 9.557 -11.519 -10.208 0.053 +TER +ATOM 21 CA ALA B 1 14.082 -9.531 -9.381 0.027 +ATOM 22 CB ALA B 1 14.132 -8.990 -8.936 0.085 +ATOM 23 CA ALA B 2 14.245 -7.244 -12.295 0.019 +ATOM 24 CB ALA B 2 14.095 -7.341 -13.043 0.055 +ATOM 25 CA ALA B 3 12.735 -4.277 -10.510 0.076 +ATOM 26 CB ALA B 3 13.129 -3.993 -9.874 0.034 +ATOM 27 CA ALA B 4 12.676 -0.799 -12.074 0.099 +ATOM 28 CB ALA B 4 12.783 -0.257 -12.567 0.041 +ATOM 29 CA ALA B 5 10.543 -0.189 -9.000 0.064 +ATOM 30 CB ALA B 5 10.176 -0.749 -9.267 0.088 +ATOM 31 CA ALA B 6 13.476 0.493 -6.701 0.015 +ATOM 32 CB ALA B 6 13.412 1.237 -6.397 0.037 +ATOM 33 CA ALA B 7 14.200 -2.688 -4.753 0.017 +ATOM 34 CB ALA B 7 14.037 -3.355 -4.911 0.026 +ATOM 35 CA ALA B 8 17.784 -3.150 -5.597 0.002 +ATOM 36 CB ALA B 8 17.922 -2.673 -5.020 0.071 +ATOM 37 CA ALA B 9 20.676 -5.596 -5.589 0.106 +ATOM 38 CB ALA B 9 20.890 -6.272 -5.812 0.033 +ATOM 39 CA ALA B 10 24.230 -4.883 -6.672 0.000 +ATOM 40 CB ALA B 10 24.795 -4.433 -6.626 0.168 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 733.66 ENERGY -2.14899E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.198 0.205 0.538 0.039 +ATOM 3 CA ALA A 2 3.942 -3.779 0.000 0.002 +ATOM 4 CB ALA A 2 3.653 -4.226 0.531 0.048 +ATOM 5 CA ALA A 3 2.577 -3.960 -3.517 0.019 +ATOM 6 CB ALA A 3 1.950 -3.830 -3.915 0.001 +ATOM 7 CA ALA A 4 5.965 -2.975 -4.878 0.018 +ATOM 8 CB ALA A 4 6.250 -2.335 -4.714 0.022 +ATOM 9 CA ALA A 5 7.626 -5.688 -2.848 0.004 +ATOM 10 CB ALA A 5 7.541 -5.896 -2.180 0.035 +ATOM 11 CA ALA A 6 5.996 -8.395 -4.945 0.004 +ATOM 12 CB ALA A 6 5.278 -8.486 -4.913 0.057 +ATOM 13 CA ALA A 7 8.393 -7.485 -7.779 0.013 +ATOM 14 CB ALA A 7 8.552 -6.760 -8.035 0.007 +ATOM 15 CA ALA A 8 11.254 -8.597 -5.589 0.016 +ATOM 16 CB ALA A 8 11.149 -8.031 -5.183 0.011 +ATOM 17 CA ALA A 9 9.546 -11.972 -5.047 0.009 +ATOM 18 CB ALA A 9 9.019 -12.312 -4.630 0.026 +ATOM 19 CA ALA A 10 9.074 -12.560 -8.754 0.012 +ATOM 20 CB ALA A 10 8.676 -11.911 -8.986 0.025 +TER +ATOM 21 CA ALA B 1 15.019 -10.472 -9.090 0.015 +ATOM 22 CB ALA B 1 15.614 -9.933 -8.978 0.065 +ATOM 23 CA ALA B 2 15.117 -7.913 -11.941 0.008 +ATOM 24 CB ALA B 2 14.722 -8.284 -12.518 0.041 +ATOM 25 CA ALA B 3 13.129 -4.977 -10.359 0.033 +ATOM 26 CB ALA B 3 13.703 -4.999 -9.848 0.060 +ATOM 27 CA ALA B 4 13.075 -1.587 -11.953 0.005 +ATOM 28 CB ALA B 4 13.243 -1.231 -12.594 0.225 +ATOM 29 CA ALA B 5 10.720 -0.462 -9.233 0.025 +ATOM 30 CB ALA B 5 10.182 -0.405 -8.751 0.015 +ATOM 31 CA ALA B 6 13.160 0.211 -6.406 0.021 +ATOM 32 CB ALA B 6 12.801 0.705 -5.993 0.107 +ATOM 33 CA ALA B 7 15.568 -2.641 -5.634 0.077 +ATOM 34 CB ALA B 7 15.190 -3.200 -5.838 0.153 +ATOM 35 CA ALA B 8 19.216 -2.215 -6.522 0.009 +ATOM 36 CB ALA B 8 19.823 -1.911 -6.198 0.055 +ATOM 37 CA ALA B 9 21.065 -5.458 -5.660 0.060 +ATOM 38 CB ALA B 9 20.654 -6.048 -5.487 0.036 +ATOM 39 CA ALA B 10 24.832 -5.855 -5.863 0.000 +ATOM 40 CB ALA B 10 25.575 -5.455 -5.881 0.006 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 741.83 ENERGY -1.85856E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.235 0.351 0.581 0.012 +ATOM 3 CA ALA A 2 4.040 -3.778 0.000 0.020 +ATOM 4 CB ALA A 2 3.780 -4.220 0.426 0.014 +ATOM 5 CA ALA A 3 2.694 -4.043 -3.512 0.012 +ATOM 6 CB ALA A 3 2.188 -3.634 -3.827 0.077 +ATOM 7 CA ALA A 4 6.078 -3.036 -4.971 0.033 +ATOM 8 CB ALA A 4 6.493 -2.404 -4.919 0.059 +ATOM 9 CA ALA A 5 7.680 -5.281 -2.378 0.046 +ATOM 10 CB ALA A 5 7.476 -5.348 -1.661 0.010 +ATOM 11 CA ALA A 6 5.978 -8.256 -3.933 0.010 +ATOM 12 CB ALA A 6 5.225 -8.296 -3.843 0.018 +ATOM 13 CA ALA A 7 8.073 -7.735 -7.084 0.011 +ATOM 14 CB ALA A 7 8.051 -7.146 -7.510 0.096 +ATOM 15 CA ALA A 8 11.339 -7.894 -5.182 0.011 +ATOM 16 CB ALA A 8 11.707 -7.883 -4.569 0.110 +ATOM 17 CA ALA A 9 10.369 -11.363 -3.844 0.053 +ATOM 18 CB ALA A 9 9.848 -11.515 -3.429 0.083 +ATOM 19 CA ALA A 10 9.548 -12.650 -7.311 0.033 +ATOM 20 CB ALA A 10 9.367 -12.286 -7.907 0.010 +TER +ATOM 21 CA ALA B 1 15.345 -11.878 -8.737 0.011 +ATOM 22 CB ALA B 1 15.855 -11.598 -8.163 0.004 +ATOM 23 CA ALA B 2 15.127 -8.661 -10.838 0.012 +ATOM 24 CB ALA B 2 15.291 -8.315 -11.357 0.015 +ATOM 25 CA ALA B 3 13.442 -5.307 -10.115 0.010 +ATOM 26 CB ALA B 3 13.406 -4.891 -9.431 0.070 +ATOM 27 CA ALA B 4 12.809 -1.813 -11.437 0.039 +ATOM 28 CB ALA B 4 12.996 -1.810 -12.237 0.090 +ATOM 29 CA ALA B 5 11.092 -1.012 -8.147 0.005 +ATOM 30 CB ALA B 5 10.990 -1.574 -7.698 0.005 +ATOM 31 CA ALA B 6 13.710 0.798 -6.088 0.038 +ATOM 32 CB ALA B 6 13.752 1.275 -5.487 0.004 +ATOM 33 CA ALA B 7 16.175 -2.052 -6.649 0.009 +ATOM 34 CB ALA B 7 15.758 -2.086 -7.256 0.002 +ATOM 35 CA ALA B 8 19.846 -1.767 -7.068 0.011 +ATOM 36 CB ALA B 8 20.284 -1.252 -6.777 0.061 +ATOM 37 CA ALA B 9 21.593 -4.650 -5.267 0.019 +ATOM 38 CB ALA B 9 21.043 -5.230 -5.114 0.095 +ATOM 39 CA ALA B 10 25.114 -6.046 -5.164 0.000 +ATOM 40 CB ALA B 10 25.248 -6.420 -4.457 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 751.83 ENERGY -2.43152E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.287 0.322 0.582 0.009 +ATOM 3 CA ALA A 2 3.879 -3.799 0.000 0.012 +ATOM 4 CB ALA A 2 3.718 -4.368 0.359 0.003 +ATOM 5 CA ALA A 3 2.936 -3.888 -3.652 0.005 +ATOM 6 CB ALA A 3 2.762 -3.511 -4.282 0.102 +ATOM 7 CA ALA A 4 6.428 -2.919 -4.653 0.017 +ATOM 8 CB ALA A 4 6.808 -2.290 -4.829 0.057 +ATOM 9 CA ALA A 5 7.778 -5.425 -2.126 0.005 +ATOM 10 CB ALA A 5 7.523 -5.642 -1.485 0.143 +ATOM 11 CA ALA A 6 5.464 -8.054 -3.536 0.016 +ATOM 12 CB ALA A 6 4.756 -8.189 -3.696 0.005 +ATOM 13 CA ALA A 7 7.029 -7.318 -6.894 0.030 +ATOM 14 CB ALA A 7 6.956 -6.540 -6.854 0.049 +ATOM 15 CA ALA A 8 10.415 -8.033 -5.403 0.012 +ATOM 16 CB ALA A 8 10.389 -7.371 -4.991 0.117 +ATOM 17 CA ALA A 9 9.472 -11.656 -4.798 0.014 +ATOM 18 CB ALA A 9 8.716 -11.734 -4.842 0.003 +ATOM 19 CA ALA A 10 9.654 -12.276 -8.544 0.038 +ATOM 20 CB ALA A 10 9.330 -11.987 -9.142 0.090 +TER +ATOM 21 CA ALA B 1 14.451 -10.835 -8.681 0.028 +ATOM 22 CB ALA B 1 14.208 -10.563 -8.114 0.007 +ATOM 23 CA ALA B 2 14.311 -7.741 -10.922 0.023 +ATOM 24 CB ALA B 2 13.923 -7.751 -11.627 0.219 +ATOM 25 CA ALA B 3 12.887 -5.040 -8.713 0.009 +ATOM 26 CB ALA B 3 12.834 -4.514 -8.111 0.013 +ATOM 27 CA ALA B 4 11.916 -1.976 -10.731 0.006 +ATOM 28 CB ALA B 4 11.928 -2.539 -11.277 0.168 +ATOM 29 CA ALA B 5 10.721 -0.606 -7.469 0.034 +ATOM 30 CB ALA B 5 10.535 -1.030 -6.869 0.040 +ATOM 31 CA ALA B 6 14.023 1.232 -7.957 0.017 +ATOM 32 CB ALA B 6 13.867 1.932 -7.814 0.030 +ATOM 33 CA ALA B 7 16.485 -1.361 -6.556 0.033 +ATOM 34 CB ALA B 7 16.456 -2.084 -6.785 0.006 +ATOM 35 CA ALA B 8 20.172 -1.255 -5.811 0.011 +ATOM 36 CB ALA B 8 20.219 -0.578 -5.396 0.063 +ATOM 37 CA ALA B 9 22.037 -4.593 -5.211 0.038 +ATOM 38 CB ALA B 9 21.988 -5.225 -5.567 0.142 +ATOM 39 CA ALA B 10 25.786 -4.491 -4.616 0.000 +ATOM 40 CB ALA B 10 25.715 -4.721 -3.900 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 761.83 ENERGY -2.41501E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.042 +ATOM 2 CB ALA A 1 4.221 0.265 0.492 0.035 +ATOM 3 CA ALA A 2 3.888 -3.793 0.000 0.030 +ATOM 4 CB ALA A 2 3.441 -4.341 0.035 0.006 +ATOM 5 CA ALA A 3 3.683 -3.952 -3.816 0.003 +ATOM 6 CB ALA A 3 3.295 -3.541 -4.294 0.032 +ATOM 7 CA ALA A 4 7.439 -3.458 -4.073 0.008 +ATOM 8 CB ALA A 4 7.987 -3.046 -3.757 0.002 +ATOM 9 CA ALA A 5 8.259 -6.794 -2.445 0.023 +ATOM 10 CB ALA A 5 8.341 -6.957 -1.713 0.053 +ATOM 11 CA ALA A 6 5.320 -8.371 -4.234 0.005 +ATOM 12 CB ALA A 6 4.578 -8.507 -4.248 0.064 +ATOM 13 CA ALA A 7 6.440 -6.790 -7.505 0.008 +ATOM 14 CB ALA A 7 6.362 -6.089 -7.714 0.053 +ATOM 15 CA ALA A 8 10.085 -7.431 -6.559 0.018 +ATOM 16 CB ALA A 8 10.536 -6.916 -6.201 0.076 +ATOM 17 CA ALA A 9 9.384 -11.122 -6.450 0.000 +ATOM 18 CB ALA A 9 8.685 -11.192 -6.117 0.086 +ATOM 19 CA ALA A 10 9.697 -11.403 -10.254 0.019 +ATOM 20 CB ALA A 10 9.181 -10.910 -10.417 0.033 +TER +ATOM 21 CA ALA B 1 15.118 -9.533 -8.567 0.032 +ATOM 22 CB ALA B 1 15.720 -9.202 -8.356 0.149 +ATOM 23 CA ALA B 2 12.772 -7.728 -10.840 0.057 +ATOM 24 CB ALA B 2 12.124 -7.992 -10.948 0.077 +ATOM 25 CA ALA B 3 12.569 -4.402 -8.919 0.048 +ATOM 26 CB ALA B 3 13.127 -4.303 -8.312 0.054 +ATOM 27 CA ALA B 4 11.406 -1.599 -11.153 0.010 +ATOM 28 CB ALA B 4 10.791 -1.411 -11.518 0.013 +ATOM 29 CA ALA B 5 11.109 0.584 -8.067 0.015 +ATOM 30 CB ALA B 5 10.424 0.482 -7.674 0.070 +ATOM 31 CA ALA B 6 14.747 1.381 -7.388 0.012 +ATOM 32 CB ALA B 6 14.968 1.995 -7.024 0.024 +ATOM 33 CA ALA B 7 17.459 -1.029 -6.509 0.024 +ATOM 34 CB ALA B 7 17.209 -1.168 -7.163 0.056 +ATOM 35 CA ALA B 8 20.904 -1.098 -4.942 0.015 +ATOM 36 CB ALA B 8 20.494 -0.801 -4.342 0.009 +ATOM 37 CA ALA B 9 23.500 -3.806 -5.423 0.030 +ATOM 38 CB ALA B 9 23.186 -4.178 -6.008 0.114 +ATOM 39 CA ALA B 10 26.617 -3.171 -3.447 0.000 +ATOM 40 CB ALA B 10 27.031 -3.623 -3.913 0.112 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 771.83 ENERGY -2.58305E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.046 +ATOM 2 CB ALA A 1 4.198 0.514 0.302 0.044 +ATOM 3 CA ALA A 2 3.972 -3.808 0.000 0.012 +ATOM 4 CB ALA A 2 3.754 -4.444 0.327 0.013 +ATOM 5 CA ALA A 3 3.068 -3.825 -3.709 0.008 +ATOM 6 CB ALA A 3 2.876 -3.751 -4.440 0.048 +ATOM 7 CA ALA A 4 6.801 -3.853 -4.447 0.004 +ATOM 8 CB ALA A 4 7.267 -3.304 -4.212 0.019 +ATOM 9 CA ALA A 5 7.078 -7.208 -2.702 0.015 +ATOM 10 CB ALA A 5 7.044 -6.982 -1.945 0.027 +ATOM 11 CA ALA A 6 4.744 -8.830 -5.219 0.025 +ATOM 12 CB ALA A 6 4.096 -8.436 -5.102 0.015 +ATOM 13 CA ALA A 7 6.609 -7.186 -8.045 0.021 +ATOM 14 CB ALA A 7 6.738 -6.480 -8.139 0.106 +ATOM 15 CA ALA A 8 9.777 -8.619 -6.594 0.026 +ATOM 16 CB ALA A 8 10.026 -8.417 -5.923 0.007 +ATOM 17 CA ALA A 9 8.133 -12.013 -6.479 0.017 +ATOM 18 CB ALA A 9 7.588 -11.593 -6.227 0.066 +ATOM 19 CA ALA A 10 8.427 -12.422 -10.228 0.027 +ATOM 20 CB ALA A 10 8.408 -11.786 -10.517 0.033 +TER +ATOM 21 CA ALA B 1 15.332 -10.183 -9.268 0.040 +ATOM 22 CB ALA B 1 16.112 -10.115 -9.270 0.022 +ATOM 23 CA ALA B 2 13.076 -7.663 -10.977 0.025 +ATOM 24 CB ALA B 2 12.440 -7.773 -11.300 0.044 +ATOM 25 CA ALA B 3 13.209 -3.914 -10.706 0.050 +ATOM 26 CB ALA B 3 13.832 -3.543 -10.745 0.053 +ATOM 27 CA ALA B 4 11.516 -0.767 -11.838 0.029 +ATOM 28 CB ALA B 4 10.879 -0.356 -11.827 0.054 +ATOM 29 CA ALA B 5 11.190 0.247 -8.211 0.032 +ATOM 30 CB ALA B 5 10.721 -0.334 -8.280 0.010 +ATOM 31 CA ALA B 6 14.944 0.604 -7.986 0.018 +ATOM 32 CB ALA B 6 15.411 0.969 -7.573 0.029 +ATOM 33 CA ALA B 7 17.413 -1.981 -6.633 0.047 +ATOM 34 CB ALA B 7 17.006 -2.553 -6.942 0.067 +ATOM 35 CA ALA B 8 21.026 -1.012 -6.255 0.011 +ATOM 36 CB ALA B 8 20.934 -0.281 -6.388 0.155 +ATOM 37 CA ALA B 9 23.523 -3.270 -4.470 0.032 +ATOM 38 CB ALA B 9 23.434 -3.585 -5.144 0.116 +ATOM 39 CA ALA B 10 27.076 -1.810 -4.388 0.000 +ATOM 40 CB ALA B 10 27.092 -1.510 -5.043 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 781.83 ENERGY -1.78055E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.177 0.604 0.134 0.031 +ATOM 3 CA ALA A 2 4.048 -3.764 0.000 0.027 +ATOM 4 CB ALA A 2 3.587 -4.277 0.399 0.011 +ATOM 5 CA ALA A 3 3.109 -3.880 -3.715 0.028 +ATOM 6 CB ALA A 3 2.618 -3.473 -4.021 0.023 +ATOM 7 CA ALA A 4 6.802 -4.195 -4.564 0.002 +ATOM 8 CB ALA A 4 7.251 -3.669 -4.552 0.051 +ATOM 9 CA ALA A 5 7.031 -6.829 -1.843 0.035 +ATOM 10 CB ALA A 5 6.910 -7.111 -1.121 0.030 +ATOM 11 CA ALA A 6 4.343 -8.837 -3.607 0.013 +ATOM 12 CB ALA A 6 3.787 -8.572 -4.029 0.057 +ATOM 13 CA ALA A 7 6.782 -9.660 -6.444 0.022 +ATOM 14 CB ALA A 7 6.811 -9.241 -7.069 0.047 +ATOM 15 CA ALA A 8 9.447 -10.568 -3.904 0.033 +ATOM 16 CB ALA A 8 9.569 -10.021 -3.392 0.003 +ATOM 17 CA ALA A 9 7.693 -13.895 -3.318 0.010 +ATOM 18 CB ALA A 9 7.156 -13.595 -2.945 0.046 +ATOM 19 CA ALA A 10 8.088 -14.842 -6.994 0.002 +ATOM 20 CB ALA A 10 7.604 -14.350 -7.388 0.051 +TER +ATOM 21 CA ALA B 1 15.065 -12.234 -8.568 0.018 +ATOM 22 CB ALA B 1 15.767 -12.535 -8.932 0.036 +ATOM 23 CA ALA B 2 13.287 -9.283 -10.209 0.002 +ATOM 24 CB ALA B 2 12.631 -8.985 -10.147 0.146 +ATOM 25 CA ALA B 3 15.119 -5.938 -9.947 0.026 +ATOM 26 CB ALA B 3 15.535 -5.405 -10.233 0.048 +ATOM 27 CA ALA B 4 12.058 -4.479 -11.713 0.021 +ATOM 28 CB ALA B 4 11.541 -4.952 -11.575 0.009 +ATOM 29 CA ALA B 5 12.032 -1.458 -9.412 0.012 +ATOM 30 CB ALA B 5 11.365 -1.746 -9.382 0.158 +ATOM 31 CA ALA B 6 15.780 -1.303 -8.888 0.008 +ATOM 32 CB ALA B 6 16.332 -0.751 -9.055 0.116 +ATOM 33 CA ALA B 7 17.597 -3.032 -6.025 0.018 +ATOM 34 CB ALA B 7 17.170 -3.681 -5.929 0.028 +ATOM 35 CA ALA B 8 21.006 -2.589 -7.598 0.022 +ATOM 36 CB ALA B 8 20.676 -2.113 -8.096 0.100 +ATOM 37 CA ALA B 9 23.874 -2.270 -5.141 0.055 +ATOM 38 CB ALA B 9 23.930 -2.991 -4.821 0.050 +ATOM 39 CA ALA B 10 27.596 -2.318 -5.072 0.000 +ATOM 40 CB ALA B 10 27.643 -1.685 -4.860 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 790.49 ENERGY -1.16877E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.037 +ATOM 2 CB ALA A 1 4.288 0.520 0.283 0.017 +ATOM 3 CA ALA A 2 3.729 -3.766 0.000 0.019 +ATOM 4 CB ALA A 2 3.221 -4.243 0.246 0.007 +ATOM 5 CA ALA A 3 3.217 -3.918 -3.779 0.002 +ATOM 6 CB ALA A 3 2.956 -3.480 -4.286 0.011 +ATOM 7 CA ALA A 4 6.950 -4.396 -4.257 0.008 +ATOM 8 CB ALA A 4 7.433 -4.055 -4.646 0.003 +ATOM 9 CA ALA A 5 7.007 -6.532 -1.127 0.024 +ATOM 10 CB ALA A 5 6.893 -6.179 -0.458 0.040 +ATOM 11 CA ALA A 6 4.281 -8.734 -2.652 0.012 +ATOM 12 CB ALA A 6 3.602 -8.395 -2.755 0.013 +ATOM 13 CA ALA A 7 6.661 -9.655 -5.478 0.012 +ATOM 14 CB ALA A 7 6.994 -9.312 -6.034 0.017 +ATOM 15 CA ALA A 8 9.309 -10.661 -2.907 0.006 +ATOM 16 CB ALA A 8 9.618 -10.082 -2.571 0.077 +ATOM 17 CA ALA A 9 6.998 -13.333 -1.415 0.022 +ATOM 18 CB ALA A 9 6.315 -13.520 -1.245 0.029 +ATOM 19 CA ALA A 10 7.119 -15.202 -4.743 0.001 +ATOM 20 CB ALA A 10 6.701 -14.889 -5.265 0.093 +TER +ATOM 21 CA ALA B 1 14.576 -12.881 -8.162 0.014 +ATOM 22 CB ALA B 1 14.968 -12.809 -8.753 0.017 +ATOM 23 CA ALA B 2 12.831 -9.489 -8.227 0.015 +ATOM 24 CB ALA B 2 13.132 -9.563 -7.623 0.050 +ATOM 25 CA ALA B 3 15.390 -7.303 -9.900 0.008 +ATOM 26 CB ALA B 3 16.068 -7.491 -10.122 0.065 +ATOM 27 CA ALA B 4 12.765 -5.178 -11.714 0.013 +ATOM 28 CB ALA B 4 12.654 -5.593 -12.201 0.055 +ATOM 29 CA ALA B 5 12.475 -2.166 -9.526 0.037 +ATOM 30 CB ALA B 5 11.994 -2.544 -9.010 0.180 +ATOM 31 CA ALA B 6 16.237 -1.729 -9.696 0.070 +ATOM 32 CB ALA B 6 15.826 -1.031 -9.729 0.042 +ATOM 33 CA ALA B 7 18.060 -2.322 -6.436 0.044 +ATOM 34 CB ALA B 7 17.633 -2.975 -6.589 0.006 +ATOM 35 CA ALA B 8 21.695 -2.482 -7.492 0.003 +ATOM 36 CB ALA B 8 21.691 -1.898 -7.940 0.152 +ATOM 37 CA ALA B 9 23.992 -2.000 -4.460 0.005 +ATOM 38 CB ALA B 9 23.573 -2.127 -3.960 0.021 +ATOM 39 CA ALA B 10 27.556 -1.853 -5.702 0.000 +ATOM 40 CB ALA B 10 28.128 -1.335 -5.845 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 799.00 ENERGY -2.59785E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.274 0.264 0.505 0.019 +ATOM 3 CA ALA A 2 3.837 -3.758 0.000 0.005 +ATOM 4 CB ALA A 2 3.246 -4.159 0.070 0.009 +ATOM 5 CA ALA A 3 3.976 -3.649 -3.768 0.006 +ATOM 6 CB ALA A 3 3.662 -3.047 -4.034 0.074 +ATOM 7 CA ALA A 4 7.776 -3.914 -3.688 0.011 +ATOM 8 CB ALA A 4 8.322 -3.446 -3.660 0.020 +ATOM 9 CA ALA A 5 7.430 -6.787 -1.287 0.000 +ATOM 10 CB ALA A 5 7.526 -6.849 -0.554 0.031 +ATOM 11 CA ALA A 6 4.625 -8.206 -3.414 0.010 +ATOM 12 CB ALA A 6 3.895 -8.424 -3.528 0.005 +ATOM 13 CA ALA A 7 6.739 -7.659 -6.500 0.001 +ATOM 14 CB ALA A 7 6.948 -7.081 -6.908 0.031 +ATOM 15 CA ALA A 8 9.631 -9.533 -4.901 0.002 +ATOM 16 CB ALA A 8 10.151 -9.802 -4.462 0.040 +ATOM 17 CA ALA A 9 7.373 -12.092 -3.275 0.003 +ATOM 18 CB ALA A 9 6.680 -11.878 -3.087 0.002 +ATOM 19 CA ALA A 10 6.953 -13.854 -6.636 0.018 +ATOM 20 CB ALA A 10 6.425 -13.784 -7.189 0.006 +TER +ATOM 21 CA ALA B 1 14.225 -10.615 -10.213 0.025 +ATOM 22 CB ALA B 1 14.624 -10.168 -10.611 0.013 +ATOM 23 CA ALA B 2 12.977 -7.222 -9.155 0.031 +ATOM 24 CB ALA B 2 12.974 -6.948 -8.510 0.057 +ATOM 25 CA ALA B 3 15.692 -5.326 -11.001 0.019 +ATOM 26 CB ALA B 3 15.957 -5.733 -11.563 0.097 +ATOM 27 CA ALA B 4 13.210 -2.777 -12.326 0.028 +ATOM 28 CB ALA B 4 13.166 -3.347 -12.786 0.104 +ATOM 29 CA ALA B 5 13.341 -1.232 -8.813 0.042 +ATOM 30 CB ALA B 5 13.335 -1.498 -8.246 0.028 +ATOM 31 CA ALA B 6 16.279 1.062 -8.895 0.036 +ATOM 32 CB ALA B 6 15.899 1.728 -8.834 0.022 +ATOM 33 CA ALA B 7 18.960 0.004 -6.423 0.103 +ATOM 34 CB ALA B 7 18.762 -0.680 -6.640 0.052 +ATOM 35 CA ALA B 8 22.629 0.787 -6.172 0.013 +ATOM 36 CB ALA B 8 22.415 1.525 -6.257 0.048 +ATOM 37 CA ALA B 9 25.257 -0.769 -3.921 0.036 +ATOM 38 CB ALA B 9 25.048 -1.213 -3.302 0.005 +ATOM 39 CA ALA B 10 28.882 -0.420 -4.912 0.000 +ATOM 40 CB ALA B 10 29.477 -0.562 -4.507 0.073 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 806.38 ENERGY -2.11778E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.206 0.192 0.612 0.009 +ATOM 3 CA ALA A 2 3.728 -3.770 0.000 0.006 +ATOM 4 CB ALA A 2 3.135 -4.175 0.262 0.015 +ATOM 5 CA ALA A 3 3.932 -3.778 -3.773 0.009 +ATOM 6 CB ALA A 3 3.761 -3.541 -4.471 0.029 +ATOM 7 CA ALA A 4 7.695 -4.282 -3.562 0.030 +ATOM 8 CB ALA A 4 8.361 -4.070 -3.282 0.012 +ATOM 9 CA ALA A 5 7.299 -7.341 -1.345 0.003 +ATOM 10 CB ALA A 5 6.936 -7.432 -0.656 0.010 +ATOM 11 CA ALA A 6 4.557 -8.707 -3.608 0.011 +ATOM 12 CB ALA A 6 3.928 -8.538 -3.303 0.112 +ATOM 13 CA ALA A 7 6.640 -7.908 -6.721 0.010 +ATOM 14 CB ALA A 7 6.892 -7.273 -6.982 0.019 +ATOM 15 CA ALA A 8 9.722 -9.536 -5.161 0.007 +ATOM 16 CB ALA A 8 9.803 -8.826 -5.074 0.046 +ATOM 17 CA ALA A 9 7.616 -12.418 -3.882 0.003 +ATOM 18 CB ALA A 9 6.933 -12.278 -3.525 0.013 +ATOM 19 CA ALA A 10 6.841 -13.428 -7.507 0.039 +ATOM 20 CB ALA A 10 6.629 -13.072 -8.122 0.023 +TER +ATOM 21 CA ALA B 1 13.293 -10.315 -10.679 0.031 +ATOM 22 CB ALA B 1 13.521 -10.868 -11.160 0.095 +ATOM 23 CA ALA B 2 12.926 -6.674 -9.651 0.036 +ATOM 24 CB ALA B 2 12.521 -6.419 -9.227 0.050 +ATOM 25 CA ALA B 3 15.762 -4.842 -11.514 0.025 +ATOM 26 CB ALA B 3 16.393 -5.178 -11.881 0.032 +ATOM 27 CA ALA B 4 13.542 -1.788 -12.317 0.019 +ATOM 28 CB ALA B 4 12.915 -1.725 -12.469 0.004 +ATOM 29 CA ALA B 5 13.350 -1.294 -8.592 0.039 +ATOM 30 CB ALA B 5 13.126 -2.021 -8.610 0.025 +ATOM 31 CA ALA B 6 16.445 0.865 -8.216 0.049 +ATOM 32 CB ALA B 6 16.609 1.576 -8.277 0.061 +ATOM 33 CA ALA B 7 19.765 0.109 -6.514 0.021 +ATOM 34 CB ALA B 7 19.630 -0.569 -6.523 0.033 +ATOM 35 CA ALA B 8 22.791 2.156 -5.476 0.009 +ATOM 36 CB ALA B 8 23.006 2.724 -5.002 0.067 +ATOM 37 CA ALA B 9 25.443 -0.346 -4.513 0.041 +ATOM 38 CB ALA B 9 25.371 -1.019 -4.903 0.081 +ATOM 39 CA ALA B 10 29.128 0.013 -3.631 0.000 +ATOM 40 CB ALA B 10 29.283 -0.043 -2.894 0.109 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 815.40 ENERGY -2.20716E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.208 0.281 0.558 0.015 +ATOM 3 CA ALA A 2 3.492 -3.809 0.000 0.015 +ATOM 4 CB ALA A 2 3.148 -4.305 0.383 0.019 +ATOM 5 CA ALA A 3 3.209 -3.880 -3.799 0.019 +ATOM 6 CB ALA A 3 2.708 -3.632 -4.252 0.022 +ATOM 7 CA ALA A 4 6.948 -4.234 -4.007 0.010 +ATOM 8 CB ALA A 4 7.476 -3.763 -3.808 0.018 +ATOM 9 CA ALA A 5 6.676 -7.028 -1.470 0.039 +ATOM 10 CB ALA A 5 6.378 -6.893 -0.838 0.015 +ATOM 11 CA ALA A 6 4.183 -8.728 -3.744 0.001 +ATOM 12 CB ALA A 6 3.524 -8.450 -3.633 0.004 +ATOM 13 CA ALA A 7 6.523 -8.045 -6.631 0.034 +ATOM 14 CB ALA A 7 6.654 -7.335 -6.850 0.025 +ATOM 15 CA ALA A 8 9.276 -9.665 -4.594 0.006 +ATOM 16 CB ALA A 8 9.593 -9.331 -4.005 0.019 +ATOM 17 CA ALA A 9 7.275 -12.891 -4.266 0.012 +ATOM 18 CB ALA A 9 6.825 -12.614 -3.684 0.009 +ATOM 19 CA ALA A 10 6.905 -13.251 -8.099 0.024 +ATOM 20 CB ALA A 10 6.716 -12.530 -7.980 0.015 +TER +ATOM 21 CA ALA B 1 12.580 -10.204 -10.230 0.002 +ATOM 22 CB ALA B 1 12.716 -10.902 -10.464 0.025 +ATOM 23 CA ALA B 2 12.242 -6.605 -11.307 0.030 +ATOM 24 CB ALA B 2 11.743 -6.252 -10.706 0.012 +ATOM 25 CA ALA B 3 15.448 -4.649 -11.677 0.010 +ATOM 26 CB ALA B 3 15.949 -4.931 -11.980 0.007 +ATOM 27 CA ALA B 4 13.774 -1.238 -12.026 0.016 +ATOM 28 CB ALA B 4 13.025 -1.230 -11.907 0.042 +ATOM 29 CA ALA B 5 13.581 -1.044 -8.197 0.010 +ATOM 30 CB ALA B 5 13.360 -1.649 -7.802 0.034 +ATOM 31 CA ALA B 6 16.740 1.182 -7.538 0.035 +ATOM 32 CB ALA B 6 17.025 1.475 -6.923 0.030 +ATOM 33 CA ALA B 7 20.076 -0.584 -7.162 0.038 +ATOM 34 CB ALA B 7 19.977 -0.972 -7.814 0.171 +ATOM 35 CA ALA B 8 22.214 2.211 -5.787 0.039 +ATOM 36 CB ALA B 8 22.080 2.471 -5.188 0.035 +ATOM 37 CA ALA B 9 25.118 0.178 -4.490 0.053 +ATOM 38 CB ALA B 9 25.283 -0.521 -4.767 0.032 +ATOM 39 CA ALA B 10 28.215 2.004 -3.163 0.000 +ATOM 40 CB ALA B 10 28.904 2.206 -3.135 0.200 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 825.40 ENERGY -1.79304E+01 +HELIX 1 H1 ALA 5 D 11 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.257 0.197 0.553 0.041 +ATOM 3 CA ALA A 2 3.777 -3.777 0.000 0.007 +ATOM 4 CB ALA A 2 3.440 -4.335 0.341 0.033 +ATOM 5 CA ALA A 3 3.755 -3.871 -3.790 0.001 +ATOM 6 CB ALA A 3 3.526 -3.316 -4.256 0.066 +ATOM 7 CA ALA A 4 7.529 -3.319 -3.845 0.006 +ATOM 8 CB ALA A 4 7.921 -2.811 -3.404 0.029 +ATOM 9 CA ALA A 5 8.130 -6.625 -2.056 0.005 +ATOM 10 CB ALA A 5 7.895 -6.575 -1.377 0.011 +ATOM 11 CA ALA A 6 5.449 -8.188 -4.184 0.002 +ATOM 12 CB ALA A 6 4.805 -7.856 -4.291 0.022 +ATOM 13 CA ALA A 7 7.651 -7.546 -7.155 0.013 +ATOM 14 CB ALA A 7 7.879 -6.910 -7.424 0.091 +ATOM 15 CA ALA A 8 10.427 -9.545 -5.497 0.020 +ATOM 16 CB ALA A 8 10.302 -9.206 -4.806 0.029 +ATOM 17 CA ALA A 9 8.090 -12.515 -5.169 0.028 +ATOM 18 CB ALA A 9 8.095 -12.493 -4.399 0.010 +ATOM 19 CA ALA A 10 7.015 -12.531 -8.815 0.007 +ATOM 20 CB ALA A 10 6.531 -11.977 -8.772 0.006 +TER +ATOM 21 CA ALA B 1 12.756 -9.118 -10.653 0.014 +ATOM 22 CB ALA B 1 13.067 -9.646 -11.090 0.133 +ATOM 23 CA ALA B 2 13.462 -5.388 -10.299 0.058 +ATOM 24 CB ALA B 2 13.097 -5.334 -9.600 0.041 +ATOM 25 CA ALA B 3 15.985 -3.798 -12.653 0.020 +ATOM 26 CB ALA B 3 16.143 -4.312 -13.098 0.030 +ATOM 27 CA ALA B 4 14.537 -0.430 -11.974 0.044 +ATOM 28 CB ALA B 4 13.825 -0.230 -12.230 0.046 +ATOM 29 CA ALA B 5 15.294 -0.682 -8.224 0.025 +ATOM 30 CB ALA B 5 15.297 -1.095 -7.627 0.040 +ATOM 31 CA ALA B 6 18.122 1.391 -6.757 0.056 +ATOM 32 CB ALA B 6 18.070 1.638 -6.124 0.051 +ATOM 33 CA ALA B 7 21.243 -0.804 -7.137 0.022 +ATOM 34 CB ALA B 7 21.257 -1.102 -7.933 0.085 +ATOM 35 CA ALA B 8 23.516 1.905 -5.769 0.035 +ATOM 36 CB ALA B 8 23.032 2.520 -5.817 0.012 +ATOM 37 CA ALA B 9 26.535 1.308 -3.440 0.018 +ATOM 38 CB ALA B 9 26.954 0.682 -3.630 0.049 +ATOM 39 CA ALA B 10 28.335 4.185 -5.108 0.000 +ATOM 40 CB ALA B 10 28.190 4.731 -4.743 0.239 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 833.96 ENERGY -2.72590E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.300 0.428 0.326 0.243 +ATOM 3 CA ALA A 2 3.710 -3.777 0.000 0.007 +ATOM 4 CB ALA A 2 3.436 -4.274 0.440 0.064 +ATOM 5 CA ALA A 3 3.850 -3.887 -3.798 0.020 +ATOM 6 CB ALA A 3 3.669 -3.354 -4.225 0.055 +ATOM 7 CA ALA A 4 7.620 -3.412 -3.630 0.012 +ATOM 8 CB ALA A 4 7.871 -2.758 -3.780 0.016 +ATOM 9 CA ALA A 5 7.894 -6.231 -1.128 0.085 +ATOM 10 CB ALA A 5 7.734 -6.254 -0.385 0.022 +ATOM 11 CA ALA A 6 5.602 -8.262 -3.285 0.036 +ATOM 12 CB ALA A 6 4.882 -8.117 -3.329 0.014 +ATOM 13 CA ALA A 7 7.420 -7.129 -6.417 0.032 +ATOM 14 CB ALA A 7 7.420 -6.435 -6.739 0.097 +ATOM 15 CA ALA A 8 10.322 -9.192 -5.154 0.018 +ATOM 16 CB ALA A 8 10.802 -9.010 -4.596 0.085 +ATOM 17 CA ALA A 9 8.020 -11.982 -3.972 0.023 +ATOM 18 CB ALA A 9 7.430 -11.876 -3.543 0.046 +ATOM 19 CA ALA A 10 6.714 -12.599 -7.450 0.009 +ATOM 20 CB ALA A 10 6.256 -12.136 -7.821 0.025 +TER +ATOM 21 CA ALA B 1 13.221 -9.882 -10.564 0.004 +ATOM 22 CB ALA B 1 13.016 -10.168 -11.165 0.030 +ATOM 23 CA ALA B 2 12.662 -6.165 -10.197 0.032 +ATOM 24 CB ALA B 2 12.240 -6.128 -9.587 0.017 +ATOM 25 CA ALA B 3 15.803 -4.635 -11.828 0.003 +ATOM 26 CB ALA B 3 16.228 -4.929 -12.407 0.064 +ATOM 27 CA ALA B 4 14.314 -1.191 -11.820 0.069 +ATOM 28 CB ALA B 4 13.620 -1.116 -12.082 0.008 +ATOM 29 CA ALA B 5 14.972 -0.987 -8.134 0.033 +ATOM 30 CB ALA B 5 14.855 -1.294 -7.508 0.026 +ATOM 31 CA ALA B 6 18.687 -0.079 -7.968 0.031 +ATOM 32 CB ALA B 6 18.733 0.670 -7.764 0.042 +ATOM 33 CA ALA B 7 21.530 -1.443 -5.759 0.015 +ATOM 34 CB ALA B 7 22.266 -1.753 -5.761 0.011 +ATOM 35 CA ALA B 8 23.804 1.493 -6.633 0.038 +ATOM 36 CB ALA B 8 23.194 1.903 -6.875 0.059 +ATOM 37 CA ALA B 9 27.153 2.216 -4.936 0.026 +ATOM 38 CB ALA B 9 27.905 2.133 -5.034 0.056 +ATOM 39 CA ALA B 10 28.715 5.753 -4.985 0.000 +ATOM 40 CB ALA B 10 29.004 6.430 -4.909 0.006 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 843.96 ENERGY -2.50185E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.102 0.386 0.518 0.064 +ATOM 3 CA ALA A 2 3.657 -3.765 0.000 0.031 +ATOM 4 CB ALA A 2 3.183 -4.384 -0.068 0.041 +ATOM 5 CA ALA A 3 3.326 -3.907 -3.768 0.014 +ATOM 6 CB ALA A 3 3.005 -3.203 -3.868 0.044 +ATOM 7 CA ALA A 4 7.088 -4.387 -4.169 0.019 +ATOM 8 CB ALA A 4 7.779 -4.467 -4.305 0.016 +ATOM 9 CA ALA A 5 7.015 -6.834 -1.258 0.014 +ATOM 10 CB ALA A 5 6.889 -6.696 -0.546 0.123 +ATOM 11 CA ALA A 6 4.097 -8.702 -2.762 0.007 +ATOM 12 CB ALA A 6 3.536 -8.333 -3.129 0.030 +ATOM 13 CA ALA A 7 6.312 -9.581 -5.728 0.008 +ATOM 14 CB ALA A 7 6.643 -9.569 -6.370 0.002 +ATOM 15 CA ALA A 8 9.435 -9.382 -3.566 0.008 +ATOM 16 CB ALA A 8 9.652 -8.785 -3.080 0.084 +ATOM 17 CA ALA A 9 8.099 -12.210 -1.425 0.003 +ATOM 18 CB ALA A 9 7.560 -12.187 -0.912 0.027 +ATOM 19 CA ALA A 10 6.876 -14.089 -4.448 0.003 +ATOM 20 CB ALA A 10 6.313 -14.220 -4.906 0.003 +TER +ATOM 21 CA ALA B 1 12.393 -12.557 -7.735 0.002 +ATOM 22 CB ALA B 1 12.570 -13.238 -7.850 0.036 +ATOM 23 CA ALA B 2 13.107 -9.503 -9.919 0.011 +ATOM 24 CB ALA B 2 13.104 -9.057 -9.392 0.068 +ATOM 25 CA ALA B 3 16.197 -8.578 -11.930 0.031 +ATOM 26 CB ALA B 3 16.822 -8.941 -12.228 0.119 +ATOM 27 CA ALA B 4 14.696 -5.223 -12.751 0.023 +ATOM 28 CB ALA B 4 13.950 -5.053 -12.886 0.067 +ATOM 29 CA ALA B 5 14.891 -3.855 -9.176 0.032 +ATOM 30 CB ALA B 5 14.849 -4.315 -8.598 0.014 +ATOM 31 CA ALA B 6 18.383 -2.341 -9.009 0.037 +ATOM 32 CB ALA B 6 18.566 -1.686 -9.119 0.231 +ATOM 33 CA ALA B 7 21.472 -2.859 -6.873 0.033 +ATOM 34 CB ALA B 7 21.775 -3.497 -6.595 0.065 +ATOM 35 CA ALA B 8 24.240 -0.842 -8.541 0.041 +ATOM 36 CB ALA B 8 24.050 -0.942 -9.211 0.020 +ATOM 37 CA ALA B 9 26.097 2.185 -7.208 0.031 +ATOM 38 CB ALA B 9 26.456 2.222 -6.622 0.049 +ATOM 39 CA ALA B 10 29.106 2.805 -9.476 0.000 +ATOM 40 CB ALA B 10 29.860 2.576 -9.447 0.174 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 852.10 ENERGY -1.70365E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.311 0.511 0.158 0.045 +ATOM 3 CA ALA A 2 4.027 -3.814 0.000 0.021 +ATOM 4 CB ALA A 2 3.611 -3.966 0.591 0.077 +ATOM 5 CA ALA A 3 3.417 -3.794 -3.724 0.010 +ATOM 6 CB ALA A 3 3.425 -3.057 -3.855 0.123 +ATOM 7 CA ALA A 4 7.036 -4.293 -4.656 0.002 +ATOM 8 CB ALA A 4 7.473 -3.804 -4.961 0.035 +ATOM 9 CA ALA A 5 7.226 -6.907 -1.884 0.023 +ATOM 10 CB ALA A 5 6.991 -6.865 -1.213 0.021 +ATOM 11 CA ALA A 6 4.775 -9.097 -3.806 0.047 +ATOM 12 CB ALA A 6 4.039 -8.902 -3.859 0.010 +ATOM 13 CA ALA A 7 6.710 -8.583 -6.996 0.037 +ATOM 14 CB ALA A 7 6.601 -7.878 -7.295 0.030 +ATOM 15 CA ALA A 8 9.833 -9.585 -5.093 0.021 +ATOM 16 CB ALA A 8 10.354 -9.032 -4.846 0.041 +ATOM 17 CA ALA A 9 7.990 -12.128 -2.956 0.004 +ATOM 18 CB ALA A 9 7.448 -11.771 -2.597 0.001 +ATOM 19 CA ALA A 10 7.006 -14.145 -5.989 0.012 +ATOM 20 CB ALA A 10 6.476 -13.776 -6.143 0.069 +TER +ATOM 21 CA ALA B 1 14.137 -12.244 -9.427 0.011 +ATOM 22 CB ALA B 1 14.300 -12.809 -9.909 0.086 +ATOM 23 CA ALA B 2 13.891 -8.573 -10.142 0.048 +ATOM 24 CB ALA B 2 14.009 -8.133 -9.540 0.027 +ATOM 25 CA ALA B 3 16.676 -8.669 -12.687 0.022 +ATOM 26 CB ALA B 3 17.107 -9.159 -12.974 0.170 +ATOM 27 CA ALA B 4 15.907 -5.049 -13.394 0.061 +ATOM 28 CB ALA B 4 15.533 -4.565 -13.827 0.053 +ATOM 29 CA ALA B 5 16.102 -4.178 -9.752 0.064 +ATOM 30 CB ALA B 5 16.499 -4.528 -9.240 0.044 +ATOM 31 CA ALA B 6 18.409 -1.199 -10.269 0.014 +ATOM 32 CB ALA B 6 18.563 -0.488 -10.314 0.033 +ATOM 33 CA ALA B 7 21.510 -1.707 -8.163 0.001 +ATOM 34 CB ALA B 7 21.289 -2.429 -8.052 0.084 +ATOM 35 CA ALA B 8 25.034 -0.269 -8.543 0.013 +ATOM 36 CB ALA B 8 25.467 -0.549 -9.057 0.137 +ATOM 37 CA ALA B 9 26.952 3.007 -8.100 0.022 +ATOM 38 CB ALA B 9 27.006 3.217 -7.403 0.109 +ATOM 39 CA ALA B 10 30.522 2.130 -9.218 0.000 +ATOM 40 CB ALA B 10 30.725 1.470 -9.348 0.108 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 859.79 ENERGY -2.10874E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.236 0.514 0.318 0.102 +ATOM 3 CA ALA A 2 3.925 -3.792 0.000 0.007 +ATOM 4 CB ALA A 2 3.518 -4.444 0.069 0.053 +ATOM 5 CA ALA A 3 2.690 -3.914 -3.594 0.011 +ATOM 6 CB ALA A 3 2.431 -3.703 -4.303 0.037 +ATOM 7 CA ALA A 4 6.321 -3.324 -4.527 0.008 +ATOM 8 CB ALA A 4 6.249 -2.724 -4.068 0.062 +ATOM 9 CA ALA A 5 7.207 -6.267 -2.307 0.013 +ATOM 10 CB ALA A 5 7.178 -6.056 -1.606 0.009 +ATOM 11 CA ALA A 6 4.393 -8.205 -3.961 0.007 +ATOM 12 CB ALA A 6 3.658 -8.142 -4.074 0.090 +ATOM 13 CA ALA A 7 5.906 -7.437 -7.376 0.027 +ATOM 14 CB ALA A 7 6.053 -6.724 -7.654 0.123 +ATOM 15 CA ALA A 8 9.219 -8.844 -6.254 0.022 +ATOM 16 CB ALA A 8 9.598 -8.176 -6.087 0.029 +ATOM 17 CA ALA A 9 7.351 -11.960 -5.119 0.039 +ATOM 18 CB ALA A 9 6.835 -11.735 -4.567 0.046 +ATOM 19 CA ALA A 10 6.606 -13.043 -8.700 0.034 +ATOM 20 CB ALA A 10 6.502 -12.737 -9.372 0.040 +TER +ATOM 21 CA ALA B 1 14.317 -11.612 -11.897 0.007 +ATOM 22 CB ALA B 1 14.450 -11.713 -12.592 0.049 +ATOM 23 CA ALA B 2 13.885 -7.968 -10.891 0.027 +ATOM 24 CB ALA B 2 13.866 -7.495 -10.330 0.087 +ATOM 25 CA ALA B 3 17.163 -6.923 -12.513 0.001 +ATOM 26 CB ALA B 3 17.813 -7.246 -12.549 0.172 +ATOM 27 CA ALA B 4 15.519 -3.791 -13.926 0.004 +ATOM 28 CB ALA B 4 15.075 -3.720 -14.557 0.015 +ATOM 29 CA ALA B 5 16.355 -1.547 -11.057 0.021 +ATOM 30 CB ALA B 5 16.332 -1.930 -10.328 0.090 +ATOM 31 CA ALA B 6 19.247 0.926 -10.594 0.013 +ATOM 32 CB ALA B 6 18.961 1.621 -10.599 0.089 +ATOM 33 CA ALA B 7 21.356 -0.169 -7.544 0.025 +ATOM 34 CB ALA B 7 21.622 -0.715 -7.102 0.136 +ATOM 35 CA ALA B 8 24.749 0.665 -9.138 0.015 +ATOM 36 CB ALA B 8 25.021 0.482 -9.807 0.029 +ATOM 37 CA ALA B 9 27.329 3.276 -8.027 0.013 +ATOM 38 CB ALA B 9 26.593 3.403 -7.721 0.079 +ATOM 39 CA ALA B 10 31.033 3.943 -7.479 0.000 +ATOM 40 CB ALA B 10 31.081 3.512 -6.913 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 869.40 ENERGY -2.51483E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.170 0.356 0.556 0.034 +ATOM 3 CA ALA A 2 4.019 -3.801 0.000 0.018 +ATOM 4 CB ALA A 2 3.322 -4.068 0.049 0.145 +ATOM 5 CA ALA A 3 2.944 -3.869 -3.635 0.018 +ATOM 6 CB ALA A 3 2.270 -3.871 -3.957 0.039 +ATOM 7 CA ALA A 4 6.474 -2.997 -4.748 0.019 +ATOM 8 CB ALA A 4 7.035 -2.592 -4.550 0.056 +ATOM 9 CA ALA A 5 7.891 -5.978 -2.802 0.004 +ATOM 10 CB ALA A 5 7.935 -5.977 -2.032 0.121 +ATOM 11 CA ALA A 6 4.905 -8.140 -3.706 0.006 +ATOM 12 CB ALA A 6 4.172 -7.951 -3.583 0.013 +ATOM 13 CA ALA A 7 5.366 -7.323 -7.398 0.004 +ATOM 14 CB ALA A 7 5.334 -6.658 -7.679 0.024 +ATOM 15 CA ALA A 8 9.065 -8.285 -7.160 0.008 +ATOM 16 CB ALA A 8 9.445 -7.654 -6.912 0.030 +ATOM 17 CA ALA A 9 8.255 -11.998 -6.941 0.013 +ATOM 18 CB ALA A 9 7.648 -12.053 -6.477 0.033 +ATOM 19 CA ALA A 10 7.508 -11.984 -10.642 0.007 +ATOM 20 CB ALA A 10 7.192 -11.548 -11.197 0.040 +TER +ATOM 21 CA ALA B 1 16.279 -10.579 -13.154 0.024 +ATOM 22 CB ALA B 1 16.629 -10.491 -13.826 0.051 +ATOM 23 CA ALA B 2 14.402 -7.650 -11.717 0.039 +ATOM 24 CB ALA B 2 14.301 -7.406 -11.073 0.016 +ATOM 25 CA ALA B 3 17.717 -5.784 -11.363 0.032 +ATOM 26 CB ALA B 3 18.381 -6.073 -11.364 0.026 +ATOM 27 CA ALA B 4 16.785 -3.542 -14.303 0.020 +ATOM 28 CB ALA B 4 16.088 -3.507 -14.616 0.028 +ATOM 29 CA ALA B 5 17.203 -0.385 -12.190 0.019 +ATOM 30 CB ALA B 5 17.025 -0.245 -11.545 0.029 +ATOM 31 CA ALA B 6 20.975 0.057 -11.823 0.033 +ATOM 32 CB ALA B 6 21.426 0.310 -12.312 0.175 +ATOM 33 CA ALA B 7 22.503 1.052 -8.482 0.009 +ATOM 34 CB ALA B 7 22.953 1.102 -7.940 0.161 +ATOM 35 CA ALA B 8 26.131 0.981 -9.472 0.044 +ATOM 36 CB ALA B 8 26.428 0.932 -10.171 0.147 +ATOM 37 CA ALA B 9 26.924 4.289 -7.573 0.003 +ATOM 38 CB ALA B 9 26.428 3.796 -7.262 0.042 +ATOM 39 CA ALA B 10 30.655 3.695 -7.087 0.000 +ATOM 40 CB ALA B 10 30.598 2.951 -7.341 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 879.40 ENERGY -2.72061E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 3.993 0.375 0.660 0.076 +ATOM 3 CA ALA A 2 3.735 -3.779 0.000 0.005 +ATOM 4 CB ALA A 2 3.430 -4.290 0.478 0.004 +ATOM 5 CA ALA A 3 1.693 -3.834 -3.227 0.023 +ATOM 6 CB ALA A 3 0.966 -3.674 -3.272 0.086 +ATOM 7 CA ALA A 4 4.580 -2.752 -5.399 0.006 +ATOM 8 CB ALA A 4 4.822 -2.112 -5.647 0.010 +ATOM 9 CA ALA A 5 6.450 -5.543 -3.673 0.020 +ATOM 10 CB ALA A 5 6.470 -5.708 -2.968 0.002 +ATOM 11 CA ALA A 6 3.942 -7.917 -5.238 0.017 +ATOM 12 CB ALA A 6 3.216 -7.915 -5.158 0.019 +ATOM 13 CA ALA A 7 4.352 -6.143 -8.570 0.003 +ATOM 14 CB ALA A 7 4.034 -5.489 -8.575 0.019 +ATOM 15 CA ALA A 8 8.109 -6.351 -8.275 0.004 +ATOM 16 CB ALA A 8 8.525 -6.206 -7.676 0.019 +ATOM 17 CA ALA A 9 7.839 -9.990 -9.273 0.013 +ATOM 18 CB ALA A 9 7.142 -10.352 -9.152 0.049 +ATOM 19 CA ALA A 10 7.109 -8.829 -12.801 0.061 +ATOM 20 CB ALA A 10 6.807 -8.175 -12.669 0.041 +TER +ATOM 21 CA ALA B 1 16.077 -8.128 -13.867 0.014 +ATOM 22 CB ALA B 1 16.479 -7.847 -14.388 0.137 +ATOM 23 CA ALA B 2 13.782 -5.722 -11.945 0.001 +ATOM 24 CB ALA B 2 13.292 -6.171 -11.627 0.147 +ATOM 25 CA ALA B 3 16.670 -3.333 -11.252 0.025 +ATOM 26 CB ALA B 3 17.281 -3.756 -11.291 0.026 +ATOM 27 CA ALA B 4 16.199 -1.388 -14.487 0.024 +ATOM 28 CB ALA B 4 15.535 -1.328 -14.829 0.019 +ATOM 29 CA ALA B 5 16.831 1.925 -12.747 0.014 +ATOM 30 CB ALA B 5 16.479 2.223 -12.147 0.163 +ATOM 31 CA ALA B 6 20.504 0.892 -12.622 0.007 +ATOM 32 CB ALA B 6 20.797 0.456 -13.147 0.011 +ATOM 33 CA ALA B 7 22.072 3.343 -10.109 0.004 +ATOM 34 CB ALA B 7 22.152 3.809 -9.521 0.129 +ATOM 35 CA ALA B 8 25.666 3.188 -8.806 0.016 +ATOM 36 CB ALA B 8 25.828 3.001 -9.431 0.098 +ATOM 37 CA ALA B 9 26.952 4.948 -5.745 0.013 +ATOM 38 CB ALA B 9 26.288 5.135 -5.767 0.089 +ATOM 39 CA ALA B 10 30.514 5.475 -4.408 0.000 +ATOM 40 CB ALA B 10 31.078 5.765 -4.752 0.259 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 889.40 ENERGY -2.77732E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.190 0.258 0.597 0.024 +ATOM 3 CA ALA A 2 3.947 -3.826 0.000 0.005 +ATOM 4 CB ALA A 2 3.813 -4.062 0.658 0.066 +ATOM 5 CA ALA A 3 1.336 -3.799 -2.780 0.006 +ATOM 6 CB ALA A 3 0.638 -3.644 -2.765 0.116 +ATOM 7 CA ALA A 4 3.915 -2.605 -5.294 0.033 +ATOM 8 CB ALA A 4 4.254 -1.914 -5.272 0.051 +ATOM 9 CA ALA A 5 6.256 -5.255 -3.896 0.005 +ATOM 10 CB ALA A 5 6.333 -5.149 -3.187 0.003 +ATOM 11 CA ALA A 6 4.227 -8.027 -5.434 0.016 +ATOM 12 CB ALA A 6 3.514 -8.118 -5.214 0.053 +ATOM 13 CA ALA A 7 3.922 -6.244 -8.791 0.003 +ATOM 14 CB ALA A 7 3.345 -5.938 -9.178 0.030 +ATOM 15 CA ALA A 8 7.663 -5.709 -8.842 0.049 +ATOM 16 CB ALA A 8 8.127 -5.296 -8.424 0.012 +ATOM 17 CA ALA A 9 8.276 -9.434 -9.053 0.010 +ATOM 18 CB ALA A 9 7.789 -9.964 -8.896 0.061 +ATOM 19 CA ALA A 10 8.062 -9.331 -12.883 0.036 +ATOM 20 CB ALA A 10 7.602 -8.997 -13.380 0.034 +TER +ATOM 21 CA ALA B 1 14.154 -8.351 -12.920 0.026 +ATOM 22 CB ALA B 1 14.573 -8.230 -13.458 0.039 +ATOM 23 CA ALA B 2 13.306 -5.127 -11.081 0.007 +ATOM 24 CB ALA B 2 12.912 -5.538 -10.602 0.056 +ATOM 25 CA ALA B 3 16.880 -3.856 -11.676 0.001 +ATOM 26 CB ALA B 3 17.455 -4.317 -11.832 0.085 +ATOM 27 CA ALA B 4 15.982 -2.652 -15.165 0.021 +ATOM 28 CB ALA B 4 15.292 -2.637 -15.430 0.001 +ATOM 29 CA ALA B 5 17.603 0.732 -14.435 0.044 +ATOM 30 CB ALA B 5 16.867 0.729 -14.555 0.048 +ATOM 31 CA ALA B 6 20.864 0.934 -12.571 0.001 +ATOM 32 CB ALA B 6 21.429 0.636 -12.836 0.005 +ATOM 33 CA ALA B 7 23.248 3.533 -10.960 0.005 +ATOM 34 CB ALA B 7 23.396 4.180 -10.812 0.011 +ATOM 35 CA ALA B 8 26.584 3.345 -9.146 0.018 +ATOM 36 CB ALA B 8 26.858 3.388 -9.809 0.185 +ATOM 37 CA ALA B 9 27.474 6.125 -6.707 0.094 +ATOM 38 CB ALA B 9 26.695 6.087 -6.481 0.097 +ATOM 39 CA ALA B 10 30.555 5.396 -4.717 0.000 +ATOM 40 CB ALA B 10 30.941 6.013 -4.898 0.120 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 899.40 ENERGY -2.31246E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.369 0.452 0.254 0.052 +ATOM 3 CA ALA A 2 3.848 -3.751 0.000 0.019 +ATOM 4 CB ALA A 2 3.650 -4.186 0.568 0.019 +ATOM 5 CA ALA A 3 1.058 -3.717 -2.573 0.005 +ATOM 6 CB ALA A 3 0.423 -3.337 -2.446 0.085 +ATOM 7 CA ALA A 4 3.362 -2.072 -5.146 0.009 +ATOM 8 CB ALA A 4 3.239 -1.366 -5.063 0.011 +ATOM 9 CA ALA A 5 6.238 -4.229 -3.947 0.008 +ATOM 10 CB ALA A 5 6.432 -4.069 -3.245 0.014 +ATOM 11 CA ALA A 6 4.075 -7.295 -4.641 0.006 +ATOM 12 CB ALA A 6 3.400 -7.596 -4.519 0.025 +ATOM 13 CA ALA A 7 3.329 -5.567 -7.948 0.006 +ATOM 14 CB ALA A 7 3.078 -4.849 -8.216 0.036 +ATOM 15 CA ALA A 8 7.034 -5.244 -8.614 0.024 +ATOM 16 CB ALA A 8 7.237 -4.575 -8.533 0.009 +ATOM 17 CA ALA A 9 7.604 -8.881 -7.543 0.022 +ATOM 18 CB ALA A 9 7.134 -9.370 -7.349 0.001 +ATOM 19 CA ALA A 10 9.032 -9.594 -11.010 0.007 +ATOM 20 CB ALA A 10 9.115 -9.291 -11.701 0.009 +TER +ATOM 21 CA ALA B 1 12.768 -7.906 -11.304 0.047 +ATOM 22 CB ALA B 1 13.012 -8.449 -11.684 0.008 +ATOM 23 CA ALA B 2 12.805 -4.092 -11.429 0.003 +ATOM 24 CB ALA B 2 12.429 -3.626 -11.007 0.103 +ATOM 25 CA ALA B 3 16.502 -3.885 -10.823 0.023 +ATOM 26 CB ALA B 3 16.912 -4.456 -10.604 0.030 +ATOM 27 CA ALA B 4 17.088 -3.389 -14.545 0.034 +ATOM 28 CB ALA B 4 16.506 -3.693 -14.954 0.027 +ATOM 29 CA ALA B 5 18.381 0.059 -13.782 0.006 +ATOM 30 CB ALA B 5 17.958 0.515 -13.317 0.064 +ATOM 31 CA ALA B 6 22.090 -0.426 -12.748 0.005 +ATOM 32 CB ALA B 6 22.731 -0.537 -13.015 0.164 +ATOM 33 CA ALA B 7 22.001 3.189 -11.430 0.048 +ATOM 34 CB ALA B 7 21.686 3.121 -10.802 0.020 +ATOM 35 CA ALA B 8 25.152 4.112 -9.642 0.044 +ATOM 36 CB ALA B 8 25.628 3.625 -9.830 0.105 +ATOM 37 CA ALA B 9 27.315 6.848 -8.152 0.055 +ATOM 38 CB ALA B 9 26.619 7.265 -8.084 0.070 +ATOM 39 CA ALA B 10 30.810 6.067 -7.114 0.000 +ATOM 40 CB ALA B 10 31.028 6.092 -6.372 0.075 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 909.40 ENERGY -2.79971E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.299 0.280 0.509 0.051 +ATOM 3 CA ALA A 2 3.994 -3.776 0.000 0.016 +ATOM 4 CB ALA A 2 3.782 -4.198 0.549 0.013 +ATOM 5 CA ALA A 3 1.376 -4.083 -2.696 0.023 +ATOM 6 CB ALA A 3 0.811 -3.573 -2.937 0.004 +ATOM 7 CA ALA A 4 3.864 -2.669 -5.219 0.005 +ATOM 8 CB ALA A 4 3.880 -1.953 -5.198 0.023 +ATOM 9 CA ALA A 5 6.737 -4.615 -3.685 0.004 +ATOM 10 CB ALA A 5 6.931 -4.632 -2.990 0.048 +ATOM 11 CA ALA A 6 4.613 -7.766 -3.492 0.000 +ATOM 12 CB ALA A 6 4.315 -7.819 -2.812 0.009 +ATOM 13 CA ALA A 7 3.427 -7.029 -7.037 0.020 +ATOM 14 CB ALA A 7 3.476 -6.761 -7.675 0.008 +ATOM 15 CA ALA A 8 7.034 -6.797 -8.292 0.010 +ATOM 16 CB ALA A 8 7.025 -6.308 -8.790 0.002 +ATOM 17 CA ALA A 9 8.331 -9.335 -5.791 0.031 +ATOM 18 CB ALA A 9 7.971 -9.569 -5.190 0.023 +ATOM 19 CA ALA A 10 8.756 -11.941 -8.510 0.037 +ATOM 20 CB ALA A 10 8.429 -12.552 -8.480 0.067 +TER +ATOM 21 CA ALA B 1 12.736 -8.787 -9.413 0.003 +ATOM 22 CB ALA B 1 13.412 -9.104 -9.525 0.024 +ATOM 23 CA ALA B 2 13.691 -5.865 -11.639 0.020 +ATOM 24 CB ALA B 2 13.210 -5.302 -11.473 0.056 +ATOM 25 CA ALA B 3 17.063 -6.370 -9.879 0.024 +ATOM 26 CB ALA B 3 17.055 -6.822 -9.274 0.027 +ATOM 27 CA ALA B 4 18.647 -7.495 -13.171 0.031 +ATOM 28 CB ALA B 4 18.216 -8.079 -13.075 0.060 +ATOM 29 CA ALA B 5 18.765 -3.860 -14.566 0.029 +ATOM 30 CB ALA B 5 18.178 -3.392 -14.513 0.127 +ATOM 31 CA ALA B 6 21.844 -2.451 -12.779 0.009 +ATOM 32 CB ALA B 6 22.406 -2.942 -12.721 0.172 +ATOM 33 CA ALA B 7 23.548 0.911 -12.683 0.075 +ATOM 34 CB ALA B 7 23.217 1.447 -12.375 0.083 +ATOM 35 CA ALA B 8 26.985 1.419 -11.249 0.015 +ATOM 36 CB ALA B 8 27.667 1.034 -11.281 0.144 +ATOM 37 CA ALA B 9 27.222 5.178 -11.470 0.037 +ATOM 38 CB ALA B 9 26.758 5.576 -11.030 0.157 +ATOM 39 CA ALA B 10 30.842 5.084 -10.506 0.000 +ATOM 40 CB ALA B 10 31.329 4.760 -10.059 0.242 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 919.40 ENERGY -3.05761E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.233 0.336 0.470 0.026 +ATOM 3 CA ALA A 2 3.817 -3.814 0.000 0.010 +ATOM 4 CB ALA A 2 3.622 -4.194 0.641 0.008 +ATOM 5 CA ALA A 3 1.093 -3.928 -2.667 0.016 +ATOM 6 CB ALA A 3 0.551 -3.466 -2.616 0.004 +ATOM 7 CA ALA A 4 3.539 -2.979 -5.388 0.017 +ATOM 8 CB ALA A 4 3.935 -2.400 -5.603 0.041 +ATOM 9 CA ALA A 5 6.470 -4.559 -3.564 0.008 +ATOM 10 CB ALA A 5 6.718 -4.405 -2.894 0.059 +ATOM 11 CA ALA A 6 4.564 -7.821 -3.609 0.025 +ATOM 12 CB ALA A 6 4.134 -8.162 -3.166 0.004 +ATOM 13 CA ALA A 7 3.997 -7.280 -7.302 0.006 +ATOM 14 CB ALA A 7 3.661 -6.694 -7.700 0.072 +ATOM 15 CA ALA A 8 7.753 -6.776 -7.717 0.040 +ATOM 16 CB ALA A 8 8.243 -6.231 -7.825 0.034 +ATOM 17 CA ALA A 9 8.468 -9.855 -5.668 0.035 +ATOM 18 CB ALA A 9 8.200 -10.032 -4.988 0.050 +ATOM 19 CA ALA A 10 6.082 -11.944 -7.842 0.060 +ATOM 20 CB ALA A 10 5.327 -11.752 -7.956 0.101 +TER +ATOM 21 CA ALA B 1 13.536 -8.524 -10.458 0.002 +ATOM 22 CB ALA B 1 14.069 -8.979 -10.593 0.103 +ATOM 23 CA ALA B 2 14.666 -5.084 -11.647 0.029 +ATOM 24 CB ALA B 2 14.263 -4.484 -11.511 0.032 +ATOM 25 CA ALA B 3 17.899 -5.365 -9.627 0.010 +ATOM 26 CB ALA B 3 17.613 -5.838 -9.112 0.026 +ATOM 27 CA ALA B 4 19.588 -7.069 -12.535 0.028 +ATOM 28 CB ALA B 4 19.307 -7.651 -12.720 0.007 +ATOM 29 CA ALA B 5 19.409 -3.715 -14.227 0.047 +ATOM 30 CB ALA B 5 19.063 -3.052 -13.988 0.067 +ATOM 31 CA ALA B 6 22.776 -3.388 -12.535 0.052 +ATOM 32 CB ALA B 6 22.627 -4.049 -12.356 0.038 +ATOM 33 CA ALA B 7 23.560 0.375 -12.739 0.040 +ATOM 34 CB ALA B 7 22.943 0.749 -12.898 0.037 +ATOM 35 CA ALA B 8 27.071 1.451 -11.724 0.033 +ATOM 36 CB ALA B 8 27.500 1.348 -12.310 0.052 +ATOM 37 CA ALA B 9 27.483 5.205 -12.063 0.079 +ATOM 38 CB ALA B 9 26.806 5.120 -11.942 0.079 +ATOM 39 CA ALA B 10 31.104 6.358 -11.935 0.000 +ATOM 40 CB ALA B 10 31.396 5.943 -11.424 0.005 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 929.40 ENERGY -2.78326E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.266 0.317 0.525 0.016 +ATOM 3 CA ALA A 2 3.857 -3.745 0.000 0.021 +ATOM 4 CB ALA A 2 3.902 -4.194 0.659 0.089 +ATOM 5 CA ALA A 3 2.043 -3.812 -3.355 0.047 +ATOM 6 CB ALA A 3 1.339 -3.847 -3.446 0.016 +ATOM 7 CA ALA A 4 5.018 -1.955 -4.901 0.047 +ATOM 8 CB ALA A 4 5.597 -1.532 -4.667 0.031 +ATOM 9 CA ALA A 5 7.240 -4.871 -3.844 0.012 +ATOM 10 CB ALA A 5 7.360 -5.084 -3.118 0.023 +ATOM 11 CA ALA A 6 4.486 -7.304 -4.913 0.019 +ATOM 12 CB ALA A 6 3.783 -7.253 -4.673 0.020 +ATOM 13 CA ALA A 7 4.535 -5.512 -8.268 0.016 +ATOM 14 CB ALA A 7 4.382 -4.896 -7.843 0.040 +ATOM 15 CA ALA A 8 8.340 -5.759 -8.303 0.009 +ATOM 16 CB ALA A 8 8.844 -5.387 -8.005 0.043 +ATOM 17 CA ALA A 9 8.327 -9.528 -7.917 0.043 +ATOM 18 CB ALA A 9 8.145 -9.719 -7.209 0.036 +ATOM 19 CA ALA A 10 5.656 -9.941 -10.600 0.012 +ATOM 20 CB ALA A 10 4.949 -9.676 -10.472 0.081 +TER +ATOM 21 CA ALA B 1 14.347 -5.195 -12.772 0.011 +ATOM 22 CB ALA B 1 14.660 -5.133 -13.467 0.040 +ATOM 23 CA ALA B 2 15.743 -2.263 -10.818 0.017 +ATOM 24 CB ALA B 2 15.392 -1.769 -10.382 0.026 +ATOM 25 CA ALA B 3 18.860 -4.292 -9.769 0.008 +ATOM 26 CB ALA B 3 19.176 -4.585 -9.218 0.040 +ATOM 27 CA ALA B 4 19.402 -5.114 -13.427 0.013 +ATOM 28 CB ALA B 4 18.936 -5.548 -13.871 0.015 +ATOM 29 CA ALA B 5 20.950 -1.653 -13.998 0.018 +ATOM 30 CB ALA B 5 20.231 -1.665 -14.096 0.063 +ATOM 31 CA ALA B 6 23.905 -0.448 -11.958 0.008 +ATOM 32 CB ALA B 6 24.429 -0.907 -12.209 0.038 +ATOM 33 CA ALA B 7 24.717 3.207 -12.782 0.016 +ATOM 34 CB ALA B 7 24.044 3.270 -12.388 0.032 +ATOM 35 CA ALA B 8 27.924 4.520 -11.158 0.014 +ATOM 36 CB ALA B 8 28.427 4.393 -10.683 0.031 +ATOM 37 CA ALA B 9 28.570 8.278 -11.018 0.031 +ATOM 38 CB ALA B 9 28.153 8.800 -10.762 0.102 +ATOM 39 CA ALA B 10 31.848 9.626 -9.726 0.000 +ATOM 40 CB ALA B 10 32.368 9.102 -9.679 0.196 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 939.40 ENERGY -2.89019E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.131 0.386 0.569 0.044 +ATOM 3 CA ALA A 2 4.010 -3.863 0.000 0.008 +ATOM 4 CB ALA A 2 4.031 -3.857 0.737 0.066 +ATOM 5 CA ALA A 3 1.553 -4.161 -2.855 0.018 +ATOM 6 CB ALA A 3 1.351 -3.442 -3.012 0.014 +ATOM 7 CA ALA A 4 4.518 -3.924 -5.250 0.016 +ATOM 8 CB ALA A 4 4.867 -3.341 -5.524 0.069 +ATOM 9 CA ALA A 5 6.587 -6.050 -2.932 0.011 +ATOM 10 CB ALA A 5 6.797 -5.941 -2.214 0.028 +ATOM 11 CA ALA A 6 3.872 -8.703 -3.085 0.022 +ATOM 12 CB ALA A 6 3.283 -8.507 -2.730 0.023 +ATOM 13 CA ALA A 7 3.956 -8.335 -6.840 0.011 +ATOM 14 CB ALA A 7 3.580 -7.761 -7.140 0.068 +ATOM 15 CA ALA A 8 7.756 -8.699 -6.825 0.009 +ATOM 16 CB ALA A 8 8.323 -8.260 -6.862 0.006 +ATOM 17 CA ALA A 9 7.345 -11.870 -4.751 0.028 +ATOM 18 CB ALA A 9 6.639 -11.959 -4.518 0.047 +ATOM 19 CA ALA A 10 6.692 -13.894 -7.941 0.017 +ATOM 20 CB ALA A 10 6.074 -14.307 -8.064 0.067 +TER +ATOM 21 CA ALA B 1 13.490 -8.868 -9.423 0.017 +ATOM 22 CB ALA B 1 13.681 -9.561 -9.295 0.137 +ATOM 23 CA ALA B 2 16.194 -6.751 -10.967 0.002 +ATOM 24 CB ALA B 2 16.153 -5.940 -10.907 0.069 +ATOM 25 CA ALA B 3 18.608 -7.767 -8.160 0.008 +ATOM 26 CB ALA B 3 18.440 -8.129 -7.517 0.060 +ATOM 27 CA ALA B 4 20.498 -9.820 -10.693 0.016 +ATOM 28 CB ALA B 4 20.318 -10.326 -10.261 0.032 +ATOM 29 CA ALA B 5 19.820 -7.149 -13.323 0.034 +ATOM 30 CB ALA B 5 19.391 -6.602 -13.564 0.071 +ATOM 31 CA ALA B 6 23.233 -5.878 -12.098 0.004 +ATOM 32 CB ALA B 6 23.539 -6.488 -11.966 0.021 +ATOM 33 CA ALA B 7 23.579 -2.313 -13.285 0.044 +ATOM 34 CB ALA B 7 22.927 -2.129 -13.181 0.030 +ATOM 35 CA ALA B 8 27.115 -0.821 -13.515 0.039 +ATOM 36 CB ALA B 8 27.684 -0.903 -13.967 0.058 +ATOM 37 CA ALA B 9 27.658 2.843 -14.493 0.004 +ATOM 38 CB ALA B 9 27.452 3.374 -13.953 0.206 +ATOM 39 CA ALA B 10 31.063 4.503 -14.994 0.000 +ATOM 40 CB ALA B 10 31.031 4.133 -15.644 0.161 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 949.40 ENERGY -1.94454E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.066 0.522 0.468 0.045 +ATOM 3 CA ALA A 2 3.807 -3.821 0.000 0.027 +ATOM 4 CB ALA A 2 3.959 -4.282 0.624 0.032 +ATOM 5 CA ALA A 3 1.942 -3.613 -3.310 0.008 +ATOM 6 CB ALA A 3 1.583 -3.057 -3.105 0.067 +ATOM 7 CA ALA A 4 5.149 -3.763 -5.246 0.010 +ATOM 8 CB ALA A 4 5.466 -3.127 -5.159 0.070 +ATOM 9 CA ALA A 5 6.448 -6.522 -2.960 0.007 +ATOM 10 CB ALA A 5 6.637 -6.513 -2.249 0.040 +ATOM 11 CA ALA A 6 3.140 -8.442 -3.457 0.005 +ATOM 12 CB ALA A 6 2.437 -8.200 -3.172 0.006 +ATOM 13 CA ALA A 7 3.609 -8.290 -7.216 0.023 +ATOM 14 CB ALA A 7 2.893 -7.986 -7.123 0.010 +ATOM 15 CA ALA A 8 7.344 -8.554 -6.817 0.019 +ATOM 16 CB ALA A 8 7.624 -7.905 -6.592 0.012 +ATOM 17 CA ALA A 9 6.955 -11.993 -5.193 0.023 +ATOM 18 CB ALA A 9 6.271 -12.060 -4.987 0.018 +ATOM 19 CA ALA A 10 7.752 -13.714 -8.523 0.042 +ATOM 20 CB ALA A 10 7.349 -14.266 -8.733 0.021 +TER +ATOM 21 CA ALA B 1 13.295 -8.450 -7.637 0.028 +ATOM 22 CB ALA B 1 13.828 -8.764 -7.178 0.038 +ATOM 23 CA ALA B 2 15.715 -7.266 -10.326 0.029 +ATOM 24 CB ALA B 2 15.744 -6.705 -10.791 0.012 +ATOM 25 CA ALA B 3 18.554 -7.713 -7.947 0.030 +ATOM 26 CB ALA B 3 18.615 -7.837 -7.222 0.090 +ATOM 27 CA ALA B 4 19.385 -10.922 -9.744 0.014 +ATOM 28 CB ALA B 4 18.736 -11.153 -9.505 0.130 +ATOM 29 CA ALA B 5 20.016 -8.853 -12.878 0.006 +ATOM 30 CB ALA B 5 19.247 -8.792 -12.960 0.022 +ATOM 31 CA ALA B 6 22.628 -6.123 -12.242 0.001 +ATOM 32 CB ALA B 6 23.250 -6.439 -12.368 0.033 +ATOM 33 CA ALA B 7 23.515 -2.792 -13.957 0.063 +ATOM 34 CB ALA B 7 22.795 -2.773 -13.687 0.070 +ATOM 35 CA ALA B 8 26.699 -0.702 -13.448 0.052 +ATOM 36 CB ALA B 8 27.113 -1.098 -13.923 0.152 +ATOM 37 CA ALA B 9 27.937 1.844 -15.985 0.005 +ATOM 38 CB ALA B 9 27.230 1.976 -15.771 0.074 +ATOM 39 CA ALA B 10 30.709 4.441 -15.672 0.000 +ATOM 40 CB ALA B 10 30.521 4.434 -16.388 0.088 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 957.78 ENERGY -1.93295E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.111 0.603 0.283 0.004 +ATOM 3 CA ALA A 2 3.633 -3.742 0.000 0.020 +ATOM 4 CB ALA A 2 3.221 -4.162 0.553 0.009 +ATOM 5 CA ALA A 3 1.714 -3.876 -3.285 0.003 +ATOM 6 CB ALA A 3 1.171 -3.443 -3.647 0.085 +ATOM 7 CA ALA A 4 5.080 -3.534 -5.085 0.005 +ATOM 8 CB ALA A 4 5.715 -3.129 -5.377 0.037 +ATOM 9 CA ALA A 5 6.478 -6.564 -3.184 0.005 +ATOM 10 CB ALA A 5 6.906 -6.588 -2.605 0.017 +ATOM 11 CA ALA A 6 3.175 -8.338 -3.817 0.005 +ATOM 12 CB ALA A 6 2.491 -8.365 -3.518 0.034 +ATOM 13 CA ALA A 7 3.619 -7.567 -7.506 0.020 +ATOM 14 CB ALA A 7 3.886 -7.132 -8.013 0.012 +ATOM 15 CA ALA A 8 7.330 -8.353 -7.190 0.020 +ATOM 16 CB ALA A 8 7.829 -8.212 -6.634 0.009 +ATOM 17 CA ALA A 9 6.525 -11.905 -6.309 0.021 +ATOM 18 CB ALA A 9 5.889 -12.062 -6.053 0.121 +ATOM 19 CA ALA A 10 7.811 -13.138 -9.644 0.008 +ATOM 20 CB ALA A 10 7.389 -13.304 -10.243 0.048 +TER +ATOM 21 CA ALA B 1 12.836 -8.735 -8.255 0.013 +ATOM 22 CB ALA B 1 12.752 -9.196 -7.643 0.071 +ATOM 23 CA ALA B 2 15.610 -6.846 -9.957 0.007 +ATOM 24 CB ALA B 2 15.612 -6.239 -10.353 0.006 +ATOM 25 CA ALA B 3 18.472 -7.299 -7.450 0.019 +ATOM 26 CB ALA B 3 18.140 -6.968 -6.944 0.065 +ATOM 27 CA ALA B 4 19.649 -10.394 -9.338 0.005 +ATOM 28 CB ALA B 4 19.276 -10.846 -9.786 0.069 +ATOM 29 CA ALA B 5 19.805 -8.340 -12.541 0.012 +ATOM 30 CB ALA B 5 19.332 -7.806 -12.684 0.067 +ATOM 31 CA ALA B 6 22.922 -6.128 -12.190 0.029 +ATOM 32 CB ALA B 6 23.270 -6.715 -12.128 0.025 +ATOM 33 CA ALA B 7 23.846 -3.961 -15.132 0.037 +ATOM 34 CB ALA B 7 23.418 -3.562 -15.663 0.041 +ATOM 35 CA ALA B 8 26.417 -1.240 -14.722 0.015 +ATOM 36 CB ALA B 8 26.393 -1.469 -14.023 0.014 +ATOM 37 CA ALA B 9 26.801 1.933 -16.700 0.034 +ATOM 38 CB ALA B 9 26.079 1.977 -16.709 0.044 +ATOM 39 CA ALA B 10 29.573 4.027 -15.198 0.000 +ATOM 40 CB ALA B 10 29.807 3.993 -15.876 0.273 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 967.78 ENERGY -1.32354E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.432 0.000 0.307 0.005 +ATOM 3 CA ALA A 2 3.939 -3.845 0.000 0.008 +ATOM 4 CB ALA A 2 3.603 -4.367 0.471 0.030 +ATOM 5 CA ALA A 3 2.539 -3.789 -3.556 0.018 +ATOM 6 CB ALA A 3 2.464 -4.124 -4.154 0.025 +ATOM 7 CA ALA A 4 5.936 -3.219 -5.024 0.004 +ATOM 8 CB ALA A 4 6.423 -2.724 -4.846 0.059 +ATOM 9 CA ALA A 5 6.955 -6.231 -2.921 0.010 +ATOM 10 CB ALA A 5 6.876 -6.264 -2.163 0.025 +ATOM 11 CA ALA A 6 4.147 -8.223 -4.501 0.002 +ATOM 12 CB ALA A 6 3.494 -8.245 -4.136 0.073 +ATOM 13 CA ALA A 7 4.912 -6.811 -7.978 0.016 +ATOM 14 CB ALA A 7 5.114 -6.127 -8.204 0.051 +ATOM 15 CA ALA A 8 8.513 -8.080 -7.663 0.006 +ATOM 16 CB ALA A 8 8.957 -7.948 -7.086 0.038 +ATOM 17 CA ALA A 9 7.589 -11.752 -7.904 0.008 +ATOM 18 CB ALA A 9 6.843 -12.023 -8.112 0.092 +ATOM 19 CA ALA A 10 8.974 -12.184 -11.429 0.009 +ATOM 20 CB ALA A 10 8.583 -12.029 -12.017 0.026 +TER +ATOM 21 CA ALA B 1 13.915 -8.791 -9.769 0.019 +ATOM 22 CB ALA B 1 14.121 -9.391 -9.434 0.030 +ATOM 23 CA ALA B 2 16.761 -6.356 -10.049 0.012 +ATOM 24 CB ALA B 2 16.327 -5.871 -10.391 0.031 +ATOM 25 CA ALA B 3 19.432 -6.736 -7.368 0.023 +ATOM 26 CB ALA B 3 19.292 -6.531 -6.639 0.039 +ATOM 27 CA ALA B 4 21.371 -9.433 -9.221 0.022 +ATOM 28 CB ALA B 4 21.214 -10.081 -9.252 0.018 +ATOM 29 CA ALA B 5 20.380 -8.150 -12.688 0.005 +ATOM 30 CB ALA B 5 20.063 -7.588 -12.879 0.016 +ATOM 31 CA ALA B 6 23.268 -5.629 -12.322 0.006 +ATOM 32 CB ALA B 6 23.270 -5.707 -11.577 0.040 +ATOM 33 CA ALA B 7 24.766 -4.277 -15.498 0.064 +ATOM 34 CB ALA B 7 24.143 -4.402 -15.921 0.056 +ATOM 35 CA ALA B 8 26.899 -1.093 -15.357 0.030 +ATOM 36 CB ALA B 8 27.423 -1.513 -15.683 0.062 +ATOM 37 CA ALA B 9 26.700 2.084 -17.398 0.064 +ATOM 38 CB ALA B 9 25.993 1.918 -17.575 0.127 +ATOM 39 CA ALA B 10 29.955 3.532 -15.980 0.000 +ATOM 40 CB ALA B 10 29.624 3.961 -15.466 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 977.78 ENERGY -2.28849E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.331 0.385 0.403 0.053 +ATOM 3 CA ALA A 2 4.435 -3.760 0.000 0.023 +ATOM 4 CB ALA A 2 4.388 -4.473 -0.068 0.037 +ATOM 5 CA ALA A 3 3.612 -3.954 -3.711 0.007 +ATOM 6 CB ALA A 3 3.062 -3.752 -4.170 0.116 +ATOM 7 CA ALA A 4 7.006 -2.572 -4.549 0.002 +ATOM 8 CB ALA A 4 7.524 -2.069 -4.451 0.005 +ATOM 9 CA ALA A 5 8.388 -5.873 -3.148 0.002 +ATOM 10 CB ALA A 5 8.260 -6.089 -2.429 0.073 +ATOM 11 CA ALA A 6 5.474 -7.765 -4.727 0.024 +ATOM 12 CB ALA A 6 4.713 -7.798 -4.689 0.002 +ATOM 13 CA ALA A 7 6.492 -6.357 -8.124 0.013 +ATOM 14 CB ALA A 7 6.354 -5.599 -8.117 0.070 +ATOM 15 CA ALA A 8 10.060 -7.500 -7.387 0.025 +ATOM 16 CB ALA A 8 10.497 -7.461 -6.729 0.054 +ATOM 17 CA ALA A 9 8.856 -11.040 -8.122 0.007 +ATOM 18 CB ALA A 9 8.195 -11.256 -7.964 0.080 +ATOM 19 CA ALA A 10 9.212 -10.529 -11.830 0.031 +ATOM 20 CB ALA A 10 8.805 -10.131 -12.350 0.024 +TER +ATOM 21 CA ALA B 1 15.864 -8.791 -8.795 0.002 +ATOM 22 CB ALA B 1 16.618 -8.974 -8.646 0.025 +ATOM 23 CA ALA B 2 18.149 -6.098 -10.304 0.022 +ATOM 24 CB ALA B 2 17.594 -5.710 -10.701 0.057 +ATOM 25 CA ALA B 3 20.451 -6.168 -7.295 0.020 +ATOM 26 CB ALA B 3 20.173 -5.966 -6.668 0.009 +ATOM 27 CA ALA B 4 21.912 -9.518 -8.327 0.021 +ATOM 28 CB ALA B 4 21.397 -10.088 -8.221 0.073 +ATOM 29 CA ALA B 5 22.000 -8.527 -11.963 0.012 +ATOM 30 CB ALA B 5 21.324 -8.447 -11.899 0.066 +ATOM 31 CA ALA B 6 23.798 -5.172 -11.702 0.008 +ATOM 32 CB ALA B 6 24.450 -5.378 -11.300 0.067 +ATOM 33 CA ALA B 7 25.133 -3.977 -15.129 0.001 +ATOM 34 CB ALA B 7 24.561 -4.208 -15.472 0.053 +ATOM 35 CA ALA B 8 27.896 -1.624 -16.054 0.074 +ATOM 36 CB ALA B 8 28.558 -1.912 -16.323 0.151 +ATOM 37 CA ALA B 9 27.352 1.253 -18.447 0.079 +ATOM 38 CB ALA B 9 26.675 0.993 -18.649 0.155 +ATOM 39 CA ALA B 10 30.077 3.182 -16.669 0.000 +ATOM 40 CB ALA B 10 29.995 3.828 -16.935 0.007 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 987.20 ENERGY -1.95724E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.376 -0.148 0.441 0.057 +ATOM 3 CA ALA A 2 3.895 -3.761 0.000 0.011 +ATOM 4 CB ALA A 2 3.551 -4.320 0.324 0.129 +ATOM 5 CA ALA A 3 3.510 -3.951 -3.768 0.001 +ATOM 6 CB ALA A 3 2.854 -3.831 -3.524 0.036 +ATOM 7 CA ALA A 4 7.215 -3.329 -4.270 0.011 +ATOM 8 CB ALA A 4 7.479 -2.643 -4.390 0.066 +ATOM 9 CA ALA A 5 7.845 -6.311 -2.007 0.017 +ATOM 10 CB ALA A 5 7.513 -6.090 -1.347 0.014 +ATOM 11 CA ALA A 6 5.277 -8.386 -3.835 0.014 +ATOM 12 CB ALA A 6 4.543 -8.522 -3.610 0.041 +ATOM 13 CA ALA A 7 6.783 -7.309 -7.149 0.028 +ATOM 14 CB ALA A 7 6.738 -6.584 -7.462 0.008 +ATOM 15 CA ALA A 8 10.245 -8.039 -5.948 0.013 +ATOM 16 CB ALA A 8 10.889 -7.802 -5.597 0.015 +ATOM 17 CA ALA A 9 9.205 -11.691 -5.479 0.014 +ATOM 18 CB ALA A 9 8.810 -11.681 -4.940 0.013 +ATOM 19 CA ALA A 10 8.445 -11.895 -9.211 0.005 +ATOM 20 CB ALA A 10 8.224 -11.326 -9.576 0.033 +TER +ATOM 21 CA ALA B 1 16.443 -10.500 -6.199 0.010 +ATOM 22 CB ALA B 1 16.733 -10.859 -5.604 0.036 +ATOM 23 CA ALA B 2 18.071 -8.511 -8.969 0.023 +ATOM 24 CB ALA B 2 17.849 -7.844 -9.131 0.023 +ATOM 25 CA ALA B 3 20.311 -6.695 -6.472 0.020 +ATOM 26 CB ALA B 3 19.935 -6.252 -6.021 0.018 +ATOM 27 CA ALA B 4 22.064 -9.982 -5.733 0.066 +ATOM 28 CB ALA B 4 21.812 -10.495 -5.294 0.021 +ATOM 29 CA ALA B 5 21.884 -11.177 -9.326 0.012 +ATOM 30 CB ALA B 5 21.490 -10.904 -9.899 0.017 +ATOM 31 CA ALA B 6 24.611 -8.719 -10.440 0.027 +ATOM 32 CB ALA B 6 25.106 -9.192 -10.431 0.034 +ATOM 33 CA ALA B 7 24.494 -8.123 -14.212 0.084 +ATOM 34 CB ALA B 7 24.202 -7.622 -13.852 0.024 +ATOM 35 CA ALA B 8 26.258 -5.130 -15.683 0.093 +ATOM 36 CB ALA B 8 26.543 -4.593 -15.254 0.110 +ATOM 37 CA ALA B 9 27.263 -4.185 -19.130 0.005 +ATOM 38 CB ALA B 9 26.852 -3.703 -19.523 0.078 +ATOM 39 CA ALA B 10 30.670 -2.536 -18.619 0.000 +ATOM 40 CB ALA B 10 30.951 -2.106 -18.176 0.111 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 997.20 ENERGY -2.78116E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.454 0.083 0.323 0.041 +ATOM 3 CA ALA A 2 3.879 -3.742 0.000 0.010 +ATOM 4 CB ALA A 2 3.361 -4.192 0.294 0.069 +ATOM 5 CA ALA A 3 3.495 -3.711 -3.773 0.013 +ATOM 6 CB ALA A 3 2.916 -3.325 -3.996 0.054 +ATOM 7 CA ALA A 4 7.297 -3.171 -4.188 0.014 +ATOM 8 CB ALA A 4 7.179 -2.555 -4.587 0.078 +ATOM 9 CA ALA A 5 7.930 -6.101 -1.777 0.001 +ATOM 10 CB ALA A 5 7.613 -6.024 -1.111 0.030 +ATOM 11 CA ALA A 6 5.349 -8.209 -3.542 0.026 +ATOM 12 CB ALA A 6 4.624 -8.085 -3.331 0.018 +ATOM 13 CA ALA A 7 7.046 -7.480 -6.835 0.036 +ATOM 14 CB ALA A 7 7.062 -6.805 -7.160 0.021 +ATOM 15 CA ALA A 8 10.409 -7.923 -5.217 0.011 +ATOM 16 CB ALA A 8 10.906 -7.366 -5.060 0.051 +ATOM 17 CA ALA A 9 9.338 -10.826 -2.961 0.007 +ATOM 18 CB ALA A 9 8.639 -10.801 -2.654 0.018 +ATOM 19 CA ALA A 10 8.423 -12.826 -6.075 0.018 +ATOM 20 CB ALA A 10 8.272 -12.565 -6.766 0.023 +TER +ATOM 21 CA ALA B 1 16.737 -11.095 -4.303 0.030 +ATOM 22 CB ALA B 1 17.192 -11.334 -3.738 0.010 +ATOM 23 CA ALA B 2 18.596 -10.480 -7.551 0.024 +ATOM 24 CB ALA B 2 18.638 -9.940 -8.142 0.054 +ATOM 25 CA ALA B 3 20.604 -7.550 -6.224 0.002 +ATOM 26 CB ALA B 3 20.015 -7.129 -6.083 0.072 +ATOM 27 CA ALA B 4 22.411 -9.852 -3.836 0.014 +ATOM 28 CB ALA B 4 22.202 -10.225 -3.201 0.025 +ATOM 29 CA ALA B 5 22.874 -12.504 -6.578 0.006 +ATOM 30 CB ALA B 5 22.400 -12.989 -6.797 0.126 +ATOM 31 CA ALA B 6 24.502 -10.289 -9.262 0.057 +ATOM 32 CB ALA B 6 25.100 -9.863 -9.443 0.005 +ATOM 33 CA ALA B 7 23.247 -10.310 -12.818 0.031 +ATOM 34 CB ALA B 7 22.593 -10.591 -13.226 0.112 +ATOM 35 CA ALA B 8 25.797 -7.983 -14.371 0.036 +ATOM 36 CB ALA B 8 25.988 -7.785 -13.696 0.163 +ATOM 37 CA ALA B 9 27.596 -8.736 -17.636 0.094 +ATOM 38 CB ALA B 9 27.105 -8.468 -18.156 0.018 +ATOM 39 CA ALA B 10 31.387 -8.939 -17.976 0.000 +ATOM 40 CB ALA B 10 31.928 -8.458 -18.263 0.131 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1005.66 ENERGY -1.64432E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.124 0.266 0.617 0.024 +ATOM 3 CA ALA A 2 3.787 -3.856 0.000 0.009 +ATOM 4 CB ALA A 2 3.297 -4.340 0.306 0.012 +ATOM 5 CA ALA A 3 3.166 -3.978 -3.763 0.002 +ATOM 6 CB ALA A 3 3.068 -3.999 -4.456 0.002 +ATOM 7 CA ALA A 4 6.891 -3.530 -4.488 0.019 +ATOM 8 CB ALA A 4 7.118 -2.941 -4.964 0.120 +ATOM 9 CA ALA A 5 7.596 -5.549 -1.333 0.006 +ATOM 10 CB ALA A 5 7.505 -4.821 -1.199 0.027 +ATOM 11 CA ALA A 6 5.465 -8.345 -2.861 0.008 +ATOM 12 CB ALA A 6 4.731 -8.113 -2.935 0.041 +ATOM 13 CA ALA A 7 7.362 -8.238 -6.121 0.004 +ATOM 14 CB ALA A 7 7.338 -7.669 -6.485 0.003 +ATOM 15 CA ALA A 8 10.635 -8.548 -4.188 0.010 +ATOM 16 CB ALA A 8 11.041 -7.958 -4.466 0.022 +ATOM 17 CA ALA A 9 8.914 -10.920 -1.703 0.010 +ATOM 18 CB ALA A 9 8.325 -10.706 -1.290 0.045 +ATOM 19 CA ALA A 10 9.129 -13.671 -4.251 0.001 +ATOM 20 CB ALA A 10 8.749 -13.725 -4.839 0.061 +TER +ATOM 21 CA ALA B 1 16.570 -11.181 -2.901 0.015 +ATOM 22 CB ALA B 1 17.165 -11.021 -2.583 0.041 +ATOM 23 CA ALA B 2 18.476 -12.385 -5.956 0.027 +ATOM 24 CB ALA B 2 18.063 -12.594 -6.516 0.051 +ATOM 25 CA ALA B 3 20.757 -9.316 -5.996 0.013 +ATOM 26 CB ALA B 3 20.780 -8.697 -5.668 0.109 +ATOM 27 CA ALA B 4 22.343 -10.358 -2.664 0.006 +ATOM 28 CB ALA B 4 22.166 -10.407 -1.980 0.000 +ATOM 29 CA ALA B 5 24.263 -13.086 -4.486 0.079 +ATOM 30 CB ALA B 5 24.020 -13.769 -4.563 0.074 +ATOM 31 CA ALA B 6 24.793 -11.433 -7.856 0.038 +ATOM 32 CB ALA B 6 25.270 -11.698 -8.323 0.025 +ATOM 33 CA ALA B 7 22.854 -12.273 -11.076 0.004 +ATOM 34 CB ALA B 7 22.555 -11.988 -11.584 0.103 +ATOM 35 CA ALA B 8 25.485 -10.762 -13.480 0.033 +ATOM 36 CB ALA B 8 26.068 -10.697 -13.007 0.004 +ATOM 37 CA ALA B 9 27.745 -12.227 -16.160 0.157 +ATOM 38 CB ALA B 9 27.693 -11.888 -16.804 0.027 +ATOM 39 CA ALA B 10 30.014 -14.042 -13.698 0.000 +ATOM 40 CB ALA B 10 30.698 -13.874 -13.485 0.114 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1015.66 ENERGY -1.82001E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 3.894 0.425 0.604 0.033 +ATOM 3 CA ALA A 2 3.850 -3.818 0.000 0.014 +ATOM 4 CB ALA A 2 3.533 -4.458 -0.225 0.027 +ATOM 5 CA ALA A 3 3.518 -3.739 -3.782 0.016 +ATOM 6 CB ALA A 3 2.842 -3.615 -4.058 0.029 +ATOM 7 CA ALA A 4 7.027 -2.360 -4.019 0.010 +ATOM 8 CB ALA A 4 7.210 -1.778 -3.661 0.117 +ATOM 9 CA ALA A 5 8.441 -5.442 -2.234 0.011 +ATOM 10 CB ALA A 5 8.422 -5.884 -1.671 0.029 +ATOM 11 CA ALA A 6 6.039 -7.517 -4.313 0.007 +ATOM 12 CB ALA A 6 5.482 -7.149 -4.682 0.016 +ATOM 13 CA ALA A 7 8.112 -6.924 -7.339 0.004 +ATOM 14 CB ALA A 7 7.856 -6.221 -7.492 0.001 +ATOM 15 CA ALA A 8 11.059 -7.499 -4.991 0.007 +ATOM 16 CB ALA A 8 11.424 -7.150 -4.529 0.011 +ATOM 17 CA ALA A 9 9.803 -11.030 -4.263 0.010 +ATOM 18 CB ALA A 9 9.180 -10.940 -3.945 0.043 +ATOM 19 CA ALA A 10 10.734 -12.304 -7.710 0.015 +ATOM 20 CB ALA A 10 11.063 -12.172 -8.416 0.060 +TER +ATOM 21 CA ALA B 1 17.099 -10.303 -6.158 0.012 +ATOM 22 CB ALA B 1 17.437 -9.876 -5.679 0.036 +ATOM 23 CA ALA B 2 19.629 -11.407 -8.802 0.006 +ATOM 24 CB ALA B 2 19.542 -11.795 -9.375 0.042 +ATOM 25 CA ALA B 3 21.687 -8.284 -8.333 0.025 +ATOM 26 CB ALA B 3 21.687 -7.580 -7.991 0.073 +ATOM 27 CA ALA B 4 23.374 -9.841 -5.269 0.035 +ATOM 28 CB ALA B 4 22.814 -9.864 -4.766 0.042 +ATOM 29 CA ALA B 5 25.248 -12.500 -7.233 0.017 +ATOM 30 CB ALA B 5 25.265 -13.117 -7.580 0.059 +ATOM 31 CA ALA B 6 26.243 -10.152 -10.113 0.015 +ATOM 32 CB ALA B 6 26.816 -10.190 -10.576 0.046 +ATOM 33 CA ALA B 7 23.624 -9.010 -12.686 0.066 +ATOM 34 CB ALA B 7 22.940 -8.779 -12.652 0.091 +ATOM 35 CA ALA B 8 25.807 -6.585 -14.679 0.081 +ATOM 36 CB ALA B 8 26.377 -6.070 -14.696 0.021 +ATOM 37 CA ALA B 9 27.631 -9.557 -16.159 0.061 +ATOM 38 CB ALA B 9 27.555 -9.163 -16.785 0.090 +ATOM 39 CA ALA B 10 30.639 -11.769 -15.949 0.000 +ATOM 40 CB ALA B 10 30.855 -11.562 -16.632 0.060 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1025.66 ENERGY -2.10977E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.478 -0.101 0.261 0.003 +ATOM 3 CA ALA A 2 3.901 -3.817 0.000 0.037 +ATOM 4 CB ALA A 2 3.296 -4.260 0.216 0.034 +ATOM 5 CA ALA A 3 3.759 -4.158 -3.780 0.009 +ATOM 6 CB ALA A 3 3.453 -3.750 -4.328 0.100 +ATOM 7 CA ALA A 4 7.473 -3.551 -4.032 0.005 +ATOM 8 CB ALA A 4 7.977 -3.035 -4.058 0.040 +ATOM 9 CA ALA A 5 8.066 -6.508 -1.798 0.001 +ATOM 10 CB ALA A 5 7.457 -6.704 -1.425 0.056 +ATOM 11 CA ALA A 6 6.681 -8.683 -4.653 0.038 +ATOM 12 CB ALA A 6 5.982 -8.655 -4.655 0.021 +ATOM 13 CA ALA A 7 8.875 -6.581 -6.950 0.010 +ATOM 14 CB ALA A 7 8.974 -5.892 -6.806 0.049 +ATOM 15 CA ALA A 8 11.851 -7.868 -4.926 0.016 +ATOM 16 CB ALA A 8 12.104 -7.402 -4.439 0.020 +ATOM 17 CA ALA A 9 10.566 -11.462 -4.952 0.004 +ATOM 18 CB ALA A 9 9.821 -11.611 -4.884 0.003 +ATOM 19 CA ALA A 10 12.012 -12.113 -8.497 0.008 +ATOM 20 CB ALA A 10 11.895 -11.673 -9.107 0.089 +TER +ATOM 21 CA ALA B 1 17.989 -11.429 -7.418 0.004 +ATOM 22 CB ALA B 1 18.128 -11.313 -6.674 0.135 +ATOM 23 CA ALA B 2 20.915 -11.457 -9.723 0.009 +ATOM 24 CB ALA B 2 21.505 -11.312 -10.129 0.002 +ATOM 25 CA ALA B 3 22.136 -8.286 -7.990 0.002 +ATOM 26 CB ALA B 3 21.397 -8.203 -7.884 0.098 +ATOM 27 CA ALA B 4 24.412 -10.177 -5.561 0.004 +ATOM 28 CB ALA B 4 24.389 -10.067 -4.828 0.090 +ATOM 29 CA ALA B 5 25.223 -13.156 -7.789 0.025 +ATOM 30 CB ALA B 5 25.186 -13.763 -8.264 0.009 +ATOM 31 CA ALA B 6 26.890 -11.275 -10.713 0.005 +ATOM 32 CB ALA B 6 27.280 -11.392 -11.302 0.061 +ATOM 33 CA ALA B 7 24.503 -8.847 -12.342 0.041 +ATOM 34 CB ALA B 7 23.914 -8.384 -12.193 0.058 +ATOM 35 CA ALA B 8 27.178 -7.400 -14.561 0.011 +ATOM 36 CB ALA B 8 27.844 -7.377 -14.220 0.033 +ATOM 37 CA ALA B 9 27.785 -10.532 -16.621 0.022 +ATOM 38 CB ALA B 9 27.534 -10.229 -17.307 0.086 +ATOM 39 CA ALA B 10 31.358 -11.700 -17.357 0.000 +ATOM 40 CB ALA B 10 31.477 -11.112 -17.745 0.079 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1033.52 ENERGY -1.82964E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.040 +ATOM 2 CB ALA A 1 3.870 0.560 0.524 0.062 +ATOM 3 CA ALA A 2 3.829 -3.848 0.000 0.003 +ATOM 4 CB ALA A 2 3.153 -4.171 0.078 0.054 +ATOM 5 CA ALA A 3 3.629 -3.786 -3.827 0.016 +ATOM 6 CB ALA A 3 3.228 -3.326 -4.318 0.050 +ATOM 7 CA ALA A 4 6.882 -1.853 -3.764 0.020 +ATOM 8 CB ALA A 4 7.089 -1.305 -3.266 0.017 +ATOM 9 CA ALA A 5 8.497 -4.960 -2.300 0.042 +ATOM 10 CB ALA A 5 8.339 -4.862 -1.573 0.044 +ATOM 11 CA ALA A 6 6.473 -7.186 -4.629 0.002 +ATOM 12 CB ALA A 6 5.775 -7.183 -4.769 0.025 +ATOM 13 CA ALA A 7 8.491 -5.647 -7.538 0.014 +ATOM 14 CB ALA A 7 8.296 -4.967 -7.744 0.023 +ATOM 15 CA ALA A 8 11.586 -6.240 -5.411 0.000 +ATOM 16 CB ALA A 8 12.029 -6.439 -4.835 0.031 +ATOM 17 CA ALA A 9 10.664 -9.973 -5.283 0.010 +ATOM 18 CB ALA A 9 10.081 -10.216 -5.085 0.067 +ATOM 19 CA ALA A 10 10.604 -9.787 -9.102 0.005 +ATOM 20 CB ALA A 10 10.662 -9.209 -9.543 0.054 +TER +ATOM 21 CA ALA B 1 17.426 -9.578 -8.449 0.018 +ATOM 22 CB ALA B 1 17.412 -9.834 -7.733 0.032 +ATOM 23 CA ALA B 2 20.412 -9.968 -10.886 0.022 +ATOM 24 CB ALA B 2 20.036 -10.291 -11.422 0.084 +ATOM 25 CA ALA B 3 21.866 -6.878 -9.425 0.017 +ATOM 26 CB ALA B 3 21.981 -6.296 -8.966 0.035 +ATOM 27 CA ALA B 4 23.246 -8.848 -6.528 0.008 +ATOM 28 CB ALA B 4 22.722 -9.198 -6.030 0.044 +ATOM 29 CA ALA B 5 25.087 -11.389 -8.686 0.021 +ATOM 30 CB ALA B 5 24.714 -12.009 -8.488 0.068 +ATOM 31 CA ALA B 6 26.825 -8.714 -10.764 0.013 +ATOM 32 CB ALA B 6 27.370 -8.798 -11.341 0.072 +ATOM 33 CA ALA B 7 24.674 -6.401 -12.913 0.009 +ATOM 34 CB ALA B 7 24.128 -5.871 -12.940 0.021 +ATOM 35 CA ALA B 8 27.754 -5.069 -14.760 0.010 +ATOM 36 CB ALA B 8 28.439 -5.016 -14.712 0.094 +ATOM 37 CA ALA B 9 27.492 -7.811 -17.412 0.009 +ATOM 38 CB ALA B 9 27.369 -7.597 -18.084 0.141 +ATOM 39 CA ALA B 10 31.068 -9.047 -17.516 0.000 +ATOM 40 CB ALA B 10 31.199 -8.382 -17.685 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1043.52 ENERGY -2.56652E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.106 0.577 0.334 0.034 +ATOM 3 CA ALA A 2 3.945 -3.780 0.000 0.002 +ATOM 4 CB ALA A 2 3.359 -4.299 0.060 0.063 +ATOM 5 CA ALA A 3 3.572 -3.785 -3.819 0.047 +ATOM 6 CB ALA A 3 3.048 -3.385 -3.894 0.051 +ATOM 7 CA ALA A 4 6.970 -2.128 -4.237 0.011 +ATOM 8 CB ALA A 4 7.093 -1.487 -3.841 0.058 +ATOM 9 CA ALA A 5 8.339 -4.103 -1.194 0.020 +ATOM 10 CB ALA A 5 8.039 -4.172 -0.556 0.080 +ATOM 11 CA ALA A 6 6.919 -7.303 -2.588 0.004 +ATOM 12 CB ALA A 6 6.256 -7.556 -2.467 0.005 +ATOM 13 CA ALA A 7 7.494 -6.062 -6.099 0.007 +ATOM 14 CB ALA A 7 7.071 -5.686 -6.591 0.077 +ATOM 15 CA ALA A 8 11.201 -6.340 -5.481 0.029 +ATOM 16 CB ALA A 8 11.847 -6.157 -5.229 0.031 +ATOM 17 CA ALA A 9 10.710 -9.316 -3.242 0.013 +ATOM 18 CB ALA A 9 10.397 -9.356 -2.573 0.027 +ATOM 19 CA ALA A 10 9.286 -11.250 -6.157 0.030 +ATOM 20 CB ALA A 10 8.937 -11.054 -6.756 0.098 +TER +ATOM 21 CA ALA B 1 16.409 -11.210 -7.072 0.032 +ATOM 22 CB ALA B 1 16.833 -10.945 -6.599 0.092 +ATOM 23 CA ALA B 2 19.696 -11.770 -8.817 0.037 +ATOM 24 CB ALA B 2 20.003 -11.954 -9.490 0.014 +ATOM 25 CA ALA B 3 20.900 -8.295 -7.946 0.007 +ATOM 26 CB ALA B 3 20.453 -7.745 -7.676 0.069 +ATOM 27 CA ALA B 4 22.390 -9.499 -4.725 0.043 +ATOM 28 CB ALA B 4 21.978 -10.039 -4.361 0.013 +ATOM 29 CA ALA B 5 24.472 -11.913 -6.666 0.048 +ATOM 30 CB ALA B 5 24.163 -12.323 -7.249 0.078 +ATOM 31 CA ALA B 6 26.338 -9.371 -8.836 0.003 +ATOM 32 CB ALA B 6 27.038 -9.301 -8.949 0.023 +ATOM 33 CA ALA B 7 25.156 -8.356 -12.287 0.005 +ATOM 34 CB ALA B 7 24.864 -7.865 -12.679 0.017 +ATOM 35 CA ALA B 8 28.469 -7.710 -13.983 0.025 +ATOM 36 CB ALA B 8 28.830 -7.835 -13.298 0.144 +ATOM 37 CA ALA B 9 28.860 -10.495 -16.517 0.045 +ATOM 38 CB ALA B 9 28.622 -10.189 -17.129 0.193 +ATOM 39 CA ALA B 10 31.529 -12.571 -14.769 0.000 +ATOM 40 CB ALA B 10 32.110 -12.580 -15.194 0.007 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1049.70 ENERGY -2.26793E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.045 +ATOM 2 CB ALA A 1 4.244 0.344 0.478 0.069 +ATOM 3 CA ALA A 2 4.012 -3.778 0.000 0.042 +ATOM 4 CB ALA A 2 3.918 -4.520 -0.209 0.017 +ATOM 5 CA ALA A 3 3.125 -3.714 -3.741 0.029 +ATOM 6 CB ALA A 3 2.621 -3.328 -4.076 0.086 +ATOM 7 CA ALA A 4 6.524 -2.277 -4.554 0.052 +ATOM 8 CB ALA A 4 6.898 -1.834 -4.198 0.017 +ATOM 9 CA ALA A 5 8.292 -4.473 -2.020 0.005 +ATOM 10 CB ALA A 5 8.318 -4.155 -1.339 0.024 +ATOM 11 CA ALA A 6 6.417 -7.518 -3.113 0.055 +ATOM 12 CB ALA A 6 5.618 -7.505 -3.166 0.007 +ATOM 13 CA ALA A 7 7.252 -6.609 -6.765 0.011 +ATOM 14 CB ALA A 7 6.599 -6.270 -6.961 0.193 +ATOM 15 CA ALA A 8 10.877 -6.312 -5.914 0.012 +ATOM 16 CB ALA A 8 11.212 -5.604 -5.867 0.138 +ATOM 17 CA ALA A 9 10.749 -9.331 -3.637 0.019 +ATOM 18 CB ALA A 9 10.411 -9.343 -2.958 0.018 +ATOM 19 CA ALA A 10 8.838 -11.468 -6.105 0.007 +ATOM 20 CB ALA A 10 8.681 -10.713 -6.363 0.029 +TER +ATOM 21 CA ALA B 1 15.866 -11.155 -8.092 0.014 +ATOM 22 CB ALA B 1 15.817 -11.258 -7.307 0.057 +ATOM 23 CA ALA B 2 19.426 -11.529 -9.516 0.023 +ATOM 24 CB ALA B 2 19.640 -11.549 -10.211 0.020 +ATOM 25 CA ALA B 3 20.240 -8.001 -8.379 0.033 +ATOM 26 CB ALA B 3 19.608 -7.672 -8.229 0.048 +ATOM 27 CA ALA B 4 22.201 -9.395 -5.383 0.012 +ATOM 28 CB ALA B 4 22.061 -9.309 -4.640 0.011 +ATOM 29 CA ALA B 5 23.990 -11.966 -7.656 0.021 +ATOM 30 CB ALA B 5 23.527 -12.063 -8.212 0.029 +ATOM 31 CA ALA B 6 25.873 -9.304 -9.648 0.006 +ATOM 32 CB ALA B 6 26.644 -9.441 -9.382 0.044 +ATOM 33 CA ALA B 7 25.087 -8.012 -13.117 0.013 +ATOM 34 CB ALA B 7 24.456 -7.793 -12.825 0.022 +ATOM 35 CA ALA B 8 28.613 -7.588 -14.384 0.011 +ATOM 36 CB ALA B 8 29.150 -7.831 -13.928 0.084 +ATOM 37 CA ALA B 9 30.211 -9.552 -17.201 0.106 +ATOM 38 CB ALA B 9 30.598 -9.389 -17.755 0.181 +ATOM 39 CA ALA B 10 31.514 -12.767 -15.618 0.000 +ATOM 40 CB ALA B 10 32.170 -13.123 -15.649 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1059.53 ENERGY -2.48595E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.073 +ATOM 2 CB ALA A 1 3.735 0.293 0.713 0.037 +ATOM 3 CA ALA A 2 4.194 -3.806 0.000 0.005 +ATOM 4 CB ALA A 2 4.055 -4.466 0.083 0.067 +ATOM 5 CA ALA A 3 2.233 -4.335 -3.273 0.008 +ATOM 6 CB ALA A 3 2.093 -3.978 -3.979 0.080 +ATOM 7 CA ALA A 4 5.482 -3.404 -5.052 0.003 +ATOM 8 CB ALA A 4 5.836 -2.701 -5.014 0.026 +ATOM 9 CA ALA A 5 7.392 -5.432 -2.591 0.019 +ATOM 10 CB ALA A 5 7.675 -5.348 -1.934 0.068 +ATOM 11 CA ALA A 6 5.705 -8.591 -3.797 0.004 +ATOM 12 CB ALA A 6 4.958 -8.515 -3.787 0.042 +ATOM 13 CA ALA A 7 6.227 -7.623 -7.406 0.000 +ATOM 14 CB ALA A 7 5.784 -7.096 -7.747 0.154 +ATOM 15 CA ALA A 8 9.988 -7.553 -6.884 0.026 +ATOM 16 CB ALA A 8 10.539 -7.238 -6.550 0.066 +ATOM 17 CA ALA A 9 9.781 -10.547 -4.638 0.004 +ATOM 18 CB ALA A 9 9.478 -10.507 -3.958 0.171 +ATOM 19 CA ALA A 10 8.241 -12.472 -7.505 0.016 +ATOM 20 CB ALA A 10 7.905 -12.037 -7.991 0.096 +TER +ATOM 21 CA ALA B 1 15.195 -11.135 -8.153 0.026 +ATOM 22 CB ALA B 1 15.293 -10.810 -7.500 0.003 +ATOM 23 CA ALA B 2 18.186 -11.721 -10.351 0.007 +ATOM 24 CB ALA B 2 18.136 -11.781 -11.093 0.021 +ATOM 25 CA ALA B 3 19.503 -8.211 -10.035 0.005 +ATOM 26 CB ALA B 3 19.708 -7.564 -9.712 0.026 +ATOM 27 CA ALA B 4 21.732 -9.178 -7.089 0.013 +ATOM 28 CB ALA B 4 21.537 -9.307 -6.395 0.116 +ATOM 29 CA ALA B 5 22.690 -12.333 -9.004 0.042 +ATOM 30 CB ALA B 5 22.081 -12.753 -9.194 0.016 +ATOM 31 CA ALA B 6 25.044 -10.424 -11.176 0.004 +ATOM 32 CB ALA B 6 25.464 -10.930 -11.461 0.054 +ATOM 33 CA ALA B 7 24.592 -8.103 -14.129 0.028 +ATOM 34 CB ALA B 7 23.984 -7.749 -14.344 0.001 +ATOM 35 CA ALA B 8 28.370 -7.849 -14.386 0.001 +ATOM 36 CB ALA B 8 29.083 -7.734 -14.131 0.080 +ATOM 37 CA ALA B 9 30.320 -9.703 -17.038 0.028 +ATOM 38 CB ALA B 9 30.511 -9.431 -17.724 0.049 +ATOM 39 CA ALA B 10 32.449 -12.726 -16.022 0.000 +ATOM 40 CB ALA B 10 33.066 -12.643 -16.424 0.126 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1069.53 ENERGY -2.43605E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.165 0.405 0.414 0.223 +ATOM 3 CA ALA A 2 3.782 -3.760 0.000 0.004 +ATOM 4 CB ALA A 2 3.286 -3.898 0.544 0.019 +ATOM 5 CA ALA A 3 1.790 -4.091 -3.149 0.032 +ATOM 6 CB ALA A 3 1.661 -3.705 -3.844 0.035 +ATOM 7 CA ALA A 4 4.702 -2.703 -5.079 0.004 +ATOM 8 CB ALA A 4 5.119 -2.121 -5.044 0.038 +ATOM 9 CA ALA A 5 6.850 -5.493 -3.660 0.023 +ATOM 10 CB ALA A 5 7.021 -5.568 -2.930 0.096 +ATOM 11 CA ALA A 6 4.481 -8.146 -5.018 0.050 +ATOM 12 CB ALA A 6 3.864 -7.925 -4.598 0.045 +ATOM 13 CA ALA A 7 4.751 -6.448 -8.372 0.078 +ATOM 14 CB ALA A 7 5.123 -6.135 -8.903 0.012 +ATOM 15 CA ALA A 8 8.507 -6.850 -8.312 0.041 +ATOM 16 CB ALA A 8 8.985 -6.444 -7.825 0.087 +ATOM 17 CA ALA A 9 8.012 -10.503 -7.415 0.011 +ATOM 18 CB ALA A 9 7.438 -10.746 -7.106 0.008 +ATOM 19 CA ALA A 10 7.870 -11.688 -11.035 0.018 +ATOM 20 CB ALA A 10 7.971 -11.337 -11.700 0.069 +TER +ATOM 21 CA ALA B 1 15.063 -8.247 -9.613 0.008 +ATOM 22 CB ALA B 1 15.740 -8.183 -9.421 0.027 +ATOM 23 CA ALA B 2 16.845 -8.577 -12.927 0.016 +ATOM 24 CB ALA B 2 16.521 -8.326 -13.617 0.031 +ATOM 25 CA ALA B 3 18.911 -5.506 -12.168 0.033 +ATOM 26 CB ALA B 3 18.800 -4.835 -11.924 0.077 +ATOM 27 CA ALA B 4 20.748 -7.515 -9.530 0.016 +ATOM 28 CB ALA B 4 20.459 -7.874 -8.941 0.014 +ATOM 29 CA ALA B 5 21.402 -10.322 -11.989 0.014 +ATOM 30 CB ALA B 5 20.701 -10.367 -11.928 0.055 +ATOM 31 CA ALA B 6 24.495 -8.597 -13.404 0.009 +ATOM 32 CB ALA B 6 25.142 -8.920 -13.338 0.046 +ATOM 33 CA ALA B 7 23.966 -5.426 -15.410 0.006 +ATOM 34 CB ALA B 7 23.302 -5.210 -15.399 0.091 +ATOM 35 CA ALA B 8 27.763 -4.622 -15.181 0.006 +ATOM 36 CB ALA B 8 28.225 -5.134 -14.881 0.075 +ATOM 37 CA ALA B 9 29.996 -6.039 -17.911 0.020 +ATOM 38 CB ALA B 9 30.505 -5.736 -18.334 0.056 +ATOM 39 CA ALA B 10 33.087 -8.267 -18.044 0.000 +ATOM 40 CB ALA B 10 33.459 -8.204 -18.698 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1079.53 ENERGY -2.69767E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 4.391 0.223 0.311 0.016 +ATOM 3 CA ALA A 2 3.972 -3.811 0.000 0.015 +ATOM 4 CB ALA A 2 3.660 -4.199 0.452 0.042 +ATOM 5 CA ALA A 3 2.098 -3.921 -3.321 0.014 +ATOM 6 CB ALA A 3 1.796 -3.571 -3.854 0.186 +ATOM 7 CA ALA A 4 5.175 -3.020 -5.329 0.013 +ATOM 8 CB ALA A 4 5.348 -2.341 -5.338 0.170 +ATOM 9 CA ALA A 5 6.949 -6.066 -4.035 0.035 +ATOM 10 CB ALA A 5 7.177 -6.253 -3.403 0.058 +ATOM 11 CA ALA A 6 3.912 -8.185 -4.692 0.024 +ATOM 12 CB ALA A 6 3.222 -8.020 -4.376 0.207 +ATOM 13 CA ALA A 7 3.776 -6.821 -8.228 0.002 +ATOM 14 CB ALA A 7 3.670 -6.224 -8.655 0.059 +ATOM 15 CA ALA A 8 7.425 -7.614 -8.927 0.006 +ATOM 16 CB ALA A 8 7.522 -7.429 -8.274 0.084 +ATOM 17 CA ALA A 9 6.946 -11.320 -8.435 0.015 +ATOM 18 CB ALA A 9 6.310 -11.696 -8.643 0.005 +ATOM 19 CA ALA A 10 8.789 -12.065 -11.639 0.033 +ATOM 20 CB ALA A 10 8.872 -11.749 -12.274 0.096 +TER +ATOM 21 CA ALA B 1 15.106 -7.401 -11.354 0.067 +ATOM 22 CB ALA B 1 15.660 -7.632 -10.935 0.061 +ATOM 23 CA ALA B 2 17.245 -6.763 -14.480 0.004 +ATOM 24 CB ALA B 2 17.010 -6.391 -15.103 0.014 +ATOM 25 CA ALA B 3 19.707 -4.432 -12.675 0.021 +ATOM 26 CB ALA B 3 19.170 -4.000 -12.917 0.009 +ATOM 27 CA ALA B 4 20.718 -7.131 -10.161 0.005 +ATOM 28 CB ALA B 4 20.276 -7.413 -9.632 0.017 +ATOM 29 CA ALA B 5 20.986 -10.004 -12.734 0.007 +ATOM 30 CB ALA B 5 20.509 -10.087 -13.302 0.002 +ATOM 31 CA ALA B 6 24.361 -8.841 -13.964 0.010 +ATOM 32 CB ALA B 6 24.908 -9.306 -14.065 0.047 +ATOM 33 CA ALA B 7 24.094 -5.342 -15.483 0.011 +ATOM 34 CB ALA B 7 23.524 -4.946 -15.414 0.047 +ATOM 35 CA ALA B 8 27.868 -4.656 -15.269 0.016 +ATOM 36 CB ALA B 8 28.124 -5.361 -15.218 0.032 +ATOM 37 CA ALA B 9 30.459 -4.666 -18.028 0.003 +ATOM 38 CB ALA B 9 30.990 -4.121 -18.201 0.025 +ATOM 39 CA ALA B 10 33.278 -7.205 -18.245 0.000 +ATOM 40 CB ALA B 10 33.310 -7.114 -18.944 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1087.62 ENERGY -1.35255E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.312 -0.061 0.496 0.070 +ATOM 3 CA ALA A 2 4.077 -3.776 0.000 0.002 +ATOM 4 CB ALA A 2 4.260 -4.406 0.485 0.024 +ATOM 5 CA ALA A 3 1.694 -3.935 -2.924 0.016 +ATOM 6 CB ALA A 3 1.631 -3.301 -2.645 0.090 +ATOM 7 CA ALA A 4 4.686 -3.708 -5.210 0.011 +ATOM 8 CB ALA A 4 5.322 -3.422 -5.282 0.018 +ATOM 9 CA ALA A 5 6.445 -6.433 -3.164 0.010 +ATOM 10 CB ALA A 5 6.617 -6.347 -2.405 0.064 +ATOM 11 CA ALA A 6 3.490 -8.742 -3.622 0.020 +ATOM 12 CB ALA A 6 2.749 -8.473 -3.727 0.045 +ATOM 13 CA ALA A 7 3.151 -7.785 -7.291 0.008 +ATOM 14 CB ALA A 7 2.759 -7.159 -7.069 0.018 +ATOM 15 CA ALA A 8 6.886 -8.410 -7.848 0.002 +ATOM 16 CB ALA A 8 7.579 -8.592 -7.577 0.043 +ATOM 17 CA ALA A 9 5.584 -12.063 -7.976 0.005 +ATOM 18 CB ALA A 9 5.105 -12.147 -8.530 0.010 +ATOM 19 CA ALA A 10 8.300 -13.085 -10.395 0.011 +ATOM 20 CB ALA A 10 7.942 -13.067 -10.997 0.029 +TER +ATOM 21 CA ALA B 1 14.879 -6.641 -11.696 0.026 +ATOM 22 CB ALA B 1 15.293 -6.720 -11.133 0.023 +ATOM 23 CA ALA B 2 17.491 -7.506 -14.279 0.012 +ATOM 24 CB ALA B 2 17.371 -7.724 -15.004 0.030 +ATOM 25 CA ALA B 3 20.083 -5.289 -12.568 0.001 +ATOM 26 CB ALA B 3 20.059 -4.581 -12.346 0.071 +ATOM 27 CA ALA B 4 20.493 -7.842 -9.814 0.015 +ATOM 28 CB ALA B 4 20.121 -7.888 -9.177 0.008 +ATOM 29 CA ALA B 5 20.658 -10.771 -12.194 0.003 +ATOM 30 CB ALA B 5 20.121 -11.021 -12.711 0.042 +ATOM 31 CA ALA B 6 23.877 -9.363 -13.607 0.022 +ATOM 32 CB ALA B 6 24.429 -9.806 -13.877 0.001 +ATOM 33 CA ALA B 7 23.901 -5.877 -14.961 0.022 +ATOM 34 CB ALA B 7 23.471 -5.258 -14.799 0.043 +ATOM 35 CA ALA B 8 27.621 -6.087 -14.191 0.070 +ATOM 36 CB ALA B 8 27.613 -6.457 -13.632 0.084 +ATOM 37 CA ALA B 9 30.261 -5.171 -16.901 0.009 +ATOM 38 CB ALA B 9 30.386 -4.483 -16.844 0.068 +ATOM 39 CA ALA B 10 32.310 -8.051 -18.307 0.000 +ATOM 40 CB ALA B 10 33.043 -7.808 -18.594 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1097.62 ENERGY -2.00648E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.233 0.400 0.456 0.025 +ATOM 3 CA ALA A 2 4.282 -3.802 0.000 0.014 +ATOM 4 CB ALA A 2 4.327 -4.323 0.425 0.048 +ATOM 5 CA ALA A 3 1.593 -4.011 -2.697 0.026 +ATOM 6 CB ALA A 3 1.014 -3.471 -2.737 0.027 +ATOM 7 CA ALA A 4 4.313 -3.421 -5.286 0.022 +ATOM 8 CB ALA A 4 4.802 -2.806 -5.199 0.050 +ATOM 9 CA ALA A 5 6.281 -6.474 -3.994 0.004 +ATOM 10 CB ALA A 5 6.311 -6.614 -3.229 0.051 +ATOM 11 CA ALA A 6 3.137 -8.627 -3.910 0.019 +ATOM 12 CB ALA A 6 2.511 -8.289 -3.876 0.104 +ATOM 13 CA ALA A 7 2.278 -7.605 -7.483 0.023 +ATOM 14 CB ALA A 7 2.090 -6.893 -7.681 0.028 +ATOM 15 CA ALA A 8 5.782 -8.647 -8.594 0.027 +ATOM 16 CB ALA A 8 6.397 -8.139 -8.432 0.073 +ATOM 17 CA ALA A 9 4.866 -12.286 -8.148 0.019 +ATOM 18 CB ALA A 9 4.240 -12.537 -8.381 0.126 +ATOM 19 CA ALA A 10 7.326 -13.181 -10.954 0.039 +ATOM 20 CB ALA A 10 7.009 -13.323 -11.625 0.044 +TER +ATOM 21 CA ALA B 1 14.575 -5.524 -11.896 0.010 +ATOM 22 CB ALA B 1 14.935 -5.586 -11.220 0.024 +ATOM 23 CA ALA B 2 17.010 -6.579 -14.672 0.004 +ATOM 24 CB ALA B 2 16.764 -6.762 -15.279 0.014 +ATOM 25 CA ALA B 3 19.895 -4.578 -13.188 0.010 +ATOM 26 CB ALA B 3 19.774 -4.115 -12.680 0.070 +ATOM 27 CA ALA B 4 20.561 -7.196 -10.570 0.017 +ATOM 28 CB ALA B 4 20.038 -7.217 -10.057 0.056 +ATOM 29 CA ALA B 5 20.354 -10.034 -13.220 0.040 +ATOM 30 CB ALA B 5 19.740 -9.993 -13.554 0.017 +ATOM 31 CA ALA B 6 23.898 -9.055 -14.364 0.014 +ATOM 32 CB ALA B 6 24.298 -9.530 -14.713 0.003 +ATOM 33 CA ALA B 7 24.060 -5.376 -15.192 0.066 +ATOM 34 CB ALA B 7 23.699 -4.899 -14.813 0.004 +ATOM 35 CA ALA B 8 27.590 -4.894 -13.902 0.035 +ATOM 36 CB ALA B 8 27.901 -5.481 -14.245 0.049 +ATOM 37 CA ALA B 9 30.008 -3.896 -16.694 0.046 +ATOM 38 CB ALA B 9 30.304 -3.296 -16.689 0.012 +ATOM 39 CA ALA B 10 31.625 -7.013 -18.143 0.000 +ATOM 40 CB ALA B 10 31.886 -7.309 -18.745 0.060 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1107.62 ENERGY -1.80898E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.036 0.528 0.523 0.111 +ATOM 3 CA ALA A 2 3.872 -3.789 0.000 0.006 +ATOM 4 CB ALA A 2 4.311 -4.229 0.457 0.136 +ATOM 5 CA ALA A 3 0.763 -3.682 -2.242 0.003 +ATOM 6 CB ALA A 3 0.289 -3.241 -2.258 0.008 +ATOM 7 CA ALA A 4 2.919 -2.745 -5.228 0.012 +ATOM 8 CB ALA A 4 2.982 -2.136 -5.733 0.045 +ATOM 9 CA ALA A 5 5.472 -5.476 -4.407 0.022 +ATOM 10 CB ALA A 5 5.544 -5.849 -3.755 0.052 +ATOM 11 CA ALA A 6 2.620 -7.966 -4.275 0.016 +ATOM 12 CB ALA A 6 2.135 -7.928 -3.707 0.006 +ATOM 13 CA ALA A 7 1.390 -6.763 -7.693 0.018 +ATOM 14 CB ALA A 7 1.115 -6.041 -7.818 0.010 +ATOM 15 CA ALA A 8 4.909 -6.934 -9.036 0.002 +ATOM 16 CB ALA A 8 4.858 -6.425 -8.617 0.016 +ATOM 17 CA ALA A 9 4.688 -10.632 -8.190 0.015 +ATOM 18 CB ALA A 9 4.333 -10.332 -7.579 0.089 +ATOM 19 CA ALA A 10 5.837 -11.404 -11.774 0.031 +ATOM 20 CB ALA A 10 5.989 -11.566 -12.450 0.092 +TER +ATOM 21 CA ALA B 1 13.389 -4.645 -11.796 0.004 +ATOM 22 CB ALA B 1 13.682 -4.546 -11.190 0.044 +ATOM 23 CA ALA B 2 15.970 -4.897 -14.549 0.012 +ATOM 24 CB ALA B 2 15.886 -4.493 -15.169 0.035 +ATOM 25 CA ALA B 3 18.522 -2.561 -12.773 0.003 +ATOM 26 CB ALA B 3 18.457 -1.872 -12.500 0.023 +ATOM 27 CA ALA B 4 20.144 -5.535 -11.084 0.026 +ATOM 28 CB ALA B 4 20.173 -6.124 -10.628 0.007 +ATOM 29 CA ALA B 5 19.879 -7.855 -14.135 0.009 +ATOM 30 CB ALA B 5 19.393 -7.507 -14.595 0.020 +ATOM 31 CA ALA B 6 23.558 -7.310 -14.972 0.054 +ATOM 32 CB ALA B 6 24.015 -7.714 -15.397 0.005 +ATOM 33 CA ALA B 7 23.316 -3.550 -14.411 0.014 +ATOM 34 CB ALA B 7 22.585 -3.553 -14.301 0.027 +ATOM 35 CA ALA B 8 26.938 -3.017 -13.885 0.005 +ATOM 36 CB ALA B 8 27.395 -3.262 -13.341 0.076 +ATOM 37 CA ALA B 9 29.252 -2.891 -16.811 0.089 +ATOM 38 CB ALA B 9 29.293 -2.218 -17.059 0.032 +ATOM 39 CA ALA B 10 31.855 -5.133 -18.376 0.000 +ATOM 40 CB ALA B 10 32.501 -4.687 -18.386 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1116.26 ENERGY -1.64505E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.590 0.022 0.197 0.029 +ATOM 3 CA ALA A 2 3.800 -3.785 0.000 0.001 +ATOM 4 CB ALA A 2 3.681 -4.492 0.097 0.021 +ATOM 5 CA ALA A 3 0.621 -3.839 -2.037 0.013 +ATOM 6 CB ALA A 3 -0.016 -3.652 -1.598 0.115 +ATOM 7 CA ALA A 4 2.233 -2.284 -5.145 0.012 +ATOM 8 CB ALA A 4 2.586 -1.588 -5.336 0.035 +ATOM 9 CA ALA A 5 5.126 -4.665 -4.671 0.024 +ATOM 10 CB ALA A 5 5.258 -4.331 -4.044 0.053 +ATOM 11 CA ALA A 6 2.662 -7.522 -4.042 0.013 +ATOM 12 CB ALA A 6 2.311 -7.338 -3.372 0.067 +ATOM 13 CA ALA A 7 0.826 -6.748 -7.343 0.019 +ATOM 14 CB ALA A 7 0.158 -6.506 -7.622 0.018 +ATOM 15 CA ALA A 8 4.253 -6.130 -8.881 0.004 +ATOM 16 CB ALA A 8 4.828 -5.801 -8.724 0.180 +ATOM 17 CA ALA A 9 5.123 -9.603 -7.867 0.014 +ATOM 18 CB ALA A 9 4.665 -9.834 -7.255 0.070 +ATOM 19 CA ALA A 10 5.403 -10.630 -11.557 0.012 +ATOM 20 CB ALA A 10 4.883 -10.524 -12.155 0.038 +TER +ATOM 21 CA ALA B 1 12.923 -4.411 -11.832 0.018 +ATOM 22 CB ALA B 1 13.589 -4.408 -11.448 0.046 +ATOM 23 CA ALA B 2 15.636 -4.499 -14.513 0.047 +ATOM 24 CB ALA B 2 15.233 -3.975 -14.937 0.018 +ATOM 25 CA ALA B 3 18.107 -2.529 -12.456 0.040 +ATOM 26 CB ALA B 3 17.910 -1.914 -12.212 0.061 +ATOM 27 CA ALA B 4 19.215 -5.759 -10.797 0.050 +ATOM 28 CB ALA B 4 18.558 -5.920 -10.605 0.035 +ATOM 29 CA ALA B 5 19.470 -7.386 -14.322 0.066 +ATOM 30 CB ALA B 5 19.015 -7.005 -14.829 0.083 +ATOM 31 CA ALA B 6 23.043 -6.245 -14.774 0.005 +ATOM 32 CB ALA B 6 23.719 -6.160 -15.098 0.049 +ATOM 33 CA ALA B 7 23.376 -2.513 -14.102 0.018 +ATOM 34 CB ALA B 7 22.853 -1.957 -13.954 0.087 +ATOM 35 CA ALA B 8 27.183 -2.631 -13.809 0.003 +ATOM 36 CB ALA B 8 27.272 -3.400 -13.691 0.078 +ATOM 37 CA ALA B 9 29.067 -2.023 -16.970 0.021 +ATOM 38 CB ALA B 9 29.527 -1.561 -17.261 0.017 +ATOM 39 CA ALA B 10 31.945 -4.280 -17.955 0.000 +ATOM 40 CB ALA B 10 32.638 -4.163 -17.658 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1126.26 ENERGY -1.50266E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.064 +ATOM 2 CB ALA A 1 4.425 0.212 0.530 0.023 +ATOM 3 CA ALA A 2 4.590 -3.715 0.000 0.012 +ATOM 4 CB ALA A 2 4.850 -3.889 0.650 0.091 +ATOM 5 CA ALA A 3 0.934 -4.578 -0.346 0.019 +ATOM 6 CB ALA A 3 0.383 -4.103 -0.212 0.107 +ATOM 7 CA ALA A 4 0.999 -3.883 -4.057 0.008 +ATOM 8 CB ALA A 4 0.848 -3.183 -4.265 0.001 +ATOM 9 CA ALA A 5 4.139 -5.872 -4.369 0.003 +ATOM 10 CB ALA A 5 4.841 -5.982 -4.055 0.089 +ATOM 11 CA ALA A 6 2.543 -8.809 -2.618 0.010 +ATOM 12 CB ALA A 6 2.081 -8.715 -2.081 0.046 +ATOM 13 CA ALA A 7 0.176 -9.163 -5.507 0.034 +ATOM 14 CB ALA A 7 -0.279 -8.546 -5.752 0.053 +ATOM 15 CA ALA A 8 3.246 -9.671 -7.718 0.021 +ATOM 16 CB ALA A 8 3.207 -8.907 -7.754 0.012 +ATOM 17 CA ALA A 9 4.532 -12.484 -5.487 0.002 +ATOM 18 CB ALA A 9 3.910 -12.287 -5.009 0.092 +ATOM 19 CA ALA A 10 5.218 -14.743 -8.403 0.022 +ATOM 20 CB ALA A 10 5.163 -14.567 -9.102 0.044 +TER +ATOM 21 CA ALA B 1 13.835 -8.503 -10.760 0.025 +ATOM 22 CB ALA B 1 14.398 -8.981 -10.707 0.018 +ATOM 23 CA ALA B 2 15.754 -7.415 -13.804 0.050 +ATOM 24 CB ALA B 2 15.601 -7.307 -14.612 0.009 +ATOM 25 CA ALA B 3 18.669 -6.039 -11.685 0.073 +ATOM 26 CB ALA B 3 18.485 -5.329 -11.602 0.052 +ATOM 27 CA ALA B 4 19.399 -9.313 -9.880 0.017 +ATOM 28 CB ALA B 4 18.942 -9.686 -9.443 0.102 +ATOM 29 CA ALA B 5 19.227 -10.964 -13.294 0.024 +ATOM 30 CB ALA B 5 18.506 -10.819 -13.600 0.022 +ATOM 31 CA ALA B 6 22.900 -10.182 -13.997 0.033 +ATOM 32 CB ALA B 6 23.209 -9.913 -14.563 0.020 +ATOM 33 CA ALA B 7 23.617 -6.539 -13.153 0.030 +ATOM 34 CB ALA B 7 23.048 -6.379 -12.729 0.001 +ATOM 35 CA ALA B 8 27.358 -7.083 -12.987 0.013 +ATOM 36 CB ALA B 8 27.980 -7.058 -12.724 0.059 +ATOM 37 CA ALA B 9 29.529 -7.195 -16.165 0.017 +ATOM 38 CB ALA B 9 29.230 -6.996 -16.847 0.020 +ATOM 39 CA ALA B 10 33.194 -7.980 -15.809 0.000 +ATOM 40 CB ALA B 10 33.674 -7.652 -15.361 0.136 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1136.19 ENERGY -2.29807E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.050 +ATOM 2 CB ALA A 1 4.093 0.128 0.687 0.036 +ATOM 3 CA ALA A 2 4.359 -3.759 0.000 0.004 +ATOM 4 CB ALA A 2 4.466 -4.421 0.428 0.024 +ATOM 5 CA ALA A 3 0.609 -4.150 0.458 0.015 +ATOM 6 CB ALA A 3 0.219 -3.932 1.044 0.006 +ATOM 7 CA ALA A 4 0.072 -4.928 -3.258 0.002 +ATOM 8 CB ALA A 4 -0.326 -4.262 -3.522 0.032 +ATOM 9 CA ALA A 5 3.484 -6.570 -3.391 0.005 +ATOM 10 CB ALA A 5 4.226 -6.699 -3.314 0.068 +ATOM 11 CA ALA A 6 2.117 -9.504 -1.400 0.025 +ATOM 12 CB ALA A 6 1.686 -9.218 -0.851 0.024 +ATOM 13 CA ALA A 7 -0.747 -9.773 -3.864 0.071 +ATOM 14 CB ALA A 7 -1.140 -9.229 -4.162 0.050 +ATOM 15 CA ALA A 8 1.685 -10.961 -6.494 0.012 +ATOM 16 CB ALA A 8 2.150 -10.531 -6.814 0.016 +ATOM 17 CA ALA A 9 3.215 -13.357 -3.964 0.016 +ATOM 18 CB ALA A 9 2.892 -13.935 -3.567 0.040 +ATOM 19 CA ALA A 10 4.151 -15.819 -6.730 0.017 +ATOM 20 CB ALA A 10 3.746 -15.918 -7.337 0.045 +TER +ATOM 21 CA ALA B 1 13.638 -9.474 -9.728 0.002 +ATOM 22 CB ALA B 1 14.198 -9.540 -9.251 0.148 +ATOM 23 CA ALA B 2 15.887 -9.145 -12.737 0.013 +ATOM 24 CB ALA B 2 16.076 -9.014 -13.453 0.020 +ATOM 25 CA ALA B 3 18.426 -7.725 -10.321 0.037 +ATOM 26 CB ALA B 3 17.980 -7.346 -9.842 0.009 +ATOM 27 CA ALA B 4 19.105 -11.338 -9.293 0.073 +ATOM 28 CB ALA B 4 18.418 -11.555 -9.062 0.039 +ATOM 29 CA ALA B 5 18.977 -12.514 -12.896 0.012 +ATOM 30 CB ALA B 5 18.773 -12.441 -13.638 0.013 +ATOM 31 CA ALA B 6 22.615 -11.631 -13.539 0.032 +ATOM 32 CB ALA B 6 22.949 -11.988 -14.095 0.005 +ATOM 33 CA ALA B 7 23.790 -7.977 -13.207 0.077 +ATOM 34 CB ALA B 7 23.657 -7.563 -12.539 0.039 +ATOM 35 CA ALA B 8 27.213 -9.072 -11.770 0.021 +ATOM 36 CB ALA B 8 27.760 -9.651 -11.773 0.351 +ATOM 37 CA ALA B 9 28.752 -8.695 -15.239 0.067 +ATOM 38 CB ALA B 9 28.732 -8.027 -15.598 0.131 +ATOM 39 CA ALA B 10 32.139 -8.406 -13.624 0.000 +ATOM 40 CB ALA B 10 32.162 -8.283 -12.930 0.013 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1146.19 ENERGY -2.52272E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.211 -0.068 0.534 0.065 +ATOM 3 CA ALA A 2 4.052 -3.799 0.000 0.017 +ATOM 4 CB ALA A 2 4.173 -4.292 0.457 0.009 +ATOM 5 CA ALA A 3 0.275 -4.161 0.008 0.035 +ATOM 6 CB ALA A 3 0.351 -3.428 0.320 0.073 +ATOM 7 CA ALA A 4 0.117 -4.156 -3.772 0.016 +ATOM 8 CB ALA A 4 0.245 -3.554 -4.151 0.008 +ATOM 9 CA ALA A 5 3.122 -6.472 -3.944 0.003 +ATOM 10 CB ALA A 5 3.810 -6.153 -3.881 0.025 +ATOM 11 CA ALA A 6 1.504 -8.433 -1.094 0.014 +ATOM 12 CB ALA A 6 1.382 -8.073 -0.414 0.052 +ATOM 13 CA ALA A 7 -1.461 -9.197 -3.324 0.014 +ATOM 14 CB ALA A 7 -2.008 -8.748 -3.381 0.006 +ATOM 15 CA ALA A 8 0.997 -9.770 -6.192 0.018 +ATOM 16 CB ALA A 8 1.497 -9.262 -6.430 0.001 +ATOM 17 CA ALA A 9 2.357 -13.030 -4.874 0.070 +ATOM 18 CB ALA A 9 1.905 -13.525 -4.541 0.036 +ATOM 19 CA ALA A 10 4.123 -13.856 -8.140 0.059 +ATOM 20 CB ALA A 10 3.569 -13.732 -8.611 0.004 +TER +ATOM 21 CA ALA B 1 13.422 -8.964 -9.647 0.036 +ATOM 22 CB ALA B 1 14.081 -9.377 -9.558 0.034 +ATOM 23 CA ALA B 2 15.288 -7.436 -12.648 0.003 +ATOM 24 CB ALA B 2 15.277 -6.726 -12.870 0.033 +ATOM 25 CA ALA B 3 18.694 -7.137 -10.945 0.020 +ATOM 26 CB ALA B 3 19.245 -7.155 -10.448 0.057 +ATOM 27 CA ALA B 4 18.791 -10.874 -10.485 0.062 +ATOM 28 CB ALA B 4 18.215 -11.312 -10.389 0.090 +ATOM 29 CA ALA B 5 18.911 -11.372 -14.288 0.017 +ATOM 30 CB ALA B 5 18.767 -11.099 -14.989 0.106 +ATOM 31 CA ALA B 6 22.652 -10.548 -14.550 0.081 +ATOM 32 CB ALA B 6 23.363 -10.525 -14.841 0.008 +ATOM 33 CA ALA B 7 23.240 -7.100 -13.048 0.054 +ATOM 34 CB ALA B 7 22.934 -6.627 -12.571 0.037 +ATOM 35 CA ALA B 8 27.006 -7.697 -12.449 0.078 +ATOM 36 CB ALA B 8 27.653 -7.920 -12.293 0.061 +ATOM 37 CA ALA B 9 28.934 -6.167 -15.424 0.028 +ATOM 38 CB ALA B 9 28.674 -5.657 -15.946 0.053 +ATOM 39 CA ALA B 10 31.981 -5.887 -13.205 0.000 +ATOM 40 CB ALA B 10 31.948 -5.939 -12.484 0.118 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1156.19 ENERGY -1.78080E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.132 0.354 0.576 0.082 +ATOM 3 CA ALA A 2 4.075 -3.807 0.000 0.011 +ATOM 4 CB ALA A 2 4.491 -4.270 0.424 0.095 +ATOM 5 CA ALA A 3 0.296 -4.130 -0.360 0.008 +ATOM 6 CB ALA A 3 -0.026 -3.545 0.063 0.010 +ATOM 7 CA ALA A 4 0.460 -3.685 -4.124 0.011 +ATOM 8 CB ALA A 4 0.621 -3.208 -4.658 0.063 +ATOM 9 CA ALA A 5 3.576 -5.852 -4.347 0.008 +ATOM 10 CB ALA A 5 4.212 -5.647 -4.172 0.008 +ATOM 11 CA ALA A 6 1.730 -8.825 -2.845 0.003 +ATOM 12 CB ALA A 6 1.236 -8.486 -2.413 0.004 +ATOM 13 CA ALA A 7 -1.487 -7.892 -4.646 0.015 +ATOM 14 CB ALA A 7 -1.957 -7.310 -4.330 0.061 +ATOM 15 CA ALA A 8 0.604 -7.096 -7.698 0.005 +ATOM 16 CB ALA A 8 1.102 -6.583 -7.692 0.019 +ATOM 17 CA ALA A 9 2.410 -10.362 -7.261 0.009 +ATOM 18 CB ALA A 9 2.321 -10.887 -6.675 0.025 +ATOM 19 CA ALA A 10 3.411 -10.243 -10.939 0.007 +ATOM 20 CB ALA A 10 2.821 -9.878 -11.166 0.057 +TER +ATOM 21 CA ALA B 1 13.149 -5.942 -11.000 0.007 +ATOM 22 CB ALA B 1 13.583 -6.551 -10.736 0.098 +ATOM 23 CA ALA B 2 15.393 -4.299 -13.571 0.050 +ATOM 24 CB ALA B 2 15.363 -3.569 -13.454 0.031 +ATOM 25 CA ALA B 3 18.394 -5.320 -11.427 0.024 +ATOM 26 CB ALA B 3 18.797 -5.732 -10.891 0.127 +ATOM 27 CA ALA B 4 18.838 -8.615 -13.304 0.066 +ATOM 28 CB ALA B 4 18.939 -9.139 -13.778 0.005 +ATOM 29 CA ALA B 5 19.291 -6.616 -16.559 0.005 +ATOM 30 CB ALA B 5 18.883 -6.044 -16.790 0.015 +ATOM 31 CA ALA B 6 23.064 -6.019 -16.242 0.072 +ATOM 32 CB ALA B 6 23.338 -5.497 -16.651 0.037 +ATOM 33 CA ALA B 7 23.274 -3.578 -13.361 0.013 +ATOM 34 CB ALA B 7 22.827 -3.480 -12.681 0.038 +ATOM 35 CA ALA B 8 27.071 -3.572 -13.528 0.028 +ATOM 36 CB ALA B 8 27.175 -4.083 -14.026 0.165 +ATOM 37 CA ALA B 9 29.224 -0.613 -14.508 0.013 +ATOM 38 CB ALA B 9 29.347 0.215 -14.459 0.070 +ATOM 39 CA ALA B 10 32.310 -2.705 -13.779 0.000 +ATOM 40 CB ALA B 10 32.513 -2.787 -13.088 0.004 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1166.19 ENERGY -2.25955E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.358 0.509 0.029 0.015 +ATOM 3 CA ALA A 2 3.996 -3.782 0.000 0.013 +ATOM 4 CB ALA A 2 4.274 -4.212 0.561 0.009 +ATOM 5 CA ALA A 3 0.191 -4.055 -0.202 0.013 +ATOM 6 CB ALA A 3 -0.284 -3.763 0.368 0.037 +ATOM 7 CA ALA A 4 0.279 -1.832 -3.293 0.023 +ATOM 8 CB ALA A 4 0.170 -1.233 -2.752 0.060 +ATOM 9 CA ALA A 5 3.191 -3.990 -4.456 0.014 +ATOM 10 CB ALA A 5 3.907 -4.078 -4.315 0.045 +ATOM 11 CA ALA A 6 1.088 -7.071 -3.911 0.069 +ATOM 12 CB ALA A 6 1.079 -7.541 -3.335 0.062 +ATOM 13 CA ALA A 7 -1.772 -5.387 -5.794 0.001 +ATOM 14 CB ALA A 7 -2.167 -4.814 -5.525 0.085 +ATOM 15 CA ALA A 8 0.746 -4.409 -8.462 0.030 +ATOM 16 CB ALA A 8 1.088 -3.783 -8.408 0.016 +ATOM 17 CA ALA A 9 1.654 -8.009 -9.366 0.028 +ATOM 18 CB ALA A 9 1.374 -8.563 -8.981 0.012 +ATOM 19 CA ALA A 10 3.119 -7.050 -12.716 0.005 +ATOM 20 CB ALA A 10 3.047 -6.726 -13.427 0.098 +TER +ATOM 21 CA ALA B 1 13.216 -3.946 -10.588 0.040 +ATOM 22 CB ALA B 1 13.696 -4.353 -10.862 0.013 +ATOM 23 CA ALA B 2 14.696 -1.939 -13.469 0.044 +ATOM 24 CB ALA B 2 14.551 -1.174 -13.487 0.121 +ATOM 25 CA ALA B 3 18.213 -3.012 -12.324 0.014 +ATOM 26 CB ALA B 3 18.272 -3.458 -11.726 0.002 +ATOM 27 CA ALA B 4 19.128 -4.931 -15.429 0.049 +ATOM 28 CB ALA B 4 18.709 -5.408 -15.767 0.072 +ATOM 29 CA ALA B 5 18.952 -1.650 -17.464 0.016 +ATOM 30 CB ALA B 5 18.735 -1.011 -17.546 0.021 +ATOM 31 CA ALA B 6 22.261 -0.303 -16.027 0.032 +ATOM 32 CB ALA B 6 22.599 0.017 -16.566 0.041 +ATOM 33 CA ALA B 7 23.554 0.755 -12.596 0.012 +ATOM 34 CB ALA B 7 23.336 0.469 -11.920 0.050 +ATOM 35 CA ALA B 8 26.959 -0.459 -13.551 0.002 +ATOM 36 CB ALA B 8 27.262 -0.637 -14.158 0.075 +ATOM 37 CA ALA B 9 28.311 3.094 -13.056 0.009 +ATOM 38 CB ALA B 9 28.755 3.714 -12.968 0.080 +ATOM 39 CA ALA B 10 31.738 1.698 -12.086 0.000 +ATOM 40 CB ALA B 10 31.754 1.742 -11.319 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1175.41 ENERGY -2.52576E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.211 0.329 0.579 0.085 +ATOM 3 CA ALA A 2 3.953 -3.828 0.000 0.047 +ATOM 4 CB ALA A 2 4.180 -4.335 0.522 0.048 +ATOM 5 CA ALA A 3 0.184 -3.895 -0.398 0.015 +ATOM 6 CB ALA A 3 0.133 -4.336 0.144 0.036 +ATOM 7 CA ALA A 4 0.646 -1.787 -3.505 0.018 +ATOM 8 CB ALA A 4 0.702 -1.033 -3.481 0.005 +ATOM 9 CA ALA A 5 3.223 -4.265 -4.669 0.015 +ATOM 10 CB ALA A 5 3.846 -4.304 -4.310 0.010 +ATOM 11 CA ALA A 6 0.988 -7.198 -3.934 0.010 +ATOM 12 CB ALA A 6 0.602 -7.382 -3.358 0.007 +ATOM 13 CA ALA A 7 -1.674 -5.756 -6.225 0.006 +ATOM 14 CB ALA A 7 -2.216 -5.308 -6.049 0.239 +ATOM 15 CA ALA A 8 0.843 -5.253 -8.988 0.011 +ATOM 16 CB ALA A 8 1.405 -4.720 -8.829 0.038 +ATOM 17 CA ALA A 9 1.671 -8.941 -9.414 0.010 +ATOM 18 CB ALA A 9 1.319 -9.550 -9.137 0.085 +ATOM 19 CA ALA A 10 3.285 -8.270 -12.756 0.013 +ATOM 20 CB ALA A 10 3.058 -7.708 -13.256 0.023 +TER +ATOM 21 CA ALA B 1 13.001 -6.385 -10.690 0.003 +ATOM 22 CB ALA B 1 13.493 -7.026 -10.744 0.033 +ATOM 23 CA ALA B 2 14.352 -4.408 -13.674 0.018 +ATOM 24 CB ALA B 2 14.694 -3.898 -14.115 0.106 +ATOM 25 CA ALA B 3 18.010 -5.137 -12.946 0.014 +ATOM 26 CB ALA B 3 18.239 -5.668 -12.480 0.070 +ATOM 27 CA ALA B 4 18.353 -6.608 -16.446 0.005 +ATOM 28 CB ALA B 4 17.867 -6.949 -16.727 0.093 +ATOM 29 CA ALA B 5 18.896 -3.179 -17.993 0.001 +ATOM 30 CB ALA B 5 18.444 -2.898 -17.450 0.087 +ATOM 31 CA ALA B 6 22.485 -2.909 -16.836 0.025 +ATOM 32 CB ALA B 6 22.960 -2.519 -17.174 0.089 +ATOM 33 CA ALA B 7 22.964 -1.821 -13.243 0.031 +ATOM 34 CB ALA B 7 22.822 -1.639 -12.551 0.070 +ATOM 35 CA ALA B 8 26.647 -1.876 -14.167 0.012 +ATOM 36 CB ALA B 8 26.912 -2.047 -14.875 0.014 +ATOM 37 CA ALA B 9 27.946 1.520 -13.068 0.022 +ATOM 38 CB ALA B 9 27.851 1.685 -12.303 0.281 +ATOM 39 CA ALA B 10 31.699 1.143 -13.552 0.000 +ATOM 40 CB ALA B 10 31.843 0.433 -13.566 0.109 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1185.41 ENERGY -2.27315E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.042 +ATOM 2 CB ALA A 1 4.254 0.227 0.527 0.067 +ATOM 3 CA ALA A 2 4.082 -3.786 0.000 0.014 +ATOM 4 CB ALA A 2 4.485 -4.105 0.496 0.004 +ATOM 5 CA ALA A 3 0.348 -4.332 -0.506 0.015 +ATOM 6 CB ALA A 3 0.172 -3.784 -0.058 0.058 +ATOM 7 CA ALA A 4 1.133 -5.004 -4.137 0.018 +ATOM 8 CB ALA A 4 1.403 -4.532 -4.666 0.143 +ATOM 9 CA ALA A 5 3.998 -7.165 -2.956 0.017 +ATOM 10 CB ALA A 5 4.488 -6.840 -2.533 0.019 +ATOM 11 CA ALA A 6 1.445 -9.189 -0.902 0.023 +ATOM 12 CB ALA A 6 1.128 -8.943 -0.297 0.046 +ATOM 13 CA ALA A 7 -1.005 -8.821 -3.748 0.015 +ATOM 14 CB ALA A 7 -1.133 -8.166 -3.401 0.049 +ATOM 15 CA ALA A 8 1.578 -10.223 -6.146 0.008 +ATOM 16 CB ALA A 8 2.202 -9.915 -5.882 0.059 +ATOM 17 CA ALA A 9 1.927 -13.272 -3.921 0.021 +ATOM 18 CB ALA A 9 1.434 -13.848 -3.763 0.013 +ATOM 19 CA ALA A 10 3.548 -15.254 -6.726 0.008 +ATOM 20 CB ALA A 10 3.328 -15.269 -7.462 0.039 +TER +ATOM 21 CA ALA B 1 13.177 -14.488 -6.041 0.022 +ATOM 22 CB ALA B 1 13.383 -15.075 -5.746 0.039 +ATOM 23 CA ALA B 2 14.310 -13.147 -9.473 0.011 +ATOM 24 CB ALA B 2 14.439 -12.697 -10.095 0.047 +ATOM 25 CA ALA B 3 17.946 -14.012 -8.687 0.011 +ATOM 26 CB ALA B 3 18.409 -13.783 -8.145 0.019 +ATOM 27 CA ALA B 4 17.773 -17.206 -10.708 0.009 +ATOM 28 CB ALA B 4 17.212 -17.624 -10.895 0.030 +ATOM 29 CA ALA B 5 17.973 -15.185 -13.944 0.044 +ATOM 30 CB ALA B 5 17.407 -14.971 -13.527 0.105 +ATOM 31 CA ALA B 6 21.651 -14.234 -13.297 0.045 +ATOM 32 CB ALA B 6 22.076 -14.274 -13.977 0.030 +ATOM 33 CA ALA B 7 23.371 -11.877 -10.903 0.033 +ATOM 34 CB ALA B 7 23.642 -12.038 -10.212 0.052 +ATOM 35 CA ALA B 8 26.890 -10.734 -11.742 0.014 +ATOM 36 CB ALA B 8 27.487 -10.748 -12.139 0.052 +ATOM 37 CA ALA B 9 29.215 -7.708 -11.794 0.013 +ATOM 38 CB ALA B 9 29.615 -7.232 -11.397 0.006 +ATOM 39 CA ALA B 10 32.054 -7.459 -14.308 0.000 +ATOM 40 CB ALA B 10 32.695 -7.937 -14.258 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1195.41 ENERGY -2.44457E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.379 0.162 0.420 0.091 +ATOM 3 CA ALA A 2 3.841 -3.758 0.000 0.017 +ATOM 4 CB ALA A 2 3.783 -4.191 0.641 0.019 +ATOM 5 CA ALA A 3 0.396 -3.993 -1.509 0.010 +ATOM 6 CB ALA A 3 -0.209 -3.844 -1.925 0.072 +ATOM 7 CA ALA A 4 2.072 -4.804 -4.858 0.004 +ATOM 8 CB ALA A 4 2.448 -4.179 -4.828 0.012 +ATOM 9 CA ALA A 5 4.100 -7.511 -3.185 0.006 +ATOM 10 CB ALA A 5 4.786 -7.633 -2.885 0.008 +ATOM 11 CA ALA A 6 1.029 -8.467 -1.082 0.059 +ATOM 12 CB ALA A 6 0.700 -8.073 -0.499 0.022 +ATOM 13 CA ALA A 7 -0.962 -9.047 -4.244 0.037 +ATOM 14 CB ALA A 7 -1.574 -8.688 -4.647 0.048 +ATOM 15 CA ALA A 8 2.079 -10.627 -5.922 0.026 +ATOM 16 CB ALA A 8 2.812 -10.387 -5.851 0.046 +ATOM 17 CA ALA A 9 2.031 -13.489 -3.426 0.005 +ATOM 18 CB ALA A 9 1.778 -14.100 -3.100 0.020 +ATOM 19 CA ALA A 10 3.754 -15.864 -5.751 0.019 +ATOM 20 CB ALA A 10 3.892 -15.789 -6.433 0.005 +TER +ATOM 21 CA ALA B 1 13.175 -16.703 -5.113 0.022 +ATOM 22 CB ALA B 1 13.157 -17.334 -5.602 0.041 +ATOM 23 CA ALA B 2 14.467 -14.515 -7.891 0.031 +ATOM 24 CB ALA B 2 14.177 -13.930 -7.519 0.092 +ATOM 25 CA ALA B 3 17.999 -15.285 -6.923 0.009 +ATOM 26 CB ALA B 3 18.151 -15.374 -6.157 0.016 +ATOM 27 CA ALA B 4 17.878 -18.412 -9.102 0.012 +ATOM 28 CB ALA B 4 17.417 -19.021 -8.958 0.037 +ATOM 29 CA ALA B 5 17.770 -16.319 -12.302 0.016 +ATOM 30 CB ALA B 5 17.349 -15.779 -12.089 0.073 +ATOM 31 CA ALA B 6 21.512 -16.045 -12.900 0.032 +ATOM 32 CB ALA B 6 21.580 -16.456 -13.550 0.010 +ATOM 33 CA ALA B 7 22.942 -12.648 -11.914 0.032 +ATOM 34 CB ALA B 7 22.660 -12.418 -11.242 0.052 +ATOM 35 CA ALA B 8 26.675 -13.156 -12.343 0.040 +ATOM 36 CB ALA B 8 27.267 -13.157 -12.666 0.143 +ATOM 37 CA ALA B 9 28.049 -9.648 -11.933 0.046 +ATOM 38 CB ALA B 9 27.576 -9.425 -11.421 0.044 +ATOM 39 CA ALA B 10 31.704 -8.922 -11.431 0.000 +ATOM 40 CB ALA B 10 32.434 -8.735 -11.374 0.251 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1205.25 ENERGY -2.06885E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.215 0.203 0.616 0.051 +ATOM 3 CA ALA A 2 3.550 -3.812 0.000 0.025 +ATOM 4 CB ALA A 2 3.472 -4.217 0.632 0.099 +ATOM 5 CA ALA A 3 0.318 -3.660 -2.059 0.012 +ATOM 6 CB ALA A 3 -0.142 -3.158 -2.030 0.050 +ATOM 7 CA ALA A 4 2.320 -4.541 -5.151 0.015 +ATOM 8 CB ALA A 4 2.580 -4.344 -5.811 0.044 +ATOM 9 CA ALA A 5 4.366 -7.118 -3.158 0.008 +ATOM 10 CB ALA A 5 4.998 -7.135 -2.744 0.014 +ATOM 11 CA ALA A 6 1.208 -9.162 -2.887 0.010 +ATOM 12 CB ALA A 6 0.754 -9.066 -2.316 0.037 +ATOM 13 CA ALA A 7 0.401 -8.377 -6.569 0.057 +ATOM 14 CB ALA A 7 0.064 -7.751 -6.803 0.022 +ATOM 15 CA ALA A 8 3.489 -10.160 -7.767 0.039 +ATOM 16 CB ALA A 8 4.192 -9.800 -7.692 0.057 +ATOM 17 CA ALA A 9 2.759 -12.928 -5.259 0.026 +ATOM 18 CB ALA A 9 2.147 -12.678 -4.800 0.040 +ATOM 19 CA ALA A 10 2.986 -15.627 -7.844 0.006 +ATOM 20 CB ALA A 10 3.096 -15.860 -8.565 0.116 +TER +ATOM 21 CA ALA B 1 13.386 -17.015 -6.795 0.028 +ATOM 22 CB ALA B 1 14.045 -17.359 -6.893 0.088 +ATOM 23 CA ALA B 2 14.986 -13.913 -8.198 0.011 +ATOM 24 CB ALA B 2 14.555 -13.216 -8.129 0.067 +ATOM 25 CA ALA B 3 18.475 -15.374 -7.901 0.014 +ATOM 26 CB ALA B 3 18.633 -16.042 -7.576 0.019 +ATOM 27 CA ALA B 4 17.861 -17.789 -10.821 0.017 +ATOM 28 CB ALA B 4 17.589 -18.390 -10.537 0.018 +ATOM 29 CA ALA B 5 17.176 -14.965 -13.362 0.013 +ATOM 30 CB ALA B 5 17.243 -14.240 -13.247 0.000 +ATOM 31 CA ALA B 6 20.611 -15.155 -15.034 0.025 +ATOM 32 CB ALA B 6 20.531 -15.836 -15.417 0.063 +ATOM 33 CA ALA B 7 22.803 -12.084 -14.948 0.000 +ATOM 34 CB ALA B 7 22.335 -11.796 -14.481 0.035 +ATOM 35 CA ALA B 8 26.501 -11.141 -14.427 0.060 +ATOM 36 CB ALA B 8 27.188 -11.020 -14.645 0.072 +ATOM 37 CA ALA B 9 27.355 -8.314 -12.036 0.002 +ATOM 38 CB ALA B 9 26.900 -8.018 -11.552 0.157 +ATOM 39 CA ALA B 10 31.000 -8.999 -11.301 0.000 +ATOM 40 CB ALA B 10 31.502 -9.508 -11.539 0.066 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1215.25 ENERGY -1.78622E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.141 0.525 0.421 0.127 +ATOM 3 CA ALA A 2 3.888 -3.806 0.000 0.007 +ATOM 4 CB ALA A 2 3.895 -4.440 0.396 0.039 +ATOM 5 CA ALA A 3 1.211 -3.967 -2.595 0.010 +ATOM 6 CB ALA A 3 0.713 -3.387 -2.781 0.049 +ATOM 7 CA ALA A 4 3.841 -3.696 -5.395 0.033 +ATOM 8 CB ALA A 4 4.212 -3.326 -5.789 0.024 +ATOM 9 CA ALA A 5 5.779 -6.704 -4.189 0.036 +ATOM 10 CB ALA A 5 6.027 -7.027 -3.521 0.034 +ATOM 11 CA ALA A 6 2.658 -8.659 -5.138 0.042 +ATOM 12 CB ALA A 6 2.024 -8.472 -4.785 0.038 +ATOM 13 CA ALA A 7 2.631 -7.132 -8.587 0.013 +ATOM 14 CB ALA A 7 2.874 -6.431 -8.719 0.012 +ATOM 15 CA ALA A 8 5.723 -9.214 -9.411 0.005 +ATOM 16 CB ALA A 8 6.272 -8.713 -9.350 0.002 +ATOM 17 CA ALA A 9 4.316 -12.262 -7.685 0.013 +ATOM 18 CB ALA A 9 3.693 -11.842 -7.474 0.053 +ATOM 19 CA ALA A 10 3.517 -13.838 -10.994 0.023 +ATOM 20 CB ALA A 10 3.666 -13.694 -11.697 0.006 +TER +ATOM 21 CA ALA B 1 14.778 -16.099 -9.736 0.039 +ATOM 22 CB ALA B 1 15.278 -16.431 -10.105 0.085 +ATOM 23 CA ALA B 2 16.254 -12.705 -10.096 0.019 +ATOM 24 CB ALA B 2 16.227 -12.136 -9.553 0.054 +ATOM 25 CA ALA B 3 19.655 -14.391 -10.571 0.021 +ATOM 26 CB ALA B 3 19.837 -15.042 -10.394 0.063 +ATOM 27 CA ALA B 4 18.399 -16.409 -13.539 0.015 +ATOM 28 CB ALA B 4 17.763 -16.759 -13.752 0.001 +ATOM 29 CA ALA B 5 17.923 -13.259 -15.540 0.050 +ATOM 30 CB ALA B 5 17.319 -12.961 -15.174 0.031 +ATOM 31 CA ALA B 6 21.060 -12.010 -17.150 0.019 +ATOM 32 CB ALA B 6 20.626 -12.266 -17.626 0.021 +ATOM 33 CA ALA B 7 22.718 -8.609 -17.573 0.009 +ATOM 34 CB ALA B 7 22.315 -7.965 -17.396 0.146 +ATOM 35 CA ALA B 8 26.162 -8.786 -15.995 0.013 +ATOM 36 CB ALA B 8 26.688 -8.744 -16.499 0.075 +ATOM 37 CA ALA B 9 27.831 -7.419 -12.846 0.041 +ATOM 38 CB ALA B 9 27.624 -7.546 -12.144 0.106 +ATOM 39 CA ALA B 10 31.607 -7.259 -12.841 0.000 +ATOM 40 CB ALA B 10 32.229 -7.403 -12.421 0.005 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1223.52 ENERGY -1.28639E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.215 0.265 0.542 0.187 +ATOM 3 CA ALA A 2 3.926 -3.837 0.000 0.007 +ATOM 4 CB ALA A 2 3.776 -4.263 0.530 0.007 +ATOM 5 CA ALA A 3 1.455 -4.256 -2.800 0.010 +ATOM 6 CB ALA A 3 0.794 -3.965 -2.837 0.010 +ATOM 7 CA ALA A 4 4.171 -2.823 -5.003 0.036 +ATOM 8 CB ALA A 4 4.505 -2.574 -4.432 0.014 +ATOM 9 CA ALA A 5 5.418 -6.331 -5.601 0.016 +ATOM 10 CB ALA A 5 5.271 -6.785 -5.061 0.082 +ATOM 11 CA ALA A 6 1.977 -7.144 -6.895 0.011 +ATOM 12 CB ALA A 6 1.263 -6.868 -6.708 0.021 +ATOM 13 CA ALA A 7 2.308 -4.296 -9.336 0.015 +ATOM 14 CB ALA A 7 2.259 -3.609 -9.067 0.023 +ATOM 15 CA ALA A 8 5.544 -5.903 -10.712 0.030 +ATOM 16 CB ALA A 8 6.155 -6.126 -10.427 0.087 +ATOM 17 CA ALA A 9 4.038 -9.244 -10.240 0.036 +ATOM 18 CB ALA A 9 3.309 -9.446 -10.058 0.054 +ATOM 19 CA ALA A 10 4.136 -9.759 -14.019 0.016 +ATOM 20 CB ALA A 10 4.204 -9.126 -14.346 0.082 +TER +ATOM 21 CA ALA B 1 13.891 -11.617 -13.855 0.012 +ATOM 22 CB ALA B 1 14.064 -11.848 -14.475 0.018 +ATOM 23 CA ALA B 2 16.368 -9.078 -12.499 0.031 +ATOM 24 CB ALA B 2 16.547 -8.658 -11.931 0.065 +ATOM 25 CA ALA B 3 19.284 -11.066 -13.985 0.021 +ATOM 26 CB ALA B 3 19.203 -11.503 -13.443 0.043 +ATOM 27 CA ALA B 4 17.839 -10.664 -17.441 0.021 +ATOM 28 CB ALA B 4 17.166 -10.960 -17.543 0.108 +ATOM 29 CA ALA B 5 17.253 -6.998 -16.772 0.028 +ATOM 30 CB ALA B 5 17.325 -7.259 -16.059 0.007 +ATOM 31 CA ALA B 6 19.665 -4.754 -18.615 0.027 +ATOM 32 CB ALA B 6 19.345 -4.624 -19.288 0.010 +ATOM 33 CA ALA B 7 22.596 -3.368 -16.747 0.023 +ATOM 34 CB ALA B 7 22.395 -3.301 -16.053 0.131 +ATOM 35 CA ALA B 8 26.249 -2.304 -17.394 0.022 +ATOM 36 CB ALA B 8 26.236 -1.695 -17.747 0.046 +ATOM 37 CA ALA B 9 27.643 -3.276 -13.983 0.004 +ATOM 38 CB ALA B 9 27.194 -3.736 -13.537 0.020 +ATOM 39 CA ALA B 10 31.208 -2.719 -12.750 0.000 +ATOM 40 CB ALA B 10 31.858 -2.885 -12.474 0.015 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1233.19 ENERGY -1.20518E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.182 0.104 0.648 0.074 +ATOM 3 CA ALA A 2 3.790 -3.794 0.000 0.028 +ATOM 4 CB ALA A 2 3.556 -4.161 0.577 0.019 +ATOM 5 CA ALA A 3 1.758 -3.926 -3.312 0.031 +ATOM 6 CB ALA A 3 1.075 -3.683 -3.345 0.146 +ATOM 7 CA ALA A 4 4.919 -3.606 -5.389 0.034 +ATOM 8 CB ALA A 4 5.599 -3.571 -5.292 0.015 +ATOM 9 CA ALA A 5 5.328 -7.331 -5.393 0.001 +ATOM 10 CB ALA A 5 5.110 -7.974 -4.947 0.078 +ATOM 11 CA ALA A 6 1.650 -7.834 -6.325 0.017 +ATOM 12 CB ALA A 6 1.084 -7.639 -5.850 0.080 +ATOM 13 CA ALA A 7 1.748 -5.403 -9.166 0.029 +ATOM 14 CB ALA A 7 1.632 -4.662 -9.305 0.018 +ATOM 15 CA ALA A 8 5.191 -6.690 -10.171 0.006 +ATOM 16 CB ALA A 8 5.722 -6.616 -9.672 0.067 +ATOM 17 CA ALA A 9 3.929 -10.190 -10.986 0.032 +ATOM 18 CB ALA A 9 3.189 -10.380 -11.107 0.020 +ATOM 19 CA ALA A 10 5.775 -9.894 -14.288 0.010 +ATOM 20 CB ALA A 10 5.569 -9.183 -14.375 0.048 +TER +ATOM 21 CA ALA B 1 13.056 -11.802 -13.758 0.007 +ATOM 22 CB ALA B 1 13.349 -12.470 -14.098 0.083 +ATOM 23 CA ALA B 2 15.650 -9.273 -12.681 0.031 +ATOM 24 CB ALA B 2 15.959 -9.352 -11.994 0.012 +ATOM 25 CA ALA B 3 18.357 -11.307 -14.403 0.032 +ATOM 26 CB ALA B 3 18.258 -11.912 -13.946 0.028 +ATOM 27 CA ALA B 4 17.283 -9.934 -17.815 0.039 +ATOM 28 CB ALA B 4 16.809 -10.303 -17.466 0.030 +ATOM 29 CA ALA B 5 17.452 -6.399 -16.406 0.031 +ATOM 30 CB ALA B 5 17.511 -6.365 -15.681 0.057 +ATOM 31 CA ALA B 6 19.794 -3.634 -17.731 0.041 +ATOM 32 CB ALA B 6 19.516 -2.933 -17.618 0.054 +ATOM 33 CA ALA B 7 22.813 -5.033 -15.895 0.009 +ATOM 34 CB ALA B 7 23.021 -5.400 -16.514 0.020 +ATOM 35 CA ALA B 8 24.903 -1.849 -16.417 0.004 +ATOM 36 CB ALA B 8 24.728 -1.164 -16.318 0.069 +ATOM 37 CA ALA B 9 27.667 -2.750 -13.989 0.014 +ATOM 38 CB ALA B 9 27.502 -3.300 -13.468 0.010 +ATOM 39 CA ALA B 10 31.411 -3.069 -13.491 0.000 +ATOM 40 CB ALA B 10 32.082 -3.154 -13.310 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1240.67 ENERGY -2.20960E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.527 0.144 0.227 0.013 +ATOM 3 CA ALA A 2 3.743 -3.740 0.000 0.022 +ATOM 4 CB ALA A 2 3.421 -4.233 0.463 0.011 +ATOM 5 CA ALA A 3 1.525 -3.660 -3.149 0.020 +ATOM 6 CB ALA A 3 1.140 -3.114 -3.410 0.305 +ATOM 7 CA ALA A 4 4.739 -3.946 -5.222 0.008 +ATOM 8 CB ALA A 4 5.275 -3.543 -4.822 0.052 +ATOM 9 CA ALA A 5 5.272 -7.485 -3.798 0.013 +ATOM 10 CB ALA A 5 5.324 -7.600 -3.076 0.095 +ATOM 11 CA ALA A 6 1.631 -8.347 -4.397 0.065 +ATOM 12 CB ALA A 6 0.953 -8.278 -4.155 0.030 +ATOM 13 CA ALA A 7 1.817 -6.699 -7.841 0.011 +ATOM 14 CB ALA A 7 2.118 -6.104 -8.129 0.070 +ATOM 15 CA ALA A 8 5.144 -8.411 -8.479 0.018 +ATOM 16 CB ALA A 8 5.628 -8.655 -7.950 0.088 +ATOM 17 CA ALA A 9 3.489 -11.147 -10.578 0.033 +ATOM 18 CB ALA A 9 2.894 -11.076 -10.992 0.022 +ATOM 19 CA ALA A 10 6.331 -11.199 -13.192 0.014 +ATOM 20 CB ALA A 10 6.468 -10.717 -13.725 0.027 +TER +ATOM 21 CA ALA B 1 12.197 -12.550 -12.544 0.011 +ATOM 22 CB ALA B 1 12.847 -12.733 -12.900 0.043 +ATOM 23 CA ALA B 2 15.064 -10.328 -11.409 0.010 +ATOM 24 CB ALA B 2 15.192 -10.323 -10.688 0.026 +ATOM 25 CA ALA B 3 17.675 -12.370 -13.309 0.007 +ATOM 26 CB ALA B 3 18.187 -12.879 -13.481 0.109 +ATOM 27 CA ALA B 4 16.905 -10.804 -16.642 0.030 +ATOM 28 CB ALA B 4 16.326 -10.577 -17.107 0.009 +ATOM 29 CA ALA B 5 16.535 -7.305 -15.257 0.011 +ATOM 30 CB ALA B 5 16.068 -7.125 -14.657 0.089 +ATOM 31 CA ALA B 6 19.952 -5.677 -15.750 0.110 +ATOM 32 CB ALA B 6 20.085 -5.100 -15.437 0.035 +ATOM 33 CA ALA B 7 23.460 -6.189 -14.447 0.015 +ATOM 34 CB ALA B 7 23.751 -6.638 -14.909 0.014 +ATOM 35 CA ALA B 8 25.352 -3.190 -15.815 0.017 +ATOM 36 CB ALA B 8 25.088 -2.481 -15.969 0.083 +ATOM 37 CA ALA B 9 27.422 -3.336 -12.639 0.017 +ATOM 38 CB ALA B 9 26.984 -3.782 -12.310 0.098 +ATOM 39 CA ALA B 10 30.814 -4.456 -13.812 0.000 +ATOM 40 CB ALA B 10 31.139 -5.174 -13.857 0.064 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1250.67 ENERGY -1.20718E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.073 0.719 0.217 0.063 +ATOM 3 CA ALA A 2 3.781 -3.785 0.000 0.012 +ATOM 4 CB ALA A 2 3.878 -4.413 0.531 0.018 +ATOM 5 CA ALA A 3 1.748 -3.912 -3.243 0.003 +ATOM 6 CB ALA A 3 1.449 -3.337 -2.884 0.020 +ATOM 7 CA ALA A 4 4.871 -4.386 -5.188 0.035 +ATOM 8 CB ALA A 4 5.442 -3.848 -5.261 0.037 +ATOM 9 CA ALA A 5 6.165 -6.601 -2.423 0.050 +ATOM 10 CB ALA A 5 6.554 -6.765 -1.728 0.017 +ATOM 11 CA ALA A 6 3.106 -8.766 -2.652 0.020 +ATOM 12 CB ALA A 6 2.377 -8.619 -2.501 0.046 +ATOM 13 CA ALA A 7 3.174 -8.753 -6.459 0.007 +ATOM 14 CB ALA A 7 3.239 -8.015 -6.508 0.018 +ATOM 15 CA ALA A 8 5.861 -11.387 -6.739 0.017 +ATOM 16 CB ALA A 8 5.996 -11.950 -6.308 0.017 +ATOM 17 CA ALA A 9 3.943 -13.600 -9.195 0.005 +ATOM 18 CB ALA A 9 3.404 -13.393 -9.668 0.078 +ATOM 19 CA ALA A 10 6.926 -13.917 -11.534 0.002 +ATOM 20 CB ALA A 10 7.097 -13.515 -12.138 0.034 +TER +ATOM 21 CA ALA B 1 12.322 -14.036 -10.423 0.013 +ATOM 22 CB ALA B 1 12.406 -13.821 -11.108 0.042 +ATOM 23 CA ALA B 2 15.640 -12.286 -9.735 0.008 +ATOM 24 CB ALA B 2 15.928 -12.411 -9.031 0.049 +ATOM 25 CA ALA B 3 17.870 -14.195 -12.120 0.029 +ATOM 26 CB ALA B 3 18.055 -14.905 -12.451 0.044 +ATOM 27 CA ALA B 4 16.295 -12.577 -15.189 0.015 +ATOM 28 CB ALA B 4 15.690 -12.337 -15.408 0.031 +ATOM 29 CA ALA B 5 17.034 -9.219 -13.540 0.015 +ATOM 30 CB ALA B 5 17.099 -8.771 -12.943 0.020 +ATOM 31 CA ALA B 6 20.635 -8.559 -14.389 0.032 +ATOM 32 CB ALA B 6 20.743 -8.248 -15.018 0.122 +ATOM 33 CA ALA B 7 23.285 -8.147 -11.727 0.023 +ATOM 34 CB ALA B 7 23.672 -8.441 -11.197 0.084 +ATOM 35 CA ALA B 8 25.461 -6.436 -14.291 0.026 +ATOM 36 CB ALA B 8 25.235 -5.986 -14.853 0.039 +ATOM 37 CA ALA B 9 28.370 -6.051 -11.943 0.024 +ATOM 38 CB ALA B 9 28.252 -6.668 -11.627 0.094 +ATOM 39 CA ALA B 10 31.747 -6.132 -13.854 0.000 +ATOM 40 CB ALA B 10 31.425 -6.626 -14.159 0.132 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1260.67 ENERGY -2.03848E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.075 +ATOM 2 CB ALA A 1 4.421 0.125 0.310 0.017 +ATOM 3 CA ALA A 2 4.113 -3.826 0.000 0.012 +ATOM 4 CB ALA A 2 4.116 -4.385 0.460 0.070 +ATOM 5 CA ALA A 3 2.084 -4.036 -3.243 0.020 +ATOM 6 CB ALA A 3 1.588 -3.570 -3.235 0.114 +ATOM 7 CA ALA A 4 5.019 -2.683 -5.179 0.007 +ATOM 8 CB ALA A 4 5.310 -2.069 -5.047 0.008 +ATOM 9 CA ALA A 5 7.039 -5.567 -3.679 0.002 +ATOM 10 CB ALA A 5 7.324 -5.592 -3.021 0.031 +ATOM 11 CA ALA A 6 4.040 -7.828 -3.863 0.026 +ATOM 12 CB ALA A 6 3.320 -7.619 -3.958 0.044 +ATOM 13 CA ALA A 7 4.271 -7.669 -7.687 0.030 +ATOM 14 CB ALA A 7 4.669 -7.149 -8.048 0.009 +ATOM 15 CA ALA A 8 6.189 -10.975 -7.802 0.003 +ATOM 16 CB ALA A 8 6.163 -11.155 -7.097 0.006 +ATOM 17 CA ALA A 9 4.487 -12.038 -11.076 0.004 +ATOM 18 CB ALA A 9 3.979 -11.602 -11.334 0.032 +ATOM 19 CA ALA A 10 7.654 -11.470 -13.072 0.004 +ATOM 20 CB ALA A 10 7.786 -10.838 -13.418 0.005 +TER +ATOM 21 CA ALA B 1 13.195 -12.009 -12.058 0.021 +ATOM 22 CB ALA B 1 12.780 -11.831 -12.633 0.012 +ATOM 23 CA ALA B 2 16.465 -10.171 -11.663 0.010 +ATOM 24 CB ALA B 2 16.940 -9.991 -11.138 0.014 +ATOM 25 CA ALA B 3 17.340 -11.079 -15.208 0.020 +ATOM 26 CB ALA B 3 17.309 -11.792 -15.538 0.144 +ATOM 27 CA ALA B 4 15.134 -8.264 -16.443 0.024 +ATOM 28 CB ALA B 4 14.411 -8.305 -16.220 0.084 +ATOM 29 CA ALA B 5 16.436 -5.911 -13.745 0.065 +ATOM 30 CB ALA B 5 16.514 -6.185 -13.022 0.041 +ATOM 31 CA ALA B 6 19.840 -4.549 -14.598 0.025 +ATOM 32 CB ALA B 6 19.690 -3.899 -14.847 0.051 +ATOM 33 CA ALA B 7 23.199 -4.700 -12.750 0.006 +ATOM 34 CB ALA B 7 23.481 -5.092 -12.135 0.035 +ATOM 35 CA ALA B 8 26.927 -4.691 -13.628 0.031 +ATOM 36 CB ALA B 8 27.257 -4.221 -14.063 0.045 +ATOM 37 CA ALA B 9 30.075 -3.626 -11.833 0.004 +ATOM 38 CB ALA B 9 30.377 -3.982 -11.313 0.078 +ATOM 39 CA ALA B 10 32.500 -3.655 -14.647 0.000 +ATOM 40 CB ALA B 10 32.064 -4.243 -14.555 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1270.57 ENERGY -2.63583E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.249 0.121 0.505 0.014 +ATOM 3 CA ALA A 2 4.035 -3.758 0.000 0.028 +ATOM 4 CB ALA A 2 4.187 -3.701 0.681 0.010 +ATOM 5 CA ALA A 3 1.524 -4.007 -2.846 0.004 +ATOM 6 CB ALA A 3 1.045 -3.490 -2.789 0.054 +ATOM 7 CA ALA A 4 4.248 -3.423 -5.471 0.036 +ATOM 8 CB ALA A 4 4.709 -2.815 -5.441 0.030 +ATOM 9 CA ALA A 5 6.600 -5.648 -3.562 0.012 +ATOM 10 CB ALA A 5 7.019 -5.560 -2.965 0.024 +ATOM 11 CA ALA A 6 4.087 -8.514 -3.711 0.036 +ATOM 12 CB ALA A 6 3.458 -8.079 -3.768 0.002 +ATOM 13 CA ALA A 7 4.647 -8.574 -7.497 0.010 +ATOM 14 CB ALA A 7 5.077 -8.173 -7.860 0.021 +ATOM 15 CA ALA A 8 6.353 -12.014 -7.235 0.011 +ATOM 16 CB ALA A 8 6.163 -12.593 -6.808 0.029 +ATOM 17 CA ALA A 9 4.848 -13.157 -10.603 0.016 +ATOM 18 CB ALA A 9 4.283 -12.825 -10.930 0.097 +ATOM 19 CA ALA A 10 7.877 -11.972 -12.565 0.044 +ATOM 20 CB ALA A 10 7.949 -11.258 -12.746 0.015 +TER +ATOM 21 CA ALA B 1 12.591 -12.764 -12.157 0.000 +ATOM 22 CB ALA B 1 12.030 -12.616 -12.644 0.029 +ATOM 23 CA ALA B 2 15.758 -10.807 -11.636 0.016 +ATOM 24 CB ALA B 2 16.157 -10.613 -11.047 0.044 +ATOM 25 CA ALA B 3 16.406 -10.575 -15.378 0.027 +ATOM 26 CB ALA B 3 16.436 -11.291 -15.534 0.035 +ATOM 27 CA ALA B 4 14.302 -7.449 -15.538 0.004 +ATOM 28 CB ALA B 4 13.707 -6.988 -15.449 0.054 +ATOM 29 CA ALA B 5 16.573 -5.769 -12.994 0.007 +ATOM 30 CB ALA B 5 16.431 -6.078 -12.334 0.064 +ATOM 31 CA ALA B 6 20.052 -5.355 -14.403 0.018 +ATOM 32 CB ALA B 6 20.509 -4.787 -14.620 0.015 +ATOM 33 CA ALA B 7 22.833 -5.820 -11.813 0.011 +ATOM 34 CB ALA B 7 23.189 -6.290 -11.398 0.096 +ATOM 35 CA ALA B 8 25.947 -4.519 -13.475 0.009 +ATOM 36 CB ALA B 8 26.194 -3.833 -13.588 0.063 +ATOM 37 CA ALA B 9 29.265 -5.659 -11.944 0.071 +ATOM 38 CB ALA B 9 29.196 -6.289 -12.148 0.186 +ATOM 39 CA ALA B 10 32.555 -3.770 -12.603 0.000 +ATOM 40 CB ALA B 10 32.617 -3.764 -13.335 0.169 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1276.09 ENERGY -8.84654E+00 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.074 +ATOM 2 CB ALA A 1 4.019 0.609 0.437 0.013 +ATOM 3 CA ALA A 2 3.730 -3.807 0.000 0.009 +ATOM 4 CB ALA A 2 3.251 -4.218 0.256 0.009 +ATOM 5 CA ALA A 3 1.036 -3.918 -2.709 0.013 +ATOM 6 CB ALA A 3 0.359 -3.691 -2.902 0.031 +ATOM 7 CA ALA A 4 3.679 -3.363 -5.433 0.018 +ATOM 8 CB ALA A 4 4.099 -2.695 -5.406 0.010 +ATOM 9 CA ALA A 5 5.942 -5.780 -3.538 0.006 +ATOM 10 CB ALA A 5 6.055 -5.500 -2.943 0.015 +ATOM 11 CA ALA A 6 3.497 -8.678 -4.075 0.023 +ATOM 12 CB ALA A 6 2.902 -8.880 -3.599 0.007 +ATOM 13 CA ALA A 7 4.168 -8.500 -7.763 0.034 +ATOM 14 CB ALA A 7 4.462 -8.056 -8.268 0.009 +ATOM 15 CA ALA A 8 5.720 -12.011 -7.553 0.011 +ATOM 16 CB ALA A 8 5.850 -12.389 -6.895 0.022 +ATOM 17 CA ALA A 9 4.706 -13.107 -11.024 0.061 +ATOM 18 CB ALA A 9 4.039 -13.283 -11.270 0.027 +ATOM 19 CA ALA A 10 7.804 -11.530 -12.560 0.009 +ATOM 20 CB ALA A 10 7.932 -10.783 -12.568 0.049 +TER +ATOM 21 CA ALA B 1 11.865 -12.494 -12.607 0.028 +ATOM 22 CB ALA B 1 11.619 -11.777 -12.704 0.037 +ATOM 23 CA ALA B 2 14.882 -10.170 -12.182 0.036 +ATOM 24 CB ALA B 2 15.362 -10.536 -11.720 0.054 +ATOM 25 CA ALA B 3 15.758 -9.268 -15.828 0.022 +ATOM 26 CB ALA B 3 15.297 -9.641 -16.295 0.071 +ATOM 27 CA ALA B 4 13.825 -5.989 -15.688 0.019 +ATOM 28 CB ALA B 4 13.068 -6.119 -15.595 0.015 +ATOM 29 CA ALA B 5 15.870 -4.926 -12.699 0.007 +ATOM 30 CB ALA B 5 15.749 -5.244 -11.961 0.083 +ATOM 31 CA ALA B 6 19.497 -4.665 -13.871 0.033 +ATOM 32 CB ALA B 6 19.409 -4.063 -14.316 0.071 +ATOM 33 CA ALA B 7 22.604 -6.063 -12.023 0.050 +ATOM 34 CB ALA B 7 22.483 -6.729 -11.715 0.033 +ATOM 35 CA ALA B 8 25.426 -3.995 -13.380 0.007 +ATOM 36 CB ALA B 8 25.100 -3.430 -12.981 0.122 +ATOM 37 CA ALA B 9 28.847 -5.646 -13.000 0.024 +ATOM 38 CB ALA B 9 29.025 -6.219 -13.315 0.131 +ATOM 39 CA ALA B 10 31.327 -3.323 -11.228 0.000 +ATOM 40 CB ALA B 10 31.911 -2.886 -11.236 0.076 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1284.75 ENERGY -1.56872E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.192 0.423 0.505 0.017 +ATOM 3 CA ALA A 2 4.058 -3.786 0.000 0.013 +ATOM 4 CB ALA A 2 3.611 -4.018 0.466 0.049 +ATOM 5 CA ALA A 3 1.349 -3.966 -2.626 0.034 +ATOM 6 CB ALA A 3 0.627 -3.751 -2.661 0.056 +ATOM 7 CA ALA A 4 3.971 -3.068 -5.275 0.024 +ATOM 8 CB ALA A 4 4.330 -2.457 -5.265 0.028 +ATOM 9 CA ALA A 5 6.148 -5.747 -3.775 0.025 +ATOM 10 CB ALA A 5 6.457 -5.889 -3.131 0.014 +ATOM 11 CA ALA A 6 3.246 -8.151 -4.441 0.022 +ATOM 12 CB ALA A 6 2.701 -7.729 -4.242 0.045 +ATOM 13 CA ALA A 7 3.692 -7.939 -8.196 0.002 +ATOM 14 CB ALA A 7 3.984 -7.293 -8.225 0.040 +ATOM 15 CA ALA A 8 6.138 -10.820 -8.051 0.011 +ATOM 16 CB ALA A 8 6.051 -11.489 -7.694 0.067 +ATOM 17 CA ALA A 9 5.123 -12.037 -11.458 0.004 +ATOM 18 CB ALA A 9 4.602 -11.569 -11.759 0.027 +ATOM 19 CA ALA A 10 7.950 -10.009 -13.088 0.011 +ATOM 20 CB ALA A 10 8.147 -9.347 -12.877 0.006 +TER +ATOM 21 CA ALA B 1 13.306 -10.609 -14.276 0.016 +ATOM 22 CB ALA B 1 12.600 -10.453 -14.341 0.060 +ATOM 23 CA ALA B 2 15.714 -7.833 -13.324 0.031 +ATOM 24 CB ALA B 2 16.373 -7.583 -13.039 0.009 +ATOM 25 CA ALA B 3 15.722 -5.728 -16.575 0.016 +ATOM 26 CB ALA B 3 15.249 -5.898 -17.148 0.085 +ATOM 27 CA ALA B 4 13.589 -2.965 -15.029 0.086 +ATOM 28 CB ALA B 4 12.952 -2.553 -14.815 0.057 +ATOM 29 CA ALA B 5 15.450 -3.150 -11.802 0.041 +ATOM 30 CB ALA B 5 15.503 -3.608 -11.286 0.076 +ATOM 31 CA ALA B 6 19.137 -2.370 -12.132 0.016 +ATOM 32 CB ALA B 6 18.995 -1.889 -11.579 0.160 +ATOM 33 CA ALA B 7 22.416 -4.096 -13.225 0.007 +ATOM 34 CB ALA B 7 21.960 -4.330 -13.657 0.060 +ATOM 35 CA ALA B 8 26.031 -2.822 -12.990 0.059 +ATOM 36 CB ALA B 8 26.058 -2.572 -12.243 0.017 +ATOM 37 CA ALA B 9 29.588 -4.197 -12.748 0.022 +ATOM 38 CB ALA B 9 30.118 -4.580 -13.036 0.089 +ATOM 39 CA ALA B 10 30.806 -1.629 -10.162 0.000 +ATOM 40 CB ALA B 10 30.858 -0.970 -9.862 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1294.60 ENERGY -2.21256E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.234 0.306 0.595 0.035 +ATOM 3 CA ALA A 2 4.303 -3.805 0.000 0.024 +ATOM 4 CB ALA A 2 3.976 -4.263 0.473 0.006 +ATOM 5 CA ALA A 3 1.887 -4.187 -2.851 0.011 +ATOM 6 CB ALA A 3 1.468 -3.502 -2.968 0.024 +ATOM 7 CA ALA A 4 4.719 -3.910 -5.260 0.013 +ATOM 8 CB ALA A 4 5.195 -3.427 -5.614 0.084 +ATOM 9 CA ALA A 5 6.669 -6.620 -3.533 0.029 +ATOM 10 CB ALA A 5 7.019 -6.915 -2.996 0.013 +ATOM 11 CA ALA A 6 3.465 -8.622 -3.496 0.006 +ATOM 12 CB ALA A 6 2.825 -8.318 -3.253 0.047 +ATOM 13 CA ALA A 7 3.416 -8.479 -7.306 0.007 +ATOM 14 CB ALA A 7 3.596 -8.316 -7.952 0.048 +ATOM 15 CA ALA A 8 6.799 -10.199 -7.509 0.008 +ATOM 16 CB ALA A 8 7.055 -10.457 -6.851 0.065 +ATOM 17 CA ALA A 9 5.737 -12.245 -10.543 0.010 +ATOM 18 CB ALA A 9 5.077 -12.052 -10.903 0.042 +ATOM 19 CA ALA A 10 8.172 -10.307 -12.769 0.025 +ATOM 20 CB ALA A 10 8.349 -9.615 -12.608 0.032 +TER +ATOM 21 CA ALA B 1 13.427 -9.271 -14.985 0.012 +ATOM 22 CB ALA B 1 13.103 -8.779 -15.300 0.044 +ATOM 23 CA ALA B 2 16.589 -7.545 -13.681 0.031 +ATOM 24 CB ALA B 2 17.249 -7.875 -13.773 0.102 +ATOM 25 CA ALA B 3 16.287 -4.694 -16.181 0.048 +ATOM 26 CB ALA B 3 15.926 -4.648 -16.774 0.061 +ATOM 27 CA ALA B 4 14.307 -2.598 -13.743 0.017 +ATOM 28 CB ALA B 4 13.656 -2.268 -13.567 0.040 +ATOM 29 CA ALA B 5 16.720 -3.292 -10.864 0.019 +ATOM 30 CB ALA B 5 16.831 -4.005 -10.681 0.050 +ATOM 31 CA ALA B 6 20.176 -1.608 -10.812 0.022 +ATOM 32 CB ALA B 6 20.560 -1.766 -10.246 0.042 +ATOM 33 CA ALA B 7 22.827 -3.388 -12.907 0.044 +ATOM 34 CB ALA B 7 22.798 -3.378 -13.646 0.236 +ATOM 35 CA ALA B 8 25.480 -2.794 -10.280 0.016 +ATOM 36 CB ALA B 8 25.075 -2.501 -9.768 0.014 +ATOM 37 CA ALA B 9 27.978 -4.455 -12.584 0.015 +ATOM 38 CB ALA B 9 28.127 -4.150 -13.245 0.008 +ATOM 39 CA ALA B 10 30.748 -2.647 -10.797 0.000 +ATOM 40 CB ALA B 10 31.052 -2.525 -10.160 0.131 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1304.48 ENERGY -1.82491E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.190 0.304 0.542 0.076 +ATOM 3 CA ALA A 2 3.744 -3.814 0.000 0.015 +ATOM 4 CB ALA A 2 3.429 -4.543 0.058 0.095 +ATOM 5 CA ALA A 3 1.726 -3.787 -3.200 0.026 +ATOM 6 CB ALA A 3 1.163 -3.386 -3.276 0.019 +ATOM 7 CA ALA A 4 4.882 -3.534 -5.223 0.005 +ATOM 8 CB ALA A 4 5.339 -2.969 -5.196 0.021 +ATOM 9 CA ALA A 5 6.157 -6.671 -3.498 0.045 +ATOM 10 CB ALA A 5 6.350 -6.311 -2.910 0.015 +ATOM 11 CA ALA A 6 2.814 -8.404 -4.055 0.047 +ATOM 12 CB ALA A 6 2.150 -8.263 -3.761 0.055 +ATOM 13 CA ALA A 7 3.023 -7.562 -7.748 0.045 +ATOM 14 CB ALA A 7 2.766 -6.897 -7.607 0.003 +ATOM 15 CA ALA A 8 6.758 -8.274 -7.690 0.009 +ATOM 16 CB ALA A 8 7.115 -8.577 -7.120 0.013 +ATOM 17 CA ALA A 9 6.252 -10.444 -10.782 0.023 +ATOM 18 CB ALA A 9 5.728 -10.963 -10.930 0.023 +ATOM 19 CA ALA A 10 7.384 -7.582 -13.044 0.013 +ATOM 20 CB ALA A 10 7.725 -6.994 -12.764 0.133 +TER +ATOM 21 CA ALA B 1 12.907 -4.808 -14.625 0.010 +ATOM 22 CB ALA B 1 12.480 -4.280 -14.338 0.050 +ATOM 23 CA ALA B 2 16.514 -4.465 -13.559 0.008 +ATOM 24 CB ALA B 2 17.067 -4.993 -13.800 0.077 +ATOM 25 CA ALA B 3 16.204 -0.981 -15.099 0.019 +ATOM 26 CB ALA B 3 15.857 -0.929 -15.759 0.013 +ATOM 27 CA ALA B 4 13.898 0.212 -12.296 0.047 +ATOM 28 CB ALA B 4 13.440 -0.183 -12.474 0.012 +ATOM 29 CA ALA B 5 15.503 -2.451 -10.053 0.049 +ATOM 30 CB ALA B 5 15.902 -3.027 -9.870 0.024 +ATOM 31 CA ALA B 6 18.589 -0.287 -9.604 0.011 +ATOM 32 CB ALA B 6 18.384 0.015 -8.960 0.047 +ATOM 33 CA ALA B 7 21.982 0.103 -11.056 0.059 +ATOM 34 CB ALA B 7 21.780 0.809 -10.822 0.007 +ATOM 35 CA ALA B 8 25.198 -0.732 -9.125 0.018 +ATOM 36 CB ALA B 8 24.908 -1.142 -8.598 0.061 +ATOM 37 CA ALA B 9 27.863 -1.724 -11.646 0.040 +ATOM 38 CB ALA B 9 27.792 -1.586 -12.410 0.036 +ATOM 39 CA ALA B 10 31.551 -2.392 -11.320 0.000 +ATOM 40 CB ALA B 10 31.964 -2.472 -10.750 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1314.48 ENERGY -2.41010E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.313 0.090 0.481 0.071 +ATOM 3 CA ALA A 2 3.864 -3.785 0.000 0.014 +ATOM 4 CB ALA A 2 3.664 -4.293 0.573 0.008 +ATOM 5 CA ALA A 3 2.160 -4.042 -3.427 0.023 +ATOM 6 CB ALA A 3 1.781 -3.460 -3.704 0.026 +ATOM 7 CA ALA A 4 5.502 -4.374 -5.220 0.010 +ATOM 8 CB ALA A 4 6.102 -4.098 -5.401 0.027 +ATOM 9 CA ALA A 5 6.460 -7.140 -2.830 0.010 +ATOM 10 CB ALA A 5 6.324 -6.979 -2.184 0.021 +ATOM 11 CA ALA A 6 3.333 -9.095 -3.837 0.013 +ATOM 12 CB ALA A 6 2.681 -8.793 -3.876 0.098 +ATOM 13 CA ALA A 7 4.253 -8.729 -7.501 0.015 +ATOM 14 CB ALA A 7 4.395 -8.053 -7.840 0.087 +ATOM 15 CA ALA A 8 7.835 -9.822 -6.703 0.019 +ATOM 16 CB ALA A 8 7.871 -9.575 -5.988 0.021 +ATOM 17 CA ALA A 9 7.217 -13.248 -8.289 0.014 +ATOM 18 CB ALA A 9 6.542 -13.201 -8.464 0.010 +ATOM 19 CA ALA A 10 9.552 -12.488 -11.207 0.012 +ATOM 20 CB ALA A 10 10.268 -12.363 -11.373 0.023 +TER +ATOM 21 CA ALA B 1 13.945 -10.532 -14.167 0.009 +ATOM 22 CB ALA B 1 13.578 -10.059 -14.578 0.019 +ATOM 23 CA ALA B 2 16.952 -9.196 -12.368 0.020 +ATOM 24 CB ALA B 2 17.694 -9.247 -12.282 0.047 +ATOM 25 CA ALA B 3 16.624 -6.099 -14.528 0.056 +ATOM 26 CB ALA B 3 16.392 -6.600 -15.076 0.065 +ATOM 27 CA ALA B 4 14.041 -4.640 -12.249 0.019 +ATOM 28 CB ALA B 4 13.549 -5.212 -12.155 0.006 +ATOM 29 CA ALA B 5 16.541 -4.695 -9.329 0.026 +ATOM 30 CB ALA B 5 16.505 -5.463 -9.255 0.023 +ATOM 31 CA ALA B 6 19.699 -2.543 -9.765 0.007 +ATOM 32 CB ALA B 6 19.813 -1.908 -9.310 0.080 +ATOM 33 CA ALA B 7 22.445 -4.961 -11.123 0.021 +ATOM 34 CB ALA B 7 21.921 -5.410 -11.535 0.261 +ATOM 35 CA ALA B 8 25.995 -3.685 -10.904 0.007 +ATOM 36 CB ALA B 8 25.990 -3.417 -10.251 0.102 +ATOM 37 CA ALA B 9 28.596 -5.350 -13.163 0.067 +ATOM 38 CB ALA B 9 28.458 -5.495 -13.923 0.017 +ATOM 39 CA ALA B 10 32.298 -4.743 -12.838 0.000 +ATOM 40 CB ALA B 10 32.750 -4.918 -12.271 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1324.48 ENERGY -2.65075E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.051 +ATOM 2 CB ALA A 1 4.140 0.337 0.588 0.042 +ATOM 3 CA ALA A 2 4.018 -3.745 0.000 0.009 +ATOM 4 CB ALA A 2 3.587 -4.049 0.484 0.130 +ATOM 5 CA ALA A 3 2.565 -3.897 -3.546 0.001 +ATOM 6 CB ALA A 3 2.166 -3.334 -3.885 0.062 +ATOM 7 CA ALA A 4 6.116 -3.785 -4.941 0.004 +ATOM 8 CB ALA A 4 6.628 -3.210 -4.839 0.022 +ATOM 9 CA ALA A 5 6.990 -6.588 -2.540 0.021 +ATOM 10 CB ALA A 5 6.812 -6.591 -1.836 0.016 +ATOM 11 CA ALA A 6 4.664 -8.769 -4.533 0.029 +ATOM 12 CB ALA A 6 3.960 -8.850 -4.280 0.061 +ATOM 13 CA ALA A 7 6.476 -7.819 -7.651 0.020 +ATOM 14 CB ALA A 7 6.387 -7.078 -7.814 0.068 +ATOM 15 CA ALA A 8 9.472 -9.664 -6.225 0.024 +ATOM 16 CB ALA A 8 9.923 -9.502 -5.635 0.035 +ATOM 17 CA ALA A 9 7.899 -13.040 -6.993 0.004 +ATOM 18 CB ALA A 9 7.176 -13.065 -7.081 0.016 +ATOM 19 CA ALA A 10 10.692 -14.013 -9.345 0.021 +ATOM 20 CB ALA A 10 10.894 -13.331 -9.519 0.062 +TER +ATOM 21 CA ALA B 1 14.255 -12.290 -11.243 0.007 +ATOM 22 CB ALA B 1 13.913 -11.741 -11.589 0.095 +ATOM 23 CA ALA B 2 17.432 -10.435 -10.236 0.011 +ATOM 24 CB ALA B 2 17.961 -10.907 -10.034 0.191 +ATOM 25 CA ALA B 3 17.505 -8.059 -13.203 0.013 +ATOM 26 CB ALA B 3 17.418 -8.416 -13.836 0.027 +ATOM 27 CA ALA B 4 15.097 -5.756 -11.426 0.047 +ATOM 28 CB ALA B 4 14.299 -5.730 -11.462 0.023 +ATOM 29 CA ALA B 5 17.035 -5.545 -8.190 0.042 +ATOM 30 CB ALA B 5 16.769 -6.249 -8.027 0.011 +ATOM 31 CA ALA B 6 20.460 -4.514 -9.500 0.003 +ATOM 32 CB ALA B 6 20.389 -3.905 -9.341 0.072 +ATOM 33 CA ALA B 7 23.728 -6.328 -10.062 0.005 +ATOM 34 CB ALA B 7 23.837 -7.067 -10.064 0.052 +ATOM 35 CA ALA B 8 26.469 -5.239 -12.452 0.020 +ATOM 36 CB ALA B 8 26.341 -4.662 -12.072 0.005 +ATOM 37 CA ALA B 9 29.658 -7.275 -12.629 0.010 +ATOM 38 CB ALA B 9 29.626 -7.950 -12.545 0.051 +ATOM 39 CA ALA B 10 31.964 -5.854 -15.255 0.000 +ATOM 40 CB ALA B 10 32.602 -5.916 -14.708 0.213 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1334.48 ENERGY -3.38716E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.043 +ATOM 2 CB ALA A 1 4.253 0.457 0.324 0.201 +ATOM 3 CA ALA A 2 3.951 -3.778 0.000 0.012 +ATOM 4 CB ALA A 2 3.446 -4.202 0.254 0.030 +ATOM 5 CA ALA A 3 3.600 -4.014 -3.769 0.003 +ATOM 6 CB ALA A 3 3.099 -3.663 -4.165 0.016 +ATOM 7 CA ALA A 4 7.284 -3.138 -4.249 0.001 +ATOM 8 CB ALA A 4 7.617 -2.513 -4.050 0.010 +ATOM 9 CA ALA A 5 8.287 -5.989 -1.984 0.020 +ATOM 10 CB ALA A 5 7.941 -6.179 -1.312 0.012 +ATOM 11 CA ALA A 6 5.808 -8.154 -3.975 0.006 +ATOM 12 CB ALA A 6 5.124 -7.925 -4.060 0.094 +ATOM 13 CA ALA A 7 7.713 -7.341 -7.195 0.031 +ATOM 14 CB ALA A 7 8.057 -6.674 -7.360 0.027 +ATOM 15 CA ALA A 8 10.835 -8.980 -5.838 0.031 +ATOM 16 CB ALA A 8 11.473 -8.780 -5.545 0.045 +ATOM 17 CA ALA A 9 8.780 -11.833 -4.306 0.009 +ATOM 18 CB ALA A 9 8.207 -11.480 -4.550 0.013 +ATOM 19 CA ALA A 10 10.590 -14.510 -6.370 0.005 +ATOM 20 CB ALA A 10 11.136 -14.767 -6.810 0.050 +TER +ATOM 21 CA ALA B 1 15.250 -13.376 -7.988 0.007 +ATOM 22 CB ALA B 1 14.728 -12.872 -8.070 0.089 +ATOM 23 CA ALA B 2 18.353 -11.330 -7.171 0.045 +ATOM 24 CB ALA B 2 19.019 -11.603 -7.053 0.027 +ATOM 25 CA ALA B 3 18.429 -9.560 -10.453 0.060 +ATOM 26 CB ALA B 3 18.404 -9.928 -11.068 0.025 +ATOM 27 CA ALA B 4 15.736 -7.215 -9.417 0.020 +ATOM 28 CB ALA B 4 15.073 -7.406 -9.327 0.076 +ATOM 29 CA ALA B 5 18.385 -5.747 -7.082 0.048 +ATOM 30 CB ALA B 5 18.617 -6.140 -6.453 0.104 +ATOM 31 CA ALA B 6 21.560 -5.792 -9.202 0.020 +ATOM 32 CB ALA B 6 21.722 -5.045 -9.060 0.035 +ATOM 33 CA ALA B 7 24.182 -8.569 -8.885 0.043 +ATOM 34 CB ALA B 7 23.901 -9.240 -9.082 0.108 +ATOM 35 CA ALA B 8 27.077 -7.759 -11.265 0.091 +ATOM 36 CB ALA B 8 27.205 -7.027 -11.280 0.046 +ATOM 37 CA ALA B 9 30.348 -9.226 -12.662 0.010 +ATOM 38 CB ALA B 9 29.836 -9.719 -12.852 0.187 +ATOM 39 CA ALA B 10 32.920 -7.634 -15.022 0.000 +ATOM 40 CB ALA B 10 33.587 -7.401 -14.923 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1341.53 ENERGY -2.52745E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.048 +ATOM 2 CB ALA A 1 4.251 0.295 0.467 0.118 +ATOM 3 CA ALA A 2 3.957 -3.844 0.000 0.003 +ATOM 4 CB ALA A 2 3.501 -4.330 0.352 0.045 +ATOM 5 CA ALA A 3 3.836 -3.745 -3.785 0.019 +ATOM 6 CB ALA A 3 3.509 -3.249 -4.232 0.049 +ATOM 7 CA ALA A 4 7.468 -2.697 -3.862 0.021 +ATOM 8 CB ALA A 4 7.634 -2.005 -3.739 0.006 +ATOM 9 CA ALA A 5 8.222 -5.373 -1.371 0.013 +ATOM 10 CB ALA A 5 8.098 -5.349 -0.674 0.012 +ATOM 11 CA ALA A 6 5.874 -7.708 -3.194 0.026 +ATOM 12 CB ALA A 6 5.211 -7.965 -2.984 0.001 +ATOM 13 CA ALA A 7 8.006 -7.427 -6.316 0.003 +ATOM 14 CB ALA A 7 7.865 -6.772 -6.580 0.003 +ATOM 15 CA ALA A 8 11.098 -8.331 -4.284 0.011 +ATOM 16 CB ALA A 8 11.377 -8.125 -3.695 0.044 +ATOM 17 CA ALA A 9 9.129 -11.057 -2.529 0.066 +ATOM 18 CB ALA A 9 8.473 -10.914 -2.307 0.009 +ATOM 19 CA ALA A 10 10.056 -13.874 -4.825 0.046 +ATOM 20 CB ALA A 10 10.272 -13.582 -5.442 0.083 +TER +ATOM 21 CA ALA B 1 15.718 -13.509 -4.447 0.009 +ATOM 22 CB ALA B 1 15.329 -13.170 -4.925 0.015 +ATOM 23 CA ALA B 2 19.039 -11.704 -4.904 0.027 +ATOM 24 CB ALA B 2 19.618 -11.977 -4.446 0.079 +ATOM 25 CA ALA B 3 18.220 -10.486 -8.407 0.014 +ATOM 26 CB ALA B 3 17.712 -11.005 -8.533 0.045 +ATOM 27 CA ALA B 4 15.963 -7.692 -6.957 0.012 +ATOM 28 CB ALA B 4 15.453 -8.167 -6.627 0.170 +ATOM 29 CA ALA B 5 18.982 -5.652 -6.010 0.060 +ATOM 30 CB ALA B 5 18.900 -5.417 -5.362 0.068 +ATOM 31 CA ALA B 6 22.078 -6.799 -7.939 0.041 +ATOM 32 CB ALA B 6 22.639 -6.400 -7.947 0.024 +ATOM 33 CA ALA B 7 24.156 -9.972 -8.206 0.078 +ATOM 34 CB ALA B 7 23.470 -10.181 -8.223 0.019 +ATOM 35 CA ALA B 8 27.099 -8.837 -10.212 0.037 +ATOM 36 CB ALA B 8 27.229 -8.155 -9.854 0.023 +ATOM 37 CA ALA B 9 29.573 -11.184 -11.970 0.001 +ATOM 38 CB ALA B 9 29.086 -11.356 -12.491 0.152 +ATOM 39 CA ALA B 10 32.739 -9.333 -12.747 0.000 +ATOM 40 CB ALA B 10 33.158 -8.949 -12.257 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1351.53 ENERGY -2.44486E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.099 0.376 0.505 0.048 +ATOM 3 CA ALA A 2 3.969 -3.709 0.000 0.009 +ATOM 4 CB ALA A 2 3.256 -3.908 0.008 0.038 +ATOM 5 CA ALA A 3 4.193 -3.844 -3.773 0.005 +ATOM 6 CB ALA A 3 3.900 -3.190 -3.811 0.022 +ATOM 7 CA ALA A 4 7.940 -3.577 -3.675 0.001 +ATOM 8 CB ALA A 4 8.343 -2.936 -3.745 0.042 +ATOM 9 CA ALA A 5 8.016 -5.632 -0.487 0.003 +ATOM 10 CB ALA A 5 7.614 -5.345 0.067 0.003 +ATOM 11 CA ALA A 6 6.285 -8.407 -2.373 0.028 +ATOM 12 CB ALA A 6 5.586 -8.174 -2.179 0.022 +ATOM 13 CA ALA A 7 8.941 -8.243 -5.075 0.016 +ATOM 14 CB ALA A 7 8.702 -7.866 -5.718 0.020 +ATOM 15 CA ALA A 8 11.701 -7.694 -2.559 0.014 +ATOM 16 CB ALA A 8 11.385 -7.187 -2.139 0.081 +ATOM 17 CA ALA A 9 10.161 -10.344 -0.322 0.036 +ATOM 18 CB ALA A 9 9.458 -10.217 -0.435 0.005 +ATOM 19 CA ALA A 10 11.698 -13.026 -2.610 0.049 +ATOM 20 CB ALA A 10 12.205 -13.426 -3.081 0.071 +TER +ATOM 21 CA ALA B 1 16.331 -13.039 -1.204 0.018 +ATOM 22 CB ALA B 1 15.977 -12.340 -1.424 0.019 +ATOM 23 CA ALA B 2 19.775 -11.802 -1.993 0.074 +ATOM 24 CB ALA B 2 20.514 -11.951 -1.921 0.021 +ATOM 25 CA ALA B 3 18.631 -11.237 -5.527 0.003 +ATOM 26 CB ALA B 3 18.168 -11.691 -5.918 0.126 +ATOM 27 CA ALA B 4 16.925 -8.048 -4.404 0.024 +ATOM 28 CB ALA B 4 16.267 -8.187 -4.164 0.065 +ATOM 29 CA ALA B 5 20.246 -6.863 -2.985 0.030 +ATOM 30 CB ALA B 5 20.228 -7.384 -2.469 0.109 +ATOM 31 CA ALA B 6 21.692 -7.984 -6.300 0.028 +ATOM 32 CB ALA B 6 22.163 -7.486 -6.782 0.034 +ATOM 33 CA ALA B 7 23.745 -11.179 -6.840 0.008 +ATOM 34 CB ALA B 7 23.148 -11.594 -6.904 0.133 +ATOM 35 CA ALA B 8 27.041 -11.234 -8.836 0.010 +ATOM 36 CB ALA B 8 27.093 -10.489 -8.716 0.222 +ATOM 37 CA ALA B 9 30.196 -13.287 -9.645 0.029 +ATOM 38 CB ALA B 9 30.211 -14.030 -9.499 0.158 +ATOM 39 CA ALA B 10 33.315 -12.536 -11.661 0.000 +ATOM 40 CB ALA B 10 33.634 -12.752 -11.052 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1358.51 ENERGY -3.31912E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.154 0.631 0.286 0.006 +ATOM 3 CA ALA A 2 3.772 -3.778 0.000 0.014 +ATOM 4 CB ALA A 2 3.129 -4.131 0.213 0.011 +ATOM 5 CA ALA A 3 4.325 -3.929 -3.774 0.007 +ATOM 6 CB ALA A 3 3.950 -3.909 -4.379 0.062 +ATOM 7 CA ALA A 4 8.011 -3.357 -3.194 0.004 +ATOM 8 CB ALA A 4 8.308 -2.747 -2.893 0.018 +ATOM 9 CA ALA A 5 8.097 -5.840 -0.287 0.033 +ATOM 10 CB ALA A 5 7.489 -5.656 0.144 0.028 +ATOM 11 CA ALA A 6 6.953 -8.534 -2.746 0.009 +ATOM 12 CB ALA A 6 6.336 -8.750 -3.145 0.072 +ATOM 13 CA ALA A 7 9.503 -7.436 -5.321 0.038 +ATOM 14 CB ALA A 7 9.412 -6.796 -5.676 0.153 +ATOM 15 CA ALA A 8 12.270 -7.424 -2.781 0.006 +ATOM 16 CB ALA A 8 12.130 -7.170 -2.066 0.221 +ATOM 17 CA ALA A 9 10.832 -10.609 -1.115 0.001 +ATOM 18 CB ALA A 9 10.231 -11.017 -1.038 0.094 +ATOM 19 CA ALA A 10 12.765 -12.691 -3.632 0.025 +ATOM 20 CB ALA A 10 13.113 -12.202 -4.097 0.010 +TER +ATOM 21 CA ALA B 1 16.561 -13.570 -1.521 0.021 +ATOM 22 CB ALA B 1 16.181 -12.958 -1.666 0.080 +ATOM 23 CA ALA B 2 19.835 -12.418 -2.935 0.011 +ATOM 24 CB ALA B 2 20.479 -12.827 -3.042 0.044 +ATOM 25 CA ALA B 3 18.138 -10.978 -5.956 0.034 +ATOM 26 CB ALA B 3 17.359 -11.163 -6.165 0.025 +ATOM 27 CA ALA B 4 17.430 -7.696 -4.226 0.024 +ATOM 28 CB ALA B 4 16.807 -7.313 -4.000 0.052 +ATOM 29 CA ALA B 5 20.946 -7.680 -2.835 0.018 +ATOM 30 CB ALA B 5 21.198 -8.266 -2.484 0.039 +ATOM 31 CA ALA B 6 23.041 -6.972 -5.937 0.015 +ATOM 32 CB ALA B 6 23.486 -6.392 -5.785 0.048 +ATOM 33 CA ALA B 7 25.067 -10.076 -6.953 0.006 +ATOM 34 CB ALA B 7 24.938 -10.848 -7.086 0.138 +ATOM 35 CA ALA B 8 27.534 -9.919 -9.862 0.053 +ATOM 36 CB ALA B 8 27.419 -9.229 -9.539 0.032 +ATOM 37 CA ALA B 9 29.572 -13.062 -10.133 0.086 +ATOM 38 CB ALA B 9 29.317 -13.711 -10.084 0.034 +ATOM 39 CA ALA B 10 32.577 -13.031 -12.338 0.000 +ATOM 40 CB ALA B 10 33.295 -12.896 -12.356 0.016 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1368.51 ENERGY -2.54949E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 3.968 0.250 0.707 0.078 +ATOM 3 CA ALA A 2 3.776 -3.827 0.000 0.013 +ATOM 4 CB ALA A 2 3.240 -4.383 -0.009 0.082 +ATOM 5 CA ALA A 3 5.150 -3.905 -3.559 0.003 +ATOM 6 CB ALA A 3 5.011 -3.576 -4.135 0.024 +ATOM 7 CA ALA A 4 8.263 -2.317 -2.119 0.002 +ATOM 8 CB ALA A 4 8.278 -1.693 -1.822 0.003 +ATOM 9 CA ALA A 5 8.999 -5.346 -0.036 0.022 +ATOM 10 CB ALA A 5 8.614 -5.804 0.379 0.021 +ATOM 11 CA ALA A 6 8.035 -7.638 -2.943 0.022 +ATOM 12 CB ALA A 6 7.422 -7.421 -3.255 0.012 +ATOM 13 CA ALA A 7 10.710 -5.899 -4.971 0.012 +ATOM 14 CB ALA A 7 10.912 -5.231 -5.182 0.047 +ATOM 15 CA ALA A 8 13.397 -6.881 -2.463 0.021 +ATOM 16 CB ALA A 8 13.534 -7.143 -1.762 0.004 +ATOM 17 CA ALA A 9 12.190 -10.431 -2.697 0.008 +ATOM 18 CB ALA A 9 11.735 -11.020 -2.914 0.015 +ATOM 19 CA ALA A 10 14.064 -11.003 -5.973 0.010 +ATOM 20 CB ALA A 10 14.414 -10.383 -5.774 0.037 +TER +ATOM 21 CA ALA B 1 17.952 -12.798 -3.341 0.036 +ATOM 22 CB ALA B 1 17.510 -12.460 -2.934 0.138 +ATOM 23 CA ALA B 2 21.156 -11.493 -4.777 0.012 +ATOM 24 CB ALA B 2 21.691 -11.868 -5.187 0.017 +ATOM 25 CA ALA B 3 19.221 -9.144 -7.050 0.030 +ATOM 26 CB ALA B 3 18.602 -9.479 -7.285 0.133 +ATOM 27 CA ALA B 4 18.522 -6.882 -4.002 0.011 +ATOM 28 CB ALA B 4 18.011 -6.841 -3.501 0.055 +ATOM 29 CA ALA B 5 21.758 -7.708 -2.334 0.013 +ATOM 30 CB ALA B 5 22.088 -8.379 -2.275 0.044 +ATOM 31 CA ALA B 6 23.843 -6.155 -5.108 0.023 +ATOM 32 CB ALA B 6 24.210 -5.460 -5.071 0.000 +ATOM 33 CA ALA B 7 26.804 -7.486 -7.142 0.031 +ATOM 34 CB ALA B 7 26.592 -8.185 -7.392 0.112 +ATOM 35 CA ALA B 8 28.927 -7.096 -10.228 0.025 +ATOM 36 CB ALA B 8 29.355 -6.658 -9.807 0.042 +ATOM 37 CA ALA B 9 29.794 -10.344 -12.073 0.066 +ATOM 38 CB ALA B 9 29.097 -10.547 -12.142 0.046 +ATOM 39 CA ALA B 10 31.579 -10.794 -15.387 0.000 +ATOM 40 CB ALA B 10 32.275 -10.915 -15.554 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1378.51 ENERGY -2.57484E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.120 0.469 0.520 0.065 +ATOM 3 CA ALA A 2 5.715 -3.209 0.000 0.003 +ATOM 4 CB ALA A 2 5.764 -3.889 -0.201 0.081 +ATOM 5 CA ALA A 3 7.497 -2.138 -3.180 0.014 +ATOM 6 CB ALA A 3 7.270 -1.541 -3.557 0.053 +ATOM 7 CA ALA A 4 10.459 -0.955 -1.148 0.021 +ATOM 8 CB ALA A 4 10.471 -0.511 -0.647 0.035 +ATOM 9 CA ALA A 5 10.508 -4.373 0.557 0.012 +ATOM 10 CB ALA A 5 9.927 -4.853 0.739 0.041 +ATOM 11 CA ALA A 6 10.127 -6.089 -2.837 0.041 +ATOM 12 CB ALA A 6 9.468 -5.898 -3.079 0.016 +ATOM 13 CA ALA A 7 12.674 -3.770 -4.282 0.023 +ATOM 14 CB ALA A 7 13.056 -3.248 -4.000 0.029 +ATOM 15 CA ALA A 8 15.268 -5.481 -2.114 0.007 +ATOM 16 CB ALA A 8 15.339 -5.558 -1.409 0.001 +ATOM 17 CA ALA A 9 13.877 -8.886 -3.016 0.023 +ATOM 18 CB ALA A 9 13.136 -9.174 -2.984 0.019 +ATOM 19 CA ALA A 10 15.819 -8.796 -6.329 0.033 +ATOM 20 CB ALA A 10 16.221 -8.383 -6.761 0.067 +TER +ATOM 21 CA ALA B 1 20.850 -10.991 -5.424 0.027 +ATOM 22 CB ALA B 1 20.374 -10.672 -4.909 0.023 +ATOM 23 CA ALA B 2 24.229 -9.371 -5.717 0.049 +ATOM 24 CB ALA B 2 24.832 -9.644 -6.023 0.092 +ATOM 25 CA ALA B 3 22.725 -6.083 -7.028 0.024 +ATOM 26 CB ALA B 3 22.035 -6.107 -7.269 0.061 +ATOM 27 CA ALA B 4 21.173 -5.437 -3.564 0.007 +ATOM 28 CB ALA B 4 20.744 -5.653 -3.097 0.019 +ATOM 29 CA ALA B 5 24.451 -6.197 -1.771 0.029 +ATOM 30 CB ALA B 5 24.887 -6.747 -1.421 0.072 +ATOM 31 CA ALA B 6 26.553 -4.359 -4.350 0.003 +ATOM 32 CB ALA B 6 27.226 -3.985 -4.596 0.023 +ATOM 33 CA ALA B 7 27.497 -6.450 -7.328 0.031 +ATOM 34 CB ALA B 7 26.961 -6.662 -7.802 0.042 +ATOM 35 CA ALA B 8 29.839 -5.326 -10.078 0.052 +ATOM 36 CB ALA B 8 30.223 -4.776 -9.706 0.052 +ATOM 37 CA ALA B 9 30.863 -7.416 -13.102 0.012 +ATOM 38 CB ALA B 9 30.362 -7.954 -12.886 0.124 +ATOM 39 CA ALA B 10 32.899 -5.046 -15.224 0.000 +ATOM 40 CB ALA B 10 33.525 -4.551 -15.206 0.049 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1388.51 ENERGY -2.29666E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.094 0.672 0.169 0.028 +ATOM 3 CA ALA A 2 6.486 -2.751 0.000 0.021 +ATOM 4 CB ALA A 2 6.046 -3.199 -0.353 0.017 +ATOM 5 CA ALA A 3 8.584 -1.150 -2.840 0.013 +ATOM 6 CB ALA A 3 8.755 -0.421 -3.054 0.025 +ATOM 7 CA ALA A 4 11.493 -0.507 -0.520 0.009 +ATOM 8 CB ALA A 4 11.455 -0.131 0.123 0.010 +ATOM 9 CA ALA A 5 11.137 -3.958 0.987 0.004 +ATOM 10 CB ALA A 5 10.442 -3.930 1.174 0.021 +ATOM 11 CA ALA A 6 10.780 -5.487 -2.452 0.009 +ATOM 12 CB ALA A 6 10.764 -5.460 -3.193 0.043 +ATOM 13 CA ALA A 7 13.692 -3.309 -3.515 0.015 +ATOM 14 CB ALA A 7 13.748 -2.604 -3.438 0.106 +ATOM 15 CA ALA A 8 15.739 -4.578 -0.638 0.011 +ATOM 16 CB ALA A 8 16.004 -4.475 0.019 0.041 +ATOM 17 CA ALA A 9 14.623 -8.205 -1.180 0.003 +ATOM 18 CB ALA A 9 13.952 -8.467 -1.275 0.017 +ATOM 19 CA ALA A 10 16.031 -8.187 -4.723 0.032 +ATOM 20 CB ALA A 10 16.457 -7.644 -5.088 0.041 +TER +ATOM 21 CA ALA B 1 20.741 -10.415 -5.046 0.047 +ATOM 22 CB ALA B 1 20.545 -9.734 -5.362 0.015 +ATOM 23 CA ALA B 2 24.131 -9.492 -3.737 0.091 +ATOM 24 CB ALA B 2 24.753 -9.823 -3.834 0.029 +ATOM 25 CA ALA B 3 23.752 -6.000 -5.287 0.002 +ATOM 26 CB ALA B 3 23.664 -5.392 -5.744 0.034 +ATOM 27 CA ALA B 4 22.706 -4.528 -1.961 0.077 +ATOM 28 CB ALA B 4 22.077 -4.563 -1.474 0.030 +ATOM 29 CA ALA B 5 26.078 -5.148 -0.234 0.019 +ATOM 30 CB ALA B 5 26.219 -5.534 0.441 0.062 +ATOM 31 CA ALA B 6 28.064 -4.179 -3.229 0.003 +ATOM 32 CB ALA B 6 28.662 -3.700 -3.242 0.022 +ATOM 33 CA ALA B 7 29.019 -6.256 -6.290 0.024 +ATOM 34 CB ALA B 7 28.511 -6.764 -6.032 0.036 +ATOM 35 CA ALA B 8 30.523 -5.231 -9.600 0.030 +ATOM 36 CB ALA B 8 31.156 -4.719 -9.617 0.081 +ATOM 37 CA ALA B 9 30.891 -6.466 -13.173 0.012 +ATOM 38 CB ALA B 9 30.164 -6.637 -13.138 0.073 +ATOM 39 CA ALA B 10 33.455 -4.372 -15.189 0.000 +ATOM 40 CB ALA B 10 34.063 -3.874 -15.221 0.151 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1395.84 ENERGY -2.30095E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.163 0.680 0.110 0.024 +ATOM 3 CA ALA A 2 5.480 -3.407 0.000 0.009 +ATOM 4 CB ALA A 2 5.391 -3.949 -0.451 0.040 +ATOM 5 CA ALA A 3 7.755 -2.325 -2.858 0.021 +ATOM 6 CB ALA A 3 7.581 -1.746 -3.348 0.001 +ATOM 7 CA ALA A 4 10.190 -1.320 -0.111 0.009 +ATOM 8 CB ALA A 4 10.036 -1.138 0.577 0.148 +ATOM 9 CA ALA A 5 9.893 -4.804 1.201 0.013 +ATOM 10 CB ALA A 5 9.321 -5.247 1.513 0.031 +ATOM 11 CA ALA A 6 10.014 -5.973 -2.357 0.039 +ATOM 12 CB ALA A 6 9.344 -5.854 -2.495 0.005 +ATOM 13 CA ALA A 7 13.193 -3.982 -2.867 0.005 +ATOM 14 CB ALA A 7 13.220 -3.259 -2.767 0.076 +ATOM 15 CA ALA A 8 14.271 -5.145 0.488 0.024 +ATOM 16 CB ALA A 8 13.913 -4.915 1.120 0.039 +ATOM 17 CA ALA A 9 13.341 -8.757 -0.323 0.040 +ATOM 18 CB ALA A 9 12.620 -9.087 -0.423 0.028 +ATOM 19 CA ALA A 10 14.908 -8.576 -3.818 0.004 +ATOM 20 CB ALA A 10 15.380 -7.975 -3.737 0.082 +TER +ATOM 21 CA ALA B 1 19.154 -10.367 -4.447 0.040 +ATOM 22 CB ALA B 1 18.670 -10.026 -4.892 0.004 +ATOM 23 CA ALA B 2 22.340 -10.101 -2.413 0.006 +ATOM 24 CB ALA B 2 22.881 -10.595 -2.243 0.062 +ATOM 25 CA ALA B 3 22.986 -6.807 -4.077 0.062 +ATOM 26 CB ALA B 3 22.542 -6.812 -4.679 0.012 +ATOM 27 CA ALA B 4 22.346 -5.092 -0.710 0.031 +ATOM 28 CB ALA B 4 21.770 -5.271 -0.358 0.134 +ATOM 29 CA ALA B 5 25.920 -5.839 0.321 0.005 +ATOM 30 CB ALA B 5 26.307 -6.457 0.556 0.062 +ATOM 31 CA ALA B 6 27.461 -5.085 -3.075 0.065 +ATOM 32 CB ALA B 6 27.995 -4.550 -3.041 0.037 +ATOM 33 CA ALA B 7 27.920 -7.233 -6.174 0.063 +ATOM 34 CB ALA B 7 27.290 -7.620 -6.377 0.007 +ATOM 35 CA ALA B 8 30.246 -5.393 -8.544 0.016 +ATOM 36 CB ALA B 8 30.741 -5.234 -7.934 0.016 +ATOM 37 CA ALA B 9 30.081 -6.651 -12.118 0.019 +ATOM 38 CB ALA B 9 29.321 -6.646 -11.999 0.073 +ATOM 39 CA ALA B 10 31.179 -5.828 -15.718 0.000 +ATOM 40 CB ALA B 10 31.816 -5.342 -15.529 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1405.84 ENERGY -2.17580E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.040 0.469 0.469 0.045 +ATOM 3 CA ALA A 2 4.647 -3.691 0.000 0.001 +ATOM 4 CB ALA A 2 4.232 -4.224 -0.365 0.060 +ATOM 5 CA ALA A 3 7.212 -3.249 -2.803 0.003 +ATOM 6 CB ALA A 3 7.153 -2.798 -3.507 0.018 +ATOM 7 CA ALA A 4 9.562 -1.475 -0.428 0.009 +ATOM 8 CB ALA A 4 9.365 -0.901 -0.056 0.037 +ATOM 9 CA ALA A 5 9.628 -4.577 1.747 0.023 +ATOM 10 CB ALA A 5 9.198 -4.594 2.374 0.001 +ATOM 11 CA ALA A 6 9.445 -6.772 -1.263 0.011 +ATOM 12 CB ALA A 6 8.855 -6.618 -1.742 0.028 +ATOM 13 CA ALA A 7 12.788 -5.529 -2.578 0.016 +ATOM 14 CB ALA A 7 12.360 -4.884 -2.618 0.040 +ATOM 15 CA ALA A 8 14.645 -6.563 0.627 0.014 +ATOM 16 CB ALA A 8 14.644 -6.746 1.352 0.109 +ATOM 17 CA ALA A 9 12.877 -9.964 0.673 0.020 +ATOM 18 CB ALA A 9 12.261 -10.118 1.043 0.109 +ATOM 19 CA ALA A 10 14.424 -10.956 -2.599 0.017 +ATOM 20 CB ALA A 10 14.609 -10.279 -2.928 0.028 +TER +ATOM 21 CA ALA B 1 19.931 -13.044 -0.259 0.038 +ATOM 22 CB ALA B 1 19.204 -12.953 -0.597 0.054 +ATOM 23 CA ALA B 2 22.299 -10.335 0.984 0.012 +ATOM 24 CB ALA B 2 23.059 -10.318 1.142 0.082 +ATOM 25 CA ALA B 3 22.146 -8.687 -2.483 0.052 +ATOM 26 CB ALA B 3 21.897 -8.950 -3.064 0.008 +ATOM 27 CA ALA B 4 21.797 -5.303 -0.891 0.015 +ATOM 28 CB ALA B 4 21.126 -5.187 -0.632 0.031 +ATOM 29 CA ALA B 5 24.858 -5.950 1.236 0.038 +ATOM 30 CB ALA B 5 24.301 -6.382 1.610 0.024 +ATOM 31 CA ALA B 6 27.158 -6.815 -1.729 0.003 +ATOM 32 CB ALA B 6 27.836 -6.438 -1.639 0.034 +ATOM 33 CA ALA B 7 27.366 -9.824 -3.988 0.020 +ATOM 34 CB ALA B 7 26.862 -10.287 -3.909 0.066 +ATOM 35 CA ALA B 8 28.689 -9.603 -7.583 0.063 +ATOM 36 CB ALA B 8 29.255 -9.126 -7.609 0.008 +ATOM 37 CA ALA B 9 29.579 -11.408 -10.804 0.025 +ATOM 38 CB ALA B 9 28.896 -11.758 -11.022 0.072 +ATOM 39 CA ALA B 10 31.857 -9.357 -13.026 0.000 +ATOM 40 CB ALA B 10 32.014 -9.074 -12.374 0.085 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1415.84 ENERGY -2.50137E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.209 0.360 0.442 0.006 +ATOM 3 CA ALA A 2 3.705 -3.753 0.000 0.020 +ATOM 4 CB ALA A 2 3.035 -4.102 0.048 0.123 +ATOM 5 CA ALA A 3 5.582 -4.006 -3.344 0.018 +ATOM 6 CB ALA A 3 5.422 -3.525 -3.925 0.057 +ATOM 7 CA ALA A 4 8.835 -2.960 -1.578 0.016 +ATOM 8 CB ALA A 4 8.576 -2.274 -1.520 0.074 +ATOM 9 CA ALA A 5 8.008 -5.331 1.216 0.003 +ATOM 10 CB ALA A 5 7.519 -4.858 1.388 0.053 +ATOM 11 CA ALA A 6 7.970 -8.077 -1.412 0.008 +ATOM 12 CB ALA A 6 7.349 -7.936 -1.804 0.020 +ATOM 13 CA ALA A 7 11.146 -6.686 -2.886 0.058 +ATOM 14 CB ALA A 7 11.414 -6.011 -2.976 0.079 +ATOM 15 CA ALA A 8 12.970 -8.236 0.036 0.097 +ATOM 16 CB ALA A 8 12.572 -8.245 0.630 0.064 +ATOM 17 CA ALA A 9 11.651 -11.733 -0.770 0.029 +ATOM 18 CB ALA A 9 11.084 -11.974 -1.257 0.020 +ATOM 19 CA ALA A 10 14.883 -12.813 -2.459 0.007 +ATOM 20 CB ALA A 10 15.380 -12.459 -2.899 0.035 +TER +ATOM 21 CA ALA B 1 18.025 -13.288 0.949 0.023 +ATOM 22 CB ALA B 1 17.330 -12.957 0.807 0.034 +ATOM 23 CA ALA B 2 21.166 -11.214 0.345 0.004 +ATOM 24 CB ALA B 2 21.669 -11.359 0.895 0.099 +ATOM 25 CA ALA B 3 20.111 -9.843 -2.977 0.005 +ATOM 26 CB ALA B 3 19.461 -10.126 -3.283 0.015 +ATOM 27 CA ALA B 4 20.387 -6.286 -1.662 0.007 +ATOM 28 CB ALA B 4 19.901 -6.062 -1.207 0.030 +ATOM 29 CA ALA B 5 23.441 -7.061 0.440 0.019 +ATOM 30 CB ALA B 5 23.568 -7.760 0.563 0.080 +ATOM 31 CA ALA B 6 25.823 -7.514 -2.445 0.022 +ATOM 32 CB ALA B 6 26.571 -7.380 -2.465 0.007 +ATOM 33 CA ALA B 7 24.870 -10.485 -4.613 0.016 +ATOM 34 CB ALA B 7 24.415 -10.580 -5.104 0.020 +ATOM 35 CA ALA B 8 27.789 -10.258 -7.018 0.060 +ATOM 36 CB ALA B 8 28.387 -10.125 -6.633 0.030 +ATOM 37 CA ALA B 9 28.291 -13.105 -9.508 0.015 +ATOM 38 CB ALA B 9 27.671 -13.225 -9.198 0.102 +ATOM 39 CA ALA B 10 29.938 -11.682 -12.552 0.000 +ATOM 40 CB ALA B 10 30.536 -11.204 -12.521 0.095 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1425.84 ENERGY -2.58856E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.038 +ATOM 2 CB ALA A 1 4.015 0.429 0.527 0.105 +ATOM 3 CA ALA A 2 4.043 -3.785 0.000 0.005 +ATOM 4 CB ALA A 2 3.494 -4.026 0.293 0.038 +ATOM 5 CA ALA A 3 5.687 -3.679 -3.448 0.000 +ATOM 6 CB ALA A 3 5.739 -3.244 -4.013 0.031 +ATOM 7 CA ALA A 4 9.097 -3.083 -1.752 0.001 +ATOM 8 CB ALA A 4 9.098 -2.407 -1.921 0.055 +ATOM 9 CA ALA A 5 8.489 -6.323 0.103 0.019 +ATOM 10 CB ALA A 5 8.032 -6.391 0.634 0.023 +ATOM 11 CA ALA A 6 7.181 -7.854 -3.111 0.009 +ATOM 12 CB ALA A 6 6.469 -7.537 -3.249 0.005 +ATOM 13 CA ALA A 7 10.671 -7.642 -4.585 0.025 +ATOM 14 CB ALA A 7 10.996 -6.959 -4.755 0.058 +ATOM 15 CA ALA A 8 11.929 -9.231 -1.347 0.014 +ATOM 16 CB ALA A 8 11.368 -8.939 -0.956 0.066 +ATOM 17 CA ALA A 9 10.980 -12.668 -2.577 0.017 +ATOM 18 CB ALA A 9 10.965 -13.228 -3.103 0.012 +ATOM 19 CA ALA A 10 14.576 -13.537 -3.700 0.051 +ATOM 20 CB ALA A 10 15.063 -13.123 -4.056 0.015 +TER +ATOM 21 CA ALA B 1 17.844 -12.737 -0.032 0.008 +ATOM 22 CB ALA B 1 17.277 -12.294 -0.271 0.148 +ATOM 23 CA ALA B 2 21.362 -11.681 -0.814 0.004 +ATOM 24 CB ALA B 2 21.897 -12.250 -0.859 0.141 +ATOM 25 CA ALA B 3 20.386 -9.822 -4.021 0.011 +ATOM 26 CB ALA B 3 19.814 -9.997 -4.426 0.024 +ATOM 27 CA ALA B 4 19.737 -6.717 -1.926 0.000 +ATOM 28 CB ALA B 4 19.204 -6.667 -1.318 0.036 +ATOM 29 CA ALA B 5 23.059 -7.344 -0.208 0.017 +ATOM 30 CB ALA B 5 22.653 -7.898 0.097 0.015 +ATOM 31 CA ALA B 6 24.898 -6.996 -3.488 0.036 +ATOM 32 CB ALA B 6 25.635 -7.067 -3.341 0.147 +ATOM 33 CA ALA B 7 25.176 -9.788 -6.040 0.057 +ATOM 34 CB ALA B 7 24.731 -10.017 -6.671 0.021 +ATOM 35 CA ALA B 8 27.571 -8.408 -8.772 0.018 +ATOM 36 CB ALA B 8 28.263 -8.153 -8.634 0.139 +ATOM 37 CA ALA B 9 27.986 -11.871 -10.158 0.007 +ATOM 38 CB ALA B 9 27.242 -12.022 -10.250 0.093 +ATOM 39 CA ALA B 10 29.842 -13.834 -12.813 0.000 +ATOM 40 CB ALA B 10 30.406 -13.652 -13.212 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1435.84 ENERGY -2.01686E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.357 0.172 0.439 0.058 +ATOM 3 CA ALA A 2 3.897 -3.790 0.000 0.005 +ATOM 4 CB ALA A 2 3.407 -4.039 0.428 0.070 +ATOM 5 CA ALA A 3 5.426 -3.869 -3.450 0.012 +ATOM 6 CB ALA A 3 5.066 -3.217 -3.533 0.025 +ATOM 7 CA ALA A 4 8.862 -5.023 -2.279 0.021 +ATOM 8 CB ALA A 4 9.430 -4.664 -2.229 0.013 +ATOM 9 CA ALA A 5 7.024 -7.410 0.086 0.013 +ATOM 10 CB ALA A 5 6.315 -7.332 0.388 0.029 +ATOM 11 CA ALA A 6 5.980 -9.466 -2.923 0.001 +ATOM 12 CB ALA A 6 5.266 -9.188 -2.898 0.018 +ATOM 13 CA ALA A 7 9.419 -8.810 -4.533 0.020 +ATOM 14 CB ALA A 7 9.118 -8.160 -4.741 0.021 +ATOM 15 CA ALA A 8 11.123 -9.875 -1.262 0.004 +ATOM 16 CB ALA A 8 10.923 -10.057 -0.530 0.006 +ATOM 17 CA ALA A 9 9.958 -13.462 -1.911 0.010 +ATOM 18 CB ALA A 9 9.795 -13.490 -2.650 0.079 +ATOM 19 CA ALA A 10 13.451 -14.898 -2.063 0.002 +ATOM 20 CB ALA A 10 13.848 -14.607 -2.586 0.001 +TER +ATOM 21 CA ALA B 1 16.392 -12.431 0.336 0.027 +ATOM 22 CB ALA B 1 16.522 -11.752 0.198 0.049 +ATOM 23 CA ALA B 2 20.076 -12.736 -0.399 0.009 +ATOM 24 CB ALA B 2 20.558 -13.261 -0.491 0.108 +ATOM 25 CA ALA B 3 19.715 -10.968 -3.748 0.005 +ATOM 26 CB ALA B 3 19.427 -10.725 -4.324 0.127 +ATOM 27 CA ALA B 4 18.748 -7.808 -1.757 0.027 +ATOM 28 CB ALA B 4 18.068 -7.663 -1.536 0.054 +ATOM 29 CA ALA B 5 22.148 -7.759 -0.133 0.081 +ATOM 30 CB ALA B 5 21.918 -8.456 -0.040 0.122 +ATOM 31 CA ALA B 6 23.642 -6.420 -3.343 0.009 +ATOM 32 CB ALA B 6 24.311 -5.996 -3.345 0.063 +ATOM 33 CA ALA B 7 24.806 -9.475 -5.186 0.036 +ATOM 34 CB ALA B 7 24.167 -9.666 -5.044 0.049 +ATOM 35 CA ALA B 8 25.890 -10.258 -8.696 0.004 +ATOM 36 CB ALA B 8 26.402 -10.182 -9.107 0.120 +ATOM 37 CA ALA B 9 27.538 -13.642 -8.593 0.002 +ATOM 38 CB ALA B 9 27.370 -14.148 -8.052 0.087 +ATOM 39 CA ALA B 10 28.485 -15.791 -11.647 0.000 +ATOM 40 CB ALA B 10 29.054 -15.336 -11.958 0.024 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1445.84 ENERGY -2.55644E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.304 0.264 0.524 0.086 +ATOM 3 CA ALA A 2 3.781 -3.747 0.000 0.088 +ATOM 4 CB ALA A 2 3.122 -3.935 0.378 0.019 +ATOM 5 CA ALA A 3 4.809 -3.937 -3.660 0.013 +ATOM 6 CB ALA A 3 4.909 -3.466 -4.191 0.015 +ATOM 7 CA ALA A 4 8.389 -4.951 -2.669 0.011 +ATOM 8 CB ALA A 4 8.949 -4.538 -2.384 0.066 +ATOM 9 CA ALA A 5 6.973 -7.834 -0.654 0.003 +ATOM 10 CB ALA A 5 6.615 -7.725 -0.014 0.050 +ATOM 11 CA ALA A 6 5.206 -8.948 -3.846 0.020 +ATOM 12 CB ALA A 6 4.474 -8.631 -3.911 0.108 +ATOM 13 CA ALA A 7 8.508 -8.875 -5.726 0.001 +ATOM 14 CB ALA A 7 8.917 -8.318 -6.057 0.059 +ATOM 15 CA ALA A 8 10.422 -10.058 -2.785 0.022 +ATOM 16 CB ALA A 8 10.304 -9.698 -2.179 0.061 +ATOM 17 CA ALA A 9 8.631 -13.392 -2.771 0.029 +ATOM 18 CB ALA A 9 8.790 -13.375 -3.499 0.034 +ATOM 19 CA ALA A 10 11.953 -15.284 -2.838 0.008 +ATOM 20 CB ALA A 10 12.585 -15.062 -3.229 0.011 +TER +ATOM 21 CA ALA B 1 15.094 -11.731 -1.742 0.030 +ATOM 22 CB ALA B 1 14.857 -11.178 -2.178 0.029 +ATOM 23 CA ALA B 2 18.843 -12.043 -1.467 0.073 +ATOM 24 CB ALA B 2 19.421 -12.438 -1.507 0.023 +ATOM 25 CA ALA B 3 19.322 -10.391 -4.850 0.018 +ATOM 26 CB ALA B 3 18.944 -11.012 -5.125 0.026 +ATOM 27 CA ALA B 4 17.807 -7.164 -3.481 0.025 +ATOM 28 CB ALA B 4 17.290 -7.164 -2.973 0.053 +ATOM 29 CA ALA B 5 21.002 -6.341 -1.520 0.052 +ATOM 30 CB ALA B 5 21.451 -6.595 -1.006 0.102 +ATOM 31 CA ALA B 6 22.340 -5.777 -5.054 0.010 +ATOM 32 CB ALA B 6 22.868 -5.303 -5.212 0.031 +ATOM 33 CA ALA B 7 24.434 -8.910 -4.843 0.034 +ATOM 34 CB ALA B 7 24.358 -9.444 -4.361 0.068 +ATOM 35 CA ALA B 8 24.967 -9.816 -8.553 0.019 +ATOM 36 CB ALA B 8 25.108 -9.332 -9.040 0.103 +ATOM 37 CA ALA B 9 26.861 -12.907 -9.486 0.009 +ATOM 38 CB ALA B 9 26.766 -13.648 -9.385 0.126 +ATOM 39 CA ALA B 10 27.380 -14.439 -13.004 0.000 +ATOM 40 CB ALA B 10 28.023 -14.260 -13.492 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1455.84 ENERGY -2.06174E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.289 0.255 0.456 0.036 +ATOM 3 CA ALA A 2 3.992 -3.740 0.000 0.017 +ATOM 4 CB ALA A 2 3.701 -4.470 -0.015 0.033 +ATOM 5 CA ALA A 3 4.834 -4.034 -3.729 0.039 +ATOM 6 CB ALA A 3 4.593 -3.504 -4.108 0.022 +ATOM 7 CA ALA A 4 8.558 -4.163 -2.802 0.020 +ATOM 8 CB ALA A 4 8.993 -3.551 -2.842 0.085 +ATOM 9 CA ALA A 5 7.946 -7.096 -0.491 0.052 +ATOM 10 CB ALA A 5 7.864 -6.727 0.150 0.009 +ATOM 11 CA ALA A 6 5.565 -8.575 -3.076 0.022 +ATOM 12 CB ALA A 6 4.989 -8.579 -3.464 0.054 +ATOM 13 CA ALA A 7 8.320 -8.116 -5.539 0.012 +ATOM 14 CB ALA A 7 8.645 -7.476 -5.803 0.039 +ATOM 15 CA ALA A 8 10.585 -10.337 -3.370 0.018 +ATOM 16 CB ALA A 8 10.752 -9.828 -2.831 0.008 +ATOM 17 CA ALA A 9 7.962 -13.115 -3.593 0.017 +ATOM 18 CB ALA A 9 7.566 -13.103 -4.283 0.017 +ATOM 19 CA ALA A 10 10.563 -15.590 -2.289 0.031 +ATOM 20 CB ALA A 10 10.969 -15.744 -2.885 0.088 +TER +ATOM 21 CA ALA B 1 15.449 -12.082 -1.840 0.016 +ATOM 22 CB ALA B 1 14.901 -11.835 -2.387 0.008 +ATOM 23 CA ALA B 2 18.406 -9.816 -1.124 0.038 +ATOM 24 CB ALA B 2 19.129 -10.088 -1.060 0.078 +ATOM 25 CA ALA B 3 18.984 -9.557 -4.907 0.017 +ATOM 26 CB ALA B 3 18.940 -10.203 -5.172 0.084 +ATOM 27 CA ALA B 4 17.416 -6.071 -4.932 0.063 +ATOM 28 CB ALA B 4 16.707 -5.901 -4.708 0.083 +ATOM 29 CA ALA B 5 19.755 -5.022 -2.145 0.033 +ATOM 30 CB ALA B 5 20.149 -5.414 -1.649 0.067 +ATOM 31 CA ALA B 6 22.585 -4.653 -4.704 0.004 +ATOM 32 CB ALA B 6 23.249 -4.575 -5.069 0.009 +ATOM 33 CA ALA B 7 24.214 -8.081 -5.266 0.005 +ATOM 34 CB ALA B 7 23.918 -8.580 -4.661 0.039 +ATOM 35 CA ALA B 8 24.977 -9.586 -8.672 0.011 +ATOM 36 CB ALA B 8 25.072 -8.903 -9.061 0.046 +ATOM 37 CA ALA B 9 26.823 -12.692 -9.566 0.015 +ATOM 38 CB ALA B 9 26.775 -13.279 -9.107 0.080 +ATOM 39 CA ALA B 10 27.766 -14.891 -12.566 0.000 +ATOM 40 CB ALA B 10 27.869 -14.325 -13.000 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1465.84 ENERGY -1.43215E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.134 0.362 0.548 0.011 +ATOM 3 CA ALA A 2 3.889 -3.830 0.000 0.004 +ATOM 4 CB ALA A 2 3.575 -4.459 -0.293 0.005 +ATOM 5 CA ALA A 3 4.202 -3.917 -3.766 0.018 +ATOM 6 CB ALA A 3 4.249 -3.391 -4.286 0.072 +ATOM 7 CA ALA A 4 7.878 -3.914 -3.216 0.012 +ATOM 8 CB ALA A 4 8.191 -3.444 -2.741 0.030 +ATOM 9 CA ALA A 5 7.574 -6.776 -0.780 0.022 +ATOM 10 CB ALA A 5 7.680 -6.305 -0.145 0.008 +ATOM 11 CA ALA A 6 5.092 -8.563 -3.088 0.004 +ATOM 12 CB ALA A 6 4.481 -8.474 -3.466 0.035 +ATOM 13 CA ALA A 7 7.648 -8.582 -5.840 0.021 +ATOM 14 CB ALA A 7 8.071 -8.022 -6.071 0.022 +ATOM 15 CA ALA A 8 9.716 -11.037 -3.864 0.008 +ATOM 16 CB ALA A 8 10.317 -10.827 -3.450 0.008 +ATOM 17 CA ALA A 9 6.748 -13.481 -3.766 0.007 +ATOM 18 CB ALA A 9 6.477 -13.800 -4.352 0.114 +ATOM 19 CA ALA A 10 9.049 -15.993 -2.099 0.004 +ATOM 20 CB ALA A 10 9.272 -16.689 -2.379 0.103 +TER +ATOM 21 CA ALA B 1 15.440 -12.079 -1.659 0.004 +ATOM 22 CB ALA B 1 14.942 -12.115 -2.137 0.019 +ATOM 23 CA ALA B 2 17.106 -8.650 -1.570 0.038 +ATOM 24 CB ALA B 2 17.449 -9.032 -1.040 0.022 +ATOM 25 CA ALA B 3 18.320 -9.173 -5.158 0.016 +ATOM 26 CB ALA B 3 18.234 -9.643 -5.765 0.037 +ATOM 27 CA ALA B 4 16.654 -5.957 -6.157 0.004 +ATOM 28 CB ALA B 4 16.052 -5.839 -6.646 0.026 +ATOM 29 CA ALA B 5 18.438 -4.425 -3.098 0.016 +ATOM 30 CB ALA B 5 18.300 -4.391 -2.408 0.042 +ATOM 31 CA ALA B 6 21.775 -4.787 -4.880 0.020 +ATOM 32 CB ALA B 6 22.444 -4.710 -4.528 0.083 +ATOM 33 CA ALA B 7 23.060 -8.030 -6.356 0.003 +ATOM 34 CB ALA B 7 22.539 -8.641 -6.374 0.091 +ATOM 35 CA ALA B 8 25.050 -9.257 -9.319 0.019 +ATOM 36 CB ALA B 8 25.379 -8.605 -9.436 0.020 +ATOM 37 CA ALA B 9 25.799 -12.994 -8.920 0.027 +ATOM 38 CB ALA B 9 25.397 -13.233 -8.465 0.053 +ATOM 39 CA ALA B 10 27.367 -16.159 -10.097 0.000 +ATOM 40 CB ALA B 10 27.775 -15.610 -10.391 0.158 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1475.12 ENERGY -2.25617E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.350 0.416 0.265 0.104 +ATOM 3 CA ALA A 2 3.855 -3.829 0.000 0.009 +ATOM 4 CB ALA A 2 3.285 -4.199 0.136 0.017 +ATOM 5 CA ALA A 3 3.639 -3.948 -3.718 0.007 +ATOM 6 CB ALA A 3 3.364 -3.330 -4.096 0.020 +ATOM 7 CA ALA A 4 7.376 -4.733 -3.763 0.024 +ATOM 8 CB ALA A 4 7.893 -4.300 -3.475 0.015 +ATOM 9 CA ALA A 5 7.031 -7.641 -1.406 0.026 +ATOM 10 CB ALA A 5 7.013 -7.163 -0.826 0.040 +ATOM 11 CA ALA A 6 4.426 -9.179 -3.686 0.069 +ATOM 12 CB ALA A 6 3.938 -8.666 -3.652 0.037 +ATOM 13 CA ALA A 7 7.234 -9.810 -6.196 0.006 +ATOM 14 CB ALA A 7 7.622 -9.494 -6.720 0.034 +ATOM 15 CA ALA A 8 9.118 -11.642 -3.461 0.039 +ATOM 16 CB ALA A 8 9.556 -11.426 -2.906 0.017 +ATOM 17 CA ALA A 9 6.079 -13.858 -2.942 0.006 +ATOM 18 CB ALA A 9 5.948 -13.361 -3.430 0.027 +ATOM 19 CA ALA A 10 8.503 -16.582 -2.025 0.017 +ATOM 20 CB ALA A 10 9.025 -17.007 -2.289 0.057 +TER +ATOM 21 CA ALA B 1 14.195 -12.228 -1.980 0.011 +ATOM 22 CB ALA B 1 13.685 -12.358 -2.504 0.040 +ATOM 23 CA ALA B 2 16.144 -9.019 -2.198 0.001 +ATOM 24 CB ALA B 2 16.724 -8.807 -1.754 0.006 +ATOM 25 CA ALA B 3 16.921 -9.719 -5.850 0.024 +ATOM 26 CB ALA B 3 16.670 -10.444 -5.953 0.012 +ATOM 27 CA ALA B 4 15.816 -6.192 -6.824 0.023 +ATOM 28 CB ALA B 4 15.214 -5.744 -6.855 0.083 +ATOM 29 CA ALA B 5 18.059 -4.513 -4.325 0.013 +ATOM 30 CB ALA B 5 18.428 -4.667 -3.740 0.039 +ATOM 31 CA ALA B 6 21.002 -4.593 -6.595 0.032 +ATOM 32 CB ALA B 6 21.352 -4.000 -6.684 0.125 +ATOM 33 CA ALA B 7 21.855 -8.234 -7.240 0.007 +ATOM 34 CB ALA B 7 21.159 -8.363 -7.518 0.031 +ATOM 35 CA ALA B 8 25.115 -9.760 -8.431 0.092 +ATOM 36 CB ALA B 8 25.747 -9.654 -8.053 0.084 +ATOM 37 CA ALA B 9 24.515 -13.500 -7.553 0.061 +ATOM 38 CB ALA B 9 23.966 -13.551 -7.934 0.031 +ATOM 39 CA ALA B 10 27.271 -16.127 -8.065 0.000 +ATOM 40 CB ALA B 10 27.812 -15.603 -8.348 0.054 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1483.61 ENERGY -2.21722E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.330 0.236 0.424 0.005 +ATOM 3 CA ALA A 2 4.021 -3.794 0.000 0.017 +ATOM 4 CB ALA A 2 3.675 -4.201 0.521 0.040 +ATOM 5 CA ALA A 3 3.630 -3.706 -3.851 0.022 +ATOM 6 CB ALA A 3 3.559 -3.007 -4.107 0.019 +ATOM 7 CA ALA A 4 7.109 -5.066 -4.165 0.034 +ATOM 8 CB ALA A 4 7.639 -4.522 -4.037 0.021 +ATOM 9 CA ALA A 5 6.323 -7.595 -1.505 0.019 +ATOM 10 CB ALA A 5 6.125 -7.393 -0.837 0.062 +ATOM 11 CA ALA A 6 3.661 -9.089 -3.786 0.011 +ATOM 12 CB ALA A 6 3.151 -8.719 -4.182 0.115 +ATOM 13 CA ALA A 7 6.263 -9.696 -6.422 0.008 +ATOM 14 CB ALA A 7 6.800 -9.108 -6.373 0.006 +ATOM 15 CA ALA A 8 8.527 -11.099 -3.696 0.031 +ATOM 16 CB ALA A 8 9.034 -10.726 -3.386 0.009 +ATOM 17 CA ALA A 9 5.827 -13.480 -2.500 0.014 +ATOM 18 CB ALA A 9 5.440 -13.990 -2.823 0.037 +ATOM 19 CA ALA A 10 8.604 -16.022 -2.148 0.031 +ATOM 20 CB ALA A 10 9.199 -16.167 -2.681 0.048 +TER +ATOM 21 CA ALA B 1 13.070 -11.617 -3.529 0.008 +ATOM 22 CB ALA B 1 12.838 -11.526 -4.265 0.035 +ATOM 23 CA ALA B 2 15.425 -8.748 -2.708 0.008 +ATOM 24 CB ALA B 2 15.791 -8.710 -2.092 0.022 +ATOM 25 CA ALA B 3 16.786 -8.680 -6.221 0.008 +ATOM 26 CB ALA B 3 16.760 -9.001 -6.907 0.009 +ATOM 27 CA ALA B 4 14.470 -5.731 -6.988 0.071 +ATOM 28 CB ALA B 4 13.844 -5.835 -6.634 0.017 +ATOM 29 CA ALA B 5 17.174 -3.239 -5.862 0.068 +ATOM 30 CB ALA B 5 17.088 -3.587 -5.204 0.160 +ATOM 31 CA ALA B 6 20.178 -4.080 -7.978 0.003 +ATOM 32 CB ALA B 6 20.540 -3.480 -8.012 0.029 +ATOM 33 CA ALA B 7 21.210 -7.717 -7.554 0.051 +ATOM 34 CB ALA B 7 20.669 -8.161 -7.746 0.035 +ATOM 35 CA ALA B 8 24.237 -9.823 -7.185 0.017 +ATOM 36 CB ALA B 8 24.856 -9.920 -6.828 0.015 +ATOM 37 CA ALA B 9 23.956 -13.500 -7.746 0.081 +ATOM 38 CB ALA B 9 23.728 -13.823 -8.397 0.007 +ATOM 39 CA ALA B 10 27.535 -14.040 -6.729 0.000 +ATOM 40 CB ALA B 10 28.051 -14.033 -7.137 0.094 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1491.22 ENERGY -1.39481E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.207 0.146 0.547 0.039 +ATOM 3 CA ALA A 2 3.772 -3.812 0.000 0.024 +ATOM 4 CB ALA A 2 3.388 -4.093 0.538 0.023 +ATOM 5 CA ALA A 3 3.841 -3.895 -3.832 0.023 +ATOM 6 CB ALA A 3 3.767 -3.453 -4.412 0.048 +ATOM 7 CA ALA A 4 7.166 -5.724 -3.865 0.011 +ATOM 8 CB ALA A 4 7.879 -5.522 -3.996 0.039 +ATOM 9 CA ALA A 5 6.111 -7.686 -0.778 0.002 +ATOM 10 CB ALA A 5 5.834 -7.636 -0.135 0.045 +ATOM 11 CA ALA A 6 3.023 -9.051 -2.493 0.039 +ATOM 12 CB ALA A 6 2.349 -8.759 -2.673 0.081 +ATOM 13 CA ALA A 7 4.971 -9.802 -5.627 0.032 +ATOM 14 CB ALA A 7 5.153 -9.392 -6.164 0.062 +ATOM 15 CA ALA A 8 7.979 -11.102 -3.636 0.015 +ATOM 16 CB ALA A 8 7.924 -10.533 -3.255 0.046 +ATOM 17 CA ALA A 9 5.825 -13.887 -2.319 0.014 +ATOM 18 CB ALA A 9 5.515 -14.063 -3.014 0.033 +ATOM 19 CA ALA A 10 8.559 -16.408 -1.460 0.009 +ATOM 20 CB ALA A 10 9.175 -16.710 -1.514 0.016 +TER +ATOM 21 CA ALA B 1 12.504 -11.591 -3.871 0.005 +ATOM 22 CB ALA B 1 12.139 -11.558 -4.512 0.018 +ATOM 23 CA ALA B 2 14.790 -8.780 -2.910 0.009 +ATOM 24 CB ALA B 2 15.427 -8.898 -2.610 0.068 +ATOM 25 CA ALA B 3 15.950 -8.308 -6.477 0.024 +ATOM 26 CB ALA B 3 16.352 -8.951 -6.603 0.035 +ATOM 27 CA ALA B 4 13.448 -5.528 -7.094 0.066 +ATOM 28 CB ALA B 4 12.706 -5.692 -6.889 0.066 +ATOM 29 CA ALA B 5 16.211 -2.939 -7.099 0.001 +ATOM 30 CB ALA B 5 16.073 -2.404 -6.590 0.047 +ATOM 31 CA ALA B 6 19.578 -4.469 -7.739 0.018 +ATOM 32 CB ALA B 6 20.186 -4.191 -7.426 0.072 +ATOM 33 CA ALA B 7 20.301 -8.158 -7.036 0.032 +ATOM 34 CB ALA B 7 20.312 -8.447 -7.698 0.076 +ATOM 35 CA ALA B 8 23.580 -10.033 -6.478 0.039 +ATOM 36 CB ALA B 8 24.144 -9.788 -6.027 0.062 +ATOM 37 CA ALA B 9 24.676 -13.668 -6.909 0.043 +ATOM 38 CB ALA B 9 24.601 -14.476 -7.173 0.086 +ATOM 39 CA ALA B 10 28.037 -14.253 -5.137 0.000 +ATOM 40 CB ALA B 10 28.744 -13.941 -5.144 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1499.97 ENERGY -2.35115E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.311 0.539 0.315 0.029 +ATOM 3 CA ALA A 2 3.979 -3.795 0.000 0.005 +ATOM 4 CB ALA A 2 3.466 -4.197 0.310 0.006 +ATOM 5 CA ALA A 3 3.091 -4.076 -3.648 0.005 +ATOM 6 CB ALA A 3 3.087 -3.478 -4.101 0.117 +ATOM 7 CA ALA A 4 6.607 -5.326 -4.169 0.015 +ATOM 8 CB ALA A 4 7.241 -4.968 -3.998 0.052 +ATOM 9 CA ALA A 5 5.852 -8.048 -1.746 0.016 +ATOM 10 CB ALA A 5 5.902 -8.236 -1.077 0.003 +ATOM 11 CA ALA A 6 3.046 -9.327 -3.983 0.001 +ATOM 12 CB ALA A 6 2.539 -8.897 -4.130 0.004 +ATOM 13 CA ALA A 7 5.549 -9.230 -6.829 0.029 +ATOM 14 CB ALA A 7 5.828 -8.592 -7.175 0.021 +ATOM 15 CA ALA A 8 7.992 -11.234 -4.779 0.022 +ATOM 16 CB ALA A 8 8.000 -10.972 -4.057 0.010 +ATOM 17 CA ALA A 9 5.308 -13.572 -3.600 0.003 +ATOM 18 CB ALA A 9 5.026 -13.810 -4.220 0.023 +ATOM 19 CA ALA A 10 7.817 -16.473 -3.387 0.011 +ATOM 20 CB ALA A 10 7.714 -16.723 -4.107 0.107 +TER +ATOM 21 CA ALA B 1 12.637 -11.830 -4.800 0.010 +ATOM 22 CB ALA B 1 12.198 -11.491 -5.290 0.018 +ATOM 23 CA ALA B 2 14.238 -8.451 -4.052 0.015 +ATOM 24 CB ALA B 2 14.960 -8.234 -3.891 0.020 +ATOM 25 CA ALA B 3 14.565 -7.772 -7.791 0.059 +ATOM 26 CB ALA B 3 14.298 -8.258 -8.312 0.109 +ATOM 27 CA ALA B 4 12.804 -4.461 -7.475 0.014 +ATOM 28 CB ALA B 4 12.088 -4.484 -7.419 0.010 +ATOM 29 CA ALA B 5 15.585 -3.265 -5.182 0.061 +ATOM 30 CB ALA B 5 15.898 -3.823 -4.784 0.074 +ATOM 31 CA ALA B 6 18.225 -3.823 -7.884 0.054 +ATOM 32 CB ALA B 6 18.569 -3.524 -8.407 0.049 +ATOM 33 CA ALA B 7 19.700 -6.889 -6.082 0.025 +ATOM 34 CB ALA B 7 18.974 -7.091 -5.993 0.119 +ATOM 35 CA ALA B 8 22.903 -8.883 -6.718 0.021 +ATOM 36 CB ALA B 8 23.631 -8.824 -6.515 0.224 +ATOM 37 CA ALA B 9 22.731 -12.306 -8.289 0.050 +ATOM 38 CB ALA B 9 22.971 -12.556 -8.977 0.096 +ATOM 39 CA ALA B 10 26.393 -13.326 -8.184 0.000 +ATOM 40 CB ALA B 10 26.962 -13.679 -8.337 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1508.01 ENERGY -2.24452E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.244 0.501 0.349 0.032 +ATOM 3 CA ALA A 2 4.005 -3.773 0.000 0.017 +ATOM 4 CB ALA A 2 3.871 -4.423 0.456 0.040 +ATOM 5 CA ALA A 3 3.518 -3.769 -3.765 0.022 +ATOM 6 CB ALA A 3 3.259 -3.067 -3.872 0.077 +ATOM 7 CA ALA A 4 7.194 -4.623 -4.272 0.012 +ATOM 8 CB ALA A 4 7.851 -4.408 -4.157 0.037 +ATOM 9 CA ALA A 5 6.708 -7.648 -2.101 0.017 +ATOM 10 CB ALA A 5 6.551 -7.784 -1.375 0.057 +ATOM 11 CA ALA A 6 3.774 -8.662 -4.231 0.013 +ATOM 12 CB ALA A 6 3.141 -8.292 -4.405 0.030 +ATOM 13 CA ALA A 7 5.846 -8.527 -7.379 0.007 +ATOM 14 CB ALA A 7 6.289 -7.944 -7.603 0.134 +ATOM 15 CA ALA A 8 8.179 -10.999 -5.787 0.034 +ATOM 16 CB ALA A 8 8.352 -10.791 -5.027 0.009 +ATOM 17 CA ALA A 9 5.305 -13.440 -5.206 0.018 +ATOM 18 CB ALA A 9 4.736 -13.132 -5.409 0.023 +ATOM 19 CA ALA A 10 7.733 -16.378 -5.630 0.034 +ATOM 20 CB ALA A 10 7.896 -16.441 -6.346 0.003 +TER +ATOM 21 CA ALA B 1 13.107 -11.382 -5.810 0.011 +ATOM 22 CB ALA B 1 12.634 -11.262 -6.281 0.007 +ATOM 23 CA ALA B 2 14.891 -8.108 -5.221 0.044 +ATOM 24 CB ALA B 2 15.478 -7.774 -5.427 0.046 +ATOM 25 CA ALA B 3 14.023 -6.738 -8.676 0.021 +ATOM 26 CB ALA B 3 13.456 -7.045 -9.098 0.032 +ATOM 27 CA ALA B 4 12.211 -3.740 -7.198 0.054 +ATOM 28 CB ALA B 4 11.538 -3.488 -7.020 0.022 +ATOM 29 CA ALA B 5 14.880 -3.408 -4.471 0.011 +ATOM 30 CB ALA B 5 14.869 -3.676 -3.786 0.037 +ATOM 31 CA ALA B 6 17.968 -3.390 -6.681 0.009 +ATOM 32 CB ALA B 6 18.390 -3.013 -7.209 0.058 +ATOM 33 CA ALA B 7 20.225 -5.886 -4.862 0.000 +ATOM 34 CB ALA B 7 19.545 -6.177 -4.624 0.058 +ATOM 35 CA ALA B 8 22.749 -7.975 -6.860 0.005 +ATOM 36 CB ALA B 8 23.277 -8.425 -7.098 0.135 +ATOM 37 CA ALA B 9 21.738 -10.874 -9.118 0.051 +ATOM 38 CB ALA B 9 21.683 -11.408 -9.635 0.109 +ATOM 39 CA ALA B 10 25.309 -11.025 -10.521 0.000 +ATOM 40 CB ALA B 10 25.860 -10.909 -10.954 0.100 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1517.15 ENERGY -2.64295E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.423 0.140 0.421 0.109 +ATOM 3 CA ALA A 2 3.934 -3.822 0.000 0.020 +ATOM 4 CB ALA A 2 3.823 -4.410 0.430 0.035 +ATOM 5 CA ALA A 3 3.953 -3.822 -3.871 0.009 +ATOM 6 CB ALA A 3 3.677 -3.561 -4.494 0.018 +ATOM 7 CA ALA A 4 7.733 -4.531 -3.875 0.012 +ATOM 8 CB ALA A 4 8.316 -4.094 -3.674 0.054 +ATOM 9 CA ALA A 5 7.223 -7.330 -1.388 0.026 +ATOM 10 CB ALA A 5 7.089 -7.193 -0.721 0.025 +ATOM 11 CA ALA A 6 3.907 -8.231 -3.010 0.015 +ATOM 12 CB ALA A 6 3.228 -8.140 -2.823 0.014 +ATOM 13 CA ALA A 7 5.627 -8.496 -6.401 0.005 +ATOM 14 CB ALA A 7 5.720 -7.848 -6.787 0.039 +ATOM 15 CA ALA A 8 8.309 -10.876 -4.995 0.008 +ATOM 16 CB ALA A 8 8.833 -10.817 -4.474 0.032 +ATOM 17 CA ALA A 9 5.910 -13.768 -4.557 0.010 +ATOM 18 CB ALA A 9 5.197 -13.795 -4.716 0.064 +ATOM 19 CA ALA A 10 8.427 -16.090 -6.074 0.006 +ATOM 20 CB ALA A 10 8.686 -16.079 -6.731 0.122 +TER +ATOM 21 CA ALA B 1 12.411 -11.261 -6.714 0.023 +ATOM 22 CB ALA B 1 11.969 -10.694 -6.729 0.091 +ATOM 23 CA ALA B 2 14.841 -8.913 -5.113 0.030 +ATOM 24 CB ALA B 2 15.428 -8.957 -4.700 0.018 +ATOM 25 CA ALA B 3 14.532 -6.561 -8.086 0.021 +ATOM 26 CB ALA B 3 14.273 -6.715 -8.719 0.238 +ATOM 27 CA ALA B 4 11.572 -4.770 -6.481 0.058 +ATOM 28 CB ALA B 4 10.926 -5.136 -6.229 0.038 +ATOM 29 CA ALA B 5 13.797 -3.465 -3.756 0.008 +ATOM 30 CB ALA B 5 13.872 -3.990 -3.261 0.036 +ATOM 31 CA ALA B 6 17.464 -3.184 -4.520 0.024 +ATOM 32 CB ALA B 6 17.660 -2.675 -4.009 0.145 +ATOM 33 CA ALA B 7 19.297 -6.401 -3.721 0.028 +ATOM 34 CB ALA B 7 18.950 -6.929 -3.251 0.190 +ATOM 35 CA ALA B 8 21.564 -7.541 -6.493 0.024 +ATOM 36 CB ALA B 8 22.247 -7.582 -6.803 0.006 +ATOM 37 CA ALA B 9 21.457 -10.592 -8.667 0.016 +ATOM 38 CB ALA B 9 21.442 -11.277 -8.932 0.037 +ATOM 39 CA ALA B 10 24.529 -9.554 -10.595 0.000 +ATOM 40 CB ALA B 10 24.512 -9.170 -11.253 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1527.15 ENERGY -3.05588E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.306 0.407 0.402 0.039 +ATOM 3 CA ALA A 2 3.986 -3.821 0.000 0.002 +ATOM 4 CB ALA A 2 3.520 -4.131 0.431 0.085 +ATOM 5 CA ALA A 3 3.382 -3.986 -3.786 0.014 +ATOM 6 CB ALA A 3 3.220 -3.406 -4.238 0.077 +ATOM 7 CA ALA A 4 7.014 -4.868 -4.326 0.016 +ATOM 8 CB ALA A 4 7.723 -4.556 -4.369 0.043 +ATOM 9 CA ALA A 5 6.762 -7.566 -1.693 0.011 +ATOM 10 CB ALA A 5 6.288 -7.309 -1.165 0.073 +ATOM 11 CA ALA A 6 3.854 -9.174 -3.509 0.016 +ATOM 12 CB ALA A 6 3.180 -8.943 -3.740 0.021 +ATOM 13 CA ALA A 7 5.751 -8.593 -6.704 0.006 +ATOM 14 CB ALA A 7 6.148 -7.981 -6.862 0.017 +ATOM 15 CA ALA A 8 8.453 -10.891 -5.321 0.022 +ATOM 16 CB ALA A 8 8.924 -10.830 -4.752 0.062 +ATOM 17 CA ALA A 9 6.348 -14.045 -5.472 0.006 +ATOM 18 CB ALA A 9 5.699 -13.865 -5.627 0.083 +ATOM 19 CA ALA A 10 8.403 -15.390 -8.364 0.033 +ATOM 20 CB ALA A 10 8.732 -15.290 -9.026 0.039 +TER +ATOM 21 CA ALA B 1 12.142 -10.622 -8.618 0.006 +ATOM 22 CB ALA B 1 11.857 -9.999 -8.748 0.032 +ATOM 23 CA ALA B 2 14.635 -9.724 -5.890 0.007 +ATOM 24 CB ALA B 2 15.015 -10.329 -5.910 0.051 +ATOM 25 CA ALA B 3 15.612 -6.836 -8.073 0.029 +ATOM 26 CB ALA B 3 16.202 -7.072 -8.390 0.035 +ATOM 27 CA ALA B 4 12.229 -5.224 -7.621 0.021 +ATOM 28 CB ALA B 4 11.615 -5.536 -7.682 0.037 +ATOM 29 CA ALA B 5 12.417 -5.271 -3.869 0.064 +ATOM 30 CB ALA B 5 12.115 -5.916 -4.054 0.140 +ATOM 31 CA ALA B 6 15.941 -3.936 -3.305 0.017 +ATOM 32 CB ALA B 6 15.776 -3.433 -2.846 0.040 +ATOM 33 CA ALA B 7 18.466 -6.767 -3.875 0.041 +ATOM 34 CB ALA B 7 17.893 -7.145 -4.209 0.040 +ATOM 35 CA ALA B 8 20.850 -6.778 -6.774 0.009 +ATOM 36 CB ALA B 8 21.602 -6.655 -6.725 0.080 +ATOM 37 CA ALA B 9 20.975 -9.028 -9.773 0.023 +ATOM 38 CB ALA B 9 20.310 -8.834 -10.047 0.129 +ATOM 39 CA ALA B 10 24.248 -7.355 -10.855 0.000 +ATOM 40 CB ALA B 10 24.511 -7.299 -11.576 0.128 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1537.15 ENERGY -2.50321E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.136 0.404 0.578 0.098 +ATOM 3 CA ALA A 2 4.029 -3.734 0.000 0.004 +ATOM 4 CB ALA A 2 3.596 -4.354 0.035 0.034 +ATOM 5 CA ALA A 3 2.844 -3.875 -3.614 0.007 +ATOM 6 CB ALA A 3 2.663 -3.150 -3.736 0.024 +ATOM 7 CA ALA A 4 6.292 -4.793 -4.820 0.009 +ATOM 8 CB ALA A 4 7.022 -4.755 -4.751 0.012 +ATOM 9 CA ALA A 5 6.032 -8.074 -2.845 0.009 +ATOM 10 CB ALA A 5 6.052 -8.263 -2.127 0.016 +ATOM 11 CA ALA A 6 3.541 -9.538 -5.326 0.028 +ATOM 12 CB ALA A 6 2.858 -9.268 -5.493 0.033 +ATOM 13 CA ALA A 7 6.092 -8.714 -8.028 0.006 +ATOM 14 CB ALA A 7 6.152 -7.983 -7.794 0.064 +ATOM 15 CA ALA A 8 8.702 -10.615 -6.012 0.010 +ATOM 16 CB ALA A 8 8.335 -10.410 -5.406 0.010 +ATOM 17 CA ALA A 9 6.792 -13.646 -7.333 0.009 +ATOM 18 CB ALA A 9 6.347 -13.604 -6.715 0.011 +ATOM 19 CA ALA A 10 7.478 -12.576 -10.904 0.017 +ATOM 20 CB ALA A 10 7.262 -12.270 -11.540 0.193 +TER +ATOM 21 CA ALA B 1 12.458 -10.557 -10.810 0.057 +ATOM 22 CB ALA B 1 12.367 -9.880 -11.189 0.033 +ATOM 23 CA ALA B 2 14.357 -9.467 -7.702 0.029 +ATOM 24 CB ALA B 2 15.085 -9.657 -7.548 0.087 +ATOM 25 CA ALA B 3 15.144 -6.123 -9.351 0.013 +ATOM 26 CB ALA B 3 15.088 -5.940 -10.013 0.095 +ATOM 27 CA ALA B 4 11.637 -4.917 -8.771 0.014 +ATOM 28 CB ALA B 4 10.889 -4.868 -8.886 0.131 +ATOM 29 CA ALA B 5 11.779 -6.430 -5.303 0.000 +ATOM 30 CB ALA B 5 11.465 -7.115 -5.154 0.007 +ATOM 31 CA ALA B 6 14.697 -4.928 -3.323 0.022 +ATOM 32 CB ALA B 6 13.977 -4.802 -2.983 0.022 +ATOM 33 CA ALA B 7 17.801 -7.101 -3.880 0.010 +ATOM 34 CB ALA B 7 17.551 -7.805 -4.015 0.136 +ATOM 35 CA ALA B 8 20.433 -5.684 -6.227 0.086 +ATOM 36 CB ALA B 8 21.164 -5.468 -6.304 0.017 +ATOM 37 CA ALA B 9 21.024 -5.805 -9.995 0.113 +ATOM 38 CB ALA B 9 20.389 -5.459 -10.102 0.006 +ATOM 39 CA ALA B 10 24.580 -4.930 -10.830 0.000 +ATOM 40 CB ALA B 10 24.814 -4.378 -11.263 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1547.15 ENERGY -2.30026E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.321 0.439 0.309 0.074 +ATOM 3 CA ALA A 2 3.835 -3.784 0.000 0.010 +ATOM 4 CB ALA A 2 3.376 -3.873 0.542 0.028 +ATOM 5 CA ALA A 3 2.869 -3.863 -3.707 0.014 +ATOM 6 CB ALA A 3 2.851 -3.584 -4.337 0.049 +ATOM 7 CA ALA A 4 6.364 -4.867 -4.630 0.017 +ATOM 8 CB ALA A 4 7.119 -4.758 -4.594 0.014 +ATOM 9 CA ALA A 5 5.759 -8.402 -3.309 0.012 +ATOM 10 CB ALA A 5 5.325 -8.307 -2.715 0.092 +ATOM 11 CA ALA A 6 3.686 -9.306 -6.340 0.013 +ATOM 12 CB ALA A 6 2.975 -9.068 -6.148 0.039 +ATOM 13 CA ALA A 7 6.443 -7.993 -8.643 0.008 +ATOM 14 CB ALA A 7 6.303 -7.440 -8.144 0.023 +ATOM 15 CA ALA A 8 8.808 -10.157 -6.655 0.002 +ATOM 16 CB ALA A 8 8.945 -10.099 -5.965 0.017 +ATOM 17 CA ALA A 9 6.802 -13.095 -8.002 0.005 +ATOM 18 CB ALA A 9 6.212 -13.513 -7.821 0.046 +ATOM 19 CA ALA A 10 6.242 -11.607 -11.452 0.027 +ATOM 20 CB ALA A 10 5.757 -11.019 -11.486 0.017 +TER +ATOM 21 CA ALA B 1 12.098 -9.809 -12.641 0.018 +ATOM 22 CB ALA B 1 11.331 -9.878 -12.632 0.105 +ATOM 23 CA ALA B 2 14.450 -9.208 -9.698 0.019 +ATOM 24 CB ALA B 2 14.820 -9.748 -9.506 0.050 +ATOM 25 CA ALA B 3 14.765 -5.514 -10.291 0.029 +ATOM 26 CB ALA B 3 14.736 -5.173 -10.904 0.050 +ATOM 27 CA ALA B 4 11.124 -5.066 -9.311 0.007 +ATOM 28 CB ALA B 4 10.435 -5.393 -9.483 0.095 +ATOM 29 CA ALA B 5 11.807 -6.501 -5.854 0.003 +ATOM 30 CB ALA B 5 12.186 -6.958 -6.332 0.062 +ATOM 31 CA ALA B 6 13.942 -5.235 -3.061 0.015 +ATOM 32 CB ALA B 6 13.661 -5.254 -2.368 0.171 +ATOM 33 CA ALA B 7 17.063 -6.685 -4.623 0.010 +ATOM 34 CB ALA B 7 16.901 -7.158 -5.183 0.039 +ATOM 35 CA ALA B 8 20.421 -5.216 -5.704 0.017 +ATOM 36 CB ALA B 8 20.932 -5.564 -5.244 0.049 +ATOM 37 CA ALA B 9 21.944 -4.353 -9.058 0.039 +ATOM 38 CB ALA B 9 21.231 -4.260 -9.040 0.245 +ATOM 39 CA ALA B 10 25.046 -2.471 -7.976 0.000 +ATOM 40 CB ALA B 10 25.080 -1.745 -8.086 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1557.15 ENERGY -2.86147E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.328 0.535 0.147 0.046 +ATOM 3 CA ALA A 2 3.876 -3.786 0.000 0.019 +ATOM 4 CB ALA A 2 3.417 -4.290 0.236 0.108 +ATOM 5 CA ALA A 3 3.621 -3.810 -3.790 0.008 +ATOM 6 CB ALA A 3 3.664 -3.402 -4.445 0.069 +ATOM 7 CA ALA A 4 7.353 -4.239 -3.875 0.013 +ATOM 8 CB ALA A 4 7.999 -4.178 -3.518 0.021 +ATOM 9 CA ALA A 5 6.822 -8.022 -3.670 0.005 +ATOM 10 CB ALA A 5 6.689 -8.395 -3.067 0.024 +ATOM 11 CA ALA A 6 3.873 -7.668 -6.017 0.025 +ATOM 12 CB ALA A 6 3.333 -7.457 -5.569 0.027 +ATOM 13 CA ALA A 7 6.143 -6.265 -8.690 0.017 +ATOM 14 CB ALA A 7 6.315 -5.502 -8.656 0.032 +ATOM 15 CA ALA A 8 8.909 -8.659 -7.594 0.032 +ATOM 16 CB ALA A 8 9.105 -8.737 -6.959 0.022 +ATOM 17 CA ALA A 9 6.671 -11.487 -8.839 0.014 +ATOM 18 CB ALA A 9 5.974 -11.497 -8.853 0.072 +ATOM 19 CA ALA A 10 6.888 -10.410 -12.432 0.034 +ATOM 20 CB ALA A 10 6.918 -9.706 -12.780 0.009 +TER +ATOM 21 CA ALA B 1 12.015 -7.841 -13.547 0.012 +ATOM 22 CB ALA B 1 11.815 -7.129 -13.624 0.019 +ATOM 23 CA ALA B 2 14.389 -7.828 -10.621 0.051 +ATOM 24 CB ALA B 2 15.089 -8.229 -10.625 0.087 +ATOM 25 CA ALA B 3 14.671 -4.100 -11.199 0.031 +ATOM 26 CB ALA B 3 14.348 -3.749 -11.750 0.045 +ATOM 27 CA ALA B 4 11.957 -3.374 -8.754 0.027 +ATOM 28 CB ALA B 4 11.298 -3.242 -8.966 0.059 +ATOM 29 CA ALA B 5 12.782 -6.412 -6.583 0.033 +ATOM 30 CB ALA B 5 13.273 -6.964 -6.713 0.069 +ATOM 31 CA ALA B 6 14.648 -4.202 -4.154 0.035 +ATOM 32 CB ALA B 6 14.582 -4.110 -3.411 0.008 +ATOM 33 CA ALA B 7 17.895 -6.206 -4.446 0.024 +ATOM 34 CB ALA B 7 17.937 -6.810 -4.802 0.028 +ATOM 35 CA ALA B 8 20.577 -3.544 -4.180 0.071 +ATOM 36 CB ALA B 8 20.987 -3.637 -3.542 0.032 +ATOM 37 CA ALA B 9 22.857 -2.388 -6.965 0.087 +ATOM 38 CB ALA B 9 22.219 -2.112 -7.193 0.100 +ATOM 39 CA ALA B 10 25.635 -0.839 -4.919 0.000 +ATOM 40 CB ALA B 10 25.549 -0.138 -4.658 0.088 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1567.15 ENERGY -2.32515E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.130 0.611 0.240 0.011 +ATOM 3 CA ALA A 2 3.660 -3.808 0.000 0.011 +ATOM 4 CB ALA A 2 3.404 -4.511 -0.003 0.042 +ATOM 5 CA ALA A 3 3.666 -3.755 -3.846 0.015 +ATOM 6 CB ALA A 3 3.529 -3.153 -4.296 0.101 +ATOM 7 CA ALA A 4 7.338 -4.555 -3.959 0.015 +ATOM 8 CB ALA A 4 7.975 -4.137 -3.768 0.005 +ATOM 9 CA ALA A 5 6.678 -7.891 -2.215 0.009 +ATOM 10 CB ALA A 5 6.357 -7.977 -1.575 0.019 +ATOM 11 CA ALA A 6 4.153 -8.743 -4.835 0.020 +ATOM 12 CB ALA A 6 3.407 -8.634 -4.780 0.052 +ATOM 13 CA ALA A 7 6.107 -7.047 -7.548 0.002 +ATOM 14 CB ALA A 7 5.806 -6.471 -7.191 0.059 +ATOM 15 CA ALA A 8 8.704 -9.843 -7.268 0.008 +ATOM 16 CB ALA A 8 9.101 -9.733 -6.678 0.119 +ATOM 17 CA ALA A 9 5.873 -12.395 -7.312 0.041 +ATOM 18 CB ALA A 9 5.090 -12.278 -7.206 0.213 +ATOM 19 CA ALA A 10 6.248 -12.496 -11.146 0.048 +ATOM 20 CB ALA A 10 6.089 -12.182 -11.786 0.027 +TER +ATOM 21 CA ALA B 1 11.563 -9.950 -11.979 0.008 +ATOM 22 CB ALA B 1 11.221 -9.351 -11.883 0.066 +ATOM 23 CA ALA B 2 14.411 -9.168 -9.612 0.019 +ATOM 24 CB ALA B 2 15.167 -9.317 -9.703 0.055 +ATOM 25 CA ALA B 3 14.807 -5.651 -10.904 0.008 +ATOM 26 CB ALA B 3 14.638 -5.371 -11.562 0.063 +ATOM 27 CA ALA B 4 11.632 -4.757 -8.960 0.003 +ATOM 28 CB ALA B 4 11.187 -4.741 -9.601 0.073 +ATOM 29 CA ALA B 5 12.469 -7.227 -6.181 0.005 +ATOM 30 CB ALA B 5 12.820 -7.883 -6.016 0.085 +ATOM 31 CA ALA B 6 14.861 -4.813 -4.439 0.002 +ATOM 32 CB ALA B 6 14.458 -4.241 -4.123 0.026 +ATOM 33 CA ALA B 7 18.310 -5.658 -3.078 0.018 +ATOM 34 CB ALA B 7 18.236 -6.145 -3.616 0.078 +ATOM 35 CA ALA B 8 21.225 -3.322 -2.301 0.032 +ATOM 36 CB ALA B 8 21.677 -3.306 -1.673 0.013 +ATOM 37 CA ALA B 9 23.344 -1.849 -5.114 0.100 +ATOM 38 CB ALA B 9 22.640 -1.833 -5.381 0.207 +ATOM 39 CA ALA B 10 26.736 -0.331 -4.284 0.000 +ATOM 40 CB ALA B 10 26.431 -0.043 -3.687 0.106 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1577.15 ENERGY -2.57691E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.132 0.272 0.586 0.063 +ATOM 3 CA ALA A 2 3.896 -3.777 0.000 0.015 +ATOM 4 CB ALA A 2 3.448 -4.121 0.430 0.092 +ATOM 5 CA ALA A 3 3.356 -4.025 -3.767 0.007 +ATOM 6 CB ALA A 3 3.369 -3.529 -4.306 0.022 +ATOM 7 CA ALA A 4 6.954 -5.088 -4.283 0.043 +ATOM 8 CB ALA A 4 7.376 -4.591 -4.638 0.033 +ATOM 9 CA ALA A 5 6.574 -7.632 -1.414 0.011 +ATOM 10 CB ALA A 5 6.386 -7.516 -0.745 0.042 +ATOM 11 CA ALA A 6 3.574 -9.118 -3.226 0.033 +ATOM 12 CB ALA A 6 2.957 -8.688 -3.359 0.080 +ATOM 13 CA ALA A 7 5.764 -9.691 -6.258 0.013 +ATOM 14 CB ALA A 7 6.217 -9.137 -6.448 0.015 +ATOM 15 CA ALA A 8 8.089 -11.809 -4.117 0.073 +ATOM 16 CB ALA A 8 8.091 -11.237 -3.525 0.192 +ATOM 17 CA ALA A 9 5.300 -14.215 -3.288 0.046 +ATOM 18 CB ALA A 9 4.626 -14.082 -3.214 0.105 +ATOM 19 CA ALA A 10 5.162 -15.498 -6.871 0.005 +ATOM 20 CB ALA A 10 4.918 -14.928 -7.126 0.063 +TER +ATOM 21 CA ALA B 1 11.985 -13.487 -8.733 0.002 +ATOM 22 CB ALA B 1 11.506 -12.894 -8.538 0.042 +ATOM 23 CA ALA B 2 14.804 -11.854 -6.767 0.020 +ATOM 24 CB ALA B 2 15.547 -11.669 -6.880 0.048 +ATOM 25 CA ALA B 3 14.724 -8.839 -9.102 0.012 +ATOM 26 CB ALA B 3 14.835 -9.124 -9.788 0.023 +ATOM 27 CA ALA B 4 11.248 -7.967 -7.815 0.022 +ATOM 28 CB ALA B 4 10.679 -8.224 -8.201 0.068 +ATOM 29 CA ALA B 5 12.610 -8.060 -4.252 0.017 +ATOM 30 CB ALA B 5 12.900 -8.531 -3.796 0.064 +ATOM 31 CA ALA B 6 15.023 -5.159 -4.727 0.056 +ATOM 32 CB ALA B 6 15.073 -4.489 -4.498 0.006 +ATOM 33 CA ALA B 7 18.600 -5.195 -3.288 0.015 +ATOM 34 CB ALA B 7 18.738 -5.916 -3.517 0.041 +ATOM 35 CA ALA B 8 21.164 -2.541 -2.388 0.020 +ATOM 36 CB ALA B 8 21.289 -2.477 -1.681 0.098 +ATOM 37 CA ALA B 9 23.875 -0.874 -4.463 0.068 +ATOM 38 CB ALA B 9 23.630 -0.299 -4.126 0.141 +ATOM 39 CA ALA B 10 27.464 -1.784 -3.640 0.000 +ATOM 40 CB ALA B 10 27.740 -1.740 -2.873 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1581.03 ENERGY -2.42390E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.467 0.294 0.210 0.017 +ATOM 3 CA ALA A 2 3.716 -3.787 0.000 0.030 +ATOM 4 CB ALA A 2 3.201 -4.310 0.246 0.034 +ATOM 5 CA ALA A 3 2.925 -3.850 -3.759 0.018 +ATOM 6 CB ALA A 3 2.571 -3.195 -3.971 0.004 +ATOM 7 CA ALA A 4 6.401 -5.056 -4.318 0.027 +ATOM 8 CB ALA A 4 6.990 -4.668 -4.154 0.021 +ATOM 9 CA ALA A 5 6.156 -7.283 -1.306 0.023 +ATOM 10 CB ALA A 5 6.291 -7.094 -0.562 0.042 +ATOM 11 CA ALA A 6 3.051 -8.759 -2.891 0.008 +ATOM 12 CB ALA A 6 2.554 -8.693 -3.445 0.067 +ATOM 13 CA ALA A 7 5.257 -10.093 -5.665 0.021 +ATOM 14 CB ALA A 7 5.690 -9.830 -6.212 0.036 +ATOM 15 CA ALA A 8 7.409 -11.562 -2.983 0.019 +ATOM 16 CB ALA A 8 8.005 -11.237 -2.719 0.024 +ATOM 17 CA ALA A 9 4.648 -14.028 -1.972 0.046 +ATOM 18 CB ALA A 9 4.190 -13.942 -1.344 0.066 +ATOM 19 CA ALA A 10 4.282 -15.203 -5.578 0.014 +ATOM 20 CB ALA A 10 4.054 -14.853 -6.144 0.066 +TER +ATOM 21 CA ALA B 1 11.540 -13.588 -7.773 0.033 +ATOM 22 CB ALA B 1 11.051 -13.170 -8.072 0.007 +ATOM 23 CA ALA B 2 14.463 -12.143 -5.888 0.039 +ATOM 24 CB ALA B 2 15.016 -12.497 -5.619 0.131 +ATOM 25 CA ALA B 3 14.631 -9.224 -8.359 0.007 +ATOM 26 CB ALA B 3 14.709 -9.425 -9.033 0.142 +ATOM 27 CA ALA B 4 11.184 -8.213 -7.113 0.047 +ATOM 28 CB ALA B 4 10.540 -8.534 -6.865 0.050 +ATOM 29 CA ALA B 5 12.523 -7.744 -3.575 0.036 +ATOM 30 CB ALA B 5 12.930 -8.121 -3.097 0.009 +ATOM 31 CA ALA B 6 14.947 -4.982 -4.642 0.057 +ATOM 32 CB ALA B 6 14.473 -4.384 -4.593 0.034 +ATOM 33 CA ALA B 7 18.624 -5.185 -3.813 0.006 +ATOM 34 CB ALA B 7 18.885 -5.721 -4.226 0.024 +ATOM 35 CA ALA B 8 20.349 -1.912 -2.904 0.038 +ATOM 36 CB ALA B 8 20.551 -1.753 -2.164 0.049 +ATOM 37 CA ALA B 9 23.773 -0.551 -4.105 0.013 +ATOM 38 CB ALA B 9 23.832 0.189 -4.088 0.012 +ATOM 39 CA ALA B 10 27.321 -1.343 -2.876 0.000 +ATOM 40 CB ALA B 10 27.684 -1.363 -2.198 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1591.03 ENERGY -8.78346E+00 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.342 0.453 0.333 0.092 +ATOM 3 CA ALA A 2 4.002 -3.752 0.000 0.005 +ATOM 4 CB ALA A 2 3.504 -4.290 0.102 0.033 +ATOM 5 CA ALA A 3 3.457 -3.698 -3.738 0.027 +ATOM 6 CB ALA A 3 3.348 -2.986 -3.854 0.027 +ATOM 7 CA ALA A 4 6.931 -4.962 -4.481 0.037 +ATOM 8 CB ALA A 4 7.580 -4.577 -4.349 0.006 +ATOM 9 CA ALA A 5 6.669 -7.550 -1.680 0.015 +ATOM 10 CB ALA A 5 6.412 -7.337 -1.064 0.031 +ATOM 11 CA ALA A 6 3.635 -8.876 -3.557 0.007 +ATOM 12 CB ALA A 6 3.305 -8.152 -3.624 0.069 +ATOM 13 CA ALA A 7 5.753 -9.822 -6.605 0.011 +ATOM 14 CB ALA A 7 6.132 -9.428 -7.082 0.017 +ATOM 15 CA ALA A 8 7.273 -12.873 -4.760 0.020 +ATOM 16 CB ALA A 8 7.654 -13.234 -4.216 0.036 +ATOM 17 CA ALA A 9 3.804 -14.543 -4.887 0.063 +ATOM 18 CB ALA A 9 3.191 -14.215 -5.021 0.070 +ATOM 19 CA ALA A 10 4.641 -16.623 -8.047 0.013 +ATOM 20 CB ALA A 10 5.010 -16.235 -8.615 0.148 +TER +ATOM 21 CA ALA B 1 12.227 -14.187 -8.810 0.037 +ATOM 22 CB ALA B 1 11.885 -13.657 -9.313 0.026 +ATOM 23 CA ALA B 2 14.996 -12.274 -7.048 0.016 +ATOM 24 CB ALA B 2 15.582 -12.228 -6.596 0.025 +ATOM 25 CA ALA B 3 14.103 -9.545 -9.576 0.025 +ATOM 26 CB ALA B 3 13.953 -10.005 -10.085 0.021 +ATOM 27 CA ALA B 4 11.353 -8.764 -7.111 0.020 +ATOM 28 CB ALA B 4 10.947 -9.333 -6.786 0.026 +ATOM 29 CA ALA B 5 13.604 -8.801 -4.096 0.009 +ATOM 30 CB ALA B 5 14.221 -9.055 -3.873 0.071 +ATOM 31 CA ALA B 6 15.573 -5.638 -5.164 0.022 +ATOM 32 CB ALA B 6 15.180 -5.037 -4.823 0.016 +ATOM 33 CA ALA B 7 19.106 -4.245 -5.486 0.030 +ATOM 34 CB ALA B 7 19.478 -3.731 -5.833 0.064 +ATOM 35 CA ALA B 8 21.153 -2.650 -2.692 0.002 +ATOM 36 CB ALA B 8 21.125 -3.116 -2.056 0.104 +ATOM 37 CA ALA B 9 23.822 -0.481 -4.218 0.024 +ATOM 38 CB ALA B 9 23.825 0.193 -4.501 0.023 +ATOM 39 CA ALA B 10 27.496 -0.786 -3.259 0.000 +ATOM 40 CB ALA B 10 27.683 -1.036 -2.511 0.038 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1596.58 ENERGY -1.57977E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.348 0.101 0.448 0.036 +ATOM 3 CA ALA A 2 4.039 -3.772 0.000 0.004 +ATOM 4 CB ALA A 2 3.571 -4.165 0.395 0.027 +ATOM 5 CA ALA A 3 3.352 -4.087 -3.721 0.011 +ATOM 6 CB ALA A 3 2.994 -3.579 -4.140 0.084 +ATOM 7 CA ALA A 4 6.992 -4.984 -4.237 0.013 +ATOM 8 CB ALA A 4 7.589 -4.692 -4.012 0.077 +ATOM 9 CA ALA A 5 6.473 -7.865 -1.808 0.013 +ATOM 10 CB ALA A 5 6.254 -7.618 -1.114 0.006 +ATOM 11 CA ALA A 6 3.368 -8.948 -3.670 0.010 +ATOM 12 CB ALA A 6 2.792 -9.198 -4.037 0.001 +ATOM 13 CA ALA A 7 5.503 -9.225 -6.772 0.056 +ATOM 14 CB ALA A 7 5.897 -8.670 -6.818 0.043 +ATOM 15 CA ALA A 8 6.502 -12.792 -5.633 0.037 +ATOM 16 CB ALA A 8 6.632 -12.407 -4.998 0.138 +ATOM 17 CA ALA A 9 3.206 -14.314 -6.766 0.025 +ATOM 18 CB ALA A 9 2.525 -14.142 -6.843 0.056 +ATOM 19 CA ALA A 10 4.832 -16.597 -9.367 0.032 +ATOM 20 CB ALA A 10 4.930 -16.262 -10.020 0.025 +TER +ATOM 21 CA ALA B 1 11.683 -14.647 -9.088 0.002 +ATOM 22 CB ALA B 1 11.651 -13.930 -9.344 0.010 +ATOM 23 CA ALA B 2 14.903 -12.830 -8.145 0.040 +ATOM 24 CB ALA B 2 15.519 -13.136 -8.263 0.042 +ATOM 25 CA ALA B 3 13.984 -9.516 -9.764 0.043 +ATOM 26 CB ALA B 3 13.660 -9.423 -10.404 0.016 +ATOM 27 CA ALA B 4 11.454 -8.518 -7.102 0.005 +ATOM 28 CB ALA B 4 10.777 -8.769 -6.829 0.075 +ATOM 29 CA ALA B 5 14.092 -9.173 -4.394 0.003 +ATOM 30 CB ALA B 5 14.279 -9.719 -4.753 0.006 +ATOM 31 CA ALA B 6 14.970 -5.484 -4.877 0.009 +ATOM 32 CB ALA B 6 14.493 -5.014 -4.371 0.084 +ATOM 33 CA ALA B 7 18.315 -3.865 -5.724 0.021 +ATOM 34 CB ALA B 7 17.982 -3.767 -6.377 0.035 +ATOM 35 CA ALA B 8 21.176 -2.584 -3.482 0.013 +ATOM 36 CB ALA B 8 21.713 -3.044 -3.168 0.040 +ATOM 37 CA ALA B 9 24.192 -0.288 -4.059 0.089 +ATOM 38 CB ALA B 9 23.732 0.312 -3.927 0.057 +ATOM 39 CA ALA B 10 27.517 -0.404 -2.334 0.000 +ATOM 40 CB ALA B 10 27.609 -0.629 -1.696 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1606.58 ENERGY -1.77589E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.232 0.143 0.553 0.045 +ATOM 3 CA ALA A 2 3.894 -3.814 0.000 0.017 +ATOM 4 CB ALA A 2 3.462 -4.316 0.274 0.031 +ATOM 5 CA ALA A 3 3.331 -4.115 -3.727 0.006 +ATOM 6 CB ALA A 3 2.997 -3.529 -3.850 0.041 +ATOM 7 CA ALA A 4 6.753 -5.692 -4.276 0.021 +ATOM 8 CB ALA A 4 7.434 -5.585 -3.934 0.066 +ATOM 9 CA ALA A 5 5.892 -8.493 -1.840 0.003 +ATOM 10 CB ALA A 5 5.583 -8.659 -1.192 0.013 +ATOM 11 CA ALA A 6 2.569 -9.022 -3.561 0.003 +ATOM 12 CB ALA A 6 1.944 -8.744 -3.199 0.064 +ATOM 13 CA ALA A 7 4.079 -8.340 -6.973 0.032 +ATOM 14 CB ALA A 7 4.288 -7.682 -7.290 0.019 +ATOM 15 CA ALA A 8 6.050 -11.580 -6.777 0.043 +ATOM 16 CB ALA A 8 5.894 -11.835 -6.062 0.133 +ATOM 17 CA ALA A 9 3.175 -13.324 -8.595 0.005 +ATOM 18 CB ALA A 9 2.591 -12.985 -8.763 0.046 +ATOM 19 CA ALA A 10 5.458 -15.570 -10.641 0.013 +ATOM 20 CB ALA A 10 5.640 -15.518 -11.348 0.048 +TER +ATOM 21 CA ALA B 1 10.736 -14.600 -9.050 0.062 +ATOM 22 CB ALA B 1 10.522 -13.930 -8.738 0.031 +ATOM 23 CA ALA B 2 14.239 -13.068 -9.208 0.021 +ATOM 24 CB ALA B 2 14.635 -13.464 -9.677 0.026 +ATOM 25 CA ALA B 3 12.902 -9.868 -10.725 0.017 +ATOM 26 CB ALA B 3 12.512 -9.430 -11.112 0.034 +ATOM 27 CA ALA B 4 11.141 -8.958 -7.430 0.005 +ATOM 28 CB ALA B 4 10.513 -9.322 -7.261 0.128 +ATOM 29 CA ALA B 5 14.287 -8.496 -5.109 0.010 +ATOM 30 CB ALA B 5 14.864 -8.821 -5.372 0.035 +ATOM 31 CA ALA B 6 15.328 -5.028 -3.813 0.008 +ATOM 32 CB ALA B 6 15.760 -5.346 -3.328 0.012 +ATOM 33 CA ALA B 7 17.765 -2.544 -5.302 0.024 +ATOM 34 CB ALA B 7 17.417 -1.966 -5.010 0.055 +ATOM 35 CA ALA B 8 21.307 -2.319 -3.876 0.029 +ATOM 36 CB ALA B 8 21.516 -2.964 -3.550 0.107 +ATOM 37 CA ALA B 9 23.991 0.313 -4.677 0.082 +ATOM 38 CB ALA B 9 23.689 0.986 -4.456 0.023 +ATOM 39 CA ALA B 10 25.919 -0.717 -1.495 0.000 +ATOM 40 CB ALA B 10 25.505 -0.760 -0.898 0.072 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1612.71 ENERGY -1.36833E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.297 0.373 0.395 0.062 +ATOM 3 CA ALA A 2 3.961 -3.836 0.000 0.024 +ATOM 4 CB ALA A 2 3.947 -4.468 0.374 0.054 +ATOM 5 CA ALA A 3 3.329 -3.819 -3.772 0.003 +ATOM 6 CB ALA A 3 3.334 -3.202 -4.223 0.041 +ATOM 7 CA ALA A 4 6.582 -5.761 -4.414 0.002 +ATOM 8 CB ALA A 4 7.236 -5.586 -4.760 0.042 +ATOM 9 CA ALA A 5 5.256 -8.686 -2.394 0.051 +ATOM 10 CB ALA A 5 5.701 -8.329 -1.826 0.071 +ATOM 11 CA ALA A 6 1.940 -8.610 -4.171 0.035 +ATOM 12 CB ALA A 6 1.295 -8.237 -4.245 0.033 +ATOM 13 CA ALA A 7 3.443 -7.817 -7.532 0.014 +ATOM 14 CB ALA A 7 3.704 -7.193 -7.789 0.016 +ATOM 15 CA ALA A 8 5.907 -10.709 -7.365 0.035 +ATOM 16 CB ALA A 8 6.316 -10.651 -6.675 0.016 +ATOM 17 CA ALA A 9 3.248 -12.926 -9.042 0.025 +ATOM 18 CB ALA A 9 2.631 -12.691 -9.450 0.026 +ATOM 19 CA ALA A 10 5.975 -14.727 -10.992 0.023 +ATOM 20 CB ALA A 10 6.502 -14.234 -11.097 0.021 +TER +ATOM 21 CA ALA B 1 9.968 -14.103 -8.617 0.036 +ATOM 22 CB ALA B 1 9.438 -13.586 -8.541 0.021 +ATOM 23 CA ALA B 2 13.423 -13.127 -9.586 0.018 +ATOM 24 CB ALA B 2 13.921 -13.393 -10.051 0.103 +ATOM 25 CA ALA B 3 12.227 -9.720 -10.737 0.029 +ATOM 26 CB ALA B 3 11.816 -10.101 -11.262 0.026 +ATOM 27 CA ALA B 4 11.316 -8.589 -7.234 0.023 +ATOM 28 CB ALA B 4 10.991 -9.053 -6.824 0.088 +ATOM 29 CA ALA B 5 15.032 -8.039 -6.502 0.063 +ATOM 30 CB ALA B 5 15.107 -7.791 -7.272 0.088 +ATOM 31 CA ALA B 6 15.042 -4.907 -4.366 0.042 +ATOM 32 CB ALA B 6 15.341 -5.123 -3.602 0.047 +ATOM 33 CA ALA B 7 17.577 -2.167 -4.935 0.012 +ATOM 34 CB ALA B 7 17.161 -1.576 -5.059 0.015 +ATOM 35 CA ALA B 8 20.973 -1.454 -3.368 0.045 +ATOM 36 CB ALA B 8 21.261 -2.062 -3.697 0.043 +ATOM 37 CA ALA B 9 23.702 0.691 -4.921 0.010 +ATOM 38 CB ALA B 9 23.331 1.326 -5.093 0.022 +ATOM 39 CA ALA B 10 25.983 -0.501 -2.128 0.000 +ATOM 40 CB ALA B 10 25.729 -0.201 -1.554 0.124 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1621.73 ENERGY -1.84848E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.527 0.292 0.076 0.029 +ATOM 3 CA ALA A 2 4.095 -3.750 0.000 0.025 +ATOM 4 CB ALA A 2 4.045 -4.476 0.058 0.063 +ATOM 5 CA ALA A 3 2.208 -4.213 -3.229 0.013 +ATOM 6 CB ALA A 3 1.729 -3.992 -3.800 0.036 +ATOM 7 CA ALA A 4 5.413 -5.969 -4.008 0.019 +ATOM 8 CB ALA A 4 5.898 -5.415 -3.863 0.039 +ATOM 9 CA ALA A 5 4.031 -8.806 -1.864 0.001 +ATOM 10 CB ALA A 5 4.379 -8.846 -1.188 0.071 +ATOM 11 CA ALA A 6 0.827 -8.482 -3.863 0.012 +ATOM 12 CB ALA A 6 0.486 -8.047 -4.425 0.083 +ATOM 13 CA ALA A 7 2.858 -8.964 -7.071 0.005 +ATOM 14 CB ALA A 7 3.201 -8.376 -7.462 0.023 +ATOM 15 CA ALA A 8 5.185 -11.358 -5.245 0.019 +ATOM 16 CB ALA A 8 5.669 -11.029 -4.763 0.014 +ATOM 17 CA ALA A 9 2.818 -14.212 -5.937 0.004 +ATOM 18 CB ALA A 9 2.191 -14.375 -6.314 0.008 +ATOM 19 CA ALA A 10 5.402 -15.982 -8.001 0.005 +ATOM 20 CB ALA A 10 6.004 -15.818 -8.374 0.080 +TER +ATOM 21 CA ALA B 1 8.972 -16.168 -5.069 0.018 +ATOM 22 CB ALA B 1 8.630 -15.471 -5.161 0.055 +ATOM 23 CA ALA B 2 12.209 -14.978 -6.570 0.039 +ATOM 24 CB ALA B 2 12.437 -15.655 -6.799 0.023 +ATOM 25 CA ALA B 3 10.581 -12.066 -8.347 0.012 +ATOM 26 CB ALA B 3 9.993 -12.372 -8.774 0.035 +ATOM 27 CA ALA B 4 10.711 -9.981 -5.222 0.006 +ATOM 28 CB ALA B 4 10.461 -9.861 -4.510 0.088 +ATOM 29 CA ALA B 5 14.201 -8.826 -6.152 0.067 +ATOM 30 CB ALA B 5 14.283 -8.832 -6.892 0.083 +ATOM 31 CA ALA B 6 14.360 -5.297 -4.743 0.062 +ATOM 32 CB ALA B 6 14.177 -5.129 -4.046 0.060 +ATOM 33 CA ALA B 7 17.019 -2.689 -5.437 0.016 +ATOM 34 CB ALA B 7 17.004 -1.973 -5.198 0.053 +ATOM 35 CA ALA B 8 20.566 -2.106 -4.077 0.007 +ATOM 36 CB ALA B 8 20.848 -2.793 -3.932 0.053 +ATOM 37 CA ALA B 9 22.385 1.130 -4.876 0.014 +ATOM 38 CB ALA B 9 22.109 1.764 -4.433 0.159 +ATOM 39 CA ALA B 10 25.711 -0.805 -4.807 0.000 +ATOM 40 CB ALA B 10 26.165 -0.702 -4.231 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1631.73 ENERGY -8.98778E+00 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.522 -0.087 -0.100 0.073 +ATOM 3 CA ALA A 2 4.003 -3.767 0.000 0.005 +ATOM 4 CB ALA A 2 3.515 -4.356 0.221 0.094 +ATOM 5 CA ALA A 3 2.617 -4.131 -3.581 0.004 +ATOM 6 CB ALA A 3 2.129 -3.828 -4.066 0.030 +ATOM 7 CA ALA A 4 5.245 -6.404 -5.033 0.008 +ATOM 8 CB ALA A 4 5.946 -6.289 -5.262 0.037 +ATOM 9 CA ALA A 5 4.193 -9.228 -2.757 0.018 +ATOM 10 CB ALA A 5 3.941 -9.145 -2.095 0.002 +ATOM 11 CA ALA A 6 1.116 -9.901 -4.926 0.064 +ATOM 12 CB ALA A 6 0.884 -9.266 -5.193 0.188 +ATOM 13 CA ALA A 7 3.369 -9.716 -7.979 0.013 +ATOM 14 CB ALA A 7 3.764 -9.092 -7.862 0.037 +ATOM 15 CA ALA A 8 5.821 -11.987 -6.123 0.003 +ATOM 16 CB ALA A 8 6.223 -11.447 -5.791 0.001 +ATOM 17 CA ALA A 9 3.135 -14.600 -5.605 0.001 +ATOM 18 CB ALA A 9 2.540 -14.166 -5.652 0.033 +ATOM 19 CA ALA A 10 4.953 -17.266 -7.587 0.010 +ATOM 20 CB ALA A 10 5.365 -17.085 -8.126 0.050 +TER +ATOM 21 CA ALA B 1 9.093 -17.334 -3.826 0.025 +ATOM 22 CB ALA B 1 8.959 -16.607 -3.638 0.009 +ATOM 23 CA ALA B 2 12.184 -16.215 -5.686 0.008 +ATOM 24 CB ALA B 2 12.529 -16.729 -6.154 0.033 +ATOM 25 CA ALA B 3 10.145 -13.700 -7.659 0.012 +ATOM 26 CB ALA B 3 9.686 -14.130 -8.152 0.068 +ATOM 27 CA ALA B 4 10.676 -10.997 -5.129 0.019 +ATOM 28 CB ALA B 4 10.570 -11.227 -4.349 0.017 +ATOM 29 CA ALA B 5 13.221 -9.036 -7.258 0.003 +ATOM 30 CB ALA B 5 13.242 -8.697 -7.985 0.044 +ATOM 31 CA ALA B 6 14.637 -5.850 -5.674 0.020 +ATOM 32 CB ALA B 6 14.667 -5.871 -4.897 0.018 +ATOM 33 CA ALA B 7 17.328 -3.407 -6.818 0.014 +ATOM 34 CB ALA B 7 17.245 -2.647 -7.181 0.078 +ATOM 35 CA ALA B 8 20.807 -2.710 -5.529 0.041 +ATOM 36 CB ALA B 8 20.920 -3.254 -6.021 0.018 +ATOM 37 CA ALA B 9 23.208 0.108 -5.073 0.010 +ATOM 38 CB ALA B 9 23.003 -0.035 -4.316 0.048 +ATOM 39 CA ALA B 10 26.650 1.083 -6.280 0.000 +ATOM 40 CB ALA B 10 27.350 0.815 -6.056 0.103 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1641.44 ENERGY -1.95318E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 3.887 0.093 0.700 0.040 +ATOM 3 CA ALA A 2 3.938 -3.795 0.000 0.037 +ATOM 4 CB ALA A 2 3.403 -4.250 0.323 0.102 +ATOM 5 CA ALA A 3 2.509 -4.121 -3.522 0.020 +ATOM 6 CB ALA A 3 2.524 -3.564 -3.936 0.006 +ATOM 7 CA ALA A 4 5.514 -6.175 -4.655 0.072 +ATOM 8 CB ALA A 4 6.103 -5.856 -5.061 0.020 +ATOM 9 CA ALA A 5 4.474 -8.686 -2.039 0.041 +ATOM 10 CB ALA A 5 3.978 -8.976 -1.572 0.178 +ATOM 11 CA ALA A 6 1.461 -9.500 -4.129 0.008 +ATOM 12 CB ALA A 6 1.042 -8.880 -4.267 0.106 +ATOM 13 CA ALA A 7 3.630 -9.962 -7.227 0.022 +ATOM 14 CB ALA A 7 4.032 -9.372 -7.073 0.043 +ATOM 15 CA ALA A 8 6.060 -12.310 -5.462 0.010 +ATOM 16 CB ALA A 8 6.622 -12.029 -5.005 0.014 +ATOM 17 CA ALA A 9 3.092 -14.395 -4.220 0.013 +ATOM 18 CB ALA A 9 2.390 -14.504 -4.306 0.022 +ATOM 19 CA ALA A 10 4.786 -17.506 -5.494 0.010 +ATOM 20 CB ALA A 10 5.229 -17.158 -6.013 0.029 +TER +ATOM 21 CA ALA B 1 9.017 -17.331 -1.859 0.025 +ATOM 22 CB ALA B 1 8.659 -16.812 -2.217 0.004 +ATOM 23 CA ALA B 2 12.395 -16.841 -3.446 0.008 +ATOM 24 CB ALA B 2 12.785 -17.472 -3.512 0.025 +ATOM 25 CA ALA B 3 10.936 -14.780 -6.363 0.040 +ATOM 26 CB ALA B 3 10.151 -14.851 -6.400 0.199 +ATOM 27 CA ALA B 4 12.086 -11.563 -4.747 0.005 +ATOM 28 CB ALA B 4 12.487 -11.935 -4.248 0.100 +ATOM 29 CA ALA B 5 12.966 -8.410 -6.696 0.011 +ATOM 30 CB ALA B 5 12.511 -7.976 -7.065 0.026 +ATOM 31 CA ALA B 6 15.901 -6.452 -5.348 0.029 +ATOM 32 CB ALA B 6 16.549 -6.658 -5.208 0.086 +ATOM 33 CA ALA B 7 17.683 -3.457 -6.830 0.005 +ATOM 34 CB ALA B 7 17.634 -2.653 -6.862 0.104 +ATOM 35 CA ALA B 8 21.351 -3.149 -6.007 0.005 +ATOM 36 CB ALA B 8 21.672 -3.644 -6.481 0.034 +ATOM 37 CA ALA B 9 23.090 0.265 -5.586 0.007 +ATOM 38 CB ALA B 9 22.903 0.190 -4.953 0.154 +ATOM 39 CA ALA B 10 26.740 0.643 -6.528 0.000 +ATOM 40 CB ALA B 10 27.439 0.631 -6.813 0.009 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1651.35 ENERGY -1.75012E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.046 0.701 0.051 0.003 +ATOM 3 CA ALA A 2 4.069 -3.753 0.000 0.003 +ATOM 4 CB ALA A 2 3.420 -4.063 0.084 0.057 +ATOM 5 CA ALA A 3 3.245 -3.924 -3.744 0.012 +ATOM 6 CB ALA A 3 2.711 -3.688 -4.182 0.045 +ATOM 7 CA ALA A 4 6.661 -5.416 -4.438 0.003 +ATOM 8 CB ALA A 4 6.970 -4.798 -4.676 0.007 +ATOM 9 CA ALA A 5 5.923 -8.049 -1.809 0.016 +ATOM 10 CB ALA A 5 5.966 -8.485 -1.133 0.102 +ATOM 11 CA ALA A 6 2.432 -8.449 -3.292 0.039 +ATOM 12 CB ALA A 6 2.032 -7.819 -3.537 0.029 +ATOM 13 CA ALA A 7 3.990 -9.717 -6.518 0.010 +ATOM 14 CB ALA A 7 4.405 -9.297 -6.972 0.113 +ATOM 15 CA ALA A 8 6.539 -11.776 -4.536 0.010 +ATOM 16 CB ALA A 8 7.096 -11.549 -4.183 0.069 +ATOM 17 CA ALA A 9 3.843 -14.149 -3.333 0.014 +ATOM 18 CB ALA A 9 3.456 -13.578 -3.235 0.039 +ATOM 19 CA ALA A 10 5.985 -17.240 -4.234 0.013 +ATOM 20 CB ALA A 10 6.472 -17.164 -4.806 0.055 +TER +ATOM 21 CA ALA B 1 8.748 -16.378 -1.619 0.021 +ATOM 22 CB ALA B 1 8.417 -15.745 -1.618 0.036 +ATOM 23 CA ALA B 2 12.597 -16.549 -2.040 0.007 +ATOM 24 CB ALA B 2 12.972 -17.183 -1.969 0.033 +ATOM 25 CA ALA B 3 12.245 -15.220 -5.552 0.010 +ATOM 26 CB ALA B 3 11.589 -14.897 -5.639 0.031 +ATOM 27 CA ALA B 4 12.836 -11.578 -4.442 0.004 +ATOM 28 CB ALA B 4 13.313 -11.896 -3.880 0.089 +ATOM 29 CA ALA B 5 14.021 -8.165 -5.828 0.011 +ATOM 30 CB ALA B 5 13.541 -7.639 -5.526 0.085 +ATOM 31 CA ALA B 6 17.643 -7.164 -6.213 0.029 +ATOM 32 CB ALA B 6 18.101 -7.490 -6.651 0.006 +ATOM 33 CA ALA B 7 18.680 -3.505 -6.259 0.031 +ATOM 34 CB ALA B 7 18.709 -3.469 -5.478 0.041 +ATOM 35 CA ALA B 8 22.287 -2.209 -6.506 0.007 +ATOM 36 CB ALA B 8 22.969 -2.449 -6.798 0.015 +ATOM 37 CA ALA B 9 23.825 1.155 -7.442 0.074 +ATOM 38 CB ALA B 9 23.597 1.861 -7.568 0.101 +ATOM 39 CA ALA B 10 27.265 -0.025 -6.339 0.000 +ATOM 40 CB ALA B 10 27.820 0.444 -6.146 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1660.24 ENERGY -1.91769E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.280 0.414 0.362 0.065 +ATOM 3 CA ALA A 2 3.614 -3.842 0.000 0.007 +ATOM 4 CB ALA A 2 3.191 -4.277 0.459 0.041 +ATOM 5 CA ALA A 3 3.416 -3.760 -3.753 0.030 +ATOM 6 CB ALA A 3 2.869 -3.370 -4.131 0.035 +ATOM 7 CA ALA A 4 6.972 -4.877 -4.041 0.011 +ATOM 8 CB ALA A 4 7.465 -4.437 -3.922 0.016 +ATOM 9 CA ALA A 5 6.302 -7.178 -1.135 0.019 +ATOM 10 CB ALA A 5 6.598 -6.659 -0.687 0.012 +ATOM 11 CA ALA A 6 3.060 -8.418 -2.654 0.026 +ATOM 12 CB ALA A 6 2.367 -8.043 -2.741 0.020 +ATOM 13 CA ALA A 7 4.613 -8.366 -6.124 0.006 +ATOM 14 CB ALA A 7 4.656 -7.660 -6.092 0.080 +ATOM 15 CA ALA A 8 6.838 -11.288 -5.281 0.023 +ATOM 16 CB ALA A 8 7.450 -11.706 -5.143 0.032 +ATOM 17 CA ALA A 9 3.777 -13.232 -3.928 0.045 +ATOM 18 CB ALA A 9 3.103 -12.811 -3.951 0.053 +ATOM 19 CA ALA A 10 5.499 -16.585 -4.612 0.018 +ATOM 20 CB ALA A 10 5.879 -16.859 -5.146 0.004 +TER +ATOM 21 CA ALA B 1 9.591 -15.776 -1.406 0.002 +ATOM 22 CB ALA B 1 9.846 -15.195 -1.130 0.004 +ATOM 23 CA ALA B 2 13.077 -16.448 -2.900 0.021 +ATOM 24 CB ALA B 2 13.495 -17.013 -3.162 0.039 +ATOM 25 CA ALA B 3 12.390 -14.209 -5.908 0.037 +ATOM 26 CB ALA B 3 11.693 -14.184 -6.182 0.099 +ATOM 27 CA ALA B 4 13.012 -11.067 -3.862 0.008 +ATOM 28 CB ALA B 4 13.121 -11.172 -3.197 0.034 +ATOM 29 CA ALA B 5 15.072 -8.178 -5.269 0.011 +ATOM 30 CB ALA B 5 14.496 -7.738 -5.118 0.016 +ATOM 31 CA ALA B 6 18.633 -6.836 -5.323 0.011 +ATOM 32 CB ALA B 6 19.344 -7.074 -5.196 0.238 +ATOM 33 CA ALA B 7 19.085 -3.317 -6.877 0.014 +ATOM 34 CB ALA B 7 18.740 -2.621 -6.767 0.091 +ATOM 35 CA ALA B 8 22.672 -2.118 -6.868 0.020 +ATOM 36 CB ALA B 8 23.334 -2.120 -7.204 0.011 +ATOM 37 CA ALA B 9 23.992 1.381 -6.974 0.025 +ATOM 38 CB ALA B 9 23.537 1.982 -6.944 0.016 +ATOM 39 CA ALA B 10 27.581 2.078 -5.983 0.000 +ATOM 40 CB ALA B 10 27.641 2.792 -5.668 0.100 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1667.22 ENERGY -1.07122E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.306 0.451 0.019 0.085 +ATOM 3 CA ALA A 2 5.397 -3.459 0.000 0.040 +ATOM 4 CB ALA A 2 5.234 -4.053 0.542 0.031 +ATOM 5 CA ALA A 3 4.704 -4.010 -3.761 0.060 +ATOM 6 CB ALA A 3 4.491 -3.627 -4.453 0.021 +ATOM 7 CA ALA A 4 8.212 -5.271 -4.316 0.038 +ATOM 8 CB ALA A 4 8.736 -4.743 -4.174 0.000 +ATOM 9 CA ALA A 5 7.939 -7.649 -1.328 0.029 +ATOM 10 CB ALA A 5 7.946 -8.015 -0.661 0.024 +ATOM 11 CA ALA A 6 4.771 -8.912 -2.821 0.012 +ATOM 12 CB ALA A 6 4.324 -8.565 -2.318 0.056 +ATOM 13 CA ALA A 7 6.293 -9.019 -6.264 0.002 +ATOM 14 CB ALA A 7 6.612 -8.599 -6.767 0.113 +ATOM 15 CA ALA A 8 8.388 -11.888 -5.063 0.004 +ATOM 16 CB ALA A 8 8.962 -12.195 -4.611 0.030 +ATOM 17 CA ALA A 9 5.164 -13.635 -3.917 0.005 +ATOM 18 CB ALA A 9 4.520 -13.763 -4.128 0.137 +ATOM 19 CA ALA A 10 6.715 -17.093 -4.155 0.041 +ATOM 20 CB ALA A 10 6.788 -17.547 -4.686 0.120 +TER +ATOM 21 CA ALA B 1 10.916 -16.178 -1.541 0.005 +ATOM 22 CB ALA B 1 11.055 -15.553 -1.810 0.041 +ATOM 23 CA ALA B 2 14.378 -16.860 -2.959 0.036 +ATOM 24 CB ALA B 2 14.899 -17.384 -2.892 0.085 +ATOM 25 CA ALA B 3 14.007 -14.124 -5.606 0.029 +ATOM 26 CB ALA B 3 13.537 -13.856 -6.049 0.058 +ATOM 27 CA ALA B 4 15.248 -11.395 -3.236 0.013 +ATOM 28 CB ALA B 4 15.565 -11.798 -2.756 0.100 +ATOM 29 CA ALA B 5 16.308 -8.577 -5.536 0.012 +ATOM 30 CB ALA B 5 16.198 -7.945 -5.748 0.029 +ATOM 31 CA ALA B 6 19.868 -7.375 -4.966 0.027 +ATOM 32 CB ALA B 6 20.245 -7.649 -4.415 0.011 +ATOM 33 CA ALA B 7 21.329 -5.014 -7.560 0.046 +ATOM 34 CB ALA B 7 20.804 -4.647 -7.881 0.055 +ATOM 35 CA ALA B 8 24.322 -2.777 -6.705 0.017 +ATOM 36 CB ALA B 8 24.857 -3.343 -6.730 0.013 +ATOM 37 CA ALA B 9 25.518 0.714 -7.532 0.016 +ATOM 38 CB ALA B 9 24.977 1.091 -7.182 0.009 +ATOM 39 CA ALA B 10 28.750 2.646 -7.365 0.000 +ATOM 40 CB ALA B 10 28.384 3.269 -7.662 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1675.76 ENERGY -5.32747E+00 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.055 +ATOM 2 CB ALA A 1 3.530 -0.180 0.657 0.013 +ATOM 3 CA ALA A 2 3.610 -3.802 0.000 0.047 +ATOM 4 CB ALA A 2 3.624 -4.573 0.171 0.068 +ATOM 5 CA ALA A 3 3.616 -4.109 -3.790 0.074 +ATOM 6 CB ALA A 3 3.354 -3.418 -3.870 0.027 +ATOM 7 CA ALA A 4 7.221 -5.115 -4.324 0.036 +ATOM 8 CB ALA A 4 7.771 -4.725 -4.135 0.008 +ATOM 9 CA ALA A 5 6.843 -7.726 -1.583 0.035 +ATOM 10 CB ALA A 5 6.909 -7.300 -0.903 0.045 +ATOM 11 CA ALA A 6 3.894 -9.169 -3.428 0.008 +ATOM 12 CB ALA A 6 3.527 -8.577 -3.560 0.024 +ATOM 13 CA ALA A 7 6.382 -10.278 -6.049 0.031 +ATOM 14 CB ALA A 7 6.341 -9.660 -6.478 0.020 +ATOM 15 CA ALA A 8 7.846 -12.933 -3.772 0.011 +ATOM 16 CB ALA A 8 7.911 -12.813 -3.058 0.008 +ATOM 17 CA ALA A 9 4.817 -15.227 -4.145 0.009 +ATOM 18 CB ALA A 9 4.267 -15.328 -4.701 0.068 +ATOM 19 CA ALA A 10 7.019 -18.048 -3.017 0.004 +ATOM 20 CB ALA A 10 7.363 -18.679 -3.367 0.007 +TER +ATOM 21 CA ALA B 1 10.448 -16.445 -1.747 0.013 +ATOM 22 CB ALA B 1 10.607 -15.847 -2.138 0.050 +ATOM 23 CA ALA B 2 14.167 -17.165 -2.094 0.022 +ATOM 24 CB ALA B 2 14.588 -17.799 -1.891 0.041 +ATOM 25 CA ALA B 3 13.215 -15.200 -5.210 0.026 +ATOM 26 CB ALA B 3 12.747 -15.195 -5.831 0.038 +ATOM 27 CA ALA B 4 13.079 -12.036 -3.188 0.035 +ATOM 28 CB ALA B 4 13.202 -11.921 -2.439 0.038 +ATOM 29 CA ALA B 5 15.841 -10.346 -5.175 0.013 +ATOM 30 CB ALA B 5 15.300 -10.031 -5.619 0.078 +ATOM 31 CA ALA B 6 19.234 -8.464 -4.924 0.030 +ATOM 32 CB ALA B 6 19.942 -8.746 -4.602 0.002 +ATOM 33 CA ALA B 7 20.566 -5.889 -7.370 0.044 +ATOM 34 CB ALA B 7 20.209 -5.308 -7.620 0.028 +ATOM 35 CA ALA B 8 23.810 -3.879 -7.056 0.005 +ATOM 36 CB ALA B 8 24.534 -3.982 -7.108 0.026 +ATOM 37 CA ALA B 9 24.170 -0.518 -8.712 0.007 +ATOM 38 CB ALA B 9 23.699 -0.100 -8.260 0.053 +ATOM 39 CA ALA B 10 27.654 0.883 -8.012 0.000 +ATOM 40 CB ALA B 10 27.568 1.416 -8.559 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1684.32 ENERGY -1.13409E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 3.934 0.410 0.627 0.012 +ATOM 3 CA ALA A 2 3.407 -3.764 0.000 0.022 +ATOM 4 CB ALA A 2 2.861 -3.457 -0.328 0.101 +ATOM 5 CA ALA A 3 3.257 -3.445 -3.781 0.009 +ATOM 6 CB ALA A 3 3.187 -2.907 -4.221 0.032 +ATOM 7 CA ALA A 4 6.957 -4.256 -3.785 0.026 +ATOM 8 CB ALA A 4 7.467 -3.678 -3.934 0.116 +ATOM 9 CA ALA A 5 6.324 -7.204 -1.440 0.008 +ATOM 10 CB ALA A 5 5.913 -6.912 -0.820 0.037 +ATOM 11 CA ALA A 6 3.708 -8.430 -3.914 0.015 +ATOM 12 CB ALA A 6 3.409 -8.106 -4.484 0.031 +ATOM 13 CA ALA A 7 6.346 -10.229 -6.018 0.017 +ATOM 14 CB ALA A 7 7.085 -9.935 -6.027 0.023 +ATOM 15 CA ALA A 8 7.423 -12.086 -2.933 0.004 +ATOM 16 CB ALA A 8 7.449 -11.914 -2.192 0.020 +ATOM 17 CA ALA A 9 4.962 -14.910 -3.771 0.022 +ATOM 18 CB ALA A 9 4.515 -14.644 -4.308 0.056 +ATOM 19 CA ALA A 10 7.560 -17.433 -2.883 0.001 +ATOM 20 CB ALA A 10 8.289 -17.652 -2.917 0.131 +TER +ATOM 21 CA ALA B 1 10.724 -15.458 -0.641 0.009 +ATOM 22 CB ALA B 1 10.353 -14.858 -0.812 0.039 +ATOM 23 CA ALA B 2 14.425 -16.203 -1.055 0.038 +ATOM 24 CB ALA B 2 14.954 -16.630 -0.866 0.123 +ATOM 25 CA ALA B 3 13.985 -15.900 -4.784 0.034 +ATOM 26 CB ALA B 3 13.409 -16.101 -5.156 0.081 +ATOM 27 CA ALA B 4 13.529 -12.141 -4.706 0.041 +ATOM 28 CB ALA B 4 13.393 -11.671 -4.167 0.106 +ATOM 29 CA ALA B 5 15.662 -9.385 -6.148 0.008 +ATOM 30 CB ALA B 5 15.376 -8.673 -6.261 0.011 +ATOM 31 CA ALA B 6 18.911 -8.556 -4.470 0.009 +ATOM 32 CB ALA B 6 19.473 -8.951 -4.247 0.020 +ATOM 33 CA ALA B 7 20.330 -5.740 -6.516 0.002 +ATOM 34 CB ALA B 7 19.776 -5.289 -6.382 0.009 +ATOM 35 CA ALA B 8 23.541 -3.779 -6.870 0.029 +ATOM 36 CB ALA B 8 24.082 -4.205 -6.686 0.071 +ATOM 37 CA ALA B 9 24.267 -1.119 -9.498 0.030 +ATOM 38 CB ALA B 9 23.686 -0.691 -9.440 0.043 +ATOM 39 CA ALA B 10 27.643 0.743 -9.533 0.000 +ATOM 40 CB ALA B 10 28.040 1.293 -9.344 0.087 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1688.93 ENERGY -1.31485E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.447 0.011 0.275 0.052 +ATOM 3 CA ALA A 2 3.011 -3.716 0.000 0.058 +ATOM 4 CB ALA A 2 2.368 -4.031 0.263 0.025 +ATOM 5 CA ALA A 3 3.446 -3.723 -3.755 0.034 +ATOM 6 CB ALA A 3 3.227 -3.222 -4.326 0.024 +ATOM 7 CA ALA A 4 7.060 -4.784 -3.045 0.028 +ATOM 8 CB ALA A 4 7.560 -4.443 -2.709 0.091 +ATOM 9 CA ALA A 5 6.133 -7.820 -0.975 0.004 +ATOM 10 CB ALA A 5 5.949 -7.900 -0.191 0.294 +ATOM 11 CA ALA A 6 3.761 -9.236 -3.656 0.029 +ATOM 12 CB ALA A 6 3.485 -8.824 -4.248 0.103 +ATOM 13 CA ALA A 7 6.820 -10.818 -5.267 0.012 +ATOM 14 CB ALA A 7 7.246 -10.531 -5.815 0.005 +ATOM 15 CA ALA A 8 7.670 -12.320 -1.896 0.005 +ATOM 16 CB ALA A 8 7.486 -11.980 -1.278 0.027 +ATOM 17 CA ALA A 9 5.098 -15.166 -2.555 0.010 +ATOM 18 CB ALA A 9 4.634 -15.400 -3.105 0.078 +ATOM 19 CA ALA A 10 7.834 -17.739 -2.060 0.037 +ATOM 20 CB ALA A 10 8.476 -17.677 -2.433 0.001 +TER +ATOM 21 CA ALA B 1 10.975 -16.127 0.479 0.026 +ATOM 22 CB ALA B 1 11.112 -15.723 -0.149 0.024 +ATOM 23 CA ALA B 2 14.794 -16.074 0.077 0.025 +ATOM 24 CB ALA B 2 14.831 -16.235 0.817 0.007 +ATOM 25 CA ALA B 3 14.125 -16.736 -3.551 0.011 +ATOM 26 CB ALA B 3 13.746 -17.418 -3.527 0.052 +ATOM 27 CA ALA B 4 13.950 -13.023 -4.296 0.007 +ATOM 28 CB ALA B 4 13.788 -12.886 -3.576 0.098 +ATOM 29 CA ALA B 5 15.837 -10.138 -5.942 0.009 +ATOM 30 CB ALA B 5 15.469 -9.468 -6.036 0.052 +ATOM 31 CA ALA B 6 18.943 -9.099 -3.994 0.019 +ATOM 32 CB ALA B 6 19.323 -9.521 -3.592 0.016 +ATOM 33 CA ALA B 7 20.554 -6.581 -6.381 0.018 +ATOM 34 CB ALA B 7 19.998 -6.296 -6.859 0.019 +ATOM 35 CA ALA B 8 23.630 -4.381 -6.021 0.000 +ATOM 36 CB ALA B 8 24.333 -4.494 -5.888 0.063 +ATOM 37 CA ALA B 9 24.849 -2.525 -9.158 0.041 +ATOM 38 CB ALA B 9 24.452 -1.840 -9.239 0.105 +ATOM 39 CA ALA B 10 27.731 -0.224 -9.826 0.000 +ATOM 40 CB ALA B 10 27.701 -0.644 -10.382 0.090 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1698.76 ENERGY -1.72724E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.069 +ATOM 2 CB ALA A 1 3.555 0.243 0.585 0.035 +ATOM 3 CA ALA A 2 3.989 -3.818 0.000 0.026 +ATOM 4 CB ALA A 2 3.499 -4.327 -0.203 0.025 +ATOM 5 CA ALA A 3 5.212 -4.104 -3.559 0.024 +ATOM 6 CB ALA A 3 5.101 -3.410 -3.815 0.030 +ATOM 7 CA ALA A 4 8.412 -5.939 -2.558 0.029 +ATOM 8 CB ALA A 4 9.112 -6.208 -2.516 0.027 +ATOM 9 CA ALA A 5 6.620 -8.505 -0.445 0.011 +ATOM 10 CB ALA A 5 6.282 -8.880 0.140 0.014 +ATOM 11 CA ALA A 6 4.845 -9.643 -3.575 0.041 +ATOM 12 CB ALA A 6 4.514 -9.143 -3.922 0.076 +ATOM 13 CA ALA A 7 8.308 -10.118 -5.166 0.001 +ATOM 14 CB ALA A 7 8.833 -9.790 -5.576 0.094 +ATOM 15 CA ALA A 8 9.277 -11.944 -2.005 0.006 +ATOM 16 CB ALA A 8 9.648 -11.679 -1.356 0.067 +ATOM 17 CA ALA A 9 6.363 -14.343 -2.456 0.026 +ATOM 18 CB ALA A 9 5.676 -14.151 -2.751 0.024 +ATOM 19 CA ALA A 10 8.738 -17.199 -3.146 0.040 +ATOM 20 CB ALA A 10 9.343 -17.280 -3.508 0.196 +TER +ATOM 21 CA ALA B 1 12.579 -16.818 0.516 0.006 +ATOM 22 CB ALA B 1 12.200 -16.314 0.080 0.067 +ATOM 23 CA ALA B 2 16.226 -16.051 0.114 0.009 +ATOM 24 CB ALA B 2 16.861 -16.122 0.565 0.043 +ATOM 25 CA ALA B 3 16.058 -16.495 -3.603 0.006 +ATOM 26 CB ALA B 3 15.782 -17.085 -3.911 0.079 +ATOM 27 CA ALA B 4 14.660 -12.971 -3.851 0.016 +ATOM 28 CB ALA B 4 14.526 -12.566 -3.235 0.043 +ATOM 29 CA ALA B 5 17.742 -11.943 -5.882 0.005 +ATOM 30 CB ALA B 5 17.661 -12.448 -6.485 0.034 +ATOM 31 CA ALA B 6 19.385 -8.646 -5.094 0.002 +ATOM 32 CB ALA B 6 19.490 -8.440 -4.384 0.060 +ATOM 33 CA ALA B 7 22.271 -6.816 -6.710 0.019 +ATOM 34 CB ALA B 7 22.186 -6.281 -7.213 0.010 +ATOM 35 CA ALA B 8 24.875 -4.253 -5.757 0.006 +ATOM 36 CB ALA B 8 25.499 -4.202 -5.420 0.032 +ATOM 37 CA ALA B 9 26.210 -2.038 -8.557 0.001 +ATOM 38 CB ALA B 9 25.885 -1.374 -8.823 0.011 +ATOM 39 CA ALA B 10 29.623 -1.499 -10.192 0.000 +ATOM 40 CB ALA B 10 29.608 -2.229 -10.171 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1706.77 ENERGY -1.46310E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.343 -0.193 0.541 0.059 +ATOM 3 CA ALA A 2 4.408 -3.804 0.000 0.009 +ATOM 4 CB ALA A 2 3.874 -4.223 0.295 0.050 +ATOM 5 CA ALA A 3 6.378 -4.164 -3.274 0.032 +ATOM 6 CB ALA A 3 6.602 -3.657 -3.722 0.106 +ATOM 7 CA ALA A 4 9.334 -5.762 -1.424 0.046 +ATOM 8 CB ALA A 4 9.637 -5.093 -1.410 0.015 +ATOM 9 CA ALA A 5 6.910 -8.515 -0.291 0.016 +ATOM 10 CB ALA A 5 6.320 -8.535 0.209 0.077 +ATOM 11 CA ALA A 6 5.704 -8.929 -3.792 0.021 +ATOM 12 CB ALA A 6 5.041 -8.701 -4.036 0.132 +ATOM 13 CA ALA A 7 9.170 -8.489 -5.122 0.004 +ATOM 14 CB ALA A 7 9.431 -7.958 -5.574 0.019 +ATOM 15 CA ALA A 8 10.596 -10.777 -2.427 0.039 +ATOM 16 CB ALA A 8 10.545 -10.461 -1.729 0.027 +ATOM 17 CA ALA A 9 7.571 -13.077 -2.729 0.024 +ATOM 18 CB ALA A 9 6.853 -12.985 -2.516 0.008 +ATOM 19 CA ALA A 10 9.509 -15.557 -4.720 0.014 +ATOM 20 CB ALA A 10 9.564 -15.676 -5.400 0.022 +TER +ATOM 21 CA ALA B 1 13.493 -16.287 -1.188 0.042 +ATOM 22 CB ALA B 1 12.777 -16.123 -1.442 0.114 +ATOM 23 CA ALA B 2 17.159 -15.453 -0.851 0.012 +ATOM 24 CB ALA B 2 17.484 -15.828 -0.320 0.034 +ATOM 25 CA ALA B 3 16.845 -15.871 -4.579 0.007 +ATOM 26 CB ALA B 3 16.817 -16.577 -4.739 0.037 +ATOM 27 CA ALA B 4 15.606 -12.324 -5.113 0.009 +ATOM 28 CB ALA B 4 15.094 -12.056 -4.614 0.009 +ATOM 29 CA ALA B 5 19.065 -10.949 -5.974 0.019 +ATOM 30 CB ALA B 5 19.475 -10.920 -6.561 0.008 +ATOM 31 CA ALA B 6 20.241 -7.414 -5.159 0.020 +ATOM 32 CB ALA B 6 20.390 -7.059 -4.499 0.043 +ATOM 33 CA ALA B 7 23.057 -6.020 -7.310 0.005 +ATOM 34 CB ALA B 7 23.314 -6.079 -7.982 0.013 +ATOM 35 CA ALA B 8 24.856 -2.751 -6.342 0.047 +ATOM 36 CB ALA B 8 24.845 -2.530 -5.642 0.109 +ATOM 37 CA ALA B 9 27.496 -0.685 -8.175 0.037 +ATOM 38 CB ALA B 9 27.448 0.063 -8.163 0.040 +ATOM 39 CA ALA B 10 31.235 -0.742 -8.465 0.000 +ATOM 40 CB ALA B 10 31.466 -1.369 -8.781 0.091 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1713.92 ENERGY -2.35700E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.090 +ATOM 2 CB ALA A 1 4.423 0.073 0.291 0.008 +ATOM 3 CA ALA A 2 3.908 -3.844 0.000 0.024 +ATOM 4 CB ALA A 2 3.567 -4.368 -0.416 0.021 +ATOM 5 CA ALA A 3 6.390 -3.670 -2.888 0.008 +ATOM 6 CB ALA A 3 6.365 -2.957 -3.097 0.035 +ATOM 7 CA ALA A 4 9.281 -4.875 -0.767 0.008 +ATOM 8 CB ALA A 4 9.326 -4.863 -0.033 0.175 +ATOM 9 CA ALA A 5 7.292 -7.935 0.218 0.061 +ATOM 10 CB ALA A 5 6.973 -7.951 0.823 0.075 +ATOM 11 CA ALA A 6 5.967 -8.218 -3.383 0.054 +ATOM 12 CB ALA A 6 5.367 -7.874 -3.645 0.066 +ATOM 13 CA ALA A 7 9.507 -8.289 -4.823 0.013 +ATOM 14 CB ALA A 7 9.923 -7.681 -5.075 0.026 +ATOM 15 CA ALA A 8 10.450 -10.437 -1.885 0.033 +ATOM 16 CB ALA A 8 10.242 -10.236 -1.149 0.116 +ATOM 17 CA ALA A 9 7.929 -13.052 -3.064 0.017 +ATOM 18 CB ALA A 9 7.359 -12.543 -3.263 0.062 +ATOM 19 CA ALA A 10 10.430 -14.907 -5.223 0.018 +ATOM 20 CB ALA A 10 11.070 -14.607 -5.526 0.042 +TER +ATOM 21 CA ALA B 1 13.708 -16.524 -2.256 0.026 +ATOM 22 CB ALA B 1 13.976 -16.165 -2.836 0.049 +ATOM 23 CA ALA B 2 17.303 -15.208 -1.912 0.012 +ATOM 24 CB ALA B 2 17.654 -15.660 -1.383 0.029 +ATOM 25 CA ALA B 3 17.885 -15.189 -5.671 0.028 +ATOM 26 CB ALA B 3 17.658 -15.462 -6.358 0.003 +ATOM 27 CA ALA B 4 16.057 -11.820 -5.894 0.001 +ATOM 28 CB ALA B 4 15.427 -11.919 -5.530 0.004 +ATOM 29 CA ALA B 5 19.524 -10.089 -5.898 0.005 +ATOM 30 CB ALA B 5 19.877 -10.433 -6.425 0.034 +ATOM 31 CA ALA B 6 20.354 -6.378 -5.566 0.003 +ATOM 32 CB ALA B 6 20.499 -6.059 -4.895 0.110 +ATOM 33 CA ALA B 7 23.587 -5.075 -7.078 0.002 +ATOM 34 CB ALA B 7 23.964 -5.287 -7.711 0.030 +ATOM 35 CA ALA B 8 25.016 -1.583 -6.519 0.024 +ATOM 36 CB ALA B 8 24.799 -1.324 -5.825 0.134 +ATOM 37 CA ALA B 9 28.131 -0.450 -8.313 0.023 +ATOM 38 CB ALA B 9 27.743 0.172 -8.688 0.019 +ATOM 39 CA ALA B 10 31.385 -0.211 -6.492 0.000 +ATOM 40 CB ALA B 10 31.558 -0.858 -6.245 0.075 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1723.92 ENERGY -2.00878E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.232 0.402 0.408 0.006 +ATOM 3 CA ALA A 2 3.640 -3.823 0.000 0.011 +ATOM 4 CB ALA A 2 3.011 -4.275 -0.162 0.039 +ATOM 5 CA ALA A 3 6.347 -4.079 -2.643 0.014 +ATOM 6 CB ALA A 3 6.427 -3.874 -3.351 0.072 +ATOM 7 CA ALA A 4 9.153 -4.373 -0.008 0.020 +ATOM 8 CB ALA A 4 9.147 -4.292 0.715 0.085 +ATOM 9 CA ALA A 5 6.913 -6.690 2.046 0.013 +ATOM 10 CB ALA A 5 6.327 -6.521 2.465 0.004 +ATOM 11 CA ALA A 6 6.854 -9.106 -0.863 0.089 +ATOM 12 CB ALA A 6 6.133 -8.783 -0.937 0.019 +ATOM 13 CA ALA A 7 10.645 -9.100 -0.957 0.022 +ATOM 14 CB ALA A 7 10.983 -8.740 -0.355 0.160 +ATOM 15 CA ALA A 8 10.525 -11.076 2.334 0.008 +ATOM 16 CB ALA A 8 10.550 -10.934 3.090 0.023 +ATOM 17 CA ALA A 9 8.116 -13.545 0.629 0.034 +ATOM 18 CB ALA A 9 7.586 -13.262 0.128 0.101 +ATOM 19 CA ALA A 10 11.051 -14.828 -1.328 0.012 +ATOM 20 CB ALA A 10 11.572 -14.359 -1.651 0.032 +TER +ATOM 21 CA ALA B 1 14.829 -17.872 1.306 0.017 +ATOM 22 CB ALA B 1 14.230 -17.897 0.854 0.041 +ATOM 23 CA ALA B 2 18.202 -16.122 1.871 0.058 +ATOM 24 CB ALA B 2 18.381 -16.492 2.460 0.026 +ATOM 25 CA ALA B 3 19.003 -16.357 -1.868 0.045 +ATOM 26 CB ALA B 3 18.821 -16.901 -2.361 0.025 +ATOM 27 CA ALA B 4 16.934 -13.335 -2.800 0.016 +ATOM 28 CB ALA B 4 16.231 -13.198 -2.602 0.016 +ATOM 29 CA ALA B 5 20.104 -11.263 -3.119 0.040 +ATOM 30 CB ALA B 5 20.697 -11.739 -3.045 0.004 +ATOM 31 CA ALA B 6 20.224 -8.075 -5.257 0.013 +ATOM 32 CB ALA B 6 19.721 -7.525 -5.342 0.081 +ATOM 33 CA ALA B 7 23.595 -6.416 -4.811 0.004 +ATOM 34 CB ALA B 7 24.222 -6.733 -5.059 0.083 +ATOM 35 CA ALA B 8 25.237 -3.840 -7.103 0.028 +ATOM 36 CB ALA B 8 25.023 -3.245 -6.743 0.099 +ATOM 37 CA ALA B 9 29.020 -3.479 -7.402 0.010 +ATOM 38 CB ALA B 9 29.105 -3.712 -8.121 0.027 +ATOM 39 CA ALA B 10 32.349 -1.683 -7.015 0.000 +ATOM 40 CB ALA B 10 32.841 -1.518 -6.363 0.139 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1733.24 ENERGY -1.93620E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.051 +ATOM 2 CB ALA A 1 4.185 0.344 0.477 0.019 +ATOM 3 CA ALA A 2 4.650 -3.650 0.000 0.015 +ATOM 4 CB ALA A 2 4.056 -3.871 -0.244 0.050 +ATOM 5 CA ALA A 3 7.603 -3.122 -2.397 0.005 +ATOM 6 CB ALA A 3 7.931 -2.583 -2.705 0.108 +ATOM 7 CA ALA A 4 9.987 -3.748 0.405 0.006 +ATOM 8 CB ALA A 4 9.647 -3.509 1.042 0.163 +ATOM 9 CA ALA A 5 7.754 -6.460 1.739 0.021 +ATOM 10 CB ALA A 5 7.283 -6.547 2.279 0.009 +ATOM 11 CA ALA A 6 8.636 -8.636 -1.195 0.005 +ATOM 12 CB ALA A 6 8.555 -8.872 -1.938 0.018 +ATOM 13 CA ALA A 7 12.287 -8.561 -0.329 0.043 +ATOM 14 CB ALA A 7 12.308 -7.961 0.101 0.021 +ATOM 15 CA ALA A 8 11.622 -10.824 2.612 0.007 +ATOM 16 CB ALA A 8 11.193 -10.689 3.146 0.038 +ATOM 17 CA ALA A 9 9.638 -13.282 0.574 0.001 +ATOM 18 CB ALA A 9 9.117 -13.121 0.172 0.069 +ATOM 19 CA ALA A 10 12.585 -13.859 -1.807 0.015 +ATOM 20 CB ALA A 10 13.157 -13.436 -1.843 0.019 +TER +ATOM 21 CA ALA B 1 16.254 -17.839 -0.910 0.012 +ATOM 22 CB ALA B 1 16.250 -17.170 -1.308 0.052 +ATOM 23 CA ALA B 2 19.470 -16.024 0.169 0.007 +ATOM 24 CB ALA B 2 20.021 -16.314 0.569 0.029 +ATOM 25 CA ALA B 3 20.707 -15.784 -3.405 0.005 +ATOM 26 CB ALA B 3 20.611 -16.381 -3.777 0.040 +ATOM 27 CA ALA B 4 18.383 -12.825 -4.105 0.015 +ATOM 28 CB ALA B 4 17.805 -12.452 -3.822 0.034 +ATOM 29 CA ALA B 5 21.145 -10.285 -3.664 0.002 +ATOM 30 CB ALA B 5 21.757 -10.775 -3.635 0.013 +ATOM 31 CA ALA B 6 21.706 -7.128 -5.800 0.007 +ATOM 32 CB ALA B 6 21.131 -6.756 -6.046 0.014 +ATOM 33 CA ALA B 7 25.260 -5.833 -5.278 0.022 +ATOM 34 CB ALA B 7 25.878 -5.979 -5.680 0.037 +ATOM 35 CA ALA B 8 26.978 -2.875 -7.028 0.035 +ATOM 36 CB ALA B 8 26.782 -2.304 -6.542 0.090 +ATOM 37 CA ALA B 9 30.427 -2.557 -5.528 0.120 +ATOM 38 CB ALA B 9 30.972 -3.046 -5.655 0.099 +ATOM 39 CA ALA B 10 32.171 -0.564 -8.213 0.000 +ATOM 40 CB ALA B 10 32.783 -0.322 -8.656 0.130 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1737.80 ENERGY -2.81908E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.221 0.420 0.399 0.026 +ATOM 3 CA ALA A 2 4.109 -3.767 0.000 0.014 +ATOM 4 CB ALA A 2 3.520 -4.292 -0.153 0.074 +ATOM 5 CA ALA A 3 7.174 -3.311 -2.191 0.015 +ATOM 6 CB ALA A 3 7.325 -2.887 -2.749 0.009 +ATOM 7 CA ALA A 4 9.465 -4.130 0.715 0.030 +ATOM 8 CB ALA A 4 9.604 -3.657 1.281 0.152 +ATOM 9 CA ALA A 5 7.111 -6.934 1.741 0.005 +ATOM 10 CB ALA A 5 6.357 -6.615 1.908 0.567 +ATOM 11 CA ALA A 6 8.446 -8.512 -1.474 0.078 +ATOM 12 CB ALA A 6 8.092 -8.044 -1.933 0.023 +ATOM 13 CA ALA A 7 11.976 -8.230 -0.083 0.014 +ATOM 14 CB ALA A 7 12.575 -7.716 -0.172 0.014 +ATOM 15 CA ALA A 8 11.253 -10.766 2.595 0.009 +ATOM 16 CB ALA A 8 10.938 -10.494 3.190 0.045 +ATOM 17 CA ALA A 9 9.344 -12.831 0.132 0.021 +ATOM 18 CB ALA A 9 8.801 -12.634 -0.313 0.011 +ATOM 19 CA ALA A 10 12.514 -13.464 -1.822 0.009 +ATOM 20 CB ALA A 10 13.170 -13.138 -1.734 0.008 +TER +ATOM 21 CA ALA B 1 15.824 -17.150 -1.711 0.024 +ATOM 22 CB ALA B 1 15.386 -16.901 -2.241 0.008 +ATOM 23 CA ALA B 2 19.144 -15.834 -0.423 0.001 +ATOM 24 CB ALA B 2 19.618 -16.255 -0.056 0.006 +ATOM 25 CA ALA B 3 20.401 -15.510 -3.990 0.006 +ATOM 26 CB ALA B 3 20.486 -15.666 -4.718 0.003 +ATOM 27 CA ALA B 4 18.097 -12.601 -4.595 0.015 +ATOM 28 CB ALA B 4 17.442 -12.733 -4.278 0.006 +ATOM 29 CA ALA B 5 20.986 -10.117 -4.039 0.018 +ATOM 30 CB ALA B 5 21.599 -10.512 -4.012 0.027 +ATOM 31 CA ALA B 6 21.604 -6.973 -6.068 0.039 +ATOM 32 CB ALA B 6 21.240 -6.446 -5.668 0.010 +ATOM 33 CA ALA B 7 25.178 -5.843 -5.441 0.012 +ATOM 34 CB ALA B 7 25.504 -6.483 -5.353 0.001 +ATOM 35 CA ALA B 8 26.789 -2.505 -6.531 0.005 +ATOM 36 CB ALA B 8 26.392 -2.047 -6.908 0.018 +ATOM 37 CA ALA B 9 30.284 -1.567 -5.419 0.031 +ATOM 38 CB ALA B 9 30.423 -2.098 -4.925 0.124 +ATOM 39 CA ALA B 10 31.446 -0.985 -9.030 0.000 +ATOM 40 CB ALA B 10 31.947 -0.452 -8.986 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1747.80 ENERGY -1.72404E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.079 0.015 0.658 0.012 +ATOM 3 CA ALA A 2 3.365 -3.759 0.000 0.017 +ATOM 4 CB ALA A 2 2.671 -3.773 -0.072 0.027 +ATOM 5 CA ALA A 3 6.951 -4.581 -0.970 0.034 +ATOM 6 CB ALA A 3 7.424 -4.062 -0.860 0.064 +ATOM 7 CA ALA A 4 7.974 -3.908 2.650 0.025 +ATOM 8 CB ALA A 4 7.605 -3.467 3.217 0.065 +ATOM 9 CA ALA A 5 6.468 -7.091 4.061 0.013 +ATOM 10 CB ALA A 5 6.033 -6.725 4.468 0.034 +ATOM 11 CA ALA A 6 7.421 -8.827 0.852 0.004 +ATOM 12 CB ALA A 6 7.296 -8.717 0.135 0.021 +ATOM 13 CA ALA A 7 11.024 -7.502 1.330 0.019 +ATOM 14 CB ALA A 7 11.356 -6.870 1.301 0.008 +ATOM 15 CA ALA A 8 11.080 -8.859 4.893 0.012 +ATOM 16 CB ALA A 8 10.654 -8.587 5.538 0.064 +ATOM 17 CA ALA A 9 9.080 -11.916 3.752 0.021 +ATOM 18 CB ALA A 9 8.532 -11.907 3.190 0.054 +ATOM 19 CA ALA A 10 12.170 -13.709 2.477 0.070 +ATOM 20 CB ALA A 10 12.803 -13.351 2.157 0.068 +TER +ATOM 21 CA ALA B 1 14.756 -17.093 2.841 0.003 +ATOM 22 CB ALA B 1 14.355 -17.132 2.188 0.087 +ATOM 23 CA ALA B 2 18.204 -15.584 3.416 0.007 +ATOM 24 CB ALA B 2 18.640 -15.591 4.009 0.097 +ATOM 25 CA ALA B 3 19.226 -16.394 -0.165 0.009 +ATOM 26 CB ALA B 3 19.113 -17.026 -0.523 0.077 +ATOM 27 CA ALA B 4 17.506 -13.329 -1.500 0.000 +ATOM 28 CB ALA B 4 16.872 -13.211 -1.106 0.045 +ATOM 29 CA ALA B 5 20.809 -11.457 -1.286 0.022 +ATOM 30 CB ALA B 5 21.389 -11.895 -1.056 0.036 +ATOM 31 CA ALA B 6 21.890 -8.573 -3.511 0.028 +ATOM 32 CB ALA B 6 21.465 -8.008 -3.689 0.043 +ATOM 33 CA ALA B 7 24.900 -6.315 -2.960 0.022 +ATOM 34 CB ALA B 7 25.182 -7.012 -2.698 0.056 +ATOM 35 CA ALA B 8 25.765 -4.285 -6.040 0.022 +ATOM 36 CB ALA B 8 25.063 -4.109 -6.098 0.013 +ATOM 37 CA ALA B 9 28.942 -2.262 -6.397 0.037 +ATOM 38 CB ALA B 9 28.928 -2.174 -5.640 0.105 +ATOM 39 CA ALA B 10 32.013 -4.064 -7.567 0.000 +ATOM 40 CB ALA B 10 32.498 -4.269 -8.166 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1755.97 ENERGY -5.33214E+00 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 3.692 0.270 0.701 0.009 +ATOM 3 CA ALA A 2 4.144 -3.752 0.000 0.032 +ATOM 4 CB ALA A 2 4.041 -4.505 -0.087 0.036 +ATOM 5 CA ALA A 3 7.400 -3.284 -1.784 0.010 +ATOM 6 CB ALA A 3 7.151 -2.566 -1.368 0.181 +ATOM 7 CA ALA A 4 9.412 -4.032 1.236 0.069 +ATOM 8 CB ALA A 4 9.225 -3.770 1.891 0.084 +ATOM 9 CA ALA A 5 6.989 -6.895 1.724 0.003 +ATOM 10 CB ALA A 5 6.321 -7.410 1.641 0.073 +ATOM 11 CA ALA A 6 7.702 -8.141 -1.789 0.034 +ATOM 12 CB ALA A 6 7.701 -7.670 -2.395 0.024 +ATOM 13 CA ALA A 7 11.323 -7.287 -1.001 0.029 +ATOM 14 CB ALA A 7 11.661 -6.626 -1.126 0.015 +ATOM 15 CA ALA A 8 10.936 -9.312 2.228 0.009 +ATOM 16 CB ALA A 8 11.048 -9.244 2.967 0.061 +ATOM 17 CA ALA A 9 8.992 -12.256 0.634 0.003 +ATOM 18 CB ALA A 9 8.388 -12.076 0.217 0.020 +ATOM 19 CA ALA A 10 11.885 -13.382 -1.649 0.003 +ATOM 20 CB ALA A 10 12.516 -12.944 -1.766 0.023 +TER +ATOM 21 CA ALA B 1 15.162 -17.134 -0.799 0.007 +ATOM 22 CB ALA B 1 14.800 -16.934 -1.408 0.016 +ATOM 23 CA ALA B 2 18.341 -15.177 -1.271 0.004 +ATOM 24 CB ALA B 2 18.771 -15.220 -0.720 0.007 +ATOM 25 CA ALA B 3 19.649 -15.257 -4.871 0.024 +ATOM 26 CB ALA B 3 19.463 -15.787 -5.299 0.002 +ATOM 27 CA ALA B 4 18.300 -11.852 -5.733 0.007 +ATOM 28 CB ALA B 4 17.682 -11.598 -5.539 0.070 +ATOM 29 CA ALA B 5 21.407 -10.172 -4.363 0.010 +ATOM 30 CB ALA B 5 21.866 -10.603 -4.026 0.062 +ATOM 31 CA ALA B 6 22.806 -6.710 -5.228 0.002 +ATOM 32 CB ALA B 6 22.187 -6.387 -4.979 0.048 +ATOM 33 CA ALA B 7 26.250 -5.218 -4.927 0.021 +ATOM 34 CB ALA B 7 26.843 -5.468 -5.226 0.040 +ATOM 35 CA ALA B 8 26.504 -1.823 -6.623 0.021 +ATOM 36 CB ALA B 8 25.900 -1.300 -6.501 0.070 +ATOM 37 CA ALA B 9 29.606 0.310 -6.159 0.005 +ATOM 38 CB ALA B 9 30.172 0.582 -5.853 0.090 +ATOM 39 CA ALA B 10 31.679 -1.967 -8.430 0.000 +ATOM 40 CB ALA B 10 32.379 -1.759 -8.668 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1764.61 ENERGY -1.14597E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.049 +ATOM 2 CB ALA A 1 3.658 0.683 -0.141 0.061 +ATOM 3 CA ALA A 2 4.685 -3.586 0.000 0.033 +ATOM 4 CB ALA A 2 4.220 -4.269 0.082 0.116 +ATOM 5 CA ALA A 3 7.725 -3.367 -2.316 0.019 +ATOM 6 CB ALA A 3 8.511 -3.577 -2.487 0.064 +ATOM 7 CA ALA A 4 9.969 -3.068 0.757 0.030 +ATOM 8 CB ALA A 4 10.168 -2.756 1.434 0.025 +ATOM 9 CA ALA A 5 7.597 -5.216 2.735 0.004 +ATOM 10 CB ALA A 5 6.895 -4.998 3.029 0.062 +ATOM 11 CA ALA A 6 7.941 -7.996 0.232 0.013 +ATOM 12 CB ALA A 6 7.902 -7.805 -0.476 0.048 +ATOM 13 CA ALA A 7 11.738 -7.813 0.256 0.011 +ATOM 14 CB ALA A 7 12.376 -7.433 0.246 0.073 +ATOM 15 CA ALA A 8 11.583 -8.435 3.976 0.037 +ATOM 16 CB ALA A 8 11.071 -8.198 4.400 0.000 +ATOM 17 CA ALA A 9 9.402 -11.482 3.287 0.014 +ATOM 18 CB ALA A 9 8.756 -11.424 3.079 0.024 +ATOM 19 CA ALA A 10 12.501 -13.508 2.312 0.017 +ATOM 20 CB ALA A 10 13.063 -13.308 1.879 0.022 +TER +ATOM 21 CA ALA B 1 15.691 -15.410 4.441 0.020 +ATOM 22 CB ALA B 1 15.267 -15.843 3.957 0.011 +ATOM 23 CA ALA B 2 18.760 -14.036 2.696 0.016 +ATOM 24 CB ALA B 2 19.471 -13.840 2.949 0.052 +ATOM 25 CA ALA B 3 19.680 -15.737 -0.577 0.013 +ATOM 26 CB ALA B 3 19.273 -16.253 -0.886 0.014 +ATOM 27 CA ALA B 4 19.237 -12.475 -2.503 0.009 +ATOM 28 CB ALA B 4 18.755 -11.898 -2.373 0.018 +ATOM 29 CA ALA B 5 22.733 -11.271 -1.517 0.000 +ATOM 30 CB ALA B 5 23.261 -11.641 -1.163 0.045 +ATOM 31 CA ALA B 6 23.600 -8.872 -4.277 0.005 +ATOM 32 CB ALA B 6 22.981 -8.528 -4.628 0.088 +ATOM 33 CA ALA B 7 26.455 -6.351 -4.111 0.012 +ATOM 34 CB ALA B 7 27.071 -6.319 -3.746 0.007 +ATOM 35 CA ALA B 8 26.840 -4.297 -7.250 0.031 +ATOM 36 CB ALA B 8 26.763 -3.883 -7.923 0.077 +ATOM 37 CA ALA B 9 29.943 -2.181 -7.118 0.022 +ATOM 38 CB ALA B 9 30.150 -1.581 -6.720 0.019 +ATOM 39 CA ALA B 10 32.810 -4.701 -7.483 0.000 +ATOM 40 CB ALA B 10 33.370 -4.527 -8.008 0.081 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1769.50 ENERGY -2.34324E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.041 +ATOM 2 CB ALA A 1 4.294 0.202 0.466 0.242 +ATOM 3 CA ALA A 2 3.536 -3.744 0.000 0.056 +ATOM 4 CB ALA A 2 2.877 -3.821 -0.323 0.016 +ATOM 5 CA ALA A 3 6.604 -3.732 -2.190 0.002 +ATOM 6 CB ALA A 3 6.550 -2.992 -2.478 0.072 +ATOM 7 CA ALA A 4 8.858 -3.422 0.956 0.014 +ATOM 8 CB ALA A 4 8.929 -2.697 0.939 0.035 +ATOM 9 CA ALA A 5 7.052 -6.371 2.503 0.014 +ATOM 10 CB ALA A 5 6.361 -6.371 2.841 0.022 +ATOM 11 CA ALA A 6 7.204 -8.196 -0.825 0.014 +ATOM 12 CB ALA A 6 6.690 -8.077 -1.445 0.033 +ATOM 13 CA ALA A 7 10.927 -8.040 -0.581 0.042 +ATOM 14 CB ALA A 7 11.262 -7.403 -0.622 0.024 +ATOM 15 CA ALA A 8 10.754 -9.641 2.814 0.033 +ATOM 16 CB ALA A 8 10.545 -9.215 3.340 0.079 +ATOM 17 CA ALA A 9 8.421 -12.294 1.519 0.020 +ATOM 18 CB ALA A 9 7.930 -12.395 0.970 0.007 +ATOM 19 CA ALA A 10 11.281 -14.250 0.150 0.013 +ATOM 20 CB ALA A 10 11.876 -13.979 -0.141 0.021 +TER +ATOM 21 CA ALA B 1 14.995 -16.043 1.876 0.005 +ATOM 22 CB ALA B 1 14.629 -16.525 1.468 0.002 +ATOM 23 CA ALA B 2 17.893 -14.040 0.336 0.002 +ATOM 24 CB ALA B 2 18.446 -13.854 0.822 0.037 +ATOM 25 CA ALA B 3 18.661 -15.312 -3.163 0.008 +ATOM 26 CB ALA B 3 18.137 -15.778 -3.499 0.012 +ATOM 27 CA ALA B 4 18.706 -11.725 -4.388 0.011 +ATOM 28 CB ALA B 4 18.283 -11.174 -4.193 0.028 +ATOM 29 CA ALA B 5 22.107 -11.076 -2.870 0.007 +ATOM 30 CB ALA B 5 22.618 -11.611 -2.772 0.027 +ATOM 31 CA ALA B 6 22.747 -8.395 -5.500 0.039 +ATOM 32 CB ALA B 6 22.065 -8.301 -5.758 0.009 +ATOM 33 CA ALA B 7 25.235 -5.510 -5.047 0.020 +ATOM 34 CB ALA B 7 25.769 -5.726 -4.466 0.004 +ATOM 35 CA ALA B 8 26.204 -3.428 -8.059 0.019 +ATOM 36 CB ALA B 8 25.492 -3.483 -8.153 0.029 +ATOM 37 CA ALA B 9 29.224 -1.465 -6.887 0.021 +ATOM 38 CB ALA B 9 28.957 -1.296 -6.151 0.025 +ATOM 39 CA ALA B 10 32.974 -2.113 -6.435 0.000 +ATOM 40 CB ALA B 10 32.814 -2.067 -7.160 0.185 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1779.40 ENERGY -2.19712E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.043 +ATOM 2 CB ALA A 1 4.252 0.586 0.324 0.097 +ATOM 3 CA ALA A 2 4.416 -3.773 0.000 0.051 +ATOM 4 CB ALA A 2 3.736 -4.130 0.323 0.026 +ATOM 5 CA ALA A 3 7.376 -3.705 -2.341 0.023 +ATOM 6 CB ALA A 3 7.254 -2.910 -2.294 0.019 +ATOM 7 CA ALA A 4 9.728 -4.492 0.550 0.066 +ATOM 8 CB ALA A 4 10.083 -3.861 0.767 0.218 +ATOM 9 CA ALA A 5 7.144 -6.778 2.132 0.005 +ATOM 10 CB ALA A 5 6.494 -6.572 2.158 0.014 +ATOM 11 CA ALA A 6 7.309 -8.983 -0.921 0.008 +ATOM 12 CB ALA A 6 7.543 -9.099 -1.575 0.003 +ATOM 13 CA ALA A 7 11.036 -8.527 -1.175 0.004 +ATOM 14 CB ALA A 7 11.387 -7.896 -1.124 0.011 +ATOM 15 CA ALA A 8 11.495 -9.647 2.447 0.021 +ATOM 16 CB ALA A 8 11.531 -9.855 3.173 0.062 +ATOM 17 CA ALA A 9 9.001 -12.443 1.930 0.012 +ATOM 18 CB ALA A 9 8.352 -12.396 1.626 0.029 +ATOM 19 CA ALA A 10 11.586 -14.399 -0.163 0.008 +ATOM 20 CB ALA A 10 12.309 -14.204 -0.417 0.005 +TER +ATOM 21 CA ALA B 1 16.175 -15.956 2.403 0.002 +ATOM 22 CB ALA B 1 15.645 -16.349 1.965 0.032 +ATOM 23 CA ALA B 2 17.569 -13.330 0.002 0.008 +ATOM 24 CB ALA B 2 18.065 -12.755 0.103 0.038 +ATOM 25 CA ALA B 3 19.200 -15.164 -2.910 0.000 +ATOM 26 CB ALA B 3 18.928 -15.889 -3.037 0.014 +ATOM 27 CA ALA B 4 19.131 -12.042 -5.053 0.005 +ATOM 28 CB ALA B 4 18.555 -11.562 -5.140 0.015 +ATOM 29 CA ALA B 5 22.082 -10.586 -3.229 0.011 +ATOM 30 CB ALA B 5 22.589 -10.986 -2.805 0.070 +ATOM 31 CA ALA B 6 24.162 -9.114 -6.028 0.042 +ATOM 32 CB ALA B 6 23.567 -8.947 -6.357 0.055 +ATOM 33 CA ALA B 7 26.690 -6.356 -5.961 0.039 +ATOM 34 CB ALA B 7 26.879 -6.391 -5.309 0.043 +ATOM 35 CA ALA B 8 28.620 -4.481 -8.613 0.024 +ATOM 36 CB ALA B 8 28.319 -4.158 -9.280 0.093 +ATOM 37 CA ALA B 9 29.199 -1.543 -6.220 0.058 +ATOM 38 CB ALA B 9 28.861 -1.396 -5.588 0.014 +ATOM 39 CA ALA B 10 32.762 -0.342 -6.111 0.000 +ATOM 40 CB ALA B 10 32.849 -1.027 -6.442 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1788.34 ENERGY -2.08764E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.011 0.413 0.704 0.043 +ATOM 3 CA ALA A 2 6.186 -2.992 0.000 0.023 +ATOM 4 CB ALA A 2 5.770 -3.533 -0.276 0.046 +ATOM 5 CA ALA A 3 8.892 -2.761 -2.703 0.029 +ATOM 6 CB ALA A 3 9.145 -2.175 -3.039 0.111 +ATOM 7 CA ALA A 4 11.487 -4.158 -0.326 0.045 +ATOM 8 CB ALA A 4 11.398 -3.660 0.259 0.103 +ATOM 9 CA ALA A 5 9.195 -7.076 0.459 0.049 +ATOM 10 CB ALA A 5 8.866 -7.280 1.116 0.048 +ATOM 11 CA ALA A 6 8.717 -7.542 -3.318 0.010 +ATOM 12 CB ALA A 6 8.376 -7.227 -3.927 0.051 +ATOM 13 CA ALA A 7 12.536 -7.465 -3.763 0.042 +ATOM 14 CB ALA A 7 13.254 -7.191 -3.892 0.054 +ATOM 15 CA ALA A 8 13.074 -9.462 -0.589 0.008 +ATOM 16 CB ALA A 8 12.789 -9.042 -0.134 0.051 +ATOM 17 CA ALA A 9 10.692 -12.203 -1.703 0.058 +ATOM 18 CB ALA A 9 10.053 -11.935 -1.974 0.006 +ATOM 19 CA ALA A 10 13.355 -13.593 -4.000 0.005 +ATOM 20 CB ALA A 10 13.997 -13.256 -4.055 0.018 +TER +ATOM 21 CA ALA B 1 17.763 -14.737 -2.046 0.007 +ATOM 22 CB ALA B 1 17.906 -15.296 -2.484 0.009 +ATOM 23 CA ALA B 2 18.282 -11.845 -4.395 0.003 +ATOM 24 CB ALA B 2 18.011 -11.197 -4.239 0.037 +ATOM 25 CA ALA B 3 21.168 -12.437 -6.753 0.003 +ATOM 26 CB ALA B 3 21.474 -13.046 -6.874 0.050 +ATOM 27 CA ALA B 4 20.387 -9.160 -8.512 0.012 +ATOM 28 CB ALA B 4 19.754 -8.739 -8.427 0.012 +ATOM 29 CA ALA B 5 23.351 -7.493 -6.861 0.016 +ATOM 30 CB ALA B 5 23.804 -7.767 -6.408 0.057 +ATOM 31 CA ALA B 6 26.277 -6.199 -8.868 0.007 +ATOM 32 CB ALA B 6 25.796 -5.822 -9.396 0.050 +ATOM 33 CA ALA B 7 28.379 -3.568 -7.217 0.048 +ATOM 34 CB ALA B 7 28.518 -3.846 -6.574 0.014 +ATOM 35 CA ALA B 8 31.492 -1.549 -7.795 0.006 +ATOM 36 CB ALA B 8 31.565 -1.297 -8.516 0.141 +ATOM 37 CA ALA B 9 30.268 1.425 -5.855 0.000 +ATOM 38 CB ALA B 9 29.878 1.070 -5.266 0.050 +ATOM 39 CA ALA B 10 33.812 2.854 -5.531 0.000 +ATOM 40 CB ALA B 10 34.133 2.325 -5.087 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1797.36 ENERGY -1.91024E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.155 0.487 0.416 0.126 +ATOM 3 CA ALA A 2 5.802 -3.131 0.000 0.046 +ATOM 4 CB ALA A 2 5.902 -3.717 -0.417 0.034 +ATOM 5 CA ALA A 3 8.018 -1.478 -2.653 0.008 +ATOM 6 CB ALA A 3 8.398 -0.917 -2.452 0.037 +ATOM 7 CA ALA A 4 11.039 -3.301 -1.238 0.021 +ATOM 8 CB ALA A 4 10.778 -3.434 -0.535 0.081 +ATOM 9 CA ALA A 5 9.067 -6.622 -1.490 0.018 +ATOM 10 CB ALA A 5 8.914 -6.901 -0.820 0.002 +ATOM 11 CA ALA A 6 8.428 -5.896 -5.153 0.052 +ATOM 12 CB ALA A 6 7.950 -5.595 -5.571 0.028 +ATOM 13 CA ALA A 7 12.100 -5.153 -5.481 0.060 +ATOM 14 CB ALA A 7 12.462 -4.575 -5.118 0.097 +ATOM 15 CA ALA A 8 13.010 -8.634 -4.152 0.020 +ATOM 16 CB ALA A 8 13.255 -9.021 -3.588 0.050 +ATOM 17 CA ALA A 9 10.097 -10.003 -6.193 0.079 +ATOM 18 CB ALA A 9 9.694 -9.485 -6.573 0.025 +ATOM 19 CA ALA A 10 12.350 -11.310 -9.066 0.001 +ATOM 20 CB ALA A 10 12.805 -10.917 -9.470 0.043 +TER +ATOM 21 CA ALA B 1 17.144 -11.336 -6.732 0.008 +ATOM 22 CB ALA B 1 17.436 -11.908 -7.135 0.056 +ATOM 23 CA ALA B 2 18.302 -8.083 -8.423 0.013 +ATOM 24 CB ALA B 2 17.964 -7.583 -8.008 0.024 +ATOM 25 CA ALA B 3 21.700 -7.442 -9.984 0.026 +ATOM 26 CB ALA B 3 22.237 -7.792 -10.283 0.042 +ATOM 27 CA ALA B 4 20.660 -4.109 -11.471 0.002 +ATOM 28 CB ALA B 4 20.005 -3.793 -11.444 0.076 +ATOM 29 CA ALA B 5 22.965 -2.267 -9.023 0.011 +ATOM 30 CB ALA B 5 22.897 -2.502 -8.323 0.048 +ATOM 31 CA ALA B 6 26.494 -1.123 -9.908 0.006 +ATOM 32 CB ALA B 6 26.793 -0.543 -10.152 0.064 +ATOM 33 CA ALA B 7 27.661 0.418 -6.660 0.034 +ATOM 34 CB ALA B 7 27.415 0.249 -6.090 0.060 +ATOM 35 CA ALA B 8 31.203 1.264 -5.654 0.004 +ATOM 36 CB ALA B 8 31.865 1.531 -5.953 0.113 +ATOM 37 CA ALA B 9 30.276 4.180 -3.379 0.037 +ATOM 38 CB ALA B 9 29.920 3.564 -3.133 0.027 +ATOM 39 CA ALA B 10 33.879 4.515 -2.167 0.000 +ATOM 40 CB ALA B 10 34.201 3.897 -2.398 0.022 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1807.36 ENERGY -2.08103E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 3.759 0.429 0.565 0.024 +ATOM 3 CA ALA A 2 6.019 -3.153 0.000 0.050 +ATOM 4 CB ALA A 2 6.384 -3.671 -0.300 0.068 +ATOM 5 CA ALA A 3 8.589 -1.581 -2.384 0.027 +ATOM 6 CB ALA A 3 8.638 -0.898 -2.644 0.008 +ATOM 7 CA ALA A 4 11.138 -4.042 -0.970 0.040 +ATOM 8 CB ALA A 4 11.236 -4.001 -0.130 0.092 +ATOM 9 CA ALA A 5 9.146 -6.998 -2.161 0.025 +ATOM 10 CB ALA A 5 8.938 -7.365 -1.585 0.028 +ATOM 11 CA ALA A 6 8.170 -5.350 -5.468 0.018 +ATOM 12 CB ALA A 6 7.597 -5.075 -5.186 0.017 +ATOM 13 CA ALA A 7 11.840 -4.996 -6.308 0.032 +ATOM 14 CB ALA A 7 12.088 -4.525 -5.916 0.010 +ATOM 15 CA ALA A 8 12.357 -8.601 -5.230 0.030 +ATOM 16 CB ALA A 8 12.314 -8.786 -4.499 0.020 +ATOM 17 CA ALA A 9 9.863 -9.737 -7.881 0.000 +ATOM 18 CB ALA A 9 9.246 -9.523 -8.073 0.043 +ATOM 19 CA ALA A 10 12.605 -9.519 -10.579 0.007 +ATOM 20 CB ALA A 10 12.860 -8.962 -10.860 0.011 +TER +ATOM 21 CA ALA B 1 18.155 -9.429 -8.139 0.017 +ATOM 22 CB ALA B 1 18.742 -9.800 -8.318 0.059 +ATOM 23 CA ALA B 2 18.881 -6.006 -9.669 0.016 +ATOM 24 CB ALA B 2 18.247 -5.618 -9.329 0.025 +ATOM 25 CA ALA B 3 22.592 -5.103 -9.823 0.017 +ATOM 26 CB ALA B 3 23.098 -5.514 -10.094 0.007 +ATOM 27 CA ALA B 4 21.784 -2.021 -11.993 0.025 +ATOM 28 CB ALA B 4 21.155 -1.893 -12.376 0.103 +ATOM 29 CA ALA B 5 22.483 0.382 -9.173 0.001 +ATOM 30 CB ALA B 5 22.180 0.531 -8.494 0.037 +ATOM 31 CA ALA B 6 26.146 -0.273 -8.347 0.003 +ATOM 32 CB ALA B 6 26.795 -0.670 -8.509 0.091 +ATOM 33 CA ALA B 7 27.439 2.215 -5.721 0.035 +ATOM 34 CB ALA B 7 27.013 2.143 -5.071 0.026 +ATOM 35 CA ALA B 8 31.021 2.135 -4.432 0.012 +ATOM 36 CB ALA B 8 31.340 2.320 -5.110 0.009 +ATOM 37 CA ALA B 9 31.702 3.892 -1.110 0.044 +ATOM 38 CB ALA B 9 31.246 3.643 -0.629 0.060 +ATOM 39 CA ALA B 10 35.074 3.797 0.650 0.000 +ATOM 40 CB ALA B 10 35.291 3.098 0.428 0.104 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1815.61 ENERGY -2.76662E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 3.937 0.476 0.482 0.038 +ATOM 3 CA ALA A 2 6.304 -2.836 0.000 0.026 +ATOM 4 CB ALA A 2 6.020 -3.558 -0.031 0.029 +ATOM 5 CA ALA A 3 9.075 -2.025 -2.450 0.049 +ATOM 6 CB ALA A 3 9.519 -1.463 -2.646 0.029 +ATOM 7 CA ALA A 4 11.226 -4.891 -1.201 0.062 +ATOM 8 CB ALA A 4 11.657 -5.233 -0.761 0.167 +ATOM 9 CA ALA A 5 8.389 -7.345 -1.767 0.017 +ATOM 10 CB ALA A 5 7.652 -7.451 -1.735 0.054 +ATOM 11 CA ALA A 6 7.846 -5.921 -5.247 0.038 +ATOM 12 CB ALA A 6 7.473 -5.356 -4.850 0.070 +ATOM 13 CA ALA A 7 11.592 -6.093 -5.995 0.025 +ATOM 14 CB ALA A 7 11.861 -5.347 -5.970 0.135 +ATOM 15 CA ALA A 8 11.926 -9.470 -4.492 0.006 +ATOM 16 CB ALA A 8 11.535 -9.698 -3.878 0.035 +ATOM 17 CA ALA A 9 10.096 -11.127 -7.408 0.005 +ATOM 18 CB ALA A 9 9.377 -11.105 -7.552 0.074 +ATOM 19 CA ALA A 10 12.238 -9.358 -9.964 0.002 +ATOM 20 CB ALA A 10 12.367 -8.679 -9.935 0.076 +TER +ATOM 21 CA ALA B 1 18.651 -8.892 -7.357 0.048 +ATOM 22 CB ALA B 1 19.187 -9.274 -7.694 0.031 +ATOM 23 CA ALA B 2 19.575 -6.000 -9.641 0.021 +ATOM 24 CB ALA B 2 19.749 -5.291 -9.727 0.025 +ATOM 25 CA ALA B 3 23.291 -5.092 -9.191 0.006 +ATOM 26 CB ALA B 3 23.891 -5.615 -9.281 0.048 +ATOM 27 CA ALA B 4 23.069 -2.530 -12.032 0.007 +ATOM 28 CB ALA B 4 22.539 -2.547 -12.611 0.060 +ATOM 29 CA ALA B 5 22.003 0.182 -9.622 0.021 +ATOM 30 CB ALA B 5 21.376 0.001 -9.139 0.037 +ATOM 31 CA ALA B 6 25.189 -0.266 -7.552 0.038 +ATOM 32 CB ALA B 6 25.101 -0.752 -8.130 0.075 +ATOM 33 CA ALA B 7 27.587 1.826 -5.427 0.015 +ATOM 34 CB ALA B 7 27.258 2.346 -4.953 0.034 +ATOM 35 CA ALA B 8 30.809 1.287 -3.520 0.008 +ATOM 36 CB ALA B 8 30.974 0.803 -4.039 0.151 +ATOM 37 CA ALA B 9 32.662 3.292 -0.878 0.017 +ATOM 38 CB ALA B 9 32.028 3.193 -0.567 0.023 +ATOM 39 CA ALA B 10 35.817 3.404 1.213 0.000 +ATOM 40 CB ALA B 10 36.389 3.194 0.823 0.162 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1825.51 ENERGY -2.70510E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.171 0.571 0.206 0.048 +ATOM 3 CA ALA A 2 4.868 -3.556 0.000 0.007 +ATOM 4 CB ALA A 2 4.373 -4.143 0.017 0.103 +ATOM 5 CA ALA A 3 7.121 -3.376 -3.047 0.031 +ATOM 6 CB ALA A 3 7.522 -2.845 -3.395 0.003 +ATOM 7 CA ALA A 4 9.026 -6.381 -1.781 0.041 +ATOM 8 CB ALA A 4 9.364 -6.113 -1.158 0.052 +ATOM 9 CA ALA A 5 6.240 -8.615 -3.131 0.012 +ATOM 10 CB ALA A 5 5.543 -8.880 -2.833 0.064 +ATOM 11 CA ALA A 6 6.813 -6.833 -6.402 0.037 +ATOM 12 CB ALA A 6 6.786 -6.260 -6.888 0.014 +ATOM 13 CA ALA A 7 10.561 -7.180 -6.029 0.008 +ATOM 14 CB ALA A 7 10.526 -6.596 -5.626 0.047 +ATOM 15 CA ALA A 8 10.197 -10.909 -5.617 0.038 +ATOM 16 CB ALA A 8 9.974 -10.935 -4.879 0.105 +ATOM 17 CA ALA A 9 7.807 -10.989 -8.575 0.010 +ATOM 18 CB ALA A 9 7.177 -10.550 -8.568 0.017 +ATOM 19 CA ALA A 10 10.257 -8.915 -10.613 0.068 +ATOM 20 CB ALA A 10 10.181 -8.159 -10.597 0.105 +TER +ATOM 21 CA ALA B 1 18.082 -8.843 -8.626 0.015 +ATOM 22 CB ALA B 1 18.841 -9.005 -8.572 0.010 +ATOM 23 CA ALA B 2 19.354 -5.502 -9.982 0.014 +ATOM 24 CB ALA B 2 18.885 -4.962 -10.212 0.097 +ATOM 25 CA ALA B 3 22.864 -4.344 -9.276 0.015 +ATOM 26 CB ALA B 3 23.488 -4.666 -9.367 0.134 +ATOM 27 CA ALA B 4 22.525 -1.492 -11.819 0.039 +ATOM 28 CB ALA B 4 22.261 -1.659 -12.486 0.026 +ATOM 29 CA ALA B 5 21.667 0.905 -9.047 0.032 +ATOM 30 CB ALA B 5 21.039 0.545 -8.794 0.041 +ATOM 31 CA ALA B 6 24.624 -0.362 -7.035 0.011 +ATOM 32 CB ALA B 6 25.169 -0.737 -7.319 0.051 +ATOM 33 CA ALA B 7 25.378 1.376 -3.817 0.052 +ATOM 34 CB ALA B 7 24.879 1.430 -3.295 0.136 +ATOM 35 CA ALA B 8 28.317 -0.432 -2.285 0.029 +ATOM 36 CB ALA B 8 28.449 -0.578 -3.004 0.022 +ATOM 37 CA ALA B 9 30.811 2.217 -1.092 0.007 +ATOM 38 CB ALA B 9 30.194 2.642 -1.040 0.089 +ATOM 39 CA ALA B 10 34.372 1.337 0.048 0.000 +ATOM 40 CB ALA B 10 35.026 1.445 -0.249 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1835.42 ENERGY -1.24052E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.183 -0.159 0.562 0.066 +ATOM 3 CA ALA A 2 3.747 -3.842 0.000 0.008 +ATOM 4 CB ALA A 2 3.211 -4.305 0.129 0.041 +ATOM 5 CA ALA A 3 5.786 -4.834 -3.069 0.008 +ATOM 6 CB ALA A 3 6.533 -4.886 -3.319 0.116 +ATOM 7 CA ALA A 4 6.557 -8.198 -1.493 0.003 +ATOM 8 CB ALA A 4 6.257 -8.472 -0.949 0.036 +ATOM 9 CA ALA A 5 4.872 -9.985 -4.381 0.040 +ATOM 10 CB ALA A 5 4.132 -10.302 -4.317 0.018 +ATOM 11 CA ALA A 6 5.882 -7.294 -6.882 0.034 +ATOM 12 CB ALA A 6 5.382 -6.813 -7.217 0.044 +ATOM 13 CA ALA A 7 9.629 -8.030 -6.358 0.015 +ATOM 14 CB ALA A 7 10.105 -7.894 -5.822 0.120 +ATOM 15 CA ALA A 8 9.094 -11.704 -7.453 0.049 +ATOM 16 CB ALA A 8 8.990 -11.987 -6.820 0.006 +ATOM 17 CA ALA A 9 6.352 -10.816 -10.021 0.005 +ATOM 18 CB ALA A 9 5.889 -10.499 -9.438 0.006 +ATOM 19 CA ALA A 10 8.825 -9.530 -12.603 0.017 +ATOM 20 CB ALA A 10 8.790 -9.181 -13.203 0.122 +TER +ATOM 21 CA ALA B 1 17.739 -8.766 -9.086 0.013 +ATOM 22 CB ALA B 1 18.352 -8.802 -9.480 0.023 +ATOM 23 CA ALA B 2 19.386 -5.440 -9.984 0.021 +ATOM 24 CB ALA B 2 19.136 -4.850 -9.618 0.010 +ATOM 25 CA ALA B 3 22.936 -4.196 -9.872 0.016 +ATOM 26 CB ALA B 3 23.422 -4.754 -9.931 0.066 +ATOM 27 CA ALA B 4 22.334 -0.639 -11.243 0.004 +ATOM 28 CB ALA B 4 22.100 -0.606 -11.925 0.026 +ATOM 29 CA ALA B 5 21.136 0.429 -7.835 0.006 +ATOM 30 CB ALA B 5 20.469 0.335 -8.204 0.035 +ATOM 31 CA ALA B 6 24.488 -0.345 -6.148 0.034 +ATOM 32 CB ALA B 6 25.193 -0.057 -6.091 0.058 +ATOM 33 CA ALA B 7 23.522 0.260 -2.541 0.011 +ATOM 34 CB ALA B 7 22.985 -0.226 -2.509 0.064 +ATOM 35 CA ALA B 8 26.669 -1.466 -1.277 0.017 +ATOM 36 CB ALA B 8 26.501 -2.177 -1.471 0.016 +ATOM 37 CA ALA B 9 29.955 0.510 -1.386 0.061 +ATOM 38 CB ALA B 9 29.585 1.120 -1.070 0.110 +ATOM 39 CA ALA B 10 33.198 -0.769 0.073 0.000 +ATOM 40 CB ALA B 10 33.923 -0.542 -0.026 0.051 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1845.42 ENERGY -1.00228E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.223 0.301 0.473 0.075 +ATOM 3 CA ALA A 2 3.868 -3.797 0.000 0.002 +ATOM 4 CB ALA A 2 3.537 -4.423 0.044 0.130 +ATOM 5 CA ALA A 3 5.722 -5.049 -3.106 0.073 +ATOM 6 CB ALA A 3 5.994 -4.504 -3.465 0.116 +ATOM 7 CA ALA A 4 7.755 -8.138 -3.768 0.041 +ATOM 8 CB ALA A 4 8.190 -8.641 -3.350 0.006 +ATOM 9 CA ALA A 5 5.437 -9.208 -6.542 0.005 +ATOM 10 CB ALA A 5 4.634 -9.220 -6.312 0.162 +ATOM 11 CA ALA A 6 5.599 -5.772 -8.108 0.016 +ATOM 12 CB ALA A 6 5.219 -5.244 -7.873 0.024 +ATOM 13 CA ALA A 7 9.302 -5.654 -7.534 0.001 +ATOM 14 CB ALA A 7 9.738 -5.600 -6.899 0.047 +ATOM 15 CA ALA A 8 9.676 -8.136 -10.364 0.003 +ATOM 16 CB ALA A 8 9.774 -8.799 -10.151 0.093 +ATOM 17 CA ALA A 9 7.211 -6.128 -12.408 0.017 +ATOM 18 CB ALA A 9 6.578 -5.916 -12.076 0.029 +ATOM 19 CA ALA A 10 9.852 -3.394 -12.701 0.034 +ATOM 20 CB ALA A 10 9.836 -2.676 -12.418 0.141 +TER +ATOM 21 CA ALA B 1 17.866 -4.658 -10.514 0.013 +ATOM 22 CB ALA B 1 18.602 -4.725 -10.637 0.001 +ATOM 23 CA ALA B 2 18.879 -1.125 -9.516 0.002 +ATOM 24 CB ALA B 2 18.674 -0.620 -9.025 0.065 +ATOM 25 CA ALA B 3 22.699 -0.911 -9.444 0.015 +ATOM 26 CB ALA B 3 23.377 -1.053 -9.810 0.059 +ATOM 27 CA ALA B 4 22.634 2.869 -9.029 0.007 +ATOM 28 CB ALA B 4 22.382 2.944 -9.739 0.007 +ATOM 29 CA ALA B 5 21.686 2.610 -5.359 0.020 +ATOM 30 CB ALA B 5 21.294 2.320 -4.857 0.027 +ATOM 31 CA ALA B 6 24.956 0.727 -4.892 0.005 +ATOM 32 CB ALA B 6 25.142 0.963 -5.569 0.021 +ATOM 33 CA ALA B 7 24.464 1.031 -1.064 0.020 +ATOM 34 CB ALA B 7 23.837 0.964 -0.760 0.056 +ATOM 35 CA ALA B 8 25.771 -2.403 -0.276 0.027 +ATOM 36 CB ALA B 8 25.521 -3.117 -0.601 0.044 +ATOM 37 CA ALA B 9 28.833 -0.208 0.272 0.022 +ATOM 38 CB ALA B 9 29.115 0.413 0.288 0.033 +ATOM 39 CA ALA B 10 32.207 -1.816 -0.438 0.000 +ATOM 40 CB ALA B 10 32.589 -1.877 0.236 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1855.42 ENERGY -1.27105E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.048 +ATOM 2 CB ALA A 1 4.326 0.519 0.248 0.032 +ATOM 3 CA ALA A 2 3.856 -3.784 0.000 0.015 +ATOM 4 CB ALA A 2 3.494 -4.317 0.175 0.014 +ATOM 5 CA ALA A 3 4.120 -4.115 -3.797 0.024 +ATOM 6 CB ALA A 3 4.358 -3.487 -3.584 0.042 +ATOM 7 CA ALA A 4 6.956 -6.303 -4.924 0.005 +ATOM 8 CB ALA A 4 7.424 -6.823 -4.764 0.088 +ATOM 9 CA ALA A 5 5.304 -6.535 -8.355 0.014 +ATOM 10 CB ALA A 5 4.626 -6.441 -8.711 0.026 +ATOM 11 CA ALA A 6 4.881 -2.743 -8.224 0.011 +ATOM 12 CB ALA A 6 4.710 -2.438 -7.586 0.078 +ATOM 13 CA ALA A 7 8.589 -2.280 -7.834 0.006 +ATOM 14 CB ALA A 7 8.711 -2.574 -7.166 0.051 +ATOM 15 CA ALA A 8 8.976 -3.968 -11.182 0.002 +ATOM 16 CB ALA A 8 8.514 -4.559 -11.047 0.007 +ATOM 17 CA ALA A 9 8.013 -0.757 -12.994 0.010 +ATOM 18 CB ALA A 9 7.393 -0.493 -13.147 0.038 +ATOM 19 CA ALA A 10 9.628 1.466 -10.392 0.032 +ATOM 20 CB ALA A 10 9.108 1.315 -9.935 0.030 +TER +ATOM 21 CA ALA B 1 17.066 -0.731 -9.822 0.001 +ATOM 22 CB ALA B 1 17.293 -0.527 -10.521 0.012 +ATOM 23 CA ALA B 2 18.236 2.439 -8.206 0.007 +ATOM 24 CB ALA B 2 18.373 2.753 -7.488 0.047 +ATOM 25 CA ALA B 3 22.040 2.578 -7.989 0.019 +ATOM 26 CB ALA B 3 22.542 2.503 -8.551 0.009 +ATOM 27 CA ALA B 4 21.836 6.028 -6.319 0.007 +ATOM 28 CB ALA B 4 21.704 6.752 -6.047 0.103 +ATOM 29 CA ALA B 5 20.424 4.316 -3.202 0.014 +ATOM 30 CB ALA B 5 19.740 4.202 -2.992 0.063 +ATOM 31 CA ALA B 6 23.243 1.650 -3.103 0.021 +ATOM 32 CB ALA B 6 23.959 1.650 -3.223 0.130 +ATOM 33 CA ALA B 7 23.254 1.299 0.694 0.001 +ATOM 34 CB ALA B 7 22.804 0.942 1.169 0.023 +ATOM 35 CA ALA B 8 25.181 -1.964 0.515 0.025 +ATOM 36 CB ALA B 8 24.645 -2.368 0.365 0.026 +ATOM 37 CA ALA B 9 28.665 -0.313 0.294 0.037 +ATOM 38 CB ALA B 9 29.041 0.294 0.344 0.081 +ATOM 39 CA ALA B 10 31.595 -2.775 -0.133 0.000 +ATOM 40 CB ALA B 10 31.263 -3.367 0.269 0.187 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1863.10 ENERGY -1.72814E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.271 0.309 0.439 0.029 +ATOM 3 CA ALA A 2 3.926 -3.773 0.000 0.007 +ATOM 4 CB ALA A 2 3.595 -4.148 0.488 0.020 +ATOM 5 CA ALA A 3 2.562 -4.118 -3.551 0.027 +ATOM 6 CB ALA A 3 2.443 -4.107 -4.303 0.079 +ATOM 7 CA ALA A 4 5.788 -5.267 -5.156 0.038 +ATOM 8 CB ALA A 4 6.184 -5.887 -5.161 0.031 +ATOM 9 CA ALA A 5 4.202 -5.378 -8.578 0.014 +ATOM 10 CB ALA A 5 3.842 -5.913 -8.947 0.074 +ATOM 11 CA ALA A 6 4.170 -1.597 -8.608 0.013 +ATOM 12 CB ALA A 6 3.910 -1.543 -7.909 0.054 +ATOM 13 CA ALA A 7 7.636 -1.525 -7.208 0.011 +ATOM 14 CB ALA A 7 8.073 -1.905 -6.873 0.075 +ATOM 15 CA ALA A 8 8.975 -3.126 -10.320 0.023 +ATOM 16 CB ALA A 8 8.883 -3.630 -10.806 0.055 +ATOM 17 CA ALA A 9 7.799 -0.121 -12.306 0.003 +ATOM 18 CB ALA A 9 7.081 0.095 -12.322 0.011 +ATOM 19 CA ALA A 10 9.036 2.314 -9.600 0.020 +ATOM 20 CB ALA A 10 8.956 2.539 -8.889 0.024 +TER +ATOM 21 CA ALA B 1 16.079 0.165 -9.454 0.003 +ATOM 22 CB ALA B 1 16.202 -0.163 -10.101 0.008 +ATOM 23 CA ALA B 2 17.682 3.046 -7.621 0.018 +ATOM 24 CB ALA B 2 17.274 3.340 -7.008 0.048 +ATOM 25 CA ALA B 3 21.432 3.262 -7.115 0.014 +ATOM 26 CB ALA B 3 22.098 3.097 -7.462 0.053 +ATOM 27 CA ALA B 4 20.665 6.449 -5.174 0.058 +ATOM 28 CB ALA B 4 20.512 7.092 -5.384 0.102 +ATOM 29 CA ALA B 5 19.529 4.310 -2.207 0.007 +ATOM 30 CB ALA B 5 19.020 3.974 -2.751 0.218 +ATOM 31 CA ALA B 6 22.505 1.882 -2.610 0.034 +ATOM 32 CB ALA B 6 23.274 1.831 -2.513 0.074 +ATOM 33 CA ALA B 7 22.457 1.457 1.158 0.009 +ATOM 34 CB ALA B 7 22.063 1.973 1.579 0.012 +ATOM 35 CA ALA B 8 24.146 -1.974 0.776 0.021 +ATOM 36 CB ALA B 8 24.026 -2.593 0.394 0.198 +ATOM 37 CA ALA B 9 27.612 -0.507 0.046 0.090 +ATOM 38 CB ALA B 9 27.521 0.213 0.177 0.078 +ATOM 39 CA ALA B 10 30.805 -2.591 -0.174 0.000 +ATOM 40 CB ALA B 10 30.945 -3.025 -0.819 0.110 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1872.47 ENERGY -2.41958E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.344 0.386 0.271 0.067 +ATOM 3 CA ALA A 2 4.030 -3.816 0.000 0.013 +ATOM 4 CB ALA A 2 3.516 -4.284 0.351 0.010 +ATOM 5 CA ALA A 3 2.458 -3.893 -3.473 0.005 +ATOM 6 CB ALA A 3 2.226 -3.331 -3.870 0.059 +ATOM 7 CA ALA A 4 5.698 -5.227 -4.904 0.001 +ATOM 8 CB ALA A 4 5.859 -5.956 -5.061 0.073 +ATOM 9 CA ALA A 5 4.196 -5.275 -8.382 0.003 +ATOM 10 CB ALA A 5 3.895 -5.841 -8.746 0.105 +ATOM 11 CA ALA A 6 4.251 -1.463 -8.462 0.004 +ATOM 12 CB ALA A 6 3.720 -0.966 -8.405 0.084 +ATOM 13 CA ALA A 7 7.259 -1.406 -6.152 0.008 +ATOM 14 CB ALA A 7 7.237 -1.587 -5.393 0.042 +ATOM 15 CA ALA A 8 9.293 -2.961 -8.962 0.020 +ATOM 16 CB ALA A 8 9.417 -3.756 -9.088 0.063 +ATOM 17 CA ALA A 9 7.568 -0.753 -11.561 0.002 +ATOM 18 CB ALA A 9 6.836 -0.594 -11.562 0.090 +ATOM 19 CA ALA A 10 9.405 2.306 -10.272 0.012 +ATOM 20 CB ALA A 10 9.469 2.666 -9.636 0.120 +TER +ATOM 21 CA ALA B 1 15.770 0.047 -9.866 0.016 +ATOM 22 CB ALA B 1 16.078 -0.223 -10.434 0.010 +ATOM 23 CA ALA B 2 17.236 2.925 -7.812 0.005 +ATOM 24 CB ALA B 2 17.011 3.244 -7.268 0.077 +ATOM 25 CA ALA B 3 20.965 3.033 -7.125 0.023 +ATOM 26 CB ALA B 3 21.413 3.002 -7.722 0.021 +ATOM 27 CA ALA B 4 20.685 6.364 -5.357 0.039 +ATOM 28 CB ALA B 4 20.197 6.908 -5.467 0.041 +ATOM 29 CA ALA B 5 19.415 4.465 -2.287 0.019 +ATOM 30 CB ALA B 5 19.054 3.958 -1.966 0.029 +ATOM 31 CA ALA B 6 22.618 2.410 -2.326 0.016 +ATOM 32 CB ALA B 6 23.151 2.751 -2.667 0.114 +ATOM 33 CA ALA B 7 22.844 1.909 1.465 0.022 +ATOM 34 CB ALA B 7 22.140 1.814 1.852 0.049 +ATOM 35 CA ALA B 8 24.001 -1.628 1.009 0.013 +ATOM 36 CB ALA B 8 24.348 -2.271 0.760 0.097 +ATOM 37 CA ALA B 9 26.930 -0.480 -1.041 0.073 +ATOM 38 CB ALA B 9 26.588 0.104 -0.845 0.242 +ATOM 39 CA ALA B 10 30.311 -1.665 0.050 0.000 +ATOM 40 CB ALA B 10 30.656 -1.394 0.723 0.060 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1881.68 ENERGY -2.33937E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.373 0.253 0.421 0.031 +ATOM 3 CA ALA A 2 3.797 -3.829 0.000 0.052 +ATOM 4 CB ALA A 2 3.412 -4.145 0.504 0.027 +ATOM 5 CA ALA A 3 2.824 -3.737 -3.670 0.005 +ATOM 6 CB ALA A 3 2.879 -3.421 -4.327 0.027 +ATOM 7 CA ALA A 4 6.112 -5.254 -4.704 0.013 +ATOM 8 CB ALA A 4 6.474 -5.887 -4.470 0.076 +ATOM 9 CA ALA A 5 5.372 -5.149 -8.399 0.005 +ATOM 10 CB ALA A 5 4.977 -5.623 -8.831 0.034 +ATOM 11 CA ALA A 6 4.573 -1.438 -8.125 0.006 +ATOM 12 CB ALA A 6 3.882 -1.397 -8.327 0.047 +ATOM 13 CA ALA A 7 7.665 -0.787 -6.071 0.006 +ATOM 14 CB ALA A 7 7.938 -0.677 -5.399 0.045 +ATOM 15 CA ALA A 8 9.703 -3.082 -8.276 0.022 +ATOM 16 CB ALA A 8 9.824 -3.752 -7.960 0.037 +ATOM 17 CA ALA A 9 7.868 -1.730 -11.347 0.001 +ATOM 18 CB ALA A 9 7.188 -1.371 -11.362 0.029 +ATOM 19 CA ALA A 10 10.210 1.250 -11.480 0.004 +ATOM 20 CB ALA A 10 9.902 1.670 -10.905 0.081 +TER +ATOM 21 CA ALA B 1 16.592 -0.395 -10.733 0.008 +ATOM 22 CB ALA B 1 16.878 -0.115 -11.377 0.016 +ATOM 23 CA ALA B 2 17.179 2.247 -8.123 0.042 +ATOM 24 CB ALA B 2 17.009 2.468 -7.505 0.046 +ATOM 25 CA ALA B 3 20.943 2.878 -7.962 0.030 +ATOM 26 CB ALA B 3 21.202 2.418 -8.469 0.027 +ATOM 27 CA ALA B 4 20.450 6.109 -6.022 0.027 +ATOM 28 CB ALA B 4 20.125 6.776 -6.331 0.029 +ATOM 29 CA ALA B 5 19.733 4.282 -2.809 0.022 +ATOM 30 CB ALA B 5 19.169 3.839 -2.826 0.051 +ATOM 31 CA ALA B 6 23.074 2.518 -3.130 0.016 +ATOM 32 CB ALA B 6 23.635 2.802 -3.519 0.005 +ATOM 33 CA ALA B 7 23.505 2.538 0.662 0.046 +ATOM 34 CB ALA B 7 22.833 2.662 1.032 0.085 +ATOM 35 CA ALA B 8 24.708 -1.075 0.682 0.014 +ATOM 36 CB ALA B 8 25.127 -1.562 0.329 0.035 +ATOM 37 CA ALA B 9 27.395 0.378 -1.637 0.120 +ATOM 38 CB ALA B 9 26.821 0.854 -1.524 0.054 +ATOM 39 CA ALA B 10 30.026 -1.270 0.619 0.000 +ATOM 40 CB ALA B 10 30.269 -0.956 1.195 0.145 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1891.68 ENERGY -1.62515E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 3.941 0.645 0.398 0.069 +ATOM 3 CA ALA A 2 3.889 -3.811 0.000 0.010 +ATOM 4 CB ALA A 2 3.611 -4.497 0.209 0.084 +ATOM 5 CA ALA A 3 3.473 -3.984 -3.787 0.004 +ATOM 6 CB ALA A 3 3.644 -3.751 -4.502 0.036 +ATOM 7 CA ALA A 4 7.189 -4.537 -4.475 0.003 +ATOM 8 CB ALA A 4 7.671 -4.872 -4.077 0.074 +ATOM 9 CA ALA A 5 6.485 -6.326 -7.751 0.009 +ATOM 10 CB ALA A 5 6.356 -7.103 -7.883 0.006 +ATOM 11 CA ALA A 6 5.772 -2.902 -9.304 0.008 +ATOM 12 CB ALA A 6 5.256 -2.419 -9.050 0.079 +ATOM 13 CA ALA A 7 8.915 -1.473 -7.813 0.008 +ATOM 14 CB ALA A 7 9.091 -1.203 -7.174 0.094 +ATOM 15 CA ALA A 8 10.675 -4.404 -9.465 0.021 +ATOM 16 CB ALA A 8 10.525 -5.140 -9.307 0.014 +ATOM 17 CA ALA A 9 9.135 -3.356 -12.809 0.004 +ATOM 18 CB ALA A 9 8.391 -3.364 -12.630 0.024 +ATOM 19 CA ALA A 10 11.567 -0.421 -12.869 0.007 +ATOM 20 CB ALA A 10 11.742 0.090 -12.288 0.015 +TER +ATOM 21 CA ALA B 1 17.478 -2.058 -12.257 0.019 +ATOM 22 CB ALA B 1 18.076 -2.250 -12.629 0.002 +ATOM 23 CA ALA B 2 17.907 0.950 -9.858 0.012 +ATOM 24 CB ALA B 2 17.722 0.827 -9.086 0.007 +ATOM 25 CA ALA B 3 21.479 2.119 -9.902 0.021 +ATOM 26 CB ALA B 3 21.766 2.384 -10.568 0.042 +ATOM 27 CA ALA B 4 20.682 5.402 -8.113 0.041 +ATOM 28 CB ALA B 4 20.325 6.003 -8.184 0.021 +ATOM 29 CA ALA B 5 20.105 3.207 -5.109 0.001 +ATOM 30 CB ALA B 5 19.376 3.001 -5.031 0.023 +ATOM 31 CA ALA B 6 23.668 1.890 -5.288 0.007 +ATOM 32 CB ALA B 6 24.230 2.290 -5.588 0.097 +ATOM 33 CA ALA B 7 24.416 3.133 -1.763 0.038 +ATOM 34 CB ALA B 7 24.241 3.682 -1.243 0.133 +ATOM 35 CA ALA B 8 25.357 -0.398 -0.632 0.019 +ATOM 36 CB ALA B 8 25.527 -1.164 -0.725 0.129 +ATOM 37 CA ALA B 9 29.030 0.408 -1.469 0.015 +ATOM 38 CB ALA B 9 28.534 0.685 -2.030 0.187 +ATOM 39 CA ALA B 10 32.489 -0.336 -0.226 0.000 +ATOM 40 CB ALA B 10 32.655 -0.614 -0.902 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1901.68 ENERGY -1.69671E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 3.900 0.656 0.346 0.052 +ATOM 3 CA ALA A 2 3.609 -3.810 0.000 0.028 +ATOM 4 CB ALA A 2 3.351 -4.440 -0.136 0.031 +ATOM 5 CA ALA A 3 3.896 -4.125 -3.794 0.002 +ATOM 6 CB ALA A 3 3.872 -3.489 -4.275 0.039 +ATOM 7 CA ALA A 4 7.678 -4.821 -3.433 0.022 +ATOM 8 CB ALA A 4 7.901 -5.028 -2.803 0.058 +ATOM 9 CA ALA A 5 7.320 -8.105 -5.319 0.023 +ATOM 10 CB ALA A 5 6.777 -8.667 -5.237 0.011 +ATOM 11 CA ALA A 6 6.297 -6.184 -8.434 0.001 +ATOM 12 CB ALA A 6 6.061 -5.551 -8.062 0.011 +ATOM 13 CA ALA A 7 9.585 -4.400 -8.528 0.013 +ATOM 14 CB ALA A 7 9.325 -3.922 -8.041 0.004 +ATOM 15 CA ALA A 8 11.387 -7.759 -8.717 0.007 +ATOM 16 CB ALA A 8 11.600 -8.346 -8.242 0.020 +ATOM 17 CA ALA A 9 9.910 -8.334 -12.156 0.017 +ATOM 18 CB ALA A 9 9.458 -8.290 -12.731 0.020 +ATOM 19 CA ALA A 10 12.256 -5.777 -13.675 0.002 +ATOM 20 CB ALA A 10 12.320 -5.064 -13.576 0.010 +TER +ATOM 21 CA ALA B 1 17.851 -6.586 -12.702 0.011 +ATOM 22 CB ALA B 1 17.965 -6.531 -13.447 0.025 +ATOM 23 CA ALA B 2 18.680 -2.937 -11.962 0.008 +ATOM 24 CB ALA B 2 18.492 -2.471 -11.457 0.061 +ATOM 25 CA ALA B 3 22.069 -1.140 -11.940 0.010 +ATOM 26 CB ALA B 3 22.595 -1.258 -12.578 0.098 +ATOM 27 CA ALA B 4 20.731 1.966 -10.178 0.005 +ATOM 28 CB ALA B 4 20.098 2.370 -10.315 0.009 +ATOM 29 CA ALA B 5 19.968 0.006 -7.024 0.053 +ATOM 30 CB ALA B 5 20.072 -0.566 -6.576 0.133 +ATOM 31 CA ALA B 6 23.742 -0.616 -6.852 0.008 +ATOM 32 CB ALA B 6 24.082 -0.730 -7.472 0.084 +ATOM 33 CA ALA B 7 24.093 2.347 -4.586 0.033 +ATOM 34 CB ALA B 7 23.518 2.320 -4.190 0.091 +ATOM 35 CA ALA B 8 26.664 0.388 -2.578 0.011 +ATOM 36 CB ALA B 8 26.637 -0.303 -2.187 0.178 +ATOM 37 CA ALA B 9 30.237 0.393 -4.012 0.108 +ATOM 38 CB ALA B 9 30.220 1.096 -3.930 0.120 +ATOM 39 CA ALA B 10 33.172 0.035 -1.746 0.000 +ATOM 40 CB ALA B 10 33.563 -0.650 -1.727 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1911.68 ENERGY -2.79326E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.221 0.529 0.401 0.021 +ATOM 3 CA ALA A 2 3.903 -3.772 0.000 0.015 +ATOM 4 CB ALA A 2 3.320 -4.282 -0.161 0.182 +ATOM 5 CA ALA A 3 4.912 -3.950 -3.663 0.006 +ATOM 6 CB ALA A 3 5.040 -3.505 -4.347 0.018 +ATOM 7 CA ALA A 4 8.534 -4.393 -2.567 0.012 +ATOM 8 CB ALA A 4 8.914 -4.177 -1.963 0.006 +ATOM 9 CA ALA A 5 7.951 -8.139 -2.220 0.009 +ATOM 10 CB ALA A 5 7.385 -8.505 -1.871 0.008 +ATOM 11 CA ALA A 6 6.724 -8.277 -5.819 0.006 +ATOM 12 CB ALA A 6 6.046 -7.947 -5.636 0.034 +ATOM 13 CA ALA A 7 9.869 -6.498 -6.933 0.000 +ATOM 14 CB ALA A 7 10.298 -5.861 -6.813 0.078 +ATOM 15 CA ALA A 8 11.811 -9.391 -5.466 0.003 +ATOM 16 CB ALA A 8 11.832 -9.914 -4.966 0.040 +ATOM 17 CA ALA A 9 10.180 -11.658 -8.065 0.013 +ATOM 18 CB ALA A 9 9.429 -11.671 -8.151 0.006 +ATOM 19 CA ALA A 10 12.651 -10.550 -10.718 0.015 +ATOM 20 CB ALA A 10 12.686 -9.821 -10.574 0.010 +TER +ATOM 21 CA ALA B 1 18.981 -10.571 -10.561 0.028 +ATOM 22 CB ALA B 1 19.327 -10.853 -11.193 0.007 +ATOM 23 CA ALA B 2 19.275 -6.727 -10.192 0.034 +ATOM 24 CB ALA B 2 18.873 -6.743 -9.573 0.060 +ATOM 25 CA ALA B 3 22.490 -4.883 -10.979 0.005 +ATOM 26 CB ALA B 3 22.944 -4.991 -11.554 0.018 +ATOM 27 CA ALA B 4 20.643 -1.614 -10.189 0.041 +ATOM 28 CB ALA B 4 20.282 -1.121 -10.600 0.031 +ATOM 29 CA ALA B 5 20.185 -2.945 -6.678 0.031 +ATOM 30 CB ALA B 5 19.913 -3.673 -6.670 0.097 +ATOM 31 CA ALA B 6 23.924 -3.402 -6.307 0.023 +ATOM 32 CB ALA B 6 24.106 -3.830 -6.889 0.106 +ATOM 33 CA ALA B 7 24.547 0.315 -6.839 0.039 +ATOM 34 CB ALA B 7 24.147 0.879 -6.532 0.162 +ATOM 35 CA ALA B 8 27.425 0.193 -4.290 0.037 +ATOM 36 CB ALA B 8 27.061 -0.456 -3.970 0.027 +ATOM 37 CA ALA B 9 30.879 -0.578 -5.536 0.088 +ATOM 38 CB ALA B 9 31.577 -0.602 -5.939 0.166 +ATOM 39 CA ALA B 10 33.550 1.313 -3.398 0.000 +ATOM 40 CB ALA B 10 34.193 1.168 -3.212 0.123 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1920.23 ENERGY -2.83174E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.342 0.402 0.315 0.123 +ATOM 3 CA ALA A 2 3.853 -3.761 0.000 0.025 +ATOM 4 CB ALA A 2 3.358 -4.192 -0.277 0.041 +ATOM 5 CA ALA A 3 5.542 -3.969 -3.408 0.017 +ATOM 6 CB ALA A 3 5.594 -3.319 -3.753 0.005 +ATOM 7 CA ALA A 4 9.006 -4.013 -1.813 0.000 +ATOM 8 CB ALA A 4 9.532 -3.536 -1.554 0.012 +ATOM 9 CA ALA A 5 8.028 -6.827 0.538 0.000 +ATOM 10 CB ALA A 5 7.616 -6.794 1.126 0.003 +ATOM 11 CA ALA A 6 6.535 -8.641 -2.419 0.005 +ATOM 12 CB ALA A 6 5.962 -8.719 -2.858 0.036 +ATOM 13 CA ALA A 7 9.515 -7.515 -4.411 0.002 +ATOM 14 CB ALA A 7 9.731 -6.990 -4.900 0.013 +ATOM 15 CA ALA A 8 11.764 -9.009 -1.773 0.009 +ATOM 16 CB ALA A 8 11.670 -8.934 -1.018 0.043 +ATOM 17 CA ALA A 9 10.080 -12.401 -1.975 0.013 +ATOM 18 CB ALA A 9 9.368 -12.449 -2.098 0.080 +ATOM 19 CA ALA A 10 11.611 -13.035 -5.394 0.011 +ATOM 20 CB ALA A 10 12.151 -12.830 -5.831 0.016 +TER +ATOM 21 CA ALA B 1 19.209 -13.450 -6.046 0.002 +ATOM 22 CB ALA B 1 19.523 -13.891 -6.578 0.011 +ATOM 23 CA ALA B 2 19.335 -9.761 -6.903 0.022 +ATOM 24 CB ALA B 2 18.834 -9.388 -6.500 0.030 +ATOM 25 CA ALA B 3 22.433 -8.166 -8.239 0.003 +ATOM 26 CB ALA B 3 22.550 -8.438 -8.960 0.004 +ATOM 27 CA ALA B 4 20.521 -4.968 -8.923 0.061 +ATOM 28 CB ALA B 4 19.846 -4.819 -9.168 0.018 +ATOM 29 CA ALA B 5 20.213 -4.028 -5.216 0.041 +ATOM 30 CB ALA B 5 19.658 -4.161 -4.713 0.030 +ATOM 31 CA ALA B 6 23.833 -5.244 -4.844 0.043 +ATOM 32 CB ALA B 6 23.854 -6.029 -4.793 0.127 +ATOM 33 CA ALA B 7 24.978 -2.955 -7.568 0.058 +ATOM 34 CB ALA B 7 24.751 -2.664 -8.162 0.111 +ATOM 35 CA ALA B 8 27.076 -1.150 -5.001 0.051 +ATOM 36 CB ALA B 8 27.597 -1.099 -4.393 0.156 +ATOM 37 CA ALA B 9 30.425 -1.217 -6.984 0.040 +ATOM 38 CB ALA B 9 31.066 -1.517 -7.272 0.084 +ATOM 39 CA ALA B 10 33.736 -0.347 -5.291 0.000 +ATOM 40 CB ALA B 10 34.454 -0.526 -5.397 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1930.23 ENERGY -2.98684E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.167 0.253 0.600 0.013 +ATOM 3 CA ALA A 2 3.817 -3.799 0.000 0.011 +ATOM 4 CB ALA A 2 3.592 -4.342 -0.453 0.005 +ATOM 5 CA ALA A 3 5.322 -3.879 -3.534 0.010 +ATOM 6 CB ALA A 3 5.261 -3.347 -4.059 0.049 +ATOM 7 CA ALA A 4 8.803 -3.227 -2.212 0.025 +ATOM 8 CB ALA A 4 9.029 -2.604 -2.454 0.138 +ATOM 9 CA ALA A 5 8.095 -5.402 0.840 0.036 +ATOM 10 CB ALA A 5 7.778 -4.955 1.317 0.035 +ATOM 11 CA ALA A 6 6.686 -8.051 -1.440 0.014 +ATOM 12 CB ALA A 6 6.313 -8.061 -2.091 0.130 +ATOM 13 CA ALA A 7 9.791 -8.085 -3.549 0.023 +ATOM 14 CB ALA A 7 9.930 -7.539 -4.073 0.040 +ATOM 15 CA ALA A 8 11.829 -7.818 -0.333 0.003 +ATOM 16 CB ALA A 8 11.888 -7.286 0.193 0.034 +ATOM 17 CA ALA A 9 9.519 -10.300 1.322 0.004 +ATOM 18 CB ALA A 9 8.895 -10.166 1.608 0.059 +ATOM 19 CA ALA A 10 9.883 -12.748 -1.565 0.006 +ATOM 20 CB ALA A 10 9.835 -12.359 -2.224 0.027 +TER +ATOM 21 CA ALA B 1 18.328 -13.450 -2.110 0.006 +ATOM 22 CB ALA B 1 18.383 -14.094 -2.501 0.025 +ATOM 23 CA ALA B 2 18.336 -10.328 -4.264 0.038 +ATOM 24 CB ALA B 2 18.256 -9.598 -4.072 0.054 +ATOM 25 CA ALA B 3 21.618 -9.862 -6.011 0.013 +ATOM 26 CB ALA B 3 21.848 -10.551 -6.168 0.080 +ATOM 27 CA ALA B 4 20.243 -6.803 -7.778 0.026 +ATOM 28 CB ALA B 4 19.632 -6.710 -7.462 0.048 +ATOM 29 CA ALA B 5 20.885 -4.686 -4.711 0.081 +ATOM 30 CB ALA B 5 20.306 -4.436 -4.379 0.059 +ATOM 31 CA ALA B 6 24.260 -6.272 -4.104 0.014 +ATOM 32 CB ALA B 6 24.598 -6.910 -4.110 0.017 +ATOM 33 CA ALA B 7 24.630 -4.670 -7.494 0.012 +ATOM 34 CB ALA B 7 24.119 -4.718 -8.116 0.030 +ATOM 35 CA ALA B 8 26.856 -1.927 -6.052 0.001 +ATOM 36 CB ALA B 8 27.349 -1.701 -5.428 0.037 +ATOM 37 CA ALA B 9 29.898 -3.396 -7.738 0.035 +ATOM 38 CB ALA B 9 30.191 -3.650 -8.340 0.124 +ATOM 39 CA ALA B 10 33.263 -1.728 -7.082 0.000 +ATOM 40 CB ALA B 10 33.731 -2.117 -7.464 0.129 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1936.51 ENERGY -2.77531E+01 +HELIX 1 H1 ALA 1 ALA 8 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.218 0.056 0.659 0.025 +ATOM 3 CA ALA A 2 3.765 -3.840 0.000 0.014 +ATOM 4 CB ALA A 2 3.268 -4.206 0.443 0.035 +ATOM 5 CA ALA A 3 4.784 -3.905 -3.666 0.001 +ATOM 6 CB ALA A 3 4.602 -3.401 -4.185 0.038 +ATOM 7 CA ALA A 4 8.383 -3.103 -2.593 0.014 +ATOM 8 CB ALA A 4 8.766 -2.520 -2.383 0.046 +ATOM 9 CA ALA A 5 7.790 -5.162 0.519 0.014 +ATOM 10 CB ALA A 5 7.235 -5.152 1.122 0.011 +ATOM 11 CA ALA A 6 7.004 -8.061 -1.788 0.013 +ATOM 12 CB ALA A 6 6.402 -8.496 -1.935 0.033 +ATOM 13 CA ALA A 7 10.351 -7.583 -3.641 0.019 +ATOM 14 CB ALA A 7 10.387 -6.844 -3.603 0.010 +ATOM 15 CA ALA A 8 12.181 -8.396 -0.440 0.015 +ATOM 16 CB ALA A 8 12.617 -7.993 -0.085 0.095 +ATOM 17 CA ALA A 9 9.627 -11.055 0.580 0.015 +ATOM 18 CB ALA A 9 8.904 -10.922 0.645 0.044 +ATOM 19 CA ALA A 10 10.074 -12.927 -2.748 0.030 +ATOM 20 CB ALA A 10 10.177 -12.260 -3.039 0.085 +TER +ATOM 21 CA ALA B 1 17.748 -14.115 -3.197 0.001 +ATOM 22 CB ALA B 1 18.309 -14.426 -3.508 0.006 +ATOM 23 CA ALA B 2 17.667 -10.717 -4.935 0.004 +ATOM 24 CB ALA B 2 17.312 -10.088 -4.645 0.043 +ATOM 25 CA ALA B 3 21.067 -9.453 -5.777 0.057 +ATOM 26 CB ALA B 3 21.819 -9.491 -5.972 0.050 +ATOM 27 CA ALA B 4 19.668 -6.478 -7.659 0.044 +ATOM 28 CB ALA B 4 19.212 -6.611 -8.264 0.083 +ATOM 29 CA ALA B 5 20.135 -4.199 -4.655 0.023 +ATOM 30 CB ALA B 5 19.938 -4.152 -3.967 0.031 +ATOM 31 CA ALA B 6 23.831 -5.139 -4.389 0.044 +ATOM 32 CB ALA B 6 23.744 -5.836 -4.231 0.062 +ATOM 33 CA ALA B 7 24.529 -3.640 -7.788 0.022 +ATOM 34 CB ALA B 7 23.947 -3.550 -8.338 0.031 +ATOM 35 CA ALA B 8 26.858 -1.311 -6.028 0.021 +ATOM 36 CB ALA B 8 26.516 -1.075 -5.409 0.018 +ATOM 37 CA ALA B 9 29.730 -3.682 -6.926 0.046 +ATOM 38 CB ALA B 9 29.258 -4.170 -6.803 0.030 +ATOM 39 CA ALA B 10 32.421 -1.236 -7.738 0.000 +ATOM 40 CB ALA B 10 33.124 -1.297 -7.897 0.064 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1946.51 ENERGY -2.76725E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.048 +ATOM 2 CB ALA A 1 4.136 0.512 0.411 0.048 +ATOM 3 CA ALA A 2 3.881 -3.821 0.000 0.025 +ATOM 4 CB ALA A 2 3.272 -4.058 0.392 0.002 +ATOM 5 CA ALA A 3 5.247 -3.550 -3.493 0.040 +ATOM 6 CB ALA A 3 5.060 -3.108 -4.083 0.048 +ATOM 7 CA ALA A 4 8.506 -2.357 -1.872 0.006 +ATOM 8 CB ALA A 4 8.362 -1.841 -1.418 0.086 +ATOM 9 CA ALA A 5 9.135 -5.769 -0.312 0.025 +ATOM 10 CB ALA A 5 8.853 -5.836 0.346 0.029 +ATOM 11 CA ALA A 6 7.592 -7.630 -3.244 0.014 +ATOM 12 CB ALA A 6 6.918 -7.857 -3.402 0.080 +ATOM 13 CA ALA A 7 10.610 -6.321 -5.203 0.035 +ATOM 14 CB ALA A 7 11.160 -5.870 -5.012 0.023 +ATOM 15 CA ALA A 8 12.855 -8.489 -3.123 0.003 +ATOM 16 CB ALA A 8 12.950 -8.482 -2.362 0.058 +ATOM 17 CA ALA A 9 10.605 -11.360 -3.988 0.009 +ATOM 18 CB ALA A 9 9.892 -11.382 -3.842 0.011 +ATOM 19 CA ALA A 10 11.762 -11.397 -7.571 0.045 +ATOM 20 CB ALA A 10 12.266 -11.025 -8.042 0.074 +TER +ATOM 21 CA ALA B 1 17.308 -12.604 -7.460 0.021 +ATOM 22 CB ALA B 1 17.758 -13.077 -7.810 0.019 +ATOM 23 CA ALA B 2 18.098 -8.890 -7.474 0.014 +ATOM 24 CB ALA B 2 17.854 -8.279 -7.054 0.027 +ATOM 25 CA ALA B 3 21.353 -6.956 -7.419 0.008 +ATOM 26 CB ALA B 3 22.012 -7.370 -7.504 0.032 +ATOM 27 CA ALA B 4 19.765 -3.776 -8.677 0.027 +ATOM 28 CB ALA B 4 19.033 -3.756 -8.940 0.245 +ATOM 29 CA ALA B 5 19.723 -2.553 -5.072 0.010 +ATOM 30 CB ALA B 5 19.560 -2.852 -4.378 0.109 +ATOM 31 CA ALA B 6 23.443 -3.264 -4.950 0.034 +ATOM 32 CB ALA B 6 23.696 -3.880 -5.064 0.083 +ATOM 33 CA ALA B 7 24.238 -0.437 -7.345 0.043 +ATOM 34 CB ALA B 7 23.898 0.153 -7.452 0.054 +ATOM 35 CA ALA B 8 26.900 0.728 -4.980 0.044 +ATOM 36 CB ALA B 8 26.486 0.816 -4.373 0.032 +ATOM 37 CA ALA B 9 29.473 -1.843 -6.187 0.031 +ATOM 38 CB ALA B 9 28.957 -2.203 -6.510 0.021 +ATOM 39 CA ALA B 10 32.261 0.699 -6.936 0.000 +ATOM 40 CB ALA B 10 32.965 0.391 -6.642 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1956.51 ENERGY -2.11333E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.221 0.194 0.603 0.034 +ATOM 3 CA ALA A 2 3.990 -3.758 0.000 0.002 +ATOM 4 CB ALA A 2 3.311 -4.064 0.170 0.027 +ATOM 5 CA ALA A 3 5.330 -3.673 -3.566 0.010 +ATOM 6 CB ALA A 3 5.171 -3.222 -4.111 0.047 +ATOM 7 CA ALA A 4 9.041 -3.193 -2.488 0.007 +ATOM 8 CB ALA A 4 9.461 -2.760 -2.086 0.049 +ATOM 9 CA ALA A 5 9.035 -6.679 -0.894 0.011 +ATOM 10 CB ALA A 5 8.599 -7.167 -0.631 0.005 +ATOM 11 CA ALA A 6 7.624 -7.838 -4.211 0.002 +ATOM 12 CB ALA A 6 6.987 -7.811 -4.588 0.007 +ATOM 13 CA ALA A 7 10.166 -5.639 -6.000 0.052 +ATOM 14 CB ALA A 7 10.043 -4.902 -5.891 0.163 +ATOM 15 CA ALA A 8 12.991 -8.019 -4.948 0.022 +ATOM 16 CB ALA A 8 13.557 -7.843 -4.502 0.009 +ATOM 17 CA ALA A 9 11.074 -10.841 -6.602 0.029 +ATOM 18 CB ALA A 9 10.473 -11.197 -6.520 0.048 +ATOM 19 CA ALA A 10 12.286 -9.906 -10.090 0.013 +ATOM 20 CB ALA A 10 12.942 -9.716 -10.397 0.030 +TER +ATOM 21 CA ALA B 1 17.441 -11.460 -9.097 0.012 +ATOM 22 CB ALA B 1 17.651 -12.131 -9.153 0.080 +ATOM 23 CA ALA B 2 17.542 -7.644 -9.340 0.007 +ATOM 24 CB ALA B 2 16.891 -7.436 -9.159 0.048 +ATOM 25 CA ALA B 3 20.984 -6.269 -8.705 0.014 +ATOM 26 CB ALA B 3 21.688 -6.531 -8.857 0.019 +ATOM 27 CA ALA B 4 19.712 -2.666 -9.191 0.041 +ATOM 28 CB ALA B 4 19.096 -2.247 -9.403 0.059 +ATOM 29 CA ALA B 5 18.731 -2.271 -5.579 0.038 +ATOM 30 CB ALA B 5 18.723 -2.850 -5.144 0.138 +ATOM 31 CA ALA B 6 22.340 -2.506 -4.460 0.076 +ATOM 32 CB ALA B 6 22.743 -2.897 -4.948 0.052 +ATOM 33 CA ALA B 7 23.183 0.676 -6.393 0.021 +ATOM 34 CB ALA B 7 22.652 0.899 -5.887 0.037 +ATOM 35 CA ALA B 8 26.201 1.400 -4.312 0.031 +ATOM 36 CB ALA B 8 26.585 1.176 -3.790 0.087 +ATOM 37 CA ALA B 9 28.902 -0.698 -5.986 0.067 +ATOM 38 CB ALA B 9 28.927 -0.812 -6.694 0.055 +ATOM 39 CA ALA B 10 32.663 -0.437 -6.056 0.000 +ATOM 40 CB ALA B 10 32.739 -1.205 -6.137 0.085 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1963.11 ENERGY -1.59825E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.195 0.291 0.586 0.084 +ATOM 3 CA ALA A 2 3.890 -3.807 0.000 0.020 +ATOM 4 CB ALA A 2 3.256 -4.283 -0.040 0.023 +ATOM 5 CA ALA A 3 4.911 -3.878 -3.669 0.016 +ATOM 6 CB ALA A 3 4.480 -3.299 -3.888 0.039 +ATOM 7 CA ALA A 4 8.476 -3.520 -2.499 0.012 +ATOM 8 CB ALA A 4 8.292 -3.184 -1.861 0.027 +ATOM 9 CA ALA A 5 8.629 -7.225 -1.751 0.010 +ATOM 10 CB ALA A 5 8.259 -7.105 -1.109 0.033 +ATOM 11 CA ALA A 6 6.681 -7.986 -4.915 0.028 +ATOM 12 CB ALA A 6 5.937 -7.903 -4.686 0.055 +ATOM 13 CA ALA A 7 9.231 -6.148 -6.992 0.011 +ATOM 14 CB ALA A 7 9.618 -5.518 -6.996 0.021 +ATOM 15 CA ALA A 8 12.105 -7.626 -5.036 0.011 +ATOM 16 CB ALA A 8 12.181 -7.725 -4.327 0.033 +ATOM 17 CA ALA A 9 11.063 -10.908 -6.688 0.022 +ATOM 18 CB ALA A 9 10.389 -11.340 -6.717 0.025 +ATOM 19 CA ALA A 10 11.292 -9.339 -10.140 0.005 +ATOM 20 CB ALA A 10 11.501 -8.613 -10.162 0.047 +TER +ATOM 21 CA ALA B 1 17.053 -11.771 -9.766 0.009 +ATOM 22 CB ALA B 1 17.797 -11.588 -9.862 0.051 +ATOM 23 CA ALA B 2 16.698 -7.994 -9.631 0.014 +ATOM 24 CB ALA B 2 16.150 -7.871 -9.089 0.013 +ATOM 25 CA ALA B 3 20.052 -6.417 -8.853 0.011 +ATOM 26 CB ALA B 3 20.685 -6.821 -8.888 0.022 +ATOM 27 CA ALA B 4 18.803 -2.910 -9.437 0.052 +ATOM 28 CB ALA B 4 18.380 -2.945 -9.994 0.014 +ATOM 29 CA ALA B 5 17.264 -2.888 -5.883 0.032 +ATOM 30 CB ALA B 5 16.773 -3.359 -5.794 0.019 +ATOM 31 CA ALA B 6 20.760 -2.396 -4.401 0.063 +ATOM 32 CB ALA B 6 21.516 -2.534 -4.442 0.092 +ATOM 33 CA ALA B 7 21.964 0.764 -6.218 0.090 +ATOM 34 CB ALA B 7 21.929 0.973 -5.431 0.073 +ATOM 35 CA ALA B 8 25.402 0.841 -4.625 0.003 +ATOM 36 CB ALA B 8 25.334 0.817 -3.986 0.106 +ATOM 37 CA ALA B 9 28.174 -1.043 -6.480 0.014 +ATOM 38 CB ALA B 9 28.118 -0.696 -7.106 0.051 +ATOM 39 CA ALA B 10 31.870 -1.313 -5.867 0.000 +ATOM 40 CB ALA B 10 32.055 -2.057 -5.953 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1973.11 ENERGY -2.48145E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.251 0.280 0.530 0.051 +ATOM 3 CA ALA A 2 4.080 -3.803 0.000 0.036 +ATOM 4 CB ALA A 2 3.627 -4.369 0.200 0.020 +ATOM 5 CA ALA A 3 4.297 -4.013 -3.747 0.046 +ATOM 6 CB ALA A 3 4.144 -3.970 -4.500 0.031 +ATOM 7 CA ALA A 4 8.094 -3.958 -3.558 0.007 +ATOM 8 CB ALA A 4 8.552 -3.751 -3.020 0.012 +ATOM 9 CA ALA A 5 8.132 -6.959 -1.264 0.009 +ATOM 10 CB ALA A 5 7.579 -7.229 -0.818 0.032 +ATOM 11 CA ALA A 6 6.682 -8.987 -4.150 0.011 +ATOM 12 CB ALA A 6 5.981 -8.883 -4.435 0.005 +ATOM 13 CA ALA A 7 8.806 -7.006 -6.622 0.003 +ATOM 14 CB ALA A 7 8.518 -6.319 -6.740 0.030 +ATOM 15 CA ALA A 8 11.828 -8.116 -4.717 0.006 +ATOM 16 CB ALA A 8 12.292 -7.995 -4.139 0.091 +ATOM 17 CA ALA A 9 10.296 -11.558 -3.978 0.004 +ATOM 18 CB ALA A 9 9.636 -11.794 -3.828 0.058 +ATOM 19 CA ALA A 10 10.503 -12.642 -7.603 0.014 +ATOM 20 CB ALA A 10 10.760 -11.900 -7.590 0.018 +TER +ATOM 21 CA ALA B 1 16.143 -13.912 -8.558 0.009 +ATOM 22 CB ALA B 1 16.823 -13.909 -8.530 0.003 +ATOM 23 CA ALA B 2 16.811 -10.221 -8.662 0.020 +ATOM 24 CB ALA B 2 16.203 -9.815 -8.517 0.100 +ATOM 25 CA ALA B 3 19.597 -7.886 -7.535 0.010 +ATOM 26 CB ALA B 3 20.192 -8.101 -7.249 0.058 +ATOM 27 CA ALA B 4 17.967 -5.112 -9.562 0.002 +ATOM 28 CB ALA B 4 17.383 -4.893 -9.979 0.052 +ATOM 29 CA ALA B 5 16.489 -3.548 -6.444 0.010 +ATOM 30 CB ALA B 5 15.883 -3.752 -6.012 0.039 +ATOM 31 CA ALA B 6 19.741 -4.122 -4.775 0.020 +ATOM 32 CB ALA B 6 20.208 -4.508 -5.250 0.128 +ATOM 33 CA ALA B 7 21.078 -1.493 -7.118 0.034 +ATOM 34 CB ALA B 7 20.904 -0.816 -7.483 0.065 +ATOM 35 CA ALA B 8 24.385 -0.942 -5.416 0.067 +ATOM 36 CB ALA B 8 24.155 -0.968 -4.700 0.060 +ATOM 37 CA ALA B 9 27.087 -2.718 -7.314 0.014 +ATOM 38 CB ALA B 9 26.867 -2.536 -7.985 0.012 +ATOM 39 CA ALA B 10 30.572 -2.652 -5.812 0.000 +ATOM 40 CB ALA B 10 30.856 -3.292 -6.028 0.210 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1983.11 ENERGY -2.05748E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.232 0.261 0.543 0.147 +ATOM 3 CA ALA A 2 3.602 -3.801 0.000 0.017 +ATOM 4 CB ALA A 2 3.249 -4.432 -0.166 0.086 +ATOM 5 CA ALA A 3 3.392 -3.838 -3.833 0.004 +ATOM 6 CB ALA A 3 2.962 -3.565 -4.402 0.006 +ATOM 7 CA ALA A 4 7.104 -3.582 -4.128 0.006 +ATOM 8 CB ALA A 4 7.463 -3.122 -4.533 0.059 +ATOM 9 CA ALA A 5 7.600 -5.548 -0.893 0.015 +ATOM 10 CB ALA A 5 7.416 -5.552 -0.182 0.111 +ATOM 11 CA ALA A 6 5.582 -8.444 -2.334 0.080 +ATOM 12 CB ALA A 6 4.846 -8.532 -2.528 0.027 +ATOM 13 CA ALA A 7 7.576 -8.144 -5.555 0.002 +ATOM 14 CB ALA A 7 7.709 -7.481 -5.879 0.020 +ATOM 15 CA ALA A 8 10.799 -8.381 -3.523 0.024 +ATOM 16 CB ALA A 8 10.770 -7.840 -3.035 0.021 +ATOM 17 CA ALA A 9 9.239 -11.161 -1.427 0.000 +ATOM 18 CB ALA A 9 8.648 -10.893 -1.044 0.005 +ATOM 19 CA ALA A 10 8.944 -13.397 -4.528 0.008 +ATOM 20 CB ALA A 10 9.004 -13.484 -5.226 0.046 +TER +ATOM 21 CA ALA B 1 16.172 -15.148 -5.350 0.007 +ATOM 22 CB ALA B 1 16.888 -15.119 -5.602 0.066 +ATOM 23 CA ALA B 2 15.119 -12.089 -7.329 0.008 +ATOM 24 CB ALA B 2 14.385 -11.969 -7.390 0.023 +ATOM 25 CA ALA B 3 17.811 -9.368 -6.809 0.019 +ATOM 26 CB ALA B 3 18.454 -9.591 -6.925 0.025 +ATOM 27 CA ALA B 4 16.410 -6.589 -8.974 0.007 +ATOM 28 CB ALA B 4 16.282 -6.050 -9.463 0.045 +ATOM 29 CA ALA B 5 14.720 -4.904 -5.971 0.024 +ATOM 30 CB ALA B 5 14.240 -5.361 -5.674 0.049 +ATOM 31 CA ALA B 6 17.973 -4.268 -4.219 0.069 +ATOM 32 CB ALA B 6 18.505 -4.758 -3.883 0.034 +ATOM 33 CA ALA B 7 19.981 -3.617 -7.291 0.029 +ATOM 34 CB ALA B 7 19.652 -3.020 -7.443 0.003 +ATOM 35 CA ALA B 8 22.983 -1.568 -6.037 0.081 +ATOM 36 CB ALA B 8 22.873 -1.118 -5.412 0.014 +ATOM 37 CA ALA B 9 25.367 -4.574 -5.834 0.032 +ATOM 38 CB ALA B 9 24.911 -5.067 -6.342 0.075 +ATOM 39 CA ALA B 10 28.382 -2.408 -6.327 0.000 +ATOM 40 CB ALA B 10 28.825 -2.356 -6.986 0.103 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 1993.11 ENERGY -3.09616E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.242 0.130 0.558 0.045 +ATOM 3 CA ALA A 2 3.869 -3.783 0.000 0.043 +ATOM 4 CB ALA A 2 3.286 -4.254 0.232 0.062 +ATOM 5 CA ALA A 3 3.163 -3.907 -3.752 0.005 +ATOM 6 CB ALA A 3 2.481 -3.752 -4.148 0.005 +ATOM 7 CA ALA A 4 6.741 -2.987 -4.542 0.026 +ATOM 8 CB ALA A 4 7.193 -2.420 -4.560 0.012 +ATOM 9 CA ALA A 5 8.044 -5.514 -1.996 0.009 +ATOM 10 CB ALA A 5 7.975 -5.814 -1.339 0.038 +ATOM 11 CA ALA A 6 5.718 -8.137 -3.398 0.012 +ATOM 12 CB ALA A 6 5.011 -7.979 -3.298 0.019 +ATOM 13 CA ALA A 7 7.464 -7.831 -6.793 0.013 +ATOM 14 CB ALA A 7 7.453 -7.172 -7.220 0.065 +ATOM 15 CA ALA A 8 10.868 -8.364 -5.233 0.002 +ATOM 16 CB ALA A 8 11.187 -7.855 -4.794 0.009 +ATOM 17 CA ALA A 9 9.478 -11.143 -3.164 0.023 +ATOM 18 CB ALA A 9 9.143 -10.664 -2.723 0.049 +ATOM 19 CA ALA A 10 9.256 -13.298 -6.270 0.017 +ATOM 20 CB ALA A 10 8.821 -13.330 -6.929 0.069 +TER +ATOM 21 CA ALA B 1 15.542 -14.352 -7.364 0.001 +ATOM 22 CB ALA B 1 15.995 -14.401 -7.970 0.036 +ATOM 23 CA ALA B 2 14.431 -10.782 -7.940 0.018 +ATOM 24 CB ALA B 2 13.924 -10.337 -7.543 0.052 +ATOM 25 CA ALA B 3 17.596 -8.680 -8.251 0.017 +ATOM 26 CB ALA B 3 18.128 -9.137 -8.466 0.030 +ATOM 27 CA ALA B 4 15.701 -5.875 -9.967 0.020 +ATOM 28 CB ALA B 4 15.354 -6.509 -9.981 0.047 +ATOM 29 CA ALA B 5 14.324 -4.590 -6.610 0.021 +ATOM 30 CB ALA B 5 13.682 -4.849 -6.430 0.013 +ATOM 31 CA ALA B 6 17.689 -5.286 -4.998 0.055 +ATOM 32 CB ALA B 6 17.988 -5.929 -4.928 0.009 +ATOM 33 CA ALA B 7 19.453 -2.863 -7.363 0.057 +ATOM 34 CB ALA B 7 19.154 -2.270 -7.724 0.139 +ATOM 35 CA ALA B 8 21.473 -0.475 -5.298 0.082 +ATOM 36 CB ALA B 8 21.289 -0.439 -4.580 0.017 +ATOM 37 CA ALA B 9 24.156 -3.224 -5.083 0.055 +ATOM 38 CB ALA B 9 23.552 -3.654 -4.834 0.028 +ATOM 39 CA ALA B 10 27.217 -3.185 -7.307 0.000 +ATOM 40 CB ALA B 10 27.589 -3.416 -7.894 0.085 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2003.11 ENERGY -2.89537E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.042 +ATOM 2 CB ALA A 1 4.160 0.278 0.575 0.058 +ATOM 3 CA ALA A 2 3.792 -3.825 0.000 0.002 +ATOM 4 CB ALA A 2 3.260 -3.768 0.470 0.061 +ATOM 5 CA ALA A 3 2.646 -3.790 -3.644 0.004 +ATOM 6 CB ALA A 3 2.456 -3.592 -4.296 0.007 +ATOM 7 CA ALA A 4 6.170 -2.768 -4.562 0.001 +ATOM 8 CB ALA A 4 6.522 -2.128 -4.339 0.036 +ATOM 9 CA ALA A 5 7.245 -6.063 -2.951 0.038 +ATOM 10 CB ALA A 5 6.934 -5.814 -2.322 0.007 +ATOM 11 CA ALA A 6 4.892 -7.738 -5.388 0.005 +ATOM 12 CB ALA A 6 4.146 -7.857 -5.247 0.016 +ATOM 13 CA ALA A 7 6.695 -6.029 -8.246 0.008 +ATOM 14 CB ALA A 7 6.439 -5.390 -8.312 0.009 +ATOM 15 CA ALA A 8 10.019 -7.027 -6.706 0.030 +ATOM 16 CB ALA A 8 10.253 -6.626 -6.150 0.018 +ATOM 17 CA ALA A 9 8.789 -10.572 -6.360 0.011 +ATOM 18 CB ALA A 9 8.151 -10.721 -6.007 0.018 +ATOM 19 CA ALA A 10 9.091 -10.938 -10.146 0.014 +ATOM 20 CB ALA A 10 9.139 -10.349 -10.586 0.036 +TER +ATOM 21 CA ALA B 1 13.793 -12.152 -10.566 0.006 +ATOM 22 CB ALA B 1 14.088 -12.573 -11.081 0.026 +ATOM 23 CA ALA B 2 13.914 -8.391 -10.888 0.036 +ATOM 24 CB ALA B 2 13.306 -8.021 -10.555 0.100 +ATOM 25 CA ALA B 3 16.921 -6.214 -10.413 0.035 +ATOM 26 CB ALA B 3 17.346 -6.105 -11.052 0.159 +ATOM 27 CA ALA B 4 15.216 -2.841 -10.971 0.014 +ATOM 28 CB ALA B 4 14.887 -3.102 -11.573 0.044 +ATOM 29 CA ALA B 5 13.913 -2.527 -7.418 0.060 +ATOM 30 CB ALA B 5 13.366 -2.935 -7.130 0.046 +ATOM 31 CA ALA B 6 17.448 -3.523 -6.370 0.002 +ATOM 32 CB ALA B 6 17.799 -4.049 -6.768 0.008 +ATOM 33 CA ALA B 7 18.683 0.041 -7.245 0.041 +ATOM 34 CB ALA B 7 18.281 0.657 -7.038 0.161 +ATOM 35 CA ALA B 8 20.235 -0.322 -3.852 0.065 +ATOM 36 CB ALA B 8 19.961 -0.117 -3.182 0.127 +ATOM 37 CA ALA B 9 21.969 -3.512 -5.044 0.012 +ATOM 38 CB ALA B 9 21.266 -3.774 -4.781 0.001 +ATOM 39 CA ALA B 10 24.900 -1.550 -6.543 0.000 +ATOM 40 CB ALA B 10 25.189 -0.978 -6.897 0.037 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2010.65 ENERGY -2.13572E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 3.962 0.648 0.445 0.051 +ATOM 3 CA ALA A 2 3.828 -3.799 0.000 0.039 +ATOM 4 CB ALA A 2 3.394 -4.433 0.000 0.047 +ATOM 5 CA ALA A 3 2.933 -3.776 -3.645 0.027 +ATOM 6 CB ALA A 3 2.567 -3.147 -3.536 0.054 +ATOM 7 CA ALA A 4 6.605 -3.398 -4.539 0.016 +ATOM 8 CB ALA A 4 7.095 -2.845 -4.706 0.094 +ATOM 9 CA ALA A 5 7.328 -6.564 -2.579 0.001 +ATOM 10 CB ALA A 5 7.185 -6.672 -1.800 0.016 +ATOM 11 CA ALA A 6 4.816 -8.389 -4.636 0.005 +ATOM 12 CB ALA A 6 4.113 -8.419 -4.549 0.032 +ATOM 13 CA ALA A 7 6.070 -6.633 -7.699 0.026 +ATOM 14 CB ALA A 7 5.767 -5.959 -7.744 0.038 +ATOM 15 CA ALA A 8 9.650 -7.176 -6.601 0.004 +ATOM 16 CB ALA A 8 10.090 -7.063 -5.988 0.001 +ATOM 17 CA ALA A 9 9.208 -10.899 -6.829 0.005 +ATOM 18 CB ALA A 9 8.746 -11.477 -6.758 0.004 +ATOM 19 CA ALA A 10 9.085 -10.973 -10.643 0.002 +ATOM 20 CB ALA A 10 9.078 -10.388 -11.063 0.039 +TER +ATOM 21 CA ALA B 1 13.781 -11.644 -10.410 0.009 +ATOM 22 CB ALA B 1 14.525 -12.016 -10.380 0.021 +ATOM 23 CA ALA B 2 13.519 -7.993 -11.434 0.019 +ATOM 24 CB ALA B 2 12.987 -7.903 -10.914 0.008 +ATOM 25 CA ALA B 3 16.764 -6.174 -10.659 0.010 +ATOM 26 CB ALA B 3 17.470 -6.114 -10.971 0.056 +ATOM 27 CA ALA B 4 15.118 -2.910 -11.771 0.002 +ATOM 28 CB ALA B 4 14.529 -2.824 -12.183 0.128 +ATOM 29 CA ALA B 5 13.635 -2.846 -8.345 0.070 +ATOM 30 CB ALA B 5 13.121 -3.303 -8.710 0.120 +ATOM 31 CA ALA B 6 17.128 -3.604 -7.034 0.032 +ATOM 32 CB ALA B 6 17.705 -4.149 -7.154 0.039 +ATOM 33 CA ALA B 7 19.048 -0.423 -6.424 0.005 +ATOM 34 CB ALA B 7 18.704 0.133 -6.734 0.065 +ATOM 35 CA ALA B 8 19.994 -0.349 -2.819 0.017 +ATOM 36 CB ALA B 8 19.491 -0.361 -2.337 0.042 +ATOM 37 CA ALA B 9 22.206 -3.378 -3.371 0.017 +ATOM 38 CB ALA B 9 21.872 -3.945 -3.771 0.191 +ATOM 39 CA ALA B 10 23.779 -2.409 -6.661 0.000 +ATOM 40 CB ALA B 10 23.388 -2.617 -7.232 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2020.65 ENERGY -2.47276E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.297 0.190 0.463 0.049 +ATOM 3 CA ALA A 2 3.780 -3.778 0.000 0.009 +ATOM 4 CB ALA A 2 3.230 -4.037 0.472 0.079 +ATOM 5 CA ALA A 3 2.845 -3.738 -3.695 0.010 +ATOM 6 CB ALA A 3 2.598 -3.676 -4.378 0.020 +ATOM 7 CA ALA A 4 6.452 -2.989 -4.647 0.022 +ATOM 8 CB ALA A 4 6.681 -2.240 -4.714 0.078 +ATOM 9 CA ALA A 5 7.552 -5.903 -2.435 0.020 +ATOM 10 CB ALA A 5 7.478 -5.903 -1.669 0.085 +ATOM 11 CA ALA A 6 4.753 -8.036 -3.882 0.041 +ATOM 12 CB ALA A 6 4.161 -8.153 -3.497 0.049 +ATOM 13 CA ALA A 7 5.638 -6.756 -7.387 0.014 +ATOM 14 CB ALA A 7 5.592 -5.995 -7.558 0.118 +ATOM 15 CA ALA A 8 9.255 -7.674 -6.910 0.035 +ATOM 16 CB ALA A 8 9.745 -7.503 -6.355 0.039 +ATOM 17 CA ALA A 9 8.175 -11.329 -6.643 0.024 +ATOM 18 CB ALA A 9 7.810 -11.886 -6.400 0.040 +ATOM 19 CA ALA A 10 8.086 -11.592 -10.375 0.031 +ATOM 20 CB ALA A 10 8.225 -11.053 -10.836 0.037 +TER +ATOM 21 CA ALA B 1 14.151 -11.210 -11.021 0.076 +ATOM 22 CB ALA B 1 14.445 -11.052 -11.668 0.051 +ATOM 23 CA ALA B 2 13.299 -7.445 -10.864 0.059 +ATOM 24 CB ALA B 2 12.914 -6.920 -10.548 0.013 +ATOM 25 CA ALA B 3 16.830 -6.238 -10.965 0.013 +ATOM 26 CB ALA B 3 17.387 -6.802 -10.977 0.034 +ATOM 27 CA ALA B 4 15.735 -2.758 -12.161 0.008 +ATOM 28 CB ALA B 4 15.353 -2.604 -12.752 0.001 +ATOM 29 CA ALA B 5 13.517 -2.142 -9.184 0.010 +ATOM 30 CB ALA B 5 12.827 -2.002 -9.021 0.010 +ATOM 31 CA ALA B 6 15.760 -4.108 -6.951 0.011 +ATOM 32 CB ALA B 6 15.915 -4.761 -7.316 0.141 +ATOM 33 CA ALA B 7 17.636 -0.795 -6.363 0.003 +ATOM 34 CB ALA B 7 17.074 -0.645 -6.765 0.083 +ATOM 35 CA ALA B 8 19.165 -0.403 -2.962 0.006 +ATOM 36 CB ALA B 8 18.849 0.014 -2.336 0.006 +ATOM 37 CA ALA B 9 21.083 -3.723 -3.387 0.009 +ATOM 38 CB ALA B 9 21.098 -4.388 -3.657 0.014 +ATOM 39 CA ALA B 10 23.267 -2.698 -6.311 0.000 +ATOM 40 CB ALA B 10 22.967 -3.074 -6.863 0.065 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2029.39 ENERGY -2.79696E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.140 0.033 0.691 0.023 +ATOM 3 CA ALA A 2 3.699 -3.722 0.000 0.016 +ATOM 4 CB ALA A 2 3.600 -4.333 0.508 0.065 +ATOM 5 CA ALA A 3 2.598 -3.722 -3.607 0.012 +ATOM 6 CB ALA A 3 1.951 -3.540 -3.910 0.013 +ATOM 7 CA ALA A 4 6.123 -3.035 -4.759 0.005 +ATOM 8 CB ALA A 4 6.300 -2.325 -4.857 0.026 +ATOM 9 CA ALA A 5 7.457 -5.902 -2.759 0.016 +ATOM 10 CB ALA A 5 7.487 -5.606 -2.045 0.078 +ATOM 11 CA ALA A 6 4.912 -8.264 -4.240 0.035 +ATOM 12 CB ALA A 6 4.435 -8.192 -3.661 0.015 +ATOM 13 CA ALA A 7 5.596 -6.849 -7.712 0.021 +ATOM 14 CB ALA A 7 5.268 -6.216 -7.546 0.011 +ATOM 15 CA ALA A 8 9.242 -7.644 -7.210 0.007 +ATOM 16 CB ALA A 8 9.849 -7.492 -6.665 0.063 +ATOM 17 CA ALA A 9 8.374 -11.326 -6.549 0.008 +ATOM 18 CB ALA A 9 7.949 -11.805 -6.183 0.084 +ATOM 19 CA ALA A 10 7.010 -11.763 -10.078 0.009 +ATOM 20 CB ALA A 10 7.040 -11.317 -10.597 0.007 +TER +ATOM 21 CA ALA B 1 14.647 -12.013 -10.723 0.007 +ATOM 22 CB ALA B 1 15.047 -12.409 -11.140 0.006 +ATOM 23 CA ALA B 2 13.272 -8.554 -11.337 0.012 +ATOM 24 CB ALA B 2 12.777 -8.612 -10.807 0.052 +ATOM 25 CA ALA B 3 16.235 -6.644 -10.060 0.002 +ATOM 26 CB ALA B 3 16.750 -7.199 -10.100 0.051 +ATOM 27 CA ALA B 4 15.035 -3.298 -11.329 0.013 +ATOM 28 CB ALA B 4 14.565 -3.196 -11.935 0.044 +ATOM 29 CA ALA B 5 12.570 -3.045 -8.480 0.003 +ATOM 30 CB ALA B 5 12.182 -3.731 -8.244 0.151 +ATOM 31 CA ALA B 6 15.463 -3.865 -6.168 0.005 +ATOM 32 CB ALA B 6 15.801 -4.368 -6.631 0.096 +ATOM 33 CA ALA B 7 17.414 -0.792 -7.381 0.073 +ATOM 34 CB ALA B 7 17.348 -0.094 -7.694 0.046 +ATOM 35 CA ALA B 8 17.793 -0.905 -3.619 0.022 +ATOM 36 CB ALA B 8 17.173 -1.338 -3.361 0.200 +ATOM 37 CA ALA B 9 20.316 -3.737 -3.933 0.006 +ATOM 38 CB ALA B 9 19.871 -4.342 -4.153 0.057 +ATOM 39 CA ALA B 10 23.699 -2.738 -5.322 0.000 +ATOM 40 CB ALA B 10 23.810 -2.377 -5.934 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2036.45 ENERGY -3.24077E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.343 0.415 0.292 0.032 +ATOM 3 CA ALA A 2 4.194 -3.800 0.000 0.015 +ATOM 4 CB ALA A 2 3.789 -4.272 0.415 0.119 +ATOM 5 CA ALA A 3 2.310 -3.871 -3.269 0.018 +ATOM 6 CB ALA A 3 1.792 -3.465 -3.521 0.072 +ATOM 7 CA ALA A 4 5.527 -3.507 -5.245 0.032 +ATOM 8 CB ALA A 4 5.877 -2.902 -5.360 0.001 +ATOM 9 CA ALA A 5 7.249 -5.914 -2.839 0.001 +ATOM 10 CB ALA A 5 7.318 -5.613 -2.157 0.022 +ATOM 11 CA ALA A 6 4.900 -8.618 -4.039 0.013 +ATOM 12 CB ALA A 6 4.199 -8.510 -4.024 0.042 +ATOM 13 CA ALA A 7 5.341 -7.486 -7.590 0.040 +ATOM 14 CB ALA A 7 5.379 -6.775 -7.772 0.076 +ATOM 15 CA ALA A 8 9.040 -8.195 -7.433 0.005 +ATOM 16 CB ALA A 8 9.250 -8.006 -6.746 0.063 +ATOM 17 CA ALA A 9 8.231 -11.477 -5.714 0.032 +ATOM 18 CB ALA A 9 7.925 -11.173 -5.103 0.024 +ATOM 19 CA ALA A 10 6.076 -12.394 -8.658 0.004 +ATOM 20 CB ALA A 10 5.875 -11.988 -9.193 0.010 +TER +ATOM 21 CA ALA B 1 13.881 -13.647 -9.350 0.008 +ATOM 22 CB ALA B 1 14.274 -13.913 -9.878 0.051 +ATOM 23 CA ALA B 2 13.155 -9.989 -10.113 0.002 +ATOM 24 CB ALA B 2 12.693 -9.588 -9.627 0.037 +ATOM 25 CA ALA B 3 16.086 -7.741 -9.371 0.012 +ATOM 26 CB ALA B 3 16.566 -7.226 -9.608 0.052 +ATOM 27 CA ALA B 4 14.334 -4.836 -11.137 0.016 +ATOM 28 CB ALA B 4 13.911 -5.112 -11.652 0.048 +ATOM 29 CA ALA B 5 12.040 -4.141 -8.161 0.012 +ATOM 30 CB ALA B 5 11.469 -4.517 -7.922 0.008 +ATOM 31 CA ALA B 6 14.846 -4.905 -5.766 0.005 +ATOM 32 CB ALA B 6 15.466 -5.356 -5.867 0.106 +ATOM 33 CA ALA B 7 16.427 -1.991 -7.726 0.017 +ATOM 34 CB ALA B 7 15.784 -1.844 -8.056 0.057 +ATOM 35 CA ALA B 8 18.206 -0.593 -4.695 0.103 +ATOM 36 CB ALA B 8 18.125 -0.505 -3.950 0.070 +ATOM 37 CA ALA B 9 19.511 -3.993 -3.768 0.072 +ATOM 38 CB ALA B 9 19.534 -4.709 -4.200 0.081 +ATOM 39 CA ALA B 10 22.653 -2.182 -4.964 0.000 +ATOM 40 CB ALA B 10 23.130 -1.735 -5.366 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2042.32 ENERGY -3.37247E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.196 0.513 0.377 0.036 +ATOM 3 CA ALA A 2 3.758 -3.814 0.000 0.011 +ATOM 4 CB ALA A 2 3.596 -4.269 0.606 0.013 +ATOM 5 CA ALA A 3 1.711 -4.048 -3.236 0.021 +ATOM 6 CB ALA A 3 1.220 -3.594 -3.468 0.034 +ATOM 7 CA ALA A 4 4.829 -3.103 -5.201 0.003 +ATOM 8 CB ALA A 4 5.216 -2.517 -5.072 0.057 +ATOM 9 CA ALA A 5 6.604 -5.794 -3.129 0.018 +ATOM 10 CB ALA A 5 6.692 -5.665 -2.409 0.057 +ATOM 11 CA ALA A 6 3.699 -8.128 -3.966 0.008 +ATOM 12 CB ALA A 6 2.955 -8.329 -3.867 0.131 +ATOM 13 CA ALA A 7 4.173 -7.529 -7.684 0.031 +ATOM 14 CB ALA A 7 4.107 -6.832 -7.979 0.050 +ATOM 15 CA ALA A 8 7.867 -8.293 -7.177 0.021 +ATOM 16 CB ALA A 8 8.388 -7.918 -6.805 0.040 +ATOM 17 CA ALA A 9 7.054 -11.512 -5.243 0.009 +ATOM 18 CB ALA A 9 6.523 -11.611 -4.744 0.116 +ATOM 19 CA ALA A 10 4.818 -12.541 -8.194 0.003 +ATOM 20 CB ALA A 10 4.620 -12.040 -8.712 0.005 +TER +ATOM 21 CA ALA B 1 12.175 -14.085 -8.588 0.013 +ATOM 22 CB ALA B 1 12.808 -14.151 -9.005 0.009 +ATOM 23 CA ALA B 2 12.641 -10.423 -9.606 0.039 +ATOM 24 CB ALA B 2 12.023 -10.003 -9.438 0.032 +ATOM 25 CA ALA B 3 15.082 -7.553 -9.030 0.005 +ATOM 26 CB ALA B 3 15.809 -7.778 -9.049 0.047 +ATOM 27 CA ALA B 4 13.103 -4.980 -11.022 0.036 +ATOM 28 CB ALA B 4 12.764 -5.069 -11.693 0.005 +ATOM 29 CA ALA B 5 10.962 -4.023 -7.977 0.014 +ATOM 30 CB ALA B 5 10.195 -4.040 -7.858 0.043 +ATOM 31 CA ALA B 6 13.848 -4.520 -5.558 0.002 +ATOM 32 CB ALA B 6 13.979 -5.248 -5.346 0.037 +ATOM 33 CA ALA B 7 15.833 -1.930 -7.441 0.011 +ATOM 34 CB ALA B 7 15.778 -1.446 -8.051 0.088 +ATOM 35 CA ALA B 8 17.365 -0.180 -4.474 0.020 +ATOM 36 CB ALA B 8 17.105 0.069 -3.820 0.088 +ATOM 37 CA ALA B 9 18.977 -3.418 -3.386 0.059 +ATOM 38 CB ALA B 9 18.865 -3.438 -4.161 0.100 +ATOM 39 CA ALA B 10 22.042 -1.442 -4.598 0.000 +ATOM 40 CB ALA B 10 21.782 -1.593 -5.295 0.124 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2050.96 ENERGY -3.97017E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.278 0.290 0.563 0.105 +ATOM 3 CA ALA A 2 3.908 -3.752 0.000 0.008 +ATOM 4 CB ALA A 2 3.584 -4.153 0.535 0.005 +ATOM 5 CA ALA A 3 1.858 -4.127 -3.158 0.020 +ATOM 6 CB ALA A 3 1.276 -3.869 -3.431 0.015 +ATOM 7 CA ALA A 4 4.993 -4.562 -5.242 0.013 +ATOM 8 CB ALA A 4 5.361 -4.053 -5.568 0.044 +ATOM 9 CA ALA A 5 6.412 -6.847 -2.531 0.024 +ATOM 10 CB ALA A 5 6.508 -6.688 -1.796 0.090 +ATOM 11 CA ALA A 6 3.194 -8.858 -2.568 0.013 +ATOM 12 CB ALA A 6 2.613 -9.163 -2.163 0.033 +ATOM 13 CA ALA A 7 3.158 -8.835 -6.330 0.014 +ATOM 14 CB ALA A 7 3.201 -8.194 -6.695 0.093 +ATOM 15 CA ALA A 8 6.752 -10.151 -6.316 0.017 +ATOM 16 CB ALA A 8 7.360 -9.745 -6.399 0.042 +ATOM 17 CA ALA A 9 5.829 -12.551 -3.495 0.024 +ATOM 18 CB ALA A 9 5.768 -12.499 -2.746 0.036 +ATOM 19 CA ALA A 10 4.450 -15.124 -5.963 0.008 +ATOM 20 CB ALA A 10 3.901 -15.075 -6.408 0.068 +TER +ATOM 21 CA ALA B 1 11.295 -15.115 -5.984 0.035 +ATOM 22 CB ALA B 1 12.051 -15.029 -6.034 0.062 +ATOM 23 CA ALA B 2 11.188 -11.831 -7.860 0.010 +ATOM 24 CB ALA B 2 10.513 -11.802 -8.183 0.028 +ATOM 25 CA ALA B 3 13.838 -9.307 -6.796 0.014 +ATOM 26 CB ALA B 3 14.483 -9.643 -6.743 0.028 +ATOM 27 CA ALA B 4 13.308 -7.381 -10.004 0.002 +ATOM 28 CB ALA B 4 13.097 -7.799 -10.592 0.036 +ATOM 29 CA ALA B 5 11.250 -4.926 -7.977 0.002 +ATOM 30 CB ALA B 5 10.558 -4.937 -7.643 0.096 +ATOM 31 CA ALA B 6 14.020 -4.972 -5.397 0.011 +ATOM 32 CB ALA B 6 14.390 -5.575 -5.151 0.087 +ATOM 33 CA ALA B 7 15.689 -2.549 -7.846 0.015 +ATOM 34 CB ALA B 7 15.369 -2.469 -8.499 0.010 +ATOM 35 CA ALA B 8 16.259 -0.957 -4.412 0.019 +ATOM 36 CB ALA B 8 15.832 -0.983 -3.819 0.186 +ATOM 37 CA ALA B 9 18.551 -3.798 -3.335 0.050 +ATOM 38 CB ALA B 9 18.642 -4.425 -3.651 0.190 +ATOM 39 CA ALA B 10 21.349 -1.340 -4.256 0.000 +ATOM 40 CB ALA B 10 21.079 -1.262 -4.909 0.129 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2058.93 ENERGY -3.14161E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.259 0.301 0.561 0.082 +ATOM 3 CA ALA A 2 3.806 -3.738 0.000 0.010 +ATOM 4 CB ALA A 2 3.449 -4.284 0.375 0.011 +ATOM 5 CA ALA A 3 1.523 -3.798 -3.078 0.025 +ATOM 6 CB ALA A 3 1.329 -3.080 -3.067 0.016 +ATOM 7 CA ALA A 4 4.509 -4.591 -5.222 0.002 +ATOM 8 CB ALA A 4 5.233 -4.508 -5.349 0.048 +ATOM 9 CA ALA A 5 5.586 -7.255 -2.734 0.002 +ATOM 10 CB ALA A 5 5.961 -7.249 -2.141 0.161 +ATOM 11 CA ALA A 6 2.009 -8.583 -2.582 0.009 +ATOM 12 CB ALA A 6 2.031 -8.306 -1.938 0.050 +ATOM 13 CA ALA A 7 1.783 -8.648 -6.331 0.035 +ATOM 14 CB ALA A 7 1.461 -8.125 -6.710 0.031 +ATOM 15 CA ALA A 8 5.462 -9.772 -6.490 0.062 +ATOM 16 CB ALA A 8 6.139 -9.474 -6.585 0.020 +ATOM 17 CA ALA A 9 4.623 -12.513 -3.997 0.003 +ATOM 18 CB ALA A 9 4.182 -12.464 -3.367 0.019 +ATOM 19 CA ALA A 10 3.273 -14.744 -6.773 0.007 +ATOM 20 CB ALA A 10 2.723 -14.454 -7.064 0.110 +TER +ATOM 21 CA ALA B 1 9.506 -14.061 -6.161 0.031 +ATOM 22 CB ALA B 1 9.887 -14.562 -5.803 0.030 +ATOM 23 CA ALA B 2 10.140 -11.121 -8.501 0.016 +ATOM 24 CB ALA B 2 9.769 -10.573 -8.808 0.062 +ATOM 25 CA ALA B 3 12.924 -8.922 -7.052 0.010 +ATOM 26 CB ALA B 3 13.690 -9.076 -7.062 0.018 +ATOM 27 CA ALA B 4 12.933 -6.790 -10.202 0.008 +ATOM 28 CB ALA B 4 12.531 -6.770 -10.857 0.039 +ATOM 29 CA ALA B 5 10.421 -4.545 -8.484 0.014 +ATOM 30 CB ALA B 5 9.950 -5.017 -8.228 0.002 +ATOM 31 CA ALA B 6 12.682 -4.248 -5.449 0.016 +ATOM 32 CB ALA B 6 13.208 -4.678 -5.058 0.107 +ATOM 33 CA ALA B 7 15.060 -1.872 -7.128 0.008 +ATOM 34 CB ALA B 7 15.038 -1.299 -7.586 0.009 +ATOM 35 CA ALA B 8 14.931 -0.428 -3.569 0.133 +ATOM 36 CB ALA B 8 14.686 -0.227 -2.893 0.108 +ATOM 37 CA ALA B 9 18.207 -2.035 -2.695 0.018 +ATOM 38 CB ALA B 9 17.840 -2.453 -3.083 0.029 +ATOM 39 CA ALA B 10 21.407 -0.021 -3.427 0.000 +ATOM 40 CB ALA B 10 21.240 0.317 -4.026 0.024 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2068.55 ENERGY -2.71047E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.296 0.232 0.549 0.024 +ATOM 3 CA ALA A 2 3.751 -3.825 0.000 0.013 +ATOM 4 CB ALA A 2 3.326 -4.161 0.471 0.077 +ATOM 5 CA ALA A 3 0.851 -3.678 -2.525 0.022 +ATOM 6 CB ALA A 3 0.395 -3.176 -2.903 0.018 +ATOM 7 CA ALA A 4 3.227 -4.918 -5.166 0.021 +ATOM 8 CB ALA A 4 3.960 -4.649 -5.340 0.085 +ATOM 9 CA ALA A 5 4.635 -7.466 -2.782 0.005 +ATOM 10 CB ALA A 5 5.045 -7.236 -2.223 0.037 +ATOM 11 CA ALA A 6 1.128 -8.725 -2.121 0.030 +ATOM 12 CB ALA A 6 0.675 -8.432 -1.598 0.085 +ATOM 13 CA ALA A 7 0.518 -8.523 -5.854 0.026 +ATOM 14 CB ALA A 7 0.576 -7.813 -6.012 0.011 +ATOM 15 CA ALA A 8 3.713 -10.508 -6.673 0.024 +ATOM 16 CB ALA A 8 4.445 -10.339 -6.461 0.061 +ATOM 17 CA ALA A 9 2.697 -13.186 -4.210 0.032 +ATOM 18 CB ALA A 9 2.184 -13.260 -3.669 0.041 +ATOM 19 CA ALA A 10 0.960 -15.184 -7.060 0.023 +ATOM 20 CB ALA A 10 0.165 -15.277 -7.161 0.065 +TER +ATOM 21 CA ALA B 1 8.410 -14.170 -6.396 0.005 +ATOM 22 CB ALA B 1 8.775 -14.807 -6.522 0.034 +ATOM 23 CA ALA B 2 9.228 -10.863 -8.021 0.018 +ATOM 24 CB ALA B 2 8.659 -10.363 -7.918 0.031 +ATOM 25 CA ALA B 3 12.333 -9.072 -6.657 0.038 +ATOM 26 CB ALA B 3 13.003 -8.933 -6.946 0.028 +ATOM 27 CA ALA B 4 12.264 -6.630 -9.539 0.051 +ATOM 28 CB ALA B 4 12.213 -6.883 -10.297 0.010 +ATOM 29 CA ALA B 5 9.112 -4.931 -8.213 0.020 +ATOM 30 CB ALA B 5 8.787 -5.556 -8.537 0.034 +ATOM 31 CA ALA B 6 10.579 -4.925 -4.715 0.014 +ATOM 32 CB ALA B 6 11.109 -4.841 -4.198 0.039 +ATOM 33 CA ALA B 7 12.827 -1.966 -5.610 0.004 +ATOM 34 CB ALA B 7 12.791 -1.665 -6.306 0.060 +ATOM 35 CA ALA B 8 14.278 1.022 -3.729 0.098 +ATOM 36 CB ALA B 8 13.963 0.795 -3.084 0.045 +ATOM 37 CA ALA B 9 16.937 -1.060 -2.036 0.041 +ATOM 38 CB ALA B 9 17.199 -1.719 -2.182 0.042 +ATOM 39 CA ALA B 10 20.093 1.042 -2.377 0.000 +ATOM 40 CB ALA B 10 20.056 1.532 -2.996 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2076.65 ENERGY -1.90442E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 3.809 0.595 0.438 0.079 +ATOM 3 CA ALA A 2 3.760 -3.860 0.000 0.002 +ATOM 4 CB ALA A 2 3.152 -3.913 0.243 0.047 +ATOM 5 CA ALA A 3 0.589 -4.054 -2.164 0.030 +ATOM 6 CB ALA A 3 0.242 -3.544 -2.390 0.051 +ATOM 7 CA ALA A 4 2.612 -4.741 -5.277 0.010 +ATOM 8 CB ALA A 4 3.250 -4.750 -5.634 0.015 +ATOM 9 CA ALA A 5 4.210 -7.672 -3.541 0.020 +ATOM 10 CB ALA A 5 4.934 -7.678 -3.377 0.126 +ATOM 11 CA ALA A 6 0.815 -9.084 -2.535 0.004 +ATOM 12 CB ALA A 6 0.301 -8.716 -2.175 0.067 +ATOM 13 CA ALA A 7 -0.318 -8.658 -6.106 0.004 +ATOM 14 CB ALA A 7 -0.267 -8.028 -6.456 0.052 +ATOM 15 CA ALA A 8 2.575 -10.882 -7.148 0.015 +ATOM 16 CB ALA A 8 3.325 -10.901 -7.225 0.008 +ATOM 17 CA ALA A 9 1.074 -13.644 -4.933 0.003 +ATOM 18 CB ALA A 9 1.155 -13.237 -4.362 0.015 +ATOM 19 CA ALA A 10 -1.017 -15.112 -7.845 0.010 +ATOM 20 CB ALA A 10 -1.727 -14.736 -7.999 0.021 +TER +ATOM 21 CA ALA B 1 7.761 -14.010 -7.961 0.021 +ATOM 22 CB ALA B 1 8.197 -14.621 -7.881 0.016 +ATOM 23 CA ALA B 2 9.253 -10.556 -8.475 0.004 +ATOM 24 CB ALA B 2 9.117 -9.818 -8.486 0.012 +ATOM 25 CA ALA B 3 11.942 -8.827 -6.401 0.017 +ATOM 26 CB ALA B 3 12.261 -9.466 -6.138 0.047 +ATOM 27 CA ALA B 4 11.977 -5.801 -8.729 0.027 +ATOM 28 CB ALA B 4 11.941 -5.870 -9.486 0.030 +ATOM 29 CA ALA B 5 8.405 -5.111 -7.726 0.021 +ATOM 30 CB ALA B 5 7.855 -5.496 -7.442 0.041 +ATOM 31 CA ALA B 6 9.474 -4.478 -4.069 0.021 +ATOM 32 CB ALA B 6 9.729 -5.079 -3.845 0.137 +ATOM 33 CA ALA B 7 11.863 -1.927 -5.706 0.011 +ATOM 34 CB ALA B 7 11.798 -2.118 -6.464 0.012 +ATOM 35 CA ALA B 8 13.208 0.921 -3.530 0.007 +ATOM 36 CB ALA B 8 12.607 0.668 -3.090 0.037 +ATOM 37 CA ALA B 9 16.269 -1.095 -2.445 0.112 +ATOM 38 CB ALA B 9 16.561 -1.631 -2.875 0.113 +ATOM 39 CA ALA B 10 18.174 2.095 -1.590 0.000 +ATOM 40 CB ALA B 10 18.614 2.687 -1.907 0.128 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2084.33 ENERGY -3.18687E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.045 +ATOM 2 CB ALA A 1 3.487 0.629 0.200 0.131 +ATOM 3 CA ALA A 2 3.610 -3.746 0.000 0.016 +ATOM 4 CB ALA A 2 3.128 -4.145 0.471 0.110 +ATOM 5 CA ALA A 3 0.294 -3.661 -1.896 0.014 +ATOM 6 CB ALA A 3 -0.469 -3.470 -1.829 0.109 +ATOM 7 CA ALA A 4 2.259 -3.948 -5.117 0.005 +ATOM 8 CB ALA A 4 2.875 -3.611 -5.351 0.081 +ATOM 9 CA ALA A 5 3.583 -7.324 -4.026 0.002 +ATOM 10 CB ALA A 5 3.823 -6.831 -3.508 0.131 +ATOM 11 CA ALA A 6 0.066 -8.243 -3.022 0.002 +ATOM 12 CB ALA A 6 -0.205 -8.041 -2.368 0.075 +ATOM 13 CA ALA A 7 -0.999 -7.266 -6.508 0.018 +ATOM 14 CB ALA A 7 -1.171 -6.715 -6.900 0.007 +ATOM 15 CA ALA A 8 1.780 -9.501 -7.812 0.003 +ATOM 16 CB ALA A 8 2.554 -9.448 -7.689 0.007 +ATOM 17 CA ALA A 9 0.257 -12.385 -5.900 0.031 +ATOM 18 CB ALA A 9 -0.017 -12.352 -5.148 0.003 +ATOM 19 CA ALA A 10 -2.177 -12.916 -8.710 0.002 +ATOM 20 CB ALA A 10 -2.857 -12.481 -8.823 0.017 +TER +ATOM 21 CA ALA B 1 6.284 -12.259 -9.703 0.002 +ATOM 22 CB ALA B 1 6.747 -12.766 -9.534 0.026 +ATOM 23 CA ALA B 2 8.192 -9.100 -8.786 0.012 +ATOM 24 CB ALA B 2 7.600 -8.774 -8.507 0.092 +ATOM 25 CA ALA B 3 11.173 -7.860 -6.739 0.003 +ATOM 26 CB ALA B 3 11.799 -8.090 -6.488 0.020 +ATOM 27 CA ALA B 4 10.977 -4.349 -8.215 0.018 +ATOM 28 CB ALA B 4 10.995 -4.243 -8.924 0.096 +ATOM 29 CA ALA B 5 7.465 -3.931 -6.829 0.004 +ATOM 30 CB ALA B 5 7.001 -4.542 -6.638 0.047 +ATOM 31 CA ALA B 6 8.818 -2.730 -3.472 0.021 +ATOM 32 CB ALA B 6 9.126 -2.995 -2.812 0.037 +ATOM 33 CA ALA B 7 11.544 -0.693 -5.041 0.038 +ATOM 34 CB ALA B 7 11.856 -0.577 -5.719 0.054 +ATOM 35 CA ALA B 8 11.880 1.046 -1.652 0.016 +ATOM 36 CB ALA B 8 11.578 0.625 -1.176 0.099 +ATOM 37 CA ALA B 9 15.435 -0.123 -1.069 0.003 +ATOM 38 CB ALA B 9 15.729 -0.492 -1.652 0.085 +ATOM 39 CA ALA B 10 16.702 3.494 -1.074 0.000 +ATOM 40 CB ALA B 10 16.314 3.649 -1.608 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2092.59 ENERGY -2.69947E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.056 +ATOM 2 CB ALA A 1 4.331 0.259 0.483 0.080 +ATOM 3 CA ALA A 2 4.123 -3.873 0.000 0.012 +ATOM 4 CB ALA A 2 3.866 -4.066 0.696 0.048 +ATOM 5 CA ALA A 3 0.740 -3.986 -1.806 0.027 +ATOM 6 CB ALA A 3 0.126 -3.598 -1.634 0.023 +ATOM 7 CA ALA A 4 2.759 -4.083 -5.078 0.026 +ATOM 8 CB ALA A 4 3.038 -3.583 -5.560 0.007 +ATOM 9 CA ALA A 5 3.825 -7.582 -3.931 0.004 +ATOM 10 CB ALA A 5 3.892 -7.632 -3.220 0.081 +ATOM 11 CA ALA A 6 0.315 -8.540 -2.961 0.016 +ATOM 12 CB ALA A 6 0.149 -8.708 -2.248 0.006 +ATOM 13 CA ALA A 7 -1.016 -7.230 -6.273 0.006 +ATOM 14 CB ALA A 7 -1.429 -6.645 -6.459 0.036 +ATOM 15 CA ALA A 8 1.947 -8.770 -8.048 0.027 +ATOM 16 CB ALA A 8 2.637 -8.782 -7.846 0.016 +ATOM 17 CA ALA A 9 1.171 -12.107 -6.501 0.001 +ATOM 18 CB ALA A 9 0.897 -12.274 -5.878 0.016 +ATOM 19 CA ALA A 10 -1.507 -12.757 -9.093 0.027 +ATOM 20 CB ALA A 10 -1.960 -12.222 -9.272 0.091 +TER +ATOM 21 CA ALA B 1 6.709 -12.172 -9.571 0.006 +ATOM 22 CB ALA B 1 7.402 -12.250 -9.554 0.011 +ATOM 23 CA ALA B 2 7.272 -8.496 -8.948 0.018 +ATOM 24 CB ALA B 2 6.831 -8.017 -8.613 0.006 +ATOM 25 CA ALA B 3 10.315 -8.342 -6.663 0.039 +ATOM 26 CB ALA B 3 10.736 -8.875 -6.369 0.012 +ATOM 27 CA ALA B 4 10.822 -4.727 -7.680 0.011 +ATOM 28 CB ALA B 4 10.684 -4.471 -8.332 0.016 +ATOM 29 CA ALA B 5 7.606 -3.705 -6.029 0.001 +ATOM 30 CB ALA B 5 7.053 -4.026 -6.318 0.025 +ATOM 31 CA ALA B 6 9.551 -3.548 -2.711 0.004 +ATOM 32 CB ALA B 6 9.847 -4.170 -3.001 0.112 +ATOM 33 CA ALA B 7 11.535 -0.551 -3.992 0.017 +ATOM 34 CB ALA B 7 11.176 -0.621 -4.725 0.014 +ATOM 35 CA ALA B 8 11.590 1.143 -0.574 0.000 +ATOM 36 CB ALA B 8 11.727 1.111 0.117 0.062 +ATOM 37 CA ALA B 9 15.199 0.072 -0.461 0.010 +ATOM 38 CB ALA B 9 15.832 -0.130 -0.821 0.099 +ATOM 39 CA ALA B 10 16.455 3.746 -0.488 0.000 +ATOM 40 CB ALA B 10 16.157 4.197 -1.019 0.082 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2100.78 ENERGY -2.09586E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.347 0.582 0.043 0.033 +ATOM 3 CA ALA A 2 4.199 -3.736 0.000 0.031 +ATOM 4 CB ALA A 2 4.663 -3.920 0.558 0.068 +ATOM 5 CA ALA A 3 0.399 -3.874 -0.504 0.054 +ATOM 6 CB ALA A 3 0.246 -3.249 -0.238 0.010 +ATOM 7 CA ALA A 4 1.940 -4.550 -3.904 0.005 +ATOM 8 CB ALA A 4 2.460 -4.120 -4.160 0.012 +ATOM 9 CA ALA A 5 3.607 -7.639 -2.505 0.020 +ATOM 10 CB ALA A 5 3.809 -8.004 -1.971 0.022 +ATOM 11 CA ALA A 6 0.286 -8.967 -1.251 0.020 +ATOM 12 CB ALA A 6 -0.104 -8.664 -0.729 0.072 +ATOM 13 CA ALA A 7 -1.144 -7.789 -4.556 0.043 +ATOM 14 CB ALA A 7 -1.055 -7.153 -4.838 0.028 +ATOM 15 CA ALA A 8 1.791 -9.437 -6.361 0.003 +ATOM 16 CB ALA A 8 2.217 -8.801 -6.228 0.006 +ATOM 17 CA ALA A 9 1.435 -12.589 -4.316 0.008 +ATOM 18 CB ALA A 9 1.171 -12.748 -3.599 0.007 +ATOM 19 CA ALA A 10 -0.904 -14.360 -6.844 0.032 +ATOM 20 CB ALA A 10 -1.549 -14.009 -6.811 0.058 +TER +ATOM 21 CA ALA B 1 5.874 -13.484 -6.833 0.030 +ATOM 22 CB ALA B 1 6.125 -14.176 -6.587 0.032 +ATOM 23 CA ALA B 2 6.772 -9.972 -7.736 0.013 +ATOM 24 CB ALA B 2 6.281 -9.402 -7.662 0.053 +ATOM 25 CA ALA B 3 9.791 -9.457 -5.485 0.022 +ATOM 26 CB ALA B 3 10.205 -10.027 -5.224 0.028 +ATOM 27 CA ALA B 4 10.625 -5.995 -6.915 0.032 +ATOM 28 CB ALA B 4 10.629 -5.870 -7.580 0.017 +ATOM 29 CA ALA B 5 7.704 -4.361 -5.141 0.007 +ATOM 30 CB ALA B 5 7.112 -4.720 -5.338 0.113 +ATOM 31 CA ALA B 6 10.010 -3.665 -2.150 0.008 +ATOM 32 CB ALA B 6 10.351 -4.054 -1.642 0.186 +ATOM 33 CA ALA B 7 11.275 -0.324 -3.624 0.011 +ATOM 34 CB ALA B 7 11.188 0.305 -3.836 0.056 +ATOM 35 CA ALA B 8 11.641 1.146 -0.184 0.002 +ATOM 36 CB ALA B 8 11.187 0.491 -0.066 0.045 +ATOM 37 CA ALA B 9 15.408 1.036 -0.703 0.015 +ATOM 38 CB ALA B 9 15.181 0.578 -1.296 0.050 +ATOM 39 CA ALA B 10 15.880 4.527 0.601 0.000 +ATOM 40 CB ALA B 10 15.649 5.159 0.809 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2110.78 ENERGY -2.52451E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.043 +ATOM 2 CB ALA A 1 3.730 -0.290 0.711 0.093 +ATOM 3 CA ALA A 2 4.067 -3.770 0.000 0.004 +ATOM 4 CB ALA A 2 4.081 -4.214 0.659 0.029 +ATOM 5 CA ALA A 3 0.382 -3.866 -0.942 0.009 +ATOM 6 CB ALA A 3 0.093 -3.202 -0.742 0.065 +ATOM 7 CA ALA A 4 1.381 -2.898 -4.503 0.018 +ATOM 8 CB ALA A 4 1.917 -2.312 -4.662 0.072 +ATOM 9 CA ALA A 5 3.322 -6.200 -4.691 0.011 +ATOM 10 CB ALA A 5 3.642 -6.337 -3.966 0.030 +ATOM 11 CA ALA A 6 0.052 -7.952 -3.932 0.012 +ATOM 12 CB ALA A 6 -0.083 -7.520 -3.408 0.012 +ATOM 13 CA ALA A 7 -1.627 -5.995 -6.723 0.034 +ATOM 14 CB ALA A 7 -2.049 -5.377 -6.631 0.028 +ATOM 15 CA ALA A 8 1.341 -6.239 -8.896 0.026 +ATOM 16 CB ALA A 8 1.559 -5.622 -8.520 0.017 +ATOM 17 CA ALA A 9 1.533 -10.021 -8.628 0.002 +ATOM 18 CB ALA A 9 1.197 -10.281 -8.025 0.001 +ATOM 19 CA ALA A 10 -0.571 -10.510 -11.717 0.019 +ATOM 20 CB ALA A 10 -0.914 -9.935 -12.036 0.046 +TER +ATOM 21 CA ALA B 1 5.300 -10.519 -11.559 0.016 +ATOM 22 CB ALA B 1 5.963 -10.875 -11.688 0.087 +ATOM 23 CA ALA B 2 7.025 -7.149 -10.732 0.010 +ATOM 24 CB ALA B 2 6.732 -6.457 -10.621 0.035 +ATOM 25 CA ALA B 3 9.198 -7.149 -7.669 0.039 +ATOM 26 CB ALA B 3 9.726 -7.645 -7.389 0.040 +ATOM 27 CA ALA B 4 10.280 -3.570 -8.293 0.009 +ATOM 28 CB ALA B 4 10.199 -3.204 -8.940 0.026 +ATOM 29 CA ALA B 5 7.242 -2.580 -6.285 0.035 +ATOM 30 CB ALA B 5 6.755 -3.102 -6.148 0.039 +ATOM 31 CA ALA B 6 9.156 -3.225 -3.101 0.032 +ATOM 32 CB ALA B 6 9.576 -3.713 -2.667 0.017 +ATOM 33 CA ALA B 7 10.982 -0.141 -4.339 0.024 +ATOM 34 CB ALA B 7 10.492 -0.165 -4.876 0.069 +ATOM 35 CA ALA B 8 11.601 1.008 -0.789 0.041 +ATOM 36 CB ALA B 8 11.316 0.677 -0.203 0.163 +ATOM 37 CA ALA B 9 15.335 1.315 -0.039 0.013 +ATOM 38 CB ALA B 9 15.572 1.402 -0.760 0.029 +ATOM 39 CA ALA B 10 14.615 3.499 2.978 0.000 +ATOM 40 CB ALA B 10 13.847 3.513 2.941 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2118.81 ENERGY -2.48437E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.091 +ATOM 2 CB ALA A 1 4.218 -0.307 0.457 0.023 +ATOM 3 CA ALA A 2 4.216 -3.784 0.000 0.029 +ATOM 4 CB ALA A 2 4.533 -4.247 0.502 0.012 +ATOM 5 CA ALA A 3 0.570 -4.185 -1.242 0.046 +ATOM 6 CB ALA A 3 0.050 -3.657 -1.063 0.054 +ATOM 7 CA ALA A 4 1.695 -2.689 -4.569 0.001 +ATOM 8 CB ALA A 4 2.143 -2.089 -4.563 0.083 +ATOM 9 CA ALA A 5 3.890 -5.698 -5.015 0.033 +ATOM 10 CB ALA A 5 4.639 -5.607 -4.846 0.147 +ATOM 11 CA ALA A 6 1.028 -8.088 -4.204 0.028 +ATOM 12 CB ALA A 6 0.828 -8.462 -3.545 0.065 +ATOM 13 CA ALA A 7 -0.921 -6.353 -6.967 0.007 +ATOM 14 CB ALA A 7 -1.310 -5.803 -7.049 0.025 +ATOM 15 CA ALA A 8 2.040 -6.746 -9.223 0.034 +ATOM 16 CB ALA A 8 2.684 -6.521 -8.897 0.019 +ATOM 17 CA ALA A 9 1.707 -10.512 -9.292 0.004 +ATOM 18 CB ALA A 9 1.323 -10.910 -8.727 0.118 +ATOM 19 CA ALA A 10 -0.428 -10.329 -12.384 0.005 +ATOM 20 CB ALA A 10 -0.702 -9.636 -12.235 0.006 +TER +ATOM 21 CA ALA B 1 6.758 -11.471 -12.912 0.009 +ATOM 22 CB ALA B 1 7.253 -12.060 -12.742 0.133 +ATOM 23 CA ALA B 2 7.844 -8.500 -10.846 0.012 +ATOM 24 CB ALA B 2 7.369 -7.887 -10.841 0.049 +ATOM 25 CA ALA B 3 10.382 -7.342 -8.256 0.007 +ATOM 26 CB ALA B 3 10.982 -7.738 -8.156 0.008 +ATOM 27 CA ALA B 4 10.879 -3.801 -9.656 0.025 +ATOM 28 CB ALA B 4 10.914 -3.542 -10.354 0.018 +ATOM 29 CA ALA B 5 7.649 -2.765 -7.985 0.107 +ATOM 30 CB ALA B 5 7.109 -3.155 -7.685 0.043 +ATOM 31 CA ALA B 6 9.037 -3.231 -4.430 0.013 +ATOM 32 CB ALA B 6 9.239 -3.852 -4.142 0.065 +ATOM 33 CA ALA B 7 12.244 -1.429 -5.382 0.033 +ATOM 34 CB ALA B 7 12.274 -1.140 -5.971 0.016 +ATOM 35 CA ALA B 8 12.326 0.798 -2.259 0.023 +ATOM 36 CB ALA B 8 11.717 0.586 -1.921 0.029 +ATOM 37 CA ALA B 9 15.768 2.027 -1.299 0.036 +ATOM 38 CB ALA B 9 16.461 2.330 -1.161 0.049 +ATOM 39 CA ALA B 10 14.715 2.572 2.322 0.000 +ATOM 40 CB ALA B 10 14.152 3.034 2.447 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2126.18 ENERGY -3.17107E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 3.685 -0.008 0.733 0.063 +ATOM 3 CA ALA A 2 3.948 -3.778 0.000 0.015 +ATOM 4 CB ALA A 2 3.690 -4.543 -0.063 0.033 +ATOM 5 CA ALA A 3 0.429 -3.688 -1.581 0.003 +ATOM 6 CB ALA A 3 -0.188 -3.345 -1.300 0.028 +ATOM 7 CA ALA A 4 1.708 -1.824 -4.620 0.005 +ATOM 8 CB ALA A 4 1.642 -1.169 -4.925 0.051 +ATOM 9 CA ALA A 5 4.362 -4.442 -4.977 0.025 +ATOM 10 CB ALA A 5 4.968 -4.542 -4.553 0.113 +ATOM 11 CA ALA A 6 1.609 -7.065 -5.037 0.006 +ATOM 12 CB ALA A 6 1.503 -7.462 -4.479 0.133 +ATOM 13 CA ALA A 7 -0.242 -5.123 -7.717 0.010 +ATOM 14 CB ALA A 7 -0.339 -4.431 -7.625 0.014 +ATOM 15 CA ALA A 8 2.695 -5.194 -10.077 0.001 +ATOM 16 CB ALA A 8 3.374 -5.072 -10.201 0.052 +ATOM 17 CA ALA A 9 2.073 -8.852 -10.841 0.005 +ATOM 18 CB ALA A 9 2.085 -9.310 -10.246 0.062 +ATOM 19 CA ALA A 10 -0.213 -8.017 -13.805 0.017 +ATOM 20 CB ALA A 10 -0.436 -7.336 -13.976 0.236 +TER +ATOM 21 CA ALA B 1 8.107 -10.023 -13.611 0.037 +ATOM 22 CB ALA B 1 8.864 -10.254 -13.671 0.048 +ATOM 23 CA ALA B 2 8.265 -6.392 -12.525 0.017 +ATOM 24 CB ALA B 2 7.614 -6.046 -12.413 0.076 +ATOM 25 CA ALA B 3 10.520 -5.991 -9.511 0.008 +ATOM 26 CB ALA B 3 10.848 -6.615 -9.330 0.012 +ATOM 27 CA ALA B 4 11.391 -2.491 -10.739 0.022 +ATOM 28 CB ALA B 4 11.476 -2.332 -11.444 0.049 +ATOM 29 CA ALA B 5 8.065 -1.204 -9.351 0.051 +ATOM 30 CB ALA B 5 7.376 -1.514 -9.504 0.026 +ATOM 31 CA ALA B 6 8.886 -2.516 -5.854 0.023 +ATOM 32 CB ALA B 6 9.101 -3.219 -5.848 0.046 +ATOM 33 CA ALA B 7 12.123 -0.561 -5.937 0.012 +ATOM 34 CB ALA B 7 12.224 -0.238 -6.612 0.040 +ATOM 35 CA ALA B 8 13.289 0.613 -2.498 0.013 +ATOM 36 CB ALA B 8 13.354 0.462 -1.760 0.095 +ATOM 37 CA ALA B 9 15.596 3.331 -1.194 0.023 +ATOM 38 CB ALA B 9 15.695 3.958 -1.444 0.001 +ATOM 39 CA ALA B 10 14.570 2.861 2.406 0.000 +ATOM 40 CB ALA B 10 13.910 2.478 2.769 0.058 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2136.08 ENERGY -2.77634E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.061 0.143 0.694 0.048 +ATOM 3 CA ALA A 2 3.940 -3.804 0.000 0.049 +ATOM 4 CB ALA A 2 3.848 -4.283 0.528 0.093 +ATOM 5 CA ALA A 3 0.787 -4.014 -1.986 0.028 +ATOM 6 CB ALA A 3 0.328 -3.556 -1.589 0.053 +ATOM 7 CA ALA A 4 2.532 -2.626 -5.084 0.005 +ATOM 8 CB ALA A 4 2.369 -2.061 -5.601 0.015 +ATOM 9 CA ALA A 5 5.431 -4.920 -4.269 0.002 +ATOM 10 CB ALA A 5 5.804 -4.881 -3.630 0.044 +ATOM 11 CA ALA A 6 2.946 -7.736 -4.011 0.015 +ATOM 12 CB ALA A 6 2.395 -8.005 -3.530 0.067 +ATOM 13 CA ALA A 7 1.093 -6.518 -7.039 0.023 +ATOM 14 CB ALA A 7 0.699 -5.916 -6.961 0.131 +ATOM 15 CA ALA A 8 4.337 -6.762 -9.064 0.034 +ATOM 16 CB ALA A 8 5.023 -6.716 -9.175 0.051 +ATOM 17 CA ALA A 9 3.586 -10.467 -8.710 0.005 +ATOM 18 CB ALA A 9 3.404 -10.581 -8.024 0.083 +ATOM 19 CA ALA A 10 1.644 -10.735 -12.023 0.002 +ATOM 20 CB ALA A 10 1.727 -10.019 -12.114 0.059 +TER +ATOM 21 CA ALA B 1 8.597 -12.632 -10.515 0.018 +ATOM 22 CB ALA B 1 9.177 -13.059 -10.272 0.040 +ATOM 23 CA ALA B 2 9.299 -9.211 -12.059 0.045 +ATOM 24 CB ALA B 2 9.012 -8.515 -12.040 0.034 +ATOM 25 CA ALA B 3 12.126 -8.414 -9.699 0.023 +ATOM 26 CB ALA B 3 12.572 -9.033 -9.714 0.057 +ATOM 27 CA ALA B 4 12.996 -5.261 -11.563 0.026 +ATOM 28 CB ALA B 4 13.513 -5.324 -12.100 0.044 +ATOM 29 CA ALA B 5 9.729 -3.509 -10.802 0.033 +ATOM 30 CB ALA B 5 9.025 -3.593 -11.006 0.038 +ATOM 31 CA ALA B 6 10.238 -4.324 -7.148 0.015 +ATOM 32 CB ALA B 6 10.395 -5.047 -6.932 0.047 +ATOM 33 CA ALA B 7 12.372 -1.245 -6.837 0.011 +ATOM 34 CB ALA B 7 12.062 -0.619 -6.896 0.015 +ATOM 35 CA ALA B 8 13.729 -0.147 -3.489 0.049 +ATOM 36 CB ALA B 8 14.146 -0.304 -2.868 0.038 +ATOM 37 CA ALA B 9 15.342 3.301 -3.766 0.005 +ATOM 38 CB ALA B 9 15.247 3.852 -4.262 0.024 +ATOM 39 CA ALA B 10 16.084 3.039 -0.043 0.000 +ATOM 40 CB ALA B 10 15.941 3.038 0.587 0.134 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2143.16 ENERGY -1.74472E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.199 0.124 0.581 0.088 +ATOM 3 CA ALA A 2 3.818 -3.810 0.000 0.002 +ATOM 4 CB ALA A 2 3.620 -4.194 0.604 0.045 +ATOM 5 CA ALA A 3 0.781 -3.845 -2.278 0.011 +ATOM 6 CB ALA A 3 0.222 -3.835 -2.664 0.090 +ATOM 7 CA ALA A 4 2.982 -2.775 -5.204 0.004 +ATOM 8 CB ALA A 4 3.453 -2.236 -5.075 0.065 +ATOM 9 CA ALA A 5 5.520 -5.422 -4.412 0.009 +ATOM 10 CB ALA A 5 5.906 -5.487 -3.827 0.076 +ATOM 11 CA ALA A 6 2.620 -7.752 -3.871 0.005 +ATOM 12 CB ALA A 6 2.419 -7.718 -3.129 0.123 +ATOM 13 CA ALA A 7 1.405 -6.854 -7.356 0.010 +ATOM 14 CB ALA A 7 0.949 -6.313 -7.082 0.050 +ATOM 15 CA ALA A 8 4.951 -7.412 -8.864 0.012 +ATOM 16 CB ALA A 8 5.430 -6.831 -9.013 0.138 +ATOM 17 CA ALA A 9 4.945 -11.100 -7.817 0.010 +ATOM 18 CB ALA A 9 4.581 -11.423 -7.265 0.008 +ATOM 19 CA ALA A 10 2.762 -12.161 -10.739 0.050 +ATOM 20 CB ALA A 10 2.277 -11.874 -11.211 0.004 +TER +ATOM 21 CA ALA B 1 8.538 -13.331 -9.357 0.007 +ATOM 22 CB ALA B 1 9.313 -13.403 -9.227 0.002 +ATOM 23 CA ALA B 2 9.342 -10.330 -11.520 0.023 +ATOM 24 CB ALA B 2 8.865 -9.854 -11.606 0.039 +ATOM 25 CA ALA B 3 12.577 -9.673 -9.680 0.012 +ATOM 26 CB ALA B 3 13.191 -9.975 -9.444 0.044 +ATOM 27 CA ALA B 4 13.358 -7.090 -12.287 0.014 +ATOM 28 CB ALA B 4 13.666 -7.049 -12.990 0.084 +ATOM 29 CA ALA B 5 10.091 -5.314 -11.655 0.006 +ATOM 30 CB ALA B 5 9.511 -5.719 -11.923 0.051 +ATOM 31 CA ALA B 6 10.917 -5.505 -7.933 0.005 +ATOM 32 CB ALA B 6 11.398 -6.100 -7.851 0.090 +ATOM 33 CA ALA B 7 12.421 -1.982 -8.150 0.010 +ATOM 34 CB ALA B 7 11.957 -2.090 -7.528 0.003 +ATOM 35 CA ALA B 8 13.474 -0.056 -4.997 0.004 +ATOM 36 CB ALA B 8 13.617 -0.546 -4.421 0.030 +ATOM 37 CA ALA B 9 14.768 3.418 -3.999 0.031 +ATOM 38 CB ALA B 9 14.579 4.126 -3.925 0.108 +ATOM 39 CA ALA B 10 17.624 2.032 -1.904 0.000 +ATOM 40 CB ALA B 10 17.901 2.142 -1.093 0.114 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2151.45 ENERGY -2.70321E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.073 0.515 0.435 0.041 +ATOM 3 CA ALA A 2 3.765 -3.746 0.000 0.007 +ATOM 4 CB ALA A 2 3.855 -4.361 0.406 0.042 +ATOM 5 CA ALA A 3 1.104 -3.734 -2.711 0.013 +ATOM 6 CB ALA A 3 0.867 -3.178 -2.252 0.014 +ATOM 7 CA ALA A 4 3.780 -3.277 -5.329 0.026 +ATOM 8 CB ALA A 4 3.818 -2.522 -5.321 0.006 +ATOM 9 CA ALA A 5 5.854 -6.104 -3.872 0.018 +ATOM 10 CB ALA A 5 6.268 -6.256 -3.346 0.034 +ATOM 11 CA ALA A 6 2.815 -8.365 -4.187 0.003 +ATOM 12 CB ALA A 6 2.295 -8.187 -3.687 0.118 +ATOM 13 CA ALA A 7 2.198 -6.871 -7.637 0.016 +ATOM 14 CB ALA A 7 2.186 -6.113 -7.798 0.122 +ATOM 15 CA ALA A 8 5.727 -7.887 -8.693 0.011 +ATOM 16 CB ALA A 8 6.311 -7.544 -8.784 0.044 +ATOM 17 CA ALA A 9 5.540 -10.931 -6.455 0.002 +ATOM 18 CB ALA A 9 5.180 -10.977 -5.786 0.051 +ATOM 19 CA ALA A 10 3.420 -12.904 -8.866 0.007 +ATOM 20 CB ALA A 10 3.240 -12.236 -9.164 0.024 +TER +ATOM 21 CA ALA B 1 9.476 -14.726 -8.694 0.005 +ATOM 22 CB ALA B 1 10.038 -15.297 -8.731 0.044 +ATOM 23 CA ALA B 2 9.547 -11.524 -10.748 0.009 +ATOM 24 CB ALA B 2 9.212 -10.872 -10.762 0.050 +ATOM 25 CA ALA B 3 12.995 -10.413 -9.447 0.010 +ATOM 26 CB ALA B 3 13.507 -10.936 -9.465 0.009 +ATOM 27 CA ALA B 4 13.895 -8.248 -12.469 0.025 +ATOM 28 CB ALA B 4 13.650 -8.194 -13.147 0.054 +ATOM 29 CA ALA B 5 10.628 -6.323 -11.855 0.013 +ATOM 30 CB ALA B 5 9.974 -6.425 -11.592 0.069 +ATOM 31 CA ALA B 6 11.830 -5.969 -8.163 0.022 +ATOM 32 CB ALA B 6 12.195 -6.663 -8.091 0.039 +ATOM 33 CA ALA B 7 12.630 -2.284 -8.848 0.018 +ATOM 34 CB ALA B 7 12.658 -1.601 -8.788 0.116 +ATOM 35 CA ALA B 8 14.436 -1.237 -5.708 0.018 +ATOM 36 CB ALA B 8 14.881 -1.606 -5.290 0.145 +ATOM 37 CA ALA B 9 14.691 2.576 -5.139 0.053 +ATOM 38 CB ALA B 9 14.105 3.042 -5.184 0.040 +ATOM 39 CA ALA B 10 17.478 2.023 -2.593 0.000 +ATOM 40 CB ALA B 10 17.527 2.312 -1.930 0.060 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2157.93 ENERGY -2.70532E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.210 0.198 0.542 0.224 +ATOM 3 CA ALA A 2 3.897 -3.785 0.000 0.027 +ATOM 4 CB ALA A 2 3.562 -4.241 0.455 0.038 +ATOM 5 CA ALA A 3 1.330 -4.035 -2.811 0.000 +ATOM 6 CB ALA A 3 0.748 -3.698 -3.027 0.004 +ATOM 7 CA ALA A 4 4.057 -3.720 -5.392 0.008 +ATOM 8 CB ALA A 4 4.745 -3.455 -5.527 0.002 +ATOM 9 CA ALA A 5 5.981 -6.336 -3.509 0.015 +ATOM 10 CB ALA A 5 5.743 -6.316 -2.770 0.030 +ATOM 11 CA ALA A 6 2.891 -8.472 -3.587 0.012 +ATOM 12 CB ALA A 6 2.215 -8.605 -3.377 0.017 +ATOM 13 CA ALA A 7 2.885 -8.221 -7.436 0.025 +ATOM 14 CB ALA A 7 2.414 -7.926 -7.950 0.028 +ATOM 15 CA ALA A 8 6.576 -9.060 -7.538 0.002 +ATOM 16 CB ALA A 8 7.282 -8.846 -7.523 0.058 +ATOM 17 CA ALA A 9 6.129 -11.575 -4.720 0.008 +ATOM 18 CB ALA A 9 5.810 -11.429 -4.069 0.055 +ATOM 19 CA ALA A 10 3.680 -13.536 -6.764 0.021 +ATOM 20 CB ALA A 10 3.375 -13.709 -7.440 0.009 +TER +ATOM 21 CA ALA B 1 10.275 -16.268 -7.427 0.004 +ATOM 22 CB ALA B 1 10.949 -16.456 -7.603 0.055 +ATOM 23 CA ALA B 2 9.896 -13.309 -9.872 0.039 +ATOM 24 CB ALA B 2 9.229 -13.038 -9.699 0.019 +ATOM 25 CA ALA B 3 13.327 -12.163 -8.719 0.023 +ATOM 26 CB ALA B 3 13.898 -12.541 -8.850 0.036 +ATOM 27 CA ALA B 4 13.516 -10.355 -12.139 0.011 +ATOM 28 CB ALA B 4 13.218 -10.826 -12.629 0.099 +ATOM 29 CA ALA B 5 10.495 -8.113 -11.455 0.056 +ATOM 30 CB ALA B 5 10.032 -8.681 -11.200 0.078 +ATOM 31 CA ALA B 6 11.880 -7.245 -8.011 0.016 +ATOM 32 CB ALA B 6 12.502 -7.148 -7.664 0.067 +ATOM 33 CA ALA B 7 13.159 -3.868 -9.154 0.032 +ATOM 34 CB ALA B 7 12.507 -3.996 -9.647 0.005 +ATOM 35 CA ALA B 8 14.891 -1.877 -6.410 0.002 +ATOM 36 CB ALA B 8 15.366 -1.714 -5.849 0.276 +ATOM 37 CA ALA B 9 15.565 1.860 -6.080 0.011 +ATOM 38 CB ALA B 9 15.172 2.344 -6.370 0.119 +ATOM 39 CA ALA B 10 17.196 1.192 -2.676 0.000 +ATOM 40 CB ALA B 10 16.683 1.620 -2.251 0.101 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2167.45 ENERGY -2.81485E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.343 0.380 0.355 0.017 +ATOM 3 CA ALA A 2 3.779 -3.788 0.000 0.017 +ATOM 4 CB ALA A 2 3.273 -3.955 0.459 0.005 +ATOM 5 CA ALA A 3 1.679 -3.883 -3.118 0.003 +ATOM 6 CB ALA A 3 1.054 -3.468 -3.294 0.077 +ATOM 7 CA ALA A 4 4.815 -3.355 -5.190 0.008 +ATOM 8 CB ALA A 4 4.958 -2.619 -5.468 0.054 +ATOM 9 CA ALA A 5 6.719 -5.652 -2.826 0.011 +ATOM 10 CB ALA A 5 6.575 -5.813 -2.127 0.009 +ATOM 11 CA ALA A 6 3.751 -8.085 -2.862 0.011 +ATOM 12 CB ALA A 6 3.108 -7.909 -2.570 0.044 +ATOM 13 CA ALA A 7 3.914 -8.287 -6.607 0.015 +ATOM 14 CB ALA A 7 3.884 -7.718 -7.046 0.025 +ATOM 15 CA ALA A 8 7.487 -9.705 -6.483 0.001 +ATOM 16 CB ALA A 8 8.247 -9.591 -6.449 0.113 +ATOM 17 CA ALA A 9 6.430 -12.099 -3.736 0.005 +ATOM 18 CB ALA A 9 6.131 -11.863 -3.109 0.049 +ATOM 19 CA ALA A 10 3.989 -13.746 -6.178 0.027 +ATOM 20 CB ALA A 10 3.984 -13.210 -6.708 0.036 +TER +ATOM 21 CA ALA B 1 10.958 -16.892 -6.939 0.004 +ATOM 22 CB ALA B 1 11.419 -17.259 -7.331 0.019 +ATOM 23 CA ALA B 2 10.733 -13.872 -9.310 0.011 +ATOM 24 CB ALA B 2 10.303 -13.527 -8.892 0.023 +ATOM 25 CA ALA B 3 14.013 -11.970 -9.096 0.019 +ATOM 26 CB ALA B 3 14.321 -12.593 -9.344 0.029 +ATOM 27 CA ALA B 4 13.309 -10.233 -12.377 0.072 +ATOM 28 CB ALA B 4 12.773 -10.238 -12.900 0.084 +ATOM 29 CA ALA B 5 10.655 -8.227 -10.658 0.010 +ATOM 30 CB ALA B 5 10.060 -8.544 -10.224 0.072 +ATOM 31 CA ALA B 6 12.983 -7.387 -7.744 0.017 +ATOM 32 CB ALA B 6 13.458 -7.386 -7.160 0.050 +ATOM 33 CA ALA B 7 14.032 -4.133 -9.398 0.003 +ATOM 34 CB ALA B 7 13.643 -3.682 -9.963 0.169 +ATOM 35 CA ALA B 8 15.177 -2.283 -6.335 0.024 +ATOM 36 CB ALA B 8 15.182 -2.168 -5.570 0.169 +ATOM 37 CA ALA B 9 16.776 1.123 -6.306 0.009 +ATOM 38 CB ALA B 9 16.571 1.427 -6.947 0.037 +ATOM 39 CA ALA B 10 16.718 1.141 -2.469 0.000 +ATOM 40 CB ALA B 10 16.108 1.676 -2.475 0.006 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2177.23 ENERGY -2.54650E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.060 +ATOM 2 CB ALA A 1 3.843 0.729 0.147 0.050 +ATOM 3 CA ALA A 2 3.954 -3.802 0.000 0.013 +ATOM 4 CB ALA A 2 3.376 -3.971 0.419 0.043 +ATOM 5 CA ALA A 3 2.530 -3.764 -3.587 0.030 +ATOM 6 CB ALA A 3 2.269 -3.284 -4.076 0.010 +ATOM 7 CA ALA A 4 5.937 -3.031 -5.082 0.008 +ATOM 8 CB ALA A 4 6.395 -2.529 -5.256 0.026 +ATOM 9 CA ALA A 5 7.460 -5.863 -2.995 0.001 +ATOM 10 CB ALA A 5 7.044 -6.055 -2.416 0.037 +ATOM 11 CA ALA A 6 4.674 -8.091 -4.222 0.002 +ATOM 12 CB ALA A 6 4.001 -7.949 -4.069 0.011 +ATOM 13 CA ALA A 7 5.258 -7.035 -7.864 0.002 +ATOM 14 CB ALA A 7 5.414 -6.321 -8.034 0.024 +ATOM 15 CA ALA A 8 8.444 -9.133 -7.907 0.019 +ATOM 16 CB ALA A 8 8.822 -8.525 -7.665 0.024 +ATOM 17 CA ALA A 9 6.601 -11.909 -6.080 0.017 +ATOM 18 CB ALA A 9 6.079 -12.042 -5.483 0.121 +ATOM 19 CA ALA A 10 4.620 -12.609 -9.227 0.003 +ATOM 20 CB ALA A 10 4.378 -12.044 -9.645 0.011 +TER +ATOM 21 CA ALA B 1 11.359 -14.813 -11.486 0.049 +ATOM 22 CB ALA B 1 11.881 -15.338 -11.592 0.031 +ATOM 23 CA ALA B 2 12.035 -11.218 -12.610 0.063 +ATOM 24 CB ALA B 2 11.548 -10.673 -12.628 0.084 +ATOM 25 CA ALA B 3 15.079 -8.973 -12.856 0.075 +ATOM 26 CB ALA B 3 15.735 -9.255 -12.707 0.131 +ATOM 27 CA ALA B 4 13.212 -6.037 -14.434 0.027 +ATOM 28 CB ALA B 4 12.658 -6.058 -14.961 0.012 +ATOM 29 CA ALA B 5 11.145 -5.675 -11.253 0.015 +ATOM 30 CB ALA B 5 10.486 -5.957 -11.181 0.011 +ATOM 31 CA ALA B 6 14.043 -6.196 -8.815 0.020 +ATOM 32 CB ALA B 6 14.604 -6.411 -8.359 0.010 +ATOM 33 CA ALA B 7 15.243 -2.656 -9.904 0.008 +ATOM 34 CB ALA B 7 14.887 -2.173 -10.238 0.091 +ATOM 35 CA ALA B 8 15.477 -1.473 -6.252 0.048 +ATOM 36 CB ALA B 8 16.011 -1.650 -5.896 0.005 +ATOM 37 CA ALA B 9 17.536 1.693 -5.688 0.035 +ATOM 38 CB ALA B 9 17.037 2.302 -5.744 0.015 +ATOM 39 CA ALA B 10 17.137 0.772 -2.004 0.000 +ATOM 40 CB ALA B 10 16.814 0.567 -1.368 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2186.31 ENERGY -2.48538E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.046 0.594 0.379 0.032 +ATOM 3 CA ALA A 2 3.704 -3.796 0.000 0.018 +ATOM 4 CB ALA A 2 2.945 -3.789 0.172 0.064 +ATOM 5 CA ALA A 3 2.604 -3.716 -3.682 0.053 +ATOM 6 CB ALA A 3 2.355 -3.132 -4.103 0.008 +ATOM 7 CA ALA A 4 6.230 -3.267 -4.741 0.023 +ATOM 8 CB ALA A 4 6.800 -2.811 -4.470 0.043 +ATOM 9 CA ALA A 5 6.929 -6.711 -3.228 0.030 +ATOM 10 CB ALA A 5 6.575 -6.918 -2.630 0.049 +ATOM 11 CA ALA A 6 3.843 -8.015 -4.971 0.010 +ATOM 12 CB ALA A 6 3.347 -7.728 -4.509 0.030 +ATOM 13 CA ALA A 7 5.119 -6.353 -8.230 0.033 +ATOM 14 CB ALA A 7 5.244 -5.642 -8.526 0.120 +ATOM 15 CA ALA A 8 8.294 -8.427 -7.781 0.015 +ATOM 16 CB ALA A 8 8.776 -8.154 -7.277 0.030 +ATOM 17 CA ALA A 9 6.302 -11.665 -7.743 0.052 +ATOM 18 CB ALA A 9 5.676 -11.771 -7.372 0.055 +ATOM 19 CA ALA A 10 4.628 -10.745 -10.974 0.012 +ATOM 20 CB ALA A 10 4.537 -10.106 -11.400 0.060 +TER +ATOM 21 CA ALA B 1 11.887 -11.579 -14.120 0.027 +ATOM 22 CB ALA B 1 11.993 -12.156 -14.559 0.140 +ATOM 23 CA ALA B 2 11.364 -7.861 -14.802 0.018 +ATOM 24 CB ALA B 2 11.081 -7.735 -14.194 0.023 +ATOM 25 CA ALA B 3 14.691 -6.209 -13.981 0.015 +ATOM 26 CB ALA B 3 15.490 -6.158 -14.134 0.037 +ATOM 27 CA ALA B 4 12.916 -2.896 -14.138 0.032 +ATOM 28 CB ALA B 4 12.536 -2.732 -14.710 0.027 +ATOM 29 CA ALA B 5 11.037 -3.630 -10.985 0.011 +ATOM 30 CB ALA B 5 10.535 -4.249 -10.895 0.011 +ATOM 31 CA ALA B 6 14.405 -4.669 -9.592 0.006 +ATOM 32 CB ALA B 6 14.457 -5.470 -9.649 0.006 +ATOM 33 CA ALA B 7 15.156 -1.003 -9.631 0.019 +ATOM 34 CB ALA B 7 14.589 -0.480 -9.581 0.010 +ATOM 35 CA ALA B 8 15.932 -1.041 -5.936 0.036 +ATOM 36 CB ALA B 8 16.078 -1.712 -5.657 0.028 +ATOM 37 CA ALA B 9 17.330 1.965 -4.159 0.053 +ATOM 38 CB ALA B 9 17.295 2.704 -4.267 0.026 +ATOM 39 CA ALA B 10 17.068 0.592 -0.650 0.000 +ATOM 40 CB ALA B 10 16.335 0.365 -0.760 0.061 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2195.88 ENERGY -1.96542E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 3.500 0.637 0.000 0.072 +ATOM 3 CA ALA A 2 3.684 -3.766 0.000 0.027 +ATOM 4 CB ALA A 2 3.258 -3.859 0.549 0.024 +ATOM 5 CA ALA A 3 2.443 -3.770 -3.588 0.023 +ATOM 6 CB ALA A 3 2.307 -3.100 -3.924 0.044 +ATOM 7 CA ALA A 4 6.040 -4.582 -4.333 0.002 +ATOM 8 CB ALA A 4 6.636 -4.166 -4.180 0.053 +ATOM 9 CA ALA A 5 5.615 -7.665 -2.161 0.049 +ATOM 10 CB ALA A 5 5.452 -7.586 -1.484 0.336 +ATOM 11 CA ALA A 6 2.841 -8.567 -4.579 0.009 +ATOM 12 CB ALA A 6 2.173 -8.223 -4.426 0.013 +ATOM 13 CA ALA A 7 4.978 -7.657 -7.710 0.010 +ATOM 14 CB ALA A 7 4.801 -7.090 -8.159 0.081 +ATOM 15 CA ALA A 8 7.789 -9.860 -6.497 0.026 +ATOM 16 CB ALA A 8 8.065 -9.907 -5.814 0.004 +ATOM 17 CA ALA A 9 5.492 -12.755 -5.711 0.010 +ATOM 18 CB ALA A 9 5.075 -12.284 -5.343 0.015 +ATOM 19 CA ALA A 10 4.121 -12.937 -9.282 0.004 +ATOM 20 CB ALA A 10 3.872 -12.292 -9.525 0.033 +TER +ATOM 21 CA ALA B 1 11.507 -14.099 -13.661 0.005 +ATOM 22 CB ALA B 1 12.120 -14.127 -14.092 0.055 +ATOM 23 CA ALA B 2 10.925 -10.418 -12.790 0.012 +ATOM 24 CB ALA B 2 10.324 -10.251 -12.336 0.035 +ATOM 25 CA ALA B 3 13.900 -7.937 -12.978 0.021 +ATOM 26 CB ALA B 3 14.588 -7.901 -13.252 0.019 +ATOM 27 CA ALA B 4 11.472 -5.075 -13.450 0.014 +ATOM 28 CB ALA B 4 10.793 -4.992 -13.755 0.008 +ATOM 29 CA ALA B 5 10.406 -5.440 -9.843 0.003 +ATOM 30 CB ALA B 5 10.131 -5.590 -9.134 0.238 +ATOM 31 CA ALA B 6 13.959 -6.013 -8.733 0.014 +ATOM 32 CB ALA B 6 14.341 -6.603 -8.974 0.109 +ATOM 33 CA ALA B 7 14.568 -2.302 -9.266 0.010 +ATOM 34 CB ALA B 7 13.856 -2.181 -9.590 0.038 +ATOM 35 CA ALA B 8 15.134 -1.427 -5.623 0.035 +ATOM 36 CB ALA B 8 15.735 -1.754 -5.362 0.050 +ATOM 37 CA ALA B 9 16.659 1.700 -4.114 0.006 +ATOM 38 CB ALA B 9 16.260 2.314 -4.375 0.030 +ATOM 39 CA ALA B 10 17.801 0.998 -0.537 0.000 +ATOM 40 CB ALA B 10 17.192 0.728 -0.215 0.013 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2202.47 ENERGY -2.55604E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.237 0.146 0.508 0.020 +ATOM 3 CA ALA A 2 4.799 -3.669 0.000 0.064 +ATOM 4 CB ALA A 2 4.566 -4.309 0.376 0.121 +ATOM 5 CA ALA A 3 3.556 -3.544 -3.592 0.019 +ATOM 6 CB ALA A 3 2.942 -3.206 -3.900 0.141 +ATOM 7 CA ALA A 4 7.129 -4.719 -4.065 0.013 +ATOM 8 CB ALA A 4 7.788 -4.341 -4.232 0.016 +ATOM 9 CA ALA A 5 6.326 -7.875 -2.218 0.009 +ATOM 10 CB ALA A 5 6.604 -7.680 -1.567 0.073 +ATOM 11 CA ALA A 6 3.462 -8.465 -4.666 0.025 +ATOM 12 CB ALA A 6 2.735 -8.172 -4.853 0.064 +ATOM 13 CA ALA A 7 5.602 -7.796 -7.694 0.008 +ATOM 14 CB ALA A 7 5.953 -7.142 -7.627 0.159 +ATOM 15 CA ALA A 8 8.332 -9.977 -6.330 0.009 +ATOM 16 CB ALA A 8 8.794 -9.528 -5.962 0.019 +ATOM 17 CA ALA A 9 5.948 -12.825 -5.560 0.013 +ATOM 18 CB ALA A 9 5.299 -12.720 -5.276 0.022 +ATOM 19 CA ALA A 10 4.742 -13.062 -9.136 0.017 +ATOM 20 CB ALA A 10 4.748 -12.384 -9.411 0.019 +TER +ATOM 21 CA ALA B 1 12.326 -13.816 -14.056 0.005 +ATOM 22 CB ALA B 1 12.694 -13.870 -14.644 0.014 +ATOM 23 CA ALA B 2 11.395 -10.250 -12.980 0.001 +ATOM 24 CB ALA B 2 11.161 -9.885 -12.364 0.003 +ATOM 25 CA ALA B 3 14.196 -7.618 -12.714 0.002 +ATOM 26 CB ALA B 3 14.672 -7.811 -13.294 0.009 +ATOM 27 CA ALA B 4 11.664 -4.850 -12.358 0.024 +ATOM 28 CB ALA B 4 11.486 -4.892 -13.078 0.078 +ATOM 29 CA ALA B 5 11.081 -5.786 -8.719 0.021 +ATOM 30 CB ALA B 5 10.564 -6.294 -8.804 0.033 +ATOM 31 CA ALA B 6 14.829 -5.457 -7.986 0.009 +ATOM 32 CB ALA B 6 15.328 -5.885 -8.142 0.126 +ATOM 33 CA ALA B 7 14.775 -1.802 -8.911 0.017 +ATOM 34 CB ALA B 7 14.505 -1.198 -9.108 0.046 +ATOM 35 CA ALA B 8 16.409 -1.026 -5.534 0.015 +ATOM 36 CB ALA B 8 17.163 -1.172 -5.554 0.138 +ATOM 37 CA ALA B 9 17.017 2.013 -3.419 0.005 +ATOM 38 CB ALA B 9 16.458 2.452 -3.161 0.056 +ATOM 39 CA ALA B 10 18.949 0.235 -0.695 0.000 +ATOM 40 CB ALA B 10 18.700 -0.371 -0.347 0.090 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2211.89 ENERGY -2.88034E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.274 0.523 0.326 0.034 +ATOM 3 CA ALA A 2 4.813 -3.632 0.000 0.018 +ATOM 4 CB ALA A 2 4.729 -4.406 -0.167 0.184 +ATOM 5 CA ALA A 3 4.351 -4.273 -3.668 0.051 +ATOM 6 CB ALA A 3 3.955 -3.632 -3.677 0.172 +ATOM 7 CA ALA A 4 7.758 -5.871 -4.057 0.039 +ATOM 8 CB ALA A 4 8.468 -5.695 -4.157 0.087 +ATOM 9 CA ALA A 5 7.341 -8.274 -1.167 0.018 +ATOM 10 CB ALA A 5 7.284 -8.534 -0.534 0.053 +ATOM 11 CA ALA A 6 4.097 -9.319 -2.874 0.013 +ATOM 12 CB ALA A 6 3.437 -9.101 -2.572 0.082 +ATOM 13 CA ALA A 7 5.994 -9.728 -6.117 0.020 +ATOM 14 CB ALA A 7 6.502 -9.219 -6.274 0.053 +ATOM 15 CA ALA A 8 8.561 -11.803 -4.247 0.007 +ATOM 16 CB ALA A 8 8.940 -11.420 -3.723 0.070 +ATOM 17 CA ALA A 9 5.894 -14.134 -2.773 0.043 +ATOM 18 CB ALA A 9 5.427 -14.159 -2.178 0.016 +ATOM 19 CA ALA A 10 4.706 -14.985 -6.300 0.007 +ATOM 20 CB ALA A 10 4.743 -14.541 -6.870 0.059 +TER +ATOM 21 CA ALA B 1 12.708 -16.959 -10.706 0.001 +ATOM 22 CB ALA B 1 12.836 -17.001 -11.420 0.026 +ATOM 23 CA ALA B 2 11.578 -13.403 -10.141 0.036 +ATOM 24 CB ALA B 2 11.029 -13.235 -9.713 0.008 +ATOM 25 CA ALA B 3 13.845 -10.451 -10.976 0.011 +ATOM 26 CB ALA B 3 14.113 -10.313 -11.696 0.051 +ATOM 27 CA ALA B 4 11.073 -7.962 -10.784 0.010 +ATOM 28 CB ALA B 4 10.374 -7.967 -10.968 0.062 +ATOM 29 CA ALA B 5 11.456 -7.882 -7.006 0.004 +ATOM 30 CB ALA B 5 11.227 -8.566 -6.853 0.040 +ATOM 31 CA ALA B 6 15.189 -7.314 -7.474 0.009 +ATOM 32 CB ALA B 6 15.293 -7.727 -8.030 0.025 +ATOM 33 CA ALA B 7 14.482 -3.609 -7.647 0.003 +ATOM 34 CB ALA B 7 13.799 -3.485 -7.380 0.172 +ATOM 35 CA ALA B 8 17.386 -2.078 -5.681 0.009 +ATOM 36 CB ALA B 8 17.997 -2.153 -6.031 0.088 +ATOM 37 CA ALA B 9 17.177 1.097 -3.583 0.018 +ATOM 38 CB ALA B 9 16.406 1.152 -3.546 0.155 +ATOM 39 CA ALA B 10 20.399 0.326 -1.786 0.000 +ATOM 40 CB ALA B 10 20.385 0.682 -1.066 0.060 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2221.89 ENERGY -1.88276E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.037 +ATOM 2 CB ALA A 1 4.470 -0.251 0.183 0.029 +ATOM 3 CA ALA A 2 3.751 -3.703 0.000 0.010 +ATOM 4 CB ALA A 2 3.416 -4.174 0.389 0.072 +ATOM 5 CA ALA A 3 3.638 -5.218 -3.452 0.010 +ATOM 6 CB ALA A 3 3.007 -4.974 -3.810 0.109 +ATOM 7 CA ALA A 4 7.250 -6.218 -2.943 0.027 +ATOM 8 CB ALA A 4 7.705 -5.631 -3.005 0.023 +ATOM 9 CA ALA A 5 6.416 -8.584 -0.045 0.026 +ATOM 10 CB ALA A 5 6.366 -8.313 0.561 0.049 +ATOM 11 CA ALA A 6 3.101 -9.416 -1.744 0.007 +ATOM 12 CB ALA A 6 2.394 -9.164 -1.699 0.025 +ATOM 13 CA ALA A 7 4.974 -10.571 -4.884 0.003 +ATOM 14 CB ALA A 7 5.497 -10.048 -4.681 0.027 +ATOM 15 CA ALA A 8 7.318 -12.578 -2.652 0.008 +ATOM 16 CB ALA A 8 7.686 -12.120 -2.137 0.005 +ATOM 17 CA ALA A 9 4.379 -13.968 -0.656 0.010 +ATOM 18 CB ALA A 9 3.681 -13.750 -0.428 0.031 +ATOM 19 CA ALA A 10 2.983 -15.549 -3.794 0.000 +ATOM 20 CB ALA A 10 3.072 -15.281 -4.483 0.054 +TER +ATOM 21 CA ALA B 1 10.618 -17.661 -6.602 0.006 +ATOM 22 CB ALA B 1 10.648 -18.201 -7.175 0.055 +ATOM 23 CA ALA B 2 10.086 -14.009 -7.474 0.035 +ATOM 24 CB ALA B 2 9.821 -13.703 -6.898 0.043 +ATOM 25 CA ALA B 3 11.370 -11.602 -10.139 0.053 +ATOM 26 CB ALA B 3 11.371 -11.445 -10.879 0.032 +ATOM 27 CA ALA B 4 9.037 -8.921 -8.713 0.003 +ATOM 28 CB ALA B 4 8.384 -8.944 -8.404 0.077 +ATOM 29 CA ALA B 5 11.031 -8.918 -5.503 0.039 +ATOM 30 CB ALA B 5 10.452 -9.242 -5.056 0.008 +ATOM 31 CA ALA B 6 14.162 -8.058 -7.396 0.015 +ATOM 32 CB ALA B 6 13.876 -8.264 -8.062 0.012 +ATOM 33 CA ALA B 7 13.550 -4.677 -5.881 0.027 +ATOM 34 CB ALA B 7 12.869 -4.974 -5.647 0.040 +ATOM 35 CA ALA B 8 16.199 -2.540 -4.104 0.018 +ATOM 36 CB ALA B 8 16.738 -2.874 -3.866 0.014 +ATOM 37 CA ALA B 9 16.268 1.239 -3.855 0.066 +ATOM 38 CB ALA B 9 15.876 1.567 -3.355 0.090 +ATOM 39 CA ALA B 10 19.959 1.572 -3.244 0.000 +ATOM 40 CB ALA B 10 20.511 1.758 -2.781 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2228.55 ENERGY -2.55411E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 3.694 0.357 0.656 0.066 +ATOM 3 CA ALA A 2 3.882 -3.793 0.000 0.006 +ATOM 4 CB ALA A 2 3.598 -4.428 -0.195 0.269 +ATOM 5 CA ALA A 3 3.546 -3.393 -3.741 0.027 +ATOM 6 CB ALA A 3 3.134 -3.439 -4.347 0.068 +ATOM 7 CA ALA A 4 6.911 -5.097 -4.121 0.019 +ATOM 8 CB ALA A 4 7.547 -4.665 -4.085 0.113 +ATOM 9 CA ALA A 5 5.458 -8.005 -2.183 0.036 +ATOM 10 CB ALA A 5 5.114 -8.381 -1.646 0.081 +ATOM 11 CA ALA A 6 2.374 -8.130 -4.333 0.019 +ATOM 12 CB ALA A 6 1.856 -7.606 -4.431 0.047 +ATOM 13 CA ALA A 7 4.504 -8.289 -7.460 0.010 +ATOM 14 CB ALA A 7 4.987 -7.766 -7.504 0.054 +ATOM 15 CA ALA A 8 6.792 -10.749 -5.767 0.020 +ATOM 16 CB ALA A 8 7.433 -10.745 -5.434 0.004 +ATOM 17 CA ALA A 9 3.790 -12.840 -4.691 0.033 +ATOM 18 CB ALA A 9 3.629 -12.216 -4.324 0.033 +ATOM 19 CA ALA A 10 3.013 -14.102 -8.264 0.004 +ATOM 20 CB ALA A 10 2.850 -13.655 -8.902 0.026 +TER +ATOM 21 CA ALA B 1 9.733 -13.655 -10.870 0.028 +ATOM 22 CB ALA B 1 10.178 -13.921 -11.490 0.007 +ATOM 23 CA ALA B 2 8.399 -10.144 -10.462 0.037 +ATOM 24 CB ALA B 2 8.073 -10.010 -9.804 0.010 +ATOM 25 CA ALA B 3 9.637 -7.289 -12.599 0.025 +ATOM 26 CB ALA B 3 9.366 -7.453 -13.245 0.043 +ATOM 27 CA ALA B 4 8.399 -4.932 -9.904 0.012 +ATOM 28 CB ALA B 4 7.671 -4.817 -9.792 0.051 +ATOM 29 CA ALA B 5 10.310 -6.963 -7.257 0.029 +ATOM 30 CB ALA B 5 10.528 -7.627 -7.565 0.033 +ATOM 31 CA ALA B 6 13.467 -4.941 -7.981 0.079 +ATOM 32 CB ALA B 6 13.875 -4.605 -8.550 0.052 +ATOM 33 CA ALA B 7 12.638 -2.313 -5.359 0.023 +ATOM 34 CB ALA B 7 12.190 -2.425 -4.875 0.068 +ATOM 35 CA ALA B 8 15.812 -0.456 -4.079 0.021 +ATOM 36 CB ALA B 8 16.450 -0.745 -4.312 0.021 +ATOM 37 CA ALA B 9 16.476 2.653 -1.975 0.020 +ATOM 38 CB ALA B 9 15.981 2.972 -1.417 0.025 +ATOM 39 CA ALA B 10 20.170 3.252 -1.684 0.000 +ATOM 40 CB ALA B 10 20.387 3.554 -1.031 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2238.36 ENERGY -2.70844E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.037 +ATOM 2 CB ALA A 1 4.106 0.709 0.035 0.065 +ATOM 3 CA ALA A 2 5.029 -3.607 0.000 0.018 +ATOM 4 CB ALA A 2 5.027 -4.307 0.348 0.179 +ATOM 5 CA ALA A 3 3.901 -4.114 -3.583 0.018 +ATOM 6 CB ALA A 3 3.888 -3.827 -4.284 0.021 +ATOM 7 CA ALA A 4 6.912 -6.397 -3.972 0.049 +ATOM 8 CB ALA A 4 7.601 -6.338 -4.156 0.028 +ATOM 9 CA ALA A 5 5.303 -8.763 -1.524 0.038 +ATOM 10 CB ALA A 5 5.177 -8.450 -0.888 0.050 +ATOM 11 CA ALA A 6 2.160 -8.895 -3.646 0.013 +ATOM 12 CB ALA A 6 1.899 -8.280 -3.931 0.065 +ATOM 13 CA ALA A 7 4.172 -9.306 -6.870 0.026 +ATOM 14 CB ALA A 7 4.601 -8.756 -7.142 0.104 +ATOM 15 CA ALA A 8 6.665 -11.605 -5.230 0.023 +ATOM 16 CB ALA A 8 7.000 -10.975 -4.930 0.034 +ATOM 17 CA ALA A 9 3.891 -14.179 -4.837 0.010 +ATOM 18 CB ALA A 9 3.411 -13.563 -4.648 0.013 +ATOM 19 CA ALA A 10 3.988 -15.070 -8.527 0.012 +ATOM 20 CB ALA A 10 3.845 -14.535 -9.051 0.114 +TER +ATOM 21 CA ALA B 1 9.158 -13.967 -10.172 0.012 +ATOM 22 CB ALA B 1 9.215 -14.442 -10.780 0.067 +ATOM 23 CA ALA B 2 7.989 -10.453 -10.974 0.049 +ATOM 24 CB ALA B 2 7.555 -10.491 -10.366 0.114 +ATOM 25 CA ALA B 3 10.091 -7.499 -11.858 0.029 +ATOM 26 CB ALA B 3 10.464 -7.402 -12.477 0.025 +ATOM 27 CA ALA B 4 8.575 -5.626 -8.943 0.050 +ATOM 28 CB ALA B 4 7.913 -5.654 -8.771 0.006 +ATOM 29 CA ALA B 5 11.075 -7.431 -6.688 0.014 +ATOM 30 CB ALA B 5 11.187 -8.083 -7.063 0.016 +ATOM 31 CA ALA B 6 13.787 -4.965 -7.565 0.033 +ATOM 32 CB ALA B 6 13.814 -4.461 -8.239 0.016 +ATOM 33 CA ALA B 7 12.585 -2.461 -4.992 0.014 +ATOM 34 CB ALA B 7 12.213 -2.737 -4.387 0.045 +ATOM 35 CA ALA B 8 16.099 -1.066 -4.645 0.015 +ATOM 36 CB ALA B 8 15.936 -0.657 -5.315 0.029 +ATOM 37 CA ALA B 9 16.892 1.917 -2.366 0.019 +ATOM 38 CB ALA B 9 16.819 1.959 -1.645 0.026 +ATOM 39 CA ALA B 10 20.656 2.472 -2.344 0.000 +ATOM 40 CB ALA B 10 21.000 2.609 -1.662 0.004 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2248.36 ENERGY -1.88329E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.439 0.399 0.175 0.044 +ATOM 3 CA ALA A 2 6.076 -3.004 0.000 0.056 +ATOM 4 CB ALA A 2 6.218 -3.447 0.582 0.219 +ATOM 5 CA ALA A 3 3.959 -5.785 -1.424 0.019 +ATOM 6 CB ALA A 3 3.439 -5.811 -1.976 0.018 +ATOM 7 CA ALA A 4 7.304 -7.602 -1.360 0.040 +ATOM 8 CB ALA A 4 8.042 -7.568 -1.405 0.022 +ATOM 9 CA ALA A 5 5.940 -9.729 1.524 0.007 +ATOM 10 CB ALA A 5 6.144 -9.234 2.049 0.040 +ATOM 11 CA ALA A 6 2.608 -10.071 -0.344 0.009 +ATOM 12 CB ALA A 6 2.059 -9.621 -0.593 0.104 +ATOM 13 CA ALA A 7 4.403 -11.458 -3.456 0.014 +ATOM 14 CB ALA A 7 5.057 -11.373 -3.881 0.047 +ATOM 15 CA ALA A 8 6.461 -13.825 -1.325 0.023 +ATOM 16 CB ALA A 8 6.664 -13.732 -0.653 0.054 +ATOM 17 CA ALA A 9 3.378 -16.126 -1.329 0.037 +ATOM 18 CB ALA A 9 2.686 -15.938 -1.597 0.009 +ATOM 19 CA ALA A 10 5.010 -17.682 -4.383 0.051 +ATOM 20 CB ALA A 10 5.582 -17.322 -4.735 0.037 +TER +ATOM 21 CA ALA B 1 10.634 -17.103 -7.133 0.005 +ATOM 22 CB ALA B 1 10.785 -17.682 -7.528 0.051 +ATOM 23 CA ALA B 2 9.013 -13.776 -7.864 0.009 +ATOM 24 CB ALA B 2 8.432 -13.538 -7.475 0.091 +ATOM 25 CA ALA B 3 10.163 -10.427 -9.139 0.003 +ATOM 26 CB ALA B 3 9.813 -10.013 -9.678 0.057 +ATOM 27 CA ALA B 4 8.976 -8.489 -6.177 0.060 +ATOM 28 CB ALA B 4 8.337 -8.150 -5.862 0.006 +ATOM 29 CA ALA B 5 12.117 -9.521 -4.288 0.009 +ATOM 30 CB ALA B 5 12.247 -10.162 -4.450 0.054 +ATOM 31 CA ALA B 6 14.357 -7.402 -6.563 0.052 +ATOM 32 CB ALA B 6 14.363 -7.779 -7.227 0.037 +ATOM 33 CA ALA B 7 13.291 -4.085 -4.933 0.060 +ATOM 34 CB ALA B 7 12.653 -3.994 -4.731 0.004 +ATOM 35 CA ALA B 8 16.607 -3.190 -3.261 0.011 +ATOM 36 CB ALA B 8 17.052 -3.773 -3.206 0.054 +ATOM 37 CA ALA B 9 17.570 0.478 -3.145 0.015 +ATOM 38 CB ALA B 9 17.259 0.859 -2.546 0.023 +ATOM 39 CA ALA B 10 21.275 1.203 -3.479 0.000 +ATOM 40 CB ALA B 10 21.840 1.148 -2.967 0.002 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2257.03 ENERGY -1.41103E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 3.987 0.517 0.523 0.179 +ATOM 3 CA ALA A 2 5.466 -3.444 0.000 0.008 +ATOM 4 CB ALA A 2 5.625 -4.141 0.204 0.031 +ATOM 5 CA ALA A 3 3.609 -5.677 -2.455 0.029 +ATOM 6 CB ALA A 3 3.452 -5.358 -3.114 0.080 +ATOM 7 CA ALA A 4 6.422 -8.139 -3.153 0.026 +ATOM 8 CB ALA A 4 6.946 -7.694 -2.845 0.062 +ATOM 9 CA ALA A 5 5.147 -10.597 -0.472 0.003 +ATOM 10 CB ALA A 5 4.558 -10.776 -0.081 0.015 +ATOM 11 CA ALA A 6 2.207 -11.634 -2.638 0.016 +ATOM 12 CB ALA A 6 1.518 -11.547 -2.441 0.004 +ATOM 13 CA ALA A 7 4.330 -11.920 -5.851 0.027 +ATOM 14 CB ALA A 7 4.594 -11.229 -6.189 0.063 +ATOM 15 CA ALA A 8 5.624 -15.337 -4.664 0.009 +ATOM 16 CB ALA A 8 5.771 -15.607 -3.969 0.059 +ATOM 17 CA ALA A 9 2.642 -17.126 -6.151 0.021 +ATOM 18 CB ALA A 9 1.955 -17.063 -5.825 0.046 +ATOM 19 CA ALA A 10 4.773 -17.602 -9.267 0.013 +ATOM 20 CB ALA A 10 5.143 -17.019 -9.615 0.079 +TER +ATOM 21 CA ALA B 1 9.452 -15.465 -11.546 0.027 +ATOM 22 CB ALA B 1 9.514 -15.225 -12.230 0.033 +ATOM 23 CA ALA B 2 8.532 -12.037 -10.132 0.020 +ATOM 24 CB ALA B 2 8.494 -12.136 -9.435 0.045 +ATOM 25 CA ALA B 3 9.928 -8.745 -11.215 0.023 +ATOM 26 CB ALA B 3 9.838 -8.370 -11.784 0.024 +ATOM 27 CA ALA B 4 8.979 -7.561 -7.679 0.007 +ATOM 28 CB ALA B 4 8.354 -7.318 -7.387 0.068 +ATOM 29 CA ALA B 5 12.184 -9.171 -6.543 0.033 +ATOM 30 CB ALA B 5 11.837 -9.825 -6.759 0.065 +ATOM 31 CA ALA B 6 14.051 -6.844 -8.943 0.021 +ATOM 32 CB ALA B 6 13.980 -6.646 -9.644 0.200 +ATOM 33 CA ALA B 7 12.999 -4.084 -6.588 0.033 +ATOM 34 CB ALA B 7 12.305 -4.385 -6.383 0.038 +ATOM 35 CA ALA B 8 16.086 -3.783 -4.414 0.036 +ATOM 36 CB ALA B 8 16.461 -4.394 -4.128 0.032 +ATOM 37 CA ALA B 9 17.346 -0.252 -3.976 0.002 +ATOM 38 CB ALA B 9 16.697 -0.242 -3.551 0.025 +ATOM 39 CA ALA B 10 20.932 0.489 -2.871 0.000 +ATOM 40 CB ALA B 10 21.236 0.519 -2.210 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2262.96 ENERGY -1.89302E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 3.817 0.651 0.371 0.027 +ATOM 3 CA ALA A 2 4.979 -3.588 0.000 0.005 +ATOM 4 CB ALA A 2 5.494 -3.756 0.562 0.059 +ATOM 5 CA ALA A 3 2.367 -5.964 -1.410 0.024 +ATOM 6 CB ALA A 3 1.682 -6.021 -1.658 0.013 +ATOM 7 CA ALA A 4 5.140 -8.529 -1.729 0.014 +ATOM 8 CB ALA A 4 5.887 -8.480 -1.867 0.017 +ATOM 9 CA ALA A 5 3.927 -10.189 1.485 0.032 +ATOM 10 CB ALA A 5 4.079 -9.799 2.100 0.021 +ATOM 11 CA ALA A 6 1.505 -12.128 -0.600 0.013 +ATOM 12 CB ALA A 6 1.207 -11.638 -1.146 0.008 +ATOM 13 CA ALA A 7 4.281 -12.976 -3.053 0.005 +ATOM 14 CB ALA A 7 4.967 -12.643 -2.944 0.015 +ATOM 15 CA ALA A 8 5.032 -16.025 -1.002 0.002 +ATOM 16 CB ALA A 8 5.115 -15.814 -0.289 0.020 +ATOM 17 CA ALA A 9 2.110 -17.716 -2.781 0.026 +ATOM 18 CB ALA A 9 1.522 -17.758 -3.153 0.032 +ATOM 19 CA ALA A 10 4.292 -18.483 -5.818 0.023 +ATOM 20 CB ALA A 10 4.274 -18.109 -6.481 0.062 +TER +ATOM 21 CA ALA B 1 7.745 -17.391 -8.733 0.018 +ATOM 22 CB ALA B 1 7.449 -17.625 -9.382 0.075 +ATOM 23 CA ALA B 2 7.848 -13.871 -7.170 0.004 +ATOM 24 CB ALA B 2 8.123 -13.553 -6.523 0.037 +ATOM 25 CA ALA B 3 9.214 -10.925 -9.175 0.066 +ATOM 26 CB ALA B 3 8.842 -10.520 -9.682 0.029 +ATOM 27 CA ALA B 4 8.678 -8.480 -6.326 0.012 +ATOM 28 CB ALA B 4 8.227 -8.780 -5.850 0.007 +ATOM 29 CA ALA B 5 11.550 -10.232 -4.470 0.063 +ATOM 30 CB ALA B 5 11.907 -10.763 -4.013 0.035 +ATOM 31 CA ALA B 6 13.621 -8.821 -7.310 0.039 +ATOM 32 CB ALA B 6 14.015 -9.100 -7.923 0.037 +ATOM 33 CA ALA B 7 12.388 -5.300 -6.670 0.065 +ATOM 34 CB ALA B 7 11.628 -5.235 -6.443 0.032 +ATOM 35 CA ALA B 8 15.663 -4.655 -4.814 0.092 +ATOM 36 CB ALA B 8 16.082 -5.227 -4.559 0.053 +ATOM 37 CA ALA B 9 16.709 -1.068 -4.680 0.004 +ATOM 38 CB ALA B 9 16.304 -0.511 -4.460 0.012 +ATOM 39 CA ALA B 10 20.122 -1.424 -2.956 0.000 +ATOM 40 CB ALA B 10 20.025 -1.212 -2.192 0.154 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2271.59 ENERGY -2.18919E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 4.058 0.157 0.702 0.059 +ATOM 3 CA ALA A 2 4.705 -3.702 0.000 0.002 +ATOM 4 CB ALA A 2 5.273 -3.480 0.425 0.074 +ATOM 5 CA ALA A 3 2.290 -6.593 -0.311 0.003 +ATOM 6 CB ALA A 3 2.008 -6.725 -0.942 0.046 +ATOM 7 CA ALA A 4 5.045 -9.156 0.061 0.001 +ATOM 8 CB ALA A 4 5.497 -8.652 0.319 0.119 +ATOM 9 CA ALA A 5 3.587 -10.779 3.163 0.006 +ATOM 10 CB ALA A 5 3.132 -10.413 3.538 0.044 +ATOM 11 CA ALA A 6 1.402 -12.904 0.939 0.019 +ATOM 12 CB ALA A 6 0.701 -12.747 0.736 0.091 +ATOM 13 CA ALA A 7 4.585 -14.181 -0.746 0.021 +ATOM 14 CB ALA A 7 5.187 -13.748 -0.901 0.017 +ATOM 15 CA ALA A 8 5.156 -16.509 2.183 0.036 +ATOM 16 CB ALA A 8 5.069 -16.390 2.930 0.036 +ATOM 17 CA ALA A 9 2.158 -18.690 1.099 0.006 +ATOM 18 CB ALA A 9 1.530 -18.372 0.900 0.025 +ATOM 19 CA ALA A 10 3.756 -18.990 -2.246 0.003 +ATOM 20 CB ALA A 10 3.869 -18.409 -2.746 0.113 +TER +ATOM 21 CA ALA B 1 6.531 -18.952 -5.775 0.020 +ATOM 22 CB ALA B 1 5.852 -18.829 -6.106 0.033 +ATOM 23 CA ALA B 2 7.768 -15.531 -4.600 0.026 +ATOM 24 CB ALA B 2 8.041 -15.763 -3.936 0.030 +ATOM 25 CA ALA B 3 9.304 -12.786 -6.881 0.019 +ATOM 26 CB ALA B 3 9.290 -12.527 -7.550 0.040 +ATOM 27 CA ALA B 4 8.550 -10.468 -3.928 0.039 +ATOM 28 CB ALA B 4 7.981 -10.525 -3.468 0.032 +ATOM 29 CA ALA B 5 11.971 -11.202 -2.472 0.033 +ATOM 30 CB ALA B 5 12.308 -11.440 -1.842 0.060 +ATOM 31 CA ALA B 6 13.558 -11.443 -5.936 0.014 +ATOM 32 CB ALA B 6 13.341 -12.076 -5.825 0.046 +ATOM 33 CA ALA B 7 12.719 -7.917 -6.907 0.022 +ATOM 34 CB ALA B 7 11.989 -8.075 -6.843 0.025 +ATOM 35 CA ALA B 8 15.703 -6.674 -4.829 0.051 +ATOM 36 CB ALA B 8 16.294 -7.177 -4.655 0.185 +ATOM 37 CA ALA B 9 17.356 -3.247 -5.424 0.014 +ATOM 38 CB ALA B 9 16.729 -2.900 -5.161 0.093 +ATOM 39 CA ALA B 10 19.030 -3.175 -1.994 0.000 +ATOM 40 CB ALA B 10 18.638 -2.678 -1.647 0.016 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2277.39 ENERGY -2.89857E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 3.625 0.365 0.682 0.013 +ATOM 3 CA ALA A 2 4.531 -3.738 0.000 0.018 +ATOM 4 CB ALA A 2 4.766 -4.398 0.285 0.038 +ATOM 5 CA ALA A 3 1.853 -6.336 -0.613 0.011 +ATOM 6 CB ALA A 3 1.469 -6.218 -1.217 0.035 +ATOM 7 CA ALA A 4 4.557 -8.995 -0.960 0.003 +ATOM 8 CB ALA A 4 5.318 -8.906 -0.824 0.061 +ATOM 9 CA ALA A 5 2.789 -10.739 1.932 0.012 +ATOM 10 CB ALA A 5 2.267 -10.479 2.367 0.004 +ATOM 11 CA ALA A 6 0.669 -12.846 -0.394 0.008 +ATOM 12 CB ALA A 6 0.082 -12.634 -0.796 0.056 +ATOM 13 CA ALA A 7 3.706 -13.571 -2.607 0.062 +ATOM 14 CB ALA A 7 4.076 -12.927 -2.591 0.073 +ATOM 15 CA ALA A 8 5.035 -16.293 -0.377 0.015 +ATOM 16 CB ALA A 8 5.193 -16.393 0.364 0.096 +ATOM 17 CA ALA A 9 1.971 -18.418 -1.031 0.019 +ATOM 18 CB ALA A 9 1.233 -18.285 -0.917 0.037 +ATOM 19 CA ALA A 10 2.726 -18.657 -4.749 0.009 +ATOM 20 CB ALA A 10 3.295 -18.299 -5.044 0.030 +TER +ATOM 21 CA ALA B 1 6.800 -17.519 -8.232 0.028 +ATOM 22 CB ALA B 1 6.369 -17.726 -8.850 0.071 +ATOM 23 CA ALA B 2 7.215 -14.418 -6.144 0.003 +ATOM 24 CB ALA B 2 7.763 -14.381 -5.652 0.026 +ATOM 25 CA ALA B 3 8.760 -11.410 -7.975 0.006 +ATOM 26 CB ALA B 3 8.895 -10.781 -8.344 0.017 +ATOM 27 CA ALA B 4 7.995 -9.097 -5.064 0.011 +ATOM 28 CB ALA B 4 7.344 -9.328 -4.798 0.111 +ATOM 29 CA ALA B 5 11.171 -10.130 -3.291 0.041 +ATOM 30 CB ALA B 5 10.938 -10.722 -2.854 0.038 +ATOM 31 CA ALA B 6 13.097 -10.801 -6.544 0.005 +ATOM 32 CB ALA B 6 12.774 -11.066 -7.142 0.094 +ATOM 33 CA ALA B 7 12.708 -7.204 -7.703 0.027 +ATOM 34 CB ALA B 7 12.207 -6.692 -7.890 0.014 +ATOM 35 CA ALA B 8 14.324 -5.753 -4.578 0.025 +ATOM 36 CB ALA B 8 14.622 -6.368 -4.185 0.232 +ATOM 37 CA ALA B 9 16.840 -3.517 -6.313 0.080 +ATOM 38 CB ALA B 9 16.635 -2.825 -6.432 0.033 +ATOM 39 CA ALA B 10 17.864 -2.156 -2.921 0.000 +ATOM 40 CB ALA B 10 17.706 -1.585 -2.502 0.114 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2283.81 ENERGY -3.23574E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.054 0.400 0.597 0.019 +ATOM 3 CA ALA A 2 4.663 -3.707 0.000 0.011 +ATOM 4 CB ALA A 2 5.149 -3.502 0.547 0.021 +ATOM 5 CA ALA A 3 1.847 -6.124 -0.956 0.015 +ATOM 6 CB ALA A 3 1.229 -5.933 -1.318 0.049 +ATOM 7 CA ALA A 4 4.513 -8.808 -1.519 0.003 +ATOM 8 CB ALA A 4 5.225 -8.672 -1.566 0.011 +ATOM 9 CA ALA A 5 2.727 -11.162 0.920 0.058 +ATOM 10 CB ALA A 5 2.446 -10.924 1.592 0.064 +ATOM 11 CA ALA A 6 0.555 -12.595 -1.804 0.001 +ATOM 12 CB ALA A 6 -0.196 -12.515 -1.989 0.069 +ATOM 13 CA ALA A 7 3.404 -12.216 -4.304 0.034 +ATOM 14 CB ALA A 7 3.885 -11.828 -4.690 0.024 +ATOM 15 CA ALA A 8 5.158 -14.958 -2.406 0.004 +ATOM 16 CB ALA A 8 5.194 -15.109 -1.682 0.118 +ATOM 17 CA ALA A 9 2.195 -17.267 -3.062 0.013 +ATOM 18 CB ALA A 9 1.514 -17.000 -3.025 0.106 +ATOM 19 CA ALA A 10 3.083 -17.798 -6.751 0.016 +ATOM 20 CB ALA A 10 2.972 -17.244 -7.236 0.009 +TER +ATOM 21 CA ALA B 1 7.715 -15.949 -9.873 0.007 +ATOM 22 CB ALA B 1 7.572 -15.390 -10.357 0.042 +ATOM 23 CA ALA B 2 7.468 -12.970 -7.503 0.010 +ATOM 24 CB ALA B 2 7.692 -13.145 -6.759 0.013 +ATOM 25 CA ALA B 3 9.036 -10.009 -9.404 0.003 +ATOM 26 CB ALA B 3 8.864 -10.269 -10.124 0.036 +ATOM 27 CA ALA B 4 8.065 -7.567 -6.631 0.007 +ATOM 28 CB ALA B 4 7.515 -7.503 -6.116 0.039 +ATOM 29 CA ALA B 5 10.590 -9.190 -4.263 0.005 +ATOM 30 CB ALA B 5 10.818 -9.920 -4.040 0.092 +ATOM 31 CA ALA B 6 13.150 -9.453 -7.084 0.014 +ATOM 32 CB ALA B 6 12.833 -9.629 -7.724 0.015 +ATOM 33 CA ALA B 7 12.381 -5.866 -7.888 0.052 +ATOM 34 CB ALA B 7 11.784 -5.781 -7.397 0.008 +ATOM 35 CA ALA B 8 14.049 -4.848 -4.622 0.009 +ATOM 36 CB ALA B 8 14.444 -5.331 -4.212 0.120 +ATOM 37 CA ALA B 9 17.219 -3.541 -6.266 0.032 +ATOM 38 CB ALA B 9 16.992 -3.979 -6.808 0.189 +ATOM 39 CA ALA B 10 16.839 -0.224 -4.409 0.000 +ATOM 40 CB ALA B 10 16.213 0.144 -4.448 0.227 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2293.81 ENERGY -1.55948E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.047 0.489 0.474 0.044 +ATOM 3 CA ALA A 2 4.652 -3.699 0.000 0.009 +ATOM 4 CB ALA A 2 5.173 -3.890 0.508 0.005 +ATOM 5 CA ALA A 3 2.542 -6.631 0.929 0.018 +ATOM 6 CB ALA A 3 1.850 -6.717 0.566 0.036 +ATOM 7 CA ALA A 4 5.316 -8.923 -0.122 0.037 +ATOM 8 CB ALA A 4 5.850 -8.810 0.347 0.028 +ATOM 9 CA ALA A 5 3.352 -11.850 1.358 0.012 +ATOM 10 CB ALA A 5 3.503 -11.841 2.023 0.073 +ATOM 11 CA ALA A 6 0.657 -11.568 -1.206 0.041 +ATOM 12 CB ALA A 6 0.211 -10.958 -1.260 0.020 +ATOM 13 CA ALA A 7 3.247 -11.748 -3.979 0.027 +ATOM 14 CB ALA A 7 3.384 -11.151 -4.395 0.028 +ATOM 15 CA ALA A 8 5.588 -13.827 -1.842 0.015 +ATOM 16 CB ALA A 8 5.644 -13.666 -1.109 0.057 +ATOM 17 CA ALA A 9 2.931 -16.467 -1.022 0.001 +ATOM 18 CB ALA A 9 2.161 -16.548 -0.812 0.058 +ATOM 19 CA ALA A 10 3.197 -17.985 -4.511 0.009 +ATOM 20 CB ALA A 10 3.083 -17.588 -5.137 0.046 +TER +ATOM 21 CA ALA B 1 7.853 -17.266 -6.910 0.005 +ATOM 22 CB ALA B 1 8.038 -17.396 -7.615 0.088 +ATOM 23 CA ALA B 2 7.954 -13.414 -6.767 0.025 +ATOM 24 CB ALA B 2 7.775 -13.149 -6.122 0.011 +ATOM 25 CA ALA B 3 9.481 -10.303 -8.296 0.005 +ATOM 26 CB ALA B 3 9.330 -9.985 -8.985 0.139 +ATOM 27 CA ALA B 4 7.925 -7.959 -5.817 0.039 +ATOM 28 CB ALA B 4 7.200 -8.079 -5.866 0.030 +ATOM 29 CA ALA B 5 10.229 -9.359 -3.176 0.003 +ATOM 30 CB ALA B 5 10.332 -9.999 -2.893 0.030 +ATOM 31 CA ALA B 6 13.232 -9.446 -5.454 0.012 +ATOM 32 CB ALA B 6 13.602 -9.320 -6.067 0.107 +ATOM 33 CA ALA B 7 12.570 -5.925 -6.714 0.003 +ATOM 34 CB ALA B 7 11.851 -5.850 -6.542 0.028 +ATOM 35 CA ALA B 8 13.787 -4.446 -3.515 0.002 +ATOM 36 CB ALA B 8 13.412 -5.102 -3.346 0.099 +ATOM 37 CA ALA B 9 17.316 -4.198 -4.992 0.031 +ATOM 38 CB ALA B 9 17.421 -4.808 -5.538 0.051 +ATOM 39 CA ALA B 10 16.172 -1.830 -7.716 0.000 +ATOM 40 CB ALA B 10 15.498 -2.083 -7.824 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2303.81 ENERGY -3.07096E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 3.813 0.380 0.643 0.019 +ATOM 3 CA ALA A 2 5.810 -3.210 0.000 0.045 +ATOM 4 CB ALA A 2 6.497 -3.555 0.032 0.006 +ATOM 5 CA ALA A 3 4.744 -6.120 2.292 0.012 +ATOM 6 CB ALA A 3 4.141 -6.528 2.257 0.175 +ATOM 7 CA ALA A 4 7.205 -9.041 1.961 0.005 +ATOM 8 CB ALA A 4 7.832 -9.036 1.676 0.050 +ATOM 9 CA ALA A 5 5.190 -10.977 4.471 0.008 +ATOM 10 CB ALA A 5 5.449 -10.900 5.199 0.070 +ATOM 11 CA ALA A 6 2.532 -11.327 1.804 0.006 +ATOM 12 CB ALA A 6 2.049 -10.838 1.549 0.047 +ATOM 13 CA ALA A 7 5.215 -12.198 -0.761 0.038 +ATOM 14 CB ALA A 7 5.808 -11.863 -0.946 0.089 +ATOM 15 CA ALA A 8 7.038 -14.374 1.688 0.062 +ATOM 16 CB ALA A 8 7.065 -14.387 2.397 0.032 +ATOM 17 CA ALA A 9 3.897 -16.345 2.539 0.004 +ATOM 18 CB ALA A 9 3.221 -16.133 2.376 0.106 +ATOM 19 CA ALA A 10 4.363 -18.559 -0.458 0.004 +ATOM 20 CB ALA A 10 4.749 -18.362 -1.091 0.033 +TER +ATOM 21 CA ALA B 1 8.813 -18.939 -1.804 0.021 +ATOM 22 CB ALA B 1 8.886 -19.042 -2.520 0.006 +ATOM 23 CA ALA B 2 9.122 -15.292 -2.526 0.032 +ATOM 24 CB ALA B 2 9.129 -14.867 -1.840 0.051 +ATOM 25 CA ALA B 3 10.525 -13.237 -5.438 0.071 +ATOM 26 CB ALA B 3 10.121 -13.101 -6.026 0.020 +ATOM 27 CA ALA B 4 8.927 -10.072 -4.077 0.070 +ATOM 28 CB ALA B 4 8.531 -9.499 -3.888 0.052 +ATOM 29 CA ALA B 5 11.360 -10.297 -1.181 0.018 +ATOM 30 CB ALA B 5 11.505 -10.650 -0.569 0.011 +ATOM 31 CA ALA B 6 14.113 -10.240 -3.791 0.008 +ATOM 32 CB ALA B 6 14.419 -10.850 -4.133 0.056 +ATOM 33 CA ALA B 7 12.553 -7.096 -5.181 0.022 +ATOM 34 CB ALA B 7 11.999 -6.656 -5.302 0.044 +ATOM 35 CA ALA B 8 14.694 -5.315 -2.672 0.008 +ATOM 36 CB ALA B 8 14.144 -5.454 -2.096 0.078 +ATOM 37 CA ALA B 9 17.887 -6.919 -4.024 0.022 +ATOM 38 CB ALA B 9 17.820 -7.696 -4.009 0.095 +ATOM 39 CA ALA B 10 18.296 -4.540 -6.941 0.000 +ATOM 40 CB ALA B 10 17.883 -4.466 -7.592 0.090 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2310.92 ENERGY -3.24729E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 3.855 0.478 0.531 0.012 +ATOM 3 CA ALA A 2 5.921 -3.196 0.000 0.009 +ATOM 4 CB ALA A 2 6.428 -2.794 -0.396 0.072 +ATOM 5 CA ALA A 3 5.875 -5.636 2.866 0.006 +ATOM 6 CB ALA A 3 5.343 -6.119 2.904 0.035 +ATOM 7 CA ALA A 4 8.218 -8.463 3.676 0.008 +ATOM 8 CB ALA A 4 8.969 -8.457 3.792 0.031 +ATOM 9 CA ALA A 5 6.495 -9.098 7.046 0.037 +ATOM 10 CB ALA A 5 5.977 -8.606 7.324 0.055 +ATOM 11 CA ALA A 6 3.497 -10.469 5.172 0.031 +ATOM 12 CB ALA A 6 3.195 -10.057 4.692 0.009 +ATOM 13 CA ALA A 7 5.832 -12.603 3.084 0.022 +ATOM 14 CB ALA A 7 6.341 -12.206 2.740 0.112 +ATOM 15 CA ALA A 8 6.837 -14.426 6.313 0.007 +ATOM 16 CB ALA A 8 7.158 -13.713 6.316 0.082 +ATOM 17 CA ALA A 9 3.662 -16.449 6.091 0.009 +ATOM 18 CB ALA A 9 2.933 -16.269 6.297 0.066 +ATOM 19 CA ALA A 10 5.068 -18.582 3.229 0.033 +ATOM 20 CB ALA A 10 5.567 -18.348 2.738 0.035 +TER +ATOM 21 CA ALA B 1 10.161 -19.688 1.716 0.091 +ATOM 22 CB ALA B 1 9.542 -20.013 1.571 0.122 +ATOM 23 CA ALA B 2 9.209 -16.098 1.126 0.045 +ATOM 24 CB ALA B 2 9.409 -15.544 1.598 0.090 +ATOM 25 CA ALA B 3 10.526 -14.937 -2.216 0.010 +ATOM 26 CB ALA B 3 9.854 -15.249 -2.471 0.025 +ATOM 27 CA ALA B 4 9.036 -11.445 -1.690 0.041 +ATOM 28 CB ALA B 4 8.428 -11.357 -1.295 0.159 +ATOM 29 CA ALA B 5 11.936 -10.676 0.650 0.028 +ATOM 30 CB ALA B 5 11.860 -11.040 1.306 0.094 +ATOM 31 CA ALA B 6 14.543 -11.772 -1.939 0.019 +ATOM 32 CB ALA B 6 14.533 -12.486 -2.162 0.016 +ATOM 33 CA ALA B 7 13.518 -9.039 -4.352 0.032 +ATOM 34 CB ALA B 7 12.909 -9.412 -4.283 0.073 +ATOM 35 CA ALA B 8 14.881 -6.626 -1.750 0.026 +ATOM 36 CB ALA B 8 15.317 -6.505 -1.160 0.013 +ATOM 37 CA ALA B 9 18.408 -8.029 -2.118 0.009 +ATOM 38 CB ALA B 9 18.618 -8.693 -2.341 0.013 +ATOM 39 CA ALA B 10 19.211 -5.748 -4.965 0.000 +ATOM 40 CB ALA B 10 18.859 -6.056 -5.495 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2319.12 ENERGY -1.88116E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.013 0.459 0.546 0.000 +ATOM 3 CA ALA A 2 5.828 -3.224 0.000 0.002 +ATOM 4 CB ALA A 2 6.462 -3.328 -0.324 0.004 +ATOM 5 CA ALA A 3 6.142 -5.343 3.138 0.008 +ATOM 6 CB ALA A 3 5.612 -5.701 3.459 0.023 +ATOM 7 CA ALA A 4 8.315 -8.417 3.599 0.001 +ATOM 8 CB ALA A 4 9.028 -8.483 3.498 0.007 +ATOM 9 CA ALA A 5 6.719 -8.904 6.996 0.005 +ATOM 10 CB ALA A 5 6.589 -8.347 7.446 0.007 +ATOM 11 CA ALA A 6 3.641 -10.246 5.273 0.009 +ATOM 12 CB ALA A 6 3.154 -9.837 4.838 0.007 +ATOM 13 CA ALA A 7 5.849 -12.537 3.186 0.007 +ATOM 14 CB ALA A 7 6.464 -12.277 2.845 0.008 +ATOM 15 CA ALA A 8 6.963 -14.298 6.376 0.014 +ATOM 16 CB ALA A 8 7.064 -14.273 7.098 0.011 +ATOM 17 CA ALA A 9 3.871 -16.487 6.195 0.003 +ATOM 18 CB ALA A 9 3.175 -16.227 6.027 0.044 +ATOM 19 CA ALA A 10 5.088 -18.188 3.035 0.000 +ATOM 20 CB ALA A 10 5.576 -17.926 2.540 0.002 +TER +ATOM 21 CA ALA B 1 10.111 -19.865 1.570 0.017 +ATOM 22 CB ALA B 1 9.590 -20.233 1.217 0.021 +ATOM 23 CA ALA B 2 9.403 -16.311 0.501 0.023 +ATOM 24 CB ALA B 2 9.489 -15.581 0.729 0.050 +ATOM 25 CA ALA B 3 10.892 -14.806 -2.575 0.017 +ATOM 26 CB ALA B 3 10.338 -14.958 -3.009 0.239 +ATOM 27 CA ALA B 4 9.205 -11.590 -1.556 0.008 +ATOM 28 CB ALA B 4 8.636 -11.275 -1.167 0.021 +ATOM 29 CA ALA B 5 12.139 -10.524 0.619 0.007 +ATOM 30 CB ALA B 5 12.084 -11.055 1.074 0.167 +ATOM 31 CA ALA B 6 14.402 -12.030 -1.945 0.018 +ATOM 32 CB ALA B 6 14.430 -12.594 -2.376 0.058 +ATOM 33 CA ALA B 7 13.079 -9.574 -4.591 0.009 +ATOM 34 CB ALA B 7 12.298 -9.496 -4.368 0.090 +ATOM 35 CA ALA B 8 14.573 -6.749 -2.647 0.038 +ATOM 36 CB ALA B 8 14.459 -7.183 -2.084 0.081 +ATOM 37 CA ALA B 9 18.303 -7.448 -3.870 0.023 +ATOM 38 CB ALA B 9 18.003 -6.779 -3.907 0.078 +ATOM 39 CA ALA B 10 21.269 -7.023 -1.720 0.000 +ATOM 40 CB ALA B 10 21.953 -7.023 -1.577 0.216 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2329.12 ENERGY -2.44939E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.086 0.364 0.594 0.008 +ATOM 3 CA ALA A 2 5.542 -3.383 0.000 0.008 +ATOM 4 CB ALA A 2 6.196 -3.410 -0.319 0.008 +ATOM 5 CA ALA A 3 5.696 -6.187 2.598 0.006 +ATOM 6 CB ALA A 3 5.170 -6.613 2.833 0.005 +ATOM 7 CA ALA A 4 8.390 -8.878 2.656 0.002 +ATOM 8 CB ALA A 4 9.120 -8.926 2.518 0.001 +ATOM 9 CA ALA A 5 6.681 -10.564 5.606 0.005 +ATOM 10 CB ALA A 5 6.473 -10.243 6.243 0.009 +ATOM 11 CA ALA A 6 3.656 -11.287 3.391 0.007 +ATOM 12 CB ALA A 6 3.223 -10.866 3.006 0.009 +ATOM 13 CA ALA A 7 5.920 -12.644 0.674 0.006 +ATOM 14 CB ALA A 7 6.507 -12.244 0.396 0.016 +ATOM 15 CA ALA A 8 7.222 -15.255 3.078 0.012 +ATOM 16 CB ALA A 8 7.634 -15.069 3.673 0.030 +ATOM 17 CA ALA A 9 4.033 -17.325 2.896 0.009 +ATOM 18 CB ALA A 9 3.374 -17.067 2.920 0.013 +ATOM 19 CA ALA A 10 4.992 -18.868 -0.422 0.004 +ATOM 20 CB ALA A 10 5.437 -18.531 -0.937 0.001 +TER +ATOM 21 CA ALA B 1 9.545 -19.242 -2.682 0.023 +ATOM 22 CB ALA B 1 9.220 -19.041 -3.292 0.015 +ATOM 23 CA ALA B 2 9.343 -15.435 -2.841 0.050 +ATOM 24 CB ALA B 2 9.336 -15.081 -2.133 0.098 +ATOM 25 CA ALA B 3 10.649 -13.744 -5.924 0.006 +ATOM 26 CB ALA B 3 10.249 -14.066 -6.373 0.184 +ATOM 27 CA ALA B 4 9.546 -10.446 -4.356 0.036 +ATOM 28 CB ALA B 4 9.194 -10.331 -3.689 0.028 +ATOM 29 CA ALA B 5 12.295 -11.009 -1.760 0.054 +ATOM 30 CB ALA B 5 12.317 -11.686 -1.468 0.023 +ATOM 31 CA ALA B 6 14.762 -11.608 -4.509 0.012 +ATOM 32 CB ALA B 6 14.507 -12.126 -4.962 0.222 +ATOM 33 CA ALA B 7 13.265 -8.572 -6.349 0.074 +ATOM 34 CB ALA B 7 12.610 -8.536 -6.323 0.003 +ATOM 35 CA ALA B 8 14.268 -6.577 -3.288 0.019 +ATOM 36 CB ALA B 8 14.275 -6.686 -2.695 0.058 +ATOM 37 CA ALA B 9 17.627 -5.833 -4.633 0.009 +ATOM 38 CB ALA B 9 17.680 -5.155 -4.411 0.180 +ATOM 39 CA ALA B 10 20.295 -7.849 -2.651 0.000 +ATOM 40 CB ALA B 10 19.925 -8.566 -2.691 0.130 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2339.12 ENERGY -2.20957E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +HELIX 2 H2 ALA 14 ALA 20 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.055 0.456 0.513 0.014 +ATOM 3 CA ALA A 2 6.225 -2.922 0.000 0.001 +ATOM 4 CB ALA A 2 6.919 -2.701 -0.046 0.010 +ATOM 5 CA ALA A 3 5.990 -6.044 2.163 0.003 +ATOM 6 CB ALA A 3 5.474 -6.506 2.372 0.007 +ATOM 7 CA ALA A 4 8.620 -8.763 1.906 0.010 +ATOM 8 CB ALA A 4 9.327 -8.524 1.755 0.016 +ATOM 9 CA ALA A 5 6.761 -10.850 4.457 0.004 +ATOM 10 CB ALA A 5 6.523 -10.655 5.103 0.020 +ATOM 11 CA ALA A 6 3.911 -11.207 2.005 0.022 +ATOM 12 CB ALA A 6 3.399 -10.691 1.788 0.009 +ATOM 13 CA ALA A 7 6.413 -11.627 -0.803 0.002 +ATOM 14 CB ALA A 7 6.945 -11.164 -0.752 0.019 +ATOM 15 CA ALA A 8 8.338 -14.163 1.284 0.011 +ATOM 16 CB ALA A 8 8.678 -13.962 1.896 0.041 +ATOM 17 CA ALA A 9 5.144 -16.104 2.001 0.013 +ATOM 18 CB ALA A 9 4.726 -15.507 2.161 0.078 +ATOM 19 CA ALA A 10 5.092 -17.755 -1.425 0.025 +ATOM 20 CB ALA A 10 5.338 -17.429 -2.026 0.012 +TER +ATOM 21 CA ALA B 1 9.327 -18.458 -4.482 0.011 +ATOM 22 CB ALA B 1 8.957 -18.616 -5.133 0.056 +ATOM 23 CA ALA B 2 9.521 -14.638 -4.558 0.045 +ATOM 24 CB ALA B 2 9.706 -14.531 -3.845 0.074 +ATOM 25 CA ALA B 3 10.702 -12.193 -7.264 0.004 +ATOM 26 CB ALA B 3 10.373 -12.299 -7.949 0.091 +ATOM 27 CA ALA B 4 9.937 -9.165 -4.929 0.031 +ATOM 28 CB ALA B 4 9.408 -9.119 -4.435 0.094 +ATOM 29 CA ALA B 5 13.036 -9.668 -2.801 0.005 +ATOM 30 CB ALA B 5 12.960 -10.387 -2.997 0.026 +ATOM 31 CA ALA B 6 15.297 -10.217 -5.777 0.056 +ATOM 32 CB ALA B 6 15.297 -10.926 -6.004 0.039 +ATOM 33 CA ALA B 7 14.155 -6.998 -7.441 0.052 +ATOM 34 CB ALA B 7 13.843 -6.300 -7.685 0.048 +ATOM 35 CA ALA B 8 13.718 -5.020 -4.059 0.057 +ATOM 36 CB ALA B 8 13.681 -5.657 -3.618 0.166 +ATOM 37 CA ALA B 9 17.570 -5.187 -4.109 0.071 +ATOM 38 CB ALA B 9 17.906 -4.987 -3.556 0.011 +ATOM 39 CA ALA B 10 19.002 -8.596 -3.821 0.000 +ATOM 40 CB ALA B 10 18.863 -9.012 -4.346 0.171 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2349.12 ENERGY -3.02399E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +HELIX 2 H2 ALA 14 ALA 20 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.182 0.578 0.293 0.008 +ATOM 3 CA ALA A 2 5.918 -3.140 0.000 0.005 +ATOM 4 CB ALA A 2 6.662 -3.123 -0.101 0.007 +ATOM 5 CA ALA A 3 5.490 -5.822 2.638 0.012 +ATOM 6 CB ALA A 3 4.859 -6.170 2.743 0.011 +ATOM 7 CA ALA A 4 8.467 -8.157 2.789 0.004 +ATOM 8 CB ALA A 4 9.122 -8.005 3.053 0.013 +ATOM 9 CA ALA A 5 6.845 -9.959 5.714 0.027 +ATOM 10 CB ALA A 5 6.629 -9.808 6.397 0.018 +ATOM 11 CA ALA A 6 4.001 -11.026 3.433 0.007 +ATOM 12 CB ALA A 6 3.519 -10.606 3.043 0.019 +ATOM 13 CA ALA A 7 6.562 -12.030 0.813 0.012 +ATOM 14 CB ALA A 7 7.088 -11.614 0.509 0.009 +ATOM 15 CA ALA A 8 8.706 -13.725 3.449 0.005 +ATOM 16 CB ALA A 8 9.092 -13.377 3.955 0.069 +ATOM 17 CA ALA A 9 5.569 -15.212 4.959 0.003 +ATOM 18 CB ALA A 9 5.134 -14.821 5.356 0.025 +ATOM 19 CA ALA A 10 4.646 -16.968 1.698 0.000 +ATOM 20 CB ALA A 10 4.714 -16.675 1.007 0.005 +TER +ATOM 21 CA ALA B 1 9.052 -18.807 -1.500 0.012 +ATOM 22 CB ALA B 1 9.166 -19.108 -2.146 0.068 +ATOM 23 CA ALA B 2 9.110 -15.149 -2.636 0.025 +ATOM 24 CB ALA B 2 9.574 -14.937 -2.085 0.028 +ATOM 25 CA ALA B 3 10.294 -13.521 -5.800 0.038 +ATOM 26 CB ALA B 3 10.039 -13.923 -6.358 0.052 +ATOM 27 CA ALA B 4 9.463 -10.170 -4.152 0.008 +ATOM 28 CB ALA B 4 8.796 -10.298 -3.725 0.165 +ATOM 29 CA ALA B 5 12.487 -10.277 -1.978 0.025 +ATOM 30 CB ALA B 5 12.593 -10.717 -1.396 0.054 +ATOM 31 CA ALA B 6 14.860 -11.213 -4.881 0.049 +ATOM 32 CB ALA B 6 15.228 -11.514 -5.446 0.036 +ATOM 33 CA ALA B 7 13.199 -8.380 -6.769 0.003 +ATOM 34 CB ALA B 7 12.513 -8.158 -6.923 0.098 +ATOM 35 CA ALA B 8 14.364 -5.933 -4.232 0.066 +ATOM 36 CB ALA B 8 14.146 -5.808 -3.494 0.139 +ATOM 37 CA ALA B 9 17.585 -7.883 -3.839 0.030 +ATOM 38 CB ALA B 9 18.061 -8.425 -3.756 0.241 +ATOM 39 CA ALA B 10 18.126 -7.284 -0.201 0.000 +ATOM 40 CB ALA B 10 18.226 -7.587 0.472 0.105 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2359.12 ENERGY -2.44123E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.144 0.581 0.396 0.015 +ATOM 3 CA ALA A 2 5.927 -3.168 0.000 0.021 +ATOM 4 CB ALA A 2 6.595 -3.188 -0.361 0.088 +ATOM 5 CA ALA A 3 6.315 -5.744 2.760 0.010 +ATOM 6 CB ALA A 3 5.745 -6.135 2.993 0.044 +ATOM 7 CA ALA A 4 9.051 -8.381 2.948 0.021 +ATOM 8 CB ALA A 4 9.719 -8.481 2.673 0.024 +ATOM 9 CA ALA A 5 7.626 -9.469 6.326 0.024 +ATOM 10 CB ALA A 5 7.673 -9.073 6.924 0.008 +ATOM 11 CA ALA A 6 4.835 -11.451 4.590 0.034 +ATOM 12 CB ALA A 6 4.327 -11.172 4.169 0.057 +ATOM 13 CA ALA A 7 7.420 -12.753 2.085 0.014 +ATOM 14 CB ALA A 7 7.814 -12.458 1.574 0.001 +ATOM 15 CA ALA A 8 9.154 -14.617 4.823 0.009 +ATOM 16 CB ALA A 8 9.630 -14.214 5.235 0.075 +ATOM 17 CA ALA A 9 5.776 -16.090 5.875 0.032 +ATOM 18 CB ALA A 9 5.273 -15.822 6.406 0.020 +ATOM 19 CA ALA A 10 5.225 -17.539 2.352 0.019 +ATOM 20 CB ALA A 10 5.445 -17.157 1.770 0.036 +TER +ATOM 21 CA ALA B 1 9.180 -19.065 -0.452 0.025 +ATOM 22 CB ALA B 1 9.083 -19.208 -1.217 0.024 +ATOM 23 CA ALA B 2 8.488 -15.664 -2.022 0.014 +ATOM 24 CB ALA B 2 8.587 -15.362 -1.339 0.093 +ATOM 25 CA ALA B 3 9.714 -14.453 -5.419 0.031 +ATOM 26 CB ALA B 3 9.454 -14.675 -6.052 0.020 +ATOM 27 CA ALA B 4 9.228 -10.984 -3.918 0.010 +ATOM 28 CB ALA B 4 8.592 -10.752 -3.641 0.016 +ATOM 29 CA ALA B 5 12.276 -11.652 -1.704 0.031 +ATOM 30 CB ALA B 5 11.991 -11.859 -1.050 0.027 +ATOM 31 CA ALA B 6 14.478 -12.817 -4.514 0.002 +ATOM 32 CB ALA B 6 14.780 -12.876 -5.184 0.072 +ATOM 33 CA ALA B 7 13.714 -9.623 -6.353 0.020 +ATOM 34 CB ALA B 7 13.034 -9.306 -6.106 0.024 +ATOM 35 CA ALA B 8 16.211 -7.052 -5.055 0.007 +ATOM 36 CB ALA B 8 15.919 -6.610 -4.626 0.076 +ATOM 37 CA ALA B 9 18.033 -8.408 -1.985 0.015 +ATOM 38 CB ALA B 9 18.675 -8.801 -1.957 0.016 +ATOM 39 CA ALA B 10 17.349 -6.599 1.314 0.000 +ATOM 40 CB ALA B 10 17.505 -6.782 1.977 0.235 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2369.12 ENERGY -1.98270E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.298 0.390 0.462 0.007 +ATOM 3 CA ALA A 2 5.503 -3.432 0.000 0.004 +ATOM 4 CB ALA A 2 6.239 -3.386 0.026 0.018 +ATOM 5 CA ALA A 3 5.082 -5.524 3.244 0.020 +ATOM 6 CB ALA A 3 4.847 -6.161 3.584 0.013 +ATOM 7 CA ALA A 4 8.273 -7.441 4.080 0.030 +ATOM 8 CB ALA A 4 8.814 -6.970 4.127 0.078 +ATOM 9 CA ALA A 5 6.757 -8.475 7.394 0.005 +ATOM 10 CB ALA A 5 6.781 -8.062 8.017 0.014 +ATOM 11 CA ALA A 6 4.346 -10.701 5.533 0.031 +ATOM 12 CB ALA A 6 3.664 -10.559 5.348 0.012 +ATOM 13 CA ALA A 7 7.232 -11.832 3.364 0.006 +ATOM 14 CB ALA A 7 7.493 -11.270 2.905 0.004 +ATOM 15 CA ALA A 8 9.112 -12.977 6.453 0.021 +ATOM 16 CB ALA A 8 9.779 -12.800 6.640 0.097 +ATOM 17 CA ALA A 9 5.902 -14.253 8.014 0.004 +ATOM 18 CB ALA A 9 5.240 -14.083 8.070 0.026 +ATOM 19 CA ALA A 10 5.813 -17.297 5.711 0.009 +ATOM 20 CB ALA A 10 5.653 -17.302 4.933 0.011 +TER +ATOM 21 CA ALA B 1 8.705 -18.401 2.674 0.031 +ATOM 22 CB ALA B 1 8.458 -19.061 2.397 0.016 +ATOM 23 CA ALA B 2 8.421 -15.560 0.111 0.022 +ATOM 24 CB ALA B 2 8.627 -14.819 0.200 0.053 +ATOM 25 CA ALA B 3 9.871 -15.177 -3.391 0.025 +ATOM 26 CB ALA B 3 9.755 -15.378 -4.072 0.092 +ATOM 27 CA ALA B 4 8.902 -11.524 -3.242 0.022 +ATOM 28 CB ALA B 4 8.250 -11.528 -2.818 0.108 +ATOM 29 CA ALA B 5 11.484 -10.885 -0.528 0.009 +ATOM 30 CB ALA B 5 10.913 -10.960 -0.032 0.094 +ATOM 31 CA ALA B 6 13.962 -13.248 -2.261 0.014 +ATOM 32 CB ALA B 6 13.844 -13.946 -2.573 0.120 +ATOM 33 CA ALA B 7 13.730 -10.803 -5.036 0.014 +ATOM 34 CB ALA B 7 13.003 -10.803 -5.346 0.087 +ATOM 35 CA ALA B 8 15.381 -8.076 -2.984 0.063 +ATOM 36 CB ALA B 8 15.448 -7.487 -2.522 0.025 +ATOM 37 CA ALA B 9 18.485 -9.200 -1.241 0.030 +ATOM 38 CB ALA B 9 19.087 -9.684 -1.104 0.027 +ATOM 39 CA ALA B 10 17.161 -7.290 1.765 0.000 +ATOM 40 CB ALA B 10 16.497 -6.995 2.046 0.095 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2379.12 ENERGY -2.78069E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +HELIX 2 H2 ALA 14 ALA 20 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.226 0.307 0.449 0.030 +ATOM 3 CA ALA A 2 5.889 -3.166 0.000 0.024 +ATOM 4 CB ALA A 2 6.486 -3.171 -0.365 0.013 +ATOM 5 CA ALA A 3 5.934 -5.918 2.594 0.022 +ATOM 6 CB ALA A 3 5.383 -6.352 2.875 0.039 +ATOM 7 CA ALA A 4 8.907 -8.196 3.200 0.008 +ATOM 8 CB ALA A 4 9.636 -8.075 3.017 0.024 +ATOM 9 CA ALA A 5 7.217 -9.603 6.270 0.004 +ATOM 10 CB ALA A 5 7.123 -9.418 6.952 0.000 +ATOM 11 CA ALA A 6 4.625 -11.150 3.937 0.003 +ATOM 12 CB ALA A 6 4.003 -10.900 3.580 0.025 +ATOM 13 CA ALA A 7 7.320 -12.255 1.453 0.014 +ATOM 14 CB ALA A 7 7.623 -11.896 0.899 0.017 +ATOM 15 CA ALA A 8 9.631 -13.171 4.320 0.002 +ATOM 16 CB ALA A 8 10.176 -12.627 4.356 0.058 +ATOM 17 CA ALA A 9 6.688 -15.139 5.783 0.017 +ATOM 18 CB ALA A 9 6.019 -14.912 5.792 0.061 +ATOM 19 CA ALA A 10 6.376 -17.221 2.663 0.016 +ATOM 20 CB ALA A 10 6.660 -17.100 2.044 0.119 +TER +ATOM 21 CA ALA B 1 9.291 -18.340 -1.256 0.010 +ATOM 22 CB ALA B 1 9.165 -18.739 -1.923 0.010 +ATOM 23 CA ALA B 2 9.298 -14.671 -2.181 0.019 +ATOM 24 CB ALA B 2 9.637 -14.235 -1.716 0.039 +ATOM 25 CA ALA B 3 10.865 -14.355 -5.592 0.020 +ATOM 26 CB ALA B 3 10.895 -14.839 -6.104 0.016 +ATOM 27 CA ALA B 4 10.134 -10.683 -5.822 0.031 +ATOM 28 CB ALA B 4 9.650 -10.102 -5.483 0.037 +ATOM 29 CA ALA B 5 12.109 -10.110 -2.609 0.019 +ATOM 30 CB ALA B 5 11.534 -10.057 -2.140 0.136 +ATOM 31 CA ALA B 6 14.765 -12.711 -3.421 0.047 +ATOM 32 CB ALA B 6 14.231 -13.225 -3.582 0.035 +ATOM 33 CA ALA B 7 15.430 -11.048 -6.765 0.028 +ATOM 34 CB ALA B 7 15.414 -11.134 -7.501 0.035 +ATOM 35 CA ALA B 8 15.470 -7.508 -5.266 0.049 +ATOM 36 CB ALA B 8 15.266 -6.748 -5.135 0.024 +ATOM 37 CA ALA B 9 17.957 -8.182 -2.378 0.021 +ATOM 38 CB ALA B 9 18.136 -7.507 -2.101 0.276 +ATOM 39 CA ALA B 10 17.599 -8.723 1.376 0.000 +ATOM 40 CB ALA B 10 17.420 -9.075 2.018 0.147 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2389.12 ENERGY -2.09750E+01 +HELIX 1 H1 ALA 14 ALA 20 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 3.993 0.580 0.356 0.010 +ATOM 3 CA ALA A 2 6.514 -2.634 0.000 0.026 +ATOM 4 CB ALA A 2 7.153 -2.583 -0.324 0.076 +ATOM 5 CA ALA A 3 7.192 -4.609 3.186 0.037 +ATOM 6 CB ALA A 3 6.504 -4.712 3.219 0.016 +ATOM 7 CA ALA A 4 9.753 -7.398 2.976 0.009 +ATOM 8 CB ALA A 4 10.448 -7.317 3.039 0.035 +ATOM 9 CA ALA A 5 8.570 -8.381 6.437 0.018 +ATOM 10 CB ALA A 5 8.623 -7.870 7.020 0.019 +ATOM 11 CA ALA A 6 5.965 -10.618 4.846 0.022 +ATOM 12 CB ALA A 6 5.263 -10.455 4.619 0.042 +ATOM 13 CA ALA A 7 8.502 -11.601 2.170 0.012 +ATOM 14 CB ALA A 7 8.985 -11.090 1.817 0.030 +ATOM 15 CA ALA A 8 10.406 -13.764 4.657 0.024 +ATOM 16 CB ALA A 8 10.880 -13.223 4.810 0.042 +ATOM 17 CA ALA A 9 7.149 -15.332 5.697 0.029 +ATOM 18 CB ALA A 9 6.749 -14.771 5.727 0.046 +ATOM 19 CA ALA A 10 6.919 -17.158 2.399 0.008 +ATOM 20 CB ALA A 10 6.967 -17.179 1.631 0.009 +TER +ATOM 21 CA ALA B 1 10.480 -17.746 -1.282 0.024 +ATOM 22 CB ALA B 1 10.062 -17.705 -1.852 0.031 +ATOM 23 CA ALA B 2 10.510 -14.130 -2.437 0.020 +ATOM 24 CB ALA B 2 10.507 -13.768 -1.767 0.041 +ATOM 25 CA ALA B 3 12.923 -14.712 -5.305 0.008 +ATOM 26 CB ALA B 3 12.639 -15.295 -5.734 0.053 +ATOM 27 CA ALA B 4 12.182 -11.206 -6.528 0.002 +ATOM 28 CB ALA B 4 11.726 -10.632 -6.444 0.075 +ATOM 29 CA ALA B 5 12.940 -9.961 -3.021 0.032 +ATOM 30 CB ALA B 5 12.506 -10.193 -2.398 0.181 +ATOM 31 CA ALA B 6 16.033 -12.253 -2.659 0.040 +ATOM 32 CB ALA B 6 16.123 -12.965 -2.761 0.050 +ATOM 33 CA ALA B 7 17.639 -10.589 -5.664 0.008 +ATOM 34 CB ALA B 7 17.524 -10.768 -6.376 0.085 +ATOM 35 CA ALA B 8 15.524 -7.468 -5.315 0.037 +ATOM 36 CB ALA B 8 14.833 -7.291 -5.359 0.018 +ATOM 37 CA ALA B 9 17.606 -7.106 -2.117 0.026 +ATOM 38 CB ALA B 9 18.129 -6.442 -2.035 0.007 +ATOM 39 CA ALA B 10 17.784 -9.400 0.995 0.000 +ATOM 40 CB ALA B 10 18.446 -9.772 0.874 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2397.77 ENERGY -2.31986E+01 +HELIX 1 H1 ALA 14 ALA 20 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.175 0.613 0.104 0.011 +ATOM 3 CA ALA A 2 5.877 -3.162 0.000 0.007 +ATOM 4 CB ALA A 2 6.353 -3.234 -0.509 0.032 +ATOM 5 CA ALA A 3 7.196 -5.394 2.785 0.005 +ATOM 6 CB ALA A 3 6.982 -5.948 3.256 0.025 +ATOM 7 CA ALA A 4 10.300 -7.622 2.858 0.025 +ATOM 8 CB ALA A 4 10.806 -7.261 2.378 0.005 +ATOM 9 CA ALA A 5 9.331 -8.904 6.283 0.006 +ATOM 10 CB ALA A 5 9.359 -8.474 6.833 0.048 +ATOM 11 CA ALA A 6 6.346 -10.733 4.890 0.012 +ATOM 12 CB ALA A 6 5.754 -10.251 4.966 0.077 +ATOM 13 CA ALA A 7 8.563 -12.205 2.208 0.005 +ATOM 14 CB ALA A 7 9.110 -11.799 1.851 0.026 +ATOM 15 CA ALA A 8 10.319 -14.528 4.641 0.003 +ATOM 16 CB ALA A 8 10.779 -14.603 5.229 0.040 +ATOM 17 CA ALA A 9 6.962 -16.221 5.188 0.003 +ATOM 18 CB ALA A 9 6.307 -16.116 5.515 0.066 +ATOM 19 CA ALA A 10 7.371 -18.085 1.862 0.014 +ATOM 20 CB ALA A 10 7.618 -17.617 1.350 0.028 +TER +ATOM 21 CA ALA B 1 10.783 -19.352 -1.168 0.014 +ATOM 22 CB ALA B 1 10.326 -19.568 -1.684 0.002 +ATOM 23 CA ALA B 2 10.582 -15.781 -2.473 0.015 +ATOM 24 CB ALA B 2 10.291 -15.233 -2.096 0.024 +ATOM 25 CA ALA B 3 13.612 -16.163 -4.758 0.066 +ATOM 26 CB ALA B 3 13.737 -16.882 -4.901 0.027 +ATOM 27 CA ALA B 4 12.370 -13.214 -6.716 0.064 +ATOM 28 CB ALA B 4 11.936 -13.462 -7.237 0.053 +ATOM 29 CA ALA B 5 12.641 -11.474 -3.381 0.020 +ATOM 30 CB ALA B 5 12.372 -11.548 -2.725 0.079 +ATOM 31 CA ALA B 6 16.104 -12.822 -2.792 0.008 +ATOM 32 CB ALA B 6 15.993 -13.567 -2.884 0.077 +ATOM 33 CA ALA B 7 16.920 -11.699 -6.321 0.007 +ATOM 34 CB ALA B 7 16.483 -12.180 -6.614 0.058 +ATOM 35 CA ALA B 8 16.314 -8.096 -5.261 0.036 +ATOM 36 CB ALA B 8 15.824 -7.524 -5.414 0.009 +ATOM 37 CA ALA B 9 18.537 -6.834 -2.447 0.187 +ATOM 38 CB ALA B 9 18.591 -6.107 -2.348 0.057 +ATOM 39 CA ALA B 10 18.574 -6.551 1.392 0.000 +ATOM 40 CB ALA B 10 19.145 -7.006 1.255 0.341 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2405.91 ENERGY -3.98064E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.161 0.570 0.313 0.013 +ATOM 3 CA ALA A 2 6.180 -2.948 0.000 0.015 +ATOM 4 CB ALA A 2 6.639 -2.816 -0.596 0.012 +ATOM 5 CA ALA A 3 7.637 -4.188 3.290 0.020 +ATOM 6 CB ALA A 3 7.013 -4.260 3.679 0.033 +ATOM 7 CA ALA A 4 10.528 -6.644 3.385 0.004 +ATOM 8 CB ALA A 4 11.113 -6.643 2.940 0.045 +ATOM 9 CA ALA A 5 9.915 -7.168 7.074 0.004 +ATOM 10 CB ALA A 5 10.070 -6.731 7.643 0.040 +ATOM 11 CA ALA A 6 6.745 -9.112 6.337 0.006 +ATOM 12 CB ALA A 6 6.046 -8.959 6.128 0.008 +ATOM 13 CA ALA A 7 8.573 -11.267 3.782 0.013 +ATOM 14 CB ALA A 7 9.060 -11.061 3.255 0.009 +ATOM 15 CA ALA A 8 10.438 -12.850 6.692 0.002 +ATOM 16 CB ALA A 8 10.671 -12.503 7.253 0.054 +ATOM 17 CA ALA A 9 7.290 -14.674 7.913 0.023 +ATOM 18 CB ALA A 9 6.595 -14.437 7.925 0.005 +ATOM 19 CA ALA A 10 7.241 -16.883 4.773 0.005 +ATOM 20 CB ALA A 10 7.827 -17.012 4.302 0.026 +TER +ATOM 21 CA ALA B 1 11.388 -19.789 2.637 0.014 +ATOM 22 CB ALA B 1 11.193 -20.507 2.620 0.014 +ATOM 23 CA ALA B 2 10.732 -16.523 0.805 0.008 +ATOM 24 CB ALA B 2 10.701 -15.805 0.866 0.056 +ATOM 25 CA ALA B 3 13.604 -17.249 -1.527 0.001 +ATOM 26 CB ALA B 3 13.734 -17.763 -2.036 0.003 +ATOM 27 CA ALA B 4 12.344 -14.651 -4.006 0.003 +ATOM 28 CB ALA B 4 11.847 -14.769 -4.548 0.073 +ATOM 29 CA ALA B 5 12.343 -11.890 -1.368 0.002 +ATOM 30 CB ALA B 5 11.852 -11.788 -0.904 0.021 +ATOM 31 CA ALA B 6 15.889 -12.813 -0.371 0.007 +ATOM 32 CB ALA B 6 16.211 -13.497 -0.292 0.079 +ATOM 33 CA ALA B 7 17.093 -11.998 -3.892 0.006 +ATOM 34 CB ALA B 7 17.022 -11.706 -4.541 0.020 +ATOM 35 CA ALA B 8 16.531 -8.341 -3.163 0.048 +ATOM 36 CB ALA B 8 16.108 -8.281 -2.553 0.053 +ATOM 37 CA ALA B 9 19.485 -6.896 -1.346 0.185 +ATOM 38 CB ALA B 9 20.063 -7.217 -1.583 0.108 +ATOM 39 CA ALA B 10 19.627 -3.286 -2.538 0.000 +ATOM 40 CB ALA B 10 19.629 -2.639 -2.196 0.523 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2415.91 ENERGY -2.51847E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.251 0.470 0.362 0.024 +ATOM 3 CA ALA A 2 6.248 -2.949 0.000 0.003 +ATOM 4 CB ALA A 2 6.876 -2.965 -0.424 0.033 +ATOM 5 CA ALA A 3 7.815 -4.593 3.064 0.030 +ATOM 6 CB ALA A 3 7.321 -4.585 3.607 0.014 +ATOM 7 CA ALA A 4 10.630 -7.032 3.682 0.057 +ATOM 8 CB ALA A 4 11.177 -7.195 3.226 0.012 +ATOM 9 CA ALA A 5 10.104 -6.780 7.459 0.028 +ATOM 10 CB ALA A 5 9.998 -6.186 7.893 0.045 +ATOM 11 CA ALA A 6 6.633 -8.191 7.139 0.003 +ATOM 12 CB ALA A 6 6.128 -7.694 6.976 0.014 +ATOM 13 CA ALA A 7 8.167 -10.729 4.697 0.017 +ATOM 14 CB ALA A 7 8.508 -10.519 4.051 0.017 +ATOM 15 CA ALA A 8 10.494 -11.873 7.501 0.011 +ATOM 16 CB ALA A 8 11.240 -11.798 7.651 0.047 +ATOM 17 CA ALA A 9 7.391 -12.614 9.571 0.020 +ATOM 18 CB ALA A 9 6.710 -12.275 9.660 0.015 +ATOM 19 CA ALA A 10 6.850 -15.946 7.763 0.007 +ATOM 20 CB ALA A 10 7.345 -16.291 7.282 0.016 +TER +ATOM 21 CA ALA B 1 11.441 -19.577 6.239 0.005 +ATOM 22 CB ALA B 1 11.414 -20.322 6.123 0.037 +ATOM 23 CA ALA B 2 11.156 -17.245 3.246 0.006 +ATOM 24 CB ALA B 2 10.715 -16.604 3.322 0.014 +ATOM 25 CA ALA B 3 14.096 -17.465 0.895 0.022 +ATOM 26 CB ALA B 3 14.035 -18.149 1.107 0.027 +ATOM 27 CA ALA B 4 12.374 -15.203 -1.611 0.013 +ATOM 28 CB ALA B 4 11.792 -15.577 -1.753 0.041 +ATOM 29 CA ALA B 5 12.377 -12.192 0.678 0.024 +ATOM 30 CB ALA B 5 11.929 -12.075 1.276 0.022 +ATOM 31 CA ALA B 6 15.918 -12.818 1.944 0.006 +ATOM 32 CB ALA B 6 16.220 -13.373 2.185 0.022 +ATOM 33 CA ALA B 7 17.417 -11.550 -1.235 0.022 +ATOM 34 CB ALA B 7 17.115 -11.920 -1.818 0.065 +ATOM 35 CA ALA B 8 16.444 -7.966 -0.519 0.031 +ATOM 36 CB ALA B 8 16.235 -8.029 0.164 0.062 +ATOM 37 CA ALA B 9 18.749 -5.687 -2.556 0.244 +ATOM 38 CB ALA B 9 18.964 -5.216 -3.044 0.222 +ATOM 39 CA ALA B 10 20.279 -7.840 -5.291 0.000 +ATOM 40 CB ALA B 10 20.969 -7.997 -5.715 0.196 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2425.91 ENERGY -2.36032E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.154 0.335 0.585 0.008 +ATOM 3 CA ALA A 2 5.793 -3.234 0.000 0.002 +ATOM 4 CB ALA A 2 6.342 -3.469 -0.453 0.011 +ATOM 5 CA ALA A 3 7.268 -4.482 3.300 0.001 +ATOM 6 CB ALA A 3 7.056 -4.655 4.007 0.017 +ATOM 7 CA ALA A 4 9.483 -7.558 3.563 0.000 +ATOM 8 CB ALA A 4 10.091 -7.760 3.177 0.171 +ATOM 9 CA ALA A 5 9.512 -7.181 7.340 0.003 +ATOM 10 CB ALA A 5 9.637 -6.561 7.762 0.034 +ATOM 11 CA ALA A 6 5.903 -8.250 7.478 0.004 +ATOM 12 CB ALA A 6 5.535 -7.738 7.066 0.004 +ATOM 13 CA ALA A 7 6.498 -11.019 4.901 0.005 +ATOM 14 CB ALA A 7 6.598 -10.917 4.171 0.008 +ATOM 15 CA ALA A 8 9.475 -12.166 6.841 0.003 +ATOM 16 CB ALA A 8 9.768 -11.526 6.979 0.064 +ATOM 17 CA ALA A 9 7.567 -11.604 10.116 0.007 +ATOM 18 CB ALA A 9 7.074 -11.073 10.273 0.006 +ATOM 19 CA ALA A 10 5.460 -14.671 9.338 0.008 +ATOM 20 CB ALA A 10 5.100 -14.855 8.699 0.140 +TER +ATOM 21 CA ALA B 1 10.355 -18.961 8.104 0.006 +ATOM 22 CB ALA B 1 10.168 -19.638 7.903 0.013 +ATOM 23 CA ALA B 2 10.837 -16.730 5.038 0.023 +ATOM 24 CB ALA B 2 10.681 -16.016 5.089 0.152 +ATOM 25 CA ALA B 3 14.147 -16.559 3.180 0.031 +ATOM 26 CB ALA B 3 14.396 -17.201 3.190 0.095 +ATOM 27 CA ALA B 4 12.430 -14.660 0.312 0.046 +ATOM 28 CB ALA B 4 11.929 -14.809 -0.255 0.075 +ATOM 29 CA ALA B 5 11.789 -11.661 2.612 0.052 +ATOM 30 CB ALA B 5 11.368 -11.986 3.070 0.057 +ATOM 31 CA ALA B 6 15.504 -11.421 3.058 0.014 +ATOM 32 CB ALA B 6 15.965 -11.994 3.246 0.019 +ATOM 33 CA ALA B 7 15.770 -11.484 -0.706 0.010 +ATOM 34 CB ALA B 7 15.436 -12.062 -1.037 0.030 +ATOM 35 CA ALA B 8 16.522 -7.778 -0.733 0.008 +ATOM 36 CB ALA B 8 17.085 -7.699 -0.162 0.103 +ATOM 37 CA ALA B 9 16.461 -8.322 -4.528 0.017 +ATOM 38 CB ALA B 9 16.784 -7.732 -4.953 0.285 +ATOM 39 CA ALA B 10 18.658 -11.374 -4.530 0.000 +ATOM 40 CB ALA B 10 18.726 -11.667 -3.813 0.110 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2435.73 ENERGY -2.30541E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.033 0.466 0.559 0.018 +ATOM 3 CA ALA A 2 5.639 -3.332 0.000 0.014 +ATOM 4 CB ALA A 2 5.957 -3.643 -0.595 0.007 +ATOM 5 CA ALA A 3 6.716 -5.061 3.227 0.006 +ATOM 6 CB ALA A 3 6.251 -5.418 3.704 0.016 +ATOM 7 CA ALA A 4 8.402 -8.405 2.739 0.002 +ATOM 8 CB ALA A 4 9.099 -8.480 2.498 0.012 +ATOM 9 CA ALA A 5 9.331 -8.474 6.386 0.020 +ATOM 10 CB ALA A 5 9.613 -8.141 6.964 0.016 +ATOM 11 CA ALA A 6 5.659 -9.159 7.121 0.004 +ATOM 12 CB ALA A 6 5.093 -8.804 6.907 0.030 +ATOM 13 CA ALA A 7 6.023 -12.328 5.041 0.003 +ATOM 14 CB ALA A 7 6.360 -12.443 4.378 0.023 +ATOM 15 CA ALA A 8 8.810 -13.474 7.302 0.013 +ATOM 16 CB ALA A 8 9.173 -12.855 7.051 0.011 +ATOM 17 CA ALA A 9 6.641 -12.894 10.392 0.021 +ATOM 18 CB ALA A 9 6.325 -12.229 10.518 0.052 +ATOM 19 CA ALA A 10 3.787 -15.030 8.909 0.002 +ATOM 20 CB ALA A 10 3.490 -14.877 8.272 0.044 +TER +ATOM 21 CA ALA B 1 10.094 -19.907 7.504 0.018 +ATOM 22 CB ALA B 1 10.362 -20.618 7.412 0.049 +ATOM 23 CA ALA B 2 11.207 -17.759 4.528 0.052 +ATOM 24 CB ALA B 2 11.024 -17.061 4.439 0.012 +ATOM 25 CA ALA B 3 14.355 -16.390 2.908 0.017 +ATOM 26 CB ALA B 3 14.960 -16.555 2.486 0.124 +ATOM 27 CA ALA B 4 12.393 -15.051 -0.097 0.017 +ATOM 28 CB ALA B 4 11.928 -15.693 -0.171 0.010 +ATOM 29 CA ALA B 5 11.897 -11.916 1.929 0.028 +ATOM 30 CB ALA B 5 11.598 -11.974 2.613 0.042 +ATOM 31 CA ALA B 6 15.649 -11.763 2.767 0.032 +ATOM 32 CB ALA B 6 15.732 -12.436 3.029 0.030 +ATOM 33 CA ALA B 7 16.442 -11.840 -0.963 0.036 +ATOM 34 CB ALA B 7 16.631 -12.367 -1.384 0.037 +ATOM 35 CA ALA B 8 14.609 -9.296 -3.082 0.130 +ATOM 36 CB ALA B 8 14.806 -8.738 -3.468 0.201 +ATOM 37 CA ALA B 9 16.259 -10.565 -6.203 0.055 +ATOM 38 CB ALA B 9 16.117 -10.373 -6.971 0.198 +ATOM 39 CA ALA B 10 19.274 -12.829 -6.306 0.000 +ATOM 40 CB ALA B 10 19.928 -13.097 -6.512 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2445.73 ENERGY -2.60294E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 3.814 0.453 0.611 0.003 +ATOM 3 CA ALA A 2 5.292 -3.542 0.000 0.011 +ATOM 4 CB ALA A 2 5.705 -3.583 -0.613 0.003 +ATOM 5 CA ALA A 3 6.541 -5.793 2.811 0.005 +ATOM 6 CB ALA A 3 6.245 -5.917 3.491 0.053 +ATOM 7 CA ALA A 4 8.169 -9.155 2.372 0.016 +ATOM 8 CB ALA A 4 8.721 -9.475 2.028 0.014 +ATOM 9 CA ALA A 5 9.065 -9.123 6.009 0.016 +ATOM 10 CB ALA A 5 9.409 -8.574 6.360 0.010 +ATOM 11 CA ALA A 6 5.480 -10.044 6.904 0.009 +ATOM 12 CB ALA A 6 4.900 -9.618 6.801 0.018 +ATOM 13 CA ALA A 7 5.610 -12.915 4.401 0.018 +ATOM 14 CB ALA A 7 5.869 -12.923 3.704 0.006 +ATOM 15 CA ALA A 8 8.314 -14.595 6.467 0.013 +ATOM 16 CB ALA A 8 8.789 -14.080 6.259 0.075 +ATOM 17 CA ALA A 9 6.047 -14.418 9.523 0.007 +ATOM 18 CB ALA A 9 5.746 -13.778 9.792 0.056 +ATOM 19 CA ALA A 10 3.313 -16.420 7.792 0.054 +ATOM 20 CB ALA A 10 2.972 -16.297 7.193 0.039 +TER +ATOM 21 CA ALA B 1 11.459 -20.877 5.763 0.043 +ATOM 22 CB ALA B 1 11.986 -21.406 5.831 0.072 +ATOM 23 CA ALA B 2 11.135 -18.509 2.786 0.028 +ATOM 24 CB ALA B 2 10.534 -18.117 2.944 0.070 +ATOM 25 CA ALA B 3 14.739 -17.508 2.231 0.020 +ATOM 26 CB ALA B 3 15.354 -17.600 1.917 0.022 +ATOM 27 CA ALA B 4 13.540 -15.638 -0.828 0.013 +ATOM 28 CB ALA B 4 13.299 -15.950 -1.445 0.057 +ATOM 29 CA ALA B 5 11.998 -12.836 1.337 0.006 +ATOM 30 CB ALA B 5 11.772 -12.931 2.018 0.054 +ATOM 31 CA ALA B 6 15.131 -10.781 1.005 0.038 +ATOM 32 CB ALA B 6 15.342 -10.502 1.693 0.170 +ATOM 33 CA ALA B 7 16.469 -12.982 -1.827 0.035 +ATOM 34 CB ALA B 7 16.714 -13.668 -1.637 0.009 +ATOM 35 CA ALA B 8 15.262 -11.861 -5.252 0.077 +ATOM 36 CB ALA B 8 14.904 -11.372 -5.657 0.036 +ATOM 37 CA ALA B 9 16.995 -13.316 -8.313 0.041 +ATOM 38 CB ALA B 9 16.479 -13.449 -8.770 0.139 +ATOM 39 CA ALA B 10 19.550 -10.776 -9.510 0.000 +ATOM 40 CB ALA B 10 19.725 -10.063 -9.663 0.168 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2455.73 ENERGY -1.95561E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.086 0.536 0.514 0.028 +ATOM 3 CA ALA A 2 5.379 -3.450 0.000 0.009 +ATOM 4 CB ALA A 2 5.583 -3.757 -0.645 0.024 +ATOM 5 CA ALA A 3 6.826 -4.555 3.354 0.026 +ATOM 6 CB ALA A 3 6.816 -4.626 4.121 0.077 +ATOM 7 CA ALA A 4 8.371 -7.967 3.609 0.056 +ATOM 8 CB ALA A 4 8.981 -8.234 3.241 0.030 +ATOM 9 CA ALA A 5 8.816 -7.521 7.357 0.018 +ATOM 10 CB ALA A 5 9.205 -6.911 7.742 0.110 +ATOM 11 CA ALA A 6 5.147 -8.072 7.900 0.007 +ATOM 12 CB ALA A 6 4.603 -7.577 7.851 0.076 +ATOM 13 CA ALA A 7 5.077 -10.701 5.144 0.007 +ATOM 14 CB ALA A 7 5.344 -10.627 4.472 0.032 +ATOM 15 CA ALA A 8 7.582 -12.817 6.919 0.016 +ATOM 16 CB ALA A 8 8.195 -12.745 7.280 0.046 +ATOM 17 CA ALA A 9 6.149 -12.050 10.352 0.035 +ATOM 18 CB ALA A 9 5.852 -11.422 10.610 0.058 +ATOM 19 CA ALA A 10 3.622 -14.842 9.941 0.010 +ATOM 20 CB ALA A 10 3.384 -15.056 9.260 0.013 +TER +ATOM 21 CA ALA B 1 11.829 -18.991 8.518 0.010 +ATOM 22 CB ALA B 1 11.793 -19.776 8.587 0.051 +ATOM 23 CA ALA B 2 11.844 -16.245 5.946 0.016 +ATOM 24 CB ALA B 2 11.626 -15.501 6.123 0.084 +ATOM 25 CA ALA B 3 15.304 -15.419 4.441 0.020 +ATOM 26 CB ALA B 3 15.554 -15.968 4.887 0.050 +ATOM 27 CA ALA B 4 14.199 -15.801 0.819 0.006 +ATOM 28 CB ALA B 4 13.763 -16.424 0.759 0.023 +ATOM 29 CA ALA B 5 11.956 -12.732 1.346 0.014 +ATOM 30 CB ALA B 5 11.854 -12.460 2.002 0.045 +ATOM 31 CA ALA B 6 14.783 -10.320 0.751 0.022 +ATOM 32 CB ALA B 6 15.036 -9.639 0.939 0.174 +ATOM 33 CA ALA B 7 16.952 -12.852 -1.043 0.007 +ATOM 34 CB ALA B 7 17.089 -13.371 -0.491 0.063 +ATOM 35 CA ALA B 8 16.563 -14.270 -4.568 0.007 +ATOM 36 CB ALA B 8 16.208 -13.849 -5.155 0.095 +ATOM 37 CA ALA B 9 19.033 -13.818 -7.403 0.028 +ATOM 38 CB ALA B 9 19.605 -14.194 -7.699 0.034 +ATOM 39 CA ALA B 10 17.584 -11.970 -10.397 0.000 +ATOM 40 CB ALA B 10 17.542 -11.660 -11.016 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2464.23 ENERGY -1.44644E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 3.910 0.537 0.426 0.011 +ATOM 3 CA ALA A 2 5.317 -3.536 0.000 0.009 +ATOM 4 CB ALA A 2 5.947 -3.314 -0.388 0.024 +ATOM 5 CA ALA A 3 7.123 -5.603 2.599 0.018 +ATOM 6 CB ALA A 3 6.696 -5.394 3.261 0.041 +ATOM 7 CA ALA A 4 8.028 -9.173 1.877 0.011 +ATOM 8 CB ALA A 4 8.164 -9.620 1.282 0.113 +ATOM 9 CA ALA A 5 10.101 -9.316 5.043 0.020 +ATOM 10 CB ALA A 5 10.460 -8.790 5.461 0.098 +ATOM 11 CA ALA A 6 6.950 -9.920 6.965 0.025 +ATOM 12 CB ALA A 6 6.341 -9.448 7.092 0.055 +ATOM 13 CA ALA A 7 5.544 -12.101 4.185 0.009 +ATOM 14 CB ALA A 7 5.518 -11.956 3.418 0.066 +ATOM 15 CA ALA A 8 8.015 -14.820 5.228 0.010 +ATOM 16 CB ALA A 8 8.753 -14.788 5.522 0.078 +ATOM 17 CA ALA A 9 6.381 -15.097 8.591 0.001 +ATOM 18 CB ALA A 9 6.385 -14.494 9.085 0.026 +ATOM 19 CA ALA A 10 3.994 -17.689 7.326 0.027 +ATOM 20 CB ALA A 10 3.337 -17.467 7.024 0.024 +TER +ATOM 21 CA ALA B 1 12.016 -20.854 4.302 0.005 +ATOM 22 CB ALA B 1 12.481 -21.502 4.235 0.011 +ATOM 23 CA ALA B 2 12.101 -17.270 3.128 0.029 +ATOM 24 CB ALA B 2 11.781 -16.651 3.285 0.008 +ATOM 25 CA ALA B 3 15.606 -16.268 2.046 0.004 +ATOM 26 CB ALA B 3 16.191 -16.676 2.331 0.019 +ATOM 27 CA ALA B 4 14.434 -16.264 -1.555 0.005 +ATOM 28 CB ALA B 4 13.982 -16.685 -1.964 0.080 +ATOM 29 CA ALA B 5 12.039 -13.553 -0.435 0.011 +ATOM 30 CB ALA B 5 11.835 -13.462 0.244 0.018 +ATOM 31 CA ALA B 6 15.031 -11.475 0.629 0.010 +ATOM 32 CB ALA B 6 15.468 -11.624 1.224 0.029 +ATOM 33 CA ALA B 7 16.858 -12.702 -2.473 0.034 +ATOM 34 CB ALA B 7 17.213 -13.479 -2.550 0.126 +ATOM 35 CA ALA B 8 16.178 -12.843 -6.190 0.045 +ATOM 36 CB ALA B 8 15.462 -12.926 -6.227 0.286 +ATOM 37 CA ALA B 9 18.531 -11.316 -8.722 0.016 +ATOM 38 CB ALA B 9 19.058 -11.809 -8.960 0.017 +ATOM 39 CA ALA B 10 18.511 -10.272 -12.418 0.000 +ATOM 40 CB ALA B 10 18.598 -10.100 -13.099 0.092 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2474.23 ENERGY -2.66606E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.158 0.312 0.548 0.020 +ATOM 3 CA ALA A 2 4.623 -3.655 0.000 0.011 +ATOM 4 CB ALA A 2 5.054 -3.957 -0.476 0.040 +ATOM 5 CA ALA A 3 6.360 -5.568 2.828 0.006 +ATOM 6 CB ALA A 3 6.079 -5.329 3.452 0.007 +ATOM 7 CA ALA A 4 7.114 -8.971 1.202 0.043 +ATOM 8 CB ALA A 4 7.441 -9.056 0.604 0.034 +ATOM 9 CA ALA A 5 9.851 -9.604 3.775 0.014 +ATOM 10 CB ALA A 5 10.528 -9.494 3.551 0.015 +ATOM 11 CA ALA A 6 7.369 -8.756 6.477 0.012 +ATOM 12 CB ALA A 6 6.795 -8.413 6.735 0.016 +ATOM 13 CA ALA A 7 5.183 -11.646 5.417 0.029 +ATOM 14 CB ALA A 7 4.940 -11.819 4.776 0.015 +ATOM 15 CA ALA A 8 7.882 -14.115 6.353 0.009 +ATOM 16 CB ALA A 8 8.533 -14.239 6.167 0.045 +ATOM 17 CA ALA A 9 5.937 -15.053 9.481 0.010 +ATOM 18 CB ALA A 9 5.486 -14.578 9.901 0.022 +ATOM 19 CA ALA A 10 3.399 -17.047 7.460 0.005 +ATOM 20 CB ALA A 10 2.893 -16.719 7.063 0.016 +TER +ATOM 21 CA ALA B 1 11.880 -20.333 4.269 0.034 +ATOM 22 CB ALA B 1 11.650 -21.038 4.194 0.025 +ATOM 23 CA ALA B 2 11.978 -16.841 2.797 0.013 +ATOM 24 CB ALA B 2 11.861 -16.265 3.193 0.059 +ATOM 25 CA ALA B 3 15.646 -16.583 1.714 0.018 +ATOM 26 CB ALA B 3 16.249 -16.985 1.990 0.046 +ATOM 27 CA ALA B 4 14.518 -16.806 -1.900 0.020 +ATOM 28 CB ALA B 4 14.286 -17.448 -2.318 0.103 +ATOM 29 CA ALA B 5 11.898 -14.144 -1.311 0.027 +ATOM 30 CB ALA B 5 11.377 -14.463 -0.901 0.005 +ATOM 31 CA ALA B 6 14.513 -11.954 0.402 0.004 +ATOM 32 CB ALA B 6 14.808 -12.173 0.992 0.043 +ATOM 33 CA ALA B 7 16.886 -12.516 -2.541 0.053 +ATOM 34 CB ALA B 7 17.184 -12.817 -3.243 0.069 +ATOM 35 CA ALA B 8 15.062 -9.759 -4.483 0.045 +ATOM 36 CB ALA B 8 14.582 -9.236 -4.302 0.008 +ATOM 37 CA ALA B 9 17.417 -10.091 -7.476 0.050 +ATOM 38 CB ALA B 9 17.778 -10.251 -6.787 0.325 +ATOM 39 CA ALA B 10 17.358 -12.743 -10.305 0.000 +ATOM 40 CB ALA B 10 17.680 -13.096 -10.877 0.240 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2483.97 ENERGY -2.48997E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.320 0.284 0.472 0.060 +ATOM 3 CA ALA A 2 5.687 -3.252 0.000 0.024 +ATOM 4 CB ALA A 2 5.921 -3.524 -0.712 0.041 +ATOM 5 CA ALA A 3 8.195 -3.999 2.766 0.014 +ATOM 6 CB ALA A 3 8.073 -3.725 3.458 0.008 +ATOM 7 CA ALA A 4 7.810 -7.722 3.066 0.009 +ATOM 8 CB ALA A 4 7.893 -8.225 2.506 0.036 +ATOM 9 CA ALA A 5 10.954 -8.087 5.103 0.036 +ATOM 10 CB ALA A 5 11.558 -7.782 4.842 0.014 +ATOM 11 CA ALA A 6 9.457 -6.115 7.951 0.014 +ATOM 12 CB ALA A 6 9.051 -5.562 7.668 0.021 +ATOM 13 CA ALA A 7 6.408 -8.416 7.809 0.012 +ATOM 14 CB ALA A 7 6.039 -8.580 7.198 0.053 +ATOM 15 CA ALA A 8 8.558 -11.320 8.909 0.025 +ATOM 16 CB ALA A 8 9.137 -11.674 8.589 0.031 +ATOM 17 CA ALA A 9 6.975 -11.324 12.343 0.004 +ATOM 18 CB ALA A 9 6.749 -10.709 12.698 0.016 +ATOM 19 CA ALA A 10 4.318 -13.758 11.174 0.010 +ATOM 20 CB ALA A 10 3.876 -13.995 10.727 0.080 +TER +ATOM 21 CA ALA B 1 12.960 -18.254 7.154 0.082 +ATOM 22 CB ALA B 1 13.081 -18.868 6.702 0.052 +ATOM 23 CA ALA B 2 12.905 -14.925 5.321 0.019 +ATOM 24 CB ALA B 2 12.505 -14.431 5.774 0.065 +ATOM 25 CA ALA B 3 16.745 -15.015 4.858 0.071 +ATOM 26 CB ALA B 3 16.724 -15.369 5.505 0.093 +ATOM 27 CA ALA B 4 16.367 -16.129 1.261 0.049 +ATOM 28 CB ALA B 4 16.261 -16.918 1.237 0.002 +ATOM 29 CA ALA B 5 13.538 -13.620 0.609 0.014 +ATOM 30 CB ALA B 5 12.905 -13.677 0.925 0.115 +ATOM 31 CA ALA B 6 15.530 -10.971 2.489 0.120 +ATOM 32 CB ALA B 6 15.907 -11.216 3.100 0.095 +ATOM 33 CA ALA B 7 18.335 -11.124 -0.047 0.047 +ATOM 34 CB ALA B 7 18.467 -11.759 0.316 0.055 +ATOM 35 CA ALA B 8 15.687 -9.346 -2.189 0.076 +ATOM 36 CB ALA B 8 15.401 -8.649 -2.374 0.030 +ATOM 37 CA ALA B 9 17.288 -10.629 -5.316 0.123 +ATOM 38 CB ALA B 9 17.921 -10.326 -5.633 0.011 +ATOM 39 CA ALA B 10 18.156 -13.892 -3.577 0.000 +ATOM 40 CB ALA B 10 18.501 -14.594 -3.614 0.081 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2492.14 ENERGY -1.84554E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.052 0.481 0.506 0.039 +ATOM 3 CA ALA A 2 5.630 -3.371 0.000 0.040 +ATOM 4 CB ALA A 2 5.921 -3.536 -0.695 0.037 +ATOM 5 CA ALA A 3 8.783 -4.034 1.991 0.008 +ATOM 6 CB ALA A 3 8.881 -4.037 2.706 0.020 +ATOM 7 CA ALA A 4 8.144 -7.796 1.837 0.012 +ATOM 8 CB ALA A 4 8.166 -8.191 1.264 0.032 +ATOM 9 CA ALA A 5 11.560 -8.530 3.391 0.013 +ATOM 10 CB ALA A 5 11.981 -8.426 2.848 0.004 +ATOM 11 CA ALA A 6 10.289 -7.459 6.788 0.004 +ATOM 12 CB ALA A 6 10.468 -6.944 7.313 0.030 +ATOM 13 CA ALA A 7 6.867 -8.840 6.053 0.013 +ATOM 14 CB ALA A 7 6.447 -8.685 5.482 0.042 +ATOM 15 CA ALA A 8 8.406 -12.259 5.721 0.026 +ATOM 16 CB ALA A 8 9.017 -12.484 5.392 0.027 +ATOM 17 CA ALA A 9 7.792 -12.923 9.373 0.023 +ATOM 18 CB ALA A 9 7.521 -12.423 9.796 0.016 +ATOM 19 CA ALA A 10 4.943 -15.334 8.667 0.016 +ATOM 20 CB ALA A 10 4.571 -15.435 8.088 0.057 +TER +ATOM 21 CA ALA B 1 13.285 -19.092 1.774 0.019 +ATOM 22 CB ALA B 1 13.351 -19.329 1.052 0.036 +ATOM 23 CA ALA B 2 12.951 -15.290 1.596 0.017 +ATOM 24 CB ALA B 2 12.588 -15.283 2.205 0.063 +ATOM 25 CA ALA B 3 16.764 -14.945 1.802 0.039 +ATOM 26 CB ALA B 3 17.055 -15.618 1.807 0.102 +ATOM 27 CA ALA B 4 17.217 -14.041 -1.825 0.024 +ATOM 28 CB ALA B 4 17.240 -14.541 -2.479 0.022 +ATOM 29 CA ALA B 5 14.106 -11.879 -1.756 0.018 +ATOM 30 CB ALA B 5 13.657 -12.376 -2.033 0.086 +ATOM 31 CA ALA B 6 15.671 -9.978 1.135 0.037 +ATOM 32 CB ALA B 6 15.572 -10.586 1.468 0.196 +ATOM 33 CA ALA B 7 18.459 -8.868 -1.202 0.008 +ATOM 34 CB ALA B 7 19.045 -9.062 -0.812 0.196 +ATOM 35 CA ALA B 8 15.857 -8.824 -4.037 0.056 +ATOM 36 CB ALA B 8 15.338 -8.257 -3.993 0.091 +ATOM 37 CA ALA B 9 17.049 -9.727 -7.533 0.081 +ATOM 38 CB ALA B 9 16.940 -9.274 -8.113 0.015 +ATOM 39 CA ALA B 10 19.518 -12.220 -6.075 0.000 +ATOM 40 CB ALA B 10 19.904 -12.769 -6.395 0.125 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2502.04 ENERGY -2.03265E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.075 0.661 0.224 0.062 +ATOM 3 CA ALA A 2 5.242 -3.474 0.000 0.004 +ATOM 4 CB ALA A 2 5.271 -4.054 -0.444 0.025 +ATOM 5 CA ALA A 3 8.149 -4.810 1.986 0.004 +ATOM 6 CB ALA A 3 8.105 -4.926 2.676 0.037 +ATOM 7 CA ALA A 4 8.038 -8.016 -0.077 0.002 +ATOM 8 CB ALA A 4 8.242 -8.063 -0.789 0.042 +ATOM 9 CA ALA A 5 11.066 -9.411 1.685 0.029 +ATOM 10 CB ALA A 5 11.735 -9.102 1.642 0.046 +ATOM 11 CA ALA A 6 9.496 -8.708 5.027 0.013 +ATOM 12 CB ALA A 6 9.602 -8.092 5.350 0.105 +ATOM 13 CA ALA A 7 6.203 -10.179 3.898 0.007 +ATOM 14 CB ALA A 7 5.700 -9.810 3.536 0.008 +ATOM 15 CA ALA A 8 7.985 -13.105 2.190 0.024 +ATOM 16 CB ALA A 8 8.638 -13.067 1.816 0.049 +ATOM 17 CA ALA A 9 8.759 -14.750 5.559 0.032 +ATOM 18 CB ALA A 9 8.823 -14.518 6.238 0.023 +ATOM 19 CA ALA A 10 5.780 -17.071 5.312 0.002 +ATOM 20 CB ALA A 10 5.210 -17.160 4.945 0.065 +TER +ATOM 21 CA ALA B 1 12.408 -18.829 -2.725 0.005 +ATOM 22 CB ALA B 1 12.461 -18.982 -3.432 0.068 +ATOM 23 CA ALA B 2 12.684 -15.231 -1.554 0.016 +ATOM 24 CB ALA B 2 12.525 -15.018 -0.906 0.006 +ATOM 25 CA ALA B 3 16.421 -14.647 -1.513 0.003 +ATOM 26 CB ALA B 3 16.963 -15.101 -1.732 0.027 +ATOM 27 CA ALA B 4 16.408 -12.451 -4.581 0.023 +ATOM 28 CB ALA B 4 16.540 -12.800 -5.215 0.179 +ATOM 29 CA ALA B 5 13.349 -10.544 -3.222 0.011 +ATOM 30 CB ALA B 5 12.600 -10.802 -3.118 0.035 +ATOM 31 CA ALA B 6 15.862 -9.266 -0.638 0.021 +ATOM 32 CB ALA B 6 15.908 -10.031 -0.833 0.116 +ATOM 33 CA ALA B 7 16.831 -6.252 -2.695 0.011 +ATOM 34 CB ALA B 7 17.371 -5.806 -2.832 0.090 +ATOM 35 CA ALA B 8 15.426 -6.858 -6.176 0.050 +ATOM 36 CB ALA B 8 15.427 -6.155 -6.328 0.046 +ATOM 37 CA ALA B 9 17.298 -9.807 -7.743 0.081 +ATOM 38 CB ALA B 9 16.685 -9.849 -8.122 0.038 +ATOM 39 CA ALA B 10 20.520 -8.944 -9.634 0.000 +ATOM 40 CB ALA B 10 21.046 -8.981 -10.286 0.256 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2509.09 ENERGY -1.07259E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 3.864 0.732 0.324 0.039 +ATOM 3 CA ALA A 2 5.773 -3.294 0.000 0.012 +ATOM 4 CB ALA A 2 5.980 -3.511 -0.719 0.017 +ATOM 5 CA ALA A 3 7.839 -4.168 3.074 0.008 +ATOM 6 CB ALA A 3 7.667 -4.009 3.758 0.053 +ATOM 7 CA ALA A 4 7.871 -7.854 2.206 0.003 +ATOM 8 CB ALA A 4 7.832 -8.018 1.477 0.006 +ATOM 9 CA ALA A 5 10.892 -8.468 4.414 0.033 +ATOM 10 CB ALA A 5 11.466 -8.522 4.003 0.007 +ATOM 11 CA ALA A 6 8.759 -7.801 7.461 0.059 +ATOM 12 CB ALA A 6 8.539 -7.172 7.695 0.018 +ATOM 13 CA ALA A 7 5.985 -9.830 5.945 0.048 +ATOM 14 CB ALA A 7 5.598 -9.278 5.732 0.008 +ATOM 15 CA ALA A 8 8.366 -12.637 5.038 0.020 +ATOM 16 CB ALA A 8 8.881 -12.591 4.505 0.039 +ATOM 17 CA ALA A 9 9.698 -12.802 8.591 0.011 +ATOM 18 CB ALA A 9 9.675 -12.190 9.067 0.006 +ATOM 19 CA ALA A 10 6.735 -15.031 9.528 0.005 +ATOM 20 CB ALA A 10 6.269 -14.572 9.945 0.147 +TER +ATOM 21 CA ALA B 1 12.262 -18.581 2.952 0.030 +ATOM 22 CB ALA B 1 12.369 -19.139 2.553 0.072 +ATOM 23 CA ALA B 2 12.599 -14.797 2.734 0.049 +ATOM 24 CB ALA B 2 12.348 -14.835 3.430 0.140 +ATOM 25 CA ALA B 3 16.289 -14.069 2.440 0.041 +ATOM 26 CB ALA B 3 16.920 -14.120 2.889 0.020 +ATOM 27 CA ALA B 4 15.899 -13.638 -1.281 0.035 +ATOM 28 CB ALA B 4 15.502 -13.936 -1.853 0.094 +ATOM 29 CA ALA B 5 13.755 -10.527 -0.823 0.019 +ATOM 30 CB ALA B 5 13.178 -10.753 -0.584 0.024 +ATOM 31 CA ALA B 6 16.459 -8.940 1.364 0.019 +ATOM 32 CB ALA B 6 17.226 -8.746 1.295 0.108 +ATOM 33 CA ALA B 7 16.320 -6.230 -1.312 0.003 +ATOM 34 CB ALA B 7 16.539 -5.578 -1.113 0.076 +ATOM 35 CA ALA B 8 15.701 -8.785 -4.047 0.002 +ATOM 36 CB ALA B 8 15.315 -8.454 -4.668 0.089 +ATOM 37 CA ALA B 9 18.177 -11.398 -5.143 0.003 +ATOM 38 CB ALA B 9 17.905 -12.013 -5.029 0.096 +ATOM 39 CA ALA B 10 20.587 -10.343 -7.864 0.000 +ATOM 40 CB ALA B 10 20.384 -11.007 -7.702 0.087 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2519.09 ENERGY -1.62650E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.203 0.167 0.581 0.031 +ATOM 3 CA ALA A 2 5.227 -3.509 0.000 0.018 +ATOM 4 CB ALA A 2 5.583 -3.778 -0.577 0.025 +ATOM 5 CA ALA A 3 6.465 -4.858 3.288 0.026 +ATOM 6 CB ALA A 3 6.184 -4.932 3.956 0.041 +ATOM 7 CA ALA A 4 6.703 -8.386 1.879 0.017 +ATOM 8 CB ALA A 4 6.882 -8.558 1.153 0.026 +ATOM 9 CA ALA A 5 9.725 -9.180 4.076 0.009 +ATOM 10 CB ALA A 5 10.263 -8.749 3.953 0.101 +ATOM 11 CA ALA A 6 7.435 -9.532 7.101 0.014 +ATOM 12 CB ALA A 6 7.093 -8.934 7.470 0.029 +ATOM 13 CA ALA A 7 4.988 -11.722 5.108 0.014 +ATOM 14 CB ALA A 7 4.609 -11.798 4.495 0.036 +ATOM 15 CA ALA A 8 7.851 -13.716 3.557 0.004 +ATOM 16 CB ALA A 8 8.215 -13.605 2.933 0.012 +ATOM 17 CA ALA A 9 9.784 -13.609 6.840 0.003 +ATOM 18 CB ALA A 9 9.932 -12.917 6.667 0.071 +ATOM 19 CA ALA A 10 7.121 -15.675 8.556 0.026 +ATOM 20 CB ALA A 10 6.606 -15.603 9.070 0.047 +TER +ATOM 21 CA ALA B 1 11.164 -18.375 3.106 0.027 +ATOM 22 CB ALA B 1 11.398 -18.975 2.746 0.057 +ATOM 23 CA ALA B 2 12.699 -15.042 2.369 0.009 +ATOM 24 CB ALA B 2 12.567 -14.507 2.903 0.052 +ATOM 25 CA ALA B 3 16.353 -14.726 1.517 0.014 +ATOM 26 CB ALA B 3 16.588 -15.284 1.925 0.079 +ATOM 27 CA ALA B 4 15.359 -13.466 -1.924 0.004 +ATOM 28 CB ALA B 4 15.346 -14.188 -2.040 0.043 +ATOM 29 CA ALA B 5 13.023 -10.991 -0.213 0.031 +ATOM 30 CB ALA B 5 12.453 -11.415 0.045 0.035 +ATOM 31 CA ALA B 6 16.027 -8.714 0.639 0.005 +ATOM 32 CB ALA B 6 16.776 -8.576 0.733 0.079 +ATOM 33 CA ALA B 7 14.557 -6.452 -2.018 0.051 +ATOM 34 CB ALA B 7 15.044 -5.984 -2.054 0.049 +ATOM 35 CA ALA B 8 15.429 -7.746 -5.466 0.030 +ATOM 36 CB ALA B 8 15.606 -7.497 -6.122 0.072 +ATOM 37 CA ALA B 9 17.667 -10.861 -5.482 0.053 +ATOM 38 CB ALA B 9 17.221 -11.025 -4.832 0.064 +ATOM 39 CA ALA B 10 20.326 -11.603 -8.141 0.000 +ATOM 40 CB ALA B 10 20.719 -10.937 -7.931 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2526.00 ENERGY -1.56259E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.266 0.267 0.487 0.019 +ATOM 3 CA ALA A 2 4.989 -3.588 0.000 0.013 +ATOM 4 CB ALA A 2 5.404 -3.831 -0.500 0.020 +ATOM 5 CA ALA A 3 5.718 -6.320 2.583 0.023 +ATOM 6 CB ALA A 3 5.577 -6.360 3.336 0.046 +ATOM 7 CA ALA A 4 6.148 -9.040 -0.040 0.021 +ATOM 8 CB ALA A 4 6.078 -9.148 -0.814 0.007 +ATOM 9 CA ALA A 5 9.278 -10.279 1.642 0.013 +ATOM 10 CB ALA A 5 9.915 -10.014 1.929 0.027 +ATOM 11 CA ALA A 6 7.288 -11.172 4.747 0.012 +ATOM 12 CB ALA A 6 6.832 -10.667 5.090 0.038 +ATOM 13 CA ALA A 7 4.943 -13.207 2.562 0.008 +ATOM 14 CB ALA A 7 4.664 -12.514 2.403 0.057 +ATOM 15 CA ALA A 8 7.977 -14.673 0.775 0.006 +ATOM 16 CB ALA A 8 8.445 -14.304 0.374 0.011 +ATOM 17 CA ALA A 9 9.855 -15.341 4.041 0.004 +ATOM 18 CB ALA A 9 9.645 -15.002 4.710 0.050 +ATOM 19 CA ALA A 10 6.938 -17.434 5.324 0.018 +ATOM 20 CB ALA A 10 6.342 -16.977 5.485 0.022 +TER +ATOM 21 CA ALA B 1 11.459 -18.912 0.522 0.025 +ATOM 22 CB ALA B 1 11.753 -19.247 -0.044 0.040 +ATOM 23 CA ALA B 2 13.265 -15.583 -0.030 0.020 +ATOM 24 CB ALA B 2 12.841 -15.200 0.422 0.046 +ATOM 25 CA ALA B 3 16.821 -15.152 -1.177 0.013 +ATOM 26 CB ALA B 3 17.391 -15.570 -1.366 0.059 +ATOM 27 CA ALA B 4 15.603 -13.124 -4.226 0.025 +ATOM 28 CB ALA B 4 15.222 -13.094 -4.886 0.022 +ATOM 29 CA ALA B 5 13.081 -11.335 -2.000 0.020 +ATOM 30 CB ALA B 5 12.751 -11.524 -1.369 0.003 +ATOM 31 CA ALA B 6 15.451 -8.524 -1.309 0.022 +ATOM 32 CB ALA B 6 15.739 -9.140 -0.942 0.064 +ATOM 33 CA ALA B 7 14.055 -5.634 -3.321 0.027 +ATOM 34 CB ALA B 7 14.280 -4.946 -3.025 0.007 +ATOM 35 CA ALA B 8 15.511 -7.325 -6.409 0.031 +ATOM 36 CB ALA B 8 15.469 -6.712 -6.753 0.119 +ATOM 37 CA ALA B 9 18.531 -9.651 -6.912 0.072 +ATOM 38 CB ALA B 9 18.528 -10.370 -6.490 0.087 +ATOM 39 CA ALA B 10 19.978 -9.987 -10.429 0.000 +ATOM 40 CB ALA B 10 20.481 -10.187 -9.928 0.132 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2534.33 ENERGY -1.51891E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 3.891 0.600 0.474 0.031 +ATOM 3 CA ALA A 2 4.621 -3.726 0.000 0.002 +ATOM 4 CB ALA A 2 5.283 -3.916 -0.298 0.001 +ATOM 5 CA ALA A 3 4.653 -6.283 2.865 0.042 +ATOM 6 CB ALA A 3 4.137 -6.205 3.450 0.066 +ATOM 7 CA ALA A 4 5.529 -9.130 0.511 0.020 +ATOM 8 CB ALA A 4 5.425 -8.648 -0.045 0.045 +ATOM 9 CA ALA A 5 8.967 -9.307 2.148 0.021 +ATOM 10 CB ALA A 5 9.481 -8.819 1.952 0.018 +ATOM 11 CA ALA A 6 7.358 -9.452 5.581 0.029 +ATOM 12 CB ALA A 6 6.993 -8.862 5.861 0.042 +ATOM 13 CA ALA A 7 5.045 -12.163 4.285 0.017 +ATOM 14 CB ALA A 7 4.553 -12.207 3.783 0.049 +ATOM 15 CA ALA A 8 7.981 -14.305 3.208 0.002 +ATOM 16 CB ALA A 8 8.502 -14.152 2.701 0.013 +ATOM 17 CA ALA A 9 9.179 -14.474 6.796 0.005 +ATOM 18 CB ALA A 9 8.968 -13.821 6.959 0.044 +ATOM 19 CA ALA A 10 6.152 -16.512 7.783 0.046 +ATOM 20 CB ALA A 10 5.575 -16.435 7.306 0.021 +TER +ATOM 21 CA ALA B 1 12.713 -18.822 3.911 0.008 +ATOM 22 CB ALA B 1 13.123 -19.442 3.781 0.122 +ATOM 23 CA ALA B 2 13.289 -15.570 1.953 0.016 +ATOM 24 CB ALA B 2 12.965 -14.946 2.310 0.026 +ATOM 25 CA ALA B 3 16.706 -14.281 1.096 0.018 +ATOM 26 CB ALA B 3 17.436 -14.370 1.033 0.033 +ATOM 27 CA ALA B 4 15.439 -13.440 -2.401 0.009 +ATOM 28 CB ALA B 4 15.277 -14.085 -2.758 0.106 +ATOM 29 CA ALA B 5 12.692 -11.231 -0.926 0.012 +ATOM 30 CB ALA B 5 12.038 -11.272 -0.613 0.031 +ATOM 31 CA ALA B 6 15.176 -8.527 0.069 0.024 +ATOM 32 CB ALA B 6 15.576 -8.820 0.545 0.101 +ATOM 33 CA ALA B 7 14.555 -6.432 -3.143 0.042 +ATOM 34 CB ALA B 7 14.341 -5.854 -2.837 0.004 +ATOM 35 CA ALA B 8 15.012 -9.519 -5.321 0.010 +ATOM 36 CB ALA B 8 14.724 -9.116 -5.844 0.126 +ATOM 37 CA ALA B 9 18.800 -9.219 -5.868 0.022 +ATOM 38 CB ALA B 9 19.423 -9.626 -5.675 0.080 +ATOM 39 CA ALA B 10 19.319 -12.482 -7.775 0.000 +ATOM 40 CB ALA B 10 19.973 -12.774 -7.860 0.022 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2541.99 ENERGY -2.29960E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.072 0.482 0.506 0.006 +ATOM 3 CA ALA A 2 5.227 -3.526 0.000 0.004 +ATOM 4 CB ALA A 2 5.895 -3.643 -0.209 0.023 +ATOM 5 CA ALA A 3 4.252 -5.399 3.170 0.036 +ATOM 6 CB ALA A 3 3.592 -5.497 3.446 0.114 +ATOM 7 CA ALA A 4 5.696 -8.610 1.751 0.017 +ATOM 8 CB ALA A 4 5.431 -8.964 1.194 0.023 +ATOM 9 CA ALA A 5 9.121 -7.944 3.271 0.039 +ATOM 10 CB ALA A 5 9.675 -7.763 2.753 0.053 +ATOM 11 CA ALA A 6 7.445 -7.064 6.564 0.024 +ATOM 12 CB ALA A 6 6.994 -6.467 6.440 0.044 +ATOM 13 CA ALA A 7 5.162 -10.149 6.325 0.023 +ATOM 14 CB ALA A 7 4.689 -9.965 5.788 0.013 +ATOM 15 CA ALA A 8 8.223 -12.357 5.979 0.005 +ATOM 16 CB ALA A 8 8.819 -12.211 5.549 0.058 +ATOM 17 CA ALA A 9 9.168 -11.306 9.479 0.005 +ATOM 18 CB ALA A 9 9.102 -10.643 9.794 0.019 +ATOM 19 CA ALA A 10 6.537 -13.562 11.033 0.009 +ATOM 20 CB ALA A 10 5.856 -13.734 10.878 0.061 +TER +ATOM 21 CA ALA B 1 13.488 -15.529 9.130 0.002 +ATOM 22 CB ALA B 1 14.162 -15.637 9.431 0.034 +ATOM 23 CA ALA B 2 13.900 -14.581 5.484 0.011 +ATOM 24 CB ALA B 2 13.247 -14.501 4.950 0.032 +ATOM 25 CA ALA B 3 16.817 -12.750 4.018 0.036 +ATOM 26 CB ALA B 3 17.462 -12.672 4.367 0.059 +ATOM 27 CA ALA B 4 15.593 -13.490 0.471 0.010 +ATOM 28 CB ALA B 4 15.788 -14.054 0.032 0.032 +ATOM 29 CA ALA B 5 12.684 -11.037 1.039 0.072 +ATOM 30 CB ALA B 5 12.064 -11.020 1.406 0.079 +ATOM 31 CA ALA B 6 15.005 -8.214 2.005 0.017 +ATOM 32 CB ALA B 6 15.705 -8.218 2.034 0.028 +ATOM 33 CA ALA B 7 15.768 -7.651 -1.634 0.003 +ATOM 34 CB ALA B 7 16.096 -7.034 -1.848 0.016 +ATOM 35 CA ALA B 8 15.138 -10.086 -4.488 0.010 +ATOM 36 CB ALA B 8 14.791 -10.712 -4.118 0.029 +ATOM 37 CA ALA B 9 18.864 -10.511 -4.842 0.070 +ATOM 38 CB ALA B 9 19.453 -10.023 -4.793 0.030 +ATOM 39 CA ALA B 10 19.778 -13.838 -3.176 0.000 +ATOM 40 CB ALA B 10 20.467 -14.091 -3.322 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2551.99 ENERGY -1.40204E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 3.838 0.468 0.589 0.010 +ATOM 3 CA ALA A 2 5.514 -3.382 0.000 0.017 +ATOM 4 CB ALA A 2 6.175 -3.727 0.128 0.027 +ATOM 5 CA ALA A 3 3.613 -4.639 3.083 0.001 +ATOM 6 CB ALA A 3 2.977 -4.362 3.362 0.040 +ATOM 7 CA ALA A 4 4.053 -8.249 2.096 0.009 +ATOM 8 CB ALA A 4 3.593 -8.577 1.656 0.005 +ATOM 9 CA ALA A 5 7.684 -8.149 3.339 0.019 +ATOM 10 CB ALA A 5 8.005 -7.711 2.897 0.015 +ATOM 11 CA ALA A 6 6.384 -6.576 6.516 0.001 +ATOM 12 CB ALA A 6 6.202 -5.924 6.255 0.011 +ATOM 13 CA ALA A 7 4.401 -9.768 7.059 0.018 +ATOM 14 CB ALA A 7 3.751 -9.763 6.767 0.013 +ATOM 15 CA ALA A 8 7.412 -12.049 6.999 0.009 +ATOM 16 CB ALA A 8 7.962 -12.087 6.455 0.004 +ATOM 17 CA ALA A 9 8.896 -10.072 9.857 0.002 +ATOM 18 CB ALA A 9 8.804 -9.314 9.885 0.036 +ATOM 19 CA ALA A 10 6.244 -11.466 12.236 0.023 +ATOM 20 CB ALA A 10 5.542 -11.582 11.835 0.041 +TER +ATOM 21 CA ALA B 1 12.893 -14.690 9.489 0.007 +ATOM 22 CB ALA B 1 13.449 -15.012 9.816 0.026 +ATOM 23 CA ALA B 2 13.095 -14.111 5.709 0.007 +ATOM 24 CB ALA B 2 12.724 -13.713 5.185 0.069 +ATOM 25 CA ALA B 3 16.137 -12.275 4.577 0.036 +ATOM 26 CB ALA B 3 16.682 -12.144 4.985 0.009 +ATOM 27 CA ALA B 4 15.707 -13.464 0.941 0.028 +ATOM 28 CB ALA B 4 15.526 -14.181 0.755 0.043 +ATOM 29 CA ALA B 5 12.355 -11.637 0.517 0.003 +ATOM 30 CB ALA B 5 11.685 -11.446 0.445 0.049 +ATOM 31 CA ALA B 6 13.754 -8.424 2.043 0.017 +ATOM 32 CB ALA B 6 14.153 -8.894 2.409 0.067 +ATOM 33 CA ALA B 7 15.721 -7.949 -1.177 0.051 +ATOM 34 CB ALA B 7 16.395 -7.692 -1.239 0.221 +ATOM 35 CA ALA B 8 14.529 -10.740 -3.346 0.053 +ATOM 36 CB ALA B 8 14.242 -10.543 -3.932 0.177 +ATOM 37 CA ALA B 9 18.027 -10.765 -4.830 0.010 +ATOM 38 CB ALA B 9 18.313 -10.902 -5.528 0.002 +ATOM 39 CA ALA B 10 21.439 -11.022 -3.264 0.000 +ATOM 40 CB ALA B 10 22.107 -10.730 -2.921 0.120 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2560.29 ENERGY 4.01314E-01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.166 0.432 0.487 0.005 +ATOM 3 CA ALA A 2 5.199 -3.503 0.000 0.001 +ATOM 4 CB ALA A 2 5.698 -3.881 0.406 0.061 +ATOM 5 CA ALA A 3 2.438 -4.904 2.203 0.007 +ATOM 6 CB ALA A 3 1.735 -4.700 2.218 0.025 +ATOM 7 CA ALA A 4 2.599 -8.343 0.575 0.019 +ATOM 8 CB ALA A 4 2.539 -8.451 -0.141 0.039 +ATOM 9 CA ALA A 5 6.310 -8.456 1.467 0.013 +ATOM 10 CB ALA A 5 6.893 -8.103 1.227 0.008 +ATOM 11 CA ALA A 6 5.511 -7.385 5.013 0.009 +ATOM 12 CB ALA A 6 5.135 -6.843 5.292 0.027 +ATOM 13 CA ALA A 7 3.078 -10.290 5.116 0.017 +ATOM 14 CB ALA A 7 2.494 -10.706 4.861 0.004 +ATOM 15 CA ALA A 8 5.980 -12.617 4.269 0.004 +ATOM 16 CB ALA A 8 6.404 -12.613 3.707 0.064 +ATOM 17 CA ALA A 9 8.104 -11.080 7.036 0.025 +ATOM 18 CB ALA A 9 8.141 -10.351 7.084 0.039 +ATOM 19 CA ALA A 10 6.162 -12.844 9.729 0.015 +ATOM 20 CB ALA A 10 5.458 -12.707 9.889 0.027 +TER +ATOM 21 CA ALA B 1 12.168 -14.995 6.144 0.002 +ATOM 22 CB ALA B 1 12.879 -15.128 5.953 0.016 +ATOM 23 CA ALA B 2 11.656 -14.577 2.375 0.013 +ATOM 24 CB ALA B 2 11.081 -14.223 2.039 0.029 +ATOM 25 CA ALA B 3 14.800 -12.504 2.082 0.019 +ATOM 26 CB ALA B 3 15.213 -12.842 2.630 0.039 +ATOM 27 CA ALA B 4 14.936 -13.193 -1.658 0.019 +ATOM 28 CB ALA B 4 15.297 -13.814 -1.757 0.042 +ATOM 29 CA ALA B 5 11.484 -11.661 -1.869 0.045 +ATOM 30 CB ALA B 5 10.951 -12.207 -1.753 0.174 +ATOM 31 CA ALA B 6 12.551 -8.675 0.306 0.022 +ATOM 32 CB ALA B 6 12.513 -9.017 0.862 0.116 +ATOM 33 CA ALA B 7 14.562 -7.371 -2.634 0.094 +ATOM 34 CB ALA B 7 15.013 -6.732 -2.564 0.010 +ATOM 35 CA ALA B 8 14.840 -9.858 -5.423 0.111 +ATOM 36 CB ALA B 8 15.341 -9.221 -5.423 0.371 +ATOM 37 CA ALA B 9 17.722 -8.862 -7.585 0.086 +ATOM 38 CB ALA B 9 17.440 -9.429 -8.159 0.116 +ATOM 39 CA ALA B 10 20.830 -7.300 -6.326 0.000 +ATOM 40 CB ALA B 10 21.124 -7.826 -5.802 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2570.29 ENERGY -2.78836E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.196 0.364 0.535 0.002 +ATOM 3 CA ALA A 2 5.398 -3.461 0.000 0.002 +ATOM 4 CB ALA A 2 5.796 -3.810 0.531 0.005 +ATOM 5 CA ALA A 3 2.259 -5.200 1.348 0.011 +ATOM 6 CB ALA A 3 1.578 -4.915 1.285 0.010 +ATOM 7 CA ALA A 4 2.872 -8.256 -0.831 0.017 +ATOM 8 CB ALA A 4 2.708 -8.296 -1.539 0.012 +ATOM 9 CA ALA A 5 6.473 -8.432 0.405 0.002 +ATOM 10 CB ALA A 5 7.181 -8.257 0.194 0.028 +ATOM 11 CA ALA A 6 5.290 -7.681 3.931 0.004 +ATOM 12 CB ALA A 6 4.821 -7.103 4.046 0.020 +ATOM 13 CA ALA A 7 2.775 -10.542 3.702 0.001 +ATOM 14 CB ALA A 7 2.196 -10.563 3.309 0.007 +ATOM 15 CA ALA A 8 5.454 -12.665 2.115 0.004 +ATOM 16 CB ALA A 8 5.822 -12.579 1.472 0.002 +ATOM 17 CA ALA A 9 8.095 -11.392 4.580 0.004 +ATOM 18 CB ALA A 9 8.428 -10.752 4.645 0.036 +ATOM 19 CA ALA A 10 6.439 -13.419 7.299 0.003 +ATOM 20 CB ALA A 10 5.766 -13.514 7.613 0.012 +TER +ATOM 21 CA ALA B 1 11.481 -15.419 3.682 0.002 +ATOM 22 CB ALA B 1 12.129 -15.737 3.901 0.004 +ATOM 23 CA ALA B 2 11.073 -14.151 0.142 0.004 +ATOM 24 CB ALA B 2 10.494 -13.723 -0.058 0.009 +ATOM 25 CA ALA B 3 14.361 -12.149 0.073 0.003 +ATOM 26 CB ALA B 3 15.073 -12.263 0.257 0.113 +ATOM 27 CA ALA B 4 14.617 -12.534 -3.662 0.012 +ATOM 28 CB ALA B 4 14.397 -13.161 -4.007 0.037 +ATOM 29 CA ALA B 5 11.078 -11.357 -3.917 0.019 +ATOM 30 CB ALA B 5 10.689 -11.914 -3.846 0.020 +ATOM 31 CA ALA B 6 11.795 -8.443 -1.538 0.049 +ATOM 32 CB ALA B 6 12.420 -8.521 -1.226 0.053 +ATOM 33 CA ALA B 7 13.907 -6.411 -4.006 0.016 +ATOM 34 CB ALA B 7 13.992 -5.716 -3.977 0.201 +ATOM 35 CA ALA B 8 16.757 -8.221 -5.749 0.060 +ATOM 36 CB ALA B 8 16.790 -8.983 -5.493 0.280 +ATOM 37 CA ALA B 9 17.538 -5.918 -8.461 0.026 +ATOM 38 CB ALA B 9 17.306 -5.289 -8.162 0.226 +ATOM 39 CA ALA B 10 21.067 -6.402 -9.843 0.000 +ATOM 40 CB ALA B 10 21.897 -6.315 -9.713 0.146 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2580.29 ENERGY -2.90635E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.382 0.210 0.417 0.016 +ATOM 3 CA ALA A 2 5.660 -3.331 0.000 0.008 +ATOM 4 CB ALA A 2 6.180 -3.637 0.435 0.026 +ATOM 5 CA ALA A 3 2.725 -5.069 1.777 0.005 +ATOM 6 CB ALA A 3 2.018 -4.906 1.678 0.016 +ATOM 7 CA ALA A 4 3.562 -8.319 -0.022 0.023 +ATOM 8 CB ALA A 4 3.678 -8.441 -0.747 0.012 +ATOM 9 CA ALA A 5 7.121 -8.039 1.186 0.006 +ATOM 10 CB ALA A 5 7.695 -7.664 1.040 0.011 +ATOM 11 CA ALA A 6 6.029 -7.214 4.750 0.005 +ATOM 12 CB ALA A 6 5.779 -6.542 4.606 0.002 +ATOM 13 CA ALA A 7 3.524 -10.103 4.696 0.004 +ATOM 14 CB ALA A 7 3.016 -10.227 4.165 0.037 +ATOM 15 CA ALA A 8 6.331 -12.246 3.259 0.006 +ATOM 16 CB ALA A 8 6.641 -12.195 2.582 0.008 +ATOM 17 CA ALA A 9 8.648 -10.929 6.011 0.002 +ATOM 18 CB ALA A 9 8.796 -10.244 6.238 0.076 +ATOM 19 CA ALA A 10 6.354 -12.300 8.737 0.015 +ATOM 20 CB ALA A 10 5.637 -12.223 8.605 0.008 +TER +ATOM 21 CA ALA B 1 12.001 -14.851 5.093 0.011 +ATOM 22 CB ALA B 1 12.652 -15.056 5.216 0.006 +ATOM 23 CA ALA B 2 11.321 -14.267 1.392 0.023 +ATOM 24 CB ALA B 2 10.664 -14.005 1.094 0.054 +ATOM 25 CA ALA B 3 14.016 -11.635 1.036 0.038 +ATOM 26 CB ALA B 3 14.418 -11.800 1.589 0.012 +ATOM 27 CA ALA B 4 14.155 -12.709 -2.553 0.014 +ATOM 28 CB ALA B 4 14.272 -13.369 -2.747 0.052 +ATOM 29 CA ALA B 5 10.529 -11.741 -2.987 0.039 +ATOM 30 CB ALA B 5 10.064 -11.871 -2.447 0.118 +ATOM 31 CA ALA B 6 11.254 -8.412 -1.479 0.061 +ATOM 32 CB ALA B 6 11.318 -8.430 -0.703 0.011 +ATOM 33 CA ALA B 7 14.424 -7.730 -3.570 0.069 +ATOM 34 CB ALA B 7 14.340 -7.115 -3.928 0.095 +ATOM 35 CA ALA B 8 18.119 -7.549 -4.021 0.146 +ATOM 36 CB ALA B 8 17.993 -8.236 -4.021 0.038 +ATOM 37 CA ALA B 9 19.921 -6.156 -7.047 0.160 +ATOM 38 CB ALA B 9 20.585 -5.807 -6.758 0.138 +ATOM 39 CA ALA B 10 20.215 -6.837 -10.690 0.000 +ATOM 40 CB ALA B 10 20.493 -6.436 -11.330 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2590.29 ENERGY -1.76757E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.254 0.459 0.363 0.012 +ATOM 3 CA ALA A 2 5.798 -3.281 0.000 0.002 +ATOM 4 CB ALA A 2 6.348 -3.677 0.320 0.013 +ATOM 5 CA ALA A 3 3.282 -5.186 2.102 0.022 +ATOM 6 CB ALA A 3 2.570 -5.026 2.090 0.001 +ATOM 7 CA ALA A 4 4.418 -8.490 0.587 0.004 +ATOM 8 CB ALA A 4 4.180 -8.389 -0.107 0.011 +ATOM 9 CA ALA A 5 7.922 -7.953 2.025 0.008 +ATOM 10 CB ALA A 5 8.586 -7.673 1.773 0.057 +ATOM 11 CA ALA A 6 6.383 -6.965 5.366 0.002 +ATOM 12 CB ALA A 6 6.023 -6.296 5.533 0.015 +ATOM 13 CA ALA A 7 4.127 -10.005 5.126 0.009 +ATOM 14 CB ALA A 7 3.650 -10.143 4.533 0.082 +ATOM 15 CA ALA A 8 7.197 -12.140 4.379 0.008 +ATOM 16 CB ALA A 8 7.637 -12.123 3.780 0.008 +ATOM 17 CA ALA A 9 8.971 -10.639 7.405 0.010 +ATOM 18 CB ALA A 9 9.343 -10.021 7.617 0.035 +ATOM 19 CA ALA A 10 6.519 -12.324 9.767 0.010 +ATOM 20 CB ALA A 10 5.785 -12.452 9.659 0.054 +TER +ATOM 21 CA ALA B 1 12.534 -14.680 6.577 0.006 +ATOM 22 CB ALA B 1 13.111 -14.698 7.024 0.011 +ATOM 23 CA ALA B 2 11.955 -14.956 2.807 0.015 +ATOM 24 CB ALA B 2 11.212 -15.149 2.942 0.017 +ATOM 25 CA ALA B 3 14.206 -12.203 1.225 0.006 +ATOM 26 CB ALA B 3 14.497 -11.995 1.818 0.053 +ATOM 27 CA ALA B 4 13.598 -13.966 -2.123 0.026 +ATOM 28 CB ALA B 4 13.436 -14.647 -2.178 0.107 +ATOM 29 CA ALA B 5 11.140 -11.234 -3.226 0.005 +ATOM 30 CB ALA B 5 10.622 -10.811 -3.572 0.080 +ATOM 31 CA ALA B 6 12.889 -8.805 -0.854 0.010 +ATOM 32 CB ALA B 6 13.542 -8.702 -0.666 0.084 +ATOM 33 CA ALA B 7 14.130 -6.740 -3.897 0.014 +ATOM 34 CB ALA B 7 14.492 -5.989 -4.069 0.123 +ATOM 35 CA ALA B 8 17.841 -7.815 -4.099 0.028 +ATOM 36 CB ALA B 8 17.385 -8.462 -4.319 0.088 +ATOM 37 CA ALA B 9 20.505 -5.933 -6.028 0.031 +ATOM 38 CB ALA B 9 20.931 -5.863 -5.393 0.161 +ATOM 39 CA ALA B 10 21.159 -8.208 -8.906 0.000 +ATOM 40 CB ALA B 10 21.327 -8.128 -9.582 0.193 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2599.52 ENERGY -3.16065E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 3.984 0.634 0.377 0.012 +ATOM 3 CA ALA A 2 5.643 -3.359 0.000 0.008 +ATOM 4 CB ALA A 2 6.376 -3.252 0.030 0.010 +ATOM 5 CA ALA A 3 3.359 -4.835 2.639 0.006 +ATOM 6 CB ALA A 3 2.633 -4.805 2.607 0.030 +ATOM 7 CA ALA A 4 4.597 -8.303 1.676 0.003 +ATOM 8 CB ALA A 4 4.659 -8.576 1.009 0.043 +ATOM 9 CA ALA A 5 7.936 -7.473 3.313 0.008 +ATOM 10 CB ALA A 5 8.269 -6.881 2.961 0.011 +ATOM 11 CA ALA A 6 6.015 -6.191 6.316 0.012 +ATOM 12 CB ALA A 6 5.566 -5.586 6.315 0.025 +ATOM 13 CA ALA A 7 3.950 -9.337 6.207 0.004 +ATOM 14 CB ALA A 7 3.476 -9.481 5.637 0.025 +ATOM 15 CA ALA A 8 7.171 -11.407 6.003 0.018 +ATOM 16 CB ALA A 8 7.690 -11.455 5.448 0.008 +ATOM 17 CA ALA A 9 8.497 -9.413 8.986 0.002 +ATOM 18 CB ALA A 9 8.413 -8.675 9.024 0.018 +ATOM 19 CA ALA A 10 6.492 -11.454 11.439 0.001 +ATOM 20 CB ALA A 10 5.845 -11.693 11.171 0.015 +TER +ATOM 21 CA ALA B 1 12.065 -13.669 8.441 0.006 +ATOM 22 CB ALA B 1 12.692 -13.630 8.794 0.024 +ATOM 23 CA ALA B 2 11.546 -14.215 4.776 0.010 +ATOM 24 CB ALA B 2 10.882 -14.251 5.147 0.055 +ATOM 25 CA ALA B 3 13.977 -12.560 2.420 0.015 +ATOM 26 CB ALA B 3 14.538 -12.148 2.588 0.088 +ATOM 27 CA ALA B 4 13.291 -13.676 -1.148 0.018 +ATOM 28 CB ALA B 4 13.106 -14.386 -1.386 0.048 +ATOM 29 CA ALA B 5 10.511 -11.129 -1.397 0.004 +ATOM 30 CB ALA B 5 9.786 -11.135 -1.435 0.124 +ATOM 31 CA ALA B 6 12.815 -8.366 -0.210 0.036 +ATOM 32 CB ALA B 6 13.349 -8.642 0.079 0.076 +ATOM 33 CA ALA B 7 14.129 -6.104 -3.001 0.034 +ATOM 34 CB ALA B 7 13.835 -5.495 -2.715 0.027 +ATOM 35 CA ALA B 8 17.453 -7.554 -4.001 0.059 +ATOM 36 CB ALA B 8 17.597 -8.087 -3.480 0.074 +ATOM 37 CA ALA B 9 19.521 -8.334 -7.056 0.020 +ATOM 38 CB ALA B 9 19.235 -8.139 -7.750 0.353 +ATOM 39 CA ALA B 10 22.599 -8.631 -4.949 0.000 +ATOM 40 CB ALA B 10 23.251 -8.267 -4.775 0.190 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2606.47 ENERGY -1.90175E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 3.951 0.486 0.539 0.018 +ATOM 3 CA ALA A 2 5.823 -3.203 0.000 0.013 +ATOM 4 CB ALA A 2 6.189 -3.489 0.558 0.021 +ATOM 5 CA ALA A 3 3.217 -5.032 2.091 0.005 +ATOM 6 CB ALA A 3 2.532 -4.779 2.226 0.042 +ATOM 7 CA ALA A 4 4.915 -8.308 1.120 0.004 +ATOM 8 CB ALA A 4 5.136 -8.447 0.426 0.018 +ATOM 9 CA ALA A 5 7.812 -7.223 3.371 0.013 +ATOM 10 CB ALA A 5 8.288 -6.651 3.201 0.011 +ATOM 11 CA ALA A 6 5.352 -6.191 6.022 0.005 +ATOM 12 CB ALA A 6 4.789 -5.715 5.892 0.028 +ATOM 13 CA ALA A 7 3.569 -9.569 5.932 0.003 +ATOM 14 CB ALA A 7 2.931 -9.537 5.582 0.014 +ATOM 15 CA ALA A 8 6.896 -11.443 5.640 0.005 +ATOM 16 CB ALA A 8 7.397 -11.624 5.105 0.010 +ATOM 17 CA ALA A 9 8.281 -9.572 8.652 0.009 +ATOM 18 CB ALA A 9 8.271 -8.838 8.474 0.021 +ATOM 19 CA ALA A 10 6.219 -11.908 10.859 0.003 +ATOM 20 CB ALA A 10 5.530 -12.127 10.783 0.014 +TER +ATOM 21 CA ALA B 1 12.397 -13.796 7.741 0.036 +ATOM 22 CB ALA B 1 12.971 -13.759 8.027 0.004 +ATOM 23 CA ALA B 2 11.431 -14.306 4.130 0.007 +ATOM 24 CB ALA B 2 11.072 -13.785 3.671 0.006 +ATOM 25 CA ALA B 3 13.917 -12.734 1.808 0.003 +ATOM 26 CB ALA B 3 14.580 -12.886 1.996 0.020 +ATOM 27 CA ALA B 4 12.548 -13.218 -1.652 0.004 +ATOM 28 CB ALA B 4 12.653 -13.768 -2.005 0.032 +ATOM 29 CA ALA B 5 9.742 -10.614 -1.077 0.007 +ATOM 30 CB ALA B 5 9.064 -10.612 -0.809 0.108 +ATOM 31 CA ALA B 6 12.126 -7.712 -0.773 0.017 +ATOM 32 CB ALA B 6 12.462 -7.797 -0.067 0.060 +ATOM 33 CA ALA B 7 13.739 -6.333 -3.899 0.016 +ATOM 34 CB ALA B 7 13.520 -5.711 -4.144 0.233 +ATOM 35 CA ALA B 8 17.465 -6.185 -4.892 0.097 +ATOM 36 CB ALA B 8 18.235 -6.210 -4.665 0.065 +ATOM 37 CA ALA B 9 19.514 -9.259 -5.773 0.022 +ATOM 38 CB ALA B 9 19.807 -9.373 -6.483 0.337 +ATOM 39 CA ALA B 10 22.715 -7.292 -5.442 0.000 +ATOM 40 CB ALA B 10 22.808 -6.901 -6.133 0.149 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2616.47 ENERGY -2.88539E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.156 0.329 0.581 0.013 +ATOM 3 CA ALA A 2 5.770 -3.234 0.000 0.000 +ATOM 4 CB ALA A 2 6.235 -3.440 0.512 0.039 +ATOM 5 CA ALA A 3 2.579 -5.209 0.473 0.014 +ATOM 6 CB ALA A 3 1.834 -5.219 0.318 0.004 +ATOM 7 CA ALA A 4 4.288 -8.349 -0.730 0.002 +ATOM 8 CB ALA A 4 4.524 -8.659 -1.317 0.033 +ATOM 9 CA ALA A 5 7.218 -7.656 1.586 0.008 +ATOM 10 CB ALA A 5 7.720 -7.070 1.617 0.020 +ATOM 11 CA ALA A 6 4.776 -7.579 4.461 0.007 +ATOM 12 CB ALA A 6 4.411 -7.132 4.908 0.023 +ATOM 13 CA ALA A 7 2.964 -10.586 2.963 0.002 +ATOM 14 CB ALA A 7 2.690 -10.625 2.295 0.023 +ATOM 15 CA ALA A 8 6.354 -12.271 2.571 0.005 +ATOM 16 CB ALA A 8 6.659 -12.221 1.916 0.028 +ATOM 17 CA ALA A 9 7.387 -11.196 6.067 0.005 +ATOM 18 CB ALA A 9 7.201 -10.563 6.419 0.008 +ATOM 19 CA ALA A 10 5.758 -14.230 7.626 0.007 +ATOM 20 CB ALA A 10 5.020 -14.481 7.557 0.023 +TER +ATOM 21 CA ALA B 1 12.333 -16.009 3.180 0.051 +ATOM 22 CB ALA B 1 12.983 -16.450 3.037 0.012 +ATOM 23 CA ALA B 2 11.670 -13.711 0.200 0.024 +ATOM 24 CB ALA B 2 11.160 -13.283 -0.135 0.101 +ATOM 25 CA ALA B 3 14.156 -11.712 -1.856 0.005 +ATOM 26 CB ALA B 3 14.867 -11.637 -1.764 0.124 +ATOM 27 CA ALA B 4 11.433 -12.071 -4.464 0.013 +ATOM 28 CB ALA B 4 11.052 -12.747 -4.560 0.056 +ATOM 29 CA ALA B 5 9.495 -9.260 -2.802 0.021 +ATOM 30 CB ALA B 5 9.203 -9.200 -2.085 0.037 +ATOM 31 CA ALA B 6 12.153 -6.567 -3.624 0.072 +ATOM 32 CB ALA B 6 12.559 -6.652 -3.039 0.051 +ATOM 33 CA ALA B 7 13.968 -6.771 -6.969 0.035 +ATOM 34 CB ALA B 7 13.484 -6.916 -7.522 0.125 +ATOM 35 CA ALA B 8 16.330 -4.116 -5.476 0.044 +ATOM 36 CB ALA B 8 16.038 -3.776 -4.884 0.044 +ATOM 37 CA ALA B 9 19.309 -6.528 -5.539 0.033 +ATOM 38 CB ALA B 9 18.873 -6.822 -4.997 0.268 +ATOM 39 CA ALA B 10 21.362 -6.789 -8.788 0.000 +ATOM 40 CB ALA B 10 21.518 -7.329 -9.232 0.128 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2626.47 ENERGY -2.86936E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 3.958 0.517 0.512 0.023 +ATOM 3 CA ALA A 2 5.673 -3.282 0.000 0.008 +ATOM 4 CB ALA A 2 6.268 -3.558 0.374 0.011 +ATOM 5 CA ALA A 3 2.499 -5.316 -0.129 0.003 +ATOM 6 CB ALA A 3 1.840 -5.009 0.020 0.008 +ATOM 7 CA ALA A 4 4.134 -7.485 -2.775 0.005 +ATOM 8 CB ALA A 4 4.366 -7.566 -3.483 0.013 +ATOM 9 CA ALA A 5 6.924 -8.098 -0.313 0.010 +ATOM 10 CB ALA A 5 7.480 -7.670 -0.242 0.007 +ATOM 11 CA ALA A 6 4.275 -8.853 2.299 0.013 +ATOM 12 CB ALA A 6 3.620 -8.440 2.368 0.018 +ATOM 13 CA ALA A 7 2.942 -11.590 0.042 0.016 +ATOM 14 CB ALA A 7 2.558 -11.499 -0.594 0.001 +ATOM 15 CA ALA A 8 6.549 -12.775 -0.639 0.004 +ATOM 16 CB ALA A 8 6.940 -12.426 -1.143 0.031 +ATOM 17 CA ALA A 9 7.246 -13.227 3.041 0.003 +ATOM 18 CB ALA A 9 7.088 -12.674 3.552 0.007 +ATOM 19 CA ALA A 10 5.023 -16.261 3.347 0.001 +ATOM 20 CB ALA A 10 4.304 -16.265 3.172 0.032 +TER +ATOM 21 CA ALA B 1 13.029 -15.758 -1.380 0.008 +ATOM 22 CB ALA B 1 13.530 -16.023 -1.908 0.045 +ATOM 23 CA ALA B 2 11.564 -12.894 -3.367 0.027 +ATOM 24 CB ALA B 2 11.024 -12.767 -2.875 0.035 +ATOM 25 CA ALA B 3 13.924 -10.403 -4.896 0.027 +ATOM 26 CB ALA B 3 14.660 -10.524 -4.872 0.085 +ATOM 27 CA ALA B 4 11.581 -9.806 -7.874 0.035 +ATOM 28 CB ALA B 4 11.275 -10.437 -8.056 0.036 +ATOM 29 CA ALA B 5 10.140 -7.075 -5.679 0.003 +ATOM 30 CB ALA B 5 9.695 -6.967 -5.208 0.062 +ATOM 31 CA ALA B 6 13.707 -6.173 -4.828 0.004 +ATOM 32 CB ALA B 6 13.620 -6.607 -4.236 0.074 +ATOM 33 CA ALA B 7 13.651 -5.659 -8.573 0.015 +ATOM 34 CB ALA B 7 12.963 -5.311 -8.727 0.229 +ATOM 35 CA ALA B 8 15.912 -2.624 -7.899 0.011 +ATOM 36 CB ALA B 8 15.252 -2.267 -7.802 0.114 +ATOM 37 CA ALA B 9 18.087 -4.676 -5.609 0.136 +ATOM 38 CB ALA B 9 17.833 -4.122 -5.244 0.148 +ATOM 39 CA ALA B 10 19.496 -6.778 -8.471 0.000 +ATOM 40 CB ALA B 10 19.341 -7.487 -8.655 0.212 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2636.47 ENERGY -2.45831E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 3.686 0.662 0.317 0.034 +ATOM 3 CA ALA A 2 5.387 -3.486 0.000 0.040 +ATOM 4 CB ALA A 2 5.722 -3.826 0.592 0.014 +ATOM 5 CA ALA A 3 2.080 -5.278 -0.785 0.017 +ATOM 6 CB ALA A 3 1.544 -4.777 -0.771 0.010 +ATOM 7 CA ALA A 4 3.881 -7.389 -3.407 0.013 +ATOM 8 CB ALA A 4 4.223 -7.097 -3.971 0.024 +ATOM 9 CA ALA A 5 6.736 -8.049 -0.961 0.017 +ATOM 10 CB ALA A 5 7.098 -7.411 -0.759 0.069 +ATOM 11 CA ALA A 6 4.295 -9.200 1.721 0.035 +ATOM 12 CB ALA A 6 3.771 -8.819 2.033 0.121 +ATOM 13 CA ALA A 7 2.362 -11.060 -1.042 0.037 +ATOM 14 CB ALA A 7 2.177 -10.653 -1.635 0.122 +ATOM 15 CA ALA A 8 5.615 -12.672 -2.098 0.011 +ATOM 16 CB ALA A 8 6.157 -12.263 -2.459 0.034 +ATOM 17 CA ALA A 9 6.408 -13.370 1.550 0.062 +ATOM 18 CB ALA A 9 6.409 -12.777 1.915 0.216 +ATOM 19 CA ALA A 10 4.635 -16.755 1.496 0.010 +ATOM 20 CB ALA A 10 4.005 -16.916 1.132 0.016 +TER +ATOM 21 CA ALA B 1 12.016 -15.661 -2.512 0.013 +ATOM 22 CB ALA B 1 12.751 -15.765 -2.239 0.035 +ATOM 23 CA ALA B 2 11.331 -13.069 -5.262 0.002 +ATOM 24 CB ALA B 2 10.659 -12.640 -5.306 0.113 +ATOM 25 CA ALA B 3 13.802 -10.595 -6.945 0.005 +ATOM 26 CB ALA B 3 14.424 -10.788 -7.038 0.001 +ATOM 27 CA ALA B 4 10.783 -8.922 -8.585 0.013 +ATOM 28 CB ALA B 4 10.425 -9.502 -8.499 0.067 +ATOM 29 CA ALA B 5 9.810 -6.879 -5.513 0.002 +ATOM 30 CB ALA B 5 9.900 -7.114 -4.849 0.026 +ATOM 31 CA ALA B 6 12.232 -4.016 -5.881 0.015 +ATOM 32 CB ALA B 6 12.856 -4.042 -5.566 0.101 +ATOM 33 CA ALA B 7 13.925 -5.251 -9.116 0.004 +ATOM 34 CB ALA B 7 13.659 -5.544 -9.744 0.021 +ATOM 35 CA ALA B 8 16.173 -2.191 -9.190 0.010 +ATOM 36 CB ALA B 8 15.699 -1.574 -9.238 0.050 +ATOM 37 CA ALA B 9 17.965 -3.496 -6.077 0.023 +ATOM 38 CB ALA B 9 17.958 -3.541 -5.330 0.028 +ATOM 39 CA ALA B 10 17.434 -7.048 -7.384 0.000 +ATOM 40 CB ALA B 10 17.367 -7.706 -7.677 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2646.47 ENERGY -2.13105E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.125 0.646 -0.036 0.115 +ATOM 3 CA ALA A 2 3.843 -3.763 0.000 0.041 +ATOM 4 CB ALA A 2 3.735 -4.254 0.581 0.032 +ATOM 5 CA ALA A 3 0.645 -3.752 -2.037 0.013 +ATOM 6 CB ALA A 3 0.026 -3.428 -1.752 0.030 +ATOM 7 CA ALA A 4 2.662 -3.206 -5.251 0.023 +ATOM 8 CB ALA A 4 3.246 -2.704 -5.379 0.011 +ATOM 9 CA ALA A 5 4.854 -6.157 -4.359 0.012 +ATOM 10 CB ALA A 5 5.251 -6.043 -3.773 0.044 +ATOM 11 CA ALA A 6 1.864 -8.187 -3.136 0.015 +ATOM 12 CB ALA A 6 1.283 -7.919 -2.796 0.064 +ATOM 13 CA ALA A 7 0.769 -8.952 -6.651 0.007 +ATOM 14 CB ALA A 7 0.386 -8.262 -6.635 0.025 +ATOM 15 CA ALA A 8 4.293 -9.868 -7.737 0.020 +ATOM 16 CB ALA A 8 4.835 -9.407 -7.835 0.111 +ATOM 17 CA ALA A 9 4.602 -11.940 -4.575 0.023 +ATOM 18 CB ALA A 9 4.515 -11.183 -4.564 0.039 +ATOM 19 CA ALA A 10 2.721 -14.750 -6.279 0.006 +ATOM 20 CB ALA A 10 2.027 -15.003 -6.574 0.057 +TER +ATOM 21 CA ALA B 1 11.078 -11.165 -9.666 0.005 +ATOM 22 CB ALA B 1 11.719 -11.123 -10.031 0.016 +ATOM 23 CA ALA B 2 9.511 -7.674 -9.332 0.036 +ATOM 24 CB ALA B 2 9.227 -7.457 -8.642 0.046 +ATOM 25 CA ALA B 3 11.786 -4.733 -10.293 0.068 +ATOM 26 CB ALA B 3 12.290 -5.053 -10.747 0.014 +ATOM 27 CA ALA B 4 8.818 -2.680 -11.472 0.039 +ATOM 28 CB ALA B 4 8.633 -3.173 -11.865 0.100 +ATOM 29 CA ALA B 5 7.157 -2.889 -8.102 0.029 +ATOM 30 CB ALA B 5 6.839 -3.151 -7.498 0.056 +ATOM 31 CA ALA B 6 9.222 0.087 -6.776 0.027 +ATOM 32 CB ALA B 6 9.570 0.127 -6.103 0.076 +ATOM 33 CA ALA B 7 12.182 -0.247 -9.112 0.024 +ATOM 34 CB ALA B 7 12.226 -0.302 -9.898 0.016 +ATOM 35 CA ALA B 8 14.119 2.714 -7.708 0.014 +ATOM 36 CB ALA B 8 13.965 3.087 -7.147 0.046 +ATOM 37 CA ALA B 9 16.209 0.273 -5.718 0.009 +ATOM 38 CB ALA B 9 16.327 0.160 -4.980 0.028 +ATOM 39 CA ALA B 10 16.097 -2.141 -8.684 0.000 +ATOM 40 CB ALA B 10 15.993 -2.236 -9.387 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2655.54 ENERGY -3.15224E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.093 0.583 0.377 0.084 +ATOM 3 CA ALA A 2 4.027 -3.763 0.000 0.031 +ATOM 4 CB ALA A 2 4.309 -4.129 0.575 0.003 +ATOM 5 CA ALA A 3 0.339 -3.862 -1.047 0.007 +ATOM 6 CB ALA A 3 -0.087 -3.699 -0.498 0.105 +ATOM 7 CA ALA A 4 1.296 -3.222 -4.667 0.013 +ATOM 8 CB ALA A 4 1.830 -2.730 -4.897 0.039 +ATOM 9 CA ALA A 5 4.200 -5.533 -4.188 0.005 +ATOM 10 CB ALA A 5 4.568 -5.700 -3.573 0.015 +ATOM 11 CA ALA A 6 1.504 -8.139 -3.527 0.019 +ATOM 12 CB ALA A 6 0.852 -8.275 -3.220 0.023 +ATOM 13 CA ALA A 7 0.677 -7.644 -7.175 0.019 +ATOM 14 CB ALA A 7 0.689 -6.981 -7.561 0.026 +ATOM 15 CA ALA A 8 4.314 -8.425 -7.892 0.004 +ATOM 16 CB ALA A 8 4.654 -7.806 -7.905 0.008 +ATOM 17 CA ALA A 9 3.989 -11.330 -5.577 0.009 +ATOM 18 CB ALA A 9 3.593 -11.203 -4.909 0.053 +ATOM 19 CA ALA A 10 2.588 -13.540 -8.340 0.025 +ATOM 20 CB ALA A 10 1.910 -13.467 -8.703 0.139 +TER +ATOM 21 CA ALA B 1 10.295 -10.186 -10.539 0.024 +ATOM 22 CB ALA B 1 10.914 -9.979 -10.839 0.034 +ATOM 23 CA ALA B 2 8.823 -6.641 -10.782 0.042 +ATOM 24 CB ALA B 2 8.178 -6.342 -10.491 0.150 +ATOM 25 CA ALA B 3 10.906 -3.491 -10.189 0.115 +ATOM 26 CB ALA B 3 11.584 -3.236 -10.163 0.029 +ATOM 27 CA ALA B 4 8.146 -1.063 -11.167 0.008 +ATOM 28 CB ALA B 4 7.399 -1.288 -11.214 0.114 +ATOM 29 CA ALA B 5 6.431 -1.275 -7.802 0.034 +ATOM 30 CB ALA B 5 6.144 -1.926 -7.777 0.008 +ATOM 31 CA ALA B 6 8.730 1.301 -6.194 0.036 +ATOM 32 CB ALA B 6 8.791 1.508 -5.498 0.056 +ATOM 33 CA ALA B 7 11.973 1.152 -8.140 0.031 +ATOM 34 CB ALA B 7 12.269 0.916 -8.752 0.095 +ATOM 35 CA ALA B 8 13.665 3.656 -5.904 0.057 +ATOM 36 CB ALA B 8 13.419 4.124 -5.419 0.039 +ATOM 37 CA ALA B 9 15.432 0.826 -4.117 0.021 +ATOM 38 CB ALA B 9 15.125 0.314 -3.672 0.134 +ATOM 39 CA ALA B 10 16.954 -0.430 -7.385 0.000 +ATOM 40 CB ALA B 10 16.674 -0.989 -7.711 0.022 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2663.99 ENERGY -2.69988E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.511 0.161 0.298 0.022 +ATOM 3 CA ALA A 2 3.906 -3.760 0.000 0.010 +ATOM 4 CB ALA A 2 3.776 -4.186 0.572 0.036 +ATOM 5 CA ALA A 3 0.425 -4.129 -1.450 0.002 +ATOM 6 CB ALA A 3 -0.097 -3.784 -1.826 0.057 +ATOM 7 CA ALA A 4 1.631 -3.297 -4.972 0.004 +ATOM 8 CB ALA A 4 1.782 -2.619 -5.236 0.030 +ATOM 9 CA ALA A 5 4.402 -5.867 -4.701 0.011 +ATOM 10 CB ALA A 5 4.935 -6.101 -4.205 0.018 +ATOM 11 CA ALA A 6 1.768 -8.561 -4.345 0.011 +ATOM 12 CB ALA A 6 1.199 -8.524 -3.906 0.022 +ATOM 13 CA ALA A 7 0.569 -7.950 -7.932 0.007 +ATOM 14 CB ALA A 7 -0.041 -7.624 -8.198 0.040 +ATOM 15 CA ALA A 8 4.155 -7.432 -9.116 0.031 +ATOM 16 CB ALA A 8 4.528 -6.840 -8.979 0.010 +ATOM 17 CA ALA A 9 4.858 -11.053 -7.905 0.007 +ATOM 18 CB ALA A 9 4.566 -11.596 -7.505 0.094 +ATOM 19 CA ALA A 10 2.945 -12.826 -10.714 0.016 +ATOM 20 CB ALA A 10 2.463 -12.550 -11.305 0.130 +TER +ATOM 21 CA ALA B 1 10.037 -9.198 -11.757 0.002 +ATOM 22 CB ALA B 1 10.498 -8.731 -12.053 0.034 +ATOM 23 CA ALA B 2 8.353 -5.785 -11.907 0.028 +ATOM 24 CB ALA B 2 7.619 -5.645 -11.819 0.038 +ATOM 25 CA ALA B 3 10.477 -2.752 -10.965 0.022 +ATOM 26 CB ALA B 3 11.153 -2.525 -11.200 0.023 +ATOM 27 CA ALA B 4 7.462 -0.549 -11.524 0.043 +ATOM 28 CB ALA B 4 7.145 -0.529 -12.170 0.159 +ATOM 29 CA ALA B 5 6.367 -0.862 -7.864 0.013 +ATOM 30 CB ALA B 5 6.115 -1.531 -7.660 0.162 +ATOM 31 CA ALA B 6 8.965 1.593 -6.701 0.067 +ATOM 32 CB ALA B 6 8.688 1.659 -5.970 0.131 +ATOM 33 CA ALA B 7 12.484 1.429 -8.025 0.010 +ATOM 34 CB ALA B 7 13.232 1.624 -8.267 0.056 +ATOM 35 CA ALA B 8 13.458 3.734 -5.203 0.021 +ATOM 36 CB ALA B 8 13.247 4.330 -4.706 0.052 +ATOM 37 CA ALA B 9 14.839 0.541 -3.556 0.087 +ATOM 38 CB ALA B 9 14.209 0.268 -3.928 0.068 +ATOM 39 CA ALA B 10 17.761 0.488 -5.903 0.000 +ATOM 40 CB ALA B 10 17.977 -0.022 -6.449 0.150 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2673.22 ENERGY -2.57202E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.232 0.145 0.533 0.091 +ATOM 3 CA ALA A 2 3.707 -3.846 0.000 0.024 +ATOM 4 CB ALA A 2 3.586 -4.295 0.559 0.083 +ATOM 5 CA ALA A 3 0.458 -3.902 -1.955 0.019 +ATOM 6 CB ALA A 3 0.065 -3.396 -1.557 0.055 +ATOM 7 CA ALA A 4 2.397 -2.715 -5.016 0.014 +ATOM 8 CB ALA A 4 2.421 -2.073 -5.319 0.006 +ATOM 9 CA ALA A 5 5.019 -5.380 -4.223 0.031 +ATOM 10 CB ALA A 5 5.485 -5.453 -3.642 0.065 +ATOM 11 CA ALA A 6 2.346 -7.964 -3.877 0.010 +ATOM 12 CB ALA A 6 1.784 -7.965 -3.440 0.023 +ATOM 13 CA ALA A 7 0.656 -6.736 -7.027 0.018 +ATOM 14 CB ALA A 7 0.543 -5.993 -7.214 0.048 +ATOM 15 CA ALA A 8 4.053 -6.069 -8.542 0.021 +ATOM 16 CB ALA A 8 4.381 -5.561 -8.197 0.009 +ATOM 17 CA ALA A 9 5.093 -9.669 -8.048 0.004 +ATOM 18 CB ALA A 9 4.472 -9.671 -7.634 0.010 +ATOM 19 CA ALA A 10 3.846 -10.348 -11.565 0.010 +ATOM 20 CB ALA A 10 3.767 -10.326 -12.304 0.033 +TER +ATOM 21 CA ALA B 1 9.822 -7.548 -12.325 0.019 +ATOM 22 CB ALA B 1 10.371 -7.097 -12.532 0.014 +ATOM 23 CA ALA B 2 8.581 -4.120 -11.420 0.022 +ATOM 24 CB ALA B 2 8.052 -4.159 -10.900 0.001 +ATOM 25 CA ALA B 3 10.428 -0.827 -10.845 0.027 +ATOM 26 CB ALA B 3 10.746 -0.419 -11.364 0.038 +ATOM 27 CA ALA B 4 7.292 1.217 -10.910 0.040 +ATOM 28 CB ALA B 4 7.086 1.129 -11.667 0.021 +ATOM 29 CA ALA B 5 6.140 -0.146 -7.623 0.017 +ATOM 30 CB ALA B 5 6.233 -0.461 -6.932 0.054 +ATOM 31 CA ALA B 6 8.706 2.049 -5.843 0.045 +ATOM 32 CB ALA B 6 9.077 2.358 -5.290 0.074 +ATOM 33 CA ALA B 7 12.231 2.641 -7.230 0.024 +ATOM 34 CB ALA B 7 12.412 2.747 -7.980 0.106 +ATOM 35 CA ALA B 8 13.569 4.164 -3.967 0.053 +ATOM 36 CB ALA B 8 13.219 4.000 -3.330 0.019 +ATOM 37 CA ALA B 9 14.852 0.666 -3.102 0.000 +ATOM 38 CB ALA B 9 15.423 0.206 -3.450 0.018 +ATOM 39 CA ALA B 10 18.083 2.118 -1.612 0.000 +ATOM 40 CB ALA B 10 18.752 2.276 -1.908 0.217 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2682.45 ENERGY -2.51519E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.119 0.549 0.380 0.035 +ATOM 3 CA ALA A 2 4.113 -3.796 0.000 0.007 +ATOM 4 CB ALA A 2 4.074 -3.972 0.721 0.068 +ATOM 5 CA ALA A 3 1.249 -4.111 -2.493 0.003 +ATOM 6 CB ALA A 3 0.597 -4.159 -2.101 0.096 +ATOM 7 CA ALA A 4 3.137 -2.078 -5.071 0.002 +ATOM 8 CB ALA A 4 3.325 -1.409 -4.970 0.071 +ATOM 9 CA ALA A 5 6.055 -4.486 -4.891 0.018 +ATOM 10 CB ALA A 5 6.456 -4.533 -4.281 0.021 +ATOM 11 CA ALA A 6 3.697 -7.398 -4.424 0.022 +ATOM 12 CB ALA A 6 3.503 -7.797 -3.822 0.035 +ATOM 13 CA ALA A 7 1.741 -6.243 -7.437 0.025 +ATOM 14 CB ALA A 7 1.250 -5.877 -7.093 0.054 +ATOM 15 CA ALA A 8 4.959 -5.759 -9.515 0.012 +ATOM 16 CB ALA A 8 5.390 -5.136 -9.579 0.010 +ATOM 17 CA ALA A 9 6.179 -9.355 -9.212 0.021 +ATOM 18 CB ALA A 9 5.691 -9.739 -8.868 0.002 +ATOM 19 CA ALA A 10 4.320 -10.335 -12.315 0.032 +ATOM 20 CB ALA A 10 3.750 -9.810 -12.296 0.015 +TER +ATOM 21 CA ALA B 1 10.654 -6.508 -13.579 0.026 +ATOM 22 CB ALA B 1 11.435 -6.534 -13.749 0.037 +ATOM 23 CA ALA B 2 9.060 -3.085 -13.198 0.015 +ATOM 24 CB ALA B 2 8.427 -3.231 -12.825 0.037 +ATOM 25 CA ALA B 3 11.015 -0.382 -11.403 0.009 +ATOM 26 CB ALA B 3 11.508 -0.053 -11.866 0.081 +ATOM 27 CA ALA B 4 8.148 2.006 -11.125 0.027 +ATOM 28 CB ALA B 4 7.640 2.370 -11.592 0.072 +ATOM 29 CA ALA B 5 6.702 0.099 -8.187 0.006 +ATOM 30 CB ALA B 5 6.440 -0.468 -7.802 0.100 +ATOM 31 CA ALA B 6 9.172 1.943 -6.075 0.033 +ATOM 32 CB ALA B 6 9.226 1.762 -5.340 0.032 +ATOM 33 CA ALA B 7 12.448 2.175 -7.911 0.070 +ATOM 34 CB ALA B 7 12.749 2.320 -8.538 0.013 +ATOM 35 CA ALA B 8 14.124 3.488 -4.685 0.023 +ATOM 36 CB ALA B 8 14.006 4.028 -4.135 0.133 +ATOM 37 CA ALA B 9 16.326 1.074 -2.783 0.109 +ATOM 38 CB ALA B 9 16.864 0.671 -2.558 0.094 +ATOM 39 CA ALA B 10 18.714 2.745 -0.339 0.000 +ATOM 40 CB ALA B 10 18.692 3.481 -0.525 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2692.22 ENERGY -2.11554E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 3.975 0.642 0.206 0.028 +ATOM 3 CA ALA A 2 3.671 -3.777 0.000 0.002 +ATOM 4 CB ALA A 2 3.865 -4.277 0.596 0.028 +ATOM 5 CA ALA A 3 0.580 -3.614 -2.158 0.026 +ATOM 6 CB ALA A 3 0.049 -3.460 -2.652 0.052 +ATOM 7 CA ALA A 4 2.297 -1.164 -4.466 0.017 +ATOM 8 CB ALA A 4 2.501 -0.594 -4.082 0.053 +ATOM 9 CA ALA A 5 5.348 -3.398 -4.429 0.007 +ATOM 10 CB ALA A 5 5.640 -3.741 -3.830 0.025 +ATOM 11 CA ALA A 6 3.188 -6.245 -5.533 0.000 +ATOM 12 CB ALA A 6 2.592 -6.571 -5.199 0.083 +ATOM 13 CA ALA A 7 1.677 -4.031 -8.229 0.020 +ATOM 14 CB ALA A 7 1.424 -3.334 -8.181 0.018 +ATOM 15 CA ALA A 8 5.065 -3.271 -9.689 0.033 +ATOM 16 CB ALA A 8 5.630 -3.273 -9.261 0.062 +ATOM 17 CA ALA A 9 5.757 -7.037 -9.803 0.037 +ATOM 18 CB ALA A 9 5.646 -7.673 -9.385 0.029 +ATOM 19 CA ALA A 10 3.440 -7.772 -12.716 0.010 +ATOM 20 CB ALA A 10 2.742 -7.703 -12.558 0.045 +TER +ATOM 21 CA ALA B 1 10.458 -2.209 -14.663 0.004 +ATOM 22 CB ALA B 1 11.135 -1.895 -14.969 0.062 +ATOM 23 CA ALA B 2 7.754 -0.469 -12.648 0.007 +ATOM 24 CB ALA B 2 7.150 -0.442 -12.145 0.017 +ATOM 25 CA ALA B 3 10.320 2.201 -11.429 0.015 +ATOM 26 CB ALA B 3 10.957 2.400 -11.698 0.017 +ATOM 27 CA ALA B 4 7.405 4.538 -10.740 0.006 +ATOM 28 CB ALA B 4 6.904 5.008 -10.784 0.035 +ATOM 29 CA ALA B 5 6.235 2.366 -7.827 0.016 +ATOM 30 CB ALA B 5 6.164 1.654 -8.073 0.064 +ATOM 31 CA ALA B 6 8.734 2.836 -4.990 0.025 +ATOM 32 CB ALA B 6 8.346 2.385 -4.442 0.160 +ATOM 33 CA ALA B 7 12.297 1.642 -5.671 0.025 +ATOM 34 CB ALA B 7 12.403 1.846 -6.370 0.196 +ATOM 35 CA ALA B 8 14.045 4.401 -3.849 0.010 +ATOM 36 CB ALA B 8 13.641 4.922 -3.651 0.089 +ATOM 37 CA ALA B 9 15.433 2.218 -0.959 0.027 +ATOM 38 CB ALA B 9 15.670 1.653 -0.625 0.083 +ATOM 39 CA ALA B 10 17.852 3.594 1.610 0.000 +ATOM 40 CB ALA B 10 17.702 4.010 2.156 0.057 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2701.81 ENERGY -2.58807E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 3.738 -0.099 0.750 0.216 +ATOM 3 CA ALA A 2 3.766 -3.812 0.000 0.009 +ATOM 4 CB ALA A 2 3.966 -4.264 0.549 0.079 +ATOM 5 CA ALA A 3 0.796 -3.958 -2.326 0.011 +ATOM 6 CB ALA A 3 0.181 -3.559 -2.221 0.116 +ATOM 7 CA ALA A 4 3.102 -2.907 -5.180 0.018 +ATOM 8 CB ALA A 4 3.092 -2.324 -5.619 0.026 +ATOM 9 CA ALA A 5 5.513 -5.523 -3.941 0.003 +ATOM 10 CB ALA A 5 5.862 -5.775 -3.363 0.019 +ATOM 11 CA ALA A 6 2.789 -8.122 -3.954 0.029 +ATOM 12 CB ALA A 6 2.166 -8.035 -3.604 0.039 +ATOM 13 CA ALA A 7 1.844 -7.036 -7.439 0.007 +ATOM 14 CB ALA A 7 1.423 -6.757 -8.003 0.063 +ATOM 15 CA ALA A 8 5.500 -6.714 -8.512 0.008 +ATOM 16 CB ALA A 8 5.896 -6.164 -8.281 0.040 +ATOM 17 CA ALA A 9 6.136 -10.346 -7.462 0.005 +ATOM 18 CB ALA A 9 5.949 -9.909 -6.911 0.002 +ATOM 19 CA ALA A 10 3.528 -11.629 -9.943 0.020 +ATOM 20 CB ALA A 10 2.802 -11.482 -9.918 0.047 +TER +ATOM 21 CA ALA B 1 9.951 -6.522 -15.220 0.018 +ATOM 22 CB ALA B 1 10.087 -6.296 -15.881 0.029 +ATOM 23 CA ALA B 2 7.594 -3.851 -13.864 0.010 +ATOM 24 CB ALA B 2 7.224 -4.073 -13.235 0.064 +ATOM 25 CA ALA B 3 10.357 -1.362 -12.814 0.019 +ATOM 26 CB ALA B 3 11.006 -1.107 -12.859 0.024 +ATOM 27 CA ALA B 4 7.431 1.125 -12.661 0.006 +ATOM 28 CB ALA B 4 6.862 1.149 -13.066 0.014 +ATOM 29 CA ALA B 5 6.399 -0.338 -9.354 0.026 +ATOM 30 CB ALA B 5 6.483 -1.053 -9.146 0.025 +ATOM 31 CA ALA B 6 9.483 0.594 -7.432 0.015 +ATOM 32 CB ALA B 6 9.676 1.204 -7.040 0.051 +ATOM 33 CA ALA B 7 12.064 -1.154 -5.347 0.036 +ATOM 34 CB ALA B 7 11.804 -1.927 -5.491 0.031 +ATOM 35 CA ALA B 8 14.472 1.780 -5.553 0.051 +ATOM 36 CB ALA B 8 14.315 2.169 -6.172 0.168 +ATOM 37 CA ALA B 9 14.361 3.132 -2.008 0.005 +ATOM 38 CB ALA B 9 13.582 3.233 -1.829 0.110 +ATOM 39 CA ALA B 10 17.866 2.797 -0.538 0.000 +ATOM 40 CB ALA B 10 17.902 3.232 0.108 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2711.81 ENERGY -2.22421E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.271 -0.154 0.525 0.002 +ATOM 3 CA ALA A 2 4.082 -3.790 0.000 0.038 +ATOM 4 CB ALA A 2 3.619 -4.332 0.326 0.050 +ATOM 5 CA ALA A 3 1.271 -4.200 -2.572 0.045 +ATOM 6 CB ALA A 3 0.978 -3.550 -2.488 0.010 +ATOM 7 CA ALA A 4 3.780 -4.475 -5.338 0.005 +ATOM 8 CB ALA A 4 4.083 -3.895 -5.694 0.039 +ATOM 9 CA ALA A 5 6.033 -6.230 -2.802 0.047 +ATOM 10 CB ALA A 5 6.203 -5.884 -2.196 0.025 +ATOM 11 CA ALA A 6 3.455 -8.952 -2.191 0.024 +ATOM 12 CB ALA A 6 2.823 -8.830 -1.762 0.105 +ATOM 13 CA ALA A 7 2.093 -8.583 -5.703 0.006 +ATOM 14 CB ALA A 7 1.621 -8.217 -6.098 0.059 +ATOM 15 CA ALA A 8 5.512 -9.521 -7.172 0.015 +ATOM 16 CB ALA A 8 6.227 -9.539 -7.393 0.059 +ATOM 17 CA ALA A 9 6.075 -11.922 -4.238 0.016 +ATOM 18 CB ALA A 9 5.688 -11.698 -3.669 0.070 +ATOM 19 CA ALA A 10 3.974 -14.588 -5.894 0.028 +ATOM 20 CB ALA A 10 3.250 -14.571 -6.059 0.036 +TER +ATOM 21 CA ALA B 1 9.302 -11.197 -13.843 0.002 +ATOM 22 CB ALA B 1 9.397 -11.214 -14.625 0.025 +ATOM 23 CA ALA B 2 7.771 -8.014 -12.509 0.005 +ATOM 24 CB ALA B 2 7.574 -7.890 -11.763 0.056 +ATOM 25 CA ALA B 3 10.008 -5.211 -13.819 0.009 +ATOM 26 CB ALA B 3 10.434 -4.951 -14.344 0.062 +ATOM 27 CA ALA B 4 7.184 -2.803 -13.372 0.020 +ATOM 28 CB ALA B 4 6.664 -2.667 -13.793 0.021 +ATOM 29 CA ALA B 5 7.348 -3.290 -9.514 0.007 +ATOM 30 CB ALA B 5 7.291 -3.884 -9.048 0.035 +ATOM 31 CA ALA B 6 10.453 -1.282 -8.934 0.014 +ATOM 32 CB ALA B 6 10.767 -0.779 -8.523 0.123 +ATOM 33 CA ALA B 7 10.919 -2.812 -5.457 0.036 +ATOM 34 CB ALA B 7 10.575 -3.465 -5.195 0.247 +ATOM 35 CA ALA B 8 14.139 -0.805 -4.798 0.035 +ATOM 36 CB ALA B 8 14.575 -0.857 -5.246 0.014 +ATOM 37 CA ALA B 9 14.519 2.978 -4.516 0.034 +ATOM 38 CB ALA B 9 13.873 2.951 -4.175 0.047 +ATOM 39 CA ALA B 10 17.681 2.492 -2.384 0.000 +ATOM 40 CB ALA B 10 17.642 2.770 -1.672 0.128 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2720.97 ENERGY -3.04802E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.192 0.100 0.650 0.174 +ATOM 3 CA ALA A 2 4.034 -3.780 0.000 0.008 +ATOM 4 CB ALA A 2 3.765 -4.321 0.575 0.011 +ATOM 5 CA ALA A 3 1.428 -3.924 -2.789 0.035 +ATOM 6 CB ALA A 3 0.893 -3.449 -2.870 0.072 +ATOM 7 CA ALA A 4 4.104 -3.173 -5.378 0.022 +ATOM 8 CB ALA A 4 4.094 -2.443 -5.277 0.010 +ATOM 9 CA ALA A 5 6.327 -5.916 -4.087 0.019 +ATOM 10 CB ALA A 5 6.813 -6.009 -3.563 0.032 +ATOM 11 CA ALA A 6 3.309 -8.136 -3.767 0.010 +ATOM 12 CB ALA A 6 2.751 -8.549 -3.459 0.052 +ATOM 13 CA ALA A 7 2.542 -7.535 -7.431 0.005 +ATOM 14 CB ALA A 7 1.990 -7.104 -7.665 0.019 +ATOM 15 CA ALA A 8 6.132 -8.354 -8.142 0.004 +ATOM 16 CB ALA A 8 6.521 -7.696 -8.136 0.165 +ATOM 17 CA ALA A 9 5.868 -11.325 -5.825 0.013 +ATOM 18 CB ALA A 9 5.565 -11.832 -5.360 0.023 +ATOM 19 CA ALA A 10 3.614 -13.190 -8.305 0.015 +ATOM 20 CB ALA A 10 2.875 -12.980 -8.476 0.023 +TER +ATOM 21 CA ALA B 1 8.935 -8.249 -15.593 0.007 +ATOM 22 CB ALA B 1 8.720 -8.150 -16.291 0.068 +ATOM 23 CA ALA B 2 7.946 -5.249 -13.536 0.015 +ATOM 24 CB ALA B 2 7.779 -5.308 -12.819 0.031 +ATOM 25 CA ALA B 3 9.466 -1.875 -14.359 0.016 +ATOM 26 CB ALA B 3 9.854 -1.671 -14.973 0.076 +ATOM 27 CA ALA B 4 6.764 -0.038 -12.383 0.017 +ATOM 28 CB ALA B 4 6.152 0.287 -12.223 0.038 +ATOM 29 CA ALA B 5 7.426 -2.258 -9.340 0.015 +ATOM 30 CB ALA B 5 7.588 -2.847 -9.009 0.052 +ATOM 31 CA ALA B 6 10.768 -0.608 -8.875 0.044 +ATOM 32 CB ALA B 6 11.086 -0.461 -9.530 0.033 +ATOM 33 CA ALA B 7 9.955 0.403 -5.295 0.057 +ATOM 34 CB ALA B 7 9.360 0.385 -4.935 0.080 +ATOM 35 CA ALA B 8 13.124 -0.875 -3.668 0.088 +ATOM 36 CB ALA B 8 13.585 -1.372 -4.012 0.041 +ATOM 37 CA ALA B 9 13.949 2.377 -1.729 0.031 +ATOM 38 CB ALA B 9 13.498 2.658 -1.269 0.059 +ATOM 39 CA ALA B 10 17.666 2.601 -2.775 0.000 +ATOM 40 CB ALA B 10 17.974 2.792 -2.137 0.104 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2730.59 ENERGY -2.96398E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.295 0.170 0.515 0.017 +ATOM 3 CA ALA A 2 4.023 -3.804 0.000 0.003 +ATOM 4 CB ALA A 2 3.867 -4.347 0.428 0.056 +ATOM 5 CA ALA A 3 1.499 -3.801 -2.803 0.006 +ATOM 6 CB ALA A 3 0.827 -3.473 -2.845 0.025 +ATOM 7 CA ALA A 4 4.174 -2.723 -5.294 0.014 +ATOM 8 CB ALA A 4 4.656 -2.393 -5.778 0.096 +ATOM 9 CA ALA A 5 6.214 -5.796 -4.447 0.031 +ATOM 10 CB ALA A 5 6.458 -6.114 -3.824 0.041 +ATOM 11 CA ALA A 6 3.208 -7.833 -5.483 0.030 +ATOM 12 CB ALA A 6 2.877 -7.923 -4.863 0.065 +ATOM 13 CA ALA A 7 2.836 -5.896 -8.693 0.075 +ATOM 14 CB ALA A 7 2.792 -5.148 -8.749 0.095 +ATOM 15 CA ALA A 8 6.425 -6.669 -9.518 0.043 +ATOM 16 CB ALA A 8 6.477 -5.982 -9.095 0.013 +ATOM 17 CA ALA A 9 5.786 -10.218 -8.448 0.064 +ATOM 18 CB ALA A 9 5.735 -10.339 -7.736 0.027 +ATOM 19 CA ALA A 10 2.762 -10.639 -10.701 0.025 +ATOM 20 CB ALA A 10 2.123 -10.198 -10.620 0.014 +TER +ATOM 21 CA ALA B 1 8.517 -4.544 -16.431 0.014 +ATOM 22 CB ALA B 1 8.464 -4.319 -17.144 0.006 +ATOM 23 CA ALA B 2 7.397 -1.850 -13.978 0.004 +ATOM 24 CB ALA B 2 7.037 -2.260 -13.428 0.093 +ATOM 25 CA ALA B 3 9.127 1.286 -12.841 0.010 +ATOM 26 CB ALA B 3 9.224 1.858 -13.246 0.007 +ATOM 27 CA ALA B 4 6.410 1.939 -10.327 0.002 +ATOM 28 CB ALA B 4 5.617 2.065 -10.455 0.099 +ATOM 29 CA ALA B 5 7.441 -1.339 -8.800 0.006 +ATOM 30 CB ALA B 5 8.028 -1.667 -9.083 0.058 +ATOM 31 CA ALA B 6 10.706 0.214 -7.545 0.001 +ATOM 32 CB ALA B 6 11.213 0.667 -7.900 0.022 +ATOM 33 CA ALA B 7 9.012 2.529 -5.051 0.008 +ATOM 34 CB ALA B 7 8.406 2.891 -4.842 0.239 +ATOM 35 CA ALA B 8 11.148 0.897 -2.338 0.019 +ATOM 36 CB ALA B 8 11.065 0.155 -2.434 0.066 +ATOM 37 CA ALA B 9 14.122 1.412 -0.049 0.041 +ATOM 38 CB ALA B 9 13.857 0.738 0.259 0.018 +ATOM 39 CA ALA B 10 17.030 0.989 -2.437 0.000 +ATOM 40 CB ALA B 10 17.038 0.347 -2.844 0.013 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2740.59 ENERGY -2.52817E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.470 0.087 0.245 0.030 +ATOM 3 CA ALA A 2 3.997 -3.790 0.000 0.007 +ATOM 4 CB ALA A 2 3.916 -4.317 0.567 0.019 +ATOM 5 CA ALA A 3 1.449 -4.128 -2.816 0.008 +ATOM 6 CB ALA A 3 1.189 -3.519 -3.180 0.090 +ATOM 7 CA ALA A 4 4.231 -5.096 -5.246 0.005 +ATOM 8 CB ALA A 4 4.772 -4.708 -5.353 0.130 +ATOM 9 CA ALA A 5 5.767 -7.281 -2.608 0.009 +ATOM 10 CB ALA A 5 6.074 -7.248 -1.876 0.022 +ATOM 11 CA ALA A 6 2.477 -9.076 -2.210 0.014 +ATOM 12 CB ALA A 6 1.803 -9.185 -2.318 0.039 +ATOM 13 CA ALA A 7 2.218 -9.532 -5.974 0.015 +ATOM 14 CB ALA A 7 2.473 -8.814 -6.083 0.116 +ATOM 15 CA ALA A 8 5.627 -11.240 -5.921 0.013 +ATOM 16 CB ALA A 8 5.701 -10.736 -5.437 0.101 +ATOM 17 CA ALA A 9 4.346 -13.518 -3.172 0.018 +ATOM 18 CB ALA A 9 4.534 -13.439 -2.500 0.054 +ATOM 19 CA ALA A 10 1.108 -14.201 -5.043 0.005 +ATOM 20 CB ALA A 10 0.681 -13.672 -4.881 0.017 +TER +ATOM 21 CA ALA B 1 7.660 -12.289 -14.276 0.009 +ATOM 22 CB ALA B 1 7.835 -12.302 -14.992 0.059 +ATOM 23 CA ALA B 2 6.765 -8.674 -13.293 0.001 +ATOM 24 CB ALA B 2 6.113 -8.668 -12.956 0.006 +ATOM 25 CA ALA B 3 8.951 -5.542 -13.571 0.021 +ATOM 26 CB ALA B 3 9.110 -4.947 -14.012 0.029 +ATOM 27 CA ALA B 4 6.140 -3.308 -12.167 0.047 +ATOM 28 CB ALA B 4 5.505 -3.158 -12.559 0.029 +ATOM 29 CA ALA B 5 6.985 -4.372 -8.632 0.013 +ATOM 30 CB ALA B 5 7.357 -5.043 -8.794 0.067 +ATOM 31 CA ALA B 6 9.998 -2.060 -8.469 0.031 +ATOM 32 CB ALA B 6 10.291 -1.655 -8.991 0.040 +ATOM 33 CA ALA B 7 7.990 0.068 -6.061 0.015 +ATOM 34 CB ALA B 7 7.565 -0.175 -5.498 0.150 +ATOM 35 CA ALA B 8 10.269 -0.955 -3.159 0.003 +ATOM 36 CB ALA B 8 10.800 -1.448 -2.955 0.054 +ATOM 37 CA ALA B 9 12.676 1.966 -3.210 0.022 +ATOM 38 CB ALA B 9 12.521 2.467 -2.666 0.100 +ATOM 39 CA ALA B 10 16.309 0.659 -3.242 0.000 +ATOM 40 CB ALA B 10 16.113 0.019 -3.103 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2750.59 ENERGY -2.67667E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.332 0.358 0.364 0.026 +ATOM 3 CA ALA A 2 4.038 -3.784 0.000 0.002 +ATOM 4 CB ALA A 2 3.859 -4.455 0.209 0.017 +ATOM 5 CA ALA A 3 1.504 -4.094 -2.850 0.019 +ATOM 6 CB ALA A 3 1.172 -3.603 -3.313 0.095 +ATOM 7 CA ALA A 4 4.268 -5.417 -5.061 0.026 +ATOM 8 CB ALA A 4 4.751 -5.307 -5.612 0.024 +ATOM 9 CA ALA A 5 5.345 -7.638 -2.250 0.018 +ATOM 10 CB ALA A 5 5.616 -7.795 -1.591 0.100 +ATOM 11 CA ALA A 6 1.776 -8.812 -1.750 0.041 +ATOM 12 CB ALA A 6 1.456 -8.138 -1.814 0.006 +ATOM 13 CA ALA A 7 1.532 -8.994 -5.479 0.044 +ATOM 14 CB ALA A 7 1.640 -8.382 -5.930 0.022 +ATOM 15 CA ALA A 8 4.289 -11.570 -5.471 0.014 +ATOM 16 CB ALA A 8 4.975 -11.266 -5.376 0.007 +ATOM 17 CA ALA A 9 2.619 -13.611 -2.697 0.041 +ATOM 18 CB ALA A 9 2.763 -13.216 -2.106 0.016 +ATOM 19 CA ALA A 10 0.253 -15.086 -5.230 0.047 +ATOM 20 CB ALA A 10 -0.296 -14.555 -5.175 0.083 +TER +ATOM 21 CA ALA B 1 6.586 -12.488 -13.983 0.057 +ATOM 22 CB ALA B 1 5.999 -12.594 -14.479 0.069 +ATOM 23 CA ALA B 2 6.306 -9.028 -12.544 0.017 +ATOM 24 CB ALA B 2 6.474 -8.746 -11.906 0.050 +ATOM 25 CA ALA B 3 8.695 -6.630 -14.287 0.034 +ATOM 26 CB ALA B 3 9.238 -6.663 -14.739 0.169 +ATOM 27 CA ALA B 4 6.563 -3.607 -13.383 0.020 +ATOM 28 CB ALA B 4 6.120 -3.173 -13.787 0.013 +ATOM 29 CA ALA B 5 7.134 -4.314 -9.671 0.013 +ATOM 30 CB ALA B 5 7.602 -4.768 -9.375 0.028 +ATOM 31 CA ALA B 6 8.956 -0.988 -9.257 0.071 +ATOM 32 CB ALA B 6 9.331 -0.589 -9.754 0.013 +ATOM 33 CA ALA B 7 6.696 -0.597 -6.229 0.042 +ATOM 34 CB ALA B 7 6.044 -1.044 -6.112 0.020 +ATOM 35 CA ALA B 8 9.660 -1.458 -3.956 0.020 +ATOM 36 CB ALA B 8 10.022 -2.123 -3.788 0.058 +ATOM 37 CA ALA B 9 11.832 1.725 -3.738 0.013 +ATOM 38 CB ALA B 9 11.684 2.267 -3.270 0.028 +ATOM 39 CA ALA B 10 15.053 3.633 -4.218 0.000 +ATOM 40 CB ALA B 10 15.270 3.249 -4.709 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2759.31 ENERGY -3.19740E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.348 0.396 0.314 0.012 +ATOM 3 CA ALA A 2 3.900 -3.770 0.000 0.006 +ATOM 4 CB ALA A 2 3.781 -4.262 0.533 0.032 +ATOM 5 CA ALA A 3 1.367 -3.841 -2.751 0.015 +ATOM 6 CB ALA A 3 1.367 -3.278 -3.275 0.017 +ATOM 7 CA ALA A 4 3.803 -5.708 -5.007 0.011 +ATOM 8 CB ALA A 4 4.365 -5.282 -5.058 0.006 +ATOM 9 CA ALA A 5 4.189 -8.405 -2.399 0.003 +ATOM 10 CB ALA A 5 4.768 -8.607 -1.994 0.107 +ATOM 11 CA ALA A 6 0.461 -8.770 -2.103 0.005 +ATOM 12 CB ALA A 6 0.023 -8.298 -1.658 0.011 +ATOM 13 CA ALA A 7 0.122 -8.923 -5.868 0.012 +ATOM 14 CB ALA A 7 -0.040 -8.277 -6.187 0.090 +ATOM 15 CA ALA A 8 3.062 -11.285 -6.012 0.048 +ATOM 16 CB ALA A 8 3.709 -10.971 -6.110 0.018 +ATOM 17 CA ALA A 9 1.331 -13.388 -3.412 0.023 +ATOM 18 CB ALA A 9 1.125 -12.951 -2.851 0.135 +ATOM 19 CA ALA A 10 -0.639 -15.192 -6.137 0.039 +ATOM 20 CB ALA A 10 -1.261 -15.186 -6.449 0.045 +TER +ATOM 21 CA ALA B 1 4.999 -11.933 -12.494 0.056 +ATOM 22 CB ALA B 1 4.985 -12.537 -12.896 0.095 +ATOM 23 CA ALA B 2 5.570 -8.229 -12.796 0.014 +ATOM 24 CB ALA B 2 5.668 -7.687 -12.232 0.015 +ATOM 25 CA ALA B 3 8.232 -6.570 -14.879 0.099 +ATOM 26 CB ALA B 3 8.483 -6.991 -15.417 0.032 +ATOM 27 CA ALA B 4 6.679 -3.097 -14.052 0.105 +ATOM 28 CB ALA B 4 6.073 -2.884 -14.517 0.231 +ATOM 29 CA ALA B 5 7.443 -3.634 -10.362 0.023 +ATOM 30 CB ALA B 5 8.045 -3.927 -10.096 0.132 +ATOM 31 CA ALA B 6 7.704 0.135 -9.964 0.010 +ATOM 32 CB ALA B 6 7.660 0.841 -10.263 0.031 +ATOM 33 CA ALA B 7 6.220 -0.255 -6.466 0.024 +ATOM 34 CB ALA B 7 5.769 -0.777 -6.185 0.127 +ATOM 35 CA ALA B 8 9.646 -0.804 -4.893 0.032 +ATOM 36 CB ALA B 8 10.122 -1.105 -5.423 0.068 +ATOM 37 CA ALA B 9 9.710 2.754 -3.381 0.037 +ATOM 38 CB ALA B 9 9.465 2.884 -2.658 0.025 +ATOM 39 CA ALA B 10 12.932 3.584 -5.330 0.000 +ATOM 40 CB ALA B 10 12.705 3.101 -5.838 0.111 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2769.31 ENERGY -1.52714E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.347 0.464 0.213 0.057 +ATOM 3 CA ALA A 2 3.980 -3.779 0.000 0.005 +ATOM 4 CB ALA A 2 4.140 -4.204 0.657 0.014 +ATOM 5 CA ALA A 3 1.003 -3.958 -2.334 0.009 +ATOM 6 CB ALA A 3 0.839 -3.345 -2.670 0.022 +ATOM 7 CA ALA A 4 2.907 -6.372 -4.573 0.012 +ATOM 8 CB ALA A 4 3.553 -6.232 -4.966 0.022 +ATOM 9 CA ALA A 5 3.505 -8.558 -1.559 0.022 +ATOM 10 CB ALA A 5 3.880 -8.564 -0.962 0.060 +ATOM 11 CA ALA A 6 -0.200 -9.142 -1.495 0.019 +ATOM 12 CB ALA A 6 -0.765 -8.704 -1.270 0.009 +ATOM 13 CA ALA A 7 -0.249 -9.276 -5.264 0.006 +ATOM 14 CB ALA A 7 -0.459 -8.913 -5.841 0.023 +ATOM 15 CA ALA A 8 2.328 -12.028 -4.859 0.009 +ATOM 16 CB ALA A 8 2.796 -11.449 -4.690 0.037 +ATOM 17 CA ALA A 9 0.048 -13.899 -2.459 0.012 +ATOM 18 CB ALA A 9 -0.527 -13.536 -2.091 0.119 +ATOM 19 CA ALA A 10 -1.794 -15.659 -5.252 0.013 +ATOM 20 CB ALA A 10 -2.506 -15.682 -5.337 0.104 +TER +ATOM 21 CA ALA B 1 4.850 -13.088 -9.704 0.024 +ATOM 22 CB ALA B 1 4.702 -13.744 -9.668 0.030 +ATOM 23 CA ALA B 2 4.886 -10.017 -11.928 0.038 +ATOM 24 CB ALA B 2 5.037 -9.411 -11.579 0.011 +ATOM 25 CA ALA B 3 7.818 -8.877 -14.017 0.044 +ATOM 26 CB ALA B 3 7.360 -9.182 -14.376 0.050 +ATOM 27 CA ALA B 4 6.573 -5.390 -14.576 0.013 +ATOM 28 CB ALA B 4 5.902 -5.586 -14.504 0.034 +ATOM 29 CA ALA B 5 7.731 -3.773 -11.339 0.037 +ATOM 30 CB ALA B 5 8.334 -4.247 -11.279 0.024 +ATOM 31 CA ALA B 6 6.792 -0.127 -10.667 0.034 +ATOM 32 CB ALA B 6 6.533 0.530 -10.381 0.015 +ATOM 33 CA ALA B 7 5.038 -1.025 -7.372 0.038 +ATOM 34 CB ALA B 7 4.466 -1.539 -7.292 0.015 +ATOM 35 CA ALA B 8 8.386 -1.087 -5.531 0.013 +ATOM 36 CB ALA B 8 8.326 -1.597 -6.081 0.050 +ATOM 37 CA ALA B 9 9.311 2.365 -4.288 0.035 +ATOM 38 CB ALA B 9 9.316 2.072 -3.648 0.075 +ATOM 39 CA ALA B 10 10.512 4.490 -7.156 0.000 +ATOM 40 CB ALA B 10 10.281 4.062 -7.701 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2779.31 ENERGY -2.52180E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.306 0.489 0.302 0.036 +ATOM 3 CA ALA A 2 3.906 -3.816 0.000 0.016 +ATOM 4 CB ALA A 2 3.649 -4.418 0.425 0.045 +ATOM 5 CA ALA A 3 1.041 -3.939 -2.519 0.011 +ATOM 6 CB ALA A 3 0.798 -3.528 -3.056 0.004 +ATOM 7 CA ALA A 4 2.817 -6.499 -4.655 0.017 +ATOM 8 CB ALA A 4 3.412 -6.411 -4.963 0.026 +ATOM 9 CA ALA A 5 3.327 -8.672 -1.626 0.000 +ATOM 10 CB ALA A 5 3.557 -8.447 -0.967 0.118 +ATOM 11 CA ALA A 6 -0.422 -8.746 -1.170 0.002 +ATOM 12 CB ALA A 6 -0.775 -8.208 -0.849 0.075 +ATOM 13 CA ALA A 7 -0.825 -10.034 -4.747 0.008 +ATOM 14 CB ALA A 7 -0.958 -9.590 -5.307 0.021 +ATOM 15 CA ALA A 8 1.686 -12.755 -4.058 0.010 +ATOM 16 CB ALA A 8 2.327 -12.578 -3.740 0.033 +ATOM 17 CA ALA A 9 -0.817 -14.210 -1.561 0.028 +ATOM 18 CB ALA A 9 -0.856 -13.985 -0.817 0.013 +ATOM 19 CA ALA A 10 -3.455 -14.902 -4.275 0.007 +ATOM 20 CB ALA A 10 -3.901 -14.528 -3.795 0.027 +TER +ATOM 21 CA ALA B 1 4.082 -13.900 -8.527 0.017 +ATOM 22 CB ALA B 1 3.950 -14.646 -8.737 0.039 +ATOM 23 CA ALA B 2 4.810 -10.511 -10.148 0.024 +ATOM 24 CB ALA B 2 4.601 -9.751 -9.983 0.007 +ATOM 25 CA ALA B 3 7.753 -10.543 -12.496 0.059 +ATOM 26 CB ALA B 3 8.219 -11.102 -12.783 0.038 +ATOM 27 CA ALA B 4 6.466 -7.528 -14.363 0.135 +ATOM 28 CB ALA B 4 5.709 -7.780 -14.220 0.079 +ATOM 29 CA ALA B 5 7.067 -5.073 -11.412 0.050 +ATOM 30 CB ALA B 5 7.819 -5.151 -11.320 0.019 +ATOM 31 CA ALA B 6 5.851 -1.486 -11.685 0.009 +ATOM 32 CB ALA B 6 5.417 -1.138 -12.260 0.048 +ATOM 33 CA ALA B 7 4.401 -1.599 -8.221 0.006 +ATOM 34 CB ALA B 7 3.801 -1.985 -7.997 0.045 +ATOM 35 CA ALA B 8 7.897 -1.839 -6.770 0.020 +ATOM 36 CB ALA B 8 8.027 -2.293 -7.338 0.182 +ATOM 37 CA ALA B 9 8.087 1.888 -6.279 0.036 +ATOM 38 CB ALA B 9 8.498 1.685 -5.698 0.089 +ATOM 39 CA ALA B 10 8.603 3.667 -9.595 0.000 +ATOM 40 CB ALA B 10 7.984 3.396 -9.830 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2789.31 ENERGY -2.91894E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.186 0.378 0.489 0.013 +ATOM 3 CA ALA A 2 3.942 -3.809 0.000 0.012 +ATOM 4 CB ALA A 2 3.879 -4.303 0.570 0.014 +ATOM 5 CA ALA A 3 1.539 -4.104 -2.956 0.016 +ATOM 6 CB ALA A 3 1.109 -3.572 -3.206 0.057 +ATOM 7 CA ALA A 4 3.576 -6.964 -4.475 0.021 +ATOM 8 CB ALA A 4 4.219 -6.921 -4.750 0.081 +ATOM 9 CA ALA A 5 3.810 -8.483 -1.014 0.037 +ATOM 10 CB ALA A 5 4.222 -8.227 -0.484 0.043 +ATOM 11 CA ALA A 6 0.210 -7.537 -0.276 0.027 +ATOM 12 CB ALA A 6 -0.147 -6.922 -0.404 0.013 +ATOM 13 CA ALA A 7 -0.826 -9.128 -3.588 0.038 +ATOM 14 CB ALA A 7 -0.748 -8.736 -4.238 0.026 +ATOM 15 CA ALA A 8 1.319 -12.148 -2.722 0.014 +ATOM 16 CB ALA A 8 1.879 -12.312 -2.242 0.024 +ATOM 17 CA ALA A 9 -0.727 -12.731 0.462 0.020 +ATOM 18 CB ALA A 9 -0.607 -12.075 0.714 0.049 +ATOM 19 CA ALA A 10 -3.955 -13.280 -1.491 0.017 +ATOM 20 CB ALA A 10 -4.434 -12.735 -1.713 0.024 +TER +ATOM 21 CA ALA B 1 3.545 -14.269 -6.608 0.019 +ATOM 22 CB ALA B 1 3.903 -14.942 -6.800 0.020 +ATOM 23 CA ALA B 2 4.239 -11.746 -9.275 0.034 +ATOM 24 CB ALA B 2 4.060 -11.049 -9.046 0.079 +ATOM 25 CA ALA B 3 8.035 -11.614 -9.476 0.026 +ATOM 26 CB ALA B 3 8.413 -12.163 -9.783 0.043 +ATOM 27 CA ALA B 4 7.712 -9.503 -12.607 0.016 +ATOM 28 CB ALA B 4 7.219 -9.735 -13.084 0.051 +ATOM 29 CA ALA B 5 6.235 -6.673 -10.484 0.005 +ATOM 30 CB ALA B 5 6.493 -6.412 -9.915 0.155 +ATOM 31 CA ALA B 6 5.106 -3.277 -11.637 0.060 +ATOM 32 CB ALA B 6 4.668 -3.407 -12.293 0.025 +ATOM 33 CA ALA B 7 4.082 -2.262 -8.102 0.061 +ATOM 34 CB ALA B 7 3.419 -2.669 -8.200 0.076 +ATOM 35 CA ALA B 8 7.613 -1.540 -6.865 0.042 +ATOM 36 CB ALA B 8 8.114 -2.004 -7.107 0.030 +ATOM 37 CA ALA B 9 7.945 1.754 -8.631 0.012 +ATOM 38 CB ALA B 9 8.651 1.940 -8.326 0.170 +ATOM 39 CA ALA B 10 7.251 1.470 -12.295 0.000 +ATOM 40 CB ALA B 10 6.624 1.137 -12.199 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2798.40 ENERGY -2.47874E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.077 0.574 0.392 0.192 +ATOM 3 CA ALA A 2 3.798 -3.838 0.000 0.006 +ATOM 4 CB ALA A 2 3.562 -4.313 0.538 0.059 +ATOM 5 CA ALA A 3 1.587 -3.944 -3.102 0.010 +ATOM 6 CB ALA A 3 1.283 -3.403 -3.597 0.061 +ATOM 7 CA ALA A 4 3.028 -7.217 -4.426 0.017 +ATOM 8 CB ALA A 4 3.754 -7.324 -4.643 0.013 +ATOM 9 CA ALA A 5 2.622 -8.844 -1.051 0.003 +ATOM 10 CB ALA A 5 3.159 -8.573 -0.638 0.005 +ATOM 11 CA ALA A 6 -0.998 -7.808 -0.938 0.014 +ATOM 12 CB ALA A 6 -1.098 -7.109 -1.135 0.076 +ATOM 13 CA ALA A 7 -1.542 -8.765 -4.536 0.011 +ATOM 14 CB ALA A 7 -0.830 -8.490 -4.758 0.004 +ATOM 15 CA ALA A 8 -0.041 -12.180 -3.859 0.054 +ATOM 16 CB ALA A 8 0.571 -12.298 -4.331 0.071 +ATOM 17 CA ALA A 9 -1.608 -12.315 -0.392 0.019 +ATOM 18 CB ALA A 9 -1.717 -11.905 0.192 0.046 +ATOM 19 CA ALA A 10 -4.926 -13.399 -1.883 0.020 +ATOM 20 CB ALA A 10 -5.087 -12.708 -1.660 0.005 +TER +ATOM 21 CA ALA B 1 2.159 -15.439 -7.433 0.013 +ATOM 22 CB ALA B 1 2.630 -16.021 -7.575 0.099 +ATOM 23 CA ALA B 2 3.781 -12.598 -9.438 0.013 +ATOM 24 CB ALA B 2 3.144 -12.288 -9.617 0.011 +ATOM 25 CA ALA B 3 7.404 -11.373 -8.909 0.059 +ATOM 26 CB ALA B 3 7.765 -12.073 -8.852 0.040 +ATOM 27 CA ALA B 4 7.003 -8.773 -11.670 0.029 +ATOM 28 CB ALA B 4 6.715 -8.630 -12.328 0.013 +ATOM 29 CA ALA B 5 4.245 -6.801 -9.839 0.001 +ATOM 30 CB ALA B 5 4.253 -6.702 -9.132 0.065 +ATOM 31 CA ALA B 6 4.071 -3.292 -11.352 0.001 +ATOM 32 CB ALA B 6 3.546 -3.069 -11.766 0.092 +ATOM 33 CA ALA B 7 2.580 -1.940 -8.146 0.017 +ATOM 34 CB ALA B 7 2.286 -2.475 -7.730 0.245 +ATOM 35 CA ALA B 8 5.981 -0.668 -7.042 0.080 +ATOM 36 CB ALA B 8 6.210 -1.213 -6.638 0.060 +ATOM 37 CA ALA B 9 6.312 1.812 -9.881 0.009 +ATOM 38 CB ALA B 9 6.847 1.951 -9.453 0.119 +ATOM 39 CA ALA B 10 6.165 2.234 -13.682 0.000 +ATOM 40 CB ALA B 10 5.801 1.597 -13.760 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2806.64 ENERGY -2.39368E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.082 +ATOM 2 CB ALA A 1 4.289 0.509 0.137 0.022 +ATOM 3 CA ALA A 2 3.905 -3.772 0.000 0.018 +ATOM 4 CB ALA A 2 4.010 -4.236 0.632 0.004 +ATOM 5 CA ALA A 3 0.832 -3.968 -2.267 0.009 +ATOM 6 CB ALA A 3 0.549 -3.524 -2.742 0.017 +ATOM 7 CA ALA A 4 1.992 -7.075 -4.001 0.007 +ATOM 8 CB ALA A 4 2.651 -7.179 -4.300 0.024 +ATOM 9 CA ALA A 5 1.427 -9.216 -0.918 0.009 +ATOM 10 CB ALA A 5 1.408 -9.055 -0.158 0.031 +ATOM 11 CA ALA A 6 -2.194 -8.110 -0.706 0.002 +ATOM 12 CB ALA A 6 -2.724 -7.741 -0.331 0.020 +ATOM 13 CA ALA A 7 -2.406 -9.025 -4.371 0.004 +ATOM 14 CB ALA A 7 -1.988 -8.709 -4.915 0.051 +ATOM 15 CA ALA A 8 -1.241 -12.524 -3.543 0.002 +ATOM 16 CB ALA A 8 -0.553 -12.760 -3.446 0.084 +ATOM 17 CA ALA A 9 -2.848 -12.497 -0.144 0.027 +ATOM 18 CB ALA A 9 -2.408 -12.049 0.204 0.118 +ATOM 19 CA ALA A 10 -6.273 -12.655 -1.732 0.039 +ATOM 20 CB ALA A 10 -6.570 -12.208 -2.215 0.086 +TER +ATOM 21 CA ALA B 1 0.767 -16.514 -6.085 0.030 +ATOM 22 CB ALA B 1 1.152 -16.998 -6.537 0.001 +ATOM 23 CA ALA B 2 2.721 -13.638 -7.637 0.035 +ATOM 24 CB ALA B 2 2.013 -13.409 -7.577 0.060 +ATOM 25 CA ALA B 3 5.909 -11.584 -7.468 0.009 +ATOM 26 CB ALA B 3 6.486 -12.131 -7.409 0.103 +ATOM 27 CA ALA B 4 5.149 -9.840 -10.821 0.016 +ATOM 28 CB ALA B 4 4.668 -10.425 -11.044 0.028 +ATOM 29 CA ALA B 5 4.007 -6.835 -8.873 0.003 +ATOM 30 CB ALA B 5 4.453 -6.306 -8.603 0.119 +ATOM 31 CA ALA B 6 2.636 -4.233 -11.331 0.013 +ATOM 32 CB ALA B 6 2.250 -4.637 -11.846 0.091 +ATOM 33 CA ALA B 7 0.988 -2.280 -8.502 0.013 +ATOM 34 CB ALA B 7 0.666 -2.575 -7.892 0.066 +ATOM 35 CA ALA B 8 4.318 -0.436 -7.878 0.059 +ATOM 36 CB ALA B 8 4.535 -1.166 -7.660 0.091 +ATOM 37 CA ALA B 9 4.112 1.840 -10.906 0.004 +ATOM 38 CB ALA B 9 4.112 2.370 -10.414 0.041 +ATOM 39 CA ALA B 10 5.197 -0.237 -13.859 0.000 +ATOM 40 CB ALA B 10 4.939 -0.848 -13.363 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2816.64 ENERGY -1.66264E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.139 0.525 0.427 0.028 +ATOM 3 CA ALA A 2 3.876 -3.795 0.000 0.011 +ATOM 4 CB ALA A 2 3.775 -4.096 0.644 0.003 +ATOM 5 CA ALA A 3 0.302 -4.391 -1.347 0.018 +ATOM 6 CB ALA A 3 -0.304 -4.320 -1.831 0.086 +ATOM 7 CA ALA A 4 1.090 -8.071 -1.527 0.008 +ATOM 8 CB ALA A 4 1.438 -8.392 -2.127 0.043 +ATOM 9 CA ALA A 5 0.895 -8.283 2.269 0.009 +ATOM 10 CB ALA A 5 1.191 -7.842 2.784 0.052 +ATOM 11 CA ALA A 6 -2.428 -6.478 2.142 0.058 +ATOM 12 CB ALA A 6 -2.734 -5.801 2.078 0.011 +ATOM 13 CA ALA A 7 -3.686 -9.127 -0.272 0.042 +ATOM 14 CB ALA A 7 -3.415 -8.849 -0.882 0.031 +ATOM 15 CA ALA A 8 -2.185 -11.756 1.957 0.061 +ATOM 16 CB ALA A 8 -1.532 -11.699 2.309 0.019 +ATOM 17 CA ALA A 9 -5.339 -11.582 4.086 0.051 +ATOM 18 CB ALA A 9 -5.023 -11.098 4.607 0.007 +ATOM 19 CA ALA A 10 -7.320 -12.335 0.980 0.041 +ATOM 20 CB ALA A 10 -7.078 -11.872 0.497 0.052 +TER +ATOM 21 CA ALA B 1 0.190 -16.987 1.755 0.005 +ATOM 22 CB ALA B 1 0.669 -17.597 1.661 0.026 +ATOM 23 CA ALA B 2 0.734 -14.806 -1.346 0.006 +ATOM 24 CB ALA B 2 -0.003 -14.551 -1.124 0.058 +ATOM 25 CA ALA B 3 4.531 -14.611 -1.978 0.022 +ATOM 26 CB ALA B 3 4.706 -15.381 -1.973 0.028 +ATOM 27 CA ALA B 4 4.211 -12.222 -4.881 0.011 +ATOM 28 CB ALA B 4 3.886 -12.440 -5.501 0.045 +ATOM 29 CA ALA B 5 3.440 -8.716 -6.242 0.027 +ATOM 30 CB ALA B 5 4.014 -8.261 -6.103 0.046 +ATOM 31 CA ALA B 6 0.847 -8.433 -8.928 0.020 +ATOM 32 CB ALA B 6 0.225 -8.301 -9.302 0.025 +ATOM 33 CA ALA B 7 -0.732 -5.403 -7.190 0.039 +ATOM 34 CB ALA B 7 -0.983 -5.782 -6.706 0.050 +ATOM 35 CA ALA B 8 2.003 -3.157 -8.594 0.012 +ATOM 36 CB ALA B 8 2.643 -3.170 -8.120 0.033 +ATOM 37 CA ALA B 9 2.655 -3.135 -12.269 0.002 +ATOM 38 CB ALA B 9 2.731 -2.399 -12.518 0.069 +ATOM 39 CA ALA B 10 4.429 -6.458 -12.931 0.000 +ATOM 40 CB ALA B 10 4.257 -6.822 -12.295 0.231 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2825.67 ENERGY -2.18754E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.142 0.164 0.609 0.047 +ATOM 3 CA ALA A 2 3.705 -3.821 0.000 0.002 +ATOM 4 CB ALA A 2 3.686 -4.375 0.509 0.016 +ATOM 5 CA ALA A 3 0.285 -3.837 -1.581 0.010 +ATOM 6 CB ALA A 3 0.040 -3.829 -2.287 0.008 +ATOM 7 CA ALA A 4 0.505 -7.686 -1.757 0.017 +ATOM 8 CB ALA A 4 0.871 -8.403 -1.686 0.065 +ATOM 9 CA ALA A 5 0.819 -7.800 2.021 0.029 +ATOM 10 CB ALA A 5 1.251 -7.559 2.551 0.003 +ATOM 11 CA ALA A 6 -2.173 -5.521 2.419 0.025 +ATOM 12 CB ALA A 6 -2.277 -4.865 2.764 0.044 +ATOM 13 CA ALA A 7 -4.113 -7.441 -0.240 0.025 +ATOM 14 CB ALA A 7 -3.709 -7.551 -0.874 0.098 +ATOM 15 CA ALA A 8 -3.402 -10.661 1.627 0.004 +ATOM 16 CB ALA A 8 -2.772 -10.809 1.939 0.023 +ATOM 17 CA ALA A 9 -6.973 -10.779 2.922 0.015 +ATOM 18 CB ALA A 9 -7.671 -10.508 2.864 0.007 +ATOM 19 CA ALA A 10 -7.861 -12.912 -0.096 0.034 +ATOM 20 CB ALA A 10 -8.026 -12.557 -0.744 0.085 +TER +ATOM 21 CA ALA B 1 -0.971 -16.996 0.891 0.067 +ATOM 22 CB ALA B 1 -0.655 -17.613 0.682 0.075 +ATOM 23 CA ALA B 2 0.818 -14.819 -1.785 0.023 +ATOM 24 CB ALA B 2 0.538 -14.400 -2.346 0.118 +ATOM 25 CA ALA B 3 3.773 -12.477 -1.836 0.028 +ATOM 26 CB ALA B 3 4.436 -12.781 -1.932 0.066 +ATOM 27 CA ALA B 4 3.019 -11.547 -5.452 0.004 +ATOM 28 CB ALA B 4 2.492 -11.934 -5.730 0.208 +ATOM 29 CA ALA B 5 1.939 -7.906 -5.518 0.022 +ATOM 30 CB ALA B 5 2.327 -7.335 -5.258 0.045 +ATOM 31 CA ALA B 6 -0.098 -7.606 -8.712 0.007 +ATOM 32 CB ALA B 6 -0.320 -8.327 -8.853 0.057 +ATOM 33 CA ALA B 7 -1.575 -4.368 -7.479 0.016 +ATOM 34 CB ALA B 7 -1.786 -4.376 -6.753 0.018 +ATOM 35 CA ALA B 8 1.407 -2.441 -8.942 0.009 +ATOM 36 CB ALA B 8 2.020 -2.243 -8.625 0.022 +ATOM 37 CA ALA B 9 1.096 -4.005 -12.347 0.056 +ATOM 38 CB ALA B 9 0.793 -3.527 -12.812 0.012 +ATOM 39 CA ALA B 10 4.511 -5.329 -13.362 0.000 +ATOM 40 CB ALA B 10 4.632 -5.221 -12.674 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2835.67 ENERGY -1.79809E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.412 0.316 0.253 0.018 +ATOM 3 CA ALA A 2 3.833 -3.843 0.000 0.039 +ATOM 4 CB ALA A 2 3.567 -4.400 0.404 0.017 +ATOM 5 CA ALA A 3 0.201 -4.103 -1.118 0.008 +ATOM 6 CB ALA A 3 -0.089 -3.785 -1.775 0.030 +ATOM 7 CA ALA A 4 0.838 -7.744 -1.721 0.033 +ATOM 8 CB ALA A 4 1.389 -8.051 -1.943 0.038 +ATOM 9 CA ALA A 5 0.438 -8.314 2.020 0.014 +ATOM 10 CB ALA A 5 0.896 -8.504 2.552 0.008 +ATOM 11 CA ALA A 6 -2.744 -6.298 2.146 0.005 +ATOM 12 CB ALA A 6 -2.911 -5.586 1.960 0.089 +ATOM 13 CA ALA A 7 -4.418 -8.741 -0.188 0.004 +ATOM 14 CB ALA A 7 -4.299 -8.729 -0.927 0.087 +ATOM 15 CA ALA A 8 -3.018 -11.802 1.685 0.007 +ATOM 16 CB ALA A 8 -2.553 -11.701 2.229 0.059 +ATOM 17 CA ALA A 9 -6.518 -12.950 2.676 0.015 +ATOM 18 CB ALA A 9 -7.090 -12.658 3.034 0.026 +ATOM 19 CA ALA A 10 -7.084 -14.700 -0.657 0.005 +ATOM 20 CB ALA A 10 -7.220 -14.030 -0.856 0.023 +TER +ATOM 21 CA ALA B 1 -1.367 -17.001 -0.056 0.029 +ATOM 22 CB ALA B 1 -0.713 -17.282 0.065 0.099 +ATOM 23 CA ALA B 2 -0.499 -15.587 -3.517 0.039 +ATOM 24 CB ALA B 2 -0.897 -15.095 -3.983 0.099 +ATOM 25 CA ALA B 3 3.059 -14.464 -3.874 0.035 +ATOM 26 CB ALA B 3 3.778 -14.785 -3.840 0.131 +ATOM 27 CA ALA B 4 4.891 -12.323 -6.365 0.068 +ATOM 28 CB ALA B 4 5.257 -12.830 -6.715 0.150 +ATOM 29 CA ALA B 5 3.025 -9.233 -7.530 0.012 +ATOM 30 CB ALA B 5 3.335 -8.540 -7.525 0.050 +ATOM 31 CA ALA B 6 0.303 -8.395 -10.046 0.027 +ATOM 32 CB ALA B 6 -0.237 -8.812 -10.167 0.003 +ATOM 33 CA ALA B 7 -1.004 -5.553 -7.825 0.018 +ATOM 34 CB ALA B 7 -0.928 -5.470 -7.115 0.016 +ATOM 35 CA ALA B 8 1.726 -3.012 -8.709 0.074 +ATOM 36 CB ALA B 8 2.441 -3.305 -8.764 0.018 +ATOM 37 CA ALA B 9 1.324 -3.607 -12.431 0.028 +ATOM 38 CB ALA B 9 1.432 -2.902 -12.768 0.049 +ATOM 39 CA ALA B 10 4.746 -5.184 -12.635 0.000 +ATOM 40 CB ALA B 10 5.304 -4.808 -12.366 0.037 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2845.67 ENERGY -2.02701E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.045 +ATOM 2 CB ALA A 1 4.269 -0.023 0.583 0.035 +ATOM 3 CA ALA A 2 3.848 -3.790 0.000 0.038 +ATOM 4 CB ALA A 2 4.079 -4.360 0.384 0.164 +ATOM 5 CA ALA A 3 0.635 -3.739 -2.112 0.036 +ATOM 6 CB ALA A 3 0.334 -3.076 -2.297 0.014 +ATOM 7 CA ALA A 4 1.827 -6.911 -3.881 0.017 +ATOM 8 CB ALA A 4 2.214 -6.954 -4.537 0.003 +ATOM 9 CA ALA A 5 1.586 -8.883 -0.665 0.002 +ATOM 10 CB ALA A 5 1.968 -8.843 -0.037 0.021 +ATOM 11 CA ALA A 6 -2.039 -7.794 -0.338 0.012 +ATOM 12 CB ALA A 6 -2.267 -7.110 -0.674 0.016 +ATOM 13 CA ALA A 7 -2.736 -9.200 -3.790 0.011 +ATOM 14 CB ALA A 7 -2.293 -9.041 -4.362 0.158 +ATOM 15 CA ALA A 8 -1.255 -12.549 -2.812 0.018 +ATOM 16 CB ALA A 8 -0.950 -12.687 -2.063 0.035 +ATOM 17 CA ALA A 9 -4.640 -14.205 -2.495 0.002 +ATOM 18 CB ALA A 9 -5.014 -13.940 -1.939 0.001 +ATOM 19 CA ALA A 10 -5.154 -14.057 -6.231 0.018 +ATOM 20 CB ALA A 10 -4.998 -13.529 -6.707 0.036 +TER +ATOM 21 CA ALA B 1 0.432 -15.341 -7.009 0.038 +ATOM 22 CB ALA B 1 1.227 -15.597 -7.036 0.011 +ATOM 23 CA ALA B 2 0.786 -13.062 -9.971 0.046 +ATOM 24 CB ALA B 2 0.575 -12.416 -10.249 0.025 +ATOM 25 CA ALA B 3 3.893 -11.065 -9.333 0.004 +ATOM 26 CB ALA B 3 4.632 -11.266 -9.407 0.066 +ATOM 27 CA ALA B 4 4.585 -8.967 -12.383 0.005 +ATOM 28 CB ALA B 4 4.144 -8.903 -13.050 0.187 +ATOM 29 CA ALA B 5 5.561 -5.665 -10.809 0.032 +ATOM 30 CB ALA B 5 6.225 -5.353 -10.845 0.071 +ATOM 31 CA ALA B 6 2.363 -4.274 -12.232 0.044 +ATOM 32 CB ALA B 6 1.888 -4.645 -12.519 0.014 +ATOM 33 CA ALA B 7 0.872 -2.982 -9.061 0.093 +ATOM 34 CB ALA B 7 0.576 -3.552 -8.657 0.013 +ATOM 35 CA ALA B 8 4.003 -0.891 -8.509 0.022 +ATOM 36 CB ALA B 8 4.673 -1.176 -8.372 0.106 +ATOM 37 CA ALA B 9 2.983 0.506 -11.881 0.026 +ATOM 38 CB ALA B 9 2.488 0.971 -12.175 0.082 +ATOM 39 CA ALA B 10 6.538 1.109 -12.895 0.000 +ATOM 40 CB ALA B 10 7.002 1.669 -12.789 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2855.67 ENERGY -2.29167E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.005 0.360 0.529 0.038 +ATOM 3 CA ALA A 2 4.139 -3.783 0.000 0.023 +ATOM 4 CB ALA A 2 4.233 -4.348 0.466 0.122 +ATOM 5 CA ALA A 3 1.779 -4.280 -3.020 0.002 +ATOM 6 CB ALA A 3 1.830 -3.974 -3.709 0.009 +ATOM 7 CA ALA A 4 3.842 -7.295 -4.200 0.006 +ATOM 8 CB ALA A 4 4.504 -7.519 -4.513 0.054 +ATOM 9 CA ALA A 5 3.232 -9.004 -0.894 0.004 +ATOM 10 CB ALA A 5 3.621 -8.566 -0.363 0.012 +ATOM 11 CA ALA A 6 -0.500 -9.025 -1.498 0.009 +ATOM 12 CB ALA A 6 -1.083 -8.552 -1.415 0.037 +ATOM 13 CA ALA A 7 0.080 -9.761 -5.186 0.007 +ATOM 14 CB ALA A 7 0.503 -9.257 -5.508 0.066 +ATOM 15 CA ALA A 8 1.471 -13.136 -4.168 0.032 +ATOM 16 CB ALA A 8 1.811 -13.640 -3.712 0.027 +ATOM 17 CA ALA A 9 -2.041 -14.177 -3.257 0.014 +ATOM 18 CB ALA A 9 -2.535 -13.852 -2.809 0.028 +ATOM 19 CA ALA A 10 -3.081 -14.366 -6.890 0.023 +ATOM 20 CB ALA A 10 -2.615 -14.025 -7.331 0.016 +TER +ATOM 21 CA ALA B 1 2.575 -15.568 -8.809 0.017 +ATOM 22 CB ALA B 1 2.971 -16.008 -9.253 0.051 +ATOM 23 CA ALA B 2 2.645 -12.023 -10.042 0.044 +ATOM 24 CB ALA B 2 2.350 -11.334 -9.983 0.130 +ATOM 25 CA ALA B 3 6.282 -11.064 -10.949 0.073 +ATOM 26 CB ALA B 3 6.354 -11.731 -10.736 0.069 +ATOM 27 CA ALA B 4 6.735 -8.174 -13.267 0.038 +ATOM 28 CB ALA B 4 6.265 -8.561 -13.722 0.071 +ATOM 29 CA ALA B 5 7.264 -4.516 -13.891 0.005 +ATOM 30 CB ALA B 5 7.241 -3.950 -14.354 0.007 +ATOM 31 CA ALA B 6 3.508 -3.969 -13.235 0.028 +ATOM 32 CB ALA B 6 2.770 -3.910 -13.341 0.005 +ATOM 33 CA ALA B 7 3.898 -4.524 -9.467 0.049 +ATOM 34 CB ALA B 7 3.765 -5.149 -9.155 0.036 +ATOM 35 CA ALA B 8 6.716 -1.904 -9.128 0.050 +ATOM 36 CB ALA B 8 7.468 -2.047 -8.965 0.067 +ATOM 37 CA ALA B 9 5.703 1.033 -11.391 0.012 +ATOM 38 CB ALA B 9 5.546 1.747 -11.539 0.028 +ATOM 39 CA ALA B 10 9.120 1.187 -12.975 0.000 +ATOM 40 CB ALA B 10 9.699 1.552 -12.772 0.079 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2863.12 ENERGY -2.04967E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.242 0.523 0.219 0.136 +ATOM 3 CA ALA A 2 3.838 -3.769 0.000 0.032 +ATOM 4 CB ALA A 2 3.262 -4.269 0.008 0.035 +ATOM 5 CA ALA A 3 2.702 -3.848 -3.570 0.030 +ATOM 6 CB ALA A 3 2.520 -3.309 -3.986 0.070 +ATOM 7 CA ALA A 4 5.430 -6.164 -4.661 0.016 +ATOM 8 CB ALA A 4 6.130 -5.958 -4.782 0.035 +ATOM 9 CA ALA A 5 3.852 -8.785 -2.390 0.026 +ATOM 10 CB ALA A 5 3.748 -8.767 -1.687 0.022 +ATOM 11 CA ALA A 6 0.402 -8.234 -3.899 0.010 +ATOM 12 CB ALA A 6 0.234 -7.571 -3.728 0.010 +ATOM 13 CA ALA A 7 1.826 -8.165 -7.411 0.013 +ATOM 14 CB ALA A 7 2.129 -7.492 -7.354 0.037 +ATOM 15 CA ALA A 8 3.125 -11.637 -6.838 0.021 +ATOM 16 CB ALA A 8 3.657 -11.541 -6.381 0.043 +ATOM 17 CA ALA A 9 -0.385 -12.508 -5.680 0.026 +ATOM 18 CB ALA A 9 -0.581 -12.094 -5.114 0.041 +ATOM 19 CA ALA A 10 -1.799 -12.152 -9.173 0.025 +ATOM 20 CB ALA A 10 -1.618 -11.730 -9.742 0.015 +TER +ATOM 21 CA ALA B 1 3.275 -12.652 -11.996 0.016 +ATOM 22 CB ALA B 1 3.781 -12.577 -12.586 0.037 +ATOM 23 CA ALA B 2 4.423 -8.993 -12.198 0.005 +ATOM 24 CB ALA B 2 3.955 -8.739 -11.758 0.059 +ATOM 25 CA ALA B 3 7.397 -6.668 -12.918 0.030 +ATOM 26 CB ALA B 3 8.102 -6.536 -12.779 0.006 +ATOM 27 CA ALA B 4 6.887 -4.261 -15.781 0.063 +ATOM 28 CB ALA B 4 6.204 -3.906 -15.648 0.030 +ATOM 29 CA ALA B 5 8.460 -1.107 -14.578 0.006 +ATOM 30 CB ALA B 5 9.066 -0.637 -14.568 0.002 +ATOM 31 CA ALA B 6 5.005 -0.176 -13.379 0.030 +ATOM 32 CB ALA B 6 4.392 -0.257 -13.679 0.028 +ATOM 33 CA ALA B 7 5.385 -2.438 -10.404 0.026 +ATOM 34 CB ALA B 7 5.623 -3.114 -10.103 0.049 +ATOM 35 CA ALA B 8 8.359 -0.378 -9.230 0.018 +ATOM 36 CB ALA B 8 8.741 -0.437 -9.888 0.056 +ATOM 37 CA ALA B 9 7.416 3.262 -10.020 0.061 +ATOM 38 CB ALA B 9 7.111 3.406 -9.305 0.025 +ATOM 39 CA ALA B 10 10.520 3.698 -12.142 0.000 +ATOM 40 CB ALA B 10 11.230 3.770 -12.123 0.132 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2872.45 ENERGY -3.12067E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 4.162 0.390 0.468 0.043 +ATOM 3 CA ALA A 2 3.736 -3.813 0.000 0.002 +ATOM 4 CB ALA A 2 3.037 -3.893 -0.148 0.146 +ATOM 5 CA ALA A 3 4.199 -3.944 -3.755 0.014 +ATOM 6 CB ALA A 3 4.478 -3.421 -4.145 0.032 +ATOM 7 CA ALA A 4 6.876 -6.592 -3.327 0.038 +ATOM 8 CB ALA A 4 7.557 -6.586 -2.958 0.027 +ATOM 9 CA ALA A 5 4.529 -8.872 -1.414 0.011 +ATOM 10 CB ALA A 5 4.363 -8.709 -0.699 0.061 +ATOM 11 CA ALA A 6 1.575 -7.983 -3.675 0.005 +ATOM 12 CB ALA A 6 1.316 -7.401 -4.074 0.040 +ATOM 13 CA ALA A 7 3.732 -8.942 -6.590 0.008 +ATOM 14 CB ALA A 7 4.088 -8.296 -6.812 0.011 +ATOM 15 CA ALA A 8 5.288 -11.870 -4.789 0.004 +ATOM 16 CB ALA A 8 5.790 -11.760 -4.217 0.010 +ATOM 17 CA ALA A 9 1.835 -12.865 -3.536 0.005 +ATOM 18 CB ALA A 9 1.675 -12.249 -3.185 0.020 +ATOM 19 CA ALA A 10 0.287 -12.696 -7.037 0.039 +ATOM 20 CB ALA A 10 0.373 -12.151 -7.486 0.028 +TER +ATOM 21 CA ALA B 1 6.312 -12.990 -10.246 0.039 +ATOM 22 CB ALA B 1 6.875 -12.714 -10.726 0.093 +ATOM 23 CA ALA B 2 5.087 -9.766 -11.729 0.017 +ATOM 24 CB ALA B 2 4.798 -9.351 -11.151 0.053 +ATOM 25 CA ALA B 3 8.533 -8.573 -13.002 0.004 +ATOM 26 CB ALA B 3 9.097 -9.088 -13.017 0.106 +ATOM 27 CA ALA B 4 8.147 -5.788 -15.617 0.020 +ATOM 28 CB ALA B 4 7.418 -5.796 -15.811 0.055 +ATOM 29 CA ALA B 5 9.983 -2.572 -14.946 0.025 +ATOM 30 CB ALA B 5 10.483 -2.180 -15.205 0.069 +ATOM 31 CA ALA B 6 6.878 -1.084 -13.372 0.003 +ATOM 32 CB ALA B 6 6.412 -0.638 -13.730 0.001 +ATOM 33 CA ALA B 7 6.759 -3.908 -10.767 0.046 +ATOM 34 CB ALA B 7 6.749 -4.697 -10.727 0.099 +ATOM 35 CA ALA B 8 10.074 -2.788 -9.451 0.052 +ATOM 36 CB ALA B 8 10.749 -3.197 -9.563 0.066 +ATOM 37 CA ALA B 9 9.975 0.831 -10.632 0.037 +ATOM 38 CB ALA B 9 10.093 1.344 -10.041 0.009 +ATOM 39 CA ALA B 10 12.504 0.585 -13.500 0.000 +ATOM 40 CB ALA B 10 13.064 0.732 -13.948 0.013 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2882.26 ENERGY -3.74411E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.257 0.389 0.403 0.031 +ATOM 3 CA ALA A 2 3.881 -3.799 0.000 0.008 +ATOM 4 CB ALA A 2 3.325 -4.257 0.129 0.069 +ATOM 5 CA ALA A 3 5.127 -4.026 -3.567 0.020 +ATOM 6 CB ALA A 3 5.367 -3.468 -3.938 0.014 +ATOM 7 CA ALA A 4 8.046 -6.246 -2.542 0.036 +ATOM 8 CB ALA A 4 8.636 -6.264 -2.025 0.116 +ATOM 9 CA ALA A 5 5.711 -8.096 -0.106 0.013 +ATOM 10 CB ALA A 5 5.533 -8.140 0.569 0.078 +ATOM 11 CA ALA A 6 3.041 -8.245 -2.810 0.019 +ATOM 12 CB ALA A 6 2.732 -7.594 -3.028 0.069 +ATOM 13 CA ALA A 7 5.582 -9.441 -5.280 0.012 +ATOM 14 CB ALA A 7 6.144 -9.052 -5.459 0.029 +ATOM 15 CA ALA A 8 6.786 -11.945 -2.739 0.021 +ATOM 16 CB ALA A 8 7.041 -11.806 -2.061 0.024 +ATOM 17 CA ALA A 9 3.133 -12.884 -2.031 0.045 +ATOM 18 CB ALA A 9 2.426 -12.708 -2.228 0.018 +ATOM 19 CA ALA A 10 2.621 -13.562 -5.733 0.028 +ATOM 20 CB ALA A 10 2.537 -13.079 -6.288 0.018 +TER +ATOM 21 CA ALA B 1 7.917 -14.230 -8.014 0.051 +ATOM 22 CB ALA B 1 7.586 -14.688 -8.501 0.082 +ATOM 23 CA ALA B 2 7.252 -11.332 -10.415 0.018 +ATOM 24 CB ALA B 2 7.130 -10.967 -9.830 0.006 +ATOM 25 CA ALA B 3 9.386 -10.517 -13.471 0.041 +ATOM 26 CB ALA B 3 9.743 -11.007 -13.906 0.131 +ATOM 27 CA ALA B 4 8.580 -7.760 -15.988 0.047 +ATOM 28 CB ALA B 4 7.881 -7.549 -16.011 0.039 +ATOM 29 CA ALA B 5 11.105 -5.036 -15.618 0.020 +ATOM 30 CB ALA B 5 11.732 -4.547 -15.645 0.037 +ATOM 31 CA ALA B 6 8.672 -2.860 -13.587 0.011 +ATOM 32 CB ALA B 6 8.171 -2.546 -13.952 0.014 +ATOM 33 CA ALA B 7 8.464 -5.425 -10.812 0.025 +ATOM 34 CB ALA B 7 8.277 -6.174 -10.944 0.012 +ATOM 35 CA ALA B 8 12.199 -5.472 -10.344 0.064 +ATOM 36 CB ALA B 8 12.715 -5.741 -10.758 0.001 +ATOM 37 CA ALA B 9 12.341 -1.672 -10.547 0.038 +ATOM 38 CB ALA B 9 11.848 -1.390 -10.104 0.137 +ATOM 39 CA ALA B 10 15.600 -1.848 -12.464 0.000 +ATOM 40 CB ALA B 10 15.921 -1.142 -12.341 0.106 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2890.03 ENERGY -2.96928E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.157 0.189 0.596 0.027 +ATOM 3 CA ALA A 2 3.866 -3.799 0.000 0.023 +ATOM 4 CB ALA A 2 3.292 -4.227 -0.096 0.019 +ATOM 5 CA ALA A 3 4.766 -3.914 -3.699 0.010 +ATOM 6 CB ALA A 3 4.973 -3.297 -4.070 0.043 +ATOM 7 CA ALA A 4 7.922 -5.893 -2.965 0.004 +ATOM 8 CB ALA A 4 8.603 -5.702 -2.657 0.065 +ATOM 9 CA ALA A 5 5.818 -8.624 -1.359 0.006 +ATOM 10 CB ALA A 5 5.505 -8.536 -0.709 0.050 +ATOM 11 CA ALA A 6 3.408 -8.478 -4.309 0.013 +ATOM 12 CB ALA A 6 2.999 -7.870 -4.270 0.004 +ATOM 13 CA ALA A 7 6.213 -9.108 -6.766 0.005 +ATOM 14 CB ALA A 7 6.761 -8.682 -6.838 0.031 +ATOM 15 CA ALA A 8 7.258 -12.096 -4.721 0.001 +ATOM 16 CB ALA A 8 7.397 -12.048 -3.977 0.037 +ATOM 17 CA ALA A 9 3.706 -13.441 -4.688 0.007 +ATOM 18 CB ALA A 9 3.326 -12.760 -4.727 0.010 +ATOM 19 CA ALA A 10 3.601 -13.399 -8.487 0.002 +ATOM 20 CB ALA A 10 3.485 -13.039 -9.135 0.040 +TER +ATOM 21 CA ALA B 1 8.992 -13.662 -10.701 0.025 +ATOM 22 CB ALA B 1 8.573 -14.078 -11.259 0.018 +ATOM 23 CA ALA B 2 8.666 -10.166 -12.038 0.018 +ATOM 24 CB ALA B 2 8.928 -9.553 -11.653 0.002 +ATOM 25 CA ALA B 3 9.044 -9.066 -15.622 0.013 +ATOM 26 CB ALA B 3 8.780 -9.701 -15.906 0.005 +ATOM 27 CA ALA B 4 8.704 -5.571 -17.186 0.018 +ATOM 28 CB ALA B 4 8.261 -4.989 -17.184 0.055 +ATOM 29 CA ALA B 5 11.477 -3.074 -16.572 0.056 +ATOM 30 CB ALA B 5 11.847 -2.856 -17.109 0.034 +ATOM 31 CA ALA B 6 9.237 -1.158 -14.027 0.047 +ATOM 32 CB ALA B 6 8.492 -1.203 -13.993 0.004 +ATOM 33 CA ALA B 7 8.934 -4.309 -11.959 0.034 +ATOM 34 CB ALA B 7 8.646 -5.014 -11.783 0.020 +ATOM 35 CA ALA B 8 12.749 -4.688 -12.391 0.058 +ATOM 36 CB ALA B 8 13.007 -4.831 -13.021 0.015 +ATOM 37 CA ALA B 9 13.443 -1.173 -10.904 0.122 +ATOM 38 CB ALA B 9 13.075 -0.591 -10.704 0.043 +ATOM 39 CA ALA B 10 17.193 -1.666 -10.966 0.000 +ATOM 40 CB ALA B 10 17.461 -1.033 -10.520 0.379 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2899.27 ENERGY -2.77770E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.224 0.145 0.632 0.006 +ATOM 3 CA ALA A 2 4.082 -3.821 0.000 0.013 +ATOM 4 CB ALA A 2 3.547 -4.339 0.116 0.021 +ATOM 5 CA ALA A 3 4.594 -3.827 -3.747 0.008 +ATOM 6 CB ALA A 3 4.807 -3.253 -4.168 0.041 +ATOM 7 CA ALA A 4 7.683 -5.895 -3.302 0.002 +ATOM 8 CB ALA A 4 8.164 -5.387 -3.058 0.012 +ATOM 9 CA ALA A 5 5.334 -8.635 -2.053 0.008 +ATOM 10 CB ALA A 5 5.078 -8.433 -1.441 0.023 +ATOM 11 CA ALA A 6 3.218 -8.402 -5.200 0.007 +ATOM 12 CB ALA A 6 2.890 -7.761 -5.360 0.030 +ATOM 13 CA ALA A 7 6.388 -8.149 -7.253 0.017 +ATOM 14 CB ALA A 7 6.903 -7.613 -7.257 0.025 +ATOM 15 CA ALA A 8 7.727 -11.316 -5.696 0.004 +ATOM 16 CB ALA A 8 7.871 -11.408 -4.955 0.040 +ATOM 17 CA ALA A 9 4.286 -12.986 -6.125 0.037 +ATOM 18 CB ALA A 9 3.663 -12.730 -5.800 0.033 +ATOM 19 CA ALA A 10 4.896 -13.306 -9.854 0.016 +ATOM 20 CB ALA A 10 4.795 -12.969 -10.555 0.060 +TER +ATOM 21 CA ALA B 1 9.629 -12.439 -12.122 0.011 +ATOM 22 CB ALA B 1 9.372 -12.877 -12.624 0.011 +ATOM 23 CA ALA B 2 8.671 -9.103 -13.446 0.002 +ATOM 24 CB ALA B 2 8.768 -8.944 -12.748 0.030 +ATOM 25 CA ALA B 3 10.082 -8.365 -16.904 0.027 +ATOM 26 CB ALA B 3 9.878 -8.695 -17.492 0.061 +ATOM 27 CA ALA B 4 8.065 -5.143 -17.226 0.064 +ATOM 28 CB ALA B 4 7.763 -5.096 -16.550 0.030 +ATOM 29 CA ALA B 5 10.350 -2.214 -17.769 0.025 +ATOM 30 CB ALA B 5 10.726 -1.696 -18.196 0.095 +ATOM 31 CA ALA B 6 9.648 -0.473 -14.511 0.026 +ATOM 32 CB ALA B 6 9.135 0.121 -14.688 0.024 +ATOM 33 CA ALA B 7 10.282 -3.468 -12.306 0.014 +ATOM 34 CB ALA B 7 9.735 -4.081 -12.417 0.197 +ATOM 35 CA ALA B 8 13.794 -3.942 -13.771 0.063 +ATOM 36 CB ALA B 8 13.252 -3.726 -14.199 0.004 +ATOM 37 CA ALA B 9 15.304 -1.066 -11.668 0.015 +ATOM 38 CB ALA B 9 14.622 -0.842 -11.798 0.160 +ATOM 39 CA ALA B 10 17.345 -3.019 -9.105 0.000 +ATOM 40 CB ALA B 10 17.214 -2.629 -8.488 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2909.27 ENERGY -2.75981E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.477 0.276 0.307 0.008 +ATOM 3 CA ALA A 2 4.035 -3.812 0.000 0.017 +ATOM 4 CB ALA A 2 3.497 -4.275 0.143 0.015 +ATOM 5 CA ALA A 3 4.700 -3.710 -3.687 0.020 +ATOM 6 CB ALA A 3 4.970 -3.115 -4.048 0.023 +ATOM 7 CA ALA A 4 7.854 -5.709 -3.076 0.016 +ATOM 8 CB ALA A 4 8.535 -5.470 -2.939 0.007 +ATOM 9 CA ALA A 5 5.653 -8.476 -1.728 0.002 +ATOM 10 CB ALA A 5 5.352 -8.107 -1.138 0.042 +ATOM 11 CA ALA A 6 3.467 -8.116 -4.749 0.012 +ATOM 12 CB ALA A 6 2.895 -7.705 -4.973 0.052 +ATOM 13 CA ALA A 7 6.514 -8.356 -6.964 0.003 +ATOM 14 CB ALA A 7 6.905 -7.736 -7.103 0.011 +ATOM 15 CA ALA A 8 8.034 -10.927 -4.597 0.015 +ATOM 16 CB ALA A 8 8.140 -10.780 -3.926 0.034 +ATOM 17 CA ALA A 9 5.316 -13.416 -5.539 0.014 +ATOM 18 CB ALA A 9 4.620 -13.546 -5.323 0.019 +ATOM 19 CA ALA A 10 7.049 -14.252 -8.783 0.022 +ATOM 20 CB ALA A 10 7.584 -14.074 -9.265 0.021 +TER +ATOM 21 CA ALA B 1 11.383 -14.092 -11.353 0.018 +ATOM 22 CB ALA B 1 11.342 -14.677 -11.902 0.087 +ATOM 23 CA ALA B 2 9.924 -10.961 -12.890 0.012 +ATOM 24 CB ALA B 2 9.706 -10.648 -12.302 0.127 +ATOM 25 CA ALA B 3 10.165 -9.996 -16.566 0.057 +ATOM 26 CB ALA B 3 10.029 -10.535 -17.040 0.047 +ATOM 27 CA ALA B 4 8.123 -6.777 -16.839 0.014 +ATOM 28 CB ALA B 4 7.786 -6.356 -16.360 0.046 +ATOM 29 CA ALA B 5 11.008 -4.591 -18.098 0.099 +ATOM 30 CB ALA B 5 10.635 -3.890 -18.178 0.072 +ATOM 31 CA ALA B 6 10.759 -2.286 -15.048 0.003 +ATOM 32 CB ALA B 6 10.270 -1.770 -15.066 0.202 +ATOM 33 CA ALA B 7 11.398 -5.160 -12.737 0.031 +ATOM 34 CB ALA B 7 10.869 -5.619 -13.088 0.061 +ATOM 35 CA ALA B 8 14.798 -5.884 -14.245 0.029 +ATOM 36 CB ALA B 8 14.486 -5.890 -14.939 0.157 +ATOM 37 CA ALA B 9 16.344 -2.873 -12.539 0.080 +ATOM 38 CB ALA B 9 15.825 -2.522 -12.797 0.075 +ATOM 39 CA ALA B 10 17.330 -4.757 -9.451 0.000 +ATOM 40 CB ALA B 10 16.810 -4.521 -9.061 0.091 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2918.45 ENERGY -3.51686E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +HELIX 2 H2 ALA 16 D 22 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.234 0.245 0.515 0.022 +ATOM 3 CA ALA A 2 3.786 -3.813 0.000 0.026 +ATOM 4 CB ALA A 2 3.197 -4.280 0.094 0.040 +ATOM 5 CA ALA A 3 4.867 -3.697 -3.655 0.024 +ATOM 6 CB ALA A 3 4.953 -3.103 -4.093 0.034 +ATOM 7 CA ALA A 4 8.237 -5.172 -2.819 0.027 +ATOM 8 CB ALA A 4 8.848 -4.721 -2.743 0.006 +ATOM 9 CA ALA A 5 6.540 -7.873 -0.809 0.028 +ATOM 10 CB ALA A 5 6.127 -8.016 -0.171 0.026 +ATOM 11 CA ALA A 6 4.387 -8.621 -3.851 0.012 +ATOM 12 CB ALA A 6 3.912 -8.106 -3.878 0.020 +ATOM 13 CA ALA A 7 7.464 -8.903 -5.990 0.022 +ATOM 14 CB ALA A 7 7.825 -8.392 -6.337 0.100 +ATOM 15 CA ALA A 8 8.841 -11.437 -3.450 0.038 +ATOM 16 CB ALA A 8 8.822 -11.230 -2.727 0.099 +ATOM 17 CA ALA A 9 6.079 -13.878 -4.299 0.014 +ATOM 18 CB ALA A 9 5.390 -13.593 -4.354 0.072 +ATOM 19 CA ALA A 10 8.125 -15.547 -7.095 0.012 +ATOM 20 CB ALA A 10 8.681 -15.414 -7.583 0.005 +TER +ATOM 21 CA ALA B 1 12.586 -16.608 -9.971 0.042 +ATOM 22 CB ALA B 1 12.556 -17.233 -10.255 0.027 +ATOM 23 CA ALA B 2 10.512 -13.672 -11.285 0.047 +ATOM 24 CB ALA B 2 10.569 -12.951 -11.048 0.044 +ATOM 25 CA ALA B 3 10.507 -12.048 -14.681 0.012 +ATOM 26 CB ALA B 3 10.226 -12.379 -15.253 0.023 +ATOM 27 CA ALA B 4 9.474 -8.761 -16.261 0.018 +ATOM 28 CB ALA B 4 9.496 -8.041 -16.242 0.048 +ATOM 29 CA ALA B 5 12.537 -6.960 -17.435 0.019 +ATOM 30 CB ALA B 5 13.002 -6.432 -17.826 0.044 +ATOM 31 CA ALA B 6 11.915 -4.761 -14.391 0.007 +ATOM 32 CB ALA B 6 11.264 -4.317 -14.353 0.047 +ATOM 33 CA ALA B 7 12.114 -7.781 -12.099 0.027 +ATOM 34 CB ALA B 7 11.474 -8.001 -12.251 0.167 +ATOM 35 CA ALA B 8 15.291 -8.859 -13.938 0.031 +ATOM 36 CB ALA B 8 15.520 -9.416 -14.435 0.062 +ATOM 37 CA ALA B 9 16.663 -5.278 -13.925 0.007 +ATOM 38 CB ALA B 9 16.193 -5.435 -14.451 0.006 +ATOM 39 CA ALA B 10 16.700 -5.438 -10.102 0.000 +ATOM 40 CB ALA B 10 16.207 -5.009 -9.859 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2928.45 ENERGY -3.14615E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +HELIX 2 H2 ALA 16 D 22 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.227 0.163 0.643 0.052 +ATOM 3 CA ALA A 2 3.985 -3.727 0.000 0.009 +ATOM 4 CB ALA A 2 3.408 -4.219 0.024 0.005 +ATOM 5 CA ALA A 3 5.516 -3.657 -3.505 0.015 +ATOM 6 CB ALA A 3 5.791 -3.090 -3.867 0.051 +ATOM 7 CA ALA A 4 8.242 -5.987 -2.216 0.016 +ATOM 8 CB ALA A 4 8.873 -5.554 -2.059 0.023 +ATOM 9 CA ALA A 5 5.743 -8.116 -0.385 0.015 +ATOM 10 CB ALA A 5 5.526 -8.019 0.284 0.058 +ATOM 11 CA ALA A 6 3.604 -8.522 -3.490 0.008 +ATOM 12 CB ALA A 6 3.166 -8.055 -3.786 0.049 +ATOM 13 CA ALA A 7 6.779 -8.934 -5.547 0.031 +ATOM 14 CB ALA A 7 7.037 -8.297 -5.854 0.077 +ATOM 15 CA ALA A 8 8.159 -11.263 -2.859 0.010 +ATOM 16 CB ALA A 8 8.216 -11.029 -2.148 0.012 +ATOM 17 CA ALA A 9 5.368 -13.760 -3.512 0.010 +ATOM 18 CB ALA A 9 4.865 -13.264 -3.318 0.014 +ATOM 19 CA ALA A 10 7.218 -15.319 -6.468 0.001 +ATOM 20 CB ALA A 10 7.434 -15.465 -7.186 0.054 +TER +ATOM 21 CA ALA B 1 11.951 -14.950 -9.424 0.055 +ATOM 22 CB ALA B 1 11.776 -15.443 -9.916 0.020 +ATOM 23 CA ALA B 2 10.422 -11.950 -11.373 0.043 +ATOM 24 CB ALA B 2 10.683 -11.289 -11.431 0.066 +ATOM 25 CA ALA B 3 11.476 -11.782 -15.001 0.014 +ATOM 26 CB ALA B 3 11.210 -12.295 -15.531 0.153 +ATOM 27 CA ALA B 4 9.323 -8.633 -14.919 0.016 +ATOM 28 CB ALA B 4 8.838 -8.315 -14.401 0.051 +ATOM 29 CA ALA B 5 11.233 -5.610 -16.244 0.039 +ATOM 30 CB ALA B 5 10.732 -5.029 -16.443 0.086 +ATOM 31 CA ALA B 6 11.207 -3.674 -12.945 0.023 +ATOM 32 CB ALA B 6 10.564 -3.327 -12.700 0.160 +ATOM 33 CA ALA B 7 12.073 -6.784 -10.971 0.002 +ATOM 34 CB ALA B 7 11.385 -6.782 -10.633 0.029 +ATOM 35 CA ALA B 8 14.429 -7.860 -13.758 0.010 +ATOM 36 CB ALA B 8 14.258 -8.273 -14.332 0.002 +ATOM 37 CA ALA B 9 16.304 -4.567 -13.368 0.016 +ATOM 38 CB ALA B 9 16.286 -4.006 -13.917 0.053 +ATOM 39 CA ALA B 10 16.213 -4.946 -9.594 0.000 +ATOM 40 CB ALA B 10 15.428 -4.789 -9.365 0.041 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2938.45 ENERGY -2.11905E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.124 0.564 0.398 0.070 +ATOM 3 CA ALA A 2 3.928 -3.810 0.000 0.016 +ATOM 4 CB ALA A 2 3.376 -4.280 0.174 0.012 +ATOM 5 CA ALA A 3 4.948 -3.895 -3.618 0.012 +ATOM 6 CB ALA A 3 5.123 -3.340 -4.060 0.024 +ATOM 7 CA ALA A 4 7.950 -5.968 -2.470 0.005 +ATOM 8 CB ALA A 4 8.140 -5.559 -1.898 0.047 +ATOM 9 CA ALA A 5 5.576 -8.492 -0.942 0.034 +ATOM 10 CB ALA A 5 5.401 -8.745 -0.245 0.120 +ATOM 11 CA ALA A 6 3.729 -8.569 -4.316 0.033 +ATOM 12 CB ALA A 6 3.396 -8.047 -4.691 0.040 +ATOM 13 CA ALA A 7 7.161 -9.069 -5.980 0.012 +ATOM 14 CB ALA A 7 7.816 -8.910 -6.229 0.011 +ATOM 15 CA ALA A 8 8.055 -11.692 -3.441 0.012 +ATOM 16 CB ALA A 8 8.070 -11.276 -2.868 0.047 +ATOM 17 CA ALA A 9 4.617 -13.180 -4.064 0.003 +ATOM 18 CB ALA A 9 3.955 -12.844 -4.182 0.009 +ATOM 19 CA ALA A 10 5.490 -14.185 -7.611 0.004 +ATOM 20 CB ALA A 10 5.441 -14.393 -8.364 0.077 +TER +ATOM 21 CA ALA B 1 10.050 -13.656 -10.123 0.022 +ATOM 22 CB ALA B 1 9.445 -13.998 -10.381 0.047 +ATOM 23 CA ALA B 2 10.694 -10.053 -11.298 0.048 +ATOM 24 CB ALA B 2 10.852 -9.949 -10.624 0.004 +ATOM 25 CA ALA B 3 11.026 -9.510 -14.976 0.023 +ATOM 26 CB ALA B 3 10.783 -9.556 -15.654 0.093 +ATOM 27 CA ALA B 4 8.112 -7.116 -15.227 0.015 +ATOM 28 CB ALA B 4 7.685 -6.538 -15.337 0.068 +ATOM 29 CA ALA B 5 10.257 -4.071 -15.970 0.072 +ATOM 30 CB ALA B 5 10.205 -3.491 -16.351 0.083 +ATOM 31 CA ALA B 6 9.716 -2.490 -12.620 0.007 +ATOM 32 CB ALA B 6 9.140 -2.231 -12.175 0.030 +ATOM 33 CA ALA B 7 11.807 -5.001 -10.617 0.062 +ATOM 34 CB ALA B 7 11.377 -5.544 -10.341 0.021 +ATOM 35 CA ALA B 8 14.407 -5.548 -13.354 0.008 +ATOM 36 CB ALA B 8 14.114 -5.463 -14.008 0.026 +ATOM 37 CA ALA B 9 16.586 -2.481 -12.539 0.019 +ATOM 38 CB ALA B 9 16.895 -1.885 -12.779 0.053 +ATOM 39 CA ALA B 10 15.443 -2.275 -8.902 0.000 +ATOM 40 CB ALA B 10 14.840 -2.341 -9.191 0.102 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2946.58 ENERGY -2.54264E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +HELIX 2 H2 ALA 16 D 22 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.057 0.425 0.518 0.021 +ATOM 3 CA ALA A 2 4.137 -3.738 0.000 0.020 +ATOM 4 CB ALA A 2 3.905 -4.468 -0.039 0.031 +ATOM 5 CA ALA A 3 5.364 -3.846 -3.629 0.038 +ATOM 6 CB ALA A 3 5.621 -3.269 -3.972 0.024 +ATOM 7 CA ALA A 4 8.352 -5.812 -2.322 0.007 +ATOM 8 CB ALA A 4 8.005 -5.730 -1.621 0.040 +ATOM 9 CA ALA A 5 6.348 -8.891 -1.404 0.023 +ATOM 10 CB ALA A 5 5.863 -8.917 -0.799 0.033 +ATOM 11 CA ALA A 6 4.444 -8.595 -4.650 0.010 +ATOM 12 CB ALA A 6 4.065 -7.972 -4.798 0.026 +ATOM 13 CA ALA A 7 7.655 -9.249 -6.443 0.006 +ATOM 14 CB ALA A 7 8.295 -9.026 -6.797 0.098 +ATOM 15 CA ALA A 8 8.209 -12.283 -4.256 0.003 +ATOM 16 CB ALA A 8 8.409 -12.242 -3.524 0.050 +ATOM 17 CA ALA A 9 4.613 -13.247 -4.723 0.028 +ATOM 18 CB ALA A 9 4.121 -12.858 -4.371 0.005 +ATOM 19 CA ALA A 10 5.185 -13.445 -8.511 0.011 +ATOM 20 CB ALA A 10 5.033 -12.726 -8.690 0.067 +TER +ATOM 21 CA ALA B 1 9.596 -12.714 -10.707 0.027 +ATOM 22 CB ALA B 1 8.936 -13.008 -10.951 0.019 +ATOM 23 CA ALA B 2 10.355 -9.005 -10.824 0.024 +ATOM 24 CB ALA B 2 10.796 -8.443 -10.658 0.184 +ATOM 25 CA ALA B 3 10.539 -8.330 -14.577 0.045 +ATOM 26 CB ALA B 3 10.240 -8.633 -15.083 0.084 +ATOM 27 CA ALA B 4 8.327 -5.299 -14.535 0.091 +ATOM 28 CB ALA B 4 8.195 -5.421 -13.804 0.047 +ATOM 29 CA ALA B 5 11.211 -2.952 -15.448 0.011 +ATOM 30 CB ALA B 5 11.637 -2.740 -15.965 0.036 +ATOM 31 CA ALA B 6 10.465 -0.814 -12.317 0.019 +ATOM 32 CB ALA B 6 9.907 -0.539 -11.890 0.051 +ATOM 33 CA ALA B 7 11.856 -3.651 -10.234 0.013 +ATOM 34 CB ALA B 7 11.660 -4.165 -9.756 0.097 +ATOM 35 CA ALA B 8 14.799 -3.843 -12.663 0.020 +ATOM 36 CB ALA B 8 14.691 -3.988 -13.319 0.016 +ATOM 37 CA ALA B 9 15.684 -0.270 -11.715 0.043 +ATOM 38 CB ALA B 9 15.525 0.404 -11.818 0.058 +ATOM 39 CA ALA B 10 14.997 -1.259 -8.117 0.000 +ATOM 40 CB ALA B 10 14.261 -1.556 -7.983 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2956.58 ENERGY -2.14135E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.064 +ATOM 2 CB ALA A 1 4.207 0.500 0.334 0.003 +ATOM 3 CA ALA A 2 3.924 -3.779 0.000 0.013 +ATOM 4 CB ALA A 2 3.248 -4.074 0.345 0.085 +ATOM 5 CA ALA A 3 5.615 -3.853 -3.375 0.028 +ATOM 6 CB ALA A 3 5.900 -3.426 -3.881 0.027 +ATOM 7 CA ALA A 4 8.344 -6.013 -1.829 0.004 +ATOM 8 CB ALA A 4 8.646 -5.862 -1.209 0.030 +ATOM 9 CA ALA A 5 5.710 -7.845 0.119 0.021 +ATOM 10 CB ALA A 5 5.496 -7.679 0.813 0.057 +ATOM 11 CA ALA A 6 3.878 -8.536 -3.107 0.016 +ATOM 12 CB ALA A 6 3.364 -8.105 -3.334 0.022 +ATOM 13 CA ALA A 7 7.158 -8.894 -5.059 0.020 +ATOM 14 CB ALA A 7 6.785 -8.224 -5.086 0.030 +ATOM 15 CA ALA A 8 7.921 -11.951 -2.931 0.006 +ATOM 16 CB ALA A 8 8.039 -11.927 -2.191 0.078 +ATOM 17 CA ALA A 9 4.300 -12.931 -3.514 0.021 +ATOM 18 CB ALA A 9 3.573 -12.799 -3.143 0.029 +ATOM 19 CA ALA A 10 5.080 -13.140 -7.254 0.012 +ATOM 20 CB ALA A 10 5.434 -12.664 -7.733 0.004 +TER +ATOM 21 CA ALA B 1 9.514 -13.575 -9.790 0.037 +ATOM 22 CB ALA B 1 9.118 -14.124 -9.815 0.046 +ATOM 23 CA ALA B 2 9.805 -9.856 -9.081 0.009 +ATOM 24 CB ALA B 2 10.313 -9.302 -9.115 0.018 +ATOM 25 CA ALA B 3 9.109 -9.022 -12.668 0.025 +ATOM 26 CB ALA B 3 8.683 -9.586 -12.809 0.027 +ATOM 27 CA ALA B 4 8.478 -5.570 -14.099 0.003 +ATOM 28 CB ALA B 4 8.133 -5.083 -13.694 0.047 +ATOM 29 CA ALA B 5 11.032 -2.845 -14.949 0.001 +ATOM 30 CB ALA B 5 11.247 -2.324 -15.367 0.023 +ATOM 31 CA ALA B 6 10.420 -0.807 -11.822 0.031 +ATOM 32 CB ALA B 6 9.885 -0.389 -11.451 0.031 +ATOM 33 CA ALA B 7 10.527 -3.950 -9.636 0.050 +ATOM 34 CB ALA B 7 10.137 -4.634 -9.625 0.010 +ATOM 35 CA ALA B 8 14.371 -4.008 -9.620 0.013 +ATOM 36 CB ALA B 8 14.630 -4.668 -9.837 0.035 +ATOM 37 CA ALA B 9 14.619 -0.484 -10.908 0.044 +ATOM 38 CB ALA B 9 14.097 0.051 -11.048 0.027 +ATOM 39 CA ALA B 10 15.278 0.781 -7.375 0.000 +ATOM 40 CB ALA B 10 14.644 0.984 -7.197 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2966.58 ENERGY -3.05534E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +HELIX 2 H2 ALA 16 D 22 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.125 0.059 0.703 0.029 +ATOM 3 CA ALA A 2 4.555 -3.648 0.000 0.041 +ATOM 4 CB ALA A 2 4.010 -4.134 0.207 0.004 +ATOM 5 CA ALA A 3 6.032 -3.317 -3.452 0.014 +ATOM 6 CB ALA A 3 6.456 -2.706 -3.646 0.082 +ATOM 7 CA ALA A 4 8.740 -5.924 -2.773 0.022 +ATOM 8 CB ALA A 4 9.203 -5.965 -2.233 0.024 +ATOM 9 CA ALA A 5 6.102 -8.555 -1.997 0.022 +ATOM 10 CB ALA A 5 5.735 -8.244 -1.474 0.032 +ATOM 11 CA ALA A 6 3.994 -7.213 -4.815 0.031 +ATOM 12 CB ALA A 6 3.914 -6.681 -4.310 0.022 +ATOM 13 CA ALA A 7 7.087 -7.675 -7.022 0.002 +ATOM 14 CB ALA A 7 7.520 -7.104 -6.932 0.046 +ATOM 15 CA ALA A 8 7.913 -10.944 -5.250 0.022 +ATOM 16 CB ALA A 8 8.277 -10.691 -4.695 0.005 +ATOM 17 CA ALA A 9 4.514 -12.424 -6.117 0.039 +ATOM 18 CB ALA A 9 3.841 -12.542 -5.878 0.008 +ATOM 19 CA ALA A 10 5.455 -12.097 -9.703 0.055 +ATOM 20 CB ALA A 10 5.941 -11.606 -10.054 0.146 +TER +ATOM 21 CA ALA B 1 9.352 -11.705 -12.669 0.021 +ATOM 22 CB ALA B 1 9.328 -12.129 -13.231 0.095 +ATOM 23 CA ALA B 2 8.639 -8.091 -11.535 0.020 +ATOM 24 CB ALA B 2 8.871 -7.505 -11.052 0.051 +ATOM 25 CA ALA B 3 9.474 -5.464 -14.209 0.005 +ATOM 26 CB ALA B 3 9.481 -5.581 -14.963 0.033 +ATOM 27 CA ALA B 4 8.557 -1.753 -13.929 0.060 +ATOM 28 CB ALA B 4 8.507 -1.324 -13.320 0.058 +ATOM 29 CA ALA B 5 11.966 -0.180 -13.876 0.041 +ATOM 30 CB ALA B 5 12.520 0.183 -14.252 0.018 +ATOM 31 CA ALA B 6 10.841 2.294 -11.195 0.011 +ATOM 32 CB ALA B 6 10.181 2.646 -11.073 0.039 +ATOM 33 CA ALA B 7 10.419 -0.561 -8.689 0.008 +ATOM 34 CB ALA B 7 10.106 -1.256 -8.881 0.169 +ATOM 35 CA ALA B 8 14.095 -1.465 -9.211 0.011 +ATOM 36 CB ALA B 8 14.465 -2.094 -9.426 0.047 +ATOM 37 CA ALA B 9 15.066 2.163 -9.405 0.047 +ATOM 38 CB ALA B 9 14.540 2.716 -9.759 0.080 +ATOM 39 CA ALA B 10 14.338 2.449 -5.698 0.000 +ATOM 40 CB ALA B 10 13.979 2.971 -5.388 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2976.58 ENERGY -2.15524E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 3.945 0.498 0.593 0.010 +ATOM 3 CA ALA A 2 6.277 -2.800 0.000 0.033 +ATOM 4 CB ALA A 2 6.160 -3.460 0.205 0.045 +ATOM 5 CA ALA A 3 6.880 -4.465 -3.386 0.025 +ATOM 6 CB ALA A 3 6.959 -3.931 -3.903 0.019 +ATOM 7 CA ALA A 4 9.346 -6.961 -1.951 0.021 +ATOM 8 CB ALA A 4 9.889 -7.096 -1.544 0.025 +ATOM 9 CA ALA A 5 6.618 -9.122 -0.609 0.023 +ATOM 10 CB ALA A 5 6.269 -9.033 0.073 0.007 +ATOM 11 CA ALA A 6 4.881 -9.165 -3.957 0.008 +ATOM 12 CB ALA A 6 4.387 -8.584 -4.151 0.027 +ATOM 13 CA ALA A 7 8.191 -10.206 -5.668 0.006 +ATOM 14 CB ALA A 7 8.817 -10.003 -5.480 0.013 +ATOM 15 CA ALA A 8 8.612 -12.920 -3.071 0.031 +ATOM 16 CB ALA A 8 9.041 -12.659 -2.502 0.018 +ATOM 17 CA ALA A 9 4.917 -13.882 -3.554 0.007 +ATOM 18 CB ALA A 9 4.239 -13.589 -3.430 0.096 +ATOM 19 CA ALA A 10 5.662 -15.966 -6.630 0.022 +ATOM 20 CB ALA A 10 6.016 -15.740 -7.189 0.081 +TER +ATOM 21 CA ALA B 1 10.849 -15.714 -10.656 0.015 +ATOM 22 CB ALA B 1 10.430 -16.311 -11.001 0.134 +ATOM 23 CA ALA B 2 9.386 -12.234 -11.303 0.039 +ATOM 24 CB ALA B 2 9.695 -11.599 -11.093 0.082 +ATOM 25 CA ALA B 3 9.891 -9.903 -14.283 0.025 +ATOM 26 CB ALA B 3 9.566 -10.125 -14.889 0.066 +ATOM 27 CA ALA B 4 9.833 -6.425 -12.889 0.055 +ATOM 28 CB ALA B 4 9.747 -6.024 -12.285 0.008 +ATOM 29 CA ALA B 5 12.724 -4.164 -13.940 0.004 +ATOM 30 CB ALA B 5 12.840 -4.051 -14.656 0.035 +ATOM 31 CA ALA B 6 10.827 -1.019 -12.726 0.018 +ATOM 32 CB ALA B 6 10.074 -1.012 -12.744 0.069 +ATOM 33 CA ALA B 7 11.129 -1.797 -9.085 0.008 +ATOM 34 CB ALA B 7 10.762 -2.162 -8.543 0.045 +ATOM 35 CA ALA B 8 14.462 -3.540 -9.607 0.031 +ATOM 36 CB ALA B 8 14.779 -3.683 -10.229 0.096 +ATOM 37 CA ALA B 9 16.378 -0.371 -8.650 0.018 +ATOM 38 CB ALA B 9 16.601 0.032 -9.173 0.156 +ATOM 39 CA ALA B 10 14.491 -0.229 -5.355 0.000 +ATOM 40 CB ALA B 10 13.805 0.087 -5.646 0.096 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2986.58 ENERGY -2.79497E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.086 0.663 0.291 0.037 +ATOM 3 CA ALA A 2 5.069 -3.555 0.000 0.029 +ATOM 4 CB ALA A 2 4.873 -4.133 0.466 0.005 +ATOM 5 CA ALA A 3 5.434 -5.307 -3.355 0.032 +ATOM 6 CB ALA A 3 5.295 -4.759 -3.895 0.026 +ATOM 7 CA ALA A 4 8.194 -7.263 -1.638 0.010 +ATOM 8 CB ALA A 4 8.772 -7.011 -1.306 0.029 +ATOM 9 CA ALA A 5 5.520 -9.284 0.134 0.017 +ATOM 10 CB ALA A 5 5.397 -9.373 0.869 0.055 +ATOM 11 CA ALA A 6 3.842 -9.768 -3.224 0.002 +ATOM 12 CB ALA A 6 3.592 -9.165 -3.636 0.033 +ATOM 13 CA ALA A 7 6.803 -11.802 -4.317 0.032 +ATOM 14 CB ALA A 7 7.406 -11.418 -4.255 0.099 +ATOM 15 CA ALA A 8 6.798 -13.718 -1.052 0.006 +ATOM 16 CB ALA A 8 6.767 -13.458 -0.361 0.080 +ATOM 17 CA ALA A 9 3.394 -15.257 -1.793 0.005 +ATOM 18 CB ALA A 9 3.063 -14.649 -1.956 0.015 +ATOM 19 CA ALA A 10 4.930 -16.692 -5.009 0.008 +ATOM 20 CB ALA A 10 5.207 -16.384 -5.686 0.060 +TER +ATOM 21 CA ALA B 1 8.069 -17.230 -8.607 0.031 +ATOM 22 CB ALA B 1 7.778 -17.400 -9.272 0.126 +ATOM 23 CA ALA B 2 9.313 -13.712 -9.285 0.019 +ATOM 24 CB ALA B 2 9.771 -13.587 -8.752 0.005 +ATOM 25 CA ALA B 3 9.192 -12.194 -12.784 0.031 +ATOM 26 CB ALA B 3 8.510 -12.299 -13.075 0.220 +ATOM 27 CA ALA B 4 8.602 -8.754 -11.429 0.004 +ATOM 28 CB ALA B 4 8.389 -8.503 -10.700 0.041 +ATOM 29 CA ALA B 5 11.127 -6.659 -13.439 0.088 +ATOM 30 CB ALA B 5 11.204 -6.676 -14.200 0.062 +ATOM 31 CA ALA B 6 9.002 -3.633 -12.738 0.042 +ATOM 32 CB ALA B 6 8.337 -3.559 -13.011 0.057 +ATOM 33 CA ALA B 7 9.784 -3.982 -9.033 0.032 +ATOM 34 CB ALA B 7 9.460 -4.450 -8.521 0.006 +ATOM 35 CA ALA B 8 13.370 -3.219 -9.845 0.047 +ATOM 36 CB ALA B 8 13.362 -3.374 -10.629 0.111 +ATOM 37 CA ALA B 9 13.435 -0.504 -7.235 0.042 +ATOM 38 CB ALA B 9 13.045 0.099 -7.371 0.111 +ATOM 39 CA ALA B 10 14.058 -3.054 -4.465 0.000 +ATOM 40 CB ALA B 10 13.963 -3.230 -3.717 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 2995.63 ENERGY -2.24133E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 4.305 0.295 0.454 0.077 +ATOM 3 CA ALA A 2 3.714 -3.844 0.000 0.011 +ATOM 4 CB ALA A 2 3.140 -4.366 -0.017 0.069 +ATOM 5 CA ALA A 3 5.074 -3.733 -3.483 0.002 +ATOM 6 CB ALA A 3 5.643 -3.270 -3.638 0.090 +ATOM 7 CA ALA A 4 7.129 -6.917 -2.829 0.002 +ATOM 8 CB ALA A 4 7.863 -7.057 -2.641 0.010 +ATOM 9 CA ALA A 5 4.098 -8.776 -1.411 0.001 +ATOM 10 CB ALA A 5 4.059 -8.673 -0.682 0.004 +ATOM 11 CA ALA A 6 2.295 -8.623 -4.771 0.021 +ATOM 12 CB ALA A 6 1.789 -8.206 -5.181 0.012 +ATOM 13 CA ALA A 7 5.666 -9.507 -6.315 0.003 +ATOM 14 CB ALA A 7 6.376 -9.220 -6.132 0.068 +ATOM 15 CA ALA A 8 5.903 -12.422 -3.909 0.001 +ATOM 16 CB ALA A 8 6.192 -12.663 -3.301 0.021 +ATOM 17 CA ALA A 9 2.669 -13.834 -5.321 0.012 +ATOM 18 CB ALA A 9 2.324 -13.252 -5.108 0.053 +ATOM 19 CA ALA A 10 3.491 -13.926 -8.946 0.015 +ATOM 20 CB ALA A 10 3.870 -13.397 -9.245 0.040 +TER +ATOM 21 CA ALA B 1 5.780 -12.592 -12.696 0.003 +ATOM 22 CB ALA B 1 5.376 -11.955 -12.865 0.059 +ATOM 23 CA ALA B 2 7.846 -10.284 -10.432 0.078 +ATOM 24 CB ALA B 2 8.343 -10.652 -9.999 0.034 +ATOM 25 CA ALA B 3 9.210 -8.382 -13.435 0.001 +ATOM 26 CB ALA B 3 9.023 -8.246 -14.183 0.017 +ATOM 27 CA ALA B 4 6.892 -5.358 -12.809 0.014 +ATOM 28 CB ALA B 4 6.807 -5.602 -12.129 0.038 +ATOM 29 CA ALA B 5 9.685 -3.030 -13.843 0.019 +ATOM 30 CB ALA B 5 9.710 -3.192 -14.537 0.016 +ATOM 31 CA ALA B 6 8.031 0.047 -12.281 0.027 +ATOM 32 CB ALA B 6 7.549 0.408 -12.641 0.030 +ATOM 33 CA ALA B 7 8.556 -1.434 -8.801 0.026 +ATOM 34 CB ALA B 7 8.794 -1.943 -8.296 0.013 +ATOM 35 CA ALA B 8 11.383 1.113 -8.120 0.060 +ATOM 36 CB ALA B 8 11.628 1.704 -8.459 0.109 +ATOM 37 CA ALA B 9 10.708 0.977 -4.435 0.027 +ATOM 38 CB ALA B 9 10.062 0.612 -4.462 0.058 +ATOM 39 CA ALA B 10 13.691 -1.332 -3.749 0.000 +ATOM 40 CB ALA B 10 14.172 -1.371 -3.178 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3005.63 ENERGY -2.29021E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.261 0.156 0.557 0.053 +ATOM 3 CA ALA A 2 3.955 -3.807 0.000 0.016 +ATOM 4 CB ALA A 2 3.555 -4.396 0.082 0.046 +ATOM 5 CA ALA A 3 4.908 -3.694 -3.693 0.000 +ATOM 6 CB ALA A 3 5.276 -3.830 -4.334 0.019 +ATOM 7 CA ALA A 4 6.986 -6.795 -3.066 0.054 +ATOM 8 CB ALA A 4 7.472 -6.942 -2.462 0.071 +ATOM 9 CA ALA A 5 3.803 -8.813 -2.359 0.037 +ATOM 10 CB ALA A 5 3.714 -9.036 -1.710 0.031 +ATOM 11 CA ALA A 6 2.138 -7.051 -5.286 0.023 +ATOM 12 CB ALA A 6 2.140 -6.382 -5.232 0.110 +ATOM 13 CA ALA A 7 5.162 -7.557 -7.482 0.004 +ATOM 14 CB ALA A 7 5.914 -7.467 -7.573 0.010 +ATOM 15 CA ALA A 8 5.834 -11.021 -6.143 0.019 +ATOM 16 CB ALA A 8 6.244 -11.241 -5.645 0.059 +ATOM 17 CA ALA A 9 2.213 -11.843 -6.694 0.032 +ATOM 18 CB ALA A 9 1.561 -11.740 -6.294 0.001 +ATOM 19 CA ALA A 10 2.409 -10.333 -10.184 0.052 +ATOM 20 CB ALA A 10 2.883 -9.818 -10.267 0.013 +TER +ATOM 21 CA ALA B 1 4.869 -8.734 -14.407 0.018 +ATOM 22 CB ALA B 1 4.238 -8.643 -14.852 0.042 +ATOM 23 CA ALA B 2 7.289 -7.991 -11.594 0.016 +ATOM 24 CB ALA B 2 7.726 -8.368 -11.182 0.053 +ATOM 25 CA ALA B 3 9.188 -5.834 -14.036 0.015 +ATOM 26 CB ALA B 3 9.269 -6.037 -14.784 0.041 +ATOM 27 CA ALA B 4 7.790 -2.707 -12.438 0.053 +ATOM 28 CB ALA B 4 7.221 -2.756 -11.914 0.139 +ATOM 29 CA ALA B 5 10.102 0.212 -12.171 0.019 +ATOM 30 CB ALA B 5 10.483 0.217 -12.817 0.051 +ATOM 31 CA ALA B 6 7.390 2.298 -10.344 0.036 +ATOM 32 CB ALA B 6 6.678 2.207 -10.488 0.042 +ATOM 33 CA ALA B 7 7.713 0.179 -7.260 0.023 +ATOM 34 CB ALA B 7 8.053 -0.464 -7.455 0.050 +ATOM 35 CA ALA B 8 8.994 3.051 -5.159 0.008 +ATOM 36 CB ALA B 8 8.818 3.705 -4.968 0.103 +ATOM 37 CA ALA B 9 9.393 1.095 -1.892 0.027 +ATOM 38 CB ALA B 9 8.747 0.650 -2.001 0.060 +ATOM 39 CA ALA B 10 13.064 0.635 -2.688 0.000 +ATOM 40 CB ALA B 10 13.071 0.123 -2.197 0.010 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3015.63 ENERGY -2.24846E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 3.820 0.750 0.175 0.053 +ATOM 3 CA ALA A 2 3.889 -3.825 0.000 0.020 +ATOM 4 CB ALA A 2 3.413 -4.373 -0.134 0.033 +ATOM 5 CA ALA A 3 5.127 -3.939 -3.576 0.019 +ATOM 6 CB ALA A 3 5.295 -3.206 -3.690 0.040 +ATOM 7 CA ALA A 4 7.405 -6.910 -2.992 0.033 +ATOM 8 CB ALA A 4 7.995 -7.216 -2.762 0.039 +ATOM 9 CA ALA A 5 4.531 -8.844 -1.632 0.020 +ATOM 10 CB ALA A 5 4.171 -8.627 -1.001 0.158 +ATOM 11 CA ALA A 6 2.514 -7.569 -4.553 0.027 +ATOM 12 CB ALA A 6 2.658 -6.829 -4.691 0.062 +ATOM 13 CA ALA A 7 5.403 -8.555 -6.854 0.012 +ATOM 14 CB ALA A 7 6.035 -8.570 -6.578 0.061 +ATOM 15 CA ALA A 8 4.760 -12.201 -6.021 0.011 +ATOM 16 CB ALA A 8 4.966 -12.812 -5.651 0.107 +ATOM 17 CA ALA A 9 1.039 -11.541 -6.302 0.020 +ATOM 18 CB ALA A 9 0.469 -11.406 -5.875 0.030 +ATOM 19 CA ALA A 10 1.283 -11.057 -10.030 0.018 +ATOM 20 CB ALA A 10 1.852 -10.748 -10.298 0.097 +TER +ATOM 21 CA ALA B 1 3.887 -11.379 -13.532 0.031 +ATOM 22 CB ALA B 1 3.443 -11.430 -14.121 0.033 +ATOM 23 CA ALA B 2 6.894 -9.274 -12.687 0.028 +ATOM 24 CB ALA B 2 7.464 -9.514 -12.334 0.013 +ATOM 25 CA ALA B 3 9.546 -7.188 -14.421 0.008 +ATOM 26 CB ALA B 3 9.362 -7.074 -15.119 0.085 +ATOM 27 CA ALA B 4 8.787 -4.235 -12.168 0.026 +ATOM 28 CB ALA B 4 8.496 -4.178 -11.477 0.058 +ATOM 29 CA ALA B 5 9.996 -0.770 -11.050 0.003 +ATOM 30 CB ALA B 5 10.549 -0.317 -11.481 0.025 +ATOM 31 CA ALA B 6 6.430 0.176 -9.927 0.006 +ATOM 32 CB ALA B 6 5.942 -0.102 -10.364 0.011 +ATOM 33 CA ALA B 7 7.812 -1.104 -6.675 0.009 +ATOM 34 CB ALA B 7 8.511 -1.258 -6.636 0.009 +ATOM 35 CA ALA B 8 7.536 2.534 -5.472 0.006 +ATOM 36 CB ALA B 8 7.118 3.121 -5.324 0.050 +ATOM 37 CA ALA B 9 7.889 1.519 -1.792 0.042 +ATOM 38 CB ALA B 9 7.625 1.069 -1.344 0.047 +ATOM 39 CA ALA B 10 11.532 0.513 -2.362 0.000 +ATOM 40 CB ALA B 10 11.511 -0.038 -1.878 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3025.63 ENERGY -3.41782E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 3.814 0.749 0.080 0.083 +ATOM 3 CA ALA A 2 3.814 -3.808 0.000 0.011 +ATOM 4 CB ALA A 2 3.681 -4.534 0.044 0.007 +ATOM 5 CA ALA A 3 4.666 -3.797 -3.763 0.029 +ATOM 6 CB ALA A 3 4.961 -3.273 -4.181 0.041 +ATOM 7 CA ALA A 4 7.074 -6.691 -3.111 0.014 +ATOM 8 CB ALA A 4 7.863 -6.625 -3.094 0.010 +ATOM 9 CA ALA A 5 4.076 -8.673 -1.882 0.022 +ATOM 10 CB ALA A 5 3.569 -8.850 -1.371 0.030 +ATOM 11 CA ALA A 6 1.893 -7.258 -4.668 0.018 +ATOM 12 CB ALA A 6 1.773 -6.732 -5.113 0.169 +ATOM 13 CA ALA A 7 4.311 -8.633 -7.252 0.015 +ATOM 14 CB ALA A 7 4.826 -8.336 -7.637 0.105 +ATOM 15 CA ALA A 8 5.019 -11.718 -5.243 0.041 +ATOM 16 CB ALA A 8 5.016 -11.702 -4.497 0.065 +ATOM 17 CA ALA A 9 1.305 -12.431 -4.952 0.013 +ATOM 18 CB ALA A 9 0.878 -11.994 -4.481 0.007 +ATOM 19 CA ALA A 10 1.295 -13.018 -8.698 0.026 +ATOM 20 CB ALA A 10 1.944 -12.623 -8.695 0.007 +TER +ATOM 21 CA ALA B 1 5.321 -14.728 -13.528 0.073 +ATOM 22 CB ALA B 1 5.256 -14.671 -14.252 0.047 +ATOM 23 CA ALA B 2 5.628 -11.183 -12.197 0.028 +ATOM 24 CB ALA B 2 5.458 -10.729 -11.689 0.052 +ATOM 25 CA ALA B 3 8.900 -9.933 -13.669 0.116 +ATOM 26 CB ALA B 3 9.284 -9.888 -14.318 0.105 +ATOM 27 CA ALA B 4 7.733 -6.489 -12.407 0.006 +ATOM 28 CB ALA B 4 7.427 -6.761 -11.789 0.148 +ATOM 29 CA ALA B 5 9.903 -3.365 -12.818 0.043 +ATOM 30 CB ALA B 5 10.364 -3.279 -13.388 0.005 +ATOM 31 CA ALA B 6 7.007 -1.174 -11.595 0.025 +ATOM 32 CB ALA B 6 6.416 -1.021 -11.356 0.035 +ATOM 33 CA ALA B 7 8.063 -1.758 -8.001 0.003 +ATOM 34 CB ALA B 7 8.779 -1.906 -7.786 0.123 +ATOM 35 CA ALA B 8 8.236 2.026 -7.609 0.016 +ATOM 36 CB ALA B 8 7.638 2.504 -7.707 0.054 +ATOM 37 CA ALA B 9 7.930 1.870 -3.812 0.020 +ATOM 38 CB ALA B 9 7.542 1.555 -3.264 0.020 +ATOM 39 CA ALA B 10 11.641 1.127 -3.542 0.000 +ATOM 40 CB ALA B 10 11.927 0.482 -3.239 0.153 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3035.63 ENERGY -3.17595E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 3.853 0.324 0.658 0.009 +ATOM 3 CA ALA A 2 3.824 -3.797 0.000 0.023 +ATOM 4 CB ALA A 2 3.456 -3.849 0.679 0.026 +ATOM 5 CA ALA A 3 3.720 -3.850 -3.790 0.003 +ATOM 6 CB ALA A 3 3.840 -3.316 -4.275 0.068 +ATOM 7 CA ALA A 4 6.143 -6.753 -3.767 0.014 +ATOM 8 CB ALA A 4 6.874 -6.609 -3.877 0.060 +ATOM 9 CA ALA A 5 3.611 -8.620 -1.636 0.007 +ATOM 10 CB ALA A 5 3.429 -8.015 -1.254 0.017 +ATOM 11 CA ALA A 6 0.866 -8.484 -4.274 0.032 +ATOM 12 CB ALA A 6 0.463 -7.886 -4.321 0.006 +ATOM 13 CA ALA A 7 3.440 -8.996 -7.014 0.041 +ATOM 14 CB ALA A 7 4.104 -8.926 -7.354 0.186 +ATOM 15 CA ALA A 8 4.683 -12.042 -5.135 0.014 +ATOM 16 CB ALA A 8 4.978 -12.116 -4.430 0.047 +ATOM 17 CA ALA A 9 1.102 -13.004 -4.286 0.002 +ATOM 18 CB ALA A 9 0.751 -12.884 -3.729 0.118 +ATOM 19 CA ALA A 10 0.379 -13.987 -7.956 0.013 +ATOM 20 CB ALA A 10 0.660 -13.573 -8.490 0.038 +TER +ATOM 21 CA ALA B 1 5.586 -18.345 -12.147 0.023 +ATOM 22 CB ALA B 1 5.686 -18.759 -12.733 0.131 +ATOM 23 CA ALA B 2 4.830 -14.562 -11.988 0.018 +ATOM 24 CB ALA B 2 4.279 -14.407 -11.567 0.095 +ATOM 25 CA ALA B 3 6.686 -11.263 -12.358 0.009 +ATOM 26 CB ALA B 3 7.232 -11.369 -12.896 0.090 +ATOM 27 CA ALA B 4 6.682 -7.442 -12.336 0.029 +ATOM 28 CB ALA B 4 6.266 -7.020 -11.877 0.012 +ATOM 29 CA ALA B 5 9.560 -5.315 -13.746 0.040 +ATOM 30 CB ALA B 5 9.895 -5.257 -14.450 0.018 +ATOM 31 CA ALA B 6 7.724 -2.077 -12.893 0.011 +ATOM 32 CB ALA B 6 7.126 -1.732 -12.591 0.105 +ATOM 33 CA ALA B 7 8.404 -2.165 -9.092 0.033 +ATOM 34 CB ALA B 7 9.123 -2.419 -8.831 0.025 +ATOM 35 CA ALA B 8 8.359 1.590 -8.490 0.008 +ATOM 36 CB ALA B 8 7.807 1.749 -8.970 0.087 +ATOM 37 CA ALA B 9 7.490 1.251 -4.796 0.002 +ATOM 38 CB ALA B 9 6.881 0.917 -4.544 0.034 +ATOM 39 CA ALA B 10 11.107 1.471 -3.569 0.000 +ATOM 40 CB ALA B 10 11.687 0.966 -3.553 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3041.19 ENERGY -2.72733E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.177 0.513 0.318 0.007 +ATOM 3 CA ALA A 2 3.630 -3.780 0.000 0.015 +ATOM 4 CB ALA A 2 3.358 -4.485 0.133 0.074 +ATOM 5 CA ALA A 3 2.667 -3.560 -3.664 0.006 +ATOM 6 CB ALA A 3 2.683 -2.811 -3.906 0.044 +ATOM 7 CA ALA A 4 5.333 -6.159 -4.339 0.005 +ATOM 8 CB ALA A 4 5.776 -6.733 -4.394 0.025 +ATOM 9 CA ALA A 5 3.806 -8.505 -1.862 0.017 +ATOM 10 CB ALA A 5 4.031 -8.717 -1.148 0.036 +ATOM 11 CA ALA A 6 0.628 -8.525 -3.884 0.029 +ATOM 12 CB ALA A 6 0.194 -7.917 -3.863 0.042 +ATOM 13 CA ALA A 7 2.615 -9.210 -7.057 0.076 +ATOM 14 CB ALA A 7 3.193 -8.681 -7.265 0.086 +ATOM 15 CA ALA A 8 4.056 -12.300 -5.421 0.016 +ATOM 16 CB ALA A 8 4.520 -12.264 -4.854 0.084 +ATOM 17 CA ALA A 9 0.559 -13.348 -4.303 0.005 +ATOM 18 CB ALA A 9 -0.016 -12.999 -4.442 0.090 +ATOM 19 CA ALA A 10 -0.004 -14.484 -7.893 0.017 +ATOM 20 CB ALA A 10 0.373 -13.897 -8.194 0.020 +TER +ATOM 21 CA ALA B 1 5.472 -18.635 -11.567 0.024 +ATOM 22 CB ALA B 1 5.937 -18.531 -12.178 0.050 +ATOM 23 CA ALA B 2 4.438 -14.967 -11.343 0.019 +ATOM 24 CB ALA B 2 4.292 -14.847 -10.638 0.038 +ATOM 25 CA ALA B 3 6.174 -12.082 -13.181 0.022 +ATOM 26 CB ALA B 3 6.017 -12.057 -13.984 0.096 +ATOM 27 CA ALA B 4 5.941 -8.409 -12.336 0.013 +ATOM 28 CB ALA B 4 5.903 -8.219 -11.656 0.088 +ATOM 29 CA ALA B 5 8.720 -6.209 -13.774 0.020 +ATOM 30 CB ALA B 5 8.758 -6.382 -14.461 0.054 +ATOM 31 CA ALA B 6 7.916 -2.650 -12.848 0.016 +ATOM 32 CB ALA B 6 7.312 -2.652 -13.292 0.124 +ATOM 33 CA ALA B 7 8.459 -2.099 -9.170 0.021 +ATOM 34 CB ALA B 7 9.050 -2.405 -8.872 0.092 +ATOM 35 CA ALA B 8 8.123 1.721 -8.757 0.002 +ATOM 36 CB ALA B 8 8.198 2.312 -9.171 0.147 +ATOM 37 CA ALA B 9 6.966 1.292 -5.150 0.010 +ATOM 38 CB ALA B 9 6.565 0.694 -5.310 0.016 +ATOM 39 CA ALA B 10 10.530 1.599 -3.808 0.000 +ATOM 40 CB ALA B 10 10.798 0.931 -3.911 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3049.35 ENERGY -1.76183E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.122 0.486 0.553 0.016 +ATOM 3 CA ALA A 2 4.008 -3.819 0.000 0.004 +ATOM 4 CB ALA A 2 3.941 -4.196 0.608 0.028 +ATOM 5 CA ALA A 3 2.368 -4.031 -3.431 0.025 +ATOM 6 CB ALA A 3 2.529 -3.655 -4.070 0.022 +ATOM 7 CA ALA A 4 5.192 -6.372 -4.552 0.017 +ATOM 8 CB ALA A 4 5.691 -5.837 -4.858 0.030 +ATOM 9 CA ALA A 5 4.358 -8.911 -1.818 0.022 +ATOM 10 CB ALA A 5 4.121 -8.946 -1.084 0.046 +ATOM 11 CA ALA A 6 0.693 -8.349 -2.679 0.018 +ATOM 12 CB ALA A 6 0.469 -7.685 -2.818 0.027 +ATOM 13 CA ALA A 7 1.250 -10.005 -6.076 0.029 +ATOM 14 CB ALA A 7 1.201 -9.450 -6.483 0.025 +ATOM 15 CA ALA A 8 3.653 -12.639 -4.587 0.040 +ATOM 16 CB ALA A 8 4.104 -12.184 -4.202 0.031 +ATOM 17 CA ALA A 9 0.753 -14.802 -3.395 0.005 +ATOM 18 CB ALA A 9 0.286 -14.197 -3.261 0.042 +ATOM 19 CA ALA A 10 -0.111 -15.652 -6.996 0.030 +ATOM 20 CB ALA A 10 0.200 -15.351 -7.656 0.017 +TER +ATOM 21 CA ALA B 1 4.966 -19.551 -9.303 0.008 +ATOM 22 CB ALA B 1 4.379 -19.204 -9.787 0.167 +ATOM 23 CA ALA B 2 4.526 -15.749 -9.760 0.005 +ATOM 24 CB ALA B 2 4.267 -15.213 -9.246 0.073 +ATOM 25 CA ALA B 3 6.767 -14.066 -12.309 0.008 +ATOM 26 CB ALA B 3 7.116 -14.190 -12.903 0.053 +ATOM 27 CA ALA B 4 5.265 -10.715 -11.395 0.008 +ATOM 28 CB ALA B 4 4.826 -10.832 -10.803 0.095 +ATOM 29 CA ALA B 5 8.263 -8.790 -12.657 0.026 +ATOM 30 CB ALA B 5 8.419 -9.260 -13.248 0.049 +ATOM 31 CA ALA B 6 7.902 -5.073 -12.687 0.024 +ATOM 32 CB ALA B 6 7.505 -4.462 -12.684 0.055 +ATOM 33 CA ALA B 7 8.406 -2.747 -9.686 0.047 +ATOM 34 CB ALA B 7 8.988 -3.072 -9.503 0.126 +ATOM 35 CA ALA B 8 8.425 1.022 -9.367 0.042 +ATOM 36 CB ALA B 8 7.887 1.327 -9.859 0.044 +ATOM 37 CA ALA B 9 6.693 0.849 -5.980 0.038 +ATOM 38 CB ALA B 9 6.461 0.193 -5.753 0.032 +ATOM 39 CA ALA B 10 10.072 0.979 -4.242 0.000 +ATOM 40 CB ALA B 10 10.777 0.912 -3.999 0.002 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3059.35 ENERGY -2.42674E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.309 -0.159 0.566 0.031 +ATOM 3 CA ALA A 2 3.911 -3.811 0.000 0.022 +ATOM 4 CB ALA A 2 3.708 -4.065 0.735 0.013 +ATOM 5 CA ALA A 3 1.535 -4.088 -2.946 0.005 +ATOM 6 CB ALA A 3 1.668 -3.413 -3.319 0.055 +ATOM 7 CA ALA A 4 3.988 -6.471 -4.634 0.004 +ATOM 8 CB ALA A 4 4.660 -6.265 -4.920 0.074 +ATOM 9 CA ALA A 5 4.122 -8.506 -1.443 0.024 +ATOM 10 CB ALA A 5 4.753 -8.186 -1.286 0.087 +ATOM 11 CA ALA A 6 0.376 -8.529 -1.674 0.011 +ATOM 12 CB ALA A 6 0.085 -7.831 -1.601 0.003 +ATOM 13 CA ALA A 7 0.569 -9.376 -5.334 0.013 +ATOM 14 CB ALA A 7 0.872 -8.890 -5.772 0.051 +ATOM 15 CA ALA A 8 2.908 -12.231 -4.492 0.006 +ATOM 16 CB ALA A 8 3.583 -12.006 -4.403 0.054 +ATOM 17 CA ALA A 9 0.027 -13.752 -2.507 0.005 +ATOM 18 CB ALA A 9 -0.220 -13.096 -2.287 0.029 +ATOM 19 CA ALA A 10 -0.408 -16.240 -5.354 0.025 +ATOM 20 CB ALA A 10 0.110 -16.524 -5.853 0.010 +TER +ATOM 21 CA ALA B 1 3.401 -20.151 -7.194 0.070 +ATOM 22 CB ALA B 1 2.921 -20.201 -7.718 0.056 +ATOM 23 CA ALA B 2 3.837 -16.482 -7.975 0.005 +ATOM 24 CB ALA B 2 3.994 -16.324 -7.269 0.026 +ATOM 25 CA ALA B 3 5.834 -14.633 -10.726 0.029 +ATOM 26 CB ALA B 3 5.863 -15.120 -11.133 0.098 +ATOM 27 CA ALA B 4 5.280 -10.911 -11.139 0.015 +ATOM 28 CB ALA B 4 4.587 -10.857 -11.289 0.079 +ATOM 29 CA ALA B 5 8.085 -8.795 -9.763 0.028 +ATOM 30 CB ALA B 5 8.804 -8.668 -10.020 0.066 +ATOM 31 CA ALA B 6 7.346 -5.908 -12.207 0.024 +ATOM 32 CB ALA B 6 6.753 -5.861 -12.619 0.092 +ATOM 33 CA ALA B 7 6.851 -3.498 -9.253 0.049 +ATOM 34 CB ALA B 7 6.788 -3.595 -8.500 0.037 +ATOM 35 CA ALA B 8 7.752 0.204 -9.589 0.023 +ATOM 36 CB ALA B 8 7.576 0.341 -10.372 0.091 +ATOM 37 CA ALA B 9 6.355 0.870 -6.097 0.050 +ATOM 38 CB ALA B 9 6.015 0.364 -5.626 0.012 +ATOM 39 CA ALA B 10 9.876 1.057 -4.700 0.000 +ATOM 40 CB ALA B 10 10.002 0.303 -4.646 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3069.35 ENERGY -1.22077E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.350 0.312 0.439 0.036 +ATOM 3 CA ALA A 2 3.965 -3.797 0.000 0.007 +ATOM 4 CB ALA A 2 3.856 -4.453 0.231 0.090 +ATOM 5 CA ALA A 3 1.675 -3.892 -3.017 0.021 +ATOM 6 CB ALA A 3 1.593 -3.197 -2.769 0.013 +ATOM 7 CA ALA A 4 4.311 -5.550 -5.083 0.001 +ATOM 8 CB ALA A 4 4.924 -5.297 -4.755 0.035 +ATOM 9 CA ALA A 5 4.228 -8.634 -2.818 0.005 +ATOM 10 CB ALA A 5 4.872 -8.804 -2.703 0.029 +ATOM 11 CA ALA A 6 0.479 -8.155 -2.589 0.009 +ATOM 12 CB ALA A 6 0.258 -7.566 -2.250 0.069 +ATOM 13 CA ALA A 7 0.415 -8.372 -6.361 0.009 +ATOM 14 CB ALA A 7 0.291 -8.086 -7.024 0.016 +ATOM 15 CA ALA A 8 2.687 -11.352 -6.323 0.013 +ATOM 16 CB ALA A 8 3.021 -11.078 -6.929 0.042 +ATOM 17 CA ALA A 9 0.445 -12.723 -3.559 0.003 +ATOM 18 CB ALA A 9 -0.049 -12.444 -3.026 0.014 +ATOM 19 CA ALA A 10 -0.650 -15.435 -6.041 0.013 +ATOM 20 CB ALA A 10 -0.199 -15.467 -6.605 0.007 +TER +ATOM 21 CA ALA B 1 3.286 -18.861 -8.663 0.046 +ATOM 22 CB ALA B 1 3.085 -19.257 -9.305 0.097 +ATOM 23 CA ALA B 2 4.149 -15.240 -9.539 0.030 +ATOM 24 CB ALA B 2 4.092 -14.864 -8.904 0.086 +ATOM 25 CA ALA B 3 5.518 -13.156 -12.435 0.020 +ATOM 26 CB ALA B 3 5.252 -13.358 -13.092 0.071 +ATOM 27 CA ALA B 4 5.468 -9.529 -11.731 0.038 +ATOM 28 CB ALA B 4 4.889 -9.538 -11.203 0.018 +ATOM 29 CA ALA B 5 8.385 -7.807 -10.037 0.008 +ATOM 30 CB ALA B 5 9.081 -7.543 -9.911 0.049 +ATOM 31 CA ALA B 6 8.015 -4.497 -11.944 0.001 +ATOM 32 CB ALA B 6 7.429 -4.612 -12.329 0.095 +ATOM 33 CA ALA B 7 5.821 -2.574 -9.449 0.064 +ATOM 34 CB ALA B 7 5.551 -2.622 -8.760 0.077 +ATOM 35 CA ALA B 8 7.047 0.951 -9.381 0.009 +ATOM 36 CB ALA B 8 6.540 1.196 -9.881 0.040 +ATOM 37 CA ALA B 9 6.190 1.535 -5.782 0.022 +ATOM 38 CB ALA B 9 5.742 1.187 -5.447 0.021 +ATOM 39 CA ALA B 10 9.870 1.602 -4.826 0.000 +ATOM 40 CB ALA B 10 10.383 1.137 -5.111 0.047 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3079.35 ENERGY -2.36606E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.471 0.171 0.318 0.051 +ATOM 3 CA ALA A 2 3.964 -3.848 0.000 0.028 +ATOM 4 CB ALA A 2 3.774 -4.248 0.647 0.047 +ATOM 5 CA ALA A 3 1.239 -4.998 -2.386 0.000 +ATOM 6 CB ALA A 3 0.895 -4.420 -2.715 0.083 +ATOM 7 CA ALA A 4 3.476 -7.949 -3.181 0.043 +ATOM 8 CB ALA A 4 3.859 -7.498 -3.590 0.045 +ATOM 9 CA ALA A 5 3.386 -9.058 0.410 0.021 +ATOM 10 CB ALA A 5 3.764 -8.608 0.806 0.109 +ATOM 11 CA ALA A 6 -0.386 -9.182 0.247 0.021 +ATOM 12 CB ALA A 6 -0.443 -8.444 0.343 0.028 +ATOM 13 CA ALA A 7 -0.058 -10.771 -3.189 0.012 +ATOM 14 CB ALA A 7 0.050 -10.584 -3.879 0.099 +ATOM 15 CA ALA A 8 2.437 -13.317 -1.839 0.005 +ATOM 16 CB ALA A 8 3.122 -13.159 -2.065 0.080 +ATOM 17 CA ALA A 9 0.460 -13.754 1.315 0.011 +ATOM 18 CB ALA A 9 0.054 -13.152 1.484 0.074 +ATOM 19 CA ALA A 10 -1.626 -16.430 -0.330 0.007 +ATOM 20 CB ALA A 10 -1.613 -16.949 -0.905 0.081 +TER +ATOM 21 CA ALA B 1 2.963 -20.549 -1.213 0.029 +ATOM 22 CB ALA B 1 2.458 -20.732 -1.780 0.016 +ATOM 23 CA ALA B 2 3.340 -17.476 -3.461 0.017 +ATOM 24 CB ALA B 2 3.902 -17.146 -3.126 0.051 +ATOM 25 CA ALA B 3 5.348 -17.820 -6.619 0.043 +ATOM 26 CB ALA B 3 5.624 -18.035 -7.229 0.046 +ATOM 27 CA ALA B 4 4.578 -14.294 -7.910 0.052 +ATOM 28 CB ALA B 4 4.245 -13.679 -7.682 0.026 +ATOM 29 CA ALA B 5 7.999 -12.751 -7.313 0.007 +ATOM 30 CB ALA B 5 8.570 -12.987 -7.659 0.030 +ATOM 31 CA ALA B 6 7.170 -9.642 -9.280 0.006 +ATOM 32 CB ALA B 6 6.598 -10.069 -9.684 0.034 +ATOM 33 CA ALA B 7 6.696 -5.983 -8.423 0.032 +ATOM 34 CB ALA B 7 7.238 -5.926 -8.086 0.106 +ATOM 35 CA ALA B 8 5.216 -2.828 -9.952 0.034 +ATOM 36 CB ALA B 8 4.632 -2.605 -10.391 0.063 +ATOM 37 CA ALA B 9 4.918 -1.324 -6.550 0.091 +ATOM 38 CB ALA B 9 4.706 -1.662 -5.913 0.019 +ATOM 39 CA ALA B 10 8.660 -1.113 -6.014 0.000 +ATOM 40 CB ALA B 10 9.105 -1.668 -6.211 0.015 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3089.35 ENERGY -1.76210E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.235 0.176 0.587 0.078 +ATOM 3 CA ALA A 2 3.930 -3.785 0.000 0.015 +ATOM 4 CB ALA A 2 4.268 -3.893 0.601 0.117 +ATOM 5 CA ALA A 3 1.106 -6.245 -0.666 0.014 +ATOM 6 CB ALA A 3 0.788 -5.950 -1.230 0.037 +ATOM 7 CA ALA A 4 3.194 -9.007 0.717 0.017 +ATOM 8 CB ALA A 4 3.901 -9.315 0.491 0.031 +ATOM 9 CA ALA A 5 2.977 -7.348 4.095 0.028 +ATOM 10 CB ALA A 5 3.179 -6.674 4.392 0.037 +ATOM 11 CA ALA A 6 -0.738 -7.800 4.258 0.007 +ATOM 12 CB ALA A 6 -0.833 -7.082 3.855 0.058 +ATOM 13 CA ALA A 7 -0.333 -11.517 3.510 0.014 +ATOM 14 CB ALA A 7 -0.587 -11.371 2.846 0.029 +ATOM 15 CA ALA A 8 2.536 -11.942 5.946 0.035 +ATOM 16 CB ALA A 8 3.179 -11.775 6.137 0.073 +ATOM 17 CA ALA A 9 0.337 -11.150 8.935 0.008 +ATOM 18 CB ALA A 9 -0.128 -10.591 8.956 0.002 +ATOM 19 CA ALA A 10 -2.022 -14.002 8.024 0.008 +ATOM 20 CB ALA A 10 -1.901 -14.529 7.583 0.062 +TER +ATOM 21 CA ALA B 1 2.428 -18.765 9.651 0.010 +ATOM 22 CB ALA B 1 2.427 -19.519 9.552 0.008 +ATOM 23 CA ALA B 2 3.979 -17.221 6.527 0.007 +ATOM 24 CB ALA B 2 4.227 -16.689 6.052 0.033 +ATOM 25 CA ALA B 3 4.278 -19.651 3.577 0.015 +ATOM 26 CB ALA B 3 4.154 -20.354 3.366 0.084 +ATOM 27 CA ALA B 4 4.789 -16.851 1.130 0.020 +ATOM 28 CB ALA B 4 4.465 -16.233 0.856 0.110 +ATOM 29 CA ALA B 5 7.945 -15.147 0.022 0.003 +ATOM 30 CB ALA B 5 8.431 -15.448 -0.467 0.004 +ATOM 31 CA ALA B 6 6.364 -13.988 -3.269 0.043 +ATOM 32 CB ALA B 6 5.685 -14.244 -3.692 0.083 +ATOM 33 CA ALA B 7 6.209 -10.229 -2.885 0.069 +ATOM 34 CB ALA B 7 6.873 -9.924 -2.573 0.060 +ATOM 35 CA ALA B 8 4.941 -9.387 -6.391 0.016 +ATOM 36 CB ALA B 8 4.526 -9.558 -7.081 0.030 +ATOM 37 CA ALA B 9 3.963 -5.799 -5.238 0.004 +ATOM 38 CB ALA B 9 3.638 -5.624 -4.629 0.108 +ATOM 39 CA ALA B 10 7.569 -4.891 -4.546 0.000 +ATOM 40 CB ALA B 10 8.171 -5.211 -4.375 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3099.35 ENERGY -1.90993E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.086 +ATOM 2 CB ALA A 1 4.279 0.202 0.575 0.006 +ATOM 3 CA ALA A 2 3.856 -3.822 0.000 0.027 +ATOM 4 CB ALA A 2 4.470 -4.075 0.278 0.096 +ATOM 5 CA ALA A 3 1.051 -6.357 0.033 0.060 +ATOM 6 CB ALA A 3 0.537 -6.168 -0.369 0.060 +ATOM 7 CA ALA A 4 3.344 -9.142 1.279 0.015 +ATOM 8 CB ALA A 4 3.808 -9.584 0.867 0.024 +ATOM 9 CA ALA A 5 3.561 -7.343 4.543 0.026 +ATOM 10 CB ALA A 5 3.851 -6.659 4.586 0.047 +ATOM 11 CA ALA A 6 -0.182 -7.615 5.014 0.020 +ATOM 12 CB ALA A 6 -0.901 -7.329 4.880 0.097 +ATOM 13 CA ALA A 7 0.295 -11.270 4.082 0.009 +ATOM 14 CB ALA A 7 0.491 -11.357 3.309 0.083 +ATOM 15 CA ALA A 8 2.628 -11.708 7.047 0.018 +ATOM 16 CB ALA A 8 3.239 -11.399 7.165 0.019 +ATOM 17 CA ALA A 9 -0.165 -10.455 9.221 0.009 +ATOM 18 CB ALA A 9 -0.779 -10.069 8.955 0.023 +ATOM 19 CA ALA A 10 -2.281 -13.469 8.107 0.027 +ATOM 20 CB ALA A 10 -1.780 -13.667 7.557 0.051 +TER +ATOM 21 CA ALA B 1 2.548 -20.014 10.128 0.023 +ATOM 22 CB ALA B 1 2.371 -20.704 9.915 0.112 +ATOM 23 CA ALA B 2 3.312 -18.076 6.986 0.009 +ATOM 24 CB ALA B 2 3.690 -17.506 6.672 0.043 +ATOM 25 CA ALA B 3 5.261 -19.814 4.216 0.005 +ATOM 26 CB ALA B 3 5.263 -20.397 3.666 0.046 +ATOM 27 CA ALA B 4 4.673 -16.863 1.931 0.019 +ATOM 28 CB ALA B 4 4.694 -16.207 2.229 0.014 +ATOM 29 CA ALA B 5 7.907 -16.000 0.242 0.012 +ATOM 30 CB ALA B 5 8.310 -16.605 0.095 0.014 +ATOM 31 CA ALA B 6 6.245 -14.838 -2.996 0.017 +ATOM 32 CB ALA B 6 6.141 -14.487 -3.659 0.056 +ATOM 33 CA ALA B 7 6.042 -10.973 -2.748 0.032 +ATOM 34 CB ALA B 7 6.422 -10.445 -2.515 0.047 +ATOM 35 CA ALA B 8 5.011 -9.626 -6.109 0.004 +ATOM 36 CB ALA B 8 4.556 -10.203 -6.075 0.039 +ATOM 37 CA ALA B 9 4.296 -6.103 -4.699 0.006 +ATOM 38 CB ALA B 9 4.022 -6.029 -3.957 0.085 +ATOM 39 CA ALA B 10 8.026 -5.370 -5.104 0.000 +ATOM 40 CB ALA B 10 8.815 -5.220 -5.157 0.164 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3109.35 ENERGY -1.50971E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.146 0.507 0.469 0.079 +ATOM 3 CA ALA A 2 4.020 -3.751 0.000 0.046 +ATOM 4 CB ALA A 2 3.903 -4.221 0.516 0.054 +ATOM 5 CA ALA A 3 2.562 -5.375 -3.100 0.013 +ATOM 6 CB ALA A 3 2.138 -4.934 -3.424 0.048 +ATOM 7 CA ALA A 4 5.310 -7.982 -3.549 0.010 +ATOM 8 CB ALA A 4 5.892 -7.706 -3.764 0.023 +ATOM 9 CA ALA A 5 4.306 -9.686 -0.352 0.006 +ATOM 10 CB ALA A 5 4.195 -9.186 0.168 0.041 +ATOM 11 CA ALA A 6 0.573 -8.994 -1.006 0.027 +ATOM 12 CB ALA A 6 0.091 -8.456 -0.902 0.050 +ATOM 13 CA ALA A 7 0.838 -11.196 -4.010 0.009 +ATOM 14 CB ALA A 7 0.990 -11.699 -4.666 0.014 +ATOM 15 CA ALA A 8 3.094 -13.696 -2.214 0.004 +ATOM 16 CB ALA A 8 3.782 -13.597 -1.972 0.071 +ATOM 17 CA ALA A 9 0.735 -13.548 0.729 0.010 +ATOM 18 CB ALA A 9 0.573 -12.911 0.977 0.057 +ATOM 19 CA ALA A 10 -1.479 -16.116 -1.036 0.061 +ATOM 20 CB ALA A 10 -1.971 -15.801 -1.482 0.068 +TER +ATOM 21 CA ALA B 1 2.943 -22.578 -5.462 0.023 +ATOM 22 CB ALA B 1 2.577 -22.920 -6.015 0.108 +ATOM 23 CA ALA B 2 3.500 -19.236 -7.267 0.003 +ATOM 24 CB ALA B 2 3.094 -18.648 -7.210 0.056 +ATOM 25 CA ALA B 3 6.555 -17.487 -8.683 0.033 +ATOM 26 CB ALA B 3 6.946 -17.420 -9.371 0.039 +ATOM 27 CA ALA B 4 5.277 -14.072 -9.505 0.016 +ATOM 28 CB ALA B 4 5.097 -13.685 -8.985 0.082 +ATOM 29 CA ALA B 5 8.663 -12.606 -10.514 0.010 +ATOM 30 CB ALA B 5 9.078 -12.910 -11.063 0.025 +ATOM 31 CA ALA B 6 6.915 -9.387 -11.723 0.009 +ATOM 32 CB ALA B 6 6.488 -8.880 -12.016 0.033 +ATOM 33 CA ALA B 7 6.967 -6.174 -9.709 0.023 +ATOM 34 CB ALA B 7 7.370 -5.580 -9.312 0.056 +ATOM 35 CA ALA B 8 5.576 -2.804 -10.854 0.031 +ATOM 36 CB ALA B 8 4.886 -3.036 -11.051 0.111 +ATOM 37 CA ALA B 9 5.812 -1.454 -7.310 0.014 +ATOM 38 CB ALA B 9 5.614 -2.009 -6.917 0.049 +ATOM 39 CA ALA B 10 9.385 -0.428 -7.854 0.000 +ATOM 40 CB ALA B 10 9.758 -0.178 -7.221 0.006 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3119.35 ENERGY -1.62486E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.053 +ATOM 2 CB ALA A 1 4.161 0.172 0.672 0.035 +ATOM 3 CA ALA A 2 3.797 -3.734 0.000 0.022 +ATOM 4 CB ALA A 2 3.800 -4.395 0.286 0.051 +ATOM 5 CA ALA A 3 1.422 -5.794 -2.116 0.015 +ATOM 6 CB ALA A 3 1.029 -5.298 -2.363 0.033 +ATOM 7 CA ALA A 4 3.922 -8.622 -2.159 0.004 +ATOM 8 CB ALA A 4 4.640 -8.917 -2.121 0.026 +ATOM 9 CA ALA A 5 2.976 -9.232 1.474 0.006 +ATOM 10 CB ALA A 5 2.975 -8.658 1.911 0.043 +ATOM 11 CA ALA A 6 -0.705 -9.331 0.397 0.027 +ATOM 12 CB ALA A 6 -1.256 -8.898 0.141 0.070 +ATOM 13 CA ALA A 7 0.395 -11.756 -2.340 0.016 +ATOM 14 CB ALA A 7 0.794 -11.449 -2.800 0.029 +ATOM 15 CA ALA A 8 1.840 -14.178 0.234 0.017 +ATOM 16 CB ALA A 8 2.447 -14.580 0.582 0.038 +ATOM 17 CA ALA A 9 -0.894 -13.488 2.837 0.011 +ATOM 18 CB ALA A 9 -1.196 -12.761 2.717 0.054 +ATOM 19 CA ALA A 10 -3.186 -16.275 1.503 0.053 +ATOM 20 CB ALA A 10 -3.508 -16.278 0.880 0.002 +TER +ATOM 21 CA ALA B 1 2.795 -23.651 -3.269 0.006 +ATOM 22 CB ALA B 1 2.737 -24.112 -3.800 0.069 +ATOM 23 CA ALA B 2 2.301 -20.232 -4.905 0.022 +ATOM 24 CB ALA B 2 1.647 -19.910 -4.710 0.036 +ATOM 25 CA ALA B 3 4.614 -17.643 -6.455 0.020 +ATOM 26 CB ALA B 3 5.183 -17.715 -6.974 0.059 +ATOM 27 CA ALA B 4 3.863 -14.017 -7.471 0.011 +ATOM 28 CB ALA B 4 3.584 -13.286 -7.519 0.013 +ATOM 29 CA ALA B 5 7.351 -12.478 -7.559 0.007 +ATOM 30 CB ALA B 5 7.878 -12.975 -7.375 0.097 +ATOM 31 CA ALA B 6 6.060 -10.254 -10.412 0.002 +ATOM 32 CB ALA B 6 5.407 -10.181 -10.738 0.016 +ATOM 33 CA ALA B 7 5.807 -7.017 -8.421 0.003 +ATOM 34 CB ALA B 7 5.939 -6.417 -7.936 0.070 +ATOM 35 CA ALA B 8 4.548 -4.192 -10.653 0.032 +ATOM 36 CB ALA B 8 4.149 -4.695 -11.088 0.028 +ATOM 37 CA ALA B 9 4.731 -1.898 -7.518 0.043 +ATOM 38 CB ALA B 9 4.452 -1.804 -6.812 0.012 +ATOM 39 CA ALA B 10 8.535 -1.538 -7.701 0.000 +ATOM 40 CB ALA B 10 8.916 -1.085 -7.197 0.141 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3129.35 ENERGY -1.97448E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.234 0.226 0.641 0.070 +ATOM 3 CA ALA A 2 3.969 -3.815 0.000 0.004 +ATOM 4 CB ALA A 2 4.085 -3.924 0.777 0.009 +ATOM 5 CA ALA A 3 1.136 -5.666 -1.632 0.010 +ATOM 6 CB ALA A 3 0.735 -5.385 -2.242 0.012 +ATOM 7 CA ALA A 4 2.877 -8.897 -0.718 0.014 +ATOM 8 CB ALA A 4 3.498 -9.182 -0.810 0.072 +ATOM 9 CA ALA A 5 2.018 -8.412 2.946 0.013 +ATOM 10 CB ALA A 5 2.178 -7.680 3.134 0.047 +ATOM 11 CA ALA A 6 -1.688 -8.427 2.114 0.012 +ATOM 12 CB ALA A 6 -1.993 -8.412 1.405 0.008 +ATOM 13 CA ALA A 7 -1.261 -11.729 0.430 0.031 +ATOM 14 CB ALA A 7 -1.226 -12.186 -0.146 0.027 +ATOM 15 CA ALA A 8 0.646 -13.209 3.394 0.015 +ATOM 16 CB ALA A 8 1.265 -12.830 3.572 0.081 +ATOM 17 CA ALA A 9 -2.544 -13.794 5.278 0.020 +ATOM 18 CB ALA A 9 -2.635 -13.352 5.844 0.118 +ATOM 19 CA ALA A 10 -3.685 -16.185 2.665 0.014 +ATOM 20 CB ALA A 10 -3.633 -16.293 1.977 0.010 +TER +ATOM 21 CA ALA B 1 1.400 -22.107 0.880 0.032 +ATOM 22 CB ALA B 1 1.635 -22.749 0.508 0.061 +ATOM 23 CA ALA B 2 0.545 -19.675 -1.915 0.008 +ATOM 24 CB ALA B 2 -0.155 -19.445 -2.052 0.086 +ATOM 25 CA ALA B 3 3.525 -17.455 -2.520 0.007 +ATOM 26 CB ALA B 3 4.147 -17.389 -2.916 0.131 +ATOM 27 CA ALA B 4 2.891 -14.252 -4.433 0.002 +ATOM 28 CB ALA B 4 2.675 -13.549 -4.337 0.018 +ATOM 29 CA ALA B 5 6.187 -12.712 -5.333 0.003 +ATOM 30 CB ALA B 5 6.762 -13.157 -5.556 0.010 +ATOM 31 CA ALA B 6 4.686 -10.812 -8.312 0.030 +ATOM 32 CB ALA B 6 4.414 -11.155 -8.909 0.021 +ATOM 33 CA ALA B 7 4.212 -7.226 -7.091 0.002 +ATOM 34 CB ALA B 7 4.635 -7.354 -6.474 0.245 +ATOM 35 CA ALA B 8 4.834 -4.849 -10.018 0.038 +ATOM 36 CB ALA B 8 4.852 -5.198 -10.749 0.017 +ATOM 37 CA ALA B 9 3.441 -1.837 -8.209 0.008 +ATOM 38 CB ALA B 9 2.840 -1.924 -7.790 0.101 +ATOM 39 CA ALA B 10 6.993 -1.070 -7.081 0.000 +ATOM 40 CB ALA B 10 7.555 -0.861 -6.718 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3137.42 ENERGY -1.91444E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 3.912 0.616 0.367 0.096 +ATOM 3 CA ALA A 2 3.982 -3.783 0.000 0.015 +ATOM 4 CB ALA A 2 3.699 -4.354 0.408 0.030 +ATOM 5 CA ALA A 3 1.223 -4.804 -2.374 0.038 +ATOM 6 CB ALA A 3 1.448 -4.374 -2.889 0.074 +ATOM 7 CA ALA A 4 2.307 -8.446 -2.184 0.043 +ATOM 8 CB ALA A 4 2.752 -8.522 -2.759 0.013 +ATOM 9 CA ALA A 5 1.699 -8.464 1.599 0.027 +ATOM 10 CB ALA A 5 1.704 -8.057 2.259 0.032 +ATOM 11 CA ALA A 6 -1.940 -8.174 0.859 0.033 +ATOM 12 CB ALA A 6 -2.110 -7.438 0.604 0.005 +ATOM 13 CA ALA A 7 -1.660 -11.071 -1.502 0.012 +ATOM 14 CB ALA A 7 -1.443 -11.294 -2.182 0.020 +ATOM 15 CA ALA A 8 0.097 -13.008 1.162 0.017 +ATOM 16 CB ALA A 8 0.485 -12.562 1.639 0.020 +ATOM 17 CA ALA A 9 -3.110 -14.773 2.208 0.048 +ATOM 18 CB ALA A 9 -3.835 -14.786 2.371 0.068 +ATOM 19 CA ALA A 10 -3.657 -15.964 -1.397 0.023 +ATOM 20 CB ALA A 10 -3.210 -15.409 -1.740 0.163 +TER +ATOM 21 CA ALA B 1 0.280 -20.551 -3.200 0.043 +ATOM 22 CB ALA B 1 0.552 -21.255 -3.311 0.025 +ATOM 23 CA ALA B 2 -0.582 -17.098 -4.565 0.039 +ATOM 24 CB ALA B 2 -1.171 -16.597 -4.539 0.059 +ATOM 25 CA ALA B 3 2.721 -15.146 -4.899 0.024 +ATOM 26 CB ALA B 3 3.207 -15.725 -4.960 0.042 +ATOM 27 CA ALA B 4 2.482 -11.757 -6.552 0.001 +ATOM 28 CB ALA B 4 1.950 -11.547 -6.065 0.073 +ATOM 29 CA ALA B 5 5.746 -10.041 -7.451 0.024 +ATOM 30 CB ALA B 5 6.248 -10.358 -7.853 0.087 +ATOM 31 CA ALA B 6 4.020 -7.214 -9.227 0.004 +ATOM 32 CB ALA B 6 3.431 -7.622 -9.309 0.042 +ATOM 33 CA ALA B 7 3.289 -3.834 -7.751 0.003 +ATOM 34 CB ALA B 7 3.738 -3.697 -7.159 0.036 +ATOM 35 CA ALA B 8 5.077 -1.579 -10.298 0.017 +ATOM 36 CB ALA B 8 5.039 -1.963 -10.923 0.070 +ATOM 37 CA ALA B 9 3.778 1.594 -8.497 0.079 +ATOM 38 CB ALA B 9 3.138 2.020 -8.456 0.117 +ATOM 39 CA ALA B 10 5.609 0.672 -5.236 0.000 +ATOM 40 CB ALA B 10 5.628 1.161 -4.700 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3147.42 ENERGY -1.94183E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.236 0.497 0.237 0.134 +ATOM 3 CA ALA A 2 3.903 -3.835 0.000 0.014 +ATOM 4 CB ALA A 2 3.564 -4.337 0.516 0.020 +ATOM 5 CA ALA A 3 1.039 -4.040 -2.429 0.059 +ATOM 6 CB ALA A 3 1.035 -3.338 -2.487 0.056 +ATOM 7 CA ALA A 4 2.358 -7.341 -3.853 0.014 +ATOM 8 CB ALA A 4 2.589 -8.021 -4.149 0.013 +ATOM 9 CA ALA A 5 1.674 -9.208 -0.610 0.006 +ATOM 10 CB ALA A 5 2.138 -8.707 -0.276 0.066 +ATOM 11 CA ALA A 6 -2.059 -8.563 -1.298 0.014 +ATOM 12 CB ALA A 6 -2.367 -7.883 -0.929 0.059 +ATOM 13 CA ALA A 7 -1.507 -9.174 -4.984 0.045 +ATOM 14 CB ALA A 7 -1.197 -9.008 -5.628 0.004 +ATOM 15 CA ALA A 8 -0.221 -12.616 -4.288 0.011 +ATOM 16 CB ALA A 8 0.164 -12.822 -3.770 0.054 +ATOM 17 CA ALA A 9 -3.712 -13.406 -2.932 0.004 +ATOM 18 CB ALA A 9 -4.172 -12.847 -2.674 0.025 +ATOM 19 CA ALA A 10 -5.013 -14.093 -6.457 0.050 +ATOM 20 CB ALA A 10 -4.997 -13.549 -6.922 0.109 +TER +ATOM 21 CA ALA B 1 -0.925 -17.038 -9.311 0.003 +ATOM 22 CB ALA B 1 -0.672 -17.709 -9.176 0.004 +ATOM 23 CA ALA B 2 -0.501 -13.433 -10.652 0.025 +ATOM 24 CB ALA B 2 -0.559 -12.685 -10.778 0.070 +ATOM 25 CA ALA B 3 1.781 -11.033 -8.884 0.008 +ATOM 26 CB ALA B 3 2.489 -11.326 -8.837 0.048 +ATOM 27 CA ALA B 4 2.376 -7.312 -9.214 0.003 +ATOM 28 CB ALA B 4 1.687 -6.985 -9.328 0.079 +ATOM 29 CA ALA B 5 4.850 -4.853 -7.615 0.011 +ATOM 30 CB ALA B 5 5.565 -4.821 -7.761 0.059 +ATOM 31 CA ALA B 6 3.133 -1.863 -9.322 0.016 +ATOM 32 CB ALA B 6 2.480 -2.081 -9.646 0.029 +ATOM 33 CA ALA B 7 3.300 0.250 -6.133 0.016 +ATOM 34 CB ALA B 7 3.495 -0.168 -5.515 0.018 +ATOM 35 CA ALA B 8 5.819 3.000 -7.059 0.001 +ATOM 36 CB ALA B 8 6.218 2.794 -7.627 0.056 +ATOM 37 CA ALA B 9 3.206 5.095 -5.284 0.030 +ATOM 38 CB ALA B 9 2.619 4.676 -5.319 0.049 +ATOM 39 CA ALA B 10 4.677 4.370 -1.804 0.000 +ATOM 40 CB ALA B 10 4.121 4.572 -1.401 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3157.42 ENERGY -2.16673E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.356 0.442 0.327 0.108 +ATOM 3 CA ALA A 2 4.234 -3.762 0.000 0.006 +ATOM 4 CB ALA A 2 4.381 -4.043 0.603 0.015 +ATOM 5 CA ALA A 3 1.249 -4.199 -2.229 0.036 +ATOM 6 CB ALA A 3 0.951 -3.751 -2.639 0.018 +ATOM 7 CA ALA A 4 3.159 -6.687 -4.382 0.004 +ATOM 8 CB ALA A 4 3.910 -6.447 -4.451 0.125 +ATOM 9 CA ALA A 5 1.200 -9.527 -2.744 0.033 +ATOM 10 CB ALA A 5 1.264 -10.177 -2.363 0.007 +ATOM 11 CA ALA A 6 -1.964 -7.329 -2.969 0.011 +ATOM 12 CB ALA A 6 -1.814 -6.874 -2.417 0.014 +ATOM 13 CA ALA A 7 -1.453 -7.063 -6.717 0.010 +ATOM 14 CB ALA A 7 -1.231 -6.475 -7.067 0.083 +ATOM 15 CA ALA A 8 -0.187 -10.662 -6.895 0.024 +ATOM 16 CB ALA A 8 0.342 -10.936 -6.414 0.037 +ATOM 17 CA ALA A 9 -3.501 -11.819 -5.472 0.043 +ATOM 18 CB ALA A 9 -3.959 -11.466 -4.980 0.015 +ATOM 19 CA ALA A 10 -5.059 -11.506 -8.902 0.035 +ATOM 20 CB ALA A 10 -5.056 -11.069 -9.482 0.055 +TER +ATOM 21 CA ALA B 1 -0.394 -12.788 -11.296 0.005 +ATOM 22 CB ALA B 1 -0.196 -13.451 -11.556 0.031 +ATOM 23 CA ALA B 2 -0.700 -9.161 -12.215 0.005 +ATOM 24 CB ALA B 2 -0.785 -8.441 -12.210 0.074 +ATOM 25 CA ALA B 3 2.395 -7.523 -10.713 0.013 +ATOM 26 CB ALA B 3 3.073 -7.510 -10.974 0.090 +ATOM 27 CA ALA B 4 2.605 -3.713 -10.128 0.007 +ATOM 28 CB ALA B 4 1.906 -3.772 -10.451 0.022 +ATOM 29 CA ALA B 5 4.544 -2.419 -7.144 0.008 +ATOM 30 CB ALA B 5 5.250 -2.491 -7.030 0.009 +ATOM 31 CA ALA B 6 3.901 1.322 -7.885 0.028 +ATOM 32 CB ALA B 6 3.483 1.465 -8.430 0.038 +ATOM 33 CA ALA B 7 2.384 1.970 -4.504 0.026 +ATOM 34 CB ALA B 7 2.276 1.379 -4.036 0.097 +ATOM 35 CA ALA B 8 5.675 3.773 -3.842 0.038 +ATOM 36 CB ALA B 8 6.188 4.098 -4.217 0.029 +ATOM 37 CA ALA B 9 4.456 6.887 -2.128 0.024 +ATOM 38 CB ALA B 9 3.711 7.150 -2.105 0.025 +ATOM 39 CA ALA B 10 4.361 4.981 1.137 0.000 +ATOM 40 CB ALA B 10 3.702 5.027 1.507 0.111 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3164.24 ENERGY -8.74868E+00 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.279 0.483 0.317 0.040 +ATOM 3 CA ALA A 2 3.582 -3.765 0.000 0.018 +ATOM 4 CB ALA A 2 3.340 -4.369 0.349 0.059 +ATOM 5 CA ALA A 3 1.027 -3.829 -2.843 0.022 +ATOM 6 CB ALA A 3 0.827 -3.264 -3.252 0.011 +ATOM 7 CA ALA A 4 2.815 -6.788 -4.456 0.024 +ATOM 8 CB ALA A 4 3.459 -7.156 -4.337 0.028 +ATOM 9 CA ALA A 5 0.532 -9.261 -2.740 0.006 +ATOM 10 CB ALA A 5 0.560 -9.489 -2.078 0.017 +ATOM 11 CA ALA A 6 -2.449 -6.993 -3.490 0.007 +ATOM 12 CB ALA A 6 -2.409 -6.284 -3.363 0.014 +ATOM 13 CA ALA A 7 -1.524 -7.022 -7.185 0.042 +ATOM 14 CB ALA A 7 -1.337 -6.403 -7.629 0.022 +ATOM 15 CA ALA A 8 -0.738 -10.713 -6.952 0.015 +ATOM 16 CB ALA A 8 -0.035 -10.805 -6.848 0.025 +ATOM 17 CA ALA A 9 -4.268 -11.605 -5.923 0.024 +ATOM 18 CB ALA A 9 -4.701 -11.213 -5.445 0.020 +ATOM 19 CA ALA A 10 -5.433 -10.951 -9.447 0.038 +ATOM 20 CB ALA A 10 -5.042 -10.339 -9.525 0.070 +TER +ATOM 21 CA ALA B 1 -1.163 -12.466 -11.749 0.023 +ATOM 22 CB ALA B 1 -0.797 -12.506 -12.379 0.023 +ATOM 23 CA ALA B 2 -0.643 -8.657 -11.947 0.008 +ATOM 24 CB ALA B 2 -1.212 -8.285 -11.633 0.107 +ATOM 25 CA ALA B 3 2.480 -6.583 -11.389 0.020 +ATOM 26 CB ALA B 3 3.026 -6.669 -11.833 0.025 +ATOM 27 CA ALA B 4 1.602 -3.222 -9.842 0.012 +ATOM 28 CB ALA B 4 1.062 -2.958 -9.413 0.018 +ATOM 29 CA ALA B 5 3.876 -1.270 -7.501 0.013 +ATOM 30 CB ALA B 5 4.504 -1.626 -7.452 0.023 +ATOM 31 CA ALA B 6 3.518 2.269 -8.860 0.016 +ATOM 32 CB ALA B 6 3.172 1.892 -9.342 0.058 +ATOM 33 CA ALA B 7 2.206 3.312 -5.374 0.120 +ATOM 34 CB ALA B 7 1.905 3.008 -4.764 0.037 +ATOM 35 CA ALA B 8 5.765 4.226 -4.396 0.030 +ATOM 36 CB ALA B 8 6.395 4.517 -4.488 0.079 +ATOM 37 CA ALA B 9 4.270 6.596 -1.915 0.089 +ATOM 38 CB ALA B 9 3.509 6.185 -2.214 0.104 +ATOM 39 CA ALA B 10 3.629 4.946 1.373 0.000 +ATOM 40 CB ALA B 10 2.770 4.846 1.416 0.064 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3174.24 ENERGY -1.53275E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 4.056 0.302 0.597 0.098 +ATOM 3 CA ALA A 2 3.887 -3.781 0.000 0.015 +ATOM 4 CB ALA A 2 3.522 -4.183 0.380 0.042 +ATOM 5 CA ALA A 3 2.186 -3.682 -3.430 0.009 +ATOM 6 CB ALA A 3 2.382 -3.241 -4.019 0.136 +ATOM 7 CA ALA A 4 3.088 -7.331 -3.969 0.008 +ATOM 8 CB ALA A 4 3.558 -7.864 -3.801 0.039 +ATOM 9 CA ALA A 5 0.992 -8.151 -0.924 0.005 +ATOM 10 CB ALA A 5 1.010 -7.764 -0.269 0.038 +ATOM 11 CA ALA A 6 -2.170 -7.066 -2.596 0.002 +ATOM 12 CB ALA A 6 -2.399 -6.417 -2.782 0.024 +ATOM 13 CA ALA A 7 -0.775 -8.481 -5.838 0.018 +ATOM 14 CB ALA A 7 -0.444 -8.110 -6.367 0.009 +ATOM 15 CA ALA A 8 -0.541 -11.855 -4.124 0.021 +ATOM 16 CB ALA A 8 -0.162 -12.046 -3.476 0.087 +ATOM 17 CA ALA A 9 -4.228 -11.596 -3.348 0.031 +ATOM 18 CB ALA A 9 -4.466 -11.015 -2.941 0.032 +ATOM 19 CA ALA A 10 -4.976 -11.095 -7.057 0.034 +ATOM 20 CB ALA A 10 -4.379 -10.635 -7.218 0.067 +TER +ATOM 21 CA ALA B 1 -0.443 -13.972 -10.506 0.011 +ATOM 22 CB ALA B 1 -0.039 -14.039 -11.160 0.011 +ATOM 23 CA ALA B 2 0.006 -10.234 -10.816 0.008 +ATOM 24 CB ALA B 2 -0.509 -10.098 -10.256 0.010 +ATOM 25 CA ALA B 3 2.808 -7.988 -9.656 0.005 +ATOM 26 CB ALA B 3 3.472 -8.145 -9.913 0.001 +ATOM 27 CA ALA B 4 2.076 -4.277 -9.977 0.011 +ATOM 28 CB ALA B 4 1.689 -4.173 -9.334 0.025 +ATOM 29 CA ALA B 5 4.972 -2.019 -9.009 0.051 +ATOM 30 CB ALA B 5 5.678 -2.152 -9.163 0.037 +ATOM 31 CA ALA B 6 3.810 0.941 -11.132 0.047 +ATOM 32 CB ALA B 6 3.514 0.394 -11.562 0.012 +ATOM 33 CA ALA B 7 3.360 3.050 -8.009 0.074 +ATOM 34 CB ALA B 7 2.872 3.054 -7.441 0.060 +ATOM 35 CA ALA B 8 6.254 4.928 -6.281 0.038 +ATOM 36 CB ALA B 8 6.728 5.399 -6.528 0.042 +ATOM 37 CA ALA B 9 5.286 6.808 -3.125 0.137 +ATOM 38 CB ALA B 9 5.146 7.292 -2.597 0.069 +ATOM 39 CA ALA B 10 2.250 4.851 -2.390 0.000 +ATOM 40 CB ALA B 10 2.549 4.250 -2.692 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3184.24 ENERGY -7.98810E+00 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.335 0.130 0.497 0.017 +ATOM 3 CA ALA A 2 3.968 -3.793 0.000 0.010 +ATOM 4 CB ALA A 2 3.509 -4.149 0.537 0.017 +ATOM 5 CA ALA A 3 2.558 -5.526 -3.109 0.015 +ATOM 6 CB ALA A 3 2.732 -5.384 -3.837 0.064 +ATOM 7 CA ALA A 4 4.056 -8.821 -1.853 0.022 +ATOM 8 CB ALA A 4 4.696 -8.506 -1.674 0.007 +ATOM 9 CA ALA A 5 1.519 -8.686 0.973 0.017 +ATOM 10 CB ALA A 5 1.486 -8.182 1.510 0.023 +ATOM 11 CA ALA A 6 -0.968 -7.024 -1.336 0.002 +ATOM 12 CB ALA A 6 -0.734 -6.446 -1.729 0.045 +ATOM 13 CA ALA A 7 -0.601 -10.071 -3.527 0.006 +ATOM 14 CB ALA A 7 -0.155 -9.761 -3.982 0.016 +ATOM 15 CA ALA A 8 -0.763 -12.319 -0.453 0.014 +ATOM 16 CB ALA A 8 -0.205 -12.349 0.003 0.046 +ATOM 17 CA ALA A 9 -4.361 -11.278 0.260 0.033 +ATOM 18 CB ALA A 9 -4.633 -10.827 0.763 0.023 +ATOM 19 CA ALA A 10 -5.253 -11.648 -3.375 0.006 +ATOM 20 CB ALA A 10 -5.116 -10.930 -3.325 0.043 +TER +ATOM 21 CA ALA B 1 0.953 -16.533 -6.212 0.024 +ATOM 22 CB ALA B 1 1.234 -16.572 -6.884 0.026 +ATOM 23 CA ALA B 2 0.390 -13.049 -7.708 0.026 +ATOM 24 CB ALA B 2 -0.231 -12.908 -7.277 0.089 +ATOM 25 CA ALA B 3 3.151 -10.651 -8.739 0.022 +ATOM 26 CB ALA B 3 3.822 -11.006 -8.814 0.031 +ATOM 27 CA ALA B 4 3.624 -7.006 -9.691 0.024 +ATOM 28 CB ALA B 4 3.287 -6.471 -9.291 0.004 +ATOM 29 CA ALA B 5 6.588 -4.582 -10.157 0.016 +ATOM 30 CB ALA B 5 7.218 -4.770 -10.487 0.073 +ATOM 31 CA ALA B 6 4.465 -2.467 -12.454 0.030 +ATOM 32 CB ALA B 6 3.875 -2.180 -12.913 0.072 +ATOM 33 CA ALA B 7 4.721 0.672 -10.186 0.019 +ATOM 34 CB ALA B 7 4.401 0.717 -9.542 0.001 +ATOM 35 CA ALA B 8 7.729 2.620 -8.982 0.048 +ATOM 36 CB ALA B 8 8.173 3.230 -9.149 0.093 +ATOM 37 CA ALA B 9 4.976 3.796 -6.573 0.010 +ATOM 38 CB ALA B 9 4.823 4.540 -6.658 0.044 +ATOM 39 CA ALA B 10 1.802 1.793 -5.726 0.000 +ATOM 40 CB ALA B 10 0.940 1.820 -5.575 0.099 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3194.24 ENERGY -1.61467E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.148 0.495 0.388 0.047 +ATOM 3 CA ALA A 2 3.827 -3.789 0.000 0.020 +ATOM 4 CB ALA A 2 3.679 -4.257 0.560 0.013 +ATOM 5 CA ALA A 3 2.597 -5.665 -3.015 0.000 +ATOM 6 CB ALA A 3 2.605 -5.501 -3.724 0.044 +ATOM 7 CA ALA A 4 3.623 -8.953 -1.376 0.003 +ATOM 8 CB ALA A 4 4.294 -9.222 -1.557 0.025 +ATOM 9 CA ALA A 5 1.441 -7.935 1.592 0.002 +ATOM 10 CB ALA A 5 1.529 -7.644 2.283 0.017 +ATOM 11 CA ALA A 6 -1.410 -7.106 -0.750 0.012 +ATOM 12 CB ALA A 6 -1.510 -6.544 -1.156 0.020 +ATOM 13 CA ALA A 7 -0.498 -9.999 -3.092 0.010 +ATOM 14 CB ALA A 7 0.110 -10.066 -3.483 0.036 +ATOM 15 CA ALA A 8 -1.024 -12.412 -0.184 0.015 +ATOM 16 CB ALA A 8 -0.532 -12.173 0.315 0.030 +ATOM 17 CA ALA A 9 -4.227 -10.569 0.751 0.002 +ATOM 18 CB ALA A 9 -4.353 -9.854 0.888 0.028 +ATOM 19 CA ALA A 10 -5.777 -11.480 -2.561 0.026 +ATOM 20 CB ALA A 10 -6.162 -11.145 -3.078 0.026 +TER +ATOM 21 CA ALA B 1 1.849 -15.520 -5.498 0.031 +ATOM 22 CB ALA B 1 2.383 -15.828 -5.950 0.030 +ATOM 23 CA ALA B 2 1.332 -12.363 -7.436 0.028 +ATOM 24 CB ALA B 2 0.678 -12.042 -7.317 0.024 +ATOM 25 CA ALA B 3 4.299 -10.515 -9.116 0.008 +ATOM 26 CB ALA B 3 4.370 -10.530 -9.861 0.081 +ATOM 27 CA ALA B 4 3.238 -7.299 -10.843 0.010 +ATOM 28 CB ALA B 4 3.064 -6.563 -10.693 0.080 +ATOM 29 CA ALA B 5 6.592 -5.611 -11.061 0.028 +ATOM 30 CB ALA B 5 7.161 -6.126 -11.140 0.022 +ATOM 31 CA ALA B 6 5.388 -3.430 -13.896 0.005 +ATOM 32 CB ALA B 6 5.033 -2.961 -14.369 0.080 +ATOM 33 CA ALA B 7 4.733 -0.796 -11.246 0.043 +ATOM 34 CB ALA B 7 4.387 -0.638 -10.660 0.027 +ATOM 35 CA ALA B 8 6.856 0.767 -8.406 0.021 +ATOM 36 CB ALA B 8 7.436 1.058 -8.312 0.190 +ATOM 37 CA ALA B 9 4.129 3.319 -7.699 0.036 +ATOM 38 CB ALA B 9 4.292 3.377 -8.431 0.085 +ATOM 39 CA ALA B 10 1.869 0.383 -6.639 0.000 +ATOM 40 CB ALA B 10 1.114 0.638 -6.440 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3204.24 ENERGY -2.78890E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.092 0.612 0.211 0.067 +ATOM 3 CA ALA A 2 3.964 -3.813 0.000 0.034 +ATOM 4 CB ALA A 2 3.678 -4.509 0.030 0.066 +ATOM 5 CA ALA A 3 2.312 -3.910 -3.387 0.006 +ATOM 6 CB ALA A 3 2.437 -3.262 -3.641 0.023 +ATOM 7 CA ALA A 4 3.198 -7.589 -3.637 0.006 +ATOM 8 CB ALA A 4 3.778 -7.884 -3.324 0.044 +ATOM 9 CA ALA A 5 0.510 -8.549 -1.160 0.003 +ATOM 10 CB ALA A 5 0.559 -8.395 -0.465 0.046 +ATOM 11 CA ALA A 6 -1.978 -6.248 -2.847 0.012 +ATOM 12 CB ALA A 6 -1.871 -5.477 -3.050 0.030 +ATOM 13 CA ALA A 7 -1.685 -8.497 -6.003 0.016 +ATOM 14 CB ALA A 7 -1.081 -8.726 -6.362 0.086 +ATOM 15 CA ALA A 8 -1.651 -11.586 -3.764 0.016 +ATOM 16 CB ALA A 8 -1.049 -11.706 -3.384 0.027 +ATOM 17 CA ALA A 9 -4.769 -10.364 -1.903 0.014 +ATOM 18 CB ALA A 9 -4.689 -9.661 -1.568 0.033 +ATOM 19 CA ALA A 10 -6.838 -10.301 -5.143 0.002 +ATOM 20 CB ALA A 10 -7.246 -9.736 -5.408 0.030 +TER +ATOM 21 CA ALA B 1 1.600 -11.603 -9.429 0.010 +ATOM 22 CB ALA B 1 1.829 -12.137 -9.885 0.084 +ATOM 23 CA ALA B 2 1.258 -8.049 -10.714 0.017 +ATOM 24 CB ALA B 2 1.224 -7.764 -10.066 0.040 +ATOM 25 CA ALA B 3 4.362 -6.491 -12.244 0.027 +ATOM 26 CB ALA B 3 4.809 -6.423 -12.832 0.106 +ATOM 27 CA ALA B 4 3.578 -2.996 -13.314 0.028 +ATOM 28 CB ALA B 4 2.912 -2.707 -12.952 0.067 +ATOM 29 CA ALA B 5 7.018 -1.451 -12.757 0.026 +ATOM 30 CB ALA B 5 7.569 -1.977 -12.889 0.174 +ATOM 31 CA ALA B 6 6.498 2.194 -13.804 0.005 +ATOM 32 CB ALA B 6 6.792 2.560 -14.436 0.008 +ATOM 33 CA ALA B 7 3.494 2.546 -11.519 0.011 +ATOM 34 CB ALA B 7 3.033 1.936 -11.473 0.060 +ATOM 35 CA ALA B 8 5.821 1.694 -8.657 0.007 +ATOM 36 CB ALA B 8 6.455 1.922 -8.612 0.039 +ATOM 37 CA ALA B 9 3.716 3.633 -6.203 0.009 +ATOM 38 CB ALA B 9 3.355 4.250 -6.031 0.020 +ATOM 39 CA ALA B 10 0.272 2.073 -6.592 0.000 +ATOM 40 CB ALA B 10 -0.366 2.150 -6.373 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3214.24 ENERGY -1.22755E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.250 0.042 0.558 0.042 +ATOM 3 CA ALA A 2 3.708 -3.852 0.000 0.027 +ATOM 4 CB ALA A 2 3.230 -4.031 0.563 0.009 +ATOM 5 CA ALA A 3 2.128 -3.555 -3.538 0.009 +ATOM 6 CB ALA A 3 2.499 -3.023 -4.006 0.018 +ATOM 7 CA ALA A 4 2.298 -7.248 -3.987 0.008 +ATOM 8 CB ALA A 4 2.801 -7.728 -4.267 0.010 +ATOM 9 CA ALA A 5 0.628 -7.516 -0.582 0.017 +ATOM 10 CB ALA A 5 0.855 -7.248 0.057 0.023 +ATOM 11 CA ALA A 6 -2.475 -5.749 -1.841 0.016 +ATOM 12 CB ALA A 6 -2.540 -5.038 -1.845 0.092 +ATOM 13 CA ALA A 7 -2.069 -7.351 -5.221 0.024 +ATOM 14 CB ALA A 7 -1.611 -7.071 -5.718 0.019 +ATOM 15 CA ALA A 8 -1.950 -10.795 -3.683 0.001 +ATOM 16 CB ALA A 8 -1.251 -10.542 -3.411 0.014 +ATOM 17 CA ALA A 9 -5.333 -10.021 -2.126 0.005 +ATOM 18 CB ALA A 9 -5.382 -9.489 -1.558 0.025 +ATOM 19 CA ALA A 10 -6.953 -10.101 -5.610 0.009 +ATOM 20 CB ALA A 10 -7.323 -9.606 -6.020 0.015 +TER +ATOM 21 CA ALA B 1 0.085 -10.206 -9.802 0.010 +ATOM 22 CB ALA B 1 0.103 -10.621 -10.311 0.142 +ATOM 23 CA ALA B 2 1.424 -6.743 -10.696 0.044 +ATOM 24 CB ALA B 2 1.002 -6.257 -10.430 0.054 +ATOM 25 CA ALA B 3 4.978 -6.127 -11.880 0.017 +ATOM 26 CB ALA B 3 5.477 -6.311 -12.334 0.031 +ATOM 27 CA ALA B 4 5.044 -2.454 -13.165 0.064 +ATOM 28 CB ALA B 4 4.341 -2.189 -13.149 0.105 +ATOM 29 CA ALA B 5 6.441 -0.020 -10.642 0.012 +ATOM 30 CB ALA B 5 7.023 -0.034 -10.261 0.048 +ATOM 31 CA ALA B 6 4.805 2.778 -12.517 0.009 +ATOM 32 CB ALA B 6 4.756 2.880 -13.289 0.034 +ATOM 33 CA ALA B 7 2.320 3.107 -9.757 0.004 +ATOM 34 CB ALA B 7 1.652 3.257 -9.306 0.048 +ATOM 35 CA ALA B 8 5.116 2.552 -7.312 0.010 +ATOM 36 CB ALA B 8 5.625 2.997 -7.513 0.042 +ATOM 37 CA ALA B 9 3.467 4.778 -4.743 0.040 +ATOM 38 CB ALA B 9 3.361 5.527 -4.879 0.015 +ATOM 39 CA ALA B 10 0.110 2.911 -5.311 0.000 +ATOM 40 CB ALA B 10 -0.641 2.869 -5.444 0.049 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3224.24 ENERGY -9.35269E+00 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.037 +ATOM 2 CB ALA A 1 4.058 0.391 0.528 0.018 +ATOM 3 CA ALA A 2 3.898 -3.804 0.000 0.029 +ATOM 4 CB ALA A 2 3.595 -4.266 0.361 0.036 +ATOM 5 CA ALA A 3 0.999 -5.079 -2.055 0.011 +ATOM 6 CB ALA A 3 0.447 -5.058 -2.577 0.048 +ATOM 7 CA ALA A 4 2.187 -8.612 -1.503 0.038 +ATOM 8 CB ALA A 4 2.842 -8.248 -1.503 0.039 +ATOM 9 CA ALA A 5 0.422 -8.688 1.865 0.003 +ATOM 10 CB ALA A 5 0.792 -8.452 2.453 0.011 +ATOM 11 CA ALA A 6 -2.247 -6.512 0.316 0.011 +ATOM 12 CB ALA A 6 -1.863 -6.012 0.718 0.004 +ATOM 13 CA ALA A 7 -2.706 -9.219 -2.403 0.007 +ATOM 14 CB ALA A 7 -2.143 -9.506 -2.859 0.046 +ATOM 15 CA ALA A 8 -2.776 -11.962 0.169 0.022 +ATOM 16 CB ALA A 8 -2.186 -12.199 0.538 0.026 +ATOM 17 CA ALA A 9 -6.200 -10.755 1.361 0.010 +ATOM 18 CB ALA A 9 -5.934 -10.138 1.716 0.021 +ATOM 19 CA ALA A 10 -7.851 -11.790 -1.900 0.004 +ATOM 20 CB ALA A 10 -8.194 -11.522 -2.491 0.021 +TER +ATOM 21 CA ALA B 1 -0.430 -13.747 -5.582 0.011 +ATOM 22 CB ALA B 1 -0.593 -14.386 -6.056 0.044 +ATOM 23 CA ALA B 2 1.395 -10.691 -6.800 0.004 +ATOM 24 CB ALA B 2 1.614 -10.137 -6.319 0.048 +ATOM 25 CA ALA B 3 4.346 -11.643 -8.814 0.004 +ATOM 26 CB ALA B 3 4.133 -12.316 -8.932 0.072 +ATOM 27 CA ALA B 4 4.746 -8.321 -10.760 0.006 +ATOM 28 CB ALA B 4 4.459 -8.120 -11.455 0.112 +ATOM 29 CA ALA B 5 6.219 -4.907 -9.882 0.016 +ATOM 30 CB ALA B 5 6.999 -4.818 -10.048 0.054 +ATOM 31 CA ALA B 6 4.580 -2.203 -11.965 0.002 +ATOM 32 CB ALA B 6 4.588 -2.090 -12.671 0.081 +ATOM 33 CA ALA B 7 1.811 -1.870 -9.441 0.060 +ATOM 34 CB ALA B 7 1.572 -2.554 -9.199 0.206 +ATOM 35 CA ALA B 8 4.118 -0.177 -6.929 0.047 +ATOM 36 CB ALA B 8 4.714 0.160 -6.881 0.020 +ATOM 37 CA ALA B 9 1.884 2.613 -5.442 0.016 +ATOM 38 CB ALA B 9 1.890 3.203 -5.874 0.008 +ATOM 39 CA ALA B 10 -1.248 0.715 -6.276 0.000 +ATOM 40 CB ALA B 10 -1.958 0.841 -6.608 0.090 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3234.24 ENERGY -2.30339E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 3.899 0.659 0.242 0.044 +ATOM 3 CA ALA A 2 3.984 -3.841 0.000 0.004 +ATOM 4 CB ALA A 2 3.890 -4.073 0.717 0.032 +ATOM 5 CA ALA A 3 0.642 -5.021 -1.373 0.036 +ATOM 6 CB ALA A 3 0.255 -4.971 -2.014 0.053 +ATOM 7 CA ALA A 4 1.657 -8.652 -0.792 0.033 +ATOM 8 CB ALA A 4 2.337 -8.805 -1.050 0.051 +ATOM 9 CA ALA A 5 0.330 -8.365 2.738 0.004 +ATOM 10 CB ALA A 5 0.810 -8.189 3.288 0.078 +ATOM 11 CA ALA A 6 -2.896 -6.958 1.324 0.007 +ATOM 12 CB ALA A 6 -3.031 -6.317 0.959 0.027 +ATOM 13 CA ALA A 7 -3.264 -10.115 -0.817 0.040 +ATOM 14 CB ALA A 7 -2.669 -10.417 -1.155 0.036 +ATOM 15 CA ALA A 8 -3.321 -12.412 2.173 0.004 +ATOM 16 CB ALA A 8 -2.659 -12.545 2.506 0.047 +ATOM 17 CA ALA A 9 -6.175 -10.500 3.768 0.019 +ATOM 18 CB ALA A 9 -6.534 -9.899 3.974 0.043 +ATOM 19 CA ALA A 10 -8.486 -11.377 0.851 0.013 +ATOM 20 CB ALA A 10 -8.891 -11.203 0.257 0.041 +TER +ATOM 21 CA ALA B 1 0.083 -15.737 -2.147 0.035 +ATOM 22 CB ALA B 1 -0.300 -15.787 -2.763 0.053 +ATOM 23 CA ALA B 2 0.900 -12.737 -4.314 0.025 +ATOM 24 CB ALA B 2 0.896 -12.037 -4.039 0.205 +ATOM 25 CA ALA B 3 4.203 -12.801 -6.175 0.011 +ATOM 26 CB ALA B 3 4.588 -13.361 -6.551 0.171 +ATOM 27 CA ALA B 4 2.951 -10.151 -8.680 0.045 +ATOM 28 CB ALA B 4 2.212 -10.025 -8.621 0.029 +ATOM 29 CA ALA B 5 5.813 -7.840 -7.744 0.020 +ATOM 30 CB ALA B 5 6.578 -7.849 -7.987 0.088 +ATOM 31 CA ALA B 6 4.695 -5.042 -10.009 0.042 +ATOM 32 CB ALA B 6 4.597 -4.814 -10.663 0.196 +ATOM 33 CA ALA B 7 1.802 -4.495 -7.701 0.029 +ATOM 34 CB ALA B 7 1.479 -4.598 -7.026 0.064 +ATOM 35 CA ALA B 8 3.441 -1.827 -5.434 0.007 +ATOM 36 CB ALA B 8 4.097 -1.481 -5.500 0.045 +ATOM 37 CA ALA B 9 0.706 0.632 -6.321 0.039 +ATOM 38 CB ALA B 9 0.521 1.315 -6.580 0.093 +ATOM 39 CA ALA B 10 -2.296 -1.161 -7.710 0.000 +ATOM 40 CB ALA B 10 -2.967 -0.953 -7.955 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3244.24 ENERGY -2.24909E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.082 0.618 0.223 0.027 +ATOM 3 CA ALA A 2 3.949 -3.778 0.000 0.008 +ATOM 4 CB ALA A 2 3.732 -4.113 0.626 0.003 +ATOM 5 CA ALA A 3 0.851 -3.858 -2.218 0.013 +ATOM 6 CB ALA A 3 0.787 -3.145 -2.489 0.038 +ATOM 7 CA ALA A 4 1.154 -7.642 -2.863 0.015 +ATOM 8 CB ALA A 4 1.668 -7.615 -3.372 0.018 +ATOM 9 CA ALA A 5 0.634 -8.188 0.845 0.005 +ATOM 10 CB ALA A 5 0.667 -7.912 1.476 0.008 +ATOM 11 CA ALA A 6 -2.751 -6.574 0.506 0.018 +ATOM 12 CB ALA A 6 -3.143 -6.039 0.241 0.037 +ATOM 13 CA ALA A 7 -3.202 -8.871 -2.442 0.038 +ATOM 14 CB ALA A 7 -2.787 -9.058 -3.011 0.039 +ATOM 15 CA ALA A 8 -2.372 -11.595 0.076 0.017 +ATOM 16 CB ALA A 8 -1.766 -11.833 0.405 0.192 +ATOM 17 CA ALA A 9 -5.024 -10.051 2.325 0.009 +ATOM 18 CB ALA A 9 -5.024 -9.355 2.527 0.046 +ATOM 19 CA ALA A 10 -7.742 -10.590 -0.249 0.011 +ATOM 20 CB ALA A 10 -8.174 -10.013 -0.474 0.009 +TER +ATOM 21 CA ALA B 1 0.250 -15.198 -4.606 0.054 +ATOM 22 CB ALA B 1 0.922 -15.486 -4.698 0.102 +ATOM 23 CA ALA B 2 1.513 -12.263 -6.572 0.011 +ATOM 24 CB ALA B 2 1.299 -11.834 -6.024 0.069 +ATOM 25 CA ALA B 3 4.803 -11.405 -8.317 0.013 +ATOM 26 CB ALA B 3 4.984 -11.258 -9.079 0.028 +ATOM 27 CA ALA B 4 3.430 -7.940 -9.142 0.027 +ATOM 28 CB ALA B 4 2.967 -7.901 -8.568 0.022 +ATOM 29 CA ALA B 5 5.909 -6.075 -6.878 0.030 +ATOM 30 CB ALA B 5 6.458 -5.930 -6.449 0.164 +ATOM 31 CA ALA B 6 4.947 -3.229 -9.179 0.016 +ATOM 32 CB ALA B 6 4.657 -2.946 -9.743 0.009 +ATOM 33 CA ALA B 7 1.673 -2.688 -7.244 0.016 +ATOM 34 CB ALA B 7 1.417 -3.344 -7.008 0.153 +ATOM 35 CA ALA B 8 3.128 -0.040 -5.020 0.057 +ATOM 36 CB ALA B 8 3.733 -0.473 -4.938 0.030 +ATOM 37 CA ALA B 9 0.971 2.499 -6.815 0.039 +ATOM 38 CB ALA B 9 1.203 2.821 -7.419 0.013 +ATOM 39 CA ALA B 10 -1.839 -0.054 -7.077 0.000 +ATOM 40 CB ALA B 10 -2.490 0.240 -7.372 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3252.20 ENERGY -2.19426E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 3.867 0.635 0.347 0.084 +ATOM 3 CA ALA A 2 3.933 -3.755 0.000 0.002 +ATOM 4 CB ALA A 2 3.620 -4.244 0.445 0.010 +ATOM 5 CA ALA A 3 0.822 -4.169 -2.118 0.010 +ATOM 6 CB ALA A 3 0.915 -3.649 -2.544 0.057 +ATOM 7 CA ALA A 4 1.773 -7.832 -2.506 0.005 +ATOM 8 CB ALA A 4 2.398 -8.173 -2.735 0.027 +ATOM 9 CA ALA A 5 1.145 -8.255 1.216 0.026 +ATOM 10 CB ALA A 5 1.452 -7.892 1.722 0.026 +ATOM 11 CA ALA A 6 -1.855 -6.031 0.776 0.008 +ATOM 12 CB ALA A 6 -1.811 -5.330 0.603 0.015 +ATOM 13 CA ALA A 7 -2.946 -8.328 -2.110 0.005 +ATOM 14 CB ALA A 7 -2.649 -8.390 -2.793 0.020 +ATOM 15 CA ALA A 8 -1.795 -11.439 -0.248 0.031 +ATOM 16 CB ALA A 8 -1.161 -11.800 -0.042 0.019 +ATOM 17 CA ALA A 9 -3.409 -10.218 2.936 0.064 +ATOM 18 CB ALA A 9 -3.473 -9.564 3.218 0.007 +ATOM 19 CA ALA A 10 -6.771 -11.048 1.356 0.057 +ATOM 20 CB ALA A 10 -7.235 -10.549 1.108 0.101 +TER +ATOM 21 CA ALA B 1 0.909 -16.021 -3.251 0.053 +ATOM 22 CB ALA B 1 1.215 -16.661 -3.521 0.054 +ATOM 23 CA ALA B 2 1.984 -12.886 -5.027 0.086 +ATOM 24 CB ALA B 2 2.308 -12.866 -4.380 0.044 +ATOM 25 CA ALA B 3 5.166 -11.819 -7.010 0.017 +ATOM 26 CB ALA B 3 5.564 -12.455 -7.050 0.027 +ATOM 27 CA ALA B 4 3.764 -8.500 -8.238 0.055 +ATOM 28 CB ALA B 4 3.081 -8.221 -8.496 0.042 +ATOM 29 CA ALA B 5 5.494 -6.553 -5.471 0.019 +ATOM 30 CB ALA B 5 5.744 -7.087 -5.124 0.088 +ATOM 31 CA ALA B 6 6.309 -3.859 -8.016 0.019 +ATOM 32 CB ALA B 6 6.715 -3.642 -8.551 0.028 +ATOM 33 CA ALA B 7 2.605 -3.663 -7.575 0.003 +ATOM 34 CB ALA B 7 2.112 -4.076 -7.180 0.093 +ATOM 35 CA ALA B 8 3.451 -0.554 -5.523 0.013 +ATOM 36 CB ALA B 8 3.436 0.068 -5.149 0.028 +ATOM 37 CA ALA B 9 1.556 1.686 -7.947 0.008 +ATOM 38 CB ALA B 9 2.000 1.509 -8.545 0.020 +ATOM 39 CA ALA B 10 -1.965 0.346 -7.125 0.000 +ATOM 40 CB ALA B 10 -2.633 0.693 -6.988 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3261.36 ENERGY -2.47121E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.120 0.261 0.629 0.046 +ATOM 3 CA ALA A 2 3.856 -3.760 0.000 0.011 +ATOM 4 CB ALA A 2 3.315 -4.134 0.273 0.009 +ATOM 5 CA ALA A 3 0.822 -3.837 -2.307 0.010 +ATOM 6 CB ALA A 3 0.666 -3.329 -2.828 0.031 +ATOM 7 CA ALA A 4 1.712 -7.355 -3.492 0.010 +ATOM 8 CB ALA A 4 2.309 -7.532 -3.861 0.026 +ATOM 9 CA ALA A 5 1.960 -8.567 0.112 0.011 +ATOM 10 CB ALA A 5 2.280 -8.367 0.748 0.003 +ATOM 11 CA ALA A 6 -1.344 -6.880 0.896 0.019 +ATOM 12 CB ALA A 6 -1.393 -6.170 1.131 0.014 +ATOM 13 CA ALA A 7 -2.826 -8.150 -2.411 0.003 +ATOM 14 CB ALA A 7 -2.514 -7.768 -2.952 0.009 +ATOM 15 CA ALA A 8 -1.512 -11.632 -1.683 0.001 +ATOM 16 CB ALA A 8 -0.807 -11.742 -1.487 0.007 +ATOM 17 CA ALA A 9 -3.186 -11.558 1.729 0.004 +ATOM 18 CB ALA A 9 -2.959 -10.923 2.038 0.019 +ATOM 19 CA ALA A 10 -6.398 -12.965 0.289 0.006 +ATOM 20 CB ALA A 10 -7.022 -12.929 -0.118 0.015 +TER +ATOM 21 CA ALA B 1 0.329 -15.459 -5.039 0.020 +ATOM 22 CB ALA B 1 0.641 -16.157 -5.199 0.021 +ATOM 23 CA ALA B 2 1.639 -12.177 -6.322 0.003 +ATOM 24 CB ALA B 2 1.738 -11.435 -6.406 0.038 +ATOM 25 CA ALA B 3 5.250 -11.523 -7.429 0.023 +ATOM 26 CB ALA B 3 5.642 -12.122 -7.703 0.026 +ATOM 27 CA ALA B 4 4.671 -7.936 -8.528 0.037 +ATOM 28 CB ALA B 4 3.879 -7.798 -8.514 0.023 +ATOM 29 CA ALA B 5 6.570 -6.827 -5.386 0.027 +ATOM 30 CB ALA B 5 7.172 -7.015 -4.992 0.058 +ATOM 31 CA ALA B 6 7.037 -3.308 -6.615 0.015 +ATOM 32 CB ALA B 6 7.462 -3.400 -7.315 0.064 +ATOM 33 CA ALA B 7 3.403 -3.057 -7.802 0.147 +ATOM 34 CB ALA B 7 2.729 -3.294 -7.637 0.151 +ATOM 35 CA ALA B 8 3.072 0.338 -6.057 0.124 +ATOM 36 CB ALA B 8 3.614 0.542 -5.535 0.277 +ATOM 37 CA ALA B 9 0.947 3.583 -6.866 0.030 +ATOM 38 CB ALA B 9 1.452 3.723 -7.350 0.094 +ATOM 39 CA ALA B 10 -2.296 1.654 -6.734 0.000 +ATOM 40 CB ALA B 10 -2.489 2.253 -7.114 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3267.54 ENERGY -2.21574E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.178 0.570 0.228 0.020 +ATOM 3 CA ALA A 2 4.087 -3.773 0.000 0.007 +ATOM 4 CB ALA A 2 4.369 -4.167 0.588 0.010 +ATOM 5 CA ALA A 3 0.676 -4.103 -1.646 0.015 +ATOM 6 CB ALA A 3 0.250 -3.642 -2.025 0.020 +ATOM 7 CA ALA A 4 1.474 -7.630 -2.767 0.015 +ATOM 8 CB ALA A 4 2.004 -7.821 -3.224 0.008 +ATOM 9 CA ALA A 5 2.185 -8.633 0.815 0.010 +ATOM 10 CB ALA A 5 2.824 -8.338 1.097 0.096 +ATOM 11 CA ALA A 6 -1.024 -6.882 1.745 0.017 +ATOM 12 CB ALA A 6 -0.954 -6.130 1.767 0.003 +ATOM 13 CA ALA A 7 -2.816 -8.880 -0.917 0.015 +ATOM 14 CB ALA A 7 -2.648 -8.813 -1.666 0.039 +ATOM 15 CA ALA A 8 -1.112 -12.023 0.378 0.001 +ATOM 16 CB ALA A 8 -0.383 -12.151 0.507 0.029 +ATOM 17 CA ALA A 9 -2.915 -11.631 3.680 0.003 +ATOM 18 CB ALA A 9 -3.429 -11.212 4.058 0.024 +ATOM 19 CA ALA A 10 -6.095 -13.183 2.283 0.003 +ATOM 20 CB ALA A 10 -6.539 -12.823 1.783 0.005 +TER +ATOM 21 CA ALA B 1 0.478 -15.993 -2.496 0.006 +ATOM 22 CB ALA B 1 0.698 -16.582 -2.929 0.008 +ATOM 23 CA ALA B 2 1.992 -13.071 -4.389 0.040 +ATOM 24 CB ALA B 2 1.485 -12.486 -4.297 0.067 +ATOM 25 CA ALA B 3 5.619 -12.915 -5.560 0.021 +ATOM 26 CB ALA B 3 6.099 -13.446 -5.626 0.033 +ATOM 27 CA ALA B 4 5.560 -9.512 -7.270 0.007 +ATOM 28 CB ALA B 4 4.807 -9.547 -7.014 0.054 +ATOM 29 CA ALA B 5 6.413 -7.705 -4.055 0.056 +ATOM 30 CB ALA B 5 6.900 -7.642 -3.498 0.016 +ATOM 31 CA ALA B 6 7.507 -4.540 -5.961 0.010 +ATOM 32 CB ALA B 6 7.719 -4.742 -6.643 0.058 +ATOM 33 CA ALA B 7 3.782 -3.941 -6.933 0.020 +ATOM 34 CB ALA B 7 3.469 -4.701 -6.641 0.063 +ATOM 35 CA ALA B 8 3.230 -0.453 -5.814 0.008 +ATOM 36 CB ALA B 8 3.730 -0.760 -5.360 0.223 +ATOM 37 CA ALA B 9 1.259 2.256 -7.744 0.117 +ATOM 38 CB ALA B 9 1.587 2.266 -8.484 0.137 +ATOM 39 CA ALA B 10 -2.069 0.704 -7.126 0.000 +ATOM 40 CB ALA B 10 -2.488 0.431 -7.551 0.022 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3276.87 ENERGY -1.81445E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.049 0.635 0.213 0.025 +ATOM 3 CA ALA A 2 3.671 -3.794 0.000 0.025 +ATOM 4 CB ALA A 2 3.748 -4.222 0.546 0.043 +ATOM 5 CA ALA A 3 0.042 -3.755 -1.206 0.009 +ATOM 6 CB ALA A 3 -0.270 -3.252 -1.668 0.044 +ATOM 7 CA ALA A 4 0.191 -7.296 -2.554 0.008 +ATOM 8 CB ALA A 4 0.625 -7.532 -3.068 0.018 +ATOM 9 CA ALA A 5 1.677 -8.640 0.676 0.009 +ATOM 10 CB ALA A 5 2.217 -8.288 0.953 0.014 +ATOM 11 CA ALA A 6 -1.200 -7.014 2.558 0.012 +ATOM 12 CB ALA A 6 -1.432 -6.308 2.571 0.049 +ATOM 13 CA ALA A 7 -3.638 -9.118 0.470 0.011 +ATOM 14 CB ALA A 7 -3.644 -9.103 -0.267 0.004 +ATOM 15 CA ALA A 8 -1.774 -12.256 1.481 0.006 +ATOM 16 CB ALA A 8 -0.996 -12.279 1.550 0.065 +ATOM 17 CA ALA A 9 -3.105 -12.061 5.019 0.005 +ATOM 18 CB ALA A 9 -2.830 -11.426 5.308 0.007 +ATOM 19 CA ALA A 10 -6.640 -12.697 3.764 0.003 +ATOM 20 CB ALA A 10 -7.063 -12.246 3.337 0.004 +TER +ATOM 21 CA ALA B 1 0.674 -15.641 -1.308 0.000 +ATOM 22 CB ALA B 1 1.040 -16.257 -1.674 0.075 +ATOM 23 CA ALA B 2 2.557 -12.612 -2.563 0.014 +ATOM 24 CB ALA B 2 2.306 -12.347 -1.941 0.021 +ATOM 25 CA ALA B 3 5.904 -12.804 -4.212 0.015 +ATOM 26 CB ALA B 3 5.589 -13.399 -4.408 0.117 +ATOM 27 CA ALA B 4 5.087 -9.658 -6.071 0.010 +ATOM 28 CB ALA B 4 4.588 -9.746 -6.565 0.018 +ATOM 29 CA ALA B 5 5.478 -7.951 -2.799 0.044 +ATOM 30 CB ALA B 5 5.417 -8.137 -2.166 0.071 +ATOM 31 CA ALA B 6 6.721 -4.758 -4.600 0.076 +ATOM 32 CB ALA B 6 7.175 -4.683 -5.164 0.014 +ATOM 33 CA ALA B 7 3.200 -3.941 -5.676 0.030 +ATOM 34 CB ALA B 7 2.910 -4.015 -4.945 0.126 +ATOM 35 CA ALA B 8 3.192 -0.199 -5.027 0.074 +ATOM 36 CB ALA B 8 3.591 -0.415 -4.542 0.038 +ATOM 37 CA ALA B 9 1.076 0.512 -8.146 0.004 +ATOM 38 CB ALA B 9 1.327 -0.227 -7.974 0.048 +ATOM 39 CA ALA B 10 -2.000 -0.124 -6.273 0.000 +ATOM 40 CB ALA B 10 -2.717 -0.012 -6.229 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3284.22 ENERGY -3.27385E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.059 +ATOM 2 CB ALA A 1 4.375 0.460 0.231 0.028 +ATOM 3 CA ALA A 2 4.090 -3.769 0.000 0.009 +ATOM 4 CB ALA A 2 4.318 -4.118 0.721 0.319 +ATOM 5 CA ALA A 3 0.305 -4.147 -0.675 0.009 +ATOM 6 CB ALA A 3 -0.175 -3.578 -0.958 0.030 +ATOM 7 CA ALA A 4 0.817 -7.680 -1.937 0.014 +ATOM 8 CB ALA A 4 1.304 -8.180 -2.223 0.005 +ATOM 9 CA ALA A 5 2.487 -8.544 1.323 0.004 +ATOM 10 CB ALA A 5 3.141 -8.297 1.563 0.037 +ATOM 11 CA ALA A 6 -0.424 -6.912 3.090 0.004 +ATOM 12 CB ALA A 6 -0.534 -6.206 2.939 0.028 +ATOM 13 CA ALA A 7 -2.851 -8.669 0.779 0.000 +ATOM 14 CB ALA A 7 -2.902 -8.549 0.027 0.037 +ATOM 15 CA ALA A 8 -1.213 -11.946 1.677 0.007 +ATOM 16 CB ALA A 8 -0.519 -12.080 1.592 0.032 +ATOM 17 CA ALA A 9 -1.616 -11.104 5.371 0.017 +ATOM 18 CB ALA A 9 -1.695 -10.605 5.888 0.071 +ATOM 19 CA ALA A 10 -5.215 -12.321 5.308 0.004 +ATOM 20 CB ALA A 10 -5.788 -11.946 5.039 0.025 +TER +ATOM 21 CA ALA B 1 1.985 -16.116 -0.028 0.031 +ATOM 22 CB ALA B 1 2.300 -16.725 -0.013 0.012 +ATOM 23 CA ALA B 2 3.542 -13.354 -2.209 0.026 +ATOM 24 CB ALA B 2 3.294 -12.757 -1.829 0.029 +ATOM 25 CA ALA B 3 7.163 -12.842 -3.424 0.003 +ATOM 26 CB ALA B 3 7.003 -13.516 -3.828 0.033 +ATOM 27 CA ALA B 4 6.251 -9.482 -5.023 0.006 +ATOM 28 CB ALA B 4 5.769 -8.881 -5.084 0.034 +ATOM 29 CA ALA B 5 7.038 -7.851 -1.700 0.029 +ATOM 30 CB ALA B 5 7.471 -7.962 -1.045 0.062 +ATOM 31 CA ALA B 6 7.512 -4.421 -3.397 0.027 +ATOM 32 CB ALA B 6 8.140 -4.298 -3.693 0.077 +ATOM 33 CA ALA B 7 4.143 -4.403 -5.138 0.089 +ATOM 34 CB ALA B 7 3.517 -4.377 -4.755 0.057 +ATOM 35 CA ALA B 8 4.261 -0.595 -5.179 0.059 +ATOM 36 CB ALA B 8 4.552 0.089 -5.425 0.011 +ATOM 37 CA ALA B 9 1.795 -0.486 -8.021 0.061 +ATOM 38 CB ALA B 9 1.920 -1.208 -8.105 0.124 +ATOM 39 CA ALA B 10 -1.009 1.149 -5.916 0.000 +ATOM 40 CB ALA B 10 -1.750 0.832 -5.810 0.094 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3293.38 ENERGY -3.45896E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.109 +ATOM 2 CB ALA A 1 3.857 0.504 0.555 0.013 +ATOM 3 CA ALA A 2 3.704 -3.777 0.000 0.020 +ATOM 4 CB ALA A 2 3.305 -3.773 0.632 0.032 +ATOM 5 CA ALA A 3 0.688 -3.860 -2.299 0.025 +ATOM 6 CB ALA A 3 0.489 -3.694 -3.008 0.124 +ATOM 7 CA ALA A 4 1.717 -7.196 -3.790 0.005 +ATOM 8 CB ALA A 4 2.346 -7.518 -4.001 0.073 +ATOM 9 CA ALA A 5 2.743 -8.628 -0.434 0.003 +ATOM 10 CB ALA A 5 3.322 -8.349 -0.008 0.041 +ATOM 11 CA ALA A 6 -0.415 -7.368 1.146 0.004 +ATOM 12 CB ALA A 6 -0.237 -6.636 1.097 0.018 +ATOM 13 CA ALA A 7 -2.462 -8.648 -1.761 0.021 +ATOM 14 CB ALA A 7 -2.471 -7.908 -1.936 0.046 +ATOM 15 CA ALA A 8 -0.387 -11.852 -1.893 0.015 +ATOM 16 CB ALA A 8 0.310 -11.899 -2.044 0.012 +ATOM 17 CA ALA A 9 -0.254 -12.120 1.891 0.004 +ATOM 18 CB ALA A 9 -0.001 -11.682 2.416 0.012 +ATOM 19 CA ALA A 10 -3.773 -13.597 1.983 0.008 +ATOM 20 CB ALA A 10 -4.346 -13.191 1.865 0.043 +TER +ATOM 21 CA ALA B 1 2.565 -15.808 -4.375 0.037 +ATOM 22 CB ALA B 1 2.879 -16.410 -4.702 0.068 +ATOM 23 CA ALA B 2 3.973 -12.329 -5.092 0.050 +ATOM 24 CB ALA B 2 3.873 -11.841 -4.575 0.073 +ATOM 25 CA ALA B 3 7.584 -11.501 -5.918 0.030 +ATOM 26 CB ALA B 3 8.308 -11.282 -6.217 0.074 +ATOM 27 CA ALA B 4 6.741 -7.906 -6.976 0.032 +ATOM 28 CB ALA B 4 5.969 -7.686 -7.172 0.042 +ATOM 29 CA ALA B 5 7.624 -6.712 -3.544 0.006 +ATOM 30 CB ALA B 5 7.982 -7.170 -3.114 0.015 +ATOM 31 CA ALA B 6 8.741 -3.447 -4.989 0.030 +ATOM 32 CB ALA B 6 9.167 -3.454 -5.610 0.051 +ATOM 33 CA ALA B 7 5.114 -2.940 -5.875 0.056 +ATOM 34 CB ALA B 7 4.519 -3.313 -5.544 0.005 +ATOM 35 CA ALA B 8 5.248 0.857 -5.570 0.044 +ATOM 36 CB ALA B 8 5.980 0.968 -5.653 0.004 +ATOM 37 CA ALA B 9 1.986 1.093 -7.604 0.046 +ATOM 38 CB ALA B 9 2.171 0.462 -8.006 0.041 +ATOM 39 CA ALA B 10 -0.775 2.958 -5.695 0.000 +ATOM 40 CB ALA B 10 -1.385 3.203 -6.004 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3302.14 ENERGY -3.38209E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.262 0.451 0.390 0.009 +ATOM 3 CA ALA A 2 3.788 -3.751 0.000 0.060 +ATOM 4 CB ALA A 2 3.713 -4.147 0.659 0.187 +ATOM 5 CA ALA A 3 0.404 -3.954 -1.726 0.051 +ATOM 6 CB ALA A 3 0.157 -3.778 -2.372 0.045 +ATOM 7 CA ALA A 4 1.153 -7.536 -2.833 0.011 +ATOM 8 CB ALA A 4 1.759 -7.857 -3.263 0.080 +ATOM 9 CA ALA A 5 2.322 -8.345 0.717 0.009 +ATOM 10 CB ALA A 5 3.004 -8.286 0.985 0.056 +ATOM 11 CA ALA A 6 -0.871 -6.780 2.051 0.033 +ATOM 12 CB ALA A 6 -0.483 -6.166 2.260 0.008 +ATOM 13 CA ALA A 7 -2.637 -8.910 -0.555 0.027 +ATOM 14 CB ALA A 7 -2.214 -8.880 -1.172 0.039 +ATOM 15 CA ALA A 8 -0.623 -11.842 0.730 0.028 +ATOM 16 CB ALA A 8 0.064 -11.955 0.636 0.030 +ATOM 17 CA ALA A 9 -1.578 -10.815 4.257 0.025 +ATOM 18 CB ALA A 9 -1.133 -10.226 4.375 0.093 +ATOM 19 CA ALA A 10 -5.108 -11.945 3.689 0.022 +ATOM 20 CB ALA A 10 -5.620 -11.513 3.334 0.030 +TER +ATOM 21 CA ALA B 1 2.166 -15.699 -0.144 0.012 +ATOM 22 CB ALA B 1 2.381 -16.399 -0.149 0.004 +ATOM 23 CA ALA B 2 3.719 -13.025 -2.330 0.029 +ATOM 24 CB ALA B 2 3.673 -12.221 -2.199 0.024 +ATOM 25 CA ALA B 3 7.144 -12.534 -3.849 0.026 +ATOM 26 CB ALA B 3 7.416 -12.981 -4.363 0.138 +ATOM 27 CA ALA B 4 6.643 -9.031 -5.365 0.052 +ATOM 28 CB ALA B 4 5.950 -8.890 -5.652 0.095 +ATOM 29 CA ALA B 5 7.551 -6.481 -2.664 0.033 +ATOM 30 CB ALA B 5 8.151 -6.649 -2.278 0.024 +ATOM 31 CA ALA B 6 7.837 -3.685 -5.277 0.033 +ATOM 32 CB ALA B 6 8.236 -3.340 -5.860 0.032 +ATOM 33 CA ALA B 7 4.122 -3.672 -6.105 0.006 +ATOM 34 CB ALA B 7 3.630 -4.070 -5.775 0.025 +ATOM 35 CA ALA B 8 4.416 -0.260 -7.793 0.019 +ATOM 36 CB ALA B 8 5.130 -0.141 -7.966 0.026 +ATOM 37 CA ALA B 9 1.040 -0.644 -9.508 0.011 +ATOM 38 CB ALA B 9 1.625 -1.119 -9.698 0.027 +ATOM 39 CA ALA B 10 -0.478 2.224 -7.354 0.000 +ATOM 40 CB ALA B 10 -1.187 2.331 -7.233 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3312.14 ENERGY -2.79845E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.037 +ATOM 2 CB ALA A 1 4.082 0.627 0.260 0.013 +ATOM 3 CA ALA A 2 3.742 -3.762 0.000 0.014 +ATOM 4 CB ALA A 2 3.478 -4.226 0.574 0.001 +ATOM 5 CA ALA A 3 0.230 -3.779 -1.394 0.051 +ATOM 6 CB ALA A 3 0.073 -3.088 -1.656 0.032 +ATOM 7 CA ALA A 4 0.617 -7.276 -2.863 0.017 +ATOM 8 CB ALA A 4 1.342 -7.501 -3.001 0.006 +ATOM 9 CA ALA A 5 1.016 -8.633 0.606 0.015 +ATOM 10 CB ALA A 5 1.512 -8.823 1.101 0.060 +ATOM 11 CA ALA A 6 -2.147 -6.979 1.795 0.005 +ATOM 12 CB ALA A 6 -2.277 -6.316 1.435 0.045 +ATOM 13 CA ALA A 7 -4.198 -9.763 0.214 0.008 +ATOM 14 CB ALA A 7 -4.439 -9.680 -0.407 0.048 +ATOM 15 CA ALA A 8 -2.422 -12.470 2.242 0.037 +ATOM 16 CB ALA A 8 -1.748 -12.659 2.157 0.030 +ATOM 17 CA ALA A 9 -3.996 -11.148 5.456 0.025 +ATOM 18 CB ALA A 9 -3.834 -10.470 5.738 0.015 +ATOM 19 CA ALA A 10 -7.474 -12.180 4.391 0.037 +ATOM 20 CB ALA A 10 -7.959 -11.719 4.035 0.063 +TER +ATOM 21 CA ALA B 1 0.611 -15.639 0.324 0.019 +ATOM 22 CB ALA B 1 1.016 -16.251 0.149 0.046 +ATOM 23 CA ALA B 2 2.350 -12.955 -1.692 0.058 +ATOM 24 CB ALA B 2 2.001 -12.383 -1.966 0.029 +ATOM 25 CA ALA B 3 6.008 -12.112 -2.348 0.027 +ATOM 26 CB ALA B 3 6.495 -12.635 -2.490 0.043 +ATOM 27 CA ALA B 4 6.127 -9.537 -5.173 0.016 +ATOM 28 CB ALA B 4 5.509 -9.371 -5.528 0.166 +ATOM 29 CA ALA B 5 6.046 -6.329 -3.058 0.069 +ATOM 30 CB ALA B 5 6.653 -6.474 -2.854 0.075 +ATOM 31 CA ALA B 6 6.540 -3.770 -5.846 0.028 +ATOM 32 CB ALA B 6 6.910 -3.869 -6.450 0.052 +ATOM 33 CA ALA B 7 2.862 -3.423 -6.552 0.023 +ATOM 34 CB ALA B 7 2.711 -3.825 -5.931 0.055 +ATOM 35 CA ALA B 8 2.774 0.116 -7.806 0.002 +ATOM 36 CB ALA B 8 3.389 0.431 -8.072 0.091 +ATOM 37 CA ALA B 9 0.076 -0.772 -10.326 0.071 +ATOM 38 CB ALA B 9 0.327 -1.433 -10.524 0.053 +ATOM 39 CA ALA B 10 -2.776 0.793 -8.459 0.000 +ATOM 40 CB ALA B 10 -3.389 0.870 -8.025 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3322.14 ENERGY -2.15342E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.201 0.103 0.596 0.013 +ATOM 3 CA ALA A 2 3.985 -3.767 0.000 0.013 +ATOM 4 CB ALA A 2 4.262 -4.432 0.374 0.061 +ATOM 5 CA ALA A 3 0.368 -4.171 -1.007 0.018 +ATOM 6 CB ALA A 3 0.467 -3.534 -1.411 0.002 +ATOM 7 CA ALA A 4 0.831 -7.959 -1.092 0.021 +ATOM 8 CB ALA A 4 1.410 -8.416 -1.286 0.084 +ATOM 9 CA ALA A 5 0.930 -7.948 2.704 0.013 +ATOM 10 CB ALA A 5 1.438 -7.759 3.116 0.128 +ATOM 11 CA ALA A 6 -2.537 -6.337 2.710 0.022 +ATOM 12 CB ALA A 6 -3.050 -5.959 2.325 0.076 +ATOM 13 CA ALA A 7 -3.872 -9.365 0.854 0.010 +ATOM 14 CB ALA A 7 -3.782 -9.676 0.260 0.030 +ATOM 15 CA ALA A 8 -2.659 -11.506 3.699 0.024 +ATOM 16 CB ALA A 8 -2.044 -11.726 4.098 0.057 +ATOM 17 CA ALA A 9 -5.198 -9.844 5.972 0.032 +ATOM 18 CB ALA A 9 -5.478 -9.158 5.727 0.019 +ATOM 19 CA ALA A 10 -7.478 -12.855 5.611 0.012 +ATOM 20 CB ALA A 10 -8.203 -12.934 5.355 0.055 +TER +ATOM 21 CA ALA B 1 0.557 -15.255 1.886 0.010 +ATOM 22 CB ALA B 1 0.811 -15.830 1.492 0.035 +ATOM 23 CA ALA B 2 1.767 -12.782 -0.705 0.049 +ATOM 24 CB ALA B 2 1.238 -12.355 -0.366 0.004 +ATOM 25 CA ALA B 3 5.173 -11.069 -0.042 0.030 +ATOM 26 CB ALA B 3 5.696 -11.558 0.291 0.075 +ATOM 27 CA ALA B 4 5.066 -10.444 -3.792 0.020 +ATOM 28 CB ALA B 4 4.424 -10.869 -3.953 0.181 +ATOM 29 CA ALA B 5 5.524 -6.724 -3.057 0.003 +ATOM 30 CB ALA B 5 5.954 -6.649 -2.486 0.132 +ATOM 31 CA ALA B 6 6.685 -4.196 -5.668 0.005 +ATOM 32 CB ALA B 6 7.028 -4.367 -6.275 0.017 +ATOM 33 CA ALA B 7 3.163 -3.470 -6.749 0.004 +ATOM 34 CB ALA B 7 2.926 -3.973 -6.222 0.047 +ATOM 35 CA ALA B 8 1.559 -0.130 -7.333 0.008 +ATOM 36 CB ALA B 8 2.006 0.489 -7.444 0.086 +ATOM 37 CA ALA B 9 0.210 -1.299 -10.727 0.009 +ATOM 38 CB ALA B 9 0.165 -1.834 -11.256 0.041 +ATOM 39 CA ALA B 10 -3.302 -1.744 -9.298 0.000 +ATOM 40 CB ALA B 10 -3.825 -2.260 -8.982 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3329.31 ENERGY -2.19609E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.042 +ATOM 2 CB ALA A 1 4.432 -0.005 0.363 0.010 +ATOM 3 CA ALA A 2 3.907 -3.830 0.000 0.009 +ATOM 4 CB ALA A 2 3.993 -4.520 0.246 0.091 +ATOM 5 CA ALA A 3 0.587 -4.100 -1.869 0.017 +ATOM 6 CB ALA A 3 0.515 -3.870 -2.571 0.016 +ATOM 7 CA ALA A 4 0.906 -7.883 -1.866 0.026 +ATOM 8 CB ALA A 4 1.479 -8.281 -2.011 0.035 +ATOM 9 CA ALA A 5 0.854 -7.854 1.899 0.023 +ATOM 10 CB ALA A 5 1.382 -7.699 2.383 0.004 +ATOM 11 CA ALA A 6 -2.681 -6.532 1.766 0.007 +ATOM 12 CB ALA A 6 -2.494 -5.871 1.545 0.029 +ATOM 13 CA ALA A 7 -3.205 -8.879 -1.174 0.014 +ATOM 14 CB ALA A 7 -2.920 -9.060 -1.862 0.030 +ATOM 15 CA ALA A 8 -2.275 -11.908 0.954 0.002 +ATOM 16 CB ALA A 8 -1.662 -12.170 1.210 0.072 +ATOM 17 CA ALA A 9 -5.286 -11.233 3.206 0.012 +ATOM 18 CB ALA A 9 -5.579 -10.645 2.882 0.044 +ATOM 19 CA ALA A 10 -7.049 -14.407 2.048 0.005 +ATOM 20 CB ALA A 10 -7.752 -14.610 2.085 0.001 +TER +ATOM 21 CA ALA B 1 0.785 -15.409 -0.555 0.006 +ATOM 22 CB ALA B 1 1.175 -16.031 -0.571 0.054 +ATOM 23 CA ALA B 2 1.834 -12.708 -2.985 0.051 +ATOM 24 CB ALA B 2 1.335 -12.137 -3.127 0.086 +ATOM 25 CA ALA B 3 5.338 -11.464 -2.915 0.087 +ATOM 26 CB ALA B 3 5.387 -11.756 -2.218 0.132 +ATOM 27 CA ALA B 4 5.775 -9.430 -6.174 0.057 +ATOM 28 CB ALA B 4 5.200 -9.319 -6.630 0.115 +ATOM 29 CA ALA B 5 5.590 -6.048 -4.411 0.092 +ATOM 30 CB ALA B 5 6.134 -5.769 -4.050 0.042 +ATOM 31 CA ALA B 6 6.736 -3.020 -6.367 0.046 +ATOM 32 CB ALA B 6 7.188 -3.019 -6.986 0.004 +ATOM 33 CA ALA B 7 3.088 -2.138 -7.119 0.006 +ATOM 34 CB ALA B 7 2.382 -2.371 -6.940 0.019 +ATOM 35 CA ALA B 8 1.731 1.325 -7.335 0.019 +ATOM 36 CB ALA B 8 2.166 1.896 -7.213 0.105 +ATOM 37 CA ALA B 9 0.295 0.278 -10.751 0.025 +ATOM 38 CB ALA B 9 0.762 -0.246 -11.004 0.048 +ATOM 39 CA ALA B 10 -3.078 1.168 -9.224 0.000 +ATOM 40 CB ALA B 10 -3.389 0.668 -8.816 0.105 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3339.31 ENERGY -2.06295E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.008 0.514 0.457 0.002 +ATOM 3 CA ALA A 2 3.714 -3.843 0.000 0.003 +ATOM 4 CB ALA A 2 3.775 -4.485 0.405 0.029 +ATOM 5 CA ALA A 3 0.440 -3.882 -1.902 0.007 +ATOM 6 CB ALA A 3 0.172 -3.327 -2.261 0.031 +ATOM 7 CA ALA A 4 1.786 -6.822 -3.881 0.007 +ATOM 8 CB ALA A 4 2.395 -6.755 -4.336 0.009 +ATOM 9 CA ALA A 5 0.760 -9.018 -0.984 0.003 +ATOM 10 CB ALA A 5 1.118 -9.531 -0.543 0.035 +ATOM 11 CA ALA A 6 -2.314 -6.821 -0.508 0.012 +ATOM 12 CB ALA A 6 -2.373 -6.158 -0.168 0.007 +ATOM 13 CA ALA A 7 -3.447 -7.437 -4.073 0.020 +ATOM 14 CB ALA A 7 -3.031 -7.237 -4.652 0.033 +ATOM 15 CA ALA A 8 -2.320 -11.054 -4.049 0.011 +ATOM 16 CB ALA A 8 -1.826 -11.543 -4.030 0.009 +ATOM 17 CA ALA A 9 -5.162 -11.867 -1.636 0.005 +ATOM 18 CB ALA A 9 -5.570 -11.261 -1.519 0.038 +ATOM 19 CA ALA A 10 -6.791 -14.041 -4.243 0.008 +ATOM 20 CB ALA A 10 -7.373 -13.845 -4.679 0.044 +TER +ATOM 21 CA ALA B 1 1.117 -13.824 -6.117 0.035 +ATOM 22 CB ALA B 1 1.510 -14.440 -6.088 0.039 +ATOM 23 CA ALA B 2 2.587 -10.643 -7.580 0.044 +ATOM 24 CB ALA B 2 2.163 -10.118 -7.216 0.128 +ATOM 25 CA ALA B 3 6.225 -9.537 -8.009 0.013 +ATOM 26 CB ALA B 3 6.842 -9.937 -8.147 0.145 +ATOM 27 CA ALA B 4 6.142 -5.948 -8.916 0.023 +ATOM 28 CB ALA B 4 5.501 -5.721 -8.582 0.119 +ATOM 29 CA ALA B 5 6.448 -4.836 -5.358 0.080 +ATOM 30 CB ALA B 5 6.519 -5.166 -4.686 0.013 +ATOM 31 CA ALA B 6 6.912 -1.079 -5.740 0.013 +ATOM 32 CB ALA B 6 7.313 -0.803 -6.279 0.037 +ATOM 33 CA ALA B 7 3.241 0.141 -6.262 0.063 +ATOM 34 CB ALA B 7 2.714 -0.289 -6.063 0.115 +ATOM 35 CA ALA B 8 2.703 3.804 -6.654 0.012 +ATOM 36 CB ALA B 8 3.070 4.333 -7.022 0.079 +ATOM 37 CA ALA B 9 -0.963 4.190 -7.597 0.013 +ATOM 38 CB ALA B 9 -1.109 3.969 -6.882 0.185 +ATOM 39 CA ALA B 10 -2.645 7.621 -7.711 0.000 +ATOM 40 CB ALA B 10 -2.713 7.948 -7.042 0.065 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3348.68 ENERGY -3.38839E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.104 0.664 0.236 0.012 +ATOM 3 CA ALA A 2 4.027 -3.818 0.000 0.017 +ATOM 4 CB ALA A 2 4.317 -4.186 0.563 0.022 +ATOM 5 CA ALA A 3 0.720 -4.072 -1.902 0.010 +ATOM 6 CB ALA A 3 0.523 -3.618 -2.460 0.017 +ATOM 7 CA ALA A 4 1.816 -7.382 -3.311 0.013 +ATOM 8 CB ALA A 4 2.238 -7.464 -3.913 0.021 +ATOM 9 CA ALA A 5 1.204 -8.989 0.058 0.015 +ATOM 10 CB ALA A 5 1.744 -8.992 0.572 0.072 +ATOM 11 CA ALA A 6 -2.299 -7.515 0.274 0.006 +ATOM 12 CB ALA A 6 -2.448 -6.799 0.439 0.025 +ATOM 13 CA ALA A 7 -2.797 -7.887 -3.449 0.004 +ATOM 14 CB ALA A 7 -2.285 -7.846 -3.948 0.062 +ATOM 15 CA ALA A 8 -1.803 -11.543 -3.370 0.010 +ATOM 16 CB ALA A 8 -1.121 -11.777 -3.369 0.006 +ATOM 17 CA ALA A 9 -4.572 -12.227 -0.842 0.011 +ATOM 18 CB ALA A 9 -4.999 -11.908 -0.368 0.009 +ATOM 19 CA ALA A 10 -6.310 -14.668 -3.155 0.011 +ATOM 20 CB ALA A 10 -6.590 -14.535 -3.811 0.000 +TER +ATOM 21 CA ALA B 1 3.405 -15.720 -5.739 0.076 +ATOM 22 CB ALA B 1 3.795 -16.091 -6.246 0.134 +ATOM 23 CA ALA B 2 4.025 -11.931 -5.941 0.027 +ATOM 24 CB ALA B 2 4.052 -11.535 -5.358 0.184 +ATOM 25 CA ALA B 3 7.455 -10.996 -7.257 0.050 +ATOM 26 CB ALA B 3 7.709 -11.590 -7.489 0.155 +ATOM 27 CA ALA B 4 6.184 -7.511 -8.196 0.039 +ATOM 28 CB ALA B 4 5.495 -7.320 -8.048 0.031 +ATOM 29 CA ALA B 5 6.901 -6.394 -4.627 0.014 +ATOM 30 CB ALA B 5 7.456 -6.616 -4.169 0.037 +ATOM 31 CA ALA B 6 7.546 -2.982 -6.168 0.012 +ATOM 32 CB ALA B 6 8.003 -2.898 -6.677 0.081 +ATOM 33 CA ALA B 7 4.131 -1.240 -6.409 0.008 +ATOM 34 CB ALA B 7 3.879 -1.159 -5.708 0.060 +ATOM 35 CA ALA B 8 2.482 1.323 -8.714 0.015 +ATOM 36 CB ALA B 8 2.328 1.423 -9.386 0.038 +ATOM 37 CA ALA B 9 0.009 4.022 -7.595 0.102 +ATOM 38 CB ALA B 9 0.529 4.405 -7.377 0.160 +ATOM 39 CA ALA B 10 -2.620 6.417 -8.838 0.000 +ATOM 40 CB ALA B 10 -3.254 6.505 -8.565 0.108 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3358.63 ENERGY -2.94576E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.146 0.537 0.377 0.097 +ATOM 3 CA ALA A 2 3.806 -3.813 0.000 0.033 +ATOM 4 CB ALA A 2 3.902 -4.427 0.389 0.003 +ATOM 5 CA ALA A 3 0.666 -3.873 -2.163 0.027 +ATOM 6 CB ALA A 3 0.752 -3.483 -2.738 0.016 +ATOM 7 CA ALA A 4 1.430 -7.420 -3.267 0.011 +ATOM 8 CB ALA A 4 2.054 -7.686 -3.480 0.044 +ATOM 9 CA ALA A 5 1.163 -8.422 0.371 0.010 +ATOM 10 CB ALA A 5 1.565 -8.311 0.932 0.010 +ATOM 11 CA ALA A 6 -2.393 -7.242 0.197 0.006 +ATOM 12 CB ALA A 6 -2.634 -6.565 0.028 0.026 +ATOM 13 CA ALA A 7 -2.905 -9.413 -2.841 0.013 +ATOM 14 CB ALA A 7 -2.357 -9.195 -3.293 0.152 +ATOM 15 CA ALA A 8 -1.172 -12.285 -1.006 0.027 +ATOM 16 CB ALA A 8 -0.657 -12.148 -0.533 0.021 +ATOM 17 CA ALA A 9 -4.168 -12.832 1.311 0.021 +ATOM 18 CB ALA A 9 -4.490 -12.282 1.663 0.042 +ATOM 19 CA ALA A 10 -5.970 -15.018 -1.204 0.003 +ATOM 20 CB ALA A 10 -6.041 -14.798 -1.895 0.026 +TER +ATOM 21 CA ALA B 1 3.701 -18.361 -2.467 0.019 +ATOM 22 CB ALA B 1 3.877 -19.017 -2.646 0.162 +ATOM 23 CA ALA B 2 4.338 -15.094 -4.253 0.032 +ATOM 24 CB ALA B 2 3.963 -14.423 -4.226 0.090 +ATOM 25 CA ALA B 3 7.225 -12.878 -5.476 0.048 +ATOM 26 CB ALA B 3 7.898 -12.999 -5.817 0.113 +ATOM 27 CA ALA B 4 6.260 -9.626 -7.011 0.035 +ATOM 28 CB ALA B 4 5.545 -9.442 -7.206 0.025 +ATOM 29 CA ALA B 5 7.239 -7.429 -4.110 0.012 +ATOM 30 CB ALA B 5 7.971 -7.512 -3.849 0.003 +ATOM 31 CA ALA B 6 6.823 -4.275 -6.168 0.048 +ATOM 32 CB ALA B 6 6.801 -4.727 -6.736 0.012 +ATOM 33 CA ALA B 7 4.510 -1.423 -5.448 0.039 +ATOM 34 CB ALA B 7 4.669 -0.727 -5.228 0.125 +ATOM 35 CA ALA B 8 1.612 -0.975 -7.951 0.024 +ATOM 36 CB ALA B 8 0.909 -0.859 -8.088 0.261 +ATOM 37 CA ALA B 9 0.943 2.608 -9.240 0.032 +ATOM 38 CB ALA B 9 1.357 2.602 -9.830 0.029 +ATOM 39 CA ALA B 10 -2.605 2.109 -10.526 0.000 +ATOM 40 CB ALA B 10 -3.216 2.395 -10.291 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3368.63 ENERGY -1.69471E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.236 0.569 0.219 0.029 +ATOM 3 CA ALA A 2 3.772 -3.824 0.000 0.004 +ATOM 4 CB ALA A 2 3.386 -4.183 0.538 0.041 +ATOM 5 CA ALA A 3 1.255 -3.593 -2.835 0.013 +ATOM 6 CB ALA A 3 1.151 -2.857 -2.905 0.041 +ATOM 7 CA ALA A 4 2.373 -7.045 -3.920 0.013 +ATOM 8 CB ALA A 4 3.052 -7.096 -4.250 0.064 +ATOM 9 CA ALA A 5 1.740 -8.395 -0.429 0.005 +ATOM 10 CB ALA A 5 1.881 -8.066 0.291 0.028 +ATOM 11 CA ALA A 6 -1.901 -7.396 -0.673 0.049 +ATOM 12 CB ALA A 6 -2.145 -6.845 -1.110 0.073 +ATOM 13 CA ALA A 7 -2.535 -10.198 -3.201 0.039 +ATOM 14 CB ALA A 7 -2.378 -10.256 -3.901 0.093 +ATOM 15 CA ALA A 8 -0.023 -12.570 -1.604 0.021 +ATOM 16 CB ALA A 8 0.610 -12.338 -1.231 0.023 +ATOM 17 CA ALA A 9 -2.546 -13.517 1.098 0.001 +ATOM 18 CB ALA A 9 -2.926 -13.011 1.477 0.017 +ATOM 19 CA ALA A 10 -4.818 -15.406 -1.317 0.015 +ATOM 20 CB ALA A 10 -5.032 -15.069 -1.953 0.004 +TER +ATOM 21 CA ALA B 1 4.521 -18.881 -2.266 0.028 +ATOM 22 CB ALA B 1 5.000 -19.201 -2.829 0.026 +ATOM 23 CA ALA B 2 4.056 -15.462 -3.957 0.062 +ATOM 24 CB ALA B 2 3.529 -15.140 -3.570 0.047 +ATOM 25 CA ALA B 3 7.269 -13.705 -4.985 0.017 +ATOM 26 CB ALA B 3 7.680 -13.457 -5.592 0.039 +ATOM 27 CA ALA B 4 5.822 -10.546 -6.500 0.008 +ATOM 28 CB ALA B 4 5.107 -10.679 -6.498 0.068 +ATOM 29 CA ALA B 5 7.337 -7.711 -4.432 0.006 +ATOM 30 CB ALA B 5 7.619 -8.240 -4.099 0.014 +ATOM 31 CA ALA B 6 6.912 -4.156 -5.652 0.027 +ATOM 32 CB ALA B 6 6.786 -4.425 -6.298 0.024 +ATOM 33 CA ALA B 7 4.995 -0.870 -5.384 0.026 +ATOM 34 CB ALA B 7 5.632 -0.494 -5.431 0.108 +ATOM 35 CA ALA B 8 1.883 0.977 -6.559 0.020 +ATOM 36 CB ALA B 8 2.184 1.351 -5.958 0.077 +ATOM 37 CA ALA B 9 0.467 0.855 -9.991 0.053 +ATOM 38 CB ALA B 9 0.307 0.487 -10.632 0.093 +ATOM 39 CA ALA B 10 -2.854 2.517 -10.999 0.000 +ATOM 40 CB ALA B 10 -2.964 3.297 -11.031 0.095 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3378.63 ENERGY -1.76990E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.046 +ATOM 2 CB ALA A 1 4.264 0.139 0.578 0.016 +ATOM 3 CA ALA A 2 3.926 -3.799 0.000 0.012 +ATOM 4 CB ALA A 2 3.970 -4.164 0.632 0.058 +ATOM 5 CA ALA A 3 0.490 -4.406 -1.343 0.008 +ATOM 6 CB ALA A 3 0.213 -3.877 -1.726 0.013 +ATOM 7 CA ALA A 4 1.763 -7.860 -2.107 0.009 +ATOM 8 CB ALA A 4 2.249 -8.386 -2.306 0.041 +ATOM 9 CA ALA A 5 2.177 -8.378 1.622 0.012 +ATOM 10 CB ALA A 5 2.620 -8.150 2.191 0.012 +ATOM 11 CA ALA A 6 -1.594 -8.692 1.779 0.008 +ATOM 12 CB ALA A 6 -2.157 -8.324 2.034 0.006 +ATOM 13 CA ALA A 7 -1.411 -11.260 -0.989 0.006 +ATOM 14 CB ALA A 7 -0.933 -11.315 -1.484 0.039 +ATOM 15 CA ALA A 8 0.655 -13.543 1.202 0.023 +ATOM 16 CB ALA A 8 1.272 -13.343 1.499 0.073 +ATOM 17 CA ALA A 9 -1.504 -12.669 4.225 0.002 +ATOM 18 CB ALA A 9 -1.922 -12.041 4.311 0.043 +ATOM 19 CA ALA A 10 -3.989 -15.406 3.543 0.009 +ATOM 20 CB ALA A 10 -4.297 -15.228 2.925 0.002 +TER +ATOM 21 CA ALA B 1 2.880 -19.200 2.989 0.029 +ATOM 22 CB ALA B 1 3.165 -19.853 2.809 0.040 +ATOM 23 CA ALA B 2 4.627 -16.721 0.755 0.051 +ATOM 24 CB ALA B 2 4.230 -16.190 0.565 0.005 +ATOM 25 CA ALA B 3 7.863 -14.704 0.198 0.069 +ATOM 26 CB ALA B 3 8.240 -14.390 -0.346 0.067 +ATOM 27 CA ALA B 4 6.190 -11.860 -1.643 0.021 +ATOM 28 CB ALA B 4 5.448 -11.796 -1.536 0.074 +ATOM 29 CA ALA B 5 7.161 -8.255 -2.165 0.039 +ATOM 30 CB ALA B 5 7.867 -8.307 -1.980 0.029 +ATOM 31 CA ALA B 6 5.688 -6.171 -4.946 0.027 +ATOM 32 CB ALA B 6 5.307 -6.359 -5.532 0.140 +ATOM 33 CA ALA B 7 5.463 -2.449 -4.578 0.018 +ATOM 34 CB ALA B 7 6.031 -2.224 -5.063 0.028 +ATOM 35 CA ALA B 8 1.770 -1.765 -5.438 0.041 +ATOM 36 CB ALA B 8 1.668 -1.382 -4.781 0.035 +ATOM 37 CA ALA B 9 0.793 -3.210 -8.859 0.009 +ATOM 38 CB ALA B 9 0.634 -3.809 -9.173 0.042 +ATOM 39 CA ALA B 10 -1.248 -0.217 -10.004 0.000 +ATOM 40 CB ALA B 10 -1.407 0.419 -10.086 0.038 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3388.63 ENERGY -2.08161E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.055 +ATOM 2 CB ALA A 1 4.178 0.348 0.510 0.010 +ATOM 3 CA ALA A 2 3.857 -3.865 0.000 0.017 +ATOM 4 CB ALA A 2 3.588 -3.915 0.760 0.024 +ATOM 5 CA ALA A 3 0.624 -4.261 -1.929 0.026 +ATOM 6 CB ALA A 3 0.423 -3.970 -2.577 0.075 +ATOM 7 CA ALA A 4 1.453 -7.816 -2.942 0.023 +ATOM 8 CB ALA A 4 1.758 -8.429 -3.087 0.019 +ATOM 9 CA ALA A 5 2.016 -8.816 0.679 0.012 +ATOM 10 CB ALA A 5 2.471 -8.347 1.165 0.031 +ATOM 11 CA ALA A 6 -1.705 -8.501 1.477 0.019 +ATOM 12 CB ALA A 6 -1.609 -7.814 1.546 0.033 +ATOM 13 CA ALA A 7 -2.378 -10.862 -1.393 0.015 +ATOM 14 CB ALA A 7 -2.672 -10.729 -2.071 0.014 +ATOM 15 CA ALA A 8 0.775 -12.924 -0.785 0.021 +ATOM 16 CB ALA A 8 1.460 -12.600 -0.816 0.064 +ATOM 17 CA ALA A 9 -0.080 -13.412 2.910 0.018 +ATOM 18 CB ALA A 9 -0.298 -12.849 3.360 0.002 +ATOM 19 CA ALA A 10 -3.106 -15.520 1.794 0.022 +ATOM 20 CB ALA A 10 -3.416 -15.464 1.142 0.020 +TER +ATOM 21 CA ALA B 1 4.466 -19.358 1.828 0.003 +ATOM 22 CB ALA B 1 4.991 -19.747 2.339 0.040 +ATOM 23 CA ALA B 2 5.314 -17.683 -1.474 0.010 +ATOM 24 CB ALA B 2 4.726 -17.615 -1.833 0.056 +ATOM 25 CA ALA B 3 6.865 -14.519 0.007 0.011 +ATOM 26 CB ALA B 3 7.409 -14.427 0.465 0.040 +ATOM 27 CA ALA B 4 6.388 -11.508 -2.306 0.008 +ATOM 28 CB ALA B 4 5.705 -11.292 -2.252 0.051 +ATOM 29 CA ALA B 5 8.074 -8.113 -2.850 0.004 +ATOM 30 CB ALA B 5 8.626 -8.117 -3.339 0.029 +ATOM 31 CA ALA B 6 5.581 -6.224 -4.965 0.050 +ATOM 32 CB ALA B 6 4.843 -6.228 -5.152 0.066 +ATOM 33 CA ALA B 7 5.398 -2.503 -4.516 0.020 +ATOM 34 CB ALA B 7 6.141 -2.548 -4.609 0.052 +ATOM 35 CA ALA B 8 2.372 -0.179 -5.063 0.040 +ATOM 36 CB ALA B 8 2.799 0.268 -4.770 0.034 +ATOM 37 CA ALA B 9 0.875 -1.158 -8.411 0.025 +ATOM 38 CB ALA B 9 0.904 -1.859 -8.163 0.025 +ATOM 39 CA ALA B 10 -2.315 0.000 -10.094 0.000 +ATOM 40 CB ALA B 10 -2.221 0.201 -10.836 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3398.63 ENERGY -1.80874E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.106 -0.005 0.688 0.026 +ATOM 3 CA ALA A 2 3.920 -3.760 0.000 0.035 +ATOM 4 CB ALA A 2 4.171 -3.949 0.623 0.002 +ATOM 5 CA ALA A 3 0.509 -4.685 -1.235 0.003 +ATOM 6 CB ALA A 3 0.452 -4.471 -1.947 0.017 +ATOM 7 CA ALA A 4 1.802 -7.790 -2.965 0.005 +ATOM 8 CB ALA A 4 2.329 -8.000 -3.373 0.160 +ATOM 9 CA ALA A 5 2.765 -9.059 0.482 0.009 +ATOM 10 CB ALA A 5 2.991 -8.537 0.971 0.042 +ATOM 11 CA ALA A 6 -0.894 -9.447 1.415 0.029 +ATOM 12 CB ALA A 6 -1.359 -8.985 1.842 0.036 +ATOM 13 CA ALA A 7 -1.250 -11.349 -1.760 0.001 +ATOM 14 CB ALA A 7 -1.138 -10.956 -2.463 0.058 +ATOM 15 CA ALA A 8 1.439 -13.756 -0.585 0.040 +ATOM 16 CB ALA A 8 2.134 -13.617 -0.444 0.011 +ATOM 17 CA ALA A 9 -0.127 -13.711 2.883 0.004 +ATOM 18 CB ALA A 9 -0.412 -13.076 3.029 0.047 +ATOM 19 CA ALA A 10 -2.874 -16.084 1.848 0.005 +ATOM 20 CB ALA A 10 -3.499 -16.024 1.382 0.043 +TER +ATOM 21 CA ALA B 1 4.688 -20.492 2.018 0.021 +ATOM 22 CB ALA B 1 4.856 -21.244 1.979 0.090 +ATOM 23 CA ALA B 2 6.506 -18.606 -0.673 0.031 +ATOM 24 CB ALA B 2 6.069 -18.784 -1.324 0.067 +ATOM 25 CA ALA B 3 6.971 -14.808 -0.291 0.024 +ATOM 26 CB ALA B 3 7.505 -14.473 0.079 0.009 +ATOM 27 CA ALA B 4 6.553 -11.766 -2.504 0.001 +ATOM 28 CB ALA B 4 5.886 -11.452 -2.632 0.013 +ATOM 29 CA ALA B 5 7.611 -8.175 -1.809 0.029 +ATOM 30 CB ALA B 5 8.190 -7.905 -1.549 0.073 +ATOM 31 CA ALA B 6 6.992 -5.605 -4.580 0.011 +ATOM 32 CB ALA B 6 6.585 -6.086 -4.871 0.010 +ATOM 33 CA ALA B 7 6.642 -2.155 -6.142 0.012 +ATOM 34 CB ALA B 7 6.640 -2.248 -6.908 0.020 +ATOM 35 CA ALA B 8 3.579 -0.493 -4.602 0.013 +ATOM 36 CB ALA B 8 3.551 0.279 -4.315 0.060 +ATOM 37 CA ALA B 9 1.669 -0.361 -7.942 0.005 +ATOM 38 CB ALA B 9 2.080 -0.833 -8.341 0.040 +ATOM 39 CA ALA B 10 -2.058 -0.781 -7.748 0.000 +ATOM 40 CB ALA B 10 -2.717 -0.338 -7.710 0.163 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3407.37 ENERGY -1.69394E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 3.777 0.694 0.405 0.065 +ATOM 3 CA ALA A 2 4.126 -3.825 0.000 0.038 +ATOM 4 CB ALA A 2 4.677 -4.148 0.442 0.091 +ATOM 5 CA ALA A 3 0.944 -5.873 -0.302 0.028 +ATOM 6 CB ALA A 3 0.422 -5.765 -0.841 0.016 +ATOM 7 CA ALA A 4 2.821 -9.098 -0.507 0.018 +ATOM 8 CB ALA A 4 3.426 -9.482 -0.728 0.027 +ATOM 9 CA ALA A 5 3.183 -9.097 3.276 0.020 +ATOM 10 CB ALA A 5 3.727 -8.564 3.315 0.010 +ATOM 11 CA ALA A 6 -0.481 -8.455 3.809 0.011 +ATOM 12 CB ALA A 6 -0.608 -7.877 3.285 0.028 +ATOM 13 CA ALA A 7 -1.168 -11.874 2.142 0.023 +ATOM 14 CB ALA A 7 -1.074 -12.036 1.443 0.009 +ATOM 15 CA ALA A 8 1.680 -13.178 4.315 0.006 +ATOM 16 CB ALA A 8 2.330 -12.924 4.420 0.013 +ATOM 17 CA ALA A 9 0.036 -11.497 7.331 0.010 +ATOM 18 CB ALA A 9 -0.338 -10.790 7.363 0.021 +ATOM 19 CA ALA A 10 -2.647 -14.212 7.459 0.008 +ATOM 20 CB ALA A 10 -3.175 -14.346 6.923 0.002 +TER +ATOM 21 CA ALA B 1 4.945 -17.903 9.453 0.018 +ATOM 22 CB ALA B 1 5.387 -18.364 9.682 0.077 +ATOM 23 CA ALA B 2 6.811 -17.024 6.280 0.004 +ATOM 24 CB ALA B 2 6.475 -16.766 5.647 0.016 +ATOM 25 CA ALA B 3 7.905 -13.466 5.303 0.007 +ATOM 26 CB ALA B 3 8.584 -13.204 5.333 0.206 +ATOM 27 CA ALA B 4 7.201 -12.096 1.850 0.020 +ATOM 28 CB ALA B 4 6.507 -11.911 1.712 0.098 +ATOM 29 CA ALA B 5 8.055 -8.672 0.366 0.022 +ATOM 30 CB ALA B 5 8.654 -8.254 0.365 0.074 +ATOM 31 CA ALA B 6 6.947 -8.667 -3.304 0.013 +ATOM 32 CB ALA B 6 6.553 -9.304 -3.555 0.023 +ATOM 33 CA ALA B 7 6.928 -5.187 -4.891 0.024 +ATOM 34 CB ALA B 7 7.560 -5.205 -5.120 0.008 +ATOM 35 CA ALA B 8 4.091 -3.017 -6.168 0.016 +ATOM 36 CB ALA B 8 4.229 -2.438 -6.515 0.001 +ATOM 37 CA ALA B 9 1.507 -3.706 -8.864 0.072 +ATOM 38 CB ALA B 9 1.241 -3.857 -9.562 0.013 +ATOM 39 CA ALA B 10 -0.408 -5.242 -5.953 0.000 +ATOM 40 CB ALA B 10 -0.978 -5.634 -6.066 0.142 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3414.32 ENERGY -2.25844E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.494 -0.139 0.281 0.024 +ATOM 3 CA ALA A 2 3.881 -3.754 0.000 0.076 +ATOM 4 CB ALA A 2 3.751 -4.406 0.396 0.146 +ATOM 5 CA ALA A 3 0.699 -5.792 -0.638 0.012 +ATOM 6 CB ALA A 3 0.379 -5.950 -1.315 0.034 +ATOM 7 CA ALA A 4 2.383 -8.974 0.605 0.012 +ATOM 8 CB ALA A 4 3.073 -9.372 0.693 0.002 +ATOM 9 CA ALA A 5 3.279 -7.206 3.866 0.014 +ATOM 10 CB ALA A 5 3.886 -6.798 4.026 0.085 +ATOM 11 CA ALA A 6 -0.390 -6.795 4.796 0.007 +ATOM 12 CB ALA A 6 -0.777 -6.600 4.215 0.011 +ATOM 13 CA ALA A 7 -1.139 -10.351 3.466 0.006 +ATOM 14 CB ALA A 7 -0.965 -10.568 2.786 0.004 +ATOM 15 CA ALA A 8 1.350 -11.799 5.947 0.012 +ATOM 16 CB ALA A 8 2.068 -11.911 6.151 0.038 +ATOM 17 CA ALA A 9 -0.053 -9.621 8.635 0.012 +ATOM 18 CB ALA A 9 0.141 -8.940 8.426 0.002 +ATOM 19 CA ALA A 10 -2.980 -11.927 8.954 0.009 +ATOM 20 CB ALA A 10 -3.458 -12.085 8.418 0.047 +TER +ATOM 21 CA ALA B 1 5.030 -14.502 11.807 0.025 +ATOM 22 CB ALA B 1 5.469 -14.738 12.269 0.028 +ATOM 23 CA ALA B 2 6.790 -14.467 8.465 0.011 +ATOM 24 CB ALA B 2 6.571 -14.687 7.741 0.045 +ATOM 25 CA ALA B 3 8.286 -11.108 7.427 0.025 +ATOM 26 CB ALA B 3 8.934 -10.938 7.717 0.067 +ATOM 27 CA ALA B 4 7.805 -10.840 3.645 0.061 +ATOM 28 CB ALA B 4 7.180 -10.593 3.363 0.042 +ATOM 29 CA ALA B 5 8.990 -8.852 0.611 0.036 +ATOM 30 CB ALA B 5 9.726 -9.145 0.682 0.012 +ATOM 31 CA ALA B 6 6.984 -7.981 -2.529 0.018 +ATOM 32 CB ALA B 6 6.291 -7.897 -2.419 0.108 +ATOM 33 CA ALA B 7 7.443 -5.809 -5.559 0.017 +ATOM 34 CB ALA B 7 7.169 -6.016 -6.220 0.011 +ATOM 35 CA ALA B 8 4.427 -3.493 -5.839 0.026 +ATOM 36 CB ALA B 8 4.674 -2.805 -6.063 0.137 +ATOM 37 CA ALA B 9 1.725 -5.218 -7.905 0.060 +ATOM 38 CB ALA B 9 1.836 -5.510 -8.622 0.011 +ATOM 39 CA ALA B 10 -1.090 -6.718 -5.763 0.000 +ATOM 40 CB ALA B 10 -1.696 -7.032 -6.110 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3421.59 ENERGY -1.49150E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 3.820 0.239 0.698 0.021 +ATOM 3 CA ALA A 2 4.099 -3.755 0.000 0.006 +ATOM 4 CB ALA A 2 4.607 -4.188 0.348 0.091 +ATOM 5 CA ALA A 3 1.125 -6.132 -0.582 0.001 +ATOM 6 CB ALA A 3 0.499 -6.058 -0.963 0.020 +ATOM 7 CA ALA A 4 3.028 -9.212 0.333 0.054 +ATOM 8 CB ALA A 4 3.724 -9.288 0.024 0.035 +ATOM 9 CA ALA A 5 3.608 -7.717 3.761 0.004 +ATOM 10 CB ALA A 5 3.799 -7.364 4.387 0.053 +ATOM 11 CA ALA A 6 -0.128 -6.885 4.032 0.013 +ATOM 12 CB ALA A 6 -0.221 -6.183 3.856 0.062 +ATOM 13 CA ALA A 7 -0.991 -10.362 2.870 0.005 +ATOM 14 CB ALA A 7 -1.049 -10.637 2.157 0.054 +ATOM 15 CA ALA A 8 1.881 -11.659 5.009 0.004 +ATOM 16 CB ALA A 8 2.602 -11.331 5.040 0.023 +ATOM 17 CA ALA A 9 0.352 -9.894 7.978 0.008 +ATOM 18 CB ALA A 9 0.141 -9.162 7.972 0.028 +ATOM 19 CA ALA A 10 -2.511 -12.332 8.252 0.015 +ATOM 20 CB ALA A 10 -2.998 -12.552 7.727 0.017 +TER +ATOM 21 CA ALA B 1 5.243 -14.359 11.421 0.006 +ATOM 22 CB ALA B 1 5.607 -14.739 11.916 0.025 +ATOM 23 CA ALA B 2 7.288 -13.898 8.278 0.041 +ATOM 24 CB ALA B 2 6.611 -13.793 7.942 0.083 +ATOM 25 CA ALA B 3 9.184 -11.594 5.877 0.004 +ATOM 26 CB ALA B 3 9.759 -11.843 6.348 0.052 +ATOM 27 CA ALA B 4 7.877 -10.253 2.554 0.022 +ATOM 28 CB ALA B 4 7.200 -9.865 2.495 0.048 +ATOM 29 CA ALA B 5 10.029 -8.570 -0.040 0.004 +ATOM 30 CB ALA B 5 10.630 -8.532 -0.604 0.018 +ATOM 31 CA ALA B 6 7.611 -7.233 -2.664 0.010 +ATOM 32 CB ALA B 6 6.904 -7.105 -2.343 0.050 +ATOM 33 CA ALA B 7 7.416 -5.488 -5.910 0.021 +ATOM 34 CB ALA B 7 7.309 -6.198 -6.076 0.005 +ATOM 35 CA ALA B 8 4.435 -3.067 -6.012 0.012 +ATOM 36 CB ALA B 8 4.308 -2.371 -5.869 0.059 +ATOM 37 CA ALA B 9 2.435 -5.683 -7.913 0.010 +ATOM 38 CB ALA B 9 2.703 -6.285 -7.523 0.145 +ATOM 39 CA ALA B 10 -0.383 -4.677 -5.602 0.000 +ATOM 40 CB ALA B 10 -0.805 -5.270 -5.967 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3430.06 ENERGY -1.99953E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.170 0.535 0.420 0.007 +ATOM 3 CA ALA A 2 3.895 -3.859 0.000 0.013 +ATOM 4 CB ALA A 2 4.012 -4.535 0.286 0.023 +ATOM 5 CA ALA A 3 1.059 -5.933 -1.400 0.048 +ATOM 6 CB ALA A 3 0.926 -5.886 -2.104 0.046 +ATOM 7 CA ALA A 4 3.105 -9.107 -0.857 0.006 +ATOM 8 CB ALA A 4 3.701 -9.296 -1.285 0.089 +ATOM 9 CA ALA A 5 3.615 -8.330 2.797 0.045 +ATOM 10 CB ALA A 5 4.188 -8.049 3.212 0.066 +ATOM 11 CA ALA A 6 -0.098 -8.002 3.296 0.005 +ATOM 12 CB ALA A 6 -0.455 -7.368 3.429 0.020 +ATOM 13 CA ALA A 7 -0.726 -11.253 1.423 0.012 +ATOM 14 CB ALA A 7 -0.560 -11.399 0.724 0.079 +ATOM 15 CA ALA A 8 1.875 -12.991 3.558 0.018 +ATOM 16 CB ALA A 8 2.600 -12.761 3.727 0.027 +ATOM 17 CA ALA A 9 0.509 -11.237 6.672 0.011 +ATOM 18 CB ALA A 9 0.146 -10.595 6.616 0.032 +ATOM 19 CA ALA A 10 -2.416 -13.656 6.861 0.006 +ATOM 20 CB ALA A 10 -2.906 -13.789 6.352 0.010 +TER +ATOM 21 CA ALA B 1 5.422 -14.193 9.142 0.006 +ATOM 22 CB ALA B 1 5.144 -14.493 9.747 0.092 +ATOM 23 CA ALA B 2 7.246 -15.671 6.170 0.016 +ATOM 24 CB ALA B 2 6.577 -15.586 5.851 0.054 +ATOM 25 CA ALA B 3 9.467 -13.219 4.439 0.010 +ATOM 26 CB ALA B 3 10.192 -13.164 4.327 0.058 +ATOM 27 CA ALA B 4 8.591 -10.982 1.541 0.030 +ATOM 28 CB ALA B 4 8.116 -10.661 1.869 0.012 +ATOM 29 CA ALA B 5 10.307 -8.660 -1.007 0.002 +ATOM 30 CB ALA B 5 10.985 -8.786 -1.292 0.015 +ATOM 31 CA ALA B 6 7.750 -6.646 -2.914 0.021 +ATOM 32 CB ALA B 6 7.132 -6.523 -2.600 0.034 +ATOM 33 CA ALA B 7 7.489 -4.190 -5.810 0.003 +ATOM 34 CB ALA B 7 8.008 -4.552 -6.274 0.042 +ATOM 35 CA ALA B 8 4.648 -2.921 -7.895 0.016 +ATOM 36 CB ALA B 8 4.545 -2.478 -8.469 0.091 +ATOM 37 CA ALA B 9 2.327 -5.765 -6.679 0.024 +ATOM 38 CB ALA B 9 1.764 -6.194 -6.388 0.150 +ATOM 39 CA ALA B 10 -0.509 -3.060 -6.776 0.000 +ATOM 40 CB ALA B 10 -1.039 -3.161 -6.315 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3440.06 ENERGY -2.03561E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.219 0.224 0.492 0.010 +ATOM 3 CA ALA A 2 3.857 -3.823 0.000 0.007 +ATOM 4 CB ALA A 2 4.210 -4.312 0.344 0.181 +ATOM 5 CA ALA A 3 0.528 -5.444 -0.833 0.006 +ATOM 6 CB ALA A 3 0.024 -5.261 -1.404 0.054 +ATOM 7 CA ALA A 4 2.655 -8.357 -2.128 0.012 +ATOM 8 CB ALA A 4 3.315 -8.333 -2.452 0.014 +ATOM 9 CA ALA A 5 3.588 -9.260 1.460 0.008 +ATOM 10 CB ALA A 5 4.210 -9.013 1.860 0.009 +ATOM 11 CA ALA A 6 -0.091 -9.108 2.353 0.014 +ATOM 12 CB ALA A 6 -0.428 -8.770 1.809 0.050 +ATOM 13 CA ALA A 7 -0.605 -11.801 -0.301 0.015 +ATOM 14 CB ALA A 7 -0.326 -11.703 -0.988 0.031 +ATOM 15 CA ALA A 8 2.049 -13.930 1.397 0.007 +ATOM 16 CB ALA A 8 2.748 -13.799 1.379 0.064 +ATOM 17 CA ALA A 9 0.723 -13.033 4.910 0.008 +ATOM 18 CB ALA A 9 0.552 -12.510 5.351 0.049 +ATOM 19 CA ALA A 10 -2.006 -15.663 4.515 0.010 +ATOM 20 CB ALA A 10 -2.546 -15.542 4.041 0.041 +TER +ATOM 21 CA ALA B 1 4.917 -15.313 6.558 0.002 +ATOM 22 CB ALA B 1 5.134 -15.215 7.290 0.059 +ATOM 23 CA ALA B 2 6.670 -16.337 3.341 0.005 +ATOM 24 CB ALA B 2 6.059 -16.712 2.936 0.034 +ATOM 25 CA ALA B 3 9.593 -14.539 1.933 0.002 +ATOM 26 CB ALA B 3 10.238 -14.654 1.590 0.019 +ATOM 27 CA ALA B 4 7.944 -11.607 0.099 0.070 +ATOM 28 CB ALA B 4 7.413 -11.566 0.592 0.072 +ATOM 29 CA ALA B 5 9.240 -8.564 -1.835 0.020 +ATOM 30 CB ALA B 5 9.844 -8.710 -2.279 0.063 +ATOM 31 CA ALA B 6 7.291 -6.024 -3.640 0.050 +ATOM 32 CB ALA B 6 6.854 -5.542 -3.355 0.024 +ATOM 33 CA ALA B 7 8.153 -3.959 -6.681 0.008 +ATOM 34 CB ALA B 7 8.519 -4.355 -7.160 0.132 +ATOM 35 CA ALA B 8 5.317 -1.398 -6.566 0.005 +ATOM 36 CB ALA B 8 5.179 -0.977 -7.116 0.179 +ATOM 37 CA ALA B 9 2.632 -4.022 -6.834 0.048 +ATOM 38 CB ALA B 9 2.150 -4.198 -6.286 0.098 +ATOM 39 CA ALA B 10 -1.079 -3.280 -7.455 0.000 +ATOM 40 CB ALA B 10 -0.815 -2.591 -7.569 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3449.67 ENERGY -2.34534E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.262 0.462 0.320 0.004 +ATOM 3 CA ALA A 2 3.990 -3.751 0.000 0.008 +ATOM 4 CB ALA A 2 4.534 -4.134 0.303 0.007 +ATOM 5 CA ALA A 3 0.658 -5.371 -0.874 0.001 +ATOM 6 CB ALA A 3 0.122 -5.425 -1.309 0.016 +ATOM 7 CA ALA A 4 2.293 -8.805 -1.005 0.005 +ATOM 8 CB ALA A 4 2.832 -8.988 -1.441 0.077 +ATOM 9 CA ALA A 5 3.617 -8.216 2.510 0.015 +ATOM 10 CB ALA A 5 3.919 -7.567 2.687 0.024 +ATOM 11 CA ALA A 6 0.052 -8.283 3.957 0.020 +ATOM 12 CB ALA A 6 -0.396 -7.728 3.865 0.005 +ATOM 13 CA ALA A 7 -0.524 -11.180 1.565 0.009 +ATOM 14 CB ALA A 7 -0.770 -11.177 0.891 0.095 +ATOM 15 CA ALA A 8 2.458 -13.095 2.960 0.010 +ATOM 16 CB ALA A 8 3.207 -13.102 2.893 0.016 +ATOM 17 CA ALA A 9 1.413 -12.473 6.516 0.001 +ATOM 18 CB ALA A 9 1.124 -11.798 6.668 0.018 +ATOM 19 CA ALA A 10 -1.325 -15.093 6.267 0.008 +ATOM 20 CB ALA A 10 -1.826 -15.396 5.829 0.031 +TER +ATOM 21 CA ALA B 1 5.481 -14.690 9.642 0.014 +ATOM 22 CB ALA B 1 5.535 -14.748 10.329 0.059 +ATOM 23 CA ALA B 2 6.509 -15.401 6.102 0.021 +ATOM 24 CB ALA B 2 6.019 -15.559 5.592 0.024 +ATOM 25 CA ALA B 3 9.198 -13.740 3.926 0.011 +ATOM 26 CB ALA B 3 9.951 -13.946 3.958 0.010 +ATOM 27 CA ALA B 4 7.884 -11.347 1.290 0.047 +ATOM 28 CB ALA B 4 7.333 -10.883 1.469 0.052 +ATOM 29 CA ALA B 5 9.121 -9.568 -1.823 0.016 +ATOM 30 CB ALA B 5 9.309 -10.267 -2.061 0.047 +ATOM 31 CA ALA B 6 7.006 -6.881 -3.514 0.062 +ATOM 32 CB ALA B 6 6.409 -6.701 -3.033 0.191 +ATOM 33 CA ALA B 7 8.848 -4.134 -5.526 0.050 +ATOM 34 CB ALA B 7 9.346 -4.404 -5.942 0.056 +ATOM 35 CA ALA B 8 5.579 -2.406 -6.159 0.037 +ATOM 36 CB ALA B 8 5.814 -1.991 -6.638 0.072 +ATOM 37 CA ALA B 9 3.510 -5.674 -6.484 0.077 +ATOM 38 CB ALA B 9 3.388 -6.059 -5.961 0.034 +ATOM 39 CA ALA B 10 -0.092 -4.716 -7.179 0.000 +ATOM 40 CB ALA B 10 -0.337 -4.152 -6.828 0.079 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3457.44 ENERGY -1.74933E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.221 0.320 0.517 0.128 +ATOM 3 CA ALA A 2 3.842 -3.793 0.000 0.019 +ATOM 4 CB ALA A 2 4.071 -4.481 0.180 0.008 +ATOM 5 CA ALA A 3 0.674 -5.755 -0.356 0.002 +ATOM 6 CB ALA A 3 0.101 -5.369 -0.698 0.013 +ATOM 7 CA ALA A 4 2.849 -8.811 -0.776 0.014 +ATOM 8 CB ALA A 4 3.497 -8.861 -1.072 0.021 +ATOM 9 CA ALA A 5 3.860 -8.675 2.877 0.005 +ATOM 10 CB ALA A 5 4.225 -8.100 3.191 0.009 +ATOM 11 CA ALA A 6 0.162 -8.324 3.792 0.008 +ATOM 12 CB ALA A 6 -0.254 -7.770 4.096 0.081 +ATOM 13 CA ALA A 7 -0.741 -11.524 1.843 0.011 +ATOM 14 CB ALA A 7 -0.850 -11.754 1.167 0.014 +ATOM 15 CA ALA A 8 2.511 -13.081 3.163 0.006 +ATOM 16 CB ALA A 8 3.114 -12.831 3.442 0.047 +ATOM 17 CA ALA A 9 1.425 -12.135 6.700 0.021 +ATOM 18 CB ALA A 9 0.946 -11.638 6.933 0.008 +ATOM 19 CA ALA A 10 -0.538 -15.400 6.871 0.013 +ATOM 20 CB ALA A 10 -0.777 -15.555 6.193 0.003 +TER +ATOM 21 CA ALA B 1 5.512 -16.014 10.512 0.031 +ATOM 22 CB ALA B 1 6.029 -16.232 10.955 0.008 +ATOM 23 CA ALA B 2 6.960 -15.986 6.923 0.011 +ATOM 24 CB ALA B 2 6.444 -16.309 6.471 0.025 +ATOM 25 CA ALA B 3 8.557 -13.619 4.303 0.014 +ATOM 26 CB ALA B 3 9.235 -13.778 4.122 0.052 +ATOM 27 CA ALA B 4 7.807 -12.256 0.863 0.006 +ATOM 28 CB ALA B 4 7.160 -11.840 1.012 0.010 +ATOM 29 CA ALA B 5 9.864 -10.155 -1.452 0.032 +ATOM 30 CB ALA B 5 10.402 -10.532 -1.832 0.050 +ATOM 31 CA ALA B 6 7.970 -7.268 -2.871 0.036 +ATOM 32 CB ALA B 6 7.488 -7.204 -2.391 0.079 +ATOM 33 CA ALA B 7 9.344 -4.429 -5.014 0.044 +ATOM 34 CB ALA B 7 9.195 -4.485 -5.708 0.292 +ATOM 35 CA ALA B 8 5.882 -2.721 -5.300 0.006 +ATOM 36 CB ALA B 8 6.232 -2.385 -5.800 0.135 +ATOM 37 CA ALA B 9 3.780 -5.781 -6.007 0.055 +ATOM 38 CB ALA B 9 3.945 -6.299 -5.500 0.083 +ATOM 39 CA ALA B 10 0.158 -6.350 -7.203 0.000 +ATOM 40 CB ALA B 10 -0.527 -6.299 -6.879 0.103 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3467.44 ENERGY -1.26004E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.038 +ATOM 2 CB ALA A 1 4.274 0.233 0.548 0.025 +ATOM 3 CA ALA A 2 3.980 -3.776 0.000 0.013 +ATOM 4 CB ALA A 2 3.892 -4.161 0.587 0.053 +ATOM 5 CA ALA A 3 1.037 -5.932 -0.858 0.007 +ATOM 6 CB ALA A 3 0.571 -5.783 -1.462 0.002 +ATOM 7 CA ALA A 4 3.235 -8.967 -1.301 0.016 +ATOM 8 CB ALA A 4 3.833 -9.018 -1.719 0.008 +ATOM 9 CA ALA A 5 4.351 -8.742 2.309 0.025 +ATOM 10 CB ALA A 5 4.814 -8.173 2.580 0.044 +ATOM 11 CA ALA A 6 0.770 -8.270 3.364 0.013 +ATOM 12 CB ALA A 6 0.429 -7.697 3.634 0.016 +ATOM 13 CA ALA A 7 -0.267 -11.528 1.631 0.020 +ATOM 14 CB ALA A 7 0.029 -11.347 0.933 0.027 +ATOM 15 CA ALA A 8 2.769 -13.360 3.034 0.041 +ATOM 16 CB ALA A 8 3.468 -13.243 2.993 0.055 +ATOM 17 CA ALA A 9 1.866 -12.390 6.618 0.028 +ATOM 18 CB ALA A 9 1.519 -11.705 6.665 0.037 +ATOM 19 CA ALA A 10 -0.296 -15.434 7.200 0.021 +ATOM 20 CB ALA A 10 -0.721 -15.744 6.670 0.025 +TER +ATOM 21 CA ALA B 1 6.678 -16.984 9.435 0.032 +ATOM 22 CB ALA B 1 7.372 -17.043 9.720 0.041 +ATOM 23 CA ALA B 2 6.997 -17.460 5.641 0.022 +ATOM 24 CB ALA B 2 6.479 -17.614 5.144 0.009 +ATOM 25 CA ALA B 3 8.341 -14.021 4.570 0.020 +ATOM 26 CB ALA B 3 8.820 -13.688 5.016 0.046 +ATOM 27 CA ALA B 4 8.110 -12.777 0.939 0.016 +ATOM 28 CB ALA B 4 7.387 -13.131 0.807 0.011 +ATOM 29 CA ALA B 5 9.984 -9.794 -0.605 0.017 +ATOM 30 CB ALA B 5 10.169 -10.295 -1.182 0.004 +ATOM 31 CA ALA B 6 9.213 -6.203 -1.534 0.029 +ATOM 32 CB ALA B 6 9.547 -5.896 -0.928 0.094 +ATOM 33 CA ALA B 7 9.157 -4.499 -4.945 0.011 +ATOM 34 CB ALA B 7 8.879 -4.623 -5.726 0.085 +ATOM 35 CA ALA B 8 5.772 -3.046 -5.765 0.043 +ATOM 36 CB ALA B 8 6.111 -2.347 -5.417 0.029 +ATOM 37 CA ALA B 9 4.396 -6.636 -6.107 0.041 +ATOM 38 CB ALA B 9 5.061 -6.989 -5.910 0.005 +ATOM 39 CA ALA B 10 0.591 -6.945 -5.802 0.000 +ATOM 40 CB ALA B 10 0.289 -7.610 -6.021 0.010 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3476.19 ENERGY -1.40026E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.056 +ATOM 2 CB ALA A 1 4.083 0.308 0.591 0.004 +ATOM 3 CA ALA A 2 4.115 -3.792 0.000 0.005 +ATOM 4 CB ALA A 2 4.467 -3.961 0.574 0.079 +ATOM 5 CA ALA A 3 1.272 -5.610 -1.724 0.017 +ATOM 6 CB ALA A 3 0.943 -5.487 -2.354 0.052 +ATOM 7 CA ALA A 4 3.701 -8.400 -2.530 0.024 +ATOM 8 CB ALA A 4 4.372 -8.101 -2.847 0.093 +ATOM 9 CA ALA A 5 4.798 -8.672 1.057 0.022 +ATOM 10 CB ALA A 5 5.354 -8.221 1.122 0.019 +ATOM 11 CA ALA A 6 1.281 -8.188 2.331 0.005 +ATOM 12 CB ALA A 6 0.761 -7.599 2.215 0.018 +ATOM 13 CA ALA A 7 0.228 -10.904 -0.096 0.020 +ATOM 14 CB ALA A 7 0.422 -10.468 -0.663 0.087 +ATOM 15 CA ALA A 8 2.959 -13.156 0.990 0.019 +ATOM 16 CB ALA A 8 3.755 -13.005 1.006 0.034 +ATOM 17 CA ALA A 9 1.775 -12.441 4.504 0.018 +ATOM 18 CB ALA A 9 1.740 -11.736 4.847 0.020 +ATOM 19 CA ALA A 10 -0.665 -15.277 4.109 0.004 +ATOM 20 CB ALA A 10 -0.862 -15.276 3.393 0.033 +TER +ATOM 21 CA ALA B 1 7.524 -18.805 5.497 0.053 +ATOM 22 CB ALA B 1 8.041 -19.346 5.570 0.053 +ATOM 23 CA ALA B 2 6.138 -17.431 2.254 0.005 +ATOM 24 CB ALA B 2 5.627 -17.053 1.819 0.056 +ATOM 25 CA ALA B 3 8.367 -14.359 1.959 0.004 +ATOM 26 CB ALA B 3 9.116 -14.388 2.196 0.066 +ATOM 27 CA ALA B 4 8.270 -11.772 -0.836 0.008 +ATOM 28 CB ALA B 4 7.729 -11.392 -0.693 0.056 +ATOM 29 CA ALA B 5 10.114 -8.629 -1.858 0.026 +ATOM 30 CB ALA B 5 10.180 -8.448 -2.658 0.042 +ATOM 31 CA ALA B 6 8.980 -5.083 -0.743 0.009 +ATOM 32 CB ALA B 6 9.019 -4.701 -0.084 0.015 +ATOM 33 CA ALA B 7 9.251 -3.483 -4.121 0.000 +ATOM 34 CB ALA B 7 9.408 -3.422 -4.791 0.073 +ATOM 35 CA ALA B 8 5.863 -2.598 -5.568 0.022 +ATOM 36 CB ALA B 8 5.873 -2.029 -5.898 0.012 +ATOM 37 CA ALA B 9 3.904 -5.355 -7.362 0.040 +ATOM 38 CB ALA B 9 4.156 -5.966 -6.847 0.104 +ATOM 39 CA ALA B 10 0.169 -5.535 -6.722 0.000 +ATOM 40 CB ALA B 10 -0.045 -5.657 -7.426 0.009 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3486.19 ENERGY -1.28558E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.051 +ATOM 2 CB ALA A 1 3.849 0.787 0.166 0.019 +ATOM 3 CA ALA A 2 3.925 -3.778 0.000 0.006 +ATOM 4 CB ALA A 2 3.681 -3.959 0.675 0.038 +ATOM 5 CA ALA A 3 1.129 -5.532 -1.893 0.027 +ATOM 6 CB ALA A 3 0.878 -5.307 -2.538 0.063 +ATOM 7 CA ALA A 4 3.316 -8.580 -2.363 0.005 +ATOM 8 CB ALA A 4 4.028 -8.596 -2.286 0.090 +ATOM 9 CA ALA A 5 4.009 -8.696 1.412 0.023 +ATOM 10 CB ALA A 5 4.458 -8.397 1.969 0.090 +ATOM 11 CA ALA A 6 0.361 -8.037 2.183 0.056 +ATOM 12 CB ALA A 6 0.534 -7.377 2.337 0.019 +ATOM 13 CA ALA A 7 -0.534 -10.985 -0.077 0.027 +ATOM 14 CB ALA A 7 -0.407 -10.923 -0.875 0.036 +ATOM 15 CA ALA A 8 1.948 -13.289 1.721 0.006 +ATOM 16 CB ALA A 8 2.719 -13.209 1.585 0.060 +ATOM 17 CA ALA A 9 1.373 -11.838 5.157 0.003 +ATOM 18 CB ALA A 9 1.113 -11.127 5.187 0.010 +ATOM 19 CA ALA A 10 -0.439 -15.042 6.163 0.004 +ATOM 20 CB ALA A 10 -0.490 -15.557 5.614 0.039 +TER +ATOM 21 CA ALA B 1 6.760 -16.982 7.821 0.001 +ATOM 22 CB ALA B 1 7.437 -17.315 7.880 0.112 +ATOM 23 CA ALA B 2 6.961 -17.275 4.021 0.017 +ATOM 24 CB ALA B 2 6.539 -17.753 3.578 0.027 +ATOM 25 CA ALA B 3 8.454 -13.940 3.210 0.015 +ATOM 26 CB ALA B 3 8.893 -14.093 3.773 0.022 +ATOM 27 CA ALA B 4 7.942 -12.972 -0.448 0.022 +ATOM 28 CB ALA B 4 7.341 -12.741 -0.689 0.042 +ATOM 29 CA ALA B 5 9.557 -9.832 -1.613 0.013 +ATOM 30 CB ALA B 5 9.873 -9.961 -2.247 0.018 +ATOM 31 CA ALA B 6 8.428 -6.257 -1.180 0.007 +ATOM 32 CB ALA B 6 8.309 -5.731 -0.722 0.052 +ATOM 33 CA ALA B 7 9.001 -4.588 -4.559 0.003 +ATOM 34 CB ALA B 7 9.317 -4.458 -5.191 0.026 +ATOM 35 CA ALA B 8 5.296 -4.765 -5.379 0.013 +ATOM 36 CB ALA B 8 4.986 -4.020 -5.221 0.088 +ATOM 37 CA ALA B 9 3.365 -6.517 -8.115 0.094 +ATOM 38 CB ALA B 9 3.732 -7.050 -7.806 0.153 +ATOM 39 CA ALA B 10 -0.160 -5.190 -8.344 0.000 +ATOM 40 CB ALA B 10 -0.588 -5.533 -7.742 0.050 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3494.43 ENERGY -1.31377E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.236 0.430 0.338 0.015 +ATOM 3 CA ALA A 2 3.472 -3.769 0.000 0.068 +ATOM 4 CB ALA A 2 3.704 -3.873 0.709 0.016 +ATOM 5 CA ALA A 3 0.455 -5.365 -1.660 0.001 +ATOM 6 CB ALA A 3 -0.148 -5.150 -1.945 0.044 +ATOM 7 CA ALA A 4 2.153 -8.732 -1.936 0.042 +ATOM 8 CB ALA A 4 2.669 -8.896 -2.377 0.033 +ATOM 9 CA ALA A 5 3.049 -8.531 1.786 0.011 +ATOM 10 CB ALA A 5 3.452 -8.058 2.240 0.015 +ATOM 11 CA ALA A 6 -0.515 -7.906 2.504 0.020 +ATOM 12 CB ALA A 6 -1.099 -7.591 2.197 0.024 +ATOM 13 CA ALA A 7 -1.348 -11.269 0.838 0.051 +ATOM 14 CB ALA A 7 -1.595 -11.627 0.202 0.018 +ATOM 15 CA ALA A 8 1.611 -12.651 2.920 0.011 +ATOM 16 CB ALA A 8 2.240 -12.214 2.991 0.009 +ATOM 17 CA ALA A 9 -0.096 -11.482 6.147 0.020 +ATOM 18 CB ALA A 9 -0.424 -10.805 6.264 0.017 +ATOM 19 CA ALA A 10 -1.526 -14.899 6.844 0.007 +ATOM 20 CB ALA A 10 -1.415 -15.546 6.381 0.028 +TER +ATOM 21 CA ALA B 1 5.821 -15.511 9.810 0.019 +ATOM 22 CB ALA B 1 6.471 -15.766 9.976 0.007 +ATOM 23 CA ALA B 2 5.909 -16.635 6.219 0.015 +ATOM 24 CB ALA B 2 5.564 -17.192 5.973 0.051 +ATOM 25 CA ALA B 3 7.883 -14.207 4.080 0.029 +ATOM 26 CB ALA B 3 8.422 -14.225 4.567 0.073 +ATOM 27 CA ALA B 4 7.325 -13.323 0.409 0.017 +ATOM 28 CB ALA B 4 6.639 -13.393 0.148 0.094 +ATOM 29 CA ALA B 5 8.824 -10.620 -1.744 0.003 +ATOM 30 CB ALA B 5 8.637 -10.383 -2.503 0.025 +ATOM 31 CA ALA B 6 7.610 -7.165 -0.777 0.006 +ATOM 32 CB ALA B 6 7.632 -6.688 -0.209 0.036 +ATOM 33 CA ALA B 7 7.402 -4.989 -3.841 0.001 +ATOM 34 CB ALA B 7 8.050 -5.030 -4.040 0.142 +ATOM 35 CA ALA B 8 4.163 -4.249 -5.855 0.043 +ATOM 36 CB ALA B 8 3.804 -3.623 -6.004 0.105 +ATOM 37 CA ALA B 9 2.652 -6.908 -8.124 0.014 +ATOM 38 CB ALA B 9 2.511 -7.308 -7.518 0.054 +ATOM 39 CA ALA B 10 -0.872 -5.943 -9.149 0.000 +ATOM 40 CB ALA B 10 -1.487 -6.197 -8.855 0.144 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3502.42 ENERGY -1.53752E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.360 0.307 0.457 0.021 +ATOM 3 CA ALA A 2 4.066 -3.803 0.000 0.005 +ATOM 4 CB ALA A 2 4.479 -4.406 0.233 0.031 +ATOM 5 CA ALA A 3 1.161 -5.538 -1.737 0.018 +ATOM 6 CB ALA A 3 1.163 -5.433 -2.468 0.036 +ATOM 7 CA ALA A 4 3.239 -8.712 -2.096 0.032 +ATOM 8 CB ALA A 4 3.532 -8.539 -2.791 0.063 +ATOM 9 CA ALA A 5 3.682 -8.758 1.643 0.062 +ATOM 10 CB ALA A 5 3.782 -8.237 2.086 0.229 +ATOM 11 CA ALA A 6 -0.056 -8.166 2.217 0.022 +ATOM 12 CB ALA A 6 -0.595 -7.773 1.982 0.076 +ATOM 13 CA ALA A 7 -0.819 -11.642 0.766 0.022 +ATOM 14 CB ALA A 7 -0.659 -11.692 0.053 0.070 +ATOM 15 CA ALA A 8 1.795 -13.365 2.822 0.007 +ATOM 16 CB ALA A 8 2.377 -12.986 2.552 0.018 +ATOM 17 CA ALA A 9 0.280 -12.120 6.086 0.010 +ATOM 18 CB ALA A 9 -0.017 -11.523 6.497 0.042 +ATOM 19 CA ALA A 10 -1.441 -15.380 7.001 0.010 +ATOM 20 CB ALA A 10 -1.388 -15.969 6.613 0.054 +TER +ATOM 21 CA ALA B 1 6.208 -15.317 10.002 0.014 +ATOM 22 CB ALA B 1 6.539 -15.739 10.461 0.038 +ATOM 23 CA ALA B 2 6.565 -16.217 6.319 0.003 +ATOM 24 CB ALA B 2 5.860 -16.087 5.944 0.125 +ATOM 25 CA ALA B 3 9.088 -14.787 3.848 0.003 +ATOM 26 CB ALA B 3 9.531 -15.365 3.495 0.016 +ATOM 27 CA ALA B 4 7.290 -14.252 0.443 0.012 +ATOM 28 CB ALA B 4 6.592 -14.320 0.783 0.051 +ATOM 29 CA ALA B 5 8.614 -11.362 -1.571 0.006 +ATOM 30 CB ALA B 5 8.797 -11.408 -2.229 0.021 +ATOM 31 CA ALA B 6 7.703 -7.697 -1.249 0.023 +ATOM 32 CB ALA B 6 7.872 -7.272 -0.618 0.042 +ATOM 33 CA ALA B 7 7.368 -5.222 -4.162 0.010 +ATOM 34 CB ALA B 7 7.676 -5.277 -4.748 0.032 +ATOM 35 CA ALA B 8 4.230 -4.158 -6.028 0.013 +ATOM 36 CB ALA B 8 4.030 -3.536 -6.272 0.118 +ATOM 37 CA ALA B 9 2.921 -7.241 -7.823 0.035 +ATOM 38 CB ALA B 9 2.576 -7.676 -7.382 0.116 +ATOM 39 CA ALA B 10 0.459 -5.424 -10.119 0.000 +ATOM 40 CB ALA B 10 0.033 -4.816 -10.047 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3512.42 ENERGY -2.36256E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.232 0.432 0.468 0.029 +ATOM 3 CA ALA A 2 4.083 -3.788 0.000 0.010 +ATOM 4 CB ALA A 2 4.408 -4.252 0.461 0.016 +ATOM 5 CA ALA A 3 1.235 -4.472 -2.419 0.012 +ATOM 6 CB ALA A 3 1.322 -3.892 -2.867 0.023 +ATOM 7 CA ALA A 4 2.649 -7.985 -2.790 0.022 +ATOM 8 CB ALA A 4 3.041 -7.712 -3.311 0.108 +ATOM 9 CA ALA A 5 3.317 -8.123 0.894 0.009 +ATOM 10 CB ALA A 5 3.230 -8.129 1.631 0.073 +ATOM 11 CA ALA A 6 -0.370 -7.579 1.456 0.009 +ATOM 12 CB ALA A 6 -0.463 -7.072 0.805 0.035 +ATOM 13 CA ALA A 7 -0.964 -10.560 -0.825 0.018 +ATOM 14 CB ALA A 7 -0.910 -10.914 -1.504 0.065 +ATOM 15 CA ALA A 8 1.613 -12.536 1.059 0.026 +ATOM 16 CB ALA A 8 2.391 -12.370 1.085 0.104 +ATOM 17 CA ALA A 9 -0.239 -11.988 4.389 0.027 +ATOM 18 CB ALA A 9 -0.564 -11.328 4.599 0.131 +ATOM 19 CA ALA A 10 -1.786 -15.368 4.250 0.024 +ATOM 20 CB ALA A 10 -1.693 -15.886 3.729 0.032 +TER +ATOM 21 CA ALA B 1 6.051 -16.261 7.360 0.005 +ATOM 22 CB ALA B 1 6.482 -16.867 7.417 0.033 +ATOM 23 CA ALA B 2 6.493 -14.122 4.287 0.003 +ATOM 24 CB ALA B 2 6.431 -13.460 3.876 0.187 +ATOM 25 CA ALA B 3 8.898 -15.293 1.620 0.014 +ATOM 26 CB ALA B 3 9.042 -15.915 2.017 0.021 +ATOM 27 CA ALA B 4 7.385 -13.113 -1.126 0.029 +ATOM 28 CB ALA B 4 6.686 -13.150 -1.004 0.009 +ATOM 29 CA ALA B 5 7.922 -9.979 -3.282 0.014 +ATOM 30 CB ALA B 5 7.164 -9.973 -3.415 0.028 +ATOM 31 CA ALA B 6 7.763 -6.578 -1.685 0.007 +ATOM 32 CB ALA B 6 8.250 -6.448 -1.116 0.054 +ATOM 33 CA ALA B 7 7.206 -4.135 -4.572 0.026 +ATOM 34 CB ALA B 7 7.469 -4.102 -5.220 0.063 +ATOM 35 CA ALA B 8 4.213 -2.324 -6.049 0.022 +ATOM 36 CB ALA B 8 4.190 -1.663 -6.415 0.024 +ATOM 37 CA ALA B 9 2.094 -3.450 -8.971 0.027 +ATOM 38 CB ALA B 9 2.140 -4.110 -9.161 0.071 +ATOM 39 CA ALA B 10 -0.961 -2.838 -11.079 0.000 +ATOM 40 CB ALA B 10 -1.065 -2.115 -10.862 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3522.42 ENERGY -2.41768E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.241 0.318 0.517 0.103 +ATOM 3 CA ALA A 2 3.818 -3.775 0.000 0.040 +ATOM 4 CB ALA A 2 3.764 -4.103 0.675 0.037 +ATOM 5 CA ALA A 3 0.832 -4.211 -2.299 0.017 +ATOM 6 CB ALA A 3 0.788 -3.891 -2.995 0.045 +ATOM 7 CA ALA A 4 2.345 -7.447 -3.458 0.017 +ATOM 8 CB ALA A 4 3.078 -7.521 -3.746 0.032 +ATOM 9 CA ALA A 5 2.656 -8.641 0.084 0.014 +ATOM 10 CB ALA A 5 3.315 -8.559 0.264 0.041 +ATOM 11 CA ALA A 6 -1.013 -7.860 0.686 0.034 +ATOM 12 CB ALA A 6 -1.353 -7.177 0.809 0.023 +ATOM 13 CA ALA A 7 -2.083 -9.423 -2.544 0.025 +ATOM 14 CB ALA A 7 -1.771 -9.729 -3.082 0.094 +ATOM 15 CA ALA A 8 0.062 -12.508 -1.805 0.018 +ATOM 16 CB ALA A 8 0.611 -12.888 -2.185 0.145 +ATOM 17 CA ALA A 9 -0.866 -12.512 1.875 0.041 +ATOM 18 CB ALA A 9 -1.160 -11.989 2.133 0.094 +ATOM 19 CA ALA A 10 -3.013 -15.506 1.181 0.038 +ATOM 20 CB ALA A 10 -3.102 -15.861 0.497 0.035 +TER +ATOM 21 CA ALA B 1 5.131 -17.282 2.649 0.021 +ATOM 22 CB ALA B 1 5.360 -17.836 2.184 0.044 +ATOM 23 CA ALA B 2 7.227 -14.137 1.863 0.005 +ATOM 24 CB ALA B 2 7.914 -13.937 2.084 0.032 +ATOM 25 CA ALA B 3 8.543 -14.422 -1.702 0.067 +ATOM 26 CB ALA B 3 8.653 -15.109 -2.059 0.002 +ATOM 27 CA ALA B 4 6.114 -11.742 -2.784 0.021 +ATOM 28 CB ALA B 4 5.512 -11.470 -2.487 0.037 +ATOM 29 CA ALA B 5 7.974 -8.658 -3.984 0.018 +ATOM 30 CB ALA B 5 8.119 -8.712 -4.735 0.087 +ATOM 31 CA ALA B 6 7.234 -5.414 -2.175 0.004 +ATOM 32 CB ALA B 6 7.357 -4.751 -1.784 0.134 +ATOM 33 CA ALA B 7 6.475 -2.716 -4.802 0.004 +ATOM 34 CB ALA B 7 6.672 -2.883 -5.429 0.023 +ATOM 35 CA ALA B 8 3.187 -0.913 -5.150 0.007 +ATOM 36 CB ALA B 8 2.872 -0.511 -4.615 0.031 +ATOM 37 CA ALA B 9 1.458 -0.218 -8.464 0.029 +ATOM 38 CB ALA B 9 1.453 -0.966 -8.405 0.027 +ATOM 39 CA ALA B 10 -1.705 1.273 -9.860 0.000 +ATOM 40 CB ALA B 10 -1.506 1.906 -9.476 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3531.41 ENERGY -1.58823E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.041 +ATOM 2 CB ALA A 1 4.133 0.589 0.304 0.076 +ATOM 3 CA ALA A 2 3.826 -3.768 0.000 0.018 +ATOM 4 CB ALA A 2 3.432 -4.165 0.551 0.065 +ATOM 5 CA ALA A 3 1.235 -3.867 -2.727 0.022 +ATOM 6 CB ALA A 3 1.297 -3.604 -3.404 0.043 +ATOM 7 CA ALA A 4 2.666 -6.982 -4.226 0.011 +ATOM 8 CB ALA A 4 3.338 -6.985 -4.551 0.028 +ATOM 9 CA ALA A 5 2.818 -8.693 -0.848 0.025 +ATOM 10 CB ALA A 5 3.414 -8.636 -0.467 0.030 +ATOM 11 CA ALA A 6 -0.555 -7.151 -0.047 0.012 +ATOM 12 CB ALA A 6 -0.446 -6.460 0.356 0.079 +ATOM 13 CA ALA A 7 -1.797 -9.091 -3.112 0.025 +ATOM 14 CB ALA A 7 -1.596 -8.799 -3.699 0.071 +ATOM 15 CA ALA A 8 0.169 -12.036 -1.819 0.017 +ATOM 16 CB ALA A 8 0.865 -12.270 -1.902 0.060 +ATOM 17 CA ALA A 9 -1.577 -11.904 1.572 0.034 +ATOM 18 CB ALA A 9 -1.893 -11.328 1.153 0.031 +ATOM 19 CA ALA A 10 -3.320 -15.233 1.032 0.025 +ATOM 20 CB ALA A 10 -3.822 -15.632 0.774 0.019 +TER +ATOM 21 CA ALA B 1 5.311 -17.153 0.897 0.027 +ATOM 22 CB ALA B 1 5.544 -17.031 0.220 0.045 +ATOM 23 CA ALA B 2 7.337 -14.069 1.651 0.013 +ATOM 24 CB ALA B 2 7.729 -14.279 2.118 0.013 +ATOM 25 CA ALA B 3 8.701 -14.312 -1.866 0.017 +ATOM 26 CB ALA B 3 8.614 -14.665 -2.508 0.023 +ATOM 27 CA ALA B 4 6.817 -11.228 -3.053 0.002 +ATOM 28 CB ALA B 4 6.041 -11.265 -2.956 0.048 +ATOM 29 CA ALA B 5 7.935 -7.791 -4.125 0.007 +ATOM 30 CB ALA B 5 7.986 -7.788 -4.864 0.082 +ATOM 31 CA ALA B 6 8.406 -4.286 -2.623 0.013 +ATOM 32 CB ALA B 6 8.836 -3.781 -2.909 0.093 +ATOM 33 CA ALA B 7 6.403 -1.925 -4.906 0.004 +ATOM 34 CB ALA B 7 6.047 -2.406 -5.442 0.009 +ATOM 35 CA ALA B 8 2.948 -0.278 -5.438 0.009 +ATOM 36 CB ALA B 8 2.871 0.276 -4.932 0.064 +ATOM 37 CA ALA B 9 1.488 0.694 -8.875 0.015 +ATOM 38 CB ALA B 9 1.776 0.055 -8.980 0.091 +ATOM 39 CA ALA B 10 -1.731 1.643 -10.552 0.000 +ATOM 40 CB ALA B 10 -1.675 2.399 -10.669 0.011 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3541.41 ENERGY -1.58595E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.365 0.424 0.061 0.027 +ATOM 3 CA ALA A 2 3.806 -3.816 0.000 0.047 +ATOM 4 CB ALA A 2 3.738 -4.459 0.409 0.099 +ATOM 5 CA ALA A 3 1.282 -3.786 -2.859 0.007 +ATOM 6 CB ALA A 3 1.477 -3.141 -3.184 0.011 +ATOM 7 CA ALA A 4 2.641 -6.935 -4.348 0.013 +ATOM 8 CB ALA A 4 3.231 -6.703 -4.777 0.053 +ATOM 9 CA ALA A 5 2.740 -8.499 -0.958 0.043 +ATOM 10 CB ALA A 5 3.414 -8.698 -0.709 0.087 +ATOM 11 CA ALA A 6 -0.821 -7.334 -0.587 0.015 +ATOM 12 CB ALA A 6 -0.728 -6.533 -0.653 0.006 +ATOM 13 CA ALA A 7 -1.693 -9.490 -3.666 0.005 +ATOM 14 CB ALA A 7 -1.349 -9.214 -4.261 0.066 +ATOM 15 CA ALA A 8 0.285 -12.245 -2.093 0.002 +ATOM 16 CB ALA A 8 0.902 -12.035 -1.744 0.005 +ATOM 17 CA ALA A 9 -2.302 -12.362 0.712 0.008 +ATOM 18 CB ALA A 9 -3.013 -12.263 0.702 0.054 +ATOM 19 CA ALA A 10 -3.124 -16.058 0.110 0.031 +ATOM 20 CB ALA A 10 -3.802 -16.353 -0.213 0.058 +TER +ATOM 21 CA ALA B 1 4.909 -17.892 -1.726 0.028 +ATOM 22 CB ALA B 1 5.462 -17.966 -2.230 0.008 +ATOM 23 CA ALA B 2 6.477 -15.213 0.397 0.007 +ATOM 24 CB ALA B 2 6.502 -15.025 1.090 0.073 +ATOM 25 CA ALA B 3 8.999 -14.483 -2.295 0.008 +ATOM 26 CB ALA B 3 8.872 -15.198 -2.558 0.025 +ATOM 27 CA ALA B 4 7.354 -11.195 -3.334 0.012 +ATOM 28 CB ALA B 4 6.734 -10.882 -3.180 0.030 +ATOM 29 CA ALA B 5 8.821 -7.950 -4.365 0.040 +ATOM 30 CB ALA B 5 9.140 -7.806 -5.015 0.026 +ATOM 31 CA ALA B 6 7.306 -4.630 -3.380 0.002 +ATOM 32 CB ALA B 6 7.698 -4.110 -3.007 0.257 +ATOM 33 CA ALA B 7 5.683 -2.536 -6.077 0.009 +ATOM 34 CB ALA B 7 5.428 -2.584 -6.773 0.091 +ATOM 35 CA ALA B 8 3.025 0.193 -5.665 0.014 +ATOM 36 CB ALA B 8 3.566 0.377 -5.263 0.003 +ATOM 37 CA ALA B 9 2.102 1.222 -9.188 0.028 +ATOM 38 CB ALA B 9 2.874 1.186 -9.242 0.030 +ATOM 39 CA ALA B 10 -1.489 0.126 -9.943 0.000 +ATOM 40 CB ALA B 10 -1.839 0.608 -10.208 0.088 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3549.78 ENERGY -1.99868E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 3.878 0.450 0.555 0.071 +ATOM 3 CA ALA A 2 4.026 -3.849 0.000 0.004 +ATOM 4 CB ALA A 2 4.319 -3.558 0.589 0.061 +ATOM 5 CA ALA A 3 1.683 -3.963 -3.068 0.009 +ATOM 6 CB ALA A 3 1.600 -3.371 -3.567 0.000 +ATOM 7 CA ALA A 4 3.248 -7.078 -4.572 0.015 +ATOM 8 CB ALA A 4 3.731 -7.456 -5.084 0.122 +ATOM 9 CA ALA A 5 3.101 -8.705 -1.157 0.022 +ATOM 10 CB ALA A 5 3.508 -8.846 -0.547 0.024 +ATOM 11 CA ALA A 6 -0.637 -8.286 -1.075 0.002 +ATOM 12 CB ALA A 6 -0.855 -7.607 -1.054 0.029 +ATOM 13 CA ALA A 7 -0.819 -9.154 -4.801 0.077 +ATOM 14 CB ALA A 7 -0.562 -8.511 -5.059 0.092 +ATOM 15 CA ALA A 8 1.012 -12.415 -4.220 0.035 +ATOM 16 CB ALA A 8 1.698 -12.703 -4.162 0.021 +ATOM 17 CA ALA A 9 -1.797 -13.469 -1.874 0.013 +ATOM 18 CB ALA A 9 -2.302 -12.990 -1.995 0.046 +ATOM 19 CA ALA A 10 -1.622 -17.050 -3.183 0.005 +ATOM 20 CB ALA A 10 -2.178 -17.553 -3.465 0.023 +TER +ATOM 21 CA ALA B 1 5.624 -17.387 -6.168 0.019 +ATOM 22 CB ALA B 1 5.837 -17.147 -6.836 0.071 +ATOM 23 CA ALA B 2 6.448 -16.009 -2.715 0.022 +ATOM 24 CB ALA B 2 6.376 -16.231 -2.019 0.077 +ATOM 25 CA ALA B 3 9.738 -14.650 -4.032 0.015 +ATOM 26 CB ALA B 3 10.276 -14.514 -4.520 0.008 +ATOM 27 CA ALA B 4 8.105 -11.340 -4.941 0.000 +ATOM 28 CB ALA B 4 7.408 -11.309 -4.838 0.093 +ATOM 29 CA ALA B 5 10.013 -8.012 -5.332 0.020 +ATOM 30 CB ALA B 5 10.562 -7.708 -5.810 0.011 +ATOM 31 CA ALA B 6 8.254 -4.695 -4.751 0.015 +ATOM 32 CB ALA B 6 8.778 -4.129 -4.636 0.092 +ATOM 33 CA ALA B 7 5.974 -2.326 -6.656 0.012 +ATOM 34 CB ALA B 7 5.347 -2.710 -6.902 0.081 +ATOM 35 CA ALA B 8 4.628 0.621 -4.579 0.010 +ATOM 36 CB ALA B 8 4.722 0.840 -3.882 0.055 +ATOM 37 CA ALA B 9 2.818 2.190 -7.623 0.040 +ATOM 38 CB ALA B 9 2.757 2.571 -8.273 0.105 +ATOM 39 CA ALA B 10 0.438 -0.423 -9.033 0.000 +ATOM 40 CB ALA B 10 0.092 0.138 -9.413 0.057 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3558.92 ENERGY -1.72497E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.219 0.263 0.627 0.212 +ATOM 3 CA ALA A 2 4.086 -3.800 0.000 0.008 +ATOM 4 CB ALA A 2 3.989 -4.483 0.292 0.114 +ATOM 5 CA ALA A 3 1.542 -3.855 -2.859 0.002 +ATOM 6 CB ALA A 3 1.396 -3.312 -3.332 0.009 +ATOM 7 CA ALA A 4 3.918 -6.375 -4.625 0.008 +ATOM 8 CB ALA A 4 4.603 -6.682 -4.755 0.046 +ATOM 9 CA ALA A 5 2.858 -8.894 -1.872 0.061 +ATOM 10 CB ALA A 5 3.104 -8.873 -1.213 0.073 +ATOM 11 CA ALA A 6 -0.751 -8.019 -2.486 0.010 +ATOM 12 CB ALA A 6 -0.994 -7.431 -2.214 0.016 +ATOM 13 CA ALA A 7 -0.160 -8.220 -6.249 0.006 +ATOM 14 CB ALA A 7 0.078 -7.699 -6.778 0.046 +ATOM 15 CA ALA A 8 1.720 -11.460 -5.819 0.014 +ATOM 16 CB ALA A 8 2.517 -11.302 -5.677 0.003 +ATOM 17 CA ALA A 9 -1.451 -13.178 -4.588 0.018 +ATOM 18 CB ALA A 9 -2.143 -13.059 -4.463 0.041 +ATOM 19 CA ALA A 10 -0.624 -16.295 -6.611 0.018 +ATOM 20 CB ALA A 10 -1.160 -16.718 -6.968 0.014 +TER +ATOM 21 CA ALA B 1 5.992 -14.223 -10.037 0.006 +ATOM 22 CB ALA B 1 5.835 -13.475 -9.969 0.038 +ATOM 23 CA ALA B 2 6.295 -15.343 -6.422 0.005 +ATOM 24 CB ALA B 2 6.229 -16.053 -6.183 0.028 +ATOM 25 CA ALA B 3 9.728 -13.688 -6.119 0.003 +ATOM 26 CB ALA B 3 10.114 -13.595 -6.650 0.009 +ATOM 27 CA ALA B 4 8.570 -10.112 -6.068 0.039 +ATOM 28 CB ALA B 4 8.198 -10.032 -5.457 0.117 +ATOM 29 CA ALA B 5 10.287 -6.799 -6.770 0.023 +ATOM 30 CB ALA B 5 10.119 -6.878 -7.515 0.013 +ATOM 31 CA ALA B 6 8.549 -4.171 -4.562 0.013 +ATOM 32 CB ALA B 6 8.629 -3.532 -4.152 0.073 +ATOM 33 CA ALA B 7 6.281 -1.635 -6.229 0.035 +ATOM 34 CB ALA B 7 6.062 -1.877 -6.903 0.038 +ATOM 35 CA ALA B 8 4.850 1.219 -4.177 0.052 +ATOM 36 CB ALA B 8 5.145 1.069 -3.479 0.030 +ATOM 37 CA ALA B 9 3.787 3.211 -7.245 0.026 +ATOM 38 CB ALA B 9 3.968 3.619 -7.874 0.219 +ATOM 39 CA ALA B 10 1.002 0.575 -7.274 0.000 +ATOM 40 CB ALA B 10 0.354 0.727 -7.587 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3568.92 ENERGY -9.81115E+00 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.229 0.151 0.555 0.054 +ATOM 3 CA ALA A 2 3.796 -3.778 0.000 0.002 +ATOM 4 CB ALA A 2 3.561 -4.448 0.168 0.029 +ATOM 5 CA ALA A 3 2.440 -3.762 -3.477 0.001 +ATOM 6 CB ALA A 3 2.060 -3.368 -3.919 0.100 +ATOM 7 CA ALA A 4 4.795 -6.747 -4.204 0.012 +ATOM 8 CB ALA A 4 5.365 -7.195 -4.169 0.121 +ATOM 9 CA ALA A 5 3.156 -8.840 -1.516 0.006 +ATOM 10 CB ALA A 5 3.200 -8.692 -0.837 0.039 +ATOM 11 CA ALA A 6 -0.309 -7.940 -2.839 0.012 +ATOM 12 CB ALA A 6 -0.751 -7.392 -2.965 0.136 +ATOM 13 CA ALA A 7 0.699 -9.350 -6.224 0.031 +ATOM 14 CB ALA A 7 0.753 -9.031 -6.919 0.029 +ATOM 15 CA ALA A 8 2.507 -12.281 -4.530 0.013 +ATOM 16 CB ALA A 8 2.983 -12.445 -3.919 0.020 +ATOM 17 CA ALA A 9 -0.908 -13.846 -3.539 0.015 +ATOM 18 CB ALA A 9 -1.463 -13.367 -3.560 0.036 +ATOM 19 CA ALA A 10 -0.491 -17.184 -5.227 0.019 +ATOM 20 CB ALA A 10 -0.681 -17.911 -5.390 0.092 +TER +ATOM 21 CA ALA B 1 6.284 -14.655 -9.565 0.023 +ATOM 22 CB ALA B 1 6.513 -13.970 -9.547 0.035 +ATOM 23 CA ALA B 2 6.472 -16.199 -6.097 0.003 +ATOM 24 CB ALA B 2 6.362 -16.944 -6.018 0.073 +ATOM 25 CA ALA B 3 9.784 -14.654 -5.375 0.028 +ATOM 26 CB ALA B 3 10.415 -14.274 -5.573 0.139 +ATOM 27 CA ALA B 4 8.231 -11.269 -4.395 0.013 +ATOM 28 CB ALA B 4 7.914 -11.014 -3.746 0.038 +ATOM 29 CA ALA B 5 10.033 -7.911 -4.898 0.056 +ATOM 30 CB ALA B 5 10.304 -8.035 -5.563 0.058 +ATOM 31 CA ALA B 6 9.615 -4.138 -4.531 0.013 +ATOM 32 CB ALA B 6 10.040 -3.481 -4.447 0.003 +ATOM 33 CA ALA B 7 7.135 -2.316 -6.769 0.003 +ATOM 34 CB ALA B 7 6.843 -2.705 -6.110 0.053 +ATOM 35 CA ALA B 8 6.204 1.381 -6.323 0.003 +ATOM 36 CB ALA B 8 6.729 1.668 -6.819 0.014 +ATOM 37 CA ALA B 9 3.356 1.149 -8.816 0.034 +ATOM 38 CB ALA B 9 3.611 0.654 -9.369 0.016 +ATOM 39 CA ALA B 10 -0.425 0.299 -9.043 0.000 +ATOM 40 CB ALA B 10 -0.883 0.832 -8.970 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3574.79 ENERGY -8.64104E+00 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.212 0.591 0.121 0.017 +ATOM 3 CA ALA A 2 3.659 -3.743 0.000 0.004 +ATOM 4 CB ALA A 2 3.497 -4.100 0.620 0.038 +ATOM 5 CA ALA A 3 2.362 -3.736 -3.588 0.054 +ATOM 6 CB ALA A 3 2.434 -3.225 -4.005 0.011 +ATOM 7 CA ALA A 4 4.358 -6.933 -4.293 0.007 +ATOM 8 CB ALA A 4 5.137 -6.948 -4.163 0.062 +ATOM 9 CA ALA A 5 2.529 -8.825 -1.568 0.005 +ATOM 10 CB ALA A 5 2.645 -8.629 -0.887 0.011 +ATOM 11 CA ALA A 6 -0.830 -7.675 -2.764 0.003 +ATOM 12 CB ALA A 6 -1.235 -7.140 -2.819 0.035 +ATOM 13 CA ALA A 7 0.067 -9.067 -6.254 0.018 +ATOM 14 CB ALA A 7 0.456 -8.636 -6.711 0.033 +ATOM 15 CA ALA A 8 1.936 -11.946 -4.677 0.048 +ATOM 16 CB ALA A 8 2.438 -11.457 -4.444 0.013 +ATOM 17 CA ALA A 9 -1.346 -13.452 -3.700 0.004 +ATOM 18 CB ALA A 9 -2.091 -13.385 -3.828 0.039 +ATOM 19 CA ALA A 10 -0.123 -16.881 -4.897 0.002 +ATOM 20 CB ALA A 10 -0.525 -17.255 -4.486 0.072 +TER +ATOM 21 CA ALA B 1 6.742 -14.224 -9.584 0.003 +ATOM 22 CB ALA B 1 7.064 -13.538 -9.289 0.005 +ATOM 23 CA ALA B 2 6.120 -15.708 -6.062 0.008 +ATOM 24 CB ALA B 2 5.747 -16.354 -5.816 0.036 +ATOM 25 CA ALA B 3 9.212 -14.127 -4.535 0.006 +ATOM 26 CB ALA B 3 9.420 -14.415 -5.247 0.027 +ATOM 27 CA ALA B 4 8.313 -10.433 -4.522 0.006 +ATOM 28 CB ALA B 4 7.803 -10.175 -4.037 0.098 +ATOM 29 CA ALA B 5 10.336 -7.246 -4.785 0.025 +ATOM 30 CB ALA B 5 10.514 -6.912 -5.399 0.058 +ATOM 31 CA ALA B 6 8.902 -3.749 -4.445 0.009 +ATOM 32 CB ALA B 6 9.542 -3.395 -4.242 0.078 +ATOM 33 CA ALA B 7 6.603 -1.848 -6.767 0.063 +ATOM 34 CB ALA B 7 5.858 -1.669 -6.613 0.070 +ATOM 35 CA ALA B 8 5.973 1.824 -6.470 0.011 +ATOM 36 CB ALA B 8 6.527 2.290 -6.637 0.023 +ATOM 37 CA ALA B 9 3.082 1.617 -9.011 0.072 +ATOM 38 CB ALA B 9 3.048 0.915 -9.269 0.014 +ATOM 39 CA ALA B 10 -0.753 1.148 -8.894 0.000 +ATOM 40 CB ALA B 10 -1.324 1.651 -8.884 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3584.61 ENERGY -1.77495E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.256 0.449 0.343 0.015 +ATOM 3 CA ALA A 2 3.891 -3.778 0.000 0.008 +ATOM 4 CB ALA A 2 3.669 -4.448 0.230 0.008 +ATOM 5 CA ALA A 3 1.501 -4.032 -2.916 0.011 +ATOM 6 CB ALA A 3 1.488 -3.474 -3.356 0.038 +ATOM 7 CA ALA A 4 3.374 -7.112 -4.149 0.039 +ATOM 8 CB ALA A 4 4.036 -7.367 -4.009 0.011 +ATOM 9 CA ALA A 5 2.417 -8.990 -1.006 0.004 +ATOM 10 CB ALA A 5 2.792 -8.930 -0.350 0.058 +ATOM 11 CA ALA A 6 -1.267 -8.826 -1.784 0.000 +ATOM 12 CB ALA A 6 -1.881 -8.552 -1.581 0.014 +ATOM 13 CA ALA A 7 -0.371 -9.218 -5.439 0.007 +ATOM 14 CB ALA A 7 -0.173 -8.611 -5.904 0.046 +ATOM 15 CA ALA A 8 1.583 -12.416 -4.721 0.006 +ATOM 16 CB ALA A 8 1.967 -12.357 -4.166 0.027 +ATOM 17 CA ALA A 9 -1.500 -13.885 -2.972 0.005 +ATOM 18 CB ALA A 9 -1.920 -13.435 -3.312 0.009 +ATOM 19 CA ALA A 10 -0.932 -17.408 -4.216 0.007 +ATOM 20 CB ALA A 10 -1.564 -17.932 -4.155 0.009 +TER +ATOM 21 CA ALA B 1 5.481 -15.015 -7.782 0.018 +ATOM 22 CB ALA B 1 5.775 -14.746 -8.454 0.003 +ATOM 23 CA ALA B 2 5.624 -15.075 -3.979 0.026 +ATOM 24 CB ALA B 2 5.184 -15.503 -3.556 0.049 +ATOM 25 CA ALA B 3 9.315 -14.256 -3.880 0.064 +ATOM 26 CB ALA B 3 9.736 -14.291 -4.555 0.016 +ATOM 27 CA ALA B 4 8.257 -10.614 -3.527 0.025 +ATOM 28 CB ALA B 4 8.037 -10.258 -2.968 0.085 +ATOM 29 CA ALA B 5 9.709 -7.354 -4.650 0.029 +ATOM 30 CB ALA B 5 10.193 -7.008 -5.052 0.034 +ATOM 31 CA ALA B 6 8.340 -3.792 -3.972 0.066 +ATOM 32 CB ALA B 6 8.972 -3.623 -3.656 0.070 +ATOM 33 CA ALA B 7 6.338 -1.856 -6.610 0.020 +ATOM 34 CB ALA B 7 5.920 -2.366 -6.914 0.139 +ATOM 35 CA ALA B 8 4.458 1.251 -5.650 0.025 +ATOM 36 CB ALA B 8 4.888 1.923 -5.451 0.151 +ATOM 37 CA ALA B 9 3.268 1.647 -9.150 0.025 +ATOM 38 CB ALA B 9 3.580 1.633 -9.820 0.021 +ATOM 39 CA ALA B 10 0.320 -0.680 -8.540 0.000 +ATOM 40 CB ALA B 10 -0.346 -0.435 -8.728 0.182 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3594.61 ENERGY -2.01451E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.207 0.387 0.478 0.029 +ATOM 3 CA ALA A 2 3.937 -3.816 0.000 0.018 +ATOM 4 CB ALA A 2 3.806 -4.203 0.609 0.021 +ATOM 5 CA ALA A 3 1.036 -4.013 -2.513 0.018 +ATOM 6 CB ALA A 3 0.776 -3.434 -2.879 0.020 +ATOM 7 CA ALA A 4 2.917 -6.456 -4.698 0.024 +ATOM 8 CB ALA A 4 3.633 -6.659 -4.624 0.040 +ATOM 9 CA ALA A 5 2.881 -9.091 -1.988 0.024 +ATOM 10 CB ALA A 5 2.864 -9.322 -1.310 0.068 +ATOM 11 CA ALA A 6 -0.822 -8.444 -1.638 0.010 +ATOM 12 CB ALA A 6 -1.102 -7.792 -1.314 0.049 +ATOM 13 CA ALA A 7 -1.210 -9.216 -5.269 0.011 +ATOM 14 CB ALA A 7 -0.874 -8.619 -5.514 0.045 +ATOM 15 CA ALA A 8 0.447 -12.595 -4.777 0.001 +ATOM 16 CB ALA A 8 0.836 -12.990 -4.210 0.067 +ATOM 17 CA ALA A 9 -2.337 -13.879 -2.436 0.020 +ATOM 18 CB ALA A 9 -3.106 -13.799 -2.408 0.029 +ATOM 19 CA ALA A 10 -2.023 -17.263 -4.317 0.005 +ATOM 20 CB ALA A 10 -2.720 -17.480 -4.513 0.026 +TER +ATOM 21 CA ALA B 1 4.427 -15.315 -5.860 0.016 +ATOM 22 CB ALA B 1 4.027 -14.652 -5.955 0.043 +ATOM 23 CA ALA B 2 6.401 -15.230 -2.607 0.019 +ATOM 24 CB ALA B 2 6.327 -15.556 -1.985 0.187 +ATOM 25 CA ALA B 3 9.166 -13.057 -3.990 0.035 +ATOM 26 CB ALA B 3 9.441 -13.201 -4.690 0.019 +ATOM 27 CA ALA B 4 7.338 -9.685 -3.815 0.024 +ATOM 28 CB ALA B 4 7.013 -9.490 -3.235 0.255 +ATOM 29 CA ALA B 5 9.635 -6.719 -4.615 0.005 +ATOM 30 CB ALA B 5 9.804 -6.431 -5.312 0.018 +ATOM 31 CA ALA B 6 8.396 -3.371 -3.315 0.014 +ATOM 32 CB ALA B 6 8.576 -2.701 -2.937 0.040 +ATOM 33 CA ALA B 7 5.724 -1.974 -5.703 0.018 +ATOM 34 CB ALA B 7 5.204 -2.412 -5.821 0.042 +ATOM 35 CA ALA B 8 3.498 1.021 -4.792 0.005 +ATOM 36 CB ALA B 8 3.515 1.485 -4.213 0.156 +ATOM 37 CA ALA B 9 3.084 2.068 -8.350 0.025 +ATOM 38 CB ALA B 9 3.743 1.709 -8.482 0.003 +ATOM 39 CA ALA B 10 0.986 -1.041 -9.050 0.000 +ATOM 40 CB ALA B 10 0.336 -0.824 -9.151 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3604.61 ENERGY -2.03680E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.546 -0.109 0.081 0.004 +ATOM 3 CA ALA A 2 3.993 -3.810 0.000 0.024 +ATOM 4 CB ALA A 2 3.637 -4.285 0.485 0.046 +ATOM 5 CA ALA A 3 1.100 -4.057 -2.467 0.030 +ATOM 6 CB ALA A 3 1.026 -3.643 -2.994 0.071 +ATOM 7 CA ALA A 4 2.494 -7.355 -3.675 0.020 +ATOM 8 CB ALA A 4 3.092 -7.843 -3.790 0.017 +ATOM 9 CA ALA A 5 2.901 -8.657 -0.149 0.047 +ATOM 10 CB ALA A 5 3.493 -8.444 0.316 0.028 +ATOM 11 CA ALA A 6 -0.546 -7.343 0.626 0.072 +ATOM 12 CB ALA A 6 -0.385 -6.627 0.802 0.049 +ATOM 13 CA ALA A 7 -1.747 -9.351 -2.382 0.011 +ATOM 14 CB ALA A 7 -1.528 -9.521 -3.074 0.046 +ATOM 15 CA ALA A 8 -0.028 -12.472 -1.088 0.005 +ATOM 16 CB ALA A 8 0.530 -12.549 -0.531 0.019 +ATOM 17 CA ALA A 9 -2.869 -13.238 1.443 0.006 +ATOM 18 CB ALA A 9 -3.507 -12.944 1.615 0.031 +ATOM 19 CA ALA A 10 -2.760 -16.971 0.710 0.024 +ATOM 20 CB ALA A 10 -2.959 -17.466 0.171 0.065 +TER +ATOM 21 CA ALA B 1 5.108 -15.854 0.142 0.030 +ATOM 22 CB ALA B 1 4.775 -15.778 -0.483 0.023 +ATOM 23 CA ALA B 2 7.779 -14.425 2.452 0.028 +ATOM 24 CB ALA B 2 7.661 -15.105 2.752 0.129 +ATOM 25 CA ALA B 3 10.060 -13.887 -0.525 0.006 +ATOM 26 CB ALA B 3 10.194 -14.405 -1.029 0.036 +ATOM 27 CA ALA B 4 8.722 -10.364 -1.055 0.022 +ATOM 28 CB ALA B 4 8.093 -10.230 -0.895 0.072 +ATOM 29 CA ALA B 5 9.958 -6.988 -2.155 0.016 +ATOM 30 CB ALA B 5 10.111 -7.142 -2.891 0.045 +ATOM 31 CA ALA B 6 7.997 -3.791 -1.592 0.033 +ATOM 32 CB ALA B 6 7.676 -3.089 -1.658 0.013 +ATOM 33 CA ALA B 7 6.216 -3.006 -4.895 0.014 +ATOM 34 CB ALA B 7 6.295 -3.735 -4.919 0.102 +ATOM 35 CA ALA B 8 3.032 -0.902 -5.311 0.022 +ATOM 36 CB ALA B 8 2.762 -0.529 -4.818 0.006 +ATOM 37 CA ALA B 9 2.383 -0.091 -8.982 0.047 +ATOM 38 CB ALA B 9 2.967 0.149 -9.156 0.056 +ATOM 39 CA ALA B 10 0.194 -3.131 -9.405 0.000 +ATOM 40 CB ALA B 10 -0.225 -3.084 -10.009 0.011 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3614.61 ENERGY -2.32352E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 3.825 0.419 0.516 0.012 +ATOM 3 CA ALA A 2 4.062 -3.782 0.000 0.009 +ATOM 4 CB ALA A 2 3.770 -4.454 -0.042 0.027 +ATOM 5 CA ALA A 3 1.419 -4.139 -2.805 0.003 +ATOM 6 CB ALA A 3 1.288 -3.669 -3.364 0.074 +ATOM 7 CA ALA A 4 3.179 -7.081 -4.338 0.023 +ATOM 8 CB ALA A 4 3.874 -7.234 -4.458 0.118 +ATOM 9 CA ALA A 5 3.381 -8.816 -0.962 0.059 +ATOM 10 CB ALA A 5 3.898 -8.663 -0.439 0.091 +ATOM 11 CA ALA A 6 -0.112 -7.762 0.078 0.009 +ATOM 12 CB ALA A 6 0.125 -7.090 0.409 0.038 +ATOM 13 CA ALA A 7 -1.291 -8.798 -3.324 0.004 +ATOM 14 CB ALA A 7 -0.944 -8.639 -3.988 0.030 +ATOM 15 CA ALA A 8 0.339 -12.260 -3.059 0.016 +ATOM 16 CB ALA A 8 1.057 -12.291 -3.067 0.058 +ATOM 17 CA ALA A 9 -1.613 -12.857 0.122 0.028 +ATOM 18 CB ALA A 9 -1.919 -12.232 0.210 0.069 +ATOM 19 CA ALA A 10 -2.418 -16.424 -0.968 0.012 +ATOM 20 CB ALA A 10 -2.371 -16.815 -1.574 0.019 +TER +ATOM 21 CA ALA B 1 6.099 -16.294 0.009 0.022 +ATOM 22 CB ALA B 1 5.603 -15.789 -0.175 0.048 +ATOM 23 CA ALA B 2 9.726 -15.525 0.722 0.010 +ATOM 24 CB ALA B 2 10.049 -16.195 0.805 0.085 +ATOM 25 CA ALA B 3 11.847 -13.576 -1.778 0.030 +ATOM 26 CB ALA B 3 11.900 -13.590 -2.476 0.000 +ATOM 27 CA ALA B 4 9.718 -10.435 -1.375 0.037 +ATOM 28 CB ALA B 4 9.446 -10.799 -0.792 0.028 +ATOM 29 CA ALA B 5 11.312 -6.962 -1.822 0.027 +ATOM 30 CB ALA B 5 11.838 -7.207 -2.195 0.054 +ATOM 31 CA ALA B 6 8.382 -4.635 -2.348 0.030 +ATOM 32 CB ALA B 6 8.171 -4.059 -1.940 0.128 +ATOM 33 CA ALA B 7 6.618 -2.925 -5.303 0.015 +ATOM 34 CB ALA B 7 6.789 -3.501 -5.848 0.066 +ATOM 35 CA ALA B 8 3.834 -0.433 -4.819 0.017 +ATOM 36 CB ALA B 8 4.036 0.238 -4.489 0.059 +ATOM 37 CA ALA B 9 2.782 1.198 -8.081 0.030 +ATOM 38 CB ALA B 9 3.122 1.679 -8.549 0.004 +ATOM 39 CA ALA B 10 -0.209 -1.053 -8.569 0.000 +ATOM 40 CB ALA B 10 -0.608 -1.013 -9.227 0.096 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3624.61 ENERGY -2.48311E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.077 +ATOM 2 CB ALA A 1 4.373 -0.017 0.499 0.032 +ATOM 3 CA ALA A 2 3.748 -3.791 0.000 0.022 +ATOM 4 CB ALA A 2 3.544 -4.202 0.582 0.033 +ATOM 5 CA ALA A 3 0.857 -3.999 -2.397 0.018 +ATOM 6 CB ALA A 3 0.664 -3.431 -2.886 0.012 +ATOM 7 CA ALA A 4 2.338 -7.218 -3.851 0.018 +ATOM 8 CB ALA A 4 2.815 -7.014 -3.337 0.040 +ATOM 9 CA ALA A 5 2.290 -8.586 -0.329 0.063 +ATOM 10 CB ALA A 5 2.676 -8.393 0.227 0.039 +ATOM 11 CA ALA A 6 -1.437 -7.889 -0.112 0.035 +ATOM 12 CB ALA A 6 -1.968 -7.361 0.015 0.023 +ATOM 13 CA ALA A 7 -1.722 -9.820 -3.327 0.015 +ATOM 14 CB ALA A 7 -1.531 -9.480 -3.935 0.062 +ATOM 15 CA ALA A 8 0.443 -12.618 -2.001 0.004 +ATOM 16 CB ALA A 8 1.204 -12.534 -1.832 0.031 +ATOM 17 CA ALA A 9 -1.309 -12.376 1.363 0.004 +ATOM 18 CB ALA A 9 -1.516 -11.685 1.581 0.053 +ATOM 19 CA ALA A 10 -2.616 -15.882 0.985 0.047 +ATOM 20 CB ALA A 10 -2.829 -16.406 0.464 0.015 +TER +ATOM 21 CA ALA B 1 5.824 -16.171 1.953 0.046 +ATOM 22 CB ALA B 1 5.698 -15.488 1.660 0.025 +ATOM 23 CA ALA B 2 9.537 -16.465 2.801 0.001 +ATOM 24 CB ALA B 2 10.130 -16.828 3.217 0.024 +ATOM 25 CA ALA B 3 10.314 -14.277 -0.202 0.045 +ATOM 26 CB ALA B 3 9.690 -14.544 -0.447 0.109 +ATOM 27 CA ALA B 4 10.034 -10.584 0.854 0.018 +ATOM 28 CB ALA B 4 10.531 -10.750 1.391 0.007 +ATOM 29 CA ALA B 5 10.052 -7.356 -1.123 0.028 +ATOM 30 CB ALA B 5 10.233 -7.755 -1.709 0.058 +ATOM 31 CA ALA B 6 7.254 -4.955 -1.779 0.010 +ATOM 32 CB ALA B 6 7.161 -4.327 -1.388 0.040 +ATOM 33 CA ALA B 7 5.892 -3.808 -5.182 0.009 +ATOM 34 CB ALA B 7 5.503 -4.431 -5.411 0.042 +ATOM 35 CA ALA B 8 3.550 -0.785 -4.876 0.000 +ATOM 36 CB ALA B 8 3.925 -0.773 -4.238 0.017 +ATOM 37 CA ALA B 9 1.938 0.605 -7.990 0.059 +ATOM 38 CB ALA B 9 2.119 0.769 -8.664 0.052 +ATOM 39 CA ALA B 10 -1.568 -0.381 -6.930 0.000 +ATOM 40 CB ALA B 10 -2.179 -0.388 -7.480 0.051 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3634.47 ENERGY -1.19440E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.052 +ATOM 2 CB ALA A 1 4.178 0.385 0.466 0.055 +ATOM 3 CA ALA A 2 3.919 -3.781 0.000 0.011 +ATOM 4 CB ALA A 2 3.745 -4.386 0.439 0.046 +ATOM 5 CA ALA A 3 1.817 -3.849 -3.122 0.003 +ATOM 6 CB ALA A 3 1.543 -3.511 -3.788 0.006 +ATOM 7 CA ALA A 4 3.297 -7.124 -4.391 0.014 +ATOM 8 CB ALA A 4 4.002 -7.012 -4.276 0.024 +ATOM 9 CA ALA A 5 3.035 -8.679 -0.920 0.013 +ATOM 10 CB ALA A 5 3.477 -8.704 -0.292 0.047 +ATOM 11 CA ALA A 6 -0.730 -8.351 -1.038 0.009 +ATOM 12 CB ALA A 6 -0.821 -7.783 -1.430 0.014 +ATOM 13 CA ALA A 7 -0.861 -10.956 -3.811 0.005 +ATOM 14 CB ALA A 7 -0.676 -10.858 -4.542 0.104 +ATOM 15 CA ALA A 8 1.894 -12.953 -1.988 0.002 +ATOM 16 CB ALA A 8 2.610 -12.664 -1.687 0.025 +ATOM 17 CA ALA A 9 -0.247 -13.206 1.229 0.027 +ATOM 18 CB ALA A 9 -0.862 -12.815 1.295 0.012 +ATOM 19 CA ALA A 10 -1.309 -16.660 0.004 0.015 +ATOM 20 CB ALA A 10 -1.653 -16.566 -0.629 0.023 +TER +ATOM 21 CA ALA B 1 6.192 -16.852 1.159 0.036 +ATOM 22 CB ALA B 1 5.607 -16.369 1.309 0.025 +ATOM 23 CA ALA B 2 9.792 -17.461 2.133 0.005 +ATOM 24 CB ALA B 2 10.224 -17.773 1.525 0.051 +ATOM 25 CA ALA B 3 11.035 -14.459 0.131 0.020 +ATOM 26 CB ALA B 3 10.482 -14.181 -0.250 0.024 +ATOM 27 CA ALA B 4 10.774 -10.668 0.664 0.004 +ATOM 28 CB ALA B 4 10.985 -10.104 1.246 0.022 +ATOM 29 CA ALA B 5 11.340 -8.873 -2.624 0.011 +ATOM 30 CB ALA B 5 10.969 -9.227 -3.116 0.026 +ATOM 31 CA ALA B 6 9.080 -5.813 -2.788 0.027 +ATOM 32 CB ALA B 6 8.930 -5.445 -2.222 0.057 +ATOM 33 CA ALA B 7 7.631 -3.777 -5.669 0.005 +ATOM 34 CB ALA B 7 7.931 -3.842 -6.328 0.063 +ATOM 35 CA ALA B 8 4.571 -1.360 -5.868 0.006 +ATOM 36 CB ALA B 8 4.718 -0.738 -5.598 0.057 +ATOM 37 CA ALA B 9 2.357 0.111 -8.526 0.002 +ATOM 38 CB ALA B 9 2.456 -0.170 -9.148 0.044 +ATOM 39 CA ALA B 10 -0.454 0.973 -6.066 0.000 +ATOM 40 CB ALA B 10 -1.113 1.112 -6.178 0.162 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3642.82 ENERGY -2.11329E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.150 0.494 0.468 0.059 +ATOM 3 CA ALA A 2 3.980 -3.793 0.000 0.014 +ATOM 4 CB ALA A 2 4.095 -4.145 0.644 0.021 +ATOM 5 CA ALA A 3 1.883 -4.260 -3.175 0.003 +ATOM 6 CB ALA A 3 1.827 -3.584 -3.481 0.071 +ATOM 7 CA ALA A 4 4.257 -7.016 -4.380 0.035 +ATOM 8 CB ALA A 4 4.924 -6.893 -4.637 0.033 +ATOM 9 CA ALA A 5 4.236 -8.646 -0.957 0.009 +ATOM 10 CB ALA A 5 4.359 -8.260 -0.337 0.025 +ATOM 11 CA ALA A 6 0.432 -8.828 -1.051 0.009 +ATOM 12 CB ALA A 6 0.514 -8.144 -1.443 0.027 +ATOM 13 CA ALA A 7 0.723 -11.183 -4.066 0.010 +ATOM 14 CB ALA A 7 0.582 -11.079 -4.787 0.125 +ATOM 15 CA ALA A 8 3.328 -13.225 -2.187 0.017 +ATOM 16 CB ALA A 8 3.780 -12.938 -1.725 0.013 +ATOM 17 CA ALA A 9 0.733 -14.151 0.364 0.015 +ATOM 18 CB ALA A 9 -0.020 -14.111 0.559 0.060 +ATOM 19 CA ALA A 10 -0.046 -17.427 -1.524 0.006 +ATOM 20 CB ALA A 10 -0.124 -17.750 -2.200 0.020 +TER +ATOM 21 CA ALA B 1 6.863 -17.326 -0.844 0.044 +ATOM 22 CB ALA B 1 6.735 -16.792 -1.277 0.006 +ATOM 23 CA ALA B 2 10.002 -17.184 1.256 0.061 +ATOM 24 CB ALA B 2 10.091 -17.923 1.250 0.103 +ATOM 25 CA ALA B 3 11.235 -14.631 -1.185 0.010 +ATOM 26 CB ALA B 3 11.020 -14.391 -1.878 0.135 +ATOM 27 CA ALA B 4 11.026 -11.019 -0.026 0.002 +ATOM 28 CB ALA B 4 11.259 -10.501 0.517 0.073 +ATOM 29 CA ALA B 5 11.718 -8.707 -3.010 0.011 +ATOM 30 CB ALA B 5 11.316 -9.002 -3.558 0.000 +ATOM 31 CA ALA B 6 9.069 -5.988 -3.372 0.013 +ATOM 32 CB ALA B 6 8.808 -5.766 -2.710 0.014 +ATOM 33 CA ALA B 7 8.904 -3.215 -5.925 0.033 +ATOM 34 CB ALA B 7 9.014 -3.333 -6.708 0.116 +ATOM 35 CA ALA B 8 5.945 -1.115 -4.901 0.035 +ATOM 36 CB ALA B 8 5.607 -0.543 -4.461 0.019 +ATOM 37 CA ALA B 9 3.689 0.579 -7.394 0.005 +ATOM 38 CB ALA B 9 3.829 -0.012 -7.922 0.053 +ATOM 39 CA ALA B 10 1.632 2.338 -4.729 0.000 +ATOM 40 CB ALA B 10 0.980 2.804 -4.960 0.061 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3652.82 ENERGY -1.99083E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.212 0.293 0.531 0.011 +ATOM 3 CA ALA A 2 4.275 -3.764 0.000 0.005 +ATOM 4 CB ALA A 2 4.030 -4.268 0.525 0.041 +ATOM 5 CA ALA A 3 2.090 -4.131 -3.084 0.015 +ATOM 6 CB ALA A 3 1.761 -3.530 -3.327 0.123 +ATOM 7 CA ALA A 4 4.714 -6.431 -4.581 0.012 +ATOM 8 CB ALA A 4 5.449 -6.393 -4.782 0.056 +ATOM 9 CA ALA A 5 4.902 -8.207 -1.225 0.005 +ATOM 10 CB ALA A 5 5.274 -7.829 -0.667 0.026 +ATOM 11 CA ALA A 6 1.270 -9.075 -1.705 0.004 +ATOM 12 CB ALA A 6 0.578 -8.965 -2.007 0.004 +ATOM 13 CA ALA A 7 1.973 -9.771 -5.392 0.008 +ATOM 14 CB ALA A 7 2.038 -9.356 -5.975 0.001 +ATOM 15 CA ALA A 8 4.506 -12.278 -4.283 0.015 +ATOM 16 CB ALA A 8 5.033 -12.160 -3.826 0.047 +ATOM 17 CA ALA A 9 1.745 -14.117 -2.445 0.018 +ATOM 18 CB ALA A 9 1.205 -13.783 -2.101 0.022 +ATOM 19 CA ALA A 10 0.885 -16.074 -5.622 0.010 +ATOM 20 CB ALA A 10 0.875 -16.047 -6.433 0.008 +TER +ATOM 21 CA ALA B 1 7.585 -16.487 -5.482 0.040 +ATOM 22 CB ALA B 1 7.461 -15.738 -5.517 0.027 +ATOM 23 CA ALA B 2 9.431 -16.120 -2.151 0.006 +ATOM 24 CB ALA B 2 9.008 -16.595 -1.738 0.047 +ATOM 25 CA ALA B 3 12.533 -14.419 -3.650 0.012 +ATOM 26 CB ALA B 3 12.942 -14.415 -4.389 0.177 +ATOM 27 CA ALA B 4 10.782 -11.110 -2.861 0.006 +ATOM 28 CB ALA B 4 10.328 -11.167 -2.348 0.072 +ATOM 29 CA ALA B 5 11.817 -7.837 -4.369 0.009 +ATOM 30 CB ALA B 5 11.973 -8.003 -5.051 0.058 +ATOM 31 CA ALA B 6 9.963 -4.897 -2.951 0.019 +ATOM 32 CB ALA B 6 10.186 -4.942 -2.261 0.057 +ATOM 33 CA ALA B 7 8.581 -2.089 -5.080 0.016 +ATOM 34 CB ALA B 7 7.956 -2.386 -5.356 0.067 +ATOM 35 CA ALA B 8 6.749 1.000 -3.957 0.002 +ATOM 36 CB ALA B 8 6.904 0.982 -3.249 0.052 +ATOM 37 CA ALA B 9 5.237 4.317 -5.121 0.003 +ATOM 38 CB ALA B 9 5.703 4.408 -5.656 0.271 +ATOM 39 CA ALA B 10 2.218 3.841 -2.990 0.000 +ATOM 40 CB ALA B 10 1.730 4.230 -2.582 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3662.82 ENERGY -2.16095E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.224 0.228 0.561 0.025 +ATOM 3 CA ALA A 2 3.950 -3.835 0.000 0.025 +ATOM 4 CB ALA A 2 3.716 -4.519 -0.093 0.010 +ATOM 5 CA ALA A 3 2.960 -3.667 -3.711 0.009 +ATOM 6 CB ALA A 3 2.714 -3.002 -3.964 0.044 +ATOM 7 CA ALA A 4 6.299 -5.208 -4.707 0.011 +ATOM 8 CB ALA A 4 7.043 -5.181 -4.586 0.070 +ATOM 9 CA ALA A 5 5.976 -7.975 -2.142 0.015 +ATOM 10 CB ALA A 5 6.121 -8.289 -1.517 0.059 +ATOM 11 CA ALA A 6 2.259 -8.272 -3.036 0.003 +ATOM 12 CB ALA A 6 1.701 -7.680 -2.967 0.082 +ATOM 13 CA ALA A 7 3.086 -8.224 -6.719 0.014 +ATOM 14 CB ALA A 7 3.202 -7.717 -7.224 0.067 +ATOM 15 CA ALA A 8 5.952 -10.566 -6.198 0.014 +ATOM 16 CB ALA A 8 6.235 -10.392 -5.522 0.085 +ATOM 17 CA ALA A 9 3.865 -13.200 -4.408 0.080 +ATOM 18 CB ALA A 9 3.356 -13.061 -3.907 0.057 +ATOM 19 CA ALA A 10 1.609 -13.768 -7.428 0.051 +ATOM 20 CB ALA A 10 1.436 -13.334 -7.985 0.132 +TER +ATOM 21 CA ALA B 1 9.533 -15.625 -8.581 0.043 +ATOM 22 CB ALA B 1 9.313 -14.951 -8.627 0.054 +ATOM 23 CA ALA B 2 10.001 -15.627 -4.790 0.017 +ATOM 24 CB ALA B 2 10.010 -16.127 -4.287 0.120 +ATOM 25 CA ALA B 3 12.953 -13.208 -4.883 0.012 +ATOM 26 CB ALA B 3 13.725 -13.390 -4.850 0.030 +ATOM 27 CA ALA B 4 11.253 -9.925 -5.717 0.018 +ATOM 28 CB ALA B 4 10.512 -9.949 -5.728 0.049 +ATOM 29 CA ALA B 5 12.054 -6.326 -4.844 0.010 +ATOM 30 CB ALA B 5 12.397 -6.409 -5.500 0.008 +ATOM 31 CA ALA B 6 10.632 -3.187 -3.304 0.002 +ATOM 32 CB ALA B 6 11.168 -3.236 -2.725 0.081 +ATOM 33 CA ALA B 7 9.463 0.009 -4.914 0.011 +ATOM 34 CB ALA B 7 9.023 0.037 -5.522 0.033 +ATOM 35 CA ALA B 8 7.179 2.506 -3.145 0.002 +ATOM 36 CB ALA B 8 7.343 1.939 -2.678 0.018 +ATOM 37 CA ALA B 9 7.473 6.227 -4.008 0.015 +ATOM 38 CB ALA B 9 8.122 6.144 -4.478 0.012 +ATOM 39 CA ALA B 10 4.035 7.333 -2.758 0.000 +ATOM 40 CB ALA B 10 3.792 6.953 -2.155 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3672.82 ENERGY -3.13642E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.459 0.141 0.251 0.032 +ATOM 3 CA ALA A 2 3.886 -3.788 0.000 0.001 +ATOM 4 CB ALA A 2 3.525 -4.222 0.491 0.111 +ATOM 5 CA ALA A 3 1.982 -4.041 -3.250 0.006 +ATOM 6 CB ALA A 3 1.602 -3.634 -3.829 0.039 +ATOM 7 CA ALA A 4 5.142 -5.222 -4.941 0.015 +ATOM 8 CB ALA A 4 5.660 -4.764 -5.282 0.046 +ATOM 9 CA ALA A 5 5.747 -7.724 -2.095 0.000 +ATOM 10 CB ALA A 5 6.004 -7.530 -1.399 0.019 +ATOM 11 CA ALA A 6 2.360 -9.294 -2.842 0.042 +ATOM 12 CB ALA A 6 1.769 -9.074 -2.505 0.049 +ATOM 13 CA ALA A 7 2.948 -8.850 -6.530 0.009 +ATOM 14 CB ALA A 7 3.096 -8.169 -6.787 0.049 +ATOM 15 CA ALA A 8 6.089 -11.043 -6.466 0.026 +ATOM 16 CB ALA A 8 6.790 -10.794 -6.346 0.053 +ATOM 17 CA ALA A 9 3.840 -13.833 -5.233 0.022 +ATOM 18 CB ALA A 9 3.324 -13.993 -4.748 0.023 +ATOM 19 CA ALA A 10 2.175 -14.000 -8.689 0.007 +ATOM 20 CB ALA A 10 2.710 -13.606 -9.056 0.053 +TER +ATOM 21 CA ALA B 1 7.803 -15.385 -8.710 0.033 +ATOM 22 CB ALA B 1 7.346 -14.812 -9.062 0.025 +ATOM 23 CA ALA B 2 9.762 -15.516 -5.452 0.005 +ATOM 24 CB ALA B 2 9.816 -16.025 -5.001 0.075 +ATOM 25 CA ALA B 3 12.176 -12.715 -6.087 0.013 +ATOM 26 CB ALA B 3 12.656 -12.827 -6.685 0.147 +ATOM 27 CA ALA B 4 11.355 -9.311 -4.482 0.009 +ATOM 28 CB ALA B 4 10.917 -9.363 -3.867 0.073 +ATOM 29 CA ALA B 5 13.100 -5.897 -4.397 0.007 +ATOM 30 CB ALA B 5 13.500 -5.585 -4.956 0.030 +ATOM 31 CA ALA B 6 10.085 -3.779 -3.491 0.007 +ATOM 32 CB ALA B 6 9.608 -4.237 -3.146 0.123 +ATOM 33 CA ALA B 7 10.194 0.013 -3.870 0.021 +ATOM 34 CB ALA B 7 10.633 0.306 -4.404 0.126 +ATOM 35 CA ALA B 8 7.294 2.298 -3.042 0.037 +ATOM 36 CB ALA B 8 7.522 1.810 -2.537 0.058 +ATOM 37 CA ALA B 9 7.332 5.939 -4.136 0.082 +ATOM 38 CB ALA B 9 7.516 5.928 -4.863 0.046 +ATOM 39 CA ALA B 10 4.030 6.819 -2.549 0.000 +ATOM 40 CB ALA B 10 3.267 6.655 -2.453 0.005 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3682.82 ENERGY -1.61597E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.417 0.217 0.336 0.042 +ATOM 3 CA ALA A 2 3.653 -3.807 0.000 0.015 +ATOM 4 CB ALA A 2 3.853 -4.304 0.580 0.035 +ATOM 5 CA ALA A 3 1.394 -3.961 -3.056 0.017 +ATOM 6 CB ALA A 3 0.929 -3.475 -3.357 0.107 +ATOM 7 CA ALA A 4 4.396 -2.881 -5.178 0.029 +ATOM 8 CB ALA A 4 4.703 -2.296 -5.002 0.051 +ATOM 9 CA ALA A 5 6.127 -6.234 -4.367 0.015 +ATOM 10 CB ALA A 5 6.596 -6.566 -3.979 0.007 +ATOM 11 CA ALA A 6 2.782 -7.784 -5.028 0.006 +ATOM 12 CB ALA A 6 2.166 -7.549 -4.677 0.063 +ATOM 13 CA ALA A 7 2.959 -6.774 -8.618 0.008 +ATOM 14 CB ALA A 7 3.068 -6.079 -8.894 0.053 +ATOM 15 CA ALA A 8 6.070 -8.907 -9.021 0.008 +ATOM 16 CB ALA A 8 6.636 -8.736 -8.568 0.098 +ATOM 17 CA ALA A 9 3.915 -12.010 -8.460 0.006 +ATOM 18 CB ALA A 9 3.454 -11.833 -7.937 0.047 +ATOM 19 CA ALA A 10 2.627 -12.138 -12.066 0.047 +ATOM 20 CB ALA A 10 3.042 -12.079 -12.701 0.016 +TER +ATOM 21 CA ALA B 1 7.862 -13.228 -12.665 0.021 +ATOM 22 CB ALA B 1 7.597 -12.697 -12.969 0.102 +ATOM 23 CA ALA B 2 10.000 -12.511 -9.567 0.021 +ATOM 24 CB ALA B 2 10.422 -13.096 -9.564 0.045 +ATOM 25 CA ALA B 3 11.731 -9.094 -9.381 0.026 +ATOM 26 CB ALA B 3 11.266 -8.437 -9.385 0.040 +ATOM 27 CA ALA B 4 10.925 -8.183 -5.833 0.006 +ATOM 28 CB ALA B 4 11.062 -8.482 -5.144 0.003 +ATOM 29 CA ALA B 5 13.233 -5.509 -4.572 0.012 +ATOM 30 CB ALA B 5 13.769 -5.383 -5.030 0.038 +ATOM 31 CA ALA B 6 11.537 -2.181 -5.041 0.014 +ATOM 32 CB ALA B 6 10.799 -2.045 -5.123 0.026 +ATOM 33 CA ALA B 7 11.474 0.701 -2.517 0.039 +ATOM 34 CB ALA B 7 11.873 1.297 -2.627 0.133 +ATOM 35 CA ALA B 8 8.487 3.004 -2.110 0.003 +ATOM 36 CB ALA B 8 8.149 2.658 -1.568 0.017 +ATOM 37 CA ALA B 9 7.484 6.702 -2.502 0.033 +ATOM 38 CB ALA B 9 7.204 7.378 -2.734 0.083 +ATOM 39 CA ALA B 10 4.000 7.042 -1.011 0.000 +ATOM 40 CB ALA B 10 3.286 7.341 -1.248 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3688.42 ENERGY -2.15906E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.282 0.479 0.323 0.068 +ATOM 3 CA ALA A 2 3.971 -3.783 0.000 0.008 +ATOM 4 CB ALA A 2 3.507 -4.126 0.568 0.006 +ATOM 5 CA ALA A 3 1.409 -3.691 -2.823 0.001 +ATOM 6 CB ALA A 3 0.714 -3.624 -2.818 0.036 +ATOM 7 CA ALA A 4 4.181 -2.391 -5.078 0.022 +ATOM 8 CB ALA A 4 4.636 -1.867 -4.971 0.014 +ATOM 9 CA ALA A 5 6.069 -5.701 -4.836 0.008 +ATOM 10 CB ALA A 5 6.627 -5.565 -4.368 0.008 +ATOM 11 CA ALA A 6 2.803 -7.711 -5.237 0.003 +ATOM 12 CB ALA A 6 2.190 -7.771 -4.820 0.088 +ATOM 13 CA ALA A 7 2.358 -6.113 -8.681 0.030 +ATOM 14 CB ALA A 7 2.195 -5.375 -8.716 0.041 +ATOM 15 CA ALA A 8 5.494 -7.887 -9.826 0.026 +ATOM 16 CB ALA A 8 6.130 -8.123 -9.456 0.054 +ATOM 17 CA ALA A 9 4.257 -11.237 -8.636 0.008 +ATOM 18 CB ALA A 9 3.773 -11.406 -8.093 0.004 +ATOM 19 CA ALA A 10 2.807 -12.233 -11.965 0.022 +ATOM 20 CB ALA A 10 3.063 -11.602 -12.234 0.018 +TER +ATOM 21 CA ALA B 1 8.781 -13.093 -13.795 0.001 +ATOM 22 CB ALA B 1 8.413 -12.591 -14.181 0.167 +ATOM 23 CA ALA B 2 9.696 -11.791 -10.313 0.010 +ATOM 24 CB ALA B 2 10.088 -12.170 -9.879 0.112 +ATOM 25 CA ALA B 3 11.150 -8.438 -9.504 0.005 +ATOM 26 CB ALA B 3 10.789 -7.932 -9.799 0.061 +ATOM 27 CA ALA B 4 11.081 -7.831 -5.747 0.019 +ATOM 28 CB ALA B 4 10.977 -8.481 -5.442 0.075 +ATOM 29 CA ALA B 5 13.291 -5.114 -4.358 0.013 +ATOM 30 CB ALA B 5 14.018 -5.057 -4.348 0.020 +ATOM 31 CA ALA B 6 11.869 -1.626 -4.820 0.001 +ATOM 32 CB ALA B 6 11.229 -2.034 -4.867 0.014 +ATOM 33 CA ALA B 7 11.975 1.614 -2.831 0.012 +ATOM 34 CB ALA B 7 12.602 1.828 -3.029 0.097 +ATOM 35 CA ALA B 8 8.476 3.117 -2.227 0.004 +ATOM 36 CB ALA B 8 8.051 2.709 -1.794 0.048 +ATOM 37 CA ALA B 9 7.899 6.869 -1.776 0.093 +ATOM 38 CB ALA B 9 7.616 7.115 -2.444 0.296 +ATOM 39 CA ALA B 10 4.108 6.636 -1.582 0.000 +ATOM 40 CB ALA B 10 3.845 6.643 -2.186 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3698.32 ENERGY -2.43801E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.251 0.242 0.487 0.046 +ATOM 3 CA ALA A 2 3.855 -3.811 0.000 0.017 +ATOM 4 CB ALA A 2 3.708 -4.212 0.627 0.031 +ATOM 5 CA ALA A 3 0.758 -3.994 -2.231 0.016 +ATOM 6 CB ALA A 3 0.156 -3.657 -2.486 0.005 +ATOM 7 CA ALA A 4 3.055 -2.761 -5.010 0.017 +ATOM 8 CB ALA A 4 3.423 -2.098 -5.034 0.012 +ATOM 9 CA ALA A 5 5.418 -5.615 -4.330 0.007 +ATOM 10 CB ALA A 5 6.009 -5.461 -3.901 0.021 +ATOM 11 CA ALA A 6 2.497 -7.969 -4.141 0.012 +ATOM 12 CB ALA A 6 1.923 -7.918 -3.698 0.047 +ATOM 13 CA ALA A 7 1.124 -6.784 -7.438 0.013 +ATOM 14 CB ALA A 7 0.801 -6.117 -7.674 0.043 +ATOM 15 CA ALA A 8 4.408 -7.607 -9.140 0.011 +ATOM 16 CB ALA A 8 5.001 -7.225 -9.362 0.027 +ATOM 17 CA ALA A 9 4.628 -10.945 -7.265 0.019 +ATOM 18 CB ALA A 9 4.261 -11.104 -6.692 0.081 +ATOM 19 CA ALA A 10 3.076 -12.797 -10.213 0.014 +ATOM 20 CB ALA A 10 2.938 -12.549 -10.883 0.029 +TER +ATOM 21 CA ALA B 1 8.866 -14.249 -12.419 0.021 +ATOM 22 CB ALA B 1 8.692 -13.938 -13.144 0.009 +ATOM 23 CA ALA B 2 8.712 -11.653 -9.653 0.022 +ATOM 24 CB ALA B 2 8.270 -11.683 -9.005 0.014 +ATOM 25 CA ALA B 3 10.985 -8.811 -8.487 0.003 +ATOM 26 CB ALA B 3 10.801 -8.266 -8.857 0.034 +ATOM 27 CA ALA B 4 10.715 -7.876 -4.799 0.001 +ATOM 28 CB ALA B 4 10.825 -8.409 -4.337 0.004 +ATOM 29 CA ALA B 5 13.231 -5.157 -3.832 0.033 +ATOM 30 CB ALA B 5 13.852 -4.997 -4.237 0.067 +ATOM 31 CA ALA B 6 10.910 -2.097 -3.383 0.014 +ATOM 32 CB ALA B 6 10.288 -2.092 -2.964 0.013 +ATOM 33 CA ALA B 7 11.497 1.629 -2.860 0.044 +ATOM 34 CB ALA B 7 12.204 1.655 -3.126 0.018 +ATOM 35 CA ALA B 8 8.353 3.539 -2.946 0.035 +ATOM 36 CB ALA B 8 8.017 3.012 -3.205 0.248 +ATOM 37 CA ALA B 9 7.178 6.452 -0.893 0.036 +ATOM 38 CB ALA B 9 7.860 6.667 -1.111 0.371 +ATOM 39 CA ALA B 10 3.942 6.431 -2.718 0.000 +ATOM 40 CB ALA B 10 3.328 6.370 -3.056 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3708.32 ENERGY -2.87283E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.234 0.357 0.540 0.007 +ATOM 3 CA ALA A 2 4.002 -3.805 0.000 0.015 +ATOM 4 CB ALA A 2 3.946 -4.242 0.569 0.068 +ATOM 5 CA ALA A 3 0.586 -4.054 -1.720 0.004 +ATOM 6 CB ALA A 3 0.204 -3.493 -1.461 0.033 +ATOM 7 CA ALA A 4 2.237 -3.368 -5.053 0.007 +ATOM 8 CB ALA A 4 2.522 -2.749 -5.270 0.006 +ATOM 9 CA ALA A 5 5.090 -5.728 -4.153 0.009 +ATOM 10 CB ALA A 5 5.736 -5.756 -3.827 0.001 +ATOM 11 CA ALA A 6 2.482 -8.286 -3.101 0.013 +ATOM 12 CB ALA A 6 1.908 -8.130 -2.567 0.019 +ATOM 13 CA ALA A 7 0.921 -7.777 -6.501 0.022 +ATOM 14 CB ALA A 7 0.580 -7.112 -6.566 0.080 +ATOM 15 CA ALA A 8 4.351 -7.714 -8.150 0.016 +ATOM 16 CB ALA A 8 4.752 -7.076 -8.057 0.047 +ATOM 17 CA ALA A 9 5.167 -10.999 -6.421 0.011 +ATOM 18 CB ALA A 9 5.449 -11.262 -5.751 0.001 +ATOM 19 CA ALA A 10 2.509 -12.823 -8.357 0.015 +ATOM 20 CB ALA A 10 1.908 -12.549 -8.635 0.045 +TER +ATOM 21 CA ALA B 1 8.705 -14.319 -11.046 0.016 +ATOM 22 CB ALA B 1 8.724 -13.787 -11.568 0.008 +ATOM 23 CA ALA B 2 9.334 -12.761 -7.647 0.021 +ATOM 24 CB ALA B 2 9.611 -13.106 -7.031 0.104 +ATOM 25 CA ALA B 3 11.400 -9.595 -7.402 0.013 +ATOM 26 CB ALA B 3 11.482 -9.205 -8.074 0.074 +ATOM 27 CA ALA B 4 10.647 -7.626 -4.257 0.005 +ATOM 28 CB ALA B 4 10.348 -7.955 -3.746 0.017 +ATOM 29 CA ALA B 5 13.099 -4.740 -3.715 0.019 +ATOM 30 CB ALA B 5 13.597 -4.485 -4.250 0.034 +ATOM 31 CA ALA B 6 10.342 -2.196 -3.554 0.019 +ATOM 32 CB ALA B 6 9.746 -2.665 -3.514 0.082 +ATOM 33 CA ALA B 7 11.151 1.018 -1.693 0.003 +ATOM 34 CB ALA B 7 11.703 1.376 -2.039 0.120 +ATOM 35 CA ALA B 8 8.075 2.684 -3.153 0.068 +ATOM 36 CB ALA B 8 7.561 2.899 -3.492 0.089 +ATOM 37 CA ALA B 9 6.605 5.383 -0.983 0.033 +ATOM 38 CB ALA B 9 7.327 5.415 -1.126 0.184 +ATOM 39 CA ALA B 10 4.432 7.826 -3.071 0.000 +ATOM 40 CB ALA B 10 4.202 8.391 -2.613 0.115 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3715.50 ENERGY -2.24628E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.237 0.207 0.514 0.008 +ATOM 3 CA ALA A 2 3.983 -3.795 0.000 0.008 +ATOM 4 CB ALA A 2 3.945 -4.204 0.612 0.014 +ATOM 5 CA ALA A 3 0.710 -4.039 -2.002 0.006 +ATOM 6 CB ALA A 3 -0.063 -3.926 -2.014 0.037 +ATOM 7 CA ALA A 4 2.349 -2.712 -5.155 0.008 +ATOM 8 CB ALA A 4 2.626 -2.047 -5.199 0.044 +ATOM 9 CA ALA A 5 5.289 -5.084 -4.722 0.004 +ATOM 10 CB ALA A 5 5.733 -4.932 -4.176 0.009 +ATOM 11 CA ALA A 6 2.980 -8.113 -4.462 0.004 +ATOM 12 CB ALA A 6 2.472 -8.262 -3.936 0.007 +ATOM 13 CA ALA A 7 1.014 -6.791 -7.395 0.026 +ATOM 14 CB ALA A 7 0.346 -6.409 -7.451 0.073 +ATOM 15 CA ALA A 8 4.195 -6.747 -9.510 0.020 +ATOM 16 CB ALA A 8 4.767 -6.293 -9.419 0.004 +ATOM 17 CA ALA A 9 5.297 -10.132 -8.096 0.012 +ATOM 18 CB ALA A 9 5.465 -10.189 -7.419 0.012 +ATOM 19 CA ALA A 10 2.358 -12.006 -9.635 0.006 +ATOM 20 CB ALA A 10 1.953 -11.420 -9.589 0.004 +TER +ATOM 21 CA ALA B 1 8.778 -12.329 -12.979 0.057 +ATOM 22 CB ALA B 1 8.913 -11.671 -13.159 0.024 +ATOM 23 CA ALA B 2 9.410 -11.736 -9.305 0.030 +ATOM 24 CB ALA B 2 9.637 -12.121 -8.647 0.004 +ATOM 25 CA ALA B 3 11.594 -8.714 -8.528 0.021 +ATOM 26 CB ALA B 3 11.982 -8.307 -9.062 0.208 +ATOM 27 CA ALA B 4 11.078 -6.826 -5.338 0.011 +ATOM 28 CB ALA B 4 10.575 -7.310 -4.971 0.014 +ATOM 29 CA ALA B 5 13.368 -3.947 -4.155 0.053 +ATOM 30 CB ALA B 5 14.052 -3.928 -4.281 0.049 +ATOM 31 CA ALA B 6 10.511 -1.532 -4.575 0.004 +ATOM 32 CB ALA B 6 9.791 -1.567 -4.744 0.021 +ATOM 33 CA ALA B 7 10.057 0.000 -1.144 0.033 +ATOM 34 CB ALA B 7 10.356 0.670 -0.962 0.117 +ATOM 35 CA ALA B 8 7.706 2.851 -1.780 0.023 +ATOM 36 CB ALA B 8 7.129 2.742 -2.342 0.233 +ATOM 37 CA ALA B 9 6.820 5.668 0.627 0.021 +ATOM 38 CB ALA B 9 7.251 5.424 1.348 0.056 +ATOM 39 CA ALA B 10 5.128 8.212 -1.570 0.000 +ATOM 40 CB ALA B 10 5.040 8.863 -2.026 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3725.50 ENERGY -1.37642E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.216 0.545 0.274 0.012 +ATOM 3 CA ALA A 2 3.924 -3.789 0.000 0.024 +ATOM 4 CB ALA A 2 3.870 -4.398 0.440 0.030 +ATOM 5 CA ALA A 3 0.882 -3.874 -2.253 0.022 +ATOM 6 CB ALA A 3 0.229 -3.517 -2.094 0.037 +ATOM 7 CA ALA A 4 2.461 -1.460 -4.680 0.006 +ATOM 8 CB ALA A 4 2.703 -0.779 -4.504 0.007 +ATOM 9 CA ALA A 5 5.427 -3.802 -4.751 0.009 +ATOM 10 CB ALA A 5 6.023 -3.985 -4.341 0.046 +ATOM 11 CA ALA A 6 2.919 -6.689 -4.877 0.006 +ATOM 12 CB ALA A 6 2.399 -6.899 -4.347 0.043 +ATOM 13 CA ALA A 7 1.203 -5.052 -7.836 0.013 +ATOM 14 CB ALA A 7 0.913 -4.407 -7.766 0.029 +ATOM 15 CA ALA A 8 4.663 -4.884 -9.361 0.009 +ATOM 16 CB ALA A 8 5.196 -4.434 -9.079 0.022 +ATOM 17 CA ALA A 9 5.027 -8.618 -8.536 0.022 +ATOM 18 CB ALA A 9 4.833 -8.867 -7.890 0.067 +ATOM 19 CA ALA A 10 2.331 -9.523 -11.074 0.009 +ATOM 20 CB ALA A 10 1.745 -9.351 -11.534 0.008 +TER +ATOM 21 CA ALA B 1 9.034 -9.210 -14.739 0.001 +ATOM 22 CB ALA B 1 9.478 -8.629 -14.783 0.002 +ATOM 23 CA ALA B 2 9.265 -8.460 -10.940 0.010 +ATOM 24 CB ALA B 2 9.111 -8.787 -10.181 0.222 +ATOM 25 CA ALA B 3 12.148 -6.622 -9.419 0.011 +ATOM 26 CB ALA B 3 12.085 -5.835 -9.354 0.047 +ATOM 27 CA ALA B 4 11.776 -6.007 -5.611 0.012 +ATOM 28 CB ALA B 4 11.602 -6.686 -5.097 0.026 +ATOM 29 CA ALA B 5 13.457 -2.984 -4.018 0.005 +ATOM 30 CB ALA B 5 14.193 -3.279 -4.020 0.038 +ATOM 31 CA ALA B 6 10.351 -0.882 -3.926 0.047 +ATOM 32 CB ALA B 6 9.722 -0.962 -4.346 0.013 +ATOM 33 CA ALA B 7 9.634 0.255 -0.398 0.024 +ATOM 34 CB ALA B 7 9.170 0.184 0.192 0.013 +ATOM 35 CA ALA B 8 8.220 3.796 -0.184 0.042 +ATOM 36 CB ALA B 8 7.635 3.897 -0.574 0.071 +ATOM 37 CA ALA B 9 7.163 6.056 2.732 0.036 +ATOM 38 CB ALA B 9 7.891 6.199 3.154 0.161 +ATOM 39 CA ALA B 10 4.353 8.530 3.233 0.000 +ATOM 40 CB ALA B 10 3.921 9.183 3.432 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3734.37 ENERGY -2.85436E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.205 0.542 0.369 0.042 +ATOM 3 CA ALA A 2 4.181 -3.794 0.000 0.017 +ATOM 4 CB ALA A 2 4.156 -4.423 0.375 0.021 +ATOM 5 CA ALA A 3 1.018 -4.170 -2.039 0.006 +ATOM 6 CB ALA A 3 0.516 -3.619 -2.100 0.028 +ATOM 7 CA ALA A 4 2.976 -4.005 -5.290 0.018 +ATOM 8 CB ALA A 4 3.113 -3.375 -5.661 0.011 +ATOM 9 CA ALA A 5 5.553 -6.443 -3.938 0.009 +ATOM 10 CB ALA A 5 5.733 -6.017 -3.362 0.029 +ATOM 11 CA ALA A 6 2.787 -9.006 -3.562 0.013 +ATOM 12 CB ALA A 6 2.256 -9.024 -3.022 0.024 +ATOM 13 CA ALA A 7 1.430 -7.968 -6.966 0.001 +ATOM 14 CB ALA A 7 1.212 -7.288 -7.164 0.005 +ATOM 15 CA ALA A 8 4.929 -8.206 -8.477 0.012 +ATOM 16 CB ALA A 8 5.396 -7.720 -8.692 0.041 +ATOM 17 CA ALA A 9 5.543 -11.579 -6.861 0.005 +ATOM 18 CB ALA A 9 5.493 -11.770 -6.134 0.030 +ATOM 19 CA ALA A 10 2.736 -13.030 -9.001 0.010 +ATOM 20 CB ALA A 10 2.295 -12.424 -9.060 0.007 +TER +ATOM 21 CA ALA B 1 9.490 -13.495 -12.831 0.014 +ATOM 22 CB ALA B 1 9.552 -13.299 -13.586 0.041 +ATOM 23 CA ALA B 2 9.687 -11.266 -9.661 0.009 +ATOM 24 CB ALA B 2 9.507 -11.215 -8.879 0.069 +ATOM 25 CA ALA B 3 12.069 -8.766 -7.915 0.018 +ATOM 26 CB ALA B 3 12.143 -8.087 -7.889 0.053 +ATOM 27 CA ALA B 4 11.706 -8.008 -4.217 0.038 +ATOM 28 CB ALA B 4 11.549 -8.715 -3.997 0.038 +ATOM 29 CA ALA B 5 13.792 -5.036 -3.341 0.041 +ATOM 30 CB ALA B 5 14.408 -4.651 -3.387 0.033 +ATOM 31 CA ALA B 6 10.738 -2.833 -3.415 0.025 +ATOM 32 CB ALA B 6 10.259 -3.111 -2.990 0.137 +ATOM 33 CA ALA B 7 10.755 0.754 -2.201 0.062 +ATOM 34 CB ALA B 7 11.512 0.933 -2.304 0.261 +ATOM 35 CA ALA B 8 7.641 3.033 -2.308 0.033 +ATOM 36 CB ALA B 8 6.990 2.998 -1.938 0.010 +ATOM 37 CA ALA B 9 7.582 5.410 0.568 0.035 +ATOM 38 CB ALA B 9 8.141 5.763 0.415 0.211 +ATOM 39 CA ALA B 10 5.075 8.070 1.573 0.000 +ATOM 40 CB ALA B 10 4.541 8.473 1.888 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3744.37 ENERGY -2.33395E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.372 0.056 0.489 0.013 +ATOM 3 CA ALA A 2 4.000 -3.802 0.000 0.021 +ATOM 4 CB ALA A 2 3.977 -3.934 0.701 0.019 +ATOM 5 CA ALA A 3 1.270 -4.088 -2.556 0.001 +ATOM 6 CB ALA A 3 0.631 -3.796 -2.426 0.015 +ATOM 7 CA ALA A 4 3.817 -3.747 -5.393 0.010 +ATOM 8 CB ALA A 4 4.054 -3.152 -5.748 0.045 +ATOM 9 CA ALA A 5 5.907 -6.391 -3.736 0.026 +ATOM 10 CB ALA A 5 6.255 -6.074 -3.152 0.048 +ATOM 11 CA ALA A 6 2.812 -8.398 -2.935 0.013 +ATOM 12 CB ALA A 6 2.241 -8.165 -2.511 0.025 +ATOM 13 CA ALA A 7 1.892 -8.388 -6.610 0.000 +ATOM 14 CB ALA A 7 1.544 -7.994 -7.145 0.025 +ATOM 15 CA ALA A 8 5.511 -9.023 -7.505 0.026 +ATOM 16 CB ALA A 8 6.187 -8.736 -7.595 0.024 +ATOM 17 CA ALA A 9 5.467 -12.129 -5.356 0.024 +ATOM 18 CB ALA A 9 5.174 -12.220 -4.687 0.033 +ATOM 19 CA ALA A 10 3.168 -13.919 -7.786 0.038 +ATOM 20 CB ALA A 10 2.734 -13.558 -8.252 0.015 +TER +ATOM 21 CA ALA B 1 10.118 -12.991 -12.193 0.017 +ATOM 22 CB ALA B 1 10.022 -12.333 -12.601 0.018 +ATOM 23 CA ALA B 2 10.502 -12.558 -8.454 0.005 +ATOM 24 CB ALA B 2 10.550 -13.064 -7.882 0.134 +ATOM 25 CA ALA B 3 11.786 -9.101 -7.608 0.025 +ATOM 26 CB ALA B 3 11.704 -8.473 -8.042 0.066 +ATOM 27 CA ALA B 4 11.363 -7.629 -4.082 0.033 +ATOM 28 CB ALA B 4 11.545 -8.197 -3.630 0.020 +ATOM 29 CA ALA B 5 13.146 -4.623 -2.783 0.002 +ATOM 30 CB ALA B 5 13.699 -4.627 -3.229 0.091 +ATOM 31 CA ALA B 6 11.179 -1.319 -2.301 0.031 +ATOM 32 CB ALA B 6 10.706 -1.168 -1.643 0.179 +ATOM 33 CA ALA B 7 11.631 2.288 -3.408 0.011 +ATOM 34 CB ALA B 7 11.819 2.586 -4.105 0.008 +ATOM 35 CA ALA B 8 8.431 2.704 -1.407 0.037 +ATOM 36 CB ALA B 8 8.264 2.026 -1.210 0.043 +ATOM 37 CA ALA B 9 9.124 6.232 -0.575 0.012 +ATOM 38 CB ALA B 9 9.601 6.114 -1.076 0.061 +ATOM 39 CA ALA B 10 5.659 7.308 0.730 0.000 +ATOM 40 CB ALA B 10 5.173 7.038 1.318 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3754.37 ENERGY -1.45753E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.463 0.298 0.153 0.028 +ATOM 3 CA ALA A 2 3.995 -3.861 0.000 0.013 +ATOM 4 CB ALA A 2 3.657 -4.361 0.433 0.073 +ATOM 5 CA ALA A 3 1.749 -3.960 -3.044 0.039 +ATOM 6 CB ALA A 3 1.032 -3.978 -3.202 0.015 +ATOM 7 CA ALA A 4 4.787 -3.483 -5.307 0.022 +ATOM 8 CB ALA A 4 5.233 -2.808 -5.335 0.012 +ATOM 9 CA ALA A 5 6.649 -6.365 -3.764 0.003 +ATOM 10 CB ALA A 5 7.229 -6.190 -3.320 0.067 +ATOM 11 CA ALA A 6 3.443 -8.453 -4.015 0.018 +ATOM 12 CB ALA A 6 2.800 -8.179 -3.729 0.005 +ATOM 13 CA ALA A 7 3.225 -7.462 -7.734 0.011 +ATOM 14 CB ALA A 7 3.203 -6.843 -8.179 0.083 +ATOM 15 CA ALA A 8 6.532 -9.124 -8.418 0.004 +ATOM 16 CB ALA A 8 7.261 -8.890 -8.272 0.032 +ATOM 17 CA ALA A 9 5.897 -12.174 -6.237 0.002 +ATOM 18 CB ALA A 9 5.666 -11.982 -5.549 0.001 +ATOM 19 CA ALA A 10 4.779 -14.307 -9.187 0.009 +ATOM 20 CB ALA A 10 4.201 -14.247 -9.630 0.026 +TER +ATOM 21 CA ALA B 1 9.526 -12.546 -12.333 0.012 +ATOM 22 CB ALA B 1 9.212 -11.963 -12.689 0.138 +ATOM 23 CA ALA B 2 11.067 -11.597 -8.946 0.004 +ATOM 24 CB ALA B 2 11.791 -11.831 -8.710 0.036 +ATOM 25 CA ALA B 3 11.917 -8.070 -7.986 0.021 +ATOM 26 CB ALA B 3 11.467 -7.559 -8.162 0.015 +ATOM 27 CA ALA B 4 12.224 -7.073 -4.394 0.010 +ATOM 28 CB ALA B 4 12.230 -7.122 -3.559 0.077 +ATOM 29 CA ALA B 5 13.440 -3.568 -4.074 0.024 +ATOM 30 CB ALA B 5 13.571 -3.473 -4.748 0.021 +ATOM 31 CA ALA B 6 13.419 -1.168 -1.193 0.022 +ATOM 32 CB ALA B 6 13.822 -1.258 -0.649 0.045 +ATOM 33 CA ALA B 7 11.978 1.741 -3.130 0.004 +ATOM 34 CB ALA B 7 11.549 1.305 -3.567 0.095 +ATOM 35 CA ALA B 8 9.810 3.581 -0.695 0.058 +ATOM 36 CB ALA B 8 9.793 2.866 -0.370 0.150 +ATOM 37 CA ALA B 9 10.054 7.384 -0.703 0.022 +ATOM 38 CB ALA B 9 10.184 7.714 -1.394 0.013 +ATOM 39 CA ALA B 10 7.131 8.654 1.293 0.000 +ATOM 40 CB ALA B 10 6.855 7.878 1.437 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3764.37 ENERGY -2.16487E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.317 0.454 0.371 0.024 +ATOM 3 CA ALA A 2 3.645 -3.825 0.000 0.004 +ATOM 4 CB ALA A 2 3.592 -4.070 0.639 0.031 +ATOM 5 CA ALA A 3 0.685 -3.914 -2.380 0.028 +ATOM 6 CB ALA A 3 0.056 -3.585 -2.481 0.004 +ATOM 7 CA ALA A 4 3.177 -3.147 -5.188 0.010 +ATOM 8 CB ALA A 4 3.592 -2.697 -5.481 0.034 +ATOM 9 CA ALA A 5 5.404 -5.831 -3.672 0.023 +ATOM 10 CB ALA A 5 6.130 -5.713 -3.355 0.022 +ATOM 11 CA ALA A 6 2.524 -8.299 -3.675 0.005 +ATOM 12 CB ALA A 6 1.965 -8.237 -3.282 0.008 +ATOM 13 CA ALA A 7 1.920 -7.513 -7.276 0.004 +ATOM 14 CB ALA A 7 1.643 -6.809 -7.185 0.033 +ATOM 15 CA ALA A 8 5.573 -8.197 -8.063 0.004 +ATOM 16 CB ALA A 8 6.315 -8.037 -8.040 0.044 +ATOM 17 CA ALA A 9 5.472 -11.360 -5.942 0.002 +ATOM 18 CB ALA A 9 5.445 -11.174 -5.223 0.030 +ATOM 19 CA ALA A 10 3.966 -13.249 -8.838 0.019 +ATOM 20 CB ALA A 10 3.366 -12.849 -9.102 0.066 +TER +ATOM 21 CA ALA B 1 8.405 -12.036 -10.814 0.012 +ATOM 22 CB ALA B 1 7.860 -11.616 -10.798 0.015 +ATOM 23 CA ALA B 2 10.603 -12.131 -7.713 0.024 +ATOM 24 CB ALA B 2 11.374 -12.214 -7.816 0.023 +ATOM 25 CA ALA B 3 11.023 -8.322 -7.051 0.004 +ATOM 26 CB ALA B 3 10.799 -7.655 -7.025 0.101 +ATOM 27 CA ALA B 4 12.566 -7.079 -3.827 0.016 +ATOM 28 CB ALA B 4 13.211 -6.760 -3.564 0.157 +ATOM 29 CA ALA B 5 11.398 -3.404 -3.849 0.001 +ATOM 30 CB ALA B 5 10.848 -3.795 -3.513 0.228 +ATOM 31 CA ALA B 6 11.485 -1.045 -0.902 0.026 +ATOM 32 CB ALA B 6 12.156 -0.950 -0.513 0.045 +ATOM 33 CA ALA B 7 10.679 2.393 -2.412 0.007 +ATOM 34 CB ALA B 7 10.185 2.099 -2.858 0.070 +ATOM 35 CA ALA B 8 9.895 4.899 0.310 0.011 +ATOM 36 CB ALA B 8 10.141 4.351 0.715 0.206 +ATOM 37 CA ALA B 9 9.620 8.636 -0.118 0.024 +ATOM 38 CB ALA B 9 9.013 8.688 -0.562 0.004 +ATOM 39 CA ALA B 10 6.792 9.159 2.346 0.000 +ATOM 40 CB ALA B 10 6.430 8.551 1.980 0.133 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3771.95 ENERGY -1.88606E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 3.872 0.758 -0.092 0.027 +ATOM 3 CA ALA A 2 3.862 -3.754 0.000 0.011 +ATOM 4 CB ALA A 2 3.892 -4.285 0.537 0.004 +ATOM 5 CA ALA A 3 0.743 -3.866 -2.134 0.006 +ATOM 6 CB ALA A 3 0.462 -3.213 -2.339 0.005 +ATOM 7 CA ALA A 4 2.897 -3.649 -5.233 0.013 +ATOM 8 CB ALA A 4 2.939 -2.963 -5.441 0.024 +ATOM 9 CA ALA A 5 5.528 -5.746 -3.505 0.006 +ATOM 10 CB ALA A 5 6.129 -5.587 -3.073 0.028 +ATOM 11 CA ALA A 6 2.868 -8.337 -2.814 0.013 +ATOM 12 CB ALA A 6 2.396 -8.260 -2.292 0.044 +ATOM 13 CA ALA A 7 1.583 -8.031 -6.353 0.003 +ATOM 14 CB ALA A 7 1.190 -7.613 -6.799 0.004 +ATOM 15 CA ALA A 8 5.137 -7.776 -7.625 0.003 +ATOM 16 CB ALA A 8 5.601 -7.301 -7.454 0.021 +ATOM 17 CA ALA A 9 5.876 -11.063 -5.681 0.005 +ATOM 18 CB ALA A 9 5.969 -11.383 -5.031 0.010 +ATOM 19 CA ALA A 10 4.658 -13.191 -8.512 0.018 +ATOM 20 CB ALA A 10 3.986 -13.029 -8.799 0.047 +TER +ATOM 21 CA ALA B 1 8.293 -13.078 -9.927 0.022 +ATOM 22 CB ALA B 1 7.736 -12.690 -10.271 0.084 +ATOM 23 CA ALA B 2 10.478 -12.421 -6.938 0.055 +ATOM 24 CB ALA B 2 11.224 -12.405 -7.026 0.002 +ATOM 25 CA ALA B 3 10.568 -8.914 -5.463 0.031 +ATOM 26 CB ALA B 3 9.843 -8.880 -5.228 0.092 +ATOM 27 CA ALA B 4 13.105 -6.968 -3.525 0.034 +ATOM 28 CB ALA B 4 13.795 -6.973 -3.595 0.000 +ATOM 29 CA ALA B 5 11.004 -3.766 -3.961 0.008 +ATOM 30 CB ALA B 5 10.301 -3.858 -3.804 0.184 +ATOM 31 CA ALA B 6 10.880 -1.005 -1.416 0.023 +ATOM 32 CB ALA B 6 11.301 -1.403 -0.897 0.016 +ATOM 33 CA ALA B 7 10.269 2.723 -1.371 0.063 +ATOM 34 CB ALA B 7 9.606 2.538 -1.705 0.042 +ATOM 35 CA ALA B 8 10.369 5.778 0.899 0.011 +ATOM 36 CB ALA B 8 10.931 5.565 1.427 0.101 +ATOM 37 CA ALA B 9 9.484 8.897 -1.022 0.020 +ATOM 38 CB ALA B 9 9.313 8.556 -1.624 0.035 +ATOM 39 CA ALA B 10 7.027 10.044 1.735 0.000 +ATOM 40 CB ALA B 10 6.762 9.430 2.202 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3780.04 ENERGY -1.54457E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.208 0.514 0.357 0.051 +ATOM 3 CA ALA A 2 3.864 -3.796 0.000 0.019 +ATOM 4 CB ALA A 2 3.767 -4.026 0.730 0.001 +ATOM 5 CA ALA A 3 0.920 -3.937 -2.393 0.015 +ATOM 6 CB ALA A 3 0.216 -3.822 -2.279 0.002 +ATOM 7 CA ALA A 4 3.064 -2.633 -5.208 0.024 +ATOM 8 CB ALA A 4 3.238 -1.930 -5.155 0.010 +ATOM 9 CA ALA A 5 5.686 -5.250 -4.399 0.007 +ATOM 10 CB ALA A 5 5.886 -4.855 -3.756 0.142 +ATOM 11 CA ALA A 6 2.883 -7.792 -3.990 0.008 +ATOM 12 CB ALA A 6 2.408 -7.706 -3.496 0.009 +ATOM 13 CA ALA A 7 1.504 -6.659 -7.407 0.015 +ATOM 14 CB ALA A 7 1.275 -5.970 -7.594 0.014 +ATOM 15 CA ALA A 8 5.082 -6.784 -8.715 0.011 +ATOM 16 CB ALA A 8 5.654 -6.269 -8.632 0.012 +ATOM 17 CA ALA A 9 5.626 -10.181 -7.164 0.004 +ATOM 18 CB ALA A 9 5.192 -10.330 -6.583 0.028 +ATOM 19 CA ALA A 10 4.451 -11.949 -10.354 0.011 +ATOM 20 CB ALA A 10 3.885 -11.615 -10.647 0.070 +TER +ATOM 21 CA ALA B 1 9.006 -11.778 -12.556 0.026 +ATOM 22 CB ALA B 1 8.528 -11.228 -12.452 0.038 +ATOM 23 CA ALA B 2 10.428 -10.764 -9.112 0.035 +ATOM 24 CB ALA B 2 11.008 -11.052 -9.179 0.017 +ATOM 25 CA ALA B 3 10.580 -7.166 -7.572 0.006 +ATOM 26 CB ALA B 3 9.885 -7.079 -7.369 0.075 +ATOM 27 CA ALA B 4 12.229 -6.558 -4.181 0.023 +ATOM 28 CB ALA B 4 12.558 -7.058 -3.785 0.039 +ATOM 29 CA ALA B 5 11.844 -2.711 -4.118 0.038 +ATOM 30 CB ALA B 5 11.314 -3.159 -3.924 0.210 +ATOM 31 CA ALA B 6 11.271 -0.803 -0.841 0.002 +ATOM 32 CB ALA B 6 11.548 -1.006 -0.170 0.158 +ATOM 33 CA ALA B 7 9.920 2.547 -0.169 0.011 +ATOM 34 CB ALA B 7 9.130 2.335 -0.466 0.040 +ATOM 35 CA ALA B 8 10.318 4.603 2.906 0.002 +ATOM 36 CB ALA B 8 10.899 4.462 3.309 0.035 +ATOM 37 CA ALA B 9 9.807 7.975 1.328 0.018 +ATOM 38 CB ALA B 9 9.421 8.127 0.660 0.038 +ATOM 39 CA ALA B 10 7.846 9.136 4.452 0.000 +ATOM 40 CB ALA B 10 7.203 8.886 4.647 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3790.04 ENERGY -2.59666E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.163 0.060 0.659 0.000 +ATOM 3 CA ALA A 2 4.032 -3.791 0.000 0.001 +ATOM 4 CB ALA A 2 4.016 -4.127 0.683 0.071 +ATOM 5 CA ALA A 3 0.881 -4.172 -2.172 0.010 +ATOM 6 CB ALA A 3 0.223 -3.775 -2.071 0.009 +ATOM 7 CA ALA A 4 2.623 -2.284 -4.951 0.002 +ATOM 8 CB ALA A 4 3.036 -1.656 -5.113 0.020 +ATOM 9 CA ALA A 5 5.556 -4.716 -4.728 0.010 +ATOM 10 CB ALA A 5 5.851 -4.944 -4.036 0.054 +ATOM 11 CA ALA A 6 3.134 -7.548 -5.163 0.001 +ATOM 12 CB ALA A 6 2.626 -7.731 -4.622 0.016 +ATOM 13 CA ALA A 7 1.718 -5.863 -8.221 0.014 +ATOM 14 CB ALA A 7 1.568 -5.180 -8.260 0.063 +ATOM 15 CA ALA A 8 5.227 -6.051 -9.723 0.003 +ATOM 16 CB ALA A 8 5.596 -5.869 -9.129 0.026 +ATOM 17 CA ALA A 9 5.258 -9.764 -8.865 0.002 +ATOM 18 CB ALA A 9 4.855 -9.878 -8.187 0.009 +ATOM 19 CA ALA A 10 4.507 -10.638 -12.461 0.005 +ATOM 20 CB ALA A 10 4.380 -9.951 -12.725 0.018 +TER +ATOM 21 CA ALA B 1 8.979 -9.586 -14.170 0.001 +ATOM 22 CB ALA B 1 8.369 -9.089 -14.120 0.023 +ATOM 23 CA ALA B 2 10.738 -9.486 -10.756 0.050 +ATOM 24 CB ALA B 2 11.322 -9.932 -10.651 0.098 +ATOM 25 CA ALA B 3 10.430 -6.419 -8.537 0.024 +ATOM 26 CB ALA B 3 10.036 -5.826 -8.641 0.126 +ATOM 27 CA ALA B 4 11.550 -5.518 -5.031 0.039 +ATOM 28 CB ALA B 4 12.085 -5.517 -4.596 0.106 +ATOM 29 CA ALA B 5 10.418 -2.565 -2.824 0.028 +ATOM 30 CB ALA B 5 9.692 -2.928 -2.627 0.332 +ATOM 31 CA ALA B 6 12.087 -1.238 0.393 0.027 +ATOM 32 CB ALA B 6 12.611 -1.523 0.187 0.007 +ATOM 33 CA ALA B 7 10.146 1.972 0.174 0.032 +ATOM 34 CB ALA B 7 9.455 2.200 -0.066 0.169 +ATOM 35 CA ALA B 8 10.434 2.587 3.993 0.008 +ATOM 36 CB ALA B 8 10.894 2.095 4.109 0.056 +ATOM 37 CA ALA B 9 9.233 6.187 3.608 0.007 +ATOM 38 CB ALA B 9 8.626 6.390 3.247 0.032 +ATOM 39 CA ALA B 10 8.055 6.499 7.240 0.000 +ATOM 40 CB ALA B 10 7.409 6.493 7.595 0.085 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3800.04 ENERGY -2.49659E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.374 0.361 0.341 0.020 +ATOM 3 CA ALA A 2 3.931 -3.774 0.000 0.008 +ATOM 4 CB ALA A 2 3.485 -4.262 0.323 0.002 +ATOM 5 CA ALA A 3 0.531 -3.957 -1.677 0.004 +ATOM 6 CB ALA A 3 0.000 -3.447 -1.621 0.024 +ATOM 7 CA ALA A 4 2.304 -2.962 -4.932 0.010 +ATOM 8 CB ALA A 4 2.582 -2.316 -5.028 0.096 +ATOM 9 CA ALA A 5 5.042 -5.504 -4.112 0.009 +ATOM 10 CB ALA A 5 5.478 -5.338 -3.478 0.020 +ATOM 11 CA ALA A 6 2.388 -8.163 -3.672 0.003 +ATOM 12 CB ALA A 6 1.821 -8.024 -3.170 0.020 +ATOM 13 CA ALA A 7 0.886 -7.435 -7.134 0.012 +ATOM 14 CB ALA A 7 0.371 -6.906 -7.326 0.038 +ATOM 15 CA ALA A 8 4.360 -6.782 -8.586 0.009 +ATOM 16 CB ALA A 8 4.914 -6.343 -8.318 0.053 +ATOM 17 CA ALA A 9 5.252 -10.418 -7.946 0.014 +ATOM 18 CB ALA A 9 4.892 -10.803 -7.412 0.002 +ATOM 19 CA ALA A 10 4.550 -11.302 -11.594 0.006 +ATOM 20 CB ALA A 10 4.352 -10.708 -11.942 0.030 +TER +ATOM 21 CA ALA B 1 8.633 -11.003 -12.610 0.008 +ATOM 22 CB ALA B 1 8.382 -10.390 -12.728 0.012 +ATOM 23 CA ALA B 2 9.645 -9.882 -9.025 0.014 +ATOM 24 CB ALA B 2 9.926 -10.422 -8.624 0.077 +ATOM 25 CA ALA B 3 9.960 -6.334 -7.620 0.033 +ATOM 26 CB ALA B 3 9.370 -5.944 -7.304 0.017 +ATOM 27 CA ALA B 4 11.622 -6.433 -4.237 0.050 +ATOM 28 CB ALA B 4 12.216 -6.079 -3.949 0.030 +ATOM 29 CA ALA B 5 10.324 -2.921 -3.413 0.030 +ATOM 30 CB ALA B 5 9.841 -2.367 -3.665 0.088 +ATOM 31 CA ALA B 6 11.263 -1.466 0.037 0.016 +ATOM 32 CB ALA B 6 12.053 -1.188 0.182 0.174 +ATOM 33 CA ALA B 7 9.681 1.937 0.743 0.032 +ATOM 34 CB ALA B 7 9.097 1.506 0.536 0.117 +ATOM 35 CA ALA B 8 10.380 3.329 4.222 0.030 +ATOM 36 CB ALA B 8 10.985 2.877 4.023 0.031 +ATOM 37 CA ALA B 9 8.729 6.324 5.657 0.060 +ATOM 38 CB ALA B 9 8.311 6.974 5.511 0.179 +ATOM 39 CA ALA B 10 6.430 4.048 7.722 0.000 +ATOM 40 CB ALA B 10 5.788 3.796 7.958 0.050 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3807.92 ENERGY -2.32173E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.182 0.097 0.552 0.004 +ATOM 3 CA ALA A 2 4.033 -3.776 0.000 0.013 +ATOM 4 CB ALA A 2 4.383 -4.090 0.579 0.020 +ATOM 5 CA ALA A 3 0.731 -4.020 -1.806 0.020 +ATOM 6 CB ALA A 3 0.058 -3.781 -1.573 0.005 +ATOM 7 CA ALA A 4 2.339 -2.981 -5.092 0.008 +ATOM 8 CB ALA A 4 2.154 -2.339 -5.406 0.029 +ATOM 9 CA ALA A 5 5.214 -5.397 -4.379 0.002 +ATOM 10 CB ALA A 5 5.811 -5.065 -4.067 0.018 +ATOM 11 CA ALA A 6 2.680 -8.212 -3.792 0.012 +ATOM 12 CB ALA A 6 2.304 -8.239 -3.175 0.003 +ATOM 13 CA ALA A 7 0.789 -6.825 -6.783 0.033 +ATOM 14 CB ALA A 7 0.172 -6.309 -6.696 0.012 +ATOM 15 CA ALA A 8 4.112 -6.672 -8.635 0.017 +ATOM 16 CB ALA A 8 4.706 -6.342 -8.305 0.009 +ATOM 17 CA ALA A 9 4.657 -10.374 -7.986 0.006 +ATOM 18 CB ALA A 9 4.229 -10.829 -7.573 0.023 +ATOM 19 CA ALA A 10 4.168 -11.271 -11.629 0.016 +ATOM 20 CB ALA A 10 4.133 -10.687 -12.039 0.033 +TER +ATOM 21 CA ALA B 1 8.571 -9.699 -13.129 0.007 +ATOM 22 CB ALA B 1 8.170 -9.199 -13.342 0.042 +ATOM 23 CA ALA B 2 9.871 -10.021 -9.648 0.027 +ATOM 24 CB ALA B 2 10.351 -10.558 -9.489 0.155 +ATOM 25 CA ALA B 3 10.266 -6.903 -7.553 0.003 +ATOM 26 CB ALA B 3 9.626 -6.588 -7.287 0.025 +ATOM 27 CA ALA B 4 11.918 -6.115 -4.158 0.065 +ATOM 28 CB ALA B 4 12.572 -6.260 -4.251 0.126 +ATOM 29 CA ALA B 5 10.880 -2.571 -3.282 0.053 +ATOM 30 CB ALA B 5 10.384 -2.109 -3.609 0.082 +ATOM 31 CA ALA B 6 10.959 -0.581 0.031 0.049 +ATOM 32 CB ALA B 6 11.544 -0.254 0.220 0.110 +ATOM 33 CA ALA B 7 10.091 2.606 1.941 0.001 +ATOM 34 CB ALA B 7 9.308 2.413 1.961 0.036 +ATOM 35 CA ALA B 8 10.728 2.854 5.741 0.012 +ATOM 36 CB ALA B 8 11.145 3.381 5.996 0.098 +ATOM 37 CA ALA B 9 8.399 4.426 8.345 0.096 +ATOM 38 CB ALA B 9 8.498 4.983 8.820 0.063 +ATOM 39 CA ALA B 10 5.471 2.181 7.357 0.000 +ATOM 40 CB ALA B 10 4.816 2.440 7.205 0.041 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3817.92 ENERGY -2.57573E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.189 0.340 0.544 0.006 +ATOM 3 CA ALA A 2 3.747 -3.821 0.000 0.006 +ATOM 4 CB ALA A 2 4.069 -4.224 0.548 0.063 +ATOM 5 CA ALA A 3 0.490 -3.932 -1.860 0.003 +ATOM 6 CB ALA A 3 -0.093 -3.617 -1.657 0.030 +ATOM 7 CA ALA A 4 1.918 -1.764 -4.615 0.005 +ATOM 8 CB ALA A 4 2.272 -1.079 -4.515 0.025 +ATOM 9 CA ALA A 5 4.834 -4.150 -4.921 0.012 +ATOM 10 CB ALA A 5 5.495 -4.065 -4.629 0.021 +ATOM 11 CA ALA A 6 2.420 -7.054 -4.499 0.018 +ATOM 12 CB ALA A 6 1.992 -7.140 -3.854 0.005 +ATOM 13 CA ALA A 7 0.521 -5.895 -7.534 0.020 +ATOM 14 CB ALA A 7 0.139 -5.324 -7.838 0.028 +ATOM 15 CA ALA A 8 3.706 -5.825 -9.615 0.016 +ATOM 16 CB ALA A 8 3.936 -5.094 -9.426 0.015 +ATOM 17 CA ALA A 9 4.005 -9.584 -9.184 0.011 +ATOM 18 CB ALA A 9 3.506 -9.992 -8.845 0.006 +ATOM 19 CA ALA A 10 3.310 -10.088 -12.890 0.010 +ATOM 20 CB ALA A 10 3.127 -9.563 -13.412 0.040 +TER +ATOM 21 CA ALA B 1 7.301 -7.430 -13.206 0.003 +ATOM 22 CB ALA B 1 6.558 -7.240 -12.951 0.022 +ATOM 23 CA ALA B 2 9.769 -7.783 -10.400 0.045 +ATOM 24 CB ALA B 2 10.557 -7.769 -10.325 0.059 +ATOM 25 CA ALA B 3 8.906 -4.994 -8.019 0.050 +ATOM 26 CB ALA B 3 8.141 -4.992 -7.995 0.084 +ATOM 27 CA ALA B 4 10.484 -4.037 -4.673 0.012 +ATOM 28 CB ALA B 4 11.213 -3.987 -4.604 0.017 +ATOM 29 CA ALA B 5 9.114 -1.689 -2.043 0.073 +ATOM 30 CB ALA B 5 8.492 -1.914 -1.702 0.018 +ATOM 31 CA ALA B 6 11.234 -1.044 1.138 0.050 +ATOM 32 CB ALA B 6 11.910 -1.128 1.065 0.147 +ATOM 33 CA ALA B 7 9.613 1.505 3.385 0.085 +ATOM 34 CB ALA B 7 8.952 1.576 2.918 0.108 +ATOM 35 CA ALA B 8 10.567 0.248 6.787 0.140 +ATOM 36 CB ALA B 8 11.095 0.353 7.253 0.015 +ATOM 37 CA ALA B 9 7.394 1.371 8.532 0.088 +ATOM 38 CB ALA B 9 7.309 1.630 9.249 0.185 +ATOM 39 CA ALA B 10 3.607 1.500 7.674 0.000 +ATOM 40 CB ALA B 10 3.081 1.166 8.020 0.089 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3827.92 ENERGY -2.97536E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.185 0.510 0.352 0.010 +ATOM 3 CA ALA A 2 3.932 -3.813 0.000 0.005 +ATOM 4 CB ALA A 2 4.424 -4.316 0.332 0.003 +ATOM 5 CA ALA A 3 0.274 -3.773 -0.989 0.001 +ATOM 6 CB ALA A 3 -0.268 -3.214 -0.851 0.038 +ATOM 7 CA ALA A 4 1.234 -2.999 -4.565 0.003 +ATOM 8 CB ALA A 4 1.482 -2.358 -4.744 0.010 +ATOM 9 CA ALA A 5 4.233 -5.284 -4.226 0.005 +ATOM 10 CB ALA A 5 4.896 -5.116 -3.937 0.043 +ATOM 11 CA ALA A 6 1.863 -8.192 -3.506 0.001 +ATOM 12 CB ALA A 6 1.492 -8.267 -2.893 0.027 +ATOM 13 CA ALA A 7 -0.230 -7.059 -6.407 0.002 +ATOM 14 CB ALA A 7 -0.545 -6.396 -6.293 0.013 +ATOM 15 CA ALA A 8 2.764 -7.366 -8.796 0.012 +ATOM 16 CB ALA A 8 3.464 -7.503 -8.958 0.014 +ATOM 17 CA ALA A 9 3.800 -10.568 -7.069 0.021 +ATOM 18 CB ALA A 9 3.349 -10.832 -6.551 0.014 +ATOM 19 CA ALA A 10 3.522 -12.576 -10.229 0.013 +ATOM 20 CB ALA A 10 2.980 -12.524 -10.705 0.060 +TER +ATOM 21 CA ALA B 1 7.075 -10.169 -12.247 0.010 +ATOM 22 CB ALA B 1 6.316 -10.191 -12.371 0.007 +ATOM 23 CA ALA B 2 8.404 -8.836 -8.886 0.103 +ATOM 24 CB ALA B 2 9.074 -9.075 -8.650 0.003 +ATOM 25 CA ALA B 3 8.374 -5.368 -7.389 0.024 +ATOM 26 CB ALA B 3 7.681 -5.132 -7.451 0.063 +ATOM 27 CA ALA B 4 10.265 -4.378 -4.279 0.062 +ATOM 28 CB ALA B 4 10.816 -4.002 -4.032 0.065 +ATOM 29 CA ALA B 5 9.390 -1.829 -1.601 0.072 +ATOM 30 CB ALA B 5 8.613 -2.070 -1.541 0.067 +ATOM 31 CA ALA B 6 11.976 -1.662 1.192 0.008 +ATOM 32 CB ALA B 6 12.505 -1.626 0.680 0.119 +ATOM 33 CA ALA B 7 9.473 -0.136 3.585 0.066 +ATOM 34 CB ALA B 7 9.056 -0.091 2.891 0.050 +ATOM 35 CA ALA B 8 7.550 -0.719 6.850 0.028 +ATOM 36 CB ALA B 8 8.069 -0.769 7.346 0.205 +ATOM 37 CA ALA B 9 6.850 3.002 7.658 0.048 +ATOM 38 CB ALA B 9 6.851 3.767 7.441 0.152 +ATOM 39 CA ALA B 10 3.183 3.330 8.560 0.000 +ATOM 40 CB ALA B 10 3.082 2.741 8.892 0.094 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3836.34 ENERGY -2.06739E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.261 0.427 0.427 0.028 +ATOM 3 CA ALA A 2 3.849 -3.794 0.000 0.010 +ATOM 4 CB ALA A 2 3.966 -4.229 0.560 0.016 +ATOM 5 CA ALA A 3 0.208 -3.868 -1.023 0.005 +ATOM 6 CB ALA A 3 -0.254 -3.377 -0.849 0.016 +ATOM 7 CA ALA A 4 1.291 -3.255 -4.612 0.003 +ATOM 8 CB ALA A 4 1.512 -2.595 -4.933 0.017 +ATOM 9 CA ALA A 5 4.151 -5.765 -4.318 0.019 +ATOM 10 CB ALA A 5 4.729 -5.447 -4.024 0.010 +ATOM 11 CA ALA A 6 1.677 -8.291 -2.860 0.009 +ATOM 12 CB ALA A 6 1.255 -8.124 -2.281 0.056 +ATOM 13 CA ALA A 7 -0.495 -7.986 -5.920 0.011 +ATOM 14 CB ALA A 7 -0.959 -7.460 -6.148 0.022 +ATOM 15 CA ALA A 8 2.614 -7.937 -8.126 0.013 +ATOM 16 CB ALA A 8 3.046 -7.325 -7.979 0.024 +ATOM 17 CA ALA A 9 4.314 -10.725 -6.131 0.009 +ATOM 18 CB ALA A 9 4.081 -10.868 -5.463 0.045 +ATOM 19 CA ALA A 10 4.215 -13.220 -9.084 0.006 +ATOM 20 CB ALA A 10 3.580 -12.995 -9.361 0.010 +TER +ATOM 21 CA ALA B 1 7.103 -10.811 -12.020 0.034 +ATOM 22 CB ALA B 1 6.409 -10.559 -12.226 0.015 +ATOM 23 CA ALA B 2 8.488 -9.000 -8.978 0.017 +ATOM 24 CB ALA B 2 9.160 -9.254 -8.870 0.057 +ATOM 25 CA ALA B 3 8.107 -5.463 -7.567 0.005 +ATOM 26 CB ALA B 3 7.570 -5.025 -7.277 0.031 +ATOM 27 CA ALA B 4 10.047 -5.100 -4.340 0.008 +ATOM 28 CB ALA B 4 10.669 -5.162 -4.618 0.160 +ATOM 29 CA ALA B 5 10.235 -2.578 -1.588 0.068 +ATOM 30 CB ALA B 5 9.627 -2.143 -1.817 0.060 +ATOM 31 CA ALA B 6 11.119 -2.810 2.051 0.001 +ATOM 32 CB ALA B 6 11.286 -2.928 2.784 0.063 +ATOM 33 CA ALA B 7 9.411 0.133 3.674 0.025 +ATOM 34 CB ALA B 7 9.072 0.758 3.366 0.084 +ATOM 35 CA ALA B 8 6.084 -0.953 5.029 0.012 +ATOM 36 CB ALA B 8 5.912 -1.608 5.089 0.393 +ATOM 37 CA ALA B 9 6.504 2.180 7.215 0.037 +ATOM 38 CB ALA B 9 6.904 2.687 7.480 0.048 +ATOM 39 CA ALA B 10 4.621 4.108 10.063 0.000 +ATOM 40 CB ALA B 10 3.933 4.345 9.850 0.072 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3846.34 ENERGY -3.76773E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.223 0.249 0.507 0.039 +ATOM 3 CA ALA A 2 4.035 -3.810 0.000 0.011 +ATOM 4 CB ALA A 2 3.996 -4.206 0.652 0.015 +ATOM 5 CA ALA A 3 0.564 -4.100 -1.425 0.004 +ATOM 6 CB ALA A 3 -0.059 -3.733 -1.230 0.135 +ATOM 7 CA ALA A 4 1.602 -1.956 -4.422 0.032 +ATOM 8 CB ALA A 4 1.445 -1.244 -4.265 0.024 +ATOM 9 CA ALA A 5 4.869 -3.860 -4.664 0.038 +ATOM 10 CB ALA A 5 5.414 -3.750 -4.193 0.051 +ATOM 11 CA ALA A 6 2.921 -7.125 -4.534 0.046 +ATOM 12 CB ALA A 6 2.409 -7.298 -4.120 0.018 +ATOM 13 CA ALA A 7 0.750 -5.938 -7.389 0.025 +ATOM 14 CB ALA A 7 0.125 -5.645 -7.142 0.167 +ATOM 15 CA ALA A 8 3.896 -4.718 -9.178 0.033 +ATOM 16 CB ALA A 8 4.495 -4.299 -9.004 0.070 +ATOM 17 CA ALA A 9 5.355 -8.202 -8.938 0.063 +ATOM 18 CB ALA A 9 5.066 -8.765 -8.519 0.029 +ATOM 19 CA ALA A 10 4.257 -9.044 -12.508 0.021 +ATOM 20 CB ALA A 10 3.571 -8.712 -12.517 0.088 +TER +ATOM 21 CA ALA B 1 7.085 -4.646 -13.716 0.046 +ATOM 22 CB ALA B 1 6.423 -4.605 -13.552 0.018 +ATOM 23 CA ALA B 2 9.137 -5.410 -10.545 0.005 +ATOM 24 CB ALA B 2 9.675 -5.872 -10.718 0.089 +ATOM 25 CA ALA B 3 9.503 -3.094 -7.548 0.025 +ATOM 26 CB ALA B 3 9.102 -2.667 -7.016 0.047 +ATOM 27 CA ALA B 4 10.010 -5.010 -4.305 0.017 +ATOM 28 CB ALA B 4 10.445 -5.545 -4.425 0.086 +ATOM 29 CA ALA B 5 9.138 -2.806 -1.335 0.003 +ATOM 30 CB ALA B 5 8.462 -2.524 -1.268 0.033 +ATOM 31 CA ALA B 6 9.279 -5.079 1.691 0.013 +ATOM 32 CB ALA B 6 9.925 -5.439 1.899 0.008 +ATOM 33 CA ALA B 7 10.237 -2.292 3.968 0.008 +ATOM 34 CB ALA B 7 10.478 -1.613 3.870 0.047 +ATOM 35 CA ALA B 8 6.601 -1.854 4.907 0.034 +ATOM 36 CB ALA B 8 6.008 -1.772 4.441 0.006 +ATOM 37 CA ALA B 9 7.444 -3.273 8.340 0.009 +ATOM 38 CB ALA B 9 8.116 -3.571 8.293 0.019 +ATOM 39 CA ALA B 10 5.409 -2.450 11.388 0.000 +ATOM 40 CB ALA B 10 4.952 -2.277 10.861 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3856.34 ENERGY -2.99500E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.255 0.130 0.575 0.056 +ATOM 3 CA ALA A 2 4.071 -3.771 0.000 0.015 +ATOM 4 CB ALA A 2 4.206 -4.158 0.608 0.032 +ATOM 5 CA ALA A 3 0.348 -4.097 -0.832 0.017 +ATOM 6 CB ALA A 3 -0.360 -4.017 -0.907 0.007 +ATOM 7 CA ALA A 4 1.222 -3.356 -4.406 0.013 +ATOM 8 CB ALA A 4 1.385 -3.011 -5.036 0.075 +ATOM 9 CA ALA A 5 4.187 -5.787 -4.192 0.018 +ATOM 10 CB ALA A 5 4.729 -5.780 -3.661 0.063 +ATOM 11 CA ALA A 6 1.811 -8.554 -3.111 0.048 +ATOM 12 CB ALA A 6 1.620 -8.247 -2.478 0.094 +ATOM 13 CA ALA A 7 0.091 -8.404 -6.490 0.006 +ATOM 14 CB ALA A 7 -0.392 -7.994 -6.900 0.075 +ATOM 15 CA ALA A 8 3.201 -7.264 -8.419 0.020 +ATOM 16 CB ALA A 8 3.851 -7.043 -8.446 0.102 +ATOM 17 CA ALA A 9 4.897 -10.636 -7.867 0.012 +ATOM 18 CB ALA A 9 5.092 -11.105 -7.334 0.092 +ATOM 19 CA ALA A 10 2.995 -12.283 -10.725 0.036 +ATOM 20 CB ALA A 10 2.468 -12.300 -11.245 0.017 +TER +ATOM 21 CA ALA B 1 7.475 -7.495 -12.446 0.025 +ATOM 22 CB ALA B 1 6.906 -7.185 -12.128 0.003 +ATOM 23 CA ALA B 2 9.320 -7.792 -9.139 0.023 +ATOM 24 CB ALA B 2 9.994 -7.881 -9.385 0.043 +ATOM 25 CA ALA B 3 9.058 -5.391 -6.256 0.004 +ATOM 26 CB ALA B 3 8.305 -5.338 -6.217 0.022 +ATOM 27 CA ALA B 4 10.424 -5.435 -2.703 0.056 +ATOM 28 CB ALA B 4 11.064 -5.582 -2.940 0.012 +ATOM 29 CA ALA B 5 9.181 -2.731 -0.340 0.077 +ATOM 30 CB ALA B 5 8.544 -2.503 -0.496 0.070 +ATOM 31 CA ALA B 6 10.523 -3.989 2.964 0.033 +ATOM 32 CB ALA B 6 11.228 -4.137 3.284 0.113 +ATOM 33 CA ALA B 7 10.582 -0.437 4.401 0.003 +ATOM 34 CB ALA B 7 10.994 -0.156 3.916 0.038 +ATOM 35 CA ALA B 8 6.867 -0.534 5.013 0.019 +ATOM 36 CB ALA B 8 6.688 -1.141 4.575 0.059 +ATOM 37 CA ALA B 9 7.075 0.166 8.768 0.037 +ATOM 38 CB ALA B 9 7.104 0.923 8.759 0.083 +ATOM 39 CA ALA B 10 3.966 -1.777 9.773 0.000 +ATOM 40 CB ALA B 10 3.338 -1.981 10.071 0.270 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3866.34 ENERGY -2.32371E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.210 0.172 0.558 0.013 +ATOM 3 CA ALA A 2 3.875 -3.793 0.000 0.002 +ATOM 4 CB ALA A 2 3.930 -4.499 0.332 0.113 +ATOM 5 CA ALA A 3 0.309 -3.836 -1.235 0.021 +ATOM 6 CB ALA A 3 -0.419 -3.717 -1.178 0.025 +ATOM 7 CA ALA A 4 1.676 -2.369 -4.432 0.026 +ATOM 8 CB ALA A 4 1.763 -1.779 -4.836 0.002 +ATOM 9 CA ALA A 5 4.563 -4.850 -4.512 0.012 +ATOM 10 CB ALA A 5 5.079 -4.925 -3.939 0.030 +ATOM 11 CA ALA A 6 2.056 -7.604 -5.208 0.025 +ATOM 12 CB ALA A 6 1.418 -7.954 -5.120 0.045 +ATOM 13 CA ALA A 7 0.352 -5.409 -7.811 0.012 +ATOM 14 CB ALA A 7 0.250 -4.742 -7.486 0.078 +ATOM 15 CA ALA A 8 3.678 -4.693 -9.474 0.003 +ATOM 16 CB ALA A 8 4.440 -4.784 -9.422 0.014 +ATOM 17 CA ALA A 9 4.453 -8.376 -9.474 0.035 +ATOM 18 CB ALA A 9 4.420 -8.547 -8.761 0.078 +ATOM 19 CA ALA A 10 2.891 -9.022 -12.917 0.024 +ATOM 20 CB ALA A 10 2.216 -9.309 -13.043 0.090 +TER +ATOM 21 CA ALA B 1 8.786 -3.984 -12.960 0.012 +ATOM 22 CB ALA B 1 8.523 -3.564 -12.416 0.021 +ATOM 23 CA ALA B 2 9.987 -5.298 -9.637 0.008 +ATOM 24 CB ALA B 2 10.456 -5.858 -9.595 0.054 +ATOM 25 CA ALA B 3 9.768 -3.263 -6.435 0.020 +ATOM 26 CB ALA B 3 9.085 -2.974 -6.627 0.016 +ATOM 27 CA ALA B 4 11.039 -4.009 -2.899 0.022 +ATOM 28 CB ALA B 4 11.602 -4.330 -3.306 0.010 +ATOM 29 CA ALA B 5 11.279 -1.954 0.340 0.046 +ATOM 30 CB ALA B 5 10.631 -1.783 0.663 0.103 +ATOM 31 CA ALA B 6 12.564 -3.410 3.559 0.013 +ATOM 32 CB ALA B 6 13.069 -4.002 3.692 0.129 +ATOM 33 CA ALA B 7 11.822 -0.329 5.708 0.024 +ATOM 34 CB ALA B 7 12.089 0.191 5.365 0.079 +ATOM 35 CA ALA B 8 8.195 -1.178 6.321 0.011 +ATOM 36 CB ALA B 8 8.497 -1.337 5.621 0.023 +ATOM 37 CA ALA B 9 5.556 -2.281 8.868 0.058 +ATOM 38 CB ALA B 9 4.996 -1.834 9.184 0.142 +ATOM 39 CA ALA B 10 4.914 -5.823 7.601 0.000 +ATOM 40 CB ALA B 10 4.634 -6.250 8.171 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3875.58 ENERGY -2.96790E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 4.211 0.211 0.594 0.008 +ATOM 3 CA ALA A 2 4.195 -3.783 0.000 0.010 +ATOM 4 CB ALA A 2 4.214 -4.392 0.288 0.041 +ATOM 5 CA ALA A 3 1.299 -3.971 -2.408 0.009 +ATOM 6 CB ALA A 3 0.586 -3.678 -2.292 0.022 +ATOM 7 CA ALA A 4 3.123 -1.543 -4.711 0.008 +ATOM 8 CB ALA A 4 3.660 -1.051 -4.444 0.013 +ATOM 9 CA ALA A 5 5.572 -4.294 -5.692 0.000 +ATOM 10 CB ALA A 5 6.288 -4.291 -5.674 0.024 +ATOM 11 CA ALA A 6 2.616 -6.639 -6.075 0.000 +ATOM 12 CB ALA A 6 2.519 -6.640 -5.358 0.012 +ATOM 13 CA ALA A 7 1.292 -4.421 -8.910 0.011 +ATOM 14 CB ALA A 7 0.916 -3.742 -8.829 0.009 +ATOM 15 CA ALA A 8 4.898 -3.805 -10.025 0.007 +ATOM 16 CB ALA A 8 5.591 -3.742 -9.731 0.064 +ATOM 17 CA ALA A 9 5.460 -7.494 -10.864 0.008 +ATOM 18 CB ALA A 9 5.127 -7.717 -10.263 0.075 +ATOM 19 CA ALA A 10 3.422 -7.357 -14.021 0.008 +ATOM 20 CB ALA A 10 2.860 -7.062 -13.652 0.090 +TER +ATOM 21 CA ALA B 1 9.826 -2.891 -12.787 0.063 +ATOM 22 CB ALA B 1 9.706 -2.247 -12.521 0.007 +ATOM 23 CA ALA B 2 10.319 -3.956 -9.177 0.028 +ATOM 24 CB ALA B 2 10.591 -4.585 -9.465 0.005 +ATOM 25 CA ALA B 3 11.481 -2.405 -5.947 0.002 +ATOM 26 CB ALA B 3 10.932 -1.867 -5.956 0.026 +ATOM 27 CA ALA B 4 12.666 -3.570 -2.534 0.011 +ATOM 28 CB ALA B 4 13.160 -4.115 -2.497 0.046 +ATOM 29 CA ALA B 5 12.509 -1.351 0.503 0.052 +ATOM 30 CB ALA B 5 11.822 -1.098 0.636 0.021 +ATOM 31 CA ALA B 6 14.031 -2.509 3.823 0.057 +ATOM 32 CB ALA B 6 14.674 -2.854 3.604 0.017 +ATOM 33 CA ALA B 7 12.808 0.573 5.647 0.004 +ATOM 34 CB ALA B 7 12.815 1.303 5.688 0.040 +ATOM 35 CA ALA B 8 9.196 -0.628 5.404 0.122 +ATOM 36 CB ALA B 8 9.430 -0.522 4.741 0.085 +ATOM 37 CA ALA B 9 8.215 -3.994 6.894 0.114 +ATOM 38 CB ALA B 9 8.351 -3.714 7.596 0.103 +ATOM 39 CA ALA B 10 4.942 -4.527 5.023 0.000 +ATOM 40 CB ALA B 10 4.470 -5.030 4.928 0.293 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3885.21 ENERGY -1.94868E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.463 -0.020 0.400 0.031 +ATOM 3 CA ALA A 2 3.832 -3.834 0.000 0.007 +ATOM 4 CB ALA A 2 4.201 -4.231 0.499 0.110 +ATOM 5 CA ALA A 3 0.994 -3.995 -2.531 0.002 +ATOM 6 CB ALA A 3 0.320 -3.752 -2.616 0.051 +ATOM 7 CA ALA A 4 3.543 -3.407 -5.308 0.014 +ATOM 8 CB ALA A 4 3.908 -2.791 -5.432 0.004 +ATOM 9 CA ALA A 5 5.923 -5.839 -3.662 0.025 +ATOM 10 CB ALA A 5 6.135 -5.567 -2.974 0.001 +ATOM 11 CA ALA A 6 3.293 -8.513 -3.748 0.032 +ATOM 12 CB ALA A 6 2.700 -8.717 -3.309 0.014 +ATOM 13 CA ALA A 7 1.841 -7.023 -6.936 0.004 +ATOM 14 CB ALA A 7 1.695 -6.281 -7.108 0.022 +ATOM 15 CA ALA A 8 5.194 -7.900 -8.468 0.015 +ATOM 16 CB ALA A 8 5.360 -7.277 -8.127 0.017 +ATOM 17 CA ALA A 9 5.027 -11.333 -6.867 0.004 +ATOM 18 CB ALA A 9 4.563 -11.482 -6.327 0.031 +ATOM 19 CA ALA A 10 3.972 -12.790 -10.165 0.024 +ATOM 20 CB ALA A 10 3.329 -13.000 -10.502 0.020 +TER +ATOM 21 CA ALA B 1 9.494 -7.959 -10.146 0.014 +ATOM 22 CB ALA B 1 9.648 -7.250 -10.265 0.019 +ATOM 23 CA ALA B 2 10.711 -7.137 -6.660 0.008 +ATOM 24 CB ALA B 2 11.121 -7.714 -6.385 0.005 +ATOM 25 CA ALA B 3 11.864 -3.754 -5.449 0.018 +ATOM 26 CB ALA B 3 11.215 -3.341 -5.684 0.028 +ATOM 27 CA ALA B 4 12.858 -3.524 -1.699 0.028 +ATOM 28 CB ALA B 4 13.331 -3.848 -1.225 0.021 +ATOM 29 CA ALA B 5 13.347 -0.162 0.025 0.055 +ATOM 30 CB ALA B 5 12.870 0.474 0.151 0.053 +ATOM 31 CA ALA B 6 15.062 0.360 3.373 0.034 +ATOM 32 CB ALA B 6 15.738 0.545 3.518 0.073 +ATOM 33 CA ALA B 7 13.399 3.775 3.711 0.007 +ATOM 34 CB ALA B 7 13.038 4.189 3.178 0.025 +ATOM 35 CA ALA B 8 9.945 2.211 3.406 0.031 +ATOM 36 CB ALA B 8 9.717 2.426 2.750 0.022 +ATOM 37 CA ALA B 9 8.150 -1.167 3.411 0.028 +ATOM 38 CB ALA B 9 8.605 -1.687 3.674 0.458 +ATOM 39 CA ALA B 10 4.873 0.160 4.832 0.000 +ATOM 40 CB ALA B 10 4.947 0.501 5.424 0.143 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3890.31 ENERGY -2.18936E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.260 0.236 0.592 0.124 +ATOM 3 CA ALA A 2 4.100 -3.745 0.000 0.023 +ATOM 4 CB ALA A 2 4.011 -4.232 0.501 0.006 +ATOM 5 CA ALA A 3 1.435 -3.758 -2.731 0.005 +ATOM 6 CB ALA A 3 1.080 -3.100 -2.920 0.024 +ATOM 7 CA ALA A 4 4.019 -3.015 -5.418 0.004 +ATOM 8 CB ALA A 4 4.494 -2.424 -5.473 0.019 +ATOM 9 CA ALA A 5 6.146 -5.810 -4.026 0.021 +ATOM 10 CB ALA A 5 6.614 -5.739 -3.457 0.003 +ATOM 11 CA ALA A 6 3.135 -7.994 -3.465 0.035 +ATOM 12 CB ALA A 6 2.678 -7.535 -3.063 0.115 +ATOM 13 CA ALA A 7 2.151 -7.380 -7.065 0.003 +ATOM 14 CB ALA A 7 1.954 -6.723 -7.342 0.066 +ATOM 15 CA ALA A 8 5.726 -8.098 -8.166 0.010 +ATOM 16 CB ALA A 8 6.242 -7.930 -7.644 0.049 +ATOM 17 CA ALA A 9 5.525 -11.436 -6.287 0.011 +ATOM 18 CB ALA A 9 5.273 -11.220 -5.642 0.046 +ATOM 19 CA ALA A 10 4.269 -13.299 -9.344 0.009 +ATOM 20 CB ALA A 10 4.308 -12.651 -9.748 0.035 +TER +ATOM 21 CA ALA B 1 10.237 -7.858 -9.778 0.007 +ATOM 22 CB ALA B 1 9.964 -7.694 -10.450 0.023 +ATOM 23 CA ALA B 2 11.397 -7.174 -6.267 0.025 +ATOM 24 CB ALA B 2 11.992 -7.510 -5.938 0.026 +ATOM 25 CA ALA B 3 12.203 -3.523 -5.430 0.011 +ATOM 26 CB ALA B 3 11.660 -2.996 -5.390 0.036 +ATOM 27 CA ALA B 4 13.634 -2.662 -2.020 0.034 +ATOM 28 CB ALA B 4 13.935 -3.300 -1.885 0.003 +ATOM 29 CA ALA B 5 14.700 0.480 -0.218 0.014 +ATOM 30 CB ALA B 5 14.209 0.971 -0.502 0.031 +ATOM 31 CA ALA B 6 15.643 0.913 3.457 0.020 +ATOM 32 CB ALA B 6 16.234 0.619 3.836 0.025 +ATOM 33 CA ALA B 7 14.192 4.394 3.120 0.017 +ATOM 34 CB ALA B 7 14.465 5.028 3.046 0.029 +ATOM 35 CA ALA B 8 10.558 3.264 3.059 0.060 +ATOM 36 CB ALA B 8 10.053 3.543 2.764 0.186 +ATOM 37 CA ALA B 9 8.323 0.389 1.910 0.048 +ATOM 38 CB ALA B 9 8.410 -0.276 2.058 0.057 +ATOM 39 CA ALA B 10 6.258 0.319 5.113 0.000 +ATOM 40 CB ALA B 10 6.191 -0.381 4.927 0.225 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3896.20 ENERGY -3.33773E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.297 0.143 0.574 0.022 +ATOM 3 CA ALA A 2 4.009 -3.760 0.000 0.042 +ATOM 4 CB ALA A 2 3.767 -4.310 0.345 0.060 +ATOM 5 CA ALA A 3 1.586 -3.772 -2.932 0.018 +ATOM 6 CB ALA A 3 1.258 -3.160 -3.149 0.042 +ATOM 7 CA ALA A 4 4.454 -3.627 -5.437 0.016 +ATOM 8 CB ALA A 4 4.971 -3.060 -5.504 0.022 +ATOM 9 CA ALA A 5 6.286 -6.310 -3.472 0.015 +ATOM 10 CB ALA A 5 6.455 -6.247 -2.724 0.010 +ATOM 11 CA ALA A 6 3.147 -8.272 -3.414 0.066 +ATOM 12 CB ALA A 6 2.504 -8.052 -3.115 0.076 +ATOM 13 CA ALA A 7 2.691 -8.120 -7.202 0.078 +ATOM 14 CB ALA A 7 2.271 -7.632 -7.689 0.339 +ATOM 15 CA ALA A 8 6.471 -8.438 -7.691 0.020 +ATOM 16 CB ALA A 8 7.064 -8.115 -7.478 0.020 +ATOM 17 CA ALA A 9 6.314 -11.684 -5.682 0.009 +ATOM 18 CB ALA A 9 5.756 -11.940 -5.199 0.008 +ATOM 19 CA ALA A 10 4.792 -13.522 -8.624 0.020 +ATOM 20 CB ALA A 10 4.165 -13.544 -9.029 0.071 +TER +ATOM 21 CA ALA B 1 11.313 -8.510 -9.912 0.009 +ATOM 22 CB ALA B 1 10.972 -7.879 -10.074 0.087 +ATOM 23 CA ALA B 2 12.107 -7.174 -6.463 0.017 +ATOM 24 CB ALA B 2 12.438 -7.770 -6.222 0.022 +ATOM 25 CA ALA B 3 13.164 -3.704 -5.260 0.010 +ATOM 26 CB ALA B 3 12.683 -3.303 -5.643 0.032 +ATOM 27 CA ALA B 4 14.432 -3.211 -1.718 0.011 +ATOM 28 CB ALA B 4 14.989 -3.575 -1.490 0.020 +ATOM 29 CA ALA B 5 15.350 0.308 -0.560 0.007 +ATOM 30 CB ALA B 5 15.302 1.083 -0.584 0.118 +ATOM 31 CA ALA B 6 15.588 0.841 3.177 0.016 +ATOM 32 CB ALA B 6 15.964 0.412 3.618 0.062 +ATOM 33 CA ALA B 7 14.892 4.526 2.802 0.041 +ATOM 34 CB ALA B 7 15.319 4.555 2.160 0.013 +ATOM 35 CA ALA B 8 11.362 4.042 4.064 0.022 +ATOM 36 CB ALA B 8 11.166 4.783 4.133 0.057 +ATOM 37 CA ALA B 9 9.882 1.274 1.904 0.031 +ATOM 38 CB ALA B 9 10.552 1.370 1.688 0.260 +ATOM 39 CA ALA B 10 7.570 -0.958 3.944 0.000 +ATOM 40 CB ALA B 10 7.584 -1.620 3.468 0.308 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3904.84 ENERGY -1.60992E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.043 +ATOM 2 CB ALA A 1 4.296 0.263 0.521 0.098 +ATOM 3 CA ALA A 2 4.098 -3.799 0.000 0.011 +ATOM 4 CB ALA A 2 4.136 -4.163 0.692 0.026 +ATOM 5 CA ALA A 3 1.858 -4.097 -3.037 0.013 +ATOM 6 CB ALA A 3 1.185 -3.883 -3.193 0.008 +ATOM 7 CA ALA A 4 4.818 -4.014 -5.461 0.015 +ATOM 8 CB ALA A 4 4.952 -3.434 -5.018 0.046 +ATOM 9 CA ALA A 5 6.522 -6.470 -3.084 0.009 +ATOM 10 CB ALA A 5 6.766 -6.092 -2.515 0.027 +ATOM 11 CA ALA A 6 3.588 -8.835 -3.874 0.009 +ATOM 12 CB ALA A 6 2.940 -9.093 -3.531 0.029 +ATOM 13 CA ALA A 7 4.021 -8.103 -7.637 0.025 +ATOM 14 CB ALA A 7 3.683 -7.738 -8.188 0.040 +ATOM 15 CA ALA A 8 7.768 -8.615 -7.253 0.003 +ATOM 16 CB ALA A 8 8.466 -8.528 -7.054 0.055 +ATOM 17 CA ALA A 9 6.693 -11.680 -5.322 0.013 +ATOM 18 CB ALA A 9 6.091 -11.875 -4.791 0.062 +ATOM 19 CA ALA A 10 5.585 -13.605 -8.420 0.001 +ATOM 20 CB ALA A 10 4.887 -13.551 -8.730 0.041 +TER +ATOM 21 CA ALA B 1 12.838 -8.285 -10.471 0.018 +ATOM 22 CB ALA B 1 12.495 -7.620 -10.672 0.042 +ATOM 23 CA ALA B 2 13.673 -7.531 -6.851 0.003 +ATOM 24 CB ALA B 2 14.211 -7.964 -6.625 0.115 +ATOM 25 CA ALA B 3 14.725 -4.238 -5.256 0.007 +ATOM 26 CB ALA B 3 14.490 -3.618 -5.496 0.024 +ATOM 27 CA ALA B 4 14.992 -3.482 -1.532 0.005 +ATOM 28 CB ALA B 4 15.498 -3.993 -1.426 0.067 +ATOM 29 CA ALA B 5 15.248 0.096 -0.441 0.001 +ATOM 30 CB ALA B 5 14.559 0.245 -0.298 0.108 +ATOM 31 CA ALA B 6 16.873 1.005 2.878 0.020 +ATOM 32 CB ALA B 6 17.281 1.085 3.425 0.099 +ATOM 33 CA ALA B 7 16.196 4.682 3.549 0.016 +ATOM 34 CB ALA B 7 16.504 5.171 3.171 0.083 +ATOM 35 CA ALA B 8 12.894 4.256 5.461 0.007 +ATOM 36 CB ALA B 8 12.840 4.950 5.645 0.063 +ATOM 37 CA ALA B 9 11.361 2.180 2.694 0.019 +ATOM 38 CB ALA B 9 12.062 2.048 2.758 0.081 +ATOM 39 CA ALA B 10 9.327 -0.798 1.639 0.000 +ATOM 40 CB ALA B 10 9.951 -0.925 1.181 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3913.54 ENERGY -2.39653E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.319 0.386 0.329 0.080 +ATOM 3 CA ALA A 2 4.042 -3.783 0.000 0.018 +ATOM 4 CB ALA A 2 3.525 -4.074 0.367 0.059 +ATOM 5 CA ALA A 3 2.427 -4.031 -3.400 0.010 +ATOM 6 CB ALA A 3 1.732 -4.055 -3.580 0.127 +ATOM 7 CA ALA A 4 5.529 -2.629 -4.942 0.008 +ATOM 8 CB ALA A 4 5.540 -1.920 -4.579 0.072 +ATOM 9 CA ALA A 5 7.386 -5.610 -3.550 0.019 +ATOM 10 CB ALA A 5 7.622 -6.049 -2.980 0.012 +ATOM 11 CA ALA A 6 4.543 -7.869 -4.691 0.022 +ATOM 12 CB ALA A 6 3.814 -7.923 -4.510 0.024 +ATOM 13 CA ALA A 7 5.360 -6.761 -8.206 0.005 +ATOM 14 CB ALA A 7 5.206 -5.991 -8.192 0.034 +ATOM 15 CA ALA A 8 8.972 -7.910 -7.649 0.030 +ATOM 16 CB ALA A 8 9.507 -7.559 -7.297 0.081 +ATOM 17 CA ALA A 9 7.795 -11.224 -6.180 0.015 +ATOM 18 CB ALA A 9 7.514 -11.416 -5.575 0.015 +ATOM 19 CA ALA A 10 7.426 -12.434 -9.789 0.039 +ATOM 20 CB ALA A 10 7.036 -12.579 -10.409 0.026 +TER +ATOM 21 CA ALA B 1 14.731 -7.008 -11.338 0.012 +ATOM 22 CB ALA B 1 14.765 -6.317 -11.697 0.020 +ATOM 23 CA ALA B 2 15.042 -6.546 -7.543 0.019 +ATOM 24 CB ALA B 2 15.510 -6.850 -7.089 0.048 +ATOM 25 CA ALA B 3 15.525 -3.545 -5.251 0.015 +ATOM 26 CB ALA B 3 14.892 -3.147 -5.332 0.022 +ATOM 27 CA ALA B 4 17.236 -3.010 -1.890 0.008 +ATOM 28 CB ALA B 4 17.640 -3.624 -1.857 0.092 +ATOM 29 CA ALA B 5 16.991 0.282 -0.027 0.021 +ATOM 30 CB ALA B 5 16.316 0.511 -0.145 0.064 +ATOM 31 CA ALA B 6 18.370 0.768 3.437 0.042 +ATOM 32 CB ALA B 6 18.852 0.815 4.001 0.056 +ATOM 33 CA ALA B 7 17.838 3.828 5.721 0.063 +ATOM 34 CB ALA B 7 18.029 4.562 5.834 0.034 +ATOM 35 CA ALA B 8 14.372 2.757 6.837 0.005 +ATOM 36 CB ALA B 8 14.291 2.857 7.602 0.028 +ATOM 37 CA ALA B 9 12.773 3.945 3.643 0.024 +ATOM 38 CB ALA B 9 13.499 3.961 3.381 0.234 +ATOM 39 CA ALA B 10 10.795 0.849 2.749 0.000 +ATOM 40 CB ALA B 10 10.385 0.992 2.132 0.139 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3923.45 ENERGY -2.44510E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.114 +ATOM 2 CB ALA A 1 3.790 0.485 0.644 0.019 +ATOM 3 CA ALA A 2 3.868 -3.799 0.000 0.030 +ATOM 4 CB ALA A 2 3.320 -4.192 0.336 0.017 +ATOM 5 CA ALA A 3 2.973 -3.986 -3.731 0.012 +ATOM 6 CB ALA A 3 2.337 -3.689 -3.591 0.028 +ATOM 7 CA ALA A 4 6.433 -2.859 -4.584 0.027 +ATOM 8 CB ALA A 4 6.703 -2.185 -4.870 0.010 +ATOM 9 CA ALA A 5 7.707 -5.445 -2.160 0.011 +ATOM 10 CB ALA A 5 7.397 -5.499 -1.523 0.035 +ATOM 11 CA ALA A 6 5.545 -8.085 -3.798 0.001 +ATOM 12 CB ALA A 6 4.867 -8.047 -3.499 0.031 +ATOM 13 CA ALA A 7 6.369 -6.716 -7.240 0.042 +ATOM 14 CB ALA A 7 6.201 -6.007 -7.064 0.071 +ATOM 15 CA ALA A 8 10.086 -7.293 -6.713 0.024 +ATOM 16 CB ALA A 8 10.117 -6.604 -6.358 0.043 +ATOM 17 CA ALA A 9 9.331 -10.843 -5.675 0.008 +ATOM 18 CB ALA A 9 8.733 -11.111 -5.232 0.015 +ATOM 19 CA ALA A 10 8.653 -11.868 -9.276 0.008 +ATOM 20 CB ALA A 10 7.972 -11.898 -9.599 0.039 +TER +ATOM 21 CA ALA B 1 15.571 -6.465 -10.045 0.044 +ATOM 22 CB ALA B 1 15.467 -5.791 -10.411 0.018 +ATOM 23 CA ALA B 2 16.847 -6.499 -6.446 0.016 +ATOM 24 CB ALA B 2 17.248 -6.913 -6.077 0.005 +ATOM 25 CA ALA B 3 17.668 -3.029 -5.128 0.013 +ATOM 26 CB ALA B 3 17.031 -2.763 -5.365 0.097 +ATOM 27 CA ALA B 4 18.363 -2.189 -1.486 0.015 +ATOM 28 CB ALA B 4 18.968 -2.596 -1.598 0.058 +ATOM 29 CA ALA B 5 18.413 0.945 0.611 0.046 +ATOM 30 CB ALA B 5 18.075 1.575 0.728 0.029 +ATOM 31 CA ALA B 6 19.444 -0.529 3.959 0.029 +ATOM 32 CB ALA B 6 20.026 -0.783 4.277 0.040 +ATOM 33 CA ALA B 7 19.233 2.824 5.739 0.001 +ATOM 34 CB ALA B 7 18.982 3.429 5.509 0.103 +ATOM 35 CA ALA B 8 16.159 2.884 7.911 0.013 +ATOM 36 CB ALA B 8 16.366 3.140 8.648 0.111 +ATOM 37 CA ALA B 9 14.185 4.879 5.380 0.041 +ATOM 38 CB ALA B 9 14.807 5.259 5.439 0.016 +ATOM 39 CA ALA B 10 10.895 4.543 3.588 0.000 +ATOM 40 CB ALA B 10 10.244 4.874 3.381 0.227 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3933.45 ENERGY -1.94530E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.268 0.424 0.306 0.021 +ATOM 3 CA ALA A 2 3.200 -3.662 0.000 0.002 +ATOM 4 CB ALA A 2 2.704 -4.134 0.248 0.007 +ATOM 5 CA ALA A 3 2.763 -3.802 -3.751 0.021 +ATOM 6 CB ALA A 3 2.175 -3.810 -4.194 0.082 +ATOM 7 CA ALA A 4 6.395 -2.615 -4.111 0.032 +ATOM 8 CB ALA A 4 6.237 -1.879 -4.153 0.009 +ATOM 9 CA ALA A 5 7.590 -5.395 -1.818 0.030 +ATOM 10 CB ALA A 5 7.235 -5.129 -1.251 0.071 +ATOM 11 CA ALA A 6 5.256 -7.690 -3.593 0.012 +ATOM 12 CB ALA A 6 4.544 -7.452 -3.371 0.056 +ATOM 13 CA ALA A 7 6.529 -6.370 -6.932 0.046 +ATOM 14 CB ALA A 7 6.586 -5.794 -7.426 0.123 +ATOM 15 CA ALA A 8 10.067 -6.233 -5.573 0.016 +ATOM 16 CB ALA A 8 10.223 -5.818 -4.973 0.038 +ATOM 17 CA ALA A 9 10.219 -9.998 -5.225 0.008 +ATOM 18 CB ALA A 9 9.799 -10.392 -4.819 0.044 +ATOM 19 CA ALA A 10 9.304 -10.428 -8.861 0.009 +ATOM 20 CB ALA A 10 8.928 -9.842 -8.758 0.004 +TER +ATOM 21 CA ALA B 1 15.857 -5.213 -9.802 0.005 +ATOM 22 CB ALA B 1 15.247 -4.842 -9.858 0.128 +ATOM 23 CA ALA B 2 17.615 -5.373 -6.434 0.018 +ATOM 24 CB ALA B 2 18.096 -5.921 -6.465 0.031 +ATOM 25 CA ALA B 3 18.711 -1.938 -5.196 0.001 +ATOM 26 CB ALA B 3 18.305 -1.380 -5.473 0.040 +ATOM 27 CA ALA B 4 18.686 -2.339 -1.434 0.008 +ATOM 28 CB ALA B 4 19.111 -2.874 -1.809 0.021 +ATOM 29 CA ALA B 5 18.620 0.399 1.185 0.022 +ATOM 30 CB ALA B 5 18.216 0.970 1.107 0.070 +ATOM 31 CA ALA B 6 19.680 -0.670 4.682 0.007 +ATOM 32 CB ALA B 6 19.916 -1.312 4.333 0.086 +ATOM 33 CA ALA B 7 19.632 2.877 6.054 0.018 +ATOM 34 CB ALA B 7 19.434 3.556 5.892 0.042 +ATOM 35 CA ALA B 8 16.687 3.980 8.202 0.004 +ATOM 36 CB ALA B 8 16.916 4.591 8.612 0.026 +ATOM 37 CA ALA B 9 15.716 7.083 6.275 0.042 +ATOM 38 CB ALA B 9 16.308 7.329 5.935 0.020 +ATOM 39 CA ALA B 10 11.925 7.277 5.543 0.000 +ATOM 40 CB ALA B 10 11.436 7.709 6.055 0.175 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3942.68 ENERGY -2.49344E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.061 +ATOM 2 CB ALA A 1 4.230 0.127 0.591 0.073 +ATOM 3 CA ALA A 2 3.863 -3.798 0.000 0.020 +ATOM 4 CB ALA A 2 3.205 -4.177 0.033 0.040 +ATOM 5 CA ALA A 3 3.430 -3.723 -3.751 0.002 +ATOM 6 CB ALA A 3 2.695 -3.694 -3.889 0.036 +ATOM 7 CA ALA A 4 7.132 -2.757 -4.058 0.017 +ATOM 8 CB ALA A 4 7.380 -2.085 -3.814 0.108 +ATOM 9 CA ALA A 5 8.019 -5.699 -1.793 0.024 +ATOM 10 CB ALA A 5 7.851 -5.851 -1.060 0.017 +ATOM 11 CA ALA A 6 5.793 -7.946 -3.967 0.039 +ATOM 12 CB ALA A 6 5.108 -8.154 -3.763 0.072 +ATOM 13 CA ALA A 7 6.853 -6.182 -7.219 0.022 +ATOM 14 CB ALA A 7 6.352 -5.637 -7.088 0.030 +ATOM 15 CA ALA A 8 10.451 -6.445 -6.126 0.009 +ATOM 16 CB ALA A 8 10.547 -5.877 -5.658 0.082 +ATOM 17 CA ALA A 9 10.187 -10.218 -5.650 0.009 +ATOM 18 CB ALA A 9 9.981 -10.681 -5.049 0.027 +ATOM 19 CA ALA A 10 9.189 -10.616 -9.369 0.014 +ATOM 20 CB ALA A 10 8.663 -10.154 -9.584 0.019 +TER +ATOM 21 CA ALA B 1 15.273 -6.948 -10.010 0.023 +ATOM 22 CB ALA B 1 14.670 -6.782 -9.641 0.042 +ATOM 23 CA ALA B 2 16.872 -6.538 -6.558 0.006 +ATOM 24 CB ALA B 2 17.351 -7.099 -6.361 0.075 +ATOM 25 CA ALA B 3 17.430 -3.075 -5.094 0.033 +ATOM 26 CB ALA B 3 17.212 -2.410 -5.387 0.055 +ATOM 27 CA ALA B 4 18.574 -2.369 -1.574 0.018 +ATOM 28 CB ALA B 4 18.834 -3.022 -1.769 0.009 +ATOM 29 CA ALA B 5 19.011 0.664 0.669 0.014 +ATOM 30 CB ALA B 5 18.896 1.221 0.175 0.008 +ATOM 31 CA ALA B 6 19.129 -0.278 4.383 0.020 +ATOM 32 CB ALA B 6 19.486 -0.835 4.496 0.112 +ATOM 33 CA ALA B 7 19.471 3.193 5.979 0.017 +ATOM 34 CB ALA B 7 19.545 3.986 5.976 0.117 +ATOM 35 CA ALA B 8 16.840 4.570 8.283 0.017 +ATOM 36 CB ALA B 8 16.645 4.958 8.945 0.021 +ATOM 37 CA ALA B 9 15.068 6.499 5.502 0.029 +ATOM 38 CB ALA B 9 15.717 6.843 5.258 0.045 +ATOM 39 CA ALA B 10 11.842 5.985 3.484 0.000 +ATOM 40 CB ALA B 10 11.061 6.028 3.417 0.091 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3949.78 ENERGY -2.16958E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 3.888 0.572 0.486 0.089 +ATOM 3 CA ALA A 2 4.087 -3.740 0.000 0.010 +ATOM 4 CB ALA A 2 3.904 -4.141 0.577 0.064 +ATOM 5 CA ALA A 3 3.357 -4.026 -3.694 0.019 +ATOM 6 CB ALA A 3 3.276 -3.569 -4.282 0.020 +ATOM 7 CA ALA A 4 6.868 -2.724 -4.635 0.012 +ATOM 8 CB ALA A 4 6.943 -2.113 -4.383 0.064 +ATOM 9 CA ALA A 5 8.128 -5.639 -2.549 0.027 +ATOM 10 CB ALA A 5 7.949 -5.662 -1.873 0.008 +ATOM 11 CA ALA A 6 5.812 -7.963 -4.431 0.008 +ATOM 12 CB ALA A 6 5.178 -8.194 -4.279 0.009 +ATOM 13 CA ALA A 7 7.119 -6.439 -7.659 0.007 +ATOM 14 CB ALA A 7 7.037 -5.734 -7.909 0.029 +ATOM 15 CA ALA A 8 10.628 -7.192 -6.441 0.012 +ATOM 16 CB ALA A 8 11.115 -6.696 -6.274 0.076 +ATOM 17 CA ALA A 9 9.790 -10.735 -5.434 0.023 +ATOM 18 CB ALA A 9 9.296 -11.104 -5.098 0.062 +ATOM 19 CA ALA A 10 9.249 -11.746 -9.084 0.008 +ATOM 20 CB ALA A 10 9.097 -11.326 -9.595 0.056 +TER +ATOM 21 CA ALA B 1 14.794 -8.468 -10.207 0.011 +ATOM 22 CB ALA B 1 14.301 -7.855 -10.104 0.000 +ATOM 23 CA ALA B 2 16.239 -7.339 -6.849 0.008 +ATOM 24 CB ALA B 2 16.647 -7.908 -6.436 0.079 +ATOM 25 CA ALA B 3 16.350 -4.085 -5.018 0.039 +ATOM 26 CB ALA B 3 15.842 -3.689 -5.402 0.066 +ATOM 27 CA ALA B 4 17.815 -2.908 -1.753 0.058 +ATOM 28 CB ALA B 4 18.520 -3.137 -1.606 0.099 +ATOM 29 CA ALA B 5 18.332 0.714 -0.709 0.014 +ATOM 30 CB ALA B 5 18.002 1.236 -1.139 0.141 +ATOM 31 CA ALA B 6 18.947 1.073 3.016 0.030 +ATOM 32 CB ALA B 6 19.349 1.163 3.621 0.088 +ATOM 33 CA ALA B 7 19.240 4.464 4.694 0.011 +ATOM 34 CB ALA B 7 19.330 5.226 4.471 0.074 +ATOM 35 CA ALA B 8 16.210 5.470 6.704 0.004 +ATOM 36 CB ALA B 8 16.300 5.717 7.362 0.095 +ATOM 37 CA ALA B 9 14.484 6.869 3.629 0.039 +ATOM 38 CB ALA B 9 14.955 7.274 3.310 0.022 +ATOM 39 CA ALA B 10 12.520 5.864 0.507 0.000 +ATOM 40 CB ALA B 10 11.956 5.638 0.970 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3958.70 ENERGY -1.46410E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.042 +ATOM 2 CB ALA A 1 4.412 0.120 0.399 0.041 +ATOM 3 CA ALA A 2 3.732 -3.739 0.000 0.001 +ATOM 4 CB ALA A 2 3.764 -4.216 0.554 0.022 +ATOM 5 CA ALA A 3 2.499 -3.239 -3.562 0.009 +ATOM 6 CB ALA A 3 2.086 -2.740 -3.279 0.021 +ATOM 7 CA ALA A 4 6.048 -2.239 -4.659 0.005 +ATOM 8 CB ALA A 4 6.610 -1.758 -4.625 0.090 +ATOM 9 CA ALA A 5 7.326 -5.112 -2.607 0.018 +ATOM 10 CB ALA A 5 7.185 -5.198 -1.818 0.055 +ATOM 11 CA ALA A 6 4.828 -7.280 -4.510 0.012 +ATOM 12 CB ALA A 6 4.124 -7.116 -4.580 0.072 +ATOM 13 CA ALA A 7 6.268 -6.273 -7.931 0.008 +ATOM 14 CB ALA A 7 6.305 -5.573 -8.086 0.024 +ATOM 15 CA ALA A 8 9.793 -6.933 -6.706 0.027 +ATOM 16 CB ALA A 8 10.451 -6.946 -6.409 0.030 +ATOM 17 CA ALA A 9 8.726 -10.421 -5.409 0.020 +ATOM 18 CB ALA A 9 8.247 -10.640 -4.854 0.020 +ATOM 19 CA ALA A 10 8.521 -11.831 -8.943 0.002 +ATOM 20 CB ALA A 10 7.971 -11.627 -9.414 0.035 +TER +ATOM 21 CA ALA B 1 14.009 -8.377 -9.712 0.009 +ATOM 22 CB ALA B 1 13.304 -8.200 -9.671 0.080 +ATOM 23 CA ALA B 2 14.662 -7.629 -6.061 0.005 +ATOM 24 CB ALA B 2 15.401 -7.789 -5.877 0.043 +ATOM 25 CA ALA B 3 15.152 -4.072 -4.861 0.018 +ATOM 26 CB ALA B 3 14.359 -4.198 -5.046 0.051 +ATOM 27 CA ALA B 4 15.954 -2.802 -1.396 0.076 +ATOM 28 CB ALA B 4 16.677 -2.854 -1.572 0.005 +ATOM 29 CA ALA B 5 15.792 0.863 -0.443 0.024 +ATOM 30 CB ALA B 5 15.097 0.890 -0.783 0.141 +ATOM 31 CA ALA B 6 18.172 1.963 2.320 0.000 +ATOM 32 CB ALA B 6 18.941 2.029 2.439 0.077 +ATOM 33 CA ALA B 7 18.366 5.563 3.315 0.009 +ATOM 34 CB ALA B 7 18.733 6.138 3.029 0.019 +ATOM 35 CA ALA B 8 14.963 4.991 4.909 0.035 +ATOM 36 CB ALA B 8 14.704 4.934 5.571 0.085 +ATOM 37 CA ALA B 9 13.324 7.379 2.507 0.054 +ATOM 38 CB ALA B 9 13.777 7.981 2.402 0.007 +ATOM 39 CA ALA B 10 12.146 6.942 -1.076 0.000 +ATOM 40 CB ALA B 10 11.564 6.645 -0.715 0.176 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3968.70 ENERGY -2.38361E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.144 0.291 0.563 0.073 +ATOM 3 CA ALA A 2 3.863 -3.776 0.000 0.004 +ATOM 4 CB ALA A 2 3.744 -4.458 0.296 0.040 +ATOM 5 CA ALA A 3 2.492 -4.153 -3.526 0.002 +ATOM 6 CB ALA A 3 2.233 -3.656 -3.932 0.006 +ATOM 7 CA ALA A 4 5.960 -4.318 -4.973 0.006 +ATOM 8 CB ALA A 4 6.342 -3.750 -5.322 0.032 +ATOM 9 CA ALA A 5 7.026 -6.169 -1.882 0.035 +ATOM 10 CB ALA A 5 7.106 -5.564 -1.505 0.004 +ATOM 11 CA ALA A 6 4.150 -8.615 -2.350 0.025 +ATOM 12 CB ALA A 6 3.418 -8.419 -2.314 0.037 +ATOM 13 CA ALA A 7 4.690 -9.119 -6.054 0.013 +ATOM 14 CB ALA A 7 4.316 -8.816 -6.641 0.020 +ATOM 15 CA ALA A 8 8.431 -9.092 -5.529 0.034 +ATOM 16 CB ALA A 8 8.943 -8.557 -5.575 0.032 +ATOM 17 CA ALA A 9 8.248 -11.917 -2.984 0.036 +ATOM 18 CB ALA A 9 7.711 -11.558 -2.669 0.014 +ATOM 19 CA ALA A 10 8.395 -14.662 -5.649 0.011 +ATOM 20 CB ALA A 10 8.337 -14.459 -6.319 0.108 +TER +ATOM 21 CA ALA B 1 13.541 -12.768 -5.528 0.027 +ATOM 22 CB ALA B 1 13.004 -12.350 -5.644 0.053 +ATOM 23 CA ALA B 2 14.684 -9.545 -3.917 0.006 +ATOM 24 CB ALA B 2 15.386 -9.337 -3.689 0.014 +ATOM 25 CA ALA B 3 13.479 -5.970 -3.752 0.011 +ATOM 26 CB ALA B 3 12.785 -5.756 -3.826 0.020 +ATOM 27 CA ALA B 4 15.460 -3.094 -2.325 0.028 +ATOM 28 CB ALA B 4 16.173 -3.309 -2.304 0.190 +ATOM 29 CA ALA B 5 14.635 0.568 -1.988 0.055 +ATOM 30 CB ALA B 5 13.899 0.443 -1.952 0.038 +ATOM 31 CA ALA B 6 17.502 1.254 0.418 0.005 +ATOM 32 CB ALA B 6 18.141 0.798 0.682 0.101 +ATOM 33 CA ALA B 7 17.255 4.924 -0.553 0.005 +ATOM 34 CB ALA B 7 16.904 4.840 -1.248 0.064 +ATOM 35 CA ALA B 8 13.671 5.062 0.558 0.051 +ATOM 36 CB ALA B 8 13.340 5.397 1.175 0.166 +ATOM 37 CA ALA B 9 12.798 7.328 -2.369 0.048 +ATOM 38 CB ALA B 9 13.300 7.869 -2.214 0.119 +ATOM 39 CA ALA B 10 10.898 7.473 -5.685 0.000 +ATOM 40 CB ALA B 10 10.485 7.041 -6.106 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3978.70 ENERGY -2.68464E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.002 0.556 0.447 0.029 +ATOM 3 CA ALA A 2 4.141 -3.787 0.000 0.012 +ATOM 4 CB ALA A 2 4.141 -4.305 0.538 0.028 +ATOM 5 CA ALA A 3 2.247 -3.954 -3.251 0.030 +ATOM 6 CB ALA A 3 1.464 -3.879 -3.324 0.022 +ATOM 7 CA ALA A 4 5.370 -3.267 -5.225 0.022 +ATOM 8 CB ALA A 4 5.347 -2.542 -5.110 0.024 +ATOM 9 CA ALA A 5 6.889 -5.896 -2.988 0.036 +ATOM 10 CB ALA A 5 7.006 -5.877 -2.259 0.023 +ATOM 11 CA ALA A 6 3.991 -8.117 -3.715 0.010 +ATOM 12 CB ALA A 6 3.228 -8.078 -3.600 0.010 +ATOM 13 CA ALA A 7 4.144 -7.008 -7.301 0.008 +ATOM 14 CB ALA A 7 4.120 -6.317 -7.526 0.027 +ATOM 15 CA ALA A 8 7.849 -7.835 -7.299 0.007 +ATOM 16 CB ALA A 8 8.536 -7.709 -7.282 0.016 +ATOM 17 CA ALA A 9 7.062 -11.223 -5.731 0.021 +ATOM 18 CB ALA A 9 6.418 -11.624 -5.624 0.010 +ATOM 19 CA ALA A 10 7.947 -12.995 -8.935 0.013 +ATOM 20 CB ALA A 10 7.797 -12.327 -9.245 0.016 +TER +ATOM 21 CA ALA B 1 12.831 -12.120 -7.028 0.026 +ATOM 22 CB ALA B 1 12.046 -11.929 -6.999 0.115 +ATOM 23 CA ALA B 2 14.248 -9.200 -5.045 0.013 +ATOM 24 CB ALA B 2 14.955 -9.027 -5.114 0.027 +ATOM 25 CA ALA B 3 13.020 -5.625 -4.732 0.046 +ATOM 26 CB ALA B 3 12.602 -5.103 -4.379 0.022 +ATOM 27 CA ALA B 4 15.409 -3.898 -2.362 0.022 +ATOM 28 CB ALA B 4 16.138 -3.700 -2.530 0.050 +ATOM 29 CA ALA B 5 13.699 -0.621 -1.458 0.025 +ATOM 30 CB ALA B 5 13.022 -0.584 -1.205 0.096 +ATOM 31 CA ALA B 6 15.614 0.175 1.725 0.087 +ATOM 32 CB ALA B 6 16.173 -0.299 1.792 0.064 +ATOM 33 CA ALA B 7 15.932 3.701 0.383 0.072 +ATOM 34 CB ALA B 7 16.625 3.725 -0.017 0.032 +ATOM 35 CA ALA B 8 12.272 4.471 -0.285 0.004 +ATOM 36 CB ALA B 8 11.745 3.943 -0.238 0.026 +ATOM 37 CA ALA B 9 12.314 8.178 0.650 0.037 +ATOM 38 CB ALA B 9 12.862 8.383 1.083 0.072 +ATOM 39 CA ALA B 10 10.818 10.496 -2.005 0.000 +ATOM 40 CB ALA B 10 10.220 10.072 -2.123 0.193 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3988.04 ENERGY -2.54645E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.066 +ATOM 2 CB ALA A 1 4.227 0.151 0.623 0.047 +ATOM 3 CA ALA A 2 3.977 -3.795 0.000 0.029 +ATOM 4 CB ALA A 2 3.771 -4.513 0.175 0.043 +ATOM 5 CA ALA A 3 1.788 -3.876 -3.156 0.002 +ATOM 6 CB ALA A 3 1.012 -3.827 -3.180 0.010 +ATOM 7 CA ALA A 4 4.651 -2.669 -5.312 0.018 +ATOM 8 CB ALA A 4 5.071 -2.103 -5.085 0.022 +ATOM 9 CA ALA A 5 6.628 -5.803 -4.399 0.010 +ATOM 10 CB ALA A 5 6.808 -6.058 -3.699 0.023 +ATOM 11 CA ALA A 6 3.719 -7.956 -5.610 0.015 +ATOM 12 CB ALA A 6 3.082 -7.638 -5.327 0.010 +ATOM 13 CA ALA A 7 3.983 -6.417 -9.055 0.011 +ATOM 14 CB ALA A 7 3.860 -5.678 -9.220 0.020 +ATOM 15 CA ALA A 8 7.725 -7.289 -9.211 0.021 +ATOM 16 CB ALA A 8 8.259 -6.845 -8.812 0.045 +ATOM 17 CA ALA A 9 7.030 -11.000 -8.617 0.011 +ATOM 18 CB ALA A 9 6.385 -10.737 -8.557 0.055 +ATOM 19 CA ALA A 10 7.920 -12.138 -12.196 0.065 +ATOM 20 CB ALA A 10 8.244 -12.070 -12.819 0.032 +TER +ATOM 21 CA ALA B 1 12.464 -11.641 -10.385 0.009 +ATOM 22 CB ALA B 1 11.712 -11.857 -10.164 0.008 +ATOM 23 CA ALA B 2 14.159 -10.325 -7.237 0.017 +ATOM 24 CB ALA B 2 14.921 -10.264 -7.296 0.067 +ATOM 25 CA ALA B 3 12.790 -7.125 -5.758 0.026 +ATOM 26 CB ALA B 3 12.322 -6.730 -5.426 0.058 +ATOM 27 CA ALA B 4 14.542 -5.224 -2.899 0.008 +ATOM 28 CB ALA B 4 15.298 -5.338 -2.891 0.132 +ATOM 29 CA ALA B 5 13.345 -1.733 -2.024 0.016 +ATOM 30 CB ALA B 5 12.721 -1.897 -2.351 0.078 +ATOM 31 CA ALA B 6 12.936 -0.259 1.411 0.068 +ATOM 32 CB ALA B 6 13.293 -0.812 1.763 0.142 +ATOM 33 CA ALA B 7 15.032 2.795 0.424 0.010 +ATOM 34 CB ALA B 7 15.582 3.302 0.305 0.024 +ATOM 35 CA ALA B 8 12.292 4.687 -1.312 0.008 +ATOM 36 CB ALA B 8 11.697 4.381 -1.676 0.128 +ATOM 37 CA ALA B 9 11.597 6.762 1.820 0.018 +ATOM 38 CB ALA B 9 11.960 6.459 2.361 0.025 +ATOM 39 CA ALA B 10 11.648 10.308 3.195 0.000 +ATOM 40 CB ALA B 10 11.082 10.626 2.870 0.113 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 3997.80 ENERGY -2.89304E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.046 +ATOM 2 CB ALA A 1 4.236 0.073 0.618 0.017 +ATOM 3 CA ALA A 2 3.846 -3.753 0.000 0.017 +ATOM 4 CB ALA A 2 3.478 -4.283 0.456 0.080 +ATOM 5 CA ALA A 3 1.248 -3.674 -2.826 0.014 +ATOM 6 CB ALA A 3 1.023 -2.988 -2.691 0.012 +ATOM 7 CA ALA A 4 3.943 -2.688 -5.244 0.003 +ATOM 8 CB ALA A 4 4.072 -1.945 -5.144 0.000 +ATOM 9 CA ALA A 5 6.059 -5.527 -4.018 0.005 +ATOM 10 CB ALA A 5 6.171 -5.643 -3.271 0.068 +ATOM 11 CA ALA A 6 3.304 -7.874 -5.082 0.014 +ATOM 12 CB ALA A 6 2.698 -8.120 -4.854 0.001 +ATOM 13 CA ALA A 7 3.925 -6.609 -8.603 0.035 +ATOM 14 CB ALA A 7 3.557 -6.023 -8.828 0.026 +ATOM 15 CA ALA A 8 7.635 -7.362 -8.298 0.036 +ATOM 16 CB ALA A 8 7.951 -7.061 -7.638 0.063 +ATOM 17 CA ALA A 9 6.785 -11.051 -8.230 0.002 +ATOM 18 CB ALA A 9 6.063 -11.284 -8.252 0.005 +ATOM 19 CA ALA A 10 6.846 -11.137 -12.029 0.031 +ATOM 20 CB ALA A 10 6.940 -10.445 -12.033 0.010 +TER +ATOM 21 CA ALA B 1 12.602 -11.658 -10.390 0.052 +ATOM 22 CB ALA B 1 12.206 -11.052 -10.526 0.113 +ATOM 23 CA ALA B 2 12.797 -11.246 -6.544 0.021 +ATOM 24 CB ALA B 2 13.098 -11.747 -6.067 0.114 +ATOM 25 CA ALA B 3 12.864 -7.592 -5.523 0.039 +ATOM 26 CB ALA B 3 12.914 -6.911 -5.793 0.019 +ATOM 27 CA ALA B 4 11.622 -6.077 -2.260 0.049 +ATOM 28 CB ALA B 4 11.532 -6.141 -1.486 0.122 +ATOM 29 CA ALA B 5 12.442 -2.388 -1.935 0.011 +ATOM 30 CB ALA B 5 12.713 -2.195 -2.613 0.085 +ATOM 31 CA ALA B 6 10.759 0.529 -0.148 0.043 +ATOM 32 CB ALA B 6 10.181 0.597 0.321 0.226 +ATOM 33 CA ALA B 7 13.587 3.009 -0.341 0.011 +ATOM 34 CB ALA B 7 14.207 2.846 -0.672 0.024 +ATOM 35 CA ALA B 8 11.242 6.008 -0.789 0.022 +ATOM 36 CB ALA B 8 10.917 6.344 -1.411 0.055 +ATOM 37 CA ALA B 9 10.522 5.990 2.922 0.029 +ATOM 38 CB ALA B 9 11.091 5.501 3.085 0.013 +ATOM 39 CA ALA B 10 12.105 9.287 3.910 0.000 +ATOM 40 CB ALA B 10 11.548 9.513 3.445 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4007.80 ENERGY -1.46677E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 3.709 0.451 0.577 0.094 +ATOM 3 CA ALA A 2 3.647 -3.835 0.000 0.023 +ATOM 4 CB ALA A 2 3.493 -3.994 0.670 0.064 +ATOM 5 CA ALA A 3 1.434 -3.856 -3.042 0.009 +ATOM 6 CB ALA A 3 0.852 -3.491 -2.980 0.056 +ATOM 7 CA ALA A 4 4.596 -3.579 -5.134 0.030 +ATOM 8 CB ALA A 4 5.292 -3.322 -5.187 0.047 +ATOM 9 CA ALA A 5 6.357 -6.203 -3.028 0.008 +ATOM 10 CB ALA A 5 6.350 -6.187 -2.283 0.084 +ATOM 11 CA ALA A 6 3.767 -8.896 -3.865 0.005 +ATOM 12 CB ALA A 6 3.528 -8.460 -3.321 0.006 +ATOM 13 CA ALA A 7 3.860 -7.724 -7.532 0.022 +ATOM 14 CB ALA A 7 3.356 -7.284 -7.860 0.040 +ATOM 15 CA ALA A 8 7.661 -7.843 -7.428 0.008 +ATOM 16 CB ALA A 8 8.111 -7.253 -7.110 0.152 +ATOM 17 CA ALA A 9 7.364 -11.553 -6.626 0.004 +ATOM 18 CB ALA A 9 7.089 -12.124 -6.251 0.004 +ATOM 19 CA ALA A 10 6.799 -12.268 -10.268 0.026 +ATOM 20 CB ALA A 10 7.007 -11.844 -10.757 0.030 +TER +ATOM 21 CA ALA B 1 13.831 -12.635 -8.002 0.007 +ATOM 22 CB ALA B 1 13.832 -12.136 -8.552 0.020 +ATOM 23 CA ALA B 2 11.248 -11.939 -5.292 0.050 +ATOM 24 CB ALA B 2 10.703 -11.921 -4.680 0.020 +ATOM 25 CA ALA B 3 12.223 -8.334 -4.471 0.016 +ATOM 26 CB ALA B 3 12.329 -7.682 -4.873 0.059 +ATOM 27 CA ALA B 4 9.969 -6.732 -1.917 0.041 +ATOM 28 CB ALA B 4 9.783 -7.154 -1.377 0.018 +ATOM 29 CA ALA B 5 12.009 -3.536 -1.965 0.038 +ATOM 30 CB ALA B 5 12.442 -4.080 -2.133 0.036 +ATOM 31 CA ALA B 6 10.919 0.046 -2.744 0.010 +ATOM 32 CB ALA B 6 10.402 0.612 -2.603 0.026 +ATOM 33 CA ALA B 7 12.874 3.224 -1.860 0.016 +ATOM 34 CB ALA B 7 13.338 3.524 -2.319 0.005 +ATOM 35 CA ALA B 8 9.757 5.195 -1.257 0.048 +ATOM 36 CB ALA B 8 9.069 5.515 -1.243 0.175 +ATOM 37 CA ALA B 9 10.816 5.505 2.404 0.035 +ATOM 38 CB ALA B 9 11.475 5.273 2.599 0.014 +ATOM 39 CA ALA B 10 12.845 8.644 3.114 0.000 +ATOM 40 CB ALA B 10 12.725 9.309 2.853 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4017.31 ENERGY -2.28568E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.329 0.395 0.289 0.176 +ATOM 3 CA ALA A 2 4.055 -3.806 0.000 0.026 +ATOM 4 CB ALA A 2 3.831 -4.369 0.542 0.003 +ATOM 5 CA ALA A 3 2.387 -3.971 -3.408 0.030 +ATOM 6 CB ALA A 3 1.818 -3.477 -3.330 0.028 +ATOM 7 CA ALA A 4 5.806 -3.251 -4.985 0.020 +ATOM 8 CB ALA A 4 5.882 -2.565 -4.901 0.060 +ATOM 9 CA ALA A 5 7.116 -6.107 -2.997 0.042 +ATOM 10 CB ALA A 5 7.037 -6.205 -2.287 0.021 +ATOM 11 CA ALA A 6 4.596 -8.395 -4.592 0.019 +ATOM 12 CB ALA A 6 3.850 -8.443 -4.502 0.056 +ATOM 13 CA ALA A 7 5.036 -6.570 -7.892 0.004 +ATOM 14 CB ALA A 7 5.017 -5.876 -7.983 0.089 +ATOM 15 CA ALA A 8 8.765 -7.276 -7.722 0.001 +ATOM 16 CB ALA A 8 8.830 -6.960 -6.999 0.006 +ATOM 17 CA ALA A 9 7.780 -10.833 -6.773 0.017 +ATOM 18 CB ALA A 9 7.439 -10.731 -6.098 0.147 +ATOM 19 CA ALA A 10 7.779 -12.097 -10.323 0.033 +ATOM 20 CB ALA A 10 7.754 -11.722 -10.944 0.016 +TER +ATOM 21 CA ALA B 1 13.816 -13.732 -8.749 0.036 +ATOM 22 CB ALA B 1 13.953 -14.219 -9.246 0.009 +ATOM 23 CA ALA B 2 13.275 -11.785 -5.539 0.008 +ATOM 24 CB ALA B 2 13.505 -11.858 -4.920 0.010 +ATOM 25 CA ALA B 3 13.425 -8.139 -4.619 0.038 +ATOM 26 CB ALA B 3 12.836 -8.103 -5.090 0.016 +ATOM 27 CA ALA B 4 13.273 -6.559 -1.212 0.050 +ATOM 28 CB ALA B 4 13.703 -6.785 -0.607 0.123 +ATOM 29 CA ALA B 5 14.560 -3.045 -1.970 0.008 +ATOM 30 CB ALA B 5 15.210 -3.074 -2.294 0.089 +ATOM 31 CA ALA B 6 11.841 -0.495 -2.552 0.023 +ATOM 32 CB ALA B 6 11.256 -0.315 -2.133 0.027 +ATOM 33 CA ALA B 7 12.796 3.233 -2.344 0.064 +ATOM 34 CB ALA B 7 12.629 3.748 -2.800 0.047 +ATOM 35 CA ALA B 8 10.064 3.761 0.303 0.036 +ATOM 36 CB ALA B 8 9.311 3.695 0.274 0.045 +ATOM 37 CA ALA B 9 12.693 4.366 2.951 0.023 +ATOM 38 CB ALA B 9 13.365 4.005 3.041 0.056 +ATOM 39 CA ALA B 10 14.392 7.500 4.076 0.000 +ATOM 40 CB ALA B 10 14.206 8.245 3.978 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4025.26 ENERGY -1.48853E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.353 0.322 0.302 0.045 +ATOM 3 CA ALA A 2 3.732 -3.821 0.000 0.009 +ATOM 4 CB ALA A 2 3.430 -3.791 0.674 0.091 +ATOM 5 CA ALA A 3 2.375 -4.179 -3.486 0.035 +ATOM 6 CB ALA A 3 1.878 -3.940 -4.063 0.006 +ATOM 7 CA ALA A 4 5.856 -3.777 -4.894 0.001 +ATOM 8 CB ALA A 4 5.837 -3.163 -4.364 0.074 +ATOM 9 CA ALA A 5 7.093 -6.535 -2.518 0.071 +ATOM 10 CB ALA A 5 7.453 -6.396 -1.968 0.023 +ATOM 11 CA ALA A 6 4.359 -8.902 -3.656 0.025 +ATOM 12 CB ALA A 6 3.820 -8.364 -3.573 0.034 +ATOM 13 CA ALA A 7 5.575 -8.554 -7.277 0.014 +ATOM 14 CB ALA A 7 5.456 -7.966 -7.694 0.090 +ATOM 15 CA ALA A 8 9.176 -8.929 -6.070 0.020 +ATOM 16 CB ALA A 8 9.552 -8.561 -5.528 0.046 +ATOM 17 CA ALA A 9 8.115 -12.088 -4.098 0.003 +ATOM 18 CB ALA A 9 7.803 -11.791 -3.551 0.014 +ATOM 19 CA ALA A 10 8.301 -14.227 -7.244 0.012 +ATOM 20 CB ALA A 10 8.298 -13.923 -7.983 0.075 +TER +ATOM 21 CA ALA B 1 14.115 -15.169 -5.624 0.016 +ATOM 22 CB ALA B 1 14.008 -14.495 -5.945 0.017 +ATOM 23 CA ALA B 2 14.156 -12.863 -2.589 0.002 +ATOM 24 CB ALA B 2 14.309 -13.368 -2.097 0.015 +ATOM 25 CA ALA B 3 14.814 -9.245 -3.283 0.027 +ATOM 26 CB ALA B 3 14.572 -8.509 -3.506 0.103 +ATOM 27 CA ALA B 4 15.305 -6.856 -0.331 0.003 +ATOM 28 CB ALA B 4 15.957 -6.812 0.150 0.091 +ATOM 29 CA ALA B 5 15.361 -3.793 -2.640 0.033 +ATOM 30 CB ALA B 5 14.914 -3.817 -3.247 0.009 +ATOM 31 CA ALA B 6 12.401 -1.389 -2.376 0.020 +ATOM 32 CB ALA B 6 12.590 -0.915 -1.811 0.086 +ATOM 33 CA ALA B 7 11.611 2.008 -3.891 0.012 +ATOM 34 CB ALA B 7 11.439 2.579 -4.269 0.095 +ATOM 35 CA ALA B 8 10.270 3.491 -0.612 0.048 +ATOM 36 CB ALA B 8 9.590 3.246 -0.370 0.019 +ATOM 37 CA ALA B 9 13.760 3.416 0.780 0.009 +ATOM 38 CB ALA B 9 14.392 3.070 0.572 0.009 +ATOM 39 CA ALA B 10 14.176 7.088 1.912 0.000 +ATOM 40 CB ALA B 10 14.001 7.813 1.726 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4030.49 ENERGY -1.79895E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.053 0.484 0.469 0.072 +ATOM 3 CA ALA A 2 4.111 -3.764 0.000 0.023 +ATOM 4 CB ALA A 2 4.202 -4.525 0.189 0.008 +ATOM 5 CA ALA A 3 2.515 -3.698 -3.450 0.004 +ATOM 6 CB ALA A 3 1.963 -3.320 -3.457 0.012 +ATOM 7 CA ALA A 4 5.845 -3.099 -5.129 0.013 +ATOM 8 CB ALA A 4 6.188 -2.452 -5.389 0.026 +ATOM 9 CA ALA A 5 7.350 -5.504 -2.587 0.010 +ATOM 10 CB ALA A 5 7.251 -5.575 -1.865 0.017 +ATOM 11 CA ALA A 6 5.236 -8.257 -4.112 0.018 +ATOM 12 CB ALA A 6 4.818 -8.737 -3.876 0.111 +ATOM 13 CA ALA A 7 6.282 -6.849 -7.527 0.038 +ATOM 14 CB ALA A 7 5.847 -6.263 -7.516 0.023 +ATOM 15 CA ALA A 8 9.827 -8.159 -7.033 0.024 +ATOM 16 CB ALA A 8 10.504 -7.903 -6.827 0.030 +ATOM 17 CA ALA A 9 8.537 -11.262 -5.234 0.008 +ATOM 18 CB ALA A 9 7.887 -11.317 -5.020 0.047 +ATOM 19 CA ALA A 10 8.376 -13.249 -8.435 0.040 +ATOM 20 CB ALA A 10 8.139 -13.036 -9.076 0.002 +TER +ATOM 21 CA ALA B 1 14.059 -14.027 -7.019 0.006 +ATOM 22 CB ALA B 1 14.493 -14.080 -7.609 0.047 +ATOM 23 CA ALA B 2 14.449 -12.116 -3.746 0.017 +ATOM 24 CB ALA B 2 14.825 -12.246 -3.129 0.015 +ATOM 25 CA ALA B 3 15.450 -8.418 -3.892 0.013 +ATOM 26 CB ALA B 3 15.035 -8.639 -4.497 0.028 +ATOM 27 CA ALA B 4 15.967 -6.254 -0.809 0.005 +ATOM 28 CB ALA B 4 16.596 -6.520 -0.567 0.068 +ATOM 29 CA ALA B 5 15.299 -3.124 -2.838 0.027 +ATOM 30 CB ALA B 5 14.712 -3.507 -2.919 0.074 +ATOM 31 CA ALA B 6 12.943 -0.518 -1.336 0.014 +ATOM 32 CB ALA B 6 12.740 -0.155 -0.678 0.091 +ATOM 33 CA ALA B 7 12.065 2.790 -2.762 0.006 +ATOM 34 CB ALA B 7 11.924 2.889 -3.541 0.105 +ATOM 35 CA ALA B 8 10.561 3.571 0.664 0.008 +ATOM 36 CB ALA B 8 10.379 2.979 0.962 0.072 +ATOM 37 CA ALA B 9 14.078 3.546 2.258 0.072 +ATOM 38 CB ALA B 9 14.434 3.132 1.716 0.074 +ATOM 39 CA ALA B 10 15.330 6.379 4.474 0.000 +ATOM 40 CB ALA B 10 14.823 6.790 4.120 0.007 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4039.43 ENERGY -1.63042E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.038 +ATOM 2 CB ALA A 1 4.183 0.586 0.216 0.112 +ATOM 3 CA ALA A 2 4.069 -3.824 0.000 0.015 +ATOM 4 CB ALA A 2 3.869 -4.241 0.539 0.069 +ATOM 5 CA ALA A 3 2.971 -4.038 -3.658 0.020 +ATOM 6 CB ALA A 3 2.722 -3.807 -4.380 0.061 +ATOM 7 CA ALA A 4 6.168 -2.096 -4.543 0.016 +ATOM 8 CB ALA A 4 5.984 -1.337 -4.384 0.019 +ATOM 9 CA ALA A 5 8.319 -4.700 -2.800 0.020 +ATOM 10 CB ALA A 5 8.306 -5.064 -2.143 0.045 +ATOM 11 CA ALA A 6 5.928 -7.374 -4.054 0.017 +ATOM 12 CB ALA A 6 5.288 -7.542 -3.767 0.028 +ATOM 13 CA ALA A 7 6.661 -6.506 -7.674 0.029 +ATOM 14 CB ALA A 7 6.568 -5.829 -8.001 0.011 +ATOM 15 CA ALA A 8 10.291 -7.096 -7.055 0.003 +ATOM 16 CB ALA A 8 10.120 -6.738 -6.427 0.048 +ATOM 17 CA ALA A 9 9.421 -10.725 -6.086 0.011 +ATOM 18 CB ALA A 9 9.249 -10.715 -5.347 0.003 +ATOM 19 CA ALA A 10 8.193 -11.459 -9.572 0.033 +ATOM 20 CB ALA A 10 7.549 -11.628 -9.672 0.034 +TER +ATOM 21 CA ALA B 1 15.188 -13.290 -8.399 0.008 +ATOM 22 CB ALA B 1 15.838 -13.344 -8.767 0.025 +ATOM 23 CA ALA B 2 14.554 -11.655 -5.002 0.025 +ATOM 24 CB ALA B 2 14.858 -12.333 -4.892 0.030 +ATOM 25 CA ALA B 3 15.123 -7.919 -4.633 0.017 +ATOM 26 CB ALA B 3 14.648 -7.940 -5.270 0.100 +ATOM 27 CA ALA B 4 15.970 -5.759 -1.625 0.034 +ATOM 28 CB ALA B 4 16.451 -5.651 -1.123 0.013 +ATOM 29 CA ALA B 5 15.065 -2.294 -2.832 0.010 +ATOM 30 CB ALA B 5 14.601 -2.260 -3.448 0.073 +ATOM 31 CA ALA B 6 13.777 -0.353 0.177 0.031 +ATOM 32 CB ALA B 6 14.300 -0.261 0.767 0.068 +ATOM 33 CA ALA B 7 12.221 2.788 -1.220 0.013 +ATOM 34 CB ALA B 7 11.502 3.117 -1.425 0.093 +ATOM 35 CA ALA B 8 11.373 3.820 2.359 0.012 +ATOM 36 CB ALA B 8 10.715 3.356 2.290 0.059 +ATOM 37 CA ALA B 9 14.861 3.737 3.978 0.033 +ATOM 38 CB ALA B 9 15.460 3.656 3.594 0.058 +ATOM 39 CA ALA B 10 15.291 4.917 7.543 0.000 +ATOM 40 CB ALA B 10 15.118 5.178 8.262 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4049.43 ENERGY -2.41519E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.375 -0.188 0.487 0.029 +ATOM 3 CA ALA A 2 3.765 -3.829 0.000 0.018 +ATOM 4 CB ALA A 2 3.341 -4.204 0.357 0.030 +ATOM 5 CA ALA A 3 2.740 -3.972 -3.653 0.011 +ATOM 6 CB ALA A 3 2.190 -3.828 -4.113 0.065 +ATOM 7 CA ALA A 4 6.248 -2.615 -4.470 0.045 +ATOM 8 CB ALA A 4 6.501 -1.928 -4.702 0.032 +ATOM 9 CA ALA A 5 7.615 -5.460 -2.419 0.025 +ATOM 10 CB ALA A 5 7.274 -5.554 -1.701 0.046 +ATOM 11 CA ALA A 6 5.567 -7.773 -4.491 0.004 +ATOM 12 CB ALA A 6 4.893 -7.672 -4.209 0.017 +ATOM 13 CA ALA A 7 6.329 -5.687 -7.560 0.004 +ATOM 14 CB ALA A 7 6.028 -5.050 -7.651 0.011 +ATOM 15 CA ALA A 8 10.034 -6.028 -7.055 0.037 +ATOM 16 CB ALA A 8 10.533 -5.717 -6.601 0.026 +ATOM 17 CA ALA A 9 9.540 -9.742 -6.536 0.022 +ATOM 18 CB ALA A 9 9.188 -10.008 -5.922 0.023 +ATOM 19 CA ALA A 10 7.428 -10.222 -9.573 0.042 +ATOM 20 CB ALA A 10 6.761 -10.055 -9.280 0.042 +TER +ATOM 21 CA ALA B 1 14.081 -11.149 -10.274 0.017 +ATOM 22 CB ALA B 1 14.605 -11.059 -10.732 0.011 +ATOM 23 CA ALA B 2 14.914 -11.477 -6.578 0.010 +ATOM 24 CB ALA B 2 15.258 -12.080 -6.354 0.030 +ATOM 25 CA ALA B 3 15.140 -7.734 -6.315 0.019 +ATOM 26 CB ALA B 3 14.852 -7.773 -6.983 0.110 +ATOM 27 CA ALA B 4 14.084 -6.401 -2.874 0.013 +ATOM 28 CB ALA B 4 14.268 -6.298 -2.176 0.090 +ATOM 29 CA ALA B 5 13.670 -2.779 -1.941 0.018 +ATOM 30 CB ALA B 5 13.196 -2.652 -2.518 0.014 +ATOM 31 CA ALA B 6 13.196 -0.493 1.035 0.034 +ATOM 32 CB ALA B 6 13.790 -0.763 1.475 0.011 +ATOM 33 CA ALA B 7 12.751 3.253 1.725 0.036 +ATOM 34 CB ALA B 7 12.200 3.658 1.737 0.036 +ATOM 35 CA ALA B 8 11.761 2.585 5.380 0.081 +ATOM 36 CB ALA B 8 11.489 1.925 5.523 0.102 +ATOM 37 CA ALA B 9 15.197 2.690 6.959 0.031 +ATOM 38 CB ALA B 9 15.388 3.017 6.371 0.072 +ATOM 39 CA ALA B 10 14.043 2.391 10.571 0.000 +ATOM 40 CB ALA B 10 13.324 2.257 10.416 0.038 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4059.43 ENERGY -2.42965E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 3.971 0.311 0.620 0.045 +ATOM 3 CA ALA A 2 4.139 -3.768 0.000 0.008 +ATOM 4 CB ALA A 2 3.643 -3.790 0.521 0.013 +ATOM 5 CA ALA A 3 2.948 -4.090 -3.614 0.001 +ATOM 6 CB ALA A 3 2.242 -3.866 -3.694 0.094 +ATOM 7 CA ALA A 4 6.496 -3.591 -4.942 0.012 +ATOM 8 CB ALA A 4 6.852 -3.045 -5.061 0.016 +ATOM 9 CA ALA A 5 7.682 -6.143 -2.435 0.016 +ATOM 10 CB ALA A 5 8.069 -5.940 -1.816 0.011 +ATOM 11 CA ALA A 6 5.191 -8.599 -3.804 0.018 +ATOM 12 CB ALA A 6 4.459 -8.782 -4.046 0.053 +ATOM 13 CA ALA A 7 6.249 -7.627 -7.318 0.001 +ATOM 14 CB ALA A 7 6.051 -6.978 -7.634 0.022 +ATOM 15 CA ALA A 8 9.901 -7.834 -6.376 0.003 +ATOM 16 CB ALA A 8 10.315 -7.340 -5.921 0.062 +ATOM 17 CA ALA A 9 9.334 -11.133 -4.598 0.012 +ATOM 18 CB ALA A 9 8.759 -11.261 -4.089 0.063 +ATOM 19 CA ALA A 10 7.871 -12.889 -7.570 0.050 +ATOM 20 CB ALA A 10 7.302 -12.422 -7.721 0.031 +TER +ATOM 21 CA ALA B 1 14.560 -12.532 -10.021 0.020 +ATOM 22 CB ALA B 1 14.704 -12.234 -10.739 0.004 +ATOM 23 CA ALA B 2 14.598 -11.936 -6.278 0.038 +ATOM 24 CB ALA B 2 14.834 -12.297 -5.712 0.067 +ATOM 25 CA ALA B 3 14.290 -8.192 -5.751 0.008 +ATOM 26 CB ALA B 3 13.861 -8.193 -6.422 0.027 +ATOM 27 CA ALA B 4 13.808 -6.485 -2.354 0.001 +ATOM 28 CB ALA B 4 13.823 -6.299 -1.685 0.021 +ATOM 29 CA ALA B 5 13.388 -2.753 -2.333 0.004 +ATOM 30 CB ALA B 5 13.071 -2.442 -2.893 0.003 +ATOM 31 CA ALA B 6 12.818 -0.885 0.926 0.005 +ATOM 32 CB ALA B 6 12.997 -1.063 1.618 0.030 +ATOM 33 CA ALA B 7 12.705 2.859 1.226 0.037 +ATOM 34 CB ALA B 7 12.254 2.892 0.591 0.075 +ATOM 35 CA ALA B 8 13.621 2.788 4.955 0.055 +ATOM 36 CB ALA B 8 13.564 2.189 5.373 0.042 +ATOM 37 CA ALA B 9 15.365 4.596 7.782 0.043 +ATOM 38 CB ALA B 9 14.888 5.115 7.478 0.173 +ATOM 39 CA ALA B 10 13.646 2.474 10.386 0.000 +ATOM 40 CB ALA B 10 13.023 2.099 10.336 0.109 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4069.43 ENERGY -2.87843E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.200 0.487 0.212 0.050 +ATOM 3 CA ALA A 2 3.875 -3.732 0.000 0.024 +ATOM 4 CB ALA A 2 3.457 -4.141 0.382 0.054 +ATOM 5 CA ALA A 3 2.332 -3.794 -3.404 0.030 +ATOM 6 CB ALA A 3 1.722 -3.580 -3.718 0.010 +ATOM 7 CA ALA A 4 5.754 -3.519 -5.093 0.041 +ATOM 8 CB ALA A 4 6.250 -3.029 -4.954 0.006 +ATOM 9 CA ALA A 5 7.288 -6.142 -2.799 0.025 +ATOM 10 CB ALA A 5 7.881 -5.921 -2.362 0.020 +ATOM 11 CA ALA A 6 4.346 -8.360 -3.419 0.031 +ATOM 12 CB ALA A 6 3.663 -8.181 -3.263 0.036 +ATOM 13 CA ALA A 7 4.707 -7.646 -7.151 0.011 +ATOM 14 CB ALA A 7 4.494 -7.009 -7.397 0.048 +ATOM 15 CA ALA A 8 8.451 -8.255 -6.754 0.024 +ATOM 16 CB ALA A 8 8.932 -7.838 -6.399 0.020 +ATOM 17 CA ALA A 9 7.631 -11.497 -4.900 0.017 +ATOM 18 CB ALA A 9 7.282 -11.236 -4.324 0.060 +ATOM 19 CA ALA A 10 7.622 -13.585 -8.134 0.023 +ATOM 20 CB ALA A 10 7.109 -13.574 -8.619 0.005 +TER +ATOM 21 CA ALA B 1 14.060 -12.342 -10.429 0.011 +ATOM 22 CB ALA B 1 13.974 -11.835 -10.867 0.073 +ATOM 23 CA ALA B 2 14.065 -10.955 -6.867 0.026 +ATOM 24 CB ALA B 2 14.484 -11.428 -6.545 0.029 +ATOM 25 CA ALA B 3 13.541 -7.200 -6.414 0.000 +ATOM 26 CB ALA B 3 13.046 -6.656 -6.637 0.090 +ATOM 27 CA ALA B 4 13.502 -6.234 -2.734 0.025 +ATOM 28 CB ALA B 4 14.127 -6.426 -2.395 0.032 +ATOM 29 CA ALA B 5 12.810 -2.504 -2.360 0.029 +ATOM 30 CB ALA B 5 12.079 -2.393 -2.368 0.002 +ATOM 31 CA ALA B 6 13.445 -0.669 0.947 0.074 +ATOM 32 CB ALA B 6 14.016 -1.025 1.242 0.078 +ATOM 33 CA ALA B 7 12.933 2.799 2.492 0.052 +ATOM 34 CB ALA B 7 12.528 2.804 1.836 0.099 +ATOM 35 CA ALA B 8 13.054 2.254 6.211 0.031 +ATOM 36 CB ALA B 8 13.731 2.058 6.553 0.126 +ATOM 37 CA ALA B 9 12.728 3.547 9.783 0.022 +ATOM 38 CB ALA B 9 12.004 3.622 9.576 0.086 +ATOM 39 CA ALA B 10 14.805 0.896 11.576 0.000 +ATOM 40 CB ALA B 10 14.601 0.434 12.205 0.160 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4079.43 ENERGY -2.82929E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 4.437 0.310 0.244 0.080 +ATOM 3 CA ALA A 2 3.794 -3.793 0.000 0.004 +ATOM 4 CB ALA A 2 3.847 -4.347 0.518 0.031 +ATOM 5 CA ALA A 3 1.460 -3.866 -2.959 0.003 +ATOM 6 CB ALA A 3 0.821 -3.501 -3.047 0.081 +ATOM 7 CA ALA A 4 4.347 -3.026 -5.280 0.013 +ATOM 8 CB ALA A 4 4.709 -2.339 -5.378 0.035 +ATOM 9 CA ALA A 5 6.457 -5.734 -3.635 0.007 +ATOM 10 CB ALA A 5 6.653 -5.769 -2.980 0.067 +ATOM 11 CA ALA A 6 3.544 -8.145 -3.971 0.020 +ATOM 12 CB ALA A 6 2.865 -8.045 -3.700 0.012 +ATOM 13 CA ALA A 7 3.232 -7.184 -7.616 0.011 +ATOM 14 CB ALA A 7 2.987 -6.510 -7.812 0.102 +ATOM 15 CA ALA A 8 7.042 -7.252 -8.013 0.008 +ATOM 16 CB ALA A 8 7.408 -6.777 -7.696 0.079 +ATOM 17 CA ALA A 9 7.106 -10.976 -7.201 0.024 +ATOM 18 CB ALA A 9 6.566 -11.341 -6.854 0.057 +ATOM 19 CA ALA A 10 6.287 -11.745 -10.810 0.001 +ATOM 20 CB ALA A 10 6.260 -11.298 -11.434 0.046 +TER +ATOM 21 CA ALA B 1 13.850 -9.795 -12.847 0.007 +ATOM 22 CB ALA B 1 13.678 -9.413 -13.465 0.018 +ATOM 23 CA ALA B 2 13.003 -9.236 -9.159 0.035 +ATOM 24 CB ALA B 2 13.392 -9.802 -9.096 0.132 +ATOM 25 CA ALA B 3 13.221 -5.961 -7.246 0.018 +ATOM 26 CB ALA B 3 12.703 -5.435 -7.265 0.039 +ATOM 27 CA ALA B 4 13.541 -4.537 -3.731 0.011 +ATOM 28 CB ALA B 4 14.195 -4.768 -3.471 0.008 +ATOM 29 CA ALA B 5 12.792 -1.497 -1.582 0.004 +ATOM 30 CB ALA B 5 12.320 -0.923 -1.390 0.026 +ATOM 31 CA ALA B 6 12.966 -1.199 2.230 0.035 +ATOM 32 CB ALA B 6 13.659 -1.074 2.425 0.032 +ATOM 33 CA ALA B 7 10.976 0.500 5.063 0.035 +ATOM 34 CB ALA B 7 10.295 0.742 5.070 0.057 +ATOM 35 CA ALA B 8 12.848 -0.432 8.204 0.068 +ATOM 36 CB ALA B 8 13.681 -0.560 8.276 0.020 +ATOM 37 CA ALA B 9 11.806 -0.996 11.822 0.004 +ATOM 38 CB ALA B 9 11.157 -0.937 12.030 0.075 +ATOM 39 CA ALA B 10 15.257 -2.026 12.944 0.000 +ATOM 40 CB ALA B 10 15.384 -2.646 13.343 0.290 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4089.29 ENERGY -2.04753E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.281 0.423 0.415 0.032 +ATOM 3 CA ALA A 2 3.969 -3.813 0.000 0.033 +ATOM 4 CB ALA A 2 4.056 -4.287 0.544 0.027 +ATOM 5 CA ALA A 3 1.024 -4.130 -2.279 0.015 +ATOM 6 CB ALA A 3 0.419 -3.718 -2.160 0.011 +ATOM 7 CA ALA A 4 2.984 -2.538 -5.019 0.008 +ATOM 8 CB ALA A 4 3.134 -1.774 -5.087 0.090 +ATOM 9 CA ALA A 5 5.765 -5.002 -4.290 0.014 +ATOM 10 CB ALA A 5 6.118 -4.988 -3.660 0.012 +ATOM 11 CA ALA A 6 3.345 -7.841 -4.993 0.001 +ATOM 12 CB ALA A 6 2.680 -7.957 -4.666 0.008 +ATOM 13 CA ALA A 7 2.329 -6.127 -8.241 0.014 +ATOM 14 CB ALA A 7 1.787 -5.634 -8.045 0.030 +ATOM 15 CA ALA A 8 6.036 -5.779 -9.250 0.018 +ATOM 16 CB ALA A 8 6.591 -5.326 -9.086 0.018 +ATOM 17 CA ALA A 9 6.504 -9.532 -8.979 0.010 +ATOM 18 CB ALA A 9 6.129 -10.153 -8.757 0.030 +ATOM 19 CA ALA A 10 6.860 -9.855 -12.822 0.014 +ATOM 20 CB ALA A 10 6.736 -9.106 -12.838 0.034 +TER +ATOM 21 CA ALA B 1 12.295 -7.207 -12.791 0.044 +ATOM 22 CB ALA B 1 12.205 -6.567 -13.173 0.108 +ATOM 23 CA ALA B 2 12.870 -5.875 -9.266 0.018 +ATOM 24 CB ALA B 2 13.126 -6.262 -8.748 0.030 +ATOM 25 CA ALA B 3 13.345 -2.583 -7.432 0.053 +ATOM 26 CB ALA B 3 13.062 -1.877 -7.528 0.031 +ATOM 27 CA ALA B 4 12.597 -3.738 -3.857 0.005 +ATOM 28 CB ALA B 4 12.892 -4.376 -3.577 0.013 +ATOM 29 CA ALA B 5 12.100 -1.398 -0.961 0.031 +ATOM 30 CB ALA B 5 11.569 -0.983 -1.168 0.026 +ATOM 31 CA ALA B 6 12.596 -2.766 2.633 0.004 +ATOM 32 CB ALA B 6 13.276 -2.546 2.386 0.009 +ATOM 33 CA ALA B 7 10.460 -3.151 5.763 0.010 +ATOM 34 CB ALA B 7 9.721 -3.358 5.991 0.217 +ATOM 35 CA ALA B 8 12.504 -4.167 8.780 0.035 +ATOM 36 CB ALA B 8 13.010 -3.770 9.094 0.084 +ATOM 37 CA ALA B 9 12.126 -5.084 12.458 0.096 +ATOM 38 CB ALA B 9 11.460 -5.541 12.538 0.257 +ATOM 39 CA ALA B 10 15.269 -4.341 14.474 0.000 +ATOM 40 CB ALA B 10 15.414 -3.887 13.830 0.213 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4096.68 ENERGY -1.71213E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.155 0.593 0.319 0.027 +ATOM 3 CA ALA A 2 4.033 -3.788 0.000 0.004 +ATOM 4 CB ALA A 2 3.948 -4.275 0.591 0.034 +ATOM 5 CA ALA A 3 0.780 -3.990 -1.998 0.003 +ATOM 6 CB ALA A 3 0.150 -3.622 -1.883 0.043 +ATOM 7 CA ALA A 4 2.476 -2.139 -4.902 0.006 +ATOM 8 CB ALA A 4 2.707 -1.479 -5.001 0.050 +ATOM 9 CA ALA A 5 5.554 -4.245 -4.537 0.007 +ATOM 10 CB ALA A 5 6.028 -4.249 -3.920 0.025 +ATOM 11 CA ALA A 6 3.378 -7.357 -5.001 0.009 +ATOM 12 CB ALA A 6 2.794 -7.562 -4.616 0.043 +ATOM 13 CA ALA A 7 1.898 -5.910 -8.176 0.009 +ATOM 14 CB ALA A 7 1.523 -5.284 -8.250 0.052 +ATOM 15 CA ALA A 8 5.303 -4.939 -9.473 0.008 +ATOM 16 CB ALA A 8 5.796 -4.540 -9.095 0.010 +ATOM 17 CA ALA A 9 6.336 -8.633 -9.034 0.035 +ATOM 18 CB ALA A 9 5.816 -8.642 -8.524 0.002 +ATOM 19 CA ALA A 10 6.721 -9.182 -12.813 0.013 +ATOM 20 CB ALA A 10 6.919 -9.017 -13.497 0.022 +TER +ATOM 21 CA ALA B 1 11.583 -6.131 -12.147 0.025 +ATOM 22 CB ALA B 1 11.170 -5.643 -12.536 0.001 +ATOM 23 CA ALA B 2 11.903 -4.854 -8.599 0.022 +ATOM 24 CB ALA B 2 12.200 -5.150 -8.065 0.012 +ATOM 25 CA ALA B 3 12.640 -1.375 -7.412 0.016 +ATOM 26 CB ALA B 3 12.470 -0.796 -7.859 0.032 +ATOM 27 CA ALA B 4 11.795 -2.282 -3.802 0.058 +ATOM 28 CB ALA B 4 11.884 -3.039 -3.823 0.081 +ATOM 29 CA ALA B 5 11.706 -1.603 -0.033 0.071 +ATOM 30 CB ALA B 5 11.033 -1.296 0.193 0.035 +ATOM 31 CA ALA B 6 12.794 -3.264 3.309 0.120 +ATOM 32 CB ALA B 6 13.379 -3.072 3.698 0.045 +ATOM 33 CA ALA B 7 10.651 -5.148 5.901 0.011 +ATOM 34 CB ALA B 7 10.545 -5.856 5.487 0.506 +ATOM 35 CA ALA B 8 12.493 -5.057 9.291 0.041 +ATOM 36 CB ALA B 8 13.022 -4.413 9.416 0.036 +ATOM 37 CA ALA B 9 12.148 -6.403 12.780 0.007 +ATOM 38 CB ALA B 9 11.527 -6.484 12.344 0.148 +ATOM 39 CA ALA B 10 14.915 -4.123 14.123 0.000 +ATOM 40 CB ALA B 10 14.830 -3.604 13.566 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4106.68 ENERGY -1.86158E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.410 0.276 0.341 0.016 +ATOM 3 CA ALA A 2 3.964 -3.795 0.000 0.002 +ATOM 4 CB ALA A 2 3.938 -4.261 0.583 0.020 +ATOM 5 CA ALA A 3 0.667 -3.867 -1.964 0.009 +ATOM 6 CB ALA A 3 0.153 -3.446 -1.849 0.004 +ATOM 7 CA ALA A 4 2.496 -2.152 -4.845 0.004 +ATOM 8 CB ALA A 4 2.466 -1.494 -4.704 0.045 +ATOM 9 CA ALA A 5 5.540 -4.364 -4.148 0.002 +ATOM 10 CB ALA A 5 5.962 -4.221 -3.580 0.012 +ATOM 11 CA ALA A 6 3.164 -7.341 -3.941 0.002 +ATOM 12 CB ALA A 6 2.985 -7.733 -3.371 0.023 +ATOM 13 CA ALA A 7 1.563 -6.371 -7.239 0.006 +ATOM 14 CB ALA A 7 1.109 -5.826 -7.352 0.022 +ATOM 15 CA ALA A 8 4.976 -5.422 -8.562 0.006 +ATOM 16 CB ALA A 8 5.382 -4.820 -8.353 0.026 +ATOM 17 CA ALA A 9 6.319 -8.825 -7.543 0.011 +ATOM 18 CB ALA A 9 5.898 -9.277 -7.098 0.012 +ATOM 19 CA ALA A 10 6.641 -9.941 -11.124 0.012 +ATOM 20 CB ALA A 10 6.303 -9.400 -11.546 0.040 +TER +ATOM 21 CA ALA B 1 11.263 -5.681 -11.481 0.021 +ATOM 22 CB ALA B 1 10.973 -5.267 -12.071 0.028 +ATOM 23 CA ALA B 2 11.178 -4.955 -7.729 0.021 +ATOM 24 CB ALA B 2 11.718 -5.520 -7.568 0.020 +ATOM 25 CA ALA B 3 10.286 -1.814 -5.708 0.020 +ATOM 26 CB ALA B 3 9.535 -1.581 -5.638 0.163 +ATOM 27 CA ALA B 4 11.157 -3.434 -2.408 0.033 +ATOM 28 CB ALA B 4 11.597 -3.987 -2.696 0.016 +ATOM 29 CA ALA B 5 11.583 -1.252 0.573 0.006 +ATOM 30 CB ALA B 5 10.842 -1.166 0.345 0.035 +ATOM 31 CA ALA B 6 12.931 -2.682 3.798 0.008 +ATOM 32 CB ALA B 6 13.396 -2.498 4.451 0.027 +ATOM 33 CA ALA B 7 10.966 -5.148 5.885 0.077 +ATOM 34 CB ALA B 7 11.370 -5.765 5.770 0.086 +ATOM 35 CA ALA B 8 12.332 -4.469 9.428 0.030 +ATOM 36 CB ALA B 8 12.657 -4.001 8.958 0.148 +ATOM 37 CA ALA B 9 12.220 -4.642 13.270 0.025 +ATOM 38 CB ALA B 9 12.344 -5.261 12.825 0.108 +ATOM 39 CA ALA B 10 14.665 -3.752 16.140 0.000 +ATOM 40 CB ALA B 10 14.940 -3.112 16.246 0.064 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4116.68 ENERGY -2.44999E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.260 0.320 0.556 0.045 +ATOM 3 CA ALA A 2 3.916 -3.819 0.000 0.021 +ATOM 4 CB ALA A 2 3.861 -4.281 0.556 0.039 +ATOM 5 CA ALA A 3 0.689 -4.029 -2.016 0.023 +ATOM 6 CB ALA A 3 0.133 -3.552 -1.966 0.023 +ATOM 7 CA ALA A 4 2.555 -2.984 -5.219 0.015 +ATOM 8 CB ALA A 4 2.885 -2.417 -5.473 0.009 +ATOM 9 CA ALA A 5 5.672 -4.867 -4.208 0.007 +ATOM 10 CB ALA A 5 6.002 -4.746 -3.518 0.035 +ATOM 11 CA ALA A 6 3.788 -8.166 -4.442 0.010 +ATOM 12 CB ALA A 6 3.280 -8.160 -3.884 0.048 +ATOM 13 CA ALA A 7 2.137 -6.871 -7.666 0.009 +ATOM 14 CB ALA A 7 1.702 -6.253 -7.630 0.065 +ATOM 15 CA ALA A 8 5.534 -6.027 -9.090 0.011 +ATOM 16 CB ALA A 8 6.068 -5.515 -8.883 0.046 +ATOM 17 CA ALA A 9 7.139 -9.173 -7.699 0.034 +ATOM 18 CB ALA A 9 6.809 -9.665 -7.271 0.058 +ATOM 19 CA ALA A 10 6.805 -10.885 -11.090 0.033 +ATOM 20 CB ALA A 10 6.444 -10.659 -11.729 0.027 +TER +ATOM 21 CA ALA B 1 10.366 -5.687 -12.143 0.019 +ATOM 22 CB ALA B 1 9.706 -5.327 -12.356 0.039 +ATOM 23 CA ALA B 2 11.382 -5.705 -8.432 0.007 +ATOM 24 CB ALA B 2 12.025 -5.954 -8.124 0.037 +ATOM 25 CA ALA B 3 9.850 -3.209 -5.996 0.030 +ATOM 26 CB ALA B 3 9.183 -3.003 -5.754 0.007 +ATOM 27 CA ALA B 4 11.589 -4.253 -2.713 0.004 +ATOM 28 CB ALA B 4 12.174 -4.573 -3.023 0.207 +ATOM 29 CA ALA B 5 10.566 -2.477 0.447 0.009 +ATOM 30 CB ALA B 5 9.827 -2.317 0.380 0.061 +ATOM 31 CA ALA B 6 12.661 -2.865 3.540 0.012 +ATOM 32 CB ALA B 6 13.203 -2.485 3.792 0.012 +ATOM 33 CA ALA B 7 12.178 -3.848 7.088 0.013 +ATOM 34 CB ALA B 7 11.927 -4.393 7.432 0.067 +ATOM 35 CA ALA B 8 15.177 -4.592 9.448 0.008 +ATOM 36 CB ALA B 8 15.639 -3.938 9.234 0.148 +ATOM 37 CA ALA B 9 12.517 -4.928 12.072 0.009 +ATOM 38 CB ALA B 9 11.916 -5.309 11.974 0.017 +ATOM 39 CA ALA B 10 14.155 -5.125 15.496 0.000 +ATOM 40 CB ALA B 10 13.633 -5.425 15.951 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4126.68 ENERGY -2.80031E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.242 0.196 0.650 0.033 +ATOM 3 CA ALA A 2 3.646 -3.780 0.000 0.011 +ATOM 4 CB ALA A 2 3.725 -4.202 0.559 0.028 +ATOM 5 CA ALA A 3 0.511 -3.619 -2.167 0.006 +ATOM 6 CB ALA A 3 -0.030 -3.405 -1.712 0.006 +ATOM 7 CA ALA A 4 2.464 -1.650 -4.765 0.009 +ATOM 8 CB ALA A 4 2.650 -0.946 -4.745 0.047 +ATOM 9 CA ALA A 5 5.543 -3.767 -4.146 0.004 +ATOM 10 CB ALA A 5 5.978 -3.845 -3.558 0.018 +ATOM 11 CA ALA A 6 3.340 -6.938 -4.186 0.040 +ATOM 12 CB ALA A 6 2.939 -7.199 -3.668 0.018 +ATOM 13 CA ALA A 7 2.293 -6.040 -7.738 0.021 +ATOM 14 CB ALA A 7 1.822 -5.518 -7.932 0.005 +ATOM 15 CA ALA A 8 5.833 -5.072 -8.489 0.015 +ATOM 16 CB ALA A 8 6.379 -4.783 -8.128 0.010 +ATOM 17 CA ALA A 9 7.132 -8.262 -6.861 0.003 +ATOM 18 CB ALA A 9 6.796 -8.384 -6.181 0.016 +ATOM 19 CA ALA A 10 7.259 -10.109 -10.195 0.043 +ATOM 20 CB ALA A 10 6.924 -10.216 -10.851 0.005 +TER +ATOM 21 CA ALA B 1 10.043 -4.853 -11.837 0.005 +ATOM 22 CB ALA B 1 9.545 -4.360 -12.176 0.024 +ATOM 23 CA ALA B 2 11.364 -5.506 -8.314 0.002 +ATOM 24 CB ALA B 2 12.018 -5.712 -8.519 0.039 +ATOM 25 CA ALA B 3 10.382 -2.912 -5.787 0.079 +ATOM 26 CB ALA B 3 9.866 -2.513 -5.368 0.159 +ATOM 27 CA ALA B 4 11.025 -3.250 -2.048 0.048 +ATOM 28 CB ALA B 4 11.698 -3.454 -1.999 0.012 +ATOM 29 CA ALA B 5 10.146 -1.765 1.410 0.033 +ATOM 30 CB ALA B 5 9.608 -1.631 1.902 0.038 +ATOM 31 CA ALA B 6 12.797 -3.795 3.260 0.021 +ATOM 32 CB ALA B 6 13.508 -3.744 3.457 0.178 +ATOM 33 CA ALA B 7 12.198 -3.047 6.997 0.036 +ATOM 34 CB ALA B 7 11.407 -2.725 6.915 0.090 +ATOM 35 CA ALA B 8 13.586 -4.483 10.204 0.033 +ATOM 36 CB ALA B 8 14.066 -4.786 9.725 0.120 +ATOM 37 CA ALA B 9 13.058 -3.143 13.693 0.057 +ATOM 38 CB ALA B 9 12.434 -2.919 14.026 0.079 +ATOM 39 CA ALA B 10 14.644 -5.842 15.872 0.000 +ATOM 40 CB ALA B 10 14.675 -5.860 16.633 0.125 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4136.68 ENERGY -2.27125E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 3.924 0.574 0.522 0.017 +ATOM 3 CA ALA A 2 4.014 -3.766 0.000 0.007 +ATOM 4 CB ALA A 2 4.000 -4.222 0.558 0.011 +ATOM 5 CA ALA A 3 0.989 -4.165 -2.263 0.016 +ATOM 6 CB ALA A 3 0.343 -3.720 -2.261 0.012 +ATOM 7 CA ALA A 4 2.846 -2.526 -5.171 0.013 +ATOM 8 CB ALA A 4 3.281 -1.889 -5.285 0.029 +ATOM 9 CA ALA A 5 6.095 -4.080 -4.038 0.013 +ATOM 10 CB ALA A 5 6.321 -4.077 -3.324 0.007 +ATOM 11 CA ALA A 6 4.578 -7.452 -4.550 0.006 +ATOM 12 CB ALA A 6 3.972 -7.645 -4.205 0.027 +ATOM 13 CA ALA A 7 3.286 -6.367 -7.980 0.006 +ATOM 14 CB ALA A 7 2.834 -5.785 -8.059 0.042 +ATOM 15 CA ALA A 8 6.785 -5.398 -8.997 0.009 +ATOM 16 CB ALA A 8 6.993 -4.749 -8.987 0.065 +ATOM 17 CA ALA A 9 8.230 -8.728 -7.916 0.010 +ATOM 18 CB ALA A 9 7.987 -9.143 -7.291 0.038 +ATOM 19 CA ALA A 10 7.018 -10.503 -11.047 0.015 +ATOM 20 CB ALA A 10 6.272 -10.395 -10.973 0.076 +TER +ATOM 21 CA ALA B 1 10.886 -5.550 -12.624 0.054 +ATOM 22 CB ALA B 1 10.312 -5.177 -12.413 0.010 +ATOM 23 CA ALA B 2 12.230 -5.751 -9.093 0.008 +ATOM 24 CB ALA B 2 12.742 -5.993 -8.633 0.016 +ATOM 25 CA ALA B 3 11.806 -3.061 -6.402 0.037 +ATOM 26 CB ALA B 3 11.101 -2.725 -6.252 0.050 +ATOM 27 CA ALA B 4 12.160 -4.685 -2.956 0.013 +ATOM 28 CB ALA B 4 12.565 -5.279 -3.313 0.145 +ATOM 29 CA ALA B 5 12.490 -2.901 0.407 0.058 +ATOM 30 CB ALA B 5 12.148 -2.197 0.392 0.037 +ATOM 31 CA ALA B 6 12.245 -3.990 4.041 0.007 +ATOM 32 CB ALA B 6 11.871 -4.386 4.474 0.039 +ATOM 33 CA ALA B 7 12.573 -2.314 7.446 0.053 +ATOM 34 CB ALA B 7 12.185 -1.710 7.288 0.050 +ATOM 35 CA ALA B 8 13.001 -3.879 10.965 0.014 +ATOM 36 CB ALA B 8 13.589 -4.300 10.877 0.063 +ATOM 37 CA ALA B 9 14.585 -3.367 14.421 0.011 +ATOM 38 CB ALA B 9 14.034 -3.560 14.858 0.145 +ATOM 39 CA ALA B 10 16.662 -6.535 14.449 0.000 +ATOM 40 CB ALA B 10 16.258 -6.995 13.917 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4146.68 ENERGY -1.63141E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.234 0.462 0.434 0.018 +ATOM 3 CA ALA A 2 4.064 -3.760 0.000 0.003 +ATOM 4 CB ALA A 2 4.205 -4.242 0.550 0.015 +ATOM 5 CA ALA A 3 1.602 -3.810 -2.869 0.011 +ATOM 6 CB ALA A 3 1.070 -3.341 -2.859 0.004 +ATOM 7 CA ALA A 4 4.010 -1.581 -4.790 0.007 +ATOM 8 CB ALA A 4 4.052 -0.859 -4.528 0.039 +ATOM 9 CA ALA A 5 6.789 -3.893 -3.783 0.007 +ATOM 10 CB ALA A 5 6.922 -4.120 -3.100 0.011 +ATOM 11 CA ALA A 6 4.962 -6.786 -5.397 0.001 +ATOM 12 CB ALA A 6 4.482 -7.242 -5.287 0.074 +ATOM 13 CA ALA A 7 3.424 -4.472 -8.065 0.019 +ATOM 14 CB ALA A 7 3.005 -3.927 -7.939 0.006 +ATOM 15 CA ALA A 8 6.912 -3.131 -8.841 0.004 +ATOM 16 CB ALA A 8 7.593 -2.821 -8.685 0.032 +ATOM 17 CA ALA A 9 8.249 -6.681 -9.300 0.004 +ATOM 18 CB ALA A 9 7.961 -7.320 -9.068 0.061 +ATOM 19 CA ALA A 10 6.816 -6.938 -12.809 0.019 +ATOM 20 CB ALA A 10 6.486 -6.229 -12.614 0.025 +TER +ATOM 21 CA ALA B 1 11.456 -1.840 -12.082 0.039 +ATOM 22 CB ALA B 1 10.906 -1.287 -11.945 0.042 +ATOM 23 CA ALA B 2 12.358 -4.217 -9.149 0.035 +ATOM 24 CB ALA B 2 12.679 -4.797 -9.448 0.105 +ATOM 25 CA ALA B 3 13.368 -3.623 -5.582 0.010 +ATOM 26 CB ALA B 3 13.685 -3.041 -5.286 0.023 +ATOM 27 CA ALA B 4 12.729 -5.014 -2.115 0.010 +ATOM 28 CB ALA B 4 12.539 -5.694 -2.057 0.051 +ATOM 29 CA ALA B 5 13.447 -3.021 1.057 0.035 +ATOM 30 CB ALA B 5 13.044 -2.423 1.151 0.041 +ATOM 31 CA ALA B 6 12.943 -4.924 4.308 0.038 +ATOM 32 CB ALA B 6 13.326 -5.586 4.510 0.043 +ATOM 33 CA ALA B 7 13.353 -3.325 7.717 0.014 +ATOM 34 CB ALA B 7 12.765 -3.154 8.318 0.025 +ATOM 35 CA ALA B 8 12.636 -6.634 9.421 0.051 +ATOM 36 CB ALA B 8 13.298 -7.022 9.268 0.022 +ATOM 37 CA ALA B 9 14.591 -7.517 12.560 0.040 +ATOM 38 CB ALA B 9 13.918 -7.757 12.867 0.061 +ATOM 39 CA ALA B 10 18.275 -6.586 12.082 0.000 +ATOM 40 CB ALA B 10 18.600 -6.918 11.513 0.188 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4154.87 ENERGY -2.02555E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.421 0.051 0.475 0.011 +ATOM 3 CA ALA A 2 3.767 -3.801 0.000 0.046 +ATOM 4 CB ALA A 2 3.684 -4.399 0.560 0.032 +ATOM 5 CA ALA A 3 1.861 -3.659 -3.269 0.039 +ATOM 6 CB ALA A 3 1.189 -3.368 -3.154 0.062 +ATOM 7 CA ALA A 4 4.239 -1.049 -4.627 0.010 +ATOM 8 CB ALA A 4 4.187 -0.362 -4.435 0.040 +ATOM 9 CA ALA A 5 6.992 -3.580 -4.836 0.004 +ATOM 10 CB ALA A 5 7.355 -3.790 -4.314 0.001 +ATOM 11 CA ALA A 6 4.425 -6.051 -6.050 0.013 +ATOM 12 CB ALA A 6 3.788 -6.184 -5.627 0.002 +ATOM 13 CA ALA A 7 3.543 -3.736 -8.913 0.008 +ATOM 14 CB ALA A 7 2.982 -3.206 -8.929 0.065 +ATOM 15 CA ALA A 8 7.195 -2.882 -9.462 0.006 +ATOM 16 CB ALA A 8 7.657 -2.992 -8.912 0.089 +ATOM 17 CA ALA A 9 7.796 -6.610 -10.204 0.004 +ATOM 18 CB ALA A 9 7.877 -7.130 -9.810 0.007 +ATOM 19 CA ALA A 10 6.340 -6.359 -13.746 0.013 +ATOM 20 CB ALA A 10 5.661 -6.206 -14.035 0.010 +TER +ATOM 21 CA ALA B 1 12.749 -2.910 -11.730 0.034 +ATOM 22 CB ALA B 1 12.723 -2.314 -11.250 0.132 +ATOM 23 CA ALA B 2 12.580 -4.879 -8.513 0.006 +ATOM 24 CB ALA B 2 12.714 -5.587 -8.467 0.033 +ATOM 25 CA ALA B 3 13.632 -2.735 -5.572 0.003 +ATOM 26 CB ALA B 3 13.510 -1.992 -5.614 0.056 +ATOM 27 CA ALA B 4 13.494 -4.903 -2.430 0.015 +ATOM 28 CB ALA B 4 13.845 -5.472 -2.288 0.104 +ATOM 29 CA ALA B 5 13.613 -2.862 0.676 0.009 +ATOM 30 CB ALA B 5 12.973 -2.611 0.686 0.016 +ATOM 31 CA ALA B 6 13.544 -4.912 3.860 0.019 +ATOM 32 CB ALA B 6 13.955 -5.399 3.579 0.050 +ATOM 33 CA ALA B 7 13.412 -3.675 7.472 0.008 +ATOM 34 CB ALA B 7 13.158 -2.989 7.289 0.038 +ATOM 35 CA ALA B 8 12.639 -7.115 9.092 0.034 +ATOM 36 CB ALA B 8 12.714 -7.504 8.510 0.037 +ATOM 37 CA ALA B 9 15.419 -7.870 11.645 0.081 +ATOM 38 CB ALA B 9 15.882 -8.384 12.002 0.112 +ATOM 39 CA ALA B 10 17.316 -4.728 10.682 0.000 +ATOM 40 CB ALA B 10 17.010 -4.300 10.122 0.204 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4164.79 ENERGY -2.80135E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.054 +ATOM 2 CB ALA A 1 4.121 0.303 0.598 0.022 +ATOM 3 CA ALA A 2 3.790 -3.815 0.000 0.028 +ATOM 4 CB ALA A 2 4.056 -4.373 0.531 0.031 +ATOM 5 CA ALA A 3 1.307 -3.942 -2.847 0.001 +ATOM 6 CB ALA A 3 0.727 -3.727 -2.359 0.070 +ATOM 7 CA ALA A 4 3.941 -2.902 -5.350 0.012 +ATOM 8 CB ALA A 4 4.216 -2.281 -5.737 0.074 +ATOM 9 CA ALA A 5 6.412 -5.340 -3.777 0.003 +ATOM 10 CB ALA A 5 6.535 -5.021 -3.152 0.001 +ATOM 11 CA ALA A 6 4.036 -8.172 -4.618 0.011 +ATOM 12 CB ALA A 6 3.364 -8.282 -4.326 0.052 +ATOM 13 CA ALA A 7 3.388 -6.508 -7.988 0.038 +ATOM 14 CB ALA A 7 3.089 -5.856 -8.030 0.048 +ATOM 15 CA ALA A 8 6.995 -7.158 -8.927 0.015 +ATOM 16 CB ALA A 8 7.543 -6.842 -8.609 0.047 +ATOM 17 CA ALA A 9 6.784 -10.556 -7.260 0.003 +ATOM 18 CB ALA A 9 6.296 -10.896 -6.778 0.002 +ATOM 19 CA ALA A 10 5.443 -12.270 -10.465 0.019 +ATOM 20 CB ALA A 10 4.844 -12.260 -10.873 0.003 +TER +ATOM 21 CA ALA B 1 13.890 -9.117 -10.435 0.038 +ATOM 22 CB ALA B 1 14.510 -8.848 -10.744 0.054 +ATOM 23 CA ALA B 2 13.779 -8.461 -6.699 0.013 +ATOM 24 CB ALA B 2 14.394 -8.780 -6.420 0.043 +ATOM 25 CA ALA B 3 12.848 -5.287 -4.807 0.008 +ATOM 26 CB ALA B 3 12.150 -5.211 -4.996 0.064 +ATOM 27 CA ALA B 4 13.753 -4.636 -1.169 0.018 +ATOM 28 CB ALA B 4 14.349 -4.890 -0.829 0.011 +ATOM 29 CA ALA B 5 13.668 -1.968 1.513 0.038 +ATOM 30 CB ALA B 5 13.604 -1.226 1.656 0.006 +ATOM 31 CA ALA B 6 13.412 -2.691 5.245 0.015 +ATOM 32 CB ALA B 6 13.906 -3.127 5.455 0.095 +ATOM 33 CA ALA B 7 12.440 0.258 7.357 0.023 +ATOM 34 CB ALA B 7 12.124 0.756 6.984 0.123 +ATOM 35 CA ALA B 8 12.555 -1.930 10.393 0.052 +ATOM 36 CB ALA B 8 12.399 -2.462 9.900 0.132 +ATOM 37 CA ALA B 9 16.350 -1.614 10.179 0.125 +ATOM 38 CB ALA B 9 16.490 -2.132 9.637 0.159 +ATOM 39 CA ALA B 10 17.174 1.700 11.659 0.000 +ATOM 40 CB ALA B 10 17.008 2.344 11.537 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4174.79 ENERGY -3.00413E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.243 0.223 0.475 0.075 +ATOM 3 CA ALA A 2 4.038 -3.781 0.000 0.016 +ATOM 4 CB ALA A 2 4.059 -4.167 0.589 0.019 +ATOM 5 CA ALA A 3 1.657 -3.716 -2.938 0.015 +ATOM 6 CB ALA A 3 1.043 -3.376 -2.908 0.069 +ATOM 7 CA ALA A 4 4.576 -3.612 -5.353 0.013 +ATOM 8 CB ALA A 4 5.058 -3.132 -5.585 0.032 +ATOM 9 CA ALA A 5 6.415 -6.164 -3.226 0.011 +ATOM 10 CB ALA A 5 7.015 -6.266 -2.753 0.060 +ATOM 11 CA ALA A 6 3.281 -8.261 -3.140 0.002 +ATOM 12 CB ALA A 6 2.617 -8.008 -2.968 0.003 +ATOM 13 CA ALA A 7 3.197 -8.279 -6.930 0.017 +ATOM 14 CB ALA A 7 3.216 -7.930 -7.574 0.064 +ATOM 15 CA ALA A 8 6.982 -8.712 -6.862 0.028 +ATOM 16 CB ALA A 8 7.467 -8.304 -6.476 0.015 +ATOM 17 CA ALA A 9 6.698 -11.688 -4.484 0.008 +ATOM 18 CB ALA A 9 6.175 -11.634 -3.930 0.014 +ATOM 19 CA ALA A 10 5.076 -13.603 -7.297 0.016 +ATOM 20 CB ALA A 10 4.724 -13.045 -7.680 0.016 +TER +ATOM 21 CA ALA B 1 14.516 -11.131 -8.110 0.003 +ATOM 22 CB ALA B 1 14.881 -10.762 -8.657 0.042 +ATOM 23 CA ALA B 2 14.637 -9.713 -4.560 0.003 +ATOM 24 CB ALA B 2 15.095 -10.074 -4.100 0.022 +ATOM 25 CA ALA B 3 14.232 -5.981 -3.976 0.008 +ATOM 26 CB ALA B 3 13.849 -5.537 -4.362 0.032 +ATOM 27 CA ALA B 4 13.999 -5.024 -0.327 0.006 +ATOM 28 CB ALA B 4 14.697 -5.181 -0.070 0.007 +ATOM 29 CA ALA B 5 12.395 -1.855 0.944 0.057 +ATOM 30 CB ALA B 5 11.599 -1.822 0.978 0.093 +ATOM 31 CA ALA B 6 13.247 0.199 3.967 0.096 +ATOM 32 CB ALA B 6 13.973 0.081 3.707 0.065 +ATOM 33 CA ALA B 7 11.757 3.159 5.784 0.021 +ATOM 34 CB ALA B 7 11.119 3.382 5.896 0.063 +ATOM 35 CA ALA B 8 13.394 2.488 9.108 0.009 +ATOM 36 CB ALA B 8 13.669 1.841 9.394 0.119 +ATOM 37 CA ALA B 9 17.086 3.513 8.973 0.043 +ATOM 38 CB ALA B 9 17.010 4.062 8.484 0.263 +ATOM 39 CA ALA B 10 18.490 3.086 12.489 0.000 +ATOM 40 CB ALA B 10 18.359 3.678 12.919 0.209 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4181.87 ENERGY -2.38099E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.063 +ATOM 2 CB ALA A 1 4.419 -0.041 0.422 0.104 +ATOM 3 CA ALA A 2 3.914 -3.747 0.000 0.012 +ATOM 4 CB ALA A 2 3.645 -4.332 0.252 0.126 +ATOM 5 CA ALA A 3 2.270 -4.010 -3.430 0.031 +ATOM 6 CB ALA A 3 1.681 -3.694 -3.804 0.040 +ATOM 7 CA ALA A 4 5.626 -4.115 -5.177 0.017 +ATOM 8 CB ALA A 4 5.944 -3.465 -5.220 0.023 +ATOM 9 CA ALA A 5 6.631 -6.821 -2.798 0.033 +ATOM 10 CB ALA A 5 6.406 -6.630 -2.144 0.041 +ATOM 11 CA ALA A 6 3.525 -8.862 -3.563 0.044 +ATOM 12 CB ALA A 6 2.809 -8.821 -3.270 0.024 +ATOM 13 CA ALA A 7 3.879 -8.270 -7.256 0.006 +ATOM 14 CB ALA A 7 3.451 -7.650 -7.331 0.051 +ATOM 15 CA ALA A 8 7.568 -9.283 -7.025 0.013 +ATOM 16 CB ALA A 8 8.155 -8.897 -6.754 0.044 +ATOM 17 CA ALA A 9 6.679 -11.987 -4.466 0.011 +ATOM 18 CB ALA A 9 6.524 -11.674 -3.806 0.022 +ATOM 19 CA ALA A 10 5.191 -14.233 -7.161 0.010 +ATOM 20 CB ALA A 10 4.495 -14.239 -7.432 0.064 +TER +ATOM 21 CA ALA B 1 14.392 -11.371 -8.218 0.005 +ATOM 22 CB ALA B 1 14.408 -10.648 -8.470 0.019 +ATOM 23 CA ALA B 2 15.241 -10.766 -4.526 0.004 +ATOM 24 CB ALA B 2 15.920 -11.075 -4.128 0.035 +ATOM 25 CA ALA B 3 14.603 -7.032 -3.783 0.024 +ATOM 26 CB ALA B 3 14.331 -6.639 -4.352 0.082 +ATOM 27 CA ALA B 4 14.511 -5.185 -0.397 0.020 +ATOM 28 CB ALA B 4 15.180 -4.932 -0.153 0.013 +ATOM 29 CA ALA B 5 11.969 -2.425 0.496 0.007 +ATOM 30 CB ALA B 5 11.414 -2.906 0.253 0.011 +ATOM 31 CA ALA B 6 12.949 -0.137 3.380 0.005 +ATOM 32 CB ALA B 6 13.610 0.159 3.520 0.081 +ATOM 33 CA ALA B 7 11.925 3.101 5.106 0.036 +ATOM 34 CB ALA B 7 11.233 2.995 5.024 0.037 +ATOM 35 CA ALA B 8 14.702 2.822 7.634 0.008 +ATOM 36 CB ALA B 8 14.629 2.192 7.257 0.202 +ATOM 37 CA ALA B 9 16.988 4.544 10.126 0.027 +ATOM 38 CB ALA B 9 16.717 5.182 10.316 0.161 +ATOM 39 CA ALA B 10 20.068 3.418 12.031 0.000 +ATOM 40 CB ALA B 10 20.643 3.804 12.362 0.075 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4189.93 ENERGY -2.48119E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.085 0.489 0.463 0.022 +ATOM 3 CA ALA A 2 4.000 -3.816 0.000 0.011 +ATOM 4 CB ALA A 2 3.304 -4.196 -0.005 0.010 +ATOM 5 CA ALA A 3 2.808 -4.179 -3.588 0.025 +ATOM 6 CB ALA A 3 2.287 -4.085 -4.135 0.027 +ATOM 7 CA ALA A 4 6.318 -3.630 -4.741 0.008 +ATOM 8 CB ALA A 4 6.528 -2.944 -4.911 0.026 +ATOM 9 CA ALA A 5 7.409 -6.802 -2.949 0.021 +ATOM 10 CB ALA A 5 7.208 -6.653 -2.293 0.089 +ATOM 11 CA ALA A 6 4.244 -8.545 -4.173 0.010 +ATOM 12 CB ALA A 6 3.651 -8.397 -3.750 0.019 +ATOM 13 CA ALA A 7 5.030 -7.676 -7.785 0.026 +ATOM 14 CB ALA A 7 4.980 -7.029 -8.078 0.104 +ATOM 15 CA ALA A 8 8.538 -9.088 -7.233 0.006 +ATOM 16 CB ALA A 8 9.098 -8.785 -6.799 0.064 +ATOM 17 CA ALA A 9 6.951 -11.983 -5.416 0.012 +ATOM 18 CB ALA A 9 6.504 -12.210 -4.867 0.053 +ATOM 19 CA ALA A 10 5.746 -13.497 -8.680 0.001 +ATOM 20 CB ALA A 10 5.364 -13.142 -9.207 0.029 +TER +ATOM 21 CA ALA B 1 14.768 -11.341 -8.881 0.010 +ATOM 22 CB ALA B 1 14.846 -10.720 -9.310 0.034 +ATOM 23 CA ALA B 2 15.991 -10.146 -5.453 0.040 +ATOM 24 CB ALA B 2 16.787 -10.081 -5.523 0.057 +ATOM 25 CA ALA B 3 13.734 -7.501 -3.843 0.037 +ATOM 26 CB ALA B 3 12.991 -7.731 -3.655 0.005 +ATOM 27 CA ALA B 4 14.602 -5.411 -0.726 0.006 +ATOM 28 CB ALA B 4 15.278 -5.075 -0.799 0.074 +ATOM 29 CA ALA B 5 12.476 -2.289 -0.027 0.014 +ATOM 30 CB ALA B 5 11.756 -1.998 0.044 0.025 +ATOM 31 CA ALA B 6 14.087 -0.843 3.097 0.009 +ATOM 32 CB ALA B 6 14.764 -0.596 3.240 0.039 +ATOM 33 CA ALA B 7 13.243 1.455 6.065 0.007 +ATOM 34 CB ALA B 7 12.865 1.125 6.566 0.097 +ATOM 35 CA ALA B 8 16.406 2.641 7.744 0.008 +ATOM 36 CB ALA B 8 17.033 2.745 7.351 0.026 +ATOM 37 CA ALA B 9 16.467 3.599 11.411 0.099 +ATOM 38 CB ALA B 9 15.741 3.418 11.682 0.015 +ATOM 39 CA ALA B 10 20.323 3.572 11.215 0.000 +ATOM 40 CB ALA B 10 20.314 4.146 11.707 0.153 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4196.88 ENERGY -2.79164E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.258 0.481 0.215 0.045 +ATOM 3 CA ALA A 2 3.696 -3.809 0.000 0.016 +ATOM 4 CB ALA A 2 3.157 -4.062 0.374 0.110 +ATOM 5 CA ALA A 3 2.660 -3.842 -3.656 0.010 +ATOM 6 CB ALA A 3 2.223 -3.275 -3.826 0.008 +ATOM 7 CA ALA A 4 6.188 -3.107 -4.822 0.004 +ATOM 8 CB ALA A 4 6.385 -2.768 -4.176 0.064 +ATOM 9 CA ALA A 5 7.420 -6.189 -2.930 0.010 +ATOM 10 CB ALA A 5 7.719 -6.563 -2.349 0.060 +ATOM 11 CA ALA A 6 4.272 -7.999 -4.128 0.004 +ATOM 12 CB ALA A 6 3.721 -7.738 -4.524 0.031 +ATOM 13 CA ALA A 7 5.516 -7.339 -7.663 0.006 +ATOM 14 CB ALA A 7 5.646 -6.679 -7.968 0.061 +ATOM 15 CA ALA A 8 8.765 -9.049 -6.720 0.007 +ATOM 16 CB ALA A 8 8.851 -8.758 -6.015 0.073 +ATOM 17 CA ALA A 9 7.009 -12.239 -5.889 0.013 +ATOM 18 CB ALA A 9 6.672 -11.889 -5.329 0.007 +ATOM 19 CA ALA A 10 6.453 -12.835 -9.601 0.023 +ATOM 20 CB ALA A 10 6.429 -12.299 -10.085 0.070 +TER +ATOM 21 CA ALA B 1 15.013 -11.282 -9.285 0.009 +ATOM 22 CB ALA B 1 15.115 -10.882 -9.856 0.012 +ATOM 23 CA ALA B 2 15.372 -9.740 -5.828 0.009 +ATOM 24 CB ALA B 2 15.907 -9.385 -5.332 0.096 +ATOM 25 CA ALA B 3 12.911 -7.131 -4.476 0.011 +ATOM 26 CB ALA B 3 12.295 -7.068 -4.191 0.076 +ATOM 27 CA ALA B 4 14.416 -5.110 -1.621 0.013 +ATOM 28 CB ALA B 4 15.107 -4.717 -1.695 0.027 +ATOM 29 CA ALA B 5 12.476 -2.745 0.657 0.018 +ATOM 30 CB ALA B 5 11.787 -3.073 0.742 0.104 +ATOM 31 CA ALA B 6 14.810 -0.999 3.099 0.021 +ATOM 32 CB ALA B 6 15.218 -0.586 2.606 0.023 +ATOM 33 CA ALA B 7 13.793 0.656 6.320 0.031 +ATOM 34 CB ALA B 7 13.310 0.145 6.660 0.069 +ATOM 35 CA ALA B 8 16.519 2.339 8.385 0.068 +ATOM 36 CB ALA B 8 16.994 2.594 7.850 0.024 +ATOM 37 CA ALA B 9 16.923 3.920 11.825 0.017 +ATOM 38 CB ALA B 9 16.191 4.007 11.906 0.241 +ATOM 39 CA ALA B 10 20.256 4.938 13.315 0.000 +ATOM 40 CB ALA B 10 20.499 5.049 13.982 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4206.88 ENERGY -1.20652E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 3.689 0.449 0.607 0.027 +ATOM 3 CA ALA A 2 3.862 -3.794 0.000 0.009 +ATOM 4 CB ALA A 2 3.343 -4.276 0.390 0.053 +ATOM 5 CA ALA A 3 2.776 -4.302 -3.600 0.009 +ATOM 6 CB ALA A 3 2.393 -3.816 -3.916 0.085 +ATOM 7 CA ALA A 4 6.404 -4.696 -4.617 0.035 +ATOM 8 CB ALA A 4 7.164 -4.714 -4.638 0.087 +ATOM 9 CA ALA A 5 6.811 -6.967 -1.574 0.011 +ATOM 10 CB ALA A 5 6.834 -6.715 -0.831 0.058 +ATOM 11 CA ALA A 6 4.156 -9.244 -2.891 0.016 +ATOM 12 CB ALA A 6 3.506 -9.475 -2.655 0.044 +ATOM 13 CA ALA A 7 5.556 -8.848 -6.417 0.016 +ATOM 14 CB ALA A 7 5.125 -8.262 -6.586 0.011 +ATOM 15 CA ALA A 8 8.817 -10.455 -5.325 0.013 +ATOM 16 CB ALA A 8 9.530 -10.349 -5.239 0.064 +ATOM 17 CA ALA A 9 6.724 -13.439 -4.287 0.017 +ATOM 18 CB ALA A 9 6.098 -13.444 -3.812 0.013 +ATOM 19 CA ALA A 10 6.880 -14.727 -7.902 0.022 +ATOM 20 CB ALA A 10 7.074 -14.540 -8.652 0.045 +TER +ATOM 21 CA ALA B 1 14.297 -13.709 -7.597 0.034 +ATOM 22 CB ALA B 1 14.047 -13.633 -8.329 0.100 +ATOM 23 CA ALA B 2 14.472 -11.156 -4.792 0.036 +ATOM 24 CB ALA B 2 15.132 -11.301 -4.360 0.100 +ATOM 25 CA ALA B 3 13.942 -7.435 -4.151 0.017 +ATOM 26 CB ALA B 3 13.442 -7.263 -4.598 0.017 +ATOM 27 CA ALA B 4 14.597 -5.266 -1.076 0.064 +ATOM 28 CB ALA B 4 14.867 -4.507 -1.232 0.004 +ATOM 29 CA ALA B 5 12.997 -2.872 1.434 0.020 +ATOM 30 CB ALA B 5 12.788 -3.358 1.941 0.083 +ATOM 31 CA ALA B 6 15.194 -0.921 3.859 0.002 +ATOM 32 CB ALA B 6 15.978 -1.025 3.899 0.018 +ATOM 33 CA ALA B 7 14.791 2.172 6.154 0.016 +ATOM 34 CB ALA B 7 14.453 2.386 6.741 0.041 +ATOM 35 CA ALA B 8 17.435 4.067 8.254 0.010 +ATOM 36 CB ALA B 8 17.772 4.405 7.733 0.008 +ATOM 37 CA ALA B 9 16.661 7.074 10.412 0.013 +ATOM 38 CB ALA B 9 15.893 6.966 10.397 0.026 +ATOM 39 CA ALA B 10 20.279 6.515 11.646 0.000 +ATOM 40 CB ALA B 10 19.833 6.924 12.141 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4214.91 ENERGY -2.15619E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.000 +ATOM 2 CB ALA A 1 4.250 0.198 0.604 0.045 +ATOM 3 CA ALA A 2 3.710 -3.826 0.000 0.023 +ATOM 4 CB ALA A 2 3.357 -4.133 0.488 0.002 +ATOM 5 CA ALA A 3 2.977 -3.965 -3.697 0.007 +ATOM 6 CB ALA A 3 2.451 -3.424 -3.835 0.029 +ATOM 7 CA ALA A 4 6.725 -3.703 -4.303 0.055 +ATOM 8 CB ALA A 4 6.929 -3.044 -4.253 0.004 +ATOM 9 CA ALA A 5 7.244 -6.963 -2.434 0.063 +ATOM 10 CB ALA A 5 7.291 -7.074 -1.693 0.074 +ATOM 11 CA ALA A 6 3.911 -8.269 -3.733 0.013 +ATOM 12 CB ALA A 6 3.235 -7.991 -3.512 0.033 +ATOM 13 CA ALA A 7 5.143 -7.222 -7.169 0.014 +ATOM 14 CB ALA A 7 5.133 -6.570 -7.503 0.007 +ATOM 15 CA ALA A 8 8.427 -8.890 -6.512 0.030 +ATOM 16 CB ALA A 8 8.748 -8.810 -5.884 0.029 +ATOM 17 CA ALA A 9 6.783 -12.251 -5.982 0.001 +ATOM 18 CB ALA A 9 6.486 -12.367 -5.195 0.058 +ATOM 19 CA ALA A 10 6.339 -12.641 -9.771 0.011 +ATOM 20 CB ALA A 10 6.385 -12.384 -10.477 0.046 +TER +ATOM 21 CA ALA B 1 12.833 -10.924 -9.088 0.026 +ATOM 22 CB ALA B 1 12.601 -10.223 -9.358 0.124 +ATOM 23 CA ALA B 2 13.294 -10.194 -5.323 0.015 +ATOM 24 CB ALA B 2 13.863 -10.697 -5.433 0.023 +ATOM 25 CA ALA B 3 13.792 -6.576 -4.423 0.007 +ATOM 26 CB ALA B 3 13.086 -6.468 -4.631 0.020 +ATOM 27 CA ALA B 4 15.538 -4.832 -1.494 0.023 +ATOM 28 CB ALA B 4 16.304 -5.055 -1.569 0.090 +ATOM 29 CA ALA B 5 13.598 -2.279 0.584 0.026 +ATOM 30 CB ALA B 5 13.090 -2.714 0.842 0.072 +ATOM 31 CA ALA B 6 15.098 -0.697 3.665 0.000 +ATOM 32 CB ALA B 6 15.517 -0.075 3.603 0.048 +ATOM 33 CA ALA B 7 13.821 1.136 6.730 0.015 +ATOM 34 CB ALA B 7 13.165 0.644 6.875 0.017 +ATOM 35 CA ALA B 8 15.856 2.312 9.796 0.007 +ATOM 36 CB ALA B 8 16.455 2.678 9.424 0.017 +ATOM 37 CA ALA B 9 16.142 4.331 13.039 0.033 +ATOM 38 CB ALA B 9 15.607 4.195 13.520 0.069 +ATOM 39 CA ALA B 10 19.947 4.348 13.010 0.000 +ATOM 40 CB ALA B 10 20.243 3.901 13.454 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4224.91 ENERGY -2.68129E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.309 0.454 0.194 0.073 +ATOM 3 CA ALA A 2 3.603 -3.757 0.000 0.011 +ATOM 4 CB ALA A 2 3.563 -4.263 0.489 0.046 +ATOM 5 CA ALA A 3 2.499 -3.889 -3.628 0.019 +ATOM 6 CB ALA A 3 1.845 -3.621 -3.911 0.028 +ATOM 7 CA ALA A 4 6.195 -4.205 -4.586 0.017 +ATOM 8 CB ALA A 4 6.440 -3.559 -4.677 0.021 +ATOM 9 CA ALA A 5 6.536 -7.394 -2.491 0.018 +ATOM 10 CB ALA A 5 6.448 -7.105 -1.756 0.044 +ATOM 11 CA ALA A 6 3.287 -8.759 -3.947 0.008 +ATOM 12 CB ALA A 6 2.640 -8.417 -3.892 0.124 +ATOM 13 CA ALA A 7 4.180 -7.668 -7.431 0.006 +ATOM 14 CB ALA A 7 3.913 -7.000 -7.747 0.030 +ATOM 15 CA ALA A 8 7.756 -8.825 -6.908 0.031 +ATOM 16 CB ALA A 8 8.081 -8.429 -6.393 0.023 +ATOM 17 CA ALA A 9 6.443 -11.964 -5.278 0.044 +ATOM 18 CB ALA A 9 6.549 -11.479 -4.719 0.008 +ATOM 19 CA ALA A 10 5.190 -13.303 -8.585 0.024 +ATOM 20 CB ALA A 10 4.894 -12.718 -8.930 0.023 +TER +ATOM 21 CA ALA B 1 11.695 -10.918 -8.971 0.037 +ATOM 22 CB ALA B 1 11.054 -10.595 -8.749 0.052 +ATOM 23 CA ALA B 2 13.510 -10.225 -5.680 0.021 +ATOM 24 CB ALA B 2 14.142 -10.585 -5.660 0.183 +ATOM 25 CA ALA B 3 13.459 -6.818 -3.911 0.029 +ATOM 26 CB ALA B 3 12.761 -6.803 -3.579 0.062 +ATOM 27 CA ALA B 4 14.453 -5.358 -0.529 0.025 +ATOM 28 CB ALA B 4 15.111 -5.771 -0.524 0.064 +ATOM 29 CA ALA B 5 14.200 -1.544 -0.346 0.027 +ATOM 30 CB ALA B 5 13.768 -0.937 -0.622 0.029 +ATOM 31 CA ALA B 6 15.192 0.269 2.889 0.045 +ATOM 32 CB ALA B 6 15.561 0.903 2.827 0.007 +ATOM 33 CA ALA B 7 12.663 1.451 5.468 0.035 +ATOM 34 CB ALA B 7 12.321 0.867 5.769 0.047 +ATOM 35 CA ALA B 8 15.390 2.534 7.912 0.035 +ATOM 36 CB ALA B 8 15.683 3.072 7.470 0.083 +ATOM 37 CA ALA B 9 14.641 3.383 11.569 0.027 +ATOM 38 CB ALA B 9 14.215 2.822 11.844 0.112 +ATOM 39 CA ALA B 10 18.253 4.503 11.955 0.000 +ATOM 40 CB ALA B 10 18.625 4.651 12.666 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4233.48 ENERGY -1.93974E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 4.281 0.380 0.385 0.057 +ATOM 3 CA ALA A 2 3.752 -3.756 0.000 0.007 +ATOM 4 CB ALA A 2 3.502 -4.390 0.382 0.017 +ATOM 5 CA ALA A 3 2.046 -4.023 -3.390 0.006 +ATOM 6 CB ALA A 3 1.426 -3.632 -3.275 0.077 +ATOM 7 CA ALA A 4 5.222 -4.300 -5.433 0.034 +ATOM 8 CB ALA A 4 5.797 -4.226 -5.835 0.029 +ATOM 9 CA ALA A 5 6.494 -6.591 -2.716 0.030 +ATOM 10 CB ALA A 5 6.440 -6.388 -2.024 0.081 +ATOM 11 CA ALA A 6 3.489 -8.909 -3.353 0.006 +ATOM 12 CB ALA A 6 3.050 -8.489 -2.841 0.039 +ATOM 13 CA ALA A 7 3.767 -8.291 -7.067 0.006 +ATOM 14 CB ALA A 7 3.468 -7.754 -7.387 0.016 +ATOM 15 CA ALA A 8 7.367 -9.496 -6.854 0.021 +ATOM 16 CB ALA A 8 7.634 -8.866 -6.696 0.012 +ATOM 17 CA ALA A 9 6.522 -12.380 -4.500 0.009 +ATOM 18 CB ALA A 9 6.030 -12.350 -4.013 0.008 +ATOM 19 CA ALA A 10 5.779 -14.558 -7.505 0.009 +ATOM 20 CB ALA A 10 5.234 -14.400 -8.015 0.042 +TER +ATOM 21 CA ALA B 1 12.567 -11.281 -8.490 0.027 +ATOM 22 CB ALA B 1 11.962 -10.813 -8.521 0.027 +ATOM 23 CA ALA B 2 14.165 -11.004 -5.042 0.010 +ATOM 24 CB ALA B 2 14.823 -10.750 -5.269 0.004 +ATOM 25 CA ALA B 3 13.497 -7.289 -4.508 0.016 +ATOM 26 CB ALA B 3 12.781 -7.105 -4.451 0.114 +ATOM 27 CA ALA B 4 14.161 -5.657 -1.081 0.034 +ATOM 28 CB ALA B 4 14.611 -5.907 -0.639 0.052 +ATOM 29 CA ALA B 5 13.920 -1.856 -1.444 0.036 +ATOM 30 CB ALA B 5 13.407 -1.499 -1.836 0.070 +ATOM 31 CA ALA B 6 15.761 0.135 1.219 0.011 +ATOM 32 CB ALA B 6 16.063 0.701 0.911 0.102 +ATOM 33 CA ALA B 7 13.190 1.176 3.766 0.007 +ATOM 34 CB ALA B 7 12.741 0.611 3.907 0.079 +ATOM 35 CA ALA B 8 14.802 2.654 6.792 0.009 +ATOM 36 CB ALA B 8 15.273 3.096 6.303 0.027 +ATOM 37 CA ALA B 9 13.762 4.528 9.975 0.018 +ATOM 38 CB ALA B 9 13.473 4.999 10.492 0.069 +ATOM 39 CA ALA B 10 17.484 5.294 10.594 0.000 +ATOM 40 CB ALA B 10 18.252 5.384 10.769 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4240.76 ENERGY -2.07636E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.052 +ATOM 2 CB ALA A 1 4.327 0.393 0.376 0.036 +ATOM 3 CA ALA A 2 3.903 -3.860 0.000 0.008 +ATOM 4 CB ALA A 2 4.074 -4.528 0.300 0.015 +ATOM 5 CA ALA A 3 1.506 -4.072 -2.950 0.006 +ATOM 6 CB ALA A 3 1.096 -3.869 -3.596 0.054 +ATOM 7 CA ALA A 4 4.428 -3.504 -5.308 0.011 +ATOM 8 CB ALA A 4 4.186 -2.849 -5.607 0.028 +ATOM 9 CA ALA A 5 6.623 -5.803 -3.285 0.034 +ATOM 10 CB ALA A 5 6.938 -5.603 -2.658 0.053 +ATOM 11 CA ALA A 6 3.900 -8.405 -2.915 0.001 +ATOM 12 CB ALA A 6 3.289 -8.230 -2.673 0.033 +ATOM 13 CA ALA A 7 3.506 -8.554 -6.675 0.008 +ATOM 14 CB ALA A 7 3.205 -8.207 -7.331 0.076 +ATOM 15 CA ALA A 8 7.166 -9.569 -6.908 0.013 +ATOM 16 CB ALA A 8 7.681 -9.456 -6.397 0.022 +ATOM 17 CA ALA A 9 6.497 -12.470 -4.651 0.004 +ATOM 18 CB ALA A 9 6.202 -12.126 -4.037 0.007 +ATOM 19 CA ALA A 10 5.943 -14.722 -7.636 0.019 +ATOM 20 CB ALA A 10 5.418 -14.440 -8.078 0.004 +TER +ATOM 21 CA ALA B 1 12.354 -11.787 -8.244 0.046 +ATOM 22 CB ALA B 1 12.182 -11.034 -8.234 0.130 +ATOM 23 CA ALA B 2 13.532 -10.868 -4.760 0.035 +ATOM 24 CB ALA B 2 14.199 -11.049 -5.086 0.032 +ATOM 25 CA ALA B 3 13.747 -7.218 -5.929 0.028 +ATOM 26 CB ALA B 3 12.970 -7.208 -6.082 0.151 +ATOM 27 CA ALA B 4 14.588 -5.945 -2.413 0.012 +ATOM 28 CB ALA B 4 15.138 -5.857 -1.970 0.017 +ATOM 29 CA ALA B 5 13.919 -2.188 -2.125 0.003 +ATOM 30 CB ALA B 5 13.429 -2.202 -2.609 0.033 +ATOM 31 CA ALA B 6 15.206 -0.257 0.895 0.008 +ATOM 32 CB ALA B 6 15.822 0.049 0.670 0.009 +ATOM 33 CA ALA B 7 13.201 0.955 3.960 0.022 +ATOM 34 CB ALA B 7 12.722 0.448 4.152 0.137 +ATOM 35 CA ALA B 8 15.323 3.423 5.946 0.030 +ATOM 36 CB ALA B 8 15.565 4.095 6.083 0.090 +ATOM 37 CA ALA B 9 13.527 4.373 9.144 0.104 +ATOM 38 CB ALA B 9 13.112 3.899 9.519 0.054 +ATOM 39 CA ALA B 10 16.482 6.124 10.699 0.000 +ATOM 40 CB ALA B 10 16.932 5.637 10.868 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4250.76 ENERGY -2.84857E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.101 0.640 0.279 0.019 +ATOM 3 CA ALA A 2 4.006 -3.790 0.000 0.044 +ATOM 4 CB ALA A 2 3.806 -4.292 0.552 0.066 +ATOM 5 CA ALA A 3 1.299 -3.875 -2.716 0.005 +ATOM 6 CB ALA A 3 0.752 -3.590 -2.261 0.014 +ATOM 7 CA ALA A 4 3.781 -2.284 -5.165 0.010 +ATOM 8 CB ALA A 4 3.744 -1.624 -5.341 0.061 +ATOM 9 CA ALA A 5 6.351 -4.923 -4.349 0.011 +ATOM 10 CB ALA A 5 6.849 -4.836 -3.691 0.050 +ATOM 11 CA ALA A 6 3.966 -7.700 -5.403 0.014 +ATOM 12 CB ALA A 6 3.318 -7.795 -5.070 0.033 +ATOM 13 CA ALA A 7 3.604 -5.919 -8.676 0.008 +ATOM 14 CB ALA A 7 3.295 -5.300 -8.758 0.066 +ATOM 15 CA ALA A 8 7.350 -6.345 -9.107 0.037 +ATOM 16 CB ALA A 8 7.980 -6.016 -8.920 0.060 +ATOM 17 CA ALA A 9 7.218 -9.922 -7.928 0.031 +ATOM 18 CB ALA A 9 6.940 -9.662 -7.295 0.042 +ATOM 19 CA ALA A 10 6.548 -11.294 -11.439 0.042 +ATOM 20 CB ALA A 10 6.046 -11.158 -11.976 0.004 +TER +ATOM 21 CA ALA B 1 11.776 -10.141 -12.256 0.024 +ATOM 22 CB ALA B 1 11.296 -9.936 -11.797 0.017 +ATOM 23 CA ALA B 2 13.623 -8.781 -9.201 0.023 +ATOM 24 CB ALA B 2 14.183 -9.231 -9.018 0.113 +ATOM 25 CA ALA B 3 13.137 -5.145 -8.334 0.009 +ATOM 26 CB ALA B 3 12.829 -4.632 -8.821 0.114 +ATOM 27 CA ALA B 4 13.937 -4.756 -4.639 0.010 +ATOM 28 CB ALA B 4 14.256 -5.442 -4.611 0.072 +ATOM 29 CA ALA B 5 14.339 -1.677 -2.534 0.036 +ATOM 30 CB ALA B 5 13.617 -1.495 -2.527 0.054 +ATOM 31 CA ALA B 6 15.559 -1.289 0.967 0.057 +ATOM 32 CB ALA B 6 16.065 -0.725 0.826 0.069 +ATOM 33 CA ALA B 7 13.840 -0.971 4.368 0.027 +ATOM 34 CB ALA B 7 13.538 -1.656 4.373 0.068 +ATOM 35 CA ALA B 8 15.040 0.741 7.522 0.005 +ATOM 36 CB ALA B 8 15.563 1.307 7.659 0.035 +ATOM 37 CA ALA B 9 13.029 -0.001 10.619 0.026 +ATOM 38 CB ALA B 9 12.855 -0.690 10.854 0.051 +ATOM 39 CA ALA B 10 14.942 1.609 13.404 0.000 +ATOM 40 CB ALA B 10 15.252 0.933 13.606 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4260.01 ENERGY -1.96758E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.205 0.242 0.558 0.021 +ATOM 3 CA ALA A 2 3.894 -3.745 0.000 0.008 +ATOM 4 CB ALA A 2 4.160 -3.916 0.716 0.009 +ATOM 5 CA ALA A 3 1.208 -3.946 -2.747 0.008 +ATOM 6 CB ALA A 3 0.632 -3.455 -2.587 0.012 +ATOM 7 CA ALA A 4 3.692 -2.419 -5.185 0.011 +ATOM 8 CB ALA A 4 3.766 -1.772 -4.766 0.015 +ATOM 9 CA ALA A 5 6.198 -5.049 -4.110 0.008 +ATOM 10 CB ALA A 5 6.116 -5.126 -3.346 0.028 +ATOM 11 CA ALA A 6 4.397 -7.728 -6.044 0.049 +ATOM 12 CB ALA A 6 3.913 -8.231 -5.768 0.008 +ATOM 13 CA ALA A 7 3.559 -5.186 -8.689 0.039 +ATOM 14 CB ALA A 7 3.374 -4.787 -9.344 0.019 +ATOM 15 CA ALA A 8 7.226 -4.337 -8.802 0.011 +ATOM 16 CB ALA A 8 7.469 -3.913 -8.285 0.057 +ATOM 17 CA ALA A 9 8.222 -7.964 -8.680 0.029 +ATOM 18 CB ALA A 9 7.962 -8.304 -8.099 0.012 +ATOM 19 CA ALA A 10 6.872 -8.871 -12.125 0.012 +ATOM 20 CB ALA A 10 6.504 -8.193 -12.108 0.053 +TER +ATOM 21 CA ALA B 1 11.317 -8.817 -14.031 0.003 +ATOM 22 CB ALA B 1 10.641 -8.908 -14.303 0.028 +ATOM 23 CA ALA B 2 12.316 -7.231 -10.747 0.007 +ATOM 24 CB ALA B 2 12.707 -7.625 -10.294 0.093 +ATOM 25 CA ALA B 3 12.516 -4.079 -8.633 0.011 +ATOM 26 CB ALA B 3 11.967 -4.013 -8.121 0.023 +ATOM 27 CA ALA B 4 14.210 -4.201 -5.182 0.041 +ATOM 28 CB ALA B 4 14.824 -4.149 -5.403 0.014 +ATOM 29 CA ALA B 5 14.327 -1.583 -2.476 0.017 +ATOM 30 CB ALA B 5 13.629 -1.326 -2.055 0.046 +ATOM 31 CA ALA B 6 16.110 -1.681 0.859 0.019 +ATOM 32 CB ALA B 6 16.708 -1.403 0.498 0.064 +ATOM 33 CA ALA B 7 13.700 -1.385 3.869 0.026 +ATOM 34 CB ALA B 7 13.213 -1.786 3.593 0.039 +ATOM 35 CA ALA B 8 14.966 -1.941 7.440 0.024 +ATOM 36 CB ALA B 8 15.652 -1.749 7.728 0.110 +ATOM 37 CA ALA B 9 12.731 -1.675 10.545 0.034 +ATOM 38 CB ALA B 9 12.046 -2.126 10.668 0.032 +ATOM 39 CA ALA B 10 13.725 -1.771 14.241 0.000 +ATOM 40 CB ALA B 10 14.450 -1.863 14.371 0.103 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4270.01 ENERGY -2.58411E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.272 0.187 0.495 0.026 +ATOM 3 CA ALA A 2 3.624 -3.835 0.000 0.030 +ATOM 4 CB ALA A 2 3.873 -4.374 0.419 0.048 +ATOM 5 CA ALA A 3 1.275 -3.505 -2.930 0.006 +ATOM 6 CB ALA A 3 0.632 -3.493 -2.546 0.006 +ATOM 7 CA ALA A 4 3.799 -1.378 -4.837 0.011 +ATOM 8 CB ALA A 4 4.355 -0.870 -5.085 0.065 +ATOM 9 CA ALA A 5 6.562 -3.817 -3.918 0.008 +ATOM 10 CB ALA A 5 6.667 -4.055 -3.193 0.038 +ATOM 11 CA ALA A 6 4.476 -6.641 -5.394 0.015 +ATOM 12 CB ALA A 6 3.963 -6.784 -4.925 0.004 +ATOM 13 CA ALA A 7 3.899 -4.422 -8.452 0.022 +ATOM 14 CB ALA A 7 3.414 -3.979 -8.778 0.051 +ATOM 15 CA ALA A 8 7.599 -3.591 -8.607 0.011 +ATOM 16 CB ALA A 8 8.019 -3.196 -8.143 0.031 +ATOM 17 CA ALA A 9 8.518 -7.258 -9.283 0.041 +ATOM 18 CB ALA A 9 7.948 -7.545 -8.752 0.041 +ATOM 19 CA ALA A 10 6.970 -6.979 -12.732 0.024 +ATOM 20 CB ALA A 10 6.773 -6.302 -12.636 0.015 +TER +ATOM 21 CA ALA B 1 11.438 -5.440 -14.456 0.010 +ATOM 22 CB ALA B 1 10.934 -4.877 -14.318 0.071 +ATOM 23 CA ALA B 2 13.141 -5.772 -11.057 0.004 +ATOM 24 CB ALA B 2 13.798 -5.860 -10.692 0.012 +ATOM 25 CA ALA B 3 13.295 -2.697 -8.876 0.018 +ATOM 26 CB ALA B 3 12.857 -2.104 -8.828 0.118 +ATOM 27 CA ALA B 4 14.908 -3.053 -5.476 0.014 +ATOM 28 CB ALA B 4 15.253 -3.564 -5.373 0.114 +ATOM 29 CA ALA B 5 14.860 -0.490 -2.671 0.008 +ATOM 30 CB ALA B 5 14.215 -0.166 -2.499 0.071 +ATOM 31 CA ALA B 6 15.524 -2.094 0.751 0.039 +ATOM 32 CB ALA B 6 16.304 -1.978 0.542 0.060 +ATOM 33 CA ALA B 7 13.890 -1.321 4.078 0.024 +ATOM 34 CB ALA B 7 13.196 -1.111 4.203 0.052 +ATOM 35 CA ALA B 8 14.981 -3.006 7.300 0.017 +ATOM 36 CB ALA B 8 15.569 -3.237 7.771 0.044 +ATOM 37 CA ALA B 9 12.971 -1.618 10.160 0.004 +ATOM 38 CB ALA B 9 12.688 -1.161 9.709 0.042 +ATOM 39 CA ALA B 10 13.433 -4.984 11.944 0.000 +ATOM 40 CB ALA B 10 13.750 -5.614 11.870 0.258 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4279.24 ENERGY -2.20704E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.173 0.308 0.562 0.004 +ATOM 3 CA ALA A 2 3.964 -3.747 0.000 0.015 +ATOM 4 CB ALA A 2 3.591 -4.119 0.477 0.008 +ATOM 5 CA ALA A 3 1.945 -4.023 -3.173 0.014 +ATOM 6 CB ALA A 3 1.348 -3.650 -3.274 0.060 +ATOM 7 CA ALA A 4 4.388 -1.791 -4.999 0.015 +ATOM 8 CB ALA A 4 4.675 -1.116 -4.942 0.151 +ATOM 9 CA ALA A 5 7.287 -3.819 -3.663 0.021 +ATOM 10 CB ALA A 5 7.735 -3.708 -3.074 0.008 +ATOM 11 CA ALA A 6 5.240 -6.952 -4.528 0.004 +ATOM 12 CB ALA A 6 4.643 -7.158 -4.165 0.026 +ATOM 13 CA ALA A 7 4.500 -5.521 -7.960 0.005 +ATOM 14 CB ALA A 7 4.200 -4.852 -7.932 0.038 +ATOM 15 CA ALA A 8 8.242 -5.440 -8.750 0.003 +ATOM 16 CB ALA A 8 8.722 -4.976 -8.410 0.004 +ATOM 17 CA ALA A 9 8.413 -9.190 -8.384 0.037 +ATOM 18 CB ALA A 9 8.034 -9.551 -7.842 0.049 +ATOM 19 CA ALA A 10 6.340 -9.854 -11.568 0.003 +ATOM 20 CB ALA A 10 6.014 -9.350 -11.904 0.079 +TER +ATOM 21 CA ALA B 1 11.991 -7.557 -14.146 0.008 +ATOM 22 CB ALA B 1 11.563 -6.955 -14.342 0.033 +ATOM 23 CA ALA B 2 13.505 -6.939 -10.561 0.013 +ATOM 24 CB ALA B 2 13.869 -7.096 -9.936 0.037 +ATOM 25 CA ALA B 3 14.311 -3.540 -8.860 0.048 +ATOM 26 CB ALA B 3 13.711 -3.088 -8.729 0.016 +ATOM 27 CA ALA B 4 15.102 -4.136 -5.213 0.027 +ATOM 28 CB ALA B 4 15.757 -3.918 -4.904 0.042 +ATOM 29 CA ALA B 5 15.382 -0.739 -3.463 0.023 +ATOM 30 CB ALA B 5 14.890 -0.033 -3.510 0.121 +ATOM 31 CA ALA B 6 15.072 -1.976 0.091 0.005 +ATOM 32 CB ALA B 6 15.312 -2.619 -0.021 0.005 +ATOM 33 CA ALA B 7 15.294 0.577 3.022 0.018 +ATOM 34 CB ALA B 7 15.026 1.310 3.006 0.104 +ATOM 35 CA ALA B 8 14.950 -0.941 6.461 0.017 +ATOM 36 CB ALA B 8 15.609 -1.180 6.398 0.004 +ATOM 37 CA ALA B 9 14.255 0.053 10.075 0.019 +ATOM 38 CB ALA B 9 14.355 0.799 10.113 0.051 +ATOM 39 CA ALA B 10 12.073 -2.997 10.503 0.000 +ATOM 40 CB ALA B 10 11.890 -3.645 10.194 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4289.24 ENERGY -2.80397E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.227 0.269 0.502 0.016 +ATOM 3 CA ALA A 2 3.905 -3.806 0.000 0.003 +ATOM 4 CB ALA A 2 3.562 -4.305 0.434 0.004 +ATOM 5 CA ALA A 3 1.880 -3.979 -3.194 0.006 +ATOM 6 CB ALA A 3 1.606 -3.386 -3.620 0.043 +ATOM 7 CA ALA A 4 4.759 -2.428 -5.154 0.005 +ATOM 8 CB ALA A 4 4.793 -1.654 -5.157 0.171 +ATOM 9 CA ALA A 5 7.085 -4.983 -3.552 0.029 +ATOM 10 CB ALA A 5 7.224 -4.953 -2.828 0.030 +ATOM 11 CA ALA A 6 4.850 -7.744 -4.839 0.009 +ATOM 12 CB ALA A 6 4.272 -7.545 -4.416 0.012 +ATOM 13 CA ALA A 7 4.364 -5.942 -8.139 0.002 +ATOM 14 CB ALA A 7 4.204 -5.234 -8.118 0.109 +ATOM 15 CA ALA A 8 8.058 -6.501 -8.973 0.006 +ATOM 16 CB ALA A 8 8.745 -6.363 -8.673 0.015 +ATOM 17 CA ALA A 9 7.794 -10.083 -7.643 0.012 +ATOM 18 CB ALA A 9 7.656 -10.070 -6.891 0.020 +ATOM 19 CA ALA A 10 5.904 -11.055 -10.769 0.003 +ATOM 20 CB ALA A 10 5.333 -10.646 -11.096 0.044 +TER +ATOM 21 CA ALA B 1 11.769 -8.687 -14.185 0.003 +ATOM 22 CB ALA B 1 11.439 -8.069 -14.491 0.014 +ATOM 23 CA ALA B 2 12.864 -8.411 -10.468 0.023 +ATOM 24 CB ALA B 2 13.506 -8.479 -10.089 0.020 +ATOM 25 CA ALA B 3 13.183 -4.966 -8.855 0.006 +ATOM 26 CB ALA B 3 12.822 -4.490 -9.159 0.224 +ATOM 27 CA ALA B 4 14.361 -4.135 -5.325 0.054 +ATOM 28 CB ALA B 4 14.547 -4.265 -4.553 0.157 +ATOM 29 CA ALA B 5 15.667 -0.942 -3.823 0.037 +ATOM 30 CB ALA B 5 15.507 -0.497 -4.460 0.071 +ATOM 31 CA ALA B 6 14.608 -0.629 -0.170 0.037 +ATOM 32 CB ALA B 6 14.920 -1.252 0.088 0.021 +ATOM 33 CA ALA B 7 15.917 0.979 3.009 0.007 +ATOM 34 CB ALA B 7 16.120 1.727 3.140 0.092 +ATOM 35 CA ALA B 8 13.335 -0.490 5.343 0.013 +ATOM 36 CB ALA B 8 13.138 -1.094 5.046 0.046 +ATOM 37 CA ALA B 9 14.815 -0.322 8.856 0.028 +ATOM 38 CB ALA B 9 15.077 0.269 9.035 0.017 +ATOM 39 CA ALA B 10 11.455 -0.685 10.521 0.000 +ATOM 40 CB ALA B 10 10.878 -0.597 10.080 0.122 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4295.73 ENERGY -2.23744E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.146 0.254 0.616 0.005 +ATOM 3 CA ALA A 2 3.908 -3.766 0.000 0.038 +ATOM 4 CB ALA A 2 3.566 -4.151 0.462 0.049 +ATOM 5 CA ALA A 3 1.807 -3.947 -3.150 0.004 +ATOM 6 CB ALA A 3 1.063 -3.805 -3.137 0.162 +ATOM 7 CA ALA A 4 4.909 -3.385 -5.314 0.003 +ATOM 8 CB ALA A 4 5.350 -2.789 -5.490 0.035 +ATOM 9 CA ALA A 5 6.695 -6.243 -3.543 0.009 +ATOM 10 CB ALA A 5 7.069 -6.022 -2.937 0.048 +ATOM 11 CA ALA A 6 3.709 -8.577 -4.167 0.018 +ATOM 12 CB ALA A 6 2.948 -8.676 -4.091 0.060 +ATOM 13 CA ALA A 7 3.817 -7.568 -7.808 0.014 +ATOM 14 CB ALA A 7 3.547 -6.924 -8.172 0.005 +ATOM 15 CA ALA A 8 7.628 -7.610 -7.847 0.061 +ATOM 16 CB ALA A 8 8.002 -7.170 -7.390 0.067 +ATOM 17 CA ALA A 9 7.647 -10.989 -6.227 0.028 +ATOM 18 CB ALA A 9 7.225 -11.118 -5.607 0.059 +ATOM 19 CA ALA A 10 5.462 -12.410 -9.010 0.028 +ATOM 20 CB ALA A 10 4.747 -12.541 -9.107 0.064 +TER +ATOM 21 CA ALA B 1 11.025 -11.149 -12.318 0.023 +ATOM 22 CB ALA B 1 10.739 -10.451 -12.440 0.064 +ATOM 23 CA ALA B 2 12.069 -9.885 -8.903 0.006 +ATOM 24 CB ALA B 2 12.316 -10.524 -8.585 0.002 +ATOM 25 CA ALA B 3 13.478 -6.355 -8.718 0.014 +ATOM 26 CB ALA B 3 13.600 -5.742 -9.125 0.053 +ATOM 27 CA ALA B 4 13.310 -4.472 -5.365 0.006 +ATOM 28 CB ALA B 4 13.186 -4.967 -4.837 0.034 +ATOM 29 CA ALA B 5 15.080 -1.431 -4.105 0.033 +ATOM 30 CB ALA B 5 15.504 -0.957 -4.151 0.092 +ATOM 31 CA ALA B 6 14.548 -0.772 -0.397 0.030 +ATOM 32 CB ALA B 6 14.597 -1.407 -0.308 0.004 +ATOM 33 CA ALA B 7 15.799 1.405 2.471 0.022 +ATOM 34 CB ALA B 7 16.053 2.000 2.094 0.023 +ATOM 35 CA ALA B 8 12.498 0.943 4.292 0.006 +ATOM 36 CB ALA B 8 12.479 0.309 3.939 0.052 +ATOM 37 CA ALA B 9 14.009 1.696 7.696 0.076 +ATOM 38 CB ALA B 9 14.342 2.361 7.341 0.049 +ATOM 39 CA ALA B 10 11.585 0.534 10.340 0.000 +ATOM 40 CB ALA B 10 10.999 0.752 9.829 0.172 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4302.65 ENERGY -2.78518E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.005 0.542 0.490 0.007 +ATOM 3 CA ALA A 2 3.865 -3.787 0.000 0.018 +ATOM 4 CB ALA A 2 3.625 -4.268 0.494 0.044 +ATOM 5 CA ALA A 3 1.545 -3.750 -2.983 0.013 +ATOM 6 CB ALA A 3 1.159 -3.154 -3.193 0.104 +ATOM 7 CA ALA A 4 4.507 -4.257 -5.308 0.004 +ATOM 8 CB ALA A 4 4.638 -3.518 -5.350 0.052 +ATOM 9 CA ALA A 5 6.166 -6.521 -2.741 0.016 +ATOM 10 CB ALA A 5 6.139 -6.440 -2.024 0.078 +ATOM 11 CA ALA A 6 3.597 -9.107 -3.741 0.032 +ATOM 12 CB ALA A 6 2.896 -9.183 -3.414 0.012 +ATOM 13 CA ALA A 7 3.979 -8.168 -7.436 0.015 +ATOM 14 CB ALA A 7 3.788 -7.529 -7.699 0.010 +ATOM 15 CA ALA A 8 7.600 -9.259 -7.445 0.004 +ATOM 16 CB ALA A 8 8.160 -8.847 -7.384 0.131 +ATOM 17 CA ALA A 9 6.888 -11.928 -4.915 0.004 +ATOM 18 CB ALA A 9 6.296 -11.975 -4.554 0.032 +ATOM 19 CA ALA A 10 5.887 -14.234 -7.799 0.009 +ATOM 20 CB ALA A 10 5.364 -14.001 -8.225 0.083 +TER +ATOM 21 CA ALA B 1 11.180 -12.758 -11.888 0.000 +ATOM 22 CB ALA B 1 10.922 -12.607 -12.608 0.005 +ATOM 23 CA ALA B 2 11.729 -10.644 -8.771 0.036 +ATOM 24 CB ALA B 2 12.183 -11.151 -8.497 0.030 +ATOM 25 CA ALA B 3 13.302 -7.196 -8.078 0.050 +ATOM 26 CB ALA B 3 12.877 -7.107 -8.629 0.068 +ATOM 27 CA ALA B 4 13.720 -5.240 -4.828 0.020 +ATOM 28 CB ALA B 4 13.979 -5.469 -4.175 0.157 +ATOM 29 CA ALA B 5 15.582 -1.994 -3.920 0.025 +ATOM 30 CB ALA B 5 15.925 -2.041 -4.565 0.044 +ATOM 31 CA ALA B 6 14.267 -0.681 -0.564 0.018 +ATOM 32 CB ALA B 6 14.210 -0.910 0.146 0.098 +ATOM 33 CA ALA B 7 14.890 2.389 1.605 0.019 +ATOM 34 CB ALA B 7 14.497 2.957 1.344 0.096 +ATOM 35 CA ALA B 8 12.563 1.662 4.473 0.017 +ATOM 36 CB ALA B 8 12.180 1.072 4.198 0.179 +ATOM 37 CA ALA B 9 14.454 1.728 7.766 0.077 +ATOM 38 CB ALA B 9 14.569 2.362 8.094 0.010 +ATOM 39 CA ALA B 10 12.844 0.552 10.920 0.000 +ATOM 40 CB ALA B 10 12.048 0.588 10.762 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4312.65 ENERGY -2.66225E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.257 0.168 0.509 0.014 +ATOM 3 CA ALA A 2 3.610 -3.780 0.000 0.025 +ATOM 4 CB ALA A 2 3.793 -4.240 0.474 0.090 +ATOM 5 CA ALA A 3 1.627 -3.732 -3.225 0.013 +ATOM 6 CB ALA A 3 1.146 -3.202 -3.427 0.030 +ATOM 7 CA ALA A 4 4.786 -2.959 -5.188 0.019 +ATOM 8 CB ALA A 4 5.115 -2.365 -4.976 0.021 +ATOM 9 CA ALA A 5 6.568 -5.896 -3.684 0.011 +ATOM 10 CB ALA A 5 6.579 -6.117 -2.980 0.023 +ATOM 11 CA ALA A 6 3.593 -8.164 -4.323 0.028 +ATOM 12 CB ALA A 6 2.950 -7.899 -3.994 0.064 +ATOM 13 CA ALA A 7 3.747 -7.374 -8.067 0.012 +ATOM 14 CB ALA A 7 3.456 -6.730 -8.028 0.067 +ATOM 15 CA ALA A 8 7.423 -8.228 -7.981 0.015 +ATOM 16 CB ALA A 8 8.006 -7.854 -8.079 0.008 +ATOM 17 CA ALA A 9 6.611 -11.735 -6.693 0.026 +ATOM 18 CB ALA A 9 6.081 -11.933 -6.188 0.079 +ATOM 19 CA ALA A 10 5.602 -12.793 -10.157 0.027 +ATOM 20 CB ALA A 10 5.365 -12.213 -10.545 0.059 +TER +ATOM 21 CA ALA B 1 12.329 -9.966 -13.232 0.038 +ATOM 22 CB ALA B 1 12.205 -9.571 -13.830 0.011 +ATOM 23 CA ALA B 2 12.629 -8.530 -9.686 0.030 +ATOM 24 CB ALA B 2 12.722 -8.983 -9.129 0.051 +ATOM 25 CA ALA B 3 14.481 -5.512 -8.562 0.030 +ATOM 26 CB ALA B 3 14.471 -5.398 -9.293 0.039 +ATOM 27 CA ALA B 4 14.293 -4.765 -4.880 0.071 +ATOM 28 CB ALA B 4 14.914 -5.130 -4.648 0.041 +ATOM 29 CA ALA B 5 14.210 -1.225 -3.462 0.020 +ATOM 30 CB ALA B 5 13.758 -0.673 -3.685 0.154 +ATOM 31 CA ALA B 6 14.177 -1.313 0.316 0.038 +ATOM 32 CB ALA B 6 14.776 -1.447 0.764 0.044 +ATOM 33 CA ALA B 7 13.996 1.712 2.596 0.034 +ATOM 34 CB ALA B 7 13.758 2.259 2.067 0.021 +ATOM 35 CA ALA B 8 13.547 1.016 6.267 0.028 +ATOM 36 CB ALA B 8 12.889 0.697 6.330 0.018 +ATOM 37 CA ALA B 9 15.254 0.011 9.500 0.040 +ATOM 38 CB ALA B 9 15.608 0.568 9.685 0.035 +ATOM 39 CA ALA B 10 14.133 -3.455 10.692 0.000 +ATOM 40 CB ALA B 10 13.688 -3.191 11.125 0.106 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4322.13 ENERGY -2.59533E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.193 0.260 0.572 0.035 +ATOM 3 CA ALA A 2 3.874 -3.815 0.000 0.036 +ATOM 4 CB ALA A 2 3.615 -4.296 0.458 0.032 +ATOM 5 CA ALA A 3 1.565 -3.788 -2.962 0.017 +ATOM 6 CB ALA A 3 1.049 -3.249 -3.133 0.040 +ATOM 7 CA ALA A 4 4.618 -3.376 -5.125 0.012 +ATOM 8 CB ALA A 4 4.879 -2.716 -4.975 0.214 +ATOM 9 CA ALA A 5 6.745 -5.817 -3.125 0.010 +ATOM 10 CB ALA A 5 6.856 -6.245 -2.562 0.107 +ATOM 11 CA ALA A 6 3.811 -8.328 -3.386 0.026 +ATOM 12 CB ALA A 6 3.241 -8.623 -3.891 0.168 +ATOM 13 CA ALA A 7 3.377 -7.311 -7.013 0.049 +ATOM 14 CB ALA A 7 3.424 -6.596 -7.209 0.054 +ATOM 15 CA ALA A 8 7.079 -8.073 -7.460 0.001 +ATOM 16 CB ALA A 8 7.420 -7.537 -7.073 0.025 +ATOM 17 CA ALA A 9 6.237 -11.631 -6.204 0.022 +ATOM 18 CB ALA A 9 5.846 -11.687 -5.590 0.017 +ATOM 19 CA ALA A 10 5.047 -12.620 -9.669 0.000 +ATOM 20 CB ALA A 10 4.725 -12.262 -10.251 0.021 +TER +ATOM 21 CA ALA B 1 13.291 -10.033 -12.487 0.023 +ATOM 22 CB ALA B 1 13.121 -9.494 -13.011 0.037 +ATOM 23 CA ALA B 2 13.382 -8.284 -9.066 0.046 +ATOM 24 CB ALA B 2 13.707 -8.506 -8.454 0.013 +ATOM 25 CA ALA B 3 14.711 -4.926 -7.813 0.010 +ATOM 26 CB ALA B 3 14.489 -4.338 -8.199 0.078 +ATOM 27 CA ALA B 4 14.092 -4.158 -4.133 0.035 +ATOM 28 CB ALA B 4 14.339 -4.830 -4.068 0.046 +ATOM 29 CA ALA B 5 14.153 -0.879 -2.252 0.028 +ATOM 30 CB ALA B 5 13.610 -0.367 -2.100 0.014 +ATOM 31 CA ALA B 6 13.360 -1.610 1.390 0.003 +ATOM 32 CB ALA B 6 13.669 -2.223 1.684 0.059 +ATOM 33 CA ALA B 7 14.209 1.217 3.792 0.016 +ATOM 34 CB ALA B 7 14.376 1.781 3.348 0.064 +ATOM 35 CA ALA B 8 12.944 0.636 7.320 0.027 +ATOM 36 CB ALA B 8 12.605 0.077 7.606 0.008 +ATOM 37 CA ALA B 9 15.792 0.407 9.819 0.035 +ATOM 38 CB ALA B 9 15.677 0.884 10.369 0.037 +ATOM 39 CA ALA B 10 15.948 -3.431 9.392 0.000 +ATOM 40 CB ALA B 10 15.330 -3.837 9.628 0.032 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4332.13 ENERGY -1.45229E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.211 0.134 0.530 0.050 +ATOM 3 CA ALA A 2 4.146 -3.779 0.000 0.024 +ATOM 4 CB ALA A 2 3.806 -3.895 0.756 0.041 +ATOM 5 CA ALA A 3 1.925 -4.087 -3.127 0.010 +ATOM 6 CB ALA A 3 1.396 -3.554 -3.145 0.053 +ATOM 7 CA ALA A 4 4.948 -3.249 -5.188 0.004 +ATOM 8 CB ALA A 4 5.169 -3.604 -5.806 0.064 +ATOM 9 CA ALA A 5 6.680 -6.311 -3.725 0.062 +ATOM 10 CB ALA A 5 6.898 -6.899 -3.498 0.055 +ATOM 11 CA ALA A 6 3.642 -8.349 -4.756 0.026 +ATOM 12 CB ALA A 6 2.882 -8.269 -4.589 0.023 +ATOM 13 CA ALA A 7 3.692 -6.806 -8.213 0.035 +ATOM 14 CB ALA A 7 3.322 -6.284 -8.492 0.011 +ATOM 15 CA ALA A 8 7.350 -7.784 -8.819 0.008 +ATOM 16 CB ALA A 8 8.046 -7.462 -8.561 0.050 +ATOM 17 CA ALA A 9 6.724 -11.032 -7.030 0.029 +ATOM 18 CB ALA A 9 6.461 -10.793 -6.357 0.005 +ATOM 19 CA ALA A 10 5.222 -12.456 -10.220 0.004 +ATOM 20 CB ALA A 10 4.962 -11.901 -10.660 0.017 +TER +ATOM 21 CA ALA B 1 14.239 -9.258 -12.840 0.005 +ATOM 22 CB ALA B 1 14.524 -8.886 -13.357 0.005 +ATOM 23 CA ALA B 2 13.170 -7.413 -9.661 0.015 +ATOM 24 CB ALA B 2 12.801 -7.706 -9.158 0.123 +ATOM 25 CA ALA B 3 14.536 -4.297 -8.024 0.016 +ATOM 26 CB ALA B 3 14.259 -3.618 -8.170 0.068 +ATOM 27 CA ALA B 4 13.407 -4.104 -4.419 0.011 +ATOM 28 CB ALA B 4 13.034 -4.748 -4.346 0.058 +ATOM 29 CA ALA B 5 15.161 -1.736 -1.898 0.016 +ATOM 30 CB ALA B 5 15.625 -1.202 -1.826 0.012 +ATOM 31 CA ALA B 6 13.924 -1.470 1.636 0.024 +ATOM 32 CB ALA B 6 13.625 -2.089 1.853 0.056 +ATOM 33 CA ALA B 7 13.984 0.964 4.544 0.012 +ATOM 34 CB ALA B 7 13.394 1.443 4.468 0.022 +ATOM 35 CA ALA B 8 13.240 -0.807 7.877 0.017 +ATOM 36 CB ALA B 8 13.502 -1.517 7.738 0.002 +ATOM 37 CA ALA B 9 16.196 -1.037 10.221 0.036 +ATOM 38 CB ALA B 9 16.005 -1.452 10.770 0.067 +ATOM 39 CA ALA B 10 17.472 -4.094 8.404 0.000 +ATOM 40 CB ALA B 10 17.361 -4.490 7.824 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4340.29 ENERGY -1.64976E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.035 0.415 0.522 0.027 +ATOM 3 CA ALA A 2 3.936 -3.776 0.000 0.055 +ATOM 4 CB ALA A 2 3.779 -4.260 0.473 0.032 +ATOM 5 CA ALA A 3 1.573 -3.350 -2.970 0.033 +ATOM 6 CB ALA A 3 0.957 -3.055 -3.150 0.000 +ATOM 7 CA ALA A 4 4.515 -2.594 -5.266 0.012 +ATOM 8 CB ALA A 4 4.344 -1.944 -4.907 0.035 +ATOM 9 CA ALA A 5 6.178 -5.636 -3.920 0.012 +ATOM 10 CB ALA A 5 6.419 -5.350 -3.278 0.157 +ATOM 11 CA ALA A 6 3.142 -7.445 -5.232 0.027 +ATOM 12 CB ALA A 6 2.482 -7.625 -5.106 0.011 +ATOM 13 CA ALA A 7 3.470 -5.620 -8.528 0.021 +ATOM 14 CB ALA A 7 3.245 -4.968 -8.842 0.025 +ATOM 15 CA ALA A 8 7.143 -6.379 -8.621 0.017 +ATOM 16 CB ALA A 8 7.603 -5.837 -8.251 0.002 +ATOM 17 CA ALA A 9 6.661 -9.958 -7.710 0.030 +ATOM 18 CB ALA A 9 6.063 -10.151 -7.384 0.026 +ATOM 19 CA ALA A 10 5.586 -10.767 -11.250 0.009 +ATOM 20 CB ALA A 10 4.866 -10.670 -11.515 0.019 +TER +ATOM 21 CA ALA B 1 13.211 -7.387 -12.842 0.009 +ATOM 22 CB ALA B 1 13.578 -6.792 -13.037 0.021 +ATOM 23 CA ALA B 2 12.275 -5.424 -9.751 0.010 +ATOM 24 CB ALA B 2 11.688 -5.752 -9.525 0.049 +ATOM 25 CA ALA B 3 14.680 -4.248 -7.074 0.011 +ATOM 26 CB ALA B 3 15.104 -3.914 -7.561 0.045 +ATOM 27 CA ALA B 4 13.041 -2.828 -3.955 0.013 +ATOM 28 CB ALA B 4 12.609 -3.144 -3.404 0.016 +ATOM 29 CA ALA B 5 13.820 -0.859 -0.826 0.015 +ATOM 30 CB ALA B 5 13.470 -0.208 -1.021 0.152 +ATOM 31 CA ALA B 6 13.211 -1.493 2.881 0.014 +ATOM 32 CB ALA B 6 13.493 -2.151 3.035 0.001 +ATOM 33 CA ALA B 7 13.976 0.672 5.864 0.005 +ATOM 34 CB ALA B 7 13.476 1.143 5.827 0.032 +ATOM 35 CA ALA B 8 12.926 -2.101 8.085 0.042 +ATOM 36 CB ALA B 8 12.871 -2.747 7.760 0.056 +ATOM 37 CA ALA B 9 15.542 -3.099 10.687 0.006 +ATOM 38 CB ALA B 9 15.801 -3.796 10.783 0.033 +ATOM 39 CA ALA B 10 18.418 -3.566 8.195 0.000 +ATOM 40 CB ALA B 10 18.821 -3.953 7.660 0.093 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4348.96 ENERGY -1.62293E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.412 0.237 -0.233 0.010 +ATOM 3 CA ALA A 2 4.078 -3.770 0.000 0.087 +ATOM 4 CB ALA A 2 3.981 -4.328 0.483 0.198 +ATOM 5 CA ALA A 3 1.772 -3.877 -3.085 0.014 +ATOM 6 CB ALA A 3 1.022 -3.539 -2.931 0.014 +ATOM 7 CA ALA A 4 4.668 -3.506 -5.447 0.010 +ATOM 8 CB ALA A 4 5.160 -3.074 -5.774 0.093 +ATOM 9 CA ALA A 5 6.631 -5.831 -3.186 0.033 +ATOM 10 CB ALA A 5 6.874 -5.368 -2.736 0.025 +ATOM 11 CA ALA A 6 3.915 -8.413 -3.220 0.047 +ATOM 12 CB ALA A 6 3.531 -8.184 -2.680 0.015 +ATOM 13 CA ALA A 7 3.811 -7.885 -7.023 0.007 +ATOM 14 CB ALA A 7 3.437 -7.304 -7.116 0.007 +ATOM 15 CA ALA A 8 7.564 -8.094 -7.367 0.024 +ATOM 16 CB ALA A 8 7.978 -7.466 -7.272 0.037 +ATOM 17 CA ALA A 9 7.556 -11.552 -5.821 0.016 +ATOM 18 CB ALA A 9 7.011 -11.727 -5.316 0.049 +ATOM 19 CA ALA A 10 6.063 -13.103 -8.903 0.013 +ATOM 20 CB ALA A 10 5.364 -13.163 -8.825 0.010 +TER +ATOM 21 CA ALA B 1 13.751 -10.115 -10.571 0.035 +ATOM 22 CB ALA B 1 13.944 -10.018 -11.284 0.070 +ATOM 23 CA ALA B 2 13.065 -7.519 -7.850 0.011 +ATOM 24 CB ALA B 2 12.598 -7.697 -7.334 0.072 +ATOM 25 CA ALA B 3 14.951 -5.343 -5.384 0.024 +ATOM 26 CB ALA B 3 15.471 -4.824 -5.223 0.013 +ATOM 27 CA ALA B 4 12.565 -3.374 -3.192 0.026 +ATOM 28 CB ALA B 4 11.876 -3.556 -2.984 0.039 +ATOM 29 CA ALA B 5 14.082 -0.441 -1.201 0.033 +ATOM 30 CB ALA B 5 13.838 0.162 -1.612 0.039 +ATOM 31 CA ALA B 6 13.941 -0.672 2.594 0.024 +ATOM 32 CB ALA B 6 14.242 -1.164 3.004 0.039 +ATOM 33 CA ALA B 7 14.462 1.773 5.395 0.044 +ATOM 34 CB ALA B 7 13.890 2.248 5.262 0.062 +ATOM 35 CA ALA B 8 13.004 -0.545 8.043 0.023 +ATOM 36 CB ALA B 8 13.331 -1.154 7.726 0.050 +ATOM 37 CA ALA B 9 16.412 -0.943 9.783 0.040 +ATOM 38 CB ALA B 9 16.706 -1.570 10.178 0.065 +ATOM 39 CA ALA B 10 19.809 -0.014 8.423 0.000 +ATOM 40 CB ALA B 10 19.819 -0.282 7.744 0.019 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4356.31 ENERGY -8.00472E+00 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 3.912 0.779 -0.190 0.013 +ATOM 3 CA ALA A 2 4.054 -3.792 0.000 0.001 +ATOM 4 CB ALA A 2 4.297 -3.852 0.725 0.030 +ATOM 5 CA ALA A 3 1.735 -4.031 -3.080 0.057 +ATOM 6 CB ALA A 3 1.048 -3.925 -3.322 0.020 +ATOM 7 CA ALA A 4 4.694 -3.645 -5.400 0.032 +ATOM 8 CB ALA A 4 4.890 -2.849 -5.622 0.090 +ATOM 9 CA ALA A 5 7.098 -5.538 -3.162 0.021 +ATOM 10 CB ALA A 5 7.310 -5.261 -2.552 0.081 +ATOM 11 CA ALA A 6 4.714 -8.466 -2.600 0.025 +ATOM 12 CB ALA A 6 4.117 -8.711 -2.059 0.095 +ATOM 13 CA ALA A 7 3.827 -8.192 -6.353 0.024 +ATOM 14 CB ALA A 7 3.527 -7.536 -6.596 0.035 +ATOM 15 CA ALA A 8 7.532 -8.236 -7.081 0.014 +ATOM 16 CB ALA A 8 7.679 -7.557 -6.725 0.016 +ATOM 17 CA ALA A 9 7.768 -11.453 -5.038 0.008 +ATOM 18 CB ALA A 9 7.472 -11.060 -4.426 0.032 +ATOM 19 CA ALA A 10 6.001 -13.277 -7.859 0.014 +ATOM 20 CB ALA A 10 5.366 -13.277 -8.236 0.019 +TER +ATOM 21 CA ALA B 1 14.508 -10.101 -9.097 0.002 +ATOM 22 CB ALA B 1 15.228 -10.200 -8.973 0.019 +ATOM 23 CA ALA B 2 12.674 -7.238 -7.531 0.013 +ATOM 24 CB ALA B 2 11.945 -7.128 -7.448 0.024 +ATOM 25 CA ALA B 3 14.693 -5.487 -4.733 0.013 +ATOM 26 CB ALA B 3 15.419 -5.529 -4.871 0.016 +ATOM 27 CA ALA B 4 12.634 -2.648 -3.250 0.036 +ATOM 28 CB ALA B 4 11.920 -2.764 -3.283 0.144 +ATOM 29 CA ALA B 5 13.884 -0.024 -0.805 0.016 +ATOM 30 CB ALA B 5 13.939 0.724 -0.738 0.103 +ATOM 31 CA ALA B 6 13.767 -0.323 2.950 0.011 +ATOM 32 CB ALA B 6 13.709 -1.026 3.139 0.055 +ATOM 33 CA ALA B 7 14.114 2.074 5.871 0.014 +ATOM 34 CB ALA B 7 13.897 2.761 5.802 0.124 +ATOM 35 CA ALA B 8 13.751 -0.951 8.225 0.022 +ATOM 36 CB ALA B 8 14.228 -1.123 7.673 0.046 +ATOM 37 CA ALA B 9 16.921 0.382 9.811 0.044 +ATOM 38 CB ALA B 9 17.053 0.191 10.520 0.007 +ATOM 39 CA ALA B 10 20.271 0.636 7.916 0.000 +ATOM 40 CB ALA B 10 20.345 0.761 7.156 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4362.47 ENERGY -1.90463E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.504 -0.006 0.298 0.101 +ATOM 3 CA ALA A 2 3.859 -3.753 0.000 0.002 +ATOM 4 CB ALA A 2 3.513 -4.244 0.527 0.125 +ATOM 5 CA ALA A 3 1.768 -4.027 -3.164 0.006 +ATOM 6 CB ALA A 3 1.000 -3.893 -3.042 0.135 +ATOM 7 CA ALA A 4 4.416 -2.195 -5.102 0.004 +ATOM 8 CB ALA A 4 5.091 -1.894 -5.321 0.031 +ATOM 9 CA ALA A 5 6.949 -4.848 -4.099 0.005 +ATOM 10 CB ALA A 5 6.822 -4.988 -3.360 0.018 +ATOM 11 CA ALA A 6 4.517 -7.641 -4.873 0.012 +ATOM 12 CB ALA A 6 3.854 -7.338 -4.640 0.131 +ATOM 13 CA ALA A 7 3.696 -5.842 -8.145 0.010 +ATOM 14 CB ALA A 7 3.113 -5.353 -8.168 0.089 +ATOM 15 CA ALA A 8 7.357 -5.414 -8.886 0.046 +ATOM 16 CB ALA A 8 7.796 -5.010 -8.456 0.077 +ATOM 17 CA ALA A 9 7.952 -9.070 -7.921 0.022 +ATOM 18 CB ALA A 9 7.557 -9.496 -7.446 0.011 +ATOM 19 CA ALA A 10 6.133 -10.156 -11.021 0.023 +ATOM 20 CB ALA A 10 5.508 -10.362 -11.378 0.022 +TER +ATOM 21 CA ALA B 1 13.548 -6.991 -11.476 0.003 +ATOM 22 CB ALA B 1 14.169 -7.210 -11.755 0.044 +ATOM 23 CA ALA B 2 13.108 -4.465 -8.619 0.020 +ATOM 24 CB ALA B 2 12.427 -4.365 -8.851 0.023 +ATOM 25 CA ALA B 3 14.388 -3.802 -5.131 0.028 +ATOM 26 CB ALA B 3 15.021 -4.043 -4.857 0.027 +ATOM 27 CA ALA B 4 12.823 -1.187 -2.881 0.015 +ATOM 28 CB ALA B 4 12.093 -0.918 -2.943 0.047 +ATOM 29 CA ALA B 5 13.502 0.120 0.628 0.006 +ATOM 30 CB ALA B 5 13.363 0.861 0.735 0.011 +ATOM 31 CA ALA B 6 13.505 -2.539 3.373 0.043 +ATOM 32 CB ALA B 6 13.471 -3.295 3.346 0.108 +ATOM 33 CA ALA B 7 13.308 -1.416 7.061 0.041 +ATOM 34 CB ALA B 7 12.818 -0.866 7.213 0.121 +ATOM 35 CA ALA B 8 14.081 -4.649 8.831 0.008 +ATOM 36 CB ALA B 8 13.959 -5.025 8.195 0.023 +ATOM 37 CA ALA B 9 17.502 -3.752 9.994 0.007 +ATOM 38 CB ALA B 9 17.724 -3.873 10.750 0.025 +ATOM 39 CA ALA B 10 21.167 -2.987 9.321 0.000 +ATOM 40 CB ALA B 10 21.268 -2.580 8.611 0.127 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4371.78 ENERGY -1.53466E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.104 0.575 0.472 0.028 +ATOM 3 CA ALA A 2 3.618 -3.783 0.000 0.035 +ATOM 4 CB ALA A 2 3.454 -3.950 0.675 0.008 +ATOM 5 CA ALA A 3 0.957 -3.895 -2.712 0.019 +ATOM 6 CB ALA A 3 0.238 -3.861 -2.519 0.101 +ATOM 7 CA ALA A 4 3.289 -2.281 -5.147 0.004 +ATOM 8 CB ALA A 4 3.413 -1.554 -5.115 0.066 +ATOM 9 CA ALA A 5 6.040 -4.627 -4.029 0.027 +ATOM 10 CB ALA A 5 6.383 -4.701 -3.419 0.027 +ATOM 11 CA ALA A 6 3.894 -7.557 -5.243 0.001 +ATOM 12 CB ALA A 6 3.392 -7.992 -4.910 0.026 +ATOM 13 CA ALA A 7 3.014 -5.567 -8.353 0.026 +ATOM 14 CB ALA A 7 2.952 -4.959 -8.675 0.079 +ATOM 15 CA ALA A 8 6.655 -4.763 -8.872 0.005 +ATOM 16 CB ALA A 8 6.632 -4.235 -8.403 0.039 +ATOM 17 CA ALA A 9 7.555 -8.365 -8.046 0.011 +ATOM 18 CB ALA A 9 6.977 -8.778 -7.999 0.083 +ATOM 19 CA ALA A 10 6.166 -9.679 -11.361 0.005 +ATOM 20 CB ALA A 10 5.659 -9.333 -11.693 0.024 +TER +ATOM 21 CA ALA B 1 13.097 -6.778 -10.226 0.095 +ATOM 22 CB ALA B 1 13.760 -6.473 -10.351 0.199 +ATOM 23 CA ALA B 2 11.847 -3.861 -8.136 0.001 +ATOM 24 CB ALA B 2 11.213 -4.078 -7.969 0.023 +ATOM 25 CA ALA B 3 14.004 -2.645 -5.269 0.011 +ATOM 26 CB ALA B 3 14.586 -2.318 -5.667 0.072 +ATOM 27 CA ALA B 4 11.874 -0.985 -2.666 0.024 +ATOM 28 CB ALA B 4 11.210 -1.337 -2.609 0.090 +ATOM 29 CA ALA B 5 12.974 -0.359 0.924 0.013 +ATOM 30 CB ALA B 5 12.831 0.401 0.904 0.006 +ATOM 31 CA ALA B 6 13.047 -2.913 3.731 0.009 +ATOM 32 CB ALA B 6 13.805 -2.789 3.738 0.088 +ATOM 33 CA ALA B 7 12.169 -1.899 7.321 0.026 +ATOM 34 CB ALA B 7 11.824 -1.963 7.935 0.030 +ATOM 35 CA ALA B 8 14.214 -4.870 8.674 0.013 +ATOM 36 CB ALA B 8 14.667 -5.002 8.167 0.024 +ATOM 37 CA ALA B 9 17.309 -3.299 10.262 0.031 +ATOM 38 CB ALA B 9 16.772 -2.857 10.588 0.027 +ATOM 39 CA ALA B 10 20.499 -5.194 9.669 0.000 +ATOM 40 CB ALA B 10 20.633 -4.454 9.941 0.218 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4381.43 ENERGY -1.60978E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.323 0.489 0.215 0.007 +ATOM 3 CA ALA A 2 4.112 -3.797 0.000 0.032 +ATOM 4 CB ALA A 2 3.966 -4.462 0.213 0.013 +ATOM 5 CA ALA A 3 1.065 -4.206 -2.228 0.008 +ATOM 6 CB ALA A 3 0.421 -3.737 -2.059 0.035 +ATOM 7 CA ALA A 4 3.058 -2.812 -5.167 0.022 +ATOM 8 CB ALA A 4 3.146 -2.092 -5.222 0.005 +ATOM 9 CA ALA A 5 6.212 -4.564 -4.020 0.060 +ATOM 10 CB ALA A 5 6.499 -4.453 -3.392 0.004 +ATOM 11 CA ALA A 6 4.480 -7.939 -3.999 0.082 +ATOM 12 CB ALA A 6 3.898 -8.000 -3.519 0.044 +ATOM 13 CA ALA A 7 3.008 -6.914 -7.303 0.009 +ATOM 14 CB ALA A 7 2.638 -6.275 -7.376 0.008 +ATOM 15 CA ALA A 8 6.434 -5.756 -8.232 0.011 +ATOM 16 CB ALA A 8 6.778 -5.204 -7.905 0.006 +ATOM 17 CA ALA A 9 7.736 -9.255 -7.433 0.067 +ATOM 18 CB ALA A 9 7.579 -9.338 -6.716 0.119 +ATOM 19 CA ALA A 10 6.844 -10.508 -10.889 0.018 +ATOM 20 CB ALA A 10 6.424 -10.370 -11.447 0.002 +TER +ATOM 21 CA ALA B 1 13.760 -7.759 -10.071 0.051 +ATOM 22 CB ALA B 1 13.965 -7.272 -10.508 0.022 +ATOM 23 CA ALA B 2 12.547 -5.223 -7.408 0.008 +ATOM 24 CB ALA B 2 12.299 -5.769 -6.815 0.034 +ATOM 25 CA ALA B 3 14.144 -2.706 -5.068 0.009 +ATOM 26 CB ALA B 3 14.249 -2.082 -5.447 0.101 +ATOM 27 CA ALA B 4 11.689 -1.491 -2.386 0.017 +ATOM 28 CB ALA B 4 11.464 -2.251 -2.573 0.102 +ATOM 29 CA ALA B 5 11.951 0.397 0.817 0.018 +ATOM 30 CB ALA B 5 11.571 0.918 1.186 0.017 +ATOM 31 CA ALA B 6 13.586 -1.782 3.499 0.004 +ATOM 32 CB ALA B 6 14.328 -1.830 3.470 0.010 +ATOM 33 CA ALA B 7 13.047 -0.970 7.167 0.033 +ATOM 34 CB ALA B 7 12.441 -0.737 7.425 0.037 +ATOM 35 CA ALA B 8 14.523 -2.999 10.002 0.026 +ATOM 36 CB ALA B 8 14.806 -3.661 9.915 0.069 +ATOM 37 CA ALA B 9 18.073 -2.139 11.058 0.000 +ATOM 38 CB ALA B 9 17.641 -1.550 11.311 0.017 +ATOM 39 CA ALA B 10 21.453 -3.810 10.839 0.000 +ATOM 40 CB ALA B 10 21.209 -3.360 11.385 0.082 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4388.00 ENERGY -2.14330E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.000 +ATOM 2 CB ALA A 1 4.468 0.266 0.313 0.023 +ATOM 3 CA ALA A 2 3.818 -3.780 0.000 0.009 +ATOM 4 CB ALA A 2 4.136 -4.096 0.566 0.026 +ATOM 5 CA ALA A 3 0.785 -3.944 -2.276 0.023 +ATOM 6 CB ALA A 3 0.181 -3.539 -2.316 0.001 +ATOM 7 CA ALA A 4 2.674 -2.535 -5.227 0.010 +ATOM 8 CB ALA A 4 2.545 -1.813 -5.324 0.017 +ATOM 9 CA ALA A 5 5.745 -4.474 -4.076 0.004 +ATOM 10 CB ALA A 5 6.311 -4.690 -3.647 0.061 +ATOM 11 CA ALA A 6 3.423 -7.469 -4.450 0.017 +ATOM 12 CB ALA A 6 2.717 -7.316 -4.213 0.041 +ATOM 13 CA ALA A 7 2.806 -6.696 -8.087 0.013 +ATOM 14 CB ALA A 7 2.266 -6.522 -8.489 0.086 +ATOM 15 CA ALA A 8 6.514 -6.446 -8.777 0.041 +ATOM 16 CB ALA A 8 7.166 -6.099 -8.544 0.002 +ATOM 17 CA ALA A 9 7.022 -10.060 -7.618 0.028 +ATOM 18 CB ALA A 9 6.552 -10.168 -7.024 0.067 +ATOM 19 CA ALA A 10 7.070 -11.242 -11.235 0.007 +ATOM 20 CB ALA A 10 6.515 -11.011 -11.685 0.020 +TER +ATOM 21 CA ALA B 1 13.108 -7.557 -9.952 0.044 +ATOM 22 CB ALA B 1 13.639 -7.247 -10.312 0.023 +ATOM 23 CA ALA B 2 11.584 -5.494 -7.194 0.008 +ATOM 24 CB ALA B 2 11.169 -5.776 -6.629 0.048 +ATOM 25 CA ALA B 3 13.311 -2.466 -5.789 0.021 +ATOM 26 CB ALA B 3 13.730 -1.865 -6.098 0.020 +ATOM 27 CA ALA B 4 11.479 -1.970 -2.434 0.015 +ATOM 28 CB ALA B 4 11.547 -2.714 -2.365 0.090 +ATOM 29 CA ALA B 5 12.301 -0.111 0.745 0.055 +ATOM 30 CB ALA B 5 11.745 0.317 0.852 0.027 +ATOM 31 CA ALA B 6 13.178 -1.807 4.064 0.017 +ATOM 32 CB ALA B 6 13.738 -2.158 4.187 0.120 +ATOM 33 CA ALA B 7 12.806 -0.847 7.699 0.020 +ATOM 34 CB ALA B 7 12.146 -0.561 7.920 0.041 +ATOM 35 CA ALA B 8 14.609 -2.873 10.421 0.029 +ATOM 36 CB ALA B 8 14.681 -3.533 9.974 0.103 +ATOM 37 CA ALA B 9 17.868 -1.319 11.593 0.018 +ATOM 38 CB ALA B 9 18.270 -0.792 12.039 0.181 +ATOM 39 CA ALA B 10 21.360 -2.775 10.980 0.000 +ATOM 40 CB ALA B 10 21.596 -3.459 10.752 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4396.88 ENERGY -1.51839E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.375 0.437 0.236 0.013 +ATOM 3 CA ALA A 2 3.893 -3.775 0.000 0.009 +ATOM 4 CB ALA A 2 3.847 -4.290 0.546 0.010 +ATOM 5 CA ALA A 3 1.017 -3.824 -2.491 0.003 +ATOM 6 CB ALA A 3 0.415 -3.553 -2.174 0.051 +ATOM 7 CA ALA A 4 3.411 -2.777 -5.279 0.002 +ATOM 8 CB ALA A 4 3.890 -2.212 -5.513 0.148 +ATOM 9 CA ALA A 5 5.805 -5.459 -4.241 0.025 +ATOM 10 CB ALA A 5 6.497 -5.349 -3.850 0.058 +ATOM 11 CA ALA A 6 2.947 -7.916 -4.465 0.012 +ATOM 12 CB ALA A 6 2.241 -7.826 -4.280 0.023 +ATOM 13 CA ALA A 7 2.726 -7.340 -8.228 0.011 +ATOM 14 CB ALA A 7 2.450 -7.041 -8.877 0.007 +ATOM 15 CA ALA A 8 6.417 -7.698 -8.797 0.011 +ATOM 16 CB ALA A 8 6.944 -7.232 -8.480 0.035 +ATOM 17 CA ALA A 9 6.466 -11.061 -7.066 0.019 +ATOM 18 CB ALA A 9 5.879 -11.382 -6.737 0.017 +ATOM 19 CA ALA A 10 7.278 -12.990 -10.234 0.010 +ATOM 20 CB ALA A 10 6.962 -13.279 -10.767 0.010 +TER +ATOM 21 CA ALA B 1 12.995 -7.817 -10.244 0.044 +ATOM 22 CB ALA B 1 12.949 -7.259 -10.780 0.052 +ATOM 23 CA ALA B 2 11.530 -5.893 -7.229 0.023 +ATOM 24 CB ALA B 2 11.554 -6.340 -6.646 0.008 +ATOM 25 CA ALA B 3 13.409 -3.459 -4.956 0.018 +ATOM 26 CB ALA B 3 13.913 -2.992 -5.096 0.029 +ATOM 27 CA ALA B 4 11.093 -2.524 -1.999 0.049 +ATOM 28 CB ALA B 4 10.540 -2.787 -1.691 0.049 +ATOM 29 CA ALA B 5 12.011 -0.838 1.266 0.023 +ATOM 30 CB ALA B 5 11.904 -0.086 1.320 0.055 +ATOM 31 CA ALA B 6 13.126 -2.228 4.657 0.036 +ATOM 32 CB ALA B 6 13.621 -2.753 4.703 0.043 +ATOM 33 CA ALA B 7 13.696 0.339 7.340 0.008 +ATOM 34 CB ALA B 7 13.224 0.742 7.774 0.100 +ATOM 35 CA ALA B 8 15.422 -1.317 10.398 0.021 +ATOM 36 CB ALA B 8 16.021 -1.564 9.982 0.089 +ATOM 37 CA ALA B 9 18.492 -0.114 12.286 0.074 +ATOM 38 CB ALA B 9 18.125 0.442 12.770 0.042 +ATOM 39 CA ALA B 10 21.497 -1.871 10.643 0.000 +ATOM 40 CB ALA B 10 20.840 -2.111 10.419 0.011 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4404.11 ENERGY -1.74797E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.193 0.261 0.630 0.043 +ATOM 3 CA ALA A 2 4.024 -3.805 0.000 0.033 +ATOM 4 CB ALA A 2 3.989 -4.398 0.499 0.064 +ATOM 5 CA ALA A 3 1.335 -3.956 -2.659 0.021 +ATOM 6 CB ALA A 3 0.763 -3.503 -2.912 0.009 +ATOM 7 CA ALA A 4 4.035 -3.573 -5.291 0.009 +ATOM 8 CB ALA A 4 4.272 -2.898 -5.082 0.152 +ATOM 9 CA ALA A 5 6.040 -6.308 -3.502 0.014 +ATOM 10 CB ALA A 5 6.582 -5.950 -3.103 0.026 +ATOM 11 CA ALA A 6 2.932 -8.509 -3.538 0.025 +ATOM 12 CB ALA A 6 2.355 -8.238 -3.240 0.004 +ATOM 13 CA ALA A 7 2.676 -7.905 -7.247 0.004 +ATOM 14 CB ALA A 7 2.429 -7.229 -7.390 0.015 +ATOM 15 CA ALA A 8 6.399 -8.634 -7.809 0.004 +ATOM 16 CB ALA A 8 6.943 -8.247 -7.468 0.007 +ATOM 17 CA ALA A 9 6.004 -11.806 -5.618 0.002 +ATOM 18 CB ALA A 9 5.350 -11.742 -5.236 0.014 +ATOM 19 CA ALA A 10 6.824 -14.044 -8.572 0.032 +ATOM 20 CB ALA A 10 6.337 -13.959 -9.158 0.018 +TER +ATOM 21 CA ALA B 1 13.234 -7.906 -9.679 0.013 +ATOM 22 CB ALA B 1 13.509 -7.256 -9.983 0.049 +ATOM 23 CA ALA B 2 11.706 -6.442 -6.543 0.018 +ATOM 24 CB ALA B 2 11.237 -6.929 -6.238 0.042 +ATOM 25 CA ALA B 3 12.866 -4.364 -3.703 0.022 +ATOM 26 CB ALA B 3 13.350 -3.920 -3.326 0.026 +ATOM 27 CA ALA B 4 10.555 -3.009 -0.898 0.001 +ATOM 28 CB ALA B 4 10.100 -3.501 -0.429 0.176 +ATOM 29 CA ALA B 5 11.495 -0.596 1.888 0.016 +ATOM 30 CB ALA B 5 11.024 -0.005 1.978 0.094 +ATOM 31 CA ALA B 6 13.246 -1.363 5.134 0.022 +ATOM 32 CB ALA B 6 13.570 -1.992 4.915 0.016 +ATOM 33 CA ALA B 7 14.644 1.301 7.318 0.025 +ATOM 34 CB ALA B 7 14.396 1.816 6.958 0.085 +ATOM 35 CA ALA B 8 15.437 0.142 10.909 0.010 +ATOM 36 CB ALA B 8 15.600 -0.586 10.866 0.065 +ATOM 37 CA ALA B 9 18.603 1.368 12.516 0.016 +ATOM 38 CB ALA B 9 18.489 1.661 13.102 0.061 +ATOM 39 CA ALA B 10 21.928 -0.208 11.926 0.000 +ATOM 40 CB ALA B 10 21.866 -0.090 11.229 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4410.18 ENERGY -2.00223E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.355 0.539 0.242 0.009 +ATOM 3 CA ALA A 2 3.830 -3.795 0.000 0.025 +ATOM 4 CB ALA A 2 3.375 -4.254 0.336 0.063 +ATOM 5 CA ALA A 3 1.458 -3.738 -3.003 0.012 +ATOM 6 CB ALA A 3 1.023 -3.190 -3.257 0.015 +ATOM 7 CA ALA A 4 4.515 -3.886 -5.263 0.002 +ATOM 8 CB ALA A 4 5.111 -3.930 -5.716 0.030 +ATOM 9 CA ALA A 5 6.313 -6.181 -2.823 0.023 +ATOM 10 CB ALA A 5 6.411 -6.108 -2.086 0.007 +ATOM 11 CA ALA A 6 3.235 -8.420 -2.712 0.052 +ATOM 12 CB ALA A 6 2.727 -7.954 -2.366 0.020 +ATOM 13 CA ALA A 7 2.461 -7.775 -6.368 0.026 +ATOM 14 CB ALA A 7 2.343 -7.126 -6.679 0.016 +ATOM 15 CA ALA A 8 6.051 -8.800 -7.079 0.023 +ATOM 16 CB ALA A 8 6.598 -8.346 -6.991 0.009 +ATOM 17 CA ALA A 9 5.944 -11.842 -4.735 0.002 +ATOM 18 CB ALA A 9 5.421 -11.731 -4.309 0.022 +ATOM 19 CA ALA A 10 6.090 -14.172 -7.805 0.044 +ATOM 20 CB ALA A 10 5.505 -14.398 -8.155 0.099 +TER +ATOM 21 CA ALA B 1 13.726 -7.527 -8.469 0.033 +ATOM 22 CB ALA B 1 14.108 -6.961 -8.793 0.072 +ATOM 23 CA ALA B 2 11.335 -6.509 -5.676 0.016 +ATOM 24 CB ALA B 2 10.809 -6.958 -5.386 0.002 +ATOM 25 CA ALA B 3 12.172 -4.016 -2.953 0.085 +ATOM 26 CB ALA B 3 12.478 -3.675 -3.444 0.022 +ATOM 27 CA ALA B 4 10.014 -3.491 0.252 0.001 +ATOM 28 CB ALA B 4 9.693 -4.078 0.476 0.026 +ATOM 29 CA ALA B 5 11.172 -0.221 1.914 0.052 +ATOM 30 CB ALA B 5 10.931 0.415 1.725 0.051 +ATOM 31 CA ALA B 6 13.273 -0.243 5.029 0.049 +ATOM 32 CB ALA B 6 13.675 -0.849 5.223 0.019 +ATOM 33 CA ALA B 7 14.880 2.358 7.287 0.029 +ATOM 34 CB ALA B 7 14.632 2.862 7.654 0.021 +ATOM 35 CA ALA B 8 15.665 0.989 10.833 0.011 +ATOM 36 CB ALA B 8 15.973 0.213 10.757 0.049 +ATOM 37 CA ALA B 9 18.547 2.920 12.389 0.033 +ATOM 38 CB ALA B 9 18.579 2.751 13.154 0.100 +ATOM 39 CA ALA B 10 22.229 2.485 12.427 0.000 +ATOM 40 CB ALA B 10 22.645 2.338 11.820 0.127 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4420.18 ENERGY -2.20678E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.376 0.463 0.255 0.024 +ATOM 3 CA ALA A 2 3.913 -3.794 0.000 0.006 +ATOM 4 CB ALA A 2 3.612 -4.288 0.440 0.048 +ATOM 5 CA ALA A 3 1.758 -3.743 -3.082 0.019 +ATOM 6 CB ALA A 3 1.121 -3.365 -3.267 0.004 +ATOM 7 CA ALA A 4 4.918 -3.330 -5.184 0.009 +ATOM 8 CB ALA A 4 5.588 -3.011 -5.232 0.015 +ATOM 9 CA ALA A 5 6.327 -6.353 -3.376 0.006 +ATOM 10 CB ALA A 5 6.737 -6.373 -2.747 0.013 +ATOM 11 CA ALA A 6 3.014 -8.164 -3.669 0.014 +ATOM 12 CB ALA A 6 2.342 -7.902 -3.390 0.063 +ATOM 13 CA ALA A 7 2.824 -7.497 -7.383 0.009 +ATOM 14 CB ALA A 7 2.553 -7.251 -8.011 0.047 +ATOM 15 CA ALA A 8 6.621 -8.206 -7.556 0.011 +ATOM 16 CB ALA A 8 6.805 -7.517 -7.363 0.069 +ATOM 17 CA ALA A 9 6.117 -11.767 -6.412 0.027 +ATOM 18 CB ALA A 9 6.098 -12.176 -5.761 0.080 +ATOM 19 CA ALA A 10 4.812 -12.538 -9.932 0.009 +ATOM 20 CB ALA A 10 4.200 -12.522 -10.358 0.046 +TER +ATOM 21 CA ALA B 1 12.574 -6.814 -8.979 0.050 +ATOM 22 CB ALA B 1 12.689 -6.319 -9.454 0.065 +ATOM 23 CA ALA B 2 11.020 -5.855 -5.658 0.011 +ATOM 24 CB ALA B 2 10.544 -6.182 -5.289 0.044 +ATOM 25 CA ALA B 3 11.736 -3.723 -2.532 0.007 +ATOM 26 CB ALA B 3 12.053 -3.406 -3.158 0.046 +ATOM 27 CA ALA B 4 9.541 -3.226 0.501 0.004 +ATOM 28 CB ALA B 4 9.601 -3.729 1.087 0.013 +ATOM 29 CA ALA B 5 10.399 -0.823 3.465 0.003 +ATOM 30 CB ALA B 5 10.272 -0.413 4.010 0.087 +ATOM 31 CA ALA B 6 13.165 -1.669 5.978 0.020 +ATOM 32 CB ALA B 6 13.755 -2.138 5.725 0.007 +ATOM 33 CA ALA B 7 14.196 0.397 9.035 0.044 +ATOM 34 CB ALA B 7 13.730 0.824 9.518 0.108 +ATOM 35 CA ALA B 8 17.634 -0.298 10.635 0.037 +ATOM 36 CB ALA B 8 18.344 -0.331 10.545 0.231 +ATOM 37 CA ALA B 9 18.801 0.727 14.020 0.010 +ATOM 38 CB ALA B 9 18.378 0.428 14.615 0.036 +ATOM 39 CA ALA B 10 22.306 2.126 14.174 0.000 +ATOM 40 CB ALA B 10 22.846 2.095 13.544 0.060 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4430.18 ENERGY -2.06773E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.211 0.106 0.631 0.005 +ATOM 3 CA ALA A 2 4.100 -3.809 0.000 0.027 +ATOM 4 CB ALA A 2 3.815 -4.183 0.553 0.028 +ATOM 5 CA ALA A 3 1.620 -4.098 -2.833 0.005 +ATOM 6 CB ALA A 3 1.011 -3.640 -2.933 0.016 +ATOM 7 CA ALA A 4 4.399 -3.774 -5.337 0.011 +ATOM 8 CB ALA A 4 4.569 -3.072 -5.522 0.012 +ATOM 9 CA ALA A 5 6.053 -6.888 -3.857 0.018 +ATOM 10 CB ALA A 5 6.303 -7.133 -3.199 0.007 +ATOM 11 CA ALA A 6 3.265 -8.944 -5.266 0.006 +ATOM 12 CB ALA A 6 2.539 -8.975 -5.051 0.061 +ATOM 13 CA ALA A 7 3.411 -6.735 -8.380 0.003 +ATOM 14 CB ALA A 7 3.069 -6.095 -8.416 0.057 +ATOM 15 CA ALA A 8 6.910 -8.173 -9.166 0.025 +ATOM 16 CB ALA A 8 7.588 -7.991 -9.195 0.042 +ATOM 17 CA ALA A 9 5.548 -11.671 -8.397 0.021 +ATOM 18 CB ALA A 9 4.987 -11.592 -7.919 0.028 +ATOM 19 CA ALA A 10 4.699 -12.159 -12.104 0.016 +ATOM 20 CB ALA A 10 3.987 -11.884 -12.307 0.137 +TER +ATOM 21 CA ALA B 1 11.483 -6.090 -8.734 0.032 +ATOM 22 CB ALA B 1 11.555 -5.371 -8.948 0.049 +ATOM 23 CA ALA B 2 10.586 -5.859 -4.969 0.012 +ATOM 24 CB ALA B 2 10.554 -6.184 -4.372 0.105 +ATOM 25 CA ALA B 3 11.750 -2.936 -2.857 0.016 +ATOM 26 CB ALA B 3 11.667 -2.241 -3.307 0.043 +ATOM 27 CA ALA B 4 9.927 -4.178 0.205 0.019 +ATOM 28 CB ALA B 4 9.827 -4.909 0.430 0.059 +ATOM 29 CA ALA B 5 10.587 -2.557 3.599 0.041 +ATOM 30 CB ALA B 5 10.189 -2.311 4.209 0.054 +ATOM 31 CA ALA B 6 13.560 -2.912 5.961 0.026 +ATOM 32 CB ALA B 6 13.922 -2.385 5.608 0.023 +ATOM 33 CA ALA B 7 14.471 -2.807 9.599 0.026 +ATOM 34 CB ALA B 7 14.506 -3.528 10.002 0.035 +ATOM 35 CA ALA B 8 17.729 -1.237 10.851 0.042 +ATOM 36 CB ALA B 8 17.991 -0.551 10.723 0.175 +ATOM 37 CA ALA B 9 19.178 -0.606 14.241 0.006 +ATOM 38 CB ALA B 9 18.687 -1.013 14.560 0.031 +ATOM 39 CA ALA B 10 22.538 0.216 15.817 0.000 +ATOM 40 CB ALA B 10 23.017 0.565 16.144 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4440.18 ENERGY -2.10138E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.100 0.316 0.635 0.059 +ATOM 3 CA ALA A 2 3.883 -3.818 0.000 0.007 +ATOM 4 CB ALA A 2 3.968 -4.230 0.614 0.005 +ATOM 5 CA ALA A 3 1.763 -3.993 -3.148 0.026 +ATOM 6 CB ALA A 3 1.126 -3.715 -3.389 0.050 +ATOM 7 CA ALA A 4 4.768 -3.057 -5.275 0.022 +ATOM 8 CB ALA A 4 5.222 -2.553 -5.144 0.019 +ATOM 9 CA ALA A 5 5.972 -6.655 -4.845 0.005 +ATOM 10 CB ALA A 5 6.417 -6.864 -4.287 0.041 +ATOM 11 CA ALA A 6 2.484 -7.879 -5.638 0.013 +ATOM 12 CB ALA A 6 1.862 -7.588 -5.436 0.060 +ATOM 13 CA ALA A 7 3.106 -6.417 -9.137 0.014 +ATOM 14 CB ALA A 7 2.843 -5.805 -9.386 0.047 +ATOM 15 CA ALA A 8 6.467 -8.235 -9.234 0.011 +ATOM 16 CB ALA A 8 6.980 -7.882 -8.835 0.016 +ATOM 17 CA ALA A 9 4.773 -11.736 -9.475 0.009 +ATOM 18 CB ALA A 9 3.963 -11.666 -9.496 0.027 +ATOM 19 CA ALA A 10 5.714 -11.954 -13.168 0.061 +ATOM 20 CB ALA A 10 5.407 -11.929 -13.869 0.003 +TER +ATOM 21 CA ALA B 1 10.885 -5.106 -9.183 0.039 +ATOM 22 CB ALA B 1 10.757 -4.339 -9.188 0.062 +ATOM 23 CA ALA B 2 10.481 -5.456 -5.441 0.009 +ATOM 24 CB ALA B 2 11.015 -5.695 -4.960 0.005 +ATOM 25 CA ALA B 3 10.629 -2.547 -3.072 0.043 +ATOM 26 CB ALA B 3 10.181 -2.009 -2.709 0.081 +ATOM 27 CA ALA B 4 11.112 -4.509 0.219 0.098 +ATOM 28 CB ALA B 4 11.528 -5.151 0.093 0.071 +ATOM 29 CA ALA B 5 11.471 -3.525 3.894 0.020 +ATOM 30 CB ALA B 5 11.264 -3.816 4.563 0.086 +ATOM 31 CA ALA B 6 14.977 -3.139 5.609 0.016 +ATOM 32 CB ALA B 6 15.244 -2.748 5.077 0.017 +ATOM 33 CA ALA B 7 14.987 -1.893 9.192 0.051 +ATOM 34 CB ALA B 7 14.628 -2.237 9.782 0.005 +ATOM 35 CA ALA B 8 18.298 -1.695 11.031 0.036 +ATOM 36 CB ALA B 8 18.785 -1.104 10.871 0.017 +ATOM 37 CA ALA B 9 18.631 -1.529 14.803 0.017 +ATOM 38 CB ALA B 9 18.835 -2.191 15.078 0.092 +ATOM 39 CA ALA B 10 21.701 0.707 15.735 0.000 +ATOM 40 CB ALA B 10 21.775 1.486 15.827 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4450.18 ENERGY -2.36034E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.291 0.085 0.559 0.049 +ATOM 3 CA ALA A 2 3.848 -3.806 0.000 0.003 +ATOM 4 CB ALA A 2 3.558 -4.301 0.475 0.032 +ATOM 5 CA ALA A 3 1.668 -4.027 -3.122 0.036 +ATOM 6 CB ALA A 3 1.129 -3.643 -3.251 0.007 +ATOM 7 CA ALA A 4 4.781 -4.564 -5.300 0.034 +ATOM 8 CB ALA A 4 5.490 -4.331 -5.295 0.092 +ATOM 9 CA ALA A 5 5.667 -7.507 -3.119 0.013 +ATOM 10 CB ALA A 5 5.922 -7.561 -2.386 0.058 +ATOM 11 CA ALA A 6 2.147 -8.904 -3.521 0.011 +ATOM 12 CB ALA A 6 1.696 -8.379 -3.123 0.019 +ATOM 13 CA ALA A 7 2.458 -8.459 -7.242 0.003 +ATOM 14 CB ALA A 7 2.095 -7.833 -7.193 0.095 +ATOM 15 CA ALA A 8 5.955 -9.887 -7.175 0.013 +ATOM 16 CB ALA A 8 6.509 -9.619 -6.737 0.015 +ATOM 17 CA ALA A 9 4.622 -13.418 -7.000 0.018 +ATOM 18 CB ALA A 9 3.982 -13.601 -6.698 0.080 +ATOM 19 CA ALA A 10 6.791 -14.598 -9.939 0.004 +ATOM 20 CB ALA A 10 6.623 -14.960 -10.623 0.034 +TER +ATOM 21 CA ALA B 1 9.564 -5.392 -8.818 0.075 +ATOM 22 CB ALA B 1 8.872 -5.218 -8.449 0.035 +ATOM 23 CA ALA B 2 10.796 -6.064 -5.304 0.019 +ATOM 24 CB ALA B 2 11.512 -6.349 -5.245 0.004 +ATOM 25 CA ALA B 3 10.348 -4.278 -1.954 0.046 +ATOM 26 CB ALA B 3 9.669 -4.285 -1.611 0.065 +ATOM 27 CA ALA B 4 11.557 -4.844 1.527 0.015 +ATOM 28 CB ALA B 4 12.052 -5.351 1.804 0.007 +ATOM 29 CA ALA B 5 12.349 -2.055 3.981 0.038 +ATOM 30 CB ALA B 5 11.763 -1.898 4.493 0.042 +ATOM 31 CA ALA B 6 15.537 -1.337 5.850 0.033 +ATOM 32 CB ALA B 6 16.052 -1.413 5.402 0.055 +ATOM 33 CA ALA B 7 15.827 1.008 8.869 0.005 +ATOM 34 CB ALA B 7 15.183 0.796 9.343 0.071 +ATOM 35 CA ALA B 8 18.782 1.984 10.954 0.051 +ATOM 36 CB ALA B 8 19.095 1.824 10.272 0.028 +ATOM 37 CA ALA B 9 18.871 4.764 13.581 0.011 +ATOM 38 CB ALA B 9 18.143 4.993 13.767 0.078 +ATOM 39 CA ALA B 10 21.721 5.163 16.143 0.000 +ATOM 40 CB ALA B 10 21.790 5.353 16.818 0.076 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4459.64 ENERGY -2.19824E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.271 0.224 0.521 0.017 +ATOM 3 CA ALA A 2 4.039 -3.813 0.000 0.037 +ATOM 4 CB ALA A 2 3.763 -4.260 0.548 0.045 +ATOM 5 CA ALA A 3 1.939 -3.987 -3.164 0.015 +ATOM 6 CB ALA A 3 1.577 -3.388 -3.256 0.055 +ATOM 7 CA ALA A 4 5.123 -4.032 -5.307 0.036 +ATOM 8 CB ALA A 4 5.449 -3.413 -5.648 0.036 +ATOM 9 CA ALA A 5 6.391 -6.882 -3.165 0.007 +ATOM 10 CB ALA A 5 6.479 -6.893 -2.420 0.014 +ATOM 11 CA ALA A 6 3.010 -8.718 -3.170 0.010 +ATOM 12 CB ALA A 6 2.575 -8.839 -2.525 0.007 +ATOM 13 CA ALA A 7 2.608 -8.153 -6.891 0.009 +ATOM 14 CB ALA A 7 2.807 -7.473 -7.083 0.039 +ATOM 15 CA ALA A 8 6.351 -8.897 -7.465 0.003 +ATOM 16 CB ALA A 8 6.735 -8.836 -6.822 0.045 +ATOM 17 CA ALA A 9 5.856 -12.434 -6.234 0.003 +ATOM 18 CB ALA A 9 5.196 -12.242 -5.949 0.151 +ATOM 19 CA ALA A 10 7.386 -13.791 -9.426 0.009 +ATOM 20 CB ALA A 10 7.210 -14.071 -10.134 0.017 +TER +ATOM 21 CA ALA B 1 9.705 -5.604 -8.029 0.031 +ATOM 22 CB ALA B 1 8.947 -5.524 -7.904 0.053 +ATOM 23 CA ALA B 2 10.641 -5.778 -4.373 0.057 +ATOM 24 CB ALA B 2 10.888 -6.540 -4.249 0.017 +ATOM 25 CA ALA B 3 11.158 -3.352 -1.540 0.026 +ATOM 26 CB ALA B 3 10.460 -3.007 -1.573 0.077 +ATOM 27 CA ALA B 4 13.155 -3.995 1.661 0.010 +ATOM 28 CB ALA B 4 13.495 -4.430 1.177 0.056 +ATOM 29 CA ALA B 5 13.660 -1.509 4.399 0.003 +ATOM 30 CB ALA B 5 12.985 -1.506 4.555 0.180 +ATOM 31 CA ALA B 6 16.158 -1.107 7.293 0.017 +ATOM 32 CB ALA B 6 16.866 -0.961 7.160 0.025 +ATOM 33 CA ALA B 7 17.082 2.240 8.756 0.005 +ATOM 34 CB ALA B 7 16.610 2.791 8.580 0.018 +ATOM 35 CA ALA B 8 19.494 3.368 11.439 0.049 +ATOM 36 CB ALA B 8 19.904 2.844 11.170 0.085 +ATOM 37 CA ALA B 9 19.197 6.626 13.205 0.005 +ATOM 38 CB ALA B 9 18.626 7.066 13.470 0.052 +ATOM 39 CA ALA B 10 21.634 5.494 16.038 0.000 +ATOM 40 CB ALA B 10 21.135 5.817 16.453 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4464.50 ENERGY -3.18414E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.061 +ATOM 2 CB ALA A 1 4.276 0.165 0.508 0.062 +ATOM 3 CA ALA A 2 3.828 -3.829 0.000 0.045 +ATOM 4 CB ALA A 2 3.466 -4.259 0.484 0.051 +ATOM 5 CA ALA A 3 1.360 -3.978 -2.952 0.073 +ATOM 6 CB ALA A 3 0.801 -3.642 -3.301 0.013 +ATOM 7 CA ALA A 4 4.277 -3.426 -5.295 0.006 +ATOM 8 CB ALA A 4 4.817 -3.033 -5.003 0.132 +ATOM 9 CA ALA A 5 6.119 -6.211 -3.424 0.015 +ATOM 10 CB ALA A 5 6.564 -6.085 -2.859 0.052 +ATOM 11 CA ALA A 6 2.921 -8.193 -3.638 0.026 +ATOM 12 CB ALA A 6 2.222 -7.836 -3.521 0.027 +ATOM 13 CA ALA A 7 2.683 -7.584 -7.418 0.021 +ATOM 14 CB ALA A 7 2.292 -7.009 -7.737 0.010 +ATOM 15 CA ALA A 8 6.390 -8.263 -7.814 0.014 +ATOM 16 CB ALA A 8 6.972 -7.896 -7.692 0.009 +ATOM 17 CA ALA A 9 5.626 -11.840 -6.764 0.018 +ATOM 18 CB ALA A 9 4.879 -12.010 -6.605 0.019 +ATOM 19 CA ALA A 10 7.294 -13.214 -9.907 0.006 +ATOM 20 CB ALA A 10 7.116 -13.561 -10.494 0.015 +TER +ATOM 21 CA ALA B 1 9.740 -4.585 -7.405 0.016 +ATOM 22 CB ALA B 1 9.214 -4.031 -7.260 0.033 +ATOM 23 CA ALA B 2 10.924 -5.724 -3.985 0.001 +ATOM 24 CB ALA B 2 11.519 -6.080 -3.663 0.028 +ATOM 25 CA ALA B 3 11.304 -2.643 -1.721 0.035 +ATOM 26 CB ALA B 3 10.553 -2.522 -1.647 0.049 +ATOM 27 CA ALA B 4 13.345 -3.571 1.370 0.003 +ATOM 28 CB ALA B 4 13.928 -3.947 1.631 0.021 +ATOM 29 CA ALA B 5 14.701 -1.210 4.054 0.058 +ATOM 30 CB ALA B 5 14.267 -0.715 4.210 0.099 +ATOM 31 CA ALA B 6 16.048 -1.387 7.562 0.038 +ATOM 32 CB ALA B 6 16.641 -1.464 7.138 0.003 +ATOM 33 CA ALA B 7 16.689 2.162 8.786 0.049 +ATOM 34 CB ALA B 7 16.283 2.727 9.013 0.107 +ATOM 35 CA ALA B 8 18.470 2.614 12.111 0.018 +ATOM 36 CB ALA B 8 19.126 2.292 12.326 0.030 +ATOM 37 CA ALA B 9 19.295 6.190 13.138 0.011 +ATOM 38 CB ALA B 9 18.649 6.622 13.141 0.069 +ATOM 39 CA ALA B 10 21.182 4.826 16.251 0.000 +ATOM 40 CB ALA B 10 21.176 4.765 17.046 0.024 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4471.27 ENERGY -2.38533E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.135 0.219 0.749 0.066 +ATOM 3 CA ALA A 2 3.779 -3.839 0.000 0.007 +ATOM 4 CB ALA A 2 3.280 -4.417 0.159 0.157 +ATOM 5 CA ALA A 3 1.669 -3.947 -3.159 0.013 +ATOM 6 CB ALA A 3 1.120 -3.494 -3.410 0.078 +ATOM 7 CA ALA A 4 4.790 -4.425 -5.358 0.034 +ATOM 8 CB ALA A 4 5.319 -3.887 -5.448 0.076 +ATOM 9 CA ALA A 5 6.619 -6.252 -2.608 0.034 +ATOM 10 CB ALA A 5 7.072 -5.968 -2.050 0.061 +ATOM 11 CA ALA A 6 3.795 -8.835 -2.574 0.013 +ATOM 12 CB ALA A 6 3.414 -8.577 -1.969 0.030 +ATOM 13 CA ALA A 7 3.782 -8.701 -6.371 0.033 +ATOM 14 CB ALA A 7 3.657 -8.093 -6.759 0.004 +ATOM 15 CA ALA A 8 7.497 -9.565 -6.506 0.012 +ATOM 16 CB ALA A 8 8.118 -9.386 -6.130 0.024 +ATOM 17 CA ALA A 9 6.630 -13.006 -5.123 0.002 +ATOM 18 CB ALA A 9 5.892 -12.838 -4.912 0.033 +ATOM 19 CA ALA A 10 8.076 -14.673 -8.246 0.026 +ATOM 20 CB ALA A 10 7.666 -14.750 -8.835 0.066 +TER +ATOM 21 CA ALA B 1 10.050 -5.173 -7.779 0.012 +ATOM 22 CB ALA B 1 9.407 -4.735 -7.761 0.026 +ATOM 23 CA ALA B 2 11.421 -6.075 -4.309 0.016 +ATOM 24 CB ALA B 2 11.811 -6.750 -4.273 0.022 +ATOM 25 CA ALA B 3 12.716 -3.593 -1.751 0.025 +ATOM 26 CB ALA B 3 12.703 -3.056 -1.303 0.007 +ATOM 27 CA ALA B 4 13.765 -3.336 1.900 0.083 +ATOM 28 CB ALA B 4 14.167 -3.969 2.103 0.056 +ATOM 29 CA ALA B 5 14.603 0.108 3.288 0.014 +ATOM 30 CB ALA B 5 13.969 0.272 3.126 0.060 +ATOM 31 CA ALA B 6 16.188 0.415 6.745 0.006 +ATOM 32 CB ALA B 6 16.878 0.239 6.605 0.011 +ATOM 33 CA ALA B 7 17.875 3.730 7.678 0.013 +ATOM 34 CB ALA B 7 17.692 4.412 7.465 0.002 +ATOM 35 CA ALA B 8 19.402 4.375 11.136 0.038 +ATOM 36 CB ALA B 8 19.911 3.931 11.349 0.017 +ATOM 37 CA ALA B 9 19.650 8.015 12.276 0.020 +ATOM 38 CB ALA B 9 19.257 8.549 12.656 0.177 +ATOM 39 CA ALA B 10 22.577 6.959 14.598 0.000 +ATOM 40 CB ALA B 10 22.689 6.767 15.354 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4480.84 ENERGY -2.74158E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.461 0.057 0.283 0.021 +ATOM 3 CA ALA A 2 3.879 -3.854 0.000 0.002 +ATOM 4 CB ALA A 2 3.517 -3.982 0.647 0.031 +ATOM 5 CA ALA A 3 2.464 -4.171 -3.557 0.014 +ATOM 6 CB ALA A 3 1.794 -4.074 -4.043 0.096 +ATOM 7 CA ALA A 4 5.868 -3.207 -4.925 0.017 +ATOM 8 CB ALA A 4 6.476 -2.836 -4.763 0.046 +ATOM 9 CA ALA A 5 7.348 -6.258 -3.112 0.032 +ATOM 10 CB ALA A 5 7.658 -6.140 -2.470 0.071 +ATOM 11 CA ALA A 6 4.417 -8.450 -4.152 0.009 +ATOM 12 CB ALA A 6 3.728 -8.185 -4.140 0.033 +ATOM 13 CA ALA A 7 5.091 -7.665 -7.773 0.006 +ATOM 14 CB ALA A 7 5.151 -6.984 -8.043 0.031 +ATOM 15 CA ALA A 8 8.846 -8.369 -7.199 0.006 +ATOM 16 CB ALA A 8 9.314 -8.125 -6.674 0.048 +ATOM 17 CA ALA A 9 8.200 -12.105 -6.641 0.023 +ATOM 18 CB ALA A 9 7.633 -12.117 -6.149 0.021 +ATOM 19 CA ALA A 10 8.512 -12.728 -10.397 0.009 +ATOM 20 CB ALA A 10 8.005 -12.538 -10.922 0.056 +TER +ATOM 21 CA ALA B 1 11.515 -4.121 -8.516 0.001 +ATOM 22 CB ALA B 1 10.892 -3.728 -8.370 0.007 +ATOM 23 CA ALA B 2 12.647 -4.992 -4.970 0.008 +ATOM 24 CB ALA B 2 12.889 -5.720 -4.865 0.036 +ATOM 25 CA ALA B 3 13.278 -2.497 -2.193 0.034 +ATOM 26 CB ALA B 3 12.675 -2.156 -2.613 0.118 +ATOM 27 CA ALA B 4 14.437 -3.769 1.219 0.016 +ATOM 28 CB ALA B 4 14.884 -4.149 0.675 0.163 +ATOM 29 CA ALA B 5 16.033 -0.987 3.296 0.013 +ATOM 30 CB ALA B 5 15.555 -0.490 2.962 0.062 +ATOM 31 CA ALA B 6 17.289 -0.602 6.876 0.009 +ATOM 32 CB ALA B 6 17.959 -0.915 6.973 0.069 +ATOM 33 CA ALA B 7 17.537 2.163 9.501 0.019 +ATOM 34 CB ALA B 7 16.800 2.435 9.595 0.067 +ATOM 35 CA ALA B 8 20.495 2.286 11.870 0.026 +ATOM 36 CB ALA B 8 21.128 2.691 11.662 0.031 +ATOM 37 CA ALA B 9 21.039 4.053 15.116 0.046 +ATOM 38 CB ALA B 9 20.645 4.143 15.683 0.033 +ATOM 39 CA ALA B 10 24.328 2.424 15.615 0.000 +ATOM 40 CB ALA B 10 24.929 1.960 15.557 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4487.40 ENERGY -3.10076E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.028 0.740 0.042 0.027 +ATOM 3 CA ALA A 2 3.979 -3.769 0.000 0.004 +ATOM 4 CB ALA A 2 3.622 -4.205 0.341 0.003 +ATOM 5 CA ALA A 3 2.856 -3.775 -3.666 0.019 +ATOM 6 CB ALA A 3 2.457 -3.290 -4.111 0.010 +ATOM 7 CA ALA A 4 6.342 -2.870 -4.933 0.007 +ATOM 8 CB ALA A 4 6.903 -2.402 -4.630 0.043 +ATOM 9 CA ALA A 5 7.623 -6.258 -3.842 0.023 +ATOM 10 CB ALA A 5 7.563 -6.613 -3.216 0.043 +ATOM 11 CA ALA A 6 5.009 -7.934 -6.001 0.045 +ATOM 12 CB ALA A 6 4.444 -7.760 -5.544 0.051 +ATOM 13 CA ALA A 7 6.131 -5.587 -8.795 0.009 +ATOM 14 CB ALA A 7 5.844 -5.000 -9.177 0.059 +ATOM 15 CA ALA A 8 9.637 -6.581 -8.024 0.021 +ATOM 16 CB ALA A 8 10.006 -6.371 -7.453 0.013 +ATOM 17 CA ALA A 9 8.542 -10.214 -8.068 0.044 +ATOM 18 CB ALA A 9 7.947 -10.311 -7.655 0.014 +ATOM 19 CA ALA A 10 8.206 -10.069 -11.833 0.008 +ATOM 20 CB ALA A 10 7.644 -9.690 -12.116 0.007 +TER +ATOM 21 CA ALA B 1 12.188 -1.969 -8.545 0.011 +ATOM 22 CB ALA B 1 11.526 -1.672 -8.350 0.006 +ATOM 23 CA ALA B 2 13.461 -3.824 -5.484 0.027 +ATOM 24 CB ALA B 2 13.711 -4.527 -5.512 0.151 +ATOM 25 CA ALA B 3 13.998 -1.686 -2.313 0.079 +ATOM 26 CB ALA B 3 13.545 -1.360 -1.753 0.022 +ATOM 27 CA ALA B 4 15.533 -2.808 0.916 0.085 +ATOM 28 CB ALA B 4 16.219 -2.846 0.725 0.209 +ATOM 29 CA ALA B 5 15.458 -1.004 4.260 0.013 +ATOM 30 CB ALA B 5 14.913 -1.537 4.538 0.036 +ATOM 31 CA ALA B 6 18.122 -1.936 6.791 0.013 +ATOM 32 CB ALA B 6 18.794 -2.078 6.683 0.082 +ATOM 33 CA ALA B 7 17.654 -0.741 10.295 0.036 +ATOM 34 CB ALA B 7 17.093 -0.844 10.768 0.060 +ATOM 35 CA ALA B 8 20.863 -1.472 12.230 0.025 +ATOM 36 CB ALA B 8 21.370 -1.049 12.011 0.032 +ATOM 37 CA ALA B 9 21.563 -0.316 15.835 0.019 +ATOM 38 CB ALA B 9 21.425 -0.706 16.512 0.007 +ATOM 39 CA ALA B 10 25.158 -1.530 15.659 0.000 +ATOM 40 CB ALA B 10 25.055 -2.126 15.359 0.076 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4497.40 ENERGY -2.79808E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.104 0.411 0.443 0.104 +ATOM 3 CA ALA A 2 3.837 -3.778 0.000 0.011 +ATOM 4 CB ALA A 2 3.294 -4.208 0.274 0.017 +ATOM 5 CA ALA A 3 3.275 -3.937 -3.797 0.026 +ATOM 6 CB ALA A 3 3.221 -3.346 -4.241 0.072 +ATOM 7 CA ALA A 4 7.018 -3.739 -4.325 0.015 +ATOM 8 CB ALA A 4 7.605 -3.221 -4.058 0.001 +ATOM 9 CA ALA A 5 7.284 -7.170 -2.767 0.010 +ATOM 10 CB ALA A 5 7.017 -7.494 -2.160 0.003 +ATOM 11 CA ALA A 6 5.241 -8.461 -5.672 0.004 +ATOM 12 CB ALA A 6 4.497 -8.432 -5.603 0.008 +ATOM 13 CA ALA A 7 7.079 -6.128 -8.106 0.036 +ATOM 14 CB ALA A 7 6.635 -5.591 -8.243 0.057 +ATOM 15 CA ALA A 8 10.449 -7.361 -6.879 0.004 +ATOM 16 CB ALA A 8 10.747 -7.139 -6.296 0.019 +ATOM 17 CA ALA A 9 9.214 -10.992 -7.053 0.000 +ATOM 18 CB ALA A 9 8.910 -10.590 -6.529 0.001 +ATOM 19 CA ALA A 10 8.969 -10.872 -10.883 0.012 +ATOM 20 CB ALA A 10 8.468 -10.764 -11.338 0.007 +TER +ATOM 21 CA ALA B 1 12.791 -2.833 -8.040 0.015 +ATOM 22 CB ALA B 1 12.190 -2.612 -7.626 0.062 +ATOM 23 CA ALA B 2 15.748 -2.696 -5.613 0.032 +ATOM 24 CB ALA B 2 15.902 -1.934 -5.679 0.256 +ATOM 25 CA ALA B 3 14.390 -1.875 -2.092 0.012 +ATOM 26 CB ALA B 3 13.796 -2.163 -2.031 0.010 +ATOM 27 CA ALA B 4 16.469 -1.395 1.075 0.029 +ATOM 28 CB ALA B 4 17.121 -1.087 1.067 0.238 +ATOM 29 CA ALA B 5 14.904 -0.842 4.501 0.021 +ATOM 30 CB ALA B 5 14.184 -1.202 4.407 0.063 +ATOM 31 CA ALA B 6 17.878 -1.496 6.886 0.024 +ATOM 32 CB ALA B 6 18.269 -1.148 6.395 0.049 +ATOM 33 CA ALA B 7 18.418 -1.458 10.655 0.036 +ATOM 34 CB ALA B 7 18.154 -1.840 11.217 0.014 +ATOM 35 CA ALA B 8 21.871 -1.830 12.275 0.023 +ATOM 36 CB ALA B 8 22.396 -1.415 12.005 0.048 +ATOM 37 CA ALA B 9 22.360 -2.426 15.957 0.081 +ATOM 38 CB ALA B 9 22.066 -2.946 16.340 0.081 +ATOM 39 CA ALA B 10 25.759 -0.724 15.889 0.000 +ATOM 40 CB ALA B 10 26.284 -1.097 15.465 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4507.40 ENERGY -2.18047E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.353 0.325 0.458 0.048 +ATOM 3 CA ALA A 2 3.682 -3.797 0.000 0.034 +ATOM 4 CB ALA A 2 3.147 -4.192 0.267 0.125 +ATOM 5 CA ALA A 3 3.813 -3.910 -3.796 0.012 +ATOM 6 CB ALA A 3 3.519 -3.436 -4.266 0.031 +ATOM 7 CA ALA A 4 7.511 -3.219 -3.476 0.006 +ATOM 8 CB ALA A 4 7.797 -2.628 -3.201 0.019 +ATOM 9 CA ALA A 5 7.665 -6.249 -1.328 0.007 +ATOM 10 CB ALA A 5 7.496 -6.605 -0.722 0.009 +ATOM 11 CA ALA A 6 5.455 -8.161 -3.840 0.010 +ATOM 12 CB ALA A 6 4.919 -7.685 -3.815 0.033 +ATOM 13 CA ALA A 7 7.791 -6.969 -6.578 0.007 +ATOM 14 CB ALA A 7 7.526 -6.287 -6.739 0.008 +ATOM 15 CA ALA A 8 10.863 -8.171 -4.650 0.048 +ATOM 16 CB ALA A 8 10.999 -7.838 -3.965 0.007 +ATOM 17 CA ALA A 9 9.625 -11.740 -4.823 0.014 +ATOM 18 CB ALA A 9 8.952 -12.039 -4.701 0.060 +ATOM 19 CA ALA A 10 9.851 -11.788 -8.613 0.009 +ATOM 20 CB ALA A 10 9.281 -11.552 -9.055 0.023 +TER +ATOM 21 CA ALA B 1 13.409 -3.430 -6.792 0.028 +ATOM 22 CB ALA B 1 12.929 -3.365 -6.266 0.017 +ATOM 23 CA ALA B 2 16.207 -1.138 -5.593 0.013 +ATOM 24 CB ALA B 2 16.658 -0.613 -5.874 0.034 +ATOM 25 CA ALA B 3 14.574 -0.701 -2.289 0.031 +ATOM 26 CB ALA B 3 14.070 -1.091 -2.674 0.007 +ATOM 27 CA ALA B 4 16.534 0.109 0.877 0.032 +ATOM 28 CB ALA B 4 16.220 0.773 0.674 0.041 +ATOM 29 CA ALA B 5 15.772 0.120 4.590 0.040 +ATOM 30 CB ALA B 5 15.505 -0.586 4.826 0.174 +ATOM 31 CA ALA B 6 18.730 1.026 6.845 0.012 +ATOM 32 CB ALA B 6 18.851 1.657 6.456 0.020 +ATOM 33 CA ALA B 7 18.581 0.059 10.502 0.007 +ATOM 34 CB ALA B 7 18.426 -0.457 10.983 0.121 +ATOM 35 CA ALA B 8 21.672 1.177 12.499 0.014 +ATOM 36 CB ALA B 8 21.682 1.890 12.372 0.013 +ATOM 37 CA ALA B 9 23.457 -0.062 15.567 0.025 +ATOM 38 CB ALA B 9 23.178 -0.663 15.419 0.027 +ATOM 39 CA ALA B 10 27.144 0.531 16.407 0.000 +ATOM 40 CB ALA B 10 26.954 1.204 16.168 0.076 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4514.28 ENERGY -2.17815E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.051 +ATOM 2 CB ALA A 1 3.877 0.234 0.647 0.029 +ATOM 3 CA ALA A 2 3.966 -3.784 0.000 0.041 +ATOM 4 CB ALA A 2 3.604 -3.950 0.507 0.065 +ATOM 5 CA ALA A 3 4.596 -3.556 -3.748 0.028 +ATOM 6 CB ALA A 3 4.444 -3.219 -4.347 0.010 +ATOM 7 CA ALA A 4 8.314 -3.289 -3.307 0.025 +ATOM 8 CB ALA A 4 8.726 -2.759 -3.558 0.061 +ATOM 9 CA ALA A 5 8.256 -5.376 -0.191 0.006 +ATOM 10 CB ALA A 5 8.189 -4.904 0.383 0.007 +ATOM 11 CA ALA A 6 6.390 -8.122 -2.107 0.024 +ATOM 12 CB ALA A 6 5.725 -8.314 -1.990 0.032 +ATOM 13 CA ALA A 7 8.650 -7.607 -5.153 0.010 +ATOM 14 CB ALA A 7 8.730 -6.907 -5.328 0.010 +ATOM 15 CA ALA A 8 11.686 -8.308 -2.974 0.009 +ATOM 16 CB ALA A 8 11.809 -8.161 -2.299 0.045 +ATOM 17 CA ALA A 9 10.260 -11.806 -2.460 0.003 +ATOM 18 CB ALA A 9 9.594 -11.939 -2.047 0.026 +ATOM 19 CA ALA A 10 10.820 -12.621 -6.143 0.022 +ATOM 20 CB ALA A 10 10.389 -12.403 -6.690 0.053 +TER +ATOM 21 CA ALA B 1 13.823 -4.109 -7.093 0.025 +ATOM 22 CB ALA B 1 13.244 -3.681 -7.143 0.038 +ATOM 23 CA ALA B 2 15.986 -1.229 -5.812 0.007 +ATOM 24 CB ALA B 2 16.183 -0.527 -6.029 0.171 +ATOM 25 CA ALA B 3 14.930 0.148 -2.418 0.031 +ATOM 26 CB ALA B 3 14.446 0.031 -1.927 0.010 +ATOM 27 CA ALA B 4 17.539 1.612 -0.029 0.031 +ATOM 28 CB ALA B 4 17.527 2.313 -0.192 0.112 +ATOM 29 CA ALA B 5 17.144 1.126 3.678 0.020 +ATOM 30 CB ALA B 5 16.916 0.452 3.861 0.049 +ATOM 31 CA ALA B 6 19.148 3.417 5.858 0.011 +ATOM 32 CB ALA B 6 18.933 4.019 6.242 0.052 +ATOM 33 CA ALA B 7 19.566 2.817 9.581 0.012 +ATOM 34 CB ALA B 7 19.324 2.191 9.691 0.020 +ATOM 35 CA ALA B 8 22.547 4.297 11.399 0.029 +ATOM 36 CB ALA B 8 22.770 4.968 11.053 0.036 +ATOM 37 CA ALA B 9 24.163 3.253 14.661 0.017 +ATOM 38 CB ALA B 9 23.495 2.876 14.713 0.027 +ATOM 39 CA ALA B 10 27.556 4.496 15.845 0.000 +ATOM 40 CB ALA B 10 28.000 4.988 15.483 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4521.06 ENERGY -2.37697E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.380 0.054 0.525 0.082 +ATOM 3 CA ALA A 2 3.767 -3.801 0.000 0.013 +ATOM 4 CB ALA A 2 3.689 -4.515 -0.103 0.145 +ATOM 5 CA ALA A 3 4.601 -3.753 -3.716 0.020 +ATOM 6 CB ALA A 3 3.873 -3.531 -3.992 0.036 +ATOM 7 CA ALA A 4 8.314 -3.225 -2.823 0.003 +ATOM 8 CB ALA A 4 8.354 -2.526 -2.668 0.004 +ATOM 9 CA ALA A 5 8.124 -5.513 0.178 0.009 +ATOM 10 CB ALA A 5 7.627 -5.563 0.761 0.120 +ATOM 11 CA ALA A 6 6.646 -8.171 -2.138 0.012 +ATOM 12 CB ALA A 6 6.026 -8.087 -2.563 0.103 +ATOM 13 CA ALA A 7 9.222 -7.312 -4.815 0.007 +ATOM 14 CB ALA A 7 9.416 -6.917 -5.418 0.035 +ATOM 15 CA ALA A 8 12.089 -8.333 -2.592 0.001 +ATOM 16 CB ALA A 8 12.315 -7.864 -2.062 0.038 +ATOM 17 CA ALA A 9 10.600 -11.642 -1.566 0.023 +ATOM 18 CB ALA A 9 9.894 -11.759 -1.447 0.000 +ATOM 19 CA ALA A 10 11.258 -12.946 -5.085 0.035 +ATOM 20 CB ALA A 10 10.863 -12.898 -5.680 0.041 +TER +ATOM 21 CA ALA B 1 13.439 -4.255 -7.415 0.017 +ATOM 22 CB ALA B 1 12.786 -4.278 -7.754 0.081 +ATOM 23 CA ALA B 2 14.958 -1.076 -6.006 0.015 +ATOM 24 CB ALA B 2 15.228 -0.614 -6.448 0.022 +ATOM 25 CA ALA B 3 14.890 0.172 -2.344 0.037 +ATOM 26 CB ALA B 3 14.581 -0.215 -1.787 0.007 +ATOM 27 CA ALA B 4 17.319 2.458 -0.625 0.024 +ATOM 28 CB ALA B 4 17.432 3.144 -0.396 0.040 +ATOM 29 CA ALA B 5 17.515 2.029 3.157 0.048 +ATOM 30 CB ALA B 5 17.150 1.636 3.687 0.075 +ATOM 31 CA ALA B 6 19.899 3.199 5.871 0.041 +ATOM 32 CB ALA B 6 19.655 3.823 5.822 0.140 +ATOM 33 CA ALA B 7 20.103 2.824 9.611 0.033 +ATOM 34 CB ALA B 7 20.190 2.205 9.981 0.002 +ATOM 35 CA ALA B 8 23.308 4.273 10.945 0.024 +ATOM 36 CB ALA B 8 23.779 4.746 10.600 0.065 +ATOM 37 CA ALA B 9 23.769 3.357 14.589 0.046 +ATOM 38 CB ALA B 9 23.780 2.975 15.240 0.039 +ATOM 39 CA ALA B 10 26.837 5.056 16.064 0.000 +ATOM 40 CB ALA B 10 27.144 5.530 15.537 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4529.64 ENERGY -1.60710E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 3.864 0.445 0.447 0.014 +ATOM 3 CA ALA A 2 3.731 -3.782 0.000 0.010 +ATOM 4 CB ALA A 2 3.324 -4.219 0.537 0.012 +ATOM 5 CA ALA A 3 4.937 -4.072 -3.612 0.009 +ATOM 6 CB ALA A 3 5.171 -3.967 -4.366 0.014 +ATOM 7 CA ALA A 4 8.367 -3.079 -2.481 0.024 +ATOM 8 CB ALA A 4 8.334 -2.377 -2.252 0.028 +ATOM 9 CA ALA A 5 8.505 -6.207 -0.332 0.017 +ATOM 10 CB ALA A 5 8.307 -6.219 0.403 0.019 +ATOM 11 CA ALA A 6 7.402 -8.181 -3.386 0.027 +ATOM 12 CB ALA A 6 6.815 -7.890 -3.614 0.041 +ATOM 13 CA ALA A 7 10.198 -6.607 -5.393 0.024 +ATOM 14 CB ALA A 7 9.914 -6.100 -5.780 0.023 +ATOM 15 CA ALA A 8 12.662 -7.432 -2.583 0.022 +ATOM 16 CB ALA A 8 12.319 -6.950 -2.255 0.107 +ATOM 17 CA ALA A 9 10.805 -10.606 -1.719 0.035 +ATOM 18 CB ALA A 9 10.065 -10.690 -1.676 0.067 +ATOM 19 CA ALA A 10 11.921 -12.188 -4.970 0.017 +ATOM 20 CB ALA A 10 11.627 -12.563 -5.569 0.009 +TER +ATOM 21 CA ALA B 1 12.523 -2.905 -7.403 0.016 +ATOM 22 CB ALA B 1 11.946 -2.577 -7.079 0.032 +ATOM 23 CA ALA B 2 15.390 -0.929 -5.829 0.004 +ATOM 24 CB ALA B 2 15.758 -0.444 -6.138 0.016 +ATOM 25 CA ALA B 3 14.854 0.043 -2.242 0.011 +ATOM 26 CB ALA B 3 15.000 -0.537 -1.790 0.048 +ATOM 27 CA ALA B 4 17.115 2.727 -0.771 0.032 +ATOM 28 CB ALA B 4 17.050 3.388 -0.548 0.115 +ATOM 29 CA ALA B 5 17.575 2.343 3.029 0.045 +ATOM 30 CB ALA B 5 17.404 2.138 3.693 0.046 +ATOM 31 CA ALA B 6 20.781 3.010 5.019 0.010 +ATOM 32 CB ALA B 6 20.878 3.722 4.822 0.084 +ATOM 33 CA ALA B 7 21.047 2.272 8.748 0.070 +ATOM 34 CB ALA B 7 20.629 1.605 8.679 0.042 +ATOM 35 CA ALA B 8 23.634 3.109 11.355 0.038 +ATOM 36 CB ALA B 8 23.976 3.755 11.420 0.001 +ATOM 37 CA ALA B 9 24.006 2.998 15.117 0.013 +ATOM 38 CB ALA B 9 24.555 2.556 15.308 0.062 +ATOM 39 CA ALA B 10 27.097 4.093 17.137 0.000 +ATOM 40 CB ALA B 10 26.829 4.482 17.701 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4539.64 ENERGY -2.63244E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 3.755 0.481 0.554 0.023 +ATOM 3 CA ALA A 2 3.947 -3.765 0.000 0.026 +ATOM 4 CB ALA A 2 3.369 -4.070 0.167 0.113 +ATOM 5 CA ALA A 3 5.196 -3.652 -3.601 0.027 +ATOM 6 CB ALA A 3 4.740 -3.420 -4.172 0.039 +ATOM 7 CA ALA A 4 8.791 -2.934 -2.567 0.049 +ATOM 8 CB ALA A 4 9.092 -2.276 -2.409 0.031 +ATOM 9 CA ALA A 5 8.367 -5.397 0.299 0.019 +ATOM 10 CB ALA A 5 8.095 -5.327 1.001 0.013 +ATOM 11 CA ALA A 6 7.716 -8.197 -2.121 0.041 +ATOM 12 CB ALA A 6 7.001 -7.999 -2.151 0.015 +ATOM 13 CA ALA A 7 10.287 -6.682 -4.438 0.023 +ATOM 14 CB ALA A 7 10.074 -6.094 -4.842 0.050 +ATOM 15 CA ALA A 8 12.644 -6.534 -1.475 0.007 +ATOM 16 CB ALA A 8 12.437 -6.372 -0.781 0.024 +ATOM 17 CA ALA A 9 12.483 -10.305 -1.234 0.010 +ATOM 18 CB ALA A 9 11.917 -10.746 -1.136 0.035 +ATOM 19 CA ALA A 10 13.405 -10.718 -4.931 0.027 +ATOM 20 CB ALA A 10 13.140 -11.444 -5.135 0.034 +TER +ATOM 21 CA ALA B 1 12.293 -2.134 -7.123 0.029 +ATOM 22 CB ALA B 1 11.656 -1.843 -7.344 0.030 +ATOM 23 CA ALA B 2 14.918 0.266 -5.641 0.020 +ATOM 24 CB ALA B 2 15.292 0.944 -5.808 0.050 +ATOM 25 CA ALA B 3 15.324 0.623 -1.910 0.004 +ATOM 26 CB ALA B 3 15.333 0.033 -1.404 0.020 +ATOM 27 CA ALA B 4 18.172 2.752 -0.499 0.032 +ATOM 28 CB ALA B 4 18.840 3.011 -0.227 0.036 +ATOM 29 CA ALA B 5 18.366 2.356 3.291 0.024 +ATOM 30 CB ALA B 5 18.545 1.809 3.760 0.078 +ATOM 31 CA ALA B 6 21.271 3.714 5.289 0.022 +ATOM 32 CB ALA B 6 21.395 4.414 5.070 0.047 +ATOM 33 CA ALA B 7 21.774 3.338 9.051 0.013 +ATOM 34 CB ALA B 7 21.516 2.649 9.272 0.031 +ATOM 35 CA ALA B 8 24.705 5.117 10.584 0.038 +ATOM 36 CB ALA B 8 24.640 5.695 10.997 0.220 +ATOM 37 CA ALA B 9 24.165 3.420 13.904 0.089 +ATOM 38 CB ALA B 9 23.709 2.842 14.049 0.028 +ATOM 39 CA ALA B 10 25.831 3.578 17.364 0.000 +ATOM 40 CB ALA B 10 25.562 4.025 17.956 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4546.50 ENERGY -2.27033E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 4.469 -0.097 0.341 0.070 +ATOM 3 CA ALA A 2 3.653 -3.777 0.000 0.026 +ATOM 4 CB ALA A 2 3.509 -4.546 0.070 0.111 +ATOM 5 CA ALA A 3 4.916 -3.803 -3.569 0.004 +ATOM 6 CB ALA A 3 4.881 -3.304 -4.092 0.021 +ATOM 7 CA ALA A 4 8.175 -2.141 -2.496 0.040 +ATOM 8 CB ALA A 4 8.400 -1.471 -2.257 0.105 +ATOM 9 CA ALA A 5 8.509 -4.490 0.482 0.025 +ATOM 10 CB ALA A 5 7.955 -4.501 0.979 0.175 +ATOM 11 CA ALA A 6 7.966 -7.526 -1.747 0.012 +ATOM 12 CB ALA A 6 7.342 -7.562 -2.113 0.045 +ATOM 13 CA ALA A 7 10.208 -5.972 -4.345 0.038 +ATOM 14 CB ALA A 7 10.354 -5.255 -4.680 0.051 +ATOM 15 CA ALA A 8 13.152 -6.363 -1.821 0.056 +ATOM 16 CB ALA A 8 13.111 -6.190 -1.118 0.005 +ATOM 17 CA ALA A 9 12.456 -10.056 -1.796 0.008 +ATOM 18 CB ALA A 9 12.014 -10.702 -1.691 0.026 +ATOM 19 CA ALA A 10 14.163 -10.320 -5.092 0.012 +ATOM 20 CB ALA A 10 14.246 -10.669 -5.751 0.001 +TER +ATOM 21 CA ALA B 1 11.195 -0.387 -6.363 0.049 +ATOM 22 CB ALA B 1 10.540 -0.394 -6.044 0.046 +ATOM 23 CA ALA B 2 14.875 0.436 -5.674 0.040 +ATOM 24 CB ALA B 2 15.194 0.823 -6.173 0.059 +ATOM 25 CA ALA B 3 15.507 1.153 -2.030 0.020 +ATOM 26 CB ALA B 3 15.511 0.648 -1.477 0.044 +ATOM 27 CA ALA B 4 18.510 2.122 0.119 0.034 +ATOM 28 CB ALA B 4 18.341 2.787 -0.084 0.090 +ATOM 29 CA ALA B 5 19.170 2.019 3.860 0.007 +ATOM 30 CB ALA B 5 19.094 1.336 3.874 0.018 +ATOM 31 CA ALA B 6 21.749 4.091 5.751 0.006 +ATOM 32 CB ALA B 6 21.815 4.761 5.981 0.020 +ATOM 33 CA ALA B 7 22.321 2.970 9.313 0.020 +ATOM 34 CB ALA B 7 22.512 2.419 9.826 0.037 +ATOM 35 CA ALA B 8 24.831 4.949 11.405 0.017 +ATOM 36 CB ALA B 8 24.402 5.591 11.520 0.045 +ATOM 37 CA ALA B 9 23.729 3.093 14.552 0.003 +ATOM 38 CB ALA B 9 23.081 2.848 14.743 0.047 +ATOM 39 CA ALA B 10 25.307 1.274 17.476 0.000 +ATOM 40 CB ALA B 10 25.338 1.224 18.245 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4556.50 ENERGY -1.74019E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.062 +ATOM 2 CB ALA A 1 4.043 0.659 0.349 0.078 +ATOM 3 CA ALA A 2 3.847 -3.808 0.000 0.015 +ATOM 4 CB ALA A 2 3.855 -4.497 -0.223 0.032 +ATOM 5 CA ALA A 3 4.918 -3.632 -3.576 0.009 +ATOM 6 CB ALA A 3 4.631 -2.980 -3.795 0.077 +ATOM 7 CA ALA A 4 8.248 -2.067 -2.611 0.002 +ATOM 8 CB ALA A 4 8.126 -1.317 -2.709 0.170 +ATOM 9 CA ALA A 5 8.539 -4.819 -0.036 0.017 +ATOM 10 CB ALA A 5 7.867 -5.022 0.407 0.080 +ATOM 11 CA ALA A 6 7.349 -7.460 -2.621 0.036 +ATOM 12 CB ALA A 6 6.684 -7.554 -2.909 0.022 +ATOM 13 CA ALA A 7 10.118 -6.245 -4.951 0.020 +ATOM 14 CB ALA A 7 10.296 -5.743 -5.399 0.021 +ATOM 15 CA ALA A 8 12.649 -6.151 -2.103 0.015 +ATOM 16 CB ALA A 8 12.537 -5.531 -1.751 0.026 +ATOM 17 CA ALA A 9 12.530 -9.975 -1.920 0.018 +ATOM 18 CB ALA A 9 12.064 -10.321 -1.511 0.034 +ATOM 19 CA ALA A 10 13.631 -10.056 -5.601 0.005 +ATOM 20 CB ALA A 10 13.911 -10.597 -6.065 0.088 +TER +ATOM 21 CA ALA B 1 10.355 0.708 -6.069 0.026 +ATOM 22 CB ALA B 1 9.756 1.003 -5.821 0.065 +ATOM 23 CA ALA B 2 13.588 1.593 -4.201 0.020 +ATOM 24 CB ALA B 2 13.411 2.259 -4.073 0.050 +ATOM 25 CA ALA B 3 14.827 1.064 -0.613 0.036 +ATOM 26 CB ALA B 3 14.539 0.581 -0.115 0.021 +ATOM 27 CA ALA B 4 18.249 2.136 0.620 0.022 +ATOM 28 CB ALA B 4 18.396 2.718 0.158 0.045 +ATOM 29 CA ALA B 5 18.711 1.937 4.388 0.011 +ATOM 30 CB ALA B 5 18.315 1.261 4.308 0.057 +ATOM 31 CA ALA B 6 21.961 2.497 6.371 0.048 +ATOM 32 CB ALA B 6 22.535 2.948 6.522 0.021 +ATOM 33 CA ALA B 7 21.678 2.231 10.102 0.004 +ATOM 34 CB ALA B 7 21.529 1.904 10.759 0.008 +ATOM 35 CA ALA B 8 24.357 2.970 12.804 0.019 +ATOM 36 CB ALA B 8 24.615 3.595 13.073 0.095 +ATOM 37 CA ALA B 9 22.825 1.750 16.042 0.001 +ATOM 38 CB ALA B 9 22.246 2.174 16.002 0.054 +ATOM 39 CA ALA B 10 25.081 -1.245 16.106 0.000 +ATOM 40 CB ALA B 10 24.968 -1.699 16.686 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4566.50 ENERGY -1.58268E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.228 0.130 0.623 0.032 +ATOM 3 CA ALA A 2 4.076 -3.827 0.000 0.024 +ATOM 4 CB ALA A 2 3.642 -4.247 0.567 0.168 +ATOM 5 CA ALA A 3 5.204 -4.613 -3.521 0.011 +ATOM 6 CB ALA A 3 5.432 -4.821 -4.176 0.035 +ATOM 7 CA ALA A 4 8.582 -3.082 -2.827 0.038 +ATOM 8 CB ALA A 4 9.112 -2.633 -2.524 0.030 +ATOM 9 CA ALA A 5 9.326 -6.080 -0.608 0.000 +ATOM 10 CB ALA A 5 8.867 -6.369 -0.163 0.034 +ATOM 11 CA ALA A 6 8.600 -8.340 -3.602 0.026 +ATOM 12 CB ALA A 6 8.207 -8.602 -4.184 0.059 +ATOM 13 CA ALA A 7 10.705 -5.982 -5.781 0.003 +ATOM 14 CB ALA A 7 10.351 -5.310 -5.987 0.064 +ATOM 15 CA ALA A 8 13.334 -5.924 -3.087 0.013 +ATOM 16 CB ALA A 8 13.358 -5.606 -2.403 0.019 +ATOM 17 CA ALA A 9 12.935 -9.735 -2.650 0.008 +ATOM 18 CB ALA A 9 12.255 -9.541 -2.300 0.115 +ATOM 19 CA ALA A 10 12.899 -10.073 -6.388 0.010 +ATOM 20 CB ALA A 10 12.720 -10.628 -6.849 0.056 +TER +ATOM 21 CA ALA B 1 11.495 0.190 -5.045 0.015 +ATOM 22 CB ALA B 1 10.951 0.515 -4.606 0.083 +ATOM 23 CA ALA B 2 14.707 1.411 -3.481 0.016 +ATOM 24 CB ALA B 2 15.071 2.065 -3.819 0.024 +ATOM 25 CA ALA B 3 14.312 1.189 0.262 0.019 +ATOM 26 CB ALA B 3 14.007 0.571 0.176 0.001 +ATOM 27 CA ALA B 4 17.748 1.108 1.959 0.011 +ATOM 28 CB ALA B 4 18.411 1.471 1.951 0.020 +ATOM 29 CA ALA B 5 18.787 0.511 5.583 0.026 +ATOM 30 CB ALA B 5 18.607 -0.045 6.057 0.078 +ATOM 31 CA ALA B 6 22.320 1.625 6.346 0.016 +ATOM 32 CB ALA B 6 22.898 2.102 6.242 0.004 +ATOM 33 CA ALA B 7 21.945 0.291 9.891 0.012 +ATOM 34 CB ALA B 7 21.680 -0.414 10.017 0.019 +ATOM 35 CA ALA B 8 24.326 0.063 12.772 0.008 +ATOM 36 CB ALA B 8 24.967 0.494 12.907 0.040 +ATOM 37 CA ALA B 9 23.800 -0.655 16.446 0.007 +ATOM 38 CB ALA B 9 23.181 -0.324 16.173 0.130 +ATOM 39 CA ALA B 10 24.593 -4.322 15.664 0.000 +ATOM 40 CB ALA B 10 24.117 -4.741 16.049 0.082 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4576.50 ENERGY -1.55392E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.440 0.113 0.477 0.103 +ATOM 3 CA ALA A 2 4.499 -3.823 0.000 0.019 +ATOM 4 CB ALA A 2 4.227 -4.551 0.181 0.011 +ATOM 5 CA ALA A 3 5.886 -3.036 -3.413 0.015 +ATOM 6 CB ALA A 3 5.342 -2.724 -3.772 0.082 +ATOM 7 CA ALA A 4 9.118 -1.639 -2.113 0.007 +ATOM 8 CB ALA A 4 9.426 -1.010 -1.859 0.011 +ATOM 9 CA ALA A 5 9.829 -5.136 -0.761 0.047 +ATOM 10 CB ALA A 5 9.492 -5.534 -0.164 0.031 +ATOM 11 CA ALA A 6 8.996 -6.591 -4.070 0.041 +ATOM 12 CB ALA A 6 8.530 -6.447 -4.573 0.053 +ATOM 13 CA ALA A 7 10.898 -3.798 -5.927 0.003 +ATOM 14 CB ALA A 7 10.628 -3.159 -5.744 0.059 +ATOM 15 CA ALA A 8 14.112 -4.631 -3.963 0.020 +ATOM 16 CB ALA A 8 13.947 -4.218 -3.400 0.079 +ATOM 17 CA ALA A 9 14.209 -8.147 -5.395 0.018 +ATOM 18 CB ALA A 9 13.635 -8.541 -5.316 0.003 +ATOM 19 CA ALA A 10 13.837 -6.923 -8.968 0.033 +ATOM 20 CB ALA A 10 13.126 -6.981 -9.278 0.042 +TER +ATOM 21 CA ALA B 1 12.510 1.525 -4.936 0.026 +ATOM 22 CB ALA B 1 11.830 1.504 -4.754 0.023 +ATOM 23 CA ALA B 2 15.118 1.956 -2.255 0.053 +ATOM 24 CB ALA B 2 15.454 2.495 -1.928 0.080 +ATOM 25 CA ALA B 3 15.084 0.725 1.349 0.020 +ATOM 26 CB ALA B 3 14.967 0.016 1.159 0.022 +ATOM 27 CA ALA B 4 18.205 1.763 3.269 0.012 +ATOM 28 CB ALA B 4 18.514 2.436 3.307 0.019 +ATOM 29 CA ALA B 5 18.500 -0.127 6.559 0.022 +ATOM 30 CB ALA B 5 18.232 -0.788 6.842 0.036 +ATOM 31 CA ALA B 6 21.936 -0.679 8.049 0.042 +ATOM 32 CB ALA B 6 22.581 -0.292 7.967 0.116 +ATOM 33 CA ALA B 7 22.563 -2.478 11.328 0.013 +ATOM 34 CB ALA B 7 22.470 -2.958 11.916 0.056 +ATOM 35 CA ALA B 8 26.029 -3.000 12.939 0.000 +ATOM 36 CB ALA B 8 26.502 -2.718 13.441 0.110 +ATOM 37 CA ALA B 9 24.818 -5.357 15.712 0.100 +ATOM 38 CB ALA B 9 24.037 -5.124 15.739 0.013 +ATOM 39 CA ALA B 10 24.520 -8.308 13.367 0.000 +ATOM 40 CB ALA B 10 24.105 -8.665 13.913 0.072 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4586.50 ENERGY -2.44852E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.190 0.585 0.397 0.003 +ATOM 3 CA ALA A 2 5.482 -3.416 0.000 0.021 +ATOM 4 CB ALA A 2 5.118 -4.047 0.035 0.027 +ATOM 5 CA ALA A 3 5.974 -2.390 -3.613 0.002 +ATOM 6 CB ALA A 3 5.784 -1.979 -4.203 0.102 +ATOM 7 CA ALA A 4 9.174 -0.656 -2.663 0.006 +ATOM 8 CB ALA A 4 9.076 0.040 -2.521 0.014 +ATOM 9 CA ALA A 5 10.451 -3.767 -1.060 0.004 +ATOM 10 CB ALA A 5 10.168 -4.060 -0.491 0.009 +ATOM 11 CA ALA A 6 8.960 -5.929 -3.902 0.026 +ATOM 12 CB ALA A 6 8.238 -5.755 -3.779 0.027 +ATOM 13 CA ALA A 7 10.765 -3.667 -6.404 0.013 +ATOM 14 CB ALA A 7 10.524 -2.963 -6.430 0.021 +ATOM 15 CA ALA A 8 14.098 -4.257 -4.693 0.007 +ATOM 16 CB ALA A 8 14.300 -4.022 -4.011 0.006 +ATOM 17 CA ALA A 9 14.353 -7.741 -6.219 0.019 +ATOM 18 CB ALA A 9 13.864 -8.336 -6.136 0.032 +ATOM 19 CA ALA A 10 14.852 -6.378 -9.660 0.015 +ATOM 20 CB ALA A 10 14.346 -6.201 -10.166 0.018 +TER +ATOM 21 CA ALA B 1 12.822 1.517 -5.831 0.043 +ATOM 22 CB ALA B 1 12.203 1.258 -5.548 0.057 +ATOM 23 CA ALA B 2 15.510 2.594 -3.306 0.005 +ATOM 24 CB ALA B 2 15.331 3.305 -3.391 0.002 +ATOM 25 CA ALA B 3 15.780 1.463 0.327 0.002 +ATOM 26 CB ALA B 3 15.481 0.782 0.077 0.070 +ATOM 27 CA ALA B 4 18.569 1.858 2.890 0.042 +ATOM 28 CB ALA B 4 18.988 2.467 2.866 0.014 +ATOM 29 CA ALA B 5 18.960 0.584 6.485 0.012 +ATOM 30 CB ALA B 5 18.616 -0.036 6.817 0.042 +ATOM 31 CA ALA B 6 21.946 0.894 8.807 0.060 +ATOM 32 CB ALA B 6 21.891 1.643 8.862 0.044 +ATOM 33 CA ALA B 7 22.867 -1.500 11.621 0.099 +ATOM 34 CB ALA B 7 23.031 -2.245 11.580 0.024 +ATOM 35 CA ALA B 8 25.454 -1.742 14.418 0.009 +ATOM 36 CB ALA B 8 25.480 -1.313 15.002 0.069 +ATOM 37 CA ALA B 9 25.595 -5.537 14.028 0.093 +ATOM 38 CB ALA B 9 25.043 -5.962 14.145 0.373 +ATOM 39 CA ALA B 10 25.892 -5.451 10.279 0.000 +ATOM 40 CB ALA B 10 25.201 -5.573 10.043 0.135 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4596.50 ENERGY -2.94392E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 3.941 0.283 0.654 0.126 +ATOM 3 CA ALA A 2 5.465 -3.455 0.000 0.014 +ATOM 4 CB ALA A 2 5.365 -4.130 0.283 0.030 +ATOM 5 CA ALA A 3 5.340 -3.166 -3.837 0.029 +ATOM 6 CB ALA A 3 4.924 -2.691 -4.285 0.018 +ATOM 7 CA ALA A 4 8.654 -1.396 -3.945 0.006 +ATOM 8 CB ALA A 4 8.907 -0.760 -4.088 0.022 +ATOM 9 CA ALA A 5 10.011 -3.942 -1.568 0.011 +ATOM 10 CB ALA A 5 9.697 -4.199 -0.945 0.006 +ATOM 11 CA ALA A 6 8.794 -6.603 -3.952 0.019 +ATOM 12 CB ALA A 6 8.247 -7.073 -4.061 0.016 +ATOM 13 CA ALA A 7 10.105 -4.555 -6.858 0.014 +ATOM 14 CB ALA A 7 9.956 -3.851 -6.953 0.097 +ATOM 15 CA ALA A 8 13.491 -4.709 -5.042 0.002 +ATOM 16 CB ALA A 8 13.396 -4.241 -4.486 0.023 +ATOM 17 CA ALA A 9 13.646 -8.448 -5.583 0.004 +ATOM 18 CB ALA A 9 13.070 -8.923 -5.548 0.010 +ATOM 19 CA ALA A 10 14.587 -7.978 -9.256 0.001 +ATOM 20 CB ALA A 10 14.105 -7.988 -9.839 0.013 +TER +ATOM 21 CA ALA B 1 13.827 0.671 -6.287 0.018 +ATOM 22 CB ALA B 1 13.188 0.344 -6.105 0.032 +ATOM 23 CA ALA B 2 16.075 2.239 -3.602 0.031 +ATOM 24 CB ALA B 2 16.301 2.903 -3.674 0.011 +ATOM 25 CA ALA B 3 16.313 0.508 -0.215 0.022 +ATOM 26 CB ALA B 3 16.132 -0.224 -0.207 0.036 +ATOM 27 CA ALA B 4 18.078 2.576 2.455 0.008 +ATOM 28 CB ALA B 4 17.570 3.095 2.493 0.029 +ATOM 29 CA ALA B 5 19.267 0.686 5.578 0.013 +ATOM 30 CB ALA B 5 19.563 0.035 5.452 0.010 +ATOM 31 CA ALA B 6 21.122 2.313 8.468 0.039 +ATOM 32 CB ALA B 6 20.918 3.024 8.415 0.013 +ATOM 33 CA ALA B 7 20.685 0.282 11.658 0.085 +ATOM 34 CB ALA B 7 19.906 0.224 11.500 0.052 +ATOM 35 CA ALA B 8 23.330 -1.791 13.458 0.052 +ATOM 36 CB ALA B 8 23.592 -2.295 13.917 0.110 +ATOM 37 CA ALA B 9 24.740 -3.559 10.376 0.054 +ATOM 38 CB ALA B 9 24.603 -3.571 9.604 0.513 +ATOM 39 CA ALA B 10 28.150 -2.028 11.147 0.000 +ATOM 40 CB ALA B 10 28.588 -1.560 10.844 0.110 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4606.50 ENERGY -2.73103E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.264 0.572 0.091 0.027 +ATOM 3 CA ALA A 2 4.460 -3.717 0.000 0.006 +ATOM 4 CB ALA A 2 4.244 -4.150 0.546 0.077 +ATOM 5 CA ALA A 3 4.103 -3.925 -3.746 0.005 +ATOM 6 CB ALA A 3 3.489 -3.514 -3.882 0.132 +ATOM 7 CA ALA A 4 7.512 -2.294 -4.279 0.012 +ATOM 8 CB ALA A 4 7.873 -1.676 -4.498 0.055 +ATOM 9 CA ALA A 5 9.015 -4.735 -1.787 0.005 +ATOM 10 CB ALA A 5 8.728 -4.863 -1.112 0.080 +ATOM 11 CA ALA A 6 7.478 -7.647 -3.691 0.002 +ATOM 12 CB ALA A 6 6.776 -7.924 -3.801 0.018 +ATOM 13 CA ALA A 7 8.777 -6.281 -7.039 0.008 +ATOM 14 CB ALA A 7 8.388 -5.877 -7.477 0.005 +ATOM 15 CA ALA A 8 12.050 -5.237 -5.403 0.004 +ATOM 16 CB ALA A 8 12.269 -5.032 -4.719 0.012 +ATOM 17 CA ALA A 9 12.513 -8.661 -3.804 0.004 +ATOM 18 CB ALA A 9 11.933 -9.057 -3.480 0.045 +ATOM 19 CA ALA A 10 12.912 -10.239 -7.205 0.013 +ATOM 20 CB ALA A 10 12.364 -10.530 -7.676 0.014 +TER +ATOM 21 CA ALA B 1 13.180 -0.849 -6.535 0.007 +ATOM 22 CB ALA B 1 12.566 -1.222 -6.380 0.037 +ATOM 23 CA ALA B 2 15.411 1.143 -4.225 0.008 +ATOM 24 CB ALA B 2 15.123 1.830 -4.374 0.001 +ATOM 25 CA ALA B 3 16.415 0.682 -0.646 0.005 +ATOM 26 CB ALA B 3 16.700 -0.039 -0.610 0.007 +ATOM 27 CA ALA B 4 18.307 3.089 1.569 0.006 +ATOM 28 CB ALA B 4 18.205 3.783 1.398 0.068 +ATOM 29 CA ALA B 5 18.008 2.397 5.321 0.063 +ATOM 30 CB ALA B 5 18.317 1.771 5.524 0.052 +ATOM 31 CA ALA B 6 19.311 4.257 8.387 0.155 +ATOM 32 CB ALA B 6 19.190 4.970 8.408 0.083 +ATOM 33 CA ALA B 7 18.239 1.072 10.218 0.051 +ATOM 34 CB ALA B 7 17.751 0.918 9.610 0.021 +ATOM 35 CA ALA B 8 21.579 -0.644 10.821 0.013 +ATOM 36 CB ALA B 8 21.696 -1.266 10.396 0.082 +ATOM 37 CA ALA B 9 23.407 1.771 8.554 0.048 +ATOM 38 CB ALA B 9 23.033 2.338 8.567 0.195 +ATOM 39 CA ALA B 10 26.788 0.810 10.125 0.000 +ATOM 40 CB ALA B 10 27.296 1.453 10.079 0.141 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4616.50 ENERGY -2.68690E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.066 +ATOM 2 CB ALA A 1 4.483 0.164 0.018 0.053 +ATOM 3 CA ALA A 2 3.965 -3.794 0.000 0.001 +ATOM 4 CB ALA A 2 3.480 -4.309 0.306 0.024 +ATOM 5 CA ALA A 3 2.860 -3.806 -3.609 0.057 +ATOM 6 CB ALA A 3 2.198 -3.475 -3.474 0.019 +ATOM 7 CA ALA A 4 6.092 -2.093 -4.473 0.010 +ATOM 8 CB ALA A 4 6.122 -1.415 -4.757 0.003 +ATOM 9 CA ALA A 5 7.785 -4.181 -1.794 0.014 +ATOM 10 CB ALA A 5 7.860 -4.195 -1.035 0.006 +ATOM 11 CA ALA A 6 6.314 -7.222 -3.464 0.025 +ATOM 12 CB ALA A 6 5.580 -7.274 -3.493 0.025 +ATOM 13 CA ALA A 7 7.298 -5.939 -6.873 0.024 +ATOM 14 CB ALA A 7 7.139 -5.215 -7.126 0.009 +ATOM 15 CA ALA A 8 10.728 -5.143 -5.502 0.004 +ATOM 16 CB ALA A 8 10.844 -4.655 -4.920 0.016 +ATOM 17 CA ALA A 9 10.869 -8.595 -3.910 0.007 +ATOM 18 CB ALA A 9 10.275 -8.875 -3.623 0.030 +ATOM 19 CA ALA A 10 11.157 -9.950 -7.380 0.001 +ATOM 20 CB ALA A 10 10.590 -10.326 -7.706 0.023 +TER +ATOM 21 CA ALA B 1 12.768 -0.169 -5.923 0.050 +ATOM 22 CB ALA B 1 12.040 -0.154 -5.759 0.041 +ATOM 23 CA ALA B 2 15.571 1.825 -4.190 0.012 +ATOM 24 CB ALA B 2 16.028 2.307 -4.623 0.019 +ATOM 25 CA ALA B 3 15.241 2.055 -0.410 0.009 +ATOM 26 CB ALA B 3 15.315 1.424 -0.031 0.007 +ATOM 27 CA ALA B 4 16.942 3.924 2.417 0.027 +ATOM 28 CB ALA B 4 17.213 4.605 2.652 0.070 +ATOM 29 CA ALA B 5 16.776 2.147 5.774 0.027 +ATOM 30 CB ALA B 5 17.255 1.730 5.393 0.123 +ATOM 31 CA ALA B 6 16.508 3.612 9.217 0.056 +ATOM 32 CB ALA B 6 15.827 3.868 9.287 0.105 +ATOM 33 CA ALA B 7 17.333 0.344 10.930 0.056 +ATOM 34 CB ALA B 7 16.831 -0.179 10.814 0.096 +ATOM 35 CA ALA B 8 20.184 -0.144 8.447 0.013 +ATOM 36 CB ALA B 8 20.384 -0.135 7.679 0.118 +ATOM 37 CA ALA B 9 21.897 2.908 9.811 0.022 +ATOM 38 CB ALA B 9 22.017 2.533 10.499 0.159 +ATOM 39 CA ALA B 10 25.164 2.365 7.911 0.000 +ATOM 40 CB ALA B 10 25.479 3.080 7.820 0.037 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4626.21 ENERGY -1.91198E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.249 0.203 0.514 0.014 +ATOM 3 CA ALA A 2 3.849 -3.793 0.000 0.004 +ATOM 4 CB ALA A 2 3.574 -4.238 0.549 0.085 +ATOM 5 CA ALA A 3 3.477 -3.845 -3.856 0.023 +ATOM 6 CB ALA A 3 2.939 -3.363 -3.892 0.026 +ATOM 7 CA ALA A 4 6.735 -1.956 -4.134 0.042 +ATOM 8 CB ALA A 4 6.938 -1.231 -4.075 0.043 +ATOM 9 CA ALA A 5 8.533 -4.359 -1.810 0.004 +ATOM 10 CB ALA A 5 8.585 -3.959 -1.156 0.022 +ATOM 11 CA ALA A 6 7.017 -7.374 -3.590 0.025 +ATOM 12 CB ALA A 6 6.338 -7.543 -3.574 0.004 +ATOM 13 CA ALA A 7 8.082 -6.079 -7.022 0.014 +ATOM 14 CB ALA A 7 7.858 -5.399 -7.260 0.036 +ATOM 15 CA ALA A 8 11.643 -5.748 -5.891 0.033 +ATOM 16 CB ALA A 8 11.866 -5.417 -5.215 0.089 +ATOM 17 CA ALA A 9 11.733 -9.282 -4.518 0.024 +ATOM 18 CB ALA A 9 11.244 -9.182 -3.945 0.012 +ATOM 19 CA ALA A 10 12.273 -10.750 -8.050 0.014 +ATOM 20 CB ALA A 10 11.787 -11.000 -8.558 0.028 +TER +ATOM 21 CA ALA B 1 14.795 -0.228 -6.184 0.010 +ATOM 22 CB ALA B 1 14.376 -0.791 -5.841 0.025 +ATOM 23 CA ALA B 2 17.265 2.126 -4.403 0.034 +ATOM 24 CB ALA B 2 17.515 2.808 -4.622 0.044 +ATOM 25 CA ALA B 3 15.952 1.271 -0.877 0.033 +ATOM 26 CB ALA B 3 16.010 0.519 -0.671 0.078 +ATOM 27 CA ALA B 4 16.747 3.207 2.242 0.040 +ATOM 28 CB ALA B 4 16.508 3.882 2.397 0.043 +ATOM 29 CA ALA B 5 15.335 2.294 5.607 0.005 +ATOM 30 CB ALA B 5 15.015 1.726 5.350 0.214 +ATOM 31 CA ALA B 6 16.374 2.897 9.223 0.005 +ATOM 32 CB ALA B 6 16.503 3.050 9.902 0.020 +ATOM 33 CA ALA B 7 18.154 -0.395 9.862 0.030 +ATOM 34 CB ALA B 7 18.208 -1.070 9.497 0.073 +ATOM 35 CA ALA B 8 20.928 0.391 7.348 0.007 +ATOM 36 CB ALA B 8 20.715 0.886 6.855 0.027 +ATOM 37 CA ALA B 9 23.273 2.903 8.891 0.015 +ATOM 38 CB ALA B 9 22.977 2.608 9.489 0.034 +ATOM 39 CA ALA B 10 26.641 3.502 7.366 0.000 +ATOM 40 CB ALA B 10 27.343 3.430 7.676 0.159 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4636.21 ENERGY -2.84221E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.199 0.159 0.565 0.031 +ATOM 3 CA ALA A 2 3.869 -3.778 0.000 0.012 +ATOM 4 CB ALA A 2 3.187 -4.028 0.241 0.084 +ATOM 5 CA ALA A 3 3.721 -3.719 -3.819 0.027 +ATOM 6 CB ALA A 3 3.203 -3.281 -4.157 0.065 +ATOM 7 CA ALA A 4 7.051 -1.895 -3.738 0.008 +ATOM 8 CB ALA A 4 7.480 -1.269 -3.767 0.031 +ATOM 9 CA ALA A 5 8.427 -5.053 -2.082 0.005 +ATOM 10 CB ALA A 5 8.138 -5.350 -1.476 0.009 +ATOM 11 CA ALA A 6 6.736 -6.878 -4.947 0.013 +ATOM 12 CB ALA A 6 5.956 -6.949 -4.978 0.010 +ATOM 13 CA ALA A 7 8.045 -4.291 -7.364 0.006 +ATOM 14 CB ALA A 7 7.771 -3.625 -7.412 0.026 +ATOM 15 CA ALA A 8 11.489 -4.616 -5.903 0.013 +ATOM 16 CB ALA A 8 11.901 -4.337 -5.321 0.109 +ATOM 17 CA ALA A 9 11.366 -8.370 -6.563 0.016 +ATOM 18 CB ALA A 9 10.713 -8.734 -6.555 0.040 +ATOM 19 CA ALA A 10 12.534 -7.620 -10.130 0.038 +ATOM 20 CB ALA A 10 12.367 -7.002 -10.506 0.128 +TER +ATOM 21 CA ALA B 1 15.497 1.010 -6.009 0.018 +ATOM 22 CB ALA B 1 14.855 1.018 -6.366 0.030 +ATOM 23 CA ALA B 2 17.590 1.402 -2.881 0.020 +ATOM 24 CB ALA B 2 18.080 2.000 -2.689 0.050 +ATOM 25 CA ALA B 3 14.841 1.061 -0.268 0.016 +ATOM 26 CB ALA B 3 14.136 0.813 -0.090 0.053 +ATOM 27 CA ALA B 4 16.087 0.685 3.248 0.042 +ATOM 28 CB ALA B 4 16.759 0.914 3.508 0.122 +ATOM 29 CA ALA B 5 13.809 0.554 6.256 0.022 +ATOM 30 CB ALA B 5 13.221 0.096 6.219 0.091 +ATOM 31 CA ALA B 6 16.425 0.894 9.066 0.093 +ATOM 32 CB ALA B 6 16.440 0.857 9.804 0.036 +ATOM 33 CA ALA B 7 18.134 -2.340 7.982 0.030 +ATOM 34 CB ALA B 7 17.914 -3.051 7.697 0.052 +ATOM 35 CA ALA B 8 20.950 -0.234 6.618 0.016 +ATOM 36 CB ALA B 8 20.712 0.267 6.121 0.107 +ATOM 37 CA ALA B 9 23.476 0.946 9.245 0.039 +ATOM 38 CB ALA B 9 23.296 0.322 9.564 0.026 +ATOM 39 CA ALA B 10 26.754 2.572 8.328 0.000 +ATOM 40 CB ALA B 10 27.306 2.824 8.693 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4646.21 ENERGY -2.00968E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 3.743 0.707 0.304 0.036 +ATOM 3 CA ALA A 2 3.875 -3.839 0.000 0.012 +ATOM 4 CB ALA A 2 3.515 -4.217 0.484 0.016 +ATOM 5 CA ALA A 3 4.006 -4.009 -3.777 0.034 +ATOM 6 CB ALA A 3 3.790 -3.527 -4.179 0.016 +ATOM 7 CA ALA A 4 7.672 -3.099 -3.807 0.011 +ATOM 8 CB ALA A 4 8.056 -2.482 -3.751 0.041 +ATOM 9 CA ALA A 5 8.521 -6.093 -1.587 0.001 +ATOM 10 CB ALA A 5 8.258 -6.224 -0.893 0.036 +ATOM 11 CA ALA A 6 6.940 -8.477 -4.064 0.052 +ATOM 12 CB ALA A 6 6.220 -8.546 -4.203 0.089 +ATOM 13 CA ALA A 7 9.035 -7.013 -6.926 0.050 +ATOM 14 CB ALA A 7 9.016 -6.279 -7.107 0.020 +ATOM 15 CA ALA A 8 12.197 -6.620 -4.782 0.015 +ATOM 16 CB ALA A 8 12.355 -6.084 -4.265 0.016 +ATOM 17 CA ALA A 9 12.768 -10.386 -4.828 0.009 +ATOM 18 CB ALA A 9 12.202 -10.815 -4.653 0.094 +ATOM 19 CA ALA A 10 13.920 -10.251 -8.402 0.010 +ATOM 20 CB ALA A 10 13.442 -9.987 -8.890 0.071 +TER +ATOM 21 CA ALA B 1 17.760 -2.450 -7.792 0.036 +ATOM 22 CB ALA B 1 17.588 -2.589 -8.497 0.040 +ATOM 23 CA ALA B 2 17.324 -1.168 -4.181 0.027 +ATOM 24 CB ALA B 2 17.832 -1.152 -3.693 0.059 +ATOM 25 CA ALA B 3 14.541 0.773 -2.373 0.013 +ATOM 26 CB ALA B 3 13.880 0.719 -2.118 0.020 +ATOM 27 CA ALA B 4 15.801 1.531 1.178 0.011 +ATOM 28 CB ALA B 4 16.505 1.722 0.951 0.014 +ATOM 29 CA ALA B 5 13.901 2.495 4.360 0.013 +ATOM 30 CB ALA B 5 13.592 2.267 5.036 0.063 +ATOM 31 CA ALA B 6 17.000 3.800 6.185 0.023 +ATOM 32 CB ALA B 6 16.804 4.192 6.835 0.116 +ATOM 33 CA ALA B 7 19.254 0.772 5.422 0.023 +ATOM 34 CB ALA B 7 19.397 0.068 5.157 0.034 +ATOM 35 CA ALA B 8 21.385 2.896 3.188 0.009 +ATOM 36 CB ALA B 8 20.981 3.474 3.124 0.020 +ATOM 37 CA ALA B 9 23.356 4.294 6.080 0.008 +ATOM 38 CB ALA B 9 23.203 4.210 6.823 0.057 +ATOM 39 CA ALA B 10 26.521 5.286 4.201 0.000 +ATOM 40 CB ALA B 10 26.999 5.034 4.724 0.154 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4652.84 ENERGY -1.53975E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.062 +ATOM 2 CB ALA A 1 4.275 0.222 0.502 0.070 +ATOM 3 CA ALA A 2 3.821 -3.808 0.000 0.003 +ATOM 4 CB ALA A 2 3.190 -4.180 0.345 0.112 +ATOM 5 CA ALA A 3 3.410 -3.776 -3.676 0.019 +ATOM 6 CB ALA A 3 2.925 -3.512 -4.169 0.022 +ATOM 7 CA ALA A 4 6.811 -2.013 -3.824 0.004 +ATOM 8 CB ALA A 4 6.949 -1.523 -3.289 0.034 +ATOM 9 CA ALA A 5 8.285 -4.908 -1.831 0.011 +ATOM 10 CB ALA A 5 8.155 -4.991 -1.115 0.007 +ATOM 11 CA ALA A 6 6.685 -7.253 -4.396 0.009 +ATOM 12 CB ALA A 6 6.014 -6.979 -4.478 0.002 +ATOM 13 CA ALA A 7 8.698 -5.719 -7.200 0.019 +ATOM 14 CB ALA A 7 8.465 -5.232 -7.725 0.058 +ATOM 15 CA ALA A 8 11.675 -5.352 -4.937 0.023 +ATOM 16 CB ALA A 8 11.636 -5.433 -4.260 0.022 +ATOM 17 CA ALA A 9 11.736 -9.206 -4.870 0.012 +ATOM 18 CB ALA A 9 11.106 -9.682 -4.830 0.029 +ATOM 19 CA ALA A 10 13.229 -9.153 -8.305 0.018 +ATOM 20 CB ALA A 10 13.112 -8.722 -8.953 0.025 +TER +ATOM 21 CA ALA B 1 17.017 -1.935 -8.003 0.064 +ATOM 22 CB ALA B 1 16.907 -1.346 -8.447 0.118 +ATOM 23 CA ALA B 2 16.438 -0.883 -4.379 0.035 +ATOM 24 CB ALA B 2 17.146 -0.767 -4.168 0.035 +ATOM 25 CA ALA B 3 13.885 1.238 -2.540 0.008 +ATOM 26 CB ALA B 3 13.471 0.698 -2.795 0.056 +ATOM 27 CA ALA B 4 15.159 1.965 0.971 0.040 +ATOM 28 CB ALA B 4 15.828 2.070 1.000 0.057 +ATOM 29 CA ALA B 5 14.170 4.038 3.987 0.014 +ATOM 30 CB ALA B 5 13.479 3.947 3.842 0.056 +ATOM 31 CA ALA B 6 16.571 4.308 6.926 0.037 +ATOM 32 CB ALA B 6 16.672 4.290 7.642 0.022 +ATOM 33 CA ALA B 7 18.661 1.407 5.696 0.023 +ATOM 34 CB ALA B 7 17.948 1.207 5.606 0.040 +ATOM 35 CA ALA B 8 20.677 3.841 3.532 0.004 +ATOM 36 CB ALA B 8 20.528 4.575 3.201 0.044 +ATOM 37 CA ALA B 9 22.547 5.308 6.452 0.037 +ATOM 38 CB ALA B 9 22.347 4.751 6.828 0.113 +ATOM 39 CA ALA B 10 25.734 4.647 4.542 0.000 +ATOM 40 CB ALA B 10 26.131 4.278 5.041 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4662.84 ENERGY -2.43427E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.244 0.541 0.395 0.034 +ATOM 3 CA ALA A 2 4.058 -3.810 0.000 0.012 +ATOM 4 CB ALA A 2 3.510 -4.161 0.329 0.021 +ATOM 5 CA ALA A 3 3.209 -3.968 -3.630 0.001 +ATOM 6 CB ALA A 3 2.819 -3.535 -4.105 0.006 +ATOM 7 CA ALA A 4 6.437 -2.300 -4.540 0.011 +ATOM 8 CB ALA A 4 7.068 -1.871 -4.312 0.003 +ATOM 9 CA ALA A 5 8.198 -3.710 -1.456 0.003 +ATOM 10 CB ALA A 5 8.002 -3.499 -0.831 0.012 +ATOM 11 CA ALA A 6 7.467 -7.142 -2.861 0.003 +ATOM 12 CB ALA A 6 6.812 -7.458 -2.900 0.026 +ATOM 13 CA ALA A 7 8.361 -5.905 -6.356 0.017 +ATOM 14 CB ALA A 7 7.853 -5.593 -6.794 0.042 +ATOM 15 CA ALA A 8 12.010 -5.466 -5.353 0.064 +ATOM 16 CB ALA A 8 12.154 -5.068 -4.770 0.070 +ATOM 17 CA ALA A 9 11.803 -8.407 -2.969 0.008 +ATOM 18 CB ALA A 9 11.451 -8.622 -2.335 0.033 +ATOM 19 CA ALA A 10 12.257 -10.813 -5.838 0.037 +ATOM 20 CB ALA A 10 11.882 -10.660 -6.533 0.006 +TER +ATOM 21 CA ALA B 1 15.853 -4.359 -6.699 0.001 +ATOM 22 CB ALA B 1 15.200 -4.293 -6.974 0.020 +ATOM 23 CA ALA B 2 16.663 -1.118 -4.841 0.021 +ATOM 24 CB ALA B 2 17.047 -0.820 -5.408 0.069 +ATOM 25 CA ALA B 3 14.100 1.549 -4.185 0.019 +ATOM 26 CB ALA B 3 13.490 1.161 -4.146 0.070 +ATOM 27 CA ALA B 4 15.687 3.312 -1.300 0.013 +ATOM 28 CB ALA B 4 16.399 3.011 -1.197 0.019 +ATOM 29 CA ALA B 5 15.153 6.936 -0.363 0.006 +ATOM 30 CB ALA B 5 14.496 7.069 -0.682 0.149 +ATOM 31 CA ALA B 6 15.772 7.171 3.416 0.015 +ATOM 32 CB ALA B 6 15.497 7.298 4.129 0.046 +ATOM 33 CA ALA B 7 18.414 4.383 3.017 0.021 +ATOM 34 CB ALA B 7 18.314 3.631 3.008 0.021 +ATOM 35 CA ALA B 8 20.166 6.332 0.243 0.011 +ATOM 36 CB ALA B 8 19.934 6.927 -0.075 0.193 +ATOM 37 CA ALA B 9 22.017 8.305 2.840 0.025 +ATOM 38 CB ALA B 9 21.557 8.648 3.236 0.023 +ATOM 39 CA ALA B 10 24.803 5.727 2.788 0.000 +ATOM 40 CB ALA B 10 25.077 5.163 3.238 0.321 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4672.84 ENERGY -3.98032E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.266 0.133 0.577 0.081 +ATOM 3 CA ALA A 2 3.651 -3.738 0.000 0.003 +ATOM 4 CB ALA A 2 3.168 -4.311 0.107 0.024 +ATOM 5 CA ALA A 3 3.072 -3.638 -3.767 0.005 +ATOM 6 CB ALA A 3 2.826 -3.079 -4.176 0.029 +ATOM 7 CA ALA A 4 6.240 -1.534 -4.073 0.015 +ATOM 8 CB ALA A 4 6.171 -0.795 -3.764 0.013 +ATOM 9 CA ALA A 5 8.058 -3.956 -1.777 0.017 +ATOM 10 CB ALA A 5 7.874 -4.161 -1.109 0.067 +ATOM 11 CA ALA A 6 6.656 -6.857 -3.787 0.019 +ATOM 12 CB ALA A 6 5.952 -7.027 -3.756 0.082 +ATOM 13 CA ALA A 7 7.629 -5.132 -6.995 0.013 +ATOM 14 CB ALA A 7 7.348 -4.448 -7.141 0.115 +ATOM 15 CA ALA A 8 10.863 -4.060 -5.343 0.006 +ATOM 16 CB ALA A 8 10.866 -3.718 -4.694 0.034 +ATOM 17 CA ALA A 9 11.310 -7.598 -3.969 0.006 +ATOM 18 CB ALA A 9 10.813 -8.028 -3.583 0.026 +ATOM 19 CA ALA A 10 11.060 -9.116 -7.425 0.023 +ATOM 20 CB ALA A 10 10.627 -8.578 -7.507 0.022 +TER +ATOM 21 CA ALA B 1 16.177 -2.810 -7.655 0.008 +ATOM 22 CB ALA B 1 15.656 -2.546 -8.102 0.015 +ATOM 23 CA ALA B 2 15.220 -1.487 -4.281 0.020 +ATOM 24 CB ALA B 2 15.600 -1.723 -3.706 0.156 +ATOM 25 CA ALA B 3 14.761 2.255 -4.478 0.067 +ATOM 26 CB ALA B 3 14.387 2.596 -5.098 0.019 +ATOM 27 CA ALA B 4 14.850 4.116 -1.156 0.038 +ATOM 28 CB ALA B 4 15.018 3.630 -0.583 0.011 +ATOM 29 CA ALA B 5 15.126 7.537 0.486 0.020 +ATOM 30 CB ALA B 5 14.758 8.097 0.191 0.008 +ATOM 31 CA ALA B 6 15.333 6.174 4.040 0.022 +ATOM 32 CB ALA B 6 14.591 6.073 4.132 0.186 +ATOM 33 CA ALA B 7 18.296 4.046 2.938 0.016 +ATOM 34 CB ALA B 7 18.851 3.665 2.691 0.034 +ATOM 35 CA ALA B 8 19.888 7.337 1.652 0.049 +ATOM 36 CB ALA B 8 19.535 7.829 1.154 0.111 +ATOM 37 CA ALA B 9 21.165 8.180 5.160 0.010 +ATOM 38 CB ALA B 9 20.757 8.097 5.772 0.131 +ATOM 39 CA ALA B 10 23.683 5.321 4.985 0.000 +ATOM 40 CB ALA B 10 23.785 4.606 4.922 0.078 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4680.51 ENERGY -3.17296E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.169 0.193 0.530 0.033 +ATOM 3 CA ALA A 2 4.082 -3.759 0.000 0.015 +ATOM 4 CB ALA A 2 3.802 -4.170 0.481 0.091 +ATOM 5 CA ALA A 3 3.742 -4.089 -3.748 0.020 +ATOM 6 CB ALA A 3 3.137 -3.779 -4.167 0.051 +ATOM 7 CA ALA A 4 6.974 -2.125 -4.241 0.026 +ATOM 8 CB ALA A 4 6.931 -1.447 -3.911 0.031 +ATOM 9 CA ALA A 5 8.553 -4.613 -1.798 0.017 +ATOM 10 CB ALA A 5 8.344 -4.696 -1.103 0.040 +ATOM 11 CA ALA A 6 7.508 -7.357 -4.114 0.011 +ATOM 12 CB ALA A 6 7.106 -7.897 -4.091 0.015 +ATOM 13 CA ALA A 7 8.445 -5.280 -7.140 0.001 +ATOM 14 CB ALA A 7 8.185 -4.635 -7.326 0.048 +ATOM 15 CA ALA A 8 11.953 -4.923 -5.755 0.003 +ATOM 16 CB ALA A 8 12.017 -4.184 -5.659 0.024 +ATOM 17 CA ALA A 9 12.077 -8.542 -4.551 0.018 +ATOM 18 CB ALA A 9 11.547 -8.614 -4.025 0.007 +ATOM 19 CA ALA A 10 12.379 -9.809 -8.147 0.045 +ATOM 20 CB ALA A 10 11.883 -9.690 -8.696 0.067 +TER +ATOM 21 CA ALA B 1 17.485 -4.281 -8.099 0.061 +ATOM 22 CB ALA B 1 17.647 -4.037 -8.711 0.060 +ATOM 23 CA ALA B 2 16.001 -1.464 -5.936 0.056 +ATOM 24 CB ALA B 2 15.785 -1.447 -5.225 0.085 +ATOM 25 CA ALA B 3 17.012 2.032 -4.832 0.024 +ATOM 26 CB ALA B 3 17.195 2.247 -5.527 0.030 +ATOM 27 CA ALA B 4 14.889 3.551 -2.065 0.011 +ATOM 28 CB ALA B 4 15.294 3.399 -1.508 0.019 +ATOM 29 CA ALA B 5 15.656 7.082 -0.641 0.033 +ATOM 30 CB ALA B 5 15.007 7.383 -0.664 0.011 +ATOM 31 CA ALA B 6 16.469 5.668 2.833 0.028 +ATOM 32 CB ALA B 6 15.751 5.859 2.905 0.059 +ATOM 33 CA ALA B 7 19.735 4.131 1.557 0.008 +ATOM 34 CB ALA B 7 19.631 3.533 1.195 0.143 +ATOM 35 CA ALA B 8 21.138 7.701 1.517 0.058 +ATOM 36 CB ALA B 8 20.546 8.144 1.326 0.009 +ATOM 37 CA ALA B 9 21.604 7.752 5.269 0.025 +ATOM 38 CB ALA B 9 21.299 7.248 5.637 0.012 +ATOM 39 CA ALA B 10 25.056 6.180 4.933 0.000 +ATOM 40 CB ALA B 10 25.457 5.615 5.049 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4690.51 ENERGY -2.54486E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.274 0.349 0.418 0.014 +ATOM 3 CA ALA A 2 4.546 -3.683 0.000 0.004 +ATOM 4 CB ALA A 2 4.591 -4.326 0.397 0.031 +ATOM 5 CA ALA A 3 3.633 -3.788 -3.631 0.009 +ATOM 6 CB ALA A 3 3.183 -3.605 -4.150 0.034 +ATOM 7 CA ALA A 4 6.851 -1.816 -4.324 0.004 +ATOM 8 CB ALA A 4 7.054 -1.208 -4.045 0.007 +ATOM 9 CA ALA A 5 8.739 -4.302 -2.203 0.007 +ATOM 10 CB ALA A 5 8.511 -4.558 -1.514 0.029 +ATOM 11 CA ALA A 6 7.504 -7.068 -4.494 0.034 +ATOM 12 CB ALA A 6 6.785 -7.255 -4.336 0.011 +ATOM 13 CA ALA A 7 8.455 -4.980 -7.496 0.018 +ATOM 14 CB ALA A 7 8.275 -4.243 -7.603 0.024 +ATOM 15 CA ALA A 8 11.967 -4.878 -5.992 0.009 +ATOM 16 CB ALA A 8 12.162 -4.296 -5.637 0.092 +ATOM 17 CA ALA A 9 12.221 -8.672 -6.206 0.018 +ATOM 18 CB ALA A 9 11.593 -9.069 -6.173 0.052 +ATOM 19 CA ALA A 10 12.521 -8.600 -10.031 0.007 +ATOM 20 CB ALA A 10 12.138 -8.998 -10.484 0.069 +TER +ATOM 21 CA ALA B 1 19.394 -2.900 -9.099 0.014 +ATOM 22 CB ALA B 1 19.799 -2.451 -9.388 0.075 +ATOM 23 CA ALA B 2 17.293 -0.721 -6.783 0.014 +ATOM 24 CB ALA B 2 16.613 -0.939 -6.617 0.024 +ATOM 25 CA ALA B 3 18.081 1.633 -3.913 0.039 +ATOM 26 CB ALA B 3 18.752 1.835 -4.041 0.047 +ATOM 27 CA ALA B 4 15.937 4.570 -2.730 0.026 +ATOM 28 CB ALA B 4 15.500 4.083 -2.476 0.191 +ATOM 29 CA ALA B 5 16.502 7.339 -0.183 0.052 +ATOM 30 CB ALA B 5 16.063 7.855 -0.636 0.060 +ATOM 31 CA ALA B 6 17.340 4.926 2.639 0.035 +ATOM 32 CB ALA B 6 17.296 4.256 3.114 0.030 +ATOM 33 CA ALA B 7 20.816 4.404 1.252 0.012 +ATOM 34 CB ALA B 7 20.646 3.848 0.785 0.069 +ATOM 35 CA ALA B 8 21.553 7.989 2.407 0.025 +ATOM 36 CB ALA B 8 20.981 8.471 2.206 0.055 +ATOM 37 CA ALA B 9 21.015 6.718 5.972 0.018 +ATOM 38 CB ALA B 9 20.456 6.449 5.694 0.073 +ATOM 39 CA ALA B 10 24.730 6.889 6.766 0.000 +ATOM 40 CB ALA B 10 25.084 6.326 6.501 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4700.51 ENERGY -2.70738E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.311 0.491 0.203 0.106 +ATOM 3 CA ALA A 2 3.938 -3.850 0.000 0.017 +ATOM 4 CB ALA A 2 3.373 -4.172 0.371 0.041 +ATOM 5 CA ALA A 3 3.154 -3.797 -3.749 0.010 +ATOM 6 CB ALA A 3 2.569 -3.376 -4.099 0.033 +ATOM 7 CA ALA A 4 6.382 -1.923 -4.456 0.003 +ATOM 8 CB ALA A 4 6.683 -1.248 -4.457 0.010 +ATOM 9 CA ALA A 5 8.358 -4.316 -2.238 0.023 +ATOM 10 CB ALA A 5 8.323 -4.358 -1.517 0.087 +ATOM 11 CA ALA A 6 6.497 -7.355 -3.676 0.012 +ATOM 12 CB ALA A 6 5.821 -7.479 -3.635 0.007 +ATOM 13 CA ALA A 7 7.017 -6.072 -7.189 0.028 +ATOM 14 CB ALA A 7 6.812 -5.411 -7.398 0.026 +ATOM 15 CA ALA A 8 10.728 -5.522 -6.602 0.014 +ATOM 16 CB ALA A 8 11.061 -5.101 -6.041 0.149 +ATOM 17 CA ALA A 9 11.354 -9.234 -6.205 0.011 +ATOM 18 CB ALA A 9 10.795 -9.375 -5.728 0.019 +ATOM 19 CA ALA A 10 10.860 -9.567 -9.939 0.010 +ATOM 20 CB ALA A 10 10.218 -9.609 -10.197 0.011 +TER +ATOM 21 CA ALA B 1 17.692 -3.602 -8.495 0.041 +ATOM 22 CB ALA B 1 18.125 -3.847 -8.912 0.073 +ATOM 23 CA ALA B 2 17.281 -0.172 -6.884 0.012 +ATOM 24 CB ALA B 2 16.798 0.104 -6.465 0.086 +ATOM 25 CA ALA B 3 19.258 2.537 -5.110 0.061 +ATOM 26 CB ALA B 3 19.850 2.731 -5.548 0.063 +ATOM 27 CA ALA B 4 15.955 4.217 -4.187 0.048 +ATOM 28 CB ALA B 4 15.169 4.128 -4.304 0.015 +ATOM 29 CA ALA B 5 16.354 6.985 -1.621 0.040 +ATOM 30 CB ALA B 5 15.695 7.514 -1.618 0.066 +ATOM 31 CA ALA B 6 17.324 4.414 0.992 0.035 +ATOM 32 CB ALA B 6 17.440 3.937 0.406 0.046 +ATOM 33 CA ALA B 7 21.065 4.888 0.408 0.017 +ATOM 34 CB ALA B 7 21.241 4.294 -0.063 0.069 +ATOM 35 CA ALA B 8 20.468 8.629 0.392 0.018 +ATOM 36 CB ALA B 8 19.902 8.488 -0.055 0.044 +ATOM 37 CA ALA B 9 19.864 8.382 4.131 0.008 +ATOM 38 CB ALA B 9 19.356 7.817 4.404 0.044 +ATOM 39 CA ALA B 10 23.616 8.602 4.949 0.000 +ATOM 40 CB ALA B 10 23.875 8.131 5.393 0.041 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4709.35 ENERGY -2.81527E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.173 0.632 0.287 0.031 +ATOM 3 CA ALA A 2 3.779 -3.780 0.000 0.014 +ATOM 4 CB ALA A 2 3.479 -4.277 0.443 0.036 +ATOM 5 CA ALA A 3 2.581 -3.854 -3.614 0.007 +ATOM 6 CB ALA A 3 1.956 -3.953 -3.959 0.023 +ATOM 7 CA ALA A 4 5.830 -2.389 -4.861 0.004 +ATOM 8 CB ALA A 4 5.995 -1.809 -5.281 0.049 +ATOM 9 CA ALA A 5 7.842 -4.862 -2.848 0.004 +ATOM 10 CB ALA A 5 7.927 -5.106 -2.189 0.037 +ATOM 11 CA ALA A 6 5.685 -7.627 -4.314 0.016 +ATOM 12 CB ALA A 6 5.020 -7.742 -4.112 0.025 +ATOM 13 CA ALA A 7 6.111 -6.045 -7.770 0.008 +ATOM 14 CB ALA A 7 5.456 -5.683 -7.682 0.063 +ATOM 15 CA ALA A 8 9.759 -5.264 -7.046 0.039 +ATOM 16 CB ALA A 8 10.254 -4.746 -6.765 0.031 +ATOM 17 CA ALA A 9 10.136 -9.036 -6.451 0.007 +ATOM 18 CB ALA A 9 9.769 -9.556 -6.091 0.012 +ATOM 19 CA ALA A 10 9.941 -9.658 -10.173 0.029 +ATOM 20 CB ALA A 10 9.676 -9.125 -10.591 0.049 +TER +ATOM 21 CA ALA B 1 18.237 -3.337 -8.641 0.012 +ATOM 22 CB ALA B 1 18.865 -3.001 -8.704 0.132 +ATOM 23 CA ALA B 2 16.521 -0.093 -7.667 0.036 +ATOM 24 CB ALA B 2 16.159 -0.202 -7.040 0.094 +ATOM 25 CA ALA B 3 19.242 2.464 -6.576 0.029 +ATOM 26 CB ALA B 3 19.667 2.832 -7.102 0.016 +ATOM 27 CA ALA B 4 16.780 5.008 -5.048 0.014 +ATOM 28 CB ALA B 4 16.400 4.628 -5.475 0.069 +ATOM 29 CA ALA B 5 15.890 6.976 -1.895 0.001 +ATOM 30 CB ALA B 5 15.984 7.219 -1.171 0.189 +ATOM 31 CA ALA B 6 17.107 4.117 0.354 0.059 +ATOM 32 CB ALA B 6 16.683 3.492 0.284 0.006 +ATOM 33 CA ALA B 7 20.764 4.783 -0.483 0.014 +ATOM 34 CB ALA B 7 20.964 4.513 -1.124 0.024 +ATOM 35 CA ALA B 8 19.830 8.504 -0.956 0.042 +ATOM 36 CB ALA B 8 19.433 8.735 -1.532 0.108 +ATOM 37 CA ALA B 9 18.677 8.631 2.659 0.034 +ATOM 38 CB ALA B 9 18.218 8.108 2.669 0.069 +ATOM 39 CA ALA B 10 22.230 9.332 3.917 0.000 +ATOM 40 CB ALA B 10 22.818 8.898 3.801 0.145 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4719.35 ENERGY -2.22709E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.041 0.362 0.620 0.122 +ATOM 3 CA ALA A 2 3.909 -3.790 0.000 0.010 +ATOM 4 CB ALA A 2 3.532 -3.922 0.564 0.010 +ATOM 5 CA ALA A 3 1.930 -4.054 -3.206 0.006 +ATOM 6 CB ALA A 3 1.221 -4.071 -3.307 0.016 +ATOM 7 CA ALA A 4 4.792 -2.485 -5.044 0.018 +ATOM 8 CB ALA A 4 5.107 -1.803 -4.774 0.035 +ATOM 9 CA ALA A 5 6.947 -4.937 -3.224 0.007 +ATOM 10 CB ALA A 5 7.011 -4.985 -2.460 0.035 +ATOM 11 CA ALA A 6 4.833 -7.630 -4.794 0.004 +ATOM 12 CB ALA A 6 4.126 -7.666 -4.680 0.025 +ATOM 13 CA ALA A 7 5.410 -6.040 -8.223 0.005 +ATOM 14 CB ALA A 7 4.915 -5.692 -8.675 0.043 +ATOM 15 CA ALA A 8 9.126 -6.115 -7.504 0.016 +ATOM 16 CB ALA A 8 9.601 -5.655 -7.123 0.044 +ATOM 17 CA ALA A 9 8.929 -9.587 -6.071 0.002 +ATOM 18 CB ALA A 9 8.613 -9.773 -5.398 0.041 +ATOM 19 CA ALA A 10 9.948 -11.262 -9.338 0.019 +ATOM 20 CB ALA A 10 10.007 -11.212 -10.034 0.047 +TER +ATOM 21 CA ALA B 1 17.555 -3.908 -10.162 0.005 +ATOM 22 CB ALA B 1 17.607 -3.835 -10.891 0.179 +ATOM 23 CA ALA B 2 17.553 -1.215 -7.484 0.040 +ATOM 24 CB ALA B 2 17.782 -1.687 -7.021 0.042 +ATOM 25 CA ALA B 3 18.851 2.272 -7.592 0.002 +ATOM 26 CB ALA B 3 18.634 2.817 -8.033 0.052 +ATOM 27 CA ALA B 4 15.351 3.874 -7.069 0.040 +ATOM 28 CB ALA B 4 15.206 3.113 -7.005 0.009 +ATOM 29 CA ALA B 5 15.695 6.897 -4.715 0.003 +ATOM 30 CB ALA B 5 15.646 7.613 -4.412 0.022 +ATOM 31 CA ALA B 6 16.516 4.784 -1.631 0.026 +ATOM 32 CB ALA B 6 16.183 4.105 -1.440 0.127 +ATOM 33 CA ALA B 7 20.051 4.630 -3.049 0.005 +ATOM 34 CB ALA B 7 20.195 4.343 -3.701 0.052 +ATOM 35 CA ALA B 8 19.919 8.408 -3.276 0.011 +ATOM 36 CB ALA B 8 20.002 9.125 -3.309 0.034 +ATOM 37 CA ALA B 9 18.519 8.935 0.187 0.002 +ATOM 38 CB ALA B 9 18.158 8.445 0.602 0.040 +ATOM 39 CA ALA B 10 21.882 10.035 1.734 0.000 +ATOM 40 CB ALA B 10 22.574 10.055 1.412 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4729.35 ENERGY -3.02856E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.056 +ATOM 2 CB ALA A 1 4.051 0.550 0.427 0.026 +ATOM 3 CA ALA A 2 4.139 -3.803 0.000 0.015 +ATOM 4 CB ALA A 2 3.962 -4.295 0.525 0.007 +ATOM 5 CA ALA A 3 1.888 -4.145 -3.059 0.005 +ATOM 6 CB ALA A 3 1.294 -3.705 -3.008 0.020 +ATOM 7 CA ALA A 4 4.800 -3.381 -5.310 0.038 +ATOM 8 CB ALA A 4 5.155 -2.853 -5.691 0.009 +ATOM 9 CA ALA A 5 7.100 -5.198 -2.918 0.006 +ATOM 10 CB ALA A 5 7.118 -5.051 -2.168 0.046 +ATOM 11 CA ALA A 6 4.875 -8.182 -3.402 0.006 +ATOM 12 CB ALA A 6 4.208 -8.109 -3.058 0.031 +ATOM 13 CA ALA A 7 5.775 -8.339 -7.077 0.002 +ATOM 14 CB ALA A 7 5.304 -8.133 -7.619 0.037 +ATOM 15 CA ALA A 8 9.467 -7.870 -6.183 0.018 +ATOM 16 CB ALA A 8 9.824 -7.271 -5.849 0.063 +ATOM 17 CA ALA A 9 9.529 -10.981 -3.979 0.031 +ATOM 18 CB ALA A 9 9.157 -11.589 -3.730 0.051 +ATOM 19 CA ALA A 10 10.938 -13.086 -6.840 0.013 +ATOM 20 CB ALA A 10 10.645 -13.386 -7.466 0.038 +TER +ATOM 21 CA ALA B 1 17.946 -5.901 -10.075 0.037 +ATOM 22 CB ALA B 1 17.642 -5.850 -10.715 0.073 +ATOM 23 CA ALA B 2 17.595 -3.404 -7.309 0.060 +ATOM 24 CB ALA B 2 17.966 -3.933 -6.902 0.010 +ATOM 25 CA ALA B 3 19.285 -0.567 -9.297 0.007 +ATOM 26 CB ALA B 3 19.627 -0.066 -9.828 0.136 +ATOM 27 CA ALA B 4 15.843 1.029 -9.738 0.000 +ATOM 28 CB ALA B 4 15.492 0.348 -9.796 0.148 +ATOM 29 CA ALA B 5 15.802 4.682 -8.915 0.008 +ATOM 30 CB ALA B 5 15.169 4.630 -9.265 0.021 +ATOM 31 CA ALA B 6 16.222 3.768 -5.244 0.020 +ATOM 32 CB ALA B 6 16.333 3.402 -4.584 0.018 +ATOM 33 CA ALA B 7 19.948 3.431 -5.735 0.008 +ATOM 34 CB ALA B 7 20.507 3.422 -6.174 0.016 +ATOM 35 CA ALA B 8 20.052 6.621 -7.728 0.044 +ATOM 36 CB ALA B 8 19.651 6.860 -8.320 0.049 +ATOM 37 CA ALA B 9 19.416 8.314 -4.479 0.028 +ATOM 38 CB ALA B 9 18.860 7.874 -4.462 0.040 +ATOM 39 CA ALA B 10 23.111 9.084 -3.995 0.000 +ATOM 40 CB ALA B 10 23.841 8.931 -3.796 0.206 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4737.90 ENERGY -2.90763E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.219 0.228 0.548 0.069 +ATOM 3 CA ALA A 2 3.766 -3.768 0.000 0.009 +ATOM 4 CB ALA A 2 3.425 -4.420 0.234 0.012 +ATOM 5 CA ALA A 3 2.081 -3.928 -3.363 0.045 +ATOM 6 CB ALA A 3 1.703 -3.355 -3.604 0.055 +ATOM 7 CA ALA A 4 5.132 -2.369 -5.030 0.023 +ATOM 8 CB ALA A 4 5.241 -1.663 -4.936 0.048 +ATOM 9 CA ALA A 5 7.352 -4.740 -3.213 0.029 +ATOM 10 CB ALA A 5 7.306 -4.884 -2.452 0.013 +ATOM 11 CA ALA A 6 5.166 -7.749 -4.034 0.011 +ATOM 12 CB ALA A 6 4.449 -7.734 -4.145 0.073 +ATOM 13 CA ALA A 7 6.011 -7.294 -7.667 0.004 +ATOM 14 CB ALA A 7 5.584 -7.030 -8.226 0.085 +ATOM 15 CA ALA A 8 9.482 -6.120 -6.604 0.110 +ATOM 16 CB ALA A 8 9.695 -5.784 -5.991 0.214 +ATOM 17 CA ALA A 9 10.394 -9.711 -5.670 0.007 +ATOM 18 CB ALA A 9 9.939 -9.889 -5.087 0.047 +ATOM 19 CA ALA A 10 11.360 -10.573 -9.289 0.028 +ATOM 20 CB ALA A 10 11.032 -10.895 -9.880 0.012 +TER +ATOM 21 CA ALA B 1 16.740 -4.366 -9.009 0.012 +ATOM 22 CB ALA B 1 16.736 -4.183 -9.677 0.030 +ATOM 23 CA ALA B 2 18.030 -1.447 -6.848 0.017 +ATOM 24 CB ALA B 2 18.446 -1.578 -6.191 0.016 +ATOM 25 CA ALA B 3 19.580 1.270 -8.957 0.003 +ATOM 26 CB ALA B 3 20.176 0.973 -9.292 0.035 +ATOM 27 CA ALA B 4 16.176 2.415 -10.130 0.021 +ATOM 28 CB ALA B 4 15.551 2.088 -9.966 0.052 +ATOM 29 CA ALA B 5 15.613 5.791 -8.330 0.023 +ATOM 30 CB ALA B 5 15.315 6.379 -8.111 0.015 +ATOM 31 CA ALA B 6 15.891 4.019 -5.009 0.058 +ATOM 32 CB ALA B 6 15.649 3.328 -5.263 0.038 +ATOM 33 CA ALA B 7 19.633 3.788 -5.450 0.055 +ATOM 34 CB ALA B 7 20.122 3.276 -5.322 0.018 +ATOM 35 CA ALA B 8 19.861 7.108 -7.233 0.013 +ATOM 36 CB ALA B 8 19.607 7.127 -7.952 0.137 +ATOM 37 CA ALA B 9 19.615 8.512 -3.728 0.005 +ATOM 38 CB ALA B 9 19.602 8.266 -2.933 0.094 +ATOM 39 CA ALA B 10 23.347 8.762 -3.061 0.000 +ATOM 40 CB ALA B 10 23.732 8.404 -2.557 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4747.90 ENERGY -2.62026E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.051 +ATOM 2 CB ALA A 1 4.015 0.269 0.695 0.033 +ATOM 3 CA ALA A 2 4.200 -3.726 0.000 0.009 +ATOM 4 CB ALA A 2 3.809 -4.174 0.439 0.028 +ATOM 5 CA ALA A 3 2.644 -3.878 -3.441 0.027 +ATOM 6 CB ALA A 3 1.911 -3.962 -3.623 0.013 +ATOM 7 CA ALA A 4 5.181 -1.354 -4.555 0.017 +ATOM 8 CB ALA A 4 5.126 -0.779 -4.087 0.016 +ATOM 9 CA ALA A 5 7.843 -3.720 -3.318 0.010 +ATOM 10 CB ALA A 5 7.851 -3.959 -2.610 0.071 +ATOM 11 CA ALA A 6 6.536 -6.310 -5.757 0.014 +ATOM 12 CB ALA A 6 5.991 -6.817 -5.733 0.054 +ATOM 13 CA ALA A 7 6.328 -3.410 -8.338 0.045 +ATOM 14 CB ALA A 7 5.832 -2.895 -8.341 0.008 +ATOM 15 CA ALA A 8 9.849 -2.343 -7.301 0.029 +ATOM 16 CB ALA A 8 9.988 -2.132 -6.599 0.039 +ATOM 17 CA ALA A 9 11.055 -5.868 -6.628 0.011 +ATOM 18 CB ALA A 9 10.393 -6.279 -6.562 0.023 +ATOM 19 CA ALA A 10 11.403 -6.610 -10.395 0.001 +ATOM 20 CB ALA A 10 11.035 -6.703 -11.060 0.001 +TER +ATOM 21 CA ALA B 1 16.853 0.250 -9.707 0.019 +ATOM 22 CB ALA B 1 16.527 0.843 -10.113 0.131 +ATOM 23 CA ALA B 2 18.139 0.522 -6.106 0.034 +ATOM 24 CB ALA B 2 18.540 0.421 -5.426 0.107 +ATOM 25 CA ALA B 3 19.791 3.829 -6.713 0.046 +ATOM 26 CB ALA B 3 20.436 3.548 -6.834 0.076 +ATOM 27 CA ALA B 4 16.515 5.460 -7.494 0.017 +ATOM 28 CB ALA B 4 16.115 4.933 -7.771 0.057 +ATOM 29 CA ALA B 5 16.405 7.699 -4.415 0.013 +ATOM 30 CB ALA B 5 16.063 8.254 -3.998 0.065 +ATOM 31 CA ALA B 6 15.644 4.643 -2.280 0.002 +ATOM 32 CB ALA B 6 15.256 4.083 -2.364 0.069 +ATOM 33 CA ALA B 7 19.353 3.932 -1.886 0.009 +ATOM 34 CB ALA B 7 19.864 3.378 -1.788 0.019 +ATOM 35 CA ALA B 8 20.268 7.475 -2.700 0.025 +ATOM 36 CB ALA B 8 19.936 7.641 -3.425 0.006 +ATOM 37 CA ALA B 9 19.325 8.642 0.741 0.039 +ATOM 38 CB ALA B 9 18.905 8.124 1.125 0.006 +ATOM 39 CA ALA B 10 23.010 8.018 1.278 0.000 +ATOM 40 CB ALA B 10 23.140 7.940 1.998 0.011 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4757.90 ENERGY -3.33225E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 3.955 0.694 0.301 0.040 +ATOM 3 CA ALA A 2 4.017 -3.784 0.000 0.019 +ATOM 4 CB ALA A 2 3.711 -4.249 0.416 0.027 +ATOM 5 CA ALA A 3 2.677 -4.087 -3.518 0.013 +ATOM 6 CB ALA A 3 2.096 -3.844 -3.901 0.058 +ATOM 7 CA ALA A 4 5.224 -1.658 -4.932 0.007 +ATOM 8 CB ALA A 4 5.100 -0.958 -5.025 0.031 +ATOM 9 CA ALA A 5 8.019 -2.822 -2.552 0.049 +ATOM 10 CB ALA A 5 7.738 -2.745 -1.845 0.011 +ATOM 11 CA ALA A 6 7.819 -6.324 -3.923 0.037 +ATOM 12 CB ALA A 6 7.299 -6.804 -3.770 0.039 +ATOM 13 CA ALA A 7 7.515 -4.921 -7.501 0.011 +ATOM 14 CB ALA A 7 6.904 -4.493 -7.703 0.022 +ATOM 15 CA ALA A 8 10.691 -2.850 -6.826 0.004 +ATOM 16 CB ALA A 8 10.966 -2.422 -6.205 0.033 +ATOM 17 CA ALA A 9 12.820 -5.967 -6.298 0.004 +ATOM 18 CB ALA A 9 12.598 -6.589 -5.987 0.050 +ATOM 19 CA ALA A 10 11.646 -7.480 -9.578 0.002 +ATOM 20 CB ALA A 10 10.931 -7.430 -9.742 0.050 +TER +ATOM 21 CA ALA B 1 17.591 -1.791 -10.406 0.003 +ATOM 22 CB ALA B 1 17.176 -1.193 -10.714 0.137 +ATOM 23 CA ALA B 2 17.553 -0.144 -6.925 0.019 +ATOM 24 CB ALA B 2 17.598 -0.635 -6.339 0.249 +ATOM 25 CA ALA B 3 19.557 2.810 -8.214 0.088 +ATOM 26 CB ALA B 3 20.008 2.575 -8.722 0.030 +ATOM 27 CA ALA B 4 16.262 4.555 -8.943 0.058 +ATOM 28 CB ALA B 4 15.734 4.050 -9.234 0.022 +ATOM 29 CA ALA B 5 16.506 6.920 -6.021 0.014 +ATOM 30 CB ALA B 5 16.305 7.628 -6.296 0.061 +ATOM 31 CA ALA B 6 16.005 4.116 -3.564 0.002 +ATOM 32 CB ALA B 6 15.846 3.361 -3.581 0.017 +ATOM 33 CA ALA B 7 19.766 3.439 -3.183 0.004 +ATOM 34 CB ALA B 7 20.360 3.013 -3.546 0.054 +ATOM 35 CA ALA B 8 20.739 7.031 -4.153 0.002 +ATOM 36 CB ALA B 8 20.418 7.216 -4.798 0.109 +ATOM 37 CA ALA B 9 19.990 8.188 -0.573 0.015 +ATOM 38 CB ALA B 9 19.489 8.002 -0.116 0.055 +ATOM 39 CA ALA B 10 23.644 7.493 0.381 0.000 +ATOM 40 CB ALA B 10 23.952 7.169 1.014 0.104 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4766.56 ENERGY -2.84501E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.575 -0.111 0.128 0.070 +ATOM 3 CA ALA A 2 3.806 -3.777 0.000 0.019 +ATOM 4 CB ALA A 2 3.247 -4.228 0.340 0.018 +ATOM 5 CA ALA A 3 3.359 -4.010 -3.759 0.015 +ATOM 6 CB ALA A 3 2.965 -4.205 -4.338 0.012 +ATOM 7 CA ALA A 4 5.857 -1.138 -4.072 0.033 +ATOM 8 CB ALA A 4 5.960 -0.414 -3.813 0.037 +ATOM 9 CA ALA A 5 8.329 -2.966 -1.913 0.008 +ATOM 10 CB ALA A 5 8.076 -2.860 -1.228 0.020 +ATOM 11 CA ALA A 6 7.774 -6.231 -3.861 0.009 +ATOM 12 CB ALA A 6 7.114 -6.443 -3.477 0.033 +ATOM 13 CA ALA A 7 7.949 -4.281 -7.069 0.020 +ATOM 14 CB ALA A 7 7.282 -4.024 -6.961 0.060 +ATOM 15 CA ALA A 8 10.956 -2.394 -5.625 0.015 +ATOM 16 CB ALA A 8 11.003 -2.181 -4.943 0.040 +ATOM 17 CA ALA A 9 13.020 -5.553 -6.089 0.003 +ATOM 18 CB ALA A 9 13.006 -6.286 -5.916 0.036 +ATOM 19 CA ALA A 10 11.705 -6.357 -9.569 0.008 +ATOM 20 CB ALA A 10 11.148 -6.005 -9.781 0.004 +TER +ATOM 21 CA ALA B 1 17.084 -0.560 -10.626 0.090 +ATOM 22 CB ALA B 1 17.268 0.120 -10.465 0.035 +ATOM 23 CA ALA B 2 16.988 0.098 -6.858 0.045 +ATOM 24 CB ALA B 2 16.687 -0.609 -6.689 0.028 +ATOM 25 CA ALA B 3 19.075 3.163 -7.261 0.018 +ATOM 26 CB ALA B 3 19.177 3.235 -7.979 0.119 +ATOM 27 CA ALA B 4 15.941 5.265 -7.773 0.044 +ATOM 28 CB ALA B 4 15.736 4.615 -7.808 0.002 +ATOM 29 CA ALA B 5 16.212 7.056 -4.428 0.005 +ATOM 30 CB ALA B 5 15.870 7.680 -4.377 0.091 +ATOM 31 CA ALA B 6 16.546 3.657 -2.797 0.011 +ATOM 32 CB ALA B 6 16.579 3.245 -3.347 0.104 +ATOM 33 CA ALA B 7 20.353 3.634 -3.345 0.010 +ATOM 34 CB ALA B 7 20.693 3.456 -3.960 0.060 +ATOM 35 CA ALA B 8 20.516 7.278 -2.052 0.018 +ATOM 36 CB ALA B 8 20.352 7.891 -2.372 0.029 +ATOM 37 CA ALA B 9 20.370 6.184 1.546 0.026 +ATOM 38 CB ALA B 9 19.886 5.750 1.888 0.095 +ATOM 39 CA ALA B 10 23.974 4.885 1.390 0.000 +ATOM 40 CB ALA B 10 24.417 4.717 2.016 0.097 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4776.56 ENERGY -3.62986E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.245 0.085 0.621 0.034 +ATOM 3 CA ALA A 2 3.796 -3.778 0.000 0.010 +ATOM 4 CB ALA A 2 3.252 -4.205 0.276 0.033 +ATOM 5 CA ALA A 3 3.798 -3.851 -3.789 0.001 +ATOM 6 CB ALA A 3 3.302 -3.524 -4.224 0.026 +ATOM 7 CA ALA A 4 6.839 -1.498 -4.122 0.003 +ATOM 8 CB ALA A 4 6.845 -0.849 -3.855 0.094 +ATOM 9 CA ALA A 5 8.896 -3.858 -1.977 0.038 +ATOM 10 CB ALA A 5 8.644 -4.149 -1.399 0.030 +ATOM 11 CA ALA A 6 8.539 -6.674 -4.472 0.008 +ATOM 12 CB ALA A 6 7.890 -6.995 -4.646 0.179 +ATOM 13 CA ALA A 7 8.826 -4.209 -7.329 0.029 +ATOM 14 CB ALA A 7 8.438 -3.591 -7.340 0.034 +ATOM 15 CA ALA A 8 12.163 -3.099 -6.012 0.016 +ATOM 16 CB ALA A 8 12.284 -2.915 -5.315 0.009 +ATOM 17 CA ALA A 9 13.104 -6.826 -5.651 0.018 +ATOM 18 CB ALA A 9 12.466 -7.140 -5.661 0.011 +ATOM 19 CA ALA A 10 12.916 -7.260 -9.396 0.051 +ATOM 20 CB ALA A 10 12.173 -7.233 -9.573 0.047 +TER +ATOM 21 CA ALA B 1 16.902 -1.408 -11.348 0.017 +ATOM 22 CB ALA B 1 16.432 -1.172 -11.926 0.023 +ATOM 23 CA ALA B 2 17.571 -0.173 -7.820 0.013 +ATOM 24 CB ALA B 2 18.276 -0.362 -7.572 0.020 +ATOM 25 CA ALA B 3 18.816 3.273 -8.879 0.076 +ATOM 26 CB ALA B 3 18.955 3.502 -9.610 0.066 +ATOM 27 CA ALA B 4 15.575 5.223 -7.967 0.016 +ATOM 28 CB ALA B 4 15.128 4.587 -7.830 0.003 +ATOM 29 CA ALA B 5 16.946 6.255 -4.589 0.015 +ATOM 30 CB ALA B 5 16.663 6.047 -3.922 0.050 +ATOM 31 CA ALA B 6 17.472 2.558 -3.649 0.004 +ATOM 32 CB ALA B 6 17.285 1.998 -4.045 0.051 +ATOM 33 CA ALA B 7 21.196 3.127 -4.149 0.029 +ATOM 34 CB ALA B 7 21.116 3.304 -4.800 0.021 +ATOM 35 CA ALA B 8 20.883 6.197 -1.959 0.033 +ATOM 36 CB ALA B 8 20.770 6.947 -1.930 0.143 +ATOM 37 CA ALA B 9 20.421 4.089 1.166 0.030 +ATOM 38 CB ALA B 9 19.998 3.450 1.267 0.098 +ATOM 39 CA ALA B 10 23.963 2.859 0.692 0.000 +ATOM 40 CB ALA B 10 24.059 2.147 0.755 0.091 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4784.92 ENERGY 4.86598E+00 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.161 0.221 0.619 0.006 +ATOM 3 CA ALA A 2 4.120 -3.801 0.000 0.007 +ATOM 4 CB ALA A 2 3.696 -4.207 0.404 0.026 +ATOM 5 CA ALA A 3 3.757 -3.913 -3.785 0.022 +ATOM 6 CB ALA A 3 3.168 -3.731 -4.156 0.023 +ATOM 7 CA ALA A 4 7.079 -2.168 -4.133 0.017 +ATOM 8 CB ALA A 4 7.205 -1.435 -3.842 0.023 +ATOM 9 CA ALA A 5 8.653 -4.844 -2.046 0.020 +ATOM 10 CB ALA A 5 8.551 -5.050 -1.352 0.034 +ATOM 11 CA ALA A 6 7.959 -7.395 -4.803 0.017 +ATOM 12 CB ALA A 6 7.279 -7.706 -4.957 0.025 +ATOM 13 CA ALA A 7 9.022 -4.955 -7.417 0.006 +ATOM 14 CB ALA A 7 8.775 -4.188 -7.496 0.006 +ATOM 15 CA ALA A 8 12.410 -4.737 -5.707 0.007 +ATOM 16 CB ALA A 8 12.650 -4.346 -5.105 0.023 +ATOM 17 CA ALA A 9 12.269 -8.338 -4.555 0.004 +ATOM 18 CB ALA A 9 11.595 -8.672 -4.316 0.060 +ATOM 19 CA ALA A 10 13.236 -9.579 -8.036 0.011 +ATOM 20 CB ALA A 10 12.925 -9.399 -8.710 0.038 +TER +ATOM 21 CA ALA B 1 15.858 -3.190 -11.002 0.012 +ATOM 22 CB ALA B 1 15.377 -3.087 -11.613 0.018 +ATOM 23 CA ALA B 2 18.231 -1.000 -9.039 0.034 +ATOM 24 CB ALA B 2 18.945 -1.154 -8.906 0.055 +ATOM 25 CA ALA B 3 18.511 2.640 -10.306 0.003 +ATOM 26 CB ALA B 3 18.835 2.983 -10.811 0.001 +ATOM 27 CA ALA B 4 14.991 3.131 -9.068 0.007 +ATOM 28 CB ALA B 4 14.396 2.993 -8.690 0.017 +ATOM 29 CA ALA B 5 15.908 4.759 -5.608 0.099 +ATOM 30 CB ALA B 5 15.793 5.196 -5.077 0.028 +ATOM 31 CA ALA B 6 17.328 1.383 -4.138 0.065 +ATOM 32 CB ALA B 6 17.120 0.600 -4.722 0.497 +ATOM 33 CA ALA B 7 20.702 1.455 -5.857 0.025 +ATOM 34 CB ALA B 7 21.204 1.454 -6.537 0.185 +ATOM 35 CA ALA B 8 21.549 4.460 -3.808 0.007 +ATOM 36 CB ALA B 8 21.417 5.256 -3.682 0.212 +ATOM 37 CA ALA B 9 20.238 2.864 -0.583 0.007 +ATOM 38 CB ALA B 9 19.639 2.498 -0.873 0.034 +ATOM 39 CA ALA B 10 23.201 0.621 -0.473 0.000 +ATOM 40 CB ALA B 10 22.890 0.233 0.216 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4794.32 ENERGY -2.41578E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.256 0.156 0.531 0.024 +ATOM 3 CA ALA A 2 3.843 -3.800 0.000 0.015 +ATOM 4 CB ALA A 2 3.319 -4.231 0.267 0.006 +ATOM 5 CA ALA A 3 3.356 -3.850 -3.746 0.019 +ATOM 6 CB ALA A 3 2.752 -3.806 -4.180 0.010 +ATOM 7 CA ALA A 4 6.938 -2.647 -4.160 0.010 +ATOM 8 CB ALA A 4 7.113 -1.947 -4.092 0.010 +ATOM 9 CA ALA A 5 8.033 -4.842 -1.255 0.021 +ATOM 10 CB ALA A 5 7.813 -4.851 -0.599 0.020 +ATOM 11 CA ALA A 6 6.604 -7.799 -3.241 0.011 +ATOM 12 CB ALA A 6 5.866 -7.702 -3.238 0.031 +ATOM 13 CA ALA A 7 8.591 -6.706 -6.293 0.004 +ATOM 14 CB ALA A 7 8.467 -6.089 -6.677 0.005 +ATOM 15 CA ALA A 8 11.725 -6.105 -4.169 0.006 +ATOM 16 CB ALA A 8 11.782 -5.619 -3.642 0.002 +ATOM 17 CA ALA A 9 11.420 -9.619 -2.855 0.004 +ATOM 18 CB ALA A 9 10.829 -9.550 -2.374 0.011 +ATOM 19 CA ALA A 10 12.240 -11.001 -6.312 0.007 +ATOM 20 CB ALA A 10 11.907 -10.749 -6.914 0.048 +TER +ATOM 21 CA ALA B 1 14.379 -5.306 -10.540 0.002 +ATOM 22 CB ALA B 1 13.669 -5.117 -10.805 0.060 +ATOM 23 CA ALA B 2 17.168 -3.074 -9.359 0.021 +ATOM 24 CB ALA B 2 17.835 -3.242 -9.027 0.026 +ATOM 25 CA ALA B 3 17.127 0.111 -11.563 0.025 +ATOM 26 CB ALA B 3 17.308 0.052 -12.266 0.032 +ATOM 27 CA ALA B 4 14.607 1.766 -9.232 0.074 +ATOM 28 CB ALA B 4 14.204 1.124 -9.316 0.011 +ATOM 29 CA ALA B 5 16.327 3.562 -6.366 0.027 +ATOM 30 CB ALA B 5 15.961 3.984 -5.838 0.122 +ATOM 31 CA ALA B 6 16.562 -0.138 -5.782 0.040 +ATOM 32 CB ALA B 6 16.144 -0.696 -6.058 0.061 +ATOM 33 CA ALA B 7 20.344 -0.062 -6.238 0.031 +ATOM 34 CB ALA B 7 20.822 0.134 -6.684 0.072 +ATOM 35 CA ALA B 8 20.566 3.423 -4.929 0.021 +ATOM 36 CB ALA B 8 20.622 4.099 -5.504 0.020 +ATOM 37 CA ALA B 9 19.294 2.286 -1.582 0.080 +ATOM 38 CB ALA B 9 18.646 1.952 -1.277 0.027 +ATOM 39 CA ALA B 10 22.139 -0.129 -0.952 0.000 +ATOM 40 CB ALA B 10 21.491 -0.616 -0.877 0.190 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4804.24 ENERGY -3.11341E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.213 0.229 0.580 0.035 +ATOM 3 CA ALA A 2 3.812 -3.792 0.000 0.002 +ATOM 4 CB ALA A 2 3.211 -4.223 0.178 0.024 +ATOM 5 CA ALA A 3 4.035 -3.799 -3.800 0.015 +ATOM 6 CB ALA A 3 3.727 -3.741 -4.456 0.004 +ATOM 7 CA ALA A 4 7.597 -2.442 -3.584 0.033 +ATOM 8 CB ALA A 4 7.779 -1.730 -3.378 0.049 +ATOM 9 CA ALA A 5 8.309 -4.744 -0.641 0.006 +ATOM 10 CB ALA A 5 8.017 -4.682 -0.011 0.003 +ATOM 11 CA ALA A 6 6.843 -7.755 -2.544 0.002 +ATOM 12 CB ALA A 6 6.155 -7.961 -2.348 0.011 +ATOM 13 CA ALA A 7 8.492 -6.642 -5.740 0.008 +ATOM 14 CB ALA A 7 8.350 -6.000 -6.105 0.015 +ATOM 15 CA ALA A 8 11.813 -6.489 -3.850 0.005 +ATOM 16 CB ALA A 8 12.058 -6.013 -3.324 0.032 +ATOM 17 CA ALA A 9 11.019 -9.857 -2.303 0.008 +ATOM 18 CB ALA A 9 10.367 -10.139 -2.121 0.011 +ATOM 19 CA ALA A 10 11.590 -11.616 -5.665 0.002 +ATOM 20 CB ALA A 10 11.130 -11.561 -6.238 0.019 +TER +ATOM 21 CA ALA B 1 13.755 -6.232 -10.307 0.015 +ATOM 22 CB ALA B 1 13.080 -6.537 -10.282 0.059 +ATOM 23 CA ALA B 2 16.240 -3.605 -9.089 0.026 +ATOM 24 CB ALA B 2 16.726 -3.686 -8.552 0.007 +ATOM 25 CA ALA B 3 17.405 -0.828 -11.291 0.005 +ATOM 26 CB ALA B 3 17.104 -1.137 -11.883 0.020 +ATOM 27 CA ALA B 4 14.818 1.593 -9.631 0.000 +ATOM 28 CB ALA B 4 14.453 0.989 -9.596 0.049 +ATOM 29 CA ALA B 5 16.011 3.066 -6.410 0.061 +ATOM 30 CB ALA B 5 15.915 3.462 -5.816 0.009 +ATOM 31 CA ALA B 6 16.794 -0.264 -4.766 0.040 +ATOM 32 CB ALA B 6 16.531 -0.959 -5.110 0.313 +ATOM 33 CA ALA B 7 20.174 -0.227 -6.445 0.052 +ATOM 34 CB ALA B 7 20.522 -0.029 -7.038 0.039 +ATOM 35 CA ALA B 8 21.181 2.843 -4.537 0.035 +ATOM 36 CB ALA B 8 21.024 3.512 -4.723 0.019 +ATOM 37 CA ALA B 9 19.070 1.927 -1.617 0.007 +ATOM 38 CB ALA B 9 18.506 1.556 -1.718 0.203 +ATOM 39 CA ALA B 10 21.741 -0.299 -0.032 0.000 +ATOM 40 CB ALA B 10 22.512 -0.259 0.095 0.331 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4814.24 ENERGY -3.00201E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.257 0.426 0.377 0.009 +ATOM 3 CA ALA A 2 3.952 -3.823 0.000 0.002 +ATOM 4 CB ALA A 2 3.432 -4.271 0.272 0.020 +ATOM 5 CA ALA A 3 4.563 -3.964 -3.736 0.003 +ATOM 6 CB ALA A 3 3.918 -3.828 -4.102 0.008 +ATOM 7 CA ALA A 4 8.175 -2.915 -3.162 0.006 +ATOM 8 CB ALA A 4 8.383 -2.346 -2.757 0.032 +ATOM 9 CA ALA A 5 8.736 -5.942 -0.953 0.019 +ATOM 10 CB ALA A 5 8.313 -6.055 -0.362 0.011 +ATOM 11 CA ALA A 6 7.060 -8.146 -3.562 0.015 +ATOM 12 CB ALA A 6 6.380 -7.875 -3.472 0.025 +ATOM 13 CA ALA A 7 9.311 -6.638 -6.185 0.010 +ATOM 14 CB ALA A 7 9.255 -5.973 -6.357 0.005 +ATOM 15 CA ALA A 8 12.392 -7.066 -3.948 0.002 +ATOM 16 CB ALA A 8 12.488 -6.759 -3.269 0.027 +ATOM 17 CA ALA A 9 11.356 -10.609 -2.951 0.017 +ATOM 18 CB ALA A 9 10.785 -10.791 -2.584 0.030 +ATOM 19 CA ALA A 10 11.280 -11.784 -6.564 0.046 +ATOM 20 CB ALA A 10 10.704 -11.732 -7.005 0.015 +TER +ATOM 21 CA ALA B 1 14.936 -6.368 -11.271 0.020 +ATOM 22 CB ALA B 1 14.305 -6.462 -11.590 0.081 +ATOM 23 CA ALA B 2 16.097 -3.794 -8.611 0.010 +ATOM 24 CB ALA B 2 16.636 -4.059 -8.118 0.006 +ATOM 25 CA ALA B 3 17.424 -0.727 -10.383 0.069 +ATOM 26 CB ALA B 3 17.615 -0.479 -11.106 0.026 +ATOM 27 CA ALA B 4 14.274 1.332 -9.345 0.006 +ATOM 28 CB ALA B 4 13.798 0.833 -9.064 0.032 +ATOM 29 CA ALA B 5 16.245 3.054 -6.685 0.038 +ATOM 30 CB ALA B 5 16.072 3.816 -6.540 0.032 +ATOM 31 CA ALA B 6 16.293 -0.259 -4.849 0.169 +ATOM 32 CB ALA B 6 16.323 -0.849 -5.223 0.076 +ATOM 33 CA ALA B 7 19.872 -1.155 -5.900 0.041 +ATOM 34 CB ALA B 7 20.259 -0.980 -6.524 0.078 +ATOM 35 CA ALA B 8 20.864 2.086 -4.259 0.127 +ATOM 36 CB ALA B 8 20.610 2.890 -4.332 0.003 +ATOM 37 CA ALA B 9 20.625 0.813 -0.675 0.082 +ATOM 38 CB ALA B 9 20.205 0.414 -1.058 0.025 +ATOM 39 CA ALA B 10 23.666 -0.412 1.200 0.000 +ATOM 40 CB ALA B 10 23.518 -0.134 1.887 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4823.67 ENERGY -2.91351E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.263 0.425 0.303 0.006 +ATOM 3 CA ALA A 2 3.674 -3.803 0.000 0.015 +ATOM 4 CB ALA A 2 3.084 -4.195 0.176 0.013 +ATOM 5 CA ALA A 3 3.909 -3.718 -3.785 0.018 +ATOM 6 CB ALA A 3 3.287 -3.493 -4.089 0.003 +ATOM 7 CA ALA A 4 7.684 -3.018 -3.429 0.011 +ATOM 8 CB ALA A 4 7.998 -2.381 -3.218 0.009 +ATOM 9 CA ALA A 5 7.894 -5.957 -1.067 0.000 +ATOM 10 CB ALA A 5 7.710 -5.808 -0.360 0.021 +ATOM 11 CA ALA A 6 6.219 -8.109 -3.703 0.005 +ATOM 12 CB ALA A 6 5.575 -7.839 -3.952 0.028 +ATOM 13 CA ALA A 7 8.585 -6.650 -6.238 0.002 +ATOM 14 CB ALA A 7 8.574 -5.900 -6.138 0.006 +ATOM 15 CA ALA A 8 11.438 -7.441 -3.908 0.008 +ATOM 16 CB ALA A 8 11.495 -7.202 -3.242 0.023 +ATOM 17 CA ALA A 9 10.312 -11.081 -3.766 0.022 +ATOM 18 CB ALA A 9 9.701 -11.331 -3.478 0.025 +ATOM 19 CA ALA A 10 9.722 -11.104 -7.541 0.011 +ATOM 20 CB ALA A 10 9.083 -10.925 -7.896 0.007 +TER +ATOM 21 CA ALA B 1 14.953 -6.445 -11.343 0.030 +ATOM 22 CB ALA B 1 15.131 -6.533 -12.051 0.034 +ATOM 23 CA ALA B 2 14.664 -3.867 -8.683 0.024 +ATOM 24 CB ALA B 2 15.130 -3.824 -8.041 0.144 +ATOM 25 CA ALA B 3 15.868 -1.109 -11.014 0.004 +ATOM 26 CB ALA B 3 16.219 -1.146 -11.692 0.038 +ATOM 27 CA ALA B 4 13.651 1.606 -9.402 0.006 +ATOM 28 CB ALA B 4 13.283 1.306 -8.801 0.065 +ATOM 29 CA ALA B 5 15.583 3.105 -6.522 0.012 +ATOM 30 CB ALA B 5 15.832 3.778 -6.377 0.089 +ATOM 31 CA ALA B 6 14.518 0.231 -4.248 0.006 +ATOM 32 CB ALA B 6 14.292 -0.372 -4.707 0.002 +ATOM 33 CA ALA B 7 17.882 -1.497 -4.826 0.018 +ATOM 34 CB ALA B 7 18.130 -1.504 -5.511 0.180 +ATOM 35 CA ALA B 8 20.053 1.597 -3.745 0.060 +ATOM 36 CB ALA B 8 20.041 2.257 -4.142 0.048 +ATOM 37 CA ALA B 9 20.701 0.223 -0.212 0.063 +ATOM 38 CB ALA B 9 20.096 -0.117 0.004 0.015 +ATOM 39 CA ALA B 10 24.182 0.448 1.335 0.000 +ATOM 40 CB ALA B 10 24.287 1.068 1.845 0.213 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4833.33 ENERGY -2.10510E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.203 0.113 0.555 0.029 +ATOM 3 CA ALA A 2 4.010 -3.845 0.000 0.036 +ATOM 4 CB ALA A 2 3.682 -4.487 -0.064 0.107 +ATOM 5 CA ALA A 3 4.336 -3.985 -3.771 0.036 +ATOM 6 CB ALA A 3 4.091 -3.573 -4.337 0.042 +ATOM 7 CA ALA A 4 8.106 -3.498 -3.408 0.008 +ATOM 8 CB ALA A 4 8.449 -2.825 -3.293 0.049 +ATOM 9 CA ALA A 5 8.341 -6.118 -0.697 0.004 +ATOM 10 CB ALA A 5 8.475 -5.954 -0.001 0.032 +ATOM 11 CA ALA A 6 6.002 -8.424 -2.585 0.013 +ATOM 12 CB ALA A 6 5.255 -8.356 -2.464 0.036 +ATOM 13 CA ALA A 7 7.920 -7.628 -5.774 0.017 +ATOM 14 CB ALA A 7 7.966 -7.000 -6.104 0.029 +ATOM 15 CA ALA A 8 11.176 -8.596 -4.063 0.008 +ATOM 16 CB ALA A 8 11.475 -8.232 -3.513 0.038 +ATOM 17 CA ALA A 9 9.638 -11.904 -3.035 0.038 +ATOM 18 CB ALA A 9 9.025 -11.955 -2.628 0.022 +ATOM 19 CA ALA A 10 8.964 -12.675 -6.679 0.060 +ATOM 20 CB ALA A 10 8.280 -12.455 -6.926 0.051 +TER +ATOM 21 CA ALA B 1 14.699 -8.919 -9.095 0.008 +ATOM 22 CB ALA B 1 14.807 -9.463 -9.423 0.172 +ATOM 23 CA ALA B 2 13.029 -5.533 -8.861 0.008 +ATOM 24 CB ALA B 2 12.815 -5.147 -8.260 0.011 +ATOM 25 CA ALA B 3 16.129 -3.805 -10.390 0.036 +ATOM 26 CB ALA B 3 15.956 -3.763 -11.147 0.016 +ATOM 27 CA ALA B 4 14.755 -0.341 -9.518 0.015 +ATOM 28 CB ALA B 4 13.995 -0.297 -9.589 0.003 +ATOM 29 CA ALA B 5 16.007 2.055 -6.753 0.010 +ATOM 30 CB ALA B 5 16.101 2.781 -6.670 0.025 +ATOM 31 CA ALA B 6 14.237 0.074 -4.086 0.005 +ATOM 32 CB ALA B 6 13.523 -0.147 -3.905 0.050 +ATOM 33 CA ALA B 7 16.910 -2.517 -4.511 0.011 +ATOM 34 CB ALA B 7 17.226 -3.048 -4.983 0.008 +ATOM 35 CA ALA B 8 19.900 -0.093 -4.398 0.040 +ATOM 36 CB ALA B 8 20.076 0.358 -4.933 0.009 +ATOM 37 CA ALA B 9 20.695 -0.536 -0.807 0.015 +ATOM 38 CB ALA B 9 20.638 -1.289 -0.925 0.030 +ATOM 39 CA ALA B 10 23.918 1.485 -0.355 0.000 +ATOM 40 CB ALA B 10 23.547 2.157 -0.592 0.222 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4843.33 ENERGY -2.96979E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.203 0.053 0.603 0.038 +ATOM 3 CA ALA A 2 4.013 -3.783 0.000 0.010 +ATOM 4 CB ALA A 2 3.412 -3.992 0.320 0.030 +ATOM 5 CA ALA A 3 3.934 -3.893 -3.792 0.049 +ATOM 6 CB ALA A 3 3.593 -3.406 -4.219 0.011 +ATOM 7 CA ALA A 4 7.713 -3.726 -3.860 0.003 +ATOM 8 CB ALA A 4 8.141 -3.224 -3.581 0.051 +ATOM 9 CA ALA A 5 7.818 -6.655 -1.409 0.007 +ATOM 10 CB ALA A 5 7.363 -6.755 -0.823 0.012 +ATOM 11 CA ALA A 6 5.750 -8.731 -3.799 0.008 +ATOM 12 CB ALA A 6 5.059 -8.889 -3.647 0.046 +ATOM 13 CA ALA A 7 7.907 -7.486 -6.692 0.004 +ATOM 14 CB ALA A 7 7.923 -6.762 -7.041 0.050 +ATOM 15 CA ALA A 8 10.983 -8.079 -4.572 0.007 +ATOM 16 CB ALA A 8 11.179 -7.711 -3.955 0.004 +ATOM 17 CA ALA A 9 9.782 -11.526 -3.728 0.025 +ATOM 18 CB ALA A 9 9.144 -11.665 -3.251 0.013 +ATOM 19 CA ALA A 10 9.527 -12.480 -7.427 0.009 +ATOM 20 CB ALA A 10 9.215 -12.534 -8.097 0.139 +TER +ATOM 21 CA ALA B 1 13.636 -7.364 -10.437 0.016 +ATOM 22 CB ALA B 1 13.462 -7.655 -11.045 0.086 +ATOM 23 CA ALA B 2 13.498 -4.813 -7.585 0.065 +ATOM 24 CB ALA B 2 13.400 -5.070 -6.927 0.044 +ATOM 25 CA ALA B 3 16.063 -2.461 -9.057 0.028 +ATOM 26 CB ALA B 3 15.924 -2.489 -9.746 0.079 +ATOM 27 CA ALA B 4 13.572 0.443 -8.530 0.012 +ATOM 28 CB ALA B 4 13.246 -0.154 -8.199 0.054 +ATOM 29 CA ALA B 5 15.639 2.065 -5.830 0.029 +ATOM 30 CB ALA B 5 15.936 2.695 -5.850 0.019 +ATOM 31 CA ALA B 6 14.137 -0.381 -3.436 0.017 +ATOM 32 CB ALA B 6 13.468 -0.734 -3.767 0.059 +ATOM 33 CA ALA B 7 16.982 -2.764 -4.213 0.036 +ATOM 34 CB ALA B 7 16.935 -3.131 -4.939 0.006 +ATOM 35 CA ALA B 8 19.565 -0.074 -4.841 0.031 +ATOM 36 CB ALA B 8 19.457 0.465 -5.362 0.023 +ATOM 37 CA ALA B 9 20.342 0.570 -1.203 0.125 +ATOM 38 CB ALA B 9 19.706 0.942 -0.886 0.032 +ATOM 39 CA ALA B 10 23.316 -0.632 0.771 0.000 +ATOM 40 CB ALA B 10 23.757 -0.043 0.878 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4853.33 ENERGY -3.09230E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.349 0.038 0.481 0.094 +ATOM 3 CA ALA A 2 4.199 -3.719 0.000 0.005 +ATOM 4 CB ALA A 2 3.702 -4.244 0.367 0.004 +ATOM 5 CA ALA A 3 3.296 -3.859 -3.674 0.006 +ATOM 6 CB ALA A 3 2.912 -3.373 -4.037 0.008 +ATOM 7 CA ALA A 4 7.003 -3.566 -4.500 0.006 +ATOM 8 CB ALA A 4 7.398 -2.974 -4.319 0.056 +ATOM 9 CA ALA A 5 7.657 -6.357 -2.054 0.000 +ATOM 10 CB ALA A 5 7.210 -6.420 -1.439 0.054 +ATOM 11 CA ALA A 6 6.058 -8.785 -4.471 0.006 +ATOM 12 CB ALA A 6 5.340 -8.834 -4.576 0.017 +ATOM 13 CA ALA A 7 8.310 -7.353 -7.224 0.006 +ATOM 14 CB ALA A 7 8.343 -6.624 -7.336 0.060 +ATOM 15 CA ALA A 8 11.354 -8.449 -5.303 0.013 +ATOM 16 CB ALA A 8 11.634 -8.129 -4.716 0.052 +ATOM 17 CA ALA A 9 9.645 -11.722 -4.346 0.007 +ATOM 18 CB ALA A 9 8.998 -11.523 -4.059 0.061 +ATOM 19 CA ALA A 10 9.552 -13.054 -7.946 0.001 +ATOM 20 CB ALA A 10 9.680 -13.320 -8.641 0.007 +TER +ATOM 21 CA ALA B 1 11.760 -4.684 -10.275 0.028 +ATOM 22 CB ALA B 1 11.296 -4.136 -10.426 0.165 +ATOM 23 CA ALA B 2 13.693 -4.333 -6.963 0.001 +ATOM 24 CB ALA B 2 14.078 -4.832 -6.569 0.015 +ATOM 25 CA ALA B 3 16.501 -2.140 -8.439 0.040 +ATOM 26 CB ALA B 3 16.416 -2.651 -9.086 0.103 +ATOM 27 CA ALA B 4 13.770 0.462 -7.996 0.030 +ATOM 28 CB ALA B 4 13.091 0.264 -7.893 0.041 +ATOM 29 CA ALA B 5 15.587 2.094 -5.054 0.020 +ATOM 30 CB ALA B 5 15.819 2.717 -4.890 0.138 +ATOM 31 CA ALA B 6 15.027 -1.065 -3.056 0.020 +ATOM 32 CB ALA B 6 14.632 -1.690 -2.883 0.067 +ATOM 33 CA ALA B 7 18.129 -2.702 -4.440 0.020 +ATOM 34 CB ALA B 7 18.153 -3.032 -5.079 0.102 +ATOM 35 CA ALA B 8 19.703 0.805 -4.439 0.051 +ATOM 36 CB ALA B 8 19.366 1.127 -5.020 0.048 +ATOM 37 CA ALA B 9 19.097 1.128 -0.734 0.065 +ATOM 38 CB ALA B 9 18.449 1.507 -0.892 0.054 +ATOM 39 CA ALA B 10 21.438 -1.890 -0.659 0.000 +ATOM 40 CB ALA B 10 21.677 -1.837 -1.409 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4863.33 ENERGY -2.47112E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 3.836 0.388 0.618 0.015 +ATOM 3 CA ALA A 2 4.134 -3.788 0.000 0.012 +ATOM 4 CB ALA A 2 4.107 -4.322 0.507 0.020 +ATOM 5 CA ALA A 3 3.294 -3.708 -3.687 0.006 +ATOM 6 CB ALA A 3 2.675 -3.353 -3.949 0.019 +ATOM 7 CA ALA A 4 6.915 -2.776 -4.484 0.031 +ATOM 8 CB ALA A 4 7.212 -2.153 -4.416 0.018 +ATOM 9 CA ALA A 5 8.141 -5.476 -2.163 0.009 +ATOM 10 CB ALA A 5 7.972 -5.446 -1.417 0.015 +ATOM 11 CA ALA A 6 5.556 -7.923 -3.595 0.017 +ATOM 12 CB ALA A 6 4.825 -7.908 -3.521 0.080 +ATOM 13 CA ALA A 7 7.267 -7.716 -6.882 0.013 +ATOM 14 CB ALA A 7 7.370 -7.078 -7.207 0.023 +ATOM 15 CA ALA A 8 10.494 -8.470 -4.987 0.014 +ATOM 16 CB ALA A 8 11.034 -8.098 -4.548 0.009 +ATOM 17 CA ALA A 9 9.160 -11.825 -3.753 0.024 +ATOM 18 CB ALA A 9 8.579 -11.817 -3.340 0.029 +ATOM 19 CA ALA A 10 9.464 -13.054 -7.336 0.022 +ATOM 20 CB ALA A 10 8.999 -13.522 -7.664 0.009 +TER +ATOM 21 CA ALA B 1 10.725 -3.584 -8.557 0.013 +ATOM 22 CB ALA B 1 10.469 -2.996 -8.165 0.031 +ATOM 23 CA ALA B 2 13.865 -4.227 -6.441 0.012 +ATOM 24 CB ALA B 2 14.259 -4.893 -6.217 0.024 +ATOM 25 CA ALA B 3 15.368 -1.381 -8.553 0.007 +ATOM 26 CB ALA B 3 15.840 -1.424 -9.184 0.063 +ATOM 27 CA ALA B 4 12.630 0.994 -7.259 0.029 +ATOM 28 CB ALA B 4 11.944 0.922 -7.035 0.031 +ATOM 29 CA ALA B 5 14.771 2.033 -4.420 0.003 +ATOM 30 CB ALA B 5 14.789 2.763 -3.966 0.020 +ATOM 31 CA ALA B 6 15.820 -1.345 -2.982 0.017 +ATOM 32 CB ALA B 6 15.430 -1.954 -3.106 0.019 +ATOM 33 CA ALA B 7 19.116 -1.242 -4.884 0.025 +ATOM 34 CB ALA B 7 18.910 -1.051 -5.512 0.065 +ATOM 35 CA ALA B 8 19.815 2.239 -3.606 0.002 +ATOM 36 CB ALA B 8 19.543 2.825 -3.936 0.014 +ATOM 37 CA ALA B 9 19.390 1.218 -0.010 0.009 +ATOM 38 CB ALA B 9 18.697 1.328 0.036 0.273 +ATOM 39 CA ALA B 10 19.613 -2.498 0.768 0.000 +ATOM 40 CB ALA B 10 20.187 -3.057 0.630 0.032 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4872.09 ENERGY -2.76040E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.175 0.221 0.594 0.010 +ATOM 3 CA ALA A 2 4.033 -3.807 0.000 0.010 +ATOM 4 CB ALA A 2 3.690 -4.497 0.049 0.041 +ATOM 5 CA ALA A 3 3.263 -3.688 -3.708 0.001 +ATOM 6 CB ALA A 3 2.865 -3.143 -4.063 0.040 +ATOM 7 CA ALA A 4 6.982 -3.292 -4.411 0.011 +ATOM 8 CB ALA A 4 7.524 -2.804 -4.177 0.005 +ATOM 9 CA ALA A 5 7.926 -5.914 -1.849 0.019 +ATOM 10 CB ALA A 5 7.525 -5.771 -1.207 0.047 +ATOM 11 CA ALA A 6 5.325 -8.260 -3.294 0.004 +ATOM 12 CB ALA A 6 4.550 -8.124 -3.145 0.021 +ATOM 13 CA ALA A 7 6.704 -7.441 -6.733 0.024 +ATOM 14 CB ALA A 7 6.637 -6.743 -6.985 0.072 +ATOM 15 CA ALA A 8 10.172 -7.918 -5.408 0.016 +ATOM 16 CB ALA A 8 10.347 -7.349 -5.012 0.019 +ATOM 17 CA ALA A 9 9.496 -11.478 -4.537 0.001 +ATOM 18 CB ALA A 9 8.986 -11.673 -4.036 0.018 +ATOM 19 CA ALA A 10 8.620 -12.246 -8.166 0.028 +ATOM 20 CB ALA A 10 7.925 -12.415 -8.464 0.075 +TER +ATOM 21 CA ALA B 1 10.781 -3.196 -8.344 0.046 +ATOM 22 CB ALA B 1 10.336 -3.442 -7.875 0.122 +ATOM 23 CA ALA B 2 14.277 -3.243 -6.892 0.006 +ATOM 24 CB ALA B 2 14.365 -3.883 -7.262 0.072 +ATOM 25 CA ALA B 3 14.927 0.322 -8.059 0.084 +ATOM 26 CB ALA B 3 15.456 0.233 -8.457 0.030 +ATOM 27 CA ALA B 4 12.127 1.825 -6.039 0.019 +ATOM 28 CB ALA B 4 11.445 1.521 -5.941 0.013 +ATOM 29 CA ALA B 5 14.633 2.586 -3.237 0.039 +ATOM 30 CB ALA B 5 14.394 3.074 -2.795 0.039 +ATOM 31 CA ALA B 6 15.403 -1.076 -2.800 0.003 +ATOM 32 CB ALA B 6 15.488 -1.829 -2.867 0.075 +ATOM 33 CA ALA B 7 18.771 -0.738 -4.617 0.059 +ATOM 34 CB ALA B 7 18.617 -0.659 -5.302 0.038 +ATOM 35 CA ALA B 8 19.697 1.907 -1.956 0.060 +ATOM 36 CB ALA B 8 19.316 2.554 -1.842 0.025 +ATOM 37 CA ALA B 9 18.342 -0.163 0.843 0.003 +ATOM 38 CB ALA B 9 17.869 -0.095 0.211 0.010 +ATOM 39 CA ALA B 10 20.744 -3.137 1.044 0.000 +ATOM 40 CB ALA B 10 20.908 -3.155 0.392 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4882.09 ENERGY -3.74518E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.239 0.266 0.556 0.016 +ATOM 3 CA ALA A 2 3.891 -3.763 0.000 0.007 +ATOM 4 CB ALA A 2 3.590 -3.848 0.631 0.041 +ATOM 5 CA ALA A 3 3.476 -3.813 -3.794 0.007 +ATOM 6 CB ALA A 3 2.769 -3.732 -4.071 0.026 +ATOM 7 CA ALA A 4 7.108 -2.810 -4.044 0.011 +ATOM 8 CB ALA A 4 7.623 -2.403 -3.641 0.042 +ATOM 9 CA ALA A 5 8.120 -6.112 -2.584 0.017 +ATOM 10 CB ALA A 5 8.061 -6.206 -1.864 0.028 +ATOM 11 CA ALA A 6 5.643 -7.917 -4.841 0.006 +ATOM 12 CB ALA A 6 4.923 -7.964 -4.690 0.027 +ATOM 13 CA ALA A 7 6.877 -5.795 -7.753 0.009 +ATOM 14 CB ALA A 7 6.620 -5.071 -7.916 0.006 +ATOM 15 CA ALA A 8 10.445 -6.559 -6.843 0.017 +ATOM 16 CB ALA A 8 10.747 -6.352 -6.203 0.004 +ATOM 17 CA ALA A 9 9.538 -10.252 -6.394 0.015 +ATOM 18 CB ALA A 9 8.960 -10.408 -5.876 0.054 +ATOM 19 CA ALA A 10 8.017 -10.436 -9.882 0.052 +ATOM 20 CB ALA A 10 7.296 -10.297 -10.010 0.043 +TER +ATOM 21 CA ALA B 1 12.435 -1.594 -10.342 0.017 +ATOM 22 CB ALA B 1 12.082 -0.941 -10.078 0.076 +ATOM 23 CA ALA B 2 14.674 -1.377 -7.311 0.012 +ATOM 24 CB ALA B 2 14.805 -1.989 -7.639 0.009 +ATOM 25 CA ALA B 3 14.781 2.397 -7.027 0.008 +ATOM 26 CB ALA B 3 15.046 2.788 -7.620 0.032 +ATOM 27 CA ALA B 4 11.942 2.354 -4.609 0.015 +ATOM 28 CB ALA B 4 11.468 1.836 -4.740 0.087 +ATOM 29 CA ALA B 5 14.369 2.483 -1.691 0.008 +ATOM 30 CB ALA B 5 14.160 2.555 -1.016 0.047 +ATOM 31 CA ALA B 6 15.108 -1.072 -2.509 0.038 +ATOM 32 CB ALA B 6 14.620 -1.482 -2.968 0.164 +ATOM 33 CA ALA B 7 18.436 0.120 -3.855 0.057 +ATOM 34 CB ALA B 7 18.638 0.191 -4.579 0.086 +ATOM 35 CA ALA B 8 19.273 1.576 -0.482 0.043 +ATOM 36 CB ALA B 8 19.076 2.100 -0.115 0.038 +ATOM 37 CA ALA B 9 18.506 -1.795 1.138 0.079 +ATOM 38 CB ALA B 9 17.867 -1.582 0.727 0.084 +ATOM 39 CA ALA B 10 21.849 -3.032 -0.143 0.000 +ATOM 40 CB ALA B 10 22.494 -2.757 -0.108 0.016 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4892.09 ENERGY -3.39444E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.245 0.254 0.517 0.025 +ATOM 3 CA ALA A 2 3.840 -3.754 0.000 0.003 +ATOM 4 CB ALA A 2 3.406 -4.146 0.426 0.017 +ATOM 5 CA ALA A 3 3.234 -3.648 -3.756 0.003 +ATOM 6 CB ALA A 3 2.499 -3.488 -4.010 0.020 +ATOM 7 CA ALA A 4 6.604 -2.084 -4.498 0.012 +ATOM 8 CB ALA A 4 6.942 -1.541 -4.093 0.012 +ATOM 9 CA ALA A 5 8.338 -5.290 -3.538 0.011 +ATOM 10 CB ALA A 5 8.488 -5.227 -2.826 0.074 +ATOM 11 CA ALA A 6 5.741 -7.166 -5.610 0.036 +ATOM 12 CB ALA A 6 5.090 -7.443 -5.614 0.043 +ATOM 13 CA ALA A 7 6.835 -5.074 -8.596 0.014 +ATOM 14 CB ALA A 7 6.808 -4.334 -8.655 0.045 +ATOM 15 CA ALA A 8 10.449 -6.218 -8.005 0.004 +ATOM 16 CB ALA A 8 10.960 -5.687 -7.734 0.075 +ATOM 17 CA ALA A 9 9.306 -9.796 -7.719 0.018 +ATOM 18 CB ALA A 9 8.854 -10.085 -7.253 0.041 +ATOM 19 CA ALA A 10 7.855 -9.771 -11.189 0.040 +ATOM 20 CB ALA A 10 7.157 -9.717 -11.345 0.045 +TER +ATOM 21 CA ALA B 1 12.670 -0.082 -11.439 0.010 +ATOM 22 CB ALA B 1 12.395 0.598 -11.225 0.009 +ATOM 23 CA ALA B 2 14.309 -1.136 -8.256 0.035 +ATOM 24 CB ALA B 2 14.576 -1.883 -8.213 0.070 +ATOM 25 CA ALA B 3 14.777 2.506 -7.226 0.033 +ATOM 26 CB ALA B 3 14.947 2.788 -7.940 0.041 +ATOM 27 CA ALA B 4 11.863 2.233 -4.851 0.011 +ATOM 28 CB ALA B 4 11.757 1.500 -5.130 0.110 +ATOM 29 CA ALA B 5 13.126 1.235 -1.431 0.030 +ATOM 30 CB ALA B 5 12.895 0.969 -0.717 0.135 +ATOM 31 CA ALA B 6 15.000 -1.701 -3.107 0.066 +ATOM 32 CB ALA B 6 14.796 -1.414 -3.782 0.067 +ATOM 33 CA ALA B 7 17.878 0.649 -3.791 0.037 +ATOM 34 CB ALA B 7 17.891 1.054 -4.440 0.014 +ATOM 35 CA ALA B 8 18.590 1.403 -0.140 0.014 +ATOM 36 CB ALA B 8 18.324 1.976 0.298 0.050 +ATOM 37 CA ALA B 9 18.821 -2.286 0.513 0.013 +ATOM 38 CB ALA B 9 18.302 -2.653 0.580 0.173 +ATOM 39 CA ALA B 10 22.252 -2.561 -1.021 0.000 +ATOM 40 CB ALA B 10 22.759 -1.980 -1.202 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4902.09 ENERGY -3.44274E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.281 0.221 0.565 0.024 +ATOM 3 CA ALA A 2 3.657 -3.808 0.000 0.015 +ATOM 4 CB ALA A 2 3.545 -4.113 0.676 0.107 +ATOM 5 CA ALA A 3 2.184 -3.738 -3.504 0.009 +ATOM 6 CB ALA A 3 1.780 -3.188 -3.782 0.018 +ATOM 7 CA ALA A 4 5.636 -2.828 -4.901 0.014 +ATOM 8 CB ALA A 4 6.004 -2.187 -4.796 0.008 +ATOM 9 CA ALA A 5 7.347 -5.164 -2.534 0.007 +ATOM 10 CB ALA A 5 7.385 -4.852 -1.878 0.028 +ATOM 11 CA ALA A 6 5.071 -7.989 -3.625 0.023 +ATOM 12 CB ALA A 6 4.408 -8.162 -3.355 0.018 +ATOM 13 CA ALA A 7 5.373 -6.863 -7.252 0.012 +ATOM 14 CB ALA A 7 5.184 -6.181 -7.501 0.071 +ATOM 15 CA ALA A 8 9.114 -7.143 -7.020 0.004 +ATOM 16 CB ALA A 8 9.650 -6.656 -6.968 0.030 +ATOM 17 CA ALA A 9 8.708 -10.832 -6.211 0.014 +ATOM 18 CB ALA A 9 8.161 -11.187 -5.801 0.094 +ATOM 19 CA ALA A 10 7.902 -11.513 -9.825 0.044 +ATOM 20 CB ALA A 10 7.242 -11.221 -10.211 0.031 +TER +ATOM 21 CA ALA B 1 11.084 -3.518 -10.879 0.036 +ATOM 22 CB ALA B 1 10.418 -3.347 -11.083 0.040 +ATOM 23 CA ALA B 2 13.833 -3.443 -8.180 0.002 +ATOM 24 CB ALA B 2 14.400 -3.557 -7.758 0.019 +ATOM 25 CA ALA B 3 13.591 0.305 -7.795 0.019 +ATOM 26 CB ALA B 3 13.546 0.450 -8.504 0.050 +ATOM 27 CA ALA B 4 10.202 0.032 -6.006 0.020 +ATOM 28 CB ALA B 4 10.544 -0.664 -6.208 0.056 +ATOM 29 CA ALA B 5 11.801 0.266 -2.601 0.010 +ATOM 30 CB ALA B 5 11.631 0.114 -1.975 0.212 +ATOM 31 CA ALA B 6 13.996 -2.792 -3.392 0.019 +ATOM 32 CB ALA B 6 13.690 -3.008 -4.026 0.135 +ATOM 33 CA ALA B 7 16.816 -0.501 -4.416 0.008 +ATOM 34 CB ALA B 7 16.810 -0.378 -5.138 0.069 +ATOM 35 CA ALA B 8 16.775 1.196 -1.054 0.019 +ATOM 36 CB ALA B 8 16.240 1.417 -1.371 0.072 +ATOM 37 CA ALA B 9 17.750 -2.084 0.673 0.005 +ATOM 38 CB ALA B 9 17.951 -2.812 0.559 0.002 +ATOM 39 CA ALA B 10 21.249 -1.856 -0.735 0.000 +ATOM 40 CB ALA B 10 21.564 -1.549 -0.165 0.095 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4912.09 ENERGY -3.35410E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.232 0.168 0.576 0.020 +ATOM 3 CA ALA A 2 3.672 -3.821 0.000 0.007 +ATOM 4 CB ALA A 2 3.170 -4.093 0.507 0.093 +ATOM 5 CA ALA A 3 1.568 -3.785 -3.181 0.011 +ATOM 6 CB ALA A 3 0.976 -3.356 -3.285 0.028 +ATOM 7 CA ALA A 4 4.514 -2.429 -5.168 0.009 +ATOM 8 CB ALA A 4 5.039 -2.015 -5.404 0.016 +ATOM 9 CA ALA A 5 6.666 -5.009 -3.494 0.005 +ATOM 10 CB ALA A 5 6.842 -4.774 -2.848 0.028 +ATOM 11 CA ALA A 6 3.971 -7.614 -4.070 0.002 +ATOM 12 CB ALA A 6 3.211 -7.617 -3.784 0.000 +ATOM 13 CA ALA A 7 3.987 -6.901 -7.816 0.026 +ATOM 14 CB ALA A 7 3.780 -6.292 -8.146 0.005 +ATOM 15 CA ALA A 8 7.764 -6.590 -7.689 0.016 +ATOM 16 CB ALA A 8 8.275 -6.238 -7.375 0.150 +ATOM 17 CA ALA A 9 8.147 -10.168 -6.625 0.002 +ATOM 18 CB ALA A 9 8.092 -10.566 -6.001 0.004 +ATOM 19 CA ALA A 10 7.447 -11.357 -10.157 0.001 +ATOM 20 CB ALA A 10 6.882 -11.027 -10.471 0.019 +TER +ATOM 21 CA ALA B 1 10.246 -4.138 -10.803 0.026 +ATOM 22 CB ALA B 1 9.541 -4.139 -10.714 0.035 +ATOM 23 CA ALA B 2 13.441 -3.734 -8.747 0.017 +ATOM 24 CB ALA B 2 14.075 -3.731 -9.137 0.087 +ATOM 25 CA ALA B 3 12.523 -0.085 -8.596 0.005 +ATOM 26 CB ALA B 3 12.414 0.378 -9.189 0.090 +ATOM 27 CA ALA B 4 9.278 -1.091 -6.797 0.011 +ATOM 28 CB ALA B 4 9.018 -1.658 -6.528 0.041 +ATOM 29 CA ALA B 5 10.698 -0.534 -3.309 0.041 +ATOM 30 CB ALA B 5 10.314 -0.689 -2.690 0.038 +ATOM 31 CA ALA B 6 12.799 -3.723 -3.438 0.008 +ATOM 32 CB ALA B 6 12.900 -4.116 -3.997 0.068 +ATOM 33 CA ALA B 7 15.874 -1.900 -4.945 0.008 +ATOM 34 CB ALA B 7 15.739 -1.754 -5.591 0.011 +ATOM 35 CA ALA B 8 15.688 0.917 -2.356 0.011 +ATOM 36 CB ALA B 8 15.031 1.309 -2.544 0.137 +ATOM 37 CA ALA B 9 16.057 -1.654 0.487 0.020 +ATOM 38 CB ALA B 9 16.098 -2.355 0.241 0.016 +ATOM 39 CA ALA B 10 19.943 -2.064 0.565 0.000 +ATOM 40 CB ALA B 10 20.524 -1.548 0.420 0.381 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4922.09 ENERGY -2.87537E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.262 0.170 0.523 0.002 +ATOM 3 CA ALA A 2 3.836 -3.774 0.000 0.002 +ATOM 4 CB ALA A 2 3.329 -4.266 0.154 0.016 +ATOM 5 CA ALA A 3 0.912 -3.777 -2.510 0.039 +ATOM 6 CB ALA A 3 0.290 -3.612 -2.149 0.010 +ATOM 7 CA ALA A 4 3.340 -2.447 -5.137 0.030 +ATOM 8 CB ALA A 4 3.564 -1.740 -5.228 0.003 +ATOM 9 CA ALA A 5 5.982 -4.823 -3.873 0.009 +ATOM 10 CB ALA A 5 6.270 -4.971 -3.218 0.033 +ATOM 11 CA ALA A 6 3.992 -7.661 -5.336 0.020 +ATOM 12 CB ALA A 6 3.390 -7.970 -5.104 0.001 +ATOM 13 CA ALA A 7 3.461 -5.703 -8.514 0.014 +ATOM 14 CB ALA A 7 3.423 -4.899 -8.429 0.020 +ATOM 15 CA ALA A 8 7.220 -5.547 -9.060 0.007 +ATOM 16 CB ALA A 8 7.909 -5.271 -9.007 0.041 +ATOM 17 CA ALA A 9 7.621 -9.201 -8.050 0.010 +ATOM 18 CB ALA A 9 7.221 -9.682 -7.621 0.031 +ATOM 19 CA ALA A 10 7.175 -10.607 -11.523 0.013 +ATOM 20 CB ALA A 10 6.485 -10.766 -11.840 0.017 +TER +ATOM 21 CA ALA B 1 11.093 -2.842 -12.650 0.006 +ATOM 22 CB ALA B 1 10.414 -2.696 -12.452 0.044 +ATOM 23 CA ALA B 2 13.421 -3.284 -9.667 0.021 +ATOM 24 CB ALA B 2 14.129 -3.323 -9.817 0.045 +ATOM 25 CA ALA B 3 12.884 0.376 -8.882 0.056 +ATOM 26 CB ALA B 3 12.872 1.015 -9.199 0.028 +ATOM 27 CA ALA B 4 9.637 -0.222 -6.920 0.016 +ATOM 28 CB ALA B 4 9.323 -0.842 -6.647 0.171 +ATOM 29 CA ALA B 5 10.521 -1.085 -3.266 0.006 +ATOM 30 CB ALA B 5 9.993 -1.440 -2.733 0.050 +ATOM 31 CA ALA B 6 12.690 -4.055 -4.357 0.046 +ATOM 32 CB ALA B 6 12.506 -4.402 -4.980 0.139 +ATOM 33 CA ALA B 7 15.682 -1.831 -4.938 0.014 +ATOM 34 CB ALA B 7 15.382 -1.808 -5.644 0.096 +ATOM 35 CA ALA B 8 14.810 0.687 -2.310 0.042 +ATOM 36 CB ALA B 8 14.561 1.344 -2.268 0.087 +ATOM 37 CA ALA B 9 14.792 -2.119 0.111 0.062 +ATOM 38 CB ALA B 9 14.346 -2.452 -0.332 0.031 +ATOM 39 CA ALA B 10 18.621 -2.033 0.440 0.000 +ATOM 40 CB ALA B 10 18.504 -1.586 0.902 0.132 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4932.09 ENERGY -2.76072E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.177 0.183 0.591 0.046 +ATOM 3 CA ALA A 2 3.934 -3.806 0.000 0.051 +ATOM 4 CB ALA A 2 3.745 -4.031 0.655 0.042 +ATOM 5 CA ALA A 3 1.061 -4.158 -2.418 0.015 +ATOM 6 CB ALA A 3 0.351 -4.194 -2.216 0.036 +ATOM 7 CA ALA A 4 2.952 -2.406 -5.132 0.019 +ATOM 8 CB ALA A 4 3.270 -1.737 -5.365 0.069 +ATOM 9 CA ALA A 5 5.959 -4.648 -4.325 0.007 +ATOM 10 CB ALA A 5 6.230 -4.792 -3.672 0.082 +ATOM 11 CA ALA A 6 3.953 -7.717 -5.223 0.034 +ATOM 12 CB ALA A 6 3.621 -8.008 -4.658 0.034 +ATOM 13 CA ALA A 7 2.978 -6.174 -8.553 0.020 +ATOM 14 CB ALA A 7 2.643 -5.666 -8.839 0.123 +ATOM 15 CA ALA A 8 6.603 -5.228 -9.021 0.011 +ATOM 16 CB ALA A 8 7.323 -5.109 -8.730 0.027 +ATOM 17 CA ALA A 9 7.691 -8.825 -8.413 0.003 +ATOM 18 CB ALA A 9 7.587 -8.761 -7.727 0.038 +ATOM 19 CA ALA A 10 6.274 -9.849 -11.782 0.032 +ATOM 20 CB ALA A 10 5.716 -9.497 -12.115 0.035 +TER +ATOM 21 CA ALA B 1 11.784 -3.588 -13.256 0.014 +ATOM 22 CB ALA B 1 11.201 -3.215 -13.505 0.031 +ATOM 23 CA ALA B 2 13.057 -3.760 -9.659 0.059 +ATOM 24 CB ALA B 2 13.577 -4.220 -9.551 0.043 +ATOM 25 CA ALA B 3 13.455 -0.062 -8.785 0.023 +ATOM 26 CB ALA B 3 13.672 0.253 -9.417 0.007 +ATOM 27 CA ALA B 4 9.874 -0.460 -7.521 0.025 +ATOM 28 CB ALA B 4 9.484 -1.093 -7.392 0.016 +ATOM 29 CA ALA B 5 10.115 -1.056 -3.848 0.029 +ATOM 30 CB ALA B 5 9.414 -1.363 -3.832 0.108 +ATOM 31 CA ALA B 6 12.414 -3.855 -5.013 0.073 +ATOM 32 CB ALA B 6 12.051 -3.879 -5.638 0.042 +ATOM 33 CA ALA B 7 15.359 -1.400 -4.847 0.033 +ATOM 34 CB ALA B 7 15.650 -0.937 -5.352 0.031 +ATOM 35 CA ALA B 8 13.796 0.895 -2.261 0.039 +ATOM 36 CB ALA B 8 13.213 1.262 -2.244 0.024 +ATOM 37 CA ALA B 9 13.754 -1.754 0.429 0.003 +ATOM 38 CB ALA B 9 13.189 -2.066 -0.011 0.051 +ATOM 39 CA ALA B 10 17.070 -3.432 1.170 0.000 +ATOM 40 CB ALA B 10 17.645 -2.831 1.095 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4941.80 ENERGY -2.84899E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.324 0.336 0.386 0.030 +ATOM 3 CA ALA A 2 3.871 -3.796 0.000 0.016 +ATOM 4 CB ALA A 2 3.519 -4.327 0.495 0.019 +ATOM 5 CA ALA A 3 1.381 -3.603 -2.917 0.013 +ATOM 6 CB ALA A 3 0.696 -3.362 -2.873 0.012 +ATOM 7 CA ALA A 4 3.932 -1.643 -4.888 0.014 +ATOM 8 CB ALA A 4 3.826 -0.991 -4.538 0.003 +ATOM 9 CA ALA A 5 6.384 -4.537 -4.511 0.031 +ATOM 10 CB ALA A 5 6.421 -4.655 -3.835 0.041 +ATOM 11 CA ALA A 6 4.085 -7.010 -6.082 0.007 +ATOM 12 CB ALA A 6 3.440 -7.398 -5.849 0.063 +ATOM 13 CA ALA A 7 2.934 -4.542 -8.699 0.014 +ATOM 14 CB ALA A 7 2.531 -4.003 -8.418 0.001 +ATOM 15 CA ALA A 8 6.584 -3.697 -9.245 0.017 +ATOM 16 CB ALA A 8 6.826 -3.217 -8.743 0.085 +ATOM 17 CA ALA A 9 7.702 -7.334 -9.054 0.016 +ATOM 18 CB ALA A 9 7.553 -7.702 -8.385 0.058 +ATOM 19 CA ALA A 10 6.136 -8.298 -12.359 0.006 +ATOM 20 CB ALA A 10 5.466 -8.137 -12.590 0.012 +TER +ATOM 21 CA ALA B 1 10.926 -1.368 -12.361 0.037 +ATOM 22 CB ALA B 1 11.045 -0.687 -12.111 0.032 +ATOM 23 CA ALA B 2 12.470 -2.679 -9.148 0.039 +ATOM 24 CB ALA B 2 12.688 -3.316 -9.433 0.010 +ATOM 25 CA ALA B 3 13.692 0.749 -8.313 0.030 +ATOM 26 CB ALA B 3 13.679 1.134 -8.981 0.021 +ATOM 27 CA ALA B 4 10.097 1.534 -7.449 0.036 +ATOM 28 CB ALA B 4 9.453 1.170 -7.780 0.022 +ATOM 29 CA ALA B 5 10.287 -0.193 -4.063 0.007 +ATOM 30 CB ALA B 5 9.594 -0.637 -4.056 0.171 +ATOM 31 CA ALA B 6 12.923 -2.876 -4.268 0.076 +ATOM 32 CB ALA B 6 13.490 -3.018 -4.855 0.093 +ATOM 33 CA ALA B 7 15.449 -0.153 -3.405 0.023 +ATOM 34 CB ALA B 7 15.502 0.449 -3.773 0.065 +ATOM 35 CA ALA B 8 13.447 0.688 -0.359 0.017 +ATOM 36 CB ALA B 8 12.756 1.020 -0.295 0.073 +ATOM 37 CA ALA B 9 13.634 -2.951 0.760 0.029 +ATOM 38 CB ALA B 9 13.359 -3.016 0.085 0.022 +ATOM 39 CA ALA B 10 17.374 -3.211 0.094 0.000 +ATOM 40 CB ALA B 10 17.537 -2.586 0.517 0.180 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4948.38 ENERGY -2.42588E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +HELIX 2 H2 ALA 13 ALA 19 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 3.793 0.648 0.381 0.023 +ATOM 3 CA ALA A 2 3.952 -3.823 0.000 0.008 +ATOM 4 CB ALA A 2 3.973 -4.158 0.677 0.130 +ATOM 5 CA ALA A 3 1.691 -3.911 -3.017 0.001 +ATOM 6 CB ALA A 3 1.057 -4.050 -2.859 0.042 +ATOM 7 CA ALA A 4 4.166 -1.982 -5.192 0.013 +ATOM 8 CB ALA A 4 4.782 -1.600 -5.351 0.002 +ATOM 9 CA ALA A 5 6.730 -4.602 -4.017 0.037 +ATOM 10 CB ALA A 5 6.206 -4.756 -3.425 0.165 +ATOM 11 CA ALA A 6 4.307 -7.468 -4.464 0.067 +ATOM 12 CB ALA A 6 3.621 -7.609 -4.153 0.068 +ATOM 13 CA ALA A 7 3.306 -6.284 -7.920 0.016 +ATOM 14 CB ALA A 7 2.796 -5.777 -8.109 0.009 +ATOM 15 CA ALA A 8 6.949 -5.396 -8.707 0.023 +ATOM 16 CB ALA A 8 7.326 -4.768 -8.649 0.036 +ATOM 17 CA ALA A 9 7.790 -9.025 -7.907 0.009 +ATOM 18 CB ALA A 9 7.447 -9.017 -7.231 0.046 +ATOM 19 CA ALA A 10 5.559 -10.252 -10.774 0.007 +ATOM 20 CB ALA A 10 4.889 -10.004 -10.911 0.019 +TER +ATOM 21 CA ALA B 1 10.393 -4.003 -11.579 0.029 +ATOM 22 CB ALA B 1 9.826 -3.600 -11.700 0.034 +ATOM 23 CA ALA B 2 12.918 -4.510 -8.740 0.029 +ATOM 24 CB ALA B 2 13.553 -4.927 -8.814 0.059 +ATOM 25 CA ALA B 3 13.883 -0.776 -8.721 0.007 +ATOM 26 CB ALA B 3 14.491 -0.405 -8.899 0.020 +ATOM 27 CA ALA B 4 10.448 0.549 -7.690 0.028 +ATOM 28 CB ALA B 4 9.813 0.306 -8.062 0.135 +ATOM 29 CA ALA B 5 9.986 -0.702 -4.165 0.016 +ATOM 30 CB ALA B 5 9.563 -1.028 -3.708 0.082 +ATOM 31 CA ALA B 6 12.914 -3.018 -4.302 0.010 +ATOM 32 CB ALA B 6 12.696 -3.450 -4.879 0.014 +ATOM 33 CA ALA B 7 14.907 0.157 -3.875 0.013 +ATOM 34 CB ALA B 7 14.880 0.659 -4.402 0.103 +ATOM 35 CA ALA B 8 13.259 0.780 -0.578 0.001 +ATOM 36 CB ALA B 8 12.530 0.835 -0.782 0.018 +ATOM 37 CA ALA B 9 14.143 -2.805 0.391 0.069 +ATOM 38 CB ALA B 9 14.191 -3.479 0.097 0.087 +ATOM 39 CA ALA B 10 17.726 -3.600 1.306 0.000 +ATOM 40 CB ALA B 10 17.813 -2.953 1.703 0.009 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4957.72 ENERGY -2.40067E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.278 0.554 0.204 0.019 +ATOM 3 CA ALA A 2 3.643 -3.838 0.000 0.030 +ATOM 4 CB ALA A 2 3.374 -4.052 0.604 0.024 +ATOM 5 CA ALA A 3 1.411 -3.629 -3.061 0.019 +ATOM 6 CB ALA A 3 0.797 -3.227 -3.013 0.032 +ATOM 7 CA ALA A 4 4.309 -2.015 -4.924 0.060 +ATOM 8 CB ALA A 4 4.398 -1.297 -4.737 0.034 +ATOM 9 CA ALA A 5 6.685 -4.780 -3.815 0.026 +ATOM 10 CB ALA A 5 6.946 -5.242 -3.275 0.028 +ATOM 11 CA ALA A 6 3.992 -7.497 -4.128 0.019 +ATOM 12 CB ALA A 6 3.434 -7.311 -3.648 0.141 +ATOM 13 CA ALA A 7 3.120 -6.295 -7.561 0.004 +ATOM 14 CB ALA A 7 2.514 -5.855 -7.795 0.036 +ATOM 15 CA ALA A 8 6.920 -6.302 -8.128 0.013 +ATOM 16 CB ALA A 8 7.525 -5.862 -8.260 0.014 +ATOM 17 CA ALA A 9 7.299 -10.065 -7.192 0.017 +ATOM 18 CB ALA A 9 7.217 -9.809 -6.497 0.023 +ATOM 19 CA ALA A 10 4.652 -11.132 -9.713 0.015 +ATOM 20 CB ALA A 10 3.974 -10.846 -9.702 0.004 +TER +ATOM 21 CA ALA B 1 10.772 -4.339 -11.875 0.026 +ATOM 22 CB ALA B 1 10.475 -3.707 -11.845 0.051 +ATOM 23 CA ALA B 2 13.252 -4.355 -8.963 0.031 +ATOM 24 CB ALA B 2 13.980 -4.540 -8.719 0.029 +ATOM 25 CA ALA B 3 13.254 -0.581 -8.742 0.006 +ATOM 26 CB ALA B 3 13.198 -0.087 -9.281 0.074 +ATOM 27 CA ALA B 4 9.472 -0.709 -8.068 0.027 +ATOM 28 CB ALA B 4 9.305 -1.334 -7.681 0.058 +ATOM 29 CA ALA B 5 9.422 -0.281 -4.360 0.051 +ATOM 30 CB ALA B 5 8.890 -0.565 -4.033 0.016 +ATOM 31 CA ALA B 6 11.938 -3.061 -3.599 0.032 +ATOM 32 CB ALA B 6 11.987 -3.657 -4.022 0.042 +ATOM 33 CA ALA B 7 15.006 -0.882 -4.139 0.036 +ATOM 34 CB ALA B 7 15.337 -0.488 -4.696 0.100 +ATOM 35 CA ALA B 8 14.010 0.963 -1.007 0.011 +ATOM 36 CB ALA B 8 13.737 1.404 -0.451 0.021 +ATOM 37 CA ALA B 9 14.352 -2.134 1.160 0.030 +ATOM 38 CB ALA B 9 13.886 -2.647 1.226 0.048 +ATOM 39 CA ALA B 10 17.553 -3.490 2.809 0.000 +ATOM 40 CB ALA B 10 17.545 -3.041 3.398 0.041 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4967.72 ENERGY -2.87070E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 3.980 0.485 0.534 0.036 +ATOM 3 CA ALA A 2 3.596 -3.753 0.000 0.006 +ATOM 4 CB ALA A 2 3.714 -4.201 0.545 0.027 +ATOM 5 CA ALA A 3 1.129 -3.373 -2.851 0.026 +ATOM 6 CB ALA A 3 0.833 -2.706 -2.968 0.051 +ATOM 7 CA ALA A 4 4.032 -3.116 -5.313 0.034 +ATOM 8 CB ALA A 4 4.135 -2.464 -5.254 0.032 +ATOM 9 CA ALA A 5 5.805 -5.892 -3.318 0.020 +ATOM 10 CB ALA A 5 5.943 -6.499 -2.959 0.085 +ATOM 11 CA ALA A 6 2.969 -8.156 -4.225 0.000 +ATOM 12 CB ALA A 6 2.319 -8.376 -4.085 0.101 +ATOM 13 CA ALA A 7 2.851 -6.941 -7.837 0.001 +ATOM 14 CB ALA A 7 3.035 -6.186 -8.015 0.047 +ATOM 15 CA ALA A 8 6.601 -7.591 -8.018 0.019 +ATOM 16 CB ALA A 8 7.198 -7.109 -8.156 0.053 +ATOM 17 CA ALA A 9 6.121 -10.997 -6.284 0.022 +ATOM 18 CB ALA A 9 5.797 -10.899 -5.562 0.014 +ATOM 19 CA ALA A 10 4.014 -12.175 -9.167 0.010 +ATOM 20 CB ALA A 10 3.323 -12.027 -9.260 0.011 +TER +ATOM 21 CA ALA B 1 11.436 -5.333 -12.239 0.008 +ATOM 22 CB ALA B 1 11.305 -4.595 -12.164 0.063 +ATOM 23 CA ALA B 2 12.407 -4.494 -8.699 0.007 +ATOM 24 CB ALA B 2 13.127 -4.547 -8.479 0.041 +ATOM 25 CA ALA B 3 11.944 -0.733 -9.144 0.025 +ATOM 26 CB ALA B 3 11.950 -0.424 -9.832 0.028 +ATOM 27 CA ALA B 4 8.546 -0.774 -7.331 0.012 +ATOM 28 CB ALA B 4 8.422 -1.370 -6.863 0.132 +ATOM 29 CA ALA B 5 9.999 0.093 -3.990 0.031 +ATOM 30 CB ALA B 5 9.492 0.023 -3.487 0.015 +ATOM 31 CA ALA B 6 10.823 -3.657 -3.541 0.020 +ATOM 32 CB ALA B 6 10.627 -4.122 -4.085 0.050 +ATOM 33 CA ALA B 7 14.400 -2.878 -4.271 0.078 +ATOM 34 CB ALA B 7 14.800 -2.832 -4.894 0.007 +ATOM 35 CA ALA B 8 14.354 0.107 -1.939 0.011 +ATOM 36 CB ALA B 8 14.103 0.766 -2.237 0.088 +ATOM 37 CA ALA B 9 13.478 -1.920 1.165 0.018 +ATOM 38 CB ALA B 9 13.002 -2.236 0.755 0.015 +ATOM 39 CA ALA B 10 16.847 -2.860 2.658 0.000 +ATOM 40 CB ALA B 10 16.771 -2.646 3.351 0.125 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4975.78 ENERGY -2.64217E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.217 0.583 0.245 0.043 +ATOM 3 CA ALA A 2 4.030 -3.791 0.000 0.005 +ATOM 4 CB ALA A 2 3.792 -3.961 0.751 0.026 +ATOM 5 CA ALA A 3 1.658 -4.113 -2.969 0.007 +ATOM 6 CB ALA A 3 0.988 -3.873 -3.104 0.053 +ATOM 7 CA ALA A 4 4.544 -4.265 -5.444 0.013 +ATOM 8 CB ALA A 4 5.216 -3.946 -5.311 0.009 +ATOM 9 CA ALA A 5 6.179 -6.883 -3.301 0.034 +ATOM 10 CB ALA A 5 6.452 -6.484 -2.703 0.064 +ATOM 11 CA ALA A 6 2.780 -8.728 -3.489 0.014 +ATOM 12 CB ALA A 6 2.071 -8.490 -3.462 0.004 +ATOM 13 CA ALA A 7 3.296 -8.865 -7.327 0.023 +ATOM 14 CB ALA A 7 3.527 -8.306 -7.707 0.029 +ATOM 15 CA ALA A 8 6.976 -9.679 -6.887 0.001 +ATOM 16 CB ALA A 8 7.551 -9.204 -6.706 0.029 +ATOM 17 CA ALA A 9 6.082 -12.800 -4.997 0.013 +ATOM 18 CB ALA A 9 5.401 -12.731 -4.672 0.004 +ATOM 19 CA ALA A 10 4.487 -14.190 -8.187 0.023 +ATOM 20 CB ALA A 10 3.881 -13.863 -8.483 0.019 +TER +ATOM 21 CA ALA B 1 11.196 -7.163 -12.055 0.047 +ATOM 22 CB ALA B 1 10.929 -6.458 -11.939 0.049 +ATOM 23 CA ALA B 2 11.603 -6.436 -8.301 0.018 +ATOM 24 CB ALA B 2 12.084 -6.859 -7.790 0.026 +ATOM 25 CA ALA B 3 12.386 -2.762 -8.869 0.054 +ATOM 26 CB ALA B 3 12.433 -2.403 -9.492 0.062 +ATOM 27 CA ALA B 4 8.912 -1.858 -7.785 0.003 +ATOM 28 CB ALA B 4 8.598 -2.620 -7.630 0.047 +ATOM 29 CA ALA B 5 10.701 -0.667 -4.669 0.052 +ATOM 30 CB ALA B 5 10.144 -0.856 -4.227 0.469 +ATOM 31 CA ALA B 6 11.060 -4.224 -3.211 0.015 +ATOM 32 CB ALA B 6 10.824 -4.962 -3.293 0.051 +ATOM 33 CA ALA B 7 14.567 -4.443 -4.531 0.020 +ATOM 34 CB ALA B 7 14.846 -4.800 -5.128 0.009 +ATOM 35 CA ALA B 8 15.019 -0.832 -3.344 0.023 +ATOM 36 CB ALA B 8 14.525 -0.382 -3.727 0.024 +ATOM 37 CA ALA B 9 13.205 -1.686 -0.018 0.018 +ATOM 38 CB ALA B 9 12.732 -2.210 -0.037 0.051 +ATOM 39 CA ALA B 10 16.198 -2.988 1.984 0.000 +ATOM 40 CB ALA B 10 16.549 -2.582 2.524 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4985.78 ENERGY -3.12974E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.124 0.567 0.430 0.064 +ATOM 3 CA ALA A 2 3.602 -3.758 0.000 0.032 +ATOM 4 CB ALA A 2 3.020 -3.929 0.393 0.058 +ATOM 5 CA ALA A 3 1.630 -3.742 -3.319 0.011 +ATOM 6 CB ALA A 3 1.177 -3.167 -3.450 0.015 +ATOM 7 CA ALA A 4 4.761 -3.035 -5.321 0.011 +ATOM 8 CB ALA A 4 5.466 -2.779 -5.500 0.079 +ATOM 9 CA ALA A 5 6.346 -5.888 -3.363 0.005 +ATOM 10 CB ALA A 5 6.594 -5.826 -2.632 0.079 +ATOM 11 CA ALA A 6 3.371 -8.058 -4.039 0.027 +ATOM 12 CB ALA A 6 2.705 -7.869 -4.041 0.030 +ATOM 13 CA ALA A 7 3.306 -6.973 -7.616 0.007 +ATOM 14 CB ALA A 7 3.444 -6.239 -7.717 0.016 +ATOM 15 CA ALA A 8 6.899 -8.124 -7.850 0.009 +ATOM 16 CB ALA A 8 7.263 -7.536 -7.577 0.057 +ATOM 17 CA ALA A 9 5.971 -11.681 -6.924 0.020 +ATOM 18 CB ALA A 9 5.303 -11.921 -6.592 0.006 +ATOM 19 CA ALA A 10 4.943 -12.498 -10.533 0.007 +ATOM 20 CB ALA A 10 4.339 -12.166 -10.765 0.032 +TER +ATOM 21 CA ALA B 1 9.700 -5.286 -11.954 0.017 +ATOM 22 CB ALA B 1 9.184 -4.908 -12.216 0.033 +ATOM 23 CA ALA B 2 10.810 -5.166 -8.300 0.026 +ATOM 24 CB ALA B 2 11.113 -5.871 -8.004 0.040 +ATOM 25 CA ALA B 3 13.114 -2.239 -8.996 0.033 +ATOM 26 CB ALA B 3 13.165 -1.854 -9.629 0.290 +ATOM 27 CA ALA B 4 10.244 0.027 -8.107 0.065 +ATOM 28 CB ALA B 4 9.787 -0.582 -8.151 0.033 +ATOM 29 CA ALA B 5 9.977 0.288 -4.393 0.028 +ATOM 30 CB ALA B 5 9.788 0.061 -3.665 0.023 +ATOM 31 CA ALA B 6 10.562 -3.494 -4.008 0.002 +ATOM 32 CB ALA B 6 10.039 -3.871 -4.422 0.147 +ATOM 33 CA ALA B 7 14.241 -3.151 -4.474 0.023 +ATOM 34 CB ALA B 7 14.669 -3.505 -4.996 0.041 +ATOM 35 CA ALA B 8 14.289 0.294 -2.756 0.027 +ATOM 36 CB ALA B 8 13.801 0.897 -2.822 0.112 +ATOM 37 CA ALA B 9 13.535 -1.391 0.559 0.016 +ATOM 38 CB ALA B 9 12.909 -1.586 0.368 0.077 +ATOM 39 CA ALA B 10 16.701 -3.289 1.373 0.000 +ATOM 40 CB ALA B 10 16.841 -3.274 2.103 0.074 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 4995.78 ENERGY -2.77244E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 3.550 0.589 0.367 0.028 +ATOM 3 CA ALA A 2 3.687 -3.775 0.000 0.009 +ATOM 4 CB ALA A 2 3.009 -3.954 0.163 0.058 +ATOM 5 CA ALA A 3 1.610 -3.465 -3.149 0.015 +ATOM 6 CB ALA A 3 1.147 -2.932 -3.257 0.010 +ATOM 7 CA ALA A 4 4.814 -3.392 -5.139 0.007 +ATOM 8 CB ALA A 4 5.407 -2.989 -5.284 0.049 +ATOM 9 CA ALA A 5 6.202 -6.106 -2.956 0.005 +ATOM 10 CB ALA A 5 6.394 -6.397 -2.295 0.082 +ATOM 11 CA ALA A 6 3.179 -8.221 -3.700 0.009 +ATOM 12 CB ALA A 6 2.582 -7.897 -3.292 0.033 +ATOM 13 CA ALA A 7 3.147 -7.278 -7.419 0.005 +ATOM 14 CB ALA A 7 2.910 -6.651 -7.616 0.014 +ATOM 15 CA ALA A 8 6.890 -7.710 -7.649 0.017 +ATOM 16 CB ALA A 8 7.429 -7.376 -7.300 0.087 +ATOM 17 CA ALA A 9 6.345 -11.425 -6.814 0.006 +ATOM 18 CB ALA A 9 5.842 -11.368 -6.298 0.016 +ATOM 19 CA ALA A 10 5.004 -12.002 -10.267 0.015 +ATOM 20 CB ALA A 10 4.448 -11.620 -10.517 0.041 +TER +ATOM 21 CA ALA B 1 9.598 -6.441 -11.547 0.031 +ATOM 22 CB ALA B 1 9.327 -5.747 -11.855 0.069 +ATOM 23 CA ALA B 2 11.778 -5.609 -8.542 0.016 +ATOM 24 CB ALA B 2 11.787 -6.327 -8.569 0.053 +ATOM 25 CA ALA B 3 13.118 -2.078 -9.194 0.015 +ATOM 26 CB ALA B 3 13.229 -1.386 -9.186 0.024 +ATOM 27 CA ALA B 4 9.609 -0.837 -8.416 0.088 +ATOM 28 CB ALA B 4 8.905 -1.091 -8.273 0.078 +ATOM 29 CA ALA B 5 9.789 0.254 -4.798 0.018 +ATOM 30 CB ALA B 5 9.452 0.789 -4.355 0.106 +ATOM 31 CA ALA B 6 10.876 -3.261 -3.744 0.054 +ATOM 32 CB ALA B 6 10.442 -3.826 -4.025 0.142 +ATOM 33 CA ALA B 7 14.506 -2.320 -4.343 0.045 +ATOM 34 CB ALA B 7 15.095 -2.377 -4.860 0.037 +ATOM 35 CA ALA B 8 14.138 0.549 -1.747 0.049 +ATOM 36 CB ALA B 8 13.699 1.149 -1.901 0.063 +ATOM 37 CA ALA B 9 13.202 -2.077 0.812 0.000 +ATOM 38 CB ALA B 9 12.961 -2.686 0.489 0.093 +ATOM 39 CA ALA B 10 16.871 -2.943 1.423 0.000 +ATOM 40 CB ALA B 10 16.958 -2.154 1.586 0.107 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5005.78 ENERGY -3.19960E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.238 0.584 0.207 0.089 +ATOM 3 CA ALA A 2 3.956 -3.753 0.000 0.041 +ATOM 4 CB ALA A 2 3.412 -3.803 0.519 0.021 +ATOM 5 CA ALA A 3 1.575 -3.777 -2.944 0.010 +ATOM 6 CB ALA A 3 0.931 -3.517 -3.066 0.013 +ATOM 7 CA ALA A 4 4.430 -3.476 -5.347 0.009 +ATOM 8 CB ALA A 4 4.985 -3.009 -5.350 0.059 +ATOM 9 CA ALA A 5 6.400 -5.946 -3.249 0.010 +ATOM 10 CB ALA A 5 6.598 -6.200 -2.530 0.027 +ATOM 11 CA ALA A 6 3.674 -8.574 -3.823 0.026 +ATOM 12 CB ALA A 6 3.165 -8.231 -3.463 0.021 +ATOM 13 CA ALA A 7 3.477 -7.727 -7.517 0.028 +ATOM 14 CB ALA A 7 3.342 -7.036 -7.738 0.035 +ATOM 15 CA ALA A 8 7.250 -8.419 -7.780 0.004 +ATOM 16 CB ALA A 8 7.826 -8.040 -7.739 0.072 +ATOM 17 CA ALA A 9 6.657 -11.639 -5.880 0.009 +ATOM 18 CB ALA A 9 6.073 -11.678 -5.380 0.086 +ATOM 19 CA ALA A 10 4.537 -13.012 -8.709 0.005 +ATOM 20 CB ALA A 10 3.946 -12.653 -8.979 0.011 +TER +ATOM 21 CA ALA B 1 11.027 -7.707 -11.047 0.007 +ATOM 22 CB ALA B 1 10.904 -7.010 -10.884 0.057 +ATOM 23 CA ALA B 2 13.005 -5.857 -8.308 0.014 +ATOM 24 CB ALA B 2 13.434 -6.354 -7.899 0.026 +ATOM 25 CA ALA B 3 12.586 -2.493 -9.928 0.039 +ATOM 26 CB ALA B 3 12.446 -2.388 -10.667 0.037 +ATOM 27 CA ALA B 4 9.140 -2.155 -8.524 0.018 +ATOM 28 CB ALA B 4 8.624 -2.525 -8.275 0.072 +ATOM 29 CA ALA B 5 9.507 -0.923 -4.986 0.024 +ATOM 30 CB ALA B 5 8.913 -0.663 -4.606 0.024 +ATOM 31 CA ALA B 6 11.445 -3.978 -3.788 0.005 +ATOM 32 CB ALA B 6 10.922 -4.472 -3.808 0.009 +ATOM 33 CA ALA B 7 14.668 -2.393 -4.961 0.023 +ATOM 34 CB ALA B 7 14.528 -2.148 -5.662 0.160 +ATOM 35 CA ALA B 8 13.688 0.525 -2.742 0.014 +ATOM 36 CB ALA B 8 13.191 1.059 -2.885 0.092 +ATOM 37 CA ALA B 9 13.794 -1.506 0.432 0.008 +ATOM 38 CB ALA B 9 13.521 -2.068 0.739 0.054 +ATOM 39 CA ALA B 10 16.773 -3.521 1.658 0.000 +ATOM 40 CB ALA B 10 17.029 -2.918 1.857 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5012.87 ENERGY -3.09483E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.281 0.091 0.519 0.089 +ATOM 3 CA ALA A 2 3.788 -3.830 0.000 0.010 +ATOM 4 CB ALA A 2 3.960 -4.528 0.220 0.069 +ATOM 5 CA ALA A 3 1.424 -3.936 -2.984 0.008 +ATOM 6 CB ALA A 3 0.724 -3.905 -2.815 0.004 +ATOM 7 CA ALA A 4 4.303 -2.876 -5.243 0.004 +ATOM 8 CB ALA A 4 4.821 -2.401 -4.896 0.027 +ATOM 9 CA ALA A 5 6.509 -5.600 -3.814 0.011 +ATOM 10 CB ALA A 5 6.883 -5.326 -3.258 0.044 +ATOM 11 CA ALA A 6 3.591 -8.012 -4.228 0.011 +ATOM 12 CB ALA A 6 2.930 -8.048 -4.038 0.038 +ATOM 13 CA ALA A 7 3.319 -6.801 -7.758 0.002 +ATOM 14 CB ALA A 7 3.608 -6.166 -7.685 0.023 +ATOM 15 CA ALA A 8 6.953 -7.859 -8.241 0.011 +ATOM 16 CB ALA A 8 7.667 -8.021 -8.018 0.004 +ATOM 17 CA ALA A 9 6.526 -10.946 -5.981 0.007 +ATOM 18 CB ALA A 9 6.283 -10.754 -5.326 0.039 +ATOM 19 CA ALA A 10 4.493 -12.664 -8.665 0.032 +ATOM 20 CB ALA A 10 3.754 -12.438 -8.902 0.007 +TER +ATOM 21 CA ALA B 1 10.640 -6.533 -11.624 0.048 +ATOM 22 CB ALA B 1 10.216 -5.988 -11.367 0.012 +ATOM 23 CA ALA B 2 13.112 -5.638 -8.986 0.044 +ATOM 24 CB ALA B 2 13.748 -5.307 -8.635 0.030 +ATOM 25 CA ALA B 3 12.431 -1.941 -9.558 0.008 +ATOM 26 CB ALA B 3 12.230 -1.963 -10.283 0.076 +ATOM 27 CA ALA B 4 9.040 -2.260 -7.943 0.030 +ATOM 28 CB ALA B 4 8.701 -2.889 -7.884 0.009 +ATOM 29 CA ALA B 5 9.172 -0.760 -4.457 0.055 +ATOM 30 CB ALA B 5 8.925 -0.786 -3.635 0.024 +ATOM 31 CA ALA B 6 10.921 -3.950 -3.392 0.018 +ATOM 32 CB ALA B 6 10.901 -4.645 -3.650 0.167 +ATOM 33 CA ALA B 7 14.258 -2.573 -4.714 0.000 +ATOM 34 CB ALA B 7 14.765 -2.353 -5.249 0.105 +ATOM 35 CA ALA B 8 13.613 0.528 -2.521 0.005 +ATOM 36 CB ALA B 8 13.368 1.187 -2.305 0.042 +ATOM 37 CA ALA B 9 13.001 -1.820 0.474 0.016 +ATOM 38 CB ALA B 9 12.412 -2.044 0.118 0.091 +ATOM 39 CA ALA B 10 16.690 -2.582 0.817 0.000 +ATOM 40 CB ALA B 10 17.113 -2.205 1.291 0.209 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5021.05 ENERGY -2.12489E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.384 -0.033 0.479 0.063 +ATOM 3 CA ALA A 2 3.926 -3.827 0.000 0.016 +ATOM 4 CB ALA A 2 4.087 -3.698 0.665 0.004 +ATOM 5 CA ALA A 3 1.249 -3.965 -2.733 0.003 +ATOM 6 CB ALA A 3 0.504 -3.839 -2.705 0.022 +ATOM 7 CA ALA A 4 4.350 -4.261 -4.893 0.024 +ATOM 8 CB ALA A 4 5.028 -3.827 -4.772 0.024 +ATOM 9 CA ALA A 5 6.413 -6.455 -2.716 0.035 +ATOM 10 CB ALA A 5 6.945 -6.290 -2.263 0.043 +ATOM 11 CA ALA A 6 3.713 -9.069 -2.498 0.005 +ATOM 12 CB ALA A 6 3.290 -9.209 -1.960 0.052 +ATOM 13 CA ALA A 7 3.344 -9.031 -6.264 0.017 +ATOM 14 CB ALA A 7 3.143 -8.699 -6.907 0.048 +ATOM 15 CA ALA A 8 7.076 -9.469 -6.707 0.028 +ATOM 16 CB ALA A 8 7.585 -8.947 -6.787 0.010 +ATOM 17 CA ALA A 9 7.261 -11.900 -3.817 0.052 +ATOM 18 CB ALA A 9 6.970 -12.012 -3.157 0.020 +ATOM 19 CA ALA A 10 5.119 -14.376 -5.805 0.068 +ATOM 20 CB ALA A 10 4.502 -14.159 -6.238 0.029 +TER +ATOM 21 CA ALA B 1 10.178 -8.590 -10.871 0.012 +ATOM 22 CB ALA B 1 9.530 -8.351 -10.628 0.083 +ATOM 23 CA ALA B 2 12.817 -7.940 -8.236 0.023 +ATOM 24 CB ALA B 2 13.484 -8.269 -8.419 0.067 +ATOM 25 CA ALA B 3 12.659 -4.168 -8.842 0.088 +ATOM 26 CB ALA B 3 12.702 -3.729 -9.510 0.152 +ATOM 27 CA ALA B 4 9.073 -3.958 -7.487 0.025 +ATOM 28 CB ALA B 4 8.568 -4.264 -7.027 0.019 +ATOM 29 CA ALA B 5 10.175 -2.057 -4.451 0.016 +ATOM 30 CB ALA B 5 9.934 -1.599 -3.942 0.077 +ATOM 31 CA ALA B 6 12.035 -5.105 -3.225 0.029 +ATOM 32 CB ALA B 6 11.987 -5.677 -3.717 0.016 +ATOM 33 CA ALA B 7 15.424 -3.329 -3.752 0.044 +ATOM 34 CB ALA B 7 15.786 -3.830 -4.233 0.063 +ATOM 35 CA ALA B 8 13.810 0.148 -3.284 0.022 +ATOM 36 CB ALA B 8 13.321 0.457 -3.618 0.007 +ATOM 37 CA ALA B 9 13.124 -0.874 0.342 0.017 +ATOM 38 CB ALA B 9 12.626 -1.454 0.485 0.024 +ATOM 39 CA ALA B 10 16.582 -2.187 0.632 0.000 +ATOM 40 CB ALA B 10 17.111 -1.675 0.644 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5029.63 ENERGY -3.48445E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 4.317 0.147 0.478 0.106 +ATOM 3 CA ALA A 2 3.849 -3.786 0.000 0.063 +ATOM 4 CB ALA A 2 3.534 -4.207 0.526 0.052 +ATOM 5 CA ALA A 3 2.058 -3.677 -3.343 0.009 +ATOM 6 CB ALA A 3 1.240 -3.593 -3.523 0.064 +ATOM 7 CA ALA A 4 5.303 -2.592 -4.892 0.028 +ATOM 8 CB ALA A 4 5.670 -2.030 -4.491 0.036 +ATOM 9 CA ALA A 5 7.130 -5.550 -3.378 0.049 +ATOM 10 CB ALA A 5 7.506 -5.503 -2.778 0.074 +ATOM 11 CA ALA A 6 4.346 -7.872 -4.421 0.008 +ATOM 12 CB ALA A 6 3.611 -7.672 -4.283 0.019 +ATOM 13 CA ALA A 7 4.473 -6.604 -8.073 0.003 +ATOM 14 CB ALA A 7 4.439 -5.884 -7.795 0.003 +ATOM 15 CA ALA A 8 8.255 -6.872 -8.017 0.020 +ATOM 16 CB ALA A 8 8.744 -6.594 -7.622 0.032 +ATOM 17 CA ALA A 9 7.976 -10.343 -6.538 0.007 +ATOM 18 CB ALA A 9 8.013 -10.206 -5.846 0.024 +ATOM 19 CA ALA A 10 5.744 -11.453 -9.431 0.042 +ATOM 20 CB ALA A 10 5.042 -11.256 -9.341 0.051 +TER +ATOM 21 CA ALA B 1 11.459 -5.373 -12.377 0.011 +ATOM 22 CB ALA B 1 11.174 -4.732 -12.161 0.045 +ATOM 23 CA ALA B 2 13.320 -5.877 -9.050 0.013 +ATOM 24 CB ALA B 2 13.798 -6.288 -8.534 0.032 +ATOM 25 CA ALA B 3 13.888 -2.181 -8.967 0.010 +ATOM 26 CB ALA B 3 13.829 -1.778 -9.558 0.021 +ATOM 27 CA ALA B 4 10.123 -1.608 -8.451 0.010 +ATOM 28 CB ALA B 4 9.686 -2.183 -8.394 0.015 +ATOM 29 CA ALA B 5 10.359 -0.438 -4.886 0.006 +ATOM 30 CB ALA B 5 9.848 -0.493 -4.377 0.122 +ATOM 31 CA ALA B 6 12.464 -3.457 -3.933 0.039 +ATOM 32 CB ALA B 6 12.343 -4.131 -4.193 0.106 +ATOM 33 CA ALA B 7 15.610 -1.627 -5.125 0.005 +ATOM 34 CB ALA B 7 16.034 -1.606 -5.708 0.028 +ATOM 35 CA ALA B 8 14.828 1.367 -2.989 0.020 +ATOM 36 CB ALA B 8 14.264 1.724 -2.993 0.032 +ATOM 37 CA ALA B 9 14.770 -1.073 -0.022 0.018 +ATOM 38 CB ALA B 9 14.412 -1.636 -0.262 0.039 +ATOM 39 CA ALA B 10 18.058 -1.764 1.635 0.000 +ATOM 40 CB ALA B 10 18.648 -1.530 2.100 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5038.59 ENERGY -3.01897E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.074 +ATOM 2 CB ALA A 1 4.156 0.605 0.228 0.086 +ATOM 3 CA ALA A 2 3.984 -3.773 0.000 0.019 +ATOM 4 CB ALA A 2 3.499 -4.220 0.337 0.047 +ATOM 5 CA ALA A 3 2.670 -4.148 -3.610 0.006 +ATOM 6 CB ALA A 3 1.993 -4.139 -3.802 0.104 +ATOM 7 CA ALA A 4 6.030 -2.990 -4.920 0.009 +ATOM 8 CB ALA A 4 6.336 -2.383 -4.694 0.016 +ATOM 9 CA ALA A 5 7.836 -5.560 -2.728 0.008 +ATOM 10 CB ALA A 5 8.206 -5.537 -2.094 0.102 +ATOM 11 CA ALA A 6 5.461 -8.148 -4.111 0.009 +ATOM 12 CB ALA A 6 4.814 -8.534 -3.950 0.059 +ATOM 13 CA ALA A 7 5.518 -6.447 -7.541 0.011 +ATOM 14 CB ALA A 7 5.537 -5.655 -7.602 0.019 +ATOM 15 CA ALA A 8 9.248 -7.149 -7.803 0.002 +ATOM 16 CB ALA A 8 9.819 -6.712 -7.648 0.038 +ATOM 17 CA ALA A 9 8.505 -10.750 -7.145 0.019 +ATOM 18 CB ALA A 9 8.057 -10.488 -6.635 0.008 +ATOM 19 CA ALA A 10 6.561 -10.980 -10.325 0.040 +ATOM 20 CB ALA A 10 5.895 -10.968 -9.984 0.073 +TER +ATOM 21 CA ALA B 1 13.227 -7.133 -11.937 0.027 +ATOM 22 CB ALA B 1 13.484 -7.169 -12.655 0.046 +ATOM 23 CA ALA B 2 14.179 -5.252 -8.702 0.026 +ATOM 24 CB ALA B 2 14.646 -5.301 -8.131 0.028 +ATOM 25 CA ALA B 3 14.213 -1.852 -10.361 0.003 +ATOM 26 CB ALA B 3 14.020 -2.151 -10.987 0.054 +ATOM 27 CA ALA B 4 10.702 -1.072 -9.070 0.013 +ATOM 28 CB ALA B 4 10.525 -1.826 -9.199 0.009 +ATOM 29 CA ALA B 5 11.544 0.137 -5.487 0.004 +ATOM 30 CB ALA B 5 11.132 0.294 -4.847 0.092 +ATOM 31 CA ALA B 6 12.916 -3.351 -4.560 0.003 +ATOM 32 CB ALA B 6 12.541 -3.976 -4.665 0.108 +ATOM 33 CA ALA B 7 16.610 -2.391 -5.190 0.062 +ATOM 34 CB ALA B 7 17.002 -2.349 -5.811 0.003 +ATOM 35 CA ALA B 8 16.071 0.684 -3.013 0.045 +ATOM 36 CB ALA B 8 15.404 0.938 -3.253 0.040 +ATOM 37 CA ALA B 9 15.505 -1.287 0.188 0.004 +ATOM 38 CB ALA B 9 15.297 -1.949 0.160 0.007 +ATOM 39 CA ALA B 10 19.229 -0.772 0.786 0.000 +ATOM 40 CB ALA B 10 19.662 -0.174 0.969 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5048.54 ENERGY -1.38270E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 3.983 0.445 0.567 0.010 +ATOM 3 CA ALA A 2 3.930 -3.796 0.000 0.018 +ATOM 4 CB ALA A 2 3.481 -4.413 0.217 0.105 +ATOM 5 CA ALA A 3 2.108 -4.138 -3.235 0.003 +ATOM 6 CB ALA A 3 1.598 -4.270 -3.768 0.087 +ATOM 7 CA ALA A 4 5.407 -3.882 -4.951 0.004 +ATOM 8 CB ALA A 4 5.829 -3.238 -4.956 0.045 +ATOM 9 CA ALA A 5 6.888 -6.095 -2.351 0.004 +ATOM 10 CB ALA A 5 6.828 -5.938 -1.659 0.073 +ATOM 11 CA ALA A 6 4.915 -9.066 -3.674 0.028 +ATOM 12 CB ALA A 6 4.238 -9.362 -3.565 0.027 +ATOM 13 CA ALA A 7 5.607 -7.801 -7.221 0.009 +ATOM 14 CB ALA A 7 5.246 -7.179 -7.196 0.027 +ATOM 15 CA ALA A 8 9.260 -8.905 -7.007 0.030 +ATOM 16 CB ALA A 8 9.576 -8.296 -6.813 0.031 +ATOM 17 CA ALA A 9 8.394 -12.572 -6.636 0.011 +ATOM 18 CB ALA A 9 7.915 -12.691 -6.137 0.038 +ATOM 19 CA ALA A 10 6.764 -12.903 -10.061 0.023 +ATOM 20 CB ALA A 10 5.989 -12.969 -10.043 0.049 +TER +ATOM 21 CA ALA B 1 13.762 -9.396 -11.940 0.010 +ATOM 22 CB ALA B 1 14.031 -9.570 -12.610 0.062 +ATOM 23 CA ALA B 2 14.579 -7.229 -8.874 0.032 +ATOM 24 CB ALA B 2 15.104 -7.751 -8.631 0.091 +ATOM 25 CA ALA B 3 14.039 -4.007 -10.925 0.039 +ATOM 26 CB ALA B 3 13.905 -4.493 -11.367 0.156 +ATOM 27 CA ALA B 4 10.787 -3.314 -8.973 0.018 +ATOM 28 CB ALA B 4 10.754 -4.054 -9.050 0.055 +ATOM 29 CA ALA B 5 11.721 -0.420 -6.729 0.019 +ATOM 30 CB ALA B 5 11.484 0.126 -6.308 0.004 +ATOM 31 CA ALA B 6 12.341 -3.236 -4.174 0.002 +ATOM 32 CB ALA B 6 12.014 -3.884 -4.516 0.128 +ATOM 33 CA ALA B 7 15.954 -3.346 -5.215 0.011 +ATOM 34 CB ALA B 7 16.224 -3.975 -5.529 0.047 +ATOM 35 CA ALA B 8 15.910 0.336 -4.033 0.005 +ATOM 36 CB ALA B 8 15.411 0.848 -4.110 0.011 +ATOM 37 CA ALA B 9 15.640 -1.097 -0.481 0.007 +ATOM 38 CB ALA B 9 15.124 -1.480 -0.778 0.087 +ATOM 39 CA ALA B 10 19.368 -0.832 -0.168 0.000 +ATOM 40 CB ALA B 10 19.881 -0.437 -0.529 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5058.54 ENERGY -2.56944E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.416 0.004 0.490 0.095 +ATOM 3 CA ALA A 2 3.825 -3.843 0.000 0.006 +ATOM 4 CB ALA A 2 3.552 -4.393 0.481 0.007 +ATOM 5 CA ALA A 3 2.105 -4.160 -3.316 0.009 +ATOM 6 CB ALA A 3 1.379 -4.123 -3.585 0.109 +ATOM 7 CA ALA A 4 5.370 -3.293 -4.877 0.003 +ATOM 8 CB ALA A 4 5.696 -2.606 -4.844 0.056 +ATOM 9 CA ALA A 5 6.816 -6.368 -3.166 0.005 +ATOM 10 CB ALA A 5 6.901 -6.525 -2.505 0.120 +ATOM 11 CA ALA A 6 3.834 -8.392 -4.371 0.008 +ATOM 12 CB ALA A 6 3.264 -8.003 -3.989 0.036 +ATOM 13 CA ALA A 7 4.362 -7.102 -7.865 0.006 +ATOM 14 CB ALA A 7 4.103 -6.379 -8.043 0.060 +ATOM 15 CA ALA A 8 8.110 -7.690 -7.356 0.003 +ATOM 16 CB ALA A 8 8.507 -7.352 -6.777 0.057 +ATOM 17 CA ALA A 9 7.436 -11.326 -6.752 0.011 +ATOM 18 CB ALA A 9 6.777 -11.631 -6.649 0.018 +ATOM 19 CA ALA A 10 6.846 -12.052 -10.473 0.027 +ATOM 20 CB ALA A 10 6.210 -12.056 -10.810 0.032 +TER +ATOM 21 CA ALA B 1 12.662 -7.890 -12.565 0.006 +ATOM 22 CB ALA B 1 12.320 -7.316 -12.757 0.093 +ATOM 23 CA ALA B 2 14.580 -7.152 -9.372 0.002 +ATOM 24 CB ALA B 2 15.270 -7.168 -9.188 0.067 +ATOM 25 CA ALA B 3 14.505 -3.464 -10.396 0.001 +ATOM 26 CB ALA B 3 14.771 -3.385 -11.034 0.105 +ATOM 27 CA ALA B 4 10.907 -3.044 -8.840 0.024 +ATOM 28 CB ALA B 4 11.152 -3.754 -8.945 0.030 +ATOM 29 CA ALA B 5 10.647 -0.383 -6.213 0.010 +ATOM 30 CB ALA B 5 9.966 -0.048 -6.193 0.096 +ATOM 31 CA ALA B 6 12.194 -2.421 -3.427 0.008 +ATOM 32 CB ALA B 6 12.191 -3.132 -3.394 0.011 +ATOM 33 CA ALA B 7 15.537 -2.776 -5.192 0.008 +ATOM 34 CB ALA B 7 15.455 -3.296 -5.713 0.033 +ATOM 35 CA ALA B 8 16.144 0.902 -4.609 0.006 +ATOM 36 CB ALA B 8 15.888 1.566 -4.666 0.014 +ATOM 37 CA ALA B 9 15.201 0.582 -0.978 0.018 +ATOM 38 CB ALA B 9 14.621 0.092 -0.875 0.140 +ATOM 39 CA ALA B 10 18.366 -1.391 -0.415 0.000 +ATOM 40 CB ALA B 10 18.896 -1.397 -0.918 0.082 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5068.54 ENERGY -3.26159E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 3.973 0.430 0.637 0.012 +ATOM 3 CA ALA A 2 4.008 -3.834 0.000 0.043 +ATOM 4 CB ALA A 2 3.719 -4.461 -0.102 0.032 +ATOM 5 CA ALA A 3 2.068 -4.059 -3.300 0.003 +ATOM 6 CB ALA A 3 1.371 -3.777 -3.557 0.076 +ATOM 7 CA ALA A 4 5.278 -4.076 -5.251 0.062 +ATOM 8 CB ALA A 4 5.868 -3.827 -5.630 0.024 +ATOM 9 CA ALA A 5 6.725 -6.816 -3.053 0.048 +ATOM 10 CB ALA A 5 7.101 -6.666 -2.393 0.066 +ATOM 11 CA ALA A 6 3.573 -8.919 -3.389 0.010 +ATOM 12 CB ALA A 6 2.908 -8.904 -3.105 0.099 +ATOM 13 CA ALA A 7 3.588 -8.205 -7.106 0.007 +ATOM 14 CB ALA A 7 3.365 -7.515 -7.113 0.029 +ATOM 15 CA ALA A 8 7.338 -8.589 -7.240 0.014 +ATOM 16 CB ALA A 8 7.794 -8.105 -7.070 0.014 +ATOM 17 CA ALA A 9 7.201 -11.743 -5.042 0.023 +ATOM 18 CB ALA A 9 6.574 -11.930 -4.639 0.045 +ATOM 19 CA ALA A 10 6.224 -14.008 -7.983 0.044 +ATOM 20 CB ALA A 10 5.515 -14.045 -8.335 0.029 +TER +ATOM 21 CA ALA B 1 11.626 -10.026 -11.048 0.028 +ATOM 22 CB ALA B 1 10.929 -9.753 -11.123 0.039 +ATOM 23 CA ALA B 2 14.495 -8.528 -9.044 0.059 +ATOM 24 CB ALA B 2 15.044 -8.865 -8.759 0.010 +ATOM 25 CA ALA B 3 15.039 -5.000 -10.371 0.034 +ATOM 26 CB ALA B 3 14.838 -4.650 -10.979 0.070 +ATOM 27 CA ALA B 4 11.779 -4.093 -8.555 0.012 +ATOM 28 CB ALA B 4 11.609 -4.682 -8.151 0.010 +ATOM 29 CA ALA B 5 10.658 -1.505 -6.089 0.033 +ATOM 30 CB ALA B 5 10.045 -1.127 -6.295 0.004 +ATOM 31 CA ALA B 6 11.965 -3.734 -3.300 0.013 +ATOM 32 CB ALA B 6 11.885 -4.321 -2.946 0.029 +ATOM 33 CA ALA B 7 15.435 -4.016 -4.820 0.037 +ATOM 34 CB ALA B 7 15.649 -4.164 -5.520 0.093 +ATOM 35 CA ALA B 8 15.338 -0.549 -6.249 0.035 +ATOM 36 CB ALA B 8 14.784 -0.673 -6.794 0.021 +ATOM 37 CA ALA B 9 14.342 0.909 -2.831 0.025 +ATOM 38 CB ALA B 9 13.765 0.632 -2.462 0.136 +ATOM 39 CA ALA B 10 17.235 -0.923 -1.171 0.000 +ATOM 40 CB ALA B 10 17.238 -0.966 -1.925 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5076.49 ENERGY -2.25392E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.240 -0.215 0.509 0.018 +ATOM 3 CA ALA A 2 3.897 -3.843 0.000 0.016 +ATOM 4 CB ALA A 2 3.419 -4.141 0.526 0.049 +ATOM 5 CA ALA A 3 1.753 -4.050 -3.221 0.009 +ATOM 6 CB ALA A 3 1.053 -4.047 -3.036 0.114 +ATOM 7 CA ALA A 4 4.710 -3.105 -5.414 0.006 +ATOM 8 CB ALA A 4 5.054 -2.568 -5.776 0.012 +ATOM 9 CA ALA A 5 6.745 -5.797 -3.706 0.027 +ATOM 10 CB ALA A 5 6.944 -5.534 -3.064 0.033 +ATOM 11 CA ALA A 6 3.766 -8.051 -3.710 0.017 +ATOM 12 CB ALA A 6 3.371 -7.767 -3.180 0.016 +ATOM 13 CA ALA A 7 3.551 -7.773 -7.385 0.028 +ATOM 14 CB ALA A 7 3.644 -7.096 -7.664 0.019 +ATOM 15 CA ALA A 8 7.219 -8.571 -7.566 0.002 +ATOM 16 CB ALA A 8 7.689 -8.094 -7.283 0.036 +ATOM 17 CA ALA A 9 6.875 -11.742 -5.392 0.023 +ATOM 18 CB ALA A 9 6.225 -11.445 -5.070 0.046 +ATOM 19 CA ALA A 10 5.299 -13.743 -8.210 0.045 +ATOM 20 CB ALA A 10 5.300 -13.309 -8.808 0.006 +TER +ATOM 21 CA ALA B 1 11.594 -9.789 -11.043 0.026 +ATOM 22 CB ALA B 1 11.381 -8.986 -10.892 0.024 +ATOM 23 CA ALA B 2 14.470 -8.069 -9.256 0.012 +ATOM 24 CB ALA B 2 15.077 -8.381 -9.567 0.019 +ATOM 25 CA ALA B 3 14.314 -4.388 -10.084 0.047 +ATOM 26 CB ALA B 3 14.064 -4.244 -10.730 0.027 +ATOM 27 CA ALA B 4 10.713 -4.013 -8.733 0.012 +ATOM 28 CB ALA B 4 10.427 -4.619 -9.015 0.059 +ATOM 29 CA ALA B 5 10.176 -1.384 -6.130 0.030 +ATOM 30 CB ALA B 5 9.547 -1.448 -5.719 0.090 +ATOM 31 CA ALA B 6 11.217 -3.790 -3.334 0.040 +ATOM 32 CB ALA B 6 10.918 -4.273 -3.767 0.011 +ATOM 33 CA ALA B 7 14.775 -3.786 -4.717 0.030 +ATOM 34 CB ALA B 7 14.597 -4.536 -4.812 0.021 +ATOM 35 CA ALA B 8 14.430 -0.340 -6.207 0.025 +ATOM 36 CB ALA B 8 13.889 -0.325 -6.713 0.021 +ATOM 37 CA ALA B 9 13.678 1.121 -2.780 0.003 +ATOM 38 CB ALA B 9 13.042 0.703 -2.799 0.031 +ATOM 39 CA ALA B 10 17.216 0.371 -1.526 0.000 +ATOM 40 CB ALA B 10 17.970 0.281 -1.368 0.010 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5085.05 ENERGY -3.21531E+01 +HELIX 1 H1 ALA 1 ALA 8 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.099 +ATOM 2 CB ALA A 1 4.308 0.198 0.469 0.022 +ATOM 3 CA ALA A 2 3.750 -3.799 0.000 0.008 +ATOM 4 CB ALA A 2 3.291 -4.184 0.409 0.129 +ATOM 5 CA ALA A 3 1.284 -3.626 -2.903 0.006 +ATOM 6 CB ALA A 3 0.911 -2.994 -2.719 0.001 +ATOM 7 CA ALA A 4 4.004 -2.296 -5.161 0.009 +ATOM 8 CB ALA A 4 4.380 -1.719 -4.931 0.019 +ATOM 9 CA ALA A 5 6.220 -5.117 -3.814 0.019 +ATOM 10 CB ALA A 5 6.395 -5.174 -3.074 0.021 +ATOM 11 CA ALA A 6 3.601 -7.522 -4.884 0.039 +ATOM 12 CB ALA A 6 2.961 -7.418 -4.500 0.012 +ATOM 13 CA ALA A 7 3.906 -6.314 -8.393 0.032 +ATOM 14 CB ALA A 7 3.814 -5.564 -8.342 0.017 +ATOM 15 CA ALA A 8 7.405 -7.758 -8.671 0.008 +ATOM 16 CB ALA A 8 7.897 -7.321 -8.439 0.022 +ATOM 17 CA ALA A 9 6.222 -10.946 -6.926 0.011 +ATOM 18 CB ALA A 9 5.985 -10.941 -6.208 0.019 +ATOM 19 CA ALA A 10 4.824 -12.284 -10.158 0.015 +ATOM 20 CB ALA A 10 4.606 -11.657 -10.500 0.080 +TER +ATOM 21 CA ALA B 1 11.976 -8.738 -11.160 0.015 +ATOM 22 CB ALA B 1 11.619 -8.088 -11.249 0.105 +ATOM 23 CA ALA B 2 14.014 -6.338 -8.943 0.011 +ATOM 24 CB ALA B 2 14.718 -6.058 -9.092 0.030 +ATOM 25 CA ALA B 3 13.071 -3.167 -10.921 0.005 +ATOM 26 CB ALA B 3 12.762 -3.549 -11.565 0.068 +ATOM 27 CA ALA B 4 9.848 -2.735 -9.029 0.023 +ATOM 28 CB ALA B 4 9.892 -2.988 -8.364 0.013 +ATOM 29 CA ALA B 5 9.603 -0.201 -6.230 0.018 +ATOM 30 CB ALA B 5 8.877 -0.125 -6.522 0.169 +ATOM 31 CA ALA B 6 10.924 -2.796 -3.778 0.029 +ATOM 32 CB ALA B 6 10.290 -3.071 -3.491 0.056 +ATOM 33 CA ALA B 7 14.425 -2.716 -5.316 0.017 +ATOM 34 CB ALA B 7 14.221 -2.920 -6.028 0.035 +ATOM 35 CA ALA B 8 14.256 1.113 -5.134 0.029 +ATOM 36 CB ALA B 8 13.691 1.555 -5.432 0.061 +ATOM 37 CA ALA B 9 13.523 0.810 -1.471 0.026 +ATOM 38 CB ALA B 9 13.155 0.206 -1.217 0.040 +ATOM 39 CA ALA B 10 17.286 0.218 -0.764 0.000 +ATOM 40 CB ALA B 10 17.466 -0.348 -1.233 0.204 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5094.97 ENERGY -3.47005E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 3.692 0.667 0.277 0.020 +ATOM 3 CA ALA A 2 3.889 -3.824 0.000 0.014 +ATOM 4 CB ALA A 2 3.736 -4.504 0.267 0.019 +ATOM 5 CA ALA A 3 1.989 -3.642 -3.240 0.004 +ATOM 6 CB ALA A 3 1.716 -2.941 -3.272 0.053 +ATOM 7 CA ALA A 4 5.260 -3.153 -5.104 0.018 +ATOM 8 CB ALA A 4 6.055 -2.933 -4.980 0.023 +ATOM 9 CA ALA A 5 6.604 -6.452 -3.735 0.061 +ATOM 10 CB ALA A 5 6.990 -6.419 -3.114 0.007 +ATOM 11 CA ALA A 6 3.476 -8.332 -4.806 0.028 +ATOM 12 CB ALA A 6 2.830 -8.342 -4.418 0.022 +ATOM 13 CA ALA A 7 4.024 -7.103 -8.388 0.008 +ATOM 14 CB ALA A 7 4.085 -6.435 -8.559 0.011 +ATOM 15 CA ALA A 8 7.573 -8.514 -8.475 0.010 +ATOM 16 CB ALA A 8 8.289 -8.347 -8.471 0.007 +ATOM 17 CA ALA A 9 6.163 -11.570 -6.680 0.011 +ATOM 18 CB ALA A 9 5.481 -11.641 -6.473 0.017 +ATOM 19 CA ALA A 10 5.767 -13.227 -10.084 0.011 +ATOM 20 CB ALA A 10 5.505 -12.971 -10.734 0.088 +TER +ATOM 21 CA ALA B 1 11.677 -8.510 -12.450 0.018 +ATOM 22 CB ALA B 1 10.992 -8.305 -12.498 0.217 +ATOM 23 CA ALA B 2 13.115 -7.297 -9.208 0.016 +ATOM 24 CB ALA B 2 13.697 -7.310 -8.860 0.027 +ATOM 25 CA ALA B 3 13.433 -3.696 -10.399 0.008 +ATOM 26 CB ALA B 3 13.722 -3.258 -10.926 0.102 +ATOM 27 CA ALA B 4 9.909 -2.760 -9.357 0.018 +ATOM 28 CB ALA B 4 9.717 -3.438 -9.234 0.124 +ATOM 29 CA ALA B 5 9.711 -0.594 -6.326 0.008 +ATOM 30 CB ALA B 5 9.066 -0.522 -6.743 0.160 +ATOM 31 CA ALA B 6 11.571 -2.960 -4.039 0.003 +ATOM 32 CB ALA B 6 10.962 -3.375 -4.067 0.067 +ATOM 33 CA ALA B 7 14.884 -2.342 -5.637 0.008 +ATOM 34 CB ALA B 7 15.100 -2.437 -6.380 0.009 +ATOM 35 CA ALA B 8 14.618 1.369 -4.697 0.007 +ATOM 36 CB ALA B 8 14.023 1.776 -4.863 0.078 +ATOM 37 CA ALA B 9 14.328 0.226 -1.094 0.018 +ATOM 38 CB ALA B 9 14.162 -0.471 -0.853 0.055 +ATOM 39 CA ALA B 10 18.063 -0.073 -0.819 0.000 +ATOM 40 CB ALA B 10 18.238 -0.298 -1.522 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5101.10 ENERGY -3.12243E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.170 -0.001 0.670 0.028 +ATOM 3 CA ALA A 2 3.540 -3.795 0.000 0.065 +ATOM 4 CB ALA A 2 3.192 -4.246 0.430 0.033 +ATOM 5 CA ALA A 3 1.866 -3.359 -3.400 0.010 +ATOM 6 CB ALA A 3 1.183 -3.217 -3.615 0.076 +ATOM 7 CA ALA A 4 5.270 -3.620 -5.116 0.019 +ATOM 8 CB ALA A 4 5.806 -3.082 -5.389 0.023 +ATOM 9 CA ALA A 5 6.076 -6.632 -2.945 0.045 +ATOM 10 CB ALA A 5 6.215 -6.928 -2.285 0.104 +ATOM 11 CA ALA A 6 2.921 -8.351 -4.249 0.001 +ATOM 12 CB ALA A 6 2.300 -8.214 -3.918 0.067 +ATOM 13 CA ALA A 7 3.556 -7.036 -7.678 0.002 +ATOM 14 CB ALA A 7 3.586 -6.285 -7.882 0.046 +ATOM 15 CA ALA A 8 7.107 -8.202 -7.420 0.009 +ATOM 16 CB ALA A 8 7.330 -7.704 -7.011 0.010 +ATOM 17 CA ALA A 9 5.928 -11.705 -6.466 0.005 +ATOM 18 CB ALA A 9 5.216 -11.894 -6.248 0.037 +ATOM 19 CA ALA A 10 5.866 -12.714 -10.140 0.015 +ATOM 20 CB ALA A 10 5.289 -12.790 -10.600 0.022 +TER +ATOM 21 CA ALA B 1 11.563 -7.626 -12.225 0.026 +ATOM 22 CB ALA B 1 10.994 -7.279 -12.270 0.237 +ATOM 23 CA ALA B 2 11.931 -6.715 -8.553 0.017 +ATOM 24 CB ALA B 2 12.483 -7.142 -8.428 0.119 +ATOM 25 CA ALA B 3 12.657 -3.205 -9.718 0.019 +ATOM 26 CB ALA B 3 13.172 -2.965 -10.152 0.018 +ATOM 27 CA ALA B 4 9.065 -2.152 -9.080 0.021 +ATOM 28 CB ALA B 4 9.087 -2.841 -8.732 0.059 +ATOM 29 CA ALA B 5 9.999 -0.043 -6.134 0.023 +ATOM 30 CB ALA B 5 9.629 0.216 -5.613 0.100 +ATOM 31 CA ALA B 6 11.116 -3.231 -4.460 0.020 +ATOM 32 CB ALA B 6 11.249 -3.989 -4.601 0.099 +ATOM 33 CA ALA B 7 14.674 -2.212 -5.203 0.005 +ATOM 34 CB ALA B 7 15.305 -2.347 -5.588 0.017 +ATOM 35 CA ALA B 8 13.915 1.386 -4.185 0.012 +ATOM 36 CB ALA B 8 13.242 1.749 -4.250 0.050 +ATOM 37 CA ALA B 9 14.205 0.838 -0.346 0.005 +ATOM 38 CB ALA B 9 13.726 0.354 -0.109 0.021 +ATOM 39 CA ALA B 10 17.885 0.072 -0.489 0.000 +ATOM 40 CB ALA B 10 18.358 -0.519 -0.518 0.060 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5109.73 ENERGY -2.71850E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.029 0.250 0.603 0.067 +ATOM 3 CA ALA A 2 3.989 -3.765 0.000 0.016 +ATOM 4 CB ALA A 2 3.944 -4.370 0.418 0.065 +ATOM 5 CA ALA A 3 2.417 -3.792 -3.438 0.005 +ATOM 6 CB ALA A 3 2.095 -3.160 -3.290 0.004 +ATOM 7 CA ALA A 4 5.774 -4.049 -5.227 0.038 +ATOM 8 CB ALA A 4 6.514 -4.133 -5.438 0.047 +ATOM 9 CA ALA A 5 6.700 -6.837 -2.760 0.032 +ATOM 10 CB ALA A 5 6.635 -6.722 -2.059 0.009 +ATOM 11 CA ALA A 6 3.518 -8.670 -3.613 0.009 +ATOM 12 CB ALA A 6 3.032 -8.465 -3.093 0.041 +ATOM 13 CA ALA A 7 4.204 -8.254 -7.380 0.012 +ATOM 14 CB ALA A 7 3.749 -7.843 -7.805 0.078 +ATOM 15 CA ALA A 8 7.803 -8.865 -6.594 0.074 +ATOM 16 CB ALA A 8 8.153 -8.273 -6.229 0.061 +ATOM 17 CA ALA A 9 7.084 -12.462 -5.796 0.016 +ATOM 18 CB ALA A 9 6.482 -12.766 -5.549 0.030 +ATOM 19 CA ALA A 10 6.027 -13.290 -9.355 0.011 +ATOM 20 CB ALA A 10 5.405 -12.801 -9.275 0.097 +TER +ATOM 21 CA ALA B 1 12.711 -8.616 -10.818 0.036 +ATOM 22 CB ALA B 1 11.982 -8.441 -11.007 0.027 +ATOM 23 CA ALA B 2 12.101 -6.309 -7.813 0.003 +ATOM 24 CB ALA B 2 12.706 -6.579 -7.372 0.106 +ATOM 25 CA ALA B 3 13.205 -2.930 -9.193 0.007 +ATOM 26 CB ALA B 3 13.440 -2.774 -9.884 0.035 +ATOM 27 CA ALA B 4 9.607 -1.601 -8.720 0.025 +ATOM 28 CB ALA B 4 9.119 -1.925 -8.312 0.042 +ATOM 29 CA ALA B 5 10.588 -0.111 -5.433 0.029 +ATOM 30 CB ALA B 5 10.437 0.344 -4.873 0.004 +ATOM 31 CA ALA B 6 11.786 -3.439 -3.940 0.008 +ATOM 32 CB ALA B 6 11.508 -4.149 -3.946 0.023 +ATOM 33 CA ALA B 7 15.251 -2.783 -5.385 0.007 +ATOM 34 CB ALA B 7 15.711 -2.553 -5.919 0.042 +ATOM 35 CA ALA B 8 14.887 0.913 -4.662 0.026 +ATOM 36 CB ALA B 8 14.271 1.284 -4.668 0.038 +ATOM 37 CA ALA B 9 14.216 0.431 -0.991 0.018 +ATOM 38 CB ALA B 9 14.021 -0.109 -0.481 0.043 +ATOM 39 CA ALA B 10 17.870 -0.462 -0.589 0.000 +ATOM 40 CB ALA B 10 18.233 -1.081 -0.560 0.049 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5119.73 ENERGY -2.72013E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.040 +ATOM 2 CB ALA A 1 4.265 0.230 0.492 0.038 +ATOM 3 CA ALA A 2 3.949 -3.792 0.000 0.009 +ATOM 4 CB ALA A 2 4.057 -4.350 0.438 0.083 +ATOM 5 CA ALA A 3 2.389 -3.943 -3.477 0.004 +ATOM 6 CB ALA A 3 1.977 -3.491 -3.838 0.129 +ATOM 7 CA ALA A 4 5.795 -3.959 -5.031 0.008 +ATOM 8 CB ALA A 4 6.570 -3.832 -5.046 0.028 +ATOM 9 CA ALA A 5 6.684 -7.062 -3.144 0.003 +ATOM 10 CB ALA A 5 6.841 -6.724 -2.455 0.050 +ATOM 11 CA ALA A 6 3.339 -8.509 -4.229 0.021 +ATOM 12 CB ALA A 6 2.792 -8.325 -3.672 0.050 +ATOM 13 CA ALA A 7 4.112 -7.789 -7.819 0.032 +ATOM 14 CB ALA A 7 3.760 -7.271 -8.285 0.027 +ATOM 15 CA ALA A 8 7.627 -8.973 -7.068 0.008 +ATOM 16 CB ALA A 8 8.169 -8.605 -6.660 0.035 +ATOM 17 CA ALA A 9 6.451 -12.118 -5.317 0.004 +ATOM 18 CB ALA A 9 5.790 -11.828 -5.260 0.029 +ATOM 19 CA ALA A 10 6.274 -14.338 -8.491 0.032 +ATOM 20 CB ALA A 10 5.886 -14.637 -9.086 0.019 +TER +ATOM 21 CA ALA B 1 12.276 -9.232 -11.869 0.033 +ATOM 22 CB ALA B 1 12.208 -8.890 -12.447 0.037 +ATOM 23 CA ALA B 2 12.062 -6.790 -8.960 0.040 +ATOM 24 CB ALA B 2 12.141 -6.597 -8.231 0.135 +ATOM 25 CA ALA B 3 13.713 -3.610 -10.259 0.011 +ATOM 26 CB ALA B 3 13.986 -3.975 -10.860 0.004 +ATOM 27 CA ALA B 4 10.388 -1.695 -9.921 0.031 +ATOM 28 CB ALA B 4 10.219 -2.421 -9.840 0.061 +ATOM 29 CA ALA B 5 10.533 0.386 -6.812 0.004 +ATOM 30 CB ALA B 5 10.285 1.125 -6.665 0.103 +ATOM 31 CA ALA B 6 11.557 -2.664 -4.740 0.019 +ATOM 32 CB ALA B 6 11.318 -3.446 -4.719 0.035 +ATOM 33 CA ALA B 7 15.096 -2.374 -5.846 0.005 +ATOM 34 CB ALA B 7 15.130 -2.278 -6.602 0.007 +ATOM 35 CA ALA B 8 15.062 1.311 -5.160 0.008 +ATOM 36 CB ALA B 8 14.684 1.918 -4.941 0.005 +ATOM 37 CA ALA B 9 14.337 0.580 -1.524 0.040 +ATOM 38 CB ALA B 9 13.590 0.386 -1.672 0.035 +ATOM 39 CA ALA B 10 17.923 -0.713 -1.321 0.000 +ATOM 40 CB ALA B 10 18.173 -1.129 -0.852 0.002 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5129.73 ENERGY -2.84503E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.407 0.124 0.397 0.027 +ATOM 3 CA ALA A 2 3.827 -3.805 0.000 0.002 +ATOM 4 CB ALA A 2 3.764 -4.341 0.554 0.097 +ATOM 5 CA ALA A 3 2.065 -3.838 -3.359 0.002 +ATOM 6 CB ALA A 3 1.676 -3.678 -4.024 0.109 +ATOM 7 CA ALA A 4 5.324 -4.409 -5.273 0.011 +ATOM 8 CB ALA A 4 5.726 -3.881 -4.895 0.057 +ATOM 9 CA ALA A 5 6.540 -6.822 -2.618 0.022 +ATOM 10 CB ALA A 5 6.800 -6.394 -2.030 0.009 +ATOM 11 CA ALA A 6 3.342 -8.866 -3.265 0.040 +ATOM 12 CB ALA A 6 2.768 -8.575 -2.986 0.001 +ATOM 13 CA ALA A 7 4.322 -9.262 -6.829 0.026 +ATOM 14 CB ALA A 7 4.049 -8.572 -7.090 0.018 +ATOM 15 CA ALA A 8 7.672 -10.594 -5.584 0.036 +ATOM 16 CB ALA A 8 8.106 -10.291 -5.138 0.060 +ATOM 17 CA ALA A 9 5.884 -13.231 -3.422 0.026 +ATOM 18 CB ALA A 9 5.346 -12.880 -3.019 0.027 +ATOM 19 CA ALA A 10 6.204 -16.085 -5.989 0.005 +ATOM 20 CB ALA A 10 5.659 -16.476 -6.335 0.029 +TER +ATOM 21 CA ALA B 1 12.796 -11.366 -10.027 0.008 +ATOM 22 CB ALA B 1 12.550 -11.424 -10.693 0.012 +ATOM 23 CA ALA B 2 12.039 -8.105 -8.190 0.024 +ATOM 24 CB ALA B 2 12.642 -7.649 -7.997 0.131 +ATOM 25 CA ALA B 3 13.372 -6.130 -11.141 0.006 +ATOM 26 CB ALA B 3 13.331 -6.413 -11.803 0.040 +ATOM 27 CA ALA B 4 10.422 -3.667 -11.077 0.028 +ATOM 28 CB ALA B 4 9.877 -4.175 -11.109 0.013 +ATOM 29 CA ALA B 5 11.270 -0.703 -8.858 0.064 +ATOM 30 CB ALA B 5 10.577 -0.546 -8.653 0.032 +ATOM 31 CA ALA B 6 11.053 -2.881 -5.684 0.008 +ATOM 32 CB ALA B 6 10.683 -3.509 -5.719 0.104 +ATOM 33 CA ALA B 7 14.728 -3.883 -6.001 0.019 +ATOM 34 CB ALA B 7 14.796 -4.163 -6.668 0.096 +ATOM 35 CA ALA B 8 15.686 -0.288 -6.404 0.001 +ATOM 36 CB ALA B 8 15.685 0.154 -6.937 0.062 +ATOM 37 CA ALA B 9 14.207 0.705 -3.100 0.010 +ATOM 38 CB ALA B 9 13.498 0.716 -2.747 0.044 +ATOM 39 CA ALA B 10 17.025 -0.967 -1.188 0.000 +ATOM 40 CB ALA B 10 17.124 -1.292 -0.508 0.124 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5138.78 ENERGY -2.73272E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.073 +ATOM 2 CB ALA A 1 4.299 0.402 0.294 0.056 +ATOM 3 CA ALA A 2 4.108 -3.842 0.000 0.014 +ATOM 4 CB ALA A 2 3.842 -4.305 0.466 0.047 +ATOM 5 CA ALA A 3 2.330 -3.964 -3.413 0.055 +ATOM 6 CB ALA A 3 1.902 -3.380 -3.238 0.023 +ATOM 7 CA ALA A 4 5.561 -4.544 -5.272 0.047 +ATOM 8 CB ALA A 4 5.904 -4.072 -5.776 0.124 +ATOM 9 CA ALA A 5 6.833 -6.895 -2.668 0.006 +ATOM 10 CB ALA A 5 7.152 -6.606 -2.112 0.059 +ATOM 11 CA ALA A 6 3.738 -8.920 -3.141 0.016 +ATOM 12 CB ALA A 6 3.290 -8.551 -2.665 0.031 +ATOM 13 CA ALA A 7 4.711 -9.157 -6.796 0.017 +ATOM 14 CB ALA A 7 4.726 -8.725 -7.329 0.142 +ATOM 15 CA ALA A 8 8.128 -10.386 -5.722 0.033 +ATOM 16 CB ALA A 8 8.697 -10.180 -5.323 0.035 +ATOM 17 CA ALA A 9 6.735 -13.317 -3.696 0.030 +ATOM 18 CB ALA A 9 6.480 -13.333 -2.999 0.015 +ATOM 19 CA ALA A 10 6.505 -15.397 -6.855 0.010 +ATOM 20 CB ALA A 10 6.324 -14.978 -7.481 0.023 +TER +ATOM 21 CA ALA B 1 13.994 -10.993 -9.587 0.024 +ATOM 22 CB ALA B 1 14.459 -11.180 -10.196 0.024 +ATOM 23 CA ALA B 2 11.514 -8.200 -8.948 0.028 +ATOM 24 CB ALA B 2 11.207 -7.695 -8.416 0.102 +ATOM 25 CA ALA B 3 13.535 -5.705 -11.039 0.007 +ATOM 26 CB ALA B 3 13.455 -6.057 -11.690 0.014 +ATOM 27 CA ALA B 4 10.699 -3.285 -11.735 0.014 +ATOM 28 CB ALA B 4 10.086 -3.046 -11.357 0.049 +ATOM 29 CA ALA B 5 12.067 -0.592 -9.490 0.005 +ATOM 30 CB ALA B 5 12.059 0.156 -9.579 0.074 +ATOM 31 CA ALA B 6 11.185 -2.568 -6.383 0.017 +ATOM 32 CB ALA B 6 11.023 -3.076 -6.994 0.010 +ATOM 33 CA ALA B 7 14.767 -3.706 -6.167 0.020 +ATOM 34 CB ALA B 7 15.029 -4.287 -6.704 0.079 +ATOM 35 CA ALA B 8 16.306 -0.201 -6.719 0.012 +ATOM 36 CB ALA B 8 16.120 0.364 -7.150 0.133 +ATOM 37 CA ALA B 9 14.757 0.949 -3.459 0.022 +ATOM 38 CB ALA B 9 14.067 0.561 -3.500 0.005 +ATOM 39 CA ALA B 10 16.426 -1.830 -1.479 0.000 +ATOM 40 CB ALA B 10 16.179 -1.785 -0.755 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5148.78 ENERGY -3.18167E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.352 0.319 0.386 0.058 +ATOM 3 CA ALA A 2 3.944 -3.725 0.000 0.030 +ATOM 4 CB ALA A 2 3.547 -4.112 0.478 0.037 +ATOM 5 CA ALA A 3 2.535 -3.948 -3.450 0.008 +ATOM 6 CB ALA A 3 2.136 -3.398 -3.797 0.037 +ATOM 7 CA ALA A 4 6.010 -3.696 -4.820 0.012 +ATOM 8 CB ALA A 4 6.376 -3.044 -5.015 0.050 +ATOM 9 CA ALA A 5 6.925 -6.651 -2.639 0.053 +ATOM 10 CB ALA A 5 7.192 -6.737 -2.001 0.038 +ATOM 11 CA ALA A 6 4.011 -8.435 -4.153 0.041 +ATOM 12 CB ALA A 6 3.297 -8.533 -3.937 0.039 +ATOM 13 CA ALA A 7 4.636 -6.805 -7.557 0.006 +ATOM 14 CB ALA A 7 5.018 -6.530 -8.188 0.038 +ATOM 15 CA ALA A 8 8.254 -7.900 -7.403 0.011 +ATOM 16 CB ALA A 8 8.728 -7.667 -6.874 0.015 +ATOM 17 CA ALA A 9 7.094 -11.379 -6.249 0.007 +ATOM 18 CB ALA A 9 7.013 -11.477 -5.500 0.000 +ATOM 19 CA ALA A 10 6.359 -12.289 -9.880 0.016 +ATOM 20 CB ALA A 10 6.120 -11.608 -10.217 0.022 +TER +ATOM 21 CA ALA B 1 13.384 -7.638 -10.329 0.031 +ATOM 22 CB ALA B 1 13.630 -7.468 -10.954 0.004 +ATOM 23 CA ALA B 2 11.073 -4.616 -10.402 0.041 +ATOM 24 CB ALA B 2 10.875 -4.537 -9.714 0.031 +ATOM 25 CA ALA B 3 13.765 -2.334 -11.651 0.033 +ATOM 26 CB ALA B 3 14.321 -2.565 -12.027 0.069 +ATOM 27 CA ALA B 4 11.360 0.626 -11.642 0.024 +ATOM 28 CB ALA B 4 10.688 0.271 -11.577 0.099 +ATOM 29 CA ALA B 5 12.683 1.937 -8.336 0.011 +ATOM 30 CB ALA B 5 12.460 2.620 -8.053 0.032 +ATOM 31 CA ALA B 6 11.081 -1.069 -6.666 0.027 +ATOM 32 CB ALA B 6 10.359 -1.421 -6.779 0.059 +ATOM 33 CA ALA B 7 14.547 -2.711 -6.525 0.007 +ATOM 34 CB ALA B 7 14.693 -2.787 -7.253 0.096 +ATOM 35 CA ALA B 8 16.294 0.587 -5.646 0.009 +ATOM 36 CB ALA B 8 16.580 1.130 -6.040 0.045 +ATOM 37 CA ALA B 9 13.982 1.484 -2.726 0.016 +ATOM 38 CB ALA B 9 13.446 0.919 -2.610 0.048 +ATOM 39 CA ALA B 10 16.288 0.057 -0.041 0.000 +ATOM 40 CB ALA B 10 16.091 0.205 0.595 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5158.78 ENERGY -1.91219E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.329 0.530 0.233 0.050 +ATOM 3 CA ALA A 2 4.010 -3.821 0.000 0.006 +ATOM 4 CB ALA A 2 3.685 -3.972 0.651 0.001 +ATOM 5 CA ALA A 3 3.190 -3.874 -3.711 0.003 +ATOM 6 CB ALA A 3 2.743 -3.377 -4.095 0.019 +ATOM 7 CA ALA A 4 6.832 -3.406 -4.646 0.028 +ATOM 8 CB ALA A 4 6.882 -2.717 -4.469 0.034 +ATOM 9 CA ALA A 5 8.021 -6.624 -2.978 0.020 +ATOM 10 CB ALA A 5 7.942 -6.706 -2.265 0.018 +ATOM 11 CA ALA A 6 5.014 -8.363 -4.611 0.024 +ATOM 12 CB ALA A 6 4.498 -7.822 -4.511 0.082 +ATOM 13 CA ALA A 7 5.721 -6.462 -7.889 0.050 +ATOM 14 CB ALA A 7 6.069 -5.934 -8.303 0.058 +ATOM 15 CA ALA A 8 9.407 -7.594 -7.804 0.015 +ATOM 16 CB ALA A 8 10.049 -7.120 -7.774 0.050 +ATOM 17 CA ALA A 9 8.331 -11.160 -6.861 0.013 +ATOM 18 CB ALA A 9 8.235 -11.500 -6.227 0.006 +ATOM 19 CA ALA A 10 7.394 -11.869 -10.538 0.004 +ATOM 20 CB ALA A 10 7.141 -11.633 -11.110 0.043 +TER +ATOM 21 CA ALA B 1 13.878 -7.327 -12.413 0.013 +ATOM 22 CB ALA B 1 14.093 -6.969 -13.035 0.142 +ATOM 23 CA ALA B 2 12.187 -3.944 -11.822 0.010 +ATOM 24 CB ALA B 2 11.605 -3.926 -11.330 0.074 +ATOM 25 CA ALA B 3 15.026 -1.392 -11.452 0.021 +ATOM 26 CB ALA B 3 15.733 -1.481 -11.565 0.060 +ATOM 27 CA ALA B 4 13.452 2.050 -11.931 0.013 +ATOM 28 CB ALA B 4 13.117 1.680 -12.510 0.065 +ATOM 29 CA ALA B 5 13.188 2.831 -8.229 0.006 +ATOM 30 CB ALA B 5 13.016 3.479 -8.366 0.010 +ATOM 31 CA ALA B 6 11.213 -0.184 -6.918 0.053 +ATOM 32 CB ALA B 6 10.848 -0.528 -7.464 0.018 +ATOM 33 CA ALA B 7 14.356 -2.362 -6.704 0.016 +ATOM 34 CB ALA B 7 14.666 -2.311 -7.232 0.067 +ATOM 35 CA ALA B 8 16.299 0.767 -5.689 0.005 +ATOM 36 CB ALA B 8 16.579 1.391 -5.940 0.041 +ATOM 37 CA ALA B 9 14.218 1.331 -2.594 0.031 +ATOM 38 CB ALA B 9 13.851 0.674 -2.815 0.036 +ATOM 39 CA ALA B 10 17.141 1.113 -0.180 0.000 +ATOM 40 CB ALA B 10 17.593 1.440 0.200 0.009 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5168.78 ENERGY -2.65065E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 3.652 0.614 0.393 0.042 +ATOM 3 CA ALA A 2 3.602 -3.827 0.000 0.006 +ATOM 4 CB ALA A 2 3.349 -4.342 0.448 0.042 +ATOM 5 CA ALA A 3 2.301 -3.953 -3.569 0.009 +ATOM 6 CB ALA A 3 1.620 -3.674 -3.473 0.053 +ATOM 7 CA ALA A 4 5.804 -2.969 -4.757 0.012 +ATOM 8 CB ALA A 4 6.197 -2.396 -4.980 0.082 +ATOM 9 CA ALA A 5 7.292 -5.790 -2.615 0.015 +ATOM 10 CB ALA A 5 7.411 -5.290 -2.008 0.060 +ATOM 11 CA ALA A 6 4.838 -8.187 -4.272 0.022 +ATOM 12 CB ALA A 6 4.172 -8.038 -4.431 0.015 +ATOM 13 CA ALA A 7 5.862 -6.611 -7.608 0.019 +ATOM 14 CB ALA A 7 5.821 -5.894 -7.744 0.005 +ATOM 15 CA ALA A 8 9.401 -7.812 -7.058 0.038 +ATOM 16 CB ALA A 8 10.037 -7.847 -6.583 0.043 +ATOM 17 CA ALA A 9 8.158 -11.253 -5.960 0.018 +ATOM 18 CB ALA A 9 8.314 -11.162 -5.240 0.016 +ATOM 19 CA ALA A 10 6.374 -11.606 -9.287 0.029 +ATOM 20 CB ALA A 10 5.796 -11.322 -9.739 0.136 +TER +ATOM 21 CA ALA B 1 13.017 -7.733 -12.471 0.013 +ATOM 22 CB ALA B 1 13.486 -7.437 -12.959 0.049 +ATOM 23 CA ALA B 2 12.818 -4.042 -11.497 0.015 +ATOM 24 CB ALA B 2 12.244 -3.806 -11.115 0.108 +ATOM 25 CA ALA B 3 15.490 -1.369 -11.815 0.071 +ATOM 26 CB ALA B 3 15.858 -1.152 -12.423 0.041 +ATOM 27 CA ALA B 4 12.838 1.347 -12.324 0.008 +ATOM 28 CB ALA B 4 12.521 0.846 -12.789 0.053 +ATOM 29 CA ALA B 5 12.465 2.889 -8.911 0.005 +ATOM 30 CB ALA B 5 12.425 3.560 -8.740 0.078 +ATOM 31 CA ALA B 6 10.327 0.017 -7.780 0.046 +ATOM 32 CB ALA B 6 10.039 0.293 -8.333 0.032 +ATOM 33 CA ALA B 7 13.307 -1.990 -6.634 0.050 +ATOM 34 CB ALA B 7 13.473 -2.314 -7.239 0.020 +ATOM 35 CA ALA B 8 14.946 1.252 -5.664 0.005 +ATOM 36 CB ALA B 8 15.205 1.914 -6.116 0.051 +ATOM 37 CA ALA B 9 13.176 1.161 -2.255 0.018 +ATOM 38 CB ALA B 9 12.761 0.537 -1.965 0.082 +ATOM 39 CA ALA B 10 16.358 1.974 -0.372 0.000 +ATOM 40 CB ALA B 10 16.595 2.574 -0.213 0.097 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5178.78 ENERGY -2.36531E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.269 0.115 0.531 0.021 +ATOM 3 CA ALA A 2 4.025 -3.754 0.000 0.012 +ATOM 4 CB ALA A 2 3.601 -4.301 0.312 0.085 +ATOM 5 CA ALA A 3 2.962 -3.946 -3.596 0.008 +ATOM 6 CB ALA A 3 2.244 -3.678 -3.583 0.006 +ATOM 7 CA ALA A 4 6.396 -3.050 -4.756 0.008 +ATOM 8 CB ALA A 4 6.979 -2.537 -4.757 0.019 +ATOM 9 CA ALA A 5 7.841 -5.581 -2.310 0.022 +ATOM 10 CB ALA A 5 7.811 -4.948 -1.965 0.054 +ATOM 11 CA ALA A 6 5.234 -8.269 -3.022 0.022 +ATOM 12 CB ALA A 6 4.434 -8.126 -3.144 0.089 +ATOM 13 CA ALA A 7 5.802 -7.476 -6.698 0.004 +ATOM 14 CB ALA A 7 5.668 -6.823 -7.017 0.025 +ATOM 15 CA ALA A 8 9.568 -7.974 -6.192 0.013 +ATOM 16 CB ALA A 8 10.108 -7.557 -5.919 0.018 +ATOM 17 CA ALA A 9 9.015 -11.180 -4.131 0.013 +ATOM 18 CB ALA A 9 8.881 -11.067 -3.338 0.149 +ATOM 19 CA ALA A 10 6.607 -12.576 -6.772 0.016 +ATOM 20 CB ALA A 10 5.895 -12.277 -6.815 0.036 +TER +ATOM 21 CA ALA B 1 13.367 -9.107 -10.642 0.011 +ATOM 22 CB ALA B 1 13.977 -9.433 -11.000 0.011 +ATOM 23 CA ALA B 2 12.971 -5.635 -12.127 0.004 +ATOM 24 CB ALA B 2 12.558 -5.044 -11.829 0.124 +ATOM 25 CA ALA B 3 15.755 -3.003 -12.186 0.006 +ATOM 26 CB ALA B 3 16.503 -2.906 -12.273 0.020 +ATOM 27 CA ALA B 4 13.393 -0.147 -12.565 0.003 +ATOM 28 CB ALA B 4 12.729 -0.336 -12.574 0.082 +ATOM 29 CA ALA B 5 12.375 2.327 -9.872 0.015 +ATOM 30 CB ALA B 5 12.069 2.888 -10.191 0.034 +ATOM 31 CA ALA B 6 10.733 -0.755 -8.433 0.030 +ATOM 32 CB ALA B 6 10.113 -1.088 -8.630 0.039 +ATOM 33 CA ALA B 7 14.072 -2.138 -7.226 0.007 +ATOM 34 CB ALA B 7 14.164 -2.684 -7.711 0.080 +ATOM 35 CA ALA B 8 14.812 1.418 -6.272 0.057 +ATOM 36 CB ALA B 8 14.564 1.940 -6.562 0.038 +ATOM 37 CA ALA B 9 12.741 1.057 -2.995 0.071 +ATOM 38 CB ALA B 9 12.330 0.373 -3.100 0.023 +ATOM 39 CA ALA B 10 15.627 1.785 -0.623 0.000 +ATOM 40 CB ALA B 10 15.668 2.489 -0.898 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5188.78 ENERGY -2.61701E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.331 -0.129 0.524 0.017 +ATOM 3 CA ALA A 2 3.727 -3.826 0.000 0.033 +ATOM 4 CB ALA A 2 3.332 -4.148 0.444 0.060 +ATOM 5 CA ALA A 3 2.366 -3.771 -3.605 0.008 +ATOM 6 CB ALA A 3 1.748 -3.304 -3.801 0.030 +ATOM 7 CA ALA A 4 5.778 -2.997 -5.229 0.005 +ATOM 8 CB ALA A 4 6.267 -2.452 -5.142 0.002 +ATOM 9 CA ALA A 5 7.409 -5.757 -3.133 0.031 +ATOM 10 CB ALA A 5 7.658 -6.078 -2.463 0.067 +ATOM 11 CA ALA A 6 4.525 -8.122 -3.778 0.012 +ATOM 12 CB ALA A 6 3.819 -8.247 -3.735 0.062 +ATOM 13 CA ALA A 7 4.629 -7.161 -7.434 0.010 +ATOM 14 CB ALA A 7 4.435 -6.446 -7.291 0.003 +ATOM 15 CA ALA A 8 8.397 -7.553 -7.396 0.019 +ATOM 16 CB ALA A 8 8.969 -7.100 -7.123 0.026 +ATOM 17 CA ALA A 9 8.190 -10.469 -4.941 0.012 +ATOM 18 CB ALA A 9 7.873 -10.971 -4.403 0.030 +ATOM 19 CA ALA A 10 6.687 -12.547 -7.685 0.019 +ATOM 20 CB ALA A 10 6.050 -12.423 -7.386 0.075 +TER +ATOM 21 CA ALA B 1 12.867 -8.445 -11.383 0.039 +ATOM 22 CB ALA B 1 13.115 -8.668 -12.108 0.008 +ATOM 23 CA ALA B 2 12.144 -4.724 -11.378 0.018 +ATOM 24 CB ALA B 2 11.777 -4.418 -10.792 0.008 +ATOM 25 CA ALA B 3 14.366 -1.738 -12.037 0.029 +ATOM 26 CB ALA B 3 14.988 -1.770 -12.404 0.085 +ATOM 27 CA ALA B 4 12.266 1.108 -13.397 0.011 +ATOM 28 CB ALA B 4 11.904 1.772 -13.422 0.038 +ATOM 29 CA ALA B 5 11.501 2.615 -10.009 0.027 +ATOM 30 CB ALA B 5 10.863 3.039 -9.910 0.015 +ATOM 31 CA ALA B 6 10.241 -0.616 -8.572 0.015 +ATOM 32 CB ALA B 6 9.592 -0.922 -8.801 0.114 +ATOM 33 CA ALA B 7 13.555 -1.408 -6.999 0.015 +ATOM 34 CB ALA B 7 13.725 -1.936 -7.485 0.216 +ATOM 35 CA ALA B 8 13.758 2.149 -5.736 0.035 +ATOM 36 CB ALA B 8 13.644 2.699 -6.138 0.004 +ATOM 37 CA ALA B 9 10.927 1.484 -3.360 0.011 +ATOM 38 CB ALA B 9 10.575 0.799 -3.604 0.123 +ATOM 39 CA ALA B 10 13.826 0.294 -1.187 0.000 +ATOM 40 CB ALA B 10 14.473 0.277 -1.243 0.157 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5198.78 ENERGY -4.10286E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.052 +ATOM 2 CB ALA A 1 4.133 0.487 0.404 0.046 +ATOM 3 CA ALA A 2 3.698 -3.862 0.000 0.005 +ATOM 4 CB ALA A 2 3.373 -4.235 0.563 0.033 +ATOM 5 CA ALA A 3 1.580 -3.825 -3.129 0.005 +ATOM 6 CB ALA A 3 1.173 -3.259 -2.982 0.029 +ATOM 7 CA ALA A 4 4.543 -2.710 -5.149 0.008 +ATOM 8 CB ALA A 4 4.939 -2.105 -5.073 0.004 +ATOM 9 CA ALA A 5 6.770 -5.347 -3.629 0.025 +ATOM 10 CB ALA A 5 7.247 -5.637 -3.183 0.038 +ATOM 11 CA ALA A 6 4.193 -8.029 -4.300 0.008 +ATOM 12 CB ALA A 6 3.852 -8.118 -3.691 0.030 +ATOM 13 CA ALA A 7 3.975 -6.624 -7.799 0.016 +ATOM 14 CB ALA A 7 3.586 -6.075 -8.145 0.018 +ATOM 15 CA ALA A 8 7.683 -7.274 -8.214 0.020 +ATOM 16 CB ALA A 8 8.200 -6.859 -7.817 0.018 +ATOM 17 CA ALA A 9 7.309 -10.742 -6.664 0.018 +ATOM 18 CB ALA A 9 6.981 -11.003 -6.023 0.141 +ATOM 19 CA ALA A 10 5.968 -12.060 -9.895 0.036 +ATOM 20 CB ALA A 10 5.472 -11.607 -10.365 0.065 +TER +ATOM 21 CA ALA B 1 12.589 -6.813 -11.613 0.012 +ATOM 22 CB ALA B 1 13.136 -6.912 -12.080 0.034 +ATOM 23 CA ALA B 2 11.104 -3.317 -11.999 0.004 +ATOM 24 CB ALA B 2 10.413 -2.969 -11.902 0.011 +ATOM 25 CA ALA B 3 13.479 -0.355 -11.830 0.021 +ATOM 26 CB ALA B 3 14.131 -0.351 -12.270 0.008 +ATOM 27 CA ALA B 4 10.421 1.798 -12.544 0.022 +ATOM 28 CB ALA B 4 9.730 1.813 -12.892 0.243 +ATOM 29 CA ALA B 5 10.167 3.637 -9.305 0.061 +ATOM 30 CB ALA B 5 9.896 4.175 -8.930 0.010 +ATOM 31 CA ALA B 6 9.189 0.411 -7.538 0.007 +ATOM 32 CB ALA B 6 8.507 0.432 -7.835 0.048 +ATOM 33 CA ALA B 7 12.805 -0.686 -6.987 0.061 +ATOM 34 CB ALA B 7 12.788 -1.128 -7.608 0.011 +ATOM 35 CA ALA B 8 13.130 2.291 -4.687 0.005 +ATOM 36 CB ALA B 8 13.384 2.994 -4.838 0.016 +ATOM 37 CA ALA B 9 9.677 1.606 -3.245 0.077 +ATOM 38 CB ALA B 9 9.086 1.359 -3.551 0.064 +ATOM 39 CA ALA B 10 10.957 -1.612 -1.568 0.000 +ATOM 40 CB ALA B 10 11.617 -1.968 -1.510 0.058 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5208.78 ENERGY -2.82921E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.471 0.258 0.418 0.036 +ATOM 3 CA ALA A 2 4.034 -3.774 0.000 0.003 +ATOM 4 CB ALA A 2 4.063 -4.116 0.582 0.049 +ATOM 5 CA ALA A 3 1.521 -3.770 -2.820 0.044 +ATOM 6 CB ALA A 3 1.198 -3.117 -2.710 0.104 +ATOM 7 CA ALA A 4 4.274 -2.808 -5.273 0.035 +ATOM 8 CB ALA A 4 4.738 -2.230 -5.248 0.167 +ATOM 9 CA ALA A 5 6.562 -5.504 -3.867 0.003 +ATOM 10 CB ALA A 5 6.777 -5.146 -3.175 0.026 +ATOM 11 CA ALA A 6 3.705 -7.972 -4.352 0.021 +ATOM 12 CB ALA A 6 3.486 -7.922 -3.670 0.027 +ATOM 13 CA ALA A 7 3.222 -6.618 -7.811 0.040 +ATOM 14 CB ALA A 7 2.709 -6.103 -7.848 0.041 +ATOM 15 CA ALA A 8 6.966 -6.827 -8.321 0.017 +ATOM 16 CB ALA A 8 7.557 -6.491 -7.993 0.013 +ATOM 17 CA ALA A 9 6.902 -10.582 -7.744 0.030 +ATOM 18 CB ALA A 9 6.501 -10.533 -7.098 0.012 +ATOM 19 CA ALA A 10 5.558 -11.062 -11.303 0.023 +ATOM 20 CB ALA A 10 5.158 -10.580 -11.682 0.042 +TER +ATOM 21 CA ALA B 1 12.339 -5.790 -11.319 0.007 +ATOM 22 CB ALA B 1 12.995 -5.713 -11.613 0.035 +ATOM 23 CA ALA B 2 10.335 -2.494 -11.365 0.005 +ATOM 24 CB ALA B 2 10.027 -2.676 -10.622 0.040 +ATOM 25 CA ALA B 3 12.365 0.708 -11.859 0.003 +ATOM 26 CB ALA B 3 13.004 0.731 -12.214 0.069 +ATOM 27 CA ALA B 4 9.147 2.814 -12.153 0.021 +ATOM 28 CB ALA B 4 8.419 2.707 -12.367 0.037 +ATOM 29 CA ALA B 5 9.352 3.809 -8.503 0.011 +ATOM 30 CB ALA B 5 8.993 4.186 -7.976 0.028 +ATOM 31 CA ALA B 6 8.304 0.288 -7.377 0.017 +ATOM 32 CB ALA B 6 7.516 0.316 -7.404 0.002 +ATOM 33 CA ALA B 7 11.567 -1.169 -6.298 0.023 +ATOM 34 CB ALA B 7 11.754 -1.268 -6.981 0.008 +ATOM 35 CA ALA B 8 12.039 1.675 -3.758 0.013 +ATOM 36 CB ALA B 8 11.596 2.235 -3.777 0.078 +ATOM 37 CA ALA B 9 8.435 1.192 -2.797 0.018 +ATOM 38 CB ALA B 9 7.957 0.705 -2.959 0.091 +ATOM 39 CA ALA B 10 9.481 -1.648 -0.506 0.000 +ATOM 40 CB ALA B 10 9.698 -2.339 -0.686 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5215.75 ENERGY -3.02241E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.234 0.056 0.548 0.062 +ATOM 3 CA ALA A 2 4.146 -3.749 0.000 0.001 +ATOM 4 CB ALA A 2 3.877 -4.396 0.101 0.106 +ATOM 5 CA ALA A 3 1.747 -4.052 -2.968 0.011 +ATOM 6 CB ALA A 3 1.008 -4.137 -2.964 0.076 +ATOM 7 CA ALA A 4 4.498 -3.472 -5.517 0.014 +ATOM 8 CB ALA A 4 4.784 -2.943 -5.929 0.096 +ATOM 9 CA ALA A 5 6.673 -5.959 -3.700 0.009 +ATOM 10 CB ALA A 5 7.063 -5.845 -3.042 0.029 +ATOM 11 CA ALA A 6 4.070 -8.722 -3.722 0.024 +ATOM 12 CB ALA A 6 3.501 -8.694 -3.348 0.058 +ATOM 13 CA ALA A 7 2.951 -7.740 -7.165 0.011 +ATOM 14 CB ALA A 7 2.765 -7.027 -7.416 0.059 +ATOM 15 CA ALA A 8 6.548 -7.664 -8.417 0.004 +ATOM 16 CB ALA A 8 6.690 -6.962 -8.311 0.048 +ATOM 17 CA ALA A 9 7.150 -11.189 -7.130 0.005 +ATOM 18 CB ALA A 9 7.125 -11.833 -6.735 0.055 +ATOM 19 CA ALA A 10 5.903 -12.478 -10.484 0.041 +ATOM 20 CB ALA A 10 5.578 -12.575 -11.172 0.014 +TER +ATOM 21 CA ALA B 1 12.449 -6.160 -11.859 0.031 +ATOM 22 CB ALA B 1 13.136 -5.839 -11.963 0.038 +ATOM 23 CA ALA B 2 9.745 -3.412 -11.954 0.011 +ATOM 24 CB ALA B 2 9.425 -4.047 -11.722 0.036 +ATOM 25 CA ALA B 3 12.148 -0.526 -12.037 0.027 +ATOM 26 CB ALA B 3 12.677 -0.277 -12.427 0.064 +ATOM 27 CA ALA B 4 9.383 2.084 -12.052 0.019 +ATOM 28 CB ALA B 4 8.680 2.140 -11.811 0.084 +ATOM 29 CA ALA B 5 10.048 2.781 -8.371 0.019 +ATOM 30 CB ALA B 5 9.966 3.393 -7.964 0.037 +ATOM 31 CA ALA B 6 8.058 -0.288 -7.459 0.009 +ATOM 32 CB ALA B 6 7.789 -0.892 -7.899 0.044 +ATOM 33 CA ALA B 7 11.339 -1.942 -6.556 0.010 +ATOM 34 CB ALA B 7 11.572 -1.497 -7.160 0.085 +ATOM 35 CA ALA B 8 11.802 0.267 -3.432 0.000 +ATOM 36 CB ALA B 8 12.024 0.894 -3.784 0.133 +ATOM 37 CA ALA B 9 8.201 -0.255 -2.460 0.011 +ATOM 38 CB ALA B 9 7.604 -0.310 -2.869 0.085 +ATOM 39 CA ALA B 10 9.078 -3.005 -0.079 0.000 +ATOM 40 CB ALA B 10 9.832 -3.018 -0.014 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5225.27 ENERGY -3.34066E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.442 -0.085 0.250 0.050 +ATOM 3 CA ALA A 2 4.096 -3.828 0.000 0.008 +ATOM 4 CB ALA A 2 4.023 -4.513 0.187 0.020 +ATOM 5 CA ALA A 3 1.332 -4.254 -2.612 0.042 +ATOM 6 CB ALA A 3 0.569 -4.374 -2.707 0.030 +ATOM 7 CA ALA A 4 3.452 -2.444 -5.127 0.004 +ATOM 8 CB ALA A 4 4.116 -2.245 -5.329 0.040 +ATOM 9 CA ALA A 5 6.369 -4.734 -4.011 0.006 +ATOM 10 CB ALA A 5 6.810 -4.434 -3.514 0.038 +ATOM 11 CA ALA A 6 3.887 -7.549 -4.502 0.010 +ATOM 12 CB ALA A 6 3.180 -7.618 -4.319 0.144 +ATOM 13 CA ALA A 7 3.169 -6.047 -7.933 0.016 +ATOM 14 CB ALA A 7 2.521 -5.704 -8.084 0.047 +ATOM 15 CA ALA A 8 6.869 -5.922 -8.646 0.015 +ATOM 16 CB ALA A 8 7.587 -5.688 -8.492 0.019 +ATOM 17 CA ALA A 9 7.078 -9.498 -7.357 0.041 +ATOM 18 CB ALA A 9 6.613 -9.866 -6.897 0.068 +ATOM 19 CA ALA A 10 6.630 -10.756 -10.908 0.036 +ATOM 20 CB ALA A 10 6.152 -10.607 -11.436 0.013 +TER +ATOM 21 CA ALA B 1 11.759 -3.084 -13.038 0.010 +ATOM 22 CB ALA B 1 11.613 -2.814 -13.745 0.031 +ATOM 23 CA ALA B 2 9.620 -0.463 -11.303 0.003 +ATOM 24 CB ALA B 2 9.203 -0.191 -10.711 0.025 +ATOM 25 CA ALA B 3 12.604 1.360 -9.797 0.057 +ATOM 26 CB ALA B 3 13.183 1.222 -10.177 0.027 +ATOM 27 CA ALA B 4 10.495 4.476 -9.841 0.082 +ATOM 28 CB ALA B 4 10.084 4.297 -10.401 0.020 +ATOM 29 CA ALA B 5 9.841 3.957 -6.191 0.009 +ATOM 30 CB ALA B 5 9.277 4.313 -5.805 0.117 +ATOM 31 CA ALA B 6 7.948 0.672 -6.666 0.053 +ATOM 32 CB ALA B 6 7.273 0.475 -6.878 0.010 +ATOM 33 CA ALA B 7 11.224 -1.095 -5.966 0.004 +ATOM 34 CB ALA B 7 11.561 -0.588 -6.361 0.039 +ATOM 35 CA ALA B 8 11.753 0.969 -2.802 0.018 +ATOM 36 CB ALA B 8 11.687 1.680 -2.898 0.016 +ATOM 37 CA ALA B 9 8.475 -0.265 -1.376 0.085 +ATOM 38 CB ALA B 9 8.082 -0.566 -1.988 0.081 +ATOM 39 CA ALA B 10 10.298 -2.834 0.648 0.000 +ATOM 40 CB ALA B 10 10.984 -3.268 0.733 0.138 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5233.64 ENERGY -3.16641E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.184 0.202 0.633 0.128 +ATOM 3 CA ALA A 2 4.113 -3.813 0.000 0.008 +ATOM 4 CB ALA A 2 4.047 -4.538 -0.119 0.050 +ATOM 5 CA ALA A 3 1.599 -3.812 -2.817 0.035 +ATOM 6 CB ALA A 3 1.019 -3.365 -2.746 0.054 +ATOM 7 CA ALA A 4 4.153 -2.278 -5.174 0.008 +ATOM 8 CB ALA A 4 3.929 -1.567 -5.187 0.085 +ATOM 9 CA ALA A 5 6.678 -4.825 -4.029 0.021 +ATOM 10 CB ALA A 5 6.732 -5.046 -3.367 0.036 +ATOM 11 CA ALA A 6 4.425 -7.633 -5.273 0.013 +ATOM 12 CB ALA A 6 3.755 -7.669 -5.033 0.038 +ATOM 13 CA ALA A 7 4.463 -6.239 -8.769 0.007 +ATOM 14 CB ALA A 7 3.815 -6.118 -9.107 0.119 +ATOM 15 CA ALA A 8 8.078 -5.337 -8.451 0.017 +ATOM 16 CB ALA A 8 8.500 -4.784 -8.203 0.047 +ATOM 17 CA ALA A 9 9.018 -8.906 -7.454 0.014 +ATOM 18 CB ALA A 9 8.510 -8.936 -6.914 0.070 +ATOM 19 CA ALA A 10 8.392 -10.122 -11.043 0.031 +ATOM 20 CB ALA A 10 7.972 -10.711 -11.165 0.050 +TER +ATOM 21 CA ALA B 1 13.065 -1.781 -14.201 0.011 +ATOM 22 CB ALA B 1 13.120 -1.988 -14.933 0.031 +ATOM 23 CA ALA B 2 10.961 0.325 -11.900 0.010 +ATOM 24 CB ALA B 2 10.344 0.041 -11.668 0.074 +ATOM 25 CA ALA B 3 13.972 1.565 -10.004 0.013 +ATOM 26 CB ALA B 3 14.422 1.520 -10.608 0.014 +ATOM 27 CA ALA B 4 12.107 4.585 -8.620 0.029 +ATOM 28 CB ALA B 4 11.586 4.783 -9.002 0.048 +ATOM 29 CA ALA B 5 10.564 4.604 -5.192 0.010 +ATOM 30 CB ALA B 5 10.165 5.157 -5.366 0.090 +ATOM 31 CA ALA B 6 8.543 1.494 -6.029 0.029 +ATOM 32 CB ALA B 6 8.397 1.151 -6.702 0.002 +ATOM 33 CA ALA B 7 11.669 -0.687 -6.112 0.005 +ATOM 34 CB ALA B 7 11.656 -0.674 -6.767 0.025 +ATOM 35 CA ALA B 8 13.129 1.455 -3.322 0.047 +ATOM 36 CB ALA B 8 13.318 2.134 -3.267 0.051 +ATOM 37 CA ALA B 9 10.153 0.487 -1.204 0.041 +ATOM 38 CB ALA B 9 9.657 0.131 -1.570 0.080 +ATOM 39 CA ALA B 10 12.106 -2.388 0.236 0.000 +ATOM 40 CB ALA B 10 12.503 -2.117 -0.367 0.024 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5242.08 ENERGY -2.82866E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.313 0.338 0.497 0.018 +ATOM 3 CA ALA A 2 3.905 -3.781 0.000 0.020 +ATOM 4 CB ALA A 2 4.012 -4.044 0.699 0.016 +ATOM 5 CA ALA A 3 1.722 -4.077 -3.051 0.034 +ATOM 6 CB ALA A 3 1.137 -3.560 -3.140 0.025 +ATOM 7 CA ALA A 4 4.652 -3.186 -5.284 0.001 +ATOM 8 CB ALA A 4 4.809 -2.620 -5.666 0.061 +ATOM 9 CA ALA A 5 7.069 -4.953 -2.988 0.014 +ATOM 10 CB ALA A 5 7.025 -4.907 -2.257 0.109 +ATOM 11 CA ALA A 6 5.279 -8.241 -3.631 0.034 +ATOM 12 CB ALA A 6 4.793 -8.660 -3.425 0.057 +ATOM 13 CA ALA A 7 5.244 -7.161 -7.261 0.042 +ATOM 14 CB ALA A 7 5.421 -6.938 -7.907 0.008 +ATOM 15 CA ALA A 8 8.865 -6.117 -6.805 0.007 +ATOM 16 CB ALA A 8 9.209 -5.524 -6.488 0.038 +ATOM 17 CA ALA A 9 9.876 -9.514 -5.480 0.003 +ATOM 18 CB ALA A 9 9.609 -9.619 -4.775 0.005 +ATOM 19 CA ALA A 10 9.619 -11.150 -8.860 0.006 +ATOM 20 CB ALA A 10 9.501 -11.798 -8.577 0.034 +TER +ATOM 21 CA ALA B 1 13.777 -4.320 -14.496 0.024 +ATOM 22 CB ALA B 1 14.002 -3.769 -14.930 0.092 +ATOM 23 CA ALA B 2 12.212 -2.078 -11.908 0.015 +ATOM 24 CB ALA B 2 11.785 -2.645 -11.973 0.035 +ATOM 25 CA ALA B 3 14.786 0.027 -10.113 0.024 +ATOM 26 CB ALA B 3 15.395 0.424 -10.000 0.071 +ATOM 27 CA ALA B 4 12.643 3.141 -10.042 0.014 +ATOM 28 CB ALA B 4 12.355 3.017 -10.724 0.015 +ATOM 29 CA ALA B 5 11.555 3.975 -6.466 0.007 +ATOM 30 CB ALA B 5 10.897 4.219 -6.293 0.023 +ATOM 31 CA ALA B 6 9.192 1.067 -6.526 0.024 +ATOM 32 CB ALA B 6 8.832 1.054 -7.095 0.081 +ATOM 33 CA ALA B 7 12.030 -1.401 -6.001 0.006 +ATOM 34 CB ALA B 7 12.403 -1.723 -6.562 0.083 +ATOM 35 CA ALA B 8 14.192 1.169 -4.244 0.005 +ATOM 36 CB ALA B 8 14.424 1.598 -4.791 0.048 +ATOM 37 CA ALA B 9 11.449 1.134 -1.525 0.000 +ATOM 38 CB ALA B 9 10.893 0.691 -1.418 0.199 +ATOM 39 CA ALA B 10 13.400 -1.627 0.275 0.000 +ATOM 40 CB ALA B 10 14.164 -1.813 0.291 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5252.08 ENERGY -3.30688E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.425 -0.174 0.466 0.020 +ATOM 3 CA ALA A 2 4.072 -3.827 0.000 0.008 +ATOM 4 CB ALA A 2 3.701 -4.283 0.315 0.049 +ATOM 5 CA ALA A 3 3.582 -3.895 -3.742 0.003 +ATOM 6 CB ALA A 3 3.105 -4.091 -4.244 0.152 +ATOM 7 CA ALA A 4 6.322 -1.292 -4.172 0.019 +ATOM 8 CB ALA A 4 6.528 -0.739 -3.717 0.005 +ATOM 9 CA ALA A 5 8.703 -3.781 -2.665 0.008 +ATOM 10 CB ALA A 5 8.876 -3.670 -1.913 0.029 +ATOM 11 CA ALA A 6 6.985 -6.547 -4.653 0.003 +ATOM 12 CB ALA A 6 6.368 -6.958 -4.702 0.014 +ATOM 13 CA ALA A 7 7.242 -4.336 -7.708 0.013 +ATOM 14 CB ALA A 7 6.602 -4.068 -7.777 0.109 +ATOM 15 CA ALA A 8 10.968 -4.050 -7.080 0.003 +ATOM 16 CB ALA A 8 10.921 -3.918 -6.360 0.071 +ATOM 17 CA ALA A 9 11.513 -7.818 -6.712 0.011 +ATOM 18 CB ALA A 9 11.326 -8.013 -6.046 0.027 +ATOM 19 CA ALA A 10 11.226 -8.348 -10.473 0.022 +ATOM 20 CB ALA A 10 10.759 -8.880 -10.672 0.023 +TER +ATOM 21 CA ALA B 1 14.573 -1.910 -14.002 0.016 +ATOM 22 CB ALA B 1 14.755 -1.614 -14.717 0.132 +ATOM 23 CA ALA B 2 14.005 0.399 -11.043 0.020 +ATOM 24 CB ALA B 2 13.507 0.392 -10.472 0.056 +ATOM 25 CA ALA B 3 16.519 2.902 -9.796 0.009 +ATOM 26 CB ALA B 3 16.975 3.204 -10.302 0.128 +ATOM 27 CA ALA B 4 13.733 5.055 -8.485 0.003 +ATOM 28 CB ALA B 4 13.251 4.725 -8.990 0.051 +ATOM 29 CA ALA B 5 13.211 5.523 -4.794 0.006 +ATOM 30 CB ALA B 5 12.917 6.090 -4.466 0.028 +ATOM 31 CA ALA B 6 10.792 2.684 -5.037 0.017 +ATOM 32 CB ALA B 6 10.100 2.668 -5.292 0.061 +ATOM 33 CA ALA B 7 13.476 0.002 -4.967 0.049 +ATOM 34 CB ALA B 7 13.650 -0.570 -5.405 0.069 +ATOM 35 CA ALA B 8 15.725 2.072 -2.699 0.027 +ATOM 36 CB ALA B 8 15.850 2.831 -2.840 0.078 +ATOM 37 CA ALA B 9 13.351 1.568 0.200 0.035 +ATOM 38 CB ALA B 9 12.733 1.890 -0.021 0.124 +ATOM 39 CA ALA B 10 15.342 -1.357 1.395 0.000 +ATOM 40 CB ALA B 10 15.996 -1.104 1.085 0.066 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5261.51 ENERGY -3.06995E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 3.763 0.323 0.708 0.040 +ATOM 3 CA ALA A 2 3.928 -3.797 0.000 0.018 +ATOM 4 CB ALA A 2 3.379 -4.270 0.225 0.069 +ATOM 5 CA ALA A 3 4.051 -3.800 -3.769 0.006 +ATOM 6 CB ALA A 3 3.379 -4.038 -3.791 0.001 +ATOM 7 CA ALA A 4 6.961 -1.447 -3.649 0.016 +ATOM 8 CB ALA A 4 6.840 -0.714 -3.499 0.072 +ATOM 9 CA ALA A 5 8.975 -4.159 -1.881 0.025 +ATOM 10 CB ALA A 5 9.039 -4.201 -1.163 0.063 +ATOM 11 CA ALA A 6 7.827 -6.767 -4.289 0.005 +ATOM 12 CB ALA A 6 7.089 -6.835 -4.442 0.186 +ATOM 13 CA ALA A 7 8.322 -4.316 -7.106 0.006 +ATOM 14 CB ALA A 7 7.842 -3.868 -7.154 0.019 +ATOM 15 CA ALA A 8 11.977 -4.132 -6.107 0.011 +ATOM 16 CB ALA A 8 11.644 -4.034 -5.435 0.066 +ATOM 17 CA ALA A 9 11.887 -7.961 -5.846 0.025 +ATOM 18 CB ALA A 9 11.801 -8.492 -5.348 0.034 +ATOM 19 CA ALA A 10 11.187 -8.408 -9.575 0.011 +ATOM 20 CB ALA A 10 10.510 -8.653 -9.609 0.027 +TER +ATOM 21 CA ALA B 1 14.285 -4.239 -12.036 0.022 +ATOM 22 CB ALA B 1 14.359 -4.558 -12.748 0.028 +ATOM 23 CA ALA B 2 14.164 -0.762 -10.642 0.026 +ATOM 24 CB ALA B 2 14.339 -0.465 -9.956 0.107 +ATOM 25 CA ALA B 3 16.249 2.408 -10.905 0.043 +ATOM 26 CB ALA B 3 16.494 2.764 -11.548 0.015 +ATOM 27 CA ALA B 4 13.721 4.367 -8.850 0.019 +ATOM 28 CB ALA B 4 13.514 3.647 -8.697 0.184 +ATOM 29 CA ALA B 5 13.565 5.597 -5.274 0.027 +ATOM 30 CB ALA B 5 13.342 6.248 -5.031 0.004 +ATOM 31 CA ALA B 6 11.851 2.411 -4.073 0.039 +ATOM 32 CB ALA B 6 11.299 2.118 -4.511 0.046 +ATOM 33 CA ALA B 7 14.937 0.317 -4.614 0.013 +ATOM 34 CB ALA B 7 15.067 -0.106 -5.228 0.086 +ATOM 35 CA ALA B 8 16.629 2.607 -2.128 0.017 +ATOM 36 CB ALA B 8 16.550 3.117 -2.560 0.080 +ATOM 37 CA ALA B 9 13.777 1.998 0.284 0.034 +ATOM 38 CB ALA B 9 13.458 2.509 -0.222 0.028 +ATOM 39 CA ALA B 10 15.459 -1.293 1.231 0.000 +ATOM 40 CB ALA B 10 15.878 -1.295 0.645 0.064 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5269.62 ENERGY -3.21043E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.165 0.275 0.567 0.040 +ATOM 3 CA ALA A 2 4.027 -3.783 0.000 0.023 +ATOM 4 CB ALA A 2 3.516 -4.341 0.261 0.047 +ATOM 5 CA ALA A 3 3.503 -3.793 -3.771 0.005 +ATOM 6 CB ALA A 3 3.200 -3.203 -3.947 0.026 +ATOM 7 CA ALA A 4 6.905 -2.168 -4.028 0.011 +ATOM 8 CB ALA A 4 7.058 -1.447 -3.965 0.026 +ATOM 9 CA ALA A 5 8.259 -4.777 -1.627 0.025 +ATOM 10 CB ALA A 5 7.834 -5.158 -1.075 0.041 +ATOM 11 CA ALA A 6 7.552 -7.489 -4.206 0.007 +ATOM 12 CB ALA A 6 6.848 -7.505 -4.009 0.018 +ATOM 13 CA ALA A 7 8.538 -4.989 -6.915 0.000 +ATOM 14 CB ALA A 7 8.549 -4.299 -7.218 0.015 +ATOM 15 CA ALA A 8 11.943 -4.867 -5.196 0.000 +ATOM 16 CB ALA A 8 11.870 -4.141 -5.007 0.048 +ATOM 17 CA ALA A 9 12.056 -8.683 -4.800 0.017 +ATOM 18 CB ALA A 9 11.723 -9.155 -4.338 0.027 +ATOM 19 CA ALA A 10 11.075 -9.167 -8.403 0.005 +ATOM 20 CB ALA A 10 10.562 -8.686 -8.497 0.019 +TER +ATOM 21 CA ALA B 1 14.749 -5.915 -11.279 0.016 +ATOM 22 CB ALA B 1 15.045 -5.636 -11.889 0.015 +ATOM 23 CA ALA B 2 13.106 -2.756 -9.973 0.017 +ATOM 24 CB ALA B 2 13.105 -2.885 -9.280 0.115 +ATOM 25 CA ALA B 3 15.259 0.232 -11.012 0.013 +ATOM 26 CB ALA B 3 15.496 0.433 -11.718 0.011 +ATOM 27 CA ALA B 4 12.683 2.806 -10.069 0.025 +ATOM 28 CB ALA B 4 12.113 2.729 -9.573 0.148 +ATOM 29 CA ALA B 5 13.859 4.629 -6.881 0.019 +ATOM 30 CB ALA B 5 14.016 5.150 -6.348 0.073 +ATOM 31 CA ALA B 6 12.215 1.666 -5.078 0.089 +ATOM 32 CB ALA B 6 11.929 0.965 -5.170 0.091 +ATOM 33 CA ALA B 7 15.506 -0.315 -4.964 0.092 +ATOM 34 CB ALA B 7 15.783 -0.286 -5.727 0.113 +ATOM 35 CA ALA B 8 16.864 2.325 -2.655 0.043 +ATOM 36 CB ALA B 8 17.136 3.052 -2.852 0.072 +ATOM 37 CA ALA B 9 13.601 2.327 -0.718 0.017 +ATOM 38 CB ALA B 9 13.069 2.048 -1.235 0.048 +ATOM 39 CA ALA B 10 14.795 -0.595 1.383 0.000 +ATOM 40 CB ALA B 10 15.404 -0.838 1.392 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5277.60 ENERGY -2.73597E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.066 0.275 0.622 0.053 +ATOM 3 CA ALA A 2 3.861 -3.816 0.000 0.015 +ATOM 4 CB ALA A 2 3.556 -4.464 -0.021 0.003 +ATOM 5 CA ALA A 3 3.482 -3.794 -3.781 0.006 +ATOM 6 CB ALA A 3 3.310 -3.199 -4.201 0.036 +ATOM 7 CA ALA A 4 7.004 -2.445 -4.110 0.009 +ATOM 8 CB ALA A 4 7.385 -1.830 -3.844 0.010 +ATOM 9 CA ALA A 5 8.055 -4.699 -1.214 0.016 +ATOM 10 CB ALA A 5 7.771 -4.683 -0.536 0.022 +ATOM 11 CA ALA A 6 6.521 -7.564 -3.140 0.033 +ATOM 12 CB ALA A 6 6.249 -7.998 -3.779 0.049 +ATOM 13 CA ALA A 7 8.479 -6.648 -6.244 0.010 +ATOM 14 CB ALA A 7 8.295 -6.063 -6.708 0.014 +ATOM 15 CA ALA A 8 11.474 -5.760 -4.176 0.013 +ATOM 16 CB ALA A 8 11.571 -5.142 -3.739 0.071 +ATOM 17 CA ALA A 9 11.400 -9.381 -3.004 0.003 +ATOM 18 CB ALA A 9 10.783 -9.635 -2.697 0.049 +ATOM 19 CA ALA A 10 11.456 -10.747 -6.585 0.012 +ATOM 20 CB ALA A 10 11.628 -10.210 -7.000 0.013 +TER +ATOM 21 CA ALA B 1 14.505 -7.895 -9.185 0.023 +ATOM 22 CB ALA B 1 14.910 -7.842 -9.828 0.016 +ATOM 23 CA ALA B 2 12.441 -4.802 -9.558 0.009 +ATOM 24 CB ALA B 2 12.231 -4.573 -8.833 0.053 +ATOM 25 CA ALA B 3 14.717 -2.164 -11.003 0.007 +ATOM 26 CB ALA B 3 15.292 -2.373 -11.359 0.028 +ATOM 27 CA ALA B 4 11.607 -0.028 -11.470 0.027 +ATOM 28 CB ALA B 4 11.044 0.335 -11.255 0.087 +ATOM 29 CA ALA B 5 13.609 1.872 -8.853 0.016 +ATOM 30 CB ALA B 5 13.817 2.356 -8.373 0.091 +ATOM 31 CA ALA B 6 12.277 -0.256 -6.073 0.010 +ATOM 32 CB ALA B 6 11.802 -0.916 -5.930 0.196 +ATOM 33 CA ALA B 7 15.909 -1.048 -4.975 0.089 +ATOM 34 CB ALA B 7 16.213 -1.653 -5.295 0.005 +ATOM 35 CA ALA B 8 16.591 2.559 -3.817 0.026 +ATOM 36 CB ALA B 8 16.854 2.916 -4.475 0.205 +ATOM 37 CA ALA B 9 13.266 2.358 -1.864 0.046 +ATOM 38 CB ALA B 9 12.819 1.916 -2.219 0.040 +ATOM 39 CA ALA B 10 14.792 -0.401 0.201 0.000 +ATOM 40 CB ALA B 10 15.338 -0.702 0.566 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5286.37 ENERGY -3.18138E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.047 +ATOM 2 CB ALA A 1 4.241 0.121 0.554 0.002 +ATOM 3 CA ALA A 2 3.958 -3.816 0.000 0.011 +ATOM 4 CB ALA A 2 3.335 -4.252 0.086 0.017 +ATOM 5 CA ALA A 3 4.227 -3.946 -3.791 0.009 +ATOM 6 CB ALA A 3 3.766 -3.771 -4.358 0.034 +ATOM 7 CA ALA A 4 7.828 -2.726 -3.534 0.005 +ATOM 8 CB ALA A 4 8.458 -2.329 -3.417 0.018 +ATOM 9 CA ALA A 5 8.355 -4.925 -0.495 0.001 +ATOM 10 CB ALA A 5 8.098 -4.734 0.196 0.025 +ATOM 11 CA ALA A 6 6.893 -7.905 -2.297 0.012 +ATOM 12 CB ALA A 6 6.274 -7.616 -2.589 0.078 +ATOM 13 CA ALA A 7 8.906 -6.764 -5.320 0.018 +ATOM 14 CB ALA A 7 8.983 -6.200 -5.821 0.087 +ATOM 15 CA ALA A 8 11.986 -6.898 -3.084 0.009 +ATOM 16 CB ALA A 8 11.979 -6.149 -2.948 0.005 +ATOM 17 CA ALA A 9 10.647 -10.164 -1.728 0.018 +ATOM 18 CB ALA A 9 9.911 -10.334 -1.785 0.026 +ATOM 19 CA ALA A 10 12.279 -12.102 -4.511 0.012 +ATOM 20 CB ALA A 10 12.289 -11.496 -5.032 0.021 +TER +ATOM 21 CA ALA B 1 15.635 -9.780 -7.331 0.094 +ATOM 22 CB ALA B 1 15.892 -10.127 -7.938 0.020 +ATOM 23 CA ALA B 2 13.553 -6.867 -8.439 0.017 +ATOM 24 CB ALA B 2 13.082 -6.838 -7.862 0.011 +ATOM 25 CA ALA B 3 15.032 -4.579 -11.206 0.001 +ATOM 26 CB ALA B 3 15.170 -5.071 -11.659 0.086 +ATOM 27 CA ALA B 4 12.298 -1.815 -11.444 0.012 +ATOM 28 CB ALA B 4 11.697 -2.210 -11.239 0.008 +ATOM 29 CA ALA B 5 12.998 0.977 -8.851 0.021 +ATOM 30 CB ALA B 5 12.645 1.535 -8.298 0.040 +ATOM 31 CA ALA B 6 12.608 -1.836 -6.310 0.059 +ATOM 32 CB ALA B 6 12.142 -2.400 -6.086 0.014 +ATOM 33 CA ALA B 7 16.358 -2.344 -5.791 0.023 +ATOM 34 CB ALA B 7 16.974 -2.371 -6.195 0.078 +ATOM 35 CA ALA B 8 16.486 1.445 -5.133 0.039 +ATOM 36 CB ALA B 8 16.520 2.172 -5.117 0.096 +ATOM 37 CA ALA B 9 13.275 1.318 -3.133 0.041 +ATOM 38 CB ALA B 9 12.835 0.714 -3.128 0.190 +ATOM 39 CA ALA B 10 15.124 -0.117 -0.172 0.000 +ATOM 40 CB ALA B 10 15.727 -0.457 -0.058 0.047 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5296.10 ENERGY -3.21503E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.072 +ATOM 2 CB ALA A 1 4.317 0.154 0.486 0.149 +ATOM 3 CA ALA A 2 3.962 -3.794 0.000 0.012 +ATOM 4 CB ALA A 2 3.456 -4.401 -0.162 0.028 +ATOM 5 CA ALA A 3 4.980 -3.900 -3.703 0.005 +ATOM 6 CB ALA A 3 4.787 -3.419 -4.193 0.032 +ATOM 7 CA ALA A 4 8.647 -3.513 -2.891 0.004 +ATOM 8 CB ALA A 4 8.967 -2.958 -2.644 0.024 +ATOM 9 CA ALA A 5 8.224 -6.192 -0.210 0.006 +ATOM 10 CB ALA A 5 7.718 -6.153 0.384 0.064 +ATOM 11 CA ALA A 6 6.873 -8.540 -2.819 0.003 +ATOM 12 CB ALA A 6 6.388 -8.053 -2.966 0.007 +ATOM 13 CA ALA A 7 9.788 -7.796 -5.225 0.012 +ATOM 14 CB ALA A 7 9.691 -7.469 -5.858 0.036 +ATOM 15 CA ALA A 8 12.233 -8.019 -2.306 0.004 +ATOM 16 CB ALA A 8 12.269 -7.523 -1.797 0.172 +ATOM 17 CA ALA A 9 10.953 -11.469 -1.386 0.009 +ATOM 18 CB ALA A 9 10.304 -11.754 -1.243 0.027 +ATOM 19 CA ALA A 10 12.320 -12.851 -4.583 0.008 +ATOM 20 CB ALA A 10 12.517 -12.166 -4.886 0.104 +TER +ATOM 21 CA ALA B 1 17.327 -11.021 -7.188 0.012 +ATOM 22 CB ALA B 1 17.436 -11.507 -7.734 0.053 +ATOM 23 CA ALA B 2 15.243 -8.046 -8.329 0.020 +ATOM 24 CB ALA B 2 14.980 -7.620 -7.870 0.051 +ATOM 25 CA ALA B 3 15.583 -4.845 -10.471 0.024 +ATOM 26 CB ALA B 3 16.192 -4.821 -11.005 0.067 +ATOM 27 CA ALA B 4 12.307 -3.144 -11.144 0.031 +ATOM 28 CB ALA B 4 11.870 -3.704 -11.118 0.022 +ATOM 29 CA ALA B 5 12.204 -0.193 -8.745 0.031 +ATOM 30 CB ALA B 5 11.802 0.475 -8.902 0.128 +ATOM 31 CA ALA B 6 12.328 -3.084 -6.233 0.016 +ATOM 32 CB ALA B 6 12.169 -3.844 -6.160 0.053 +ATOM 33 CA ALA B 7 16.111 -2.785 -6.113 0.022 +ATOM 34 CB ALA B 7 16.709 -3.223 -6.292 0.050 +ATOM 35 CA ALA B 8 15.680 0.757 -5.107 0.024 +ATOM 36 CB ALA B 8 15.560 1.387 -5.526 0.002 +ATOM 37 CA ALA B 9 13.438 -0.183 -2.206 0.011 +ATOM 38 CB ALA B 9 12.998 -0.490 -1.648 0.049 +ATOM 39 CA ALA B 10 16.832 -0.632 -0.504 0.000 +ATOM 40 CB ALA B 10 17.314 -0.981 -0.905 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5306.10 ENERGY -2.88910E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.069 0.612 0.348 0.057 +ATOM 3 CA ALA A 2 3.871 -3.776 0.000 0.014 +ATOM 4 CB ALA A 2 3.293 -4.256 -0.126 0.018 +ATOM 5 CA ALA A 3 4.433 -3.550 -3.771 0.018 +ATOM 6 CB ALA A 3 4.439 -3.007 -4.241 0.023 +ATOM 7 CA ALA A 4 8.141 -3.063 -3.190 0.013 +ATOM 8 CB ALA A 4 8.110 -2.435 -2.819 0.045 +ATOM 9 CA ALA A 5 8.137 -5.717 -0.494 0.023 +ATOM 10 CB ALA A 5 7.895 -5.485 0.147 0.022 +ATOM 11 CA ALA A 6 6.637 -8.225 -2.904 0.002 +ATOM 12 CB ALA A 6 5.996 -8.529 -2.663 0.127 +ATOM 13 CA ALA A 7 8.655 -6.927 -5.805 0.015 +ATOM 14 CB ALA A 7 8.347 -6.318 -5.937 0.035 +ATOM 15 CA ALA A 8 11.760 -7.152 -3.691 0.015 +ATOM 16 CB ALA A 8 11.787 -6.907 -2.983 0.057 +ATOM 17 CA ALA A 9 10.728 -10.700 -2.808 0.016 +ATOM 18 CB ALA A 9 10.093 -10.623 -2.420 0.023 +ATOM 19 CA ALA A 10 12.085 -11.913 -6.154 0.013 +ATOM 20 CB ALA A 10 11.774 -11.373 -6.589 0.085 +TER +ATOM 21 CA ALA B 1 16.205 -8.930 -6.856 0.022 +ATOM 22 CB ALA B 1 16.813 -8.902 -7.322 0.002 +ATOM 23 CA ALA B 2 13.979 -6.252 -8.293 0.024 +ATOM 24 CB ALA B 2 13.360 -6.143 -7.904 0.042 +ATOM 25 CA ALA B 3 14.889 -3.576 -10.790 0.043 +ATOM 26 CB ALA B 3 15.372 -4.050 -10.963 0.002 +ATOM 27 CA ALA B 4 11.580 -1.742 -10.227 0.022 +ATOM 28 CB ALA B 4 11.373 -2.322 -9.707 0.057 +ATOM 29 CA ALA B 5 11.015 0.855 -7.601 0.033 +ATOM 30 CB ALA B 5 10.526 1.375 -7.921 0.096 +ATOM 31 CA ALA B 6 11.180 -1.901 -4.926 0.025 +ATOM 32 CB ALA B 6 11.171 -2.634 -5.111 0.240 +ATOM 33 CA ALA B 7 14.921 -2.211 -5.480 0.004 +ATOM 34 CB ALA B 7 15.168 -2.697 -5.959 0.031 +ATOM 35 CA ALA B 8 15.445 1.383 -4.290 0.028 +ATOM 36 CB ALA B 8 15.264 1.996 -4.619 0.008 +ATOM 37 CA ALA B 9 12.878 0.361 -1.613 0.005 +ATOM 38 CB ALA B 9 12.537 -0.075 -1.228 0.053 +ATOM 39 CA ALA B 10 15.763 -0.880 0.478 0.000 +ATOM 40 CB ALA B 10 16.310 -1.292 0.194 0.019 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5316.10 ENERGY -2.83946E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 3.758 0.668 0.293 0.052 +ATOM 3 CA ALA A 2 3.926 -3.781 0.000 0.006 +ATOM 4 CB ALA A 2 3.366 -4.243 0.292 0.080 +ATOM 5 CA ALA A 3 4.099 -3.834 -3.716 0.052 +ATOM 6 CB ALA A 3 3.967 -3.575 -4.415 0.019 +ATOM 7 CA ALA A 4 7.533 -2.410 -3.436 0.017 +ATOM 8 CB ALA A 4 7.574 -1.850 -3.049 0.055 +ATOM 9 CA ALA A 5 8.762 -5.535 -1.731 0.021 +ATOM 10 CB ALA A 5 8.513 -5.230 -1.139 0.009 +ATOM 11 CA ALA A 6 6.842 -7.355 -4.490 0.008 +ATOM 12 CB ALA A 6 6.173 -7.139 -4.772 0.156 +ATOM 13 CA ALA A 7 9.260 -5.944 -7.011 0.023 +ATOM 14 CB ALA A 7 9.406 -5.213 -7.125 0.072 +ATOM 15 CA ALA A 8 12.228 -6.648 -4.714 0.011 +ATOM 16 CB ALA A 8 12.233 -6.629 -4.000 0.004 +ATOM 17 CA ALA A 9 11.514 -10.302 -5.170 0.004 +ATOM 18 CB ALA A 9 10.911 -10.224 -4.711 0.034 +ATOM 19 CA ALA A 10 12.377 -10.066 -8.857 0.019 +ATOM 20 CB ALA A 10 12.064 -9.428 -8.958 0.063 +TER +ATOM 21 CA ALA B 1 16.733 -6.770 -8.628 0.003 +ATOM 22 CB ALA B 1 17.364 -6.800 -9.102 0.052 +ATOM 23 CA ALA B 2 14.002 -4.369 -9.552 0.011 +ATOM 24 CB ALA B 2 13.513 -4.806 -9.325 0.010 +ATOM 25 CA ALA B 3 15.146 -0.859 -10.133 0.008 +ATOM 26 CB ALA B 3 15.606 -0.456 -10.493 0.065 +ATOM 27 CA ALA B 4 11.642 0.422 -11.044 0.081 +ATOM 28 CB ALA B 4 11.106 0.117 -11.530 0.036 +ATOM 29 CA ALA B 5 12.134 2.337 -7.833 0.009 +ATOM 30 CB ALA B 5 11.796 2.580 -7.241 0.047 +ATOM 31 CA ALA B 6 12.804 -0.714 -5.703 0.054 +ATOM 32 CB ALA B 6 12.640 -1.431 -5.944 0.111 +ATOM 33 CA ALA B 7 16.463 -0.079 -5.406 0.054 +ATOM 34 CB ALA B 7 16.881 0.036 -5.948 0.025 +ATOM 35 CA ALA B 8 15.494 3.012 -3.515 0.006 +ATOM 36 CB ALA B 8 15.247 3.761 -3.577 0.028 +ATOM 37 CA ALA B 9 13.857 0.819 -0.900 0.021 +ATOM 38 CB ALA B 9 13.221 0.380 -0.822 0.021 +ATOM 39 CA ALA B 10 17.142 0.420 0.849 0.000 +ATOM 40 CB ALA B 10 17.629 -0.207 0.838 0.107 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5325.82 ENERGY -3.31001E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.231 0.306 0.495 0.062 +ATOM 3 CA ALA A 2 3.772 -3.829 0.000 0.030 +ATOM 4 CB ALA A 2 3.027 -3.872 0.012 0.042 +ATOM 5 CA ALA A 3 3.603 -3.881 -3.833 0.004 +ATOM 6 CB ALA A 3 2.979 -3.526 -4.023 0.016 +ATOM 7 CA ALA A 4 7.345 -3.157 -4.015 0.013 +ATOM 8 CB ALA A 4 7.637 -2.542 -4.227 0.049 +ATOM 9 CA ALA A 5 7.850 -5.691 -1.270 0.030 +ATOM 10 CB ALA A 5 7.568 -5.633 -0.581 0.172 +ATOM 11 CA ALA A 6 7.028 -8.324 -3.803 0.009 +ATOM 12 CB ALA A 6 6.297 -8.090 -3.850 0.040 +ATOM 13 CA ALA A 7 9.153 -6.503 -6.343 0.002 +ATOM 14 CB ALA A 7 9.139 -5.763 -6.432 0.045 +ATOM 15 CA ALA A 8 12.398 -6.852 -4.233 0.004 +ATOM 16 CB ALA A 8 12.641 -6.276 -3.802 0.036 +ATOM 17 CA ALA A 9 12.083 -10.541 -4.435 0.001 +ATOM 18 CB ALA A 9 11.494 -10.866 -4.183 0.056 +ATOM 19 CA ALA A 10 12.139 -10.570 -8.238 0.011 +ATOM 20 CB ALA A 10 11.621 -10.502 -8.785 0.005 +TER +ATOM 21 CA ALA B 1 17.492 -7.628 -8.932 0.040 +ATOM 22 CB ALA B 1 17.933 -7.570 -9.573 0.034 +ATOM 23 CA ALA B 2 15.089 -4.761 -9.700 0.025 +ATOM 24 CB ALA B 2 14.440 -4.846 -9.293 0.087 +ATOM 25 CA ALA B 3 16.279 -1.542 -11.257 0.068 +ATOM 26 CB ALA B 3 16.586 -1.547 -11.861 0.177 +ATOM 27 CA ALA B 4 12.711 -0.338 -11.291 0.023 +ATOM 28 CB ALA B 4 12.624 -0.677 -11.912 0.014 +ATOM 29 CA ALA B 5 11.344 1.271 -8.051 0.005 +ATOM 30 CB ALA B 5 10.794 1.562 -7.609 0.008 +ATOM 31 CA ALA B 6 13.237 -1.240 -5.945 0.016 +ATOM 32 CB ALA B 6 12.978 -1.810 -6.311 0.019 +ATOM 33 CA ALA B 7 16.519 0.584 -6.428 0.008 +ATOM 34 CB ALA B 7 16.792 0.655 -7.053 0.091 +ATOM 35 CA ALA B 8 15.120 3.621 -4.667 0.002 +ATOM 36 CB ALA B 8 14.447 3.739 -4.933 0.050 +ATOM 37 CA ALA B 9 15.005 1.731 -1.325 0.043 +ATOM 38 CB ALA B 9 14.960 1.051 -1.506 0.127 +ATOM 39 CA ALA B 10 18.512 3.036 -0.414 0.000 +ATOM 40 CB ALA B 10 19.125 2.576 -0.503 0.085 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5335.82 ENERGY -3.34066E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.074 0.567 0.381 0.032 +ATOM 3 CA ALA A 2 3.914 -3.772 0.000 0.022 +ATOM 4 CB ALA A 2 3.275 -4.104 0.339 0.046 +ATOM 5 CA ALA A 3 3.878 -3.813 -3.803 0.046 +ATOM 6 CB ALA A 3 3.387 -3.702 -4.315 0.098 +ATOM 7 CA ALA A 4 7.424 -2.439 -3.736 0.007 +ATOM 8 CB ALA A 4 7.449 -1.817 -4.026 0.006 +ATOM 9 CA ALA A 5 8.308 -4.857 -1.029 0.027 +ATOM 10 CB ALA A 5 7.817 -4.963 -0.460 0.037 +ATOM 11 CA ALA A 6 7.264 -7.732 -3.395 0.012 +ATOM 12 CB ALA A 6 6.534 -7.705 -3.499 0.037 +ATOM 13 CA ALA A 7 8.536 -5.892 -6.472 0.013 +ATOM 14 CB ALA A 7 8.082 -5.281 -6.568 0.028 +ATOM 15 CA ALA A 8 11.975 -5.587 -4.942 0.023 +ATOM 16 CB ALA A 8 12.015 -4.934 -4.595 0.055 +ATOM 17 CA ALA A 9 12.069 -9.278 -4.073 0.033 +ATOM 18 CB ALA A 9 11.347 -9.389 -3.861 0.041 +ATOM 19 CA ALA A 10 11.888 -10.364 -7.783 0.017 +ATOM 20 CB ALA A 10 11.257 -10.142 -8.084 0.071 +TER +ATOM 21 CA ALA B 1 19.163 -6.555 -9.710 0.016 +ATOM 22 CB ALA B 1 19.703 -6.440 -10.166 0.152 +ATOM 23 CA ALA B 2 16.436 -3.839 -9.612 0.006 +ATOM 24 CB ALA B 2 16.332 -3.367 -9.064 0.039 +ATOM 25 CA ALA B 3 16.046 -0.415 -11.257 0.005 +ATOM 26 CB ALA B 3 16.512 -0.094 -11.649 0.114 +ATOM 27 CA ALA B 4 12.320 -0.253 -10.981 0.021 +ATOM 28 CB ALA B 4 12.284 -0.868 -10.708 0.056 +ATOM 29 CA ALA B 5 11.833 1.801 -7.845 0.008 +ATOM 30 CB ALA B 5 11.279 2.100 -8.224 0.053 +ATOM 31 CA ALA B 6 13.627 -0.848 -5.721 0.021 +ATOM 32 CB ALA B 6 13.372 -1.412 -6.021 0.046 +ATOM 33 CA ALA B 7 16.865 1.001 -6.395 0.000 +ATOM 34 CB ALA B 7 17.264 0.635 -6.858 0.053 +ATOM 35 CA ALA B 8 15.097 4.304 -6.236 0.024 +ATOM 36 CB ALA B 8 14.361 4.373 -6.403 0.018 +ATOM 37 CA ALA B 9 15.411 4.110 -2.502 0.085 +ATOM 38 CB ALA B 9 15.577 3.480 -2.107 0.089 +ATOM 39 CA ALA B 10 19.103 5.062 -2.536 0.000 +ATOM 40 CB ALA B 10 19.784 4.701 -2.612 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5344.37 ENERGY -3.70598E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.189 0.332 0.515 0.173 +ATOM 3 CA ALA A 2 3.598 -3.790 0.000 0.001 +ATOM 4 CB ALA A 2 3.123 -4.146 0.476 0.025 +ATOM 5 CA ALA A 3 3.541 -3.770 -3.771 0.017 +ATOM 6 CB ALA A 3 2.954 -3.541 -4.233 0.017 +ATOM 7 CA ALA A 4 6.580 -1.507 -3.894 0.035 +ATOM 8 CB ALA A 4 6.408 -1.071 -3.324 0.041 +ATOM 9 CA ALA A 5 8.548 -4.026 -1.817 0.007 +ATOM 10 CB ALA A 5 8.775 -3.894 -1.162 0.060 +ATOM 11 CA ALA A 6 6.728 -6.915 -3.548 0.030 +ATOM 12 CB ALA A 6 6.023 -6.964 -3.597 0.011 +ATOM 13 CA ALA A 7 7.782 -5.577 -6.933 0.072 +ATOM 14 CB ALA A 7 7.673 -5.058 -7.425 0.071 +ATOM 15 CA ALA A 8 11.231 -4.869 -5.538 0.024 +ATOM 16 CB ALA A 8 11.749 -4.959 -5.100 0.005 +ATOM 17 CA ALA A 9 11.193 -8.353 -4.034 0.047 +ATOM 18 CB ALA A 9 10.514 -8.401 -3.735 0.014 +ATOM 19 CA ALA A 10 11.406 -9.911 -7.543 0.021 +ATOM 20 CB ALA A 10 11.064 -9.381 -7.932 0.066 +TER +ATOM 21 CA ALA B 1 19.710 -4.971 -9.939 0.003 +ATOM 22 CB ALA B 1 20.428 -4.895 -10.277 0.058 +ATOM 23 CA ALA B 2 16.322 -3.169 -10.213 0.003 +ATOM 24 CB ALA B 2 15.949 -2.706 -9.794 0.064 +ATOM 25 CA ALA B 3 15.794 0.390 -11.383 0.040 +ATOM 26 CB ALA B 3 16.151 0.759 -11.951 0.013 +ATOM 27 CA ALA B 4 12.139 0.029 -10.457 0.022 +ATOM 28 CB ALA B 4 11.541 -0.438 -10.449 0.061 +ATOM 29 CA ALA B 5 11.513 2.436 -7.550 0.018 +ATOM 30 CB ALA B 5 10.847 2.814 -7.515 0.122 +ATOM 31 CA ALA B 6 13.841 0.593 -5.149 0.016 +ATOM 32 CB ALA B 6 14.167 -0.019 -5.268 0.203 +ATOM 33 CA ALA B 7 16.903 1.902 -6.999 0.042 +ATOM 34 CB ALA B 7 17.173 1.339 -7.497 0.040 +ATOM 35 CA ALA B 8 15.118 5.238 -7.502 0.011 +ATOM 36 CB ALA B 8 14.723 5.223 -8.096 0.069 +ATOM 37 CA ALA B 9 15.168 5.989 -3.765 0.032 +ATOM 38 CB ALA B 9 14.958 5.498 -3.319 0.043 +ATOM 39 CA ALA B 10 18.917 6.281 -3.925 0.000 +ATOM 40 CB ALA B 10 19.419 5.790 -3.712 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5354.37 ENERGY -2.78230E+01 +HELIX 1 H1 ALA 16 D 22 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.359 0.076 0.426 0.043 +ATOM 3 CA ALA A 2 3.831 -3.845 0.000 0.011 +ATOM 4 CB ALA A 2 3.427 -4.357 0.389 0.029 +ATOM 5 CA ALA A 3 2.530 -3.986 -3.544 0.022 +ATOM 6 CB ALA A 3 2.031 -3.403 -3.564 0.017 +ATOM 7 CA ALA A 4 5.898 -3.159 -5.034 0.010 +ATOM 8 CB ALA A 4 5.907 -2.461 -5.231 0.009 +ATOM 9 CA ALA A 5 7.657 -4.700 -2.135 0.014 +ATOM 10 CB ALA A 5 7.765 -4.398 -1.454 0.031 +ATOM 11 CA ALA A 6 6.843 -8.103 -3.497 0.018 +ATOM 12 CB ALA A 6 6.122 -8.359 -3.406 0.031 +ATOM 13 CA ALA A 7 8.026 -6.966 -6.945 0.000 +ATOM 14 CB ALA A 7 7.788 -6.264 -6.943 0.021 +ATOM 15 CA ALA A 8 11.546 -6.453 -5.543 0.014 +ATOM 16 CB ALA A 8 12.251 -6.162 -5.510 0.075 +ATOM 17 CA ALA A 9 11.094 -9.401 -3.142 0.062 +ATOM 18 CB ALA A 9 10.402 -9.450 -2.812 0.033 +ATOM 19 CA ALA A 10 12.273 -11.714 -5.860 0.015 +ATOM 20 CB ALA A 10 12.241 -11.833 -6.632 0.010 +TER +ATOM 21 CA ALA B 1 18.834 -7.686 -9.137 0.003 +ATOM 22 CB ALA B 1 18.934 -8.029 -9.789 0.136 +ATOM 23 CA ALA B 2 16.167 -5.103 -9.853 0.061 +ATOM 24 CB ALA B 2 16.177 -4.488 -9.470 0.081 +ATOM 25 CA ALA B 3 15.390 -2.501 -12.509 0.035 +ATOM 26 CB ALA B 3 15.263 -3.200 -12.906 0.044 +ATOM 27 CA ALA B 4 12.084 -1.726 -10.769 0.007 +ATOM 28 CB ALA B 4 11.948 -2.382 -10.567 0.061 +ATOM 29 CA ALA B 5 11.928 1.717 -9.116 0.005 +ATOM 30 CB ALA B 5 11.376 1.656 -8.593 0.072 +ATOM 31 CA ALA B 6 14.284 0.470 -6.486 0.012 +ATOM 32 CB ALA B 6 14.253 -0.213 -6.244 0.103 +ATOM 33 CA ALA B 7 17.275 0.739 -8.804 0.044 +ATOM 34 CB ALA B 7 17.371 0.078 -9.109 0.060 +ATOM 35 CA ALA B 8 15.435 3.481 -10.657 0.026 +ATOM 36 CB ALA B 8 15.040 3.491 -11.284 0.012 +ATOM 37 CA ALA B 9 14.986 5.683 -7.545 0.010 +ATOM 38 CB ALA B 9 14.236 5.287 -7.500 0.097 +ATOM 39 CA ALA B 10 18.703 5.290 -6.951 0.000 +ATOM 40 CB ALA B 10 19.083 4.712 -6.641 0.079 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5364.37 ENERGY -3.20953E+01 +HELIX 1 H1 ALA 1 ALA 7 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.076 0.481 0.535 0.021 +ATOM 3 CA ALA A 2 4.095 -3.757 0.000 0.017 +ATOM 4 CB ALA A 2 4.102 -4.408 0.333 0.003 +ATOM 5 CA ALA A 3 2.587 -3.611 -3.498 0.002 +ATOM 6 CB ALA A 3 1.946 -3.284 -3.536 0.008 +ATOM 7 CA ALA A 4 5.725 -1.977 -4.693 0.020 +ATOM 8 CB ALA A 4 5.915 -1.297 -4.532 0.050 +ATOM 9 CA ALA A 5 7.802 -4.562 -2.874 0.000 +ATOM 10 CB ALA A 5 7.663 -4.903 -2.203 0.048 +ATOM 11 CA ALA A 6 6.166 -7.326 -4.908 0.020 +ATOM 12 CB ALA A 6 5.441 -7.241 -4.892 0.023 +ATOM 13 CA ALA A 7 8.041 -6.052 -7.887 0.001 +ATOM 14 CB ALA A 7 8.037 -5.351 -7.974 0.171 +ATOM 15 CA ALA A 8 10.906 -4.979 -5.563 0.034 +ATOM 16 CB ALA A 8 10.999 -4.433 -5.070 0.182 +ATOM 17 CA ALA A 9 11.488 -8.725 -4.887 0.037 +ATOM 18 CB ALA A 9 10.912 -9.038 -4.474 0.031 +ATOM 19 CA ALA A 10 13.402 -9.187 -8.150 0.021 +ATOM 20 CB ALA A 10 13.396 -8.569 -8.523 0.065 +TER +ATOM 21 CA ALA B 1 17.408 -5.669 -10.502 0.050 +ATOM 22 CB ALA B 1 17.017 -6.183 -10.885 0.009 +ATOM 23 CA ALA B 2 15.139 -3.080 -9.022 0.023 +ATOM 24 CB ALA B 2 14.879 -2.694 -8.436 0.024 +ATOM 25 CA ALA B 3 14.739 -0.456 -11.666 0.049 +ATOM 26 CB ALA B 3 14.900 -0.519 -12.426 0.020 +ATOM 27 CA ALA B 4 11.285 0.434 -10.427 0.002 +ATOM 28 CB ALA B 4 11.381 -0.072 -9.901 0.101 +ATOM 29 CA ALA B 5 11.123 3.827 -8.698 0.017 +ATOM 30 CB ALA B 5 10.691 4.162 -8.260 0.032 +ATOM 31 CA ALA B 6 13.716 2.717 -6.098 0.037 +ATOM 32 CB ALA B 6 13.561 2.003 -6.281 0.057 +ATOM 33 CA ALA B 7 16.399 2.769 -8.818 0.030 +ATOM 34 CB ALA B 7 16.575 2.487 -9.502 0.017 +ATOM 35 CA ALA B 8 15.640 6.369 -9.639 0.033 +ATOM 36 CB ALA B 8 15.122 6.658 -10.103 0.025 +ATOM 37 CA ALA B 9 15.904 7.797 -6.094 0.014 +ATOM 38 CB ALA B 9 15.417 7.261 -5.998 0.076 +ATOM 39 CA ALA B 10 19.682 7.610 -6.134 0.000 +ATOM 40 CB ALA B 10 20.086 6.997 -5.969 0.130 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5371.24 ENERGY -2.98973E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.441 -0.030 0.408 0.050 +ATOM 3 CA ALA A 2 3.739 -3.755 0.000 0.007 +ATOM 4 CB ALA A 2 3.244 -4.108 0.381 0.020 +ATOM 5 CA ALA A 3 2.878 -3.956 -3.779 0.011 +ATOM 6 CB ALA A 3 2.338 -3.789 -4.220 0.004 +ATOM 7 CA ALA A 4 6.261 -2.386 -4.583 0.008 +ATOM 8 CB ALA A 4 6.525 -1.776 -4.715 0.008 +ATOM 9 CA ALA A 5 8.017 -4.982 -2.448 0.043 +ATOM 10 CB ALA A 5 7.822 -4.813 -1.737 0.014 +ATOM 11 CA ALA A 6 6.399 -7.496 -4.774 0.025 +ATOM 12 CB ALA A 6 5.809 -7.760 -5.021 0.016 +ATOM 13 CA ALA A 7 8.010 -5.733 -7.720 0.008 +ATOM 14 CB ALA A 7 7.887 -5.086 -7.897 0.077 +ATOM 15 CA ALA A 8 11.207 -5.072 -5.787 0.004 +ATOM 16 CB ALA A 8 11.341 -4.292 -5.774 0.086 +ATOM 17 CA ALA A 9 11.672 -8.795 -5.464 0.017 +ATOM 18 CB ALA A 9 11.284 -9.323 -5.835 0.031 +ATOM 19 CA ALA A 10 14.557 -8.546 -7.891 0.014 +ATOM 20 CB ALA A 10 14.085 -8.031 -8.139 0.031 +TER +ATOM 21 CA ALA B 1 17.103 -5.717 -10.006 0.022 +ATOM 22 CB ALA B 1 16.743 -5.887 -10.673 0.017 +ATOM 23 CA ALA B 2 14.793 -2.944 -8.738 0.031 +ATOM 24 CB ALA B 2 14.957 -2.568 -8.105 0.052 +ATOM 25 CA ALA B 3 13.798 -0.630 -11.591 0.112 +ATOM 26 CB ALA B 3 13.480 -0.870 -12.220 0.067 +ATOM 27 CA ALA B 4 10.418 0.318 -10.075 0.042 +ATOM 28 CB ALA B 4 10.063 -0.075 -9.637 0.055 +ATOM 29 CA ALA B 5 11.343 3.968 -9.686 0.009 +ATOM 30 CB ALA B 5 10.831 4.523 -9.654 0.062 +ATOM 31 CA ALA B 6 13.685 3.028 -6.889 0.006 +ATOM 32 CB ALA B 6 13.451 2.456 -6.415 0.080 +ATOM 33 CA ALA B 7 16.441 3.025 -9.449 0.073 +ATOM 34 CB ALA B 7 16.661 2.467 -9.949 0.041 +ATOM 35 CA ALA B 8 15.667 6.707 -9.938 0.024 +ATOM 36 CB ALA B 8 15.002 6.856 -10.300 0.047 +ATOM 37 CA ALA B 9 16.564 7.512 -6.295 0.032 +ATOM 38 CB ALA B 9 16.906 7.180 -5.686 0.116 +ATOM 39 CA ALA B 10 20.165 7.812 -7.386 0.000 +ATOM 40 CB ALA B 10 20.464 7.463 -6.837 0.005 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5381.24 ENERGY -2.58819E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.242 0.045 0.637 0.023 +ATOM 3 CA ALA A 2 3.980 -3.778 0.000 0.006 +ATOM 4 CB ALA A 2 3.441 -4.220 0.258 0.048 +ATOM 5 CA ALA A 3 3.885 -3.872 -3.846 0.003 +ATOM 6 CB ALA A 3 3.280 -3.577 -3.906 0.051 +ATOM 7 CA ALA A 4 7.245 -2.090 -3.822 0.003 +ATOM 8 CB ALA A 4 7.142 -1.468 -3.429 0.008 +ATOM 9 CA ALA A 5 8.625 -4.513 -1.230 0.012 +ATOM 10 CB ALA A 5 8.339 -4.306 -0.610 0.100 +ATOM 11 CA ALA A 6 7.388 -7.434 -3.353 0.012 +ATOM 12 CB ALA A 6 6.613 -7.549 -3.444 0.029 +ATOM 13 CA ALA A 7 8.530 -5.555 -6.495 0.027 +ATOM 14 CB ALA A 7 8.044 -5.006 -6.705 0.048 +ATOM 15 CA ALA A 8 11.917 -4.966 -4.971 0.019 +ATOM 16 CB ALA A 8 12.677 -4.975 -4.710 0.036 +ATOM 17 CA ALA A 9 12.205 -8.724 -4.821 0.013 +ATOM 18 CB ALA A 9 11.492 -8.601 -4.624 0.007 +ATOM 19 CA ALA A 10 15.387 -9.292 -6.775 0.012 +ATOM 20 CB ALA A 10 15.359 -8.903 -7.411 0.007 +TER +ATOM 21 CA ALA B 1 18.245 -4.054 -7.771 0.016 +ATOM 22 CB ALA B 1 18.685 -4.135 -8.405 0.095 +ATOM 23 CA ALA B 2 14.731 -3.074 -8.730 0.004 +ATOM 24 CB ALA B 2 14.511 -2.756 -8.079 0.048 +ATOM 25 CA ALA B 3 12.791 -1.127 -11.346 0.007 +ATOM 26 CB ALA B 3 12.343 -1.375 -11.841 0.033 +ATOM 27 CA ALA B 4 9.747 0.685 -9.972 0.039 +ATOM 28 CB ALA B 4 9.508 0.443 -9.248 0.117 +ATOM 29 CA ALA B 5 11.556 4.022 -9.485 0.046 +ATOM 30 CB ALA B 5 11.522 4.647 -9.165 0.068 +ATOM 31 CA ALA B 6 14.018 2.589 -6.976 0.008 +ATOM 32 CB ALA B 6 14.176 2.085 -6.432 0.126 +ATOM 33 CA ALA B 7 16.793 2.534 -9.682 0.026 +ATOM 34 CB ALA B 7 16.769 2.097 -10.238 0.010 +ATOM 35 CA ALA B 8 15.850 5.933 -11.016 0.060 +ATOM 36 CB ALA B 8 15.292 6.142 -10.561 0.071 +ATOM 37 CA ALA B 9 17.587 7.489 -8.022 0.022 +ATOM 38 CB ALA B 9 17.809 7.341 -7.306 0.126 +ATOM 39 CA ALA B 10 21.372 7.425 -8.345 0.000 +ATOM 40 CB ALA B 10 21.911 7.664 -7.878 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5391.24 ENERGY -2.41486E+01 +HELIX 1 H1 ALA 1 ALA 8 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.467 0.029 0.340 0.062 +ATOM 3 CA ALA A 2 3.803 -3.793 0.000 0.026 +ATOM 4 CB ALA A 2 3.259 -4.166 0.205 0.025 +ATOM 5 CA ALA A 3 4.099 -3.911 -3.776 0.004 +ATOM 6 CB ALA A 3 3.847 -3.630 -4.406 0.055 +ATOM 7 CA ALA A 4 7.312 -2.029 -3.485 0.027 +ATOM 8 CB ALA A 4 7.677 -1.395 -3.262 0.023 +ATOM 9 CA ALA A 5 8.338 -4.431 -0.714 0.007 +ATOM 10 CB ALA A 5 8.167 -4.186 -0.021 0.030 +ATOM 11 CA ALA A 6 7.601 -7.493 -2.866 0.039 +ATOM 12 CB ALA A 6 6.874 -7.409 -2.782 0.004 +ATOM 13 CA ALA A 7 9.614 -6.189 -5.798 0.009 +ATOM 14 CB ALA A 7 9.664 -5.781 -6.378 0.039 +ATOM 15 CA ALA A 8 12.775 -5.751 -3.784 0.005 +ATOM 16 CB ALA A 8 13.257 -5.532 -3.264 0.062 +ATOM 17 CA ALA A 9 12.892 -9.496 -3.066 0.038 +ATOM 18 CB ALA A 9 12.228 -9.876 -3.101 0.003 +ATOM 19 CA ALA A 10 15.247 -10.117 -5.936 0.008 +ATOM 20 CB ALA A 10 15.309 -9.751 -6.637 0.010 +TER +ATOM 21 CA ALA B 1 17.935 -4.029 -7.797 0.020 +ATOM 22 CB ALA B 1 18.329 -4.203 -8.392 0.068 +ATOM 23 CA ALA B 2 14.215 -3.786 -8.241 0.046 +ATOM 24 CB ALA B 2 13.773 -3.365 -7.812 0.020 +ATOM 25 CA ALA B 3 13.040 -2.337 -11.546 0.023 +ATOM 26 CB ALA B 3 13.173 -2.547 -12.269 0.153 +ATOM 27 CA ALA B 4 10.311 0.023 -10.214 0.005 +ATOM 28 CB ALA B 4 10.002 -0.659 -10.029 0.019 +ATOM 29 CA ALA B 5 11.920 3.453 -10.269 0.086 +ATOM 30 CB ALA B 5 12.011 3.945 -9.709 0.075 +ATOM 31 CA ALA B 6 14.578 2.222 -7.910 0.029 +ATOM 32 CB ALA B 6 14.657 1.528 -7.544 0.005 +ATOM 33 CA ALA B 7 16.474 0.608 -10.754 0.013 +ATOM 34 CB ALA B 7 16.702 0.011 -11.045 0.037 +ATOM 35 CA ALA B 8 15.896 3.734 -12.807 0.026 +ATOM 36 CB ALA B 8 15.647 4.434 -12.686 0.005 +ATOM 37 CA ALA B 9 17.613 5.330 -9.852 0.023 +ATOM 38 CB ALA B 9 17.932 5.149 -9.140 0.046 +ATOM 39 CA ALA B 10 20.915 5.283 -11.752 0.000 +ATOM 40 CB ALA B 10 21.080 6.032 -11.559 0.010 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5397.53 ENERGY -3.18795E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.170 0.174 0.587 0.146 +ATOM 3 CA ALA A 2 3.697 -3.839 0.000 0.007 +ATOM 4 CB ALA A 2 3.609 -4.372 0.480 0.021 +ATOM 5 CA ALA A 3 3.982 -3.740 -3.830 0.045 +ATOM 6 CB ALA A 3 3.333 -3.663 -4.176 0.008 +ATOM 7 CA ALA A 4 7.390 -2.143 -3.539 0.009 +ATOM 8 CB ALA A 4 7.443 -1.423 -3.714 0.042 +ATOM 9 CA ALA A 5 8.483 -4.783 -0.983 0.018 +ATOM 10 CB ALA A 5 8.171 -4.941 -0.289 0.014 +ATOM 11 CA ALA A 6 7.310 -7.573 -3.161 0.009 +ATOM 12 CB ALA A 6 6.629 -7.701 -3.378 0.045 +ATOM 13 CA ALA A 7 9.191 -6.008 -6.053 0.003 +ATOM 14 CB ALA A 7 9.037 -5.265 -6.099 0.051 +ATOM 15 CA ALA A 8 12.368 -5.791 -4.026 0.006 +ATOM 16 CB ALA A 8 11.976 -5.798 -3.412 0.062 +ATOM 17 CA ALA A 9 12.481 -9.606 -3.586 0.010 +ATOM 18 CB ALA A 9 11.947 -10.133 -3.671 0.008 +ATOM 19 CA ALA A 10 14.875 -9.755 -6.516 0.014 +ATOM 20 CB ALA A 10 14.916 -9.473 -7.184 0.021 +TER +ATOM 21 CA ALA B 1 17.413 -4.051 -6.592 0.003 +ATOM 22 CB ALA B 1 17.626 -3.636 -7.176 0.035 +ATOM 23 CA ALA B 2 14.074 -3.179 -8.222 0.009 +ATOM 24 CB ALA B 2 13.377 -2.901 -8.274 0.080 +ATOM 25 CA ALA B 3 13.056 -1.947 -11.677 0.037 +ATOM 26 CB ALA B 3 12.927 -1.981 -12.476 0.066 +ATOM 27 CA ALA B 4 9.964 -0.171 -10.298 0.043 +ATOM 28 CB ALA B 4 9.627 -0.342 -9.671 0.031 +ATOM 29 CA ALA B 5 11.869 3.064 -10.000 0.021 +ATOM 30 CB ALA B 5 11.319 3.543 -9.820 0.044 +ATOM 31 CA ALA B 6 14.629 1.556 -7.758 0.028 +ATOM 32 CB ALA B 6 14.296 1.068 -7.386 0.047 +ATOM 33 CA ALA B 7 16.887 1.003 -10.754 0.012 +ATOM 34 CB ALA B 7 16.968 0.462 -11.238 0.067 +ATOM 35 CA ALA B 8 15.365 4.168 -12.280 0.009 +ATOM 36 CB ALA B 8 14.627 3.959 -12.314 0.070 +ATOM 37 CA ALA B 9 16.466 6.423 -9.371 0.026 +ATOM 38 CB ALA B 9 16.516 6.577 -8.709 0.125 +ATOM 39 CA ALA B 10 19.986 5.897 -10.693 0.000 +ATOM 40 CB ALA B 10 20.722 5.789 -10.661 0.190 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5406.75 ENERGY -2.13919E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.167 0.322 0.612 0.061 +ATOM 3 CA ALA A 2 3.868 -3.838 0.000 0.013 +ATOM 4 CB ALA A 2 3.569 -4.332 0.492 0.020 +ATOM 5 CA ALA A 3 4.316 -3.924 -3.757 0.033 +ATOM 6 CB ALA A 3 3.681 -3.664 -3.972 0.035 +ATOM 7 CA ALA A 4 7.905 -2.698 -3.466 0.004 +ATOM 8 CB ALA A 4 8.098 -2.009 -3.315 0.037 +ATOM 9 CA ALA A 5 8.510 -5.661 -1.131 0.018 +ATOM 10 CB ALA A 5 8.545 -5.486 -0.428 0.005 +ATOM 11 CA ALA A 6 7.212 -8.132 -3.662 0.010 +ATOM 12 CB ALA A 6 6.522 -8.109 -3.461 0.005 +ATOM 13 CA ALA A 7 9.258 -6.478 -6.457 0.016 +ATOM 14 CB ALA A 7 9.463 -5.793 -6.722 0.039 +ATOM 15 CA ALA A 8 12.111 -6.105 -3.979 0.037 +ATOM 16 CB ALA A 8 11.686 -5.559 -3.613 0.041 +ATOM 17 CA ALA A 9 12.034 -9.856 -3.353 0.006 +ATOM 18 CB ALA A 9 11.512 -10.097 -3.790 0.028 +ATOM 19 CA ALA A 10 14.363 -9.963 -6.335 0.002 +ATOM 20 CB ALA A 10 14.243 -9.289 -6.753 0.048 +TER +ATOM 21 CA ALA B 1 17.128 -4.463 -6.044 0.009 +ATOM 22 CB ALA B 1 17.699 -4.088 -6.283 0.040 +ATOM 23 CA ALA B 2 14.628 -4.698 -8.843 0.004 +ATOM 24 CB ALA B 2 13.846 -4.666 -8.817 0.040 +ATOM 25 CA ALA B 3 13.644 -2.670 -11.904 0.014 +ATOM 26 CB ALA B 3 13.601 -3.317 -12.154 0.062 +ATOM 27 CA ALA B 4 10.404 -1.578 -10.025 0.014 +ATOM 28 CB ALA B 4 10.157 -1.752 -9.352 0.042 +ATOM 29 CA ALA B 5 11.179 2.066 -10.342 0.032 +ATOM 30 CB ALA B 5 10.888 2.656 -10.086 0.062 +ATOM 31 CA ALA B 6 13.970 1.508 -7.855 0.007 +ATOM 32 CB ALA B 6 13.887 1.274 -7.144 0.114 +ATOM 33 CA ALA B 7 16.149 0.507 -10.815 0.009 +ATOM 34 CB ALA B 7 16.291 0.186 -11.466 0.020 +ATOM 35 CA ALA B 8 14.839 3.432 -12.908 0.038 +ATOM 36 CB ALA B 8 14.133 3.562 -13.186 0.158 +ATOM 37 CA ALA B 9 16.159 5.948 -10.263 0.005 +ATOM 38 CB ALA B 9 15.789 6.502 -9.838 0.093 +ATOM 39 CA ALA B 10 19.688 5.467 -8.993 0.000 +ATOM 40 CB ALA B 10 20.197 5.295 -8.539 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5416.00 ENERGY -2.01781E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.250 0.353 0.470 0.033 +ATOM 3 CA ALA A 2 3.861 -3.786 0.000 0.024 +ATOM 4 CB ALA A 2 3.444 -4.109 0.466 0.044 +ATOM 5 CA ALA A 3 4.067 -3.603 -3.819 0.025 +ATOM 6 CB ALA A 3 3.719 -3.324 -4.432 0.003 +ATOM 7 CA ALA A 4 7.664 -2.508 -3.158 0.057 +ATOM 8 CB ALA A 4 7.956 -1.915 -2.847 0.006 +ATOM 9 CA ALA A 5 7.992 -5.319 -0.600 0.028 +ATOM 10 CB ALA A 5 7.715 -5.256 0.107 0.148 +ATOM 11 CA ALA A 6 7.203 -7.839 -3.296 0.007 +ATOM 12 CB ALA A 6 6.475 -8.030 -3.371 0.003 +ATOM 13 CA ALA A 7 9.405 -6.107 -5.887 0.042 +ATOM 14 CB ALA A 7 9.051 -6.283 -6.555 0.027 +ATOM 15 CA ALA A 8 12.430 -5.927 -3.442 0.036 +ATOM 16 CB ALA A 8 12.497 -5.507 -2.806 0.020 +ATOM 17 CA ALA A 9 11.594 -9.578 -2.582 0.002 +ATOM 18 CB ALA A 9 10.910 -9.835 -2.607 0.156 +ATOM 19 CA ALA A 10 13.453 -10.856 -5.701 0.002 +ATOM 20 CB ALA A 10 13.909 -11.025 -6.195 0.061 +TER +ATOM 21 CA ALA B 1 17.124 -5.535 -5.872 0.007 +ATOM 22 CB ALA B 1 17.590 -5.058 -6.209 0.048 +ATOM 23 CA ALA B 2 14.851 -6.187 -8.881 0.018 +ATOM 24 CB ALA B 2 14.169 -6.542 -8.960 0.070 +ATOM 25 CA ALA B 3 13.327 -4.292 -11.771 0.024 +ATOM 26 CB ALA B 3 13.347 -4.566 -12.471 0.026 +ATOM 27 CA ALA B 4 10.098 -2.897 -10.381 0.004 +ATOM 28 CB ALA B 4 9.929 -3.082 -9.629 0.042 +ATOM 29 CA ALA B 5 10.624 0.827 -10.602 0.014 +ATOM 30 CB ALA B 5 10.305 1.499 -10.853 0.052 +ATOM 31 CA ALA B 6 13.334 0.864 -7.932 0.015 +ATOM 32 CB ALA B 6 13.431 0.422 -7.337 0.064 +ATOM 33 CA ALA B 7 15.894 -0.127 -10.644 0.013 +ATOM 34 CB ALA B 7 16.059 -0.843 -10.724 0.027 +ATOM 35 CA ALA B 8 14.886 2.689 -13.106 0.026 +ATOM 36 CB ALA B 8 14.552 2.970 -13.658 0.028 +ATOM 37 CA ALA B 9 14.873 5.181 -10.232 0.041 +ATOM 38 CB ALA B 9 14.417 4.843 -9.711 0.073 +ATOM 39 CA ALA B 10 18.588 4.261 -10.095 0.000 +ATOM 40 CB ALA B 10 19.193 4.687 -9.944 0.002 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5423.99 ENERGY -2.60991E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.092 0.576 0.428 0.016 +ATOM 3 CA ALA A 2 4.159 -3.808 0.000 0.046 +ATOM 4 CB ALA A 2 3.880 -4.513 -0.051 0.009 +ATOM 5 CA ALA A 3 4.517 -3.577 -3.753 0.010 +ATOM 6 CB ALA A 3 3.962 -3.205 -4.128 0.033 +ATOM 7 CA ALA A 4 7.955 -2.229 -3.298 0.009 +ATOM 8 CB ALA A 4 8.216 -1.538 -3.364 0.019 +ATOM 9 CA ALA A 5 8.556 -4.540 -0.358 0.011 +ATOM 10 CB ALA A 5 8.313 -4.328 0.230 0.024 +ATOM 11 CA ALA A 6 7.634 -7.402 -2.702 0.048 +ATOM 12 CB ALA A 6 6.987 -7.186 -2.923 0.052 +ATOM 13 CA ALA A 7 9.991 -5.805 -5.092 0.046 +ATOM 14 CB ALA A 7 10.188 -5.350 -5.591 0.047 +ATOM 15 CA ALA A 8 12.765 -6.237 -2.604 0.005 +ATOM 16 CB ALA A 8 12.833 -6.060 -1.875 0.037 +ATOM 17 CA ALA A 9 11.709 -9.725 -1.295 0.039 +ATOM 18 CB ALA A 9 11.107 -9.887 -1.016 0.017 +ATOM 19 CA ALA A 10 12.772 -11.367 -4.525 0.015 +ATOM 20 CB ALA A 10 12.664 -11.177 -5.278 0.011 +TER +ATOM 21 CA ALA B 1 17.922 -6.100 -6.321 0.014 +ATOM 22 CB ALA B 1 18.391 -5.858 -6.918 0.087 +ATOM 23 CA ALA B 2 15.028 -7.484 -8.362 0.003 +ATOM 24 CB ALA B 2 14.562 -7.836 -7.962 0.010 +ATOM 25 CA ALA B 3 13.640 -5.688 -11.379 0.010 +ATOM 26 CB ALA B 3 13.522 -5.540 -12.103 0.015 +ATOM 27 CA ALA B 4 10.473 -3.741 -10.871 0.010 +ATOM 28 CB ALA B 4 10.289 -4.155 -10.240 0.087 +ATOM 29 CA ALA B 5 10.684 0.029 -10.865 0.011 +ATOM 30 CB ALA B 5 10.199 0.530 -11.143 0.020 +ATOM 31 CA ALA B 6 13.144 -0.047 -7.951 0.012 +ATOM 32 CB ALA B 6 13.181 -0.671 -7.501 0.038 +ATOM 33 CA ALA B 7 15.816 -1.394 -10.318 0.044 +ATOM 34 CB ALA B 7 16.156 -2.023 -10.491 0.031 +ATOM 35 CA ALA B 8 15.038 1.380 -12.843 0.076 +ATOM 36 CB ALA B 8 14.558 1.250 -13.325 0.025 +ATOM 37 CA ALA B 9 14.872 3.913 -9.997 0.065 +ATOM 38 CB ALA B 9 14.382 4.013 -9.476 0.041 +ATOM 39 CA ALA B 10 18.423 5.174 -10.531 0.000 +ATOM 40 CB ALA B 10 18.978 5.077 -11.078 0.076 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5433.99 ENERGY -2.88946E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.587 -0.087 0.060 0.033 +ATOM 3 CA ALA A 2 3.584 -3.785 0.000 0.009 +ATOM 4 CB ALA A 2 3.040 -4.297 0.031 0.017 +ATOM 5 CA ALA A 3 4.988 -4.101 -3.473 0.024 +ATOM 6 CB ALA A 3 4.633 -3.647 -3.958 0.035 +ATOM 7 CA ALA A 4 8.171 -2.346 -2.450 0.011 +ATOM 8 CB ALA A 4 8.384 -1.598 -2.418 0.009 +ATOM 9 CA ALA A 5 8.252 -4.319 0.756 0.024 +ATOM 10 CB ALA A 5 8.163 -4.003 1.447 0.027 +ATOM 11 CA ALA A 6 7.545 -7.487 -1.288 0.004 +ATOM 12 CB ALA A 6 6.905 -7.419 -1.669 0.026 +ATOM 13 CA ALA A 7 10.325 -7.011 -3.692 0.014 +ATOM 14 CB ALA A 7 10.960 -6.942 -4.067 0.008 +ATOM 15 CA ALA A 8 12.778 -6.459 -0.827 0.010 +ATOM 16 CB ALA A 8 12.359 -6.131 -0.374 0.059 +ATOM 17 CA ALA A 9 11.363 -9.593 0.757 0.038 +ATOM 18 CB ALA A 9 10.834 -9.360 1.189 0.099 +ATOM 19 CA ALA A 10 12.351 -11.639 -2.257 0.013 +ATOM 20 CB ALA A 10 11.611 -11.689 -2.404 0.042 +TER +ATOM 21 CA ALA B 1 18.306 -8.801 -5.862 0.023 +ATOM 22 CB ALA B 1 18.752 -9.345 -5.991 0.085 +ATOM 23 CA ALA B 2 14.839 -8.142 -7.166 0.037 +ATOM 24 CB ALA B 2 14.403 -7.587 -7.090 0.119 +ATOM 25 CA ALA B 3 13.796 -8.046 -10.838 0.010 +ATOM 26 CB ALA B 3 13.574 -8.592 -11.205 0.012 +ATOM 27 CA ALA B 4 10.368 -6.649 -9.851 0.017 +ATOM 28 CB ALA B 4 10.091 -6.625 -9.228 0.112 +ATOM 29 CA ALA B 5 9.927 -2.949 -10.375 0.008 +ATOM 30 CB ALA B 5 9.479 -2.638 -10.868 0.116 +ATOM 31 CA ALA B 6 11.975 -2.460 -7.188 0.015 +ATOM 32 CB ALA B 6 11.841 -2.920 -6.643 0.099 +ATOM 33 CA ALA B 7 15.250 -3.435 -8.906 0.049 +ATOM 34 CB ALA B 7 15.487 -4.114 -8.928 0.017 +ATOM 35 CA ALA B 8 14.452 -1.465 -12.078 0.006 +ATOM 36 CB ALA B 8 13.866 -1.544 -12.456 0.025 +ATOM 37 CA ALA B 9 14.503 1.752 -10.147 0.068 +ATOM 38 CB ALA B 9 14.071 1.568 -9.562 0.023 +ATOM 39 CA ALA B 10 18.094 2.715 -10.865 0.000 +ATOM 40 CB ALA B 10 18.537 2.959 -11.447 0.074 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5441.73 ENERGY -4.36929E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.044 +ATOM 2 CB ALA A 1 4.195 0.484 0.431 0.050 +ATOM 3 CA ALA A 2 4.063 -3.767 0.000 0.010 +ATOM 4 CB ALA A 2 3.448 -4.198 -0.041 0.046 +ATOM 5 CA ALA A 3 5.663 -3.658 -3.491 0.020 +ATOM 6 CB ALA A 3 5.733 -3.436 -4.196 0.051 +ATOM 7 CA ALA A 4 9.048 -2.713 -1.987 0.009 +ATOM 8 CB ALA A 4 9.498 -2.096 -2.009 0.041 +ATOM 9 CA ALA A 5 8.403 -5.239 0.757 0.039 +ATOM 10 CB ALA A 5 7.830 -5.063 1.297 0.005 +ATOM 11 CA ALA A 6 7.878 -7.882 -1.879 0.010 +ATOM 12 CB ALA A 6 7.168 -7.819 -2.171 0.027 +ATOM 13 CA ALA A 7 10.710 -6.516 -3.959 0.021 +ATOM 14 CB ALA A 7 10.379 -6.033 -4.452 0.197 +ATOM 15 CA ALA A 8 12.910 -6.472 -0.885 0.050 +ATOM 16 CB ALA A 8 12.930 -6.101 -0.228 0.018 +ATOM 17 CA ALA A 9 11.639 -9.991 -0.109 0.046 +ATOM 18 CB ALA A 9 11.186 -10.091 0.515 0.011 +ATOM 19 CA ALA A 10 13.044 -11.146 -3.494 0.041 +ATOM 20 CB ALA A 10 12.810 -10.633 -3.913 0.031 +TER +ATOM 21 CA ALA B 1 18.241 -9.847 -7.558 0.048 +ATOM 22 CB ALA B 1 18.027 -10.432 -7.996 0.209 +ATOM 23 CA ALA B 2 15.403 -7.420 -8.213 0.007 +ATOM 24 CB ALA B 2 15.207 -7.003 -7.595 0.045 +ATOM 25 CA ALA B 3 14.126 -5.774 -11.352 0.035 +ATOM 26 CB ALA B 3 14.294 -5.934 -12.033 0.052 +ATOM 27 CA ALA B 4 10.558 -5.892 -9.974 0.017 +ATOM 28 CB ALA B 4 10.483 -6.246 -9.391 0.079 +ATOM 29 CA ALA B 5 10.106 -2.094 -9.937 0.000 +ATOM 30 CB ALA B 5 9.632 -1.615 -10.232 0.090 +ATOM 31 CA ALA B 6 11.918 -1.903 -6.620 0.005 +ATOM 32 CB ALA B 6 12.075 -2.465 -6.225 0.111 +ATOM 33 CA ALA B 7 15.358 -1.983 -8.230 0.005 +ATOM 34 CB ALA B 7 15.553 -2.688 -8.259 0.042 +ATOM 35 CA ALA B 8 14.360 0.263 -11.083 0.028 +ATOM 36 CB ALA B 8 13.782 0.392 -11.506 0.002 +ATOM 37 CA ALA B 9 14.222 3.263 -8.774 0.089 +ATOM 38 CB ALA B 9 13.907 3.537 -8.155 0.077 +ATOM 39 CA ALA B 10 18.020 3.423 -8.687 0.000 +ATOM 40 CB ALA B 10 17.898 2.742 -9.063 0.144 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5450.08 ENERGY -2.69527E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +HELIX 2 H2 ALA 16 D 22 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.061 0.547 0.511 0.019 +ATOM 3 CA ALA A 2 3.886 -3.798 0.000 0.003 +ATOM 4 CB ALA A 2 3.318 -4.206 -0.125 0.027 +ATOM 5 CA ALA A 3 5.670 -3.873 -3.358 0.023 +ATOM 6 CB ALA A 3 5.652 -3.465 -3.996 0.007 +ATOM 7 CA ALA A 4 8.786 -2.930 -1.487 0.005 +ATOM 8 CB ALA A 4 8.686 -2.344 -1.020 0.003 +ATOM 9 CA ALA A 5 8.264 -6.072 0.604 0.006 +ATOM 10 CB ALA A 5 7.689 -6.099 1.041 0.029 +ATOM 11 CA ALA A 6 7.638 -8.365 -2.471 0.019 +ATOM 12 CB ALA A 6 6.992 -8.319 -2.991 0.217 +ATOM 13 CA ALA A 7 10.576 -6.781 -4.291 0.012 +ATOM 14 CB ALA A 7 10.503 -6.275 -4.902 0.067 +ATOM 15 CA ALA A 8 12.579 -7.199 -1.024 0.027 +ATOM 16 CB ALA A 8 12.288 -6.745 -0.465 0.071 +ATOM 17 CA ALA A 9 11.729 -10.917 -1.070 0.018 +ATOM 18 CB ALA A 9 11.004 -10.940 -1.170 0.042 +ATOM 19 CA ALA A 10 14.008 -11.480 -4.042 0.012 +ATOM 20 CB ALA A 10 14.509 -11.253 -4.478 0.052 +TER +ATOM 21 CA ALA B 1 17.881 -9.514 -9.291 0.025 +ATOM 22 CB ALA B 1 17.900 -10.305 -9.376 0.050 +ATOM 23 CA ALA B 2 14.322 -8.119 -8.783 0.090 +ATOM 24 CB ALA B 2 14.391 -7.636 -8.225 0.010 +ATOM 25 CA ALA B 3 14.223 -4.806 -10.594 0.033 +ATOM 26 CB ALA B 3 14.412 -4.739 -11.313 0.091 +ATOM 27 CA ALA B 4 10.515 -4.630 -9.945 0.008 +ATOM 28 CB ALA B 4 10.251 -5.178 -9.594 0.032 +ATOM 29 CA ALA B 5 9.811 -0.960 -9.335 0.053 +ATOM 30 CB ALA B 5 9.271 -0.970 -8.785 0.037 +ATOM 31 CA ALA B 6 11.977 -0.862 -6.206 0.012 +ATOM 32 CB ALA B 6 11.901 -1.145 -5.550 0.093 +ATOM 33 CA ALA B 7 15.140 -1.002 -8.236 0.030 +ATOM 34 CB ALA B 7 15.352 -1.498 -8.772 0.041 +ATOM 35 CA ALA B 8 14.070 2.118 -10.168 0.050 +ATOM 36 CB ALA B 8 13.593 1.877 -10.704 0.020 +ATOM 37 CA ALA B 9 13.548 3.910 -6.780 0.018 +ATOM 38 CB ALA B 9 12.971 3.838 -6.290 0.075 +ATOM 39 CA ALA B 10 17.192 2.977 -6.226 0.000 +ATOM 40 CB ALA B 10 16.992 2.276 -6.164 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5454.04 ENERGY -3.45881E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.468 0.204 0.336 0.004 +ATOM 3 CA ALA A 2 4.192 -3.757 0.000 0.005 +ATOM 4 CB ALA A 2 3.691 -4.261 -0.024 0.038 +ATOM 5 CA ALA A 3 5.924 -3.581 -3.363 0.024 +ATOM 6 CB ALA A 3 5.773 -3.180 -3.982 0.010 +ATOM 7 CA ALA A 4 9.309 -2.985 -1.718 0.033 +ATOM 8 CB ALA A 4 9.956 -2.647 -1.572 0.029 +ATOM 9 CA ALA A 5 8.701 -6.232 0.296 0.020 +ATOM 10 CB ALA A 5 8.389 -6.645 0.765 0.015 +ATOM 11 CA ALA A 6 7.888 -8.095 -2.925 0.046 +ATOM 12 CB ALA A 6 7.521 -7.518 -3.309 0.068 +ATOM 13 CA ALA A 7 10.894 -6.467 -4.430 0.020 +ATOM 14 CB ALA A 7 11.200 -5.819 -4.285 0.018 +ATOM 15 CA ALA A 8 13.034 -7.409 -1.400 0.026 +ATOM 16 CB ALA A 8 13.180 -7.011 -0.832 0.002 +ATOM 17 CA ALA A 9 12.536 -11.146 -1.765 0.010 +ATOM 18 CB ALA A 9 11.785 -11.288 -1.691 0.018 +ATOM 19 CA ALA A 10 15.098 -11.386 -4.605 0.005 +ATOM 20 CB ALA A 10 14.826 -11.322 -5.306 0.030 +TER +ATOM 21 CA ALA B 1 18.039 -9.102 -9.887 0.014 +ATOM 22 CB ALA B 1 18.102 -9.557 -10.449 0.158 +ATOM 23 CA ALA B 2 14.697 -7.733 -8.660 0.038 +ATOM 24 CB ALA B 2 14.240 -7.901 -8.132 0.091 +ATOM 25 CA ALA B 3 14.702 -4.844 -11.153 0.015 +ATOM 26 CB ALA B 3 14.611 -4.695 -11.862 0.058 +ATOM 27 CA ALA B 4 11.402 -3.533 -9.799 0.016 +ATOM 28 CB ALA B 4 11.007 -4.017 -9.338 0.056 +ATOM 29 CA ALA B 5 10.139 -0.124 -8.574 0.001 +ATOM 30 CB ALA B 5 9.406 -0.254 -8.575 0.085 +ATOM 31 CA ALA B 6 12.692 -0.323 -5.773 0.010 +ATOM 32 CB ALA B 6 12.578 -0.905 -5.370 0.060 +ATOM 33 CA ALA B 7 15.530 -0.283 -8.287 0.001 +ATOM 34 CB ALA B 7 15.557 -0.765 -8.871 0.018 +ATOM 35 CA ALA B 8 14.226 3.026 -9.607 0.000 +ATOM 36 CB ALA B 8 13.518 3.152 -9.784 0.065 +ATOM 37 CA ALA B 9 13.742 4.055 -5.987 0.045 +ATOM 38 CB ALA B 9 13.393 3.624 -5.547 0.053 +ATOM 39 CA ALA B 10 17.350 3.219 -5.202 0.000 +ATOM 40 CB ALA B 10 17.695 3.028 -4.624 0.170 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5462.59 ENERGY -3.16806E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.120 0.354 0.515 0.033 +ATOM 3 CA ALA A 2 4.006 -3.801 0.000 0.004 +ATOM 4 CB ALA A 2 3.584 -4.342 0.239 0.012 +ATOM 5 CA ALA A 3 5.240 -3.953 -3.546 0.018 +ATOM 6 CB ALA A 3 5.064 -3.337 -3.930 0.051 +ATOM 7 CA ALA A 4 8.842 -3.559 -2.339 0.047 +ATOM 8 CB ALA A 4 9.025 -2.845 -2.406 0.193 +ATOM 9 CA ALA A 5 8.278 -6.209 0.326 0.022 +ATOM 10 CB ALA A 5 7.678 -5.946 0.609 0.041 +ATOM 11 CA ALA A 6 8.000 -8.611 -2.593 0.003 +ATOM 12 CB ALA A 6 7.375 -8.570 -3.081 0.024 +ATOM 13 CA ALA A 7 10.968 -6.805 -4.140 0.018 +ATOM 14 CB ALA A 7 11.138 -6.105 -4.594 0.013 +ATOM 15 CA ALA A 8 13.111 -7.983 -1.258 0.001 +ATOM 16 CB ALA A 8 13.043 -7.449 -0.737 0.033 +ATOM 17 CA ALA A 9 11.981 -11.528 -1.969 0.005 +ATOM 18 CB ALA A 9 11.434 -11.394 -1.506 0.059 +ATOM 19 CA ALA A 10 13.952 -11.759 -5.246 0.045 +ATOM 20 CB ALA A 10 13.732 -11.180 -5.699 0.034 +TER +ATOM 21 CA ALA B 1 16.823 -9.724 -9.983 0.057 +ATOM 22 CB ALA B 1 16.552 -10.373 -10.170 0.145 +ATOM 23 CA ALA B 2 14.124 -7.494 -8.432 0.000 +ATOM 24 CB ALA B 2 13.989 -6.950 -7.966 0.041 +ATOM 25 CA ALA B 3 13.243 -5.405 -11.423 0.054 +ATOM 26 CB ALA B 3 12.804 -5.764 -11.912 0.060 +ATOM 27 CA ALA B 4 10.169 -4.305 -9.511 0.025 +ATOM 28 CB ALA B 4 9.797 -4.910 -9.209 0.071 +ATOM 29 CA ALA B 5 9.783 -0.634 -8.464 0.003 +ATOM 30 CB ALA B 5 9.197 -0.317 -8.166 0.019 +ATOM 31 CA ALA B 6 11.911 -1.339 -5.362 0.060 +ATOM 32 CB ALA B 6 12.238 -1.839 -4.924 0.018 +ATOM 33 CA ALA B 7 15.063 -0.469 -7.261 0.031 +ATOM 34 CB ALA B 7 15.633 -0.815 -7.448 0.053 +ATOM 35 CA ALA B 8 13.379 2.666 -8.603 0.004 +ATOM 36 CB ALA B 8 13.257 2.800 -9.311 0.042 +ATOM 37 CA ALA B 9 12.616 3.815 -5.084 0.006 +ATOM 38 CB ALA B 9 12.370 3.048 -4.966 0.072 +ATOM 39 CA ALA B 10 16.336 4.217 -4.582 0.000 +ATOM 40 CB ALA B 10 17.020 4.206 -4.204 0.041 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5472.59 ENERGY -2.95593E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.178 0.375 0.486 0.031 +ATOM 3 CA ALA A 2 3.913 -3.755 0.000 0.027 +ATOM 4 CB ALA A 2 3.583 -4.422 -0.246 0.102 +ATOM 5 CA ALA A 3 5.610 -3.937 -3.327 0.034 +ATOM 6 CB ALA A 3 5.505 -3.752 -4.065 0.032 +ATOM 7 CA ALA A 4 8.797 -2.581 -1.785 0.015 +ATOM 8 CB ALA A 4 9.002 -1.806 -1.740 0.091 +ATOM 9 CA ALA A 5 9.147 -5.798 0.170 0.018 +ATOM 10 CB ALA A 5 9.249 -5.746 0.899 0.022 +ATOM 11 CA ALA A 6 7.702 -7.645 -2.801 0.029 +ATOM 12 CB ALA A 6 7.102 -7.452 -3.155 0.037 +ATOM 13 CA ALA A 7 10.762 -6.522 -4.759 0.014 +ATOM 14 CB ALA A 7 10.861 -6.092 -5.354 0.041 +ATOM 15 CA ALA A 8 12.951 -7.195 -1.717 0.012 +ATOM 16 CB ALA A 8 12.940 -6.528 -1.217 0.013 +ATOM 17 CA ALA A 9 12.598 -11.032 -2.079 0.008 +ATOM 18 CB ALA A 9 12.113 -11.548 -1.813 0.064 +ATOM 19 CA ALA A 10 13.712 -10.660 -5.663 0.012 +ATOM 20 CB ALA A 10 13.251 -10.086 -5.776 0.125 +TER +ATOM 21 CA ALA B 1 16.630 -8.483 -9.282 0.030 +ATOM 22 CB ALA B 1 16.745 -9.000 -9.751 0.067 +ATOM 23 CA ALA B 2 14.151 -5.763 -8.299 0.056 +ATOM 24 CB ALA B 2 13.964 -5.099 -7.948 0.007 +ATOM 25 CA ALA B 3 11.845 -5.189 -11.304 0.001 +ATOM 26 CB ALA B 3 11.381 -5.168 -11.839 0.038 +ATOM 27 CA ALA B 4 9.428 -3.230 -9.059 0.003 +ATOM 28 CB ALA B 4 8.925 -3.649 -8.701 0.081 +ATOM 29 CA ALA B 5 9.525 0.295 -7.654 0.005 +ATOM 30 CB ALA B 5 9.168 0.959 -7.535 0.043 +ATOM 31 CA ALA B 6 11.685 -0.875 -4.685 0.092 +ATOM 32 CB ALA B 6 11.917 -1.545 -4.637 0.028 +ATOM 33 CA ALA B 7 14.879 0.225 -6.451 0.058 +ATOM 34 CB ALA B 7 14.970 -0.204 -7.001 0.014 +ATOM 35 CA ALA B 8 13.268 3.448 -7.655 0.004 +ATOM 36 CB ALA B 8 13.137 3.245 -8.354 0.022 +ATOM 37 CA ALA B 9 12.882 4.554 -4.037 0.021 +ATOM 38 CB ALA B 9 12.507 4.170 -3.468 0.108 +ATOM 39 CA ALA B 10 16.526 5.609 -3.943 0.000 +ATOM 40 CB ALA B 10 16.716 5.590 -3.231 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5482.59 ENERGY -3.44343E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.041 +ATOM 2 CB ALA A 1 4.459 0.131 0.397 0.042 +ATOM 3 CA ALA A 2 3.974 -3.825 0.000 0.016 +ATOM 4 CB ALA A 2 3.257 -3.979 0.127 0.035 +ATOM 5 CA ALA A 3 6.065 -4.088 -3.188 0.013 +ATOM 6 CB ALA A 3 5.989 -3.586 -3.847 0.003 +ATOM 7 CA ALA A 4 9.127 -2.965 -1.225 0.008 +ATOM 8 CB ALA A 4 9.170 -2.192 -1.224 0.055 +ATOM 9 CA ALA A 5 8.395 -5.607 1.391 0.004 +ATOM 10 CB ALA A 5 7.768 -5.564 1.810 0.022 +ATOM 11 CA ALA A 6 8.142 -8.277 -1.256 0.038 +ATOM 12 CB ALA A 6 7.458 -8.284 -1.548 0.037 +ATOM 13 CA ALA A 7 11.160 -6.739 -2.950 0.019 +ATOM 14 CB ALA A 7 11.154 -5.954 -3.166 0.097 +ATOM 15 CA ALA A 8 13.192 -7.326 0.155 0.010 +ATOM 16 CB ALA A 8 13.250 -6.882 0.722 0.028 +ATOM 17 CA ALA A 9 12.251 -10.935 0.235 0.019 +ATOM 18 CB ALA A 9 11.525 -11.157 0.127 0.176 +ATOM 19 CA ALA A 10 13.830 -11.611 -3.021 0.034 +ATOM 20 CB ALA A 10 13.693 -11.070 -3.474 0.028 +TER +ATOM 21 CA ALA B 1 16.828 -9.510 -7.801 0.007 +ATOM 22 CB ALA B 1 16.770 -10.168 -8.180 0.024 +ATOM 23 CA ALA B 2 13.763 -7.442 -7.037 0.010 +ATOM 24 CB ALA B 2 13.571 -6.831 -6.674 0.030 +ATOM 25 CA ALA B 3 11.732 -6.562 -10.102 0.063 +ATOM 26 CB ALA B 3 11.387 -6.942 -10.663 0.034 +ATOM 27 CA ALA B 4 9.033 -5.031 -7.994 0.000 +ATOM 28 CB ALA B 4 9.089 -5.505 -7.389 0.045 +ATOM 29 CA ALA B 5 9.704 -1.350 -8.585 0.005 +ATOM 30 CB ALA B 5 9.667 -0.703 -8.298 0.012 +ATOM 31 CA ALA B 6 11.824 -1.267 -5.395 0.004 +ATOM 32 CB ALA B 6 12.174 -1.483 -4.739 0.100 +ATOM 33 CA ALA B 7 14.897 -2.324 -7.347 0.075 +ATOM 34 CB ALA B 7 15.142 -2.923 -7.649 0.180 +ATOM 35 CA ALA B 8 14.116 0.581 -9.813 0.039 +ATOM 36 CB ALA B 8 13.650 0.440 -10.397 0.083 +ATOM 37 CA ALA B 9 13.538 3.024 -6.943 0.013 +ATOM 38 CB ALA B 9 13.505 2.404 -6.530 0.044 +ATOM 39 CA ALA B 10 16.836 3.957 -5.325 0.000 +ATOM 40 CB ALA B 10 16.782 4.561 -4.982 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5488.77 ENERGY -3.06399E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.277 0.366 0.494 0.009 +ATOM 3 CA ALA A 2 4.087 -3.833 0.000 0.015 +ATOM 4 CB ALA A 2 3.410 -4.105 -0.292 0.054 +ATOM 5 CA ALA A 3 6.287 -3.640 -3.059 0.005 +ATOM 6 CB ALA A 3 6.359 -3.472 -3.824 0.010 +ATOM 7 CA ALA A 4 9.241 -2.569 -0.960 0.001 +ATOM 8 CB ALA A 4 9.302 -1.877 -0.617 0.002 +ATOM 9 CA ALA A 5 7.974 -5.126 1.569 0.022 +ATOM 10 CB ALA A 5 7.495 -5.226 2.150 0.108 +ATOM 11 CA ALA A 6 7.964 -7.838 -1.047 0.009 +ATOM 12 CB ALA A 6 7.859 -7.903 -1.752 0.025 +ATOM 13 CA ALA A 7 11.273 -6.505 -2.455 0.028 +ATOM 14 CB ALA A 7 11.461 -5.850 -2.624 0.055 +ATOM 15 CA ALA A 8 12.859 -6.991 0.947 0.029 +ATOM 16 CB ALA A 8 12.637 -6.590 1.640 0.137 +ATOM 17 CA ALA A 9 12.161 -10.679 0.751 0.009 +ATOM 18 CB ALA A 9 11.511 -10.765 0.926 0.037 +ATOM 19 CA ALA A 10 14.094 -11.043 -2.467 0.009 +ATOM 20 CB ALA A 10 13.527 -11.009 -3.030 0.033 +TER +ATOM 21 CA ALA B 1 17.051 -9.379 -7.520 0.025 +ATOM 22 CB ALA B 1 16.941 -9.804 -8.101 0.018 +ATOM 23 CA ALA B 2 13.642 -7.820 -7.347 0.015 +ATOM 24 CB ALA B 2 13.514 -7.302 -6.810 0.093 +ATOM 25 CA ALA B 3 11.622 -6.054 -10.035 0.027 +ATOM 26 CB ALA B 3 11.453 -6.143 -10.747 0.003 +ATOM 27 CA ALA B 4 8.996 -4.697 -7.601 0.009 +ATOM 28 CB ALA B 4 9.387 -4.790 -6.990 0.032 +ATOM 29 CA ALA B 5 9.613 -1.216 -8.740 0.037 +ATOM 30 CB ALA B 5 8.951 -0.848 -8.750 0.106 +ATOM 31 CA ALA B 6 12.099 -0.805 -5.901 0.021 +ATOM 32 CB ALA B 6 11.883 -1.418 -5.509 0.140 +ATOM 33 CA ALA B 7 14.849 -2.612 -7.839 0.036 +ATOM 34 CB ALA B 7 14.627 -3.327 -8.106 0.161 +ATOM 35 CA ALA B 8 14.889 -0.089 -10.644 0.013 +ATOM 36 CB ALA B 8 14.899 0.014 -11.354 0.056 +ATOM 37 CA ALA B 9 14.132 2.688 -8.215 0.015 +ATOM 38 CB ALA B 9 13.490 2.276 -8.072 0.141 +ATOM 39 CA ALA B 10 17.244 3.208 -6.074 0.000 +ATOM 40 CB ALA B 10 17.209 3.848 -5.697 0.038 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5498.77 ENERGY -3.51111E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.036 +ATOM 2 CB ALA A 1 4.351 0.369 0.292 0.032 +ATOM 3 CA ALA A 2 4.053 -3.744 0.000 0.005 +ATOM 4 CB ALA A 2 3.874 -4.435 0.187 0.006 +ATOM 5 CA ALA A 3 6.938 -3.602 -2.540 0.013 +ATOM 6 CB ALA A 3 7.069 -3.004 -2.958 0.037 +ATOM 7 CA ALA A 4 9.134 -2.096 0.146 0.040 +ATOM 8 CB ALA A 4 9.492 -1.424 0.312 0.026 +ATOM 9 CA ALA A 5 8.083 -5.087 2.365 0.018 +ATOM 10 CB ALA A 5 7.495 -5.360 2.763 0.014 +ATOM 11 CA ALA A 6 8.675 -7.288 -0.666 0.019 +ATOM 12 CB ALA A 6 8.733 -7.119 -1.393 0.038 +ATOM 13 CA ALA A 7 11.996 -5.646 -1.311 0.026 +ATOM 14 CB ALA A 7 12.139 -4.966 -1.589 0.085 +ATOM 15 CA ALA A 8 12.972 -5.778 2.315 0.017 +ATOM 16 CB ALA A 8 12.725 -5.349 2.797 0.037 +ATOM 17 CA ALA A 9 12.139 -9.468 2.400 0.013 +ATOM 18 CB ALA A 9 11.444 -9.758 2.209 0.122 +ATOM 19 CA ALA A 10 14.228 -10.265 -0.707 0.022 +ATOM 20 CB ALA A 10 14.000 -10.023 -1.399 0.090 +TER +ATOM 21 CA ALA B 1 17.415 -9.294 -6.012 0.023 +ATOM 22 CB ALA B 1 17.227 -9.838 -6.513 0.018 +ATOM 23 CA ALA B 2 13.945 -7.840 -6.270 0.016 +ATOM 24 CB ALA B 2 13.737 -7.118 -6.014 0.015 +ATOM 25 CA ALA B 3 11.826 -7.762 -9.416 0.016 +ATOM 26 CB ALA B 3 11.466 -8.433 -9.623 0.022 +ATOM 27 CA ALA B 4 9.106 -5.612 -7.812 0.015 +ATOM 28 CB ALA B 4 9.131 -5.283 -7.123 0.092 +ATOM 29 CA ALA B 5 10.383 -2.434 -9.478 0.006 +ATOM 30 CB ALA B 5 10.330 -1.980 -10.055 0.023 +ATOM 31 CA ALA B 6 12.299 -1.868 -6.325 0.022 +ATOM 32 CB ALA B 6 11.828 -2.326 -5.931 0.054 +ATOM 33 CA ALA B 7 15.456 -3.373 -7.878 0.005 +ATOM 34 CB ALA B 7 15.617 -4.131 -8.079 0.084 +ATOM 35 CA ALA B 8 14.622 -1.895 -11.265 0.031 +ATOM 36 CB ALA B 8 13.998 -1.982 -11.711 0.202 +ATOM 37 CA ALA B 9 14.799 1.456 -9.455 0.021 +ATOM 38 CB ALA B 9 14.558 1.538 -8.707 0.165 +ATOM 39 CA ALA B 10 18.412 0.780 -8.632 0.000 +ATOM 40 CB ALA B 10 19.057 0.847 -8.943 0.212 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5508.77 ENERGY -3.13612E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.322 -0.011 0.533 0.060 +ATOM 3 CA ALA A 2 3.766 -3.737 0.000 0.032 +ATOM 4 CB ALA A 2 3.260 -4.204 -0.316 0.108 +ATOM 5 CA ALA A 3 6.964 -3.981 -2.026 0.012 +ATOM 6 CB ALA A 3 6.990 -4.054 -2.798 0.041 +ATOM 7 CA ALA A 4 8.739 -1.835 0.530 0.021 +ATOM 8 CB ALA A 4 8.656 -1.128 0.694 0.008 +ATOM 9 CA ALA A 5 7.961 -4.285 3.316 0.024 +ATOM 10 CB ALA A 5 7.365 -4.332 3.647 0.051 +ATOM 11 CA ALA A 6 8.659 -7.158 0.859 0.031 +ATOM 12 CB ALA A 6 8.383 -7.169 0.182 0.016 +ATOM 13 CA ALA A 7 11.719 -5.433 -0.432 0.037 +ATOM 14 CB ALA A 7 11.784 -4.759 -0.814 0.015 +ATOM 15 CA ALA A 8 12.805 -4.723 3.114 0.023 +ATOM 16 CB ALA A 8 13.015 -4.168 3.601 0.080 +ATOM 17 CA ALA A 9 12.078 -8.263 4.360 0.053 +ATOM 18 CB ALA A 9 11.419 -8.420 4.071 0.051 +ATOM 19 CA ALA A 10 14.420 -9.619 1.624 0.030 +ATOM 20 CB ALA A 10 14.224 -9.245 1.108 0.072 +TER +ATOM 21 CA ALA B 1 16.505 -9.878 -2.235 0.024 +ATOM 22 CB ALA B 1 16.400 -10.564 -2.476 0.020 +ATOM 23 CA ALA B 2 12.840 -9.813 -3.204 0.003 +ATOM 24 CB ALA B 2 12.302 -9.363 -2.923 0.017 +ATOM 25 CA ALA B 3 12.045 -10.472 -6.910 0.014 +ATOM 26 CB ALA B 3 11.894 -10.837 -7.539 0.003 +ATOM 27 CA ALA B 4 8.772 -8.641 -6.446 0.012 +ATOM 28 CB ALA B 4 8.700 -8.843 -5.727 0.032 +ATOM 29 CA ALA B 5 10.034 -5.670 -8.400 0.008 +ATOM 30 CB ALA B 5 9.636 -4.996 -8.451 0.021 +ATOM 31 CA ALA B 6 12.976 -4.594 -6.370 0.027 +ATOM 32 CB ALA B 6 12.855 -4.550 -5.665 0.044 +ATOM 33 CA ALA B 7 15.118 -7.257 -8.006 0.001 +ATOM 34 CB ALA B 7 14.884 -7.832 -7.713 0.042 +ATOM 35 CA ALA B 8 14.527 -5.554 -11.360 0.010 +ATOM 36 CB ALA B 8 13.819 -5.592 -11.700 0.115 +ATOM 37 CA ALA B 9 15.626 -2.072 -10.342 0.013 +ATOM 38 CB ALA B 9 15.205 -1.605 -9.989 0.211 +ATOM 39 CA ALA B 10 19.232 -2.742 -11.241 0.000 +ATOM 40 CB ALA B 10 19.654 -3.203 -11.578 0.156 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5513.79 ENERGY -1.88830E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.324 0.526 0.173 0.068 +ATOM 3 CA ALA A 2 4.873 -3.682 0.000 0.017 +ATOM 4 CB ALA A 2 4.471 -4.268 -0.187 0.013 +ATOM 5 CA ALA A 3 7.417 -2.909 -2.659 0.019 +ATOM 6 CB ALA A 3 7.758 -2.487 -3.172 0.043 +ATOM 7 CA ALA A 4 9.527 -1.288 -0.009 0.005 +ATOM 8 CB ALA A 4 9.465 -0.588 0.317 0.012 +ATOM 9 CA ALA A 5 8.515 -4.029 2.431 0.016 +ATOM 10 CB ALA A 5 7.844 -4.128 2.696 0.032 +ATOM 11 CA ALA A 6 9.469 -6.711 -0.068 0.010 +ATOM 12 CB ALA A 6 9.181 -6.852 -0.731 0.021 +ATOM 13 CA ALA A 7 12.551 -4.718 -0.820 0.011 +ATOM 14 CB ALA A 7 12.532 -4.070 -1.120 0.039 +ATOM 15 CA ALA A 8 13.347 -4.533 2.883 0.003 +ATOM 16 CB ALA A 8 12.709 -4.260 2.844 0.049 +ATOM 17 CA ALA A 9 12.742 -8.279 3.027 0.001 +ATOM 18 CB ALA A 9 12.124 -8.731 3.069 0.021 +ATOM 19 CA ALA A 10 16.002 -9.145 1.276 0.020 +ATOM 20 CB ALA A 10 15.771 -9.076 0.652 0.035 +TER +ATOM 21 CA ALA B 1 17.151 -9.156 -3.057 0.025 +ATOM 22 CB ALA B 1 17.653 -9.647 -3.371 0.034 +ATOM 23 CA ALA B 2 13.574 -9.045 -4.329 0.001 +ATOM 24 CB ALA B 2 13.156 -8.676 -3.809 0.028 +ATOM 25 CA ALA B 3 12.399 -9.312 -7.919 0.000 +ATOM 26 CB ALA B 3 12.657 -9.911 -8.257 0.014 +ATOM 27 CA ALA B 4 9.332 -7.139 -7.444 0.016 +ATOM 28 CB ALA B 4 9.288 -6.832 -6.798 0.059 +ATOM 29 CA ALA B 5 11.097 -4.433 -9.366 0.044 +ATOM 30 CB ALA B 5 10.788 -3.802 -9.508 0.096 +ATOM 31 CA ALA B 6 13.960 -4.280 -6.776 0.004 +ATOM 32 CB ALA B 6 13.737 -4.694 -6.286 0.098 +ATOM 33 CA ALA B 7 16.169 -6.040 -9.300 0.110 +ATOM 34 CB ALA B 7 15.351 -5.823 -9.519 0.762 +ATOM 35 CA ALA B 8 14.697 -3.815 -12.019 0.037 +ATOM 36 CB ALA B 8 13.912 -3.823 -12.126 0.046 +ATOM 37 CA ALA B 9 16.382 -0.961 -10.392 0.030 +ATOM 38 CB ALA B 9 16.952 -1.097 -9.840 0.094 +ATOM 39 CA ALA B 10 19.546 -1.416 -12.423 0.000 +ATOM 40 CB ALA B 10 20.039 -2.033 -12.324 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5523.79 ENERGY -3.09149E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.244 0.528 0.325 0.023 +ATOM 3 CA ALA A 2 5.189 -3.515 0.000 0.005 +ATOM 4 CB ALA A 2 4.813 -4.124 -0.260 0.004 +ATOM 5 CA ALA A 3 7.615 -2.438 -2.665 0.003 +ATOM 6 CB ALA A 3 7.624 -1.796 -3.079 0.007 +ATOM 7 CA ALA A 4 10.041 -1.233 -0.037 0.002 +ATOM 8 CB ALA A 4 9.986 -0.595 0.270 0.015 +ATOM 9 CA ALA A 5 9.261 -4.336 1.968 0.008 +ATOM 10 CB ALA A 5 8.746 -4.798 2.196 0.032 +ATOM 11 CA ALA A 6 10.436 -6.407 -0.940 0.005 +ATOM 12 CB ALA A 6 10.125 -6.240 -1.634 0.014 +ATOM 13 CA ALA A 7 13.532 -4.239 -1.022 0.013 +ATOM 14 CB ALA A 7 13.520 -3.479 -1.022 0.003 +ATOM 15 CA ALA A 8 14.024 -4.781 2.702 0.006 +ATOM 16 CB ALA A 8 13.575 -4.554 3.282 0.049 +ATOM 17 CA ALA A 9 13.132 -8.514 2.247 0.015 +ATOM 18 CB ALA A 9 12.548 -8.970 2.315 0.010 +ATOM 19 CA ALA A 10 16.480 -9.234 0.594 0.019 +ATOM 20 CB ALA A 10 16.343 -9.163 -0.200 0.018 +TER +ATOM 21 CA ALA B 1 18.144 -8.930 -3.969 0.053 +ATOM 22 CB ALA B 1 17.974 -9.679 -3.973 0.052 +ATOM 23 CA ALA B 2 14.800 -7.902 -5.379 0.043 +ATOM 24 CB ALA B 2 14.960 -7.368 -4.913 0.057 +ATOM 25 CA ALA B 3 12.894 -7.816 -8.635 0.047 +ATOM 26 CB ALA B 3 12.833 -8.380 -9.120 0.064 +ATOM 27 CA ALA B 4 10.043 -5.718 -7.191 0.014 +ATOM 28 CB ALA B 4 9.947 -5.859 -6.469 0.030 +ATOM 29 CA ALA B 5 11.158 -2.406 -8.569 0.018 +ATOM 30 CB ALA B 5 11.105 -1.661 -8.642 0.132 +ATOM 31 CA ALA B 6 14.634 -2.944 -7.152 0.057 +ATOM 32 CB ALA B 6 14.532 -3.627 -6.919 0.113 +ATOM 33 CA ALA B 7 15.770 -5.046 -10.181 0.111 +ATOM 34 CB ALA B 7 16.061 -5.687 -9.986 0.078 +ATOM 35 CA ALA B 8 14.798 -2.193 -12.531 0.085 +ATOM 36 CB ALA B 8 14.270 -2.192 -13.029 0.083 +ATOM 37 CA ALA B 9 17.105 0.082 -10.514 0.021 +ATOM 38 CB ALA B 9 17.590 -0.111 -9.963 0.060 +ATOM 39 CA ALA B 10 20.713 0.850 -11.550 0.000 +ATOM 40 CB ALA B 10 21.189 0.745 -11.129 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5533.05 ENERGY -2.91729E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.420 0.417 0.189 0.016 +ATOM 3 CA ALA A 2 4.916 -3.653 0.000 0.008 +ATOM 4 CB ALA A 2 4.559 -4.196 -0.295 0.016 +ATOM 5 CA ALA A 3 7.785 -2.790 -2.326 0.003 +ATOM 6 CB ALA A 3 7.774 -2.320 -2.933 0.016 +ATOM 7 CA ALA A 4 9.578 -1.044 0.487 0.004 +ATOM 8 CB ALA A 4 9.523 -0.385 0.855 0.022 +ATOM 9 CA ALA A 5 9.186 -4.133 2.660 0.011 +ATOM 10 CB ALA A 5 8.624 -4.145 3.140 0.011 +ATOM 11 CA ALA A 6 10.110 -6.342 -0.241 0.012 +ATOM 12 CB ALA A 6 9.906 -6.388 -0.932 0.059 +ATOM 13 CA ALA A 7 13.416 -4.512 -0.798 0.006 +ATOM 14 CB ALA A 7 13.435 -3.758 -1.004 0.029 +ATOM 15 CA ALA A 8 14.001 -4.521 2.994 0.008 +ATOM 16 CB ALA A 8 13.541 -4.189 3.447 0.012 +ATOM 17 CA ALA A 9 13.328 -8.277 3.264 0.023 +ATOM 18 CB ALA A 9 12.900 -8.846 3.330 0.014 +ATOM 19 CA ALA A 10 16.050 -8.982 0.633 0.003 +ATOM 20 CB ALA A 10 15.952 -8.953 -0.115 0.048 +TER +ATOM 21 CA ALA B 1 17.681 -10.428 -3.570 0.024 +ATOM 22 CB ALA B 1 17.416 -10.896 -4.058 0.045 +ATOM 23 CA ALA B 2 14.477 -8.624 -4.475 0.058 +ATOM 24 CB ALA B 2 14.381 -7.928 -4.155 0.097 +ATOM 25 CA ALA B 3 12.090 -8.739 -7.452 0.025 +ATOM 26 CB ALA B 3 11.930 -9.468 -7.214 0.117 +ATOM 27 CA ALA B 4 10.439 -5.481 -6.424 0.036 +ATOM 28 CB ALA B 4 10.593 -5.449 -5.720 0.031 +ATOM 29 CA ALA B 5 11.362 -2.663 -8.764 0.019 +ATOM 30 CB ALA B 5 10.959 -2.236 -9.243 0.095 +ATOM 31 CA ALA B 6 14.673 -2.015 -7.025 0.016 +ATOM 32 CB ALA B 6 15.238 -2.049 -6.581 0.039 +ATOM 33 CA ALA B 7 16.605 -4.355 -9.396 0.041 +ATOM 34 CB ALA B 7 16.838 -4.878 -9.897 0.046 +ATOM 35 CA ALA B 8 15.294 -2.430 -12.375 0.057 +ATOM 36 CB ALA B 8 14.919 -2.647 -12.835 0.074 +ATOM 37 CA ALA B 9 16.375 0.911 -10.640 0.022 +ATOM 38 CB ALA B 9 16.435 1.284 -10.049 0.300 +ATOM 39 CA ALA B 10 20.161 1.325 -10.644 0.000 +ATOM 40 CB ALA B 10 20.814 1.021 -10.683 0.016 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5543.05 ENERGY -2.34918E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.282 0.457 0.264 0.013 +ATOM 3 CA ALA A 2 4.695 -3.652 0.000 0.010 +ATOM 4 CB ALA A 2 4.262 -4.210 -0.179 0.001 +ATOM 5 CA ALA A 3 7.472 -2.988 -2.522 0.015 +ATOM 6 CB ALA A 3 7.686 -2.717 -3.144 0.022 +ATOM 7 CA ALA A 4 9.444 -1.371 0.255 0.018 +ATOM 8 CB ALA A 4 9.681 -0.659 0.379 0.025 +ATOM 9 CA ALA A 5 8.350 -4.208 2.560 0.004 +ATOM 10 CB ALA A 5 7.683 -4.356 2.850 0.007 +ATOM 11 CA ALA A 6 9.517 -6.660 -0.109 0.019 +ATOM 12 CB ALA A 6 9.159 -6.747 -0.758 0.024 +ATOM 13 CA ALA A 7 12.317 -4.328 -1.012 0.008 +ATOM 14 CB ALA A 7 12.267 -3.710 -1.250 0.016 +ATOM 15 CA ALA A 8 13.403 -4.524 2.645 0.009 +ATOM 16 CB ALA A 8 13.034 -4.142 3.207 0.027 +ATOM 17 CA ALA A 9 13.096 -8.299 2.624 0.001 +ATOM 18 CB ALA A 9 12.419 -8.453 2.411 0.032 +ATOM 19 CA ALA A 10 15.486 -8.644 -0.298 0.050 +ATOM 20 CB ALA A 10 15.487 -8.326 -1.033 0.033 +TER +ATOM 21 CA ALA B 1 16.034 -10.532 -4.274 0.027 +ATOM 22 CB ALA B 1 15.646 -11.140 -4.056 0.123 +ATOM 23 CA ALA B 2 14.260 -7.544 -5.930 0.006 +ATOM 24 CB ALA B 2 14.778 -7.298 -6.376 0.026 +ATOM 25 CA ALA B 3 10.759 -7.915 -7.310 0.016 +ATOM 26 CB ALA B 3 10.432 -8.398 -6.902 0.079 +ATOM 27 CA ALA B 4 10.304 -4.169 -7.045 0.005 +ATOM 28 CB ALA B 4 10.644 -4.082 -6.364 0.033 +ATOM 29 CA ALA B 5 11.144 -1.114 -9.078 0.023 +ATOM 30 CB ALA B 5 10.764 -0.802 -9.705 0.064 +ATOM 31 CA ALA B 6 13.834 -0.326 -6.539 0.014 +ATOM 32 CB ALA B 6 14.155 -0.392 -5.787 0.072 +ATOM 33 CA ALA B 7 16.560 -2.232 -8.338 0.024 +ATOM 34 CB ALA B 7 17.137 -2.155 -8.808 0.030 +ATOM 35 CA ALA B 8 15.555 -0.284 -11.409 0.039 +ATOM 36 CB ALA B 8 14.987 -0.326 -11.856 0.169 +ATOM 37 CA ALA B 9 15.428 2.977 -9.585 0.002 +ATOM 38 CB ALA B 9 15.219 3.252 -8.841 0.116 +ATOM 39 CA ALA B 10 18.948 3.839 -10.616 0.000 +ATOM 40 CB ALA B 10 19.310 4.577 -10.572 0.138 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5553.05 ENERGY -2.80048E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.279 0.255 0.490 0.030 +ATOM 3 CA ALA A 2 3.953 -3.775 0.000 0.013 +ATOM 4 CB ALA A 2 3.415 -4.297 -0.241 0.014 +ATOM 5 CA ALA A 3 6.711 -3.705 -2.636 0.027 +ATOM 6 CB ALA A 3 6.562 -3.435 -3.309 0.056 +ATOM 7 CA ALA A 4 8.718 -1.461 -0.340 0.003 +ATOM 8 CB ALA A 4 8.857 -0.718 -0.351 0.013 +ATOM 9 CA ALA A 5 8.894 -4.332 2.135 0.010 +ATOM 10 CB ALA A 5 8.284 -4.660 2.484 0.056 +ATOM 11 CA ALA A 6 9.603 -6.800 -0.664 0.003 +ATOM 12 CB ALA A 6 9.271 -6.851 -1.292 0.012 +ATOM 13 CA ALA A 7 12.727 -4.802 -1.578 0.002 +ATOM 14 CB ALA A 7 12.787 -4.075 -1.793 0.030 +ATOM 15 CA ALA A 8 13.864 -4.418 2.022 0.026 +ATOM 16 CB ALA A 8 13.532 -3.850 2.339 0.014 +ATOM 17 CA ALA A 9 13.111 -8.094 2.627 0.010 +ATOM 18 CB ALA A 9 12.463 -8.493 2.587 0.017 +ATOM 19 CA ALA A 10 15.159 -9.251 -0.390 0.036 +ATOM 20 CB ALA A 10 15.186 -8.999 -1.041 0.068 +TER +ATOM 21 CA ALA B 1 15.599 -10.872 -5.084 0.012 +ATOM 22 CB ALA B 1 15.838 -11.210 -4.524 0.046 +ATOM 23 CA ALA B 2 13.710 -7.547 -5.408 0.003 +ATOM 24 CB ALA B 2 14.132 -7.076 -5.109 0.080 +ATOM 25 CA ALA B 3 10.830 -7.090 -7.880 0.011 +ATOM 26 CB ALA B 3 10.226 -7.445 -8.154 0.018 +ATOM 27 CA ALA B 4 10.181 -3.553 -6.833 0.011 +ATOM 28 CB ALA B 4 10.615 -3.689 -6.209 0.002 +ATOM 29 CA ALA B 5 10.907 -0.446 -8.841 0.064 +ATOM 30 CB ALA B 5 10.537 0.029 -9.270 0.023 +ATOM 31 CA ALA B 6 12.989 0.940 -5.937 0.018 +ATOM 32 CB ALA B 6 13.265 0.749 -5.243 0.183 +ATOM 33 CA ALA B 7 16.093 -1.114 -6.936 0.048 +ATOM 34 CB ALA B 7 16.343 -1.865 -6.943 0.095 +ATOM 35 CA ALA B 8 15.606 0.158 -10.473 0.038 +ATOM 36 CB ALA B 8 14.860 0.367 -10.540 0.167 +ATOM 37 CA ALA B 9 15.326 3.740 -9.382 0.053 +ATOM 38 CB ALA B 9 14.869 4.036 -8.939 0.029 +ATOM 39 CA ALA B 10 18.127 6.301 -8.858 0.000 +ATOM 40 CB ALA B 10 18.765 6.497 -8.646 0.102 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5561.72 ENERGY -2.98073E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.285 0.206 0.561 0.109 +ATOM 3 CA ALA A 2 3.982 -3.766 0.000 0.055 +ATOM 4 CB ALA A 2 3.413 -4.196 -0.043 0.031 +ATOM 5 CA ALA A 3 6.184 -3.625 -3.126 0.023 +ATOM 6 CB ALA A 3 6.014 -3.271 -3.771 0.034 +ATOM 7 CA ALA A 4 8.574 -1.357 -1.269 0.008 +ATOM 8 CB ALA A 4 8.630 -0.655 -1.101 0.038 +ATOM 9 CA ALA A 5 8.433 -3.831 1.600 0.011 +ATOM 10 CB ALA A 5 7.804 -4.036 1.893 0.111 +ATOM 11 CA ALA A 6 9.161 -6.553 -0.903 0.020 +ATOM 12 CB ALA A 6 8.738 -6.663 -1.567 0.008 +ATOM 13 CA ALA A 7 11.981 -4.423 -2.295 0.008 +ATOM 14 CB ALA A 7 12.085 -3.771 -2.443 0.054 +ATOM 15 CA ALA A 8 13.500 -4.293 1.182 0.008 +ATOM 16 CB ALA A 8 13.162 -3.844 1.751 0.001 +ATOM 17 CA ALA A 9 13.177 -8.010 1.445 0.037 +ATOM 18 CB ALA A 9 12.656 -8.371 1.789 0.028 +ATOM 19 CA ALA A 10 14.425 -8.588 -2.117 0.036 +ATOM 20 CB ALA A 10 14.468 -8.024 -2.581 0.010 +TER +ATOM 21 CA ALA B 1 16.090 -8.937 -7.159 0.050 +ATOM 22 CB ALA B 1 15.809 -9.451 -7.697 0.072 +ATOM 23 CA ALA B 2 13.778 -6.001 -6.650 0.005 +ATOM 24 CB ALA B 2 14.161 -5.489 -6.203 0.067 +ATOM 25 CA ALA B 3 10.653 -5.641 -8.808 0.022 +ATOM 26 CB ALA B 3 10.227 -6.121 -9.164 0.019 +ATOM 27 CA ALA B 4 9.413 -2.537 -7.078 0.056 +ATOM 28 CB ALA B 4 9.417 -2.513 -6.301 0.071 +ATOM 29 CA ALA B 5 10.308 1.106 -8.082 0.005 +ATOM 30 CB ALA B 5 9.909 1.660 -8.340 0.058 +ATOM 31 CA ALA B 6 11.704 1.797 -4.690 0.013 +ATOM 32 CB ALA B 6 11.791 1.481 -4.094 0.010 +ATOM 33 CA ALA B 7 14.912 0.078 -5.755 0.015 +ATOM 34 CB ALA B 7 14.968 -0.691 -5.669 0.006 +ATOM 35 CA ALA B 8 15.249 2.293 -8.820 0.004 +ATOM 36 CB ALA B 8 15.011 2.422 -9.582 0.074 +ATOM 37 CA ALA B 9 14.128 5.643 -7.425 0.007 +ATOM 38 CB ALA B 9 13.806 5.789 -6.768 0.018 +ATOM 39 CA ALA B 10 17.973 6.214 -7.527 0.000 +ATOM 40 CB ALA B 10 18.580 6.275 -7.899 0.072 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5571.72 ENERGY -2.40306E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.053 0.533 0.435 0.049 +ATOM 3 CA ALA A 2 3.725 -3.810 0.000 0.015 +ATOM 4 CB ALA A 2 3.181 -4.348 -0.091 0.020 +ATOM 5 CA ALA A 3 6.309 -3.867 -2.847 0.007 +ATOM 6 CB ALA A 3 6.335 -3.870 -3.594 0.011 +ATOM 7 CA ALA A 4 8.534 -1.612 -0.805 0.031 +ATOM 8 CB ALA A 4 8.126 -1.048 -0.518 0.018 +ATOM 9 CA ALA A 5 8.650 -4.015 2.134 0.012 +ATOM 10 CB ALA A 5 8.222 -4.277 2.639 0.020 +ATOM 11 CA ALA A 6 9.023 -6.853 -0.235 0.001 +ATOM 12 CB ALA A 6 8.530 -7.110 -0.686 0.042 +ATOM 13 CA ALA A 7 11.654 -4.895 -2.038 0.001 +ATOM 14 CB ALA A 7 11.727 -4.592 -2.714 0.062 +ATOM 15 CA ALA A 8 13.220 -4.124 1.360 0.000 +ATOM 16 CB ALA A 8 13.147 -3.435 1.666 0.010 +ATOM 17 CA ALA A 9 12.996 -7.773 2.315 0.012 +ATOM 18 CB ALA A 9 12.395 -8.009 2.702 0.010 +ATOM 19 CA ALA A 10 14.820 -8.834 -0.891 0.021 +ATOM 20 CB ALA A 10 15.058 -8.373 -1.293 0.109 +TER +ATOM 21 CA ALA B 1 15.727 -10.727 -6.154 0.044 +ATOM 22 CB ALA B 1 15.463 -11.446 -6.175 0.127 +ATOM 23 CA ALA B 2 13.987 -7.450 -5.665 0.050 +ATOM 24 CB ALA B 2 14.543 -6.973 -5.444 0.020 +ATOM 25 CA ALA B 3 12.358 -6.696 -9.052 0.016 +ATOM 26 CB ALA B 3 12.015 -7.258 -9.417 0.076 +ATOM 27 CA ALA B 4 9.788 -4.306 -7.445 0.022 +ATOM 28 CB ALA B 4 9.790 -3.969 -6.882 0.035 +ATOM 29 CA ALA B 5 9.381 -0.591 -7.885 0.015 +ATOM 30 CB ALA B 5 8.710 -0.316 -7.732 0.100 +ATOM 31 CA ALA B 6 11.167 0.034 -4.561 0.051 +ATOM 32 CB ALA B 6 11.572 -0.096 -3.877 0.012 +ATOM 33 CA ALA B 7 14.418 -1.434 -5.997 0.023 +ATOM 34 CB ALA B 7 14.810 -1.953 -6.500 0.073 +ATOM 35 CA ALA B 8 14.099 0.556 -9.195 0.010 +ATOM 36 CB ALA B 8 13.480 0.161 -9.499 0.022 +ATOM 37 CA ALA B 9 14.495 3.851 -7.436 0.044 +ATOM 38 CB ALA B 9 14.062 4.358 -7.060 0.017 +ATOM 39 CA ALA B 10 18.039 4.953 -6.909 0.000 +ATOM 40 CB ALA B 10 18.797 5.020 -7.027 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5581.72 ENERGY -3.27980E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.263 0.230 0.555 0.028 +ATOM 3 CA ALA A 2 3.753 -3.776 0.000 0.010 +ATOM 4 CB ALA A 2 3.501 -4.364 -0.336 0.011 +ATOM 5 CA ALA A 3 6.167 -4.176 -2.840 0.059 +ATOM 6 CB ALA A 3 6.357 -3.777 -3.417 0.018 +ATOM 7 CA ALA A 4 8.560 -2.101 -0.757 0.020 +ATOM 8 CB ALA A 4 8.294 -1.468 -0.414 0.034 +ATOM 9 CA ALA A 5 8.232 -4.625 1.999 0.009 +ATOM 10 CB ALA A 5 7.574 -4.704 2.279 0.030 +ATOM 11 CA ALA A 6 8.782 -7.379 -0.515 0.005 +ATOM 12 CB ALA A 6 8.322 -7.548 -1.025 0.042 +ATOM 13 CA ALA A 7 11.817 -5.561 -1.885 0.026 +ATOM 14 CB ALA A 7 11.928 -5.149 -2.440 0.010 +ATOM 15 CA ALA A 8 13.039 -5.237 1.655 0.003 +ATOM 16 CB ALA A 8 12.827 -5.011 2.295 0.021 +ATOM 17 CA ALA A 9 13.390 -8.973 1.899 0.005 +ATOM 18 CB ALA A 9 12.851 -9.442 1.864 0.070 +ATOM 19 CA ALA A 10 15.051 -9.245 -1.570 0.031 +ATOM 20 CB ALA A 10 15.287 -8.681 -2.112 0.059 +TER +ATOM 21 CA ALA B 1 15.631 -11.641 -7.814 0.033 +ATOM 22 CB ALA B 1 15.261 -12.225 -8.070 0.055 +ATOM 23 CA ALA B 2 13.846 -8.468 -6.620 0.028 +ATOM 24 CB ALA B 2 13.960 -7.871 -6.177 0.101 +ATOM 25 CA ALA B 3 13.242 -5.853 -9.382 0.004 +ATOM 26 CB ALA B 3 12.837 -5.731 -10.004 0.054 +ATOM 27 CA ALA B 4 9.911 -4.845 -7.944 0.004 +ATOM 28 CB ALA B 4 9.470 -4.724 -7.340 0.130 +ATOM 29 CA ALA B 5 9.627 -1.051 -8.012 0.016 +ATOM 30 CB ALA B 5 8.858 -0.965 -8.174 0.028 +ATOM 31 CA ALA B 6 11.417 -1.333 -4.616 0.046 +ATOM 32 CB ALA B 6 10.832 -1.351 -4.093 0.039 +ATOM 33 CA ALA B 7 14.465 -2.297 -6.622 0.008 +ATOM 34 CB ALA B 7 14.570 -2.921 -7.006 0.020 +ATOM 35 CA ALA B 8 13.498 0.319 -9.193 0.045 +ATOM 36 CB ALA B 8 12.869 0.331 -9.476 0.036 +ATOM 37 CA ALA B 9 13.488 2.774 -6.257 0.048 +ATOM 38 CB ALA B 9 13.387 2.411 -5.682 0.185 +ATOM 39 CA ALA B 10 17.268 2.353 -5.742 0.000 +ATOM 40 CB ALA B 10 16.956 1.659 -5.765 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5591.72 ENERGY -3.04082E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.263 0.280 0.599 0.056 +ATOM 3 CA ALA A 2 4.285 -3.772 0.000 0.017 +ATOM 4 CB ALA A 2 3.997 -4.462 -0.128 0.024 +ATOM 5 CA ALA A 3 6.744 -3.433 -2.842 0.014 +ATOM 6 CB ALA A 3 6.876 -2.992 -3.421 0.019 +ATOM 7 CA ALA A 4 9.417 -2.397 -0.331 0.023 +ATOM 8 CB ALA A 4 9.043 -1.756 -0.253 0.020 +ATOM 9 CA ALA A 5 8.703 -5.493 1.684 0.005 +ATOM 10 CB ALA A 5 8.250 -5.863 2.157 0.010 +ATOM 11 CA ALA A 6 8.755 -7.590 -1.459 0.008 +ATOM 12 CB ALA A 6 8.389 -7.381 -1.978 0.001 +ATOM 13 CA ALA A 7 12.160 -6.037 -2.113 0.055 +ATOM 14 CB ALA A 7 12.479 -5.430 -2.203 0.024 +ATOM 15 CA ALA A 8 13.323 -6.577 1.465 0.026 +ATOM 16 CB ALA A 8 12.988 -6.326 2.091 0.030 +ATOM 17 CA ALA A 9 13.253 -10.379 0.974 0.007 +ATOM 18 CB ALA A 9 12.736 -10.929 0.840 0.026 +ATOM 19 CA ALA A 10 15.217 -9.978 -2.190 0.016 +ATOM 20 CB ALA A 10 15.404 -9.358 -1.745 0.021 +TER +ATOM 21 CA ALA B 1 16.842 -9.927 -7.925 0.019 +ATOM 22 CB ALA B 1 17.126 -10.437 -8.481 0.064 +ATOM 23 CA ALA B 2 14.025 -7.480 -8.526 0.012 +ATOM 24 CB ALA B 2 13.704 -6.837 -8.404 0.040 +ATOM 25 CA ALA B 3 12.500 -5.839 -11.619 0.013 +ATOM 26 CB ALA B 3 12.040 -6.002 -12.109 0.083 +ATOM 27 CA ALA B 4 9.899 -3.906 -9.579 0.085 +ATOM 28 CB ALA B 4 9.428 -4.411 -9.200 0.138 +ATOM 29 CA ALA B 5 9.114 -0.573 -7.948 0.007 +ATOM 30 CB ALA B 5 8.565 -0.149 -8.106 0.049 +ATOM 31 CA ALA B 6 11.582 -1.241 -5.107 0.020 +ATOM 32 CB ALA B 6 11.354 -1.638 -4.527 0.045 +ATOM 33 CA ALA B 7 14.557 -1.806 -7.411 0.005 +ATOM 34 CB ALA B 7 14.510 -2.388 -7.793 0.044 +ATOM 35 CA ALA B 8 13.890 1.459 -9.124 0.008 +ATOM 36 CB ALA B 8 13.145 1.057 -9.173 0.035 +ATOM 37 CA ALA B 9 14.193 3.272 -5.779 0.003 +ATOM 38 CB ALA B 9 13.744 2.887 -5.361 0.089 +ATOM 39 CA ALA B 10 17.885 2.376 -5.377 0.000 +ATOM 40 CB ALA B 10 17.513 1.890 -5.003 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5601.72 ENERGY -2.72377E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.139 0.254 0.522 0.036 +ATOM 3 CA ALA A 2 4.190 -3.804 0.000 0.002 +ATOM 4 CB ALA A 2 3.490 -3.985 0.230 0.098 +ATOM 5 CA ALA A 3 6.793 -3.542 -2.743 0.025 +ATOM 6 CB ALA A 3 6.797 -3.051 -3.248 0.016 +ATOM 7 CA ALA A 4 9.549 -3.017 -0.158 0.005 +ATOM 8 CB ALA A 4 9.892 -2.429 -0.132 0.009 +ATOM 9 CA ALA A 5 8.286 -5.951 1.889 0.028 +ATOM 10 CB ALA A 5 7.583 -5.937 2.124 0.059 +ATOM 11 CA ALA A 6 8.524 -8.098 -1.150 0.007 +ATOM 12 CB ALA A 6 8.102 -8.163 -1.718 0.029 +ATOM 13 CA ALA A 7 11.931 -6.639 -1.680 0.015 +ATOM 14 CB ALA A 7 12.117 -5.888 -1.833 0.070 +ATOM 15 CA ALA A 8 13.045 -7.626 1.798 0.015 +ATOM 16 CB ALA A 8 12.695 -7.400 2.382 0.036 +ATOM 17 CA ALA A 9 12.075 -11.202 1.042 0.010 +ATOM 18 CB ALA A 9 11.398 -11.316 0.976 0.007 +ATOM 19 CA ALA A 10 14.110 -11.219 -2.113 0.004 +ATOM 20 CB ALA A 10 14.033 -10.601 -2.382 0.187 +TER +ATOM 21 CA ALA B 1 16.802 -9.034 -7.809 0.015 +ATOM 22 CB ALA B 1 16.866 -9.149 -8.533 0.034 +ATOM 23 CA ALA B 2 13.208 -7.771 -7.853 0.050 +ATOM 24 CB ALA B 2 12.983 -7.169 -7.577 0.041 +ATOM 25 CA ALA B 3 12.007 -6.388 -11.217 0.025 +ATOM 26 CB ALA B 3 11.711 -6.486 -11.857 0.085 +ATOM 27 CA ALA B 4 8.613 -5.031 -9.960 0.039 +ATOM 28 CB ALA B 4 7.945 -4.972 -9.612 0.115 +ATOM 29 CA ALA B 5 9.079 -1.204 -9.741 0.011 +ATOM 30 CB ALA B 5 8.442 -0.871 -9.608 0.089 +ATOM 31 CA ALA B 6 10.782 -1.744 -6.385 0.002 +ATOM 32 CB ALA B 6 11.062 -2.406 -6.054 0.020 +ATOM 33 CA ALA B 7 14.075 -2.709 -8.100 0.010 +ATOM 34 CB ALA B 7 13.773 -3.229 -8.543 0.077 +ATOM 35 CA ALA B 8 13.836 0.590 -9.904 0.054 +ATOM 36 CB ALA B 8 13.414 1.029 -10.344 0.074 +ATOM 37 CA ALA B 9 13.654 2.563 -6.682 0.002 +ATOM 38 CB ALA B 9 13.317 1.961 -6.472 0.012 +ATOM 39 CA ALA B 10 17.365 2.157 -6.281 0.000 +ATOM 40 CB ALA B 10 17.156 1.562 -5.758 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5610.60 ENERGY -2.93375E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.050 +ATOM 2 CB ALA A 1 4.222 0.222 0.514 0.054 +ATOM 3 CA ALA A 2 4.006 -3.797 0.000 0.014 +ATOM 4 CB ALA A 2 3.429 -4.211 -0.198 0.091 +ATOM 5 CA ALA A 3 6.808 -3.513 -2.554 0.028 +ATOM 6 CB ALA A 3 7.097 -3.341 -3.219 0.055 +ATOM 7 CA ALA A 4 9.336 -3.112 0.238 0.007 +ATOM 8 CB ALA A 4 9.443 -2.518 0.723 0.062 +ATOM 9 CA ALA A 5 7.766 -5.915 2.208 0.008 +ATOM 10 CB ALA A 5 7.165 -5.589 2.501 0.116 +ATOM 11 CA ALA A 6 7.841 -8.364 -0.725 0.012 +ATOM 12 CB ALA A 6 7.278 -8.591 -1.144 0.024 +ATOM 13 CA ALA A 7 11.069 -6.705 -1.924 0.018 +ATOM 14 CB ALA A 7 10.949 -6.068 -2.256 0.032 +ATOM 15 CA ALA A 8 12.863 -7.990 1.174 0.024 +ATOM 16 CB ALA A 8 13.100 -7.587 1.708 0.029 +ATOM 17 CA ALA A 9 10.875 -11.274 1.071 0.040 +ATOM 18 CB ALA A 9 10.113 -11.279 0.787 0.016 +ATOM 19 CA ALA A 10 12.785 -12.276 -2.014 0.015 +ATOM 20 CB ALA A 10 12.469 -11.867 -2.517 0.020 +TER +ATOM 21 CA ALA B 1 15.512 -9.782 -6.482 0.014 +ATOM 22 CB ALA B 1 16.045 -10.306 -6.747 0.058 +ATOM 23 CA ALA B 2 12.035 -8.161 -6.658 0.010 +ATOM 24 CB ALA B 2 11.576 -7.802 -6.266 0.071 +ATOM 25 CA ALA B 3 11.376 -7.470 -10.381 0.037 +ATOM 26 CB ALA B 3 11.076 -7.586 -11.051 0.065 +ATOM 27 CA ALA B 4 7.948 -5.832 -10.674 0.046 +ATOM 28 CB ALA B 4 7.850 -6.113 -10.069 0.010 +ATOM 29 CA ALA B 5 8.733 -2.099 -10.410 0.012 +ATOM 30 CB ALA B 5 8.786 -1.367 -10.342 0.092 +ATOM 31 CA ALA B 6 10.358 -2.685 -7.047 0.008 +ATOM 32 CB ALA B 6 10.299 -3.319 -7.328 0.040 +ATOM 33 CA ALA B 7 13.876 -2.942 -8.537 0.004 +ATOM 34 CB ALA B 7 13.831 -3.535 -8.909 0.027 +ATOM 35 CA ALA B 8 12.955 -0.278 -11.154 0.007 +ATOM 36 CB ALA B 8 12.450 -0.521 -11.600 0.132 +ATOM 37 CA ALA B 9 12.695 2.213 -8.307 0.040 +ATOM 38 CB ALA B 9 12.589 1.677 -7.796 0.037 +ATOM 39 CA ALA B 10 16.069 1.238 -6.870 0.000 +ATOM 40 CB ALA B 10 16.527 0.990 -6.316 0.016 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5620.60 ENERGY -2.39449E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.055 +ATOM 2 CB ALA A 1 4.265 0.188 0.597 0.024 +ATOM 3 CA ALA A 2 4.013 -3.765 0.000 0.006 +ATOM 4 CB ALA A 2 4.173 -4.462 -0.059 0.056 +ATOM 5 CA ALA A 3 6.269 -3.817 -3.096 0.008 +ATOM 6 CB ALA A 3 6.211 -3.594 -3.755 0.036 +ATOM 7 CA ALA A 4 9.251 -3.066 -0.923 0.018 +ATOM 8 CB ALA A 4 9.449 -2.722 -0.384 0.005 +ATOM 9 CA ALA A 5 8.151 -6.081 1.148 0.006 +ATOM 10 CB ALA A 5 7.537 -6.413 1.458 0.006 +ATOM 11 CA ALA A 6 7.369 -8.150 -1.958 0.010 +ATOM 12 CB ALA A 6 6.778 -7.754 -2.263 0.024 +ATOM 13 CA ALA A 7 10.955 -7.572 -3.044 0.006 +ATOM 14 CB ALA A 7 10.953 -6.880 -3.241 0.027 +ATOM 15 CA ALA A 8 11.892 -8.707 0.446 0.044 +ATOM 16 CB ALA A 8 11.784 -8.118 0.885 0.005 +ATOM 17 CA ALA A 9 9.747 -11.803 -0.220 0.006 +ATOM 18 CB ALA A 9 8.962 -11.927 -0.220 0.016 +ATOM 19 CA ALA A 10 11.871 -12.591 -3.243 0.001 +ATOM 20 CB ALA A 10 11.265 -12.130 -3.541 0.020 +TER +ATOM 21 CA ALA B 1 14.733 -10.568 -6.209 0.010 +ATOM 22 CB ALA B 1 14.705 -11.247 -5.909 0.035 +ATOM 23 CA ALA B 2 11.703 -8.448 -7.273 0.061 +ATOM 24 CB ALA B 2 11.495 -7.730 -7.252 0.058 +ATOM 25 CA ALA B 3 11.243 -8.489 -11.022 0.004 +ATOM 26 CB ALA B 3 11.071 -9.085 -11.481 0.123 +ATOM 27 CA ALA B 4 8.017 -6.713 -11.309 0.049 +ATOM 28 CB ALA B 4 7.732 -6.702 -10.648 0.132 +ATOM 29 CA ALA B 5 8.171 -2.972 -11.493 0.068 +ATOM 30 CB ALA B 5 7.621 -2.491 -11.633 0.024 +ATOM 31 CA ALA B 6 9.829 -3.228 -8.097 0.007 +ATOM 32 CB ALA B 6 9.726 -3.699 -7.557 0.001 +ATOM 33 CA ALA B 7 13.185 -4.005 -9.802 0.005 +ATOM 34 CB ALA B 7 12.874 -4.611 -9.925 0.009 +ATOM 35 CA ALA B 8 12.510 -1.509 -12.592 0.006 +ATOM 36 CB ALA B 8 12.251 -1.937 -13.168 0.029 +ATOM 37 CA ALA B 9 11.935 1.198 -9.917 0.017 +ATOM 38 CB ALA B 9 11.512 0.582 -9.993 0.071 +ATOM 39 CA ALA B 10 15.578 1.531 -8.787 0.000 +ATOM 40 CB ALA B 10 15.603 2.091 -8.223 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5630.60 ENERGY -3.20769E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.240 0.274 0.522 0.077 +ATOM 3 CA ALA A 2 4.187 -3.731 0.000 0.045 +ATOM 4 CB ALA A 2 3.656 -4.262 -0.034 0.072 +ATOM 5 CA ALA A 3 6.480 -3.642 -3.049 0.043 +ATOM 6 CB ALA A 3 6.564 -3.264 -3.726 0.050 +ATOM 7 CA ALA A 4 9.511 -4.198 -0.817 0.022 +ATOM 8 CB ALA A 4 9.968 -3.890 -0.346 0.050 +ATOM 9 CA ALA A 5 7.452 -6.491 1.361 0.002 +ATOM 10 CB ALA A 5 6.791 -6.365 1.617 0.018 +ATOM 11 CA ALA A 6 7.100 -9.156 -1.303 0.031 +ATOM 12 CB ALA A 6 6.580 -9.215 -1.850 0.070 +ATOM 13 CA ALA A 7 10.708 -8.648 -2.228 0.029 +ATOM 14 CB ALA A 7 11.065 -8.021 -2.268 0.009 +ATOM 15 CA ALA A 8 11.628 -9.198 1.418 0.001 +ATOM 16 CB ALA A 8 11.516 -8.780 2.001 0.030 +ATOM 17 CA ALA A 9 9.404 -12.335 1.602 0.017 +ATOM 18 CB ALA A 9 8.827 -11.895 1.429 0.065 +ATOM 19 CA ALA A 10 11.760 -14.324 -0.582 0.022 +ATOM 20 CB ALA A 10 11.987 -14.532 -1.237 0.008 +TER +ATOM 21 CA ALA B 1 15.718 -13.627 -5.092 0.024 +ATOM 22 CB ALA B 1 16.317 -14.116 -4.891 0.102 +ATOM 23 CA ALA B 2 12.581 -12.310 -6.587 0.024 +ATOM 24 CB ALA B 2 12.374 -11.540 -6.559 0.110 +ATOM 25 CA ALA B 3 11.387 -12.162 -10.135 0.018 +ATOM 26 CB ALA B 3 11.286 -12.869 -10.298 0.014 +ATOM 27 CA ALA B 4 8.032 -10.562 -9.413 0.013 +ATOM 28 CB ALA B 4 7.863 -10.431 -8.698 0.150 +ATOM 29 CA ALA B 5 7.917 -7.339 -11.323 0.011 +ATOM 30 CB ALA B 5 7.304 -7.464 -11.678 0.047 +ATOM 31 CA ALA B 6 9.232 -5.323 -8.362 0.025 +ATOM 32 CB ALA B 6 9.330 -5.585 -7.727 0.007 +ATOM 33 CA ALA B 7 12.914 -6.115 -9.105 0.030 +ATOM 34 CB ALA B 7 12.935 -6.793 -8.861 0.015 +ATOM 35 CA ALA B 8 12.423 -5.411 -12.784 0.006 +ATOM 36 CB ALA B 8 12.289 -6.056 -13.193 0.014 +ATOM 37 CA ALA B 9 11.823 -1.749 -11.927 0.013 +ATOM 38 CB ALA B 9 11.223 -2.179 -11.666 0.045 +ATOM 39 CA ALA B 10 15.515 -0.913 -11.192 0.000 +ATOM 40 CB ALA B 10 16.103 -0.716 -11.560 0.160 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5640.05 ENERGY -2.44928E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.260 0.134 0.494 0.017 +ATOM 3 CA ALA A 2 3.856 -3.756 0.000 0.019 +ATOM 4 CB ALA A 2 3.444 -4.266 0.288 0.066 +ATOM 5 CA ALA A 3 6.290 -4.114 -2.866 0.035 +ATOM 6 CB ALA A 3 6.511 -3.637 -3.276 0.062 +ATOM 7 CA ALA A 4 9.006 -4.380 -0.209 0.013 +ATOM 8 CB ALA A 4 9.182 -3.697 0.022 0.021 +ATOM 9 CA ALA A 5 7.023 -7.156 1.535 0.044 +ATOM 10 CB ALA A 5 6.325 -7.102 1.724 0.002 +ATOM 11 CA ALA A 6 6.581 -9.029 -1.752 0.020 +ATOM 12 CB ALA A 6 6.048 -8.491 -1.837 0.079 +ATOM 13 CA ALA A 7 10.311 -8.527 -2.598 0.002 +ATOM 14 CB ALA A 7 10.592 -8.013 -3.084 0.014 +ATOM 15 CA ALA A 8 10.971 -9.791 0.946 0.007 +ATOM 16 CB ALA A 8 10.765 -9.444 1.579 0.021 +ATOM 17 CA ALA A 9 8.419 -12.576 0.442 0.054 +ATOM 18 CB ALA A 9 7.841 -12.172 0.467 0.021 +ATOM 19 CA ALA A 10 11.057 -14.807 -1.118 0.027 +ATOM 20 CB ALA A 10 11.305 -14.716 -1.792 0.017 +TER +ATOM 21 CA ALA B 1 15.544 -14.972 -5.384 0.002 +ATOM 22 CB ALA B 1 15.953 -15.643 -5.308 0.147 +ATOM 23 CA ALA B 2 12.831 -12.705 -6.812 0.010 +ATOM 24 CB ALA B 2 12.711 -11.931 -6.919 0.146 +ATOM 25 CA ALA B 3 11.300 -12.985 -10.299 0.014 +ATOM 26 CB ALA B 3 11.515 -13.727 -10.549 0.087 +ATOM 27 CA ALA B 4 8.389 -10.582 -9.944 0.007 +ATOM 28 CB ALA B 4 8.808 -10.578 -9.267 0.089 +ATOM 29 CA ALA B 5 7.388 -7.222 -11.408 0.024 +ATOM 30 CB ALA B 5 6.958 -6.833 -11.888 0.165 +ATOM 31 CA ALA B 6 8.298 -5.262 -8.236 0.026 +ATOM 32 CB ALA B 6 8.230 -5.247 -7.466 0.033 +ATOM 33 CA ALA B 7 11.967 -6.115 -8.750 0.008 +ATOM 34 CB ALA B 7 12.243 -6.677 -8.535 0.004 +ATOM 35 CA ALA B 8 11.507 -5.958 -12.563 0.034 +ATOM 36 CB ALA B 8 11.456 -6.684 -12.353 0.049 +ATOM 37 CA ALA B 9 10.755 -2.274 -11.748 0.010 +ATOM 38 CB ALA B 9 10.338 -2.416 -11.161 0.075 +ATOM 39 CA ALA B 10 14.414 -2.072 -12.947 0.000 +ATOM 40 CB ALA B 10 14.712 -2.074 -13.645 0.074 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5650.05 ENERGY -2.86994E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.241 0.564 0.117 0.056 +ATOM 3 CA ALA A 2 4.093 -3.768 0.000 0.007 +ATOM 4 CB ALA A 2 3.681 -4.373 -0.160 0.026 +ATOM 5 CA ALA A 3 6.155 -3.726 -3.171 0.014 +ATOM 6 CB ALA A 3 6.363 -3.149 -3.656 0.033 +ATOM 7 CA ALA A 4 9.225 -4.490 -1.059 0.027 +ATOM 8 CB ALA A 4 9.441 -3.874 -0.767 0.019 +ATOM 9 CA ALA A 5 7.162 -7.117 0.753 0.007 +ATOM 10 CB ALA A 5 6.790 -6.956 1.398 0.099 +ATOM 11 CA ALA A 6 6.293 -8.776 -2.518 0.028 +ATOM 12 CB ALA A 6 5.792 -8.677 -3.083 0.041 +ATOM 13 CA ALA A 7 9.874 -8.152 -3.802 0.002 +ATOM 14 CB ALA A 7 10.191 -7.581 -4.214 0.005 +ATOM 15 CA ALA A 8 11.099 -10.209 -0.872 0.019 +ATOM 16 CB ALA A 8 11.317 -9.957 -0.232 0.063 +ATOM 17 CA ALA A 9 8.336 -12.754 -1.434 0.014 +ATOM 18 CB ALA A 9 7.624 -12.565 -1.366 0.040 +ATOM 19 CA ALA A 10 10.136 -13.921 -4.607 0.040 +ATOM 20 CB ALA A 10 10.125 -13.819 -5.375 0.029 +TER +ATOM 21 CA ALA B 1 14.490 -14.178 -6.413 0.011 +ATOM 22 CB ALA B 1 14.170 -14.598 -5.887 0.015 +ATOM 23 CA ALA B 2 12.370 -11.276 -7.716 0.044 +ATOM 24 CB ALA B 2 12.248 -10.725 -7.290 0.228 +ATOM 25 CA ALA B 3 11.950 -10.448 -11.358 0.022 +ATOM 26 CB ALA B 3 12.058 -10.990 -11.898 0.048 +ATOM 27 CA ALA B 4 8.421 -9.911 -10.055 0.027 +ATOM 28 CB ALA B 4 8.346 -10.414 -9.460 0.016 +ATOM 29 CA ALA B 5 6.993 -6.741 -11.514 0.033 +ATOM 30 CB ALA B 5 6.338 -6.396 -11.717 0.069 +ATOM 31 CA ALA B 6 8.139 -4.778 -8.452 0.002 +ATOM 32 CB ALA B 6 7.879 -4.965 -7.818 0.092 +ATOM 33 CA ALA B 7 11.676 -5.964 -9.308 0.039 +ATOM 34 CB ALA B 7 11.585 -6.621 -9.647 0.026 +ATOM 35 CA ALA B 8 11.291 -5.297 -13.013 0.004 +ATOM 36 CB ALA B 8 10.570 -5.522 -13.246 0.082 +ATOM 37 CA ALA B 9 11.016 -1.534 -12.307 0.001 +ATOM 38 CB ALA B 9 10.350 -1.423 -11.967 0.036 +ATOM 39 CA ALA B 10 14.254 0.127 -13.372 0.000 +ATOM 40 CB ALA B 10 14.406 -0.124 -14.028 0.037 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5660.05 ENERGY -2.74958E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.135 0.612 0.235 0.001 +ATOM 3 CA ALA A 2 3.953 -3.809 0.000 0.007 +ATOM 4 CB ALA A 2 3.392 -4.225 -0.115 0.013 +ATOM 5 CA ALA A 3 5.318 -3.983 -3.499 0.058 +ATOM 6 CB ALA A 3 5.360 -3.474 -4.025 0.004 +ATOM 7 CA ALA A 4 8.752 -4.521 -1.877 0.006 +ATOM 8 CB ALA A 4 9.282 -3.969 -1.758 0.062 +ATOM 9 CA ALA A 5 7.218 -7.202 0.303 0.015 +ATOM 10 CB ALA A 5 6.827 -7.171 0.941 0.274 +ATOM 11 CA ALA A 6 5.476 -8.623 -2.760 0.028 +ATOM 12 CB ALA A 6 5.152 -8.276 -3.320 0.023 +ATOM 13 CA ALA A 7 8.811 -8.513 -4.521 0.036 +ATOM 14 CB ALA A 7 9.205 -7.915 -4.684 0.013 +ATOM 15 CA ALA A 8 10.458 -10.151 -1.577 0.019 +ATOM 16 CB ALA A 8 10.900 -9.931 -0.950 0.020 +ATOM 17 CA ALA A 9 7.756 -12.814 -1.633 0.004 +ATOM 18 CB ALA A 9 7.034 -12.620 -1.577 0.013 +ATOM 19 CA ALA A 10 8.391 -13.575 -5.274 0.015 +ATOM 20 CB ALA A 10 8.649 -13.049 -5.815 0.065 +TER +ATOM 21 CA ALA B 1 14.317 -13.028 -6.670 0.029 +ATOM 22 CB ALA B 1 14.372 -13.544 -7.301 0.055 +ATOM 23 CA ALA B 2 12.026 -10.107 -7.284 0.010 +ATOM 24 CB ALA B 2 12.547 -9.668 -7.216 0.032 +ATOM 25 CA ALA B 3 10.841 -10.690 -10.821 0.012 +ATOM 26 CB ALA B 3 11.431 -11.163 -10.827 0.087 +ATOM 27 CA ALA B 4 7.219 -10.369 -9.704 0.008 +ATOM 28 CB ALA B 4 6.976 -10.233 -9.036 0.070 +ATOM 29 CA ALA B 5 6.863 -7.102 -11.573 0.011 +ATOM 30 CB ALA B 5 6.538 -6.534 -11.925 0.017 +ATOM 31 CA ALA B 6 7.818 -5.313 -8.399 0.027 +ATOM 32 CB ALA B 6 7.129 -5.272 -7.973 0.010 +ATOM 33 CA ALA B 7 11.353 -5.077 -9.708 0.035 +ATOM 34 CB ALA B 7 11.743 -5.654 -9.914 0.029 +ATOM 35 CA ALA B 8 10.006 -4.895 -13.256 0.052 +ATOM 36 CB ALA B 8 9.552 -4.511 -13.763 0.140 +ATOM 37 CA ALA B 9 9.737 -1.068 -12.797 0.020 +ATOM 38 CB ALA B 9 9.052 -0.881 -12.542 0.017 +ATOM 39 CA ALA B 10 13.522 -0.972 -12.815 0.000 +ATOM 40 CB ALA B 10 13.593 -1.308 -12.266 0.065 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5670.05 ENERGY -2.86513E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.124 0.168 0.629 0.008 +ATOM 3 CA ALA A 2 3.824 -3.802 0.000 0.025 +ATOM 4 CB ALA A 2 3.442 -4.405 -0.153 0.011 +ATOM 5 CA ALA A 3 5.453 -3.848 -3.431 0.024 +ATOM 6 CB ALA A 3 5.562 -3.383 -3.943 0.038 +ATOM 7 CA ALA A 4 8.777 -4.437 -1.812 0.004 +ATOM 8 CB ALA A 4 8.900 -3.692 -1.811 0.092 +ATOM 9 CA ALA A 5 7.189 -6.759 0.684 0.006 +ATOM 10 CB ALA A 5 6.556 -7.106 0.981 0.042 +ATOM 11 CA ALA A 6 5.288 -8.524 -2.071 0.007 +ATOM 12 CB ALA A 6 4.717 -8.295 -2.494 0.016 +ATOM 13 CA ALA A 7 8.468 -8.606 -4.169 0.020 +ATOM 14 CB ALA A 7 8.591 -8.071 -4.678 0.079 +ATOM 15 CA ALA A 8 10.032 -11.066 -1.834 0.035 +ATOM 16 CB ALA A 8 10.294 -10.886 -1.205 0.034 +ATOM 17 CA ALA A 9 7.188 -13.456 -2.477 0.007 +ATOM 18 CB ALA A 9 6.465 -13.378 -2.364 0.037 +ATOM 19 CA ALA A 10 8.576 -14.108 -5.970 0.052 +ATOM 20 CB ALA A 10 8.570 -13.570 -6.483 0.073 +TER +ATOM 21 CA ALA B 1 14.196 -12.084 -7.052 0.007 +ATOM 22 CB ALA B 1 14.772 -12.392 -7.326 0.007 +ATOM 23 CA ALA B 2 12.233 -9.091 -8.263 0.015 +ATOM 24 CB ALA B 2 12.279 -8.354 -8.250 0.041 +ATOM 25 CA ALA B 3 10.855 -9.165 -11.774 0.016 +ATOM 26 CB ALA B 3 10.510 -9.136 -12.482 0.108 +ATOM 27 CA ALA B 4 7.355 -9.358 -10.427 0.032 +ATOM 28 CB ALA B 4 7.772 -9.307 -9.824 0.041 +ATOM 29 CA ALA B 5 6.317 -5.937 -11.764 0.021 +ATOM 30 CB ALA B 5 5.657 -5.581 -11.924 0.121 +ATOM 31 CA ALA B 6 8.271 -4.155 -8.953 0.025 +ATOM 32 CB ALA B 6 8.312 -4.486 -8.224 0.054 +ATOM 33 CA ALA B 7 11.521 -4.430 -10.802 0.085 +ATOM 34 CB ALA B 7 11.895 -4.822 -11.296 0.031 +ATOM 35 CA ALA B 8 9.652 -2.655 -13.710 0.017 +ATOM 36 CB ALA B 8 9.224 -2.358 -14.198 0.045 +ATOM 37 CA ALA B 9 9.707 0.408 -11.541 0.014 +ATOM 38 CB ALA B 9 9.487 -0.086 -11.025 0.023 +ATOM 39 CA ALA B 10 12.795 1.716 -13.373 0.000 +ATOM 40 CB ALA B 10 13.398 1.586 -12.903 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5680.05 ENERGY -2.28132E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.038 0.185 0.675 0.087 +ATOM 3 CA ALA A 2 3.872 -3.822 0.000 0.002 +ATOM 4 CB ALA A 2 3.394 -4.404 -0.116 0.010 +ATOM 5 CA ALA A 3 4.935 -3.700 -3.672 0.038 +ATOM 6 CB ALA A 3 4.705 -3.017 -3.823 0.006 +ATOM 7 CA ALA A 4 8.331 -4.864 -2.567 0.027 +ATOM 8 CB ALA A 4 8.980 -4.446 -2.408 0.046 +ATOM 9 CA ALA A 5 6.906 -8.073 -1.225 0.005 +ATOM 10 CB ALA A 5 6.451 -8.582 -1.059 0.136 +ATOM 11 CA ALA A 6 4.937 -8.468 -4.463 0.025 +ATOM 12 CB ALA A 6 4.404 -8.039 -4.673 0.045 +ATOM 13 CA ALA A 7 8.150 -7.785 -6.329 0.006 +ATOM 14 CB ALA A 7 8.007 -7.158 -6.187 0.004 +ATOM 15 CA ALA A 8 9.771 -10.639 -4.369 0.041 +ATOM 16 CB ALA A 8 9.657 -10.969 -3.745 0.045 +ATOM 17 CA ALA A 9 7.061 -13.076 -5.349 0.004 +ATOM 18 CB ALA A 9 6.321 -12.943 -5.330 0.020 +ATOM 19 CA ALA A 10 8.161 -12.989 -8.987 0.062 +ATOM 20 CB ALA A 10 8.437 -12.492 -9.517 0.052 +TER +ATOM 21 CA ALA B 1 14.678 -9.645 -9.937 0.019 +ATOM 22 CB ALA B 1 14.692 -9.626 -10.734 0.027 +ATOM 23 CA ALA B 2 11.887 -6.969 -10.010 0.004 +ATOM 24 CB ALA B 2 11.631 -6.575 -9.391 0.068 +ATOM 25 CA ALA B 3 10.929 -5.960 -13.524 0.020 +ATOM 26 CB ALA B 3 10.607 -6.539 -13.860 0.008 +ATOM 27 CA ALA B 4 7.228 -5.036 -13.123 0.001 +ATOM 28 CB ALA B 4 7.187 -5.730 -12.795 0.016 +ATOM 29 CA ALA B 5 6.275 -1.724 -11.534 0.073 +ATOM 30 CB ALA B 5 5.600 -1.789 -11.171 0.035 +ATOM 31 CA ALA B 6 9.310 -1.929 -9.195 0.043 +ATOM 32 CB ALA B 6 9.981 -1.936 -8.901 0.005 +ATOM 33 CA ALA B 7 11.621 -0.508 -11.853 0.001 +ATOM 34 CB ALA B 7 11.741 -0.655 -12.495 0.098 +ATOM 35 CA ALA B 8 8.750 1.610 -13.301 0.006 +ATOM 36 CB ALA B 8 8.479 1.016 -13.659 0.092 +ATOM 37 CA ALA B 9 9.188 3.718 -10.237 0.031 +ATOM 38 CB ALA B 9 9.476 3.647 -9.491 0.009 +ATOM 39 CA ALA B 10 12.252 5.414 -11.750 0.000 +ATOM 40 CB ALA B 10 12.952 5.413 -11.482 0.009 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5687.14 ENERGY -2.91916E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.210 0.444 0.394 0.013 +ATOM 3 CA ALA A 2 3.967 -3.804 0.000 0.007 +ATOM 4 CB ALA A 2 3.565 -4.254 0.334 0.012 +ATOM 5 CA ALA A 3 4.672 -3.884 -3.724 0.033 +ATOM 6 CB ALA A 3 4.493 -3.386 -4.231 0.008 +ATOM 7 CA ALA A 4 8.167 -5.144 -3.042 0.023 +ATOM 8 CB ALA A 4 8.667 -4.915 -2.544 0.010 +ATOM 9 CA ALA A 5 6.668 -8.539 -2.022 0.035 +ATOM 10 CB ALA A 5 6.057 -8.442 -1.573 0.084 +ATOM 11 CA ALA A 6 4.636 -8.466 -5.183 0.037 +ATOM 12 CB ALA A 6 4.145 -7.980 -5.274 0.072 +ATOM 13 CA ALA A 7 7.832 -7.834 -7.125 0.005 +ATOM 14 CB ALA A 7 8.138 -7.396 -6.587 0.144 +ATOM 15 CA ALA A 8 9.701 -10.339 -4.888 0.004 +ATOM 16 CB ALA A 8 9.770 -9.892 -4.346 0.022 +ATOM 17 CA ALA A 9 6.964 -12.889 -5.486 0.011 +ATOM 18 CB ALA A 9 6.273 -12.745 -5.260 0.074 +ATOM 19 CA ALA A 10 7.831 -12.764 -9.194 0.036 +ATOM 20 CB ALA A 10 7.731 -12.250 -9.677 0.013 +TER +ATOM 21 CA ALA B 1 13.762 -9.496 -9.998 0.034 +ATOM 22 CB ALA B 1 13.630 -10.245 -10.265 0.061 +ATOM 23 CA ALA B 2 11.157 -6.812 -10.857 0.038 +ATOM 24 CB ALA B 2 10.843 -6.380 -10.425 0.036 +ATOM 25 CA ALA B 3 11.088 -4.351 -13.749 0.027 +ATOM 26 CB ALA B 3 10.998 -4.774 -14.380 0.145 +ATOM 27 CA ALA B 4 7.304 -4.191 -12.913 0.009 +ATOM 28 CB ALA B 4 6.866 -4.706 -12.566 0.018 +ATOM 29 CA ALA B 5 6.550 -1.040 -11.008 0.007 +ATOM 30 CB ALA B 5 6.154 -0.937 -10.385 0.052 +ATOM 31 CA ALA B 6 10.066 -1.089 -9.412 0.009 +ATOM 32 CB ALA B 6 9.805 -1.783 -9.266 0.116 +ATOM 33 CA ALA B 7 11.585 0.084 -12.736 0.001 +ATOM 34 CB ALA B 7 11.761 -0.528 -13.079 0.065 +ATOM 35 CA ALA B 8 8.504 2.154 -13.435 0.008 +ATOM 36 CB ALA B 8 7.924 1.918 -13.055 0.019 +ATOM 37 CA ALA B 9 9.210 4.387 -10.447 0.062 +ATOM 38 CB ALA B 9 9.035 4.514 -9.718 0.016 +ATOM 39 CA ALA B 10 12.547 5.545 -11.936 0.000 +ATOM 40 CB ALA B 10 12.940 5.406 -11.298 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5697.14 ENERGY -2.56326E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.264 0.400 0.445 0.039 +ATOM 3 CA ALA A 2 4.065 -3.804 0.000 0.031 +ATOM 4 CB ALA A 2 3.555 -4.348 -0.138 0.006 +ATOM 5 CA ALA A 3 4.967 -4.088 -3.658 0.006 +ATOM 6 CB ALA A 3 5.057 -3.578 -4.162 0.025 +ATOM 7 CA ALA A 4 8.425 -5.398 -2.780 0.019 +ATOM 8 CB ALA A 4 9.008 -5.159 -2.399 0.051 +ATOM 9 CA ALA A 5 6.807 -8.212 -0.876 0.005 +ATOM 10 CB ALA A 5 6.113 -8.341 -0.588 0.098 +ATOM 11 CA ALA A 6 4.847 -9.275 -4.001 0.018 +ATOM 12 CB ALA A 6 4.328 -8.782 -3.818 0.015 +ATOM 13 CA ALA A 7 8.152 -8.648 -5.886 0.019 +ATOM 14 CB ALA A 7 8.448 -7.999 -5.795 0.037 +ATOM 15 CA ALA A 8 10.047 -10.600 -3.147 0.093 +ATOM 16 CB ALA A 8 10.223 -10.191 -2.563 0.006 +ATOM 17 CA ALA A 9 7.802 -13.656 -3.889 0.027 +ATOM 18 CB ALA A 9 7.068 -13.579 -4.114 0.027 +ATOM 19 CA ALA A 10 9.438 -14.310 -7.270 0.007 +ATOM 20 CB ALA A 10 9.313 -14.458 -7.976 0.030 +TER +ATOM 21 CA ALA B 1 14.503 -10.529 -10.370 0.011 +ATOM 22 CB ALA B 1 14.651 -11.064 -10.813 0.096 +ATOM 23 CA ALA B 2 11.420 -8.274 -10.618 0.044 +ATOM 24 CB ALA B 2 11.597 -7.787 -10.058 0.028 +ATOM 25 CA ALA B 3 10.747 -6.143 -13.657 0.004 +ATOM 26 CB ALA B 3 10.575 -6.444 -14.274 0.020 +ATOM 27 CA ALA B 4 7.438 -4.909 -12.325 0.035 +ATOM 28 CB ALA B 4 7.266 -5.333 -11.777 0.107 +ATOM 29 CA ALA B 5 7.231 -1.581 -10.619 0.013 +ATOM 30 CB ALA B 5 6.649 -1.206 -10.212 0.026 +ATOM 31 CA ALA B 6 10.848 -1.972 -9.434 0.004 +ATOM 32 CB ALA B 6 10.411 -2.302 -8.878 0.028 +ATOM 33 CA ALA B 7 11.989 -1.540 -13.027 0.007 +ATOM 34 CB ALA B 7 12.082 -2.264 -13.220 0.124 +ATOM 35 CA ALA B 8 9.005 0.721 -13.848 0.035 +ATOM 36 CB ALA B 8 8.384 0.233 -13.984 0.039 +ATOM 37 CA ALA B 9 10.180 3.117 -11.176 0.074 +ATOM 38 CB ALA B 9 10.070 2.573 -10.663 0.010 +ATOM 39 CA ALA B 10 13.420 3.004 -13.020 0.000 +ATOM 40 CB ALA B 10 13.890 3.600 -13.177 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5707.14 ENERGY -3.01676E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.122 0.420 0.497 0.027 +ATOM 3 CA ALA A 2 3.612 -3.779 0.000 0.007 +ATOM 4 CB ALA A 2 3.154 -4.279 -0.183 0.034 +ATOM 5 CA ALA A 3 5.224 -4.011 -3.418 0.002 +ATOM 6 CB ALA A 3 5.168 -3.502 -3.987 0.006 +ATOM 7 CA ALA A 4 8.668 -4.144 -1.886 0.010 +ATOM 8 CB ALA A 4 8.958 -3.421 -1.890 0.034 +ATOM 9 CA ALA A 5 7.509 -6.908 0.489 0.020 +ATOM 10 CB ALA A 5 7.064 -6.743 1.009 0.051 +ATOM 11 CA ALA A 6 5.541 -8.489 -2.403 0.047 +ATOM 12 CB ALA A 6 4.938 -8.077 -2.557 0.136 +ATOM 13 CA ALA A 7 8.819 -8.969 -4.108 0.007 +ATOM 14 CB ALA A 7 8.778 -8.335 -4.492 0.076 +ATOM 15 CA ALA A 8 10.482 -10.572 -1.052 0.006 +ATOM 16 CB ALA A 8 10.525 -10.603 -0.293 0.004 +ATOM 17 CA ALA A 9 8.344 -13.674 -1.337 0.018 +ATOM 18 CB ALA A 9 7.669 -13.777 -1.551 0.015 +ATOM 19 CA ALA A 10 10.607 -15.152 -4.023 0.026 +ATOM 20 CB ALA A 10 10.232 -15.136 -4.701 0.032 +TER +ATOM 21 CA ALA B 1 14.433 -10.822 -9.679 0.004 +ATOM 22 CB ALA B 1 14.814 -11.211 -10.098 0.062 +ATOM 23 CA ALA B 2 11.291 -8.899 -10.472 0.042 +ATOM 24 CB ALA B 2 10.870 -8.520 -9.948 0.012 +ATOM 25 CA ALA B 3 9.087 -7.585 -13.253 0.092 +ATOM 26 CB ALA B 3 8.929 -7.737 -14.012 0.123 +ATOM 27 CA ALA B 4 6.693 -6.392 -10.559 0.010 +ATOM 28 CB ALA B 4 6.973 -6.833 -10.011 0.018 +ATOM 29 CA ALA B 5 7.614 -2.748 -10.922 0.012 +ATOM 30 CB ALA B 5 7.260 -2.142 -10.654 0.074 +ATOM 31 CA ALA B 6 10.835 -2.944 -8.971 0.007 +ATOM 32 CB ALA B 6 10.355 -3.275 -8.484 0.123 +ATOM 33 CA ALA B 7 12.670 -3.585 -12.259 0.006 +ATOM 34 CB ALA B 7 12.855 -4.167 -12.749 0.056 +ATOM 35 CA ALA B 8 10.147 -1.450 -14.181 0.017 +ATOM 36 CB ALA B 8 9.937 -2.112 -14.213 0.034 +ATOM 37 CA ALA B 9 11.511 1.667 -12.361 0.019 +ATOM 38 CB ALA B 9 11.626 1.759 -11.655 0.082 +ATOM 39 CA ALA B 10 15.102 0.770 -13.310 0.000 +ATOM 40 CB ALA B 10 15.447 1.335 -13.547 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5717.14 ENERGY -3.70397E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.271 0.511 0.247 0.020 +ATOM 3 CA ALA A 2 3.951 -3.780 0.000 0.005 +ATOM 4 CB ALA A 2 3.427 -4.218 0.226 0.004 +ATOM 5 CA ALA A 3 5.166 -3.945 -3.629 0.017 +ATOM 6 CB ALA A 3 5.087 -3.552 -4.303 0.020 +ATOM 7 CA ALA A 4 8.792 -3.801 -2.500 0.010 +ATOM 8 CB ALA A 4 9.304 -3.299 -2.232 0.025 +ATOM 9 CA ALA A 5 8.044 -6.246 0.311 0.008 +ATOM 10 CB ALA A 5 7.509 -6.174 0.753 0.024 +ATOM 11 CA ALA A 6 6.646 -8.676 -2.094 0.029 +ATOM 12 CB ALA A 6 6.055 -8.451 -2.549 0.087 +ATOM 13 CA ALA A 7 9.679 -8.007 -4.218 0.024 +ATOM 14 CB ALA A 7 9.503 -7.314 -4.442 0.104 +ATOM 15 CA ALA A 8 12.052 -9.580 -1.646 0.022 +ATOM 16 CB ALA A 8 12.000 -9.431 -0.890 0.029 +ATOM 17 CA ALA A 9 9.413 -12.294 -0.988 0.042 +ATOM 18 CB ALA A 9 8.749 -12.060 -0.915 0.084 +ATOM 19 CA ALA A 10 10.892 -14.529 -3.641 0.032 +ATOM 20 CB ALA A 10 10.398 -14.859 -4.037 0.006 +TER +ATOM 21 CA ALA B 1 13.916 -10.154 -9.163 0.064 +ATOM 22 CB ALA B 1 13.938 -10.814 -9.559 0.015 +ATOM 23 CA ALA B 2 10.868 -7.896 -9.324 0.055 +ATOM 24 CB ALA B 2 10.469 -7.261 -9.173 0.200 +ATOM 25 CA ALA B 3 9.222 -7.163 -12.739 0.015 +ATOM 26 CB ALA B 3 9.390 -7.628 -13.193 0.060 +ATOM 27 CA ALA B 4 6.365 -5.319 -11.086 0.058 +ATOM 28 CB ALA B 4 6.094 -5.845 -10.623 0.057 +ATOM 29 CA ALA B 5 7.716 -1.807 -11.801 0.012 +ATOM 30 CB ALA B 5 7.371 -1.180 -11.716 0.016 +ATOM 31 CA ALA B 6 10.472 -2.307 -9.172 0.031 +ATOM 32 CB ALA B 6 10.270 -2.719 -8.546 0.045 +ATOM 33 CA ALA B 7 12.581 -3.745 -11.953 0.015 +ATOM 34 CB ALA B 7 12.514 -4.289 -12.440 0.071 +ATOM 35 CA ALA B 8 11.588 -1.011 -14.329 0.052 +ATOM 36 CB ALA B 8 10.807 -0.888 -14.310 0.039 +ATOM 37 CA ALA B 9 13.195 1.421 -11.879 0.077 +ATOM 38 CB ALA B 9 13.371 1.553 -11.193 0.044 +ATOM 39 CA ALA B 10 16.670 0.190 -12.820 0.000 +ATOM 40 CB ALA B 10 17.231 0.354 -13.257 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5727.14 ENERGY -3.69353E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.265 0.225 0.523 0.092 +ATOM 3 CA ALA A 2 3.641 -3.804 0.000 0.010 +ATOM 4 CB ALA A 2 3.346 -4.278 0.410 0.010 +ATOM 5 CA ALA A 3 4.918 -3.984 -3.632 0.001 +ATOM 6 CB ALA A 3 4.496 -3.664 -4.059 0.059 +ATOM 7 CA ALA A 4 8.409 -2.903 -2.529 0.030 +ATOM 8 CB ALA A 4 8.690 -2.299 -2.317 0.032 +ATOM 9 CA ALA A 5 8.386 -5.864 -0.140 0.011 +ATOM 10 CB ALA A 5 7.885 -5.998 0.453 0.056 +ATOM 11 CA ALA A 6 7.147 -8.056 -2.966 0.009 +ATOM 12 CB ALA A 6 6.561 -8.169 -3.388 0.065 +ATOM 13 CA ALA A 7 9.447 -6.249 -5.355 0.006 +ATOM 14 CB ALA A 7 9.637 -5.661 -5.756 0.068 +ATOM 15 CA ALA A 8 12.260 -7.226 -3.048 0.055 +ATOM 16 CB ALA A 8 12.076 -6.788 -2.444 0.064 +ATOM 17 CA ALA A 9 11.054 -10.787 -2.719 0.061 +ATOM 18 CB ALA A 9 10.632 -10.418 -2.246 0.042 +ATOM 19 CA ALA A 10 10.610 -11.248 -6.481 0.027 +ATOM 20 CB ALA A 10 10.137 -11.453 -7.038 0.062 +TER +ATOM 21 CA ALA B 1 12.798 -7.016 -9.646 0.010 +ATOM 22 CB ALA B 1 13.019 -7.397 -10.261 0.026 +ATOM 23 CA ALA B 2 9.650 -4.956 -10.023 0.010 +ATOM 24 CB ALA B 2 9.742 -4.253 -9.895 0.072 +ATOM 25 CA ALA B 3 8.411 -3.312 -13.313 0.021 +ATOM 26 CB ALA B 3 8.258 -3.663 -13.933 0.111 +ATOM 27 CA ALA B 4 5.727 -1.363 -11.414 0.016 +ATOM 28 CB ALA B 4 5.560 -1.902 -10.924 0.046 +ATOM 29 CA ALA B 5 7.758 1.793 -11.696 0.034 +ATOM 30 CB ALA B 5 7.426 2.490 -11.765 0.245 +ATOM 31 CA ALA B 6 9.970 0.687 -8.837 0.025 +ATOM 32 CB ALA B 6 9.970 0.187 -8.256 0.088 +ATOM 33 CA ALA B 7 12.572 -0.588 -11.265 0.042 +ATOM 34 CB ALA B 7 12.276 -0.941 -11.866 0.056 +ATOM 35 CA ALA B 8 12.501 2.795 -12.959 0.004 +ATOM 36 CB ALA B 8 12.382 3.534 -13.061 0.073 +ATOM 37 CA ALA B 9 13.735 4.468 -9.708 0.032 +ATOM 38 CB ALA B 9 13.465 4.216 -9.069 0.077 +ATOM 39 CA ALA B 10 17.344 3.454 -10.196 0.000 +ATOM 40 CB ALA B 10 17.876 3.610 -10.677 0.112 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5737.14 ENERGY -3.37865E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.313 0.349 0.385 0.008 +ATOM 3 CA ALA A 2 3.821 -3.842 0.000 0.003 +ATOM 4 CB ALA A 2 3.330 -4.204 0.433 0.036 +ATOM 5 CA ALA A 3 4.527 -3.745 -3.663 0.031 +ATOM 6 CB ALA A 3 4.405 -3.271 -4.205 0.052 +ATOM 7 CA ALA A 4 7.766 -1.903 -2.959 0.022 +ATOM 8 CB ALA A 4 7.833 -1.192 -2.932 0.037 +ATOM 9 CA ALA A 5 8.562 -4.328 -0.138 0.020 +ATOM 10 CB ALA A 5 8.144 -4.543 0.500 0.016 +ATOM 11 CA ALA A 6 7.582 -7.246 -2.295 0.001 +ATOM 12 CB ALA A 6 6.879 -7.249 -2.389 0.043 +ATOM 13 CA ALA A 7 9.327 -5.575 -5.232 0.012 +ATOM 14 CB ALA A 7 9.268 -4.962 -5.682 0.031 +ATOM 15 CA ALA A 8 12.438 -5.461 -3.120 0.030 +ATOM 16 CB ALA A 8 12.163 -4.744 -2.853 0.027 +ATOM 17 CA ALA A 9 12.831 -9.275 -2.987 0.057 +ATOM 18 CB ALA A 9 12.501 -9.923 -2.740 0.016 +ATOM 19 CA ALA A 10 11.936 -9.554 -6.649 0.026 +ATOM 20 CB ALA A 10 11.391 -9.603 -7.113 0.085 +TER +ATOM 21 CA ALA B 1 11.639 -6.719 -11.284 0.050 +ATOM 22 CB ALA B 1 11.494 -7.385 -11.637 0.113 +ATOM 23 CA ALA B 2 9.482 -3.606 -11.156 0.001 +ATOM 24 CB ALA B 2 9.597 -3.043 -10.738 0.031 +ATOM 25 CA ALA B 3 8.492 -1.778 -14.383 0.003 +ATOM 26 CB ALA B 3 8.138 -2.165 -14.928 0.029 +ATOM 27 CA ALA B 4 6.295 0.738 -12.528 0.021 +ATOM 28 CB ALA B 4 5.819 0.761 -11.920 0.055 +ATOM 29 CA ALA B 5 8.584 3.780 -12.035 0.053 +ATOM 30 CB ALA B 5 8.576 4.439 -12.084 0.072 +ATOM 31 CA ALA B 6 10.409 2.043 -9.110 0.019 +ATOM 32 CB ALA B 6 10.272 1.392 -8.780 0.080 +ATOM 33 CA ALA B 7 12.560 0.535 -11.916 0.010 +ATOM 34 CB ALA B 7 12.238 -0.060 -12.191 0.045 +ATOM 35 CA ALA B 8 13.953 3.958 -12.782 0.006 +ATOM 36 CB ALA B 8 13.644 4.385 -13.296 0.098 +ATOM 37 CA ALA B 9 13.458 5.111 -9.203 0.062 +ATOM 38 CB ALA B 9 13.235 5.282 -8.495 0.024 +ATOM 39 CA ALA B 10 16.769 3.469 -8.216 0.000 +ATOM 40 CB ALA B 10 16.990 3.288 -8.905 0.102 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5746.08 ENERGY -2.55742E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.127 0.543 0.434 0.027 +ATOM 3 CA ALA A 2 3.962 -3.783 0.000 0.004 +ATOM 4 CB ALA A 2 3.508 -4.336 -0.026 0.089 +ATOM 5 CA ALA A 3 3.931 -3.911 -3.753 0.018 +ATOM 6 CB ALA A 3 3.370 -3.928 -4.280 0.038 +ATOM 7 CA ALA A 4 7.014 -1.645 -3.899 0.002 +ATOM 8 CB ALA A 4 6.986 -0.924 -4.207 0.071 +ATOM 9 CA ALA A 5 8.640 -3.775 -1.182 0.001 +ATOM 10 CB ALA A 5 8.293 -3.319 -0.734 0.029 +ATOM 11 CA ALA A 6 7.993 -6.888 -3.171 0.010 +ATOM 12 CB ALA A 6 7.247 -6.788 -3.148 0.043 +ATOM 13 CA ALA A 7 9.543 -5.195 -6.147 0.002 +ATOM 14 CB ALA A 7 9.341 -4.728 -6.590 0.034 +ATOM 15 CA ALA A 8 12.686 -4.396 -4.231 0.007 +ATOM 16 CB ALA A 8 13.126 -3.965 -3.737 0.062 +ATOM 17 CA ALA A 9 13.027 -8.119 -3.631 0.010 +ATOM 18 CB ALA A 9 12.535 -8.631 -3.284 0.204 +ATOM 19 CA ALA A 10 13.567 -8.757 -7.354 0.020 +ATOM 20 CB ALA A 10 13.290 -8.548 -8.053 0.009 +TER +ATOM 21 CA ALA B 1 9.756 -6.208 -13.144 0.019 +ATOM 22 CB ALA B 1 9.103 -6.218 -12.804 0.083 +ATOM 23 CA ALA B 2 9.132 -2.475 -12.769 0.024 +ATOM 24 CB ALA B 2 9.667 -2.095 -12.484 0.027 +ATOM 25 CA ALA B 3 9.297 -0.085 -15.668 0.087 +ATOM 26 CB ALA B 3 9.298 -0.356 -16.369 0.041 +ATOM 27 CA ALA B 4 6.598 2.114 -14.280 0.007 +ATOM 28 CB ALA B 4 6.398 1.748 -13.639 0.086 +ATOM 29 CA ALA B 5 9.160 4.498 -12.878 0.006 +ATOM 30 CB ALA B 5 9.175 5.182 -12.549 0.003 +ATOM 31 CA ALA B 6 10.414 1.932 -10.307 0.006 +ATOM 32 CB ALA B 6 10.061 1.369 -10.056 0.073 +ATOM 33 CA ALA B 7 13.416 0.960 -12.360 0.041 +ATOM 34 CB ALA B 7 13.102 0.537 -12.919 0.025 +ATOM 35 CA ALA B 8 13.860 4.651 -13.094 0.019 +ATOM 36 CB ALA B 8 13.363 4.849 -13.556 0.025 +ATOM 37 CA ALA B 9 13.952 5.539 -9.391 0.020 +ATOM 38 CB ALA B 9 13.508 5.612 -8.840 0.132 +ATOM 39 CA ALA B 10 16.009 2.733 -7.904 0.000 +ATOM 40 CB ALA B 10 16.684 2.655 -8.310 0.031 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5756.08 ENERGY -2.68676E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.195 0.487 0.471 0.101 +ATOM 3 CA ALA A 2 4.237 -3.794 0.000 0.003 +ATOM 4 CB ALA A 2 3.821 -4.332 0.231 0.068 +ATOM 5 CA ALA A 3 3.601 -4.015 -3.706 0.011 +ATOM 6 CB ALA A 3 2.971 -4.318 -3.870 0.007 +ATOM 7 CA ALA A 4 6.255 -1.334 -4.287 0.062 +ATOM 8 CB ALA A 4 6.546 -0.648 -4.282 0.010 +ATOM 9 CA ALA A 5 8.662 -3.260 -2.111 0.081 +ATOM 10 CB ALA A 5 8.576 -3.505 -1.501 0.007 +ATOM 11 CA ALA A 6 8.041 -6.284 -4.324 0.048 +ATOM 12 CB ALA A 6 7.512 -6.762 -4.499 0.085 +ATOM 13 CA ALA A 7 8.832 -4.103 -7.354 0.022 +ATOM 14 CB ALA A 7 8.416 -3.484 -7.463 0.086 +ATOM 15 CA ALA A 8 12.093 -2.886 -5.815 0.015 +ATOM 16 CB ALA A 8 12.498 -2.335 -5.635 0.140 +ATOM 17 CA ALA A 9 12.771 -6.396 -4.551 0.016 +ATOM 18 CB ALA A 9 12.614 -7.045 -4.166 0.049 +ATOM 19 CA ALA A 10 13.790 -7.400 -8.044 0.001 +ATOM 20 CB ALA A 10 13.742 -7.845 -8.662 0.004 +TER +ATOM 21 CA ALA B 1 10.222 -4.023 -13.815 0.033 +ATOM 22 CB ALA B 1 10.156 -4.801 -14.025 0.107 +ATOM 23 CA ALA B 2 8.511 -0.570 -13.762 0.021 +ATOM 24 CB ALA B 2 8.810 -0.070 -13.338 0.020 +ATOM 25 CA ALA B 3 9.931 1.763 -16.369 0.013 +ATOM 26 CB ALA B 3 9.749 1.764 -17.085 0.100 +ATOM 27 CA ALA B 4 7.614 4.512 -15.177 0.013 +ATOM 28 CB ALA B 4 7.267 4.051 -14.640 0.056 +ATOM 29 CA ALA B 5 9.401 6.583 -12.491 0.016 +ATOM 30 CB ALA B 5 9.138 6.761 -11.823 0.012 +ATOM 31 CA ALA B 6 9.759 3.488 -10.281 0.016 +ATOM 32 CB ALA B 6 9.188 3.006 -10.074 0.007 +ATOM 33 CA ALA B 7 12.756 2.205 -12.266 0.023 +ATOM 34 CB ALA B 7 12.871 1.670 -12.807 0.041 +ATOM 35 CA ALA B 8 14.231 5.684 -12.233 0.033 +ATOM 36 CB ALA B 8 14.020 6.343 -12.249 0.061 +ATOM 37 CA ALA B 9 13.499 5.989 -8.487 0.024 +ATOM 38 CB ALA B 9 13.187 5.382 -8.083 0.008 +ATOM 39 CA ALA B 10 16.663 4.775 -6.878 0.000 +ATOM 40 CB ALA B 10 17.346 4.875 -6.759 0.011 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5766.08 ENERGY -1.38996E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.378 0.023 0.556 0.100 +ATOM 3 CA ALA A 2 4.168 -3.798 0.000 0.004 +ATOM 4 CB ALA A 2 3.502 -3.792 0.208 0.005 +ATOM 5 CA ALA A 3 4.309 -3.866 -3.764 0.016 +ATOM 6 CB ALA A 3 3.880 -3.686 -4.390 0.016 +ATOM 7 CA ALA A 4 7.380 -1.752 -3.744 0.007 +ATOM 8 CB ALA A 4 7.756 -1.177 -3.379 0.121 +ATOM 9 CA ALA A 5 9.359 -4.321 -1.796 0.031 +ATOM 10 CB ALA A 5 9.029 -4.708 -1.165 0.101 +ATOM 11 CA ALA A 6 8.809 -6.724 -4.724 0.001 +ATOM 12 CB ALA A 6 8.340 -7.044 -5.082 0.062 +ATOM 13 CA ALA A 7 9.588 -3.967 -7.205 0.032 +ATOM 14 CB ALA A 7 8.893 -3.849 -7.358 0.010 +ATOM 15 CA ALA A 8 12.361 -2.659 -4.902 0.020 +ATOM 16 CB ALA A 8 12.416 -2.011 -4.553 0.010 +ATOM 17 CA ALA A 9 13.982 -6.081 -4.799 0.025 +ATOM 18 CB ALA A 9 14.024 -6.861 -4.719 0.009 +ATOM 19 CA ALA A 10 14.492 -6.249 -8.522 0.015 +ATOM 20 CB ALA A 10 14.244 -6.273 -9.212 0.008 +TER +ATOM 21 CA ALA B 1 10.388 -1.384 -14.733 0.007 +ATOM 22 CB ALA B 1 9.974 -1.726 -14.137 0.036 +ATOM 23 CA ALA B 2 7.967 1.313 -13.525 0.022 +ATOM 24 CB ALA B 2 8.192 1.269 -12.815 0.151 +ATOM 25 CA ALA B 3 10.469 3.935 -14.586 0.019 +ATOM 26 CB ALA B 3 10.784 4.406 -15.065 0.030 +ATOM 27 CA ALA B 4 8.164 6.753 -13.520 0.022 +ATOM 28 CB ALA B 4 7.614 6.247 -13.219 0.058 +ATOM 29 CA ALA B 5 10.323 8.001 -10.689 0.030 +ATOM 30 CB ALA B 5 10.197 8.326 -10.015 0.017 +ATOM 31 CA ALA B 6 9.765 4.773 -8.779 0.003 +ATOM 32 CB ALA B 6 9.377 4.121 -8.937 0.119 +ATOM 33 CA ALA B 7 12.840 3.209 -10.445 0.005 +ATOM 34 CB ALA B 7 12.861 2.545 -10.914 0.038 +ATOM 35 CA ALA B 8 14.682 6.554 -10.397 0.021 +ATOM 36 CB ALA B 8 14.572 7.265 -10.577 0.052 +ATOM 37 CA ALA B 9 13.975 6.704 -6.658 0.027 +ATOM 38 CB ALA B 9 13.252 6.698 -6.569 0.016 +ATOM 39 CA ALA B 10 16.513 4.423 -5.065 0.000 +ATOM 40 CB ALA B 10 16.731 4.163 -5.730 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5776.08 ENERGY -2.31462E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.231 0.228 0.575 0.090 +ATOM 3 CA ALA A 2 3.896 -3.858 0.000 0.010 +ATOM 4 CB ALA A 2 3.726 -4.487 0.399 0.061 +ATOM 5 CA ALA A 3 4.573 -3.929 -3.742 0.008 +ATOM 6 CB ALA A 3 4.005 -3.564 -3.949 0.057 +ATOM 7 CA ALA A 4 7.429 -1.545 -3.261 0.087 +ATOM 8 CB ALA A 4 6.881 -1.090 -3.145 0.015 +ATOM 9 CA ALA A 5 9.164 -3.995 -1.018 0.026 +ATOM 10 CB ALA A 5 8.742 -3.981 -0.410 0.042 +ATOM 11 CA ALA A 6 8.920 -6.513 -3.815 0.006 +ATOM 12 CB ALA A 6 8.606 -7.127 -3.899 0.041 +ATOM 13 CA ALA A 7 9.865 -3.924 -6.344 0.026 +ATOM 14 CB ALA A 7 9.568 -3.297 -6.351 0.075 +ATOM 15 CA ALA A 8 13.036 -3.443 -4.251 0.015 +ATOM 16 CB ALA A 8 12.805 -3.290 -3.568 0.031 +ATOM 17 CA ALA A 9 14.074 -6.996 -5.148 0.010 +ATOM 18 CB ALA A 9 13.329 -7.189 -5.162 0.024 +ATOM 19 CA ALA A 10 15.009 -5.941 -8.662 0.013 +ATOM 20 CB ALA A 10 15.077 -6.508 -9.181 0.030 +TER +ATOM 21 CA ALA B 1 9.215 -1.634 -13.881 0.035 +ATOM 22 CB ALA B 1 9.199 -2.388 -13.841 0.123 +ATOM 23 CA ALA B 2 8.516 1.905 -12.723 0.003 +ATOM 24 CB ALA B 2 8.070 1.855 -12.117 0.087 +ATOM 25 CA ALA B 3 10.554 4.740 -14.188 0.022 +ATOM 26 CB ALA B 3 10.375 4.910 -14.911 0.067 +ATOM 27 CA ALA B 4 8.354 7.550 -12.818 0.005 +ATOM 28 CB ALA B 4 7.886 7.208 -12.349 0.009 +ATOM 29 CA ALA B 5 10.291 8.634 -9.749 0.018 +ATOM 30 CB ALA B 5 10.119 9.400 -9.569 0.030 +ATOM 31 CA ALA B 6 9.136 5.516 -7.972 0.025 +ATOM 32 CB ALA B 6 8.522 5.161 -7.947 0.091 +ATOM 33 CA ALA B 7 12.245 3.523 -9.014 0.017 +ATOM 34 CB ALA B 7 11.891 3.180 -9.601 0.020 +ATOM 35 CA ALA B 8 14.763 6.331 -8.471 0.009 +ATOM 36 CB ALA B 8 14.699 6.992 -8.899 0.028 +ATOM 37 CA ALA B 9 13.465 6.767 -4.946 0.024 +ATOM 38 CB ALA B 9 13.067 6.199 -4.998 0.036 +ATOM 39 CA ALA B 10 16.642 5.196 -3.590 0.000 +ATOM 40 CB ALA B 10 17.358 5.153 -3.884 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5786.08 ENERGY -1.66015E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.244 0.284 0.604 0.031 +ATOM 3 CA ALA A 2 4.479 -3.708 0.000 0.005 +ATOM 4 CB ALA A 2 4.164 -4.349 0.173 0.015 +ATOM 5 CA ALA A 3 4.641 -3.256 -3.829 0.016 +ATOM 6 CB ALA A 3 4.153 -2.926 -4.220 0.029 +ATOM 7 CA ALA A 4 7.699 -1.081 -3.438 0.005 +ATOM 8 CB ALA A 4 7.713 -0.398 -3.089 0.119 +ATOM 9 CA ALA A 5 9.288 -3.248 -0.814 0.013 +ATOM 10 CB ALA A 5 9.459 -3.245 -0.066 0.005 +ATOM 11 CA ALA A 6 8.688 -6.208 -3.064 0.003 +ATOM 12 CB ALA A 6 8.053 -6.453 -3.374 0.028 +ATOM 13 CA ALA A 7 10.341 -4.389 -6.057 0.021 +ATOM 14 CB ALA A 7 10.055 -3.720 -6.309 0.038 +ATOM 15 CA ALA A 8 13.590 -3.844 -4.119 0.015 +ATOM 16 CB ALA A 8 13.244 -3.508 -3.658 0.076 +ATOM 17 CA ALA A 9 14.651 -7.399 -4.631 0.013 +ATOM 18 CB ALA A 9 14.337 -7.984 -4.408 0.057 +ATOM 19 CA ALA A 10 15.043 -6.666 -8.312 0.007 +ATOM 20 CB ALA A 10 15.007 -7.348 -8.708 0.023 +TER +ATOM 21 CA ALA B 1 8.389 -1.956 -13.170 0.010 +ATOM 22 CB ALA B 1 8.093 -2.596 -13.314 0.001 +ATOM 23 CA ALA B 2 9.160 1.671 -12.248 0.010 +ATOM 24 CB ALA B 2 9.340 1.608 -11.561 0.058 +ATOM 25 CA ALA B 3 11.114 3.938 -14.442 0.005 +ATOM 26 CB ALA B 3 11.119 3.472 -15.007 0.091 +ATOM 27 CA ALA B 4 8.641 6.862 -14.492 0.022 +ATOM 28 CB ALA B 4 7.925 6.940 -14.371 0.024 +ATOM 29 CA ALA B 5 10.334 8.301 -11.419 0.011 +ATOM 30 CB ALA B 5 10.387 9.028 -11.128 0.010 +ATOM 31 CA ALA B 6 8.777 5.721 -8.988 0.014 +ATOM 32 CB ALA B 6 8.092 5.393 -8.806 0.011 +ATOM 33 CA ALA B 7 11.911 3.543 -8.819 0.048 +ATOM 34 CB ALA B 7 12.385 3.220 -9.312 0.087 +ATOM 35 CA ALA B 8 14.140 6.518 -8.174 0.015 +ATOM 36 CB ALA B 8 13.995 7.195 -8.356 0.041 +ATOM 37 CA ALA B 9 13.716 6.299 -4.402 0.067 +ATOM 38 CB ALA B 9 13.339 5.842 -4.012 0.033 +ATOM 39 CA ALA B 10 17.307 5.045 -4.171 0.000 +ATOM 40 CB ALA B 10 17.545 4.845 -4.945 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5795.79 ENERGY -1.71884E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.194 0.645 0.207 0.018 +ATOM 3 CA ALA A 2 5.041 -3.609 0.000 0.004 +ATOM 4 CB ALA A 2 5.210 -4.236 -0.004 0.020 +ATOM 5 CA ALA A 3 5.184 -3.581 -3.725 0.020 +ATOM 6 CB ALA A 3 4.604 -3.134 -3.963 0.024 +ATOM 7 CA ALA A 4 8.401 -1.553 -3.528 0.011 +ATOM 8 CB ALA A 4 8.849 -1.105 -3.197 0.022 +ATOM 9 CA ALA A 5 9.832 -4.040 -0.945 0.041 +ATOM 10 CB ALA A 5 9.807 -4.084 -0.238 0.013 +ATOM 11 CA ALA A 6 8.744 -6.916 -3.230 0.039 +ATOM 12 CB ALA A 6 7.969 -6.894 -3.192 0.050 +ATOM 13 CA ALA A 7 10.297 -5.132 -6.038 0.001 +ATOM 14 CB ALA A 7 9.800 -4.614 -6.005 0.018 +ATOM 15 CA ALA A 8 13.213 -4.362 -3.695 0.010 +ATOM 16 CB ALA A 8 13.365 -3.742 -3.304 0.052 +ATOM 17 CA ALA A 9 13.888 -8.104 -3.170 0.033 +ATOM 18 CB ALA A 9 13.403 -8.056 -2.587 0.063 +ATOM 19 CA ALA A 10 14.708 -8.579 -6.847 0.012 +ATOM 20 CB ALA A 10 14.629 -9.051 -7.358 0.082 +TER +ATOM 21 CA ALA B 1 8.492 -3.814 -12.607 0.004 +ATOM 22 CB ALA B 1 8.275 -4.544 -12.893 0.030 +ATOM 23 CA ALA B 2 8.129 -0.037 -12.518 0.041 +ATOM 24 CB ALA B 2 7.645 0.333 -12.091 0.006 +ATOM 25 CA ALA B 3 11.197 1.319 -14.365 0.008 +ATOM 26 CB ALA B 3 11.841 1.063 -14.495 0.007 +ATOM 27 CA ALA B 4 9.184 4.298 -15.431 0.014 +ATOM 28 CB ALA B 4 8.615 3.987 -15.505 0.045 +ATOM 29 CA ALA B 5 10.303 6.999 -12.981 0.008 +ATOM 30 CB ALA B 5 9.960 7.629 -12.866 0.012 +ATOM 31 CA ALA B 6 8.938 4.953 -10.029 0.006 +ATOM 32 CB ALA B 6 8.697 4.301 -10.317 0.055 +ATOM 33 CA ALA B 7 12.232 3.094 -9.653 0.019 +ATOM 34 CB ALA B 7 12.230 2.558 -10.222 0.013 +ATOM 35 CA ALA B 8 14.069 6.171 -8.380 0.036 +ATOM 36 CB ALA B 8 14.059 6.960 -8.541 0.024 +ATOM 37 CA ALA B 9 13.369 5.052 -4.846 0.043 +ATOM 38 CB ALA B 9 12.840 4.588 -4.624 0.074 +ATOM 39 CA ALA B 10 17.132 4.629 -4.577 0.000 +ATOM 40 CB ALA B 10 17.349 4.947 -5.240 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5805.79 ENERGY -2.27637E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.043 +ATOM 2 CB ALA A 1 4.292 0.161 0.520 0.023 +ATOM 3 CA ALA A 2 5.130 -3.527 0.000 0.008 +ATOM 4 CB ALA A 2 4.646 -4.021 0.086 0.025 +ATOM 5 CA ALA A 3 5.531 -3.309 -3.794 0.020 +ATOM 6 CB ALA A 3 5.523 -2.969 -4.437 0.057 +ATOM 7 CA ALA A 4 8.709 -1.470 -3.250 0.000 +ATOM 8 CB ALA A 4 8.980 -0.946 -2.841 0.034 +ATOM 9 CA ALA A 5 9.867 -4.154 -0.866 0.012 +ATOM 10 CB ALA A 5 9.512 -4.492 -0.360 0.036 +ATOM 11 CA ALA A 6 9.067 -6.795 -3.539 0.010 +ATOM 12 CB ALA A 6 8.405 -6.874 -3.832 0.108 +ATOM 13 CA ALA A 7 10.811 -4.527 -6.102 0.025 +ATOM 14 CB ALA A 7 10.399 -3.893 -6.293 0.083 +ATOM 15 CA ALA A 8 13.932 -4.523 -3.968 0.022 +ATOM 16 CB ALA A 8 13.518 -3.980 -3.719 0.006 +ATOM 17 CA ALA A 9 13.459 -8.229 -3.208 0.056 +ATOM 18 CB ALA A 9 12.953 -7.963 -2.646 0.016 +ATOM 19 CA ALA A 10 13.276 -9.202 -6.912 0.017 +ATOM 20 CB ALA A 10 12.680 -9.574 -6.727 0.038 +TER +ATOM 21 CA ALA B 1 8.712 -3.631 -13.314 0.013 +ATOM 22 CB ALA B 1 8.138 -4.079 -12.973 0.045 +ATOM 23 CA ALA B 2 7.877 -0.141 -12.182 0.002 +ATOM 24 CB ALA B 2 8.276 0.366 -11.784 0.141 +ATOM 25 CA ALA B 3 11.061 0.991 -13.906 0.010 +ATOM 26 CB ALA B 3 11.494 0.505 -14.274 0.049 +ATOM 27 CA ALA B 4 9.517 4.237 -14.967 0.017 +ATOM 28 CB ALA B 4 8.786 4.126 -14.761 0.045 +ATOM 29 CA ALA B 5 10.251 7.238 -12.721 0.003 +ATOM 30 CB ALA B 5 10.223 7.931 -12.848 0.011 +ATOM 31 CA ALA B 6 8.979 5.136 -9.792 0.005 +ATOM 32 CB ALA B 6 8.673 4.667 -10.258 0.022 +ATOM 33 CA ALA B 7 12.301 3.417 -9.184 0.032 +ATOM 34 CB ALA B 7 12.374 3.050 -9.713 0.075 +ATOM 35 CA ALA B 8 14.011 6.523 -7.916 0.027 +ATOM 36 CB ALA B 8 13.720 7.099 -8.303 0.045 +ATOM 37 CA ALA B 9 12.984 5.673 -4.315 0.037 +ATOM 38 CB ALA B 9 12.420 5.159 -4.305 0.052 +ATOM 39 CA ALA B 10 16.605 4.620 -3.707 0.000 +ATOM 40 CB ALA B 10 16.970 4.470 -4.377 0.135 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5815.79 ENERGY -1.50290E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.349 0.065 0.516 0.049 +ATOM 3 CA ALA A 2 4.679 -3.709 0.000 0.011 +ATOM 4 CB ALA A 2 4.813 -4.458 -0.186 0.059 +ATOM 5 CA ALA A 3 5.073 -3.645 -3.860 0.003 +ATOM 6 CB ALA A 3 4.733 -3.540 -4.511 0.076 +ATOM 7 CA ALA A 4 8.284 -1.727 -3.500 0.023 +ATOM 8 CB ALA A 4 8.443 -1.052 -3.204 0.083 +ATOM 9 CA ALA A 5 9.430 -4.085 -0.808 0.028 +ATOM 10 CB ALA A 5 9.152 -3.973 -0.146 0.006 +ATOM 11 CA ALA A 6 8.367 -7.084 -2.824 0.006 +ATOM 12 CB ALA A 6 7.667 -6.811 -2.790 0.049 +ATOM 13 CA ALA A 7 10.333 -5.419 -5.714 0.046 +ATOM 14 CB ALA A 7 10.079 -4.756 -5.758 0.042 +ATOM 15 CA ALA A 8 13.491 -5.793 -3.516 0.014 +ATOM 16 CB ALA A 8 13.607 -5.452 -2.837 0.069 +ATOM 17 CA ALA A 9 12.488 -9.170 -2.191 0.008 +ATOM 18 CB ALA A 9 11.807 -9.330 -2.560 0.024 +ATOM 19 CA ALA A 10 12.458 -10.663 -5.742 0.006 +ATOM 20 CB ALA A 10 11.959 -11.133 -6.042 0.028 +TER +ATOM 21 CA ALA B 1 8.991 -5.869 -12.667 0.026 +ATOM 22 CB ALA B 1 8.490 -6.376 -12.476 0.015 +ATOM 23 CA ALA B 2 8.499 -2.243 -11.885 0.020 +ATOM 24 CB ALA B 2 8.958 -2.077 -11.210 0.021 +ATOM 25 CA ALA B 3 10.974 -0.996 -14.621 0.033 +ATOM 26 CB ALA B 3 11.244 -1.651 -14.957 0.005 +ATOM 27 CA ALA B 4 8.641 1.894 -15.524 0.012 +ATOM 28 CB ALA B 4 7.919 1.688 -15.506 0.036 +ATOM 29 CA ALA B 5 10.284 4.733 -13.523 0.011 +ATOM 30 CB ALA B 5 9.905 5.404 -13.775 0.030 +ATOM 31 CA ALA B 6 8.539 3.431 -10.373 0.002 +ATOM 32 CB ALA B 6 7.874 3.152 -10.346 0.050 +ATOM 33 CA ALA B 7 11.439 1.146 -9.603 0.006 +ATOM 34 CB ALA B 7 11.981 0.736 -9.827 0.096 +ATOM 35 CA ALA B 8 13.835 4.115 -9.115 0.017 +ATOM 36 CB ALA B 8 13.573 4.122 -9.824 0.020 +ATOM 37 CA ALA B 9 11.677 4.930 -6.092 0.073 +ATOM 38 CB ALA B 9 11.175 4.361 -6.098 0.041 +ATOM 39 CA ALA B 10 14.820 5.279 -3.979 0.000 +ATOM 40 CB ALA B 10 15.482 5.326 -4.241 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5825.79 ENERGY -2.72134E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.070 +ATOM 2 CB ALA A 1 4.171 0.196 0.648 0.100 +ATOM 3 CA ALA A 2 3.716 -3.784 0.000 0.008 +ATOM 4 CB ALA A 2 3.135 -4.086 0.284 0.072 +ATOM 5 CA ALA A 3 4.196 -3.934 -3.786 0.024 +ATOM 6 CB ALA A 3 3.642 -3.785 -4.225 0.010 +ATOM 7 CA ALA A 4 7.871 -2.958 -3.206 0.014 +ATOM 8 CB ALA A 4 8.124 -2.321 -3.020 0.020 +ATOM 9 CA ALA A 5 8.255 -5.561 -0.469 0.011 +ATOM 10 CB ALA A 5 8.034 -5.165 0.158 0.030 +ATOM 11 CA ALA A 6 7.089 -8.365 -2.660 0.003 +ATOM 12 CB ALA A 6 6.428 -8.443 -3.031 0.029 +ATOM 13 CA ALA A 7 9.500 -7.216 -5.374 0.045 +ATOM 14 CB ALA A 7 9.077 -6.702 -5.634 0.077 +ATOM 15 CA ALA A 8 12.450 -7.338 -3.085 0.040 +ATOM 16 CB ALA A 8 12.797 -6.874 -2.597 0.022 +ATOM 17 CA ALA A 9 11.535 -10.762 -1.783 0.037 +ATOM 18 CB ALA A 9 10.914 -10.924 -2.066 0.007 +ATOM 19 CA ALA A 10 12.585 -12.424 -5.004 0.021 +ATOM 20 CB ALA A 10 11.975 -12.871 -5.265 0.011 +TER +ATOM 21 CA ALA B 1 9.064 -8.710 -12.715 0.017 +ATOM 22 CB ALA B 1 8.823 -9.426 -12.614 0.015 +ATOM 23 CA ALA B 2 7.796 -5.153 -12.185 0.018 +ATOM 24 CB ALA B 2 7.922 -4.830 -11.621 0.022 +ATOM 25 CA ALA B 3 10.101 -3.637 -14.629 0.007 +ATOM 26 CB ALA B 3 10.466 -3.705 -15.274 0.030 +ATOM 27 CA ALA B 4 7.873 -0.643 -15.303 0.019 +ATOM 28 CB ALA B 4 7.267 -0.570 -14.970 0.007 +ATOM 29 CA ALA B 5 9.688 1.793 -13.065 0.039 +ATOM 30 CB ALA B 5 9.888 2.541 -12.984 0.116 +ATOM 31 CA ALA B 6 7.898 0.475 -9.968 0.008 +ATOM 32 CB ALA B 6 7.722 -0.116 -10.244 0.073 +ATOM 33 CA ALA B 7 11.138 -0.897 -8.551 0.005 +ATOM 34 CB ALA B 7 11.080 -1.598 -8.741 0.115 +ATOM 35 CA ALA B 8 12.931 2.349 -9.427 0.032 +ATOM 36 CB ALA B 8 12.838 2.544 -10.167 0.046 +ATOM 37 CA ALA B 9 10.468 4.417 -7.442 0.037 +ATOM 38 CB ALA B 9 9.865 4.131 -7.522 0.042 +ATOM 39 CA ALA B 10 13.065 4.763 -4.684 0.000 +ATOM 40 CB ALA B 10 13.736 4.331 -4.677 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5835.79 ENERGY -1.92078E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 3.791 0.571 0.490 0.010 +ATOM 3 CA ALA A 2 3.805 -3.760 0.000 0.023 +ATOM 4 CB ALA A 2 3.633 -4.482 0.206 0.040 +ATOM 5 CA ALA A 3 4.274 -3.867 -3.780 0.009 +ATOM 6 CB ALA A 3 4.203 -3.241 -4.128 0.038 +ATOM 7 CA ALA A 4 8.080 -3.758 -3.295 0.013 +ATOM 8 CB ALA A 4 8.455 -3.083 -3.156 0.023 +ATOM 9 CA ALA A 5 8.044 -7.036 -1.269 0.012 +ATOM 10 CB ALA A 5 7.930 -7.241 -0.608 0.013 +ATOM 11 CA ALA A 6 6.530 -8.850 -4.245 0.001 +ATOM 12 CB ALA A 6 5.935 -8.567 -4.438 0.135 +ATOM 13 CA ALA A 7 9.110 -7.056 -6.479 0.005 +ATOM 14 CB ALA A 7 8.738 -6.476 -6.692 0.116 +ATOM 15 CA ALA A 8 11.678 -7.564 -3.594 0.016 +ATOM 16 CB ALA A 8 12.004 -7.392 -2.998 0.009 +ATOM 17 CA ALA A 9 10.637 -11.244 -3.684 0.021 +ATOM 18 CB ALA A 9 9.946 -11.398 -4.053 0.059 +ATOM 19 CA ALA A 10 12.417 -11.551 -7.061 0.003 +ATOM 20 CB ALA A 10 12.356 -11.753 -7.786 0.011 +TER +ATOM 21 CA ALA B 1 9.598 -7.246 -14.326 0.033 +ATOM 22 CB ALA B 1 9.170 -7.780 -14.626 0.014 +ATOM 23 CA ALA B 2 7.812 -4.280 -12.614 0.059 +ATOM 24 CB ALA B 2 7.746 -4.187 -11.815 0.031 +ATOM 25 CA ALA B 3 10.517 -1.776 -13.618 0.010 +ATOM 26 CB ALA B 3 11.066 -1.952 -14.162 0.028 +ATOM 27 CA ALA B 4 7.818 0.860 -14.139 0.021 +ATOM 28 CB ALA B 4 7.170 0.595 -14.113 0.006 +ATOM 29 CA ALA B 5 9.399 3.101 -11.575 0.007 +ATOM 30 CB ALA B 5 9.135 3.766 -11.470 0.070 +ATOM 31 CA ALA B 6 7.875 0.899 -8.819 0.028 +ATOM 32 CB ALA B 6 7.798 0.160 -8.597 0.003 +ATOM 33 CA ALA B 7 11.225 -0.406 -7.813 0.016 +ATOM 34 CB ALA B 7 11.507 -1.069 -7.942 0.083 +ATOM 35 CA ALA B 8 12.860 2.937 -8.453 0.057 +ATOM 36 CB ALA B 8 12.925 3.289 -9.211 0.105 +ATOM 37 CA ALA B 9 10.015 4.688 -6.841 0.062 +ATOM 38 CB ALA B 9 9.344 5.037 -6.974 0.075 +ATOM 39 CA ALA B 10 11.078 3.683 -3.332 0.000 +ATOM 40 CB ALA B 10 11.696 3.366 -3.331 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5845.79 ENERGY -3.50945E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.382 0.276 0.383 0.025 +ATOM 3 CA ALA A 2 3.864 -3.847 0.000 0.025 +ATOM 4 CB ALA A 2 3.312 -4.257 0.290 0.001 +ATOM 5 CA ALA A 3 4.819 -3.742 -3.708 0.008 +ATOM 6 CB ALA A 3 4.742 -3.141 -4.182 0.007 +ATOM 7 CA ALA A 4 8.479 -3.018 -2.872 0.018 +ATOM 8 CB ALA A 4 8.650 -2.437 -2.536 0.079 +ATOM 9 CA ALA A 5 8.943 -6.425 -1.243 0.034 +ATOM 10 CB ALA A 5 8.765 -6.568 -0.522 0.104 +ATOM 11 CA ALA A 6 6.711 -7.967 -3.932 0.027 +ATOM 12 CB ALA A 6 6.109 -7.860 -4.311 0.024 +ATOM 13 CA ALA A 7 9.499 -7.164 -6.479 0.025 +ATOM 14 CB ALA A 7 9.660 -6.520 -6.791 0.085 +ATOM 15 CA ALA A 8 11.982 -8.378 -3.872 0.012 +ATOM 16 CB ALA A 8 12.207 -7.825 -3.360 0.055 +ATOM 17 CA ALA A 9 10.712 -11.928 -4.473 0.052 +ATOM 18 CB ALA A 9 10.109 -12.219 -4.290 0.109 +ATOM 19 CA ALA A 10 12.297 -11.852 -7.946 0.014 +ATOM 20 CB ALA A 10 11.836 -12.137 -8.447 0.004 +TER +ATOM 21 CA ALA B 1 10.502 -7.212 -13.596 0.009 +ATOM 22 CB ALA B 1 10.118 -7.617 -14.055 0.077 +ATOM 23 CA ALA B 2 9.050 -4.607 -11.270 0.011 +ATOM 24 CB ALA B 2 8.813 -4.515 -10.596 0.044 +ATOM 25 CA ALA B 3 11.372 -1.932 -12.577 0.069 +ATOM 26 CB ALA B 3 11.681 -2.537 -12.920 0.026 +ATOM 27 CA ALA B 4 8.562 -0.041 -14.222 0.015 +ATOM 28 CB ALA B 4 8.089 -0.581 -14.227 0.037 +ATOM 29 CA ALA B 5 9.086 2.863 -11.854 0.037 +ATOM 30 CB ALA B 5 9.029 3.634 -12.006 0.092 +ATOM 31 CA ALA B 6 7.889 0.868 -8.867 0.005 +ATOM 32 CB ALA B 6 7.877 0.129 -8.897 0.025 +ATOM 33 CA ALA B 7 11.385 -0.288 -8.319 0.033 +ATOM 34 CB ALA B 7 11.802 -0.874 -8.624 0.069 +ATOM 35 CA ALA B 8 12.375 3.327 -7.915 0.088 +ATOM 36 CB ALA B 8 12.210 3.786 -8.426 0.034 +ATOM 37 CA ALA B 9 9.492 3.735 -5.431 0.020 +ATOM 38 CB ALA B 9 8.823 3.571 -5.901 0.159 +ATOM 39 CA ALA B 10 11.769 2.997 -2.436 0.000 +ATOM 40 CB ALA B 10 12.361 2.575 -2.268 0.048 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5855.79 ENERGY -3.05672E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.038 +ATOM 2 CB ALA A 1 4.458 0.319 0.339 0.031 +ATOM 3 CA ALA A 2 3.832 -3.791 0.000 0.009 +ATOM 4 CB ALA A 2 3.263 -3.886 0.448 0.013 +ATOM 5 CA ALA A 3 4.682 -3.733 -3.692 0.052 +ATOM 6 CB ALA A 3 4.434 -3.263 -4.182 0.098 +ATOM 7 CA ALA A 4 8.315 -3.203 -2.799 0.030 +ATOM 8 CB ALA A 4 8.755 -2.563 -2.969 0.022 +ATOM 9 CA ALA A 5 7.984 -5.406 0.310 0.036 +ATOM 10 CB ALA A 5 7.759 -4.854 0.655 0.034 +ATOM 11 CA ALA A 6 6.752 -8.165 -2.064 0.044 +ATOM 12 CB ALA A 6 6.090 -8.112 -2.402 0.032 +ATOM 13 CA ALA A 7 9.242 -7.037 -4.672 0.008 +ATOM 14 CB ALA A 7 9.586 -6.353 -4.728 0.006 +ATOM 15 CA ALA A 8 11.895 -9.129 -3.055 0.032 +ATOM 16 CB ALA A 8 12.396 -8.802 -2.627 0.116 +ATOM 17 CA ALA A 9 9.505 -12.175 -2.662 0.037 +ATOM 18 CB ALA A 9 8.762 -12.143 -2.619 0.028 +ATOM 19 CA ALA A 10 10.217 -13.515 -6.093 0.006 +ATOM 20 CB ALA A 10 9.936 -13.854 -6.676 0.038 +TER +ATOM 21 CA ALA B 1 10.870 -9.344 -11.198 0.019 +ATOM 22 CB ALA B 1 10.179 -9.524 -11.384 0.037 +ATOM 23 CA ALA B 2 9.375 -6.077 -9.964 0.018 +ATOM 24 CB ALA B 2 9.234 -6.248 -9.281 0.085 +ATOM 25 CA ALA B 3 11.572 -3.847 -12.080 0.010 +ATOM 26 CB ALA B 3 11.914 -4.486 -12.215 0.046 +ATOM 27 CA ALA B 4 8.730 -2.726 -14.406 0.026 +ATOM 28 CB ALA B 4 8.375 -3.076 -14.891 0.043 +ATOM 29 CA ALA B 5 7.939 0.354 -12.265 0.002 +ATOM 30 CB ALA B 5 7.786 1.105 -12.468 0.024 +ATOM 31 CA ALA B 6 7.334 -1.989 -9.310 0.025 +ATOM 32 CB ALA B 6 6.916 -2.546 -9.484 0.015 +ATOM 33 CA ALA B 7 10.707 -1.152 -7.838 0.027 +ATOM 34 CB ALA B 7 11.255 -1.431 -8.321 0.010 +ATOM 35 CA ALA B 8 9.985 2.584 -8.110 0.029 +ATOM 36 CB ALA B 8 9.399 2.828 -8.544 0.096 +ATOM 37 CA ALA B 9 8.411 2.428 -4.692 0.004 +ATOM 38 CB ALA B 9 8.287 1.791 -5.080 0.006 +ATOM 39 CA ALA B 10 11.880 2.128 -3.098 0.000 +ATOM 40 CB ALA B 10 12.342 1.509 -3.338 0.065 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5865.74 ENERGY -2.94702E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.254 0.570 0.221 0.123 +ATOM 3 CA ALA A 2 3.985 -3.785 0.000 0.007 +ATOM 4 CB ALA A 2 3.449 -4.233 0.225 0.064 +ATOM 5 CA ALA A 3 5.157 -3.445 -3.577 0.009 +ATOM 6 CB ALA A 3 5.139 -2.809 -3.934 0.021 +ATOM 7 CA ALA A 4 8.775 -3.791 -2.611 0.049 +ATOM 8 CB ALA A 4 9.158 -3.270 -2.358 0.036 +ATOM 9 CA ALA A 5 7.887 -5.887 0.333 0.004 +ATOM 10 CB ALA A 5 7.429 -5.723 0.971 0.106 +ATOM 11 CA ALA A 6 6.133 -8.340 -2.044 0.028 +ATOM 12 CB ALA A 6 5.530 -7.817 -2.031 0.128 +ATOM 13 CA ALA A 7 8.756 -7.666 -4.715 0.016 +ATOM 14 CB ALA A 7 8.975 -7.052 -4.972 0.089 +ATOM 15 CA ALA A 8 11.644 -8.590 -2.352 0.048 +ATOM 16 CB ALA A 8 11.703 -8.438 -1.652 0.078 +ATOM 17 CA ALA A 9 10.241 -12.188 -2.167 0.025 +ATOM 18 CB ALA A 9 9.504 -12.306 -1.990 0.028 +ATOM 19 CA ALA A 10 10.794 -13.162 -5.855 0.011 +ATOM 20 CB ALA A 10 10.556 -13.732 -6.295 0.021 +TER +ATOM 21 CA ALA B 1 10.942 -8.002 -11.814 0.004 +ATOM 22 CB ALA B 1 10.370 -7.946 -12.278 0.037 +ATOM 23 CA ALA B 2 8.491 -5.403 -10.573 0.013 +ATOM 24 CB ALA B 2 8.046 -5.615 -10.090 0.010 +ATOM 25 CA ALA B 3 10.882 -2.624 -11.564 0.045 +ATOM 26 CB ALA B 3 11.283 -2.681 -12.207 0.140 +ATOM 27 CA ALA B 4 8.150 -0.757 -13.404 0.048 +ATOM 28 CB ALA B 4 7.783 -1.289 -13.774 0.081 +ATOM 29 CA ALA B 5 8.124 2.092 -10.901 0.005 +ATOM 30 CB ALA B 5 7.940 2.800 -10.949 0.050 +ATOM 31 CA ALA B 6 6.605 -0.354 -8.420 0.043 +ATOM 32 CB ALA B 6 6.601 -1.032 -8.573 0.032 +ATOM 33 CA ALA B 7 10.109 -0.778 -7.020 0.006 +ATOM 34 CB ALA B 7 10.773 -1.097 -6.664 0.040 +ATOM 35 CA ALA B 8 10.677 2.951 -6.992 0.011 +ATOM 36 CB ALA B 8 10.712 3.616 -7.355 0.017 +ATOM 37 CA ALA B 9 8.469 3.124 -3.898 0.007 +ATOM 38 CB ALA B 9 7.779 2.728 -3.714 0.102 +ATOM 39 CA ALA B 10 11.480 3.473 -1.625 0.000 +ATOM 40 CB ALA B 10 11.946 2.901 -1.717 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5875.74 ENERGY -3.06539E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.056 +ATOM 2 CB ALA A 1 4.363 0.256 0.442 0.009 +ATOM 3 CA ALA A 2 3.980 -3.805 0.000 0.013 +ATOM 4 CB ALA A 2 3.552 -4.394 -0.127 0.000 +ATOM 5 CA ALA A 3 4.363 -3.690 -3.818 0.011 +ATOM 6 CB ALA A 3 4.259 -3.097 -4.252 0.057 +ATOM 7 CA ALA A 4 8.100 -4.139 -3.388 0.035 +ATOM 8 CB ALA A 4 8.554 -3.503 -3.260 0.040 +ATOM 9 CA ALA A 5 7.459 -7.450 -1.628 0.089 +ATOM 10 CB ALA A 5 7.420 -7.728 -0.992 0.076 +ATOM 11 CA ALA A 6 5.841 -8.828 -4.816 0.016 +ATOM 12 CB ALA A 6 5.260 -8.333 -4.667 0.013 +ATOM 13 CA ALA A 7 8.769 -7.370 -6.815 0.054 +ATOM 14 CB ALA A 7 9.225 -6.817 -6.837 0.012 +ATOM 15 CA ALA A 8 11.235 -8.568 -4.162 0.062 +ATOM 16 CB ALA A 8 11.567 -8.383 -3.533 0.037 +ATOM 17 CA ALA A 9 9.613 -11.995 -4.108 0.028 +ATOM 18 CB ALA A 9 8.959 -12.100 -3.882 0.030 +ATOM 19 CA ALA A 10 10.330 -12.325 -7.759 0.032 +ATOM 20 CB ALA A 10 10.434 -12.426 -8.531 0.172 +TER +ATOM 21 CA ALA B 1 10.473 -4.854 -11.529 0.023 +ATOM 22 CB ALA B 1 10.278 -5.108 -12.163 0.115 +ATOM 23 CA ALA B 2 8.052 -2.020 -10.859 0.008 +ATOM 24 CB ALA B 2 7.404 -2.100 -10.470 0.013 +ATOM 25 CA ALA B 3 9.989 1.093 -11.761 0.028 +ATOM 26 CB ALA B 3 9.997 1.452 -12.386 0.020 +ATOM 27 CA ALA B 4 6.991 3.295 -10.935 0.060 +ATOM 28 CB ALA B 4 6.461 2.802 -11.230 0.038 +ATOM 29 CA ALA B 5 7.460 4.587 -7.393 0.036 +ATOM 30 CB ALA B 5 7.130 4.880 -6.743 0.086 +ATOM 31 CA ALA B 6 6.077 1.209 -6.120 0.017 +ATOM 32 CB ALA B 6 5.867 0.641 -6.427 0.012 +ATOM 33 CA ALA B 7 9.537 -0.090 -5.452 0.015 +ATOM 34 CB ALA B 7 9.830 -0.703 -5.873 0.019 +ATOM 35 CA ALA B 8 10.505 3.365 -4.229 0.009 +ATOM 36 CB ALA B 8 10.379 4.057 -4.546 0.003 +ATOM 37 CA ALA B 9 7.675 3.231 -1.608 0.031 +ATOM 38 CB ALA B 9 7.302 2.694 -2.010 0.052 +ATOM 39 CA ALA B 10 10.158 2.844 1.198 0.000 +ATOM 40 CB ALA B 10 10.669 2.536 1.609 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5885.74 ENERGY -3.31510E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.082 0.248 0.604 0.162 +ATOM 3 CA ALA A 2 3.903 -3.776 0.000 0.031 +ATOM 4 CB ALA A 2 3.535 -4.356 0.323 0.047 +ATOM 5 CA ALA A 3 4.180 -3.786 -3.805 0.009 +ATOM 6 CB ALA A 3 3.958 -3.252 -4.220 0.012 +ATOM 7 CA ALA A 4 8.014 -3.782 -3.617 0.010 +ATOM 8 CB ALA A 4 8.150 -3.046 -3.481 0.019 +ATOM 9 CA ALA A 5 8.023 -6.787 -1.323 0.011 +ATOM 10 CB ALA A 5 7.879 -7.350 -0.879 0.106 +ATOM 11 CA ALA A 6 6.702 -8.895 -4.147 0.032 +ATOM 12 CB ALA A 6 6.240 -9.185 -4.698 0.031 +ATOM 13 CA ALA A 7 9.514 -7.580 -6.379 0.031 +ATOM 14 CB ALA A 7 9.798 -6.869 -6.599 0.081 +ATOM 15 CA ALA A 8 12.059 -9.287 -4.104 0.003 +ATOM 16 CB ALA A 8 12.584 -8.992 -3.736 0.021 +ATOM 17 CA ALA A 9 9.812 -12.405 -3.762 0.022 +ATOM 18 CB ALA A 9 9.141 -12.402 -3.636 0.051 +ATOM 19 CA ALA A 10 10.683 -13.541 -7.352 0.036 +ATOM 20 CB ALA A 10 10.450 -13.669 -7.986 0.037 +TER +ATOM 21 CA ALA B 1 11.162 -4.161 -10.240 0.003 +ATOM 22 CB ALA B 1 11.206 -3.763 -10.920 0.144 +ATOM 23 CA ALA B 2 8.557 -1.491 -9.490 0.008 +ATOM 24 CB ALA B 2 8.358 -1.336 -8.757 0.069 +ATOM 25 CA ALA B 3 9.618 1.997 -10.605 0.010 +ATOM 26 CB ALA B 3 9.627 2.300 -11.275 0.040 +ATOM 27 CA ALA B 4 6.382 3.652 -9.457 0.002 +ATOM 28 CB ALA B 4 5.637 3.564 -9.387 0.095 +ATOM 29 CA ALA B 5 6.879 5.132 -6.007 0.015 +ATOM 30 CB ALA B 5 6.436 5.563 -5.675 0.015 +ATOM 31 CA ALA B 6 6.110 1.850 -4.275 0.035 +ATOM 32 CB ALA B 6 5.854 1.160 -4.427 0.049 +ATOM 33 CA ALA B 7 9.687 0.561 -4.807 0.059 +ATOM 34 CB ALA B 7 10.324 0.303 -5.092 0.092 +ATOM 35 CA ALA B 8 10.748 3.668 -2.864 0.018 +ATOM 36 CB ALA B 8 10.671 4.103 -3.430 0.085 +ATOM 37 CA ALA B 9 7.990 3.083 -0.281 0.026 +ATOM 38 CB ALA B 9 7.482 2.922 -0.649 0.005 +ATOM 39 CA ALA B 10 9.999 0.601 1.745 0.000 +ATOM 40 CB ALA B 10 10.402 0.067 2.091 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5895.74 ENERGY -3.17852E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.221 0.309 0.500 0.070 +ATOM 3 CA ALA A 2 4.583 -3.740 0.000 0.002 +ATOM 4 CB ALA A 2 4.209 -4.337 0.301 0.141 +ATOM 5 CA ALA A 3 5.275 -3.727 -3.678 0.019 +ATOM 6 CB ALA A 3 4.901 -3.297 -4.273 0.019 +ATOM 7 CA ALA A 4 8.903 -2.485 -3.266 0.020 +ATOM 8 CB ALA A 4 9.138 -1.904 -3.005 0.023 +ATOM 9 CA ALA A 5 9.267 -5.346 -0.837 0.008 +ATOM 10 CB ALA A 5 8.742 -5.098 -0.391 0.004 +ATOM 11 CA ALA A 6 7.100 -7.534 -3.033 0.010 +ATOM 12 CB ALA A 6 6.597 -7.707 -3.627 0.010 +ATOM 13 CA ALA A 7 9.554 -6.733 -5.797 0.005 +ATOM 14 CB ALA A 7 9.788 -6.051 -5.972 0.084 +ATOM 15 CA ALA A 8 12.241 -8.076 -3.552 0.012 +ATOM 16 CB ALA A 8 12.397 -7.726 -2.881 0.030 +ATOM 17 CA ALA A 9 10.237 -11.229 -3.027 0.009 +ATOM 18 CB ALA A 9 9.551 -11.022 -2.933 0.039 +ATOM 19 CA ALA A 10 11.614 -12.572 -6.300 0.007 +ATOM 20 CB ALA A 10 11.230 -13.154 -6.210 0.003 +TER +ATOM 21 CA ALA B 1 11.893 -2.756 -8.634 0.016 +ATOM 22 CB ALA B 1 12.378 -2.655 -9.217 0.106 +ATOM 23 CA ALA B 2 9.613 0.276 -8.233 0.016 +ATOM 24 CB ALA B 2 9.161 0.230 -7.618 0.108 +ATOM 25 CA ALA B 3 9.936 3.929 -8.968 0.006 +ATOM 26 CB ALA B 3 10.396 4.250 -9.380 0.049 +ATOM 27 CA ALA B 4 6.201 4.406 -8.424 0.059 +ATOM 28 CB ALA B 4 5.562 4.323 -8.113 0.007 +ATOM 29 CA ALA B 5 6.786 6.338 -5.182 0.001 +ATOM 30 CB ALA B 5 6.472 6.949 -4.957 0.060 +ATOM 31 CA ALA B 6 7.206 3.048 -3.333 0.011 +ATOM 32 CB ALA B 6 7.133 2.320 -3.499 0.062 +ATOM 33 CA ALA B 7 11.038 3.180 -3.472 0.018 +ATOM 34 CB ALA B 7 11.084 2.732 -4.087 0.095 +ATOM 35 CA ALA B 8 10.929 6.316 -1.282 0.006 +ATOM 36 CB ALA B 8 10.941 6.947 -0.944 0.112 +ATOM 37 CA ALA B 9 8.609 4.675 1.216 0.011 +ATOM 38 CB ALA B 9 8.428 4.150 0.829 0.023 +ATOM 39 CA ALA B 10 11.277 2.273 2.545 0.000 +ATOM 40 CB ALA B 10 12.052 2.210 2.542 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5905.74 ENERGY -2.96577E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.195 0.521 0.328 0.044 +ATOM 3 CA ALA A 2 4.930 -3.598 0.000 0.016 +ATOM 4 CB ALA A 2 4.348 -3.777 0.395 0.057 +ATOM 5 CA ALA A 3 5.944 -3.483 -3.716 0.005 +ATOM 6 CB ALA A 3 5.761 -2.925 -4.168 0.065 +ATOM 7 CA ALA A 4 9.707 -3.237 -2.991 0.025 +ATOM 8 CB ALA A 4 9.917 -2.555 -3.194 0.003 +ATOM 9 CA ALA A 5 9.272 -5.897 -0.251 0.027 +ATOM 10 CB ALA A 5 8.662 -5.833 0.131 0.093 +ATOM 11 CA ALA A 6 7.654 -8.203 -2.829 0.011 +ATOM 12 CB ALA A 6 6.876 -8.104 -3.015 0.010 +ATOM 13 CA ALA A 7 9.892 -6.967 -5.626 0.024 +ATOM 14 CB ALA A 7 9.830 -6.316 -5.837 0.002 +ATOM 15 CA ALA A 8 12.951 -7.310 -3.444 0.037 +ATOM 16 CB ALA A 8 12.898 -6.749 -3.001 0.068 +ATOM 17 CA ALA A 9 11.879 -10.750 -2.172 0.012 +ATOM 18 CB ALA A 9 11.210 -10.614 -1.743 0.004 +ATOM 19 CA ALA A 10 11.356 -12.117 -5.753 0.011 +ATOM 20 CB ALA A 10 10.751 -12.497 -5.622 0.030 +TER +ATOM 21 CA ALA B 1 12.257 -2.030 -7.578 0.002 +ATOM 22 CB ALA B 1 12.622 -1.723 -8.253 0.012 +ATOM 23 CA ALA B 2 9.708 0.735 -7.007 0.003 +ATOM 24 CB ALA B 2 9.270 0.205 -6.675 0.043 +ATOM 25 CA ALA B 3 10.771 4.354 -6.947 0.007 +ATOM 26 CB ALA B 3 11.468 4.532 -7.055 0.002 +ATOM 27 CA ALA B 4 7.088 5.153 -6.870 0.040 +ATOM 28 CB ALA B 4 6.790 4.570 -7.131 0.065 +ATOM 29 CA ALA B 5 7.057 5.839 -3.095 0.022 +ATOM 30 CB ALA B 5 6.534 6.281 -2.687 0.042 +ATOM 31 CA ALA B 6 8.572 2.446 -2.280 0.017 +ATOM 32 CB ALA B 6 8.286 1.755 -2.404 0.141 +ATOM 33 CA ALA B 7 11.722 4.409 -2.452 0.019 +ATOM 34 CB ALA B 7 12.247 4.266 -2.992 0.020 +ATOM 35 CA ALA B 8 10.186 7.141 -0.344 0.019 +ATOM 36 CB ALA B 8 9.836 7.799 -0.345 0.004 +ATOM 37 CA ALA B 9 9.122 4.541 2.264 0.008 +ATOM 38 CB ALA B 9 8.848 3.910 2.011 0.201 +ATOM 39 CA ALA B 10 12.721 4.249 3.214 0.000 +ATOM 40 CB ALA B 10 12.897 4.486 2.539 0.089 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5915.74 ENERGY -3.16560E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.071 +ATOM 2 CB ALA A 1 4.116 0.355 0.535 0.106 +ATOM 3 CA ALA A 2 3.918 -3.796 0.000 0.021 +ATOM 4 CB ALA A 2 3.439 -4.333 -0.072 0.137 +ATOM 5 CA ALA A 3 5.005 -3.701 -3.638 0.026 +ATOM 6 CB ALA A 3 4.818 -3.161 -4.129 0.085 +ATOM 7 CA ALA A 4 8.629 -2.834 -2.761 0.022 +ATOM 8 CB ALA A 4 8.845 -2.231 -2.451 0.014 +ATOM 9 CA ALA A 5 8.948 -6.027 -0.812 0.012 +ATOM 10 CB ALA A 5 8.877 -6.703 -0.742 0.001 +ATOM 11 CA ALA A 6 7.404 -8.014 -3.672 0.004 +ATOM 12 CB ALA A 6 6.704 -8.001 -3.884 0.079 +ATOM 13 CA ALA A 7 9.939 -6.272 -5.994 0.007 +ATOM 14 CB ALA A 7 9.876 -5.532 -6.145 0.043 +ATOM 15 CA ALA A 8 12.751 -7.164 -3.604 0.001 +ATOM 16 CB ALA A 8 13.155 -6.886 -3.020 0.069 +ATOM 17 CA ALA A 9 11.285 -10.721 -3.425 0.017 +ATOM 18 CB ALA A 9 10.620 -10.500 -3.247 0.080 +ATOM 19 CA ALA A 10 11.133 -10.882 -7.230 0.009 +ATOM 20 CB ALA A 10 10.693 -11.177 -7.736 0.070 +TER +ATOM 21 CA ALA B 1 12.534 -0.719 -6.544 0.009 +ATOM 22 CB ALA B 1 12.857 -0.206 -6.930 0.019 +ATOM 23 CA ALA B 2 9.984 1.886 -5.609 0.032 +ATOM 24 CB ALA B 2 9.306 1.665 -5.526 0.108 +ATOM 25 CA ALA B 3 10.403 5.482 -4.506 0.031 +ATOM 26 CB ALA B 3 10.930 5.569 -5.053 0.036 +ATOM 27 CA ALA B 4 6.577 5.643 -4.453 0.006 +ATOM 28 CB ALA B 4 5.937 5.204 -4.496 0.093 +ATOM 29 CA ALA B 5 6.416 5.284 -0.668 0.002 +ATOM 30 CB ALA B 5 5.683 5.091 -0.549 0.176 +ATOM 31 CA ALA B 6 8.687 2.319 -0.632 0.002 +ATOM 32 CB ALA B 6 8.166 2.220 -1.156 0.024 +ATOM 33 CA ALA B 7 11.542 4.648 0.120 0.003 +ATOM 34 CB ALA B 7 11.737 4.631 -0.536 0.066 +ATOM 35 CA ALA B 8 9.338 6.935 2.241 0.006 +ATOM 36 CB ALA B 8 8.556 6.916 2.131 0.064 +ATOM 37 CA ALA B 9 9.272 4.372 5.109 0.032 +ATOM 38 CB ALA B 9 8.745 4.014 4.891 0.069 +ATOM 39 CA ALA B 10 12.931 3.504 4.635 0.000 +ATOM 40 CB ALA B 10 13.373 4.010 4.711 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5925.74 ENERGY -3.82602E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.364 0.394 0.168 0.016 +ATOM 3 CA ALA A 2 3.973 -3.838 0.000 0.021 +ATOM 4 CB ALA A 2 3.368 -4.228 0.027 0.160 +ATOM 5 CA ALA A 3 5.099 -3.840 -3.668 0.021 +ATOM 6 CB ALA A 3 4.759 -3.444 -4.195 0.061 +ATOM 7 CA ALA A 4 8.452 -2.300 -2.769 0.033 +ATOM 8 CB ALA A 4 8.597 -1.593 -2.559 0.087 +ATOM 9 CA ALA A 5 8.632 -4.730 0.164 0.016 +ATOM 10 CB ALA A 5 8.222 -5.041 0.671 0.072 +ATOM 11 CA ALA A 6 7.810 -7.633 -2.169 0.016 +ATOM 12 CB ALA A 6 7.157 -7.790 -2.523 0.017 +ATOM 13 CA ALA A 7 10.404 -6.272 -4.661 0.003 +ATOM 14 CB ALA A 7 10.447 -5.625 -4.889 0.030 +ATOM 15 CA ALA A 8 13.121 -7.383 -2.240 0.007 +ATOM 16 CB ALA A 8 12.996 -7.298 -1.551 0.004 +ATOM 17 CA ALA A 9 11.475 -10.810 -1.801 0.010 +ATOM 18 CB ALA A 9 10.734 -10.651 -1.641 0.056 +ATOM 19 CA ALA A 10 12.933 -11.823 -5.153 0.036 +ATOM 20 CB ALA A 10 12.960 -12.099 -5.853 0.035 +TER +ATOM 21 CA ALA B 1 14.549 -0.610 -6.588 0.012 +ATOM 22 CB ALA B 1 14.723 -0.180 -7.166 0.040 +ATOM 23 CA ALA B 2 11.221 1.194 -5.893 0.050 +ATOM 24 CB ALA B 2 10.627 1.316 -5.416 0.015 +ATOM 25 CA ALA B 3 10.701 4.935 -6.462 0.084 +ATOM 26 CB ALA B 3 10.754 5.429 -6.995 0.133 +ATOM 27 CA ALA B 4 6.913 4.423 -6.304 0.016 +ATOM 28 CB ALA B 4 6.233 4.052 -6.166 0.065 +ATOM 29 CA ALA B 5 6.667 6.408 -3.034 0.029 +ATOM 30 CB ALA B 5 6.077 6.674 -2.625 0.027 +ATOM 31 CA ALA B 6 9.153 3.925 -1.461 0.013 +ATOM 32 CB ALA B 6 9.475 3.328 -1.709 0.012 +ATOM 33 CA ALA B 7 12.125 6.149 -2.541 0.017 +ATOM 34 CB ALA B 7 12.205 6.390 -3.264 0.015 +ATOM 35 CA ALA B 8 10.948 8.843 -0.141 0.012 +ATOM 36 CB ALA B 8 10.323 9.037 -0.646 0.031 +ATOM 37 CA ALA B 9 10.175 6.326 2.610 0.043 +ATOM 38 CB ALA B 9 9.907 5.627 2.563 0.063 +ATOM 39 CA ALA B 10 13.914 6.265 3.610 0.000 +ATOM 40 CB ALA B 10 14.028 6.980 3.742 0.101 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5935.74 ENERGY -2.78679E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.367 0.274 0.334 0.025 +ATOM 3 CA ALA A 2 3.827 -3.692 0.000 0.016 +ATOM 4 CB ALA A 2 3.394 -4.238 0.235 0.108 +ATOM 5 CA ALA A 3 5.117 -3.816 -3.579 0.031 +ATOM 6 CB ALA A 3 4.882 -3.323 -4.145 0.026 +ATOM 7 CA ALA A 4 8.443 -2.417 -2.363 0.043 +ATOM 8 CB ALA A 4 8.873 -1.785 -2.429 0.032 +ATOM 9 CA ALA A 5 8.657 -5.003 0.396 0.028 +ATOM 10 CB ALA A 5 8.140 -4.600 0.840 0.069 +ATOM 11 CA ALA A 6 7.774 -7.699 -2.146 0.013 +ATOM 12 CB ALA A 6 7.138 -7.734 -2.480 0.028 +ATOM 13 CA ALA A 7 10.755 -6.621 -4.285 0.005 +ATOM 14 CB ALA A 7 10.983 -5.918 -4.464 0.095 +ATOM 15 CA ALA A 8 13.061 -6.839 -1.318 0.025 +ATOM 16 CB ALA A 8 12.518 -6.637 -0.909 0.012 +ATOM 17 CA ALA A 9 12.460 -10.542 -0.810 0.041 +ATOM 18 CB ALA A 9 11.820 -10.838 -0.866 0.013 +ATOM 19 CA ALA A 10 14.533 -11.329 -3.981 0.061 +ATOM 20 CB ALA A 10 14.367 -11.619 -4.624 0.088 +TER +ATOM 21 CA ALA B 1 15.409 -0.376 -6.960 0.006 +ATOM 22 CB ALA B 1 15.990 -0.738 -7.267 0.068 +ATOM 23 CA ALA B 2 11.879 1.084 -7.061 0.032 +ATOM 24 CB ALA B 2 11.558 0.789 -6.431 0.048 +ATOM 25 CA ALA B 3 10.505 4.237 -8.636 0.007 +ATOM 26 CB ALA B 3 9.968 4.486 -9.147 0.021 +ATOM 27 CA ALA B 4 7.018 3.825 -7.166 0.018 +ATOM 28 CB ALA B 4 7.028 3.082 -6.900 0.006 +ATOM 29 CA ALA B 5 8.224 6.654 -5.002 0.020 +ATOM 30 CB ALA B 5 7.783 7.235 -4.578 0.015 +ATOM 31 CA ALA B 6 10.403 4.448 -2.835 0.041 +ATOM 32 CB ALA B 6 10.383 3.675 -3.138 0.014 +ATOM 33 CA ALA B 7 13.360 6.526 -3.960 0.065 +ATOM 34 CB ALA B 7 13.589 6.503 -4.627 0.024 +ATOM 35 CA ALA B 8 11.619 9.657 -2.782 0.037 +ATOM 36 CB ALA B 8 10.977 9.902 -2.929 0.018 +ATOM 37 CA ALA B 9 11.603 8.367 0.806 0.002 +ATOM 38 CB ALA B 9 11.127 7.894 0.555 0.052 +ATOM 39 CA ALA B 10 14.626 7.434 3.005 0.000 +ATOM 40 CB ALA B 10 14.572 7.977 3.537 0.104 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5944.42 ENERGY -2.80297E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.300 0.508 0.151 0.038 +ATOM 3 CA ALA A 2 3.724 -3.771 0.000 0.038 +ATOM 4 CB ALA A 2 3.180 -4.224 -0.093 0.022 +ATOM 5 CA ALA A 3 4.742 -4.040 -3.684 0.022 +ATOM 6 CB ALA A 3 4.448 -3.659 -4.262 0.009 +ATOM 7 CA ALA A 4 8.257 -2.715 -2.656 0.014 +ATOM 8 CB ALA A 4 8.688 -2.097 -2.418 0.027 +ATOM 9 CA ALA A 5 8.331 -5.172 0.159 0.013 +ATOM 10 CB ALA A 5 7.907 -5.522 0.632 0.013 +ATOM 11 CA ALA A 6 7.585 -7.977 -2.350 0.012 +ATOM 12 CB ALA A 6 6.884 -7.929 -2.416 0.046 +ATOM 13 CA ALA A 7 10.282 -6.519 -4.572 0.044 +ATOM 14 CB ALA A 7 10.234 -5.840 -4.862 0.078 +ATOM 15 CA ALA A 8 12.334 -5.823 -1.493 0.016 +ATOM 16 CB ALA A 8 12.328 -5.481 -0.798 0.068 +ATOM 17 CA ALA A 9 12.677 -9.540 -1.004 0.008 +ATOM 18 CB ALA A 9 11.996 -9.760 -0.882 0.009 +ATOM 19 CA ALA A 10 15.304 -9.590 -3.695 0.050 +ATOM 20 CB ALA A 10 15.113 -9.762 -4.434 0.090 +TER +ATOM 21 CA ALA B 1 15.492 -0.800 -7.424 0.041 +ATOM 22 CB ALA B 1 15.770 -1.293 -8.000 0.148 +ATOM 23 CA ALA B 2 12.122 0.638 -6.632 0.043 +ATOM 24 CB ALA B 2 11.721 0.674 -5.979 0.029 +ATOM 25 CA ALA B 3 11.118 3.099 -9.440 0.016 +ATOM 26 CB ALA B 3 10.916 3.169 -10.163 0.013 +ATOM 27 CA ALA B 4 7.680 3.990 -7.976 0.012 +ATOM 28 CB ALA B 4 7.229 3.403 -7.837 0.224 +ATOM 29 CA ALA B 5 8.074 6.767 -5.414 0.015 +ATOM 30 CB ALA B 5 7.586 7.230 -5.115 0.018 +ATOM 31 CA ALA B 6 10.701 4.582 -3.716 0.017 +ATOM 32 CB ALA B 6 10.728 3.941 -3.345 0.042 +ATOM 33 CA ALA B 7 13.531 6.162 -5.571 0.003 +ATOM 34 CB ALA B 7 13.416 5.720 -6.184 0.091 +ATOM 35 CA ALA B 8 12.445 9.662 -4.534 0.015 +ATOM 36 CB ALA B 8 12.139 9.955 -5.174 0.027 +ATOM 37 CA ALA B 9 11.563 8.381 -1.040 0.011 +ATOM 38 CB ALA B 9 11.781 7.809 -1.432 0.033 +ATOM 39 CA ALA B 10 14.310 8.980 1.510 0.000 +ATOM 40 CB ALA B 10 13.911 9.562 1.482 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5954.42 ENERGY -3.11678E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 3.805 0.524 0.432 0.023 +ATOM 3 CA ALA A 2 4.050 -3.839 0.000 0.045 +ATOM 4 CB ALA A 2 3.334 -4.148 0.017 0.071 +ATOM 5 CA ALA A 3 5.223 -4.055 -3.639 0.010 +ATOM 6 CB ALA A 3 4.720 -3.948 -4.267 0.065 +ATOM 7 CA ALA A 4 8.212 -1.924 -2.726 0.015 +ATOM 8 CB ALA A 4 8.161 -1.239 -2.717 0.067 +ATOM 9 CA ALA A 5 8.909 -4.224 0.244 0.019 +ATOM 10 CB ALA A 5 8.489 -4.395 0.820 0.081 +ATOM 11 CA ALA A 6 9.127 -7.247 -1.922 0.000 +ATOM 12 CB ALA A 6 8.692 -7.722 -1.992 0.112 +ATOM 13 CA ALA A 7 11.006 -5.394 -4.592 0.010 +ATOM 14 CB ALA A 7 10.841 -4.772 -4.900 0.036 +ATOM 15 CA ALA A 8 13.633 -4.407 -2.058 0.023 +ATOM 16 CB ALA A 8 13.611 -3.954 -1.416 0.088 +ATOM 17 CA ALA A 9 14.203 -8.027 -1.049 0.005 +ATOM 18 CB ALA A 9 13.827 -8.627 -1.299 0.040 +ATOM 19 CA ALA A 10 17.392 -8.134 -3.078 0.016 +ATOM 20 CB ALA A 10 17.826 -8.552 -3.413 0.009 +TER +ATOM 21 CA ALA B 1 16.668 -2.048 -5.852 0.020 +ATOM 22 CB ALA B 1 17.221 -2.033 -6.306 0.031 +ATOM 23 CA ALA B 2 13.544 -0.208 -6.989 0.012 +ATOM 24 CB ALA B 2 13.171 0.120 -6.448 0.006 +ATOM 25 CA ALA B 3 12.769 2.296 -9.760 0.020 +ATOM 26 CB ALA B 3 12.657 2.005 -10.455 0.081 +ATOM 27 CA ALA B 4 9.067 3.187 -9.671 0.009 +ATOM 28 CB ALA B 4 8.616 2.994 -9.074 0.055 +ATOM 29 CA ALA B 5 9.494 6.354 -7.654 0.024 +ATOM 30 CB ALA B 5 8.933 6.862 -7.391 0.028 +ATOM 31 CA ALA B 6 10.916 4.375 -4.724 0.006 +ATOM 32 CB ALA B 6 10.645 3.772 -4.316 0.055 +ATOM 33 CA ALA B 7 14.456 5.208 -5.913 0.007 +ATOM 34 CB ALA B 7 14.849 4.782 -6.372 0.039 +ATOM 35 CA ALA B 8 13.447 8.479 -7.574 0.013 +ATOM 36 CB ALA B 8 12.701 8.552 -7.735 0.049 +ATOM 37 CA ALA B 9 13.326 10.172 -4.110 0.004 +ATOM 38 CB ALA B 9 12.952 10.009 -3.430 0.038 +ATOM 39 CA ALA B 10 16.205 10.418 -1.593 0.000 +ATOM 40 CB ALA B 10 16.152 10.801 -0.938 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5964.42 ENERGY -2.69347E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.186 0.639 0.061 0.119 +ATOM 3 CA ALA A 2 5.058 -3.484 0.000 0.008 +ATOM 4 CB ALA A 2 4.554 -3.988 0.080 0.024 +ATOM 5 CA ALA A 3 6.553 -2.950 -3.496 0.011 +ATOM 6 CB ALA A 3 5.905 -3.089 -3.805 0.077 +ATOM 7 CA ALA A 4 9.150 -0.862 -1.710 0.027 +ATOM 8 CB ALA A 4 8.722 -0.540 -1.164 0.024 +ATOM 9 CA ALA A 5 10.151 -4.029 -0.048 0.023 +ATOM 10 CB ALA A 5 9.739 -4.027 0.510 0.007 +ATOM 11 CA ALA A 6 10.535 -5.716 -3.408 0.058 +ATOM 12 CB ALA A 6 9.938 -5.858 -3.880 0.004 +ATOM 13 CA ALA A 7 12.795 -2.934 -4.598 0.014 +ATOM 14 CB ALA A 7 12.718 -2.286 -4.894 0.082 +ATOM 15 CA ALA A 8 14.491 -3.034 -1.203 0.009 +ATOM 16 CB ALA A 8 14.217 -3.092 -0.566 0.103 +ATOM 17 CA ALA A 9 15.565 -6.635 -2.024 0.006 +ATOM 18 CB ALA A 9 14.939 -6.871 -2.244 0.009 +ATOM 19 CA ALA A 10 18.401 -5.350 -4.238 0.003 +ATOM 20 CB ALA A 10 18.650 -5.690 -4.880 0.040 +TER +ATOM 21 CA ALA B 1 17.082 0.161 -6.547 0.022 +ATOM 22 CB ALA B 1 16.872 -0.046 -7.234 0.017 +ATOM 23 CA ALA B 2 13.949 1.830 -5.259 0.023 +ATOM 24 CB ALA B 2 13.771 2.046 -4.563 0.070 +ATOM 25 CA ALA B 3 13.900 4.972 -7.398 0.013 +ATOM 26 CB ALA B 3 14.016 4.954 -8.103 0.103 +ATOM 27 CA ALA B 4 10.463 6.023 -6.188 0.018 +ATOM 28 CB ALA B 4 10.493 5.393 -5.838 0.018 +ATOM 29 CA ALA B 5 11.423 9.032 -4.192 0.011 +ATOM 30 CB ALA B 5 10.839 9.420 -4.063 0.123 +ATOM 31 CA ALA B 6 12.455 6.462 -1.605 0.018 +ATOM 32 CB ALA B 6 12.297 5.760 -1.624 0.041 +ATOM 33 CA ALA B 7 16.164 7.010 -2.647 0.010 +ATOM 34 CB ALA B 7 16.511 6.624 -3.197 0.019 +ATOM 35 CA ALA B 8 15.489 10.685 -3.452 0.014 +ATOM 36 CB ALA B 8 14.828 11.137 -3.485 0.068 +ATOM 37 CA ALA B 9 13.748 11.036 -0.088 0.040 +ATOM 38 CB ALA B 9 13.495 10.474 0.284 0.066 +ATOM 39 CA ALA B 10 17.148 11.149 1.613 0.000 +ATOM 40 CB ALA B 10 17.172 11.622 2.231 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5973.88 ENERGY -2.27019E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 3.997 0.512 0.564 0.105 +ATOM 3 CA ALA A 2 6.255 -2.847 0.000 0.010 +ATOM 4 CB ALA A 2 5.862 -3.457 0.097 0.032 +ATOM 5 CA ALA A 3 7.814 -1.627 -3.195 0.012 +ATOM 6 CB ALA A 3 7.729 -1.175 -3.773 0.014 +ATOM 7 CA ALA A 4 10.335 0.401 -1.170 0.024 +ATOM 8 CB ALA A 4 10.625 0.736 -0.593 0.012 +ATOM 9 CA ALA A 5 11.063 -2.651 1.058 0.040 +ATOM 10 CB ALA A 5 10.539 -3.223 0.941 0.056 +ATOM 11 CA ALA A 6 12.111 -4.732 -1.865 0.009 +ATOM 12 CB ALA A 6 11.774 -5.264 -2.219 0.006 +ATOM 13 CA ALA A 7 13.711 -1.779 -3.557 0.013 +ATOM 14 CB ALA A 7 13.353 -1.235 -3.705 0.138 +ATOM 15 CA ALA A 8 15.801 -1.165 -0.438 0.011 +ATOM 16 CB ALA A 8 15.839 -1.115 0.321 0.053 +ATOM 17 CA ALA A 9 16.950 -4.702 -0.676 0.036 +ATOM 18 CB ALA A 9 16.587 -5.378 -0.579 0.046 +ATOM 19 CA ALA A 10 18.602 -4.134 -4.039 0.005 +ATOM 20 CB ALA A 10 18.365 -4.395 -4.671 0.123 +TER +ATOM 21 CA ALA B 1 16.780 0.806 -6.970 0.013 +ATOM 22 CB ALA B 1 16.099 0.562 -6.708 0.010 +ATOM 23 CA ALA B 2 16.001 3.685 -4.568 0.007 +ATOM 24 CB ALA B 2 16.103 3.868 -3.869 0.057 +ATOM 25 CA ALA B 3 15.039 6.035 -7.379 0.008 +ATOM 26 CB ALA B 3 15.091 5.952 -8.160 0.083 +ATOM 27 CA ALA B 4 11.778 7.167 -5.692 0.007 +ATOM 28 CB ALA B 4 11.335 6.498 -5.504 0.108 +ATOM 29 CA ALA B 5 12.271 10.257 -3.541 0.020 +ATOM 30 CB ALA B 5 11.683 10.588 -3.189 0.052 +ATOM 31 CA ALA B 6 13.859 8.029 -0.854 0.007 +ATOM 32 CB ALA B 6 13.610 7.443 -1.244 0.097 +ATOM 33 CA ALA B 7 17.256 8.417 -2.403 0.032 +ATOM 34 CB ALA B 7 17.453 7.898 -2.932 0.011 +ATOM 35 CA ALA B 8 16.463 12.054 -3.163 0.013 +ATOM 36 CB ALA B 8 16.308 12.861 -3.069 0.005 +ATOM 37 CA ALA B 9 15.983 12.659 0.599 0.027 +ATOM 38 CB ALA B 9 15.451 12.355 0.897 0.028 +ATOM 39 CA ALA B 10 19.079 11.527 2.440 0.000 +ATOM 40 CB ALA B 10 18.949 11.933 3.029 0.011 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5983.88 ENERGY -1.76840E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 3.990 0.312 0.618 0.034 +ATOM 3 CA ALA A 2 5.845 -3.280 0.000 0.019 +ATOM 4 CB ALA A 2 5.592 -3.951 -0.300 0.027 +ATOM 5 CA ALA A 3 7.882 -1.821 -2.866 0.026 +ATOM 6 CB ALA A 3 7.721 -1.841 -3.596 0.119 +ATOM 7 CA ALA A 4 9.007 0.853 -0.552 0.040 +ATOM 8 CB ALA A 4 8.390 1.087 -0.409 0.072 +ATOM 9 CA ALA A 5 10.300 -1.860 1.790 0.001 +ATOM 10 CB ALA A 5 10.249 -2.456 2.173 0.014 +ATOM 11 CA ALA A 6 11.293 -3.795 -1.244 0.038 +ATOM 12 CB ALA A 6 10.753 -3.983 -1.698 0.021 +ATOM 13 CA ALA A 7 12.982 -0.669 -2.546 0.053 +ATOM 14 CB ALA A 7 12.538 -0.152 -2.675 0.031 +ATOM 15 CA ALA A 8 15.037 -0.569 0.651 0.031 +ATOM 16 CB ALA A 8 14.723 -0.888 1.237 0.081 +ATOM 17 CA ALA A 9 15.961 -4.291 0.214 0.019 +ATOM 18 CB ALA A 9 15.919 -5.056 0.268 0.009 +ATOM 19 CA ALA A 10 16.956 -3.893 -3.430 0.015 +ATOM 20 CB ALA A 10 16.375 -3.409 -3.532 0.016 +TER +ATOM 21 CA ALA B 1 15.501 1.665 -6.317 0.016 +ATOM 22 CB ALA B 1 14.836 1.790 -6.021 0.053 +ATOM 23 CA ALA B 2 15.825 4.527 -3.894 0.012 +ATOM 24 CB ALA B 2 16.166 4.429 -3.276 0.010 +ATOM 25 CA ALA B 3 14.567 6.976 -6.435 0.006 +ATOM 26 CB ALA B 3 14.652 7.118 -7.151 0.013 +ATOM 27 CA ALA B 4 11.186 7.826 -4.739 0.004 +ATOM 28 CB ALA B 4 10.594 7.415 -4.720 0.077 +ATOM 29 CA ALA B 5 11.392 10.827 -2.403 0.003 +ATOM 30 CB ALA B 5 10.928 11.265 -2.785 0.048 +ATOM 31 CA ALA B 6 13.464 8.772 0.032 0.007 +ATOM 32 CB ALA B 6 13.496 8.028 0.315 0.065 +ATOM 33 CA ALA B 7 16.554 9.305 -2.011 0.008 +ATOM 34 CB ALA B 7 16.613 8.777 -2.479 0.083 +ATOM 35 CA ALA B 8 16.209 13.079 -1.778 0.023 +ATOM 36 CB ALA B 8 16.103 13.719 -1.433 0.090 +ATOM 37 CA ALA B 9 15.819 12.918 2.021 0.009 +ATOM 38 CB ALA B 9 15.192 12.617 2.165 0.047 +ATOM 39 CA ALA B 10 19.276 12.006 3.157 0.000 +ATOM 40 CB ALA B 10 19.327 12.126 3.896 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 5993.88 ENERGY -2.29712E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.086 0.575 0.376 0.023 +ATOM 3 CA ALA A 2 6.111 -2.959 0.000 0.011 +ATOM 4 CB ALA A 2 6.060 -3.628 0.405 0.060 +ATOM 5 CA ALA A 3 7.394 -2.019 -3.443 0.004 +ATOM 6 CB ALA A 3 6.780 -2.358 -3.800 0.050 +ATOM 7 CA ALA A 4 9.105 0.936 -1.908 0.004 +ATOM 8 CB ALA A 4 8.667 1.477 -1.857 0.146 +ATOM 9 CA ALA A 5 10.174 -1.221 1.057 0.006 +ATOM 10 CB ALA A 5 9.582 -1.460 1.443 0.039 +ATOM 11 CA ALA A 6 11.878 -3.610 -1.341 0.018 +ATOM 12 CB ALA A 6 11.412 -3.835 -1.847 0.032 +ATOM 13 CA ALA A 7 13.675 -0.812 -3.150 0.005 +ATOM 14 CB ALA A 7 13.174 -0.584 -3.754 0.227 +ATOM 15 CA ALA A 8 15.099 0.457 0.130 0.004 +ATOM 16 CB ALA A 8 14.892 0.723 0.813 0.014 +ATOM 17 CA ALA A 9 16.346 -3.091 1.000 0.016 +ATOM 18 CB ALA A 9 16.053 -3.445 1.597 0.008 +ATOM 19 CA ALA A 10 17.592 -3.789 -2.473 0.012 +ATOM 20 CB ALA A 10 17.141 -3.839 -2.984 0.022 +TER +ATOM 21 CA ALA B 1 16.411 1.049 -7.889 0.037 +ATOM 22 CB ALA B 1 15.646 1.108 -7.818 0.109 +ATOM 23 CA ALA B 2 16.265 3.892 -5.349 0.025 +ATOM 24 CB ALA B 2 16.400 4.610 -5.104 0.057 +ATOM 25 CA ALA B 3 15.504 6.305 -8.135 0.005 +ATOM 26 CB ALA B 3 15.423 6.164 -8.905 0.067 +ATOM 27 CA ALA B 4 11.872 6.457 -7.030 0.022 +ATOM 28 CB ALA B 4 11.612 6.236 -6.393 0.086 +ATOM 29 CA ALA B 5 12.763 10.030 -6.354 0.030 +ATOM 30 CB ALA B 5 12.265 10.566 -6.545 0.070 +ATOM 31 CA ALA B 6 14.553 8.907 -3.145 0.016 +ATOM 32 CB ALA B 6 14.768 8.359 -2.708 0.070 +ATOM 33 CA ALA B 7 17.600 9.523 -5.451 0.034 +ATOM 34 CB ALA B 7 17.751 9.086 -5.985 0.025 +ATOM 35 CA ALA B 8 16.307 13.049 -5.887 0.010 +ATOM 36 CB ALA B 8 16.009 13.710 -5.617 0.037 +ATOM 37 CA ALA B 9 16.249 13.562 -2.160 0.010 +ATOM 38 CB ALA B 9 16.095 12.832 -2.042 0.023 +ATOM 39 CA ALA B 10 19.980 14.129 -1.779 0.000 +ATOM 40 CB ALA B 10 19.952 13.943 -1.090 0.089 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6003.88 ENERGY -2.62757E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.067 +ATOM 2 CB ALA A 1 4.426 0.207 0.329 0.048 +ATOM 3 CA ALA A 2 5.657 -3.295 0.000 0.028 +ATOM 4 CB ALA A 2 5.096 -3.796 0.172 0.012 +ATOM 5 CA ALA A 3 7.253 -2.430 -3.291 0.031 +ATOM 6 CB ALA A 3 7.113 -2.446 -4.014 0.034 +ATOM 7 CA ALA A 4 8.757 0.532 -1.592 0.002 +ATOM 8 CB ALA A 4 8.275 0.879 -1.189 0.040 +ATOM 9 CA ALA A 5 10.232 -1.554 1.143 0.006 +ATOM 10 CB ALA A 5 9.657 -1.621 1.633 0.074 +ATOM 11 CA ALA A 6 11.017 -4.086 -1.573 0.013 +ATOM 12 CB ALA A 6 10.504 -4.559 -1.776 0.031 +ATOM 13 CA ALA A 7 12.552 -1.457 -3.852 0.032 +ATOM 14 CB ALA A 7 12.880 -0.986 -4.321 0.136 +ATOM 15 CA ALA A 8 14.163 0.210 -0.882 0.008 +ATOM 16 CB ALA A 8 13.975 0.577 -0.237 0.009 +ATOM 17 CA ALA A 9 15.145 -3.216 0.463 0.011 +ATOM 18 CB ALA A 9 14.617 -3.566 0.664 0.045 +ATOM 19 CA ALA A 10 17.560 -3.532 -2.504 0.004 +ATOM 20 CB ALA A 10 17.373 -3.706 -3.262 0.011 +TER +ATOM 21 CA ALA B 1 17.330 1.641 -6.820 0.018 +ATOM 22 CB ALA B 1 16.940 1.817 -7.400 0.088 +ATOM 23 CA ALA B 2 16.653 4.899 -5.032 0.037 +ATOM 24 CB ALA B 2 16.989 5.301 -4.528 0.041 +ATOM 25 CA ALA B 3 15.531 7.331 -7.735 0.056 +ATOM 26 CB ALA B 3 15.163 7.424 -8.328 0.032 +ATOM 27 CA ALA B 4 12.180 7.743 -5.976 0.049 +ATOM 28 CB ALA B 4 11.790 7.205 -5.560 0.001 +ATOM 29 CA ALA B 5 12.458 10.489 -3.413 0.012 +ATOM 30 CB ALA B 5 11.742 10.511 -3.335 0.046 +ATOM 31 CA ALA B 6 15.411 8.689 -1.829 0.022 +ATOM 32 CB ALA B 6 15.436 7.886 -1.782 0.034 +ATOM 33 CA ALA B 7 17.918 10.150 -4.250 0.035 +ATOM 34 CB ALA B 7 18.157 10.559 -4.839 0.005 +ATOM 35 CA ALA B 8 15.862 13.357 -4.495 0.012 +ATOM 36 CB ALA B 8 15.232 13.766 -4.499 0.107 +ATOM 37 CA ALA B 9 16.082 13.794 -0.749 0.036 +ATOM 38 CB ALA B 9 15.603 13.345 -0.485 0.006 +ATOM 39 CA ALA B 10 19.881 14.132 -0.733 0.000 +ATOM 40 CB ALA B 10 20.132 14.007 -0.063 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6013.88 ENERGY -2.27526E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.359 0.047 0.437 0.043 +ATOM 3 CA ALA A 2 5.870 -3.111 0.000 0.025 +ATOM 4 CB ALA A 2 5.789 -3.656 0.481 0.017 +ATOM 5 CA ALA A 3 6.620 -3.023 -3.721 0.032 +ATOM 6 CB ALA A 3 6.242 -2.672 -4.286 0.134 +ATOM 7 CA ALA A 4 9.227 -0.268 -3.085 0.011 +ATOM 8 CB ALA A 4 9.361 0.365 -2.654 0.002 +ATOM 9 CA ALA A 5 10.272 -1.787 0.256 0.001 +ATOM 10 CB ALA A 5 9.647 -1.588 0.563 0.050 +ATOM 11 CA ALA A 6 11.956 -4.625 -1.491 0.006 +ATOM 12 CB ALA A 6 12.085 -5.373 -1.481 0.045 +ATOM 13 CA ALA A 7 13.002 -2.478 -4.373 0.019 +ATOM 14 CB ALA A 7 12.871 -1.737 -4.513 0.130 +ATOM 15 CA ALA A 8 14.911 -0.237 -1.963 0.008 +ATOM 16 CB ALA A 8 14.810 0.499 -1.749 0.119 +ATOM 17 CA ALA A 9 16.209 -3.333 -0.250 0.028 +ATOM 18 CB ALA A 9 15.905 -4.036 -0.217 0.111 +ATOM 19 CA ALA A 10 18.536 -3.984 -3.099 0.012 +ATOM 20 CB ALA A 10 18.326 -3.889 -3.735 0.000 +TER +ATOM 21 CA ALA B 1 19.412 0.745 -6.492 0.021 +ATOM 22 CB ALA B 1 18.936 0.692 -7.069 0.025 +ATOM 23 CA ALA B 2 17.816 4.179 -6.394 0.022 +ATOM 24 CB ALA B 2 17.848 4.679 -5.829 0.056 +ATOM 25 CA ALA B 3 16.889 7.319 -8.309 0.022 +ATOM 26 CB ALA B 3 16.414 7.376 -8.850 0.054 +ATOM 27 CA ALA B 4 13.733 7.868 -6.242 0.041 +ATOM 28 CB ALA B 4 13.477 7.379 -5.699 0.013 +ATOM 29 CA ALA B 5 13.090 10.460 -3.545 0.041 +ATOM 30 CB ALA B 5 12.370 10.688 -3.472 0.043 +ATOM 31 CA ALA B 6 16.307 9.099 -1.890 0.003 +ATOM 32 CB ALA B 6 16.436 8.382 -1.873 0.038 +ATOM 33 CA ALA B 7 18.493 10.439 -4.689 0.012 +ATOM 34 CB ALA B 7 18.586 9.960 -5.342 0.032 +ATOM 35 CA ALA B 8 16.166 13.463 -4.826 0.006 +ATOM 36 CB ALA B 8 15.895 12.962 -5.297 0.093 +ATOM 37 CA ALA B 9 17.240 14.566 -1.364 0.033 +ATOM 38 CB ALA B 9 16.683 14.238 -0.985 0.039 +ATOM 39 CA ALA B 10 20.838 14.363 -2.549 0.000 +ATOM 40 CB ALA B 10 21.262 14.515 -1.923 0.022 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6023.88 ENERGY -2.75822E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.362 0.412 0.257 0.027 +ATOM 3 CA ALA A 2 5.468 -3.396 0.000 0.003 +ATOM 4 CB ALA A 2 5.065 -3.963 0.331 0.080 +ATOM 5 CA ALA A 3 6.109 -2.856 -3.705 0.008 +ATOM 6 CB ALA A 3 5.651 -2.741 -4.254 0.050 +ATOM 7 CA ALA A 4 8.020 0.253 -2.811 0.008 +ATOM 8 CB ALA A 4 7.599 0.650 -2.343 0.011 +ATOM 9 CA ALA A 5 9.966 -1.671 -0.159 0.047 +ATOM 10 CB ALA A 5 9.534 -1.747 0.459 0.017 +ATOM 11 CA ALA A 6 10.509 -3.976 -3.146 0.046 +ATOM 12 CB ALA A 6 10.037 -4.214 -3.584 0.040 +ATOM 13 CA ALA A 7 12.532 -1.273 -4.819 0.005 +ATOM 14 CB ALA A 7 12.418 -0.628 -5.105 0.104 +ATOM 15 CA ALA A 8 14.130 -0.289 -1.513 0.021 +ATOM 16 CB ALA A 8 13.710 -0.367 -0.883 0.049 +ATOM 17 CA ALA A 9 15.621 -3.736 -1.349 0.023 +ATOM 18 CB ALA A 9 15.730 -4.365 -1.843 0.027 +ATOM 19 CA ALA A 10 18.473 -2.647 -3.727 0.027 +ATOM 20 CB ALA A 10 18.466 -2.045 -4.189 0.059 +TER +ATOM 21 CA ALA B 1 20.929 3.893 -4.468 0.020 +ATOM 22 CB ALA B 1 20.614 4.246 -4.976 0.081 +ATOM 23 CA ALA B 2 17.762 5.420 -3.017 0.015 +ATOM 24 CB ALA B 2 17.323 5.675 -2.480 0.023 +ATOM 25 CA ALA B 3 15.813 8.431 -4.356 0.023 +ATOM 26 CB ALA B 3 15.776 8.543 -5.083 0.038 +ATOM 27 CA ALA B 4 13.387 8.294 -1.412 0.003 +ATOM 28 CB ALA B 4 13.217 7.590 -1.167 0.119 +ATOM 29 CA ALA B 5 12.971 11.071 1.134 0.016 +ATOM 30 CB ALA B 5 12.595 11.193 1.819 0.129 +ATOM 31 CA ALA B 6 15.670 9.154 2.971 0.004 +ATOM 32 CB ALA B 6 15.692 8.457 2.866 0.066 +ATOM 33 CA ALA B 7 18.259 10.917 0.845 0.005 +ATOM 34 CB ALA B 7 18.358 10.822 0.167 0.147 +ATOM 35 CA ALA B 8 16.451 14.158 1.638 0.014 +ATOM 36 CB ALA B 8 15.822 13.988 1.330 0.050 +ATOM 37 CA ALA B 9 17.609 13.795 5.259 0.022 +ATOM 38 CB ALA B 9 17.274 13.175 5.315 0.027 +ATOM 39 CA ALA B 10 21.126 15.158 4.831 0.000 +ATOM 40 CB ALA B 10 21.727 14.961 5.218 0.062 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6033.88 ENERGY -2.73247E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 3.740 0.721 0.328 0.075 +ATOM 3 CA ALA A 2 6.053 -3.107 0.000 0.006 +ATOM 4 CB ALA A 2 5.986 -3.827 0.094 0.020 +ATOM 5 CA ALA A 3 6.392 -2.922 -3.797 0.008 +ATOM 6 CB ALA A 3 5.867 -2.478 -3.974 0.092 +ATOM 7 CA ALA A 4 9.020 -0.189 -3.482 0.004 +ATOM 8 CB ALA A 4 8.850 0.526 -3.296 0.095 +ATOM 9 CA ALA A 5 10.442 -1.867 -0.318 0.019 +ATOM 10 CB ALA A 5 9.849 -1.677 0.081 0.016 +ATOM 11 CA ALA A 6 11.628 -4.717 -2.535 0.010 +ATOM 12 CB ALA A 6 11.365 -5.325 -2.875 0.053 +ATOM 13 CA ALA A 7 12.576 -2.232 -5.264 0.037 +ATOM 14 CB ALA A 7 12.159 -1.961 -5.791 0.021 +ATOM 15 CA ALA A 8 14.552 -0.305 -2.675 0.036 +ATOM 16 CB ALA A 8 14.503 0.388 -2.402 0.240 +ATOM 17 CA ALA A 9 16.635 -3.409 -1.628 0.026 +ATOM 18 CB ALA A 9 16.122 -3.935 -1.354 0.007 +ATOM 19 CA ALA A 10 19.174 -2.714 -4.339 0.020 +ATOM 20 CB ALA A 10 19.172 -2.771 -5.100 0.010 +TER +ATOM 21 CA ALA B 1 22.294 3.941 -4.130 0.031 +ATOM 22 CB ALA B 1 22.109 4.393 -4.726 0.008 +ATOM 23 CA ALA B 2 19.087 5.419 -2.731 0.014 +ATOM 24 CB ALA B 2 18.874 5.898 -2.168 0.077 +ATOM 25 CA ALA B 3 16.784 7.800 -4.605 0.015 +ATOM 26 CB ALA B 3 16.637 8.003 -5.287 0.102 +ATOM 27 CA ALA B 4 13.961 7.178 -2.134 0.015 +ATOM 28 CB ALA B 4 14.368 6.818 -1.663 0.061 +ATOM 29 CA ALA B 5 13.920 10.782 -1.057 0.083 +ATOM 30 CB ALA B 5 13.332 11.239 -0.997 0.104 +ATOM 31 CA ALA B 6 16.420 10.242 1.780 0.024 +ATOM 32 CB ALA B 6 16.930 9.857 2.238 0.053 +ATOM 33 CA ALA B 7 19.141 10.626 -0.842 0.003 +ATOM 34 CB ALA B 7 19.421 10.322 -1.480 0.027 +ATOM 35 CA ALA B 8 18.836 14.415 -0.912 0.019 +ATOM 36 CB ALA B 8 18.381 14.957 -0.952 0.045 +ATOM 37 CA ALA B 9 18.668 14.757 2.900 0.014 +ATOM 38 CB ALA B 9 18.510 14.138 3.311 0.032 +ATOM 39 CA ALA B 10 22.202 16.179 3.226 0.000 +ATOM 40 CB ALA B 10 22.597 15.625 3.626 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6043.88 ENERGY -2.69422E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 3.781 0.755 0.184 0.149 +ATOM 3 CA ALA A 2 5.489 -3.422 0.000 0.014 +ATOM 4 CB ALA A 2 4.968 -3.929 0.062 0.057 +ATOM 5 CA ALA A 3 6.507 -3.016 -3.628 0.005 +ATOM 6 CB ALA A 3 6.276 -2.878 -4.325 0.013 +ATOM 7 CA ALA A 4 8.401 0.260 -2.868 0.006 +ATOM 8 CB ALA A 4 7.882 0.805 -2.909 0.120 +ATOM 9 CA ALA A 5 10.265 -1.746 -0.256 0.009 +ATOM 10 CB ALA A 5 9.955 -1.801 0.362 0.144 +ATOM 11 CA ALA A 6 10.895 -4.472 -2.927 0.005 +ATOM 12 CB ALA A 6 10.606 -5.071 -3.257 0.085 +ATOM 13 CA ALA A 7 12.040 -1.905 -5.426 0.006 +ATOM 14 CB ALA A 7 11.397 -1.979 -5.758 0.031 +ATOM 15 CA ALA A 8 13.741 -0.091 -2.582 0.010 +ATOM 16 CB ALA A 8 13.585 0.530 -2.148 0.004 +ATOM 17 CA ALA A 9 16.031 -3.058 -2.064 0.002 +ATOM 18 CB ALA A 9 15.526 -3.517 -2.006 0.017 +ATOM 19 CA ALA A 10 18.651 -1.870 -4.601 0.009 +ATOM 20 CB ALA A 10 18.582 -1.366 -5.215 0.027 +TER +ATOM 21 CA ALA B 1 21.969 3.977 -1.802 0.027 +ATOM 22 CB ALA B 1 21.664 4.368 -2.364 0.138 +ATOM 23 CA ALA B 2 18.934 4.902 0.340 0.026 +ATOM 24 CB ALA B 2 19.137 4.984 0.988 0.027 +ATOM 25 CA ALA B 3 17.439 7.908 -1.399 0.015 +ATOM 26 CB ALA B 3 17.459 8.023 -2.176 0.017 +ATOM 27 CA ALA B 4 13.997 7.435 0.064 0.058 +ATOM 28 CB ALA B 4 13.962 7.028 0.643 0.016 +ATOM 29 CA ALA B 5 14.151 10.844 1.709 0.033 +ATOM 30 CB ALA B 5 14.322 11.562 1.919 0.043 +ATOM 31 CA ALA B 6 16.603 9.522 4.310 0.022 +ATOM 32 CB ALA B 6 16.735 8.876 4.478 0.034 +ATOM 33 CA ALA B 7 19.508 10.181 1.998 0.027 +ATOM 34 CB ALA B 7 19.836 9.842 1.370 0.038 +ATOM 35 CA ALA B 8 18.229 13.755 1.800 0.044 +ATOM 36 CB ALA B 8 17.606 14.102 2.040 0.063 +ATOM 37 CA ALA B 9 18.164 13.904 5.599 0.072 +ATOM 38 CB ALA B 9 17.579 13.592 5.988 0.064 +ATOM 39 CA ALA B 10 21.922 13.292 5.701 0.000 +ATOM 40 CB ALA B 10 21.933 12.532 5.863 0.171 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6051.75 ENERGY -3.04034E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.050 +ATOM 2 CB ALA A 1 4.276 0.367 0.367 0.107 +ATOM 3 CA ALA A 2 6.186 -2.937 0.000 0.010 +ATOM 4 CB ALA A 2 5.491 -3.196 0.055 0.098 +ATOM 5 CA ALA A 3 6.957 -2.475 -3.740 0.053 +ATOM 6 CB ALA A 3 6.644 -2.667 -4.377 0.023 +ATOM 7 CA ALA A 4 8.774 0.718 -3.139 0.017 +ATOM 8 CB ALA A 4 8.734 1.514 -3.082 0.003 +ATOM 9 CA ALA A 5 10.674 -1.055 -0.392 0.019 +ATOM 10 CB ALA A 5 10.420 -1.409 0.206 0.008 +ATOM 11 CA ALA A 6 11.697 -3.719 -2.831 0.016 +ATOM 12 CB ALA A 6 11.400 -4.398 -2.882 0.011 +ATOM 13 CA ALA A 7 12.566 -1.039 -5.407 0.052 +ATOM 14 CB ALA A 7 11.994 -0.648 -5.311 0.044 +ATOM 15 CA ALA A 8 14.542 0.782 -2.785 0.007 +ATOM 16 CB ALA A 8 14.254 1.067 -2.192 0.026 +ATOM 17 CA ALA A 9 16.842 -2.178 -2.104 0.019 +ATOM 18 CB ALA A 9 16.849 -2.911 -2.242 0.049 +ATOM 19 CA ALA A 10 19.478 -0.787 -4.447 0.013 +ATOM 20 CB ALA A 10 18.892 -0.491 -4.707 0.107 +TER +ATOM 21 CA ALA B 1 21.646 3.893 -0.915 0.011 +ATOM 22 CB ALA B 1 21.250 3.794 -1.529 0.077 +ATOM 23 CA ALA B 2 19.168 4.939 1.750 0.006 +ATOM 24 CB ALA B 2 19.561 5.360 2.230 0.023 +ATOM 25 CA ALA B 3 18.547 8.295 -0.009 0.070 +ATOM 26 CB ALA B 3 18.604 8.471 -0.690 0.030 +ATOM 27 CA ALA B 4 14.836 8.284 0.802 0.037 +ATOM 28 CB ALA B 4 14.793 7.586 0.963 0.088 +ATOM 29 CA ALA B 5 15.412 10.665 3.669 0.003 +ATOM 30 CB ALA B 5 15.413 11.171 4.197 0.006 +ATOM 31 CA ALA B 6 18.045 8.538 5.340 0.024 +ATOM 32 CB ALA B 6 18.212 7.796 5.281 0.065 +ATOM 33 CA ALA B 7 20.739 10.283 3.333 0.009 +ATOM 34 CB ALA B 7 21.059 10.067 2.754 0.053 +ATOM 35 CA ALA B 8 18.855 13.651 3.170 0.032 +ATOM 36 CB ALA B 8 18.623 13.292 2.520 0.013 +ATOM 37 CA ALA B 9 18.540 13.760 6.931 0.010 +ATOM 38 CB ALA B 9 18.473 13.022 6.728 0.091 +ATOM 39 CA ALA B 10 22.136 12.905 7.582 0.000 +ATOM 40 CB ALA B 10 22.695 13.184 7.229 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6061.75 ENERGY -3.56802E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.344 0.402 0.302 0.029 +ATOM 3 CA ALA A 2 6.446 -2.704 0.000 0.033 +ATOM 4 CB ALA A 2 5.851 -3.132 0.305 0.038 +ATOM 5 CA ALA A 3 7.106 -2.193 -3.680 0.009 +ATOM 6 CB ALA A 3 6.826 -2.088 -4.423 0.061 +ATOM 7 CA ALA A 4 8.843 1.156 -3.055 0.021 +ATOM 8 CB ALA A 4 8.591 1.802 -2.911 0.026 +ATOM 9 CA ALA A 5 10.526 -0.405 -0.068 0.002 +ATOM 10 CB ALA A 5 10.060 -0.600 0.528 0.025 +ATOM 11 CA ALA A 6 11.992 -3.305 -2.060 0.007 +ATOM 12 CB ALA A 6 11.550 -3.888 -2.165 0.042 +ATOM 13 CA ALA A 7 12.785 -0.868 -4.782 0.011 +ATOM 14 CB ALA A 7 12.194 -0.727 -5.240 0.037 +ATOM 15 CA ALA A 8 14.246 1.349 -2.071 0.014 +ATOM 16 CB ALA A 8 14.186 1.530 -1.378 0.050 +ATOM 17 CA ALA A 9 16.781 -1.277 -1.131 0.010 +ATOM 18 CB ALA A 9 16.695 -2.043 -1.246 0.300 +ATOM 19 CA ALA A 10 19.187 0.246 -3.656 0.004 +ATOM 20 CB ALA A 10 19.122 0.923 -3.804 0.074 +TER +ATOM 21 CA ALA B 1 21.192 3.689 -1.211 0.022 +ATOM 22 CB ALA B 1 21.071 3.897 -1.924 0.013 +ATOM 23 CA ALA B 2 18.771 5.225 1.182 0.023 +ATOM 24 CB ALA B 2 18.924 5.525 1.851 0.109 +ATOM 25 CA ALA B 3 17.462 7.896 -1.185 0.054 +ATOM 26 CB ALA B 3 17.765 7.372 -1.574 0.042 +ATOM 27 CA ALA B 4 14.125 8.159 0.587 0.002 +ATOM 28 CB ALA B 4 13.578 7.715 0.758 0.190 +ATOM 29 CA ALA B 5 15.057 11.289 2.437 0.017 +ATOM 30 CB ALA B 5 14.659 11.730 2.917 0.015 +ATOM 31 CA ALA B 6 17.519 9.396 4.640 0.032 +ATOM 32 CB ALA B 6 17.733 8.787 4.975 0.036 +ATOM 33 CA ALA B 7 20.290 10.551 2.262 0.017 +ATOM 34 CB ALA B 7 20.405 10.078 1.746 0.018 +ATOM 35 CA ALA B 8 18.704 13.960 2.146 0.039 +ATOM 36 CB ALA B 8 18.131 13.946 1.655 0.013 +ATOM 37 CA ALA B 9 19.697 14.523 5.781 0.076 +ATOM 38 CB ALA B 9 19.776 14.074 6.347 0.052 +ATOM 39 CA ALA B 10 23.077 16.080 5.039 0.000 +ATOM 40 CB ALA B 10 23.671 16.552 4.914 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6071.75 ENERGY -1.72371E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.037 0.057 0.669 0.098 +ATOM 3 CA ALA A 2 6.070 -3.027 0.000 0.016 +ATOM 4 CB ALA A 2 5.711 -3.296 0.638 0.122 +ATOM 5 CA ALA A 3 7.451 -2.170 -3.403 0.036 +ATOM 6 CB ALA A 3 7.027 -2.115 -4.034 0.068 +ATOM 7 CA ALA A 4 8.342 1.278 -2.212 0.009 +ATOM 8 CB ALA A 4 7.957 1.642 -1.716 0.005 +ATOM 9 CA ALA A 5 10.039 -0.493 0.754 0.023 +ATOM 10 CB ALA A 5 9.631 -0.930 1.180 0.067 +ATOM 11 CA ALA A 6 11.802 -2.732 -1.829 0.058 +ATOM 12 CB ALA A 6 11.509 -3.319 -2.161 0.011 +ATOM 13 CA ALA A 7 12.696 0.453 -3.761 0.026 +ATOM 14 CB ALA A 7 12.248 0.495 -4.400 0.060 +ATOM 15 CA ALA A 8 13.831 1.996 -0.496 0.033 +ATOM 16 CB ALA A 8 13.481 2.043 0.131 0.107 +ATOM 17 CA ALA A 9 16.588 -0.585 -0.002 0.013 +ATOM 18 CB ALA A 9 15.967 -0.852 0.349 0.032 +ATOM 19 CA ALA A 10 19.041 -0.131 -2.942 0.010 +ATOM 20 CB ALA A 10 19.217 0.235 -3.551 0.021 +TER +ATOM 21 CA ALA B 1 20.711 3.165 -0.699 0.005 +ATOM 22 CB ALA B 1 20.753 3.161 -1.435 0.026 +ATOM 23 CA ALA B 2 18.044 4.145 1.881 0.016 +ATOM 24 CB ALA B 2 18.172 4.320 2.586 0.026 +ATOM 25 CA ALA B 3 16.850 6.925 -0.417 0.063 +ATOM 26 CB ALA B 3 17.032 6.558 -1.090 0.035 +ATOM 27 CA ALA B 4 13.715 7.401 1.634 0.009 +ATOM 28 CB ALA B 4 13.119 7.160 2.055 0.032 +ATOM 29 CA ALA B 5 14.042 10.930 3.033 0.008 +ATOM 30 CB ALA B 5 13.527 11.405 2.881 0.072 +ATOM 31 CA ALA B 6 16.467 9.520 5.507 0.003 +ATOM 32 CB ALA B 6 16.384 8.755 5.738 0.002 +ATOM 33 CA ALA B 7 19.312 10.385 3.151 0.006 +ATOM 34 CB ALA B 7 19.065 10.216 2.459 0.042 +ATOM 35 CA ALA B 8 18.464 14.104 3.450 0.009 +ATOM 36 CB ALA B 8 17.766 14.331 3.272 0.042 +ATOM 37 CA ALA B 9 20.784 14.205 6.492 0.010 +ATOM 38 CB ALA B 9 20.710 13.433 6.810 0.092 +ATOM 39 CA ALA B 10 23.690 16.044 4.875 0.000 +ATOM 40 CB ALA B 10 23.968 16.538 5.303 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6078.56 ENERGY -2.21988E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.233 0.026 0.551 0.046 +ATOM 3 CA ALA A 2 5.573 -3.378 0.000 0.026 +ATOM 4 CB ALA A 2 5.715 -4.063 -0.296 0.098 +ATOM 5 CA ALA A 3 7.422 -2.622 -3.186 0.013 +ATOM 6 CB ALA A 3 6.948 -2.665 -3.780 0.098 +ATOM 7 CA ALA A 4 8.313 0.792 -1.757 0.007 +ATOM 8 CB ALA A 4 7.695 1.245 -1.956 0.015 +ATOM 9 CA ALA A 5 9.944 -0.864 1.264 0.004 +ATOM 10 CB ALA A 5 9.831 -1.255 1.845 0.015 +ATOM 11 CA ALA A 6 12.234 -2.688 -1.249 0.025 +ATOM 12 CB ALA A 6 11.663 -2.910 -1.553 0.121 +ATOM 13 CA ALA A 7 12.332 0.458 -3.452 0.032 +ATOM 14 CB ALA A 7 11.715 0.948 -3.593 0.090 +ATOM 15 CA ALA A 8 14.169 2.271 -0.723 0.004 +ATOM 16 CB ALA A 8 13.748 2.677 -0.305 0.001 +ATOM 17 CA ALA A 9 15.759 -0.953 0.553 0.009 +ATOM 18 CB ALA A 9 15.854 -1.645 0.819 0.176 +ATOM 19 CA ALA A 10 18.089 -0.728 -2.461 0.005 +ATOM 20 CB ALA A 10 17.802 -0.272 -2.956 0.027 +TER +ATOM 21 CA ALA B 1 21.131 3.009 -0.120 0.028 +ATOM 22 CB ALA B 1 20.624 2.965 -0.705 0.013 +ATOM 23 CA ALA B 2 18.389 4.701 1.941 0.000 +ATOM 24 CB ALA B 2 18.491 5.226 2.441 0.060 +ATOM 25 CA ALA B 3 16.802 6.701 -0.889 0.007 +ATOM 26 CB ALA B 3 16.511 6.337 -1.404 0.030 +ATOM 27 CA ALA B 4 13.691 7.043 1.219 0.016 +ATOM 28 CB ALA B 4 13.467 6.389 1.570 0.082 +ATOM 29 CA ALA B 5 13.244 10.537 2.601 0.039 +ATOM 30 CB ALA B 5 12.552 10.682 2.574 0.032 +ATOM 31 CA ALA B 6 16.078 9.794 5.053 0.007 +ATOM 32 CB ALA B 6 16.393 9.150 5.336 0.067 +ATOM 33 CA ALA B 7 18.570 9.981 2.246 0.012 +ATOM 34 CB ALA B 7 18.845 9.555 1.757 0.062 +ATOM 35 CA ALA B 8 17.957 13.727 2.114 0.044 +ATOM 36 CB ALA B 8 17.341 14.058 2.221 0.095 +ATOM 37 CA ALA B 9 20.714 14.321 4.760 0.027 +ATOM 38 CB ALA B 9 20.739 13.719 5.324 0.066 +ATOM 39 CA ALA B 10 24.456 15.112 4.690 0.000 +ATOM 40 CB ALA B 10 24.838 15.564 5.178 0.114 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6085.12 ENERGY -2.63313E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.044 +ATOM 2 CB ALA A 1 3.917 0.126 0.716 0.005 +ATOM 3 CA ALA A 2 6.422 -2.689 0.000 0.051 +ATOM 4 CB ALA A 2 6.079 -3.346 0.110 0.066 +ATOM 5 CA ALA A 3 7.770 -0.986 -3.086 0.017 +ATOM 6 CB ALA A 3 8.312 -0.633 -3.500 0.022 +ATOM 7 CA ALA A 4 8.459 2.092 -1.055 0.020 +ATOM 8 CB ALA A 4 7.923 2.331 -0.516 0.008 +ATOM 9 CA ALA A 5 10.449 0.110 1.457 0.004 +ATOM 10 CB ALA A 5 10.164 -0.464 1.855 0.049 +ATOM 11 CA ALA A 6 11.879 -2.031 -1.406 0.006 +ATOM 12 CB ALA A 6 11.903 -2.453 -2.076 0.023 +ATOM 13 CA ALA A 7 13.344 1.097 -3.024 0.007 +ATOM 14 CB ALA A 7 12.751 1.416 -3.339 0.020 +ATOM 15 CA ALA A 8 13.760 2.568 0.500 0.014 +ATOM 16 CB ALA A 8 13.779 2.768 1.213 0.047 +ATOM 17 CA ALA A 9 15.792 -0.485 1.441 0.010 +ATOM 18 CB ALA A 9 15.582 -1.169 1.404 0.180 +ATOM 19 CA ALA A 10 18.414 0.442 -1.137 0.051 +ATOM 20 CB ALA A 10 18.317 0.928 -1.729 0.038 +TER +ATOM 21 CA ALA B 1 21.310 3.581 0.985 0.033 +ATOM 22 CB ALA B 1 20.918 3.927 0.465 0.060 +ATOM 23 CA ALA B 2 19.020 5.158 3.531 0.043 +ATOM 24 CB ALA B 2 19.192 5.538 4.070 0.054 +ATOM 25 CA ALA B 3 17.268 7.296 0.934 0.002 +ATOM 26 CB ALA B 3 17.467 6.897 0.339 0.024 +ATOM 27 CA ALA B 4 14.129 7.552 3.034 0.010 +ATOM 28 CB ALA B 4 14.307 7.048 3.613 0.078 +ATOM 29 CA ALA B 5 13.833 10.805 4.959 0.021 +ATOM 30 CB ALA B 5 13.583 11.179 5.579 0.081 +ATOM 31 CA ALA B 6 16.733 9.594 7.073 0.012 +ATOM 32 CB ALA B 6 16.787 8.921 7.325 0.007 +ATOM 33 CA ALA B 7 19.116 10.156 4.219 0.084 +ATOM 34 CB ALA B 7 18.600 9.715 3.989 0.038 +ATOM 35 CA ALA B 8 18.685 13.941 4.387 0.021 +ATOM 36 CB ALA B 8 18.065 14.300 4.481 0.025 +ATOM 37 CA ALA B 9 20.694 13.981 7.669 0.072 +ATOM 38 CB ALA B 9 20.223 13.680 8.183 0.117 +ATOM 39 CA ALA B 10 24.434 13.363 7.450 0.000 +ATOM 40 CB ALA B 10 25.086 13.304 7.732 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6095.12 ENERGY -3.50723E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.048 +ATOM 2 CB ALA A 1 4.091 0.420 0.563 0.005 +ATOM 3 CA ALA A 2 5.885 -3.151 0.000 0.020 +ATOM 4 CB ALA A 2 5.678 -3.826 -0.063 0.031 +ATOM 5 CA ALA A 3 7.789 -1.659 -3.009 0.075 +ATOM 6 CB ALA A 3 7.536 -1.792 -3.741 0.089 +ATOM 7 CA ALA A 4 8.581 1.392 -0.903 0.017 +ATOM 8 CB ALA A 4 8.298 1.841 -0.455 0.097 +ATOM 9 CA ALA A 5 9.593 -1.028 1.839 0.025 +ATOM 10 CB ALA A 5 8.875 -1.238 1.915 0.018 +ATOM 11 CA ALA A 6 11.942 -2.877 -0.467 0.027 +ATOM 12 CB ALA A 6 11.983 -3.592 -0.602 0.027 +ATOM 13 CA ALA A 7 13.228 0.374 -1.957 0.015 +ATOM 14 CB ALA A 7 12.903 0.791 -2.489 0.030 +ATOM 15 CA ALA A 8 13.823 1.800 1.507 0.028 +ATOM 16 CB ALA A 8 13.271 1.795 1.927 0.127 +ATOM 17 CA ALA A 9 15.837 -1.284 2.329 0.002 +ATOM 18 CB ALA A 9 15.283 -1.722 2.129 0.054 +ATOM 19 CA ALA A 10 18.387 -0.397 -0.340 0.012 +ATOM 20 CB ALA A 10 18.135 0.233 -0.600 0.086 +TER +ATOM 21 CA ALA B 1 21.341 1.966 2.010 0.006 +ATOM 22 CB ALA B 1 21.343 1.760 1.247 0.053 +ATOM 23 CA ALA B 2 18.481 3.959 3.502 0.012 +ATOM 24 CB ALA B 2 18.306 4.179 4.178 0.011 +ATOM 25 CA ALA B 3 16.659 6.430 1.337 0.004 +ATOM 26 CB ALA B 3 16.432 6.463 0.603 0.006 +ATOM 27 CA ALA B 4 14.230 7.338 4.092 0.003 +ATOM 28 CB ALA B 4 14.662 7.064 4.625 0.036 +ATOM 29 CA ALA B 5 14.895 10.764 5.605 0.034 +ATOM 30 CB ALA B 5 14.276 11.163 5.689 0.105 +ATOM 31 CA ALA B 6 17.896 9.104 7.340 0.009 +ATOM 32 CB ALA B 6 17.879 8.365 7.632 0.088 +ATOM 33 CA ALA B 7 20.217 9.938 4.495 0.048 +ATOM 34 CB ALA B 7 20.566 9.851 3.797 0.033 +ATOM 35 CA ALA B 8 19.131 13.558 4.793 0.037 +ATOM 36 CB ALA B 8 18.418 13.717 4.931 0.091 +ATOM 37 CA ALA B 9 19.935 13.552 8.482 0.033 +ATOM 38 CB ALA B 9 19.485 13.305 9.025 0.071 +ATOM 39 CA ALA B 10 23.172 11.685 8.020 0.000 +ATOM 40 CB ALA B 10 23.713 11.422 8.392 0.204 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6104.73 ENERGY -2.74121E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.007 0.441 0.561 0.069 +ATOM 3 CA ALA A 2 5.800 -3.224 0.000 0.016 +ATOM 4 CB ALA A 2 5.498 -3.836 -0.191 0.071 +ATOM 5 CA ALA A 3 8.167 -1.968 -2.671 0.005 +ATOM 6 CB ALA A 3 7.869 -2.543 -3.076 0.043 +ATOM 7 CA ALA A 4 9.100 1.070 -0.591 0.030 +ATOM 8 CB ALA A 4 8.584 1.555 -0.373 0.014 +ATOM 9 CA ALA A 5 9.607 -1.188 2.432 0.015 +ATOM 10 CB ALA A 5 9.591 -1.765 2.804 0.031 +ATOM 11 CA ALA A 6 12.107 -3.206 0.432 0.003 +ATOM 12 CB ALA A 6 11.864 -3.597 -0.085 0.036 +ATOM 13 CA ALA A 7 13.548 -0.070 -0.986 0.014 +ATOM 14 CB ALA A 7 13.423 0.455 -1.479 0.030 +ATOM 15 CA ALA A 8 14.168 1.206 2.571 0.010 +ATOM 16 CB ALA A 8 13.494 0.999 2.824 0.116 +ATOM 17 CA ALA A 9 15.892 -2.100 3.515 0.025 +ATOM 18 CB ALA A 9 15.919 -2.798 3.308 0.058 +ATOM 19 CA ALA A 10 18.689 -1.409 0.973 0.008 +ATOM 20 CB ALA A 10 18.795 -0.754 1.037 0.013 +TER +ATOM 21 CA ALA B 1 21.861 1.806 2.901 0.020 +ATOM 22 CB ALA B 1 21.814 1.567 2.206 0.007 +ATOM 23 CA ALA B 2 19.387 4.056 4.734 0.028 +ATOM 24 CB ALA B 2 19.708 4.477 5.308 0.002 +ATOM 25 CA ALA B 3 17.325 6.285 2.534 0.022 +ATOM 26 CB ALA B 3 16.978 6.077 1.925 0.019 +ATOM 27 CA ALA B 4 14.857 6.823 5.297 0.029 +ATOM 28 CB ALA B 4 14.584 6.247 5.624 0.013 +ATOM 29 CA ALA B 5 16.089 9.765 7.357 0.012 +ATOM 30 CB ALA B 5 15.887 10.290 7.819 0.022 +ATOM 31 CA ALA B 6 19.021 7.738 8.777 0.009 +ATOM 32 CB ALA B 6 18.761 7.076 8.979 0.065 +ATOM 33 CA ALA B 7 21.266 8.573 5.796 0.054 +ATOM 34 CB ALA B 7 21.740 8.707 5.149 0.018 +ATOM 35 CA ALA B 8 20.052 12.181 6.226 0.102 +ATOM 36 CB ALA B 8 19.650 12.781 5.879 0.111 +ATOM 37 CA ALA B 9 19.702 12.118 10.044 0.036 +ATOM 38 CB ALA B 9 19.107 11.832 10.219 0.031 +ATOM 39 CA ALA B 10 23.484 11.782 10.483 0.000 +ATOM 40 CB ALA B 10 24.060 11.366 10.726 0.076 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6112.59 ENERGY -3.40042E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.418 0.283 0.281 0.028 +ATOM 3 CA ALA A 2 6.405 -2.806 0.000 0.015 +ATOM 4 CB ALA A 2 6.328 -3.504 0.116 0.012 +ATOM 5 CA ALA A 3 8.818 -0.688 -1.939 0.037 +ATOM 6 CB ALA A 3 9.026 -0.057 -2.282 0.024 +ATOM 7 CA ALA A 4 9.778 1.107 1.193 0.013 +ATOM 8 CB ALA A 4 9.313 1.532 1.571 0.027 +ATOM 9 CA ALA A 5 10.244 -2.366 2.643 0.015 +ATOM 10 CB ALA A 5 9.472 -2.446 2.831 0.050 +ATOM 11 CA ALA A 6 12.417 -3.204 -0.355 0.003 +ATOM 12 CB ALA A 6 12.247 -3.499 -0.984 0.054 +ATOM 13 CA ALA A 7 14.307 0.052 0.232 0.006 +ATOM 14 CB ALA A 7 14.022 0.556 -0.264 0.007 +ATOM 15 CA ALA A 8 14.611 -0.739 3.966 0.011 +ATOM 16 CB ALA A 8 14.263 -0.624 4.557 0.006 +ATOM 17 CA ALA A 9 16.190 -4.117 3.099 0.038 +ATOM 18 CB ALA A 9 15.925 -4.762 2.805 0.027 +ATOM 19 CA ALA A 10 18.812 -2.081 1.263 0.041 +ATOM 20 CB ALA A 10 18.865 -1.375 1.247 0.089 +TER +ATOM 21 CA ALA B 1 22.624 -0.651 5.010 0.053 +ATOM 22 CB ALA B 1 22.275 -0.536 4.382 0.057 +ATOM 23 CA ALA B 2 19.457 0.791 6.686 0.097 +ATOM 24 CB ALA B 2 19.581 0.646 7.449 0.207 +ATOM 25 CA ALA B 3 18.852 4.453 7.458 0.019 +ATOM 26 CB ALA B 3 18.563 4.898 6.920 0.129 +ATOM 27 CA ALA B 4 15.446 3.455 8.783 0.004 +ATOM 28 CB ALA B 4 15.075 2.757 8.700 0.195 +ATOM 29 CA ALA B 5 16.261 4.574 12.315 0.012 +ATOM 30 CB ALA B 5 15.978 4.908 12.901 0.069 +ATOM 31 CA ALA B 6 18.861 1.741 12.353 0.062 +ATOM 32 CB ALA B 6 18.977 1.038 12.122 0.009 +ATOM 33 CA ALA B 7 21.442 4.069 10.821 0.012 +ATOM 34 CB ALA B 7 21.724 3.525 10.371 0.139 +ATOM 35 CA ALA B 8 20.327 6.773 13.194 0.025 +ATOM 36 CB ALA B 8 19.820 7.358 13.269 0.119 +ATOM 37 CA ALA B 9 21.498 4.752 16.265 0.050 +ATOM 38 CB ALA B 9 21.616 4.240 16.788 0.039 +ATOM 39 CA ALA B 10 25.036 6.178 15.738 0.000 +ATOM 40 CB ALA B 10 25.299 5.772 15.177 0.101 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6122.41 ENERGY -2.51393E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.302 0.239 0.405 0.014 +ATOM 3 CA ALA A 2 5.690 -3.260 0.000 0.001 +ATOM 4 CB ALA A 2 5.508 -3.897 -0.366 0.027 +ATOM 5 CA ALA A 3 8.796 -1.369 -1.171 0.023 +ATOM 6 CB ALA A 3 8.820 -0.838 -1.607 0.123 +ATOM 7 CA ALA A 4 9.319 0.161 2.258 0.012 +ATOM 8 CB ALA A 4 8.638 0.337 2.554 0.007 +ATOM 9 CA ALA A 5 10.148 -3.253 3.741 0.004 +ATOM 10 CB ALA A 5 9.518 -3.164 4.065 0.011 +ATOM 11 CA ALA A 6 12.027 -4.080 0.590 0.010 +ATOM 12 CB ALA A 6 11.724 -4.169 -0.108 0.005 +ATOM 13 CA ALA A 7 13.882 -0.779 0.757 0.012 +ATOM 14 CB ALA A 7 13.629 -0.074 0.702 0.086 +ATOM 15 CA ALA A 8 14.760 -1.391 4.435 0.012 +ATOM 16 CB ALA A 8 14.339 -1.532 5.038 0.048 +ATOM 17 CA ALA A 9 15.884 -4.957 3.620 0.028 +ATOM 18 CB ALA A 9 15.605 -5.646 3.499 0.013 +ATOM 19 CA ALA A 10 18.708 -3.617 1.424 0.003 +ATOM 20 CB ALA A 10 19.155 -3.099 1.723 0.105 +TER +ATOM 21 CA ALA B 1 21.235 -1.767 5.490 0.013 +ATOM 22 CB ALA B 1 21.173 -1.085 5.283 0.008 +ATOM 23 CA ALA B 2 18.489 -1.352 8.094 0.030 +ATOM 24 CB ALA B 2 18.797 -1.736 8.682 0.023 +ATOM 25 CA ALA B 3 18.970 2.431 8.025 0.004 +ATOM 26 CB ALA B 3 18.914 3.141 8.035 0.018 +ATOM 27 CA ALA B 4 15.502 2.850 9.585 0.007 +ATOM 28 CB ALA B 4 15.291 2.207 9.474 0.047 +ATOM 29 CA ALA B 5 15.599 2.416 13.324 0.002 +ATOM 30 CB ALA B 5 14.884 2.760 13.457 0.021 +ATOM 31 CA ALA B 6 18.106 -0.388 12.825 0.004 +ATOM 32 CB ALA B 6 17.609 -0.900 12.576 0.138 +ATOM 33 CA ALA B 7 20.952 2.088 12.198 0.001 +ATOM 34 CB ALA B 7 21.159 2.650 11.769 0.113 +ATOM 35 CA ALA B 8 19.796 4.217 15.085 0.008 +ATOM 36 CB ALA B 8 19.201 4.524 15.345 0.026 +ATOM 37 CA ALA B 9 22.445 2.691 17.397 0.002 +ATOM 38 CB ALA B 9 22.852 2.156 17.309 0.163 +ATOM 39 CA ALA B 10 25.909 4.126 16.625 0.000 +ATOM 40 CB ALA B 10 25.444 4.622 16.589 0.088 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6130.79 ENERGY -2.53548E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.002 0.511 0.471 0.002 +ATOM 3 CA ALA A 2 5.837 -3.256 0.000 0.013 +ATOM 4 CB ALA A 2 5.704 -3.925 -0.380 0.011 +ATOM 5 CA ALA A 3 8.949 -1.564 -1.427 0.020 +ATOM 6 CB ALA A 3 8.785 -1.181 -2.067 0.151 +ATOM 7 CA ALA A 4 9.744 -0.107 1.916 0.024 +ATOM 8 CB ALA A 4 9.223 0.223 2.357 0.037 +ATOM 9 CA ALA A 5 10.249 -3.503 3.470 0.006 +ATOM 10 CB ALA A 5 9.739 -4.071 3.463 0.051 +ATOM 11 CA ALA A 6 12.236 -4.650 0.415 0.004 +ATOM 12 CB ALA A 6 11.968 -4.531 -0.261 0.016 +ATOM 13 CA ALA A 7 14.264 -1.392 0.608 0.007 +ATOM 14 CB ALA A 7 13.748 -0.932 0.913 0.029 +ATOM 15 CA ALA A 8 15.246 -2.121 4.201 0.004 +ATOM 16 CB ALA A 8 14.827 -2.054 4.774 0.027 +ATOM 17 CA ALA A 9 15.282 -5.829 3.448 0.024 +ATOM 18 CB ALA A 9 15.078 -6.502 3.208 0.112 +ATOM 19 CA ALA A 10 18.495 -5.546 1.531 0.019 +ATOM 20 CB ALA A 10 18.181 -4.839 1.272 0.027 +TER +ATOM 21 CA ALA B 1 21.383 -2.584 5.787 0.043 +ATOM 22 CB ALA B 1 21.546 -1.866 5.553 0.022 +ATOM 23 CA ALA B 2 18.568 -2.708 8.328 0.010 +ATOM 24 CB ALA B 2 19.065 -2.908 8.874 0.027 +ATOM 25 CA ALA B 3 18.365 1.125 8.331 0.009 +ATOM 26 CB ALA B 3 18.765 1.231 7.701 0.069 +ATOM 27 CA ALA B 4 14.819 0.801 9.611 0.014 +ATOM 28 CB ALA B 4 14.439 0.259 9.418 0.037 +ATOM 29 CA ALA B 5 16.305 1.765 12.964 0.019 +ATOM 30 CB ALA B 5 15.793 1.954 13.485 0.078 +ATOM 31 CA ALA B 6 17.832 -1.646 13.272 0.010 +ATOM 32 CB ALA B 6 17.701 -2.091 12.710 0.112 +ATOM 33 CA ALA B 7 21.310 -0.207 12.781 0.014 +ATOM 34 CB ALA B 7 21.443 0.055 12.134 0.015 +ATOM 35 CA ALA B 8 20.447 2.341 15.539 0.033 +ATOM 36 CB ALA B 8 20.271 2.833 16.100 0.016 +ATOM 37 CA ALA B 9 22.977 0.363 17.625 0.015 +ATOM 38 CB ALA B 9 22.992 -0.348 17.295 0.220 +ATOM 39 CA ALA B 10 26.420 1.513 18.686 0.000 +ATOM 40 CB ALA B 10 26.094 2.069 19.037 0.218 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6140.79 ENERGY -2.01713E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.214 0.483 0.350 0.032 +ATOM 3 CA ALA A 2 5.960 -3.136 0.000 0.008 +ATOM 4 CB ALA A 2 5.547 -3.736 0.071 0.091 +ATOM 5 CA ALA A 3 8.544 -1.612 -2.294 0.016 +ATOM 6 CB ALA A 3 8.524 -1.390 -3.002 0.237 +ATOM 7 CA ALA A 4 10.068 0.211 0.632 0.018 +ATOM 8 CB ALA A 4 9.678 0.736 1.037 0.042 +ATOM 9 CA ALA A 5 9.627 -2.959 2.727 0.019 +ATOM 10 CB ALA A 5 9.059 -2.898 3.169 0.034 +ATOM 11 CA ALA A 6 11.141 -4.857 -0.226 0.018 +ATOM 12 CB ALA A 6 10.825 -5.356 -0.709 0.029 +ATOM 13 CA ALA A 7 13.994 -2.459 -0.120 0.041 +ATOM 14 CB ALA A 7 13.716 -1.817 -0.319 0.044 +ATOM 15 CA ALA A 8 14.450 -2.982 3.598 0.023 +ATOM 16 CB ALA A 8 13.889 -2.761 3.948 0.063 +ATOM 17 CA ALA A 9 14.553 -6.750 3.081 0.014 +ATOM 18 CB ALA A 9 13.985 -6.934 2.667 0.011 +ATOM 19 CA ALA A 10 17.431 -6.299 0.592 0.026 +ATOM 20 CB ALA A 10 16.990 -5.733 0.433 0.001 +TER +ATOM 21 CA ALA B 1 21.038 -3.459 5.326 0.010 +ATOM 22 CB ALA B 1 20.628 -3.031 5.069 0.037 +ATOM 23 CA ALA B 2 18.353 -3.172 7.975 0.011 +ATOM 24 CB ALA B 2 18.308 -2.977 8.683 0.033 +ATOM 25 CA ALA B 3 18.182 0.610 7.655 0.013 +ATOM 26 CB ALA B 3 18.426 0.386 6.936 0.084 +ATOM 27 CA ALA B 4 14.826 0.412 9.307 0.025 +ATOM 28 CB ALA B 4 14.662 -0.123 8.873 0.142 +ATOM 29 CA ALA B 5 15.851 1.902 12.648 0.012 +ATOM 30 CB ALA B 5 15.322 2.196 12.994 0.019 +ATOM 31 CA ALA B 6 17.516 -1.343 13.786 0.021 +ATOM 32 CB ALA B 6 17.569 -1.994 13.505 0.066 +ATOM 33 CA ALA B 7 20.590 -0.341 11.838 0.049 +ATOM 34 CB ALA B 7 20.529 0.200 11.422 0.011 +ATOM 35 CA ALA B 8 21.894 1.825 14.672 0.002 +ATOM 36 CB ALA B 8 21.871 2.437 15.147 0.052 +ATOM 37 CA ALA B 9 22.023 0.129 18.095 0.001 +ATOM 38 CB ALA B 9 21.933 -0.650 17.962 0.086 +ATOM 39 CA ALA B 10 25.783 0.482 18.006 0.000 +ATOM 40 CB ALA B 10 25.940 -0.235 17.975 0.103 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6150.79 ENERGY -2.29392E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.282 0.537 0.131 0.066 +ATOM 3 CA ALA A 2 5.990 -3.102 0.000 0.004 +ATOM 4 CB ALA A 2 6.221 -3.661 -0.329 0.012 +ATOM 5 CA ALA A 3 9.066 -1.175 -1.133 0.010 +ATOM 6 CB ALA A 3 9.149 -0.818 -1.846 0.056 +ATOM 7 CA ALA A 4 10.098 -0.665 2.486 0.016 +ATOM 8 CB ALA A 4 10.004 -0.510 3.249 0.056 +ATOM 9 CA ALA A 5 9.220 -4.255 3.284 0.015 +ATOM 10 CB ALA A 5 8.589 -4.518 3.092 0.007 +ATOM 11 CA ALA A 6 11.587 -5.565 0.547 0.025 +ATOM 12 CB ALA A 6 11.426 -5.438 -0.153 0.007 +ATOM 13 CA ALA A 7 14.124 -2.886 1.219 0.011 +ATOM 14 CB ALA A 7 13.734 -2.240 1.281 0.054 +ATOM 15 CA ALA A 8 14.599 -4.219 4.690 0.044 +ATOM 16 CB ALA A 8 14.272 -4.096 5.347 0.047 +ATOM 17 CA ALA A 9 14.520 -7.800 3.335 0.014 +ATOM 18 CB ALA A 9 13.972 -8.186 3.222 0.023 +ATOM 19 CA ALA A 10 17.545 -7.140 1.057 0.008 +ATOM 20 CB ALA A 10 17.410 -6.435 0.742 0.093 +TER +ATOM 21 CA ALA B 1 21.424 -3.879 4.925 0.025 +ATOM 22 CB ALA B 1 21.428 -3.110 4.884 0.061 +ATOM 23 CA ALA B 2 19.704 -4.076 8.261 0.068 +ATOM 24 CB ALA B 2 19.837 -4.560 8.806 0.014 +ATOM 25 CA ALA B 3 18.999 -0.320 7.971 0.045 +ATOM 26 CB ALA B 3 18.789 -0.017 7.276 0.099 +ATOM 27 CA ALA B 4 15.548 -0.751 9.381 0.015 +ATOM 28 CB ALA B 4 15.026 -0.987 9.829 0.022 +ATOM 29 CA ALA B 5 16.372 1.086 12.625 0.034 +ATOM 30 CB ALA B 5 15.823 1.565 12.384 0.063 +ATOM 31 CA ALA B 6 18.006 -2.204 13.561 0.018 +ATOM 32 CB ALA B 6 17.756 -2.930 13.555 0.003 +ATOM 33 CA ALA B 7 21.253 -0.416 12.588 0.009 +ATOM 34 CB ALA B 7 21.434 0.247 12.320 0.119 +ATOM 35 CA ALA B 8 21.089 1.524 15.850 0.001 +ATOM 36 CB ALA B 8 20.353 1.772 15.864 0.033 +ATOM 37 CA ALA B 9 22.478 -1.578 17.648 0.094 +ATOM 38 CB ALA B 9 22.540 -1.925 16.960 0.110 +ATOM 39 CA ALA B 10 24.570 0.550 19.933 0.000 +ATOM 40 CB ALA B 10 24.963 -0.069 20.049 0.065 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6160.35 ENERGY -2.23528E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.285 0.058 0.520 0.025 +ATOM 3 CA ALA A 2 5.575 -3.359 0.000 0.011 +ATOM 4 CB ALA A 2 5.445 -3.785 -0.596 0.025 +ATOM 5 CA ALA A 3 8.892 -1.504 -0.126 0.002 +ATOM 6 CB ALA A 3 9.144 -1.033 -0.624 0.035 +ATOM 7 CA ALA A 4 9.377 -2.143 3.536 0.012 +ATOM 8 CB ALA A 4 9.155 -1.668 4.065 0.063 +ATOM 9 CA ALA A 5 8.878 -5.805 2.878 0.014 +ATOM 10 CB ALA A 5 8.407 -6.335 3.130 0.024 +ATOM 11 CA ALA A 6 11.225 -5.482 -0.089 0.021 +ATOM 12 CB ALA A 6 11.088 -5.089 -0.673 0.017 +ATOM 13 CA ALA A 7 13.739 -3.684 2.196 0.011 +ATOM 14 CB ALA A 7 13.436 -3.048 2.500 0.022 +ATOM 15 CA ALA A 8 13.156 -6.428 4.796 0.027 +ATOM 16 CB ALA A 8 12.583 -6.044 5.030 0.014 +ATOM 17 CA ALA A 9 13.887 -9.285 2.405 0.004 +ATOM 18 CB ALA A 9 13.440 -9.531 1.909 0.055 +ATOM 19 CA ALA A 10 16.953 -7.440 1.074 0.011 +ATOM 20 CB ALA A 10 16.742 -6.696 1.057 0.021 +TER +ATOM 21 CA ALA B 1 20.235 -5.941 4.168 0.007 +ATOM 22 CB ALA B 1 20.014 -5.359 3.758 0.115 +ATOM 23 CA ALA B 2 19.645 -5.100 7.760 0.057 +ATOM 24 CB ALA B 2 20.017 -5.571 8.152 0.014 +ATOM 25 CA ALA B 3 19.062 -1.351 8.199 0.023 +ATOM 26 CB ALA B 3 19.106 -0.716 7.815 0.010 +ATOM 27 CA ALA B 4 15.451 -2.013 9.113 0.004 +ATOM 28 CB ALA B 4 15.156 -2.656 9.065 0.212 +ATOM 29 CA ALA B 5 16.070 -1.850 12.805 0.024 +ATOM 30 CB ALA B 5 15.759 -2.028 13.453 0.060 +ATOM 31 CA ALA B 6 18.460 -4.832 12.540 0.035 +ATOM 32 CB ALA B 6 18.580 -5.346 11.984 0.097 +ATOM 33 CA ALA B 7 20.844 -1.920 12.870 0.012 +ATOM 34 CB ALA B 7 20.847 -1.206 12.885 0.145 +ATOM 35 CA ALA B 8 19.728 -1.394 16.416 0.045 +ATOM 36 CB ALA B 8 19.141 -1.110 16.779 0.204 +ATOM 37 CA ALA B 9 21.534 -4.582 17.547 0.080 +ATOM 38 CB ALA B 9 22.126 -4.166 17.137 0.138 +ATOM 39 CA ALA B 10 22.666 -1.843 19.917 0.000 +ATOM 40 CB ALA B 10 23.157 -1.450 20.241 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6169.99 ENERGY -2.44271E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.227 0.279 0.552 0.033 +ATOM 3 CA ALA A 2 5.878 -3.172 0.000 0.001 +ATOM 4 CB ALA A 2 5.945 -3.852 -0.303 0.018 +ATOM 5 CA ALA A 3 9.078 -1.184 -0.209 0.021 +ATOM 6 CB ALA A 3 9.073 -0.470 -0.413 0.023 +ATOM 7 CA ALA A 4 9.193 -1.174 3.585 0.005 +ATOM 8 CB ALA A 4 8.716 -0.880 4.045 0.019 +ATOM 9 CA ALA A 5 8.387 -4.908 3.599 0.005 +ATOM 10 CB ALA A 5 7.837 -5.260 3.243 0.022 +ATOM 11 CA ALA A 6 11.243 -5.518 1.231 0.009 +ATOM 12 CB ALA A 6 11.155 -5.452 0.459 0.010 +ATOM 13 CA ALA A 7 13.505 -3.020 2.963 0.003 +ATOM 14 CB ALA A 7 13.401 -2.287 3.153 0.033 +ATOM 15 CA ALA A 8 13.100 -4.899 6.196 0.002 +ATOM 16 CB ALA A 8 12.808 -4.907 6.852 0.026 +ATOM 17 CA ALA A 9 13.195 -8.133 4.228 0.019 +ATOM 18 CB ALA A 9 12.882 -8.216 3.521 0.012 +ATOM 19 CA ALA A 10 16.725 -7.568 2.936 0.006 +ATOM 20 CB ALA A 10 16.778 -6.994 2.494 0.020 +TER +ATOM 21 CA ALA B 1 19.832 -3.998 4.611 0.027 +ATOM 22 CB ALA B 1 19.108 -3.848 4.439 0.032 +ATOM 23 CA ALA B 2 20.578 -2.185 7.919 0.013 +ATOM 24 CB ALA B 2 21.179 -2.081 8.293 0.011 +ATOM 25 CA ALA B 3 19.168 1.328 7.551 0.021 +ATOM 26 CB ALA B 3 19.289 1.807 6.988 0.056 +ATOM 27 CA ALA B 4 15.559 0.135 8.211 0.010 +ATOM 28 CB ALA B 4 15.138 -0.398 8.001 0.089 +ATOM 29 CA ALA B 5 15.684 1.224 11.829 0.010 +ATOM 30 CB ALA B 5 15.403 0.880 12.502 0.066 +ATOM 31 CA ALA B 6 18.619 -1.218 12.511 0.025 +ATOM 32 CB ALA B 6 18.356 -1.859 12.192 0.138 +ATOM 33 CA ALA B 7 21.050 1.669 11.943 0.028 +ATOM 34 CB ALA B 7 21.095 2.136 11.330 0.061 +ATOM 35 CA ALA B 8 19.502 4.086 14.485 0.024 +ATOM 36 CB ALA B 8 18.898 4.649 14.310 0.130 +ATOM 37 CA ALA B 9 20.589 3.240 18.115 0.062 +ATOM 38 CB ALA B 9 20.106 2.846 17.891 0.219 +ATOM 39 CA ALA B 10 24.191 3.105 19.293 0.000 +ATOM 40 CB ALA B 10 24.395 3.016 20.054 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6178.22 ENERGY -1.34550E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.213 0.342 0.516 0.038 +ATOM 3 CA ALA A 2 5.709 -3.272 0.000 0.010 +ATOM 4 CB ALA A 2 5.625 -3.971 -0.224 0.012 +ATOM 5 CA ALA A 3 8.999 -1.548 -0.656 0.012 +ATOM 6 CB ALA A 3 9.126 -1.179 -1.231 0.031 +ATOM 7 CA ALA A 4 8.909 0.508 2.528 0.011 +ATOM 8 CB ALA A 4 8.351 0.946 2.694 0.018 +ATOM 9 CA ALA A 5 8.199 -2.694 4.463 0.010 +ATOM 10 CB ALA A 5 7.549 -3.043 4.484 0.003 +ATOM 11 CA ALA A 6 10.739 -4.518 2.300 0.003 +ATOM 12 CB ALA A 6 10.524 -4.540 1.584 0.036 +ATOM 13 CA ALA A 7 13.305 -1.875 3.153 0.006 +ATOM 14 CB ALA A 7 13.220 -1.124 3.007 0.034 +ATOM 15 CA ALA A 8 12.286 -2.109 6.774 0.005 +ATOM 16 CB ALA A 8 11.796 -1.759 7.244 0.050 +ATOM 17 CA ALA A 9 12.743 -5.889 6.545 0.006 +ATOM 18 CB ALA A 9 12.301 -6.101 6.002 0.028 +ATOM 19 CA ALA A 10 16.308 -5.725 5.173 0.004 +ATOM 20 CB ALA A 10 16.376 -5.394 4.571 0.009 +TER +ATOM 21 CA ALA B 1 19.476 -0.869 4.703 0.031 +ATOM 22 CB ALA B 1 18.801 -0.584 4.400 0.017 +ATOM 23 CA ALA B 2 20.513 2.125 6.873 0.003 +ATOM 24 CB ALA B 2 21.148 2.461 6.959 0.030 +ATOM 25 CA ALA B 3 18.308 4.256 4.661 0.027 +ATOM 26 CB ALA B 3 18.291 4.144 3.941 0.035 +ATOM 27 CA ALA B 4 15.210 2.748 6.200 0.026 +ATOM 28 CB ALA B 4 15.108 2.013 6.429 0.112 +ATOM 29 CA ALA B 5 15.096 6.184 7.631 0.060 +ATOM 30 CB ALA B 5 14.692 6.602 8.182 0.014 +ATOM 31 CA ALA B 6 18.014 5.608 10.148 0.009 +ATOM 32 CB ALA B 6 18.251 4.903 9.893 0.018 +ATOM 33 CA ALA B 7 21.371 7.319 9.974 0.017 +ATOM 34 CB ALA B 7 21.940 6.741 9.761 0.026 +ATOM 35 CA ALA B 8 19.542 10.514 8.914 0.115 +ATOM 36 CB ALA B 8 19.188 10.612 8.450 0.100 +ATOM 37 CA ALA B 9 19.935 11.397 12.603 0.049 +ATOM 38 CB ALA B 9 19.389 11.294 13.111 0.015 +ATOM 39 CA ALA B 10 23.159 9.547 13.003 0.000 +ATOM 40 CB ALA B 10 23.132 8.826 13.291 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6188.22 ENERGY -3.35792E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.406 0.188 0.413 0.020 +ATOM 3 CA ALA A 2 5.220 -3.511 0.000 0.004 +ATOM 4 CB ALA A 2 4.670 -3.998 -0.127 0.013 +ATOM 5 CA ALA A 3 8.501 -2.154 -1.341 0.006 +ATOM 6 CB ALA A 3 8.663 -1.876 -1.985 0.019 +ATOM 7 CA ALA A 4 8.954 0.016 1.759 0.017 +ATOM 8 CB ALA A 4 8.728 0.664 1.995 0.009 +ATOM 9 CA ALA A 5 7.757 -2.954 3.817 0.013 +ATOM 10 CB ALA A 5 7.153 -3.345 3.689 0.015 +ATOM 11 CA ALA A 6 10.541 -5.021 2.344 0.011 +ATOM 12 CB ALA A 6 10.624 -5.548 1.815 0.017 +ATOM 13 CA ALA A 7 12.894 -2.141 2.873 0.001 +ATOM 14 CB ALA A 7 12.895 -1.511 2.524 0.010 +ATOM 15 CA ALA A 8 11.772 -1.924 6.495 0.005 +ATOM 16 CB ALA A 8 11.213 -1.609 6.725 0.008 +ATOM 17 CA ALA A 9 12.883 -5.489 7.153 0.012 +ATOM 18 CB ALA A 9 12.652 -6.100 6.782 0.053 +ATOM 19 CA ALA A 10 16.133 -4.706 5.350 0.015 +ATOM 20 CB ALA A 10 16.132 -4.209 4.814 0.027 +TER +ATOM 21 CA ALA B 1 19.603 -1.021 4.522 0.063 +ATOM 22 CB ALA B 1 18.948 -0.712 4.371 0.003 +ATOM 23 CA ALA B 2 19.444 2.383 6.181 0.009 +ATOM 24 CB ALA B 2 20.170 2.125 6.192 0.118 +ATOM 25 CA ALA B 3 18.392 4.281 2.972 0.064 +ATOM 26 CB ALA B 3 18.288 3.723 2.587 0.094 +ATOM 27 CA ALA B 4 14.684 4.392 3.898 0.013 +ATOM 28 CB ALA B 4 14.258 3.928 4.278 0.073 +ATOM 29 CA ALA B 5 14.904 7.912 5.389 0.002 +ATOM 30 CB ALA B 5 14.992 8.551 5.704 0.192 +ATOM 31 CA ALA B 6 17.376 6.563 8.048 0.060 +ATOM 32 CB ALA B 6 17.399 6.044 8.589 0.033 +ATOM 33 CA ALA B 7 20.306 7.523 5.848 0.127 +ATOM 34 CB ALA B 7 19.877 7.413 5.260 0.091 +ATOM 35 CA ALA B 8 19.042 11.196 5.894 0.006 +ATOM 36 CB ALA B 8 18.498 11.276 5.437 0.006 +ATOM 37 CA ALA B 9 19.009 11.339 9.738 0.039 +ATOM 38 CB ALA B 9 18.980 10.827 10.325 0.264 +ATOM 39 CA ALA B 10 22.737 10.660 9.742 0.000 +ATOM 40 CB ALA B 10 23.238 10.175 9.869 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6194.69 ENERGY -2.03058E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.133 0.339 0.589 0.004 +ATOM 3 CA ALA A 2 5.240 -3.484 0.000 0.006 +ATOM 4 CB ALA A 2 4.956 -4.061 -0.354 0.020 +ATOM 5 CA ALA A 3 8.655 -2.229 -1.062 0.025 +ATOM 6 CB ALA A 3 8.981 -1.953 -1.692 0.025 +ATOM 7 CA ALA A 4 9.005 -0.412 2.261 0.001 +ATOM 8 CB ALA A 4 8.691 0.278 2.242 0.031 +ATOM 9 CA ALA A 5 8.062 -3.576 4.091 0.003 +ATOM 10 CB ALA A 5 7.431 -3.852 3.947 0.023 +ATOM 11 CA ALA A 6 10.969 -5.405 2.436 0.004 +ATOM 12 CB ALA A 6 10.955 -5.750 1.809 0.017 +ATOM 13 CA ALA A 7 13.260 -2.388 2.814 0.011 +ATOM 14 CB ALA A 7 13.174 -1.717 2.587 0.025 +ATOM 15 CA ALA A 8 12.315 -2.149 6.461 0.005 +ATOM 16 CB ALA A 8 11.590 -2.068 6.435 0.039 +ATOM 17 CA ALA A 9 13.275 -5.778 7.066 0.019 +ATOM 18 CB ALA A 9 12.985 -6.337 6.739 0.073 +ATOM 19 CA ALA A 10 16.683 -5.432 5.411 0.020 +ATOM 20 CB ALA A 10 16.277 -4.843 5.323 0.019 +TER +ATOM 21 CA ALA B 1 19.315 -1.415 4.365 0.027 +ATOM 22 CB ALA B 1 18.838 -1.740 3.946 0.004 +ATOM 23 CA ALA B 2 18.139 1.413 6.776 0.018 +ATOM 24 CB ALA B 2 18.587 1.640 7.278 0.134 +ATOM 25 CA ALA B 3 18.802 3.628 3.722 0.040 +ATOM 26 CB ALA B 3 19.271 3.723 3.112 0.032 +ATOM 27 CA ALA B 4 15.110 4.370 3.533 0.059 +ATOM 28 CB ALA B 4 15.200 4.189 4.309 0.051 +ATOM 29 CA ALA B 5 15.172 7.675 5.440 0.019 +ATOM 30 CB ALA B 5 14.546 7.838 5.818 0.062 +ATOM 31 CA ALA B 6 17.972 6.430 7.657 0.009 +ATOM 32 CB ALA B 6 17.415 6.091 7.827 0.056 +ATOM 33 CA ALA B 7 20.900 7.620 5.564 0.032 +ATOM 34 CB ALA B 7 21.228 7.060 5.166 0.007 +ATOM 35 CA ALA B 8 19.201 11.080 5.926 0.020 +ATOM 36 CB ALA B 8 18.945 11.626 5.543 0.067 +ATOM 37 CA ALA B 9 18.664 10.643 9.689 0.011 +ATOM 38 CB ALA B 9 18.314 9.946 9.768 0.061 +ATOM 39 CA ALA B 10 22.492 10.005 10.148 0.000 +ATOM 40 CB ALA B 10 22.984 9.380 10.024 0.097 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6200.67 ENERGY -3.49633E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.338 0.362 0.380 0.004 +ATOM 3 CA ALA A 2 5.147 -3.556 0.000 0.004 +ATOM 4 CB ALA A 2 4.858 -4.142 -0.274 0.013 +ATOM 5 CA ALA A 3 8.567 -2.213 -0.955 0.002 +ATOM 6 CB ALA A 3 8.669 -1.695 -1.432 0.030 +ATOM 7 CA ALA A 4 8.812 -0.609 2.463 0.005 +ATOM 8 CB ALA A 4 8.405 -0.063 2.695 0.044 +ATOM 9 CA ALA A 5 8.113 -4.056 3.891 0.010 +ATOM 10 CB ALA A 5 7.550 -4.455 4.176 0.010 +ATOM 11 CA ALA A 6 10.762 -5.442 1.482 0.015 +ATOM 12 CB ALA A 6 10.592 -5.655 0.780 0.030 +ATOM 13 CA ALA A 7 13.048 -2.630 2.546 0.002 +ATOM 14 CB ALA A 7 12.882 -1.893 2.386 0.000 +ATOM 15 CA ALA A 8 12.203 -3.210 6.180 0.011 +ATOM 16 CB ALA A 8 11.585 -3.011 6.504 0.032 +ATOM 17 CA ALA A 9 12.730 -6.948 5.903 0.014 +ATOM 18 CB ALA A 9 12.274 -7.220 5.400 0.013 +ATOM 19 CA ALA A 10 16.311 -6.243 4.751 0.024 +ATOM 20 CB ALA A 10 16.263 -5.582 4.380 0.014 +TER +ATOM 21 CA ALA B 1 19.478 -2.345 4.590 0.004 +ATOM 22 CB ALA B 1 19.174 -2.065 3.967 0.047 +ATOM 23 CA ALA B 2 17.644 0.339 6.659 0.020 +ATOM 24 CB ALA B 2 17.542 0.538 7.349 0.016 +ATOM 25 CA ALA B 3 18.395 2.897 3.967 0.027 +ATOM 26 CB ALA B 3 18.975 2.576 3.508 0.026 +ATOM 27 CA ALA B 4 14.814 4.195 3.595 0.010 +ATOM 28 CB ALA B 4 14.842 3.891 4.335 0.143 +ATOM 29 CA ALA B 5 15.087 6.927 6.237 0.068 +ATOM 30 CB ALA B 5 14.543 7.439 6.235 0.229 +ATOM 31 CA ALA B 6 17.391 5.172 8.681 0.032 +ATOM 32 CB ALA B 6 17.755 4.509 8.738 0.264 +ATOM 33 CA ALA B 7 20.438 6.571 6.932 0.033 +ATOM 34 CB ALA B 7 20.176 6.378 6.269 0.103 +ATOM 35 CA ALA B 8 19.170 10.160 7.363 0.048 +ATOM 36 CB ALA B 8 18.984 10.357 6.724 0.237 +ATOM 37 CA ALA B 9 18.364 9.363 10.963 0.053 +ATOM 38 CB ALA B 9 17.785 8.910 11.315 0.087 +ATOM 39 CA ALA B 10 22.047 9.113 12.019 0.000 +ATOM 40 CB ALA B 10 22.511 9.245 11.489 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6210.67 ENERGY -2.09371E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.204 0.487 0.374 0.004 +ATOM 3 CA ALA A 2 5.838 -3.184 0.000 0.004 +ATOM 4 CB ALA A 2 5.785 -3.911 -0.115 0.036 +ATOM 5 CA ALA A 3 8.902 -1.202 -0.990 0.015 +ATOM 6 CB ALA A 3 8.875 -0.780 -1.620 0.070 +ATOM 7 CA ALA A 4 8.980 0.543 2.340 0.003 +ATOM 8 CB ALA A 4 8.499 0.995 2.627 0.039 +ATOM 9 CA ALA A 5 8.494 -2.737 4.192 0.007 +ATOM 10 CB ALA A 5 7.878 -3.105 4.023 0.016 +ATOM 11 CA ALA A 6 11.041 -4.397 1.920 0.014 +ATOM 12 CB ALA A 6 10.587 -4.560 1.393 0.015 +ATOM 13 CA ALA A 7 13.591 -1.697 2.662 0.014 +ATOM 14 CB ALA A 7 13.421 -0.956 2.595 0.011 +ATOM 15 CA ALA A 8 13.271 -2.531 6.313 0.022 +ATOM 16 CB ALA A 8 12.920 -2.145 6.866 0.010 +ATOM 17 CA ALA A 9 13.273 -6.226 5.518 0.011 +ATOM 18 CB ALA A 9 12.895 -6.527 4.941 0.046 +ATOM 19 CA ALA A 10 16.977 -6.033 4.634 0.001 +ATOM 20 CB ALA A 10 17.121 -5.386 4.275 0.023 +TER +ATOM 21 CA ALA B 1 20.525 -1.707 5.606 0.003 +ATOM 22 CB ALA B 1 20.881 -1.838 4.967 0.041 +ATOM 23 CA ALA B 2 17.826 1.012 5.265 0.021 +ATOM 24 CB ALA B 2 17.937 0.611 5.783 0.158 +ATOM 25 CA ALA B 3 18.617 4.202 3.362 0.018 +ATOM 26 CB ALA B 3 18.359 4.267 2.617 0.009 +ATOM 27 CA ALA B 4 14.843 5.094 3.093 0.035 +ATOM 28 CB ALA B 4 14.432 4.768 3.708 0.031 +ATOM 29 CA ALA B 5 16.088 8.350 4.455 0.018 +ATOM 30 CB ALA B 5 15.546 8.734 4.670 0.048 +ATOM 31 CA ALA B 6 16.679 6.305 7.603 0.053 +ATOM 32 CB ALA B 6 16.364 5.773 7.804 0.113 +ATOM 33 CA ALA B 7 20.410 6.778 6.971 0.061 +ATOM 34 CB ALA B 7 20.521 6.307 6.326 0.116 +ATOM 35 CA ALA B 8 19.713 10.454 6.051 0.037 +ATOM 36 CB ALA B 8 19.608 10.609 5.296 0.025 +ATOM 37 CA ALA B 9 18.597 11.082 9.637 0.004 +ATOM 38 CB ALA B 9 17.827 10.831 9.463 0.006 +ATOM 39 CA ALA B 10 22.196 11.536 11.007 0.000 +ATOM 40 CB ALA B 10 22.808 11.701 10.711 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6220.67 ENERGY -3.12775E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.186 0.583 0.259 0.049 +ATOM 3 CA ALA A 2 5.798 -3.220 0.000 0.007 +ATOM 4 CB ALA A 2 5.609 -3.885 -0.047 0.009 +ATOM 5 CA ALA A 3 8.792 -1.393 -1.530 0.007 +ATOM 6 CB ALA A 3 8.838 -1.110 -2.184 0.047 +ATOM 7 CA ALA A 4 8.977 0.771 1.582 0.012 +ATOM 8 CB ALA A 4 8.438 1.190 1.874 0.006 +ATOM 9 CA ALA A 5 8.548 -2.284 3.775 0.025 +ATOM 10 CB ALA A 5 7.937 -2.689 3.773 0.021 +ATOM 11 CA ALA A 6 11.126 -4.035 1.698 0.016 +ATOM 12 CB ALA A 6 11.085 -4.167 1.004 0.041 +ATOM 13 CA ALA A 7 13.459 -1.135 2.427 0.006 +ATOM 14 CB ALA A 7 13.495 -0.434 2.173 0.020 +ATOM 15 CA ALA A 8 13.368 -2.066 6.104 0.012 +ATOM 16 CB ALA A 8 12.713 -1.952 6.404 0.040 +ATOM 17 CA ALA A 9 13.696 -5.780 5.305 0.009 +ATOM 18 CB ALA A 9 13.306 -6.090 4.737 0.012 +ATOM 19 CA ALA A 10 17.426 -5.410 4.664 0.027 +ATOM 20 CB ALA A 10 17.302 -4.801 4.273 0.067 +TER +ATOM 21 CA ALA B 1 19.947 -1.764 5.548 0.003 +ATOM 22 CB ALA B 1 20.238 -1.955 4.869 0.093 +ATOM 23 CA ALA B 2 18.030 0.940 3.648 0.033 +ATOM 24 CB ALA B 2 17.726 1.499 4.050 0.115 +ATOM 25 CA ALA B 3 19.159 3.189 0.755 0.012 +ATOM 26 CB ALA B 3 19.244 3.743 0.298 0.151 +ATOM 27 CA ALA B 4 16.253 5.642 1.422 0.022 +ATOM 28 CB ALA B 4 15.908 5.015 1.660 0.047 +ATOM 29 CA ALA B 5 14.830 9.032 2.446 0.025 +ATOM 30 CB ALA B 5 14.484 9.654 2.517 0.016 +ATOM 31 CA ALA B 6 15.435 8.229 6.086 0.101 +ATOM 32 CB ALA B 6 14.677 8.271 6.356 0.013 +ATOM 33 CA ALA B 7 18.913 6.900 5.351 0.055 +ATOM 34 CB ALA B 7 19.120 6.335 4.959 0.109 +ATOM 35 CA ALA B 8 19.696 10.075 3.421 0.036 +ATOM 36 CB ALA B 8 19.959 9.777 2.886 0.063 +ATOM 37 CA ALA B 9 18.542 12.534 6.104 0.014 +ATOM 38 CB ALA B 9 17.935 12.126 6.420 0.060 +ATOM 39 CA ALA B 10 21.895 11.765 7.695 0.000 +ATOM 40 CB ALA B 10 22.371 12.002 7.277 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6230.67 ENERGY -2.54378E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.277 0.433 0.480 0.129 +ATOM 3 CA ALA A 2 5.879 -3.182 0.000 0.010 +ATOM 4 CB ALA A 2 5.422 -3.776 -0.263 0.140 +ATOM 5 CA ALA A 3 8.925 -1.248 -1.218 0.001 +ATOM 6 CB ALA A 3 8.919 -0.945 -1.843 0.100 +ATOM 7 CA ALA A 4 9.469 0.177 2.314 0.009 +ATOM 8 CB ALA A 4 8.983 0.654 2.637 0.015 +ATOM 9 CA ALA A 5 9.008 -3.353 3.663 0.035 +ATOM 10 CB ALA A 5 8.487 -3.863 3.869 0.048 +ATOM 11 CA ALA A 6 11.841 -4.493 1.450 0.018 +ATOM 12 CB ALA A 6 11.876 -4.510 0.719 0.039 +ATOM 13 CA ALA A 7 13.879 -1.505 2.572 0.010 +ATOM 14 CB ALA A 7 14.210 -0.954 2.251 0.027 +ATOM 15 CA ALA A 8 12.747 -2.049 6.149 0.010 +ATOM 16 CB ALA A 8 12.054 -1.718 6.228 0.041 +ATOM 17 CA ALA A 9 13.308 -5.761 5.905 0.012 +ATOM 18 CB ALA A 9 12.970 -6.233 5.448 0.003 +ATOM 19 CA ALA A 10 16.987 -5.360 5.021 0.014 +ATOM 20 CB ALA A 10 17.501 -5.087 4.551 0.007 +TER +ATOM 21 CA ALA B 1 21.220 -1.548 5.165 0.035 +ATOM 22 CB ALA B 1 21.765 -1.600 4.565 0.039 +ATOM 23 CA ALA B 2 18.858 1.095 3.703 0.007 +ATOM 24 CB ALA B 2 18.539 1.798 4.116 0.021 +ATOM 25 CA ALA B 3 19.447 3.568 0.866 0.030 +ATOM 26 CB ALA B 3 19.595 3.622 0.093 0.009 +ATOM 27 CA ALA B 4 15.752 4.475 0.384 0.008 +ATOM 28 CB ALA B 4 15.333 4.108 0.897 0.091 +ATOM 29 CA ALA B 5 15.503 8.186 0.438 0.010 +ATOM 30 CB ALA B 5 14.935 8.459 0.178 0.038 +ATOM 31 CA ALA B 6 14.874 8.095 4.162 0.046 +ATOM 32 CB ALA B 6 14.176 8.078 4.089 0.065 +ATOM 33 CA ALA B 7 18.320 6.744 4.823 0.032 +ATOM 34 CB ALA B 7 18.679 6.288 4.341 0.019 +ATOM 35 CA ALA B 8 19.735 8.772 1.999 0.008 +ATOM 36 CB ALA B 8 19.553 8.238 1.530 0.026 +ATOM 37 CA ALA B 9 18.875 11.945 3.886 0.010 +ATOM 38 CB ALA B 9 18.217 12.422 4.034 0.048 +ATOM 39 CA ALA B 10 21.750 11.041 6.316 0.000 +ATOM 40 CB ALA B 10 22.496 10.820 6.139 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6240.67 ENERGY -2.60323E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 3.613 0.412 0.594 0.039 +ATOM 3 CA ALA A 2 6.008 -3.141 0.000 0.002 +ATOM 4 CB ALA A 2 6.127 -3.840 -0.113 0.008 +ATOM 5 CA ALA A 3 8.821 -1.060 -1.473 0.003 +ATOM 6 CB ALA A 3 9.010 -0.956 -2.102 0.034 +ATOM 7 CA ALA A 4 9.331 0.546 1.943 0.021 +ATOM 8 CB ALA A 4 8.932 1.144 2.122 0.016 +ATOM 9 CA ALA A 5 8.385 -2.679 3.700 0.062 +ATOM 10 CB ALA A 5 7.694 -2.773 3.438 0.017 +ATOM 11 CA ALA A 6 10.982 -4.610 1.718 0.029 +ATOM 12 CB ALA A 6 10.753 -4.498 1.026 0.031 +ATOM 13 CA ALA A 7 13.214 -1.535 2.028 0.001 +ATOM 14 CB ALA A 7 13.067 -0.842 1.722 0.014 +ATOM 15 CA ALA A 8 12.380 -1.477 5.723 0.006 +ATOM 16 CB ALA A 8 11.662 -1.544 6.015 0.076 +ATOM 17 CA ALA A 9 13.226 -5.118 5.937 0.019 +ATOM 18 CB ALA A 9 13.053 -5.617 5.399 0.006 +ATOM 19 CA ALA A 10 16.841 -4.323 5.162 0.024 +ATOM 20 CB ALA A 10 17.103 -4.252 4.490 0.054 +TER +ATOM 21 CA ALA B 1 22.091 -0.789 5.896 0.018 +ATOM 22 CB ALA B 1 22.262 -1.305 5.361 0.025 +ATOM 23 CA ALA B 2 19.619 1.023 3.635 0.022 +ATOM 24 CB ALA B 2 19.055 1.415 3.787 0.059 +ATOM 25 CA ALA B 3 19.700 3.029 0.474 0.009 +ATOM 26 CB ALA B 3 20.137 2.836 -0.008 0.031 +ATOM 27 CA ALA B 4 16.468 4.824 -0.130 0.005 +ATOM 28 CB ALA B 4 15.750 4.746 -0.084 0.045 +ATOM 29 CA ALA B 5 15.088 8.387 0.313 0.078 +ATOM 30 CB ALA B 5 14.578 8.845 0.025 0.038 +ATOM 31 CA ALA B 6 15.383 8.202 4.048 0.043 +ATOM 32 CB ALA B 6 14.760 7.840 4.109 0.123 +ATOM 33 CA ALA B 7 18.983 7.013 3.917 0.019 +ATOM 34 CB ALA B 7 19.166 6.301 3.668 0.105 +ATOM 35 CA ALA B 8 19.706 9.835 1.495 0.020 +ATOM 36 CB ALA B 8 19.980 9.790 0.839 0.026 +ATOM 37 CA ALA B 9 18.280 12.240 4.025 0.040 +ATOM 38 CB ALA B 9 17.537 11.942 4.087 0.135 +ATOM 39 CA ALA B 10 21.838 12.797 5.407 0.000 +ATOM 40 CB ALA B 10 22.149 13.537 5.338 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6247.35 ENERGY -2.68402E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.536 -0.006 0.210 0.073 +ATOM 3 CA ALA A 2 5.529 -3.331 0.000 0.028 +ATOM 4 CB ALA A 2 5.382 -3.926 -0.427 0.102 +ATOM 5 CA ALA A 3 8.821 -1.632 -0.879 0.042 +ATOM 6 CB ALA A 3 8.979 -1.249 -1.437 0.032 +ATOM 7 CA ALA A 4 8.796 0.509 2.277 0.005 +ATOM 8 CB ALA A 4 8.361 1.031 2.133 0.094 +ATOM 9 CA ALA A 5 8.413 -2.490 4.544 0.001 +ATOM 10 CB ALA A 5 7.722 -2.530 4.898 0.031 +ATOM 11 CA ALA A 6 10.884 -4.469 2.425 0.005 +ATOM 12 CB ALA A 6 10.896 -4.552 1.651 0.057 +ATOM 13 CA ALA A 7 13.371 -1.562 2.644 0.009 +ATOM 14 CB ALA A 7 13.240 -0.877 2.437 0.023 +ATOM 15 CA ALA A 8 13.208 -1.683 6.444 0.006 +ATOM 16 CB ALA A 8 12.627 -1.305 6.684 0.043 +ATOM 17 CA ALA A 9 14.029 -5.384 6.400 0.017 +ATOM 18 CB ALA A 9 13.660 -5.921 5.998 0.044 +ATOM 19 CA ALA A 10 17.305 -4.700 4.625 0.016 +ATOM 20 CB ALA A 10 17.072 -4.255 3.990 0.032 +TER +ATOM 21 CA ALA B 1 22.441 -0.909 5.675 0.022 +ATOM 22 CB ALA B 1 22.421 -1.446 5.271 0.184 +ATOM 23 CA ALA B 2 19.639 1.093 4.036 0.013 +ATOM 24 CB ALA B 2 19.347 1.590 4.454 0.039 +ATOM 25 CA ALA B 3 20.119 2.605 0.605 0.012 +ATOM 26 CB ALA B 3 20.254 2.268 0.037 0.004 +ATOM 27 CA ALA B 4 16.433 3.865 0.758 0.034 +ATOM 28 CB ALA B 4 16.349 3.525 1.403 0.030 +ATOM 29 CA ALA B 5 16.390 7.631 1.085 0.058 +ATOM 30 CB ALA B 5 16.088 8.024 0.465 0.263 +ATOM 31 CA ALA B 6 15.849 7.324 4.855 0.008 +ATOM 32 CB ALA B 6 15.608 7.100 5.448 0.073 +ATOM 33 CA ALA B 7 19.614 7.028 4.852 0.011 +ATOM 34 CB ALA B 7 19.687 6.248 4.827 0.008 +ATOM 35 CA ALA B 8 20.018 9.994 2.477 0.007 +ATOM 36 CB ALA B 8 19.666 10.241 1.796 0.055 +ATOM 37 CA ALA B 9 18.674 12.289 5.167 0.047 +ATOM 38 CB ALA B 9 18.209 12.051 5.762 0.033 +ATOM 39 CA ALA B 10 21.679 14.088 6.627 0.000 +ATOM 40 CB ALA B 10 21.655 14.898 6.819 0.084 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6257.35 ENERGY -2.34847E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.355 0.256 0.443 0.090 +ATOM 3 CA ALA A 2 5.334 -3.455 0.000 0.025 +ATOM 4 CB ALA A 2 5.483 -4.123 -0.390 0.156 +ATOM 5 CA ALA A 3 8.724 -2.037 -0.657 0.009 +ATOM 6 CB ALA A 3 8.884 -1.448 -1.100 0.062 +ATOM 7 CA ALA A 4 9.632 -2.768 2.941 0.019 +ATOM 8 CB ALA A 4 9.025 -2.449 3.319 0.018 +ATOM 9 CA ALA A 5 9.287 -6.494 2.089 0.012 +ATOM 10 CB ALA A 5 8.578 -6.644 1.996 0.022 +ATOM 11 CA ALA A 6 12.237 -6.100 -0.235 0.006 +ATOM 12 CB ALA A 6 12.396 -5.862 -0.939 0.023 +ATOM 13 CA ALA A 7 13.950 -4.061 2.479 0.012 +ATOM 14 CB ALA A 7 13.698 -3.449 2.843 0.046 +ATOM 15 CA ALA A 8 14.135 -7.194 4.638 0.013 +ATOM 16 CB ALA A 8 13.836 -7.471 5.299 0.036 +ATOM 17 CA ALA A 9 15.110 -9.335 1.626 0.065 +ATOM 18 CB ALA A 9 14.799 -9.250 0.897 0.003 +ATOM 19 CA ALA A 10 18.682 -7.955 1.467 0.030 +ATOM 20 CB ALA A 10 19.209 -7.462 1.626 0.005 +TER +ATOM 21 CA ALA B 1 22.990 -6.467 3.836 0.031 +ATOM 22 CB ALA B 1 23.242 -6.263 3.165 0.056 +ATOM 23 CA ALA B 2 20.584 -3.790 5.063 0.035 +ATOM 24 CB ALA B 2 20.286 -3.891 5.763 0.040 +ATOM 25 CA ALA B 3 20.805 -0.312 3.605 0.031 +ATOM 26 CB ALA B 3 20.947 -0.116 2.912 0.010 +ATOM 27 CA ALA B 4 17.138 0.514 4.510 0.023 +ATOM 28 CB ALA B 4 16.455 0.193 4.504 0.012 +ATOM 29 CA ALA B 5 17.835 2.204 7.696 0.011 +ATOM 30 CB ALA B 5 17.535 2.316 8.377 0.033 +ATOM 31 CA ALA B 6 17.420 -1.054 9.685 0.049 +ATOM 32 CB ALA B 6 17.419 -1.404 8.951 0.064 +ATOM 33 CA ALA B 7 21.231 -0.578 10.386 0.034 +ATOM 34 CB ALA B 7 21.698 -0.860 9.909 0.059 +ATOM 35 CA ALA B 8 20.606 3.119 11.137 0.037 +ATOM 36 CB ALA B 8 20.434 3.615 10.606 0.274 +ATOM 37 CA ALA B 9 19.505 2.414 14.718 0.016 +ATOM 38 CB ALA B 9 19.053 2.144 15.297 0.003 +ATOM 39 CA ALA B 10 21.738 1.890 17.761 0.000 +ATOM 40 CB ALA B 10 21.405 1.986 18.425 0.124 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6267.35 ENERGY -2.62353E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 3.934 0.382 0.589 0.071 +ATOM 3 CA ALA A 2 5.954 -3.196 0.000 0.029 +ATOM 4 CB ALA A 2 5.917 -3.811 -0.410 0.095 +ATOM 5 CA ALA A 3 9.213 -1.223 0.101 0.024 +ATOM 6 CB ALA A 3 9.300 -0.477 -0.068 0.017 +ATOM 7 CA ALA A 4 10.652 -3.899 2.445 0.004 +ATOM 8 CB ALA A 4 10.632 -4.426 2.945 0.025 +ATOM 9 CA ALA A 5 10.416 -6.636 -0.214 0.001 +ATOM 10 CB ALA A 5 9.860 -7.020 -0.441 0.025 +ATOM 11 CA ALA A 6 13.147 -4.812 -2.109 0.004 +ATOM 12 CB ALA A 6 13.039 -4.489 -2.770 0.038 +ATOM 13 CA ALA A 7 15.264 -4.427 1.047 0.041 +ATOM 14 CB ALA A 7 14.998 -4.136 1.636 0.001 +ATOM 15 CA ALA A 8 14.828 -8.165 1.714 0.028 +ATOM 16 CB ALA A 8 14.159 -8.475 1.793 0.027 +ATOM 17 CA ALA A 9 15.968 -9.012 -1.805 0.009 +ATOM 18 CB ALA A 9 15.804 -8.679 -2.417 0.029 +ATOM 19 CA ALA A 10 19.593 -8.205 -0.964 0.020 +ATOM 20 CB ALA A 10 19.808 -7.947 -0.282 0.004 +TER +ATOM 21 CA ALA B 1 23.816 -7.315 1.180 0.017 +ATOM 22 CB ALA B 1 24.229 -6.729 0.947 0.009 +ATOM 23 CA ALA B 2 21.090 -5.976 3.585 0.005 +ATOM 24 CB ALA B 2 21.024 -6.235 4.225 0.137 +ATOM 25 CA ALA B 3 21.888 -2.489 4.987 0.004 +ATOM 26 CB ALA B 3 22.297 -1.959 4.805 0.007 +ATOM 27 CA ALA B 4 18.162 -1.812 5.648 0.003 +ATOM 28 CB ALA B 4 17.684 -2.292 5.711 0.112 +ATOM 29 CA ALA B 5 18.306 -2.431 9.418 0.003 +ATOM 30 CB ALA B 5 18.014 -2.104 10.017 0.171 +ATOM 31 CA ALA B 6 19.252 -5.963 8.765 0.000 +ATOM 32 CB ALA B 6 18.867 -6.490 8.266 0.216 +ATOM 33 CA ALA B 7 22.858 -5.419 9.831 0.008 +ATOM 34 CB ALA B 7 23.348 -4.861 10.108 0.104 +ATOM 35 CA ALA B 8 21.473 -3.639 12.907 0.026 +ATOM 36 CB ALA B 8 20.882 -3.160 12.873 0.240 +ATOM 37 CA ALA B 9 19.471 -6.694 14.063 0.013 +ATOM 38 CB ALA B 9 19.232 -6.981 13.481 0.058 +ATOM 39 CA ALA B 10 22.758 -8.339 15.116 0.000 +ATOM 40 CB ALA B 10 23.520 -8.461 15.198 0.317 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6277.35 ENERGY -2.25659E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.040 0.606 0.324 0.060 +ATOM 3 CA ALA A 2 5.646 -3.321 0.000 0.005 +ATOM 4 CB ALA A 2 5.846 -3.728 -0.564 0.038 +ATOM 5 CA ALA A 3 8.889 -1.772 1.028 0.002 +ATOM 6 CB ALA A 3 8.631 -1.397 1.627 0.064 +ATOM 7 CA ALA A 4 10.430 -5.204 1.207 0.012 +ATOM 8 CB ALA A 4 10.529 -5.907 1.342 0.043 +ATOM 9 CA ALA A 5 9.950 -5.490 -2.554 0.010 +ATOM 10 CB ALA A 5 9.319 -5.736 -2.980 0.085 +ATOM 11 CA ALA A 6 12.258 -2.543 -3.067 0.006 +ATOM 12 CB ALA A 6 12.274 -1.826 -2.827 0.015 +ATOM 13 CA ALA A 7 14.870 -3.867 -0.610 0.002 +ATOM 14 CB ALA A 7 15.245 -4.028 -0.016 0.040 +ATOM 15 CA ALA A 8 14.467 -7.340 -2.109 0.003 +ATOM 16 CB ALA A 8 13.897 -7.759 -1.999 0.036 +ATOM 17 CA ALA A 9 15.272 -6.007 -5.534 0.000 +ATOM 18 CB ALA A 9 15.047 -5.347 -5.765 0.012 +ATOM 19 CA ALA A 10 18.950 -5.707 -4.774 0.030 +ATOM 20 CB ALA A 10 18.904 -5.507 -4.067 0.017 +TER +ATOM 21 CA ALA B 1 23.498 -6.560 -1.755 0.052 +ATOM 22 CB ALA B 1 23.335 -5.913 -1.479 0.012 +ATOM 23 CA ALA B 2 21.575 -7.417 1.457 0.017 +ATOM 24 CB ALA B 2 21.566 -8.106 1.650 0.104 +ATOM 25 CA ALA B 3 21.617 -6.272 5.051 0.012 +ATOM 26 CB ALA B 3 21.774 -5.725 5.520 0.079 +ATOM 27 CA ALA B 4 17.900 -5.652 5.018 0.010 +ATOM 28 CB ALA B 4 17.841 -5.982 4.267 0.060 +ATOM 29 CA ALA B 5 17.077 -8.947 6.574 0.003 +ATOM 30 CB ALA B 5 16.730 -9.534 6.946 0.012 +ATOM 31 CA ALA B 6 19.092 -10.654 3.862 0.026 +ATOM 32 CB ALA B 6 18.846 -10.678 3.247 0.119 +ATOM 33 CA ALA B 7 22.251 -10.365 6.021 0.005 +ATOM 34 CB ALA B 7 22.885 -9.872 6.059 0.052 +ATOM 35 CA ALA B 8 20.400 -11.994 8.970 0.020 +ATOM 36 CB ALA B 8 19.648 -12.253 9.186 0.031 +ATOM 37 CA ALA B 9 19.907 -14.854 6.556 0.022 +ATOM 38 CB ALA B 9 19.541 -14.390 6.003 0.080 +ATOM 39 CA ALA B 10 23.691 -15.143 6.280 0.000 +ATOM 40 CB ALA B 10 24.230 -15.258 5.827 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6286.01 ENERGY -2.29977E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.263 0.483 0.312 0.009 +ATOM 3 CA ALA A 2 5.885 -3.163 0.000 0.022 +ATOM 4 CB ALA A 2 6.056 -3.554 -0.558 0.047 +ATOM 5 CA ALA A 3 9.077 -1.723 1.524 0.002 +ATOM 6 CB ALA A 3 9.137 -1.083 1.773 0.017 +ATOM 7 CA ALA A 4 9.993 -5.246 2.681 0.011 +ATOM 8 CB ALA A 4 9.643 -5.291 3.323 0.053 +ATOM 9 CA ALA A 5 9.679 -6.349 -0.906 0.019 +ATOM 10 CB ALA A 5 9.331 -6.267 -1.546 0.027 +ATOM 11 CA ALA A 6 11.499 -3.138 -1.893 0.027 +ATOM 12 CB ALA A 6 11.110 -2.514 -1.631 0.035 +ATOM 13 CA ALA A 7 14.375 -3.983 0.438 0.003 +ATOM 14 CB ALA A 7 14.679 -3.763 1.099 0.049 +ATOM 15 CA ALA A 8 14.552 -7.402 -1.155 0.010 +ATOM 16 CB ALA A 8 13.959 -7.829 -1.262 0.010 +ATOM 17 CA ALA A 9 14.854 -5.703 -4.551 0.002 +ATOM 18 CB ALA A 9 14.581 -5.005 -4.714 0.013 +ATOM 19 CA ALA A 10 18.584 -5.133 -4.029 0.036 +ATOM 20 CB ALA A 10 18.912 -4.744 -3.470 0.017 +TER +ATOM 21 CA ALA B 1 23.474 -5.876 -0.885 0.049 +ATOM 22 CB ALA B 1 23.265 -5.228 -1.035 0.009 +ATOM 23 CA ALA B 2 21.277 -6.132 2.142 0.007 +ATOM 24 CB ALA B 2 21.180 -6.770 2.581 0.071 +ATOM 25 CA ALA B 3 20.840 -4.649 5.628 0.020 +ATOM 26 CB ALA B 3 20.844 -3.898 5.798 0.079 +ATOM 27 CA ALA B 4 17.253 -5.822 5.814 0.038 +ATOM 28 CB ALA B 4 16.959 -5.556 5.106 0.060 +ATOM 29 CA ALA B 5 16.388 -9.296 7.070 0.001 +ATOM 30 CB ALA B 5 15.674 -9.596 7.213 0.012 +ATOM 31 CA ALA B 6 18.858 -10.796 4.643 0.020 +ATOM 32 CB ALA B 6 19.042 -10.668 4.026 0.054 +ATOM 33 CA ALA B 7 21.809 -9.776 6.875 0.014 +ATOM 34 CB ALA B 7 22.223 -9.220 6.993 0.020 +ATOM 35 CA ALA B 8 20.591 -12.222 9.603 0.052 +ATOM 36 CB ALA B 8 20.147 -12.357 10.191 0.052 +ATOM 37 CA ALA B 9 19.798 -15.480 7.711 0.016 +ATOM 38 CB ALA B 9 19.530 -16.257 7.428 0.226 +ATOM 39 CA ALA B 10 23.337 -15.412 6.381 0.000 +ATOM 40 CB ALA B 10 23.845 -15.516 6.849 0.050 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6296.01 ENERGY -2.65856E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.240 0.394 0.381 0.006 +ATOM 3 CA ALA A 2 5.863 -3.140 0.000 0.009 +ATOM 4 CB ALA A 2 6.142 -3.441 -0.580 0.024 +ATOM 5 CA ALA A 3 8.707 -1.529 1.946 0.004 +ATOM 6 CB ALA A 3 8.690 -1.056 2.529 0.029 +ATOM 7 CA ALA A 4 9.731 -4.809 3.499 0.005 +ATOM 8 CB ALA A 4 9.661 -5.099 4.177 0.024 +ATOM 9 CA ALA A 5 9.496 -6.562 0.143 0.003 +ATOM 10 CB ALA A 5 8.803 -6.601 -0.133 0.089 +ATOM 11 CA ALA A 6 11.614 -3.892 -1.464 0.037 +ATOM 12 CB ALA A 6 11.125 -3.360 -1.364 0.000 +ATOM 13 CA ALA A 7 14.060 -4.012 1.477 0.006 +ATOM 14 CB ALA A 7 14.181 -3.529 2.019 0.020 +ATOM 15 CA ALA A 8 14.866 -7.603 0.644 0.003 +ATOM 16 CB ALA A 8 14.415 -8.153 0.615 0.026 +ATOM 17 CA ALA A 9 14.956 -6.714 -3.046 0.021 +ATOM 18 CB ALA A 9 14.463 -6.304 -3.385 0.011 +ATOM 19 CA ALA A 10 18.316 -4.992 -2.603 0.003 +ATOM 20 CB ALA A 10 18.809 -4.640 -2.213 0.080 +TER +ATOM 21 CA ALA B 1 23.029 -5.574 0.166 0.014 +ATOM 22 CB ALA B 1 23.192 -5.188 -0.364 0.021 +ATOM 23 CA ALA B 2 20.422 -5.601 2.924 0.046 +ATOM 24 CB ALA B 2 19.933 -5.936 3.235 0.069 +ATOM 25 CA ALA B 3 19.617 -3.988 6.278 0.020 +ATOM 26 CB ALA B 3 19.265 -3.350 6.060 0.003 +ATOM 27 CA ALA B 4 16.264 -5.378 7.229 0.023 +ATOM 28 CB ALA B 4 16.054 -5.443 6.545 0.102 +ATOM 29 CA ALA B 5 16.318 -8.659 9.114 0.007 +ATOM 30 CB ALA B 5 15.652 -8.747 9.160 0.116 +ATOM 31 CA ALA B 6 17.734 -9.828 5.752 0.068 +ATOM 32 CB ALA B 6 17.838 -9.903 5.012 0.094 +ATOM 33 CA ALA B 7 21.189 -9.197 7.139 0.069 +ATOM 34 CB ALA B 7 21.400 -8.470 7.429 0.142 +ATOM 35 CA ALA B 8 20.650 -10.978 10.408 0.025 +ATOM 36 CB ALA B 8 19.885 -10.775 10.319 0.084 +ATOM 37 CA ALA B 9 20.115 -14.346 8.660 0.073 +ATOM 38 CB ALA B 9 19.596 -14.186 8.218 0.056 +ATOM 39 CA ALA B 10 23.653 -15.194 9.997 0.000 +ATOM 40 CB ALA B 10 24.104 -15.081 9.444 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6306.01 ENERGY -3.30977E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.211 0.326 0.495 0.015 +ATOM 3 CA ALA A 2 5.944 -3.159 0.000 0.014 +ATOM 4 CB ALA A 2 6.155 -3.553 -0.598 0.016 +ATOM 5 CA ALA A 3 8.830 -1.326 1.533 0.005 +ATOM 6 CB ALA A 3 8.845 -0.598 1.588 0.006 +ATOM 7 CA ALA A 4 9.734 -4.411 3.506 0.018 +ATOM 8 CB ALA A 4 9.333 -4.789 4.009 0.032 +ATOM 9 CA ALA A 5 9.929 -6.387 0.301 0.003 +ATOM 10 CB ALA A 5 9.247 -6.485 -0.014 0.033 +ATOM 11 CA ALA A 6 12.000 -3.665 -1.241 0.026 +ATOM 12 CB ALA A 6 11.786 -2.964 -1.236 0.013 +ATOM 13 CA ALA A 7 14.091 -3.545 1.931 0.009 +ATOM 14 CB ALA A 7 13.729 -2.964 2.219 0.052 +ATOM 15 CA ALA A 8 14.606 -7.309 1.732 0.015 +ATOM 16 CB ALA A 8 14.028 -7.500 2.166 0.036 +ATOM 17 CA ALA A 9 15.130 -7.261 -2.041 0.010 +ATOM 18 CB ALA A 9 14.501 -6.957 -2.259 0.039 +ATOM 19 CA ALA A 10 18.211 -5.027 -1.811 0.023 +ATOM 20 CB ALA A 10 18.587 -4.530 -1.372 0.040 +TER +ATOM 21 CA ALA B 1 22.205 -4.816 1.164 0.043 +ATOM 22 CB ALA B 1 22.411 -4.111 1.120 0.051 +ATOM 23 CA ALA B 2 18.922 -5.145 2.950 0.035 +ATOM 24 CB ALA B 2 18.611 -5.778 2.948 0.025 +ATOM 25 CA ALA B 3 19.026 -4.134 6.669 0.014 +ATOM 26 CB ALA B 3 19.065 -3.385 6.695 0.131 +ATOM 27 CA ALA B 4 15.295 -4.545 7.150 0.109 +ATOM 28 CB ALA B 4 15.161 -4.545 6.381 0.037 +ATOM 29 CA ALA B 5 15.992 -7.634 9.199 0.091 +ATOM 30 CB ALA B 5 15.453 -7.709 9.841 0.085 +ATOM 31 CA ALA B 6 16.548 -9.442 5.963 0.071 +ATOM 32 CB ALA B 6 16.844 -9.578 5.233 0.056 +ATOM 33 CA ALA B 7 20.263 -8.953 6.203 0.019 +ATOM 34 CB ALA B 7 20.280 -8.235 6.048 0.107 +ATOM 35 CA ALA B 8 20.261 -9.508 9.985 0.026 +ATOM 36 CB ALA B 8 19.839 -8.903 10.067 0.106 +ATOM 37 CA ALA B 9 20.663 -13.310 9.806 0.050 +ATOM 38 CB ALA B 9 20.355 -13.980 9.649 0.073 +ATOM 39 CA ALA B 10 24.402 -12.601 9.922 0.000 +ATOM 40 CB ALA B 10 24.304 -12.387 10.616 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6312.70 ENERGY -2.18910E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.173 0.458 0.501 0.033 +ATOM 3 CA ALA A 2 5.988 -3.089 0.000 0.009 +ATOM 4 CB ALA A 2 6.243 -3.403 -0.604 0.022 +ATOM 5 CA ALA A 3 8.848 -1.145 1.584 0.011 +ATOM 6 CB ALA A 3 8.769 -0.516 2.005 0.033 +ATOM 7 CA ALA A 4 10.164 -4.186 3.436 0.004 +ATOM 8 CB ALA A 4 9.859 -4.494 4.023 0.042 +ATOM 9 CA ALA A 5 10.025 -6.196 0.261 0.002 +ATOM 10 CB ALA A 5 9.396 -6.341 -0.105 0.017 +ATOM 11 CA ALA A 6 11.895 -3.375 -1.449 0.002 +ATOM 12 CB ALA A 6 11.675 -2.742 -1.774 0.000 +ATOM 13 CA ALA A 7 14.363 -3.072 1.435 0.012 +ATOM 14 CB ALA A 7 13.872 -3.131 2.028 0.004 +ATOM 15 CA ALA A 8 14.422 -6.876 1.718 0.003 +ATOM 16 CB ALA A 8 14.019 -7.263 2.247 0.018 +ATOM 17 CA ALA A 9 14.952 -7.204 -2.020 0.005 +ATOM 18 CB ALA A 9 14.556 -6.797 -2.457 0.069 +ATOM 19 CA ALA A 10 17.878 -4.762 -1.561 0.005 +ATOM 20 CB ALA A 10 17.959 -4.354 -0.986 0.024 +TER +ATOM 21 CA ALA B 1 22.710 -4.334 1.451 0.020 +ATOM 22 CB ALA B 1 23.074 -3.665 1.216 0.021 +ATOM 23 CA ALA B 2 19.509 -4.896 3.457 0.024 +ATOM 24 CB ALA B 2 19.010 -5.513 3.330 0.117 +ATOM 25 CA ALA B 3 19.064 -3.923 7.011 0.002 +ATOM 26 CB ALA B 3 18.816 -3.156 6.990 0.204 +ATOM 27 CA ALA B 4 15.308 -4.971 6.960 0.094 +ATOM 28 CB ALA B 4 14.833 -5.040 6.490 0.023 +ATOM 29 CA ALA B 5 15.443 -7.955 9.162 0.090 +ATOM 30 CB ALA B 5 14.898 -8.344 9.535 0.081 +ATOM 31 CA ALA B 6 16.424 -10.245 6.328 0.028 +ATOM 32 CB ALA B 6 16.203 -9.780 5.808 0.126 +ATOM 33 CA ALA B 7 20.031 -9.130 6.081 0.017 +ATOM 34 CB ALA B 7 20.209 -8.376 5.840 0.039 +ATOM 35 CA ALA B 8 20.183 -8.557 9.871 0.030 +ATOM 36 CB ALA B 8 19.394 -8.578 9.972 0.117 +ATOM 37 CA ALA B 9 20.817 -12.291 9.424 0.065 +ATOM 38 CB ALA B 9 20.824 -12.012 8.757 0.125 +ATOM 39 CA ALA B 10 24.578 -12.383 9.619 0.000 +ATOM 40 CB ALA B 10 25.229 -12.727 9.811 0.015 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6322.70 ENERGY -1.77405E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.321 0.294 0.447 0.119 +ATOM 3 CA ALA A 2 5.853 -3.136 0.000 0.009 +ATOM 4 CB ALA A 2 6.022 -3.490 -0.579 0.102 +ATOM 5 CA ALA A 3 8.928 -1.306 1.401 0.002 +ATOM 6 CB ALA A 3 8.973 -0.651 1.775 0.018 +ATOM 7 CA ALA A 4 9.841 -4.327 3.506 0.005 +ATOM 8 CB ALA A 4 9.569 -4.478 4.190 0.008 +ATOM 9 CA ALA A 5 9.951 -6.527 0.402 0.013 +ATOM 10 CB ALA A 5 9.466 -6.997 0.194 0.117 +ATOM 11 CA ALA A 6 11.764 -3.757 -1.417 0.013 +ATOM 12 CB ALA A 6 11.517 -3.041 -1.491 0.039 +ATOM 13 CA ALA A 7 14.429 -3.656 1.290 0.001 +ATOM 14 CB ALA A 7 14.377 -3.472 2.011 0.034 +ATOM 15 CA ALA A 8 14.938 -7.383 0.919 0.009 +ATOM 16 CB ALA A 8 14.450 -7.691 1.397 0.029 +ATOM 17 CA ALA A 9 15.718 -6.979 -2.708 0.011 +ATOM 18 CB ALA A 9 15.148 -6.644 -2.973 0.019 +ATOM 19 CA ALA A 10 18.464 -4.343 -2.116 0.029 +ATOM 20 CB ALA A 10 18.717 -3.848 -1.554 0.086 +TER +ATOM 21 CA ALA B 1 22.851 -4.287 1.375 0.004 +ATOM 22 CB ALA B 1 23.089 -3.573 1.584 0.007 +ATOM 23 CA ALA B 2 19.433 -4.129 2.852 0.003 +ATOM 24 CB ALA B 2 19.059 -4.683 3.058 0.104 +ATOM 25 CA ALA B 3 18.839 -3.236 6.459 0.002 +ATOM 26 CB ALA B 3 18.773 -2.705 6.980 0.082 +ATOM 27 CA ALA B 4 16.267 -5.902 7.013 0.023 +ATOM 28 CB ALA B 4 15.961 -5.855 6.335 0.023 +ATOM 29 CA ALA B 5 15.613 -9.219 8.836 0.030 +ATOM 30 CB ALA B 5 15.109 -9.034 9.393 0.055 +ATOM 31 CA ALA B 6 16.777 -11.136 5.735 0.014 +ATOM 32 CB ALA B 6 16.801 -11.254 5.110 0.085 +ATOM 33 CA ALA B 7 20.139 -9.446 5.916 0.018 +ATOM 34 CB ALA B 7 19.958 -9.298 5.265 0.042 +ATOM 35 CA ALA B 8 20.019 -9.430 9.713 0.021 +ATOM 36 CB ALA B 8 19.341 -9.599 9.990 0.062 +ATOM 37 CA ALA B 9 21.134 -13.135 9.309 0.036 +ATOM 38 CB ALA B 9 20.815 -13.457 8.805 0.067 +ATOM 39 CA ALA B 10 24.637 -12.087 8.344 0.000 +ATOM 40 CB ALA B 10 24.974 -12.288 8.961 0.126 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6332.02 ENERGY -2.08247E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.040 0.398 0.580 0.121 +ATOM 3 CA ALA A 2 6.453 -2.713 0.000 0.024 +ATOM 4 CB ALA A 2 6.748 -3.119 -0.596 0.036 +ATOM 5 CA ALA A 3 9.417 -0.314 0.337 0.007 +ATOM 6 CB ALA A 3 9.786 0.245 0.034 0.007 +ATOM 7 CA ALA A 4 9.635 -1.014 4.070 0.004 +ATOM 8 CB ALA A 4 9.117 -0.804 4.630 0.037 +ATOM 9 CA ALA A 5 9.289 -4.755 3.598 0.012 +ATOM 10 CB ALA A 5 8.669 -5.129 3.295 0.050 +ATOM 11 CA ALA A 6 11.878 -4.720 0.775 0.014 +ATOM 12 CB ALA A 6 11.723 -4.456 0.096 0.023 +ATOM 13 CA ALA A 7 13.974 -2.253 2.813 0.006 +ATOM 14 CB ALA A 7 13.709 -1.625 3.042 0.017 +ATOM 15 CA ALA A 8 15.540 -5.196 4.690 0.001 +ATOM 16 CB ALA A 8 15.618 -5.873 5.021 0.036 +ATOM 17 CA ALA A 9 15.929 -7.231 1.488 0.002 +ATOM 18 CB ALA A 9 15.604 -6.794 1.087 0.049 +ATOM 19 CA ALA A 10 19.067 -5.441 0.527 0.031 +ATOM 20 CB ALA A 10 19.403 -4.833 0.720 0.007 +TER +ATOM 21 CA ALA B 1 22.431 -2.345 1.696 0.032 +ATOM 22 CB ALA B 1 22.760 -2.256 1.037 0.045 +ATOM 23 CA ALA B 2 19.719 -1.202 3.989 0.025 +ATOM 24 CB ALA B 2 19.475 -1.843 4.071 0.142 +ATOM 25 CA ALA B 3 18.696 1.668 6.342 0.028 +ATOM 26 CB ALA B 3 18.427 2.381 6.329 0.076 +ATOM 27 CA ALA B 4 15.458 -0.093 7.417 0.026 +ATOM 28 CB ALA B 4 15.125 -0.747 7.101 0.036 +ATOM 29 CA ALA B 5 15.298 -1.380 10.906 0.042 +ATOM 30 CB ALA B 5 14.976 -1.358 11.460 0.009 +ATOM 31 CA ALA B 6 17.150 -4.681 9.967 0.020 +ATOM 32 CB ALA B 6 16.443 -4.750 9.827 0.063 +ATOM 33 CA ALA B 7 20.183 -2.565 9.017 0.007 +ATOM 34 CB ALA B 7 20.031 -2.236 8.449 0.031 +ATOM 35 CA ALA B 8 20.062 -0.999 12.528 0.010 +ATOM 36 CB ALA B 8 19.464 -0.559 12.355 0.031 +ATOM 37 CA ALA B 9 20.800 -4.466 14.052 0.017 +ATOM 38 CB ALA B 9 20.351 -5.018 13.852 0.157 +ATOM 39 CA ALA B 10 24.306 -5.133 12.574 0.000 +ATOM 40 CB ALA B 10 24.917 -4.799 12.361 0.137 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6341.37 ENERGY -2.66650E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 3.896 0.350 0.695 0.025 +ATOM 3 CA ALA A 2 5.432 -3.431 0.000 0.003 +ATOM 4 CB ALA A 2 5.144 -4.041 -0.318 0.007 +ATOM 5 CA ALA A 3 8.682 -1.916 -1.339 0.014 +ATOM 6 CB ALA A 3 8.905 -1.688 -1.964 0.009 +ATOM 7 CA ALA A 4 9.081 0.199 1.765 0.027 +ATOM 8 CB ALA A 4 9.004 0.915 2.048 0.036 +ATOM 9 CA ALA A 5 8.837 -2.911 3.942 0.016 +ATOM 10 CB ALA A 5 8.183 -3.283 4.024 0.023 +ATOM 11 CA ALA A 6 11.325 -4.741 1.709 0.010 +ATOM 12 CB ALA A 6 11.275 -4.941 0.991 0.090 +ATOM 13 CA ALA A 7 13.670 -1.804 2.118 0.009 +ATOM 14 CB ALA A 7 13.260 -1.278 2.327 0.078 +ATOM 15 CA ALA A 8 14.356 -3.121 5.623 0.016 +ATOM 16 CB ALA A 8 13.820 -2.784 5.998 0.069 +ATOM 17 CA ALA A 9 14.955 -6.576 4.273 0.009 +ATOM 18 CB ALA A 9 14.567 -6.858 3.706 0.011 +ATOM 19 CA ALA A 10 17.923 -5.585 2.149 0.028 +ATOM 20 CB ALA A 10 17.893 -4.860 1.750 0.031 +TER +ATOM 21 CA ALA B 1 21.086 -1.688 0.991 0.008 +ATOM 22 CB ALA B 1 21.038 -1.506 0.271 0.003 +ATOM 23 CA ALA B 2 17.919 0.164 2.051 0.014 +ATOM 24 CB ALA B 2 17.391 0.089 2.616 0.060 +ATOM 25 CA ALA B 3 18.081 3.845 2.783 0.045 +ATOM 26 CB ALA B 3 18.122 4.351 2.287 0.056 +ATOM 27 CA ALA B 4 14.580 3.978 4.427 0.036 +ATOM 28 CB ALA B 4 14.117 3.311 4.392 0.081 +ATOM 29 CA ALA B 5 14.976 4.234 8.221 0.008 +ATOM 30 CB ALA B 5 14.450 4.680 8.602 0.154 +ATOM 31 CA ALA B 6 16.952 0.916 8.345 0.025 +ATOM 32 CB ALA B 6 16.632 0.208 8.183 0.004 +ATOM 33 CA ALA B 7 20.082 2.531 6.969 0.033 +ATOM 34 CB ALA B 7 19.919 2.484 6.210 0.077 +ATOM 35 CA ALA B 8 19.744 5.393 9.568 0.015 +ATOM 36 CB ALA B 8 19.123 5.706 9.347 0.080 +ATOM 37 CA ALA B 9 18.893 3.025 12.436 0.053 +ATOM 38 CB ALA B 9 18.398 2.652 12.855 0.003 +ATOM 39 CA ALA B 10 22.488 1.820 12.854 0.000 +ATOM 40 CB ALA B 10 22.867 1.748 12.241 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6350.85 ENERGY -2.84297E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.364 -0.105 0.453 0.059 +ATOM 3 CA ALA A 2 4.898 -3.659 0.000 0.043 +ATOM 4 CB ALA A 2 4.471 -4.202 -0.145 0.007 +ATOM 5 CA ALA A 3 8.010 -2.683 -1.937 0.005 +ATOM 6 CB ALA A 3 7.805 -2.046 -2.236 0.022 +ATOM 7 CA ALA A 4 9.260 -0.837 1.176 0.021 +ATOM 8 CB ALA A 4 9.279 -0.129 1.335 0.002 +ATOM 9 CA ALA A 5 8.666 -4.091 3.084 0.009 +ATOM 10 CB ALA A 5 8.034 -4.217 3.516 0.011 +ATOM 11 CA ALA A 6 10.702 -5.967 0.457 0.010 +ATOM 12 CB ALA A 6 10.642 -6.341 -0.246 0.021 +ATOM 13 CA ALA A 7 13.477 -3.396 0.668 0.039 +ATOM 14 CB ALA A 7 13.217 -2.669 0.681 0.028 +ATOM 15 CA ALA A 8 13.267 -3.221 4.492 0.005 +ATOM 16 CB ALA A 8 12.578 -3.103 4.835 0.110 +ATOM 17 CA ALA A 9 14.248 -6.865 4.645 0.017 +ATOM 18 CB ALA A 9 14.162 -7.569 4.528 0.043 +ATOM 19 CA ALA A 10 16.703 -6.580 1.819 0.033 +ATOM 20 CB ALA A 10 16.410 -6.320 1.159 0.051 +TER +ATOM 21 CA ALA B 1 19.916 -2.576 0.959 0.003 +ATOM 22 CB ALA B 1 19.663 -2.815 0.378 0.011 +ATOM 23 CA ALA B 2 18.253 0.740 1.783 0.003 +ATOM 24 CB ALA B 2 18.253 1.195 2.360 0.086 +ATOM 25 CA ALA B 3 17.197 4.324 1.105 0.046 +ATOM 26 CB ALA B 3 16.975 4.591 0.446 0.007 +ATOM 27 CA ALA B 4 14.017 3.784 3.075 0.073 +ATOM 28 CB ALA B 4 13.590 3.209 2.912 0.027 +ATOM 29 CA ALA B 5 14.982 4.433 6.667 0.027 +ATOM 30 CB ALA B 5 14.406 4.624 7.102 0.060 +ATOM 31 CA ALA B 6 16.425 0.980 6.916 0.010 +ATOM 32 CB ALA B 6 16.437 0.555 6.352 0.012 +ATOM 33 CA ALA B 7 19.727 2.523 6.278 0.019 +ATOM 34 CB ALA B 7 19.599 3.127 5.946 0.198 +ATOM 35 CA ALA B 8 18.692 5.255 8.722 0.050 +ATOM 36 CB ALA B 8 18.234 5.662 8.274 0.024 +ATOM 37 CA ALA B 9 18.058 2.683 11.482 0.055 +ATOM 38 CB ALA B 9 17.382 2.386 11.162 0.157 +ATOM 39 CA ALA B 10 21.738 1.825 11.352 0.000 +ATOM 40 CB ALA B 10 21.972 1.293 11.820 0.096 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6360.44 ENERGY -2.99873E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.042 +ATOM 2 CB ALA A 1 4.213 0.419 0.382 0.065 +ATOM 3 CA ALA A 2 4.638 -3.713 0.000 0.041 +ATOM 4 CB ALA A 2 4.416 -4.319 -0.330 0.007 +ATOM 5 CA ALA A 3 7.647 -3.032 -2.210 0.013 +ATOM 6 CB ALA A 3 7.838 -2.854 -2.896 0.041 +ATOM 7 CA ALA A 4 9.280 -0.887 0.425 0.002 +ATOM 8 CB ALA A 4 8.859 -0.271 0.362 0.028 +ATOM 9 CA ALA A 5 8.689 -3.625 3.025 0.006 +ATOM 10 CB ALA A 5 7.992 -3.900 3.179 0.041 +ATOM 11 CA ALA A 6 9.975 -6.194 0.463 0.004 +ATOM 12 CB ALA A 6 9.570 -6.497 -0.090 0.015 +ATOM 13 CA ALA A 7 12.804 -3.783 -0.349 0.026 +ATOM 14 CB ALA A 7 13.023 -3.264 -0.869 0.041 +ATOM 15 CA ALA A 8 13.247 -3.059 3.378 0.006 +ATOM 16 CB ALA A 8 12.705 -2.715 3.754 0.059 +ATOM 17 CA ALA A 9 13.480 -6.798 4.103 0.031 +ATOM 18 CB ALA A 9 12.818 -6.508 3.864 0.038 +ATOM 19 CA ALA A 10 16.513 -7.264 1.869 0.044 +ATOM 20 CB ALA A 10 16.479 -7.192 1.186 0.029 +TER +ATOM 21 CA ALA B 1 20.043 -2.174 -0.071 0.015 +ATOM 22 CB ALA B 1 19.715 -2.263 -0.619 0.036 +ATOM 23 CA ALA B 2 17.305 0.369 0.504 0.005 +ATOM 24 CB ALA B 2 16.614 0.140 0.838 0.016 +ATOM 25 CA ALA B 3 17.185 4.080 -0.057 0.009 +ATOM 26 CB ALA B 3 17.055 4.208 -0.804 0.029 +ATOM 27 CA ALA B 4 13.595 4.424 1.025 0.027 +ATOM 28 CB ALA B 4 12.976 4.112 0.863 0.044 +ATOM 29 CA ALA B 5 13.440 5.316 4.731 0.033 +ATOM 30 CB ALA B 5 12.871 5.727 4.589 0.031 +ATOM 31 CA ALA B 6 15.482 2.232 5.595 0.095 +ATOM 32 CB ALA B 6 15.208 1.727 5.123 0.025 +ATOM 33 CA ALA B 7 18.543 4.347 4.892 0.019 +ATOM 34 CB ALA B 7 18.960 4.581 4.308 0.116 +ATOM 35 CA ALA B 8 18.014 6.461 7.974 0.032 +ATOM 36 CB ALA B 8 17.656 7.094 8.194 0.157 +ATOM 37 CA ALA B 9 17.820 3.362 9.969 0.025 +ATOM 38 CB ALA B 9 17.116 3.198 9.905 0.092 +ATOM 39 CA ALA B 10 21.629 3.056 9.726 0.000 +ATOM 40 CB ALA B 10 22.301 2.675 9.677 0.016 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6370.44 ENERGY -3.28622E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.138 0.293 0.636 0.041 +ATOM 3 CA ALA A 2 5.305 -3.447 0.000 0.010 +ATOM 4 CB ALA A 2 5.163 -4.149 0.087 0.031 +ATOM 5 CA ALA A 3 7.665 -2.529 -2.898 0.006 +ATOM 6 CB ALA A 3 7.698 -2.309 -3.667 0.034 +ATOM 7 CA ALA A 4 9.762 -0.308 -0.627 0.006 +ATOM 8 CB ALA A 4 9.613 0.402 -0.463 0.003 +ATOM 9 CA ALA A 5 9.627 -2.925 2.124 0.013 +ATOM 10 CB ALA A 5 8.997 -3.154 2.519 0.054 +ATOM 11 CA ALA A 6 10.645 -5.642 -0.375 0.007 +ATOM 12 CB ALA A 6 10.203 -5.834 -0.889 0.008 +ATOM 13 CA ALA A 7 13.604 -3.510 -1.340 0.009 +ATOM 14 CB ALA A 7 13.550 -2.821 -1.609 0.038 +ATOM 15 CA ALA A 8 14.621 -3.685 2.329 0.018 +ATOM 16 CB ALA A 8 14.575 -3.093 2.783 0.004 +ATOM 17 CA ALA A 9 13.998 -7.430 2.460 0.022 +ATOM 18 CB ALA A 9 13.369 -7.437 2.106 0.061 +ATOM 19 CA ALA A 10 17.061 -8.252 0.427 0.017 +ATOM 20 CB ALA A 10 17.008 -8.339 -0.324 0.048 +TER +ATOM 21 CA ALA B 1 20.387 -1.772 -0.241 0.031 +ATOM 22 CB ALA B 1 20.202 -1.511 -0.957 0.063 +ATOM 23 CA ALA B 2 17.466 0.609 0.633 0.051 +ATOM 24 CB ALA B 2 17.458 0.558 1.396 0.019 +ATOM 25 CA ALA B 3 17.130 4.378 0.173 0.103 +ATOM 26 CB ALA B 3 17.662 4.421 -0.312 0.074 +ATOM 27 CA ALA B 4 13.420 4.516 0.920 0.014 +ATOM 28 CB ALA B 4 12.924 4.192 0.480 0.073 +ATOM 29 CA ALA B 5 14.051 5.587 4.583 0.053 +ATOM 30 CB ALA B 5 13.508 6.029 4.624 0.000 +ATOM 31 CA ALA B 6 15.237 2.004 5.191 0.059 +ATOM 32 CB ALA B 6 14.809 1.484 4.827 0.101 +ATOM 33 CA ALA B 7 18.293 4.217 5.051 0.036 +ATOM 34 CB ALA B 7 18.667 4.640 4.623 0.022 +ATOM 35 CA ALA B 8 17.698 5.644 8.527 0.015 +ATOM 36 CB ALA B 8 17.482 6.250 8.779 0.094 +ATOM 37 CA ALA B 9 18.419 2.222 9.846 0.013 +ATOM 38 CB ALA B 9 17.866 1.786 9.689 0.018 +ATOM 39 CA ALA B 10 22.048 2.253 8.828 0.000 +ATOM 40 CB ALA B 10 22.187 2.476 8.098 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6380.44 ENERGY -2.55834E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.148 0.160 0.651 0.073 +ATOM 3 CA ALA A 2 5.734 -3.313 0.000 0.002 +ATOM 4 CB ALA A 2 5.478 -4.013 -0.043 0.010 +ATOM 5 CA ALA A 3 7.657 -2.289 -3.126 0.016 +ATOM 6 CB ALA A 3 7.574 -1.782 -3.502 0.005 +ATOM 7 CA ALA A 4 10.414 -0.821 -0.924 0.010 +ATOM 8 CB ALA A 4 10.165 -0.194 -0.467 0.009 +ATOM 9 CA ALA A 5 10.549 -4.128 0.890 0.019 +ATOM 10 CB ALA A 5 9.995 -4.510 1.174 0.011 +ATOM 11 CA ALA A 6 11.034 -5.800 -2.453 0.011 +ATOM 12 CB ALA A 6 10.402 -5.628 -2.815 0.022 +ATOM 13 CA ALA A 7 14.231 -3.831 -2.917 0.006 +ATOM 14 CB ALA A 7 14.466 -3.113 -3.041 0.004 +ATOM 15 CA ALA A 8 15.250 -4.979 0.577 0.004 +ATOM 16 CB ALA A 8 15.444 -4.670 1.206 0.007 +ATOM 17 CA ALA A 9 14.233 -8.446 -0.407 0.012 +ATOM 18 CB ALA A 9 13.722 -8.813 -0.867 0.002 +ATOM 19 CA ALA A 10 17.005 -8.447 -3.036 0.011 +ATOM 20 CB ALA A 10 16.561 -8.351 -3.623 0.019 +TER +ATOM 21 CA ALA B 1 19.956 -2.306 0.057 0.084 +ATOM 22 CB ALA B 1 20.637 -1.956 -0.116 0.032 +ATOM 23 CA ALA B 2 16.929 0.097 0.493 0.033 +ATOM 24 CB ALA B 2 16.400 -0.343 0.631 0.018 +ATOM 25 CA ALA B 3 16.698 3.757 1.332 0.040 +ATOM 26 CB ALA B 3 17.257 4.257 1.202 0.005 +ATOM 27 CA ALA B 4 12.916 3.417 1.580 0.033 +ATOM 28 CB ALA B 4 12.861 2.790 1.115 0.025 +ATOM 29 CA ALA B 5 13.335 2.884 5.343 0.013 +ATOM 30 CB ALA B 5 12.979 3.278 5.790 0.142 +ATOM 31 CA ALA B 6 15.572 -0.113 5.665 0.004 +ATOM 32 CB ALA B 6 15.791 -0.544 5.212 0.075 +ATOM 33 CA ALA B 7 18.630 2.121 6.068 0.003 +ATOM 34 CB ALA B 7 18.997 2.673 6.330 0.027 +ATOM 35 CA ALA B 8 18.524 2.069 9.878 0.025 +ATOM 36 CB ALA B 8 18.096 2.536 10.108 0.144 +ATOM 37 CA ALA B 9 17.703 -1.587 9.655 0.008 +ATOM 38 CB ALA B 9 17.638 -1.828 8.951 0.132 +ATOM 39 CA ALA B 10 21.516 -2.012 9.584 0.000 +ATOM 40 CB ALA B 10 21.680 -1.260 9.703 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6390.44 ENERGY -2.46189E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.502 0.033 0.349 0.091 +ATOM 3 CA ALA A 2 4.847 -3.698 0.000 0.003 +ATOM 4 CB ALA A 2 4.571 -4.324 0.331 0.005 +ATOM 5 CA ALA A 3 7.018 -3.111 -3.118 0.006 +ATOM 6 CB ALA A 3 6.920 -2.515 -3.575 0.015 +ATOM 7 CA ALA A 4 9.871 -1.970 -0.901 0.018 +ATOM 8 CB ALA A 4 10.210 -1.678 -0.315 0.057 +ATOM 9 CA ALA A 5 9.413 -5.212 0.966 0.040 +ATOM 10 CB ALA A 5 8.745 -5.470 1.205 0.010 +ATOM 11 CA ALA A 6 9.720 -7.112 -2.274 0.015 +ATOM 12 CB ALA A 6 9.117 -7.006 -2.646 0.067 +ATOM 13 CA ALA A 7 12.621 -4.874 -3.177 0.033 +ATOM 14 CB ALA A 7 12.222 -4.307 -3.503 0.031 +ATOM 15 CA ALA A 8 14.337 -5.651 0.112 0.004 +ATOM 16 CB ALA A 8 14.385 -5.268 0.810 0.033 +ATOM 17 CA ALA A 9 13.667 -9.385 -0.236 0.006 +ATOM 18 CB ALA A 9 13.024 -9.752 -0.305 0.059 +ATOM 19 CA ALA A 10 15.353 -9.519 -3.626 0.006 +ATOM 20 CB ALA A 10 15.061 -9.510 -4.289 0.014 +TER +ATOM 21 CA ALA B 1 18.886 -1.933 0.572 0.012 +ATOM 22 CB ALA B 1 19.128 -1.752 -0.036 0.002 +ATOM 23 CA ALA B 2 15.687 0.000 -0.151 0.010 +ATOM 24 CB ALA B 2 15.313 -0.622 0.029 0.065 +ATOM 25 CA ALA B 3 15.617 3.668 0.723 0.027 +ATOM 26 CB ALA B 3 16.128 4.203 0.730 0.085 +ATOM 27 CA ALA B 4 11.833 3.503 1.102 0.017 +ATOM 28 CB ALA B 4 11.372 3.506 0.527 0.061 +ATOM 29 CA ALA B 5 12.168 1.755 4.491 0.002 +ATOM 30 CB ALA B 5 11.740 1.914 4.985 0.014 +ATOM 31 CA ALA B 6 14.830 -0.875 4.442 0.017 +ATOM 32 CB ALA B 6 15.431 -1.119 4.027 0.128 +ATOM 33 CA ALA B 7 17.461 1.904 4.856 0.025 +ATOM 34 CB ALA B 7 17.588 2.496 4.433 0.070 +ATOM 35 CA ALA B 8 16.210 2.435 8.413 0.028 +ATOM 36 CB ALA B 8 15.531 2.705 8.486 0.033 +ATOM 37 CA ALA B 9 17.061 -1.164 9.175 0.046 +ATOM 38 CB ALA B 9 16.495 -0.980 8.908 0.066 +ATOM 39 CA ALA B 10 20.070 -3.261 10.159 0.000 +ATOM 40 CB ALA B 10 19.622 -3.727 10.565 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6400.44 ENERGY -3.05325E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.254 0.382 0.444 0.130 +ATOM 3 CA ALA A 2 3.839 -3.797 0.000 0.023 +ATOM 4 CB ALA A 2 3.278 -4.302 -0.058 0.041 +ATOM 5 CA ALA A 3 5.999 -3.937 -3.099 0.006 +ATOM 6 CB ALA A 3 6.011 -3.461 -3.645 0.058 +ATOM 7 CA ALA A 4 9.046 -2.673 -1.216 0.019 +ATOM 8 CB ALA A 4 9.536 -2.166 -0.906 0.097 +ATOM 9 CA ALA A 5 8.386 -5.036 1.662 0.002 +ATOM 10 CB ALA A 5 7.725 -5.034 2.053 0.028 +ATOM 11 CA ALA A 6 7.807 -7.837 -0.842 0.032 +ATOM 12 CB ALA A 6 7.224 -7.815 -1.315 0.029 +ATOM 13 CA ALA A 7 10.682 -6.611 -2.982 0.001 +ATOM 14 CB ALA A 7 10.590 -5.931 -3.274 0.002 +ATOM 15 CA ALA A 8 12.838 -6.227 0.102 0.009 +ATOM 16 CB ALA A 8 12.333 -5.664 0.272 0.010 +ATOM 17 CA ALA A 9 12.483 -9.907 1.015 0.005 +ATOM 18 CB ALA A 9 11.796 -9.611 1.062 0.043 +ATOM 19 CA ALA A 10 14.311 -11.060 -2.093 0.009 +ATOM 20 CB ALA A 10 13.861 -10.953 -2.630 0.007 +TER +ATOM 21 CA ALA B 1 17.800 -1.684 -0.885 0.006 +ATOM 22 CB ALA B 1 18.480 -1.393 -1.065 0.061 +ATOM 23 CA ALA B 2 14.748 0.220 -2.188 0.034 +ATOM 24 CB ALA B 2 14.612 -0.553 -2.164 0.031 +ATOM 25 CA ALA B 3 13.933 3.625 -0.710 0.022 +ATOM 26 CB ALA B 3 13.915 3.968 -1.349 0.047 +ATOM 27 CA ALA B 4 10.218 3.080 -0.122 0.021 +ATOM 28 CB ALA B 4 9.808 2.481 -0.400 0.114 +ATOM 29 CA ALA B 5 10.993 2.882 3.673 0.004 +ATOM 30 CB ALA B 5 10.477 2.983 4.131 0.019 +ATOM 31 CA ALA B 6 12.704 -0.360 2.943 0.023 +ATOM 32 CB ALA B 6 12.797 -1.000 2.638 0.015 +ATOM 33 CA ALA B 7 16.010 1.460 3.407 0.057 +ATOM 34 CB ALA B 7 16.269 1.804 2.828 0.085 +ATOM 35 CA ALA B 8 14.796 3.529 6.435 0.011 +ATOM 36 CB ALA B 8 14.212 3.946 6.565 0.026 +ATOM 37 CA ALA B 9 13.876 0.422 8.274 0.049 +ATOM 38 CB ALA B 9 13.391 0.580 7.723 0.029 +ATOM 39 CA ALA B 10 17.629 0.050 8.563 0.000 +ATOM 40 CB ALA B 10 17.607 -0.051 9.365 0.152 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6410.44 ENERGY -3.20260E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.163 0.552 0.417 0.063 +ATOM 3 CA ALA A 2 3.823 -3.807 0.000 0.019 +ATOM 4 CB ALA A 2 3.244 -4.219 0.214 0.026 +ATOM 5 CA ALA A 3 4.599 -4.092 -3.736 0.001 +ATOM 6 CB ALA A 3 4.473 -3.576 -4.312 0.030 +ATOM 7 CA ALA A 4 8.222 -3.130 -3.064 0.010 +ATOM 8 CB ALA A 4 8.377 -2.400 -3.234 0.039 +ATOM 9 CA ALA A 5 8.338 -5.469 -0.032 0.000 +ATOM 10 CB ALA A 5 8.005 -5.482 0.670 0.053 +ATOM 11 CA ALA A 6 7.497 -8.313 -2.337 0.005 +ATOM 12 CB ALA A 6 6.975 -8.348 -2.846 0.005 +ATOM 13 CA ALA A 7 10.517 -7.171 -4.317 0.021 +ATOM 14 CB ALA A 7 10.522 -6.544 -4.698 0.054 +ATOM 15 CA ALA A 8 12.389 -7.067 -1.034 0.011 +ATOM 16 CB ALA A 8 12.247 -6.361 -0.861 0.007 +ATOM 17 CA ALA A 9 11.346 -10.627 -0.333 0.005 +ATOM 18 CB ALA A 9 10.666 -10.931 -0.198 0.057 +ATOM 19 CA ALA A 10 13.624 -11.774 -3.127 0.016 +ATOM 20 CB ALA A 10 13.292 -12.168 -3.677 0.017 +TER +ATOM 21 CA ALA B 1 17.139 -1.731 -2.486 0.058 +ATOM 22 CB ALA B 1 17.678 -1.430 -2.960 0.052 +ATOM 23 CA ALA B 2 13.540 -0.508 -2.315 0.021 +ATOM 24 CB ALA B 2 13.049 -0.899 -1.965 0.016 +ATOM 25 CA ALA B 3 13.206 3.083 -1.172 0.006 +ATOM 26 CB ALA B 3 13.872 3.239 -1.110 0.028 +ATOM 27 CA ALA B 4 9.425 2.692 -0.597 0.012 +ATOM 28 CB ALA B 4 9.159 2.076 -0.774 0.010 +ATOM 29 CA ALA B 5 9.632 1.996 3.025 0.072 +ATOM 30 CB ALA B 5 9.029 2.090 3.303 0.019 +ATOM 31 CA ALA B 6 10.852 -1.482 2.352 0.169 +ATOM 32 CB ALA B 6 10.445 -2.025 1.984 0.051 +ATOM 33 CA ALA B 7 14.383 -0.067 2.635 0.016 +ATOM 34 CB ALA B 7 14.679 0.342 2.131 0.013 +ATOM 35 CA ALA B 8 13.326 2.489 5.221 0.121 +ATOM 36 CB ALA B 8 13.040 2.915 4.750 0.045 +ATOM 37 CA ALA B 9 12.567 -0.563 7.300 0.052 +ATOM 38 CB ALA B 9 11.920 -0.246 7.094 0.027 +ATOM 39 CA ALA B 10 16.348 -1.004 7.659 0.000 +ATOM 40 CB ALA B 10 16.177 -1.429 7.051 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6420.44 ENERGY -2.92475E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.070 +ATOM 2 CB ALA A 1 4.404 0.385 0.309 0.019 +ATOM 3 CA ALA A 2 3.961 -3.764 0.000 0.011 +ATOM 4 CB ALA A 2 3.478 -4.208 0.451 0.096 +ATOM 5 CA ALA A 3 4.082 -3.707 -3.787 0.012 +ATOM 6 CB ALA A 3 3.877 -3.305 -4.336 0.053 +ATOM 7 CA ALA A 4 7.730 -2.894 -3.716 0.001 +ATOM 8 CB ALA A 4 7.784 -2.484 -3.073 0.069 +ATOM 9 CA ALA A 5 8.302 -5.591 -1.148 0.009 +ATOM 10 CB ALA A 5 7.885 -5.685 -0.564 0.030 +ATOM 11 CA ALA A 6 7.598 -8.193 -3.853 0.016 +ATOM 12 CB ALA A 6 7.140 -8.187 -4.418 0.049 +ATOM 13 CA ALA A 7 10.394 -6.687 -5.895 0.005 +ATOM 14 CB ALA A 7 10.156 -6.079 -6.289 0.025 +ATOM 15 CA ALA A 8 12.656 -6.639 -2.884 0.043 +ATOM 16 CB ALA A 8 12.484 -6.040 -2.567 0.011 +ATOM 17 CA ALA A 9 11.624 -10.210 -1.962 0.031 +ATOM 18 CB ALA A 9 10.924 -10.447 -1.988 0.077 +ATOM 19 CA ALA A 10 13.610 -11.723 -4.857 0.019 +ATOM 20 CB ALA A 10 13.163 -12.128 -5.324 0.020 +TER +ATOM 21 CA ALA B 1 16.499 -1.737 -4.352 0.006 +ATOM 22 CB ALA B 1 16.987 -1.426 -4.834 0.076 +ATOM 23 CA ALA B 2 13.406 -0.393 -2.554 0.021 +ATOM 24 CB ALA B 2 13.008 -0.776 -2.115 0.031 +ATOM 25 CA ALA B 3 12.648 2.600 -0.387 0.010 +ATOM 26 CB ALA B 3 12.815 3.098 -0.907 0.013 +ATOM 27 CA ALA B 4 8.832 2.280 -0.851 0.033 +ATOM 28 CB ALA B 4 8.270 2.048 -1.224 0.027 +ATOM 29 CA ALA B 5 8.430 0.960 2.745 0.011 +ATOM 30 CB ALA B 5 7.804 1.155 2.873 0.047 +ATOM 31 CA ALA B 6 9.769 -2.583 2.478 0.006 +ATOM 32 CB ALA B 6 10.271 -2.661 2.054 0.026 +ATOM 33 CA ALA B 7 13.288 -1.255 3.073 0.023 +ATOM 34 CB ALA B 7 13.464 -0.495 2.817 0.060 +ATOM 35 CA ALA B 8 12.084 0.718 6.044 0.019 +ATOM 36 CB ALA B 8 11.558 0.650 5.628 0.102 +ATOM 37 CA ALA B 9 11.966 -2.452 8.123 0.008 +ATOM 38 CB ALA B 9 11.601 -2.709 7.590 0.045 +ATOM 39 CA ALA B 10 15.771 -2.425 8.583 0.000 +ATOM 40 CB ALA B 10 16.220 -2.204 7.959 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6426.90 ENERGY -3.21187E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.232 0.133 0.656 0.049 +ATOM 3 CA ALA A 2 3.826 -3.713 0.000 0.003 +ATOM 4 CB ALA A 2 3.365 -4.222 0.329 0.105 +ATOM 5 CA ALA A 3 3.881 -3.776 -3.809 0.015 +ATOM 6 CB ALA A 3 3.311 -3.891 -4.385 0.023 +ATOM 7 CA ALA A 4 7.477 -2.608 -3.502 0.029 +ATOM 8 CB ALA A 4 7.384 -1.882 -3.658 0.009 +ATOM 9 CA ALA A 5 8.025 -5.834 -1.615 0.006 +ATOM 10 CB ALA A 5 7.756 -6.061 -0.968 0.032 +ATOM 11 CA ALA A 6 7.548 -7.812 -4.817 0.026 +ATOM 12 CB ALA A 6 6.893 -8.071 -5.065 0.057 +ATOM 13 CA ALA A 7 9.901 -5.346 -6.490 0.007 +ATOM 14 CB ALA A 7 9.938 -4.613 -6.459 0.003 +ATOM 15 CA ALA A 8 12.450 -5.731 -3.615 0.013 +ATOM 16 CB ALA A 8 12.221 -5.557 -2.923 0.019 +ATOM 17 CA ALA A 9 11.842 -9.478 -3.812 0.013 +ATOM 18 CB ALA A 9 11.083 -9.474 -3.659 0.001 +ATOM 19 CA ALA A 10 14.014 -9.759 -6.940 0.008 +ATOM 20 CB ALA A 10 13.709 -9.904 -7.576 0.135 +TER +ATOM 21 CA ALA B 1 16.834 -1.373 -3.748 0.001 +ATOM 22 CB ALA B 1 16.984 -0.616 -3.723 0.047 +ATOM 23 CA ALA B 2 13.406 -0.800 -2.046 0.007 +ATOM 24 CB ALA B 2 13.078 -1.378 -1.673 0.022 +ATOM 25 CA ALA B 3 13.178 1.871 0.613 0.020 +ATOM 26 CB ALA B 3 13.499 2.507 0.647 0.072 +ATOM 27 CA ALA B 4 9.295 1.950 0.545 0.026 +ATOM 28 CB ALA B 4 8.864 1.606 0.067 0.027 +ATOM 29 CA ALA B 5 8.603 0.346 3.907 0.020 +ATOM 30 CB ALA B 5 7.879 0.382 4.203 0.067 +ATOM 31 CA ALA B 6 10.268 -2.942 3.045 0.020 +ATOM 32 CB ALA B 6 10.243 -2.994 2.298 0.108 +ATOM 33 CA ALA B 7 13.665 -1.410 3.787 0.014 +ATOM 34 CB ALA B 7 13.576 -1.242 3.135 0.070 +ATOM 35 CA ALA B 8 12.448 -0.696 7.217 0.055 +ATOM 36 CB ALA B 8 11.838 -0.347 7.083 0.045 +ATOM 37 CA ALA B 9 11.548 -4.346 7.752 0.018 +ATOM 38 CB ALA B 9 11.606 -5.013 7.504 0.066 +ATOM 39 CA ALA B 10 15.237 -5.106 8.220 0.000 +ATOM 40 CB ALA B 10 15.742 -4.866 7.876 0.119 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6435.65 ENERGY -2.67421E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 3.929 0.571 0.504 0.024 +ATOM 3 CA ALA A 2 4.019 -3.765 0.000 0.039 +ATOM 4 CB ALA A 2 3.557 -3.976 0.585 0.056 +ATOM 5 CA ALA A 3 4.632 -3.855 -3.721 0.012 +ATOM 6 CB ALA A 3 4.120 -3.850 -4.263 0.002 +ATOM 7 CA ALA A 4 8.137 -2.480 -3.106 0.025 +ATOM 8 CB ALA A 4 8.459 -1.817 -3.048 0.023 +ATOM 9 CA ALA A 5 8.785 -5.423 -0.731 0.052 +ATOM 10 CB ALA A 5 8.237 -5.039 -0.357 0.010 +ATOM 11 CA ALA A 6 8.032 -7.997 -3.461 0.024 +ATOM 12 CB ALA A 6 7.349 -8.185 -3.695 0.072 +ATOM 13 CA ALA A 7 10.059 -6.233 -6.081 0.025 +ATOM 14 CB ALA A 7 9.840 -5.798 -6.578 0.042 +ATOM 15 CA ALA A 8 12.693 -5.523 -3.402 0.001 +ATOM 16 CB ALA A 8 12.527 -5.238 -2.721 0.036 +ATOM 17 CA ALA A 9 13.704 -9.139 -3.303 0.008 +ATOM 18 CB ALA A 9 13.232 -9.695 -3.374 0.025 +ATOM 19 CA ALA A 10 15.021 -8.698 -6.819 0.032 +ATOM 20 CB ALA A 10 14.568 -8.832 -7.331 0.024 +TER +ATOM 21 CA ALA B 1 17.635 -1.562 -3.264 0.006 +ATOM 22 CB ALA B 1 17.935 -0.906 -3.138 0.036 +ATOM 23 CA ALA B 2 14.310 -0.331 -1.891 0.035 +ATOM 24 CB ALA B 2 13.806 -0.859 -1.629 0.025 +ATOM 25 CA ALA B 3 14.194 2.681 0.367 0.006 +ATOM 26 CB ALA B 3 14.435 3.344 0.172 0.037 +ATOM 27 CA ALA B 4 10.409 2.199 0.784 0.005 +ATOM 28 CB ALA B 4 10.091 1.969 0.187 0.063 +ATOM 29 CA ALA B 5 9.908 0.956 4.400 0.051 +ATOM 30 CB ALA B 5 9.340 0.611 4.722 0.016 +ATOM 31 CA ALA B 6 11.621 -2.096 2.710 0.037 +ATOM 32 CB ALA B 6 11.544 -2.454 2.024 0.067 +ATOM 33 CA ALA B 7 15.118 -0.964 4.030 0.017 +ATOM 34 CB ALA B 7 15.491 -0.267 4.089 0.039 +ATOM 35 CA ALA B 8 13.857 0.301 7.456 0.012 +ATOM 36 CB ALA B 8 13.364 0.762 7.746 0.009 +ATOM 37 CA ALA B 9 11.912 -2.857 8.239 0.010 +ATOM 38 CB ALA B 9 11.802 -3.513 8.081 0.244 +ATOM 39 CA ALA B 10 15.093 -4.922 7.585 0.000 +ATOM 40 CB ALA B 10 15.471 -4.881 8.235 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6445.65 ENERGY -4.03329E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.355 0.009 0.481 0.015 +ATOM 3 CA ALA A 2 3.841 -3.783 0.000 0.016 +ATOM 4 CB ALA A 2 3.259 -4.148 0.145 0.051 +ATOM 5 CA ALA A 3 4.654 -3.762 -3.661 0.022 +ATOM 6 CB ALA A 3 4.522 -3.346 -4.294 0.081 +ATOM 7 CA ALA A 4 7.620 -1.471 -2.990 0.032 +ATOM 8 CB ALA A 4 8.101 -1.069 -2.572 0.016 +ATOM 9 CA ALA A 5 8.853 -3.919 -0.309 0.021 +ATOM 10 CB ALA A 5 8.654 -3.712 0.340 0.036 +ATOM 11 CA ALA A 6 7.781 -6.691 -2.635 0.008 +ATOM 12 CB ALA A 6 7.103 -6.928 -2.598 0.053 +ATOM 13 CA ALA A 7 9.491 -4.849 -5.498 0.006 +ATOM 14 CB ALA A 7 8.877 -4.502 -5.746 0.018 +ATOM 15 CA ALA A 8 12.585 -4.659 -3.295 0.031 +ATOM 16 CB ALA A 8 12.576 -4.466 -2.535 0.008 +ATOM 17 CA ALA A 9 13.385 -8.236 -4.127 0.029 +ATOM 18 CB ALA A 9 12.919 -8.803 -4.119 0.050 +ATOM 19 CA ALA A 10 14.721 -7.281 -7.551 0.002 +ATOM 20 CB ALA A 10 14.407 -6.919 -8.099 0.035 +TER +ATOM 21 CA ALA B 1 18.147 -0.429 -2.504 0.001 +ATOM 22 CB ALA B 1 18.365 0.283 -2.569 0.116 +ATOM 23 CA ALA B 2 14.693 0.265 -1.091 0.007 +ATOM 24 CB ALA B 2 14.083 -0.089 -0.812 0.004 +ATOM 25 CA ALA B 3 14.294 2.936 1.582 0.012 +ATOM 26 CB ALA B 3 14.308 3.610 1.854 0.042 +ATOM 27 CA ALA B 4 10.453 2.645 1.260 0.027 +ATOM 28 CB ALA B 4 9.786 2.468 1.152 0.045 +ATOM 29 CA ALA B 5 9.902 0.966 4.544 0.098 +ATOM 30 CB ALA B 5 9.171 1.111 4.556 0.054 +ATOM 31 CA ALA B 6 11.763 -2.031 3.044 0.019 +ATOM 32 CB ALA B 6 12.000 -2.431 2.449 0.048 +ATOM 33 CA ALA B 7 15.102 -0.813 4.176 0.048 +ATOM 34 CB ALA B 7 15.350 -0.218 3.962 0.087 +ATOM 35 CA ALA B 8 13.693 0.391 7.455 0.030 +ATOM 36 CB ALA B 8 13.606 1.111 7.686 0.025 +ATOM 37 CA ALA B 9 12.168 -2.991 8.071 0.004 +ATOM 38 CB ALA B 9 11.825 -3.357 7.516 0.270 +ATOM 39 CA ALA B 10 15.437 -4.651 7.065 0.000 +ATOM 40 CB ALA B 10 15.335 -5.393 6.891 0.058 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6455.65 ENERGY -4.16608E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.332 0.349 0.358 0.015 +ATOM 3 CA ALA A 2 3.835 -3.811 0.000 0.047 +ATOM 4 CB ALA A 2 3.588 -4.262 0.517 0.039 +ATOM 5 CA ALA A 3 4.093 -3.961 -3.813 0.006 +ATOM 6 CB ALA A 3 3.357 -3.992 -3.909 0.039 +ATOM 7 CA ALA A 4 7.254 -1.865 -3.574 0.029 +ATOM 8 CB ALA A 4 7.459 -1.156 -3.528 0.057 +ATOM 9 CA ALA A 5 8.480 -3.969 -0.649 0.008 +ATOM 10 CB ALA A 5 8.173 -4.184 -0.034 0.019 +ATOM 11 CA ALA A 6 8.061 -7.021 -2.901 0.026 +ATOM 12 CB ALA A 6 7.518 -7.445 -3.082 0.026 +ATOM 13 CA ALA A 7 9.857 -5.294 -5.704 0.031 +ATOM 14 CB ALA A 7 9.444 -4.736 -6.013 0.008 +ATOM 15 CA ALA A 8 12.877 -4.733 -3.536 0.029 +ATOM 16 CB ALA A 8 13.207 -4.201 -3.174 0.020 +ATOM 17 CA ALA A 9 13.654 -8.473 -3.302 0.024 +ATOM 18 CB ALA A 9 13.204 -8.992 -2.947 0.017 +ATOM 19 CA ALA A 10 14.837 -8.513 -6.927 0.010 +ATOM 20 CB ALA A 10 14.430 -8.508 -7.540 0.004 +TER +ATOM 21 CA ALA B 1 18.856 -0.402 -2.081 0.003 +ATOM 22 CB ALA B 1 19.147 0.263 -2.268 0.042 +ATOM 23 CA ALA B 2 15.135 0.239 -2.280 0.008 +ATOM 24 CB ALA B 2 14.429 0.038 -2.211 0.068 +ATOM 25 CA ALA B 3 14.131 3.415 -0.373 0.021 +ATOM 26 CB ALA B 3 14.052 4.173 -0.425 0.049 +ATOM 27 CA ALA B 4 10.501 2.576 -0.895 0.060 +ATOM 28 CB ALA B 4 10.206 1.897 -0.745 0.117 +ATOM 29 CA ALA B 5 9.942 1.297 2.621 0.029 +ATOM 30 CB ALA B 5 9.237 1.237 2.838 0.267 +ATOM 31 CA ALA B 6 11.966 -1.770 1.727 0.034 +ATOM 32 CB ALA B 6 11.998 -1.963 1.002 0.029 +ATOM 33 CA ALA B 7 15.117 -0.285 3.120 0.042 +ATOM 34 CB ALA B 7 15.707 0.125 2.862 0.047 +ATOM 35 CA ALA B 8 13.143 1.011 6.185 0.057 +ATOM 36 CB ALA B 8 12.604 1.455 6.134 0.117 +ATOM 37 CA ALA B 9 12.642 -2.575 7.606 0.027 +ATOM 38 CB ALA B 9 12.963 -3.224 7.415 0.047 +ATOM 39 CA ALA B 10 16.359 -2.992 8.226 0.000 +ATOM 40 CB ALA B 10 16.929 -3.380 7.912 0.038 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6465.65 ENERGY -2.97195E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.309 0.247 0.517 0.065 +ATOM 3 CA ALA A 2 4.190 -3.718 0.000 0.019 +ATOM 4 CB ALA A 2 4.204 -4.320 0.438 0.013 +ATOM 5 CA ALA A 3 3.702 -3.880 -3.772 0.012 +ATOM 6 CB ALA A 3 3.037 -3.756 -4.119 0.006 +ATOM 7 CA ALA A 4 7.128 -2.330 -4.155 0.010 +ATOM 8 CB ALA A 4 7.121 -1.635 -3.825 0.002 +ATOM 9 CA ALA A 5 8.654 -5.031 -1.883 0.026 +ATOM 10 CB ALA A 5 8.150 -4.848 -1.421 0.018 +ATOM 11 CA ALA A 6 8.548 -7.530 -4.732 0.032 +ATOM 12 CB ALA A 6 8.150 -8.065 -5.055 0.002 +ATOM 13 CA ALA A 7 9.775 -4.827 -7.048 0.003 +ATOM 14 CB ALA A 7 9.384 -4.199 -7.253 0.012 +ATOM 15 CA ALA A 8 12.827 -4.137 -4.856 0.032 +ATOM 16 CB ALA A 8 12.703 -3.741 -4.213 0.011 +ATOM 17 CA ALA A 9 13.013 -7.757 -3.679 0.021 +ATOM 18 CB ALA A 9 12.638 -8.354 -3.528 0.059 +ATOM 19 CA ALA A 10 15.007 -8.775 -6.809 0.007 +ATOM 20 CB ALA A 10 14.540 -8.767 -7.319 0.035 +TER +ATOM 21 CA ALA B 1 19.157 -0.736 -3.144 0.017 +ATOM 22 CB ALA B 1 19.760 -0.337 -3.170 0.011 +ATOM 23 CA ALA B 2 15.654 0.542 -2.423 0.016 +ATOM 24 CB ALA B 2 15.470 -0.023 -2.030 0.118 +ATOM 25 CA ALA B 3 14.002 3.521 -0.707 0.053 +ATOM 26 CB ALA B 3 14.175 4.159 -1.026 0.094 +ATOM 27 CA ALA B 4 10.566 2.155 -1.809 0.023 +ATOM 28 CB ALA B 4 10.668 1.361 -1.869 0.037 +ATOM 29 CA ALA B 5 9.583 1.061 1.733 0.007 +ATOM 30 CB ALA B 5 9.140 0.527 2.004 0.014 +ATOM 31 CA ALA B 6 12.009 -1.856 1.419 0.025 +ATOM 32 CB ALA B 6 12.180 -1.906 0.702 0.064 +ATOM 33 CA ALA B 7 14.903 -0.046 2.908 0.012 +ATOM 34 CB ALA B 7 15.192 0.205 2.306 0.050 +ATOM 35 CA ALA B 8 12.556 0.029 5.916 0.040 +ATOM 36 CB ALA B 8 12.195 -0.204 6.574 0.214 +ATOM 37 CA ALA B 9 13.508 -3.596 6.397 0.025 +ATOM 38 CB ALA B 9 14.102 -4.056 6.248 0.144 +ATOM 39 CA ALA B 10 16.653 -2.369 8.053 0.000 +ATOM 40 CB ALA B 10 16.708 -1.691 7.767 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6475.65 ENERGY -1.80412E+01 +HELIX 1 H1 ALA 1 ALA 7 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.453 0.199 0.271 0.039 +ATOM 3 CA ALA A 2 3.921 -3.840 0.000 0.006 +ATOM 4 CB ALA A 2 3.875 -4.229 0.603 0.076 +ATOM 5 CA ALA A 3 3.150 -3.741 -3.738 0.006 +ATOM 6 CB ALA A 3 2.645 -3.562 -4.183 0.031 +ATOM 7 CA ALA A 4 6.497 -2.018 -4.367 0.008 +ATOM 8 CB ALA A 4 6.745 -1.381 -4.688 0.087 +ATOM 9 CA ALA A 5 8.098 -4.574 -2.007 0.004 +ATOM 10 CB ALA A 5 7.794 -4.507 -1.296 0.081 +ATOM 11 CA ALA A 6 7.558 -7.379 -4.500 0.001 +ATOM 12 CB ALA A 6 6.943 -7.572 -4.715 0.015 +ATOM 13 CA ALA A 7 9.140 -5.371 -7.305 0.013 +ATOM 14 CB ALA A 7 8.959 -4.762 -7.757 0.029 +ATOM 15 CA ALA A 8 11.781 -3.949 -5.004 0.013 +ATOM 16 CB ALA A 8 11.331 -3.611 -4.517 0.094 +ATOM 17 CA ALA A 9 12.408 -7.391 -3.656 0.014 +ATOM 18 CB ALA A 9 11.949 -7.813 -3.286 0.053 +ATOM 19 CA ALA A 10 14.263 -8.136 -6.929 0.026 +ATOM 20 CB ALA A 10 14.107 -7.836 -7.583 0.011 +TER +ATOM 21 CA ALA B 1 18.462 -0.207 -3.370 0.002 +ATOM 22 CB ALA B 1 18.820 0.364 -3.609 0.022 +ATOM 23 CA ALA B 2 14.706 0.417 -3.467 0.017 +ATOM 24 CB ALA B 2 14.264 -0.162 -3.412 0.057 +ATOM 25 CA ALA B 3 13.588 3.516 -1.679 0.010 +ATOM 26 CB ALA B 3 14.112 3.902 -1.386 0.013 +ATOM 27 CA ALA B 4 10.057 2.819 -2.807 0.004 +ATOM 28 CB ALA B 4 10.287 2.289 -3.324 0.085 +ATOM 29 CA ALA B 5 8.978 1.368 0.508 0.041 +ATOM 30 CB ALA B 5 8.763 0.930 1.107 0.011 +ATOM 31 CA ALA B 6 11.695 -1.355 0.646 0.046 +ATOM 32 CB ALA B 6 11.996 -1.798 0.164 0.057 +ATOM 33 CA ALA B 7 13.556 0.607 3.293 0.052 +ATOM 34 CB ALA B 7 14.160 0.874 2.953 0.043 +ATOM 35 CA ALA B 8 10.905 0.388 6.112 0.094 +ATOM 36 CB ALA B 8 10.400 0.067 6.584 0.010 +ATOM 37 CA ALA B 9 13.574 -2.249 6.935 0.017 +ATOM 38 CB ALA B 9 13.789 -2.878 6.485 0.048 +ATOM 39 CA ALA B 10 17.284 -1.967 7.353 0.000 +ATOM 40 CB ALA B 10 17.201 -1.940 8.084 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6484.99 ENERGY -2.16232E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.536 -0.175 0.259 0.032 +ATOM 3 CA ALA A 2 4.033 -3.797 0.000 0.017 +ATOM 4 CB ALA A 2 3.448 -4.231 0.163 0.005 +ATOM 5 CA ALA A 3 4.022 -3.802 -3.787 0.009 +ATOM 6 CB ALA A 3 3.329 -3.994 -4.074 0.035 +ATOM 7 CA ALA A 4 7.045 -1.579 -4.060 0.049 +ATOM 8 CB ALA A 4 6.973 -1.019 -4.545 0.012 +ATOM 9 CA ALA A 5 8.583 -3.490 -1.181 0.018 +ATOM 10 CB ALA A 5 8.629 -3.251 -0.454 0.005 +ATOM 11 CA ALA A 6 7.823 -6.852 -2.800 0.029 +ATOM 12 CB ALA A 6 7.087 -6.855 -2.566 0.023 +ATOM 13 CA ALA A 7 9.300 -5.631 -6.084 0.023 +ATOM 14 CB ALA A 7 8.959 -5.096 -6.512 0.017 +ATOM 15 CA ALA A 8 12.504 -4.484 -4.423 0.002 +ATOM 16 CB ALA A 8 12.213 -3.948 -3.976 0.022 +ATOM 17 CA ALA A 9 13.636 -8.017 -3.657 0.012 +ATOM 18 CB ALA A 9 13.276 -8.449 -3.200 0.008 +ATOM 19 CA ALA A 10 15.462 -8.314 -7.016 0.025 +ATOM 20 CB ALA A 10 14.875 -7.906 -7.327 0.119 +TER +ATOM 21 CA ALA B 1 18.935 -1.147 -3.154 0.033 +ATOM 22 CB ALA B 1 19.608 -0.740 -3.153 0.013 +ATOM 23 CA ALA B 2 15.456 0.318 -3.225 0.016 +ATOM 24 CB ALA B 2 14.932 -0.154 -3.442 0.094 +ATOM 25 CA ALA B 3 13.980 3.635 -2.069 0.045 +ATOM 26 CB ALA B 3 14.527 4.042 -2.284 0.173 +ATOM 27 CA ALA B 4 10.561 2.804 -3.626 0.023 +ATOM 28 CB ALA B 4 10.447 2.125 -3.806 0.025 +ATOM 29 CA ALA B 5 9.145 2.341 -0.204 0.030 +ATOM 30 CB ALA B 5 8.496 2.326 -0.199 0.108 +ATOM 31 CA ALA B 6 11.577 -0.496 0.489 0.025 +ATOM 32 CB ALA B 6 11.878 -1.063 0.057 0.020 +ATOM 33 CA ALA B 7 14.262 1.852 1.869 0.019 +ATOM 34 CB ALA B 7 14.744 2.434 1.661 0.032 +ATOM 35 CA ALA B 8 12.866 1.028 5.352 0.026 +ATOM 36 CB ALA B 8 12.203 0.982 4.933 0.085 +ATOM 37 CA ALA B 9 14.300 -1.175 8.082 0.030 +ATOM 38 CB ALA B 9 13.947 -1.770 8.063 0.011 +ATOM 39 CA ALA B 10 18.016 -1.160 8.716 0.000 +ATOM 40 CB ALA B 10 18.076 -1.777 8.881 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6494.02 ENERGY -2.74175E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.053 +ATOM 2 CB ALA A 1 4.230 0.163 0.637 0.003 +ATOM 3 CA ALA A 2 3.986 -3.772 0.000 0.028 +ATOM 4 CB ALA A 2 3.563 -4.425 -0.006 0.063 +ATOM 5 CA ALA A 3 4.760 -3.715 -3.716 0.004 +ATOM 6 CB ALA A 3 4.540 -3.656 -4.420 0.022 +ATOM 7 CA ALA A 4 7.822 -1.579 -3.080 0.039 +ATOM 8 CB ALA A 4 7.984 -0.837 -3.331 0.004 +ATOM 9 CA ALA A 5 9.133 -4.194 -0.649 0.034 +ATOM 10 CB ALA A 5 8.958 -4.087 0.047 0.089 +ATOM 11 CA ALA A 6 8.589 -6.935 -3.205 0.020 +ATOM 12 CB ALA A 6 8.050 -7.452 -3.416 0.074 +ATOM 13 CA ALA A 7 9.453 -4.534 -6.001 0.013 +ATOM 14 CB ALA A 7 8.991 -3.992 -6.166 0.022 +ATOM 15 CA ALA A 8 12.850 -3.930 -4.424 0.002 +ATOM 16 CB ALA A 8 13.179 -3.881 -3.755 0.036 +ATOM 17 CA ALA A 9 13.704 -7.625 -4.823 0.025 +ATOM 18 CB ALA A 9 13.192 -8.156 -4.974 0.048 +ATOM 19 CA ALA A 10 15.420 -6.663 -8.106 0.012 +ATOM 20 CB ALA A 10 14.989 -6.078 -8.284 0.038 +TER +ATOM 21 CA ALA B 1 18.973 -1.206 -1.817 0.001 +ATOM 22 CB ALA B 1 19.566 -0.803 -1.953 0.005 +ATOM 23 CA ALA B 2 15.581 0.360 -1.906 0.010 +ATOM 24 CB ALA B 2 15.319 -0.087 -1.396 0.056 +ATOM 25 CA ALA B 3 14.696 4.056 -2.217 0.006 +ATOM 26 CB ALA B 3 14.851 4.522 -2.822 0.047 +ATOM 27 CA ALA B 4 10.951 3.224 -2.399 0.007 +ATOM 28 CB ALA B 4 10.925 2.673 -2.880 0.029 +ATOM 29 CA ALA B 5 10.819 2.778 1.389 0.004 +ATOM 30 CB ALA B 5 10.493 3.317 1.707 0.056 +ATOM 31 CA ALA B 6 11.452 -0.886 1.809 0.066 +ATOM 32 CB ALA B 6 11.468 -1.228 1.086 0.323 +ATOM 33 CA ALA B 7 14.574 -0.198 3.744 0.112 +ATOM 34 CB ALA B 7 15.270 0.022 3.600 0.075 +ATOM 35 CA ALA B 8 12.969 -0.438 7.122 0.051 +ATOM 36 CB ALA B 8 12.230 -0.173 7.202 0.006 +ATOM 37 CA ALA B 9 14.946 -3.621 7.968 0.052 +ATOM 38 CB ALA B 9 15.425 -3.762 7.417 0.065 +ATOM 39 CA ALA B 10 18.126 -2.541 9.717 0.000 +ATOM 40 CB ALA B 10 18.856 -2.347 9.828 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6504.02 ENERGY -1.84941E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.431 0.001 0.457 0.033 +ATOM 3 CA ALA A 2 4.207 -3.741 0.000 0.023 +ATOM 4 CB ALA A 2 3.706 -4.334 -0.118 0.059 +ATOM 5 CA ALA A 3 5.098 -3.486 -3.699 0.001 +ATOM 6 CB ALA A 3 4.780 -3.036 -4.185 0.032 +ATOM 7 CA ALA A 4 8.516 -2.046 -2.880 0.006 +ATOM 8 CB ALA A 4 8.908 -1.747 -2.304 0.017 +ATOM 9 CA ALA A 5 9.932 -5.507 -2.458 0.005 +ATOM 10 CB ALA A 5 9.667 -5.967 -1.973 0.106 +ATOM 11 CA ALA A 6 9.336 -6.304 -6.134 0.012 +ATOM 12 CB ALA A 6 8.694 -6.020 -6.231 0.042 +ATOM 13 CA ALA A 7 10.841 -2.906 -7.036 0.012 +ATOM 14 CB ALA A 7 10.910 -2.278 -6.615 0.024 +ATOM 15 CA ALA A 8 13.629 -3.451 -4.476 0.002 +ATOM 16 CB ALA A 8 13.289 -3.550 -3.795 0.020 +ATOM 17 CA ALA A 9 14.292 -6.830 -6.156 0.014 +ATOM 18 CB ALA A 9 13.743 -7.265 -6.354 0.001 +ATOM 19 CA ALA A 10 15.489 -5.255 -9.349 0.007 +ATOM 20 CB ALA A 10 15.947 -5.068 -9.866 0.042 +TER +ATOM 21 CA ALA B 1 19.675 -1.774 -2.735 0.016 +ATOM 22 CB ALA B 1 20.245 -1.459 -2.309 0.007 +ATOM 23 CA ALA B 2 16.456 -0.265 -1.598 0.036 +ATOM 24 CB ALA B 2 16.217 -0.679 -1.043 0.005 +ATOM 25 CA ALA B 3 15.238 3.292 -1.966 0.019 +ATOM 26 CB ALA B 3 15.455 3.869 -2.422 0.015 +ATOM 27 CA ALA B 4 11.947 2.942 -0.281 0.028 +ATOM 28 CB ALA B 4 11.364 2.531 -0.580 0.090 +ATOM 29 CA ALA B 5 12.841 2.603 3.401 0.007 +ATOM 30 CB ALA B 5 12.317 2.940 3.902 0.034 +ATOM 31 CA ALA B 6 11.877 -1.091 3.102 0.049 +ATOM 32 CB ALA B 6 11.684 -1.076 2.456 0.116 +ATOM 33 CA ALA B 7 15.342 -2.158 4.020 0.075 +ATOM 34 CB ALA B 7 15.710 -1.766 3.643 0.008 +ATOM 35 CA ALA B 8 14.029 -2.783 7.592 0.034 +ATOM 36 CB ALA B 8 13.590 -3.008 8.162 0.015 +ATOM 37 CA ALA B 9 15.698 -6.194 7.551 0.041 +ATOM 38 CB ALA B 9 15.742 -6.860 7.257 0.140 +ATOM 39 CA ALA B 10 19.074 -4.577 8.341 0.000 +ATOM 40 CB ALA B 10 19.540 -4.052 7.934 0.116 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6514.02 ENERGY -1.99766E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 3.815 0.467 0.577 0.047 +ATOM 3 CA ALA A 2 3.826 -3.802 0.000 0.022 +ATOM 4 CB ALA A 2 3.517 -4.321 0.449 0.071 +ATOM 5 CA ALA A 3 4.997 -3.622 -3.645 0.031 +ATOM 6 CB ALA A 3 4.752 -3.011 -3.997 0.032 +ATOM 7 CA ALA A 4 8.499 -2.456 -2.659 0.013 +ATOM 8 CB ALA A 4 8.609 -2.390 -1.916 0.018 +ATOM 9 CA ALA A 5 9.445 -6.100 -2.269 0.027 +ATOM 10 CB ALA A 5 9.255 -6.724 -1.950 0.035 +ATOM 11 CA ALA A 6 9.103 -6.496 -6.043 0.014 +ATOM 12 CB ALA A 6 8.535 -6.289 -6.520 0.005 +ATOM 13 CA ALA A 7 10.953 -3.218 -6.491 0.016 +ATOM 14 CB ALA A 7 10.712 -2.555 -6.276 0.065 +ATOM 15 CA ALA A 8 13.507 -4.536 -3.972 0.004 +ATOM 16 CB ALA A 8 13.420 -4.361 -3.239 0.004 +ATOM 17 CA ALA A 9 13.271 -7.862 -5.887 0.036 +ATOM 18 CB ALA A 9 12.624 -8.206 -5.991 0.002 +ATOM 19 CA ALA A 10 14.776 -6.266 -9.034 0.054 +ATOM 20 CB ALA A 10 14.629 -5.593 -9.279 0.168 +TER +ATOM 21 CA ALA B 1 19.206 -2.347 -3.451 0.023 +ATOM 22 CB ALA B 1 19.513 -1.670 -3.308 0.093 +ATOM 23 CA ALA B 2 16.093 -0.837 -1.782 0.036 +ATOM 24 CB ALA B 2 15.949 -0.926 -1.094 0.049 +ATOM 25 CA ALA B 3 15.609 2.826 -2.327 0.018 +ATOM 26 CB ALA B 3 15.664 3.156 -2.981 0.004 +ATOM 27 CA ALA B 4 12.321 2.651 -0.506 0.011 +ATOM 28 CB ALA B 4 12.187 1.978 -0.803 0.114 +ATOM 29 CA ALA B 5 12.211 3.020 3.237 0.031 +ATOM 30 CB ALA B 5 11.757 3.491 3.579 0.015 +ATOM 31 CA ALA B 6 10.690 -0.370 3.551 0.008 +ATOM 32 CB ALA B 6 10.205 -0.552 3.059 0.034 +ATOM 33 CA ALA B 7 13.989 -2.008 4.353 0.009 +ATOM 34 CB ALA B 7 14.642 -1.890 3.899 0.033 +ATOM 35 CA ALA B 8 14.355 -0.818 7.892 0.009 +ATOM 36 CB ALA B 8 13.842 -0.846 8.369 0.031 +ATOM 37 CA ALA B 9 16.423 -3.846 8.848 0.032 +ATOM 38 CB ALA B 9 16.242 -4.478 9.173 0.027 +ATOM 39 CA ALA B 10 19.133 -5.257 6.592 0.000 +ATOM 40 CB ALA B 10 19.256 -5.721 7.224 0.268 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6524.02 ENERGY -2.80980E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.467 -0.105 0.417 0.124 +ATOM 3 CA ALA A 2 3.931 -3.793 0.000 0.035 +ATOM 4 CB ALA A 2 3.311 -4.185 0.225 0.104 +ATOM 5 CA ALA A 3 4.669 -3.839 -3.752 0.057 +ATOM 6 CB ALA A 3 4.796 -3.459 -4.348 0.056 +ATOM 7 CA ALA A 4 8.225 -2.822 -3.081 0.022 +ATOM 8 CB ALA A 4 8.418 -2.360 -2.531 0.038 +ATOM 9 CA ALA A 5 8.550 -5.738 -0.645 0.022 +ATOM 10 CB ALA A 5 7.901 -5.610 -0.334 0.116 +ATOM 11 CA ALA A 6 7.804 -7.984 -3.495 0.005 +ATOM 12 CB ALA A 6 7.201 -7.970 -3.902 0.115 +ATOM 13 CA ALA A 7 10.529 -6.440 -5.636 0.007 +ATOM 14 CB ALA A 7 10.573 -5.695 -5.884 0.009 +ATOM 15 CA ALA A 8 13.089 -6.887 -2.857 0.008 +ATOM 16 CB ALA A 8 13.290 -7.086 -2.170 0.005 +ATOM 17 CA ALA A 9 12.394 -10.625 -2.724 0.017 +ATOM 18 CB ALA A 9 11.845 -10.989 -2.956 0.015 +ATOM 19 CA ALA A 10 15.107 -11.089 -5.332 0.019 +ATOM 20 CB ALA A 10 15.234 -10.994 -6.041 0.079 +TER +ATOM 21 CA ALA B 1 19.871 -4.098 -4.805 0.037 +ATOM 22 CB ALA B 1 19.744 -3.847 -5.471 0.012 +ATOM 23 CA ALA B 2 17.009 -2.237 -3.257 0.011 +ATOM 24 CB ALA B 2 16.747 -1.800 -2.686 0.014 +ATOM 25 CA ALA B 3 14.916 0.428 -5.110 0.022 +ATOM 26 CB ALA B 3 14.799 0.342 -5.832 0.041 +ATOM 27 CA ALA B 4 11.753 1.448 -3.193 0.015 +ATOM 28 CB ALA B 4 11.716 0.704 -3.025 0.105 +ATOM 29 CA ALA B 5 10.605 4.070 -0.694 0.010 +ATOM 30 CB ALA B 5 10.233 4.715 -0.869 0.027 +ATOM 31 CA ALA B 6 9.468 1.327 1.689 0.007 +ATOM 32 CB ALA B 6 9.041 0.786 1.376 0.032 +ATOM 33 CA ALA B 7 13.013 0.127 2.169 0.017 +ATOM 34 CB ALA B 7 13.412 -0.157 1.527 0.004 +ATOM 35 CA ALA B 8 13.717 2.897 4.678 0.039 +ATOM 36 CB ALA B 8 13.203 3.316 5.083 0.033 +ATOM 37 CA ALA B 9 15.360 0.432 6.987 0.028 +ATOM 38 CB ALA B 9 14.914 -0.163 7.050 0.096 +ATOM 39 CA ALA B 10 18.721 1.011 5.404 0.000 +ATOM 40 CB ALA B 10 18.788 1.718 5.886 0.157 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6534.02 ENERGY -2.05153E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.333 0.302 0.448 0.025 +ATOM 3 CA ALA A 2 3.872 -3.779 0.000 0.016 +ATOM 4 CB ALA A 2 3.276 -4.144 -0.202 0.038 +ATOM 5 CA ALA A 3 4.760 -3.847 -3.677 0.005 +ATOM 6 CB ALA A 3 4.334 -3.829 -4.289 0.161 +ATOM 7 CA ALA A 4 8.316 -2.726 -2.904 0.023 +ATOM 8 CB ALA A 4 8.578 -2.123 -3.094 0.125 +ATOM 9 CA ALA A 5 8.389 -4.499 0.469 0.040 +ATOM 10 CB ALA A 5 8.028 -4.048 0.872 0.024 +ATOM 11 CA ALA A 6 7.142 -7.631 -1.258 0.004 +ATOM 12 CB ALA A 6 6.632 -7.557 -1.853 0.020 +ATOM 13 CA ALA A 7 10.300 -7.460 -3.434 0.016 +ATOM 14 CB ALA A 7 10.435 -7.021 -4.020 0.015 +ATOM 15 CA ALA A 8 12.508 -6.976 -0.414 0.005 +ATOM 16 CB ALA A 8 12.313 -6.420 0.073 0.120 +ATOM 17 CA ALA A 9 11.961 -10.539 0.856 0.004 +ATOM 18 CB ALA A 9 11.388 -10.944 0.602 0.019 +ATOM 19 CA ALA A 10 15.191 -11.755 -0.789 0.003 +ATOM 20 CB ALA A 10 15.638 -11.452 -1.275 0.034 +TER +ATOM 21 CA ALA B 1 19.805 -5.551 -4.193 0.008 +ATOM 22 CB ALA B 1 19.750 -5.676 -4.906 0.006 +ATOM 23 CA ALA B 2 16.496 -3.892 -4.190 0.015 +ATOM 24 CB ALA B 2 15.888 -3.769 -3.787 0.050 +ATOM 25 CA ALA B 3 15.531 -0.428 -5.426 0.031 +ATOM 26 CB ALA B 3 15.892 -0.175 -5.984 0.093 +ATOM 27 CA ALA B 4 11.905 0.747 -5.294 0.018 +ATOM 28 CB ALA B 4 11.819 0.074 -4.978 0.086 +ATOM 29 CA ALA B 5 9.906 3.679 -3.972 0.020 +ATOM 30 CB ALA B 5 9.586 4.014 -4.582 0.075 +ATOM 31 CA ALA B 6 8.599 1.515 -1.115 0.001 +ATOM 32 CB ALA B 6 8.115 0.967 -0.901 0.011 +ATOM 33 CA ALA B 7 12.040 0.546 0.092 0.038 +ATOM 34 CB ALA B 7 12.350 -0.054 -0.175 0.023 +ATOM 35 CA ALA B 8 13.110 4.027 1.213 0.040 +ATOM 36 CB ALA B 8 12.520 4.573 1.202 0.039 +ATOM 37 CA ALA B 9 16.241 3.707 3.286 0.083 +ATOM 38 CB ALA B 9 15.950 3.074 3.305 0.058 +ATOM 39 CA ALA B 10 18.938 6.262 2.678 0.000 +ATOM 40 CB ALA B 10 19.290 6.140 3.318 0.088 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6544.02 ENERGY -2.80434E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.403 0.238 0.321 0.042 +ATOM 3 CA ALA A 2 3.946 -3.832 0.000 0.013 +ATOM 4 CB ALA A 2 3.520 -4.357 -0.310 0.123 +ATOM 5 CA ALA A 3 4.302 -3.948 -3.769 0.012 +ATOM 6 CB ALA A 3 3.794 -3.837 -4.273 0.121 +ATOM 7 CA ALA A 4 7.928 -2.983 -3.518 0.024 +ATOM 8 CB ALA A 4 8.546 -2.619 -3.423 0.012 +ATOM 9 CA ALA A 5 8.190 -4.995 -0.280 0.012 +ATOM 10 CB ALA A 5 7.899 -4.903 0.352 0.116 +ATOM 11 CA ALA A 6 8.343 -8.252 -2.241 0.006 +ATOM 12 CB ALA A 6 8.276 -8.810 -2.759 0.015 +ATOM 13 CA ALA A 7 10.979 -6.691 -4.450 0.006 +ATOM 14 CB ALA A 7 10.856 -6.032 -4.760 0.012 +ATOM 15 CA ALA A 8 13.090 -6.061 -1.346 0.026 +ATOM 16 CB ALA A 8 13.207 -5.395 -1.181 0.034 +ATOM 17 CA ALA A 9 12.923 -9.661 -0.343 0.043 +ATOM 18 CB ALA A 9 12.320 -10.078 -0.368 0.120 +ATOM 19 CA ALA A 10 14.738 -10.688 -3.492 0.082 +ATOM 20 CB ALA A 10 14.957 -10.392 -4.160 0.069 +TER +ATOM 21 CA ALA B 1 19.697 -4.439 -3.734 0.015 +ATOM 22 CB ALA B 1 20.043 -4.086 -4.345 0.061 +ATOM 23 CA ALA B 2 16.213 -3.015 -4.198 0.018 +ATOM 24 CB ALA B 2 15.545 -3.266 -4.092 0.057 +ATOM 25 CA ALA B 3 16.327 0.721 -3.700 0.010 +ATOM 26 CB ALA B 3 16.930 1.230 -3.710 0.041 +ATOM 27 CA ALA B 4 13.028 2.055 -5.033 0.027 +ATOM 28 CB ALA B 4 12.583 1.511 -4.776 0.087 +ATOM 29 CA ALA B 5 11.543 4.343 -2.387 0.035 +ATOM 30 CB ALA B 5 11.407 4.749 -3.055 0.046 +ATOM 31 CA ALA B 6 9.363 1.576 -0.873 0.006 +ATOM 32 CB ALA B 6 8.843 1.432 -1.360 0.001 +ATOM 33 CA ALA B 7 12.370 -0.071 0.895 0.031 +ATOM 34 CB ALA B 7 13.083 -0.397 0.886 0.063 +ATOM 35 CA ALA B 8 14.240 3.173 1.620 0.089 +ATOM 36 CB ALA B 8 13.720 3.638 1.944 0.057 +ATOM 37 CA ALA B 9 17.553 3.015 3.281 0.009 +ATOM 38 CB ALA B 9 17.625 2.430 2.874 0.118 +ATOM 39 CA ALA B 10 19.667 6.110 3.726 0.000 +ATOM 40 CB ALA B 10 20.005 6.408 4.342 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6554.02 ENERGY -2.45437E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.522 -0.055 0.187 0.026 +ATOM 3 CA ALA A 2 3.898 -3.779 0.000 0.011 +ATOM 4 CB ALA A 2 3.359 -4.133 -0.057 0.102 +ATOM 5 CA ALA A 3 4.951 -3.971 -3.640 0.015 +ATOM 6 CB ALA A 3 4.799 -4.086 -4.322 0.040 +ATOM 7 CA ALA A 4 8.345 -2.423 -2.756 0.017 +ATOM 8 CB ALA A 4 8.692 -2.088 -2.226 0.042 +ATOM 9 CA ALA A 5 9.036 -5.586 -0.777 0.012 +ATOM 10 CB ALA A 5 8.661 -6.043 -0.361 0.054 +ATOM 11 CA ALA A 6 9.289 -7.314 -4.133 0.004 +ATOM 12 CB ALA A 6 8.837 -7.326 -4.652 0.034 +ATOM 13 CA ALA A 7 11.568 -4.617 -5.426 0.058 +ATOM 14 CB ALA A 7 11.555 -4.188 -6.059 0.050 +ATOM 15 CA ALA A 8 13.358 -4.802 -2.117 0.007 +ATOM 16 CB ALA A 8 12.804 -4.675 -1.598 0.034 +ATOM 17 CA ALA A 9 13.560 -8.591 -2.361 0.028 +ATOM 18 CB ALA A 9 12.936 -8.899 -2.113 0.025 +ATOM 19 CA ALA A 10 14.549 -8.200 -6.042 0.013 +ATOM 20 CB ALA A 10 14.107 -7.765 -6.451 0.092 +TER +ATOM 21 CA ALA B 1 19.518 -3.507 -2.215 0.032 +ATOM 22 CB ALA B 1 20.106 -3.120 -2.108 0.046 +ATOM 23 CA ALA B 2 16.797 -1.009 -2.866 0.034 +ATOM 24 CB ALA B 2 16.202 -1.484 -2.719 0.017 +ATOM 25 CA ALA B 3 17.287 2.343 -1.202 0.046 +ATOM 26 CB ALA B 3 17.930 2.669 -1.124 0.029 +ATOM 27 CA ALA B 4 13.782 3.517 -2.231 0.017 +ATOM 28 CB ALA B 4 13.436 2.817 -2.314 0.076 +ATOM 29 CA ALA B 5 12.793 4.577 1.294 0.005 +ATOM 30 CB ALA B 5 12.400 5.210 1.436 0.091 +ATOM 31 CA ALA B 6 10.444 1.661 1.673 0.063 +ATOM 32 CB ALA B 6 9.912 1.795 1.160 0.014 +ATOM 33 CA ALA B 7 13.325 -0.835 1.490 0.040 +ATOM 34 CB ALA B 7 13.547 -0.935 0.813 0.098 +ATOM 35 CA ALA B 8 15.440 1.583 3.585 0.031 +ATOM 36 CB ALA B 8 14.931 1.863 4.024 0.088 +ATOM 37 CA ALA B 9 19.210 2.017 4.141 0.044 +ATOM 38 CB ALA B 9 19.408 1.625 3.574 0.079 +ATOM 39 CA ALA B 10 18.843 4.267 7.188 0.000 +ATOM 40 CB ALA B 10 19.300 4.174 7.821 0.038 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6564.02 ENERGY -1.87241E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.154 0.496 0.297 0.009 +ATOM 3 CA ALA A 2 3.965 -3.755 0.000 0.011 +ATOM 4 CB ALA A 2 3.493 -4.368 -0.116 0.074 +ATOM 5 CA ALA A 3 6.047 -3.781 -3.224 0.002 +ATOM 6 CB ALA A 3 6.488 -3.608 -3.761 0.147 +ATOM 7 CA ALA A 4 8.763 -1.764 -1.473 0.044 +ATOM 8 CB ALA A 4 8.557 -1.230 -0.990 0.000 +ATOM 9 CA ALA A 5 9.621 -4.897 0.489 0.008 +ATOM 10 CB ALA A 5 9.087 -5.195 0.921 0.102 +ATOM 11 CA ALA A 6 9.566 -6.975 -2.653 0.014 +ATOM 12 CB ALA A 6 9.231 -7.380 -3.150 0.014 +ATOM 13 CA ALA A 7 11.312 -4.325 -4.667 0.009 +ATOM 14 CB ALA A 7 11.364 -3.623 -4.869 0.037 +ATOM 15 CA ALA A 8 14.212 -4.307 -2.295 0.001 +ATOM 16 CB ALA A 8 14.528 -3.955 -1.731 0.011 +ATOM 17 CA ALA A 9 14.266 -8.105 -2.423 0.013 +ATOM 18 CB ALA A 9 13.727 -8.487 -2.808 0.013 +ATOM 19 CA ALA A 10 16.068 -8.241 -5.750 0.008 +ATOM 20 CB ALA A 10 15.808 -8.493 -6.374 0.036 +TER +ATOM 21 CA ALA B 1 19.678 -3.299 -1.226 0.016 +ATOM 22 CB ALA B 1 20.280 -3.576 -0.945 0.080 +ATOM 23 CA ALA B 2 18.701 0.236 -2.147 0.009 +ATOM 24 CB ALA B 2 18.011 -0.132 -2.255 0.030 +ATOM 25 CA ALA B 3 19.040 3.527 -0.321 0.038 +ATOM 26 CB ALA B 3 19.584 3.864 -0.552 0.004 +ATOM 27 CA ALA B 4 15.374 4.480 -0.297 0.005 +ATOM 28 CB ALA B 4 15.203 3.992 -0.893 0.064 +ATOM 29 CA ALA B 5 13.044 5.504 2.476 0.007 +ATOM 30 CB ALA B 5 12.400 5.785 2.347 0.023 +ATOM 31 CA ALA B 6 11.298 2.203 2.476 0.009 +ATOM 32 CB ALA B 6 10.865 1.908 1.975 0.021 +ATOM 33 CA ALA B 7 14.504 0.268 1.988 0.038 +ATOM 34 CB ALA B 7 14.282 0.469 1.205 0.007 +ATOM 35 CA ALA B 8 17.408 0.658 4.334 0.012 +ATOM 36 CB ALA B 8 17.938 0.106 4.408 0.059 +ATOM 37 CA ALA B 9 18.485 4.232 4.720 0.044 +ATOM 38 CB ALA B 9 17.979 4.859 4.811 0.301 +ATOM 39 CA ALA B 10 19.581 3.319 8.233 0.000 +ATOM 40 CB ALA B 10 19.728 2.609 8.087 0.090 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6574.02 ENERGY -2.17376E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.430 0.315 0.150 0.107 +ATOM 3 CA ALA A 2 4.129 -3.782 0.000 0.004 +ATOM 4 CB ALA A 2 3.579 -4.210 -0.102 0.020 +ATOM 5 CA ALA A 3 5.938 -3.826 -3.402 0.016 +ATOM 6 CB ALA A 3 5.635 -3.544 -4.031 0.018 +ATOM 7 CA ALA A 4 8.643 -1.420 -2.263 0.011 +ATOM 8 CB ALA A 4 8.469 -0.862 -1.835 0.053 +ATOM 9 CA ALA A 5 9.844 -4.088 0.148 0.006 +ATOM 10 CB ALA A 5 9.482 -4.270 0.735 0.049 +ATOM 11 CA ALA A 6 9.355 -6.736 -2.537 0.002 +ATOM 12 CB ALA A 6 8.597 -6.743 -2.813 0.016 +ATOM 13 CA ALA A 7 11.485 -4.617 -4.870 0.001 +ATOM 14 CB ALA A 7 11.253 -3.974 -5.134 0.036 +ATOM 15 CA ALA A 8 14.326 -4.373 -2.341 0.004 +ATOM 16 CB ALA A 8 14.349 -3.966 -1.706 0.101 +ATOM 17 CA ALA A 9 14.309 -8.144 -2.341 0.009 +ATOM 18 CB ALA A 9 13.655 -8.409 -2.367 0.002 +ATOM 19 CA ALA A 10 15.633 -8.194 -5.923 0.015 +ATOM 20 CB ALA A 10 15.268 -8.101 -6.584 0.035 +TER +ATOM 21 CA ALA B 1 19.392 -2.751 -2.063 0.031 +ATOM 22 CB ALA B 1 19.928 -3.062 -1.660 0.005 +ATOM 23 CA ALA B 2 18.932 0.996 -2.589 0.008 +ATOM 24 CB ALA B 2 18.356 1.410 -2.874 0.040 +ATOM 25 CA ALA B 3 19.107 3.864 -0.100 0.012 +ATOM 26 CB ALA B 3 19.723 4.146 0.186 0.093 +ATOM 27 CA ALA B 4 15.625 5.095 -0.832 0.014 +ATOM 28 CB ALA B 4 15.140 4.583 -1.173 0.047 +ATOM 29 CA ALA B 5 14.267 5.289 2.732 0.024 +ATOM 30 CB ALA B 5 13.985 5.861 3.068 0.155 +ATOM 31 CA ALA B 6 11.647 2.745 1.919 0.034 +ATOM 32 CB ALA B 6 11.121 2.594 1.462 0.046 +ATOM 33 CA ALA B 7 14.345 0.297 0.717 0.005 +ATOM 34 CB ALA B 7 14.781 0.507 0.140 0.092 +ATOM 35 CA ALA B 8 16.884 1.108 3.476 0.026 +ATOM 36 CB ALA B 8 17.541 1.134 3.175 0.141 +ATOM 37 CA ALA B 9 18.145 2.675 6.716 0.010 +ATOM 38 CB ALA B 9 18.822 2.642 7.112 0.138 +ATOM 39 CA ALA B 10 19.412 6.306 6.469 0.000 +ATOM 40 CB ALA B 10 19.941 6.712 6.277 0.254 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6584.02 ENERGY -2.04611E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.355 0.336 0.290 0.030 +ATOM 3 CA ALA A 2 3.669 -3.803 0.000 0.001 +ATOM 4 CB ALA A 2 3.335 -4.247 0.508 0.008 +ATOM 5 CA ALA A 3 3.984 -3.793 -3.768 0.010 +ATOM 6 CB ALA A 3 3.613 -3.388 -4.214 0.032 +ATOM 7 CA ALA A 4 7.339 -2.073 -3.328 0.015 +ATOM 8 CB ALA A 4 7.568 -1.398 -3.165 0.093 +ATOM 9 CA ALA A 5 8.137 -4.447 -0.495 0.011 +ATOM 10 CB ALA A 5 7.770 -4.174 0.072 0.031 +ATOM 11 CA ALA A 6 7.716 -7.355 -2.870 0.012 +ATOM 12 CB ALA A 6 7.261 -7.729 -3.321 0.006 +ATOM 13 CA ALA A 7 10.011 -5.396 -5.211 0.000 +ATOM 14 CB ALA A 7 9.479 -5.090 -5.615 0.005 +ATOM 15 CA ALA A 8 12.388 -4.564 -2.380 0.008 +ATOM 16 CB ALA A 8 12.409 -3.956 -1.954 0.004 +ATOM 17 CA ALA A 9 12.870 -8.205 -1.465 0.006 +ATOM 18 CB ALA A 9 12.515 -8.839 -1.231 0.077 +ATOM 19 CA ALA A 10 13.502 -9.041 -5.126 0.024 +ATOM 20 CB ALA A 10 13.071 -8.848 -5.699 0.037 +TER +ATOM 21 CA ALA B 1 18.225 -2.361 -2.361 0.007 +ATOM 22 CB ALA B 1 18.719 -2.221 -1.775 0.018 +ATOM 23 CA ALA B 2 17.207 1.008 -3.935 0.017 +ATOM 24 CB ALA B 2 16.746 1.504 -4.191 0.081 +ATOM 25 CA ALA B 3 18.028 4.001 -1.737 0.009 +ATOM 26 CB ALA B 3 18.598 4.304 -2.127 0.039 +ATOM 27 CA ALA B 4 14.396 5.102 -2.176 0.007 +ATOM 28 CB ALA B 4 13.839 4.708 -2.516 0.018 +ATOM 29 CA ALA B 5 13.525 6.003 1.320 0.038 +ATOM 30 CB ALA B 5 13.079 6.513 1.511 0.209 +ATOM 31 CA ALA B 6 11.383 2.864 1.634 0.018 +ATOM 32 CB ALA B 6 10.672 2.938 1.450 0.001 +ATOM 33 CA ALA B 7 13.821 0.525 -0.159 0.054 +ATOM 34 CB ALA B 7 14.024 0.240 -0.853 0.168 +ATOM 35 CA ALA B 8 16.082 0.680 2.873 0.015 +ATOM 36 CB ALA B 8 16.710 0.957 2.563 0.131 +ATOM 37 CA ALA B 9 15.461 3.608 5.101 0.161 +ATOM 38 CB ALA B 9 14.878 3.432 5.422 0.114 +ATOM 39 CA ALA B 10 18.605 5.557 6.234 0.000 +ATOM 40 CB ALA B 10 18.745 5.362 6.936 0.226 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6593.45 ENERGY -8.82387E+00 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.233 0.267 0.498 0.026 +ATOM 3 CA ALA A 2 3.733 -3.805 0.000 0.007 +ATOM 4 CB ALA A 2 3.321 -4.369 0.260 0.002 +ATOM 5 CA ALA A 3 4.001 -3.857 -3.809 0.007 +ATOM 6 CB ALA A 3 3.539 -3.552 -4.285 0.005 +ATOM 7 CA ALA A 4 7.364 -2.162 -3.520 0.036 +ATOM 8 CB ALA A 4 7.657 -1.512 -3.377 0.070 +ATOM 9 CA ALA A 5 8.298 -4.268 -0.507 0.018 +ATOM 10 CB ALA A 5 7.869 -4.338 0.007 0.008 +ATOM 11 CA ALA A 6 7.709 -7.361 -2.585 0.013 +ATOM 12 CB ALA A 6 7.144 -7.812 -2.810 0.003 +ATOM 13 CA ALA A 7 9.463 -5.820 -5.613 0.006 +ATOM 14 CB ALA A 7 9.051 -5.439 -6.113 0.055 +ATOM 15 CA ALA A 8 12.402 -4.717 -3.477 0.006 +ATOM 16 CB ALA A 8 12.198 -4.025 -3.217 0.012 +ATOM 17 CA ALA A 9 12.436 -8.042 -1.639 0.006 +ATOM 18 CB ALA A 9 11.720 -8.201 -1.636 0.015 +ATOM 19 CA ALA A 10 14.206 -9.767 -4.549 0.022 +ATOM 20 CB ALA A 10 13.848 -9.834 -5.244 0.006 +TER +ATOM 21 CA ALA B 1 18.853 -2.518 -2.551 0.011 +ATOM 22 CB ALA B 1 19.633 -2.502 -2.415 0.046 +ATOM 23 CA ALA B 2 17.874 0.683 -4.305 0.062 +ATOM 24 CB ALA B 2 17.175 0.555 -4.662 0.111 +ATOM 25 CA ALA B 3 17.243 4.496 -4.484 0.033 +ATOM 26 CB ALA B 3 17.964 4.437 -4.410 0.045 +ATOM 27 CA ALA B 4 13.857 5.614 -3.451 0.016 +ATOM 28 CB ALA B 4 13.675 5.011 -3.819 0.057 +ATOM 29 CA ALA B 5 12.609 6.315 0.053 0.006 +ATOM 30 CB ALA B 5 12.208 6.924 -0.084 0.012 +ATOM 31 CA ALA B 6 11.006 3.050 0.926 0.008 +ATOM 32 CB ALA B 6 10.457 2.626 0.638 0.013 +ATOM 33 CA ALA B 7 14.089 1.398 -0.515 0.014 +ATOM 34 CB ALA B 7 14.203 1.344 -1.206 0.014 +ATOM 35 CA ALA B 8 16.328 2.408 2.318 0.024 +ATOM 36 CB ALA B 8 16.805 2.289 1.748 0.012 +ATOM 37 CA ALA B 9 15.829 3.640 5.955 0.025 +ATOM 38 CB ALA B 9 15.308 3.225 6.324 0.060 +ATOM 39 CA ALA B 10 18.553 2.336 8.381 0.000 +ATOM 40 CB ALA B 10 19.035 1.890 8.750 0.180 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6603.45 ENERGY -2.67450E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.552 -0.042 0.116 0.002 +ATOM 3 CA ALA A 2 3.895 -3.799 0.000 0.009 +ATOM 4 CB ALA A 2 3.491 -4.384 0.269 0.009 +ATOM 5 CA ALA A 3 4.194 -3.924 -3.803 0.012 +ATOM 6 CB ALA A 3 3.701 -3.645 -4.321 0.014 +ATOM 7 CA ALA A 4 7.299 -1.719 -3.691 0.003 +ATOM 8 CB ALA A 4 7.291 -1.066 -3.417 0.041 +ATOM 9 CA ALA A 5 8.764 -3.878 -0.930 0.012 +ATOM 10 CB ALA A 5 8.675 -3.944 -0.165 0.051 +ATOM 11 CA ALA A 6 7.691 -6.927 -2.936 0.026 +ATOM 12 CB ALA A 6 6.998 -7.159 -2.983 0.028 +ATOM 13 CA ALA A 7 9.403 -5.445 -5.992 0.003 +ATOM 14 CB ALA A 7 9.280 -4.891 -6.489 0.016 +ATOM 15 CA ALA A 8 12.539 -4.981 -3.916 0.002 +ATOM 16 CB ALA A 8 12.553 -4.300 -3.690 0.018 +ATOM 17 CA ALA A 9 12.255 -8.537 -2.515 0.006 +ATOM 18 CB ALA A 9 11.535 -8.819 -2.507 0.017 +ATOM 19 CA ALA A 10 14.534 -10.028 -5.220 0.027 +ATOM 20 CB ALA A 10 14.413 -9.999 -5.923 0.003 +TER +ATOM 21 CA ALA B 1 19.144 -2.179 -3.679 0.013 +ATOM 22 CB ALA B 1 19.860 -1.945 -3.748 0.025 +ATOM 23 CA ALA B 2 16.614 0.394 -4.818 0.016 +ATOM 24 CB ALA B 2 15.911 0.193 -4.568 0.178 +ATOM 25 CA ALA B 3 17.480 3.994 -4.078 0.016 +ATOM 26 CB ALA B 3 17.632 4.305 -4.702 0.182 +ATOM 27 CA ALA B 4 13.812 4.675 -3.365 0.016 +ATOM 28 CB ALA B 4 13.414 4.076 -3.426 0.144 +ATOM 29 CA ALA B 5 13.613 6.285 0.033 0.027 +ATOM 30 CB ALA B 5 14.077 6.850 -0.061 0.017 +ATOM 31 CA ALA B 6 11.427 3.251 0.963 0.027 +ATOM 32 CB ALA B 6 11.070 3.002 0.336 0.027 +ATOM 33 CA ALA B 7 14.663 1.289 0.901 0.051 +ATOM 34 CB ALA B 7 14.570 1.171 0.190 0.045 +ATOM 35 CA ALA B 8 16.248 3.647 3.489 0.051 +ATOM 36 CB ALA B 8 16.285 4.265 3.075 0.056 +ATOM 37 CA ALA B 9 14.885 1.026 5.900 0.075 +ATOM 38 CB ALA B 9 14.937 0.333 5.751 0.068 +ATOM 39 CA ALA B 10 18.195 0.305 7.647 0.000 +ATOM 40 CB ALA B 10 18.928 0.128 7.706 0.144 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6613.45 ENERGY -2.84806E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 4.255 0.281 0.550 0.010 +ATOM 3 CA ALA A 2 3.823 -3.794 0.000 0.028 +ATOM 4 CB ALA A 2 3.305 -4.252 0.335 0.059 +ATOM 5 CA ALA A 3 3.852 -3.971 -3.790 0.005 +ATOM 6 CB ALA A 3 3.350 -3.496 -3.873 0.007 +ATOM 7 CA ALA A 4 7.227 -2.243 -3.843 0.019 +ATOM 8 CB ALA A 4 7.258 -1.540 -3.599 0.017 +ATOM 9 CA ALA A 5 8.357 -4.274 -0.835 0.009 +ATOM 10 CB ALA A 5 8.080 -4.322 -0.135 0.040 +ATOM 11 CA ALA A 6 7.534 -7.334 -2.885 0.005 +ATOM 12 CB ALA A 6 7.074 -7.528 -3.444 0.035 +ATOM 13 CA ALA A 7 9.533 -5.938 -5.796 0.030 +ATOM 14 CB ALA A 7 9.281 -5.556 -6.392 0.056 +ATOM 15 CA ALA A 8 12.417 -5.175 -3.380 0.117 +ATOM 16 CB ALA A 8 12.353 -4.862 -2.688 0.107 +ATOM 17 CA ALA A 9 12.737 -8.885 -2.617 0.042 +ATOM 18 CB ALA A 9 12.035 -9.135 -2.759 0.032 +ATOM 19 CA ALA A 10 14.293 -9.448 -6.052 0.007 +ATOM 20 CB ALA A 10 14.284 -9.357 -6.839 0.038 +TER +ATOM 21 CA ALA B 1 19.224 -2.684 -5.067 0.021 +ATOM 22 CB ALA B 1 19.133 -2.742 -5.805 0.079 +ATOM 23 CA ALA B 2 16.094 -1.344 -3.318 0.017 +ATOM 24 CB ALA B 2 16.391 -1.252 -2.634 0.050 +ATOM 25 CA ALA B 3 16.067 2.433 -4.098 0.012 +ATOM 26 CB ALA B 3 16.388 2.863 -4.610 0.046 +ATOM 27 CA ALA B 4 13.639 5.251 -3.170 0.002 +ATOM 28 CB ALA B 4 13.216 4.787 -3.583 0.081 +ATOM 29 CA ALA B 5 13.323 6.012 0.523 0.025 +ATOM 30 CB ALA B 5 12.997 6.534 0.890 0.001 +ATOM 31 CA ALA B 6 11.777 2.638 1.208 0.020 +ATOM 32 CB ALA B 6 12.016 2.320 0.589 0.072 +ATOM 33 CA ALA B 7 15.269 1.204 1.668 0.015 +ATOM 34 CB ALA B 7 15.544 1.549 1.089 0.067 +ATOM 35 CA ALA B 8 14.928 2.831 5.070 0.028 +ATOM 36 CB ALA B 8 14.628 3.517 4.784 0.020 +ATOM 37 CA ALA B 9 14.822 -0.652 6.573 0.010 +ATOM 38 CB ALA B 9 14.250 -1.144 6.643 0.053 +ATOM 39 CA ALA B 10 18.041 -1.620 4.786 0.000 +ATOM 40 CB ALA B 10 17.647 -2.232 4.659 0.013 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6620.02 ENERGY -2.66881E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.404 0.087 0.390 0.022 +ATOM 3 CA ALA A 2 4.113 -3.780 0.000 0.009 +ATOM 4 CB ALA A 2 3.630 -4.212 0.385 0.041 +ATOM 5 CA ALA A 3 4.536 -3.933 -3.764 0.027 +ATOM 6 CB ALA A 3 4.232 -3.920 -4.433 0.078 +ATOM 7 CA ALA A 4 7.853 -2.063 -3.546 0.029 +ATOM 8 CB ALA A 4 7.883 -1.343 -3.536 0.029 +ATOM 9 CA ALA A 5 8.655 -3.735 -0.213 0.014 +ATOM 10 CB ALA A 5 8.204 -3.851 0.350 0.038 +ATOM 11 CA ALA A 6 8.129 -7.116 -1.882 0.046 +ATOM 12 CB ALA A 6 7.506 -7.539 -1.975 0.025 +ATOM 13 CA ALA A 7 9.913 -6.000 -5.059 0.003 +ATOM 14 CB ALA A 7 9.590 -5.360 -5.285 0.015 +ATOM 15 CA ALA A 8 12.827 -4.545 -3.052 0.016 +ATOM 16 CB ALA A 8 12.705 -4.074 -2.459 0.026 +ATOM 17 CA ALA A 9 13.964 -7.931 -1.778 0.053 +ATOM 18 CB ALA A 9 13.585 -8.186 -1.172 0.166 +ATOM 19 CA ALA A 10 14.762 -9.016 -5.341 0.036 +ATOM 20 CB ALA A 10 14.300 -8.721 -5.769 0.011 +TER +ATOM 21 CA ALA B 1 20.185 -2.800 -4.209 0.004 +ATOM 22 CB ALA B 1 20.393 -2.170 -4.573 0.054 +ATOM 23 CA ALA B 2 16.851 -0.992 -4.067 0.036 +ATOM 24 CB ALA B 2 16.748 -1.130 -3.279 0.013 +ATOM 25 CA ALA B 3 17.385 2.719 -3.587 0.037 +ATOM 26 CB ALA B 3 17.746 3.341 -3.489 0.047 +ATOM 27 CA ALA B 4 14.128 4.664 -3.176 0.011 +ATOM 28 CB ALA B 4 13.379 4.713 -3.299 0.029 +ATOM 29 CA ALA B 5 13.822 5.747 0.499 0.036 +ATOM 30 CB ALA B 5 13.736 6.478 0.514 0.046 +ATOM 31 CA ALA B 6 12.668 2.325 1.546 0.021 +ATOM 32 CB ALA B 6 12.147 1.926 1.263 0.130 +ATOM 33 CA ALA B 7 16.223 1.180 1.591 0.021 +ATOM 34 CB ALA B 7 16.893 1.240 1.248 0.008 +ATOM 35 CA ALA B 8 16.568 2.934 4.909 0.028 +ATOM 36 CB ALA B 8 16.569 3.156 5.600 0.032 +ATOM 37 CA ALA B 9 15.078 -0.276 6.162 0.000 +ATOM 38 CB ALA B 9 14.292 -0.503 6.193 0.037 +ATOM 39 CA ALA B 10 18.599 -1.699 6.170 0.000 +ATOM 40 CB ALA B 10 19.208 -1.801 5.743 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6630.02 ENERGY -3.78518E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.176 0.220 0.594 0.073 +ATOM 3 CA ALA A 2 3.830 -3.786 0.000 0.004 +ATOM 4 CB ALA A 2 3.364 -4.323 0.167 0.026 +ATOM 5 CA ALA A 3 5.294 -3.803 -3.489 0.016 +ATOM 6 CB ALA A 3 4.820 -4.032 -3.971 0.056 +ATOM 7 CA ALA A 4 7.767 -1.091 -2.478 0.014 +ATOM 8 CB ALA A 4 7.623 -0.442 -2.169 0.012 +ATOM 9 CA ALA A 5 8.945 -3.529 0.214 0.012 +ATOM 10 CB ALA A 5 8.985 -3.986 0.795 0.039 +ATOM 11 CA ALA A 6 9.341 -6.132 -2.532 0.050 +ATOM 12 CB ALA A 6 8.792 -6.632 -2.759 0.023 +ATOM 13 CA ALA A 7 10.419 -3.411 -4.924 0.012 +ATOM 14 CB ALA A 7 10.033 -2.850 -5.082 0.106 +ATOM 15 CA ALA A 8 13.305 -2.428 -2.676 0.036 +ATOM 16 CB ALA A 8 13.262 -2.295 -1.942 0.055 +ATOM 17 CA ALA A 9 14.369 -6.013 -2.141 0.055 +ATOM 18 CB ALA A 9 14.487 -6.755 -1.964 0.012 +ATOM 19 CA ALA A 10 14.916 -6.414 -5.879 0.009 +ATOM 20 CB ALA A 10 14.446 -5.964 -6.150 0.027 +TER +ATOM 21 CA ALA B 1 20.514 -1.689 -3.246 0.009 +ATOM 22 CB ALA B 1 21.132 -1.299 -3.330 0.030 +ATOM 23 CA ALA B 2 17.990 1.067 -2.406 0.012 +ATOM 24 CB ALA B 2 17.234 0.942 -2.253 0.056 +ATOM 25 CA ALA B 3 18.401 3.899 0.029 0.044 +ATOM 26 CB ALA B 3 18.937 4.368 -0.068 0.256 +ATOM 27 CA ALA B 4 14.670 4.219 0.392 0.017 +ATOM 28 CB ALA B 4 13.935 3.923 0.307 0.031 +ATOM 29 CA ALA B 5 13.775 3.679 4.022 0.038 +ATOM 30 CB ALA B 5 13.165 3.874 4.225 0.061 +ATOM 31 CA ALA B 6 13.344 -0.025 3.268 0.056 +ATOM 32 CB ALA B 6 12.754 -0.251 2.960 0.160 +ATOM 33 CA ALA B 7 17.099 -0.451 2.730 0.054 +ATOM 34 CB ALA B 7 17.490 0.068 2.339 0.139 +ATOM 35 CA ALA B 8 17.902 0.404 6.277 0.032 +ATOM 36 CB ALA B 8 17.750 1.088 6.625 0.050 +ATOM 37 CA ALA B 9 15.907 -2.684 7.327 0.034 +ATOM 38 CB ALA B 9 15.418 -3.237 7.504 0.008 +ATOM 39 CA ALA B 10 18.627 -5.252 6.813 0.000 +ATOM 40 CB ALA B 10 19.100 -5.024 6.241 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6640.02 ENERGY -3.15618E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.150 0.510 0.406 0.007 +ATOM 3 CA ALA A 2 4.292 -3.776 0.000 0.024 +ATOM 4 CB ALA A 2 3.840 -4.340 0.233 0.025 +ATOM 5 CA ALA A 3 5.871 -3.751 -3.452 0.004 +ATOM 6 CB ALA A 3 5.416 -3.948 -3.986 0.092 +ATOM 7 CA ALA A 4 8.037 -0.747 -2.517 0.005 +ATOM 8 CB ALA A 4 7.819 -0.171 -2.117 0.046 +ATOM 9 CA ALA A 5 10.165 -3.052 -0.382 0.011 +ATOM 10 CB ALA A 5 10.229 -3.561 0.164 0.023 +ATOM 11 CA ALA A 6 10.733 -5.301 -3.399 0.004 +ATOM 12 CB ALA A 6 10.500 -5.670 -4.012 0.052 +ATOM 13 CA ALA A 7 11.780 -2.289 -5.501 0.021 +ATOM 14 CB ALA A 7 11.242 -1.830 -5.284 0.014 +ATOM 15 CA ALA A 8 14.496 -1.274 -3.043 0.027 +ATOM 16 CB ALA A 8 14.649 -0.951 -2.352 0.027 +ATOM 17 CA ALA A 9 15.123 -4.894 -2.030 0.069 +ATOM 18 CB ALA A 9 14.673 -5.318 -1.606 0.025 +ATOM 19 CA ALA A 10 16.597 -5.805 -5.439 0.022 +ATOM 20 CB ALA A 10 16.122 -5.613 -6.042 0.010 +TER +ATOM 21 CA ALA B 1 21.767 -0.469 -3.999 0.009 +ATOM 22 CB ALA B 1 21.923 -0.176 -4.649 0.128 +ATOM 23 CA ALA B 2 19.168 1.040 -1.660 0.008 +ATOM 24 CB ALA B 2 18.690 0.817 -1.142 0.060 +ATOM 25 CA ALA B 3 19.330 3.575 1.125 0.035 +ATOM 26 CB ALA B 3 19.520 4.155 0.759 0.022 +ATOM 27 CA ALA B 4 15.685 3.024 1.943 0.019 +ATOM 28 CB ALA B 4 15.033 2.805 1.670 0.061 +ATOM 29 CA ALA B 5 14.532 1.082 4.983 0.014 +ATOM 30 CB ALA B 5 13.874 0.999 5.129 0.028 +ATOM 31 CA ALA B 6 14.480 -2.054 2.889 0.041 +ATOM 32 CB ALA B 6 14.501 -2.178 2.151 0.023 +ATOM 33 CA ALA B 7 18.253 -2.254 2.548 0.031 +ATOM 34 CB ALA B 7 18.671 -1.774 2.134 0.054 +ATOM 35 CA ALA B 8 18.786 -1.372 6.179 0.074 +ATOM 36 CB ALA B 8 19.325 -0.873 6.308 0.031 +ATOM 37 CA ALA B 9 16.355 -4.022 7.260 0.005 +ATOM 38 CB ALA B 9 16.011 -4.556 6.782 0.102 +ATOM 39 CA ALA B 10 19.480 -5.947 6.198 0.000 +ATOM 40 CB ALA B 10 20.129 -5.510 6.256 0.043 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6650.02 ENERGY -3.11054E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.209 0.073 0.580 0.009 +ATOM 3 CA ALA A 2 3.801 -3.808 0.000 0.018 +ATOM 4 CB ALA A 2 3.101 -3.853 0.316 0.006 +ATOM 5 CA ALA A 3 4.940 -4.053 -3.639 0.030 +ATOM 6 CB ALA A 3 4.413 -4.216 -4.164 0.009 +ATOM 7 CA ALA A 4 7.390 -1.119 -3.354 0.005 +ATOM 8 CB ALA A 4 7.184 -0.451 -3.142 0.073 +ATOM 9 CA ALA A 5 9.332 -2.719 -0.540 0.024 +ATOM 10 CB ALA A 5 9.147 -2.712 0.184 0.009 +ATOM 11 CA ALA A 6 9.547 -5.898 -2.569 0.002 +ATOM 12 CB ALA A 6 9.084 -6.469 -2.477 0.072 +ATOM 13 CA ALA A 7 10.802 -3.911 -5.543 0.022 +ATOM 14 CB ALA A 7 10.430 -3.303 -5.775 0.101 +ATOM 15 CA ALA A 8 13.090 -1.918 -3.260 0.022 +ATOM 16 CB ALA A 8 12.886 -1.239 -2.936 0.087 +ATOM 17 CA ALA A 9 14.474 -5.184 -1.891 0.026 +ATOM 18 CB ALA A 9 14.059 -5.785 -2.000 0.024 +ATOM 19 CA ALA A 10 15.993 -5.900 -5.304 0.035 +ATOM 20 CB ALA A 10 15.558 -5.618 -5.868 0.029 +TER +ATOM 21 CA ALA B 1 20.626 -0.301 -4.872 0.044 +ATOM 22 CB ALA B 1 20.620 0.249 -5.468 0.017 +ATOM 23 CA ALA B 2 18.318 0.434 -1.916 0.043 +ATOM 24 CB ALA B 2 18.053 -0.177 -1.603 0.055 +ATOM 25 CA ALA B 3 18.425 2.555 1.270 0.011 +ATOM 26 CB ALA B 3 18.585 3.284 1.262 0.022 +ATOM 27 CA ALA B 4 14.698 1.936 1.843 0.066 +ATOM 28 CB ALA B 4 14.694 1.617 1.144 0.093 +ATOM 29 CA ALA B 5 13.116 -0.050 4.700 0.008 +ATOM 30 CB ALA B 5 12.404 -0.117 4.499 0.016 +ATOM 31 CA ALA B 6 14.222 -3.293 2.968 0.044 +ATOM 32 CB ALA B 6 13.999 -3.345 2.280 0.031 +ATOM 33 CA ALA B 7 17.952 -2.422 2.856 0.012 +ATOM 34 CB ALA B 7 18.423 -2.206 2.334 0.030 +ATOM 35 CA ALA B 8 18.140 -1.378 6.429 0.023 +ATOM 36 CB ALA B 8 17.736 -0.814 6.739 0.047 +ATOM 37 CA ALA B 9 17.066 -4.787 7.743 0.051 +ATOM 38 CB ALA B 9 16.890 -5.405 7.298 0.279 +ATOM 39 CA ALA B 10 18.923 -8.131 7.995 0.000 +ATOM 40 CB ALA B 10 18.606 -8.875 8.168 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6659.92 ENERGY -2.93658E+01 +HELIX 1 H1 ALA 1 ALA 8 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.236 0.222 0.560 0.049 +ATOM 3 CA ALA A 2 3.999 -3.773 0.000 0.009 +ATOM 4 CB ALA A 2 3.595 -4.378 -0.089 0.099 +ATOM 5 CA ALA A 3 4.366 -3.864 -3.780 0.014 +ATOM 6 CB ALA A 3 3.941 -3.580 -4.306 0.032 +ATOM 7 CA ALA A 4 7.135 -1.281 -3.555 0.013 +ATOM 8 CB ALA A 4 7.212 -0.542 -3.462 0.003 +ATOM 9 CA ALA A 5 8.671 -3.194 -0.615 0.002 +ATOM 10 CB ALA A 5 8.350 -3.266 0.085 0.025 +ATOM 11 CA ALA A 6 8.341 -6.426 -2.601 0.002 +ATOM 12 CB ALA A 6 7.599 -6.610 -2.600 0.033 +ATOM 13 CA ALA A 7 9.902 -4.673 -5.556 0.011 +ATOM 14 CB ALA A 7 9.212 -4.506 -5.653 0.059 +ATOM 15 CA ALA A 8 12.384 -3.008 -3.195 0.020 +ATOM 16 CB ALA A 8 12.389 -2.763 -2.487 0.025 +ATOM 17 CA ALA A 9 14.428 -6.179 -3.200 0.037 +ATOM 18 CB ALA A 9 14.579 -6.851 -2.906 0.043 +ATOM 19 CA ALA A 10 14.964 -5.970 -6.960 0.022 +ATOM 20 CB ALA A 10 14.733 -5.502 -7.525 0.037 +TER +ATOM 21 CA ALA B 1 19.884 -0.500 -4.429 0.046 +ATOM 22 CB ALA B 1 20.308 0.049 -4.639 0.034 +ATOM 23 CA ALA B 2 17.157 -0.854 -1.790 0.017 +ATOM 24 CB ALA B 2 16.741 -1.469 -1.479 0.063 +ATOM 25 CA ALA B 3 17.221 1.582 1.139 0.004 +ATOM 26 CB ALA B 3 17.547 2.203 0.939 0.073 +ATOM 27 CA ALA B 4 13.735 0.535 2.339 0.049 +ATOM 28 CB ALA B 4 13.691 0.035 1.771 0.022 +ATOM 29 CA ALA B 5 13.240 -1.780 5.351 0.020 +ATOM 30 CB ALA B 5 13.002 -1.751 6.030 0.007 +ATOM 31 CA ALA B 6 13.752 -4.844 3.186 0.012 +ATOM 32 CB ALA B 6 13.861 -4.369 2.656 0.038 +ATOM 33 CA ALA B 7 17.457 -4.746 3.876 0.040 +ATOM 34 CB ALA B 7 18.082 -4.690 3.478 0.147 +ATOM 35 CA ALA B 8 16.473 -4.424 7.620 0.012 +ATOM 36 CB ALA B 8 15.786 -4.274 7.928 0.102 +ATOM 37 CA ALA B 9 16.425 -8.052 6.644 0.019 +ATOM 38 CB ALA B 9 16.270 -7.600 6.008 0.099 +ATOM 39 CA ALA B 10 20.126 -8.524 7.408 0.000 +ATOM 40 CB ALA B 10 20.430 -8.013 7.042 0.124 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6666.19 ENERGY -2.17852E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.244 0.365 0.505 0.034 +ATOM 3 CA ALA A 2 4.202 -3.770 0.000 0.020 +ATOM 4 CB ALA A 2 3.722 -4.308 0.146 0.046 +ATOM 5 CA ALA A 3 4.487 -3.807 -3.784 0.007 +ATOM 6 CB ALA A 3 3.959 -3.516 -4.214 0.022 +ATOM 7 CA ALA A 4 7.664 -1.681 -3.606 0.002 +ATOM 8 CB ALA A 4 7.735 -0.969 -3.301 0.007 +ATOM 9 CA ALA A 5 8.924 -3.582 -0.573 0.001 +ATOM 10 CB ALA A 5 8.521 -3.678 0.038 0.012 +ATOM 11 CA ALA A 6 8.887 -6.770 -2.641 0.004 +ATOM 12 CB ALA A 6 8.239 -7.112 -2.852 0.002 +ATOM 13 CA ALA A 7 10.070 -4.900 -5.732 0.016 +ATOM 14 CB ALA A 7 10.229 -4.350 -6.159 0.063 +ATOM 15 CA ALA A 8 13.057 -3.711 -3.751 0.013 +ATOM 16 CB ALA A 8 12.921 -3.470 -3.034 0.054 +ATOM 17 CA ALA A 9 14.773 -7.105 -4.031 0.010 +ATOM 18 CB ALA A 9 14.516 -7.796 -3.972 0.022 +ATOM 19 CA ALA A 10 15.438 -6.614 -7.723 0.001 +ATOM 20 CB ALA A 10 14.766 -6.369 -7.806 0.006 +TER +ATOM 21 CA ALA B 1 19.882 -1.588 -4.346 0.013 +ATOM 22 CB ALA B 1 20.151 -0.951 -4.076 0.024 +ATOM 23 CA ALA B 2 17.172 -1.591 -1.683 0.029 +ATOM 24 CB ALA B 2 16.871 -2.213 -1.678 0.001 +ATOM 25 CA ALA B 3 17.225 1.085 1.037 0.050 +ATOM 26 CB ALA B 3 17.285 1.850 1.171 0.071 +ATOM 27 CA ALA B 4 13.911 0.040 2.382 0.010 +ATOM 28 CB ALA B 4 13.813 -0.429 1.896 0.085 +ATOM 29 CA ALA B 5 12.998 -2.688 4.877 0.060 +ATOM 30 CB ALA B 5 12.692 -2.731 5.562 0.039 +ATOM 31 CA ALA B 6 14.410 -5.392 2.627 0.017 +ATOM 32 CB ALA B 6 14.001 -5.287 2.100 0.107 +ATOM 33 CA ALA B 7 18.008 -4.847 3.643 0.004 +ATOM 34 CB ALA B 7 18.051 -4.524 4.331 0.064 +ATOM 35 CA ALA B 8 16.538 -5.812 7.005 0.054 +ATOM 36 CB ALA B 8 16.209 -5.392 7.493 0.069 +ATOM 37 CA ALA B 9 17.098 -9.556 6.805 0.066 +ATOM 38 CB ALA B 9 17.051 -9.973 6.184 0.070 +ATOM 39 CA ALA B 10 20.906 -9.298 6.634 0.000 +ATOM 40 CB ALA B 10 21.347 -8.757 6.773 0.096 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6675.72 ENERGY -2.49487E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.196 0.248 0.606 0.017 +ATOM 3 CA ALA A 2 3.893 -3.787 0.000 0.008 +ATOM 4 CB ALA A 2 3.463 -4.247 0.389 0.016 +ATOM 5 CA ALA A 3 4.378 -3.849 -3.768 0.014 +ATOM 6 CB ALA A 3 3.965 -4.015 -4.419 0.030 +ATOM 7 CA ALA A 4 7.492 -1.677 -3.298 0.013 +ATOM 8 CB ALA A 4 7.563 -1.139 -2.814 0.024 +ATOM 9 CA ALA A 5 9.035 -4.470 -1.229 0.010 +ATOM 10 CB ALA A 5 8.748 -4.782 -0.622 0.046 +ATOM 11 CA ALA A 6 8.273 -6.938 -4.039 0.005 +ATOM 12 CB ALA A 6 7.595 -7.094 -4.229 0.032 +ATOM 13 CA ALA A 7 9.910 -4.559 -6.502 0.002 +ATOM 14 CB ALA A 7 9.488 -3.981 -6.563 0.027 +ATOM 15 CA ALA A 8 12.923 -4.355 -4.184 0.015 +ATOM 16 CB ALA A 8 12.904 -4.210 -3.425 0.072 +ATOM 17 CA ALA A 9 14.021 -7.831 -5.273 0.015 +ATOM 18 CB ALA A 9 13.603 -8.458 -5.324 0.010 +ATOM 19 CA ALA A 10 15.045 -6.556 -8.700 0.019 +ATOM 20 CB ALA A 10 14.589 -6.168 -9.167 0.009 +TER +ATOM 21 CA ALA B 1 19.903 -1.751 -4.160 0.009 +ATOM 22 CB ALA B 1 20.148 -1.066 -4.009 0.006 +ATOM 23 CA ALA B 2 16.976 -1.979 -1.697 0.029 +ATOM 24 CB ALA B 2 16.672 -2.556 -1.708 0.017 +ATOM 25 CA ALA B 3 16.281 -0.845 1.933 0.010 +ATOM 26 CB ALA B 3 16.748 -0.542 2.406 0.154 +ATOM 27 CA ALA B 4 12.569 -1.416 1.791 0.009 +ATOM 28 CB ALA B 4 12.457 -1.708 1.131 0.032 +ATOM 29 CA ALA B 5 12.097 -4.450 3.956 0.020 +ATOM 30 CB ALA B 5 11.634 -4.280 4.508 0.124 +ATOM 31 CA ALA B 6 14.156 -6.679 1.546 0.036 +ATOM 32 CB ALA B 6 13.850 -6.689 1.028 0.015 +ATOM 33 CA ALA B 7 17.294 -5.720 3.383 0.066 +ATOM 34 CB ALA B 7 17.392 -5.389 4.054 0.218 +ATOM 35 CA ALA B 8 16.072 -7.475 6.581 0.072 +ATOM 36 CB ALA B 8 15.407 -7.321 6.324 0.018 +ATOM 37 CA ALA B 9 17.667 -10.680 5.175 0.086 +ATOM 38 CB ALA B 9 17.621 -11.037 4.557 0.053 +ATOM 39 CA ALA B 10 21.362 -11.009 4.963 0.000 +ATOM 40 CB ALA B 10 21.707 -11.378 5.372 0.048 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6685.72 ENERGY -3.87758E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.194 0.237 0.561 0.023 +ATOM 3 CA ALA A 2 3.803 -3.802 0.000 0.021 +ATOM 4 CB ALA A 2 3.304 -4.124 0.452 0.033 +ATOM 5 CA ALA A 3 4.344 -3.974 -3.748 0.009 +ATOM 6 CB ALA A 3 3.818 -3.877 -4.214 0.008 +ATOM 7 CA ALA A 4 7.629 -2.143 -3.370 0.003 +ATOM 8 CB ALA A 4 7.780 -1.559 -2.937 0.006 +ATOM 9 CA ALA A 5 9.033 -5.087 -1.439 0.018 +ATOM 10 CB ALA A 5 8.738 -5.295 -0.788 0.005 +ATOM 11 CA ALA A 6 7.587 -7.375 -4.110 0.012 +ATOM 12 CB ALA A 6 6.869 -7.399 -4.281 0.010 +ATOM 13 CA ALA A 7 9.007 -5.216 -6.880 0.004 +ATOM 14 CB ALA A 7 8.418 -4.879 -7.180 0.029 +ATOM 15 CA ALA A 8 12.263 -4.831 -4.952 0.018 +ATOM 16 CB ALA A 8 12.366 -4.508 -4.286 0.050 +ATOM 17 CA ALA A 9 12.749 -8.548 -4.688 0.013 +ATOM 18 CB ALA A 9 12.223 -9.036 -4.573 0.078 +ATOM 19 CA ALA A 10 13.721 -8.675 -8.347 0.009 +ATOM 20 CB ALA A 10 13.352 -8.307 -8.868 0.026 +TER +ATOM 21 CA ALA B 1 19.531 -2.768 -3.090 0.006 +ATOM 22 CB ALA B 1 19.899 -2.133 -3.182 0.043 +ATOM 23 CA ALA B 2 16.117 -2.774 -1.498 0.030 +ATOM 24 CB ALA B 2 15.845 -3.375 -1.584 0.026 +ATOM 25 CA ALA B 3 15.266 -1.105 1.820 0.042 +ATOM 26 CB ALA B 3 15.724 -0.429 1.806 0.025 +ATOM 27 CA ALA B 4 11.656 -2.018 1.409 0.024 +ATOM 28 CB ALA B 4 11.566 -1.963 0.624 0.027 +ATOM 29 CA ALA B 5 11.884 -4.916 3.808 0.017 +ATOM 30 CB ALA B 5 11.216 -5.283 3.927 0.130 +ATOM 31 CA ALA B 6 14.132 -6.752 1.281 0.030 +ATOM 32 CB ALA B 6 13.702 -6.623 0.706 0.051 +ATOM 33 CA ALA B 7 17.180 -5.358 3.227 0.002 +ATOM 34 CB ALA B 7 17.090 -4.954 3.826 0.008 +ATOM 35 CA ALA B 8 15.969 -6.827 6.528 0.016 +ATOM 36 CB ALA B 8 15.412 -6.680 6.910 0.018 +ATOM 37 CA ALA B 9 16.989 -10.082 5.057 0.056 +ATOM 38 CB ALA B 9 16.600 -10.242 4.377 0.393 +ATOM 39 CA ALA B 10 20.523 -9.750 6.236 0.000 +ATOM 40 CB ALA B 10 21.257 -9.938 6.071 0.279 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6695.72 ENERGY -3.90931E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.261 0.094 0.549 0.071 +ATOM 3 CA ALA A 2 3.786 -3.777 0.000 0.006 +ATOM 4 CB ALA A 2 3.208 -4.163 0.213 0.033 +ATOM 5 CA ALA A 3 3.429 -3.768 -3.776 0.012 +ATOM 6 CB ALA A 3 2.951 -3.446 -4.198 0.023 +ATOM 7 CA ALA A 4 7.058 -2.644 -4.106 0.006 +ATOM 8 CB ALA A 4 7.400 -2.022 -4.011 0.035 +ATOM 9 CA ALA A 5 8.086 -5.201 -1.476 0.017 +ATOM 10 CB ALA A 5 7.916 -5.127 -0.773 0.050 +ATOM 11 CA ALA A 6 6.611 -7.923 -3.636 0.005 +ATOM 12 CB ALA A 6 5.949 -8.238 -3.771 0.008 +ATOM 13 CA ALA A 7 8.456 -6.383 -6.568 0.011 +ATOM 14 CB ALA A 7 8.322 -5.706 -6.811 0.013 +ATOM 15 CA ALA A 8 11.660 -6.077 -4.543 0.012 +ATOM 16 CB ALA A 8 11.871 -5.398 -4.236 0.021 +ATOM 17 CA ALA A 9 11.033 -9.554 -3.103 0.013 +ATOM 18 CB ALA A 9 10.304 -9.744 -3.055 0.007 +ATOM 19 CA ALA A 10 12.437 -11.183 -6.209 0.005 +ATOM 20 CB ALA A 10 12.153 -11.399 -6.852 0.014 +TER +ATOM 21 CA ALA B 1 18.782 -3.740 -2.074 0.014 +ATOM 22 CB ALA B 1 19.205 -3.146 -2.161 0.022 +ATOM 23 CA ALA B 2 15.210 -2.717 -1.774 0.012 +ATOM 24 CB ALA B 2 14.516 -2.895 -1.563 0.050 +ATOM 25 CA ALA B 3 14.675 -0.682 1.350 0.008 +ATOM 26 CB ALA B 3 15.093 -0.086 1.236 0.096 +ATOM 27 CA ALA B 4 11.050 -1.633 1.307 0.004 +ATOM 28 CB ALA B 4 11.014 -2.248 0.895 0.066 +ATOM 29 CA ALA B 5 11.429 -4.461 3.802 0.036 +ATOM 30 CB ALA B 5 10.848 -4.569 4.238 0.156 +ATOM 31 CA ALA B 6 14.105 -6.042 1.602 0.029 +ATOM 32 CB ALA B 6 14.584 -6.179 0.981 0.020 +ATOM 33 CA ALA B 7 16.877 -3.980 3.121 0.062 +ATOM 34 CB ALA B 7 17.227 -3.485 3.491 0.019 +ATOM 35 CA ALA B 8 15.534 -4.135 6.666 0.027 +ATOM 36 CB ALA B 8 14.832 -4.125 6.705 0.223 +ATOM 37 CA ALA B 9 15.871 -7.885 6.699 0.119 +ATOM 38 CB ALA B 9 15.130 -7.956 6.323 0.107 +ATOM 39 CA ALA B 10 19.567 -7.788 5.658 0.000 +ATOM 40 CB ALA B 10 20.214 -7.793 5.674 0.007 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6705.72 ENERGY -3.50965E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.043 +ATOM 2 CB ALA A 1 4.229 -0.169 0.549 0.078 +ATOM 3 CA ALA A 2 3.855 -3.813 0.000 0.018 +ATOM 4 CB ALA A 2 3.331 -4.204 0.295 0.067 +ATOM 5 CA ALA A 3 3.359 -3.857 -3.795 0.016 +ATOM 6 CB ALA A 3 3.115 -3.305 -4.177 0.023 +ATOM 7 CA ALA A 4 7.077 -3.453 -4.323 0.011 +ATOM 8 CB ALA A 4 7.529 -2.912 -4.316 0.153 +ATOM 9 CA ALA A 5 8.048 -5.177 -1.110 0.029 +ATOM 10 CB ALA A 5 7.899 -4.741 -0.489 0.079 +ATOM 11 CA ALA A 6 6.278 -8.322 -2.211 0.062 +ATOM 12 CB ALA A 6 5.613 -8.439 -2.509 0.027 +ATOM 13 CA ALA A 7 8.708 -8.457 -5.145 0.032 +ATOM 14 CB ALA A 7 8.731 -7.954 -5.687 0.020 +ATOM 15 CA ALA A 8 11.605 -7.552 -2.896 0.021 +ATOM 16 CB ALA A 8 11.731 -6.814 -2.781 0.042 +ATOM 17 CA ALA A 9 10.739 -10.394 -0.534 0.036 +ATOM 18 CB ALA A 9 10.017 -10.574 -0.438 0.045 +ATOM 19 CA ALA A 10 12.360 -12.795 -2.939 0.059 +ATOM 20 CB ALA A 10 12.162 -12.942 -3.607 0.127 +TER +ATOM 21 CA ALA B 1 19.101 -4.539 -2.071 0.001 +ATOM 22 CB ALA B 1 19.727 -4.182 -2.257 0.067 +ATOM 23 CA ALA B 2 15.873 -2.669 -1.839 0.011 +ATOM 24 CB ALA B 2 15.107 -2.925 -1.800 0.041 +ATOM 25 CA ALA B 3 14.622 0.362 0.087 0.017 +ATOM 26 CB ALA B 3 14.855 1.073 0.113 0.022 +ATOM 27 CA ALA B 4 11.138 -1.117 0.917 0.031 +ATOM 28 CB ALA B 4 10.993 -1.653 0.489 0.041 +ATOM 29 CA ALA B 5 12.115 -2.267 4.456 0.024 +ATOM 30 CB ALA B 5 11.936 -2.551 5.092 0.071 +ATOM 31 CA ALA B 6 14.418 -4.867 2.845 0.015 +ATOM 32 CB ALA B 6 14.808 -5.359 2.466 0.010 +ATOM 33 CA ALA B 7 17.359 -2.562 3.236 0.006 +ATOM 34 CB ALA B 7 17.420 -2.150 2.632 0.074 +ATOM 35 CA ALA B 8 15.903 -1.546 6.633 0.009 +ATOM 36 CB ALA B 8 15.193 -1.328 6.910 0.053 +ATOM 37 CA ALA B 9 15.487 -5.032 7.871 0.026 +ATOM 38 CB ALA B 9 14.877 -5.279 7.411 0.024 +ATOM 39 CA ALA B 10 19.061 -6.313 7.045 0.000 +ATOM 40 CB ALA B 10 19.433 -5.795 6.758 0.015 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6713.18 ENERGY -3.87379E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.429 0.268 0.335 0.012 +ATOM 3 CA ALA A 2 3.902 -3.782 0.000 0.022 +ATOM 4 CB ALA A 2 3.491 -4.459 0.218 0.032 +ATOM 5 CA ALA A 3 3.968 -3.822 -3.833 0.016 +ATOM 6 CB ALA A 3 3.650 -3.328 -4.321 0.102 +ATOM 7 CA ALA A 4 7.636 -2.956 -3.730 0.042 +ATOM 8 CB ALA A 4 7.489 -2.244 -4.019 0.193 +ATOM 9 CA ALA A 5 8.180 -5.001 -0.604 0.004 +ATOM 10 CB ALA A 5 8.019 -4.892 0.097 0.022 +ATOM 11 CA ALA A 6 6.979 -8.050 -2.561 0.006 +ATOM 12 CB ALA A 6 6.346 -7.799 -2.768 0.054 +ATOM 13 CA ALA A 7 9.721 -7.270 -5.068 0.009 +ATOM 14 CB ALA A 7 9.730 -6.661 -5.440 0.004 +ATOM 15 CA ALA A 8 12.145 -6.945 -2.144 0.004 +ATOM 16 CB ALA A 8 12.101 -6.346 -1.633 0.020 +ATOM 17 CA ALA A 9 10.895 -10.226 -0.718 0.010 +ATOM 18 CB ALA A 9 10.243 -9.961 -0.708 0.033 +ATOM 19 CA ALA A 10 12.075 -12.298 -3.693 0.011 +ATOM 20 CB ALA A 10 11.720 -12.418 -4.330 0.020 +TER +ATOM 21 CA ALA B 1 19.749 -4.514 -1.726 0.011 +ATOM 22 CB ALA B 1 20.238 -3.955 -1.859 0.099 +ATOM 23 CA ALA B 2 16.425 -2.622 -1.408 0.008 +ATOM 24 CB ALA B 2 15.711 -2.681 -1.439 0.103 +ATOM 25 CA ALA B 3 15.412 0.726 0.183 0.041 +ATOM 26 CB ALA B 3 15.752 1.388 0.063 0.023 +ATOM 27 CA ALA B 4 11.766 -0.122 0.428 0.028 +ATOM 28 CB ALA B 4 11.394 -0.740 0.232 0.038 +ATOM 29 CA ALA B 5 12.434 -1.024 4.081 0.047 +ATOM 30 CB ALA B 5 11.820 -1.296 4.367 0.026 +ATOM 31 CA ALA B 6 14.602 -3.987 3.065 0.010 +ATOM 32 CB ALA B 6 14.224 -4.436 2.609 0.043 +ATOM 33 CA ALA B 7 17.819 -2.016 3.423 0.003 +ATOM 34 CB ALA B 7 18.158 -1.646 2.940 0.022 +ATOM 35 CA ALA B 8 16.832 -1.434 7.031 0.061 +ATOM 36 CB ALA B 8 16.439 -0.925 7.263 0.041 +ATOM 37 CA ALA B 9 16.217 -5.153 7.485 0.063 +ATOM 38 CB ALA B 9 15.767 -5.459 7.115 0.002 +ATOM 39 CA ALA B 10 19.691 -6.526 7.562 0.000 +ATOM 40 CB ALA B 10 20.127 -6.139 7.988 0.154 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6723.18 ENERGY -3.98003E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.035 +ATOM 2 CB ALA A 1 4.036 0.568 0.434 0.006 +ATOM 3 CA ALA A 2 4.036 -3.771 0.000 0.017 +ATOM 4 CB ALA A 2 3.572 -4.313 -0.090 0.037 +ATOM 5 CA ALA A 3 5.584 -3.789 -3.417 0.004 +ATOM 6 CB ALA A 3 5.497 -3.265 -3.938 0.035 +ATOM 7 CA ALA A 4 8.794 -2.413 -1.936 0.018 +ATOM 8 CB ALA A 4 8.760 -1.627 -1.942 0.028 +ATOM 9 CA ALA A 5 9.154 -5.573 0.136 0.003 +ATOM 10 CB ALA A 5 9.220 -5.929 0.796 0.138 +ATOM 11 CA ALA A 6 8.144 -7.378 -2.954 0.006 +ATOM 12 CB ALA A 6 7.494 -7.488 -3.311 0.021 +ATOM 13 CA ALA A 7 10.715 -5.496 -4.918 0.022 +ATOM 14 CB ALA A 7 10.773 -4.743 -4.903 0.011 +ATOM 15 CA ALA A 8 13.315 -6.199 -2.216 0.006 +ATOM 16 CB ALA A 8 13.221 -5.901 -1.521 0.020 +ATOM 17 CA ALA A 9 12.285 -9.881 -2.227 0.013 +ATOM 18 CB ALA A 9 11.593 -9.707 -2.288 0.053 +ATOM 19 CA ALA A 10 13.232 -10.341 -5.879 0.001 +ATOM 20 CB ALA A 10 12.933 -9.999 -6.495 0.031 +TER +ATOM 21 CA ALA B 1 20.061 -4.399 -2.833 0.029 +ATOM 22 CB ALA B 1 20.785 -4.393 -2.940 0.010 +ATOM 23 CA ALA B 2 16.977 -2.618 -1.416 0.005 +ATOM 24 CB ALA B 2 16.331 -2.732 -1.268 0.004 +ATOM 25 CA ALA B 3 17.403 0.280 0.925 0.017 +ATOM 26 CB ALA B 3 17.774 0.934 0.799 0.040 +ATOM 27 CA ALA B 4 13.601 0.766 1.470 0.002 +ATOM 28 CB ALA B 4 13.135 0.195 1.173 0.082 +ATOM 29 CA ALA B 5 13.519 -1.092 4.809 0.044 +ATOM 30 CB ALA B 5 13.086 -1.155 5.377 0.093 +ATOM 31 CA ALA B 6 15.363 -4.085 3.300 0.017 +ATOM 32 CB ALA B 6 15.312 -4.338 2.614 0.062 +ATOM 33 CA ALA B 7 18.712 -2.756 4.418 0.019 +ATOM 34 CB ALA B 7 19.083 -2.088 4.221 0.126 +ATOM 35 CA ALA B 8 17.737 -3.411 8.047 0.025 +ATOM 36 CB ALA B 8 17.188 -3.213 8.538 0.083 +ATOM 37 CA ALA B 9 17.197 -7.206 7.516 0.102 +ATOM 38 CB ALA B 9 16.984 -7.475 6.923 0.014 +ATOM 39 CA ALA B 10 20.926 -7.895 7.861 0.000 +ATOM 40 CB ALA B 10 21.222 -8.473 8.236 0.225 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6731.03 ENERGY -3.36365E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.244 0.343 0.475 0.013 +ATOM 3 CA ALA A 2 3.867 -3.795 0.000 0.010 +ATOM 4 CB ALA A 2 3.191 -4.018 0.027 0.011 +ATOM 5 CA ALA A 3 5.898 -3.879 -3.223 0.006 +ATOM 6 CB ALA A 3 5.592 -3.602 -3.809 0.011 +ATOM 7 CA ALA A 4 8.994 -2.871 -1.239 0.008 +ATOM 8 CB ALA A 4 9.460 -2.652 -0.679 0.041 +ATOM 9 CA ALA A 5 8.523 -5.904 0.952 0.006 +ATOM 10 CB ALA A 5 7.828 -5.931 1.154 0.046 +ATOM 11 CA ALA A 6 8.302 -8.100 -2.073 0.008 +ATOM 12 CB ALA A 6 7.695 -8.406 -2.315 0.036 +ATOM 13 CA ALA A 7 10.931 -6.060 -3.784 0.051 +ATOM 14 CB ALA A 7 10.891 -5.349 -3.857 0.057 +ATOM 15 CA ALA A 8 13.336 -6.795 -0.936 0.015 +ATOM 16 CB ALA A 8 13.348 -6.837 -0.168 0.115 +ATOM 17 CA ALA A 9 13.365 -10.509 -1.787 0.061 +ATOM 18 CB ALA A 9 12.812 -10.967 -1.585 0.009 +ATOM 19 CA ALA A 10 14.475 -9.979 -5.411 0.008 +ATOM 20 CB ALA A 10 14.106 -9.623 -5.947 0.038 +TER +ATOM 21 CA ALA B 1 20.145 -4.800 -3.194 0.052 +ATOM 22 CB ALA B 1 20.800 -4.616 -3.518 0.022 +ATOM 23 CA ALA B 2 17.423 -2.875 -1.204 0.032 +ATOM 24 CB ALA B 2 16.850 -2.971 -0.774 0.061 +ATOM 25 CA ALA B 3 18.438 0.099 0.875 0.020 +ATOM 26 CB ALA B 3 18.773 0.647 0.639 0.024 +ATOM 27 CA ALA B 4 14.806 1.140 1.315 0.007 +ATOM 28 CB ALA B 4 14.385 1.019 0.626 0.037 +ATOM 29 CA ALA B 5 14.679 -0.307 4.841 0.021 +ATOM 30 CB ALA B 5 13.995 -0.405 5.258 0.044 +ATOM 31 CA ALA B 6 15.350 -3.905 3.643 0.007 +ATOM 32 CB ALA B 6 15.730 -4.374 3.244 0.001 +ATOM 33 CA ALA B 7 18.821 -3.114 4.993 0.012 +ATOM 34 CB ALA B 7 19.180 -2.679 4.566 0.037 +ATOM 35 CA ALA B 8 17.439 -2.694 8.431 0.046 +ATOM 36 CB ALA B 8 16.919 -2.282 8.811 0.214 +ATOM 37 CA ALA B 9 17.450 -6.514 8.351 0.009 +ATOM 38 CB ALA B 9 17.032 -6.920 7.948 0.078 +ATOM 39 CA ALA B 10 21.223 -7.010 8.454 0.000 +ATOM 40 CB ALA B 10 21.908 -7.151 8.621 0.047 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6740.73 ENERGY -2.96178E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.292 0.278 0.491 0.060 +ATOM 3 CA ALA A 2 3.793 -3.810 0.000 0.012 +ATOM 4 CB ALA A 2 3.147 -4.180 -0.017 0.009 +ATOM 5 CA ALA A 3 5.758 -3.850 -3.249 0.007 +ATOM 6 CB ALA A 3 5.560 -3.515 -3.892 0.008 +ATOM 7 CA ALA A 4 8.753 -2.777 -1.157 0.014 +ATOM 8 CB ALA A 4 8.792 -2.070 -0.942 0.027 +ATOM 9 CA ALA A 5 7.873 -5.678 1.192 0.004 +ATOM 10 CB ALA A 5 7.258 -5.575 1.640 0.028 +ATOM 11 CA ALA A 6 7.843 -8.029 -1.822 0.012 +ATOM 12 CB ALA A 6 7.585 -8.381 -2.362 0.047 +ATOM 13 CA ALA A 7 11.187 -6.580 -2.895 0.033 +ATOM 14 CB ALA A 7 11.277 -5.872 -3.019 0.015 +ATOM 15 CA ALA A 8 12.873 -7.672 0.285 0.009 +ATOM 16 CB ALA A 8 12.719 -7.973 0.949 0.040 +ATOM 17 CA ALA A 9 13.843 -10.983 -1.256 0.005 +ATOM 18 CB ALA A 9 13.928 -11.593 -1.739 0.027 +ATOM 19 CA ALA A 10 15.340 -9.209 -4.197 0.011 +ATOM 20 CB ALA A 10 15.012 -8.814 -4.696 0.005 +TER +ATOM 21 CA ALA B 1 20.278 -5.248 -3.325 0.015 +ATOM 22 CB ALA B 1 20.868 -4.987 -3.713 0.035 +ATOM 23 CA ALA B 2 18.348 -2.554 -1.530 0.022 +ATOM 24 CB ALA B 2 17.868 -2.914 -1.142 0.010 +ATOM 25 CA ALA B 3 19.250 0.424 0.491 0.032 +ATOM 26 CB ALA B 3 19.982 0.792 0.504 0.072 +ATOM 27 CA ALA B 4 15.687 1.669 0.130 0.038 +ATOM 28 CB ALA B 4 15.497 1.524 -0.609 0.085 +ATOM 29 CA ALA B 5 14.843 0.924 3.729 0.007 +ATOM 30 CB ALA B 5 14.129 1.072 3.983 0.146 +ATOM 31 CA ALA B 6 15.106 -2.893 3.484 0.035 +ATOM 32 CB ALA B 6 15.201 -3.240 2.808 0.093 +ATOM 33 CA ALA B 7 18.742 -2.872 4.451 0.066 +ATOM 34 CB ALA B 7 19.370 -2.910 4.224 0.115 +ATOM 35 CA ALA B 8 17.986 -1.047 7.687 0.041 +ATOM 36 CB ALA B 8 18.117 -0.284 7.559 0.042 +ATOM 37 CA ALA B 9 17.294 -4.704 8.664 0.015 +ATOM 38 CB ALA B 9 16.646 -5.121 8.684 0.031 +ATOM 39 CA ALA B 10 20.978 -5.449 9.100 0.000 +ATOM 40 CB ALA B 10 21.660 -5.516 8.823 0.032 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6748.47 ENERGY -2.80303E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.179 0.224 0.600 0.071 +ATOM 3 CA ALA A 2 3.901 -3.807 0.000 0.016 +ATOM 4 CB ALA A 2 3.409 -4.305 0.026 0.014 +ATOM 5 CA ALA A 3 6.192 -3.639 -3.047 0.001 +ATOM 6 CB ALA A 3 6.100 -2.912 -3.272 0.061 +ATOM 7 CA ALA A 4 9.084 -2.285 -0.936 0.007 +ATOM 8 CB ALA A 4 8.966 -1.655 -0.540 0.056 +ATOM 9 CA ALA A 5 8.476 -4.993 1.689 0.002 +ATOM 10 CB ALA A 5 7.870 -5.125 2.020 0.010 +ATOM 11 CA ALA A 6 8.375 -7.650 -1.002 0.004 +ATOM 12 CB ALA A 6 7.717 -7.570 -1.323 0.031 +ATOM 13 CA ALA A 7 11.791 -6.496 -2.090 0.005 +ATOM 14 CB ALA A 7 12.205 -6.037 -2.476 0.014 +ATOM 15 CA ALA A 8 13.228 -7.362 1.264 0.030 +ATOM 16 CB ALA A 8 12.669 -7.004 1.579 0.023 +ATOM 17 CA ALA A 9 14.319 -10.640 -0.197 0.061 +ATOM 18 CB ALA A 9 14.065 -11.306 -0.028 0.016 +ATOM 19 CA ALA A 10 15.942 -8.895 -3.125 0.003 +ATOM 20 CB ALA A 10 15.804 -8.165 -3.364 0.086 +TER +ATOM 21 CA ALA B 1 20.906 -5.831 -2.633 0.021 +ATOM 22 CB ALA B 1 21.527 -5.932 -3.106 0.007 +ATOM 23 CA ALA B 2 19.005 -2.716 -1.563 0.001 +ATOM 24 CB ALA B 2 18.509 -2.551 -1.060 0.030 +ATOM 25 CA ALA B 3 20.412 0.818 -0.814 0.005 +ATOM 26 CB ALA B 3 20.973 1.231 -0.892 0.135 +ATOM 27 CA ALA B 4 16.832 2.134 -0.234 0.007 +ATOM 28 CB ALA B 4 16.372 1.555 -0.256 0.161 +ATOM 29 CA ALA B 5 15.762 2.336 3.329 0.015 +ATOM 30 CB ALA B 5 15.511 2.987 3.654 0.085 +ATOM 31 CA ALA B 6 15.422 -1.405 2.617 0.028 +ATOM 32 CB ALA B 6 15.125 -1.805 2.013 0.027 +ATOM 33 CA ALA B 7 19.058 -1.937 3.356 0.030 +ATOM 34 CB ALA B 7 19.710 -2.286 3.120 0.031 +ATOM 35 CA ALA B 8 19.072 0.612 6.172 0.045 +ATOM 36 CB ALA B 8 18.467 0.944 6.268 0.139 +ATOM 37 CA ALA B 9 17.684 -2.255 8.199 0.032 +ATOM 38 CB ALA B 9 17.249 -2.795 8.185 0.045 +ATOM 39 CA ALA B 10 20.796 -2.236 10.349 0.000 +ATOM 40 CB ALA B 10 21.002 -1.821 9.845 0.239 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6758.47 ENERGY -2.81703E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.530 0.101 0.199 0.084 +ATOM 3 CA ALA A 2 3.986 -3.812 0.000 0.006 +ATOM 4 CB ALA A 2 3.485 -4.280 -0.225 0.046 +ATOM 5 CA ALA A 3 6.291 -3.821 -2.987 0.014 +ATOM 6 CB ALA A 3 6.322 -3.370 -3.584 0.036 +ATOM 7 CA ALA A 4 8.914 -2.120 -0.883 0.004 +ATOM 8 CB ALA A 4 8.833 -1.405 -0.890 0.068 +ATOM 9 CA ALA A 5 8.196 -4.805 1.739 0.028 +ATOM 10 CB ALA A 5 7.560 -4.901 2.126 0.027 +ATOM 11 CA ALA A 6 8.654 -7.451 -0.892 0.018 +ATOM 12 CB ALA A 6 8.125 -7.329 -1.371 0.042 +ATOM 13 CA ALA A 7 11.597 -5.535 -2.276 0.033 +ATOM 14 CB ALA A 7 11.872 -5.000 -2.837 0.016 +ATOM 15 CA ALA A 8 13.396 -5.829 1.057 0.036 +ATOM 16 CB ALA A 8 13.009 -5.197 1.108 0.019 +ATOM 17 CA ALA A 9 13.575 -9.565 0.478 0.014 +ATOM 18 CB ALA A 9 13.105 -10.054 0.213 0.010 +ATOM 19 CA ALA A 10 16.671 -9.181 -1.694 0.019 +ATOM 20 CB ALA A 10 16.787 -8.730 -2.280 0.034 +TER +ATOM 21 CA ALA B 1 21.540 -5.861 -2.071 0.044 +ATOM 22 CB ALA B 1 21.849 -6.266 -2.663 0.011 +ATOM 23 CA ALA B 2 18.937 -3.329 -3.161 0.025 +ATOM 24 CB ALA B 2 18.416 -3.213 -2.649 0.084 +ATOM 25 CA ALA B 3 20.728 -0.021 -2.812 0.004 +ATOM 26 CB ALA B 3 21.218 0.606 -2.978 0.054 +ATOM 27 CA ALA B 4 17.544 2.009 -2.782 0.060 +ATOM 28 CB ALA B 4 17.299 1.323 -3.063 0.061 +ATOM 29 CA ALA B 5 16.403 3.250 0.675 0.035 +ATOM 30 CB ALA B 5 15.840 3.649 0.966 0.148 +ATOM 31 CA ALA B 6 15.173 -0.232 1.665 0.032 +ATOM 32 CB ALA B 6 14.890 -0.874 1.592 0.084 +ATOM 33 CA ALA B 7 18.812 -1.157 2.232 0.015 +ATOM 34 CB ALA B 7 19.459 -1.511 2.198 0.098 +ATOM 35 CA ALA B 8 19.618 2.324 3.552 0.036 +ATOM 36 CB ALA B 8 19.385 3.093 3.563 0.033 +ATOM 37 CA ALA B 9 18.154 1.419 6.900 0.026 +ATOM 38 CB ALA B 9 17.794 0.822 7.175 0.081 +ATOM 39 CA ALA B 10 20.005 1.200 10.177 0.000 +ATOM 40 CB ALA B 10 19.562 1.653 10.504 0.100 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6768.47 ENERGY -2.59932E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.284 0.173 0.494 0.027 +ATOM 3 CA ALA A 2 3.685 -3.811 0.000 0.012 +ATOM 4 CB ALA A 2 3.064 -4.269 -0.087 0.023 +ATOM 5 CA ALA A 3 5.854 -3.869 -3.147 0.003 +ATOM 6 CB ALA A 3 5.651 -3.523 -3.780 0.068 +ATOM 7 CA ALA A 4 8.523 -2.000 -1.239 0.008 +ATOM 8 CB ALA A 4 8.431 -1.291 -0.963 0.065 +ATOM 9 CA ALA A 5 8.820 -4.966 1.140 0.020 +ATOM 10 CB ALA A 5 8.226 -5.250 1.584 0.102 +ATOM 11 CA ALA A 6 9.039 -7.090 -2.046 0.010 +ATOM 12 CB ALA A 6 8.334 -6.955 -2.406 0.009 +ATOM 13 CA ALA A 7 11.761 -4.890 -3.473 0.028 +ATOM 14 CB ALA A 7 11.638 -4.202 -3.733 0.040 +ATOM 15 CA ALA A 8 13.395 -4.601 -0.049 0.040 +ATOM 16 CB ALA A 8 13.257 -3.904 0.160 0.051 +ATOM 17 CA ALA A 9 13.053 -8.320 0.535 0.026 +ATOM 18 CB ALA A 9 12.590 -8.865 0.337 0.044 +ATOM 19 CA ALA A 10 16.638 -9.003 -0.524 0.015 +ATOM 20 CB ALA A 10 16.997 -8.656 -1.094 0.018 +TER +ATOM 21 CA ALA B 1 21.298 -7.445 -2.534 0.017 +ATOM 22 CB ALA B 1 21.757 -7.879 -3.010 0.073 +ATOM 23 CA ALA B 2 19.320 -4.354 -3.656 0.012 +ATOM 24 CB ALA B 2 18.727 -4.776 -3.524 0.005 +ATOM 25 CA ALA B 3 20.281 -0.624 -3.803 0.020 +ATOM 26 CB ALA B 3 20.833 -0.139 -4.042 0.047 +ATOM 27 CA ALA B 4 16.845 0.335 -5.075 0.048 +ATOM 28 CB ALA B 4 16.330 -0.081 -4.986 0.052 +ATOM 29 CA ALA B 5 16.838 3.306 -2.688 0.005 +ATOM 30 CB ALA B 5 16.465 3.687 -2.110 0.017 +ATOM 31 CA ALA B 6 15.626 1.094 0.259 0.024 +ATOM 32 CB ALA B 6 15.271 0.483 0.327 0.016 +ATOM 33 CA ALA B 7 19.042 -0.365 0.908 0.013 +ATOM 34 CB ALA B 7 19.691 -0.788 0.916 0.071 +ATOM 35 CA ALA B 8 20.197 3.144 1.916 0.014 +ATOM 36 CB ALA B 8 20.128 3.817 1.744 0.047 +ATOM 37 CA ALA B 9 17.763 3.392 4.823 0.030 +ATOM 38 CB ALA B 9 17.991 3.147 5.462 0.014 +ATOM 39 CA ALA B 10 18.500 5.967 7.478 0.000 +ATOM 40 CB ALA B 10 18.119 6.523 7.791 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6777.70 ENERGY -3.18217E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.234 0.559 0.236 0.083 +ATOM 3 CA ALA A 2 3.922 -3.828 0.000 0.014 +ATOM 4 CB ALA A 2 3.484 -4.386 0.275 0.003 +ATOM 5 CA ALA A 3 4.927 -3.766 -3.631 0.013 +ATOM 6 CB ALA A 3 4.733 -3.276 -4.148 0.088 +ATOM 7 CA ALA A 4 8.363 -2.375 -2.767 0.018 +ATOM 8 CB ALA A 4 8.195 -1.692 -2.536 0.012 +ATOM 9 CA ALA A 5 8.365 -4.429 0.455 0.007 +ATOM 10 CB ALA A 5 7.815 -4.220 0.864 0.112 +ATOM 11 CA ALA A 6 9.290 -7.544 -1.500 0.001 +ATOM 12 CB ALA A 6 8.859 -7.779 -2.130 0.034 +ATOM 13 CA ALA A 7 11.734 -5.390 -3.486 0.016 +ATOM 14 CB ALA A 7 11.419 -4.866 -3.908 0.009 +ATOM 15 CA ALA A 8 13.189 -4.120 -0.201 0.002 +ATOM 16 CB ALA A 8 12.836 -3.577 0.155 0.035 +ATOM 17 CA ALA A 9 12.906 -7.538 1.531 0.008 +ATOM 18 CB ALA A 9 12.367 -7.994 1.470 0.091 +ATOM 19 CA ALA A 10 16.242 -8.637 0.207 0.011 +ATOM 20 CB ALA A 10 16.640 -8.469 -0.378 0.092 +TER +ATOM 21 CA ALA B 1 20.678 -8.142 -0.940 0.073 +ATOM 22 CB ALA B 1 20.517 -8.746 -1.295 0.033 +ATOM 23 CA ALA B 2 18.829 -5.185 -2.454 0.028 +ATOM 24 CB ALA B 2 18.699 -4.674 -1.995 0.105 +ATOM 25 CA ALA B 3 20.443 -3.759 -5.518 0.028 +ATOM 26 CB ALA B 3 20.986 -4.190 -5.673 0.065 +ATOM 27 CA ALA B 4 17.287 -1.933 -6.499 0.016 +ATOM 28 CB ALA B 4 16.891 -1.913 -5.911 0.017 +ATOM 29 CA ALA B 5 16.670 1.761 -5.679 0.035 +ATOM 30 CB ALA B 5 16.431 2.501 -5.899 0.077 +ATOM 31 CA ALA B 6 15.630 0.788 -2.159 0.025 +ATOM 32 CB ALA B 6 15.195 0.260 -2.092 0.112 +ATOM 33 CA ALA B 7 19.272 0.381 -1.094 0.026 +ATOM 34 CB ALA B 7 19.670 -0.196 -0.773 0.043 +ATOM 35 CA ALA B 8 20.024 3.807 -2.495 0.023 +ATOM 36 CB ALA B 8 19.584 3.956 -3.159 0.155 +ATOM 37 CA ALA B 9 17.544 5.331 -0.062 0.003 +ATOM 38 CB ALA B 9 16.995 5.239 0.360 0.046 +ATOM 39 CA ALA B 10 17.580 8.320 2.372 0.000 +ATOM 40 CB ALA B 10 17.117 8.897 2.553 0.058 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6787.02 ENERGY -3.39376E+01 +HELIX 1 H1 ALA 1 ALA 7 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.284 0.372 0.486 0.010 +ATOM 3 CA ALA A 2 4.020 -3.791 0.000 0.005 +ATOM 4 CB ALA A 2 3.562 -4.229 0.294 0.070 +ATOM 5 CA ALA A 3 4.928 -3.914 -3.717 0.004 +ATOM 6 CB ALA A 3 4.476 -3.628 -4.302 0.045 +ATOM 7 CA ALA A 4 7.986 -1.755 -3.114 0.013 +ATOM 8 CB ALA A 4 8.303 -1.144 -3.325 0.141 +ATOM 9 CA ALA A 5 8.611 -3.571 0.148 0.032 +ATOM 10 CB ALA A 5 8.295 -3.713 0.778 0.021 +ATOM 11 CA ALA A 6 8.969 -6.847 -1.666 0.016 +ATOM 12 CB ALA A 6 8.504 -6.858 -2.292 0.100 +ATOM 13 CA ALA A 7 12.362 -5.847 -3.033 0.018 +ATOM 14 CB ALA A 7 12.447 -5.373 -3.579 0.059 +ATOM 15 CA ALA A 8 13.356 -4.335 0.254 0.035 +ATOM 16 CB ALA A 8 12.968 -3.746 0.573 0.040 +ATOM 17 CA ALA A 9 12.386 -7.505 2.138 0.007 +ATOM 18 CB ALA A 9 11.788 -7.889 2.016 0.077 +ATOM 19 CA ALA A 10 15.033 -9.437 0.190 0.030 +ATOM 20 CB ALA A 10 15.206 -9.556 -0.488 0.058 +TER +ATOM 21 CA ALA B 1 20.874 -6.897 0.800 0.010 +ATOM 22 CB ALA B 1 21.162 -7.513 0.524 0.066 +ATOM 23 CA ALA B 2 19.760 -4.652 -2.041 0.036 +ATOM 24 CB ALA B 2 20.196 -4.133 -1.853 0.034 +ATOM 25 CA ALA B 3 20.534 -5.261 -5.689 0.017 +ATOM 26 CB ALA B 3 20.880 -5.854 -5.803 0.039 +ATOM 27 CA ALA B 4 17.576 -2.991 -6.762 0.030 +ATOM 28 CB ALA B 4 16.961 -2.988 -6.346 0.077 +ATOM 29 CA ALA B 5 16.786 0.649 -6.548 0.012 +ATOM 30 CB ALA B 5 16.755 1.118 -7.062 0.044 +ATOM 31 CA ALA B 6 15.745 0.310 -2.926 0.037 +ATOM 32 CB ALA B 6 15.375 0.055 -2.281 0.026 +ATOM 33 CA ALA B 7 19.394 1.066 -1.999 0.034 +ATOM 34 CB ALA B 7 19.851 0.570 -1.686 0.104 +ATOM 35 CA ALA B 8 19.482 3.963 -4.416 0.046 +ATOM 36 CB ALA B 8 19.426 3.936 -5.104 0.052 +ATOM 37 CA ALA B 9 16.315 5.321 -2.822 0.084 +ATOM 38 CB ALA B 9 15.759 4.966 -3.167 0.039 +ATOM 39 CA ALA B 10 18.415 6.139 0.172 0.000 +ATOM 40 CB ALA B 10 18.315 6.785 0.519 0.082 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6796.27 ENERGY -3.34007E+01 +HELIX 1 H1 ALA 1 ALA 7 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.293 0.458 0.279 0.013 +ATOM 3 CA ALA A 2 4.144 -3.785 0.000 0.063 +ATOM 4 CB ALA A 2 3.478 -3.997 0.157 0.049 +ATOM 5 CA ALA A 3 5.434 -3.955 -3.539 0.065 +ATOM 6 CB ALA A 3 5.170 -3.902 -4.187 0.083 +ATOM 7 CA ALA A 4 8.117 -1.412 -2.764 0.029 +ATOM 8 CB ALA A 4 8.340 -0.696 -2.843 0.038 +ATOM 9 CA ALA A 5 8.898 -3.380 0.408 0.011 +ATOM 10 CB ALA A 5 8.491 -3.412 0.987 0.062 +ATOM 11 CA ALA A 6 8.842 -6.544 -1.716 0.007 +ATOM 12 CB ALA A 6 8.464 -7.076 -2.079 0.041 +ATOM 13 CA ALA A 7 12.228 -5.517 -3.055 0.017 +ATOM 14 CB ALA A 7 12.552 -5.155 -3.580 0.012 +ATOM 15 CA ALA A 8 13.294 -5.099 0.551 0.013 +ATOM 16 CB ALA A 8 13.229 -4.792 1.308 0.100 +ATOM 17 CA ALA A 9 11.740 -8.497 1.240 0.028 +ATOM 18 CB ALA A 9 11.112 -8.726 0.921 0.005 +ATOM 19 CA ALA A 10 14.552 -10.390 -0.396 0.033 +ATOM 20 CB ALA A 10 14.948 -10.118 -1.001 0.040 +TER +ATOM 21 CA ALA B 1 21.692 -6.788 1.149 0.001 +ATOM 22 CB ALA B 1 22.391 -6.777 0.964 0.003 +ATOM 23 CA ALA B 2 19.651 -5.939 -1.935 0.024 +ATOM 24 CB ALA B 2 18.964 -5.909 -1.542 0.133 +ATOM 25 CA ALA B 3 20.640 -4.011 -5.094 0.033 +ATOM 26 CB ALA B 3 21.245 -3.938 -5.520 0.043 +ATOM 27 CA ALA B 4 17.062 -4.238 -6.335 0.002 +ATOM 28 CB ALA B 4 16.478 -4.515 -5.934 0.044 +ATOM 29 CA ALA B 5 16.094 -0.592 -6.654 0.008 +ATOM 30 CB ALA B 5 15.974 -0.225 -7.366 0.027 +ATOM 31 CA ALA B 6 15.981 -0.165 -2.925 0.017 +ATOM 32 CB ALA B 6 15.626 -0.403 -2.326 0.031 +ATOM 33 CA ALA B 7 19.625 0.821 -2.908 0.013 +ATOM 34 CB ALA B 7 20.228 0.496 -2.970 0.052 +ATOM 35 CA ALA B 8 18.673 3.795 -5.083 0.029 +ATOM 36 CB ALA B 8 18.733 3.505 -5.740 0.282 +ATOM 37 CA ALA B 9 15.901 4.904 -2.737 0.011 +ATOM 38 CB ALA B 9 15.597 4.390 -3.153 0.050 +ATOM 39 CA ALA B 10 18.212 6.023 0.083 0.000 +ATOM 40 CB ALA B 10 18.275 6.629 0.555 0.122 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6806.27 ENERGY -2.80890E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.186 0.611 0.286 0.028 +ATOM 3 CA ALA A 2 4.165 -3.763 0.000 0.002 +ATOM 4 CB ALA A 2 3.444 -3.945 -0.005 0.027 +ATOM 5 CA ALA A 3 5.914 -3.682 -3.354 0.010 +ATOM 6 CB ALA A 3 5.796 -3.522 -4.027 0.055 +ATOM 7 CA ALA A 4 8.886 -1.763 -1.914 0.001 +ATOM 8 CB ALA A 4 9.052 -1.110 -1.934 0.030 +ATOM 9 CA ALA A 5 8.754 -3.894 1.271 0.029 +ATOM 10 CB ALA A 5 8.322 -3.825 1.917 0.009 +ATOM 11 CA ALA A 6 9.308 -7.084 -0.762 0.003 +ATOM 12 CB ALA A 6 8.766 -7.129 -1.202 0.036 +ATOM 13 CA ALA A 7 11.761 -5.187 -2.891 0.027 +ATOM 14 CB ALA A 7 11.992 -4.596 -3.291 0.057 +ATOM 15 CA ALA A 8 14.127 -4.684 0.060 0.004 +ATOM 16 CB ALA A 8 13.646 -4.158 0.300 0.031 +ATOM 17 CA ALA A 9 12.804 -7.773 1.847 0.025 +ATOM 18 CB ALA A 9 12.095 -7.771 2.106 0.088 +ATOM 19 CA ALA A 10 14.679 -10.062 -0.680 0.014 +ATOM 20 CB ALA A 10 14.671 -10.030 -1.403 0.013 +TER +ATOM 21 CA ALA B 1 21.548 -6.761 0.938 0.020 +ATOM 22 CB ALA B 1 22.324 -6.783 0.860 0.097 +ATOM 23 CA ALA B 2 19.522 -4.699 -1.471 0.014 +ATOM 24 CB ALA B 2 19.260 -4.221 -0.948 0.043 +ATOM 25 CA ALA B 3 20.711 -3.535 -4.837 0.011 +ATOM 26 CB ALA B 3 20.944 -3.939 -5.377 0.022 +ATOM 27 CA ALA B 4 17.225 -3.397 -6.305 0.090 +ATOM 28 CB ALA B 4 16.536 -3.236 -6.022 0.014 +ATOM 29 CA ALA B 5 17.149 0.371 -5.953 0.035 +ATOM 30 CB ALA B 5 17.003 0.536 -6.661 0.019 +ATOM 31 CA ALA B 6 16.208 0.113 -2.297 0.004 +ATOM 32 CB ALA B 6 16.050 -0.163 -1.632 0.055 +ATOM 33 CA ALA B 7 19.842 0.744 -1.337 0.021 +ATOM 34 CB ALA B 7 20.475 0.332 -1.588 0.071 +ATOM 35 CA ALA B 8 20.099 3.201 -4.287 0.004 +ATOM 36 CB ALA B 8 19.926 2.803 -4.890 0.139 +ATOM 37 CA ALA B 9 16.873 4.960 -3.152 0.090 +ATOM 38 CB ALA B 9 16.825 4.220 -3.210 0.096 +ATOM 39 CA ALA B 10 18.807 6.588 -0.296 0.000 +ATOM 40 CB ALA B 10 18.488 7.326 -0.218 0.089 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6816.27 ENERGY -3.24093E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.302 0.167 0.566 0.044 +ATOM 3 CA ALA A 2 3.791 -3.856 0.000 0.004 +ATOM 4 CB ALA A 2 3.166 -4.215 -0.101 0.026 +ATOM 5 CA ALA A 3 5.474 -3.979 -3.360 0.024 +ATOM 6 CB ALA A 3 5.318 -3.533 -3.965 0.091 +ATOM 7 CA ALA A 4 8.521 -2.476 -1.618 0.035 +ATOM 8 CB ALA A 4 8.803 -1.771 -1.714 0.049 +ATOM 9 CA ALA A 5 7.971 -4.954 1.238 0.009 +ATOM 10 CB ALA A 5 7.312 -5.019 1.538 0.003 +ATOM 11 CA ALA A 6 8.041 -7.687 -1.320 0.028 +ATOM 12 CB ALA A 6 7.576 -8.196 -1.397 0.004 +ATOM 13 CA ALA A 7 10.645 -5.719 -3.283 0.049 +ATOM 14 CB ALA A 7 10.348 -5.150 -3.611 0.048 +ATOM 15 CA ALA A 8 12.612 -5.253 -0.055 0.014 +ATOM 16 CB ALA A 8 11.962 -4.963 0.175 0.046 +ATOM 17 CA ALA A 9 12.562 -8.948 0.532 0.024 +ATOM 18 CB ALA A 9 12.194 -9.572 0.472 0.015 +ATOM 19 CA ALA A 10 15.279 -9.395 -2.057 0.019 +ATOM 20 CB ALA A 10 15.214 -8.950 -2.578 0.016 +TER +ATOM 21 CA ALA B 1 20.467 -7.037 -0.469 0.006 +ATOM 22 CB ALA B 1 21.098 -6.818 -0.697 0.069 +ATOM 23 CA ALA B 2 17.412 -5.440 -2.015 0.011 +ATOM 24 CB ALA B 2 16.872 -5.366 -1.507 0.015 +ATOM 25 CA ALA B 3 19.557 -3.345 -4.386 0.003 +ATOM 26 CB ALA B 3 20.002 -3.433 -4.948 0.026 +ATOM 27 CA ALA B 4 16.487 -2.287 -6.400 0.015 +ATOM 28 CB ALA B 4 15.821 -2.483 -6.258 0.137 +ATOM 29 CA ALA B 5 16.373 1.175 -4.819 0.046 +ATOM 30 CB ALA B 5 16.624 1.474 -5.448 0.047 +ATOM 31 CA ALA B 6 15.432 -0.228 -1.374 0.047 +ATOM 32 CB ALA B 6 15.338 -0.959 -1.254 0.018 +ATOM 33 CA ALA B 7 19.146 -0.051 -0.367 0.045 +ATOM 34 CB ALA B 7 19.368 -0.613 -0.702 0.010 +ATOM 35 CA ALA B 8 19.525 3.142 -2.389 0.063 +ATOM 36 CB ALA B 8 19.204 3.267 -3.096 0.032 +ATOM 37 CA ALA B 9 16.973 5.081 -0.330 0.008 +ATOM 38 CB ALA B 9 16.855 4.625 0.194 0.102 +ATOM 39 CA ALA B 10 18.914 8.176 0.772 0.000 +ATOM 40 CB ALA B 10 18.694 8.792 0.387 0.124 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6826.27 ENERGY -3.00537E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.455 0.273 0.126 0.000 +ATOM 3 CA ALA A 2 3.971 -3.768 0.000 0.009 +ATOM 4 CB ALA A 2 3.401 -4.250 -0.021 0.015 +ATOM 5 CA ALA A 3 5.703 -3.863 -3.393 0.009 +ATOM 6 CB ALA A 3 5.327 -3.579 -4.066 0.047 +ATOM 7 CA ALA A 4 8.811 -2.121 -2.026 0.008 +ATOM 8 CB ALA A 4 8.785 -1.442 -1.636 0.026 +ATOM 9 CA ALA A 5 9.152 -4.707 0.726 0.025 +ATOM 10 CB ALA A 5 8.857 -4.696 1.374 0.002 +ATOM 11 CA ALA A 6 8.985 -7.425 -1.916 0.003 +ATOM 12 CB ALA A 6 8.283 -7.493 -2.260 0.042 +ATOM 13 CA ALA A 7 11.879 -5.962 -3.820 0.008 +ATOM 14 CB ALA A 7 11.839 -5.374 -4.268 0.028 +ATOM 15 CA ALA A 8 14.235 -5.857 -0.807 0.019 +ATOM 16 CB ALA A 8 14.090 -5.602 -0.199 0.010 +ATOM 17 CA ALA A 9 13.626 -9.576 -0.531 0.011 +ATOM 18 CB ALA A 9 13.071 -10.024 -0.652 0.037 +ATOM 19 CA ALA A 10 16.362 -10.480 -2.996 0.021 +ATOM 20 CB ALA A 10 16.732 -10.030 -3.583 0.100 +TER +ATOM 21 CA ALA B 1 20.427 -7.965 -2.079 0.004 +ATOM 22 CB ALA B 1 20.394 -8.644 -2.328 0.024 +ATOM 23 CA ALA B 2 18.299 -4.888 -2.411 0.026 +ATOM 24 CB ALA B 2 18.112 -4.437 -1.861 0.046 +ATOM 25 CA ALA B 3 20.354 -2.913 -4.960 0.010 +ATOM 26 CB ALA B 3 21.005 -3.020 -5.316 0.208 +ATOM 27 CA ALA B 4 17.212 -1.312 -6.449 0.002 +ATOM 28 CB ALA B 4 16.566 -1.619 -6.707 0.011 +ATOM 29 CA ALA B 5 16.414 1.946 -4.731 0.019 +ATOM 30 CB ALA B 5 16.335 2.456 -5.314 0.032 +ATOM 31 CA ALA B 6 15.623 -0.063 -1.557 0.027 +ATOM 32 CB ALA B 6 15.122 -0.605 -1.463 0.015 +ATOM 33 CA ALA B 7 19.222 0.230 -0.330 0.034 +ATOM 34 CB ALA B 7 19.724 -0.261 -0.426 0.009 +ATOM 35 CA ALA B 8 19.912 3.513 -2.022 0.012 +ATOM 36 CB ALA B 8 19.742 3.292 -2.790 0.027 +ATOM 37 CA ALA B 9 19.380 5.327 1.228 0.016 +ATOM 38 CB ALA B 9 19.426 4.618 1.445 0.086 +ATOM 39 CA ALA B 10 20.418 8.647 2.683 0.000 +ATOM 40 CB ALA B 10 20.175 9.257 3.044 0.301 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6833.49 ENERGY -2.71492E+01 +HELIX 1 H1 ALA 1 ALA 8 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.304 0.502 0.049 0.008 +ATOM 3 CA ALA A 2 3.850 -3.778 0.000 0.003 +ATOM 4 CB ALA A 2 3.292 -4.180 0.177 0.009 +ATOM 5 CA ALA A 3 5.054 -3.903 -3.609 0.024 +ATOM 6 CB ALA A 3 5.034 -3.786 -4.268 0.034 +ATOM 7 CA ALA A 4 8.002 -1.764 -2.470 0.006 +ATOM 8 CB ALA A 4 8.185 -1.055 -2.238 0.010 +ATOM 9 CA ALA A 5 8.783 -4.558 -0.056 0.002 +ATOM 10 CB ALA A 5 8.322 -4.755 0.538 0.069 +ATOM 11 CA ALA A 6 8.652 -7.108 -2.919 0.025 +ATOM 12 CB ALA A 6 8.178 -7.141 -3.456 0.062 +ATOM 13 CA ALA A 7 11.493 -5.129 -4.564 0.017 +ATOM 14 CB ALA A 7 11.120 -4.439 -4.708 0.084 +ATOM 15 CA ALA A 8 13.570 -5.998 -1.578 0.013 +ATOM 16 CB ALA A 8 13.751 -5.515 -1.005 0.048 +ATOM 17 CA ALA A 9 12.699 -9.648 -2.223 0.031 +ATOM 18 CB ALA A 9 12.076 -10.032 -2.421 0.083 +ATOM 19 CA ALA A 10 16.094 -10.508 -3.658 0.027 +ATOM 20 CB ALA A 10 16.342 -10.206 -4.360 0.003 +TER +ATOM 21 CA ALA B 1 20.226 -8.019 -3.103 0.007 +ATOM 22 CB ALA B 1 20.105 -8.283 -3.794 0.115 +ATOM 23 CA ALA B 2 18.773 -4.577 -3.716 0.031 +ATOM 24 CB ALA B 2 18.669 -4.247 -3.033 0.076 +ATOM 25 CA ALA B 3 19.518 -2.609 -6.863 0.036 +ATOM 26 CB ALA B 3 19.823 -2.923 -7.451 0.033 +ATOM 27 CA ALA B 4 16.694 -0.247 -5.913 0.019 +ATOM 28 CB ALA B 4 16.259 -0.716 -5.436 0.045 +ATOM 29 CA ALA B 5 15.720 3.037 -4.178 0.030 +ATOM 30 CB ALA B 5 15.104 3.443 -3.989 0.028 +ATOM 31 CA ALA B 6 14.958 1.073 -1.024 0.013 +ATOM 32 CB ALA B 6 14.496 0.506 -0.959 0.073 +ATOM 33 CA ALA B 7 18.640 0.527 -0.287 0.011 +ATOM 34 CB ALA B 7 19.228 0.073 -0.331 0.031 +ATOM 35 CA ALA B 8 19.411 4.241 -0.960 0.032 +ATOM 36 CB ALA B 8 19.291 4.721 -1.492 0.159 +ATOM 37 CA ALA B 9 18.571 4.986 2.608 0.051 +ATOM 38 CB ALA B 9 18.036 5.122 3.078 0.032 +ATOM 39 CA ALA B 10 21.128 6.758 4.798 0.000 +ATOM 40 CB ALA B 10 20.767 7.345 4.467 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6840.71 ENERGY -2.91686E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.178 0.146 0.642 0.040 +ATOM 3 CA ALA A 2 3.981 -3.819 0.000 0.008 +ATOM 4 CB ALA A 2 3.386 -4.247 -0.011 0.030 +ATOM 5 CA ALA A 3 5.030 -3.846 -3.622 0.019 +ATOM 6 CB ALA A 3 4.661 -3.617 -4.169 0.066 +ATOM 7 CA ALA A 4 8.208 -1.996 -2.552 0.006 +ATOM 8 CB ALA A 4 8.135 -1.350 -2.225 0.073 +ATOM 9 CA ALA A 5 9.072 -4.612 0.065 0.011 +ATOM 10 CB ALA A 5 8.668 -4.772 0.655 0.046 +ATOM 11 CA ALA A 6 8.208 -7.301 -2.549 0.003 +ATOM 12 CB ALA A 6 7.445 -7.373 -2.493 0.058 +ATOM 13 CA ALA A 7 11.003 -6.075 -4.685 0.037 +ATOM 14 CB ALA A 7 11.130 -5.536 -5.160 0.190 +ATOM 15 CA ALA A 8 13.266 -6.108 -1.657 0.017 +ATOM 16 CB ALA A 8 13.175 -5.678 -1.070 0.153 +ATOM 17 CA ALA A 9 12.453 -9.744 -0.763 0.028 +ATOM 18 CB ALA A 9 12.010 -10.194 -1.025 0.005 +ATOM 19 CA ALA A 10 15.756 -11.033 -2.142 0.029 +ATOM 20 CB ALA A 10 16.159 -10.851 -2.692 0.101 +TER +ATOM 21 CA ALA B 1 20.916 -8.076 -2.777 0.008 +ATOM 22 CB ALA B 1 20.725 -8.828 -2.878 0.078 +ATOM 23 CA ALA B 2 19.069 -5.127 -4.311 0.046 +ATOM 24 CB ALA B 2 18.768 -4.762 -3.690 0.005 +ATOM 25 CA ALA B 3 18.587 -2.626 -7.086 0.027 +ATOM 26 CB ALA B 3 18.288 -2.650 -7.737 0.002 +ATOM 27 CA ALA B 4 15.616 -0.901 -5.436 0.013 +ATOM 28 CB ALA B 4 15.257 -1.337 -4.903 0.045 +ATOM 29 CA ALA B 5 15.641 2.751 -4.438 0.028 +ATOM 30 CB ALA B 5 15.817 2.804 -5.176 0.014 +ATOM 31 CA ALA B 6 15.076 1.793 -0.824 0.005 +ATOM 32 CB ALA B 6 14.849 1.251 -0.406 0.018 +ATOM 33 CA ALA B 7 18.780 0.996 -0.509 0.017 +ATOM 34 CB ALA B 7 18.712 0.385 -0.881 0.057 +ATOM 35 CA ALA B 8 19.555 4.720 -0.904 0.007 +ATOM 36 CB ALA B 8 19.479 5.055 -1.584 0.048 +ATOM 37 CA ALA B 9 17.697 5.457 2.310 0.138 +ATOM 38 CB ALA B 9 17.025 5.180 2.194 0.155 +ATOM 39 CA ALA B 10 21.040 5.315 4.238 0.000 +ATOM 40 CB ALA B 10 21.765 5.462 4.202 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6850.71 ENERGY -2.30210E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.230 0.223 0.550 0.030 +ATOM 3 CA ALA A 2 3.754 -3.790 0.000 0.004 +ATOM 4 CB ALA A 2 3.445 -4.466 -0.151 0.056 +ATOM 5 CA ALA A 3 4.679 -3.891 -3.681 0.014 +ATOM 6 CB ALA A 3 4.391 -3.437 -4.166 0.006 +ATOM 7 CA ALA A 4 8.165 -2.713 -2.992 0.012 +ATOM 8 CB ALA A 4 8.543 -2.203 -3.278 0.100 +ATOM 9 CA ALA A 5 8.069 -4.952 0.072 0.020 +ATOM 10 CB ALA A 5 7.615 -4.976 0.675 0.074 +ATOM 11 CA ALA A 6 7.015 -8.011 -1.958 0.059 +ATOM 12 CB ALA A 6 6.334 -8.008 -1.744 0.042 +ATOM 13 CA ALA A 7 10.035 -7.331 -4.204 0.019 +ATOM 14 CB ALA A 7 10.464 -6.862 -4.592 0.028 +ATOM 15 CA ALA A 8 12.014 -6.011 -1.266 0.008 +ATOM 16 CB ALA A 8 11.933 -5.675 -0.596 0.152 +ATOM 17 CA ALA A 9 11.767 -9.451 0.406 0.008 +ATOM 18 CB ALA A 9 11.317 -9.899 0.807 0.008 +ATOM 19 CA ALA A 10 14.660 -10.690 -1.667 0.052 +ATOM 20 CB ALA A 10 15.021 -10.506 -2.276 0.062 +TER +ATOM 21 CA ALA B 1 19.244 -8.165 -2.684 0.040 +ATOM 22 CB ALA B 1 19.419 -8.536 -3.307 0.074 +ATOM 23 CA ALA B 2 17.176 -4.987 -3.043 0.023 +ATOM 24 CB ALA B 2 17.047 -4.612 -2.402 0.096 +ATOM 25 CA ALA B 3 16.832 -3.494 -6.465 0.011 +ATOM 26 CB ALA B 3 16.960 -4.185 -6.661 0.032 +ATOM 27 CA ALA B 4 14.096 -0.956 -5.763 0.017 +ATOM 28 CB ALA B 4 13.829 -1.463 -5.247 0.060 +ATOM 29 CA ALA B 5 14.651 2.627 -4.693 0.004 +ATOM 30 CB ALA B 5 14.455 3.302 -4.880 0.004 +ATOM 31 CA ALA B 6 14.606 1.412 -1.110 0.033 +ATOM 32 CB ALA B 6 13.949 1.002 -1.193 0.086 +ATOM 33 CA ALA B 7 18.386 0.767 -1.233 0.011 +ATOM 34 CB ALA B 7 18.374 0.137 -1.543 0.033 +ATOM 35 CA ALA B 8 18.904 4.296 -2.373 0.038 +ATOM 36 CB ALA B 8 18.261 4.662 -2.654 0.058 +ATOM 37 CA ALA B 9 18.652 5.530 1.209 0.014 +ATOM 38 CB ALA B 9 18.156 5.862 0.713 0.045 +ATOM 39 CA ALA B 10 18.729 3.630 4.522 0.000 +ATOM 40 CB ALA B 10 18.177 3.284 4.746 0.096 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6858.41 ENERGY -3.29344E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.064 +ATOM 2 CB ALA A 1 4.139 0.256 0.601 0.032 +ATOM 3 CA ALA A 2 3.952 -3.780 0.000 0.007 +ATOM 4 CB ALA A 2 3.250 -4.134 0.129 0.021 +ATOM 5 CA ALA A 3 4.962 -3.830 -3.648 0.018 +ATOM 6 CB ALA A 3 4.790 -3.340 -4.195 0.025 +ATOM 7 CA ALA A 4 8.557 -2.957 -2.699 0.005 +ATOM 8 CB ALA A 4 9.161 -2.465 -2.574 0.059 +ATOM 9 CA ALA A 5 8.385 -5.345 0.221 0.041 +ATOM 10 CB ALA A 5 7.760 -5.025 0.487 0.103 +ATOM 11 CA ALA A 6 8.252 -8.339 -2.154 0.002 +ATOM 12 CB ALA A 6 7.801 -8.952 -2.306 0.065 +ATOM 13 CA ALA A 7 10.792 -6.672 -4.474 0.009 +ATOM 14 CB ALA A 7 10.715 -5.977 -4.731 0.183 +ATOM 15 CA ALA A 8 13.109 -6.181 -1.507 0.001 +ATOM 16 CB ALA A 8 13.052 -5.759 -0.805 0.049 +ATOM 17 CA ALA A 9 12.682 -9.784 -0.414 0.007 +ATOM 18 CB ALA A 9 12.331 -10.349 -0.195 0.150 +ATOM 19 CA ALA A 10 14.663 -11.080 -3.345 0.050 +ATOM 20 CB ALA A 10 14.558 -10.893 -4.085 0.012 +TER +ATOM 21 CA ALA B 1 18.838 -7.766 -2.053 0.024 +ATOM 22 CB ALA B 1 18.380 -8.323 -2.345 0.060 +ATOM 23 CA ALA B 2 16.548 -4.781 -2.539 0.035 +ATOM 24 CB ALA B 2 16.474 -4.279 -1.994 0.010 +ATOM 25 CA ALA B 3 16.516 -2.506 -5.583 0.034 +ATOM 26 CB ALA B 3 16.378 -2.708 -6.242 0.044 +ATOM 27 CA ALA B 4 13.771 0.120 -5.140 0.019 +ATOM 28 CB ALA B 4 13.355 -0.489 -5.033 0.010 +ATOM 29 CA ALA B 5 15.029 3.028 -3.008 0.008 +ATOM 30 CB ALA B 5 14.722 3.704 -2.880 0.052 +ATOM 31 CA ALA B 6 14.957 1.012 0.195 0.006 +ATOM 32 CB ALA B 6 14.409 0.621 0.410 0.016 +ATOM 33 CA ALA B 7 18.485 -0.358 -0.409 0.030 +ATOM 34 CB ALA B 7 18.729 -0.967 -0.738 0.005 +ATOM 35 CA ALA B 8 19.726 3.081 -1.427 0.032 +ATOM 36 CB ALA B 8 19.603 3.403 -2.155 0.011 +ATOM 37 CA ALA B 9 18.236 4.534 1.815 0.061 +ATOM 38 CB ALA B 9 17.996 4.885 2.419 0.316 +ATOM 39 CA ALA B 10 18.393 1.983 4.650 0.000 +ATOM 40 CB ALA B 10 18.063 1.457 4.994 0.041 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6868.41 ENERGY -3.67968E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.044 +ATOM 2 CB ALA A 1 4.394 0.282 0.317 0.003 +ATOM 3 CA ALA A 2 3.936 -3.779 0.000 0.020 +ATOM 4 CB ALA A 2 3.395 -4.181 0.052 0.102 +ATOM 5 CA ALA A 3 5.832 -3.747 -3.319 0.032 +ATOM 6 CB ALA A 3 5.464 -3.534 -3.939 0.033 +ATOM 7 CA ALA A 4 8.994 -2.705 -1.473 0.015 +ATOM 8 CB ALA A 4 9.231 -2.260 -0.944 0.033 +ATOM 9 CA ALA A 5 9.319 -6.182 0.021 0.020 +ATOM 10 CB ALA A 5 8.993 -6.585 0.666 0.070 +ATOM 11 CA ALA A 6 8.597 -7.637 -3.372 0.013 +ATOM 12 CB ALA A 6 8.134 -7.358 -3.816 0.070 +ATOM 13 CA ALA A 7 11.541 -5.665 -4.632 0.015 +ATOM 14 CB ALA A 7 11.407 -4.899 -4.541 0.009 +ATOM 15 CA ALA A 8 13.537 -6.741 -1.606 0.000 +ATOM 16 CB ALA A 8 13.134 -6.662 -1.019 0.068 +ATOM 17 CA ALA A 9 13.226 -10.343 -2.756 0.013 +ATOM 18 CB ALA A 9 12.527 -10.279 -2.391 0.037 +ATOM 19 CA ALA A 10 15.597 -9.709 -5.611 0.035 +ATOM 20 CB ALA A 10 15.587 -9.024 -5.749 0.066 +TER +ATOM 21 CA ALA B 1 19.698 -6.654 -4.350 0.003 +ATOM 22 CB ALA B 1 19.398 -6.794 -5.029 0.085 +ATOM 23 CA ALA B 2 16.832 -4.753 -2.764 0.015 +ATOM 24 CB ALA B 2 16.542 -4.737 -2.079 0.022 +ATOM 25 CA ALA B 3 16.253 -1.324 -4.132 0.002 +ATOM 26 CB ALA B 3 16.327 -1.308 -4.894 0.121 +ATOM 27 CA ALA B 4 13.237 0.721 -3.039 0.005 +ATOM 28 CB ALA B 4 12.749 0.191 -2.717 0.060 +ATOM 29 CA ALA B 5 15.477 2.547 -0.485 0.008 +ATOM 30 CB ALA B 5 15.395 3.281 -0.338 0.064 +ATOM 31 CA ALA B 6 15.392 -0.551 1.743 0.017 +ATOM 32 CB ALA B 6 14.906 -1.140 1.658 0.031 +ATOM 33 CA ALA B 7 18.835 -1.599 0.541 0.042 +ATOM 34 CB ALA B 7 19.200 -1.988 0.033 0.037 +ATOM 35 CA ALA B 8 20.082 1.937 0.911 0.013 +ATOM 36 CB ALA B 8 19.555 2.323 0.488 0.076 +ATOM 37 CA ALA B 9 18.226 2.261 4.220 0.015 +ATOM 38 CB ALA B 9 17.610 2.731 4.169 0.213 +ATOM 39 CA ALA B 10 20.684 0.056 6.110 0.000 +ATOM 40 CB ALA B 10 20.623 0.058 6.826 0.249 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6878.41 ENERGY -2.88601E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.262 0.190 0.523 0.018 +ATOM 3 CA ALA A 2 3.811 -3.786 0.000 0.017 +ATOM 4 CB ALA A 2 3.185 -4.215 -0.220 0.040 +ATOM 5 CA ALA A 3 6.321 -3.615 -2.905 0.013 +ATOM 6 CB ALA A 3 6.441 -3.223 -3.515 0.010 +ATOM 7 CA ALA A 4 9.240 -3.460 -0.500 0.025 +ATOM 8 CB ALA A 4 9.318 -2.896 0.047 0.055 +ATOM 9 CA ALA A 5 8.022 -6.647 1.139 0.029 +ATOM 10 CB ALA A 5 7.417 -6.641 1.444 0.025 +ATOM 11 CA ALA A 6 8.777 -8.611 -2.010 0.004 +ATOM 12 CB ALA A 6 8.083 -8.765 -2.243 0.002 +ATOM 13 CA ALA A 7 11.482 -6.211 -3.227 0.019 +ATOM 14 CB ALA A 7 11.155 -5.504 -3.266 0.015 +ATOM 15 CA ALA A 8 13.822 -7.384 -0.476 0.001 +ATOM 16 CB ALA A 8 13.432 -6.849 -0.200 0.039 +ATOM 17 CA ALA A 9 13.642 -10.861 -1.966 0.001 +ATOM 18 CB ALA A 9 12.984 -11.164 -1.676 0.027 +ATOM 19 CA ALA A 10 16.264 -9.820 -4.512 0.013 +ATOM 20 CB ALA A 10 16.294 -9.108 -4.435 0.037 +TER +ATOM 21 CA ALA B 1 20.240 -7.332 -3.598 0.017 +ATOM 22 CB ALA B 1 20.309 -7.098 -4.324 0.013 +ATOM 23 CA ALA B 2 17.537 -4.764 -3.007 0.006 +ATOM 24 CB ALA B 2 17.390 -4.552 -2.307 0.005 +ATOM 25 CA ALA B 3 15.904 -1.857 -4.864 0.008 +ATOM 26 CB ALA B 3 15.886 -1.687 -5.544 0.019 +ATOM 27 CA ALA B 4 12.820 -0.583 -3.048 0.012 +ATOM 28 CB ALA B 4 12.096 -0.884 -3.016 0.041 +ATOM 29 CA ALA B 5 14.683 1.389 -0.398 0.081 +ATOM 30 CB ALA B 5 14.238 1.907 -0.697 0.103 +ATOM 31 CA ALA B 6 15.579 -1.710 1.740 0.034 +ATOM 32 CB ALA B 6 15.453 -2.445 1.550 0.093 +ATOM 33 CA ALA B 7 19.224 -1.179 1.080 0.039 +ATOM 34 CB ALA B 7 19.516 -1.251 0.418 0.066 +ATOM 35 CA ALA B 8 18.865 2.593 1.755 0.021 +ATOM 36 CB ALA B 8 18.418 3.189 1.613 0.042 +ATOM 37 CA ALA B 9 19.576 2.201 5.475 0.122 +ATOM 38 CB ALA B 9 19.252 1.592 5.578 0.143 +ATOM 39 CA ALA B 10 23.227 1.053 5.556 0.000 +ATOM 40 CB ALA B 10 23.752 0.546 5.299 0.139 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6888.41 ENERGY -2.56175E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.040 +ATOM 2 CB ALA A 1 4.132 0.233 0.595 0.057 +ATOM 3 CA ALA A 2 3.878 -3.853 0.000 0.005 +ATOM 4 CB ALA A 2 3.311 -4.263 -0.196 0.089 +ATOM 5 CA ALA A 3 6.373 -3.677 -2.761 0.003 +ATOM 6 CB ALA A 3 6.887 -3.310 -3.069 0.041 +ATOM 7 CA ALA A 4 9.082 -2.597 -0.252 0.012 +ATOM 8 CB ALA A 4 9.272 -1.866 -0.105 0.092 +ATOM 9 CA ALA A 5 8.676 -5.891 1.580 0.017 +ATOM 10 CB ALA A 5 8.051 -6.245 1.850 0.014 +ATOM 11 CA ALA A 6 8.463 -7.743 -1.693 0.020 +ATOM 12 CB ALA A 6 7.979 -7.521 -2.206 0.020 +ATOM 13 CA ALA A 7 11.528 -5.851 -2.673 0.032 +ATOM 14 CB ALA A 7 11.367 -5.111 -2.664 0.034 +ATOM 15 CA ALA A 8 13.269 -7.164 0.404 0.033 +ATOM 16 CB ALA A 8 12.922 -7.043 1.079 0.020 +ATOM 17 CA ALA A 9 13.255 -10.761 -0.901 0.027 +ATOM 18 CB ALA A 9 12.552 -11.087 -0.974 0.054 +ATOM 19 CA ALA A 10 16.843 -10.187 -2.044 0.027 +ATOM 20 CB ALA A 10 17.364 -9.741 -1.902 0.010 +TER +ATOM 21 CA ALA B 1 20.424 -7.095 -3.483 0.027 +ATOM 22 CB ALA B 1 20.826 -6.701 -4.003 0.036 +ATOM 23 CA ALA B 2 17.429 -4.733 -3.283 0.031 +ATOM 24 CB ALA B 2 17.009 -4.750 -2.682 0.076 +ATOM 25 CA ALA B 3 17.175 -1.102 -4.270 0.025 +ATOM 26 CB ALA B 3 17.549 -1.161 -4.856 0.072 +ATOM 27 CA ALA B 4 13.464 -0.411 -3.883 0.009 +ATOM 28 CB ALA B 4 12.832 -0.777 -3.958 0.003 +ATOM 29 CA ALA B 5 13.845 1.473 -0.610 0.003 +ATOM 30 CB ALA B 5 13.729 1.973 -0.087 0.082 +ATOM 31 CA ALA B 6 15.933 -1.277 0.977 0.003 +ATOM 32 CB ALA B 6 16.026 -2.036 0.869 0.017 +ATOM 33 CA ALA B 7 19.078 0.567 -0.372 0.014 +ATOM 34 CB ALA B 7 19.088 1.265 -0.729 0.083 +ATOM 35 CA ALA B 8 18.867 3.049 2.446 0.013 +ATOM 36 CB ALA B 8 18.129 3.355 2.702 0.054 +ATOM 37 CA ALA B 9 21.289 0.911 4.477 0.017 +ATOM 38 CB ALA B 9 21.352 0.144 4.347 0.012 +ATOM 39 CA ALA B 10 23.705 3.703 5.339 0.000 +ATOM 40 CB ALA B 10 24.442 3.789 5.623 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6898.41 ENERGY -2.88853E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.105 0.686 0.192 0.041 +ATOM 3 CA ALA A 2 4.176 -3.793 0.000 0.043 +ATOM 4 CB ALA A 2 3.730 -4.252 -0.330 0.072 +ATOM 5 CA ALA A 3 7.281 -3.635 -2.243 0.000 +ATOM 6 CB ALA A 3 7.527 -3.215 -2.772 0.023 +ATOM 7 CA ALA A 4 9.621 -3.835 0.706 0.047 +ATOM 8 CB ALA A 4 9.684 -3.212 1.082 0.031 +ATOM 9 CA ALA A 5 8.617 -7.375 1.525 0.007 +ATOM 10 CB ALA A 5 8.002 -7.690 1.875 0.014 +ATOM 11 CA ALA A 6 9.114 -8.432 -2.145 0.001 +ATOM 12 CB ALA A 6 8.728 -8.351 -2.781 0.040 +ATOM 13 CA ALA A 7 12.352 -6.369 -2.142 0.024 +ATOM 14 CB ALA A 7 12.680 -5.773 -2.421 0.075 +ATOM 15 CA ALA A 8 13.241 -7.720 1.277 0.030 +ATOM 16 CB ALA A 8 12.700 -7.572 1.809 0.010 +ATOM 17 CA ALA A 9 13.342 -11.273 -0.106 0.032 +ATOM 18 CB ALA A 9 12.774 -11.763 -0.179 0.082 +ATOM 19 CA ALA A 10 16.611 -10.507 -1.902 0.011 +ATOM 20 CB ALA A 10 16.777 -9.855 -1.906 0.050 +TER +ATOM 21 CA ALA B 1 20.079 -8.134 -4.005 0.005 +ATOM 22 CB ALA B 1 20.128 -8.602 -4.490 0.054 +ATOM 23 CA ALA B 2 17.507 -5.431 -4.262 0.008 +ATOM 24 CB ALA B 2 17.184 -5.502 -3.589 0.052 +ATOM 25 CA ALA B 3 16.634 -2.174 -6.086 0.040 +ATOM 26 CB ALA B 3 16.874 -2.294 -6.798 0.023 +ATOM 27 CA ALA B 4 13.223 -0.999 -4.687 0.014 +ATOM 28 CB ALA B 4 12.782 -1.624 -4.675 0.035 +ATOM 29 CA ALA B 5 13.814 1.090 -1.597 0.027 +ATOM 30 CB ALA B 5 13.396 1.535 -1.102 0.053 +ATOM 31 CA ALA B 6 15.978 -1.619 -0.012 0.042 +ATOM 32 CB ALA B 6 15.774 -2.344 0.001 0.053 +ATOM 33 CA ALA B 7 19.017 0.498 -1.026 0.015 +ATOM 34 CB ALA B 7 18.919 1.069 -1.417 0.100 +ATOM 35 CA ALA B 8 18.503 2.634 2.131 0.002 +ATOM 36 CB ALA B 8 18.099 3.084 2.570 0.138 +ATOM 37 CA ALA B 9 20.118 -0.017 4.346 0.074 +ATOM 38 CB ALA B 9 20.453 -0.674 4.142 0.060 +ATOM 39 CA ALA B 10 22.359 2.340 6.385 0.000 +ATOM 40 CB ALA B 10 23.054 2.108 6.430 0.100 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6908.41 ENERGY -2.76387E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.043 +ATOM 2 CB ALA A 1 4.270 0.286 0.549 0.058 +ATOM 3 CA ALA A 2 3.644 -3.783 0.000 0.057 +ATOM 4 CB ALA A 2 3.062 -4.184 -0.119 0.060 +ATOM 5 CA ALA A 3 6.755 -3.088 -2.177 0.019 +ATOM 6 CB ALA A 3 6.702 -2.475 -2.625 0.040 +ATOM 7 CA ALA A 4 8.811 -3.244 1.015 0.012 +ATOM 8 CB ALA A 4 8.786 -2.754 1.545 0.074 +ATOM 9 CA ALA A 5 7.695 -6.858 1.670 0.013 +ATOM 10 CB ALA A 5 6.972 -7.071 1.592 0.009 +ATOM 11 CA ALA A 6 8.896 -7.737 -1.796 0.031 +ATOM 12 CB ALA A 6 8.683 -7.422 -2.466 0.027 +ATOM 13 CA ALA A 7 12.294 -6.346 -0.831 0.011 +ATOM 14 CB ALA A 7 12.515 -5.652 -1.137 0.056 +ATOM 15 CA ALA A 8 12.257 -8.299 2.432 0.013 +ATOM 16 CB ALA A 8 11.730 -8.351 2.986 0.036 +ATOM 17 CA ALA A 9 11.866 -11.457 0.267 0.002 +ATOM 18 CB ALA A 9 11.201 -11.219 0.438 0.013 +ATOM 19 CA ALA A 10 14.610 -10.162 -1.979 0.015 +ATOM 20 CB ALA A 10 14.842 -9.487 -2.099 0.097 +TER +ATOM 21 CA ALA B 1 18.481 -7.764 -4.990 0.006 +ATOM 22 CB ALA B 1 17.908 -8.004 -5.387 0.014 +ATOM 23 CA ALA B 2 16.071 -4.997 -4.094 0.002 +ATOM 24 CB ALA B 2 16.431 -4.746 -3.472 0.007 +ATOM 25 CA ALA B 3 15.149 -2.475 -6.776 0.008 +ATOM 26 CB ALA B 3 15.409 -2.644 -7.492 0.039 +ATOM 27 CA ALA B 4 12.112 -1.423 -4.970 0.026 +ATOM 28 CB ALA B 4 11.850 -1.803 -4.423 0.040 +ATOM 29 CA ALA B 5 12.748 1.622 -2.719 0.051 +ATOM 30 CB ALA B 5 12.260 2.187 -2.649 0.034 +ATOM 31 CA ALA B 6 14.229 -0.498 0.114 0.020 +ATOM 32 CB ALA B 6 14.041 -1.109 0.449 0.126 +ATOM 33 CA ALA B 7 17.732 0.284 -1.149 0.021 +ATOM 34 CB ALA B 7 17.900 0.610 -1.829 0.082 +ATOM 35 CA ALA B 8 17.956 2.733 1.811 0.046 +ATOM 36 CB ALA B 8 17.657 3.349 1.535 0.058 +ATOM 37 CA ALA B 9 16.592 0.103 4.228 0.026 +ATOM 38 CB ALA B 9 16.288 -0.306 3.737 0.082 +ATOM 39 CA ALA B 10 19.792 0.289 6.326 0.000 +ATOM 40 CB ALA B 10 20.462 -0.049 6.109 0.148 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6918.41 ENERGY -3.00944E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.268 0.054 0.638 0.113 +ATOM 3 CA ALA A 2 3.992 -3.818 0.000 0.032 +ATOM 4 CB ALA A 2 3.641 -4.381 -0.255 0.071 +ATOM 5 CA ALA A 3 7.374 -3.758 -1.748 0.012 +ATOM 6 CB ALA A 3 7.790 -3.556 -2.412 0.011 +ATOM 7 CA ALA A 4 8.673 -1.727 1.173 0.012 +ATOM 8 CB ALA A 4 8.364 -1.184 1.670 0.006 +ATOM 9 CA ALA A 5 6.859 -3.988 3.557 0.014 +ATOM 10 CB ALA A 5 6.172 -4.233 3.442 0.040 +ATOM 11 CA ALA A 6 8.243 -6.865 1.567 0.021 +ATOM 12 CB ALA A 6 8.088 -7.015 0.872 0.030 +ATOM 13 CA ALA A 7 11.704 -5.341 1.602 0.001 +ATOM 14 CB ALA A 7 11.739 -4.882 1.075 0.027 +ATOM 15 CA ALA A 8 11.947 -5.513 5.331 0.022 +ATOM 16 CB ALA A 8 11.607 -5.086 5.849 0.017 +ATOM 17 CA ALA A 9 10.450 -9.089 5.275 0.012 +ATOM 18 CB ALA A 9 9.710 -9.151 5.334 0.041 +ATOM 19 CA ALA A 10 13.655 -10.390 3.609 0.006 +ATOM 20 CB ALA A 10 13.683 -10.718 2.949 0.045 +TER +ATOM 21 CA ALA B 1 17.264 -8.851 -0.577 0.027 +ATOM 22 CB ALA B 1 17.121 -9.527 -0.913 0.036 +ATOM 23 CA ALA B 2 14.700 -6.810 -2.358 0.037 +ATOM 24 CB ALA B 2 14.502 -6.143 -2.019 0.041 +ATOM 25 CA ALA B 3 13.900 -6.618 -6.148 0.049 +ATOM 26 CB ALA B 3 13.984 -7.067 -6.782 0.040 +ATOM 27 CA ALA B 4 11.338 -3.875 -5.554 0.014 +ATOM 28 CB ALA B 4 11.445 -3.862 -4.852 0.006 +ATOM 29 CA ALA B 5 12.562 -0.301 -5.806 0.070 +ATOM 30 CB ALA B 5 12.683 0.156 -6.365 0.024 +ATOM 31 CA ALA B 6 12.341 0.101 -2.032 0.008 +ATOM 32 CB ALA B 6 12.070 -0.175 -1.433 0.066 +ATOM 33 CA ALA B 7 15.931 -1.140 -1.652 0.088 +ATOM 34 CB ALA B 7 16.252 -1.515 -2.092 0.045 +ATOM 35 CA ALA B 8 17.327 2.426 -1.718 0.027 +ATOM 36 CB ALA B 8 16.999 2.697 -2.268 0.118 +ATOM 37 CA ALA B 9 15.002 3.235 1.210 0.028 +ATOM 38 CB ALA B 9 14.500 2.758 0.888 0.134 +ATOM 39 CA ALA B 10 16.867 1.052 3.699 0.000 +ATOM 40 CB ALA B 10 17.547 0.738 3.444 0.035 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6925.56 ENERGY -2.69790E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 3.980 -0.177 0.733 0.013 +ATOM 3 CA ALA A 2 3.968 -3.828 0.000 0.032 +ATOM 4 CB ALA A 2 3.449 -4.308 -0.306 0.079 +ATOM 5 CA ALA A 3 7.540 -3.739 -1.459 0.033 +ATOM 6 CB ALA A 3 7.703 -3.759 -2.120 0.003 +ATOM 7 CA ALA A 4 8.744 -1.613 1.392 0.002 +ATOM 8 CB ALA A 4 8.751 -0.943 1.295 0.031 +ATOM 9 CA ALA A 5 6.822 -3.741 3.846 0.006 +ATOM 10 CB ALA A 5 6.116 -3.393 3.876 0.028 +ATOM 11 CA ALA A 6 7.992 -6.901 2.185 0.037 +ATOM 12 CB ALA A 6 7.658 -7.301 1.707 0.007 +ATOM 13 CA ALA A 7 11.458 -5.493 1.727 0.027 +ATOM 14 CB ALA A 7 11.659 -4.952 1.266 0.046 +ATOM 15 CA ALA A 8 11.422 -4.441 5.364 0.010 +ATOM 16 CB ALA A 8 11.512 -3.777 5.706 0.015 +ATOM 17 CA ALA A 9 9.894 -7.778 6.431 0.010 +ATOM 18 CB ALA A 9 9.147 -7.862 6.468 0.018 +ATOM 19 CA ALA A 10 12.959 -9.727 5.314 0.038 +ATOM 20 CB ALA A 10 12.709 -10.184 4.843 0.029 +TER +ATOM 21 CA ALA B 1 16.366 -8.656 0.836 0.026 +ATOM 22 CB ALA B 1 16.617 -9.344 1.184 0.025 +ATOM 23 CA ALA B 2 13.965 -7.347 -1.732 0.003 +ATOM 24 CB ALA B 2 13.492 -6.836 -2.071 0.010 +ATOM 25 CA ALA B 3 13.601 -8.501 -5.363 0.002 +ATOM 26 CB ALA B 3 13.236 -9.132 -5.578 0.018 +ATOM 27 CA ALA B 4 11.646 -5.384 -6.254 0.058 +ATOM 28 CB ALA B 4 10.995 -5.014 -6.074 0.066 +ATOM 29 CA ALA B 5 12.124 -1.582 -6.655 0.061 +ATOM 30 CB ALA B 5 12.050 -0.940 -7.072 0.025 +ATOM 31 CA ALA B 6 11.344 -0.921 -2.983 0.005 +ATOM 32 CB ALA B 6 11.240 -1.481 -2.382 0.074 +ATOM 33 CA ALA B 7 14.468 -2.689 -1.663 0.012 +ATOM 34 CB ALA B 7 14.967 -3.185 -1.750 0.104 +ATOM 35 CA ALA B 8 16.588 0.423 -2.058 0.008 +ATOM 36 CB ALA B 8 17.102 0.916 -2.421 0.100 +ATOM 37 CA ALA B 9 13.813 2.696 -0.767 0.006 +ATOM 38 CB ALA B 9 13.121 2.420 -0.574 0.202 +ATOM 39 CA ALA B 10 15.346 2.853 2.651 0.000 +ATOM 40 CB ALA B 10 16.035 2.812 2.935 0.132 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6935.37 ENERGY -3.33420E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.397 -0.230 0.462 0.107 +ATOM 3 CA ALA A 2 4.111 -3.831 0.000 0.002 +ATOM 4 CB ALA A 2 3.492 -4.202 -0.323 0.002 +ATOM 5 CA ALA A 3 7.322 -3.868 -2.167 0.011 +ATOM 6 CB ALA A 3 7.336 -3.595 -2.842 0.082 +ATOM 7 CA ALA A 4 9.303 -2.717 0.813 0.001 +ATOM 8 CB ALA A 4 9.646 -2.124 0.634 0.008 +ATOM 9 CA ALA A 5 7.511 -5.337 2.894 0.023 +ATOM 10 CB ALA A 5 6.844 -5.576 3.140 0.009 +ATOM 11 CA ALA A 6 8.464 -7.863 0.273 0.019 +ATOM 12 CB ALA A 6 8.488 -8.119 -0.402 0.022 +ATOM 13 CA ALA A 7 11.979 -6.603 0.587 0.035 +ATOM 14 CB ALA A 7 12.145 -5.908 0.345 0.020 +ATOM 15 CA ALA A 8 11.716 -6.675 4.341 0.020 +ATOM 16 CB ALA A 8 11.203 -6.119 4.522 0.017 +ATOM 17 CA ALA A 9 10.397 -10.230 4.256 0.012 +ATOM 18 CB ALA A 9 9.665 -10.288 4.375 0.045 +ATOM 19 CA ALA A 10 13.440 -11.210 2.183 0.051 +ATOM 20 CB ALA A 10 13.761 -10.917 1.521 0.061 +TER +ATOM 21 CA ALA B 1 16.449 -10.024 -2.231 0.013 +ATOM 22 CB ALA B 1 16.557 -10.628 -2.632 0.014 +ATOM 23 CA ALA B 2 14.356 -7.762 -4.387 0.031 +ATOM 24 CB ALA B 2 14.033 -7.176 -4.047 0.033 +ATOM 25 CA ALA B 3 14.380 -6.843 -8.067 0.062 +ATOM 26 CB ALA B 3 14.732 -7.130 -8.638 0.106 +ATOM 27 CA ALA B 4 11.536 -4.280 -7.818 0.011 +ATOM 28 CB ALA B 4 11.139 -4.556 -7.279 0.058 +ATOM 29 CA ALA B 5 14.123 -1.603 -7.029 0.023 +ATOM 30 CB ALA B 5 14.095 -1.275 -7.628 0.074 +ATOM 31 CA ALA B 6 11.932 -0.590 -4.087 0.012 +ATOM 32 CB ALA B 6 11.394 -0.438 -3.537 0.144 +ATOM 33 CA ALA B 7 14.257 -2.584 -1.866 0.005 +ATOM 34 CB ALA B 7 14.715 -3.023 -2.232 0.058 +ATOM 35 CA ALA B 8 16.510 0.439 -1.511 0.030 +ATOM 36 CB ALA B 8 17.282 0.612 -1.692 0.102 +ATOM 37 CA ALA B 9 13.460 2.417 -0.287 0.056 +ATOM 38 CB ALA B 9 12.938 1.899 -0.435 0.083 +ATOM 39 CA ALA B 10 14.669 2.626 3.256 0.000 +ATOM 40 CB ALA B 10 15.314 2.375 3.508 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6944.71 ENERGY -3.31376E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.324 0.410 0.368 0.151 +ATOM 3 CA ALA A 2 3.985 -3.821 0.000 0.052 +ATOM 4 CB ALA A 2 3.442 -4.184 -0.287 0.022 +ATOM 5 CA ALA A 3 7.182 -4.022 -2.019 0.018 +ATOM 6 CB ALA A 3 7.016 -3.552 -2.606 0.176 +ATOM 7 CA ALA A 4 9.224 -3.039 1.060 0.019 +ATOM 8 CB ALA A 4 9.404 -2.555 1.609 0.058 +ATOM 9 CA ALA A 5 7.395 -5.763 2.965 0.012 +ATOM 10 CB ALA A 5 6.729 -5.521 2.944 0.017 +ATOM 11 CA ALA A 6 8.498 -8.245 0.248 0.018 +ATOM 12 CB ALA A 6 8.026 -8.170 -0.263 0.033 +ATOM 13 CA ALA A 7 12.035 -6.942 0.467 0.002 +ATOM 14 CB ALA A 7 12.067 -6.215 0.413 0.061 +ATOM 15 CA ALA A 8 12.336 -7.842 4.128 0.012 +ATOM 16 CB ALA A 8 12.192 -7.695 4.819 0.021 +ATOM 17 CA ALA A 9 11.271 -11.392 3.307 0.022 +ATOM 18 CB ALA A 9 10.732 -11.616 2.815 0.033 +ATOM 19 CA ALA A 10 14.363 -11.851 1.128 0.011 +ATOM 20 CB ALA A 10 14.241 -11.701 0.378 0.027 +TER +ATOM 21 CA ALA B 1 16.240 -11.250 -3.065 0.028 +ATOM 22 CB ALA B 1 16.620 -11.789 -3.392 0.065 +ATOM 23 CA ALA B 2 14.454 -8.137 -4.409 0.005 +ATOM 24 CB ALA B 2 14.561 -7.571 -4.004 0.042 +ATOM 25 CA ALA B 3 15.072 -7.124 -8.062 0.051 +ATOM 26 CB ALA B 3 14.937 -7.383 -8.775 0.011 +ATOM 27 CA ALA B 4 13.049 -3.975 -8.786 0.065 +ATOM 28 CB ALA B 4 12.344 -3.775 -8.763 0.111 +ATOM 29 CA ALA B 5 14.621 -0.856 -7.295 0.021 +ATOM 30 CB ALA B 5 15.114 -0.265 -7.341 0.013 +ATOM 31 CA ALA B 6 11.971 -0.668 -4.565 0.032 +ATOM 32 CB ALA B 6 11.345 -1.059 -4.557 0.038 +ATOM 33 CA ALA B 7 14.423 -2.120 -1.927 0.007 +ATOM 34 CB ALA B 7 15.092 -2.422 -1.901 0.203 +ATOM 35 CA ALA B 8 16.001 1.272 -1.369 0.013 +ATOM 36 CB ALA B 8 16.295 1.234 -2.027 0.250 +ATOM 37 CA ALA B 9 12.907 2.218 0.567 0.021 +ATOM 38 CB ALA B 9 12.431 1.793 0.851 0.060 +ATOM 39 CA ALA B 10 14.800 2.997 3.725 0.000 +ATOM 40 CB ALA B 10 15.361 2.612 4.118 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6954.71 ENERGY -2.53234E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.276 0.569 0.073 0.021 +ATOM 3 CA ALA A 2 3.872 -3.811 0.000 0.005 +ATOM 4 CB ALA A 2 3.353 -4.162 -0.354 0.019 +ATOM 5 CA ALA A 3 6.981 -3.896 -2.076 0.033 +ATOM 6 CB ALA A 3 7.250 -3.341 -2.466 0.054 +ATOM 7 CA ALA A 4 8.929 -3.061 1.096 0.013 +ATOM 8 CB ALA A 4 9.149 -2.968 1.801 0.036 +ATOM 9 CA ALA A 5 7.984 -6.497 2.528 0.055 +ATOM 10 CB ALA A 5 7.395 -6.146 2.695 0.069 +ATOM 11 CA ALA A 6 7.858 -7.963 -1.027 0.004 +ATOM 12 CB ALA A 6 7.248 -7.617 -1.296 0.010 +ATOM 13 CA ALA A 7 11.482 -6.851 -1.329 0.026 +ATOM 14 CB ALA A 7 11.602 -6.068 -1.369 0.012 +ATOM 15 CA ALA A 8 12.379 -8.656 1.906 0.031 +ATOM 16 CB ALA A 8 12.451 -8.522 2.615 0.075 +ATOM 17 CA ALA A 9 10.547 -11.737 0.710 0.029 +ATOM 18 CB ALA A 9 9.951 -11.737 0.293 0.016 +ATOM 19 CA ALA A 10 12.778 -12.022 -2.298 0.006 +ATOM 20 CB ALA A 10 12.926 -11.484 -2.823 0.010 +TER +ATOM 21 CA ALA B 1 15.915 -11.526 -6.255 0.016 +ATOM 22 CB ALA B 1 15.972 -12.121 -6.710 0.068 +ATOM 23 CA ALA B 2 14.210 -8.170 -5.803 0.038 +ATOM 24 CB ALA B 2 13.734 -7.933 -5.380 0.015 +ATOM 25 CA ALA B 3 15.958 -5.428 -7.809 0.055 +ATOM 26 CB ALA B 3 16.605 -5.650 -8.093 0.093 +ATOM 27 CA ALA B 4 14.342 -2.231 -9.022 0.013 +ATOM 28 CB ALA B 4 13.798 -1.953 -9.416 0.071 +ATOM 29 CA ALA B 5 14.330 1.223 -7.475 0.006 +ATOM 30 CB ALA B 5 14.081 1.774 -7.918 0.046 +ATOM 31 CA ALA B 6 11.689 -0.086 -5.056 0.012 +ATOM 32 CB ALA B 6 11.323 -0.313 -5.704 0.104 +ATOM 33 CA ALA B 7 14.294 -1.244 -2.582 0.015 +ATOM 34 CB ALA B 7 15.032 -1.064 -2.516 0.099 +ATOM 35 CA ALA B 8 14.912 2.308 -1.228 0.001 +ATOM 36 CB ALA B 8 14.882 2.680 -1.858 0.195 +ATOM 37 CA ALA B 9 12.160 1.798 1.350 0.004 +ATOM 38 CB ALA B 9 11.703 1.380 1.753 0.012 +ATOM 39 CA ALA B 10 14.298 3.054 4.234 0.000 +ATOM 40 CB ALA B 10 14.791 2.439 4.207 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6964.71 ENERGY -2.68239E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.240 0.473 0.381 0.022 +ATOM 3 CA ALA A 2 4.788 -3.654 0.000 0.038 +ATOM 4 CB ALA A 2 4.612 -4.224 -0.387 0.021 +ATOM 5 CA ALA A 3 7.138 -2.879 -2.844 0.019 +ATOM 6 CB ALA A 3 7.219 -2.147 -3.073 0.056 +ATOM 7 CA ALA A 4 10.050 -3.525 -0.528 0.007 +ATOM 8 CB ALA A 4 10.237 -3.076 0.015 0.102 +ATOM 9 CA ALA A 5 8.519 -6.953 0.271 0.038 +ATOM 10 CB ALA A 5 7.872 -7.183 0.594 0.033 +ATOM 11 CA ALA A 6 8.030 -7.702 -3.391 0.014 +ATOM 12 CB ALA A 6 7.560 -7.143 -3.608 0.006 +ATOM 13 CA ALA A 7 11.561 -6.511 -4.312 0.038 +ATOM 14 CB ALA A 7 11.857 -5.913 -4.135 0.058 +ATOM 15 CA ALA A 8 12.784 -8.327 -1.232 0.017 +ATOM 16 CB ALA A 8 12.798 -8.310 -0.537 0.022 +ATOM 17 CA ALA A 9 10.586 -11.312 -1.959 0.012 +ATOM 18 CB ALA A 9 9.837 -11.244 -2.090 0.042 +ATOM 19 CA ALA A 10 11.993 -11.636 -5.448 0.009 +ATOM 20 CB ALA A 10 12.172 -11.254 -6.099 0.030 +TER +ATOM 21 CA ALA B 1 16.078 -10.568 -8.368 0.009 +ATOM 22 CB ALA B 1 15.531 -11.057 -8.568 0.041 +ATOM 23 CA ALA B 2 15.617 -6.814 -8.580 0.013 +ATOM 24 CB ALA B 2 15.050 -6.519 -8.106 0.045 +ATOM 25 CA ALA B 3 17.983 -3.946 -7.705 0.115 +ATOM 26 CB ALA B 3 18.687 -3.702 -7.908 0.068 +ATOM 27 CA ALA B 4 15.355 -1.448 -8.786 0.021 +ATOM 28 CB ALA B 4 14.638 -1.560 -8.514 0.032 +ATOM 29 CA ALA B 5 14.134 2.071 -7.978 0.011 +ATOM 30 CB ALA B 5 14.004 2.645 -8.444 0.047 +ATOM 31 CA ALA B 6 11.197 0.845 -5.849 0.017 +ATOM 32 CB ALA B 6 10.591 0.849 -6.279 0.041 +ATOM 33 CA ALA B 7 13.690 -0.526 -3.328 0.027 +ATOM 34 CB ALA B 7 14.397 -0.687 -3.402 0.094 +ATOM 35 CA ALA B 8 14.630 2.993 -2.277 0.002 +ATOM 36 CB ALA B 8 14.633 3.602 -1.755 0.042 +ATOM 37 CA ALA B 9 12.089 2.851 0.566 0.018 +ATOM 38 CB ALA B 9 11.403 2.495 0.575 0.084 +ATOM 39 CA ALA B 10 14.761 2.054 3.256 0.000 +ATOM 40 CB ALA B 10 14.959 1.526 2.805 0.049 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6974.71 ENERGY -2.38964E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 3.737 0.336 0.693 0.085 +ATOM 3 CA ALA A 2 4.459 -3.701 0.000 0.027 +ATOM 4 CB ALA A 2 4.238 -4.473 -0.012 0.021 +ATOM 5 CA ALA A 3 6.228 -3.338 -3.327 0.033 +ATOM 6 CB ALA A 3 6.366 -2.752 -3.761 0.084 +ATOM 7 CA ALA A 4 9.615 -3.744 -1.503 0.014 +ATOM 8 CB ALA A 4 9.635 -3.151 -1.049 0.041 +ATOM 9 CA ALA A 5 8.200 -6.622 0.502 0.015 +ATOM 10 CB ALA A 5 7.843 -6.354 1.048 0.006 +ATOM 11 CA ALA A 6 7.239 -8.273 -2.703 0.004 +ATOM 12 CB ALA A 6 6.616 -7.982 -3.006 0.045 +ATOM 13 CA ALA A 7 10.657 -7.898 -4.162 0.014 +ATOM 14 CB ALA A 7 10.830 -7.297 -4.524 0.090 +ATOM 15 CA ALA A 8 12.147 -9.172 -0.927 0.017 +ATOM 16 CB ALA A 8 12.082 -8.505 -0.706 0.095 +ATOM 17 CA ALA A 9 9.611 -12.011 -0.856 0.004 +ATOM 18 CB ALA A 9 8.960 -12.179 -0.616 0.026 +ATOM 19 CA ALA A 10 11.041 -13.373 -4.112 0.029 +ATOM 20 CB ALA A 10 10.756 -13.098 -4.761 0.034 +TER +ATOM 21 CA ALA B 1 16.678 -12.568 -5.759 0.026 +ATOM 22 CB ALA B 1 16.780 -13.127 -6.176 0.080 +ATOM 23 CA ALA B 2 15.165 -9.221 -6.771 0.017 +ATOM 24 CB ALA B 2 14.560 -9.237 -6.471 0.012 +ATOM 25 CA ALA B 3 17.234 -6.018 -6.937 0.012 +ATOM 26 CB ALA B 3 17.901 -5.662 -7.093 0.034 +ATOM 27 CA ALA B 4 14.423 -4.049 -8.630 0.011 +ATOM 28 CB ALA B 4 13.703 -4.227 -8.652 0.011 +ATOM 29 CA ALA B 5 13.331 -0.512 -9.342 0.020 +ATOM 30 CB ALA B 5 12.699 -0.137 -9.507 0.044 +ATOM 31 CA ALA B 6 10.278 -1.551 -7.328 0.007 +ATOM 32 CB ALA B 6 9.584 -1.821 -7.538 0.058 +ATOM 33 CA ALA B 7 12.285 -1.843 -4.128 0.053 +ATOM 34 CB ALA B 7 12.906 -2.322 -4.074 0.037 +ATOM 35 CA ALA B 8 14.221 1.318 -4.928 0.014 +ATOM 36 CB ALA B 8 14.142 1.805 -5.588 0.089 +ATOM 37 CA ALA B 9 11.738 3.496 -3.069 0.074 +ATOM 38 CB ALA B 9 11.061 3.355 -3.057 0.075 +ATOM 39 CA ALA B 10 12.299 1.703 0.292 0.000 +ATOM 40 CB ALA B 10 12.861 1.466 -0.104 0.074 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6984.17 ENERGY -3.31394E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.296 0.179 0.526 0.044 +ATOM 3 CA ALA A 2 3.740 -3.802 0.000 0.073 +ATOM 4 CB ALA A 2 3.107 -3.755 0.240 0.004 +ATOM 5 CA ALA A 3 5.130 -3.790 -3.514 0.080 +ATOM 6 CB ALA A 3 5.083 -3.069 -3.719 0.064 +ATOM 7 CA ALA A 4 8.655 -3.970 -2.064 0.005 +ATOM 8 CB ALA A 4 8.744 -3.257 -1.955 0.055 +ATOM 9 CA ALA A 5 7.520 -6.674 0.324 0.015 +ATOM 10 CB ALA A 5 7.146 -6.474 0.861 0.148 +ATOM 11 CA ALA A 6 6.138 -8.438 -2.742 0.013 +ATOM 12 CB ALA A 6 5.484 -8.136 -3.008 0.022 +ATOM 13 CA ALA A 7 9.352 -7.616 -4.545 0.043 +ATOM 14 CB ALA A 7 9.575 -6.927 -4.727 0.043 +ATOM 15 CA ALA A 8 11.173 -9.404 -1.776 0.024 +ATOM 16 CB ALA A 8 11.124 -9.204 -1.099 0.027 +ATOM 17 CA ALA A 9 8.518 -12.162 -1.922 0.053 +ATOM 18 CB ALA A 9 7.841 -11.958 -1.969 0.076 +ATOM 19 CA ALA A 10 9.881 -13.296 -5.228 0.023 +ATOM 20 CB ALA A 10 10.394 -12.817 -5.474 0.038 +TER +ATOM 21 CA ALA B 1 16.821 -12.282 -4.300 0.009 +ATOM 22 CB ALA B 1 17.508 -12.327 -4.613 0.024 +ATOM 23 CA ALA B 2 14.653 -9.564 -5.912 0.003 +ATOM 24 CB ALA B 2 14.045 -9.690 -5.470 0.008 +ATOM 25 CA ALA B 3 15.423 -5.949 -6.990 0.005 +ATOM 26 CB ALA B 3 15.927 -5.633 -7.368 0.005 +ATOM 27 CA ALA B 4 12.457 -5.026 -9.314 0.022 +ATOM 28 CB ALA B 4 11.769 -4.918 -8.958 0.022 +ATOM 29 CA ALA B 5 12.238 -1.279 -10.026 0.018 +ATOM 30 CB ALA B 5 12.148 -0.710 -10.578 0.113 +ATOM 31 CA ALA B 6 9.518 -1.503 -7.371 0.006 +ATOM 32 CB ALA B 6 8.979 -1.698 -6.959 0.067 +ATOM 33 CA ALA B 7 12.147 -2.577 -4.837 0.003 +ATOM 34 CB ALA B 7 12.500 -3.161 -5.124 0.026 +ATOM 35 CA ALA B 8 13.980 0.610 -5.856 0.018 +ATOM 36 CB ALA B 8 14.736 0.633 -6.120 0.014 +ATOM 37 CA ALA B 9 10.576 2.273 -5.965 0.005 +ATOM 38 CB ALA B 9 10.308 2.087 -6.642 0.075 +ATOM 39 CA ALA B 10 10.024 2.230 -2.137 0.000 +ATOM 40 CB ALA B 10 9.997 1.584 -1.675 0.073 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 6991.74 ENERGY -3.39476E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.265 0.095 0.606 0.062 +ATOM 3 CA ALA A 2 4.309 -3.792 0.000 0.016 +ATOM 4 CB ALA A 2 4.173 -4.341 -0.548 0.085 +ATOM 5 CA ALA A 3 6.615 -3.558 -3.105 0.028 +ATOM 6 CB ALA A 3 6.620 -3.069 -3.719 0.062 +ATOM 7 CA ALA A 4 9.732 -4.029 -0.943 0.020 +ATOM 8 CB ALA A 4 9.769 -3.581 -0.331 0.070 +ATOM 9 CA ALA A 5 7.882 -6.715 1.085 0.030 +ATOM 10 CB ALA A 5 7.536 -6.614 1.746 0.022 +ATOM 11 CA ALA A 6 6.639 -8.284 -2.138 0.019 +ATOM 12 CB ALA A 6 6.151 -7.915 -2.512 0.081 +ATOM 13 CA ALA A 7 10.176 -8.095 -3.542 0.007 +ATOM 14 CB ALA A 7 10.519 -7.409 -3.633 0.001 +ATOM 15 CA ALA A 8 11.482 -9.203 -0.146 0.003 +ATOM 16 CB ALA A 8 11.299 -8.713 0.375 0.020 +ATOM 17 CA ALA A 9 9.382 -12.379 -0.536 0.005 +ATOM 18 CB ALA A 9 8.946 -11.975 -0.135 0.037 +ATOM 19 CA ALA A 10 10.334 -12.813 -4.166 0.028 +ATOM 20 CB ALA A 10 10.385 -12.390 -4.794 0.016 +TER +ATOM 21 CA ALA B 1 16.939 -11.977 -2.527 0.027 +ATOM 22 CB ALA B 1 17.645 -12.155 -2.470 0.019 +ATOM 23 CA ALA B 2 15.419 -10.255 -5.541 0.026 +ATOM 24 CB ALA B 2 14.687 -10.346 -5.380 0.018 +ATOM 25 CA ALA B 3 16.142 -6.779 -6.768 0.010 +ATOM 26 CB ALA B 3 16.877 -6.656 -6.748 0.012 +ATOM 27 CA ALA B 4 13.634 -5.850 -9.399 0.011 +ATOM 28 CB ALA B 4 13.118 -6.342 -9.370 0.044 +ATOM 29 CA ALA B 5 12.720 -2.259 -10.179 0.029 +ATOM 30 CB ALA B 5 12.458 -1.781 -10.631 0.051 +ATOM 31 CA ALA B 6 10.179 -2.597 -7.395 0.002 +ATOM 32 CB ALA B 6 9.570 -3.074 -7.405 0.096 +ATOM 33 CA ALA B 7 12.922 -2.382 -4.711 0.020 +ATOM 34 CB ALA B 7 13.354 -2.909 -4.418 0.045 +ATOM 35 CA ALA B 8 14.973 0.348 -6.363 0.010 +ATOM 36 CB ALA B 8 15.400 0.173 -6.989 0.101 +ATOM 37 CA ALA B 9 12.013 2.704 -6.061 0.048 +ATOM 38 CB ALA B 9 11.359 2.623 -6.355 0.014 +ATOM 39 CA ALA B 10 10.555 1.106 -2.921 0.000 +ATOM 40 CB ALA B 10 10.853 0.693 -2.346 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7001.74 ENERGY -3.25808E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.548 -0.076 0.083 0.077 +ATOM 3 CA ALA A 2 3.583 -3.800 0.000 0.016 +ATOM 4 CB ALA A 2 2.983 -4.196 -0.122 0.011 +ATOM 5 CA ALA A 3 6.346 -4.055 -2.590 0.036 +ATOM 6 CB ALA A 3 6.384 -3.567 -3.056 0.133 +ATOM 7 CA ALA A 4 8.871 -4.324 0.242 0.035 +ATOM 8 CB ALA A 4 9.242 -3.781 0.693 0.037 +ATOM 9 CA ALA A 5 6.687 -7.119 1.545 0.001 +ATOM 10 CB ALA A 5 6.216 -7.549 1.855 0.059 +ATOM 11 CA ALA A 6 6.659 -8.853 -1.837 0.005 +ATOM 12 CB ALA A 6 6.398 -8.210 -2.167 0.015 +ATOM 13 CA ALA A 7 10.299 -7.818 -2.367 0.007 +ATOM 14 CB ALA A 7 10.514 -7.115 -2.374 0.081 +ATOM 15 CA ALA A 8 11.185 -9.424 1.019 0.032 +ATOM 16 CB ALA A 8 11.420 -9.110 1.606 0.035 +ATOM 17 CA ALA A 9 8.654 -12.177 0.388 0.044 +ATOM 18 CB ALA A 9 7.912 -12.063 0.214 0.068 +ATOM 19 CA ALA A 10 10.218 -13.028 -2.979 0.010 +ATOM 20 CB ALA A 10 10.173 -12.568 -3.576 0.058 +TER +ATOM 21 CA ALA B 1 15.791 -11.915 -1.341 0.022 +ATOM 22 CB ALA B 1 16.482 -12.171 -1.543 0.026 +ATOM 23 CA ALA B 2 14.598 -10.974 -4.738 0.036 +ATOM 24 CB ALA B 2 14.022 -11.303 -5.108 0.010 +ATOM 25 CA ALA B 3 15.311 -7.432 -5.977 0.000 +ATOM 26 CB ALA B 3 15.957 -7.109 -5.694 0.026 +ATOM 27 CA ALA B 4 13.341 -7.106 -9.275 0.004 +ATOM 28 CB ALA B 4 12.712 -7.630 -9.373 0.002 +ATOM 29 CA ALA B 5 12.581 -3.549 -10.450 0.017 +ATOM 30 CB ALA B 5 12.030 -3.143 -10.829 0.072 +ATOM 31 CA ALA B 6 9.866 -3.401 -7.841 0.031 +ATOM 32 CB ALA B 6 9.454 -3.977 -8.011 0.093 +ATOM 33 CA ALA B 7 12.473 -3.235 -5.026 0.008 +ATOM 34 CB ALA B 7 12.924 -3.821 -5.076 0.020 +ATOM 35 CA ALA B 8 14.013 -0.380 -6.940 0.040 +ATOM 36 CB ALA B 8 14.457 -0.700 -7.364 0.030 +ATOM 37 CA ALA B 9 10.900 1.675 -6.201 0.010 +ATOM 38 CB ALA B 9 10.382 1.206 -6.548 0.023 +ATOM 39 CA ALA B 10 11.769 1.885 -2.498 0.000 +ATOM 40 CB ALA B 10 12.035 1.214 -2.238 0.133 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7011.74 ENERGY -2.31283E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.040 +ATOM 2 CB ALA A 1 4.297 0.393 0.379 0.026 +ATOM 3 CA ALA A 2 4.494 -3.748 0.000 0.042 +ATOM 4 CB ALA A 2 4.129 -4.407 -0.120 0.150 +ATOM 5 CA ALA A 3 7.091 -3.431 -2.744 0.034 +ATOM 6 CB ALA A 3 7.539 -2.849 -2.887 0.161 +ATOM 7 CA ALA A 4 9.785 -4.020 -0.059 0.006 +ATOM 8 CB ALA A 4 10.245 -3.518 0.309 0.006 +ATOM 9 CA ALA A 5 7.544 -6.611 1.500 0.032 +ATOM 10 CB ALA A 5 6.952 -6.413 1.919 0.020 +ATOM 11 CA ALA A 6 7.784 -8.853 -1.580 0.007 +ATOM 12 CB ALA A 6 7.602 -8.601 -2.213 0.040 +ATOM 13 CA ALA A 7 11.547 -8.329 -1.769 0.005 +ATOM 14 CB ALA A 7 11.830 -7.620 -1.813 0.021 +ATOM 15 CA ALA A 8 12.049 -10.031 1.640 0.014 +ATOM 16 CB ALA A 8 12.072 -9.498 2.152 0.075 +ATOM 17 CA ALA A 9 9.609 -12.789 0.847 0.030 +ATOM 18 CB ALA A 9 9.159 -13.137 0.425 0.050 +ATOM 19 CA ALA A 10 11.824 -13.890 -2.125 0.051 +ATOM 20 CB ALA A 10 12.178 -13.740 -2.724 0.010 +TER +ATOM 21 CA ALA B 1 17.247 -10.829 -0.692 0.028 +ATOM 22 CB ALA B 1 17.887 -10.572 -0.301 0.053 +ATOM 23 CA ALA B 2 16.611 -11.398 -4.386 0.015 +ATOM 24 CB ALA B 2 16.398 -12.061 -4.465 0.020 +ATOM 25 CA ALA B 3 16.238 -8.287 -6.521 0.036 +ATOM 26 CB ALA B 3 16.756 -7.771 -6.576 0.066 +ATOM 27 CA ALA B 4 14.340 -7.738 -9.857 0.005 +ATOM 28 CB ALA B 4 13.925 -8.363 -10.163 0.036 +ATOM 29 CA ALA B 5 13.429 -4.215 -10.776 0.011 +ATOM 30 CB ALA B 5 13.772 -4.449 -11.384 0.013 +ATOM 31 CA ALA B 6 10.633 -4.360 -8.204 0.009 +ATOM 32 CB ALA B 6 9.970 -4.778 -8.026 0.051 +ATOM 33 CA ALA B 7 12.978 -4.173 -5.240 0.020 +ATOM 34 CB ALA B 7 13.142 -4.950 -5.142 0.015 +ATOM 35 CA ALA B 8 14.877 -1.308 -6.837 0.016 +ATOM 36 CB ALA B 8 15.579 -1.285 -7.244 0.039 +ATOM 37 CA ALA B 9 11.926 1.133 -6.728 0.025 +ATOM 38 CB ALA B 9 11.513 0.563 -7.122 0.053 +ATOM 39 CA ALA B 10 12.786 2.656 -3.362 0.000 +ATOM 40 CB ALA B 10 13.328 2.216 -3.530 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7021.74 ENERGY -2.62793E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.424 0.132 0.268 0.039 +ATOM 3 CA ALA A 2 3.748 -3.771 0.000 0.016 +ATOM 4 CB ALA A 2 3.144 -3.865 0.460 0.023 +ATOM 5 CA ALA A 3 6.120 -3.774 -2.901 0.049 +ATOM 6 CB ALA A 3 6.562 -3.457 -3.310 0.051 +ATOM 7 CA ALA A 4 9.039 -3.749 -0.360 0.023 +ATOM 8 CB ALA A 4 9.577 -3.261 -0.258 0.011 +ATOM 9 CA ALA A 5 7.113 -6.150 1.788 0.058 +ATOM 10 CB ALA A 5 6.810 -5.504 2.128 0.009 +ATOM 11 CA ALA A 6 6.781 -8.622 -1.087 0.024 +ATOM 12 CB ALA A 6 6.420 -8.604 -1.737 0.029 +ATOM 13 CA ALA A 7 10.612 -8.418 -1.612 0.052 +ATOM 14 CB ALA A 7 10.975 -7.843 -1.858 0.003 +ATOM 15 CA ALA A 8 11.021 -9.637 1.941 0.005 +ATOM 16 CB ALA A 8 11.177 -9.171 2.481 0.009 +ATOM 17 CA ALA A 9 8.954 -12.672 0.886 0.013 +ATOM 18 CB ALA A 9 8.473 -12.794 0.308 0.042 +ATOM 19 CA ALA A 10 11.685 -13.864 -1.542 0.026 +ATOM 20 CB ALA A 10 11.954 -13.426 -2.053 0.011 +TER +ATOM 21 CA ALA B 1 17.477 -9.545 -0.050 0.032 +ATOM 22 CB ALA B 1 18.124 -9.472 -0.532 0.004 +ATOM 23 CA ALA B 2 16.250 -10.865 -3.409 0.001 +ATOM 24 CB ALA B 2 15.845 -11.450 -3.497 0.011 +ATOM 25 CA ALA B 3 15.384 -8.411 -6.240 0.010 +ATOM 26 CB ALA B 3 16.090 -8.072 -6.255 0.069 +ATOM 27 CA ALA B 4 13.553 -8.332 -9.596 0.011 +ATOM 28 CB ALA B 4 13.225 -8.939 -9.812 0.037 +ATOM 29 CA ALA B 5 12.994 -4.846 -10.875 0.004 +ATOM 30 CB ALA B 5 12.777 -4.663 -11.675 0.093 +ATOM 31 CA ALA B 6 9.978 -4.600 -8.620 0.029 +ATOM 32 CB ALA B 6 9.460 -5.034 -8.261 0.105 +ATOM 33 CA ALA B 7 12.138 -4.291 -5.476 0.011 +ATOM 34 CB ALA B 7 12.431 -4.801 -5.082 0.030 +ATOM 35 CA ALA B 8 14.432 -1.959 -7.346 0.023 +ATOM 36 CB ALA B 8 15.110 -2.091 -7.650 0.169 +ATOM 37 CA ALA B 9 11.605 0.401 -8.029 0.032 +ATOM 38 CB ALA B 9 11.174 -0.095 -8.385 0.116 +ATOM 39 CA ALA B 10 11.635 1.170 -4.277 0.000 +ATOM 40 CB ALA B 10 12.214 1.159 -3.857 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7028.61 ENERGY -2.51828E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 3.982 0.537 0.466 0.017 +ATOM 3 CA ALA A 2 3.753 -3.770 0.000 0.015 +ATOM 4 CB ALA A 2 2.988 -4.106 -0.069 0.005 +ATOM 5 CA ALA A 3 6.049 -3.902 -3.025 0.016 +ATOM 6 CB ALA A 3 5.812 -3.313 -3.454 0.018 +ATOM 7 CA ALA A 4 8.922 -3.824 -0.525 0.006 +ATOM 8 CB ALA A 4 9.073 -3.166 -0.361 0.016 +ATOM 9 CA ALA A 5 7.413 -6.664 1.437 0.007 +ATOM 10 CB ALA A 5 6.846 -6.975 1.850 0.019 +ATOM 11 CA ALA A 6 6.403 -8.361 -1.811 0.020 +ATOM 12 CB ALA A 6 5.939 -7.886 -1.721 0.049 +ATOM 13 CA ALA A 7 10.139 -8.212 -2.840 0.018 +ATOM 14 CB ALA A 7 10.306 -7.715 -3.355 0.091 +ATOM 15 CA ALA A 8 11.390 -9.586 0.509 0.010 +ATOM 16 CB ALA A 8 11.041 -9.205 0.976 0.037 +ATOM 17 CA ALA A 9 9.086 -12.526 -0.039 0.002 +ATOM 18 CB ALA A 9 8.365 -12.353 -0.166 0.055 +ATOM 19 CA ALA A 10 11.483 -13.823 -2.636 0.021 +ATOM 20 CB ALA A 10 11.778 -13.547 -3.288 0.009 +TER +ATOM 21 CA ALA B 1 17.946 -9.962 -1.064 0.030 +ATOM 22 CB ALA B 1 18.668 -10.072 -0.876 0.083 +ATOM 23 CA ALA B 2 16.041 -10.000 -4.390 0.033 +ATOM 24 CB ALA B 2 15.476 -10.316 -4.234 0.041 +ATOM 25 CA ALA B 3 15.765 -6.943 -6.526 0.004 +ATOM 26 CB ALA B 3 16.449 -6.653 -6.624 0.064 +ATOM 27 CA ALA B 4 13.440 -7.035 -9.492 0.016 +ATOM 28 CB ALA B 4 12.822 -7.398 -9.282 0.115 +ATOM 29 CA ALA B 5 12.563 -3.729 -11.273 0.020 +ATOM 30 CB ALA B 5 12.678 -3.535 -12.019 0.054 +ATOM 31 CA ALA B 6 9.707 -2.985 -8.906 0.011 +ATOM 32 CB ALA B 6 9.589 -3.659 -8.622 0.146 +ATOM 33 CA ALA B 7 11.991 -3.559 -5.925 0.033 +ATOM 34 CB ALA B 7 12.646 -3.954 -6.019 0.003 +ATOM 35 CA ALA B 8 14.409 -1.197 -7.518 0.022 +ATOM 36 CB ALA B 8 14.973 -1.340 -8.059 0.079 +ATOM 37 CA ALA B 9 11.691 1.396 -8.184 0.028 +ATOM 38 CB ALA B 9 11.065 1.189 -8.618 0.021 +ATOM 39 CA ALA B 10 10.908 1.443 -4.428 0.000 +ATOM 40 CB ALA B 10 11.237 1.166 -3.861 0.032 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7038.61 ENERGY -2.89611E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.302 0.122 0.531 0.011 +ATOM 3 CA ALA A 2 3.875 -3.795 0.000 0.012 +ATOM 4 CB ALA A 2 3.628 -4.484 -0.232 0.058 +ATOM 5 CA ALA A 3 5.347 -3.824 -3.484 0.009 +ATOM 6 CB ALA A 3 5.567 -3.335 -3.970 0.022 +ATOM 7 CA ALA A 4 8.724 -3.953 -1.577 0.001 +ATOM 8 CB ALA A 4 8.999 -3.905 -0.955 0.019 +ATOM 9 CA ALA A 5 7.602 -7.159 0.176 0.004 +ATOM 10 CB ALA A 5 6.985 -7.165 0.457 0.027 +ATOM 11 CA ALA A 6 6.526 -8.593 -3.077 0.011 +ATOM 12 CB ALA A 6 5.857 -8.146 -3.156 0.023 +ATOM 13 CA ALA A 7 9.882 -7.359 -4.507 0.020 +ATOM 14 CB ALA A 7 10.006 -6.747 -4.866 0.092 +ATOM 15 CA ALA A 8 11.645 -8.722 -1.437 0.007 +ATOM 16 CB ALA A 8 11.498 -7.999 -1.105 0.011 +ATOM 17 CA ALA A 9 9.608 -11.924 -1.450 0.007 +ATOM 18 CB ALA A 9 8.912 -11.866 -1.607 0.022 +ATOM 19 CA ALA A 10 11.325 -13.140 -4.647 0.014 +ATOM 20 CB ALA A 10 10.966 -13.216 -5.285 0.009 +TER +ATOM 21 CA ALA B 1 17.947 -10.612 -3.055 0.024 +ATOM 22 CB ALA B 1 18.479 -10.747 -3.584 0.060 +ATOM 23 CA ALA B 2 15.448 -8.546 -5.005 0.017 +ATOM 24 CB ALA B 2 14.976 -8.100 -4.702 0.039 +ATOM 25 CA ALA B 3 16.570 -5.501 -6.902 0.004 +ATOM 26 CB ALA B 3 17.284 -5.486 -7.132 0.151 +ATOM 27 CA ALA B 4 13.818 -5.117 -9.499 0.034 +ATOM 28 CB ALA B 4 13.235 -5.438 -9.356 0.026 +ATOM 29 CA ALA B 5 12.552 -1.903 -11.032 0.059 +ATOM 30 CB ALA B 5 12.998 -2.164 -11.651 0.001 +ATOM 31 CA ALA B 6 9.478 -2.170 -8.871 0.030 +ATOM 32 CB ALA B 6 8.990 -2.777 -8.819 0.028 +ATOM 33 CA ALA B 7 11.797 -1.911 -5.787 0.016 +ATOM 34 CB ALA B 7 12.064 -2.568 -5.884 0.018 +ATOM 35 CA ALA B 8 14.066 0.534 -7.510 0.064 +ATOM 36 CB ALA B 8 14.516 -0.024 -7.774 0.003 +ATOM 37 CA ALA B 9 11.288 2.947 -8.599 0.049 +ATOM 38 CB ALA B 9 10.627 2.846 -8.960 0.025 +ATOM 39 CA ALA B 10 11.402 4.756 -5.243 0.000 +ATOM 40 CB ALA B 10 11.881 4.908 -4.677 0.235 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7048.61 ENERGY -3.60702E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 4.341 0.261 0.481 0.008 +ATOM 3 CA ALA A 2 3.651 -3.791 0.000 0.017 +ATOM 4 CB ALA A 2 3.200 -4.287 0.205 0.042 +ATOM 5 CA ALA A 3 5.117 -4.169 -3.478 0.017 +ATOM 6 CB ALA A 3 5.255 -3.626 -3.936 0.043 +ATOM 7 CA ALA A 4 8.629 -3.281 -2.195 0.020 +ATOM 8 CB ALA A 4 8.836 -2.586 -2.017 0.014 +ATOM 9 CA ALA A 5 7.938 -5.600 0.781 0.014 +ATOM 10 CB ALA A 5 7.532 -5.960 1.337 0.055 +ATOM 11 CA ALA A 6 6.791 -8.421 -1.566 0.011 +ATOM 12 CB ALA A 6 6.152 -8.486 -1.911 0.081 +ATOM 13 CA ALA A 7 9.881 -7.909 -3.728 0.044 +ATOM 14 CB ALA A 7 10.100 -7.550 -4.348 0.004 +ATOM 15 CA ALA A 8 11.849 -8.005 -0.483 0.025 +ATOM 16 CB ALA A 8 11.785 -7.814 0.239 0.010 +ATOM 17 CA ALA A 9 10.743 -11.545 0.163 0.014 +ATOM 18 CB ALA A 9 10.066 -11.861 0.142 0.012 +ATOM 19 CA ALA A 10 12.354 -12.755 -3.007 0.014 +ATOM 20 CB ALA A 10 12.174 -12.295 -3.585 0.085 +TER +ATOM 21 CA ALA B 1 17.622 -11.030 -1.385 0.016 +ATOM 22 CB ALA B 1 18.327 -11.137 -1.480 0.079 +ATOM 23 CA ALA B 2 16.031 -9.110 -4.240 0.011 +ATOM 24 CB ALA B 2 15.394 -8.832 -4.224 0.112 +ATOM 25 CA ALA B 3 17.231 -5.926 -5.988 0.014 +ATOM 26 CB ALA B 3 17.641 -5.887 -6.534 0.151 +ATOM 27 CA ALA B 4 14.348 -5.908 -8.449 0.049 +ATOM 28 CB ALA B 4 13.812 -6.225 -8.017 0.050 +ATOM 29 CA ALA B 5 12.417 -3.460 -10.581 0.005 +ATOM 30 CB ALA B 5 12.579 -3.478 -11.320 0.040 +ATOM 31 CA ALA B 6 9.619 -3.285 -7.975 0.008 +ATOM 32 CB ALA B 6 9.495 -3.853 -7.467 0.097 +ATOM 33 CA ALA B 7 11.892 -1.206 -5.660 0.013 +ATOM 34 CB ALA B 7 12.615 -1.157 -5.320 0.135 +ATOM 35 CA ALA B 8 13.572 0.592 -8.554 0.005 +ATOM 36 CB ALA B 8 13.603 0.185 -9.201 0.034 +ATOM 37 CA ALA B 9 10.519 2.751 -8.997 0.015 +ATOM 38 CB ALA B 9 9.966 2.525 -8.570 0.119 +ATOM 39 CA ALA B 10 12.652 5.963 -9.201 0.000 +ATOM 40 CB ALA B 10 13.134 5.472 -9.156 0.152 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7058.61 ENERGY -2.71333E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.430 0.334 0.297 0.030 +ATOM 3 CA ALA A 2 3.960 -3.797 0.000 0.005 +ATOM 4 CB ALA A 2 3.919 -4.502 -0.085 0.014 +ATOM 5 CA ALA A 3 5.471 -3.851 -3.417 0.008 +ATOM 6 CB ALA A 3 5.429 -3.295 -3.976 0.073 +ATOM 7 CA ALA A 4 8.880 -2.570 -2.299 0.007 +ATOM 8 CB ALA A 4 8.501 -1.874 -2.035 0.046 +ATOM 9 CA ALA A 5 8.519 -5.213 0.466 0.003 +ATOM 10 CB ALA A 5 8.107 -4.713 0.760 0.048 +ATOM 11 CA ALA A 6 8.033 -7.934 -2.191 0.019 +ATOM 12 CB ALA A 6 7.570 -8.306 -2.663 0.066 +ATOM 13 CA ALA A 7 10.996 -6.516 -4.100 0.001 +ATOM 14 CB ALA A 7 11.213 -6.017 -4.661 0.133 +ATOM 15 CA ALA A 8 13.282 -7.250 -1.131 0.017 +ATOM 16 CB ALA A 8 13.273 -6.973 -0.443 0.013 +ATOM 17 CA ALA A 9 11.775 -10.772 -0.907 0.006 +ATOM 18 CB ALA A 9 11.172 -10.410 -0.735 0.015 +ATOM 19 CA ALA A 10 13.495 -11.880 -4.149 0.027 +ATOM 20 CB ALA A 10 13.005 -11.531 -4.609 0.030 +TER +ATOM 21 CA ALA B 1 18.827 -9.880 -1.914 0.018 +ATOM 22 CB ALA B 1 19.526 -9.782 -2.122 0.021 +ATOM 23 CA ALA B 2 17.069 -8.420 -4.914 0.010 +ATOM 24 CB ALA B 2 16.305 -8.505 -4.812 0.112 +ATOM 25 CA ALA B 3 17.396 -4.835 -6.015 0.029 +ATOM 26 CB ALA B 3 18.078 -4.516 -6.134 0.023 +ATOM 27 CA ALA B 4 14.402 -5.027 -8.311 0.039 +ATOM 28 CB ALA B 4 14.341 -5.551 -7.802 0.032 +ATOM 29 CA ALA B 5 12.659 -2.073 -9.942 0.026 +ATOM 30 CB ALA B 5 12.229 -2.220 -10.495 0.069 +ATOM 31 CA ALA B 6 10.666 -1.369 -6.867 0.040 +ATOM 32 CB ALA B 6 10.352 -1.803 -6.402 0.021 +ATOM 33 CA ALA B 7 13.469 0.898 -5.748 0.024 +ATOM 34 CB ALA B 7 14.118 0.660 -5.597 0.199 +ATOM 35 CA ALA B 8 13.649 2.409 -9.232 0.013 +ATOM 36 CB ALA B 8 14.020 2.033 -9.672 0.109 +ATOM 37 CA ALA B 9 10.866 4.917 -8.512 0.011 +ATOM 38 CB ALA B 9 10.571 4.990 -7.777 0.034 +ATOM 39 CA ALA B 10 13.267 7.759 -8.975 0.000 +ATOM 40 CB ALA B 10 13.694 8.211 -9.329 0.024 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7067.56 ENERGY -3.22607E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.410 0.031 0.478 0.006 +ATOM 3 CA ALA A 2 3.863 -3.795 0.000 0.019 +ATOM 4 CB ALA A 2 3.262 -4.186 0.216 0.138 +ATOM 5 CA ALA A 3 5.531 -3.795 -3.500 0.013 +ATOM 6 CB ALA A 3 5.326 -3.519 -4.136 0.026 +ATOM 7 CA ALA A 4 8.610 -2.174 -2.086 0.034 +ATOM 8 CB ALA A 4 9.116 -1.719 -1.808 0.078 +ATOM 9 CA ALA A 5 8.893 -4.953 0.346 0.029 +ATOM 10 CB ALA A 5 8.549 -5.226 0.906 0.025 +ATOM 11 CA ALA A 6 8.145 -7.339 -2.515 0.026 +ATOM 12 CB ALA A 6 7.468 -7.413 -2.825 0.017 +ATOM 13 CA ALA A 7 10.971 -5.797 -4.571 0.027 +ATOM 14 CB ALA A 7 10.815 -5.110 -4.378 0.060 +ATOM 15 CA ALA A 8 13.251 -6.293 -1.508 0.007 +ATOM 16 CB ALA A 8 13.094 -5.806 -1.000 0.061 +ATOM 17 CA ALA A 9 11.729 -9.775 -0.981 0.010 +ATOM 18 CB ALA A 9 11.011 -9.734 -0.728 0.051 +ATOM 19 CA ALA A 10 12.633 -10.878 -4.453 0.001 +ATOM 20 CB ALA A 10 12.411 -10.210 -4.818 0.054 +TER +ATOM 21 CA ALA B 1 20.191 -8.946 -2.313 0.020 +ATOM 22 CB ALA B 1 20.847 -8.873 -2.580 0.027 +ATOM 23 CA ALA B 2 17.626 -7.068 -4.430 0.025 +ATOM 24 CB ALA B 2 16.980 -7.291 -4.137 0.061 +ATOM 25 CA ALA B 3 16.726 -3.615 -5.689 0.010 +ATOM 26 CB ALA B 3 17.215 -3.198 -5.940 0.051 +ATOM 27 CA ALA B 4 13.690 -3.450 -7.935 0.036 +ATOM 28 CB ALA B 4 13.332 -4.162 -7.953 0.104 +ATOM 29 CA ALA B 5 11.917 -0.524 -9.539 0.056 +ATOM 30 CB ALA B 5 11.966 -0.840 -10.247 0.021 +ATOM 31 CA ALA B 6 11.136 1.071 -6.195 0.017 +ATOM 32 CB ALA B 6 11.248 0.512 -5.780 0.130 +ATOM 33 CA ALA B 7 14.416 2.989 -6.188 0.050 +ATOM 34 CB ALA B 7 14.695 2.281 -5.961 0.016 +ATOM 35 CA ALA B 8 13.802 4.285 -9.688 0.033 +ATOM 36 CB ALA B 8 14.081 3.643 -9.970 0.020 +ATOM 37 CA ALA B 9 10.836 6.352 -8.462 0.063 +ATOM 38 CB ALA B 9 10.234 6.044 -8.349 0.062 +ATOM 39 CA ALA B 10 13.050 8.397 -6.070 0.000 +ATOM 40 CB ALA B 10 13.680 8.093 -5.953 0.057 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7077.56 ENERGY -2.36918E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.037 +ATOM 2 CB ALA A 1 4.404 -0.137 0.387 0.016 +ATOM 3 CA ALA A 2 3.951 -3.767 0.000 0.018 +ATOM 4 CB ALA A 2 3.377 -4.196 -0.325 0.155 +ATOM 5 CA ALA A 3 5.619 -3.831 -3.396 0.034 +ATOM 6 CB ALA A 3 5.085 -3.705 -3.996 0.065 +ATOM 7 CA ALA A 4 8.913 -2.448 -2.050 0.009 +ATOM 8 CB ALA A 4 9.517 -2.047 -1.810 0.015 +ATOM 9 CA ALA A 5 8.672 -4.899 0.871 0.003 +ATOM 10 CB ALA A 5 8.055 -4.899 1.303 0.007 +ATOM 11 CA ALA A 6 7.596 -7.701 -1.364 0.019 +ATOM 12 CB ALA A 6 6.901 -7.548 -1.429 0.223 +ATOM 13 CA ALA A 7 10.370 -6.622 -3.767 0.007 +ATOM 14 CB ALA A 7 9.876 -6.110 -3.902 0.039 +ATOM 15 CA ALA A 8 12.834 -5.967 -0.946 0.015 +ATOM 16 CB ALA A 8 12.578 -5.472 -0.539 0.063 +ATOM 17 CA ALA A 9 12.735 -9.484 0.315 0.023 +ATOM 18 CB ALA A 9 12.029 -9.881 0.441 0.050 +ATOM 19 CA ALA A 10 13.697 -10.940 -3.052 0.015 +ATOM 20 CB ALA A 10 13.591 -10.471 -3.645 0.046 +TER +ATOM 21 CA ALA B 1 20.738 -8.118 -2.049 0.008 +ATOM 22 CB ALA B 1 21.383 -8.260 -2.337 0.021 +ATOM 23 CA ALA B 2 17.826 -6.998 -4.328 0.003 +ATOM 24 CB ALA B 2 17.190 -7.401 -4.265 0.039 +ATOM 25 CA ALA B 3 16.986 -3.694 -6.040 0.005 +ATOM 26 CB ALA B 3 17.548 -3.306 -6.252 0.079 +ATOM 27 CA ALA B 4 13.550 -3.093 -7.580 0.042 +ATOM 28 CB ALA B 4 13.469 -3.039 -6.901 0.034 +ATOM 29 CA ALA B 5 12.005 -0.575 -9.918 0.021 +ATOM 30 CB ALA B 5 11.510 -0.592 -10.432 0.030 +ATOM 31 CA ALA B 6 12.067 1.194 -6.551 0.008 +ATOM 32 CB ALA B 6 11.977 0.599 -6.090 0.101 +ATOM 33 CA ALA B 7 15.518 2.713 -7.128 0.007 +ATOM 34 CB ALA B 7 15.813 2.025 -6.997 0.010 +ATOM 35 CA ALA B 8 14.354 3.763 -10.667 0.014 +ATOM 36 CB ALA B 8 14.297 3.893 -11.368 0.017 +ATOM 37 CA ALA B 9 11.124 5.055 -9.057 0.006 +ATOM 38 CB ALA B 9 10.522 4.691 -8.676 0.051 +ATOM 39 CA ALA B 10 12.929 8.041 -7.605 0.000 +ATOM 40 CB ALA B 10 13.512 7.740 -7.535 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7087.56 ENERGY -3.36054E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.224 0.390 0.434 0.042 +ATOM 3 CA ALA A 2 4.022 -3.836 0.000 0.001 +ATOM 4 CB ALA A 2 3.407 -4.244 0.026 0.082 +ATOM 5 CA ALA A 3 5.519 -3.959 -3.514 0.033 +ATOM 6 CB ALA A 3 5.089 -3.516 -3.954 0.042 +ATOM 7 CA ALA A 4 9.017 -3.310 -2.171 0.019 +ATOM 8 CB ALA A 4 9.466 -2.695 -1.944 0.018 +ATOM 9 CA ALA A 5 8.347 -5.974 0.458 0.009 +ATOM 10 CB ALA A 5 7.869 -6.131 1.059 0.048 +ATOM 11 CA ALA A 6 8.614 -8.498 -2.365 0.096 +ATOM 12 CB ALA A 6 8.267 -8.782 -2.904 0.028 +ATOM 13 CA ALA A 7 11.443 -6.461 -3.952 0.048 +ATOM 14 CB ALA A 7 11.877 -5.772 -3.852 0.079 +ATOM 15 CA ALA A 8 13.648 -7.317 -0.995 0.020 +ATOM 16 CB ALA A 8 13.618 -6.929 -0.389 0.021 +ATOM 17 CA ALA A 9 12.632 -10.955 -1.060 0.002 +ATOM 18 CB ALA A 9 12.032 -11.260 -1.282 0.030 +ATOM 19 CA ALA A 10 13.909 -11.148 -4.606 0.023 +ATOM 20 CB ALA A 10 13.746 -10.444 -4.977 0.059 +TER +ATOM 21 CA ALA B 1 20.922 -7.970 -3.763 0.006 +ATOM 22 CB ALA B 1 21.381 -7.719 -4.284 0.020 +ATOM 23 CA ALA B 2 17.767 -6.309 -5.189 0.030 +ATOM 24 CB ALA B 2 17.052 -6.441 -4.992 0.055 +ATOM 25 CA ALA B 3 16.796 -2.641 -5.929 0.006 +ATOM 26 CB ALA B 3 17.370 -2.580 -6.394 0.157 +ATOM 27 CA ALA B 4 13.268 -2.558 -7.299 0.026 +ATOM 28 CB ALA B 4 13.037 -3.227 -7.032 0.003 +ATOM 29 CA ALA B 5 11.763 0.899 -7.787 0.042 +ATOM 30 CB ALA B 5 11.128 1.030 -8.060 0.033 +ATOM 31 CA ALA B 6 11.738 1.543 -4.029 0.021 +ATOM 32 CB ALA B 6 11.718 0.802 -3.796 0.049 +ATOM 33 CA ALA B 7 15.344 2.966 -4.119 0.017 +ATOM 34 CB ALA B 7 16.105 2.894 -4.152 0.125 +ATOM 35 CA ALA B 8 14.201 5.219 -6.953 0.010 +ATOM 36 CB ALA B 8 14.229 5.107 -7.645 0.049 +ATOM 37 CA ALA B 9 11.341 6.493 -4.885 0.017 +ATOM 38 CB ALA B 9 10.700 6.092 -4.892 0.048 +ATOM 39 CA ALA B 10 13.557 8.703 -2.598 0.000 +ATOM 40 CB ALA B 10 14.149 8.198 -2.532 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7094.97 ENERGY -2.71023E+01 +HELIX 1 H1 ALA 5 D 11 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.256 0.277 0.564 0.023 +ATOM 3 CA ALA A 2 4.100 -3.718 0.000 0.007 +ATOM 4 CB ALA A 2 3.903 -4.264 0.414 0.103 +ATOM 5 CA ALA A 3 5.890 -3.599 -3.336 0.023 +ATOM 6 CB ALA A 3 5.888 -3.192 -3.969 0.020 +ATOM 7 CA ALA A 4 8.874 -2.686 -1.302 0.004 +ATOM 8 CB ALA A 4 8.497 -2.190 -0.903 0.048 +ATOM 9 CA ALA A 5 9.211 -6.385 -0.547 0.027 +ATOM 10 CB ALA A 5 8.606 -6.711 -0.462 0.006 +ATOM 11 CA ALA A 6 9.065 -7.197 -4.248 0.006 +ATOM 12 CB ALA A 6 8.839 -6.797 -4.812 0.100 +ATOM 13 CA ALA A 7 12.395 -5.473 -4.607 0.015 +ATOM 14 CB ALA A 7 12.532 -4.792 -4.588 0.047 +ATOM 15 CA ALA A 8 13.802 -7.946 -2.078 0.007 +ATOM 16 CB ALA A 8 13.627 -7.977 -1.378 0.024 +ATOM 17 CA ALA A 9 12.463 -10.992 -3.998 0.034 +ATOM 18 CB ALA A 9 11.756 -10.707 -4.018 0.028 +ATOM 19 CA ALA A 10 14.688 -9.761 -6.905 0.019 +ATOM 20 CB ALA A 10 14.908 -9.138 -7.081 0.017 +TER +ATOM 21 CA ALA B 1 20.646 -6.292 -5.436 0.016 +ATOM 22 CB ALA B 1 21.149 -5.881 -5.817 0.006 +ATOM 23 CA ALA B 2 17.419 -4.518 -6.433 0.028 +ATOM 24 CB ALA B 2 16.674 -4.827 -6.418 0.056 +ATOM 25 CA ALA B 3 16.901 -0.859 -5.667 0.025 +ATOM 26 CB ALA B 3 17.515 -0.669 -5.944 0.104 +ATOM 27 CA ALA B 4 13.307 -0.014 -6.591 0.019 +ATOM 28 CB ALA B 4 12.727 -0.412 -6.470 0.048 +ATOM 29 CA ALA B 5 11.477 3.053 -5.404 0.008 +ATOM 30 CB ALA B 5 11.143 3.569 -5.760 0.084 +ATOM 31 CA ALA B 6 11.490 1.746 -1.794 0.027 +ATOM 32 CB ALA B 6 11.568 1.019 -1.650 0.018 +ATOM 33 CA ALA B 7 15.117 2.900 -1.211 0.022 +ATOM 34 CB ALA B 7 15.696 2.370 -1.254 0.062 +ATOM 35 CA ALA B 8 14.153 6.062 -2.986 0.061 +ATOM 36 CB ALA B 8 13.805 6.016 -3.728 0.049 +ATOM 37 CA ALA B 9 11.634 6.896 -0.306 0.054 +ATOM 38 CB ALA B 9 11.214 6.532 0.090 0.024 +ATOM 39 CA ALA B 10 14.251 7.734 2.362 0.000 +ATOM 40 CB ALA B 10 15.011 7.540 2.449 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7104.97 ENERGY -2.39002E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.578 0.041 0.106 0.037 +ATOM 3 CA ALA A 2 3.945 -3.813 0.000 0.025 +ATOM 4 CB ALA A 2 3.539 -4.374 0.161 0.015 +ATOM 5 CA ALA A 3 6.791 -3.775 -2.544 0.019 +ATOM 6 CB ALA A 3 7.281 -3.202 -2.757 0.033 +ATOM 7 CA ALA A 4 9.468 -3.701 0.140 0.068 +ATOM 8 CB ALA A 4 9.349 -3.507 0.921 0.136 +ATOM 9 CA ALA A 5 9.437 -7.539 0.165 0.002 +ATOM 10 CB ALA A 5 8.809 -7.943 0.036 0.017 +ATOM 11 CA ALA A 6 9.241 -7.623 -3.582 0.023 +ATOM 12 CB ALA A 6 8.755 -7.270 -3.886 0.036 +ATOM 13 CA ALA A 7 12.393 -5.680 -3.789 0.014 +ATOM 14 CB ALA A 7 12.963 -5.168 -3.778 0.009 +ATOM 15 CA ALA A 8 14.128 -8.262 -1.675 0.009 +ATOM 16 CB ALA A 8 14.022 -8.344 -0.928 0.094 +ATOM 17 CA ALA A 9 12.929 -11.175 -3.722 0.012 +ATOM 18 CB ALA A 9 12.266 -11.382 -3.975 0.016 +ATOM 19 CA ALA A 10 15.513 -10.376 -6.314 0.003 +ATOM 20 CB ALA A 10 16.006 -10.104 -6.854 0.011 +TER +ATOM 21 CA ALA B 1 21.071 -6.006 -5.484 0.018 +ATOM 22 CB ALA B 1 21.783 -5.744 -5.678 0.043 +ATOM 23 CA ALA B 2 17.662 -4.379 -6.204 0.025 +ATOM 24 CB ALA B 2 16.960 -4.593 -6.007 0.054 +ATOM 25 CA ALA B 3 16.441 -0.860 -5.304 0.060 +ATOM 26 CB ALA B 3 17.108 -0.524 -5.302 0.024 +ATOM 27 CA ALA B 4 12.721 0.054 -5.616 0.004 +ATOM 28 CB ALA B 4 12.541 -0.577 -5.215 0.054 +ATOM 29 CA ALA B 5 11.367 3.284 -4.097 0.017 +ATOM 30 CB ALA B 5 10.807 3.726 -4.378 0.048 +ATOM 31 CA ALA B 6 10.762 1.397 -0.968 0.005 +ATOM 32 CB ALA B 6 10.567 0.897 -0.482 0.011 +ATOM 33 CA ALA B 7 14.502 1.187 -0.596 0.026 +ATOM 34 CB ALA B 7 15.022 0.741 -0.945 0.020 +ATOM 35 CA ALA B 8 14.868 4.897 -1.271 0.033 +ATOM 36 CB ALA B 8 14.755 5.278 -1.889 0.043 +ATOM 37 CA ALA B 9 12.324 5.235 1.491 0.078 +ATOM 38 CB ALA B 9 12.023 4.725 1.857 0.045 +ATOM 39 CA ALA B 10 15.110 4.984 4.147 0.000 +ATOM 40 CB ALA B 10 15.842 4.932 4.254 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7114.87 ENERGY -3.51861E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.274 0.491 0.368 0.111 +ATOM 3 CA ALA A 2 3.745 -3.806 0.000 0.012 +ATOM 4 CB ALA A 2 3.763 -4.533 -0.005 0.006 +ATOM 5 CA ALA A 3 6.438 -3.781 -2.698 0.021 +ATOM 6 CB ALA A 3 6.638 -3.212 -2.964 0.035 +ATOM 7 CA ALA A 4 8.681 -4.346 0.318 0.007 +ATOM 8 CB ALA A 4 8.610 -3.857 0.924 0.145 +ATOM 9 CA ALA A 5 7.977 -8.064 -0.285 0.002 +ATOM 10 CB ALA A 5 7.371 -8.463 -0.063 0.164 +ATOM 11 CA ALA A 6 8.186 -7.562 -4.063 0.022 +ATOM 12 CB ALA A 6 7.706 -7.499 -4.605 0.013 +ATOM 13 CA ALA A 7 11.277 -5.430 -3.559 0.022 +ATOM 14 CB ALA A 7 11.022 -4.949 -3.056 0.078 +ATOM 15 CA ALA A 8 12.653 -8.089 -1.219 0.010 +ATOM 16 CB ALA A 8 12.540 -8.373 -0.609 0.019 +ATOM 17 CA ALA A 9 12.145 -10.798 -3.761 0.009 +ATOM 18 CB ALA A 9 11.597 -10.933 -4.155 0.075 +ATOM 19 CA ALA A 10 14.100 -8.896 -6.434 0.001 +ATOM 20 CB ALA A 10 14.160 -8.237 -6.236 0.093 +TER +ATOM 21 CA ALA B 1 19.760 -4.619 -5.607 0.007 +ATOM 22 CB ALA B 1 20.013 -4.219 -6.196 0.011 +ATOM 23 CA ALA B 2 16.034 -3.936 -5.376 0.015 +ATOM 24 CB ALA B 2 15.685 -4.233 -4.813 0.054 +ATOM 25 CA ALA B 3 14.739 -0.395 -4.755 0.011 +ATOM 26 CB ALA B 3 14.939 0.131 -5.291 0.090 +ATOM 27 CA ALA B 4 11.000 0.092 -4.979 0.020 +ATOM 28 CB ALA B 4 10.786 -0.599 -4.741 0.011 +ATOM 29 CA ALA B 5 10.042 3.224 -3.129 0.005 +ATOM 30 CB ALA B 5 9.565 3.836 -3.337 0.095 +ATOM 31 CA ALA B 6 8.980 1.237 -0.115 0.030 +ATOM 32 CB ALA B 6 8.507 0.679 -0.193 0.104 +ATOM 33 CA ALA B 7 12.521 -0.011 0.173 0.083 +ATOM 34 CB ALA B 7 12.944 -0.571 -0.104 0.010 +ATOM 35 CA ALA B 8 13.816 3.544 -0.510 0.024 +ATOM 36 CB ALA B 8 13.951 3.966 -1.017 0.028 +ATOM 37 CA ALA B 9 12.272 4.751 2.720 0.012 +ATOM 38 CB ALA B 9 11.679 4.965 3.116 0.033 +ATOM 39 CA ALA B 10 13.800 1.908 4.696 0.000 +ATOM 40 CB ALA B 10 14.364 1.460 4.386 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7119.98 ENERGY -2.38865E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 3.987 0.665 0.361 0.069 +ATOM 3 CA ALA A 2 3.919 -3.732 0.000 0.046 +ATOM 4 CB ALA A 2 3.554 -4.240 0.334 0.033 +ATOM 5 CA ALA A 3 6.479 -3.575 -2.848 0.025 +ATOM 6 CB ALA A 3 6.746 -3.000 -3.300 0.040 +ATOM 7 CA ALA A 4 9.140 -4.326 -0.267 0.007 +ATOM 8 CB ALA A 4 9.365 -4.479 0.461 0.078 +ATOM 9 CA ALA A 5 7.821 -7.884 -0.536 0.005 +ATOM 10 CB ALA A 5 7.092 -7.778 -0.429 0.044 +ATOM 11 CA ALA A 6 8.701 -7.762 -4.229 0.004 +ATOM 12 CB ALA A 6 8.365 -7.139 -4.368 0.046 +ATOM 13 CA ALA A 7 11.746 -5.734 -3.421 0.015 +ATOM 14 CB ALA A 7 11.464 -5.084 -3.313 0.021 +ATOM 15 CA ALA A 8 12.771 -8.356 -0.878 0.024 +ATOM 16 CB ALA A 8 12.240 -8.155 -0.429 0.042 +ATOM 17 CA ALA A 9 12.417 -10.869 -3.652 0.005 +ATOM 18 CB ALA A 9 11.915 -11.368 -3.830 0.014 +ATOM 19 CA ALA A 10 14.021 -8.549 -6.212 0.010 +ATOM 20 CB ALA A 10 13.778 -7.889 -6.240 0.026 +TER +ATOM 21 CA ALA B 1 19.790 -4.624 -5.790 0.018 +ATOM 22 CB ALA B 1 20.006 -4.235 -6.372 0.010 +ATOM 23 CA ALA B 2 16.165 -3.738 -4.947 0.016 +ATOM 24 CB ALA B 2 16.144 -4.040 -4.274 0.065 +ATOM 25 CA ALA B 3 14.838 -0.224 -5.284 0.020 +ATOM 26 CB ALA B 3 15.249 0.154 -5.790 0.126 +ATOM 27 CA ALA B 4 11.135 0.624 -5.180 0.009 +ATOM 28 CB ALA B 4 10.854 0.012 -4.747 0.026 +ATOM 29 CA ALA B 5 9.829 3.489 -3.137 0.022 +ATOM 30 CB ALA B 5 9.225 2.954 -3.258 0.150 +ATOM 31 CA ALA B 6 8.930 1.471 -0.064 0.013 +ATOM 32 CB ALA B 6 8.398 1.001 -0.226 0.158 +ATOM 33 CA ALA B 7 12.242 -0.274 -0.358 0.035 +ATOM 34 CB ALA B 7 12.488 -0.770 -0.813 0.074 +ATOM 35 CA ALA B 8 14.247 2.916 -0.849 0.024 +ATOM 36 CB ALA B 8 13.792 3.153 -1.407 0.026 +ATOM 37 CA ALA B 9 12.744 4.236 2.344 0.021 +ATOM 38 CB ALA B 9 12.009 4.484 2.167 0.055 +ATOM 39 CA ALA B 10 13.704 0.964 4.182 0.000 +ATOM 40 CB ALA B 10 14.052 0.750 3.525 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7124.58 ENERGY -2.62365E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.294 0.319 0.483 0.023 +ATOM 3 CA ALA A 2 3.771 -3.734 0.000 0.005 +ATOM 4 CB ALA A 2 3.369 -4.269 -0.283 0.041 +ATOM 5 CA ALA A 3 6.686 -3.872 -2.516 0.017 +ATOM 6 CB ALA A 3 6.992 -3.308 -2.895 0.014 +ATOM 7 CA ALA A 4 9.191 -4.613 0.270 0.005 +ATOM 8 CB ALA A 4 9.475 -4.587 0.955 0.071 +ATOM 9 CA ALA A 5 8.156 -8.261 0.413 0.010 +ATOM 10 CB ALA A 5 7.692 -8.652 0.862 0.048 +ATOM 11 CA ALA A 6 8.868 -8.588 -3.309 0.002 +ATOM 12 CB ALA A 6 8.423 -8.427 -3.919 0.050 +ATOM 13 CA ALA A 7 12.199 -6.820 -3.008 0.002 +ATOM 14 CB ALA A 7 12.101 -6.107 -3.119 0.026 +ATOM 15 CA ALA A 8 13.036 -8.843 0.068 0.004 +ATOM 16 CB ALA A 8 12.634 -8.693 0.641 0.013 +ATOM 17 CA ALA A 9 12.795 -11.941 -2.018 0.003 +ATOM 18 CB ALA A 9 12.176 -12.316 -2.168 0.020 +ATOM 19 CA ALA A 10 14.479 -10.184 -4.921 0.005 +ATOM 20 CB ALA A 10 14.394 -9.487 -5.182 0.028 +TER +ATOM 21 CA ALA B 1 20.119 -5.870 -5.249 0.010 +ATOM 22 CB ALA B 1 20.379 -5.802 -5.957 0.003 +ATOM 23 CA ALA B 2 16.466 -4.800 -4.740 0.016 +ATOM 24 CB ALA B 2 16.212 -4.888 -3.993 0.081 +ATOM 25 CA ALA B 3 15.113 -1.374 -5.657 0.053 +ATOM 26 CB ALA B 3 15.211 -1.073 -6.299 0.012 +ATOM 27 CA ALA B 4 11.355 -0.674 -5.697 0.025 +ATOM 28 CB ALA B 4 11.058 -1.284 -5.278 0.064 +ATOM 29 CA ALA B 5 9.775 2.396 -4.099 0.035 +ATOM 30 CB ALA B 5 9.431 2.959 -4.563 0.016 +ATOM 31 CA ALA B 6 8.993 0.532 -0.907 0.036 +ATOM 32 CB ALA B 6 8.643 0.224 -0.345 0.230 +ATOM 33 CA ALA B 7 12.343 -1.237 -1.075 0.029 +ATOM 34 CB ALA B 7 12.760 -1.558 -1.589 0.017 +ATOM 35 CA ALA B 8 14.159 1.962 -1.894 0.014 +ATOM 36 CB ALA B 8 14.326 2.159 -2.637 0.049 +ATOM 37 CA ALA B 9 12.421 3.164 1.203 0.110 +ATOM 38 CB ALA B 9 11.801 3.031 1.514 0.125 +ATOM 39 CA ALA B 10 14.983 2.410 3.873 0.000 +ATOM 40 CB ALA B 10 15.415 2.491 3.234 0.198 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7133.92 ENERGY -2.87683E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.055 +ATOM 2 CB ALA A 1 4.265 0.386 0.369 0.032 +ATOM 3 CA ALA A 2 4.224 -3.791 0.000 0.030 +ATOM 4 CB ALA A 2 3.597 -4.106 0.248 0.027 +ATOM 5 CA ALA A 3 6.901 -3.402 -2.680 0.018 +ATOM 6 CB ALA A 3 7.335 -2.918 -3.076 0.035 +ATOM 7 CA ALA A 4 9.547 -3.419 0.039 0.013 +ATOM 8 CB ALA A 4 9.476 -2.899 0.591 0.021 +ATOM 9 CA ALA A 5 8.816 -7.117 0.708 0.006 +ATOM 10 CB ALA A 5 8.323 -7.308 1.213 0.009 +ATOM 11 CA ALA A 6 9.023 -7.723 -3.027 0.002 +ATOM 12 CB ALA A 6 8.887 -7.352 -3.631 0.089 +ATOM 13 CA ALA A 7 12.080 -5.449 -3.063 0.004 +ATOM 14 CB ALA A 7 12.067 -4.710 -3.138 0.001 +ATOM 15 CA ALA A 8 13.440 -7.572 -0.278 0.008 +ATOM 16 CB ALA A 8 13.089 -7.793 0.391 0.032 +ATOM 17 CA ALA A 9 13.126 -10.555 -2.630 0.008 +ATOM 18 CB ALA A 9 12.422 -10.646 -2.991 0.012 +ATOM 19 CA ALA A 10 15.801 -9.230 -4.885 0.013 +ATOM 20 CB ALA A 10 15.879 -8.615 -5.248 0.004 +TER +ATOM 21 CA ALA B 1 20.100 -4.411 -4.805 0.006 +ATOM 22 CB ALA B 1 20.524 -4.221 -5.394 0.099 +ATOM 23 CA ALA B 2 16.549 -3.242 -5.244 0.007 +ATOM 24 CB ALA B 2 16.149 -3.196 -4.701 0.044 +ATOM 25 CA ALA B 3 15.194 -0.043 -6.738 0.016 +ATOM 26 CB ALA B 3 14.921 0.322 -7.361 0.060 +ATOM 27 CA ALA B 4 11.445 0.030 -5.904 0.022 +ATOM 28 CB ALA B 4 11.241 -0.566 -5.501 0.058 +ATOM 29 CA ALA B 5 11.070 3.405 -4.154 0.005 +ATOM 30 CB ALA B 5 10.665 4.069 -4.362 0.125 +ATOM 31 CA ALA B 6 9.814 1.885 -0.907 0.023 +ATOM 32 CB ALA B 6 9.395 1.309 -1.019 0.031 +ATOM 33 CA ALA B 7 13.150 0.060 -0.621 0.005 +ATOM 34 CB ALA B 7 13.391 -0.602 -0.834 0.007 +ATOM 35 CA ALA B 8 15.034 3.289 -1.193 0.024 +ATOM 36 CB ALA B 8 14.937 3.857 -1.738 0.096 +ATOM 37 CA ALA B 9 14.085 4.385 2.351 0.076 +ATOM 38 CB ALA B 9 13.638 3.784 2.493 0.182 +ATOM 39 CA ALA B 10 17.099 6.540 3.221 0.000 +ATOM 40 CB ALA B 10 17.006 5.921 3.670 0.036 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7143.92 ENERGY -3.73735E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.071 +ATOM 2 CB ALA A 1 4.277 0.529 0.293 0.108 +ATOM 3 CA ALA A 2 3.947 -3.837 0.000 0.013 +ATOM 4 CB ALA A 2 3.310 -4.062 0.104 0.044 +ATOM 5 CA ALA A 3 6.807 -3.885 -2.512 0.011 +ATOM 6 CB ALA A 3 6.704 -3.749 -3.231 0.047 +ATOM 7 CA ALA A 4 9.201 -2.114 -0.178 0.018 +ATOM 8 CB ALA A 4 8.997 -1.666 0.354 0.019 +ATOM 9 CA ALA A 5 8.715 -5.026 2.251 0.010 +ATOM 10 CB ALA A 5 8.052 -5.209 2.574 0.087 +ATOM 11 CA ALA A 6 9.105 -7.519 -0.550 0.005 +ATOM 12 CB ALA A 6 8.552 -7.594 -1.030 0.050 +ATOM 13 CA ALA A 7 11.943 -5.603 -2.113 0.002 +ATOM 14 CB ALA A 7 11.866 -4.906 -2.257 0.031 +ATOM 15 CA ALA A 8 14.009 -5.802 1.056 0.011 +ATOM 16 CB ALA A 8 13.903 -5.446 1.688 0.015 +ATOM 17 CA ALA A 9 13.680 -9.584 1.126 0.001 +ATOM 18 CB ALA A 9 13.049 -9.988 1.096 0.017 +ATOM 19 CA ALA A 10 16.567 -10.023 -1.304 0.021 +ATOM 20 CB ALA A 10 16.590 -9.726 -2.004 0.014 +TER +ATOM 21 CA ALA B 1 18.854 -5.539 -3.125 0.018 +ATOM 22 CB ALA B 1 19.184 -6.039 -3.618 0.094 +ATOM 23 CA ALA B 2 15.721 -4.029 -4.669 0.000 +ATOM 24 CB ALA B 2 15.671 -3.304 -4.631 0.001 +ATOM 25 CA ALA B 3 14.960 -3.765 -8.427 0.002 +ATOM 26 CB ALA B 3 14.769 -4.159 -8.976 0.011 +ATOM 27 CA ALA B 4 11.800 -1.794 -7.611 0.033 +ATOM 28 CB ALA B 4 11.704 -2.493 -7.412 0.061 +ATOM 29 CA ALA B 5 11.825 2.009 -7.639 0.046 +ATOM 30 CB ALA B 5 11.388 2.593 -7.706 0.050 +ATOM 31 CA ALA B 6 10.696 2.253 -4.009 0.011 +ATOM 32 CB ALA B 6 10.263 1.737 -3.662 0.050 +ATOM 33 CA ALA B 7 14.226 1.721 -2.661 0.026 +ATOM 34 CB ALA B 7 14.524 1.066 -2.433 0.045 +ATOM 35 CA ALA B 8 15.758 4.028 -5.327 0.014 +ATOM 36 CB ALA B 8 15.366 4.357 -5.900 0.114 +ATOM 37 CA ALA B 9 15.232 6.875 -2.860 0.079 +ATOM 38 CB ALA B 9 15.471 6.923 -2.167 0.165 +ATOM 39 CA ALA B 10 18.895 7.754 -2.696 0.000 +ATOM 40 CB ALA B 10 19.530 7.645 -2.364 0.200 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7150.97 ENERGY -3.29327E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.058 +ATOM 2 CB ALA A 1 4.513 0.043 0.344 0.152 +ATOM 3 CA ALA A 2 3.808 -3.814 0.000 0.007 +ATOM 4 CB ALA A 2 3.322 -4.239 0.336 0.058 +ATOM 5 CA ALA A 3 5.553 -4.048 -3.326 0.014 +ATOM 6 CB ALA A 3 5.375 -3.711 -4.004 0.140 +ATOM 7 CA ALA A 4 8.528 -2.048 -1.933 0.007 +ATOM 8 CB ALA A 4 8.584 -1.277 -1.913 0.016 +ATOM 9 CA ALA A 5 8.377 -4.052 1.335 0.003 +ATOM 10 CB ALA A 5 7.774 -3.826 1.713 0.022 +ATOM 11 CA ALA A 6 8.681 -7.149 -0.808 0.015 +ATOM 12 CB ALA A 6 8.175 -7.382 -1.348 0.046 +ATOM 13 CA ALA A 7 11.657 -5.464 -2.522 0.011 +ATOM 14 CB ALA A 7 11.737 -4.796 -2.825 0.000 +ATOM 15 CA ALA A 8 13.065 -4.559 0.900 0.046 +ATOM 16 CB ALA A 8 12.775 -4.025 1.280 0.048 +ATOM 17 CA ALA A 9 13.001 -8.253 1.671 0.040 +ATOM 18 CB ALA A 9 12.542 -8.812 1.398 0.026 +ATOM 19 CA ALA A 10 16.053 -8.898 -0.546 0.013 +ATOM 20 CB ALA A 10 15.832 -8.925 -1.208 0.076 +TER +ATOM 21 CA ALA B 1 17.867 -5.797 -3.639 0.001 +ATOM 22 CB ALA B 1 18.070 -6.469 -3.881 0.004 +ATOM 23 CA ALA B 2 14.889 -4.125 -5.259 0.007 +ATOM 24 CB ALA B 2 14.911 -3.369 -5.162 0.030 +ATOM 25 CA ALA B 3 14.302 -4.804 -8.934 0.045 +ATOM 26 CB ALA B 3 14.208 -5.485 -9.216 0.034 +ATOM 27 CA ALA B 4 11.120 -2.638 -8.769 0.026 +ATOM 28 CB ALA B 4 10.700 -2.838 -8.154 0.079 +ATOM 29 CA ALA B 5 11.820 0.993 -9.694 0.010 +ATOM 30 CB ALA B 5 11.569 1.393 -10.315 0.108 +ATOM 31 CA ALA B 6 11.010 2.323 -6.176 0.028 +ATOM 32 CB ALA B 6 10.944 2.070 -5.522 0.077 +ATOM 33 CA ALA B 7 14.668 2.256 -5.303 0.007 +ATOM 34 CB ALA B 7 15.245 1.935 -5.396 0.024 +ATOM 35 CA ALA B 8 14.884 3.996 -8.701 0.036 +ATOM 36 CB ALA B 8 14.341 4.155 -9.176 0.050 +ATOM 37 CA ALA B 9 15.948 7.063 -6.767 0.063 +ATOM 38 CB ALA B 9 15.495 6.920 -6.258 0.103 +ATOM 39 CA ALA B 10 19.482 5.929 -5.903 0.000 +ATOM 40 CB ALA B 10 19.857 5.978 -5.218 0.082 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7158.80 ENERGY -2.50120E+01 +HELIX 1 H1 ALA 1 ALA 7 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.251 0.029 0.632 0.128 +ATOM 3 CA ALA A 2 4.085 -3.786 0.000 0.024 +ATOM 4 CB ALA A 2 3.808 -4.352 -0.172 0.007 +ATOM 5 CA ALA A 3 4.984 -3.690 -3.668 0.008 +ATOM 6 CB ALA A 3 4.720 -3.157 -4.112 0.049 +ATOM 7 CA ALA A 4 8.147 -1.796 -2.936 0.037 +ATOM 8 CB ALA A 4 8.464 -1.198 -2.849 0.021 +ATOM 9 CA ALA A 5 8.426 -3.642 0.402 0.003 +ATOM 10 CB ALA A 5 8.045 -3.567 1.086 0.032 +ATOM 11 CA ALA A 6 8.965 -6.930 -1.412 0.009 +ATOM 12 CB ALA A 6 8.334 -6.832 -1.760 0.115 +ATOM 13 CA ALA A 7 11.738 -5.257 -3.496 0.015 +ATOM 14 CB ALA A 7 11.745 -4.873 -4.093 0.011 +ATOM 15 CA ALA A 8 13.046 -3.523 -0.307 0.001 +ATOM 16 CB ALA A 8 12.925 -3.002 0.126 0.014 +ATOM 17 CA ALA A 9 12.770 -6.705 1.720 0.010 +ATOM 18 CB ALA A 9 12.102 -7.027 1.812 0.081 +ATOM 19 CA ALA A 10 15.711 -8.160 -0.125 0.015 +ATOM 20 CB ALA A 10 15.843 -8.317 -0.846 0.015 +TER +ATOM 21 CA ALA B 1 18.664 -4.932 -4.307 0.005 +ATOM 22 CB ALA B 1 18.780 -5.489 -4.805 0.104 +ATOM 23 CA ALA B 2 15.605 -3.759 -6.171 0.006 +ATOM 24 CB ALA B 2 15.227 -3.173 -5.895 0.108 +ATOM 25 CA ALA B 3 14.088 -4.273 -9.654 0.027 +ATOM 26 CB ALA B 3 14.015 -4.852 -10.157 0.098 +ATOM 27 CA ALA B 4 10.974 -2.122 -9.255 0.016 +ATOM 28 CB ALA B 4 10.942 -1.851 -8.555 0.052 +ATOM 29 CA ALA B 5 11.289 1.204 -10.996 0.004 +ATOM 30 CB ALA B 5 10.627 1.237 -11.304 0.017 +ATOM 31 CA ALA B 6 12.121 2.661 -7.694 0.035 +ATOM 32 CB ALA B 6 12.140 2.123 -7.217 0.035 +ATOM 33 CA ALA B 7 15.838 2.064 -8.014 0.012 +ATOM 34 CB ALA B 7 16.159 1.409 -8.210 0.059 +ATOM 35 CA ALA B 8 16.104 4.312 -11.105 0.056 +ATOM 36 CB ALA B 8 15.790 4.243 -11.762 0.039 +ATOM 37 CA ALA B 9 16.828 7.387 -8.922 0.012 +ATOM 38 CB ALA B 9 16.880 8.056 -8.673 0.101 +ATOM 39 CA ALA B 10 19.975 5.816 -7.422 0.000 +ATOM 40 CB ALA B 10 20.188 5.380 -6.883 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7168.80 ENERGY -2.16037E+01 +HELIX 1 H1 ALA 1 ALA 7 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.230 0.071 0.546 0.114 +ATOM 3 CA ALA A 2 3.929 -3.765 0.000 0.021 +ATOM 4 CB ALA A 2 3.783 -4.416 -0.412 0.008 +ATOM 5 CA ALA A 3 4.594 -3.589 -3.747 0.018 +ATOM 6 CB ALA A 3 4.210 -3.374 -4.291 0.026 +ATOM 7 CA ALA A 4 8.071 -2.245 -3.137 0.043 +ATOM 8 CB ALA A 4 8.080 -1.583 -2.921 0.021 +ATOM 9 CA ALA A 5 8.117 -3.334 0.462 0.039 +ATOM 10 CB ALA A 5 7.556 -3.389 0.941 0.055 +ATOM 11 CA ALA A 6 8.816 -6.905 -0.539 0.052 +ATOM 12 CB ALA A 6 8.669 -7.064 -1.250 0.163 +ATOM 13 CA ALA A 7 11.342 -5.614 -3.149 0.004 +ATOM 14 CB ALA A 7 11.603 -5.253 -3.680 0.074 +ATOM 15 CA ALA A 8 12.980 -3.476 -0.501 0.007 +ATOM 16 CB ALA A 8 12.752 -2.824 -0.169 0.094 +ATOM 17 CA ALA A 9 12.782 -6.374 1.890 0.022 +ATOM 18 CB ALA A 9 12.485 -6.962 2.254 0.003 +ATOM 19 CA ALA A 10 15.802 -8.015 0.372 0.009 +ATOM 20 CB ALA A 10 16.053 -8.234 -0.253 0.073 +TER +ATOM 21 CA ALA B 1 18.045 -4.813 -4.367 0.004 +ATOM 22 CB ALA B 1 18.218 -5.527 -4.556 0.136 +ATOM 23 CA ALA B 2 15.086 -3.782 -6.453 0.059 +ATOM 24 CB ALA B 2 14.967 -3.130 -6.279 0.055 +ATOM 25 CA ALA B 3 14.550 -4.708 -10.096 0.023 +ATOM 26 CB ALA B 3 14.377 -4.854 -10.776 0.053 +ATOM 27 CA ALA B 4 11.182 -2.932 -10.102 0.015 +ATOM 28 CB ALA B 4 10.854 -2.730 -9.487 0.045 +ATOM 29 CA ALA B 5 10.693 0.348 -11.986 0.015 +ATOM 30 CB ALA B 5 10.197 0.440 -12.492 0.027 +ATOM 31 CA ALA B 6 12.177 2.262 -9.032 0.026 +ATOM 32 CB ALA B 6 11.962 2.254 -8.329 0.080 +ATOM 33 CA ALA B 7 15.305 0.045 -8.874 0.006 +ATOM 34 CB ALA B 7 15.642 -0.616 -9.024 0.012 +ATOM 35 CA ALA B 8 16.793 1.957 -11.781 0.007 +ATOM 36 CB ALA B 8 16.726 1.682 -12.448 0.049 +ATOM 37 CA ALA B 9 16.133 5.274 -9.988 0.021 +ATOM 38 CB ALA B 9 15.949 5.197 -9.257 0.077 +ATOM 39 CA ALA B 10 19.816 5.516 -8.762 0.000 +ATOM 40 CB ALA B 10 20.528 5.497 -8.697 0.022 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7178.80 ENERGY -2.36052E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.032 +ATOM 2 CB ALA A 1 4.191 0.272 0.560 0.088 +ATOM 3 CA ALA A 2 4.683 -3.645 0.000 0.016 +ATOM 4 CB ALA A 2 4.532 -4.322 0.245 0.022 +ATOM 5 CA ALA A 3 6.683 -3.104 -3.172 0.016 +ATOM 6 CB ALA A 3 6.386 -3.117 -3.817 0.037 +ATOM 7 CA ALA A 4 9.337 -1.326 -1.175 0.019 +ATOM 8 CB ALA A 4 9.058 -0.970 -0.543 0.010 +ATOM 9 CA ALA A 5 9.689 -4.481 0.831 0.009 +ATOM 10 CB ALA A 5 9.076 -4.411 1.264 0.090 +ATOM 11 CA ALA A 6 9.904 -6.272 -2.520 0.012 +ATOM 12 CB ALA A 6 9.660 -5.809 -3.094 0.028 +ATOM 13 CA ALA A 7 12.370 -3.558 -3.546 0.003 +ATOM 14 CB ALA A 7 12.202 -2.964 -3.917 0.181 +ATOM 15 CA ALA A 8 14.182 -4.155 -0.257 0.015 +ATOM 16 CB ALA A 8 14.776 -4.243 0.170 0.065 +ATOM 17 CA ALA A 9 14.126 -7.850 -0.976 0.023 +ATOM 18 CB ALA A 9 13.627 -8.160 -1.407 0.008 +ATOM 19 CA ALA A 10 17.270 -7.720 -3.056 0.012 +ATOM 20 CB ALA A 10 17.329 -7.562 -3.868 0.018 +TER +ATOM 21 CA ALA B 1 19.244 -3.157 -5.574 0.021 +ATOM 22 CB ALA B 1 19.345 -3.635 -6.111 0.038 +ATOM 23 CA ALA B 2 16.061 -1.123 -5.945 0.004 +ATOM 24 CB ALA B 2 15.582 -0.618 -5.686 0.011 +ATOM 25 CA ALA B 3 15.991 0.305 -9.440 0.025 +ATOM 26 CB ALA B 3 15.521 -0.074 -9.846 0.046 +ATOM 27 CA ALA B 4 13.090 2.703 -8.800 0.005 +ATOM 28 CB ALA B 4 12.848 2.156 -8.287 0.008 +ATOM 29 CA ALA B 5 12.963 6.421 -8.029 0.002 +ATOM 30 CB ALA B 5 12.339 6.825 -8.320 0.070 +ATOM 31 CA ALA B 6 13.556 5.673 -4.277 0.022 +ATOM 32 CB ALA B 6 13.459 5.184 -3.717 0.023 +ATOM 33 CA ALA B 7 17.099 4.395 -5.002 0.015 +ATOM 34 CB ALA B 7 17.539 3.811 -5.215 0.104 +ATOM 35 CA ALA B 8 17.687 7.508 -7.181 0.030 +ATOM 36 CB ALA B 8 17.534 7.917 -7.794 0.084 +ATOM 37 CA ALA B 9 17.612 9.920 -4.160 0.004 +ATOM 38 CB ALA B 9 17.309 9.994 -3.504 0.008 +ATOM 39 CA ALA B 10 20.921 9.121 -2.378 0.000 +ATOM 40 CB ALA B 10 21.278 8.928 -1.757 0.005 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7188.80 ENERGY -2.25646E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.248 0.233 0.570 0.098 +ATOM 3 CA ALA A 2 5.281 -3.529 0.000 0.043 +ATOM 4 CB ALA A 2 4.561 -3.716 0.088 0.076 +ATOM 5 CA ALA A 3 8.068 -2.351 -2.453 0.014 +ATOM 6 CB ALA A 3 8.055 -1.931 -3.098 0.014 +ATOM 7 CA ALA A 4 10.387 -1.857 0.434 0.016 +ATOM 8 CB ALA A 4 10.162 -1.694 1.116 0.015 +ATOM 9 CA ALA A 5 10.677 -5.618 0.885 0.013 +ATOM 10 CB ALA A 5 10.245 -5.930 1.399 0.037 +ATOM 11 CA ALA A 6 11.376 -5.921 -2.820 0.041 +ATOM 12 CB ALA A 6 10.706 -5.699 -3.149 0.059 +ATOM 13 CA ALA A 7 13.925 -3.117 -2.838 0.016 +ATOM 14 CB ALA A 7 13.840 -2.415 -2.889 0.024 +ATOM 15 CA ALA A 8 16.083 -4.857 -0.245 0.001 +ATOM 16 CB ALA A 8 15.687 -4.645 0.254 0.010 +ATOM 17 CA ALA A 9 16.704 -7.978 -2.248 0.002 +ATOM 18 CB ALA A 9 16.283 -8.302 -2.785 0.023 +ATOM 19 CA ALA A 10 19.118 -6.799 -4.949 0.026 +ATOM 20 CB ALA A 10 19.029 -6.570 -5.639 0.047 +TER +ATOM 21 CA ALA B 1 20.782 -2.469 -5.736 0.004 +ATOM 22 CB ALA B 1 20.445 -2.835 -6.255 0.002 +ATOM 23 CA ALA B 2 18.725 0.638 -5.097 0.027 +ATOM 24 CB ALA B 2 18.912 0.941 -4.462 0.051 +ATOM 25 CA ALA B 3 17.526 3.059 -7.778 0.014 +ATOM 26 CB ALA B 3 17.172 3.100 -8.424 0.084 +ATOM 27 CA ALA B 4 14.431 4.306 -5.883 0.007 +ATOM 28 CB ALA B 4 14.267 3.685 -5.408 0.013 +ATOM 29 CA ALA B 5 14.755 7.894 -4.755 0.007 +ATOM 30 CB ALA B 5 14.821 8.559 -4.526 0.062 +ATOM 31 CA ALA B 6 15.715 6.534 -1.261 0.038 +ATOM 32 CB ALA B 6 15.527 5.893 -0.977 0.054 +ATOM 33 CA ALA B 7 19.179 5.582 -2.455 0.022 +ATOM 34 CB ALA B 7 19.288 5.088 -3.028 0.005 +ATOM 35 CA ALA B 8 19.585 9.118 -3.470 0.037 +ATOM 36 CB ALA B 8 19.582 9.650 -4.051 0.158 +ATOM 37 CA ALA B 9 18.181 10.264 -0.123 0.026 +ATOM 38 CB ALA B 9 17.823 9.779 0.299 0.010 +ATOM 39 CA ALA B 10 21.507 10.151 1.674 0.000 +ATOM 40 CB ALA B 10 21.895 9.790 2.247 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7198.80 ENERGY -2.46456E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.189 0.658 0.287 0.024 +ATOM 3 CA ALA A 2 6.002 -3.152 0.000 0.013 +ATOM 4 CB ALA A 2 5.381 -3.220 -0.357 0.091 +ATOM 5 CA ALA A 3 8.533 -1.460 -2.288 0.008 +ATOM 6 CB ALA A 3 8.432 -0.760 -2.597 0.018 +ATOM 7 CA ALA A 4 11.251 -1.658 0.354 0.002 +ATOM 8 CB ALA A 4 11.363 -1.612 1.061 0.007 +ATOM 9 CA ALA A 5 11.176 -5.441 -0.257 0.007 +ATOM 10 CB ALA A 5 10.660 -6.028 -0.166 0.016 +ATOM 11 CA ALA A 6 11.994 -4.879 -3.911 0.035 +ATOM 12 CB ALA A 6 11.282 -4.804 -4.182 0.134 +ATOM 13 CA ALA A 7 14.377 -2.040 -2.886 0.022 +ATOM 14 CB ALA A 7 14.447 -1.355 -2.610 0.024 +ATOM 15 CA ALA A 8 16.727 -4.524 -1.424 0.020 +ATOM 16 CB ALA A 8 16.236 -4.814 -0.860 0.157 +ATOM 17 CA ALA A 9 16.909 -6.519 -4.685 0.036 +ATOM 18 CB ALA A 9 16.203 -6.622 -4.843 0.019 +ATOM 19 CA ALA A 10 19.388 -4.105 -6.273 0.042 +ATOM 20 CB ALA A 10 19.208 -3.599 -6.754 0.091 +TER +ATOM 21 CA ALA B 1 21.664 0.190 -5.786 0.016 +ATOM 22 CB ALA B 1 21.903 -0.003 -6.491 0.034 +ATOM 23 CA ALA B 2 19.063 2.601 -4.621 0.011 +ATOM 24 CB ALA B 2 18.897 2.718 -3.938 0.042 +ATOM 25 CA ALA B 3 18.807 6.303 -5.135 0.003 +ATOM 26 CB ALA B 3 19.008 6.652 -5.692 0.066 +ATOM 27 CA ALA B 4 15.469 6.580 -3.142 0.015 +ATOM 28 CB ALA B 4 15.795 5.980 -2.778 0.055 +ATOM 29 CA ALA B 5 15.302 8.956 -0.211 0.018 +ATOM 30 CB ALA B 5 14.860 9.477 0.079 0.100 +ATOM 31 CA ALA B 6 17.149 6.593 2.139 0.031 +ATOM 32 CB ALA B 6 16.968 5.857 2.237 0.064 +ATOM 33 CA ALA B 7 20.409 6.863 0.292 0.002 +ATOM 34 CB ALA B 7 20.186 6.501 -0.337 0.077 +ATOM 35 CA ALA B 8 20.140 10.665 0.218 0.014 +ATOM 36 CB ALA B 8 19.794 11.033 -0.215 0.102 +ATOM 37 CA ALA B 9 18.748 10.633 3.769 0.024 +ATOM 38 CB ALA B 9 18.093 10.581 3.431 0.049 +ATOM 39 CA ALA B 10 21.114 8.654 5.853 0.000 +ATOM 40 CB ALA B 10 20.842 8.250 6.467 0.107 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7207.07 ENERGY -2.85645E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.165 0.592 0.190 0.037 +ATOM 3 CA ALA A 2 6.251 -2.831 0.000 0.012 +ATOM 4 CB ALA A 2 6.016 -3.547 -0.037 0.005 +ATOM 5 CA ALA A 3 8.556 -0.805 -2.239 0.005 +ATOM 6 CB ALA A 3 8.633 -0.358 -2.766 0.045 +ATOM 7 CA ALA A 4 11.319 -1.328 0.346 0.031 +ATOM 8 CB ALA A 4 11.114 -1.252 1.008 0.040 +ATOM 9 CA ALA A 5 11.145 -5.119 -0.219 0.056 +ATOM 10 CB ALA A 5 10.542 -5.604 -0.180 0.049 +ATOM 11 CA ALA A 6 11.994 -4.359 -3.918 0.008 +ATOM 12 CB ALA A 6 11.516 -4.147 -4.448 0.082 +ATOM 13 CA ALA A 7 14.337 -1.515 -2.926 0.026 +ATOM 14 CB ALA A 7 14.238 -0.938 -2.412 0.033 +ATOM 15 CA ALA A 8 16.452 -4.281 -1.354 0.033 +ATOM 16 CB ALA A 8 16.000 -4.163 -0.834 0.134 +ATOM 17 CA ALA A 9 16.453 -6.081 -4.670 0.088 +ATOM 18 CB ALA A 9 15.825 -6.226 -5.050 0.016 +ATOM 19 CA ALA A 10 18.875 -3.614 -6.407 0.066 +ATOM 20 CB ALA A 10 18.773 -2.882 -6.495 0.116 +TER +ATOM 21 CA ALA B 1 21.421 0.542 -5.620 0.042 +ATOM 22 CB ALA B 1 21.478 0.778 -6.393 0.014 +ATOM 23 CA ALA B 2 19.076 3.196 -4.234 0.011 +ATOM 24 CB ALA B 2 18.786 3.421 -3.547 0.018 +ATOM 25 CA ALA B 3 19.227 6.913 -4.877 0.003 +ATOM 26 CB ALA B 3 19.532 7.349 -5.452 0.021 +ATOM 27 CA ALA B 4 15.927 7.518 -3.139 0.003 +ATOM 28 CB ALA B 4 15.493 6.949 -3.046 0.037 +ATOM 29 CA ALA B 5 15.157 9.640 -0.075 0.001 +ATOM 30 CB ALA B 5 14.702 9.852 0.421 0.106 +ATOM 31 CA ALA B 6 16.781 6.980 2.148 0.011 +ATOM 32 CB ALA B 6 16.608 6.269 2.005 0.059 +ATOM 33 CA ALA B 7 20.149 7.760 0.577 0.006 +ATOM 34 CB ALA B 7 20.428 7.341 0.083 0.014 +ATOM 35 CA ALA B 8 19.219 11.433 0.707 0.009 +ATOM 36 CB ALA B 8 18.508 11.685 0.622 0.025 +ATOM 37 CA ALA B 9 19.070 10.932 4.476 0.035 +ATOM 38 CB ALA B 9 18.358 10.832 4.283 0.075 +ATOM 39 CA ALA B 10 22.193 8.577 4.599 0.000 +ATOM 40 CB ALA B 10 22.348 8.094 4.057 0.090 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7213.72 ENERGY -2.26271E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.119 0.679 0.048 0.012 +ATOM 3 CA ALA A 2 6.142 -2.998 0.000 0.007 +ATOM 4 CB ALA A 2 6.086 -3.561 -0.502 0.048 +ATOM 5 CA ALA A 3 8.705 -0.997 -2.066 0.005 +ATOM 6 CB ALA A 3 8.237 -0.388 -2.318 0.018 +ATOM 7 CA ALA A 4 11.400 -0.971 0.581 0.002 +ATOM 8 CB ALA A 4 11.042 -0.647 1.145 0.016 +ATOM 9 CA ALA A 5 11.609 -4.792 0.402 0.020 +ATOM 10 CB ALA A 5 11.623 -5.249 0.950 0.091 +ATOM 11 CA ALA A 6 11.609 -4.388 -3.334 0.019 +ATOM 12 CB ALA A 6 11.113 -4.029 -3.689 0.032 +ATOM 13 CA ALA A 7 14.626 -2.100 -3.146 0.023 +ATOM 14 CB ALA A 7 14.145 -1.447 -3.170 0.057 +ATOM 15 CA ALA A 8 16.214 -4.327 -0.472 0.016 +ATOM 16 CB ALA A 8 16.298 -4.200 0.235 0.065 +ATOM 17 CA ALA A 9 16.153 -7.227 -2.927 0.010 +ATOM 18 CB ALA A 9 15.774 -7.875 -3.153 0.053 +ATOM 19 CA ALA A 10 18.206 -5.017 -5.239 0.000 +ATOM 20 CB ALA A 10 18.275 -4.383 -5.126 0.044 +TER +ATOM 21 CA ALA B 1 21.183 -0.359 -5.846 0.016 +ATOM 22 CB ALA B 1 20.956 -0.171 -6.503 0.051 +ATOM 23 CA ALA B 2 19.029 2.631 -4.794 0.020 +ATOM 24 CB ALA B 2 18.862 2.913 -4.085 0.003 +ATOM 25 CA ALA B 3 19.177 5.640 -7.064 0.043 +ATOM 26 CB ALA B 3 19.283 6.046 -7.732 0.023 +ATOM 27 CA ALA B 4 15.639 6.709 -5.978 0.004 +ATOM 28 CB ALA B 4 15.364 6.099 -6.161 0.013 +ATOM 29 CA ALA B 5 14.966 9.298 -3.255 0.005 +ATOM 30 CB ALA B 5 14.273 9.421 -3.069 0.009 +ATOM 31 CA ALA B 6 16.388 6.934 -0.666 0.019 +ATOM 32 CB ALA B 6 16.580 6.231 -0.618 0.078 +ATOM 33 CA ALA B 7 19.881 7.464 -2.224 0.064 +ATOM 34 CB ALA B 7 20.162 7.004 -2.698 0.114 +ATOM 35 CA ALA B 8 19.260 11.276 -2.395 0.010 +ATOM 36 CB ALA B 8 18.541 11.619 -2.439 0.013 +ATOM 37 CA ALA B 9 19.587 11.524 1.403 0.012 +ATOM 38 CB ALA B 9 19.671 11.048 1.913 0.107 +ATOM 39 CA ALA B 10 23.360 11.509 1.466 0.000 +ATOM 40 CB ALA B 10 23.896 11.017 1.131 0.161 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7220.51 ENERGY -2.77828E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.055 +ATOM 2 CB ALA A 1 4.112 0.643 0.071 0.038 +ATOM 3 CA ALA A 2 6.186 -2.967 0.000 0.046 +ATOM 4 CB ALA A 2 6.047 -3.719 -0.071 0.080 +ATOM 5 CA ALA A 3 8.342 -1.537 -2.848 0.009 +ATOM 6 CB ALA A 3 8.905 -1.136 -3.212 0.009 +ATOM 7 CA ALA A 4 10.674 -0.331 -0.199 0.032 +ATOM 8 CB ALA A 4 10.562 -0.062 0.439 0.011 +ATOM 9 CA ALA A 5 10.715 -3.850 1.312 0.032 +ATOM 10 CB ALA A 5 10.117 -4.132 1.683 0.056 +ATOM 11 CA ALA A 6 11.274 -5.293 -2.168 0.018 +ATOM 12 CB ALA A 6 10.804 -5.267 -2.739 0.047 +ATOM 13 CA ALA A 7 13.910 -2.713 -2.878 0.005 +ATOM 14 CB ALA A 7 14.366 -2.172 -2.706 0.163 +ATOM 15 CA ALA A 8 15.613 -3.522 0.397 0.013 +ATOM 16 CB ALA A 8 15.292 -3.477 1.031 0.132 +ATOM 17 CA ALA A 9 15.367 -7.226 -0.343 0.011 +ATOM 18 CB ALA A 9 14.642 -7.605 -0.502 0.044 +ATOM 19 CA ALA A 10 17.899 -7.284 -3.258 0.025 +ATOM 20 CB ALA A 10 17.551 -7.068 -3.884 0.019 +TER +ATOM 21 CA ALA B 1 20.727 -2.455 -6.673 0.004 +ATOM 22 CB ALA B 1 20.818 -2.993 -7.243 0.009 +ATOM 23 CA ALA B 2 18.093 0.181 -6.556 0.018 +ATOM 24 CB ALA B 2 17.874 0.868 -6.448 0.060 +ATOM 25 CA ALA B 3 18.229 1.720 -9.980 0.011 +ATOM 26 CB ALA B 3 18.461 1.221 -10.406 0.006 +ATOM 27 CA ALA B 4 14.711 3.200 -9.747 0.036 +ATOM 28 CB ALA B 4 14.205 2.973 -9.330 0.025 +ATOM 29 CA ALA B 5 15.108 6.719 -8.405 0.051 +ATOM 30 CB ALA B 5 14.705 7.302 -8.655 0.013 +ATOM 31 CA ALA B 6 16.015 5.360 -4.959 0.002 +ATOM 32 CB ALA B 6 15.852 4.610 -4.776 0.020 +ATOM 33 CA ALA B 7 19.677 5.558 -5.802 0.010 +ATOM 34 CB ALA B 7 20.012 5.198 -6.339 0.010 +ATOM 35 CA ALA B 8 19.120 8.840 -7.522 0.004 +ATOM 36 CB ALA B 8 18.527 9.298 -7.541 0.066 +ATOM 37 CA ALA B 9 19.896 10.964 -4.435 0.004 +ATOM 38 CB ALA B 9 19.470 10.743 -3.812 0.128 +ATOM 39 CA ALA B 10 23.144 12.175 -5.889 0.000 +ATOM 40 CB ALA B 10 23.421 11.554 -6.344 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7228.82 ENERGY -2.70017E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.092 +ATOM 2 CB ALA A 1 3.975 0.365 0.731 0.081 +ATOM 3 CA ALA A 2 4.525 -3.802 0.000 0.004 +ATOM 4 CB ALA A 2 4.282 -4.332 -0.505 0.105 +ATOM 5 CA ALA A 3 6.565 -3.219 -3.089 0.052 +ATOM 6 CB ALA A 3 6.331 -2.804 -3.638 0.089 +ATOM 7 CA ALA A 4 8.920 -0.927 -1.137 0.034 +ATOM 8 CB ALA A 4 9.321 -0.398 -0.751 0.100 +ATOM 9 CA ALA A 5 8.854 -3.381 1.718 0.037 +ATOM 10 CB ALA A 5 8.181 -3.498 2.038 0.031 +ATOM 11 CA ALA A 6 9.736 -6.124 -0.864 0.003 +ATOM 12 CB ALA A 6 9.088 -6.505 -1.086 0.016 +ATOM 13 CA ALA A 7 12.542 -4.027 -2.418 0.021 +ATOM 14 CB ALA A 7 12.631 -3.320 -2.605 0.027 +ATOM 15 CA ALA A 8 13.919 -3.656 1.146 0.039 +ATOM 16 CB ALA A 8 14.182 -3.415 1.824 0.017 +ATOM 17 CA ALA A 9 13.613 -7.373 2.041 0.022 +ATOM 18 CB ALA A 9 12.922 -7.296 2.179 0.062 +ATOM 19 CA ALA A 10 15.758 -8.348 -0.883 0.028 +ATOM 20 CB ALA A 10 15.449 -8.461 -1.570 0.076 +TER +ATOM 21 CA ALA B 1 19.572 -5.440 -6.149 0.004 +ATOM 22 CB ALA B 1 19.380 -6.148 -6.311 0.020 +ATOM 23 CA ALA B 2 16.337 -3.761 -7.078 0.010 +ATOM 24 CB ALA B 2 16.068 -3.182 -6.704 0.067 +ATOM 25 CA ALA B 3 16.306 -3.146 -10.805 0.024 +ATOM 26 CB ALA B 3 16.296 -3.669 -11.275 0.023 +ATOM 27 CA ALA B 4 12.724 -1.802 -10.839 0.003 +ATOM 28 CB ALA B 4 12.536 -1.956 -10.145 0.016 +ATOM 29 CA ALA B 5 13.415 1.883 -11.328 0.000 +ATOM 30 CB ALA B 5 13.297 2.610 -11.404 0.011 +ATOM 31 CA ALA B 6 14.400 2.328 -7.660 0.010 +ATOM 32 CB ALA B 6 14.197 1.802 -7.118 0.032 +ATOM 33 CA ALA B 7 18.041 1.633 -8.373 0.037 +ATOM 34 CB ALA B 7 18.321 0.904 -8.570 0.067 +ATOM 35 CA ALA B 8 18.107 3.932 -11.394 0.044 +ATOM 36 CB ALA B 8 17.609 3.938 -11.915 0.030 +ATOM 37 CA ALA B 9 18.516 7.020 -9.210 0.027 +ATOM 38 CB ALA B 9 18.516 7.484 -8.636 0.017 +ATOM 39 CA ALA B 10 21.500 8.110 -11.355 0.000 +ATOM 40 CB ALA B 10 22.114 7.719 -11.549 0.019 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7237.11 ENERGY -3.04031E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.071 +ATOM 2 CB ALA A 1 4.394 0.224 0.466 0.087 +ATOM 3 CA ALA A 2 3.817 -3.822 0.000 0.003 +ATOM 4 CB ALA A 2 3.262 -4.159 -0.168 0.035 +ATOM 5 CA ALA A 3 5.993 -4.570 -3.010 0.018 +ATOM 6 CB ALA A 3 5.388 -4.302 -3.395 0.007 +ATOM 7 CA ALA A 4 8.409 -1.838 -1.874 0.028 +ATOM 8 CB ALA A 4 8.522 -1.198 -2.244 0.053 +ATOM 9 CA ALA A 5 8.292 -3.482 1.461 0.025 +ATOM 10 CB ALA A 5 7.911 -3.320 2.060 0.112 +ATOM 11 CA ALA A 6 8.882 -6.880 -0.168 0.003 +ATOM 12 CB ALA A 6 8.332 -7.240 -0.607 0.009 +ATOM 13 CA ALA A 7 11.834 -5.215 -1.850 0.023 +ATOM 14 CB ALA A 7 11.486 -4.722 -2.299 0.017 +ATOM 15 CA ALA A 8 12.643 -3.523 1.409 0.040 +ATOM 16 CB ALA A 8 12.253 -2.945 1.156 0.055 +ATOM 17 CA ALA A 9 12.579 -7.019 2.956 0.025 +ATOM 18 CB ALA A 9 12.169 -7.619 2.836 0.008 +ATOM 19 CA ALA A 10 14.977 -8.537 0.332 0.004 +ATOM 20 CB ALA A 10 14.499 -8.211 -0.229 0.007 +TER +ATOM 21 CA ALA B 1 18.958 -6.698 -5.033 0.030 +ATOM 22 CB ALA B 1 18.834 -7.410 -5.001 0.073 +ATOM 23 CA ALA B 2 15.827 -5.797 -7.081 0.054 +ATOM 24 CB ALA B 2 15.783 -5.027 -7.058 0.074 +ATOM 25 CA ALA B 3 15.144 -6.419 -10.771 0.002 +ATOM 26 CB ALA B 3 15.322 -7.074 -11.067 0.100 +ATOM 27 CA ALA B 4 11.636 -5.035 -10.284 0.007 +ATOM 28 CB ALA B 4 11.335 -4.718 -9.686 0.076 +ATOM 29 CA ALA B 5 12.803 -1.891 -12.023 0.006 +ATOM 30 CB ALA B 5 12.439 -1.496 -12.533 0.056 +ATOM 31 CA ALA B 6 14.146 -0.570 -8.778 0.049 +ATOM 32 CB ALA B 6 13.883 -0.832 -8.114 0.032 +ATOM 33 CA ALA B 7 17.620 -1.957 -9.378 0.025 +ATOM 34 CB ALA B 7 17.757 -2.700 -9.423 0.043 +ATOM 35 CA ALA B 8 17.493 -0.908 -13.001 0.003 +ATOM 36 CB ALA B 8 16.926 -0.967 -13.473 0.040 +ATOM 37 CA ALA B 9 17.307 2.816 -12.187 0.049 +ATOM 38 CB ALA B 9 16.832 2.509 -11.678 0.059 +ATOM 39 CA ALA B 10 21.040 3.256 -12.455 0.000 +ATOM 40 CB ALA B 10 21.440 2.739 -12.002 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7246.96 ENERGY -3.16990E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.282 0.106 0.583 0.021 +ATOM 3 CA ALA A 2 5.113 -3.548 0.000 0.014 +ATOM 4 CB ALA A 2 4.635 -4.014 0.171 0.044 +ATOM 5 CA ALA A 3 7.111 -2.400 -3.005 0.043 +ATOM 6 CB ALA A 3 7.065 -1.976 -3.572 0.109 +ATOM 7 CA ALA A 4 9.944 -1.202 -0.811 0.014 +ATOM 8 CB ALA A 4 9.681 -0.568 -0.793 0.043 +ATOM 9 CA ALA A 5 9.813 -4.244 1.443 0.004 +ATOM 10 CB ALA A 5 9.127 -4.624 1.397 0.026 +ATOM 11 CA ALA A 6 10.350 -6.485 -1.572 0.006 +ATOM 12 CB ALA A 6 9.726 -6.417 -2.012 0.040 +ATOM 13 CA ALA A 7 12.927 -4.159 -2.990 0.021 +ATOM 14 CB ALA A 7 12.908 -3.622 -3.504 0.017 +ATOM 15 CA ALA A 8 14.661 -3.963 0.343 0.032 +ATOM 16 CB ALA A 8 14.589 -3.228 0.465 0.101 +ATOM 17 CA ALA A 9 14.225 -7.753 0.614 0.063 +ATOM 18 CB ALA A 9 13.545 -7.978 0.787 0.082 +ATOM 19 CA ALA A 10 16.789 -8.238 -2.199 0.099 +ATOM 20 CB ALA A 10 16.631 -8.407 -2.880 0.112 +TER +ATOM 21 CA ALA B 1 19.906 -4.033 -5.399 0.009 +ATOM 22 CB ALA B 1 20.258 -4.263 -5.977 0.052 +ATOM 23 CA ALA B 2 16.616 -2.918 -7.068 0.013 +ATOM 24 CB ALA B 2 16.422 -2.252 -7.287 0.028 +ATOM 25 CA ALA B 3 16.509 -2.347 -10.865 0.009 +ATOM 26 CB ALA B 3 17.016 -2.747 -11.250 0.057 +ATOM 27 CA ALA B 4 13.139 -0.758 -10.386 0.053 +ATOM 28 CB ALA B 4 12.596 -0.978 -9.938 0.043 +ATOM 29 CA ALA B 5 14.459 2.877 -10.344 0.021 +ATOM 30 CB ALA B 5 14.207 3.456 -10.050 0.055 +ATOM 31 CA ALA B 6 16.678 2.220 -7.327 0.021 +ATOM 32 CB ALA B 6 16.616 1.981 -6.630 0.029 +ATOM 33 CA ALA B 7 19.380 1.202 -9.771 0.007 +ATOM 34 CB ALA B 7 19.475 0.384 -9.678 0.017 +ATOM 35 CA ALA B 8 18.481 4.060 -12.079 0.010 +ATOM 36 CB ALA B 8 17.768 4.184 -12.413 0.026 +ATOM 37 CA ALA B 9 18.492 6.469 -9.053 0.002 +ATOM 38 CB ALA B 9 18.012 6.638 -8.523 0.062 +ATOM 39 CA ALA B 10 22.119 5.476 -8.396 0.000 +ATOM 40 CB ALA B 10 21.711 4.875 -8.085 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7256.96 ENERGY -3.36918E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.026 +ATOM 2 CB ALA A 1 3.902 -0.186 0.670 0.017 +ATOM 3 CA ALA A 2 5.164 -3.577 0.000 0.016 +ATOM 4 CB ALA A 2 4.777 -4.176 0.280 0.015 +ATOM 5 CA ALA A 3 7.508 -3.330 -2.921 0.017 +ATOM 6 CB ALA A 3 7.424 -3.367 -3.625 0.031 +ATOM 7 CA ALA A 4 10.297 -2.061 -0.733 0.007 +ATOM 8 CB ALA A 4 10.448 -1.611 -0.217 0.022 +ATOM 9 CA ALA A 5 9.994 -5.219 1.431 0.010 +ATOM 10 CB ALA A 5 9.425 -5.362 1.805 0.055 +ATOM 11 CA ALA A 6 10.271 -7.156 -1.793 0.038 +ATOM 12 CB ALA A 6 9.864 -6.860 -2.363 0.091 +ATOM 13 CA ALA A 7 13.568 -5.357 -2.462 0.041 +ATOM 14 CB ALA A 7 13.616 -4.688 -2.783 0.054 +ATOM 15 CA ALA A 8 14.473 -5.420 1.209 0.049 +ATOM 16 CB ALA A 8 14.304 -4.717 1.360 0.046 +ATOM 17 CA ALA A 9 14.101 -9.259 1.353 0.023 +ATOM 18 CB ALA A 9 13.950 -9.629 0.688 0.211 +ATOM 19 CA ALA A 10 17.534 -9.796 -0.212 0.015 +ATOM 20 CB ALA A 10 17.510 -10.399 -0.673 0.056 +TER +ATOM 21 CA ALA B 1 19.734 -4.929 -5.458 0.038 +ATOM 22 CB ALA B 1 20.148 -5.315 -5.927 0.043 +ATOM 23 CA ALA B 2 16.861 -4.162 -7.887 0.002 +ATOM 24 CB ALA B 2 16.375 -3.676 -7.701 0.136 +ATOM 25 CA ALA B 3 17.180 -3.069 -11.584 0.030 +ATOM 26 CB ALA B 3 17.606 -3.520 -11.907 0.020 +ATOM 27 CA ALA B 4 13.535 -2.041 -11.797 0.010 +ATOM 28 CB ALA B 4 13.068 -2.020 -11.253 0.041 +ATOM 29 CA ALA B 5 14.457 1.599 -12.330 0.041 +ATOM 30 CB ALA B 5 13.959 2.107 -12.392 0.044 +ATOM 31 CA ALA B 6 15.719 1.798 -8.700 0.034 +ATOM 32 CB ALA B 6 15.485 1.325 -8.132 0.066 +ATOM 33 CA ALA B 7 19.143 0.566 -9.818 0.009 +ATOM 34 CB ALA B 7 19.282 -0.100 -10.121 0.106 +ATOM 35 CA ALA B 8 19.154 3.140 -12.708 0.023 +ATOM 36 CB ALA B 8 18.615 2.761 -12.893 0.053 +ATOM 37 CA ALA B 9 19.355 5.936 -10.198 0.057 +ATOM 38 CB ALA B 9 18.945 6.161 -9.599 0.001 +ATOM 39 CA ALA B 10 22.754 4.724 -9.162 0.000 +ATOM 40 CB ALA B 10 22.922 4.458 -8.446 0.109 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7263.23 ENERGY -2.24560E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 3.271 -0.450 0.365 0.056 +ATOM 3 CA ALA A 2 3.843 -3.744 0.000 0.009 +ATOM 4 CB ALA A 2 3.672 -4.498 0.113 0.001 +ATOM 5 CA ALA A 3 6.185 -3.106 -2.970 0.003 +ATOM 6 CB ALA A 3 6.093 -2.406 -3.032 0.020 +ATOM 7 CA ALA A 4 8.775 -1.805 -0.593 0.009 +ATOM 8 CB ALA A 4 8.744 -1.227 -0.101 0.012 +ATOM 9 CA ALA A 5 8.565 -4.979 1.529 0.028 +ATOM 10 CB ALA A 5 8.045 -5.222 1.894 0.031 +ATOM 11 CA ALA A 6 8.883 -7.159 -1.520 0.016 +ATOM 12 CB ALA A 6 8.470 -7.272 -2.149 0.105 +ATOM 13 CA ALA A 7 12.326 -5.657 -1.980 0.022 +ATOM 14 CB ALA A 7 12.503 -4.942 -2.079 0.047 +ATOM 15 CA ALA A 8 13.033 -6.470 1.652 0.024 +ATOM 16 CB ALA A 8 12.869 -6.370 2.426 0.125 +ATOM 17 CA ALA A 9 12.960 -10.228 0.994 0.012 +ATOM 18 CB ALA A 9 12.240 -10.433 0.953 0.014 +ATOM 19 CA ALA A 10 16.608 -10.382 -0.015 0.027 +ATOM 20 CB ALA A 10 17.193 -10.549 -0.417 0.074 +TER +ATOM 21 CA ALA B 1 17.871 -4.968 -5.791 0.016 +ATOM 22 CB ALA B 1 18.198 -5.381 -6.292 0.140 +ATOM 23 CA ALA B 2 15.321 -3.026 -7.750 0.004 +ATOM 24 CB ALA B 2 15.427 -2.434 -7.309 0.056 +ATOM 25 CA ALA B 3 16.085 -2.841 -11.491 0.035 +ATOM 26 CB ALA B 3 15.907 -3.240 -12.050 0.007 +ATOM 27 CA ALA B 4 12.531 -1.725 -12.307 0.025 +ATOM 28 CB ALA B 4 12.105 -2.100 -11.812 0.017 +ATOM 29 CA ALA B 5 13.664 1.859 -12.667 0.014 +ATOM 30 CB ALA B 5 13.299 2.464 -12.972 0.092 +ATOM 31 CA ALA B 6 14.152 2.279 -8.949 0.023 +ATOM 32 CB ALA B 6 13.703 1.917 -8.443 0.081 +ATOM 33 CA ALA B 7 17.822 1.351 -9.244 0.004 +ATOM 34 CB ALA B 7 17.873 0.636 -9.235 0.009 +ATOM 35 CA ALA B 8 18.206 3.666 -12.275 0.007 +ATOM 36 CB ALA B 8 18.228 4.169 -12.863 0.067 +ATOM 37 CA ALA B 9 18.047 6.686 -10.008 0.013 +ATOM 38 CB ALA B 9 17.550 6.638 -9.490 0.115 +ATOM 39 CA ALA B 10 21.532 6.068 -8.873 0.000 +ATOM 40 CB ALA B 10 21.709 5.849 -8.235 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7272.38 ENERGY -2.45422E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.336 0.259 0.323 0.025 +ATOM 3 CA ALA A 2 3.843 -3.780 0.000 0.019 +ATOM 4 CB ALA A 2 3.360 -4.168 0.214 0.151 +ATOM 5 CA ALA A 3 6.737 -4.132 -2.434 0.025 +ATOM 6 CB ALA A 3 6.159 -3.632 -2.534 0.167 +ATOM 7 CA ALA A 4 9.011 -2.201 -0.138 0.020 +ATOM 8 CB ALA A 4 8.582 -1.563 -0.028 0.029 +ATOM 9 CA ALA A 5 7.659 -4.558 2.605 0.015 +ATOM 10 CB ALA A 5 6.967 -4.641 2.705 0.022 +ATOM 11 CA ALA A 6 8.392 -7.482 0.379 0.008 +ATOM 12 CB ALA A 6 7.979 -7.667 -0.196 0.041 +ATOM 13 CA ALA A 7 11.735 -5.844 -0.046 0.014 +ATOM 14 CB ALA A 7 11.710 -5.147 -0.336 0.030 +ATOM 15 CA ALA A 8 12.536 -6.592 3.506 0.001 +ATOM 16 CB ALA A 8 12.091 -6.185 3.975 0.005 +ATOM 17 CA ALA A 9 12.284 -10.363 2.781 0.000 +ATOM 18 CB ALA A 9 11.835 -10.823 2.464 0.127 +ATOM 19 CA ALA A 10 15.989 -10.418 1.810 0.010 +ATOM 20 CB ALA A 10 16.665 -10.841 1.692 0.005 +TER +ATOM 21 CA ALA B 1 16.840 -6.493 -5.626 0.014 +ATOM 22 CB ALA B 1 16.768 -7.220 -5.836 0.097 +ATOM 23 CA ALA B 2 14.390 -4.150 -7.440 0.003 +ATOM 24 CB ALA B 2 14.318 -3.438 -7.314 0.062 +ATOM 25 CA ALA B 3 16.053 -4.576 -10.830 0.027 +ATOM 26 CB ALA B 3 16.317 -5.189 -10.511 0.003 +ATOM 27 CA ALA B 4 12.727 -4.028 -12.606 0.011 +ATOM 28 CB ALA B 4 12.235 -4.150 -12.050 0.044 +ATOM 29 CA ALA B 5 13.633 -0.497 -13.584 0.017 +ATOM 30 CB ALA B 5 13.469 0.065 -14.079 0.054 +ATOM 31 CA ALA B 6 13.872 0.634 -9.953 0.034 +ATOM 32 CB ALA B 6 13.238 0.430 -9.731 0.004 +ATOM 33 CA ALA B 7 17.620 -0.054 -9.750 0.013 +ATOM 34 CB ALA B 7 17.968 -0.668 -9.784 0.043 +ATOM 35 CA ALA B 8 18.105 1.508 -13.144 0.016 +ATOM 36 CB ALA B 8 17.817 0.997 -13.574 0.055 +ATOM 37 CA ALA B 9 17.538 4.934 -11.623 0.019 +ATOM 38 CB ALA B 9 17.182 4.484 -11.180 0.023 +ATOM 39 CA ALA B 10 21.120 5.174 -10.562 0.000 +ATOM 40 CB ALA B 10 21.321 5.310 -9.896 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7278.96 ENERGY -2.99590E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.069 0.373 0.601 0.052 +ATOM 3 CA ALA A 2 3.922 -3.784 0.000 0.069 +ATOM 4 CB ALA A 2 3.538 -4.381 -0.197 0.177 +ATOM 5 CA ALA A 3 7.286 -3.702 -1.867 0.066 +ATOM 6 CB ALA A 3 7.147 -3.221 -2.379 0.147 +ATOM 7 CA ALA A 4 8.981 -2.410 1.246 0.043 +ATOM 8 CB ALA A 4 9.102 -1.653 1.421 0.099 +ATOM 9 CA ALA A 5 7.901 -5.467 3.133 0.020 +ATOM 10 CB ALA A 5 7.262 -5.152 3.232 0.072 +ATOM 11 CA ALA A 6 8.507 -7.625 0.109 0.025 +ATOM 12 CB ALA A 6 7.950 -7.589 -0.513 0.066 +ATOM 13 CA ALA A 7 12.117 -6.425 -0.194 0.023 +ATOM 14 CB ALA A 7 12.532 -6.021 -0.636 0.009 +ATOM 15 CA ALA A 8 12.377 -7.122 3.546 0.009 +ATOM 16 CB ALA A 8 11.786 -6.918 3.967 0.016 +ATOM 17 CA ALA A 9 12.513 -10.911 3.132 0.009 +ATOM 18 CB ALA A 9 12.212 -10.661 2.589 0.015 +ATOM 19 CA ALA A 10 15.500 -10.678 0.841 0.027 +ATOM 20 CB ALA A 10 15.571 -11.363 0.397 0.085 +TER +ATOM 21 CA ALA B 1 16.428 -5.418 -5.782 0.018 +ATOM 22 CB ALA B 1 16.380 -6.087 -6.150 0.039 +ATOM 23 CA ALA B 2 14.212 -2.780 -7.453 0.002 +ATOM 24 CB ALA B 2 13.838 -2.310 -7.027 0.015 +ATOM 25 CA ALA B 3 16.253 -2.886 -10.711 0.019 +ATOM 26 CB ALA B 3 16.795 -3.272 -10.960 0.004 +ATOM 27 CA ALA B 4 13.167 -2.228 -12.870 0.018 +ATOM 28 CB ALA B 4 12.432 -2.294 -12.654 0.018 +ATOM 29 CA ALA B 5 14.079 1.490 -13.013 0.009 +ATOM 30 CB ALA B 5 13.738 2.015 -13.392 0.040 +ATOM 31 CA ALA B 6 14.197 1.759 -9.219 0.013 +ATOM 32 CB ALA B 6 14.131 1.688 -8.570 0.002 +ATOM 33 CA ALA B 7 17.977 1.138 -9.098 0.013 +ATOM 34 CB ALA B 7 17.927 0.445 -8.766 0.017 +ATOM 35 CA ALA B 8 18.421 3.080 -12.363 0.033 +ATOM 36 CB ALA B 8 17.921 3.254 -12.805 0.023 +ATOM 37 CA ALA B 9 17.574 6.360 -10.581 0.023 +ATOM 38 CB ALA B 9 17.226 6.699 -10.013 0.022 +ATOM 39 CA ALA B 10 21.176 6.896 -9.646 0.000 +ATOM 40 CB ALA B 10 21.411 6.979 -8.924 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7287.52 ENERGY -2.14834E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 3.874 0.479 0.425 0.033 +ATOM 3 CA ALA A 2 4.978 -3.581 0.000 0.019 +ATOM 4 CB ALA A 2 4.648 -4.204 0.059 0.020 +ATOM 5 CA ALA A 3 8.178 -3.155 -2.010 0.003 +ATOM 6 CB ALA A 3 8.847 -2.993 -2.066 0.095 +ATOM 7 CA ALA A 4 10.010 -3.258 1.320 0.009 +ATOM 8 CB ALA A 4 10.279 -3.037 1.985 0.018 +ATOM 9 CA ALA A 5 8.248 -6.473 2.511 0.005 +ATOM 10 CB ALA A 5 7.627 -6.609 2.880 0.098 +ATOM 11 CA ALA A 6 9.376 -8.328 -0.661 0.032 +ATOM 12 CB ALA A 6 9.330 -8.386 -1.381 0.039 +ATOM 13 CA ALA A 7 12.774 -6.595 -0.603 0.008 +ATOM 14 CB ALA A 7 13.016 -5.940 -0.358 0.050 +ATOM 15 CA ALA A 8 13.242 -7.432 3.073 0.004 +ATOM 16 CB ALA A 8 12.902 -6.935 3.341 0.050 +ATOM 17 CA ALA A 9 12.269 -10.890 2.123 0.011 +ATOM 18 CB ALA A 9 11.768 -10.665 1.639 0.023 +ATOM 19 CA ALA A 10 14.906 -11.023 -0.530 0.030 +ATOM 20 CB ALA A 10 14.892 -11.473 -1.077 0.121 +TER +ATOM 21 CA ALA B 1 16.965 -3.789 -5.554 0.016 +ATOM 22 CB ALA B 1 17.382 -4.125 -6.039 0.023 +ATOM 23 CA ALA B 2 14.702 -2.150 -8.081 0.047 +ATOM 24 CB ALA B 2 14.543 -1.439 -7.871 0.004 +ATOM 25 CA ALA B 3 16.748 -0.858 -10.912 0.013 +ATOM 26 CB ALA B 3 17.154 -1.331 -11.353 0.004 +ATOM 27 CA ALA B 4 13.684 0.528 -12.605 0.017 +ATOM 28 CB ALA B 4 13.044 0.699 -12.237 0.021 +ATOM 29 CA ALA B 5 15.001 4.092 -12.553 0.006 +ATOM 30 CB ALA B 5 14.632 4.659 -12.880 0.050 +ATOM 31 CA ALA B 6 15.014 3.912 -8.773 0.020 +ATOM 32 CB ALA B 6 14.547 3.477 -8.588 0.014 +ATOM 33 CA ALA B 7 18.615 2.598 -8.856 0.005 +ATOM 34 CB ALA B 7 18.719 1.918 -8.575 0.052 +ATOM 35 CA ALA B 8 19.297 5.076 -11.672 0.016 +ATOM 36 CB ALA B 8 18.902 5.146 -12.302 0.034 +ATOM 37 CA ALA B 9 18.096 7.942 -9.490 0.027 +ATOM 38 CB ALA B 9 17.410 7.647 -9.414 0.012 +ATOM 39 CA ALA B 10 21.605 8.591 -8.272 0.000 +ATOM 40 CB ALA B 10 21.715 9.176 -7.928 0.002 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7297.26 ENERGY -2.27910E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.289 0.323 0.407 0.078 +ATOM 3 CA ALA A 2 4.746 -3.601 0.000 0.040 +ATOM 4 CB ALA A 2 4.426 -4.312 -0.166 0.104 +ATOM 5 CA ALA A 3 8.022 -2.785 -1.839 0.003 +ATOM 6 CB ALA A 3 8.034 -2.261 -2.372 0.166 +ATOM 7 CA ALA A 4 9.920 -3.524 1.440 0.040 +ATOM 8 CB ALA A 4 10.113 -3.197 2.119 0.113 +ATOM 9 CA ALA A 5 8.945 -7.158 1.075 0.018 +ATOM 10 CB ALA A 5 8.552 -7.693 1.491 0.039 +ATOM 11 CA ALA A 6 9.689 -7.388 -2.633 0.045 +ATOM 12 CB ALA A 6 9.686 -6.741 -2.964 0.027 +ATOM 13 CA ALA A 7 13.158 -6.296 -1.687 0.010 +ATOM 14 CB ALA A 7 13.307 -5.583 -1.541 0.151 +ATOM 15 CA ALA A 8 13.070 -8.829 1.132 0.019 +ATOM 16 CB ALA A 8 12.671 -8.482 1.561 0.039 +ATOM 17 CA ALA A 9 11.532 -11.519 -1.055 0.007 +ATOM 18 CB ALA A 9 10.913 -11.226 -1.250 0.026 +ATOM 19 CA ALA A 10 14.335 -10.895 -3.456 0.009 +ATOM 20 CB ALA A 10 13.885 -10.980 -3.949 0.030 +TER +ATOM 21 CA ALA B 1 17.075 -1.150 -5.433 0.021 +ATOM 22 CB ALA B 1 17.602 -1.308 -5.909 0.015 +ATOM 23 CA ALA B 2 15.749 1.840 -7.307 0.018 +ATOM 24 CB ALA B 2 15.392 2.410 -7.045 0.025 +ATOM 25 CA ALA B 3 16.720 3.348 -10.640 0.003 +ATOM 26 CB ALA B 3 16.718 3.116 -11.342 0.004 +ATOM 27 CA ALA B 4 13.402 5.231 -10.910 0.017 +ATOM 28 CB ALA B 4 12.886 4.936 -10.426 0.019 +ATOM 29 CA ALA B 5 14.985 8.501 -9.874 0.017 +ATOM 30 CB ALA B 5 14.808 9.238 -9.956 0.022 +ATOM 31 CA ALA B 6 15.068 7.371 -6.205 0.008 +ATOM 32 CB ALA B 6 14.675 6.849 -5.993 0.014 +ATOM 33 CA ALA B 7 18.456 5.906 -6.823 0.009 +ATOM 34 CB ALA B 7 18.586 5.205 -7.111 0.017 +ATOM 35 CA ALA B 8 19.421 8.867 -8.873 0.028 +ATOM 36 CB ALA B 8 18.924 8.956 -9.378 0.011 +ATOM 37 CA ALA B 9 18.108 11.148 -6.148 0.015 +ATOM 38 CB ALA B 9 17.469 10.959 -6.301 0.067 +ATOM 39 CA ALA B 10 21.205 10.398 -3.957 0.000 +ATOM 40 CB ALA B 10 21.260 10.818 -3.414 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7303.44 ENERGY -2.47350E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.150 0.323 0.711 0.081 +ATOM 3 CA ALA A 2 4.914 -3.545 0.000 0.004 +ATOM 4 CB ALA A 2 4.671 -4.206 -0.224 0.014 +ATOM 5 CA ALA A 3 8.248 -2.855 -1.811 0.006 +ATOM 6 CB ALA A 3 8.888 -2.535 -2.062 0.023 +ATOM 7 CA ALA A 4 10.259 -3.129 1.354 0.031 +ATOM 8 CB ALA A 4 9.951 -2.630 1.799 0.038 +ATOM 9 CA ALA A 5 8.698 -6.503 1.970 0.012 +ATOM 10 CB ALA A 5 7.926 -6.456 1.771 0.083 +ATOM 11 CA ALA A 6 9.436 -7.354 -1.626 0.021 +ATOM 12 CB ALA A 6 8.932 -7.003 -2.037 0.074 +ATOM 13 CA ALA A 7 13.128 -6.595 -1.442 0.010 +ATOM 14 CB ALA A 7 13.801 -6.518 -1.121 0.059 +ATOM 15 CA ALA A 8 13.430 -9.246 1.310 0.087 +ATOM 16 CB ALA A 8 13.234 -9.276 1.970 0.060 +ATOM 17 CA ALA A 9 11.617 -11.610 -0.940 0.051 +ATOM 18 CB ALA A 9 10.849 -11.410 -1.034 0.117 +ATOM 19 CA ALA A 10 14.267 -11.007 -3.642 0.015 +ATOM 20 CB ALA A 10 14.055 -10.787 -4.337 0.061 +TER +ATOM 21 CA ALA B 1 17.124 -1.035 -5.553 0.006 +ATOM 22 CB ALA B 1 17.771 -1.216 -5.785 0.009 +ATOM 23 CA ALA B 2 15.587 1.867 -7.538 0.006 +ATOM 24 CB ALA B 2 15.421 2.525 -7.262 0.049 +ATOM 25 CA ALA B 3 16.820 3.622 -10.699 0.037 +ATOM 26 CB ALA B 3 17.134 3.404 -11.353 0.066 +ATOM 27 CA ALA B 4 13.443 5.347 -10.952 0.017 +ATOM 28 CB ALA B 4 12.950 5.014 -10.523 0.037 +ATOM 29 CA ALA B 5 15.158 8.699 -10.360 0.016 +ATOM 30 CB ALA B 5 14.928 9.424 -10.191 0.003 +ATOM 31 CA ALA B 6 15.259 7.880 -6.649 0.034 +ATOM 32 CB ALA B 6 14.829 7.399 -6.409 0.051 +ATOM 33 CA ALA B 7 18.729 6.431 -6.983 0.021 +ATOM 34 CB ALA B 7 18.915 5.769 -7.132 0.034 +ATOM 35 CA ALA B 8 19.698 9.208 -9.303 0.013 +ATOM 36 CB ALA B 8 19.698 9.484 -10.017 0.034 +ATOM 37 CA ALA B 9 18.478 11.679 -6.657 0.012 +ATOM 38 CB ALA B 9 17.806 11.850 -6.429 0.070 +ATOM 39 CA ALA B 10 21.252 10.447 -4.280 0.000 +ATOM 40 CB ALA B 10 21.076 10.224 -3.600 0.028 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7312.47 ENERGY -1.97731E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.048 +ATOM 2 CB ALA A 1 3.969 0.563 0.287 0.044 +ATOM 3 CA ALA A 2 4.147 -3.721 0.000 0.014 +ATOM 4 CB ALA A 2 4.191 -4.393 -0.263 0.043 +ATOM 5 CA ALA A 3 7.183 -3.185 -2.016 0.036 +ATOM 6 CB ALA A 3 7.327 -2.479 -2.149 0.114 +ATOM 7 CA ALA A 4 9.165 -2.606 1.180 0.025 +ATOM 8 CB ALA A 4 9.406 -1.915 1.260 0.146 +ATOM 9 CA ALA A 5 7.319 -5.276 3.126 0.003 +ATOM 10 CB ALA A 5 6.643 -4.951 3.117 0.034 +ATOM 11 CA ALA A 6 7.678 -7.461 -0.038 0.020 +ATOM 12 CB ALA A 6 7.154 -7.551 -0.614 0.107 +ATOM 13 CA ALA A 7 11.341 -6.533 -0.236 0.009 +ATOM 14 CB ALA A 7 11.932 -6.123 -0.075 0.241 +ATOM 15 CA ALA A 8 12.112 -8.963 2.594 0.019 +ATOM 16 CB ALA A 8 11.623 -8.889 3.095 0.021 +ATOM 17 CA ALA A 9 10.860 -11.892 0.510 0.046 +ATOM 18 CB ALA A 9 10.293 -11.512 0.191 0.068 +ATOM 19 CA ALA A 10 13.033 -10.772 -2.405 0.010 +ATOM 20 CB ALA A 10 12.480 -10.328 -2.596 0.031 +TER +ATOM 21 CA ALA B 1 16.057 -1.682 -6.725 0.004 +ATOM 22 CB ALA B 1 16.485 -1.910 -7.342 0.089 +ATOM 23 CA ALA B 2 13.927 0.832 -8.584 0.021 +ATOM 24 CB ALA B 2 13.546 1.437 -8.323 0.031 +ATOM 25 CA ALA B 3 16.136 1.693 -11.476 0.009 +ATOM 26 CB ALA B 3 16.370 1.038 -11.780 0.019 +ATOM 27 CA ALA B 4 13.251 3.620 -12.988 0.005 +ATOM 28 CB ALA B 4 12.492 3.532 -12.778 0.061 +ATOM 29 CA ALA B 5 13.840 7.393 -12.749 0.041 +ATOM 30 CB ALA B 5 13.338 7.925 -12.909 0.035 +ATOM 31 CA ALA B 6 14.350 7.141 -9.000 0.021 +ATOM 32 CB ALA B 6 14.009 6.637 -8.554 0.003 +ATOM 33 CA ALA B 7 17.797 5.528 -9.394 0.004 +ATOM 34 CB ALA B 7 18.035 4.842 -9.500 0.008 +ATOM 35 CA ALA B 8 18.716 8.169 -12.049 0.005 +ATOM 36 CB ALA B 8 18.490 8.405 -12.757 0.009 +ATOM 37 CA ALA B 9 17.979 11.022 -9.685 0.014 +ATOM 38 CB ALA B 9 17.318 11.154 -9.247 0.021 +ATOM 39 CA ALA B 10 20.174 9.330 -7.143 0.000 +ATOM 40 CB ALA B 10 20.007 9.014 -6.556 0.018 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7322.47 ENERGY -1.88129E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.553 -0.178 0.270 0.113 +ATOM 3 CA ALA A 2 3.315 -3.771 0.000 0.013 +ATOM 4 CB ALA A 2 2.663 -4.129 -0.103 0.100 +ATOM 5 CA ALA A 3 6.406 -4.231 -2.202 0.008 +ATOM 6 CB ALA A 3 6.144 -3.749 -2.718 0.034 +ATOM 7 CA ALA A 4 8.418 -3.513 0.934 0.011 +ATOM 8 CB ALA A 4 8.246 -2.862 0.759 0.049 +ATOM 9 CA ALA A 5 6.770 -6.385 2.785 0.019 +ATOM 10 CB ALA A 5 6.023 -6.382 3.204 0.015 +ATOM 11 CA ALA A 6 7.476 -8.538 -0.213 0.009 +ATOM 12 CB ALA A 6 7.598 -8.790 -0.843 0.058 +ATOM 13 CA ALA A 7 11.023 -7.361 -0.460 0.020 +ATOM 14 CB ALA A 7 10.694 -6.766 -0.761 0.131 +ATOM 15 CA ALA A 8 11.888 -9.282 2.682 0.017 +ATOM 16 CB ALA A 8 11.693 -9.153 3.390 0.005 +ATOM 17 CA ALA A 9 10.984 -12.680 0.902 0.017 +ATOM 18 CB ALA A 9 10.431 -13.029 0.723 0.021 +ATOM 19 CA ALA A 10 13.044 -11.880 -2.192 0.038 +ATOM 20 CB ALA A 10 12.468 -12.327 -2.493 0.059 +TER +ATOM 21 CA ALA B 1 15.416 -3.499 -8.202 0.018 +ATOM 22 CB ALA B 1 14.907 -3.822 -8.588 0.003 +ATOM 23 CA ALA B 2 14.237 -0.102 -9.287 0.021 +ATOM 24 CB ALA B 2 14.483 0.542 -9.111 0.025 +ATOM 25 CA ALA B 3 15.979 -0.219 -12.707 0.057 +ATOM 26 CB ALA B 3 16.016 -0.838 -13.086 0.003 +ATOM 27 CA ALA B 4 13.029 1.507 -14.420 0.019 +ATOM 28 CB ALA B 4 12.432 1.747 -14.080 0.016 +ATOM 29 CA ALA B 5 14.148 5.084 -14.412 0.001 +ATOM 30 CB ALA B 5 13.840 5.840 -14.345 0.020 +ATOM 31 CA ALA B 6 14.022 5.254 -10.644 0.009 +ATOM 32 CB ALA B 6 13.714 4.787 -10.206 0.007 +ATOM 33 CA ALA B 7 17.692 4.228 -10.579 0.004 +ATOM 34 CB ALA B 7 17.630 3.445 -10.401 0.031 +ATOM 35 CA ALA B 8 18.312 6.459 -13.530 0.014 +ATOM 36 CB ALA B 8 18.094 6.375 -14.231 0.048 +ATOM 37 CA ALA B 9 17.338 9.472 -11.487 0.004 +ATOM 38 CB ALA B 9 16.711 9.064 -11.367 0.062 +ATOM 39 CA ALA B 10 20.470 8.916 -9.490 0.000 +ATOM 40 CB ALA B 10 20.470 8.888 -8.730 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7332.47 ENERGY -2.81117E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.203 0.241 0.654 0.049 +ATOM 3 CA ALA A 2 4.801 -3.651 0.000 0.006 +ATOM 4 CB ALA A 2 4.339 -4.240 -0.302 0.178 +ATOM 5 CA ALA A 3 7.276 -2.895 -2.831 0.004 +ATOM 6 CB ALA A 3 7.214 -2.316 -3.274 0.006 +ATOM 7 CA ALA A 4 9.989 -3.783 -0.442 0.012 +ATOM 8 CB ALA A 4 10.141 -3.762 0.300 0.021 +ATOM 9 CA ALA A 5 8.746 -7.381 -0.207 0.054 +ATOM 10 CB ALA A 5 8.018 -7.124 -0.194 0.092 +ATOM 11 CA ALA A 6 9.334 -7.835 -3.925 0.071 +ATOM 12 CB ALA A 6 8.849 -7.321 -4.006 0.114 +ATOM 13 CA ALA A 7 12.854 -6.414 -3.623 0.012 +ATOM 14 CB ALA A 7 12.976 -5.720 -3.691 0.050 +ATOM 15 CA ALA A 8 13.458 -8.592 -0.528 0.016 +ATOM 16 CB ALA A 8 13.211 -8.400 0.158 0.048 +ATOM 17 CA ALA A 9 12.937 -11.485 -2.860 0.046 +ATOM 18 CB ALA A 9 12.217 -11.629 -3.005 0.037 +ATOM 19 CA ALA A 10 15.860 -10.699 -5.234 0.012 +ATOM 20 CB ALA A 10 16.088 -11.311 -5.519 0.032 +TER +ATOM 21 CA ALA B 1 17.173 -0.739 -10.140 0.014 +ATOM 22 CB ALA B 1 17.468 -0.871 -10.804 0.015 +ATOM 23 CA ALA B 2 16.159 2.843 -9.282 0.024 +ATOM 24 CB ALA B 2 16.048 3.216 -8.677 0.063 +ATOM 25 CA ALA B 3 17.658 4.080 -12.484 0.027 +ATOM 26 CB ALA B 3 17.847 3.755 -13.158 0.014 +ATOM 27 CA ALA B 4 14.263 5.619 -13.344 0.006 +ATOM 28 CB ALA B 4 13.917 5.457 -12.609 0.017 +ATOM 29 CA ALA B 5 15.567 9.167 -12.558 0.004 +ATOM 30 CB ALA B 5 15.422 9.840 -12.995 0.076 +ATOM 31 CA ALA B 6 15.921 8.266 -8.900 0.023 +ATOM 32 CB ALA B 6 15.569 7.658 -8.547 0.089 +ATOM 33 CA ALA B 7 19.601 7.367 -9.293 0.014 +ATOM 34 CB ALA B 7 19.373 6.777 -9.631 0.022 +ATOM 35 CA ALA B 8 20.098 10.474 -11.410 0.020 +ATOM 36 CB ALA B 8 19.687 10.632 -11.971 0.025 +ATOM 37 CA ALA B 9 19.364 12.746 -8.426 0.010 +ATOM 38 CB ALA B 9 18.751 12.568 -8.167 0.068 +ATOM 39 CA ALA B 10 22.819 12.152 -7.045 0.000 +ATOM 40 CB ALA B 10 23.238 11.871 -6.433 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7342.18 ENERGY -2.11369E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.261 0.541 0.376 0.012 +ATOM 3 CA ALA A 2 5.389 -3.498 0.000 0.020 +ATOM 4 CB ALA A 2 5.060 -4.084 0.023 0.004 +ATOM 5 CA ALA A 3 7.347 -2.336 -2.989 0.023 +ATOM 6 CB ALA A 3 7.064 -1.672 -3.107 0.020 +ATOM 7 CA ALA A 4 10.543 -3.492 -1.304 0.015 +ATOM 8 CB ALA A 4 10.943 -3.281 -0.721 0.041 +ATOM 9 CA ALA A 5 8.941 -6.942 -1.606 0.015 +ATOM 10 CB ALA A 5 8.234 -6.859 -1.319 0.032 +ATOM 11 CA ALA A 6 9.699 -7.076 -5.354 0.048 +ATOM 12 CB ALA A 6 9.918 -7.189 -6.080 0.115 +ATOM 13 CA ALA A 7 13.176 -5.777 -4.883 0.026 +ATOM 14 CB ALA A 7 13.456 -5.088 -4.997 0.079 +ATOM 15 CA ALA A 8 13.819 -8.318 -2.133 0.005 +ATOM 16 CB ALA A 8 13.400 -8.368 -1.538 0.067 +ATOM 17 CA ALA A 9 12.625 -11.128 -4.365 0.031 +ATOM 18 CB ALA A 9 12.107 -11.546 -4.756 0.005 +ATOM 19 CA ALA A 10 15.723 -11.417 -6.460 0.018 +ATOM 20 CB ALA A 10 15.640 -10.881 -6.945 0.018 +TER +ATOM 21 CA ALA B 1 16.574 0.741 -9.071 0.032 +ATOM 22 CB ALA B 1 16.319 0.800 -9.756 0.060 +ATOM 23 CA ALA B 2 16.416 4.439 -7.958 0.005 +ATOM 24 CB ALA B 2 16.864 4.785 -7.523 0.096 +ATOM 25 CA ALA B 3 17.993 5.574 -11.241 0.011 +ATOM 26 CB ALA B 3 18.105 5.204 -11.787 0.025 +ATOM 27 CA ALA B 4 14.879 7.561 -12.233 0.015 +ATOM 28 CB ALA B 4 14.346 7.150 -11.951 0.132 +ATOM 29 CA ALA B 5 15.459 11.053 -10.781 0.004 +ATOM 30 CB ALA B 5 14.844 11.448 -10.740 0.024 +ATOM 31 CA ALA B 6 15.944 9.682 -7.326 0.015 +ATOM 32 CB ALA B 6 15.816 8.997 -7.280 0.044 +ATOM 33 CA ALA B 7 19.515 8.805 -8.075 0.021 +ATOM 34 CB ALA B 7 19.509 8.208 -8.458 0.090 +ATOM 35 CA ALA B 8 19.811 11.890 -10.312 0.030 +ATOM 36 CB ALA B 8 19.319 12.094 -10.783 0.039 +ATOM 37 CA ALA B 9 20.067 13.947 -7.175 0.016 +ATOM 38 CB ALA B 9 19.504 14.023 -6.708 0.025 +ATOM 39 CA ALA B 10 22.824 11.783 -5.540 0.000 +ATOM 40 CB ALA B 10 22.488 11.145 -5.271 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7349.92 ENERGY -2.04934E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 3.707 0.549 0.460 0.060 +ATOM 3 CA ALA A 2 5.497 -3.473 0.000 0.016 +ATOM 4 CB ALA A 2 5.224 -4.113 0.256 0.082 +ATOM 5 CA ALA A 3 7.439 -2.676 -3.136 0.017 +ATOM 6 CB ALA A 3 7.713 -2.355 -3.687 0.050 +ATOM 7 CA ALA A 4 10.713 -3.360 -1.434 0.029 +ATOM 8 CB ALA A 4 11.197 -3.037 -0.920 0.072 +ATOM 9 CA ALA A 5 9.501 -6.924 -0.801 0.023 +ATOM 10 CB ALA A 5 8.947 -7.528 -0.802 0.057 +ATOM 11 CA ALA A 6 9.584 -7.410 -4.582 0.013 +ATOM 12 CB ALA A 6 9.064 -6.985 -4.848 0.050 +ATOM 13 CA ALA A 7 13.291 -6.620 -4.660 0.003 +ATOM 14 CB ALA A 7 13.762 -5.950 -4.775 0.019 +ATOM 15 CA ALA A 8 14.086 -8.769 -1.699 0.009 +ATOM 16 CB ALA A 8 13.467 -8.841 -1.245 0.092 +ATOM 17 CA ALA A 9 12.709 -11.746 -3.584 0.036 +ATOM 18 CB ALA A 9 12.075 -11.402 -3.524 0.017 +ATOM 19 CA ALA A 10 15.563 -11.460 -6.023 0.018 +ATOM 20 CB ALA A 10 14.962 -11.418 -6.469 0.077 +TER +ATOM 21 CA ALA B 1 16.142 -1.019 -8.816 0.040 +ATOM 22 CB ALA B 1 15.508 -1.144 -9.176 0.052 +ATOM 23 CA ALA B 2 16.148 2.674 -7.897 0.044 +ATOM 24 CB ALA B 2 16.601 2.971 -7.473 0.147 +ATOM 25 CA ALA B 3 17.639 3.917 -11.147 0.056 +ATOM 26 CB ALA B 3 17.836 3.458 -11.709 0.011 +ATOM 27 CA ALA B 4 14.587 5.948 -12.111 0.008 +ATOM 28 CB ALA B 4 13.999 5.556 -11.951 0.089 +ATOM 29 CA ALA B 5 15.319 9.611 -11.802 0.004 +ATOM 30 CB ALA B 5 14.863 10.178 -11.926 0.012 +ATOM 31 CA ALA B 6 16.115 9.010 -8.207 0.013 +ATOM 32 CB ALA B 6 15.734 8.557 -7.843 0.042 +ATOM 33 CA ALA B 7 19.507 7.644 -9.258 0.005 +ATOM 34 CB ALA B 7 19.803 7.300 -9.838 0.053 +ATOM 35 CA ALA B 8 19.870 10.515 -11.675 0.046 +ATOM 36 CB ALA B 8 19.313 10.671 -12.190 0.044 +ATOM 37 CA ALA B 9 20.214 13.023 -8.822 0.018 +ATOM 38 CB ALA B 9 19.553 13.067 -8.567 0.012 +ATOM 39 CA ALA B 10 22.973 11.009 -7.104 0.000 +ATOM 40 CB ALA B 10 22.873 10.332 -7.110 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7359.92 ENERGY -3.09377E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.116 0.612 0.249 0.004 +ATOM 3 CA ALA A 2 4.934 -3.601 0.000 0.020 +ATOM 4 CB ALA A 2 4.582 -4.104 -0.294 0.039 +ATOM 5 CA ALA A 3 7.398 -2.931 -2.752 0.005 +ATOM 6 CB ALA A 3 7.661 -2.638 -3.418 0.106 +ATOM 7 CA ALA A 4 10.206 -2.823 -0.274 0.001 +ATOM 8 CB ALA A 4 10.824 -2.757 0.222 0.018 +ATOM 9 CA ALA A 5 9.201 -6.222 1.110 0.010 +ATOM 10 CB ALA A 5 8.628 -6.537 1.475 0.021 +ATOM 11 CA ALA A 6 8.821 -7.670 -2.387 0.026 +ATOM 12 CB ALA A 6 8.160 -7.539 -2.598 0.129 +ATOM 13 CA ALA A 7 12.044 -6.042 -3.512 0.025 +ATOM 14 CB ALA A 7 12.433 -5.481 -3.196 0.047 +ATOM 15 CA ALA A 8 13.937 -7.919 -0.771 0.017 +ATOM 16 CB ALA A 8 13.743 -7.926 -0.069 0.098 +ATOM 17 CA ALA A 9 12.477 -11.134 -2.087 0.076 +ATOM 18 CB ALA A 9 11.751 -10.858 -1.907 0.035 +ATOM 19 CA ALA A 10 14.507 -10.759 -5.292 0.022 +ATOM 20 CB ALA A 10 14.091 -10.970 -5.930 0.030 +TER +ATOM 21 CA ALA B 1 16.447 -2.417 -7.730 0.018 +ATOM 22 CB ALA B 1 16.419 -2.391 -8.494 0.054 +ATOM 23 CA ALA B 2 15.336 1.241 -7.481 0.019 +ATOM 24 CB ALA B 2 15.322 1.824 -6.969 0.018 +ATOM 25 CA ALA B 3 15.805 1.891 -11.247 0.020 +ATOM 26 CB ALA B 3 16.016 1.368 -11.703 0.172 +ATOM 27 CA ALA B 4 12.708 4.091 -11.313 0.016 +ATOM 28 CB ALA B 4 12.570 4.009 -10.530 0.055 +ATOM 29 CA ALA B 5 14.356 7.413 -12.065 0.049 +ATOM 30 CB ALA B 5 14.037 8.080 -12.151 0.009 +ATOM 31 CA ALA B 6 15.908 7.419 -8.644 0.008 +ATOM 32 CB ALA B 6 15.625 7.257 -8.001 0.049 +ATOM 33 CA ALA B 7 18.998 5.790 -10.034 0.017 +ATOM 34 CB ALA B 7 18.926 5.306 -10.620 0.049 +ATOM 35 CA ALA B 8 19.490 8.491 -12.787 0.005 +ATOM 36 CB ALA B 8 19.019 8.671 -13.295 0.044 +ATOM 37 CA ALA B 9 19.457 11.284 -10.238 0.033 +ATOM 38 CB ALA B 9 19.119 11.267 -9.605 0.038 +ATOM 39 CA ALA B 10 23.342 11.303 -9.946 0.000 +ATOM 40 CB ALA B 10 23.990 10.997 -10.207 0.016 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7369.92 ENERGY -2.97869E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.031 +ATOM 2 CB ALA A 1 4.529 0.109 0.153 0.062 +ATOM 3 CA ALA A 2 4.634 -3.656 0.000 0.018 +ATOM 4 CB ALA A 2 4.300 -3.964 -0.602 0.007 +ATOM 5 CA ALA A 3 7.060 -3.092 -2.907 0.003 +ATOM 6 CB ALA A 3 6.473 -2.642 -3.114 0.037 +ATOM 7 CA ALA A 4 9.701 -2.009 -0.443 0.006 +ATOM 8 CB ALA A 4 9.836 -1.492 0.066 0.068 +ATOM 9 CA ALA A 5 9.132 -5.214 1.431 0.052 +ATOM 10 CB ALA A 5 8.635 -5.377 1.972 0.039 +ATOM 11 CA ALA A 6 8.422 -7.119 -1.811 0.004 +ATOM 12 CB ALA A 6 7.918 -7.270 -2.302 0.071 +ATOM 13 CA ALA A 7 11.795 -6.001 -3.129 0.011 +ATOM 14 CB ALA A 7 11.839 -5.238 -2.985 0.070 +ATOM 15 CA ALA A 8 13.344 -6.884 0.223 0.039 +ATOM 16 CB ALA A 8 13.276 -6.522 0.874 0.075 +ATOM 17 CA ALA A 9 12.047 -10.433 -0.236 0.044 +ATOM 18 CB ALA A 9 11.569 -10.830 0.090 0.124 +ATOM 19 CA ALA A 10 13.137 -10.464 -3.759 0.056 +ATOM 20 CB ALA A 10 12.663 -10.672 -4.312 0.031 +TER +ATOM 21 CA ALA B 1 16.919 -3.690 -7.250 0.004 +ATOM 22 CB ALA B 1 16.808 -3.738 -7.946 0.026 +ATOM 23 CA ALA B 2 15.126 -0.510 -8.155 0.000 +ATOM 24 CB ALA B 2 15.448 0.179 -8.012 0.022 +ATOM 25 CA ALA B 3 14.273 -0.654 -11.849 0.007 +ATOM 26 CB ALA B 3 14.346 -1.374 -11.908 0.051 +ATOM 27 CA ALA B 4 11.809 2.200 -11.500 0.009 +ATOM 28 CB ALA B 4 11.666 2.753 -10.995 0.049 +ATOM 29 CA ALA B 5 14.059 4.844 -13.040 0.020 +ATOM 30 CB ALA B 5 14.055 5.274 -13.564 0.097 +ATOM 31 CA ALA B 6 15.943 4.870 -9.720 0.031 +ATOM 32 CB ALA B 6 15.306 4.860 -9.311 0.050 +ATOM 33 CA ALA B 7 18.835 3.008 -11.372 0.006 +ATOM 34 CB ALA B 7 19.131 2.349 -11.649 0.004 +ATOM 35 CA ALA B 8 18.179 4.684 -14.716 0.011 +ATOM 36 CB ALA B 8 17.633 4.183 -14.956 0.018 +ATOM 37 CA ALA B 9 18.491 8.102 -13.101 0.058 +ATOM 38 CB ALA B 9 18.192 8.286 -12.503 0.116 +ATOM 39 CA ALA B 10 22.227 8.144 -13.822 0.000 +ATOM 40 CB ALA B 10 22.618 7.788 -13.318 0.077 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7379.60 ENERGY -3.21961E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.477 -0.072 0.305 0.087 +ATOM 3 CA ALA A 2 3.918 -3.755 0.000 0.033 +ATOM 4 CB ALA A 2 3.261 -4.088 0.120 0.029 +ATOM 5 CA ALA A 3 5.798 -3.765 -3.303 0.010 +ATOM 6 CB ALA A 3 5.516 -3.423 -3.865 0.047 +ATOM 7 CA ALA A 4 8.981 -2.460 -1.580 0.009 +ATOM 8 CB ALA A 4 8.951 -1.776 -1.346 0.127 +ATOM 9 CA ALA A 5 8.412 -5.136 1.118 0.008 +ATOM 10 CB ALA A 5 7.840 -4.906 1.516 0.029 +ATOM 11 CA ALA A 6 8.282 -7.903 -1.517 0.005 +ATOM 12 CB ALA A 6 7.986 -8.454 -1.925 0.035 +ATOM 13 CA ALA A 7 11.634 -6.771 -2.812 0.047 +ATOM 14 CB ALA A 7 11.311 -6.235 -3.018 0.039 +ATOM 15 CA ALA A 8 12.880 -6.235 0.789 0.056 +ATOM 16 CB ALA A 8 13.046 -6.098 1.503 0.134 +ATOM 17 CA ALA A 9 11.591 -9.747 1.777 0.062 +ATOM 18 CB ALA A 9 11.255 -10.334 2.055 0.007 +ATOM 19 CA ALA A 10 13.156 -11.311 -1.297 0.025 +ATOM 20 CB ALA A 10 13.075 -11.417 -2.043 0.066 +TER +ATOM 21 CA ALA B 1 17.062 -6.548 -6.922 0.038 +ATOM 22 CB ALA B 1 16.763 -7.234 -7.097 0.056 +ATOM 23 CA ALA B 2 14.935 -3.807 -8.376 0.066 +ATOM 24 CB ALA B 2 15.126 -3.193 -8.707 0.034 +ATOM 25 CA ALA B 3 13.879 -4.716 -11.854 0.007 +ATOM 26 CB ALA B 3 13.973 -5.380 -12.347 0.005 +ATOM 27 CA ALA B 4 11.058 -2.174 -11.845 0.005 +ATOM 28 CB ALA B 4 10.737 -1.891 -11.268 0.101 +ATOM 29 CA ALA B 5 12.790 0.103 -14.315 0.021 +ATOM 30 CB ALA B 5 12.944 0.693 -14.746 0.009 +ATOM 31 CA ALA B 6 15.598 0.754 -11.825 0.008 +ATOM 32 CB ALA B 6 15.533 0.998 -11.103 0.008 +ATOM 33 CA ALA B 7 17.580 -2.383 -12.695 0.011 +ATOM 34 CB ALA B 7 17.477 -3.050 -12.367 0.061 +ATOM 35 CA ALA B 8 16.824 -1.745 -16.399 0.025 +ATOM 36 CB ALA B 8 16.357 -2.113 -16.824 0.012 +ATOM 37 CA ALA B 9 18.138 1.833 -15.969 0.013 +ATOM 38 CB ALA B 9 17.720 2.197 -15.560 0.018 +ATOM 39 CA ALA B 10 21.775 0.774 -15.931 0.000 +ATOM 40 CB ALA B 10 21.999 0.372 -15.325 0.145 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7389.60 ENERGY -3.37907E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.220 0.133 0.571 0.053 +ATOM 3 CA ALA A 2 4.272 -3.742 0.000 0.009 +ATOM 4 CB ALA A 2 3.941 -4.376 0.342 0.012 +ATOM 5 CA ALA A 3 5.902 -3.874 -3.451 0.005 +ATOM 6 CB ALA A 3 5.856 -3.628 -4.215 0.069 +ATOM 7 CA ALA A 4 9.191 -2.469 -2.055 0.005 +ATOM 8 CB ALA A 4 9.388 -1.777 -2.177 0.031 +ATOM 9 CA ALA A 5 8.963 -4.909 0.824 0.044 +ATOM 10 CB ALA A 5 8.456 -4.992 1.266 0.020 +ATOM 11 CA ALA A 6 8.288 -7.715 -1.669 0.003 +ATOM 12 CB ALA A 6 7.608 -7.963 -1.536 0.020 +ATOM 13 CA ALA A 7 11.185 -6.520 -3.814 0.040 +ATOM 14 CB ALA A 7 11.483 -6.159 -4.408 0.246 +ATOM 15 CA ALA A 8 13.263 -6.083 -0.609 0.026 +ATOM 16 CB ALA A 8 13.637 -6.140 0.020 0.032 +ATOM 17 CA ALA A 9 12.457 -9.677 0.393 0.095 +ATOM 18 CB ALA A 9 11.859 -9.997 0.296 0.080 +ATOM 19 CA ALA A 10 15.334 -10.850 -1.755 0.030 +ATOM 20 CB ALA A 10 15.955 -10.671 -2.138 0.019 +TER +ATOM 21 CA ALA B 1 16.933 -7.277 -5.839 0.003 +ATOM 22 CB ALA B 1 17.268 -7.805 -6.301 0.063 +ATOM 23 CA ALA B 2 14.666 -5.041 -8.019 0.014 +ATOM 24 CB ALA B 2 14.714 -4.260 -8.071 0.014 +ATOM 25 CA ALA B 3 13.470 -5.244 -11.643 0.012 +ATOM 26 CB ALA B 3 13.115 -5.843 -11.882 0.007 +ATOM 27 CA ALA B 4 11.132 -2.316 -11.204 0.013 +ATOM 28 CB ALA B 4 11.095 -1.899 -10.594 0.045 +ATOM 29 CA ALA B 5 13.216 -0.553 -13.812 0.014 +ATOM 30 CB ALA B 5 13.088 0.117 -14.030 0.084 +ATOM 31 CA ALA B 6 16.240 -0.445 -11.508 0.001 +ATOM 32 CB ALA B 6 16.140 -0.405 -10.770 0.044 +ATOM 33 CA ALA B 7 17.818 -3.478 -13.331 0.017 +ATOM 34 CB ALA B 7 17.249 -3.903 -13.228 0.054 +ATOM 35 CA ALA B 8 16.609 -2.063 -16.614 0.003 +ATOM 36 CB ALA B 8 16.048 -1.804 -17.083 0.014 +ATOM 37 CA ALA B 9 19.221 0.682 -16.601 0.028 +ATOM 38 CB ALA B 9 19.135 1.379 -16.344 0.006 +ATOM 39 CA ALA B 10 21.843 -1.344 -14.700 0.000 +ATOM 40 CB ALA B 10 21.332 -1.256 -14.116 0.058 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7399.02 ENERGY -2.42869E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +HELIX 2 H2 ALA 16 D 22 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.039 +ATOM 2 CB ALA A 1 4.421 0.033 0.462 0.004 +ATOM 3 CA ALA A 2 4.026 -3.776 0.000 0.001 +ATOM 4 CB ALA A 2 3.824 -4.519 0.045 0.064 +ATOM 5 CA ALA A 3 5.167 -3.803 -3.692 0.007 +ATOM 6 CB ALA A 3 4.884 -3.692 -4.353 0.052 +ATOM 7 CA ALA A 4 8.464 -2.167 -2.675 0.002 +ATOM 8 CB ALA A 4 8.619 -1.623 -2.347 0.038 +ATOM 9 CA ALA A 5 9.013 -4.880 -0.056 0.012 +ATOM 10 CB ALA A 5 8.425 -5.085 0.388 0.041 +ATOM 11 CA ALA A 6 8.202 -7.409 -2.676 0.012 +ATOM 12 CB ALA A 6 7.608 -7.799 -2.443 0.048 +ATOM 13 CA ALA A 7 10.399 -5.647 -5.164 0.024 +ATOM 14 CB ALA A 7 10.838 -5.192 -5.571 0.030 +ATOM 15 CA ALA A 8 13.344 -5.846 -2.691 0.011 +ATOM 16 CB ALA A 8 13.010 -5.315 -2.340 0.091 +ATOM 17 CA ALA A 9 12.799 -9.565 -2.400 0.020 +ATOM 18 CB ALA A 9 12.481 -10.012 -2.841 0.031 +ATOM 19 CA ALA A 10 16.401 -10.429 -3.175 0.080 +ATOM 20 CB ALA A 10 16.821 -10.767 -3.680 0.059 +TER +ATOM 21 CA ALA B 1 16.428 -7.187 -6.667 0.050 +ATOM 22 CB ALA B 1 16.021 -7.792 -6.366 0.066 +ATOM 23 CA ALA B 2 14.112 -4.441 -7.854 0.002 +ATOM 24 CB ALA B 2 14.469 -3.815 -7.952 0.069 +ATOM 25 CA ALA B 3 12.861 -4.611 -11.385 0.003 +ATOM 26 CB ALA B 3 12.483 -5.177 -11.712 0.012 +ATOM 27 CA ALA B 4 11.218 -1.269 -11.363 0.007 +ATOM 28 CB ALA B 4 11.175 -1.129 -10.640 0.001 +ATOM 29 CA ALA B 5 13.206 1.419 -13.135 0.011 +ATOM 30 CB ALA B 5 12.667 1.819 -12.992 0.015 +ATOM 31 CA ALA B 6 16.174 0.302 -11.053 0.000 +ATOM 32 CB ALA B 6 16.035 0.514 -10.401 0.011 +ATOM 33 CA ALA B 7 16.597 -2.804 -13.217 0.022 +ATOM 34 CB ALA B 7 16.051 -3.293 -13.144 0.017 +ATOM 35 CA ALA B 8 16.204 -0.870 -16.473 0.067 +ATOM 36 CB ALA B 8 15.605 -0.449 -16.676 0.089 +ATOM 37 CA ALA B 9 18.803 1.725 -15.599 0.017 +ATOM 38 CB ALA B 9 18.844 2.339 -15.201 0.042 +ATOM 39 CA ALA B 10 21.121 -0.887 -14.036 0.000 +ATOM 40 CB ALA B 10 20.550 -0.858 -13.464 0.010 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7408.46 ENERGY -2.12898E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.503 0.062 0.279 0.015 +ATOM 3 CA ALA A 2 3.912 -3.798 0.000 0.011 +ATOM 4 CB ALA A 2 3.614 -4.478 -0.119 0.010 +ATOM 5 CA ALA A 3 4.208 -4.041 -3.836 0.027 +ATOM 6 CB ALA A 3 3.842 -3.947 -4.470 0.045 +ATOM 7 CA ALA A 4 7.432 -2.039 -3.447 0.015 +ATOM 8 CB ALA A 4 7.694 -1.384 -3.263 0.017 +ATOM 9 CA ALA A 5 8.553 -4.711 -0.904 0.000 +ATOM 10 CB ALA A 5 8.357 -5.097 -0.306 0.038 +ATOM 11 CA ALA A 6 7.269 -7.511 -3.081 0.015 +ATOM 12 CB ALA A 6 6.638 -7.554 -3.363 0.028 +ATOM 13 CA ALA A 7 9.551 -6.267 -5.869 0.011 +ATOM 14 CB ALA A 7 9.486 -5.667 -6.221 0.040 +ATOM 15 CA ALA A 8 12.416 -6.213 -3.375 0.014 +ATOM 16 CB ALA A 8 12.217 -6.039 -2.678 0.088 +ATOM 17 CA ALA A 9 12.567 -10.001 -3.344 0.004 +ATOM 18 CB ALA A 9 12.281 -10.420 -3.795 0.018 +ATOM 19 CA ALA A 10 16.344 -9.923 -3.578 0.015 +ATOM 20 CB ALA A 10 16.731 -10.403 -3.913 0.007 +TER +ATOM 21 CA ALA B 1 16.509 -7.455 -7.711 0.014 +ATOM 22 CB ALA B 1 16.104 -8.055 -7.910 0.030 +ATOM 23 CA ALA B 2 13.983 -4.560 -8.145 0.052 +ATOM 24 CB ALA B 2 14.034 -3.963 -8.758 0.137 +ATOM 25 CA ALA B 3 11.828 -5.101 -11.331 0.025 +ATOM 26 CB ALA B 3 11.209 -5.442 -11.080 0.036 +ATOM 27 CA ALA B 4 10.623 -1.477 -11.041 0.017 +ATOM 28 CB ALA B 4 10.397 -1.199 -10.405 0.049 +ATOM 29 CA ALA B 5 12.806 0.454 -13.505 0.008 +ATOM 30 CB ALA B 5 12.623 0.868 -14.086 0.024 +ATOM 31 CA ALA B 6 15.651 0.165 -11.120 0.009 +ATOM 32 CB ALA B 6 15.180 0.149 -10.597 0.072 +ATOM 33 CA ALA B 7 16.192 -3.296 -12.417 0.011 +ATOM 34 CB ALA B 7 15.703 -3.902 -12.645 0.072 +ATOM 35 CA ALA B 8 15.741 -2.121 -16.024 0.003 +ATOM 36 CB ALA B 8 15.073 -2.030 -16.325 0.087 +ATOM 37 CA ALA B 9 17.672 1.171 -15.550 0.006 +ATOM 38 CB ALA B 9 17.095 1.335 -15.052 0.005 +ATOM 39 CA ALA B 10 21.119 -0.445 -14.993 0.000 +ATOM 40 CB ALA B 10 21.653 -0.025 -14.718 0.202 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7418.46 ENERGY -1.95198E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.135 0.274 0.597 0.008 +ATOM 3 CA ALA A 2 3.830 -3.829 0.000 0.024 +ATOM 4 CB ALA A 2 3.425 -4.187 0.493 0.053 +ATOM 5 CA ALA A 3 3.755 -4.071 -3.790 0.006 +ATOM 6 CB ALA A 3 3.349 -3.572 -4.235 0.013 +ATOM 7 CA ALA A 4 7.390 -3.106 -3.940 0.004 +ATOM 8 CB ALA A 4 7.667 -2.422 -3.819 0.031 +ATOM 9 CA ALA A 5 8.119 -5.420 -0.963 0.030 +ATOM 10 CB ALA A 5 8.159 -4.821 -0.452 0.016 +ATOM 11 CA ALA A 6 6.740 -8.414 -2.839 0.002 +ATOM 12 CB ALA A 6 6.064 -8.495 -3.042 0.056 +ATOM 13 CA ALA A 7 8.541 -7.460 -5.984 0.015 +ATOM 14 CB ALA A 7 8.135 -7.156 -6.517 0.066 +ATOM 15 CA ALA A 8 11.700 -6.640 -4.050 0.002 +ATOM 16 CB ALA A 8 11.480 -6.536 -3.440 0.008 +ATOM 17 CA ALA A 9 12.425 -10.187 -3.099 0.000 +ATOM 18 CB ALA A 9 12.104 -10.602 -3.704 0.026 +ATOM 19 CA ALA A 10 16.185 -9.609 -3.318 0.005 +ATOM 20 CB ALA A 10 16.643 -9.929 -3.804 0.044 +TER +ATOM 21 CA ALA B 1 17.200 -6.701 -7.338 0.032 +ATOM 22 CB ALA B 1 17.124 -7.408 -7.470 0.013 +ATOM 23 CA ALA B 2 13.811 -5.238 -8.389 0.002 +ATOM 24 CB ALA B 2 13.382 -4.748 -8.838 0.025 +ATOM 25 CA ALA B 3 11.183 -6.591 -10.760 0.036 +ATOM 26 CB ALA B 3 10.378 -6.451 -10.490 0.172 +ATOM 27 CA ALA B 4 9.707 -2.957 -10.777 0.049 +ATOM 28 CB ALA B 4 9.907 -2.475 -10.214 0.016 +ATOM 29 CA ALA B 5 12.268 -2.124 -13.504 0.037 +ATOM 30 CB ALA B 5 12.107 -1.607 -14.071 0.038 +ATOM 31 CA ALA B 6 15.021 -1.372 -11.028 0.010 +ATOM 32 CB ALA B 6 15.330 -1.492 -10.331 0.021 +ATOM 33 CA ALA B 7 17.078 -4.078 -12.570 0.030 +ATOM 34 CB ALA B 7 16.975 -4.792 -12.376 0.046 +ATOM 35 CA ALA B 8 16.046 -2.940 -15.992 0.015 +ATOM 36 CB ALA B 8 15.414 -3.264 -16.154 0.008 +ATOM 37 CA ALA B 9 18.034 0.318 -15.668 0.004 +ATOM 38 CB ALA B 9 18.036 0.515 -15.016 0.030 +ATOM 39 CA ALA B 10 21.105 -0.986 -17.506 0.000 +ATOM 40 CB ALA B 10 21.461 -0.362 -17.686 0.047 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7428.46 ENERGY -2.75023E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.319 0.389 0.277 0.017 +ATOM 3 CA ALA A 2 3.735 -3.811 0.000 0.034 +ATOM 4 CB ALA A 2 3.247 -4.255 0.411 0.026 +ATOM 5 CA ALA A 3 2.973 -4.010 -3.684 0.034 +ATOM 6 CB ALA A 3 2.326 -3.762 -3.924 0.019 +ATOM 7 CA ALA A 4 6.342 -2.602 -4.588 0.101 +ATOM 8 CB ALA A 4 6.849 -2.081 -4.708 0.036 +ATOM 9 CA ALA A 5 8.083 -5.050 -2.288 0.031 +ATOM 10 CB ALA A 5 8.180 -5.125 -1.572 0.040 +ATOM 11 CA ALA A 6 6.647 -7.749 -4.466 0.018 +ATOM 12 CB ALA A 6 6.064 -7.529 -4.020 0.060 +ATOM 13 CA ALA A 7 8.095 -5.932 -7.413 0.014 +ATOM 14 CB ALA A 7 7.851 -5.261 -7.680 0.121 +ATOM 15 CA ALA A 8 11.348 -5.584 -5.480 0.015 +ATOM 16 CB ALA A 8 11.141 -5.198 -4.898 0.105 +ATOM 17 CA ALA A 9 12.056 -9.341 -5.976 0.017 +ATOM 18 CB ALA A 9 11.754 -9.838 -6.387 0.088 +ATOM 19 CA ALA A 10 15.826 -8.885 -5.631 0.006 +ATOM 20 CB ALA A 10 15.658 -9.527 -5.819 0.049 +TER +ATOM 21 CA ALA B 1 17.897 -5.580 -8.140 0.015 +ATOM 22 CB ALA B 1 17.752 -6.267 -8.040 0.081 +ATOM 23 CA ALA B 2 14.659 -3.750 -8.507 0.006 +ATOM 24 CB ALA B 2 14.577 -3.041 -8.323 0.008 +ATOM 25 CA ALA B 3 12.154 -4.911 -11.135 0.025 +ATOM 26 CB ALA B 3 11.606 -5.241 -10.746 0.022 +ATOM 27 CA ALA B 4 10.395 -1.536 -11.032 0.012 +ATOM 28 CB ALA B 4 10.514 -1.498 -10.326 0.040 +ATOM 29 CA ALA B 5 11.506 0.700 -13.943 0.006 +ATOM 30 CB ALA B 5 11.308 1.407 -14.154 0.029 +ATOM 31 CA ALA B 6 13.902 1.548 -11.088 0.018 +ATOM 32 CB ALA B 6 13.888 1.175 -10.412 0.029 +ATOM 33 CA ALA B 7 16.702 -0.337 -12.939 0.043 +ATOM 34 CB ALA B 7 16.272 -0.709 -12.469 0.003 +ATOM 35 CA ALA B 8 15.832 1.022 -16.373 0.010 +ATOM 36 CB ALA B 8 15.134 0.912 -16.617 0.074 +ATOM 37 CA ALA B 9 17.961 4.026 -15.616 0.007 +ATOM 38 CB ALA B 9 17.871 4.133 -14.903 0.008 +ATOM 39 CA ALA B 10 21.179 2.149 -16.337 0.000 +ATOM 40 CB ALA B 10 21.830 2.480 -16.407 0.050 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7438.39 ENERGY -2.23392E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.203 0.156 0.631 0.025 +ATOM 3 CA ALA A 2 4.074 -3.751 0.000 0.018 +ATOM 4 CB ALA A 2 3.747 -4.341 0.330 0.073 +ATOM 5 CA ALA A 3 3.946 -3.977 -3.793 0.005 +ATOM 6 CB ALA A 3 3.523 -3.569 -4.213 0.015 +ATOM 7 CA ALA A 4 7.457 -2.504 -3.992 0.017 +ATOM 8 CB ALA A 4 7.702 -1.866 -3.732 0.007 +ATOM 9 CA ALA A 5 8.743 -5.321 -1.815 0.017 +ATOM 10 CB ALA A 5 8.712 -5.495 -1.081 0.034 +ATOM 11 CA ALA A 6 7.202 -7.779 -4.206 0.002 +ATOM 12 CB ALA A 6 6.508 -7.791 -4.429 0.035 +ATOM 13 CA ALA A 7 8.905 -5.784 -7.037 0.007 +ATOM 14 CB ALA A 7 8.453 -5.197 -6.952 0.022 +ATOM 15 CA ALA A 8 12.253 -6.059 -5.351 0.023 +ATOM 16 CB ALA A 8 11.823 -5.898 -4.789 0.007 +ATOM 17 CA ALA A 9 12.993 -9.565 -6.544 0.013 +ATOM 18 CB ALA A 9 12.593 -9.794 -7.203 0.053 +ATOM 19 CA ALA A 10 16.743 -8.963 -6.983 0.006 +ATOM 20 CB ALA A 10 17.165 -9.254 -7.457 0.022 +TER +ATOM 21 CA ALA B 1 19.282 -4.829 -7.494 0.021 +ATOM 22 CB ALA B 1 19.350 -5.652 -7.454 0.030 +ATOM 23 CA ALA B 2 16.153 -3.340 -8.927 0.005 +ATOM 24 CB ALA B 2 16.261 -2.597 -8.858 0.041 +ATOM 25 CA ALA B 3 13.770 -4.101 -11.701 0.020 +ATOM 26 CB ALA B 3 13.508 -4.755 -11.908 0.067 +ATOM 27 CA ALA B 4 11.583 -1.094 -10.554 0.067 +ATOM 28 CB ALA B 4 11.448 -1.076 -9.805 0.040 +ATOM 29 CA ALA B 5 12.340 1.522 -13.199 0.055 +ATOM 30 CB ALA B 5 12.744 2.145 -13.246 0.242 +ATOM 31 CA ALA B 6 15.139 2.845 -11.004 0.003 +ATOM 32 CB ALA B 6 15.057 2.817 -10.203 0.039 +ATOM 33 CA ALA B 7 16.976 -0.005 -12.769 0.018 +ATOM 34 CB ALA B 7 17.001 -0.784 -12.683 0.021 +ATOM 35 CA ALA B 8 16.551 1.603 -16.198 0.012 +ATOM 36 CB ALA B 8 15.939 1.401 -16.657 0.081 +ATOM 37 CA ALA B 9 18.537 4.612 -14.954 0.027 +ATOM 38 CB ALA B 9 18.253 4.540 -14.242 0.061 +ATOM 39 CA ALA B 10 21.873 3.127 -15.775 0.000 +ATOM 40 CB ALA B 10 22.407 3.658 -15.929 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7448.39 ENERGY -2.62434E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.125 0.615 0.315 0.010 +ATOM 3 CA ALA A 2 3.947 -3.803 0.000 0.022 +ATOM 4 CB ALA A 2 3.490 -4.362 0.024 0.017 +ATOM 5 CA ALA A 3 4.533 -3.747 -3.774 0.016 +ATOM 6 CB ALA A 3 4.210 -3.400 -4.332 0.032 +ATOM 7 CA ALA A 4 7.867 -2.000 -3.231 0.020 +ATOM 8 CB ALA A 4 8.070 -1.383 -2.856 0.006 +ATOM 9 CA ALA A 5 9.175 -5.093 -1.441 0.001 +ATOM 10 CB ALA A 5 8.923 -5.348 -0.885 0.005 +ATOM 11 CA ALA A 6 7.537 -7.230 -4.174 0.029 +ATOM 12 CB ALA A 6 6.943 -6.956 -3.798 0.004 +ATOM 13 CA ALA A 7 9.499 -5.169 -6.699 0.019 +ATOM 14 CB ALA A 7 9.328 -4.513 -6.981 0.011 +ATOM 15 CA ALA A 8 12.673 -5.738 -4.610 0.008 +ATOM 16 CB ALA A 8 12.548 -5.802 -3.888 0.150 +ATOM 17 CA ALA A 9 12.722 -9.265 -6.076 0.012 +ATOM 18 CB ALA A 9 12.070 -8.992 -6.213 0.004 +ATOM 19 CA ALA A 10 16.385 -8.941 -7.151 0.022 +ATOM 20 CB ALA A 10 16.897 -8.795 -7.696 0.038 +TER +ATOM 21 CA ALA B 1 19.006 -4.339 -6.599 0.010 +ATOM 22 CB ALA B 1 18.996 -4.951 -7.074 0.055 +ATOM 23 CA ALA B 2 15.978 -2.465 -8.100 0.002 +ATOM 24 CB ALA B 2 15.459 -1.893 -8.055 0.062 +ATOM 25 CA ALA B 3 14.768 -3.023 -11.605 0.101 +ATOM 26 CB ALA B 3 15.014 -3.721 -11.511 0.017 +ATOM 27 CA ALA B 4 11.491 -1.092 -11.469 0.038 +ATOM 28 CB ALA B 4 11.528 -1.411 -10.754 0.071 +ATOM 29 CA ALA B 5 12.921 1.859 -13.203 0.056 +ATOM 30 CB ALA B 5 12.941 2.638 -13.403 0.031 +ATOM 31 CA ALA B 6 16.041 1.913 -10.869 0.043 +ATOM 32 CB ALA B 6 16.383 1.859 -10.265 0.024 +ATOM 33 CA ALA B 7 18.133 -0.228 -13.169 0.057 +ATOM 34 CB ALA B 7 18.062 -0.905 -13.150 0.083 +ATOM 35 CA ALA B 8 16.216 1.342 -16.074 0.046 +ATOM 36 CB ALA B 8 15.512 1.092 -16.178 0.062 +ATOM 37 CA ALA B 9 17.456 4.865 -15.186 0.104 +ATOM 38 CB ALA B 9 17.760 5.342 -14.691 0.062 +ATOM 39 CA ALA B 10 20.961 3.504 -14.373 0.000 +ATOM 40 CB ALA B 10 21.528 3.405 -14.809 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7458.11 ENERGY -3.05195E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.219 0.129 0.619 0.018 +ATOM 3 CA ALA A 2 3.990 -3.753 0.000 0.001 +ATOM 4 CB ALA A 2 3.299 -3.991 0.139 0.082 +ATOM 5 CA ALA A 3 4.596 -3.775 -3.779 0.006 +ATOM 6 CB ALA A 3 4.315 -3.298 -4.289 0.004 +ATOM 7 CA ALA A 4 8.081 -2.410 -3.270 0.006 +ATOM 8 CB ALA A 4 8.242 -1.798 -2.906 0.030 +ATOM 9 CA ALA A 5 8.546 -4.939 -0.440 0.020 +ATOM 10 CB ALA A 5 8.065 -5.115 0.060 0.031 +ATOM 11 CA ALA A 6 7.796 -7.672 -2.963 0.013 +ATOM 12 CB ALA A 6 7.141 -7.919 -3.149 0.042 +ATOM 13 CA ALA A 7 9.938 -5.912 -5.645 0.020 +ATOM 14 CB ALA A 7 9.788 -5.232 -5.951 0.080 +ATOM 15 CA ALA A 8 12.874 -5.834 -3.234 0.025 +ATOM 16 CB ALA A 8 12.856 -5.437 -2.549 0.029 +ATOM 17 CA ALA A 9 12.781 -9.586 -2.551 0.022 +ATOM 18 CB ALA A 9 12.188 -9.966 -2.722 0.078 +ATOM 19 CA ALA A 10 15.324 -10.226 -5.285 0.012 +ATOM 20 CB ALA A 10 15.237 -10.211 -6.058 0.081 +TER +ATOM 21 CA ALA B 1 18.105 -6.179 -5.419 0.015 +ATOM 22 CB ALA B 1 18.136 -6.860 -5.659 0.039 +ATOM 23 CA ALA B 2 15.588 -4.500 -7.705 0.012 +ATOM 24 CB ALA B 2 15.593 -3.743 -7.643 0.098 +ATOM 25 CA ALA B 3 14.680 -6.563 -10.697 0.037 +ATOM 26 CB ALA B 3 14.683 -7.123 -10.324 0.026 +ATOM 27 CA ALA B 4 11.706 -4.084 -11.173 0.021 +ATOM 28 CB ALA B 4 11.562 -4.317 -10.409 0.048 +ATOM 29 CA ALA B 5 12.772 -1.715 -13.894 0.011 +ATOM 30 CB ALA B 5 12.976 -1.313 -14.420 0.051 +ATOM 31 CA ALA B 6 15.861 -0.837 -11.752 0.030 +ATOM 32 CB ALA B 6 16.201 -1.012 -11.020 0.027 +ATOM 33 CA ALA B 7 17.467 -3.958 -13.052 0.010 +ATOM 34 CB ALA B 7 16.721 -4.022 -13.019 0.223 +ATOM 35 CA ALA B 8 16.117 -3.382 -16.626 0.006 +ATOM 36 CB ALA B 8 15.362 -3.545 -16.597 0.048 +ATOM 37 CA ALA B 9 17.135 0.247 -16.234 0.004 +ATOM 38 CB ALA B 9 16.930 0.841 -15.827 0.021 +ATOM 39 CA ALA B 10 20.876 0.592 -15.551 0.000 +ATOM 40 CB ALA B 10 21.224 1.193 -15.854 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7468.11 ENERGY -3.14719E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.386 0.247 0.334 0.038 +ATOM 3 CA ALA A 2 3.826 -3.809 0.000 0.004 +ATOM 4 CB ALA A 2 3.138 -4.218 0.182 0.007 +ATOM 5 CA ALA A 3 4.424 -3.753 -3.769 0.000 +ATOM 6 CB ALA A 3 4.203 -3.288 -4.320 0.018 +ATOM 7 CA ALA A 4 7.928 -2.276 -3.183 0.012 +ATOM 8 CB ALA A 4 8.092 -1.627 -2.882 0.018 +ATOM 9 CA ALA A 5 8.192 -4.235 0.073 0.024 +ATOM 10 CB ALA A 5 7.686 -4.289 0.585 0.031 +ATOM 11 CA ALA A 6 7.728 -7.374 -1.951 0.047 +ATOM 12 CB ALA A 6 7.044 -7.279 -2.122 0.032 +ATOM 13 CA ALA A 7 10.112 -5.968 -4.579 0.012 +ATOM 14 CB ALA A 7 10.397 -5.490 -5.081 0.048 +ATOM 15 CA ALA A 8 12.598 -4.972 -1.896 0.010 +ATOM 16 CB ALA A 8 12.561 -4.469 -1.445 0.077 +ATOM 17 CA ALA A 9 12.047 -8.329 -0.123 0.029 +ATOM 18 CB ALA A 9 11.419 -8.727 0.041 0.013 +ATOM 19 CA ALA A 10 13.795 -10.119 -2.993 0.013 +ATOM 20 CB ALA A 10 13.272 -10.013 -3.485 0.026 +TER +ATOM 21 CA ALA B 1 17.809 -7.219 -3.937 0.005 +ATOM 22 CB ALA B 1 17.122 -7.497 -3.669 0.005 +ATOM 23 CA ALA B 2 15.344 -6.597 -6.656 0.018 +ATOM 24 CB ALA B 2 15.803 -6.187 -7.128 0.011 +ATOM 25 CA ALA B 3 13.343 -8.981 -8.821 0.007 +ATOM 26 CB ALA B 3 13.061 -9.575 -8.466 0.142 +ATOM 27 CA ALA B 4 11.205 -6.048 -9.956 0.016 +ATOM 28 CB ALA B 4 11.443 -5.359 -9.659 0.046 +ATOM 29 CA ALA B 5 12.333 -5.216 -13.489 0.044 +ATOM 30 CB ALA B 5 11.926 -5.349 -14.080 0.095 +ATOM 31 CA ALA B 6 15.010 -2.902 -12.200 0.036 +ATOM 32 CB ALA B 6 15.134 -2.788 -11.479 0.014 +ATOM 33 CA ALA B 7 17.182 -6.013 -12.244 0.014 +ATOM 34 CB ALA B 7 17.254 -6.152 -11.596 0.135 +ATOM 35 CA ALA B 8 16.557 -6.331 -15.902 0.037 +ATOM 36 CB ALA B 8 15.997 -6.857 -16.174 0.026 +ATOM 37 CA ALA B 9 17.118 -2.662 -16.564 0.018 +ATOM 38 CB ALA B 9 16.464 -2.498 -16.260 0.145 +ATOM 39 CA ALA B 10 20.829 -1.946 -17.144 0.000 +ATOM 40 CB ALA B 10 21.361 -2.213 -17.657 0.011 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7478.11 ENERGY -2.93094E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.198 0.174 0.592 0.006 +ATOM 3 CA ALA A 2 3.752 -3.799 0.000 0.002 +ATOM 4 CB ALA A 2 3.262 -4.228 0.223 0.017 +ATOM 5 CA ALA A 3 5.302 -3.846 -3.438 0.003 +ATOM 6 CB ALA A 3 4.919 -3.828 -4.049 0.011 +ATOM 7 CA ALA A 4 7.920 -1.319 -2.303 0.015 +ATOM 8 CB ALA A 4 7.594 -0.699 -2.245 0.025 +ATOM 9 CA ALA A 5 8.647 -3.404 0.755 0.018 +ATOM 10 CB ALA A 5 8.186 -3.531 1.330 0.006 +ATOM 11 CA ALA A 6 8.384 -6.626 -1.283 0.028 +ATOM 12 CB ALA A 6 7.777 -7.042 -1.447 0.055 +ATOM 13 CA ALA A 7 10.490 -4.979 -3.940 0.002 +ATOM 14 CB ALA A 7 10.707 -4.420 -4.408 0.057 +ATOM 15 CA ALA A 8 13.258 -4.303 -1.419 0.001 +ATOM 16 CB ALA A 8 13.249 -3.645 -0.986 0.008 +ATOM 17 CA ALA A 9 12.484 -7.460 0.490 0.026 +ATOM 18 CB ALA A 9 11.830 -7.773 0.644 0.014 +ATOM 19 CA ALA A 10 13.919 -9.744 -2.207 0.029 +ATOM 20 CB ALA A 10 13.386 -9.528 -2.711 0.016 +TER +ATOM 21 CA ALA B 1 17.746 -7.729 -3.749 0.041 +ATOM 22 CB ALA B 1 17.354 -7.922 -3.104 0.034 +ATOM 23 CA ALA B 2 15.578 -6.342 -6.486 0.001 +ATOM 24 CB ALA B 2 15.677 -5.621 -6.741 0.026 +ATOM 25 CA ALA B 3 13.323 -8.797 -8.340 0.012 +ATOM 26 CB ALA B 3 12.913 -8.680 -7.679 0.006 +ATOM 27 CA ALA B 4 11.371 -6.234 -10.320 0.061 +ATOM 28 CB ALA B 4 11.430 -5.976 -9.688 0.063 +ATOM 29 CA ALA B 5 12.796 -5.178 -13.688 0.103 +ATOM 30 CB ALA B 5 12.437 -5.223 -14.423 0.012 +ATOM 31 CA ALA B 6 14.880 -2.697 -11.702 0.024 +ATOM 32 CB ALA B 6 14.928 -2.771 -10.996 0.120 +ATOM 33 CA ALA B 7 18.047 -4.724 -11.814 0.013 +ATOM 34 CB ALA B 7 18.035 -4.962 -11.175 0.112 +ATOM 35 CA ALA B 8 17.477 -5.874 -15.355 0.022 +ATOM 36 CB ALA B 8 17.094 -6.309 -15.843 0.029 +ATOM 37 CA ALA B 9 17.130 -2.315 -16.663 0.013 +ATOM 38 CB ALA B 9 16.721 -1.795 -16.172 0.052 +ATOM 39 CA ALA B 10 20.935 -1.867 -17.101 0.000 +ATOM 40 CB ALA B 10 21.555 -2.119 -17.367 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7486.56 ENERGY -3.47983E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.422 0.103 0.321 0.033 +ATOM 3 CA ALA A 2 3.987 -3.766 0.000 0.023 +ATOM 4 CB ALA A 2 3.439 -4.153 0.145 0.011 +ATOM 5 CA ALA A 3 5.389 -3.799 -3.495 0.004 +ATOM 6 CB ALA A 3 4.947 -3.538 -4.022 0.010 +ATOM 7 CA ALA A 4 8.169 -1.453 -2.340 0.003 +ATOM 8 CB ALA A 4 8.117 -0.765 -2.163 0.045 +ATOM 9 CA ALA A 5 8.743 -3.838 0.599 0.022 +ATOM 10 CB ALA A 5 8.280 -3.996 1.136 0.018 +ATOM 11 CA ALA A 6 8.960 -6.817 -1.681 0.036 +ATOM 12 CB ALA A 6 8.381 -6.896 -2.141 0.019 +ATOM 13 CA ALA A 7 11.177 -4.893 -4.101 0.002 +ATOM 14 CB ALA A 7 10.780 -4.311 -4.239 0.025 +ATOM 15 CA ALA A 8 13.616 -4.474 -1.255 0.016 +ATOM 16 CB ALA A 8 13.497 -3.934 -0.755 0.021 +ATOM 17 CA ALA A 9 13.270 -8.147 -0.390 0.021 +ATOM 18 CB ALA A 9 12.596 -8.117 -0.083 0.037 +ATOM 19 CA ALA A 10 13.882 -9.186 -3.985 0.024 +ATOM 20 CB ALA A 10 13.494 -8.651 -4.323 0.025 +TER +ATOM 21 CA ALA B 1 18.332 -7.555 -5.337 0.046 +ATOM 22 CB ALA B 1 17.882 -8.146 -5.365 0.104 +ATOM 23 CA ALA B 2 15.900 -5.683 -7.569 0.002 +ATOM 24 CB ALA B 2 16.172 -5.158 -8.074 0.066 +ATOM 25 CA ALA B 3 14.018 -7.562 -10.214 0.008 +ATOM 26 CB ALA B 3 14.028 -8.013 -9.669 0.189 +ATOM 27 CA ALA B 4 11.863 -4.687 -11.204 0.010 +ATOM 28 CB ALA B 4 11.490 -4.403 -10.664 0.064 +ATOM 29 CA ALA B 5 13.246 -2.764 -14.147 0.021 +ATOM 30 CB ALA B 5 12.901 -2.426 -14.734 0.164 +ATOM 31 CA ALA B 6 15.108 -0.212 -11.927 0.007 +ATOM 32 CB ALA B 6 15.085 0.325 -11.432 0.027 +ATOM 33 CA ALA B 7 18.248 -2.358 -11.778 0.036 +ATOM 34 CB ALA B 7 18.062 -3.102 -11.759 0.069 +ATOM 35 CA ALA B 8 18.137 -2.832 -15.576 0.016 +ATOM 36 CB ALA B 8 18.164 -3.459 -16.039 0.088 +ATOM 37 CA ALA B 9 17.470 0.803 -16.225 0.019 +ATOM 38 CB ALA B 9 16.769 1.011 -15.906 0.065 +ATOM 39 CA ALA B 10 21.319 1.149 -16.124 0.000 +ATOM 40 CB ALA B 10 21.708 0.470 -16.297 0.179 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7495.69 ENERGY -2.76951E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 3.978 0.622 0.378 0.004 +ATOM 3 CA ALA A 2 3.875 -3.813 0.000 0.034 +ATOM 4 CB ALA A 2 3.325 -4.315 0.109 0.011 +ATOM 5 CA ALA A 3 4.999 -3.699 -3.635 0.010 +ATOM 6 CB ALA A 3 4.847 -3.367 -4.232 0.028 +ATOM 7 CA ALA A 4 8.240 -2.026 -2.651 0.015 +ATOM 8 CB ALA A 4 8.246 -1.462 -2.258 0.013 +ATOM 9 CA ALA A 5 8.803 -4.461 0.230 0.016 +ATOM 10 CB ALA A 5 8.384 -4.434 0.839 0.020 +ATOM 11 CA ALA A 6 8.360 -7.389 -2.141 0.026 +ATOM 12 CB ALA A 6 7.836 -7.841 -2.362 0.016 +ATOM 13 CA ALA A 7 10.752 -5.570 -4.508 0.015 +ATOM 14 CB ALA A 7 10.611 -5.008 -4.950 0.031 +ATOM 15 CA ALA A 8 13.058 -4.999 -1.579 0.007 +ATOM 16 CB ALA A 8 12.501 -4.505 -1.591 0.014 +ATOM 17 CA ALA A 9 13.390 -8.740 -1.092 0.018 +ATOM 18 CB ALA A 9 12.974 -9.148 -0.639 0.011 +ATOM 19 CA ALA A 10 14.401 -9.025 -4.781 0.035 +ATOM 20 CB ALA A 10 14.104 -8.451 -5.095 0.042 +TER +ATOM 21 CA ALA B 1 18.461 -7.717 -6.403 0.054 +ATOM 22 CB ALA B 1 18.524 -8.261 -7.051 0.012 +ATOM 23 CA ALA B 2 15.646 -6.159 -8.406 0.036 +ATOM 24 CB ALA B 2 15.243 -5.496 -8.370 0.057 +ATOM 25 CA ALA B 3 15.046 -6.290 -12.116 0.032 +ATOM 26 CB ALA B 3 15.332 -6.858 -12.518 0.235 +ATOM 27 CA ALA B 4 12.410 -3.525 -11.786 0.011 +ATOM 28 CB ALA B 4 12.294 -2.912 -11.364 0.003 +ATOM 29 CA ALA B 5 12.755 -1.006 -14.598 0.006 +ATOM 30 CB ALA B 5 12.278 -1.166 -15.233 0.079 +ATOM 31 CA ALA B 6 14.974 0.887 -12.102 0.014 +ATOM 32 CB ALA B 6 14.456 1.229 -11.641 0.078 +ATOM 33 CA ALA B 7 17.474 -2.014 -12.186 0.041 +ATOM 34 CB ALA B 7 17.347 -2.691 -11.964 0.054 +ATOM 35 CA ALA B 8 17.281 -1.973 -15.977 0.016 +ATOM 36 CB ALA B 8 16.612 -1.958 -16.348 0.106 +ATOM 37 CA ALA B 9 18.277 1.635 -16.166 0.047 +ATOM 38 CB ALA B 9 17.722 2.057 -16.393 0.008 +ATOM 39 CA ALA B 10 21.259 3.435 -14.722 0.000 +ATOM 40 CB ALA B 10 21.904 3.858 -14.606 0.041 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7505.22 ENERGY -4.40773E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.356 0.409 0.263 0.035 +ATOM 3 CA ALA A 2 4.213 -3.762 0.000 0.001 +ATOM 4 CB ALA A 2 3.627 -4.135 0.286 0.038 +ATOM 5 CA ALA A 3 4.831 -3.726 -3.760 0.001 +ATOM 6 CB ALA A 3 4.516 -3.619 -4.421 0.016 +ATOM 7 CA ALA A 4 8.353 -2.495 -3.248 0.008 +ATOM 8 CB ALA A 4 8.937 -2.133 -2.938 0.088 +ATOM 9 CA ALA A 5 8.794 -4.804 -0.252 0.012 +ATOM 10 CB ALA A 5 8.255 -4.870 0.258 0.009 +ATOM 11 CA ALA A 6 8.352 -7.774 -2.561 0.009 +ATOM 12 CB ALA A 6 7.670 -8.026 -2.655 0.007 +ATOM 13 CA ALA A 7 10.369 -6.006 -5.314 0.027 +ATOM 14 CB ALA A 7 10.114 -5.488 -5.793 0.013 +ATOM 15 CA ALA A 8 13.220 -5.500 -2.866 0.024 +ATOM 16 CB ALA A 8 13.259 -4.857 -2.523 0.004 +ATOM 17 CA ALA A 9 12.785 -9.129 -1.717 0.038 +ATOM 18 CB ALA A 9 12.102 -9.206 -1.541 0.006 +ATOM 19 CA ALA A 10 14.873 -10.354 -4.650 0.024 +ATOM 20 CB ALA A 10 14.912 -10.053 -5.349 0.028 +TER +ATOM 21 CA ALA B 1 18.941 -7.709 -8.544 0.023 +ATOM 22 CB ALA B 1 18.713 -8.417 -8.735 0.016 +ATOM 23 CA ALA B 2 16.194 -5.459 -9.807 0.163 +ATOM 24 CB ALA B 2 15.990 -4.771 -9.820 0.181 +ATOM 25 CA ALA B 3 15.669 -5.592 -13.590 0.047 +ATOM 26 CB ALA B 3 15.437 -6.200 -14.011 0.093 +ATOM 27 CA ALA B 4 12.901 -2.972 -13.288 0.037 +ATOM 28 CB ALA B 4 12.735 -2.867 -12.602 0.133 +ATOM 29 CA ALA B 5 13.361 0.228 -15.192 0.014 +ATOM 30 CB ALA B 5 12.853 0.464 -15.632 0.105 +ATOM 31 CA ALA B 6 14.681 1.819 -12.012 0.005 +ATOM 32 CB ALA B 6 14.447 1.806 -11.317 0.038 +ATOM 33 CA ALA B 7 17.621 -0.517 -12.307 0.034 +ATOM 34 CB ALA B 7 17.234 -1.163 -12.540 0.081 +ATOM 35 CA ALA B 8 17.618 -0.005 -16.102 0.037 +ATOM 36 CB ALA B 8 17.379 -0.662 -16.337 0.127 +ATOM 37 CA ALA B 9 17.484 3.768 -15.654 0.015 +ATOM 38 CB ALA B 9 17.410 4.136 -14.993 0.213 +ATOM 39 CA ALA B 10 21.248 3.849 -15.930 0.000 +ATOM 40 CB ALA B 10 21.559 3.239 -16.286 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7508.98 ENERGY -3.63805E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.017 0.488 0.474 0.017 +ATOM 3 CA ALA A 2 4.151 -3.763 0.000 0.003 +ATOM 4 CB ALA A 2 3.817 -4.369 0.161 0.010 +ATOM 5 CA ALA A 3 4.573 -3.632 -3.784 0.012 +ATOM 6 CB ALA A 3 4.275 -3.177 -4.232 0.052 +ATOM 7 CA ALA A 4 8.019 -2.114 -3.333 0.009 +ATOM 8 CB ALA A 4 7.702 -1.416 -3.366 0.067 +ATOM 9 CA ALA A 5 8.633 -4.815 -0.715 0.009 +ATOM 10 CB ALA A 5 8.246 -4.978 -0.105 0.049 +ATOM 11 CA ALA A 6 7.699 -7.420 -3.329 0.010 +ATOM 12 CB ALA A 6 7.114 -7.829 -3.484 0.029 +ATOM 13 CA ALA A 7 9.866 -5.658 -5.886 0.023 +ATOM 14 CB ALA A 7 9.673 -4.992 -6.227 0.023 +ATOM 15 CA ALA A 8 12.636 -5.330 -3.290 0.013 +ATOM 16 CB ALA A 8 12.873 -4.934 -2.700 0.044 +ATOM 17 CA ALA A 9 12.276 -9.040 -2.413 0.027 +ATOM 18 CB ALA A 9 11.638 -9.401 -2.422 0.028 +ATOM 19 CA ALA A 10 14.420 -10.200 -5.347 0.018 +ATOM 20 CB ALA A 10 14.525 -9.802 -5.985 0.018 +TER +ATOM 21 CA ALA B 1 18.216 -6.913 -8.752 0.018 +ATOM 22 CB ALA B 1 18.020 -7.514 -9.194 0.036 +ATOM 23 CA ALA B 2 16.372 -4.069 -10.637 0.017 +ATOM 24 CB ALA B 2 17.029 -3.566 -10.529 0.121 +ATOM 25 CA ALA B 3 15.217 -3.876 -14.297 0.012 +ATOM 26 CB ALA B 3 15.010 -4.052 -14.924 0.063 +ATOM 27 CA ALA B 4 12.344 -1.507 -13.538 0.010 +ATOM 28 CB ALA B 4 12.697 -1.257 -12.871 0.115 +ATOM 29 CA ALA B 5 12.648 2.027 -14.809 0.019 +ATOM 30 CB ALA B 5 12.185 2.313 -15.355 0.152 +ATOM 31 CA ALA B 6 13.985 2.997 -11.383 0.006 +ATOM 32 CB ALA B 6 13.565 2.758 -10.744 0.024 +ATOM 33 CA ALA B 7 17.207 1.096 -12.032 0.028 +ATOM 34 CB ALA B 7 17.855 0.767 -11.907 0.146 +ATOM 35 CA ALA B 8 17.087 1.959 -15.777 0.002 +ATOM 36 CB ALA B 8 16.582 2.201 -16.232 0.016 +ATOM 37 CA ALA B 9 17.253 5.616 -14.922 0.044 +ATOM 38 CB ALA B 9 17.394 5.528 -14.186 0.179 +ATOM 39 CA ALA B 10 20.975 5.707 -15.654 0.000 +ATOM 40 CB ALA B 10 21.591 5.325 -15.393 0.119 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7518.98 ENERGY -3.11511E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.520 -0.058 0.186 0.009 +ATOM 3 CA ALA A 2 4.117 -3.754 0.000 0.015 +ATOM 4 CB ALA A 2 3.620 -4.276 0.252 0.036 +ATOM 5 CA ALA A 3 3.914 -3.848 -3.813 0.007 +ATOM 6 CB ALA A 3 3.374 -3.711 -4.278 0.049 +ATOM 7 CA ALA A 4 7.368 -2.268 -3.956 0.019 +ATOM 8 CB ALA A 4 7.655 -1.652 -4.091 0.079 +ATOM 9 CA ALA A 5 8.607 -4.483 -1.177 0.010 +ATOM 10 CB ALA A 5 8.237 -4.266 -0.601 0.007 +ATOM 11 CA ALA A 6 7.345 -7.571 -3.123 0.038 +ATOM 12 CB ALA A 6 6.652 -7.612 -3.338 0.045 +ATOM 13 CA ALA A 7 9.327 -6.453 -6.181 0.003 +ATOM 14 CB ALA A 7 9.191 -5.869 -6.605 0.036 +ATOM 15 CA ALA A 8 12.307 -6.019 -3.871 0.006 +ATOM 16 CB ALA A 8 12.369 -5.522 -3.372 0.084 +ATOM 17 CA ALA A 9 11.878 -9.537 -2.585 0.009 +ATOM 18 CB ALA A 9 11.233 -9.940 -2.572 0.056 +ATOM 19 CA ALA A 10 13.934 -11.014 -5.502 0.080 +ATOM 20 CB ALA A 10 13.841 -10.882 -6.236 0.118 +TER +ATOM 21 CA ALA B 1 16.939 -8.048 -9.219 0.043 +ATOM 22 CB ALA B 1 16.520 -8.599 -9.544 0.005 +ATOM 23 CA ALA B 2 15.888 -4.733 -10.712 0.009 +ATOM 24 CB ALA B 2 15.911 -4.068 -10.360 0.033 +ATOM 25 CA ALA B 3 15.928 -3.689 -14.370 0.000 +ATOM 26 CB ALA B 3 16.028 -4.065 -15.016 0.070 +ATOM 27 CA ALA B 4 12.896 -1.402 -14.102 0.007 +ATOM 28 CB ALA B 4 12.897 -1.314 -13.499 0.009 +ATOM 29 CA ALA B 5 11.936 2.167 -14.915 0.025 +ATOM 30 CB ALA B 5 11.623 1.823 -15.466 0.048 +ATOM 31 CA ALA B 6 13.726 3.208 -11.647 0.011 +ATOM 32 CB ALA B 6 13.551 2.967 -10.995 0.033 +ATOM 33 CA ALA B 7 17.000 1.834 -13.167 0.029 +ATOM 34 CB ALA B 7 17.306 1.282 -12.788 0.032 +ATOM 35 CA ALA B 8 16.144 3.540 -16.513 0.020 +ATOM 36 CB ALA B 8 15.572 3.408 -17.007 0.051 +ATOM 37 CA ALA B 9 17.300 6.928 -15.380 0.043 +ATOM 38 CB ALA B 9 17.422 7.425 -14.838 0.107 +ATOM 39 CA ALA B 10 20.703 5.471 -14.706 0.000 +ATOM 40 CB ALA B 10 20.465 4.737 -14.995 0.022 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7528.93 ENERGY -3.55457E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.284 -0.034 0.590 0.008 +ATOM 3 CA ALA A 2 3.769 -3.834 0.000 0.001 +ATOM 4 CB ALA A 2 3.150 -4.241 0.095 0.015 +ATOM 5 CA ALA A 3 4.254 -3.964 -3.759 0.019 +ATOM 6 CB ALA A 3 3.971 -3.523 -4.163 0.065 +ATOM 7 CA ALA A 4 7.500 -2.164 -3.357 0.022 +ATOM 8 CB ALA A 4 7.180 -1.547 -3.166 0.020 +ATOM 9 CA ALA A 5 8.664 -4.867 -0.937 0.003 +ATOM 10 CB ALA A 5 8.243 -4.743 -0.349 0.017 +ATOM 11 CA ALA A 6 7.284 -7.615 -3.298 0.017 +ATOM 12 CB ALA A 6 6.586 -7.739 -3.419 0.013 +ATOM 13 CA ALA A 7 9.051 -6.041 -6.263 0.029 +ATOM 14 CB ALA A 7 8.520 -5.575 -6.452 0.025 +ATOM 15 CA ALA A 8 12.219 -5.686 -4.228 0.011 +ATOM 16 CB ALA A 8 12.644 -5.179 -3.820 0.011 +ATOM 17 CA ALA A 9 12.031 -9.420 -3.548 0.021 +ATOM 18 CB ALA A 9 11.425 -9.798 -3.486 0.016 +ATOM 19 CA ALA A 10 14.030 -9.898 -6.711 0.046 +ATOM 20 CB ALA A 10 13.650 -9.466 -7.191 0.045 +TER +ATOM 21 CA ALA B 1 16.237 -6.625 -9.918 0.004 +ATOM 22 CB ALA B 1 15.819 -7.093 -10.310 0.040 +ATOM 23 CA ALA B 2 16.466 -2.818 -10.185 0.002 +ATOM 24 CB ALA B 2 17.072 -2.904 -9.920 0.166 +ATOM 25 CA ALA B 3 15.467 -0.495 -13.049 0.046 +ATOM 26 CB ALA B 3 15.233 -0.288 -13.718 0.022 +ATOM 27 CA ALA B 4 12.250 1.396 -12.152 0.015 +ATOM 28 CB ALA B 4 12.062 1.347 -11.427 0.148 +ATOM 29 CA ALA B 5 11.775 5.080 -12.769 0.051 +ATOM 30 CB ALA B 5 11.079 5.176 -13.105 0.174 +ATOM 31 CA ALA B 6 13.642 6.035 -9.635 0.008 +ATOM 32 CB ALA B 6 13.544 5.772 -8.939 0.058 +ATOM 33 CA ALA B 7 16.737 4.191 -10.693 0.063 +ATOM 34 CB ALA B 7 16.544 3.484 -10.478 0.041 +ATOM 35 CA ALA B 8 16.332 5.709 -14.145 0.039 +ATOM 36 CB ALA B 8 15.726 5.503 -14.382 0.072 +ATOM 37 CA ALA B 9 16.522 9.077 -12.414 0.088 +ATOM 38 CB ALA B 9 15.866 9.158 -12.116 0.069 +ATOM 39 CA ALA B 10 20.326 8.775 -12.070 0.000 +ATOM 40 CB ALA B 10 20.366 8.217 -11.536 0.070 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7538.93 ENERGY -2.28839E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.405 0.341 0.273 0.017 +ATOM 3 CA ALA A 2 3.909 -3.829 0.000 0.025 +ATOM 4 CB ALA A 2 3.372 -4.267 0.217 0.005 +ATOM 5 CA ALA A 3 4.308 -3.753 -3.758 0.011 +ATOM 6 CB ALA A 3 3.936 -3.398 -4.347 0.011 +ATOM 7 CA ALA A 4 7.678 -2.190 -3.309 0.020 +ATOM 8 CB ALA A 4 7.749 -1.570 -3.040 0.061 +ATOM 9 CA ALA A 5 8.641 -5.069 -1.073 0.001 +ATOM 10 CB ALA A 5 8.204 -5.349 -0.492 0.032 +ATOM 11 CA ALA A 6 7.825 -7.423 -3.939 0.033 +ATOM 12 CB ALA A 6 7.130 -7.607 -4.070 0.021 +ATOM 13 CA ALA A 7 9.474 -4.974 -6.230 0.041 +ATOM 14 CB ALA A 7 8.964 -4.467 -6.567 0.012 +ATOM 15 CA ALA A 8 12.622 -4.991 -4.114 0.031 +ATOM 16 CB ALA A 8 12.928 -4.600 -3.546 0.083 +ATOM 17 CA ALA A 9 12.661 -8.743 -4.010 0.001 +ATOM 18 CB ALA A 9 12.088 -9.234 -3.939 0.005 +ATOM 19 CA ALA A 10 13.230 -8.973 -7.748 0.007 +ATOM 20 CB ALA A 10 12.861 -8.422 -8.157 0.041 +TER +ATOM 21 CA ALA B 1 16.246 -4.185 -10.857 0.010 +ATOM 22 CB ALA B 1 15.641 -4.202 -10.452 0.041 +ATOM 23 CA ALA B 2 16.507 -1.155 -8.564 0.012 +ATOM 24 CB ALA B 2 16.980 -1.027 -8.107 0.146 +ATOM 25 CA ALA B 3 14.441 0.472 -11.268 0.015 +ATOM 26 CB ALA B 3 13.988 -0.006 -11.560 0.099 +ATOM 27 CA ALA B 4 11.945 2.999 -9.817 0.004 +ATOM 28 CB ALA B 4 12.061 2.938 -9.054 0.088 +ATOM 29 CA ALA B 5 11.961 6.682 -10.577 0.006 +ATOM 30 CB ALA B 5 11.585 7.249 -10.527 0.020 +ATOM 31 CA ALA B 6 13.858 7.820 -7.521 0.014 +ATOM 32 CB ALA B 6 13.694 7.277 -7.093 0.017 +ATOM 33 CA ALA B 7 16.714 5.461 -8.424 0.053 +ATOM 34 CB ALA B 7 16.650 4.797 -8.185 0.025 +ATOM 35 CA ALA B 8 16.952 7.214 -11.748 0.016 +ATOM 36 CB ALA B 8 16.312 7.008 -12.123 0.030 +ATOM 37 CA ALA B 9 16.186 10.671 -10.372 0.001 +ATOM 38 CB ALA B 9 15.388 10.703 -10.007 0.071 +ATOM 39 CA ALA B 10 19.816 11.136 -9.262 0.000 +ATOM 40 CB ALA B 10 20.374 10.743 -8.988 0.068 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7546.67 ENERGY -1.18035E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.158 0.239 0.620 0.005 +ATOM 3 CA ALA A 2 4.119 -3.701 0.000 0.008 +ATOM 4 CB ALA A 2 3.580 -4.106 -0.109 0.010 +ATOM 5 CA ALA A 3 4.640 -3.785 -3.822 0.012 +ATOM 6 CB ALA A 3 4.366 -3.494 -4.420 0.026 +ATOM 7 CA ALA A 4 8.021 -2.123 -3.509 0.024 +ATOM 8 CB ALA A 4 8.166 -1.455 -3.643 0.015 +ATOM 9 CA ALA A 5 9.098 -4.684 -0.853 0.005 +ATOM 10 CB ALA A 5 8.761 -4.980 -0.229 0.008 +ATOM 11 CA ALA A 6 8.775 -7.444 -3.515 0.010 +ATOM 12 CB ALA A 6 8.245 -7.888 -3.629 0.000 +ATOM 13 CA ALA A 7 10.339 -5.192 -6.172 0.004 +ATOM 14 CB ALA A 7 10.219 -4.545 -6.544 0.058 +ATOM 15 CA ALA A 8 13.611 -5.144 -4.294 0.008 +ATOM 16 CB ALA A 8 14.001 -4.908 -3.698 0.018 +ATOM 17 CA ALA A 9 13.283 -8.817 -3.524 0.003 +ATOM 18 CB ALA A 9 12.705 -9.169 -3.246 0.006 +ATOM 19 CA ALA A 10 13.077 -9.559 -7.280 0.022 +ATOM 20 CB ALA A 10 12.424 -9.438 -7.680 0.044 +TER +ATOM 21 CA ALA B 1 16.394 -5.145 -10.081 0.022 +ATOM 22 CB ALA B 1 15.795 -5.525 -10.283 0.079 +ATOM 23 CA ALA B 2 16.244 -1.915 -8.142 0.024 +ATOM 24 CB ALA B 2 15.951 -1.480 -7.614 0.087 +ATOM 25 CA ALA B 3 14.233 0.119 -10.691 0.007 +ATOM 26 CB ALA B 3 13.701 -0.081 -11.241 0.007 +ATOM 27 CA ALA B 4 12.097 2.647 -8.811 0.004 +ATOM 28 CB ALA B 4 12.096 3.035 -8.219 0.054 +ATOM 29 CA ALA B 5 12.455 5.922 -10.678 0.001 +ATOM 30 CB ALA B 5 11.899 6.258 -11.032 0.016 +ATOM 31 CA ALA B 6 14.174 7.033 -7.421 0.054 +ATOM 32 CB ALA B 6 13.803 7.060 -6.811 0.092 +ATOM 33 CA ALA B 7 17.593 5.682 -8.355 0.027 +ATOM 34 CB ALA B 7 17.634 4.787 -8.159 0.350 +ATOM 35 CA ALA B 8 16.855 6.773 -11.951 0.023 +ATOM 36 CB ALA B 8 16.086 6.711 -12.112 0.075 +ATOM 37 CA ALA B 9 16.691 10.229 -10.655 0.049 +ATOM 38 CB ALA B 9 16.375 10.121 -9.948 0.025 +ATOM 39 CA ALA B 10 20.410 10.477 -10.238 0.000 +ATOM 40 CB ALA B 10 20.791 9.994 -10.541 0.005 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7556.67 ENERGY -2.90590E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.235 0.281 0.511 0.046 +ATOM 3 CA ALA A 2 3.917 -3.789 0.000 0.002 +ATOM 4 CB ALA A 2 3.594 -4.403 0.053 0.044 +ATOM 5 CA ALA A 3 4.104 -3.863 -3.786 0.009 +ATOM 6 CB ALA A 3 3.737 -3.737 -4.410 0.012 +ATOM 7 CA ALA A 4 7.235 -1.766 -3.476 0.024 +ATOM 8 CB ALA A 4 7.356 -1.009 -3.397 0.033 +ATOM 9 CA ALA A 5 8.528 -4.118 -0.793 0.000 +ATOM 10 CB ALA A 5 8.156 -4.111 -0.134 0.013 +ATOM 11 CA ALA A 6 7.406 -6.917 -3.140 0.015 +ATOM 12 CB ALA A 6 6.731 -6.957 -3.397 0.051 +ATOM 13 CA ALA A 7 9.371 -5.301 -5.990 0.001 +ATOM 14 CB ALA A 7 9.349 -4.651 -6.201 0.043 +ATOM 15 CA ALA A 8 12.255 -5.067 -3.555 0.014 +ATOM 16 CB ALA A 8 12.266 -4.784 -2.794 0.030 +ATOM 17 CA ALA A 9 12.125 -8.827 -3.134 0.015 +ATOM 18 CB ALA A 9 11.402 -9.051 -3.270 0.032 +ATOM 19 CA ALA A 10 13.156 -9.428 -6.787 0.009 +ATOM 20 CB ALA A 10 12.789 -8.915 -7.234 0.025 +TER +ATOM 21 CA ALA B 1 14.945 -5.531 -10.417 0.004 +ATOM 22 CB ALA B 1 14.274 -5.775 -10.526 0.126 +ATOM 23 CA ALA B 2 14.903 -2.957 -7.529 0.025 +ATOM 24 CB ALA B 2 15.594 -2.690 -7.700 0.136 +ATOM 25 CA ALA B 3 12.352 -0.663 -9.115 0.019 +ATOM 26 CB ALA B 3 11.655 -0.690 -9.450 0.034 +ATOM 27 CA ALA B 4 11.259 2.896 -8.046 0.011 +ATOM 28 CB ALA B 4 11.219 3.259 -7.362 0.028 +ATOM 29 CA ALA B 5 10.939 6.379 -9.572 0.004 +ATOM 30 CB ALA B 5 10.310 6.772 -9.523 0.081 +ATOM 31 CA ALA B 6 13.650 7.874 -7.265 0.012 +ATOM 32 CB ALA B 6 13.344 8.089 -6.644 0.093 +ATOM 33 CA ALA B 7 15.829 5.066 -8.675 0.063 +ATOM 34 CB ALA B 7 15.781 4.310 -8.768 0.159 +ATOM 35 CA ALA B 8 16.055 6.741 -12.049 0.014 +ATOM 36 CB ALA B 8 15.339 6.514 -12.200 0.029 +ATOM 37 CA ALA B 9 16.010 10.143 -10.318 0.043 +ATOM 38 CB ALA B 9 15.811 9.963 -9.644 0.136 +ATOM 39 CA ALA B 10 19.726 9.847 -9.766 0.000 +ATOM 40 CB ALA B 10 19.971 9.072 -9.639 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7566.67 ENERGY -3.02194E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.408 -0.008 0.402 0.028 +ATOM 3 CA ALA A 2 3.847 -3.823 0.000 0.005 +ATOM 4 CB ALA A 2 3.190 -4.202 0.145 0.014 +ATOM 5 CA ALA A 3 3.978 -3.973 -3.816 0.003 +ATOM 6 CB ALA A 3 4.057 -3.536 -4.418 0.010 +ATOM 7 CA ALA A 4 7.620 -2.879 -3.825 0.013 +ATOM 8 CB ALA A 4 7.891 -2.182 -3.682 0.009 +ATOM 9 CA ALA A 5 8.435 -4.771 -0.632 0.027 +ATOM 10 CB ALA A 5 8.062 -4.697 0.042 0.015 +ATOM 11 CA ALA A 6 7.473 -7.965 -2.375 0.029 +ATOM 12 CB ALA A 6 6.835 -8.301 -2.450 0.065 +ATOM 13 CA ALA A 7 9.190 -6.929 -5.626 0.009 +ATOM 14 CB ALA A 7 9.009 -6.296 -6.021 0.006 +ATOM 15 CA ALA A 8 12.245 -5.693 -3.697 0.028 +ATOM 16 CB ALA A 8 12.228 -4.997 -3.607 0.003 +ATOM 17 CA ALA A 9 12.401 -8.912 -1.857 0.038 +ATOM 18 CB ALA A 9 12.228 -9.609 -1.707 0.020 +ATOM 19 CA ALA A 10 13.056 -10.752 -5.122 0.005 +ATOM 20 CB ALA A 10 12.538 -10.595 -5.598 0.013 +TER +ATOM 21 CA ALA B 1 14.701 -8.400 -8.727 0.034 +ATOM 22 CB ALA B 1 14.150 -8.829 -9.084 0.099 +ATOM 23 CA ALA B 2 13.973 -4.770 -7.998 0.053 +ATOM 24 CB ALA B 2 14.546 -4.636 -8.449 0.257 +ATOM 25 CA ALA B 3 10.975 -2.618 -9.024 0.030 +ATOM 26 CB ALA B 3 10.398 -2.954 -8.954 0.032 +ATOM 27 CA ALA B 4 10.230 0.904 -7.805 0.029 +ATOM 28 CB ALA B 4 10.871 1.021 -7.459 0.006 +ATOM 29 CA ALA B 5 10.915 3.654 -10.371 0.026 +ATOM 30 CB ALA B 5 10.305 4.081 -10.494 0.041 +ATOM 31 CA ALA B 6 13.785 5.140 -8.426 0.013 +ATOM 32 CB ALA B 6 13.844 5.607 -7.838 0.063 +ATOM 33 CA ALA B 7 16.310 2.874 -10.183 0.007 +ATOM 34 CB ALA B 7 15.873 2.401 -10.165 0.097 +ATOM 35 CA ALA B 8 15.069 4.049 -13.572 0.070 +ATOM 36 CB ALA B 8 14.553 3.892 -13.964 0.097 +ATOM 37 CA ALA B 9 16.193 7.459 -12.540 0.010 +ATOM 38 CB ALA B 9 15.911 7.162 -11.967 0.043 +ATOM 39 CA ALA B 10 19.724 6.161 -13.089 0.000 +ATOM 40 CB ALA B 10 19.845 5.440 -13.259 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7575.30 ENERGY -3.14804E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.380 0.436 0.215 0.051 +ATOM 3 CA ALA A 2 3.887 -3.842 0.000 0.011 +ATOM 4 CB ALA A 2 3.379 -4.316 0.158 0.059 +ATOM 5 CA ALA A 3 3.923 -3.932 -3.809 0.007 +ATOM 6 CB ALA A 3 3.247 -3.735 -3.964 0.004 +ATOM 7 CA ALA A 4 7.274 -2.240 -3.711 0.036 +ATOM 8 CB ALA A 4 7.391 -1.593 -3.447 0.016 +ATOM 9 CA ALA A 5 8.441 -4.689 -1.034 0.009 +ATOM 10 CB ALA A 5 8.292 -4.868 -0.352 0.075 +ATOM 11 CA ALA A 6 7.164 -7.380 -3.374 0.012 +ATOM 12 CB ALA A 6 6.491 -7.410 -3.673 0.020 +ATOM 13 CA ALA A 7 9.113 -5.950 -6.281 0.031 +ATOM 14 CB ALA A 7 9.056 -5.292 -6.615 0.023 +ATOM 15 CA ALA A 8 12.167 -5.184 -4.107 0.003 +ATOM 16 CB ALA A 8 12.188 -4.642 -3.567 0.008 +ATOM 17 CA ALA A 9 11.938 -8.771 -2.837 0.005 +ATOM 18 CB ALA A 9 11.229 -8.682 -2.556 0.122 +ATOM 19 CA ALA A 10 12.542 -9.989 -6.390 0.012 +ATOM 20 CB ALA A 10 12.230 -9.493 -6.888 0.035 +TER +ATOM 21 CA ALA B 1 15.054 -5.766 -9.024 0.092 +ATOM 22 CB ALA B 1 14.416 -5.810 -9.380 0.011 +ATOM 23 CA ALA B 2 13.201 -2.551 -8.346 0.042 +ATOM 24 CB ALA B 2 13.816 -2.301 -8.347 0.065 +ATOM 25 CA ALA B 3 10.049 -0.941 -9.792 0.010 +ATOM 26 CB ALA B 3 9.456 -1.156 -9.377 0.029 +ATOM 27 CA ALA B 4 10.329 1.692 -7.082 0.014 +ATOM 28 CB ALA B 4 11.027 1.312 -7.209 0.058 +ATOM 29 CA ALA B 5 10.898 5.343 -8.053 0.018 +ATOM 30 CB ALA B 5 10.434 5.756 -7.559 0.023 +ATOM 31 CA ALA B 6 14.192 5.489 -6.200 0.019 +ATOM 32 CB ALA B 6 14.167 4.892 -5.813 0.093 +ATOM 33 CA ALA B 7 15.880 4.011 -9.223 0.030 +ATOM 34 CB ALA B 7 15.657 3.303 -9.031 0.042 +ATOM 35 CA ALA B 8 13.988 5.956 -11.730 0.031 +ATOM 36 CB ALA B 8 13.272 6.156 -11.634 0.045 +ATOM 37 CA ALA B 9 15.791 9.075 -10.479 0.058 +ATOM 38 CB ALA B 9 15.811 9.084 -9.686 0.069 +ATOM 39 CA ALA B 10 19.138 7.637 -11.735 0.000 +ATOM 40 CB ALA B 10 19.167 6.919 -11.794 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7585.30 ENERGY -3.33048E+01 +HELIX 1 H1 ALA 1 ALA 8 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.007 0.553 0.429 0.039 +ATOM 3 CA ALA A 2 3.898 -3.768 0.000 0.000 +ATOM 4 CB ALA A 2 3.401 -4.015 0.459 0.020 +ATOM 5 CA ALA A 3 3.951 -3.914 -3.770 0.032 +ATOM 6 CB ALA A 3 3.625 -3.692 -4.405 0.070 +ATOM 7 CA ALA A 4 7.199 -1.880 -3.788 0.013 +ATOM 8 CB ALA A 4 7.234 -1.178 -3.455 0.029 +ATOM 9 CA ALA A 5 8.572 -3.993 -0.919 0.015 +ATOM 10 CB ALA A 5 8.251 -3.956 -0.261 0.017 +ATOM 11 CA ALA A 6 8.037 -7.082 -3.037 0.024 +ATOM 12 CB ALA A 6 7.405 -7.381 -3.169 0.007 +ATOM 13 CA ALA A 7 9.410 -5.388 -6.140 0.009 +ATOM 14 CB ALA A 7 9.327 -4.675 -6.325 0.060 +ATOM 15 CA ALA A 8 12.880 -5.389 -4.551 0.008 +ATOM 16 CB ALA A 8 12.957 -5.132 -3.867 0.078 +ATOM 17 CA ALA A 9 12.488 -9.059 -3.597 0.006 +ATOM 18 CB ALA A 9 11.878 -9.114 -3.159 0.009 +ATOM 19 CA ALA A 10 13.677 -10.073 -7.099 0.015 +ATOM 20 CB ALA A 10 13.358 -10.137 -7.772 0.012 +TER +ATOM 21 CA ALA B 1 14.962 -4.917 -9.390 0.014 +ATOM 22 CB ALA B 1 14.236 -5.029 -9.743 0.034 +ATOM 23 CA ALA B 2 14.385 -1.457 -8.020 0.005 +ATOM 24 CB ALA B 2 15.076 -1.293 -8.194 0.157 +ATOM 25 CA ALA B 3 11.462 -0.046 -10.088 0.035 +ATOM 26 CB ALA B 3 10.725 -0.354 -10.157 0.177 +ATOM 27 CA ALA B 4 10.597 2.339 -7.236 0.075 +ATOM 28 CB ALA B 4 10.926 1.881 -6.788 0.072 +ATOM 29 CA ALA B 5 11.750 5.751 -6.093 0.018 +ATOM 30 CB ALA B 5 11.211 6.022 -5.656 0.006 +ATOM 31 CA ALA B 6 15.352 4.360 -5.835 0.046 +ATOM 32 CB ALA B 6 15.364 3.801 -5.375 0.087 +ATOM 33 CA ALA B 7 15.424 3.113 -9.428 0.060 +ATOM 34 CB ALA B 7 14.991 2.583 -9.777 0.032 +ATOM 35 CA ALA B 8 13.688 6.005 -11.029 0.003 +ATOM 36 CB ALA B 8 13.082 6.259 -11.221 0.022 +ATOM 37 CA ALA B 9 15.807 8.644 -9.250 0.010 +ATOM 38 CB ALA B 9 15.978 8.308 -8.597 0.041 +ATOM 39 CA ALA B 10 18.822 8.297 -11.504 0.000 +ATOM 40 CB ALA B 10 18.884 7.944 -12.122 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7594.18 ENERGY -3.54186E+01 +HELIX 1 H1 ALA 1 ALA 8 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.044 +ATOM 2 CB ALA A 1 4.439 0.364 0.215 0.016 +ATOM 3 CA ALA A 2 3.915 -3.813 0.000 0.016 +ATOM 4 CB ALA A 2 3.483 -4.378 0.164 0.109 +ATOM 5 CA ALA A 3 3.912 -3.972 -3.791 0.018 +ATOM 6 CB ALA A 3 3.706 -3.723 -4.443 0.111 +ATOM 7 CA ALA A 4 7.209 -2.012 -3.636 0.016 +ATOM 8 CB ALA A 4 6.973 -1.493 -3.151 0.095 +ATOM 9 CA ALA A 5 8.385 -4.303 -0.869 0.023 +ATOM 10 CB ALA A 5 8.036 -3.884 -0.298 0.013 +ATOM 11 CA ALA A 6 7.894 -7.363 -3.099 0.015 +ATOM 12 CB ALA A 6 7.532 -7.974 -2.993 0.053 +ATOM 13 CA ALA A 7 9.590 -5.585 -5.997 0.013 +ATOM 14 CB ALA A 7 9.152 -4.967 -6.076 0.028 +ATOM 15 CA ALA A 8 12.924 -5.843 -4.189 0.004 +ATOM 16 CB ALA A 8 13.265 -5.499 -3.564 0.055 +ATOM 17 CA ALA A 9 12.610 -9.591 -3.951 0.009 +ATOM 18 CB ALA A 9 12.364 -10.273 -3.927 0.041 +ATOM 19 CA ALA A 10 13.488 -9.875 -7.641 0.006 +ATOM 20 CB ALA A 10 13.137 -9.468 -8.141 0.028 +TER +ATOM 21 CA ALA B 1 15.090 -5.528 -10.069 0.009 +ATOM 22 CB ALA B 1 14.992 -6.048 -10.567 0.090 +ATOM 23 CA ALA B 2 13.630 -2.778 -7.824 0.063 +ATOM 24 CB ALA B 2 14.004 -2.514 -7.287 0.205 +ATOM 25 CA ALA B 3 11.866 0.331 -9.222 0.008 +ATOM 26 CB ALA B 3 11.294 0.323 -9.720 0.044 +ATOM 27 CA ALA B 4 10.572 1.362 -5.830 0.028 +ATOM 28 CB ALA B 4 10.526 1.078 -5.194 0.020 +ATOM 29 CA ALA B 5 11.964 4.878 -6.371 0.005 +ATOM 30 CB ALA B 5 12.224 5.381 -5.922 0.080 +ATOM 31 CA ALA B 6 15.400 3.329 -6.448 0.012 +ATOM 32 CB ALA B 6 15.498 2.819 -5.928 0.215 +ATOM 33 CA ALA B 7 15.128 3.360 -10.202 0.024 +ATOM 34 CB ALA B 7 14.965 3.126 -10.824 0.149 +ATOM 35 CA ALA B 8 13.312 6.718 -10.368 0.005 +ATOM 36 CB ALA B 8 12.586 6.850 -10.275 0.038 +ATOM 37 CA ALA B 9 15.948 8.269 -8.102 0.028 +ATOM 38 CB ALA B 9 16.470 7.894 -7.701 0.036 +ATOM 39 CA ALA B 10 18.488 8.015 -10.954 0.000 +ATOM 40 CB ALA B 10 18.473 7.479 -11.461 0.015 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7601.97 ENERGY -3.21582E+01 +HELIX 1 H1 ALA 2 ALA 8 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 3.847 0.615 0.397 0.032 +ATOM 3 CA ALA A 2 3.988 -3.803 0.000 0.016 +ATOM 4 CB ALA A 2 3.654 -4.146 0.556 0.033 +ATOM 5 CA ALA A 3 4.282 -3.865 -3.806 0.009 +ATOM 6 CB ALA A 3 3.607 -3.819 -3.985 0.081 +ATOM 7 CA ALA A 4 7.648 -2.275 -3.456 0.019 +ATOM 8 CB ALA A 4 7.832 -1.589 -3.092 0.026 +ATOM 9 CA ALA A 5 8.691 -4.771 -0.803 0.012 +ATOM 10 CB ALA A 5 8.505 -4.723 -0.073 0.015 +ATOM 11 CA ALA A 6 7.263 -7.538 -2.907 0.032 +ATOM 12 CB ALA A 6 6.605 -7.763 -2.734 0.041 +ATOM 13 CA ALA A 7 9.409 -6.406 -5.826 0.020 +ATOM 14 CB ALA A 7 9.743 -5.887 -6.255 0.049 +ATOM 15 CA ALA A 8 12.345 -5.866 -3.528 0.004 +ATOM 16 CB ALA A 8 12.238 -5.741 -2.798 0.052 +ATOM 17 CA ALA A 9 13.020 -9.584 -3.927 0.003 +ATOM 18 CB ALA A 9 12.352 -9.901 -3.795 0.003 +ATOM 19 CA ALA A 10 13.512 -9.014 -7.627 0.001 +ATOM 20 CB ALA A 10 13.123 -8.524 -7.975 0.019 +TER +ATOM 21 CA ALA B 1 15.474 -5.538 -10.081 0.016 +ATOM 22 CB ALA B 1 15.014 -5.772 -10.652 0.041 +ATOM 23 CA ALA B 2 14.375 -2.471 -8.032 0.002 +ATOM 24 CB ALA B 2 14.545 -1.763 -8.189 0.063 +ATOM 25 CA ALA B 3 11.067 -0.905 -9.021 0.014 +ATOM 26 CB ALA B 3 10.449 -1.029 -9.292 0.037 +ATOM 27 CA ALA B 4 10.590 0.857 -5.766 0.024 +ATOM 28 CB ALA B 4 11.149 0.467 -5.572 0.035 +ATOM 29 CA ALA B 5 12.317 4.247 -6.034 0.011 +ATOM 30 CB ALA B 5 12.358 4.840 -5.669 0.040 +ATOM 31 CA ALA B 6 15.639 2.816 -7.291 0.090 +ATOM 32 CB ALA B 6 16.058 2.233 -6.973 0.106 +ATOM 33 CA ALA B 7 14.581 3.451 -10.888 0.007 +ATOM 34 CB ALA B 7 14.257 2.790 -10.915 0.035 +ATOM 35 CA ALA B 8 13.479 6.855 -9.714 0.083 +ATOM 36 CB ALA B 8 12.953 7.212 -9.229 0.121 +ATOM 37 CA ALA B 9 16.589 7.167 -7.528 0.028 +ATOM 38 CB ALA B 9 16.879 6.450 -7.472 0.074 +ATOM 39 CA ALA B 10 18.417 8.914 -10.417 0.000 +ATOM 40 CB ALA B 10 18.177 8.694 -11.101 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7611.97 ENERGY -2.98167E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.250 0.291 0.485 0.028 +ATOM 3 CA ALA A 2 4.049 -3.791 0.000 0.009 +ATOM 4 CB ALA A 2 3.572 -3.716 0.607 0.019 +ATOM 5 CA ALA A 3 4.536 -4.035 -3.729 0.003 +ATOM 6 CB ALA A 3 4.104 -4.048 -4.341 0.081 +ATOM 7 CA ALA A 4 8.168 -2.981 -3.257 0.006 +ATOM 8 CB ALA A 4 8.418 -2.373 -2.929 0.015 +ATOM 9 CA ALA A 5 8.629 -5.838 -0.778 0.006 +ATOM 10 CB ALA A 5 8.113 -5.930 -0.267 0.048 +ATOM 11 CA ALA A 6 7.685 -8.371 -3.404 0.007 +ATOM 12 CB ALA A 6 7.102 -8.755 -3.361 0.094 +ATOM 13 CA ALA A 7 9.670 -6.597 -6.138 0.027 +ATOM 14 CB ALA A 7 9.417 -6.004 -6.481 0.160 +ATOM 15 CA ALA A 8 12.627 -5.859 -3.879 0.011 +ATOM 16 CB ALA A 8 12.186 -5.369 -3.544 0.104 +ATOM 17 CA ALA A 9 13.437 -9.633 -3.803 0.030 +ATOM 18 CB ALA A 9 12.732 -9.710 -3.606 0.046 +ATOM 19 CA ALA A 10 13.687 -9.776 -7.605 0.022 +ATOM 20 CB ALA A 10 13.253 -9.356 -7.998 0.042 +TER +ATOM 21 CA ALA B 1 16.047 -6.449 -11.233 0.009 +ATOM 22 CB ALA B 1 15.920 -6.886 -11.811 0.045 +ATOM 23 CA ALA B 2 14.235 -4.048 -8.941 0.005 +ATOM 24 CB ALA B 2 14.778 -3.529 -9.065 0.011 +ATOM 25 CA ALA B 3 11.063 -2.160 -9.706 0.005 +ATOM 26 CB ALA B 3 10.368 -1.970 -9.738 0.025 +ATOM 27 CA ALA B 4 11.108 -0.429 -6.308 0.015 +ATOM 28 CB ALA B 4 11.587 -0.761 -5.838 0.011 +ATOM 29 CA ALA B 5 12.710 2.949 -5.795 0.012 +ATOM 30 CB ALA B 5 12.074 3.192 -5.537 0.201 +ATOM 31 CA ALA B 6 15.943 1.616 -7.187 0.011 +ATOM 32 CB ALA B 6 16.086 0.985 -7.447 0.044 +ATOM 33 CA ALA B 7 14.927 2.522 -10.820 0.015 +ATOM 34 CB ALA B 7 14.574 2.070 -11.383 0.030 +ATOM 35 CA ALA B 8 14.022 5.970 -9.584 0.040 +ATOM 36 CB ALA B 8 13.610 6.019 -9.078 0.021 +ATOM 37 CA ALA B 9 17.735 6.524 -8.894 0.044 +ATOM 38 CB ALA B 9 18.237 6.127 -9.237 0.066 +ATOM 39 CA ALA B 10 18.329 8.302 -12.198 0.000 +ATOM 40 CB ALA B 10 18.198 8.980 -12.465 0.082 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7621.97 ENERGY -2.62203E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.075 0.637 0.248 0.023 +ATOM 3 CA ALA A 2 4.053 -3.770 0.000 0.007 +ATOM 4 CB ALA A 2 3.784 -4.046 0.601 0.049 +ATOM 5 CA ALA A 3 4.215 -3.929 -3.818 0.003 +ATOM 6 CB ALA A 3 3.560 -3.722 -4.114 0.081 +ATOM 7 CA ALA A 4 7.792 -2.705 -3.756 0.009 +ATOM 8 CB ALA A 4 7.989 -1.984 -3.611 0.072 +ATOM 9 CA ALA A 5 8.706 -5.652 -1.472 0.003 +ATOM 10 CB ALA A 5 8.347 -5.870 -0.846 0.018 +ATOM 11 CA ALA A 6 8.483 -8.060 -4.396 0.005 +ATOM 12 CB ALA A 6 7.938 -8.575 -4.526 0.011 +ATOM 13 CA ALA A 7 10.467 -5.566 -6.393 0.018 +ATOM 14 CB ALA A 7 9.943 -5.071 -6.364 0.084 +ATOM 15 CA ALA A 8 13.262 -5.569 -3.823 0.020 +ATOM 16 CB ALA A 8 13.085 -4.884 -3.550 0.088 +ATOM 17 CA ALA A 9 13.606 -9.258 -4.521 0.011 +ATOM 18 CB ALA A 9 12.892 -9.389 -4.352 0.108 +ATOM 19 CA ALA A 10 14.599 -8.625 -8.135 0.004 +ATOM 20 CB ALA A 10 14.272 -8.084 -8.470 0.052 +TER +ATOM 21 CA ALA B 1 16.002 -5.753 -11.519 0.034 +ATOM 22 CB ALA B 1 15.445 -5.921 -11.986 0.059 +ATOM 23 CA ALA B 2 14.177 -3.161 -9.374 0.019 +ATOM 24 CB ALA B 2 14.740 -2.686 -9.031 0.007 +ATOM 25 CA ALA B 3 11.191 -0.741 -9.485 0.005 +ATOM 26 CB ALA B 3 10.529 -0.603 -9.332 0.082 +ATOM 27 CA ALA B 4 11.515 -0.139 -5.724 0.010 +ATOM 28 CB ALA B 4 11.602 -0.691 -5.416 0.127 +ATOM 29 CA ALA B 5 13.782 2.646 -4.630 0.053 +ATOM 30 CB ALA B 5 14.080 2.685 -3.958 0.005 +ATOM 31 CA ALA B 6 16.189 1.411 -7.225 0.025 +ATOM 32 CB ALA B 6 16.734 1.004 -7.251 0.013 +ATOM 33 CA ALA B 7 13.728 2.741 -9.876 0.023 +ATOM 34 CB ALA B 7 13.184 2.531 -9.530 0.030 +ATOM 35 CA ALA B 8 13.960 6.004 -8.021 0.005 +ATOM 36 CB ALA B 8 13.474 6.017 -7.439 0.052 +ATOM 37 CA ALA B 9 17.791 6.153 -8.717 0.001 +ATOM 38 CB ALA B 9 18.435 6.039 -9.071 0.102 +ATOM 39 CA ALA B 10 17.361 9.671 -10.054 0.000 +ATOM 40 CB ALA B 10 17.013 9.934 -10.579 0.023 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7631.97 ENERGY -3.26027E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.054 0.417 0.547 0.047 +ATOM 3 CA ALA A 2 4.004 -3.821 0.000 0.012 +ATOM 4 CB ALA A 2 3.915 -4.101 0.709 0.010 +ATOM 5 CA ALA A 3 4.010 -3.803 -3.779 0.018 +ATOM 6 CB ALA A 3 3.614 -3.383 -4.246 0.012 +ATOM 7 CA ALA A 4 6.892 -1.360 -3.522 0.006 +ATOM 8 CB ALA A 4 6.946 -0.752 -3.107 0.012 +ATOM 9 CA ALA A 5 8.776 -3.920 -1.467 0.019 +ATOM 10 CB ALA A 5 8.617 -4.211 -0.795 0.018 +ATOM 11 CA ALA A 6 7.946 -6.540 -4.103 0.064 +ATOM 12 CB ALA A 6 7.340 -6.836 -4.405 0.024 +ATOM 13 CA ALA A 7 10.118 -4.669 -6.642 0.020 +ATOM 14 CB ALA A 7 9.496 -4.407 -6.992 0.050 +ATOM 15 CA ALA A 8 12.852 -4.387 -4.018 0.005 +ATOM 16 CB ALA A 8 12.873 -4.006 -3.384 0.075 +ATOM 17 CA ALA A 9 13.769 -8.041 -4.727 0.046 +ATOM 18 CB ALA A 9 13.165 -8.416 -4.769 0.040 +ATOM 19 CA ALA A 10 14.790 -7.404 -8.318 0.005 +ATOM 20 CB ALA A 10 14.925 -6.778 -8.752 0.030 +TER +ATOM 21 CA ALA B 1 15.920 -3.073 -11.504 0.006 +ATOM 22 CB ALA B 1 15.358 -3.290 -11.988 0.019 +ATOM 23 CA ALA B 2 13.770 -1.848 -8.573 0.002 +ATOM 24 CB ALA B 2 13.715 -1.947 -7.794 0.054 +ATOM 25 CA ALA B 3 11.558 1.325 -8.295 0.022 +ATOM 26 CB ALA B 3 10.874 1.355 -8.147 0.196 +ATOM 27 CA ALA B 4 11.650 0.995 -4.450 0.011 +ATOM 28 CB ALA B 4 11.648 0.213 -4.528 0.035 +ATOM 29 CA ALA B 5 14.528 3.415 -4.111 0.005 +ATOM 30 CB ALA B 5 15.055 3.406 -3.569 0.009 +ATOM 31 CA ALA B 6 16.367 1.985 -7.061 0.011 +ATOM 32 CB ALA B 6 16.287 1.485 -7.611 0.036 +ATOM 33 CA ALA B 7 14.550 4.253 -9.482 0.033 +ATOM 34 CB ALA B 7 13.822 4.243 -9.674 0.026 +ATOM 35 CA ALA B 8 14.175 6.768 -6.644 0.006 +ATOM 36 CB ALA B 8 14.199 6.638 -5.868 0.156 +ATOM 37 CA ALA B 9 17.626 8.245 -7.144 0.033 +ATOM 38 CB ALA B 9 18.090 7.819 -7.512 0.215 +ATOM 39 CA ALA B 10 16.154 11.764 -7.088 0.000 +ATOM 40 CB ALA B 10 15.434 11.837 -7.485 0.057 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7639.73 ENERGY -2.68013E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.207 0.127 0.614 0.018 +ATOM 3 CA ALA A 2 3.894 -3.798 0.000 0.027 +ATOM 4 CB ALA A 2 3.557 -4.474 -0.148 0.032 +ATOM 5 CA ALA A 3 3.915 -3.777 -3.802 0.023 +ATOM 6 CB ALA A 3 3.389 -3.345 -4.080 0.003 +ATOM 7 CA ALA A 4 7.002 -1.578 -3.871 0.001 +ATOM 8 CB ALA A 4 6.960 -0.882 -4.092 0.003 +ATOM 9 CA ALA A 5 8.640 -3.509 -1.051 0.015 +ATOM 10 CB ALA A 5 8.566 -3.189 -0.398 0.012 +ATOM 11 CA ALA A 6 7.561 -6.870 -2.659 0.003 +ATOM 12 CB ALA A 6 6.902 -7.022 -2.909 0.034 +ATOM 13 CA ALA A 7 9.075 -5.837 -5.969 0.059 +ATOM 14 CB ALA A 7 8.547 -5.528 -6.407 0.192 +ATOM 15 CA ALA A 8 12.031 -4.195 -4.251 0.018 +ATOM 16 CB ALA A 8 11.731 -3.694 -3.849 0.057 +ATOM 17 CA ALA A 9 13.233 -7.792 -3.817 0.019 +ATOM 18 CB ALA A 9 12.694 -7.883 -4.196 0.211 +ATOM 19 CA ALA A 10 14.183 -8.168 -7.502 0.012 +ATOM 20 CB ALA A 10 14.014 -7.495 -7.640 0.025 +TER +ATOM 21 CA ALA B 1 15.440 -3.553 -11.691 0.016 +ATOM 22 CB ALA B 1 15.102 -3.628 -12.304 0.026 +ATOM 23 CA ALA B 2 13.499 -1.838 -8.858 0.004 +ATOM 24 CB ALA B 2 13.697 -1.822 -8.101 0.020 +ATOM 25 CA ALA B 3 11.447 1.371 -8.618 0.002 +ATOM 26 CB ALA B 3 10.664 1.379 -8.797 0.075 +ATOM 27 CA ALA B 4 11.965 1.147 -4.884 0.032 +ATOM 28 CB ALA B 4 12.257 0.561 -4.553 0.023 +ATOM 29 CA ALA B 5 14.816 3.620 -4.616 0.064 +ATOM 30 CB ALA B 5 15.235 3.793 -3.976 0.072 +ATOM 31 CA ALA B 6 16.693 1.690 -7.274 0.001 +ATOM 32 CB ALA B 6 16.745 0.991 -7.192 0.057 +ATOM 33 CA ALA B 7 14.897 3.687 -9.934 0.020 +ATOM 34 CB ALA B 7 14.357 3.385 -10.308 0.084 +ATOM 35 CA ALA B 8 14.065 6.663 -7.616 0.022 +ATOM 36 CB ALA B 8 13.852 6.180 -7.069 0.021 +ATOM 37 CA ALA B 9 17.269 8.430 -8.669 0.006 +ATOM 38 CB ALA B 9 17.492 8.004 -9.299 0.076 +ATOM 39 CA ALA B 10 16.067 11.691 -7.048 0.000 +ATOM 40 CB ALA B 10 15.454 12.147 -6.899 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7649.73 ENERGY -3.12044E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 4.147 0.190 0.602 0.042 +ATOM 3 CA ALA A 2 3.995 -3.796 0.000 0.018 +ATOM 4 CB ALA A 2 3.365 -4.205 -0.039 0.033 +ATOM 5 CA ALA A 3 3.929 -3.895 -3.829 0.033 +ATOM 6 CB ALA A 3 3.392 -3.579 -4.200 0.018 +ATOM 7 CA ALA A 4 6.893 -1.551 -3.779 0.028 +ATOM 8 CB ALA A 4 7.160 -0.865 -3.541 0.063 +ATOM 9 CA ALA A 5 8.959 -3.961 -1.683 0.002 +ATOM 10 CB ALA A 5 8.743 -3.913 -0.996 0.047 +ATOM 11 CA ALA A 6 8.026 -6.753 -4.080 0.052 +ATOM 12 CB ALA A 6 7.400 -6.924 -4.411 0.040 +ATOM 13 CA ALA A 7 8.656 -4.314 -6.892 0.026 +ATOM 14 CB ALA A 7 8.612 -3.761 -7.405 0.042 +ATOM 15 CA ALA A 8 11.849 -3.435 -5.023 0.027 +ATOM 16 CB ALA A 8 11.919 -3.176 -4.299 0.183 +ATOM 17 CA ALA A 9 12.995 -7.091 -5.119 0.033 +ATOM 18 CB ALA A 9 12.396 -7.484 -4.873 0.042 +ATOM 19 CA ALA A 10 13.393 -6.973 -8.846 0.008 +ATOM 20 CB ALA A 10 12.771 -6.871 -9.115 0.246 +TER +ATOM 21 CA ALA B 1 14.815 -2.004 -12.214 0.011 +ATOM 22 CB ALA B 1 14.047 -2.081 -12.228 0.115 +ATOM 23 CA ALA B 2 14.594 -0.229 -8.868 0.002 +ATOM 24 CB ALA B 2 15.267 -0.003 -8.661 0.070 +ATOM 25 CA ALA B 3 11.798 2.358 -8.214 0.022 +ATOM 26 CB ALA B 3 11.079 2.493 -8.172 0.006 +ATOM 27 CA ALA B 4 12.681 2.422 -4.492 0.006 +ATOM 28 CB ALA B 4 12.498 1.697 -4.523 0.043 +ATOM 29 CA ALA B 5 14.977 5.263 -3.396 0.031 +ATOM 30 CB ALA B 5 15.177 5.591 -2.834 0.023 +ATOM 31 CA ALA B 6 17.540 4.138 -5.875 0.019 +ATOM 32 CB ALA B 6 17.787 3.651 -6.407 0.015 +ATOM 33 CA ALA B 7 15.414 5.463 -8.647 0.011 +ATOM 34 CB ALA B 7 15.225 4.787 -8.678 0.021 +ATOM 35 CA ALA B 8 14.045 8.257 -6.521 0.018 +ATOM 36 CB ALA B 8 13.492 8.393 -6.034 0.036 +ATOM 37 CA ALA B 9 17.524 9.865 -6.794 0.033 +ATOM 38 CB ALA B 9 17.731 10.436 -7.261 0.017 +ATOM 39 CA ALA B 10 17.298 11.487 -3.313 0.000 +ATOM 40 CB ALA B 10 16.776 11.528 -2.670 0.073 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7657.25 ENERGY -3.16831E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 3.889 0.384 0.584 0.111 +ATOM 3 CA ALA A 2 3.759 -3.774 0.000 0.013 +ATOM 4 CB ALA A 2 3.593 -4.304 0.472 0.021 +ATOM 5 CA ALA A 3 4.074 -3.748 -3.782 0.000 +ATOM 6 CB ALA A 3 3.513 -3.567 -4.269 0.016 +ATOM 7 CA ALA A 4 6.963 -1.291 -3.484 0.005 +ATOM 8 CB ALA A 4 6.906 -0.757 -2.957 0.002 +ATOM 9 CA ALA A 5 9.251 -4.056 -2.193 0.020 +ATOM 10 CB ALA A 5 8.798 -4.631 -1.864 0.057 +ATOM 11 CA ALA A 6 8.420 -5.987 -5.281 0.011 +ATOM 12 CB ALA A 6 7.702 -6.169 -5.450 0.029 +ATOM 13 CA ALA A 7 9.599 -3.067 -7.364 0.004 +ATOM 14 CB ALA A 7 9.587 -2.369 -7.091 0.065 +ATOM 15 CA ALA A 8 13.036 -3.318 -5.803 0.001 +ATOM 16 CB ALA A 8 13.454 -2.845 -5.470 0.120 +ATOM 17 CA ALA A 9 13.201 -7.084 -6.436 0.013 +ATOM 18 CB ALA A 9 12.513 -7.353 -6.496 0.242 +ATOM 19 CA ALA A 10 14.065 -6.260 -10.062 0.022 +ATOM 20 CB ALA A 10 13.367 -6.563 -10.337 0.071 +TER +ATOM 21 CA ALA B 1 14.566 -1.850 -11.556 0.012 +ATOM 22 CB ALA B 1 13.989 -2.230 -11.336 0.077 +ATOM 23 CA ALA B 2 15.189 0.774 -8.925 0.011 +ATOM 24 CB ALA B 2 15.748 1.261 -8.717 0.023 +ATOM 25 CA ALA B 3 12.451 3.217 -7.901 0.001 +ATOM 26 CB ALA B 3 11.921 2.877 -8.383 0.019 +ATOM 27 CA ALA B 4 13.313 3.016 -4.244 0.028 +ATOM 28 CB ALA B 4 13.934 2.728 -4.045 0.046 +ATOM 29 CA ALA B 5 15.025 6.238 -3.153 0.012 +ATOM 30 CB ALA B 5 15.239 6.447 -2.460 0.007 +ATOM 31 CA ALA B 6 18.068 5.394 -5.347 0.010 +ATOM 32 CB ALA B 6 18.297 4.661 -5.371 0.014 +ATOM 33 CA ALA B 7 16.322 6.963 -8.343 0.011 +ATOM 34 CB ALA B 7 15.749 6.545 -8.648 0.094 +ATOM 35 CA ALA B 8 14.797 9.695 -6.266 0.013 +ATOM 36 CB ALA B 8 14.433 9.611 -5.708 0.142 +ATOM 37 CA ALA B 9 18.287 10.827 -5.535 0.048 +ATOM 38 CB ALA B 9 18.556 11.570 -5.690 0.110 +ATOM 39 CA ALA B 10 18.076 10.295 -1.734 0.000 +ATOM 40 CB ALA B 10 17.349 10.113 -1.621 0.091 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7665.82 ENERGY -1.88871E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.342 -0.211 0.479 0.029 +ATOM 3 CA ALA A 2 3.756 -3.817 0.000 0.020 +ATOM 4 CB ALA A 2 3.134 -4.200 0.229 0.009 +ATOM 5 CA ALA A 3 4.218 -3.871 -3.744 0.008 +ATOM 6 CB ALA A 3 3.754 -3.588 -4.251 0.053 +ATOM 7 CA ALA A 4 7.235 -1.537 -3.451 0.026 +ATOM 8 CB ALA A 4 7.246 -1.051 -2.900 0.049 +ATOM 9 CA ALA A 5 9.453 -4.475 -2.717 0.011 +ATOM 10 CB ALA A 5 9.402 -4.974 -2.284 0.079 +ATOM 11 CA ALA A 6 8.412 -6.594 -5.671 0.037 +ATOM 12 CB ALA A 6 7.874 -6.295 -5.989 0.432 +ATOM 13 CA ALA A 7 10.219 -3.913 -7.669 0.002 +ATOM 14 CB ALA A 7 10.049 -3.293 -7.320 0.066 +ATOM 15 CA ALA A 8 13.539 -4.517 -5.934 0.016 +ATOM 16 CB ALA A 8 13.770 -4.375 -5.308 0.004 +ATOM 17 CA ALA A 9 13.126 -8.181 -6.639 0.024 +ATOM 18 CB ALA A 9 12.571 -8.426 -6.272 0.070 +ATOM 19 CA ALA A 10 14.324 -7.690 -10.207 0.013 +ATOM 20 CB ALA A 10 14.152 -7.403 -10.860 0.114 +TER +ATOM 21 CA ALA B 1 14.754 -3.104 -11.397 0.011 +ATOM 22 CB ALA B 1 14.154 -3.331 -10.980 0.037 +ATOM 23 CA ALA B 2 15.797 -0.340 -9.006 0.004 +ATOM 24 CB ALA B 2 16.245 0.257 -9.174 0.054 +ATOM 25 CA ALA B 3 12.534 1.600 -8.773 0.025 +ATOM 26 CB ALA B 3 11.815 1.299 -8.784 0.040 +ATOM 27 CA ALA B 4 13.494 2.446 -5.172 0.009 +ATOM 28 CB ALA B 4 13.838 1.831 -5.122 0.020 +ATOM 29 CA ALA B 5 14.949 5.893 -4.959 0.021 +ATOM 30 CB ALA B 5 15.006 6.524 -4.529 0.047 +ATOM 31 CA ALA B 6 18.007 4.801 -6.905 0.018 +ATOM 32 CB ALA B 6 18.361 4.156 -7.226 0.058 +ATOM 33 CA ALA B 7 16.607 5.967 -10.323 0.029 +ATOM 34 CB ALA B 7 15.968 5.533 -10.439 0.042 +ATOM 35 CA ALA B 8 15.835 9.421 -8.803 0.007 +ATOM 36 CB ALA B 8 15.167 9.623 -8.747 0.051 +ATOM 37 CA ALA B 9 18.798 10.883 -7.021 0.005 +ATOM 38 CB ALA B 9 18.867 11.554 -6.932 0.029 +ATOM 39 CA ALA B 10 19.113 9.320 -3.596 0.000 +ATOM 40 CB ALA B 10 19.022 8.900 -3.008 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7674.89 ENERGY -1.54501E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 3.979 0.113 0.717 0.085 +ATOM 3 CA ALA A 2 3.820 -3.803 0.000 0.051 +ATOM 4 CB ALA A 2 3.543 -4.392 0.426 0.025 +ATOM 5 CA ALA A 3 4.110 -4.098 -3.759 0.032 +ATOM 6 CB ALA A 3 3.690 -3.684 -4.246 0.009 +ATOM 7 CA ALA A 4 7.513 -2.444 -3.806 0.057 +ATOM 8 CB ALA A 4 7.347 -1.965 -3.301 0.035 +ATOM 9 CA ALA A 5 8.944 -5.129 -1.578 0.087 +ATOM 10 CB ALA A 5 8.854 -5.562 -0.972 0.004 +ATOM 11 CA ALA A 6 7.602 -7.521 -4.176 0.011 +ATOM 12 CB ALA A 6 7.496 -7.799 -4.829 0.046 +ATOM 13 CA ALA A 7 9.421 -5.850 -7.052 0.025 +ATOM 14 CB ALA A 7 9.325 -4.979 -6.962 0.015 +ATOM 15 CA ALA A 8 12.499 -6.019 -4.827 0.007 +ATOM 16 CB ALA A 8 12.373 -5.772 -4.126 0.055 +ATOM 17 CA ALA A 9 12.071 -9.711 -4.381 0.019 +ATOM 18 CB ALA A 9 11.471 -10.004 -4.065 0.159 +ATOM 19 CA ALA A 10 13.064 -10.240 -8.061 0.016 +ATOM 20 CB ALA A 10 13.095 -9.979 -8.739 0.015 +TER +ATOM 21 CA ALA B 1 14.062 -5.830 -10.772 0.003 +ATOM 22 CB ALA B 1 13.802 -6.111 -10.110 0.014 +ATOM 23 CA ALA B 2 15.048 -2.681 -8.792 0.018 +ATOM 24 CB ALA B 2 15.615 -2.332 -9.101 0.051 +ATOM 25 CA ALA B 3 11.993 -0.490 -9.218 0.009 +ATOM 26 CB ALA B 3 11.336 -0.692 -9.077 0.038 +ATOM 27 CA ALA B 4 12.738 1.277 -5.920 0.026 +ATOM 28 CB ALA B 4 13.010 1.123 -5.185 0.030 +ATOM 29 CA ALA B 5 14.275 4.296 -7.751 0.020 +ATOM 30 CB ALA B 5 14.493 4.677 -7.174 0.017 +ATOM 31 CA ALA B 6 17.216 2.286 -9.064 0.009 +ATOM 32 CB ALA B 6 16.954 1.748 -8.668 0.026 +ATOM 33 CA ALA B 7 16.537 3.289 -12.610 0.011 +ATOM 34 CB ALA B 7 16.080 3.550 -13.074 0.064 +ATOM 35 CA ALA B 8 15.118 6.669 -11.559 0.052 +ATOM 36 CB ALA B 8 14.412 6.851 -11.304 0.011 +ATOM 37 CA ALA B 9 18.007 8.725 -10.282 0.020 +ATOM 38 CB ALA B 9 18.063 9.338 -9.944 0.085 +ATOM 39 CA ALA B 10 20.282 6.806 -7.891 0.000 +ATOM 40 CB ALA B 10 20.192 6.790 -7.115 0.207 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7684.89 ENERGY -3.49851E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.193 0.304 0.545 0.041 +ATOM 3 CA ALA A 2 4.106 -3.807 0.000 0.064 +ATOM 4 CB ALA A 2 3.814 -4.401 0.424 0.051 +ATOM 5 CA ALA A 3 4.496 -3.870 -3.776 0.020 +ATOM 6 CB ALA A 3 4.131 -3.287 -3.924 0.019 +ATOM 7 CA ALA A 4 8.151 -2.717 -3.413 0.014 +ATOM 8 CB ALA A 4 8.313 -1.997 -3.219 0.114 +ATOM 9 CA ALA A 5 8.785 -5.241 -0.687 0.026 +ATOM 10 CB ALA A 5 9.032 -5.083 -0.026 0.198 +ATOM 11 CA ALA A 6 6.917 -7.930 -2.537 0.021 +ATOM 12 CB ALA A 6 6.204 -8.094 -2.685 0.158 +ATOM 13 CA ALA A 7 8.935 -7.151 -5.598 0.012 +ATOM 14 CB ALA A 7 8.612 -6.656 -5.967 0.039 +ATOM 15 CA ALA A 8 12.011 -6.444 -3.561 0.022 +ATOM 16 CB ALA A 8 12.102 -5.885 -3.065 0.022 +ATOM 17 CA ALA A 9 11.566 -9.830 -1.897 0.021 +ATOM 18 CB ALA A 9 10.996 -10.007 -1.363 0.030 +ATOM 19 CA ALA A 10 11.651 -11.726 -5.138 0.012 +ATOM 20 CB ALA A 10 11.010 -11.694 -5.517 0.106 +TER +ATOM 21 CA ALA B 1 13.580 -8.231 -9.582 0.012 +ATOM 22 CB ALA B 1 12.893 -8.411 -9.317 0.009 +ATOM 23 CA ALA B 2 14.279 -4.780 -8.116 0.001 +ATOM 24 CB ALA B 2 14.702 -4.159 -8.072 0.043 +ATOM 25 CA ALA B 3 11.587 -2.326 -9.183 0.012 +ATOM 26 CB ALA B 3 10.890 -2.474 -9.034 0.072 +ATOM 27 CA ALA B 4 12.571 0.247 -6.506 0.021 +ATOM 28 CB ALA B 4 12.930 -0.127 -5.971 0.010 +ATOM 29 CA ALA B 5 14.048 2.959 -8.742 0.039 +ATOM 30 CB ALA B 5 14.246 3.639 -8.762 0.015 +ATOM 31 CA ALA B 6 16.873 0.597 -9.752 0.058 +ATOM 32 CB ALA B 6 17.122 0.081 -9.271 0.118 +ATOM 33 CA ALA B 7 15.478 0.244 -13.265 0.006 +ATOM 34 CB ALA B 7 14.982 -0.176 -13.656 0.062 +ATOM 35 CA ALA B 8 14.538 3.918 -13.569 0.011 +ATOM 36 CB ALA B 8 14.281 4.325 -13.030 0.071 +ATOM 37 CA ALA B 9 18.110 5.084 -13.286 0.040 +ATOM 38 CB ALA B 9 18.491 5.294 -12.754 0.133 +ATOM 39 CA ALA B 10 20.527 2.641 -11.588 0.000 +ATOM 40 CB ALA B 10 20.352 2.536 -10.856 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7694.89 ENERGY -3.25542E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.467 0.031 0.368 0.004 +ATOM 3 CA ALA A 2 3.954 -3.814 0.000 0.018 +ATOM 4 CB ALA A 2 3.544 -4.401 -0.062 0.007 +ATOM 5 CA ALA A 3 4.042 -3.742 -3.758 0.005 +ATOM 6 CB ALA A 3 4.004 -3.000 -3.833 0.009 +ATOM 7 CA ALA A 4 7.628 -2.560 -3.780 0.012 +ATOM 8 CB ALA A 4 8.092 -2.063 -4.130 0.025 +ATOM 9 CA ALA A 5 8.467 -4.818 -0.883 0.013 +ATOM 10 CB ALA A 5 8.393 -5.157 -0.146 0.062 +ATOM 11 CA ALA A 6 7.054 -7.643 -2.851 0.019 +ATOM 12 CB ALA A 6 6.407 -7.955 -2.637 0.174 +ATOM 13 CA ALA A 7 9.194 -6.718 -5.792 0.034 +ATOM 14 CB ALA A 7 9.475 -6.054 -5.759 0.045 +ATOM 15 CA ALA A 8 12.214 -6.831 -3.462 0.010 +ATOM 16 CB ALA A 8 12.357 -6.354 -2.882 0.054 +ATOM 17 CA ALA A 9 10.980 -10.222 -2.389 0.010 +ATOM 18 CB ALA A 9 10.391 -10.674 -2.543 0.066 +ATOM 19 CA ALA A 10 11.361 -11.533 -5.975 0.012 +ATOM 20 CB ALA A 10 10.866 -11.109 -6.350 0.099 +TER +ATOM 21 CA ALA B 1 13.196 -8.346 -9.239 0.033 +ATOM 22 CB ALA B 1 12.435 -8.440 -9.134 0.041 +ATOM 23 CA ALA B 2 13.490 -4.694 -8.305 0.038 +ATOM 24 CB ALA B 2 14.138 -4.507 -8.672 0.081 +ATOM 25 CA ALA B 3 10.740 -2.249 -9.333 0.024 +ATOM 26 CB ALA B 3 10.061 -2.357 -9.255 0.013 +ATOM 27 CA ALA B 4 11.654 0.252 -6.648 0.013 +ATOM 28 CB ALA B 4 11.808 -0.047 -5.984 0.112 +ATOM 29 CA ALA B 5 14.249 2.775 -7.810 0.005 +ATOM 30 CB ALA B 5 14.541 3.424 -7.526 0.087 +ATOM 31 CA ALA B 6 16.298 -0.072 -9.317 0.004 +ATOM 32 CB ALA B 6 16.363 -0.634 -8.904 0.016 +ATOM 33 CA ALA B 7 13.926 -0.094 -12.296 0.017 +ATOM 34 CB ALA B 7 13.259 -0.395 -12.363 0.087 +ATOM 35 CA ALA B 8 14.871 3.494 -13.187 0.018 +ATOM 36 CB ALA B 8 15.321 3.926 -12.780 0.076 +ATOM 37 CA ALA B 9 18.005 2.542 -15.118 0.015 +ATOM 38 CB ALA B 9 18.583 2.740 -15.547 0.180 +ATOM 39 CA ALA B 10 20.630 1.471 -12.586 0.000 +ATOM 40 CB ALA B 10 20.158 1.773 -12.163 0.076 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7704.17 ENERGY -2.81865E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.105 0.251 0.549 0.050 +ATOM 3 CA ALA A 2 3.909 -3.757 0.000 0.043 +ATOM 4 CB ALA A 2 3.457 -4.223 0.375 0.067 +ATOM 5 CA ALA A 3 4.517 -3.729 -3.715 0.020 +ATOM 6 CB ALA A 3 4.241 -3.151 -3.913 0.059 +ATOM 7 CA ALA A 4 8.034 -2.373 -3.246 0.042 +ATOM 8 CB ALA A 4 8.794 -2.453 -3.187 0.059 +ATOM 9 CA ALA A 5 8.869 -5.555 -1.409 0.009 +ATOM 10 CB ALA A 5 8.728 -5.828 -0.759 0.054 +ATOM 11 CA ALA A 6 7.133 -7.724 -3.980 0.006 +ATOM 12 CB ALA A 6 6.410 -7.678 -3.810 0.051 +ATOM 13 CA ALA A 7 9.559 -6.391 -6.604 0.009 +ATOM 14 CB ALA A 7 9.627 -5.745 -6.808 0.041 +ATOM 15 CA ALA A 8 12.514 -7.129 -4.360 0.008 +ATOM 16 CB ALA A 8 12.541 -6.754 -3.671 0.024 +ATOM 17 CA ALA A 9 11.301 -10.642 -3.763 0.018 +ATOM 18 CB ALA A 9 10.652 -10.504 -3.417 0.069 +ATOM 19 CA ALA A 10 12.094 -11.620 -7.323 0.001 +ATOM 20 CB ALA A 10 11.891 -11.587 -8.011 0.020 +TER +ATOM 21 CA ALA B 1 13.673 -7.604 -10.315 0.074 +ATOM 22 CB ALA B 1 12.945 -7.708 -10.526 0.072 +ATOM 23 CA ALA B 2 13.471 -4.255 -8.479 0.045 +ATOM 24 CB ALA B 2 14.180 -3.983 -8.622 0.058 +ATOM 25 CA ALA B 3 11.020 -1.362 -8.951 0.002 +ATOM 26 CB ALA B 3 10.314 -1.515 -9.081 0.015 +ATOM 27 CA ALA B 4 12.215 0.422 -5.822 0.020 +ATOM 28 CB ALA B 4 12.393 -0.221 -5.430 0.064 +ATOM 29 CA ALA B 5 14.789 3.039 -6.872 0.056 +ATOM 30 CB ALA B 5 15.247 3.349 -6.392 0.012 +ATOM 31 CA ALA B 6 16.909 0.442 -8.656 0.017 +ATOM 32 CB ALA B 6 16.875 -0.103 -8.248 0.042 +ATOM 33 CA ALA B 7 14.351 0.330 -11.390 0.010 +ATOM 34 CB ALA B 7 13.603 0.351 -11.342 0.041 +ATOM 35 CA ALA B 8 15.544 3.704 -12.569 0.039 +ATOM 36 CB ALA B 8 15.972 4.262 -12.564 0.023 +ATOM 37 CA ALA B 9 17.641 1.866 -15.223 0.013 +ATOM 38 CB ALA B 9 18.215 2.358 -15.434 0.080 +ATOM 39 CA ALA B 10 20.806 1.328 -13.178 0.000 +ATOM 40 CB ALA B 10 20.727 1.450 -12.463 0.106 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7714.17 ENERGY -2.17263E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.385 0.236 0.221 0.017 +ATOM 3 CA ALA A 2 3.799 -3.760 0.000 0.014 +ATOM 4 CB ALA A 2 3.671 -4.475 0.329 0.001 +ATOM 5 CA ALA A 3 3.469 -4.017 -3.792 0.050 +ATOM 6 CB ALA A 3 2.873 -3.756 -4.147 0.086 +ATOM 7 CA ALA A 4 6.770 -2.144 -4.181 0.031 +ATOM 8 CB ALA A 4 7.027 -1.439 -4.194 0.045 +ATOM 9 CA ALA A 5 8.367 -4.031 -1.356 0.019 +ATOM 10 CB ALA A 5 8.485 -3.848 -0.611 0.019 +ATOM 11 CA ALA A 6 6.995 -7.339 -2.582 0.010 +ATOM 12 CB ALA A 6 6.447 -7.099 -2.095 0.033 +ATOM 13 CA ALA A 7 8.613 -6.337 -5.907 0.012 +ATOM 14 CB ALA A 7 8.845 -5.932 -6.451 0.006 +ATOM 15 CA ALA A 8 11.936 -6.024 -4.123 0.038 +ATOM 16 CB ALA A 8 12.058 -5.497 -3.708 0.018 +ATOM 17 CA ALA A 9 11.188 -9.193 -2.191 0.015 +ATOM 18 CB ALA A 9 10.779 -9.774 -1.982 0.116 +ATOM 19 CA ALA A 10 11.171 -11.095 -5.488 0.015 +ATOM 20 CB ALA A 10 10.842 -10.843 -6.125 0.053 +TER +ATOM 21 CA ALA B 1 12.311 -8.542 -10.572 0.029 +ATOM 22 CB ALA B 1 11.647 -8.428 -10.340 0.032 +ATOM 23 CA ALA B 2 12.944 -5.027 -9.301 0.036 +ATOM 24 CB ALA B 2 13.405 -4.532 -9.558 0.018 +ATOM 25 CA ALA B 3 10.482 -2.133 -9.408 0.027 +ATOM 26 CB ALA B 3 9.862 -2.072 -9.008 0.081 +ATOM 27 CA ALA B 4 12.783 -0.294 -6.933 0.002 +ATOM 28 CB ALA B 4 13.183 -0.959 -6.910 0.001 +ATOM 29 CA ALA B 5 14.366 2.398 -9.090 0.020 +ATOM 30 CB ALA B 5 14.699 3.098 -9.138 0.039 +ATOM 31 CA ALA B 6 16.585 -0.443 -10.236 0.001 +ATOM 32 CB ALA B 6 16.820 -1.090 -9.963 0.063 +ATOM 33 CA ALA B 7 14.307 -1.094 -13.054 0.020 +ATOM 34 CB ALA B 7 13.663 -1.482 -12.829 0.123 +ATOM 35 CA ALA B 8 15.579 1.803 -15.250 0.006 +ATOM 36 CB ALA B 8 16.022 2.402 -15.371 0.054 +ATOM 37 CA ALA B 9 18.904 0.135 -16.065 0.012 +ATOM 38 CB ALA B 9 19.519 -0.171 -16.280 0.082 +ATOM 39 CA ALA B 10 20.341 -2.027 -13.243 0.000 +ATOM 40 CB ALA B 10 20.044 -1.810 -12.570 0.056 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7724.17 ENERGY -2.50891E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.212 0.270 0.544 0.006 +ATOM 3 CA ALA A 2 3.920 -3.786 0.000 0.072 +ATOM 4 CB ALA A 2 3.771 -4.255 0.485 0.057 +ATOM 5 CA ALA A 3 3.109 -3.997 -3.747 0.016 +ATOM 6 CB ALA A 3 2.684 -3.624 -4.040 0.004 +ATOM 7 CA ALA A 4 6.342 -2.217 -4.514 0.012 +ATOM 8 CB ALA A 4 6.582 -1.592 -4.246 0.047 +ATOM 9 CA ALA A 5 8.113 -4.351 -1.906 0.003 +ATOM 10 CB ALA A 5 7.798 -4.351 -1.284 0.009 +ATOM 11 CA ALA A 6 7.645 -7.453 -3.998 0.014 +ATOM 12 CB ALA A 6 7.222 -7.977 -3.779 0.034 +ATOM 13 CA ALA A 7 8.224 -5.259 -7.079 0.010 +ATOM 14 CB ALA A 7 7.975 -4.624 -7.469 0.015 +ATOM 15 CA ALA A 8 11.391 -3.959 -5.546 0.020 +ATOM 16 CB ALA A 8 11.412 -3.458 -4.963 0.012 +ATOM 17 CA ALA A 9 12.166 -7.400 -4.169 0.043 +ATOM 18 CB ALA A 9 12.181 -8.124 -4.006 0.017 +ATOM 19 CA ALA A 10 12.100 -9.248 -7.527 0.038 +ATOM 20 CB ALA A 10 11.392 -9.185 -7.398 0.020 +TER +ATOM 21 CA ALA B 1 12.417 -6.245 -11.565 0.017 +ATOM 22 CB ALA B 1 11.774 -6.323 -11.287 0.029 +ATOM 23 CA ALA B 2 13.262 -3.087 -9.582 0.012 +ATOM 24 CB ALA B 2 13.723 -2.833 -10.134 0.051 +ATOM 25 CA ALA B 3 10.824 -0.218 -10.013 0.026 +ATOM 26 CB ALA B 3 10.060 -0.232 -9.860 0.064 +ATOM 27 CA ALA B 4 12.483 1.929 -7.357 0.045 +ATOM 28 CB ALA B 4 13.027 1.574 -6.911 0.037 +ATOM 29 CA ALA B 5 15.114 3.755 -9.488 0.006 +ATOM 30 CB ALA B 5 15.504 4.365 -9.541 0.021 +ATOM 31 CA ALA B 6 16.712 0.449 -10.527 0.010 +ATOM 32 CB ALA B 6 16.808 -0.354 -10.424 0.115 +ATOM 33 CA ALA B 7 14.730 0.568 -13.795 0.007 +ATOM 34 CB ALA B 7 14.182 0.824 -14.233 0.179 +ATOM 35 CA ALA B 8 16.727 3.818 -14.481 0.029 +ATOM 36 CB ALA B 8 16.752 4.166 -13.849 0.041 +ATOM 37 CA ALA B 9 19.679 2.035 -16.057 0.010 +ATOM 38 CB ALA B 9 20.140 1.567 -16.362 0.089 +ATOM 39 CA ALA B 10 21.138 1.001 -12.733 0.000 +ATOM 40 CB ALA B 10 21.016 1.507 -12.180 0.190 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7732.27 ENERGY -3.03045E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.202 0.324 0.509 0.062 +ATOM 3 CA ALA A 2 4.341 -3.760 0.000 0.002 +ATOM 4 CB ALA A 2 4.119 -4.386 0.468 0.012 +ATOM 5 CA ALA A 3 3.736 -3.891 -3.769 0.020 +ATOM 6 CB ALA A 3 3.143 -3.857 -4.227 0.007 +ATOM 7 CA ALA A 4 6.462 -1.351 -4.355 0.005 +ATOM 8 CB ALA A 4 6.499 -0.641 -4.346 0.069 +ATOM 9 CA ALA A 5 8.968 -3.670 -2.693 0.015 +ATOM 10 CB ALA A 5 8.785 -4.091 -2.082 0.034 +ATOM 11 CA ALA A 6 8.093 -6.300 -5.317 0.025 +ATOM 12 CB ALA A 6 7.488 -6.769 -5.413 0.045 +ATOM 13 CA ALA A 7 8.728 -3.676 -7.961 0.030 +ATOM 14 CB ALA A 7 8.410 -2.972 -8.002 0.012 +ATOM 15 CA ALA A 8 11.637 -2.288 -5.913 0.022 +ATOM 16 CB ALA A 8 11.573 -2.166 -5.225 0.046 +ATOM 17 CA ALA A 9 13.481 -5.672 -5.932 0.005 +ATOM 18 CB ALA A 9 12.994 -5.929 -5.451 0.095 +ATOM 19 CA ALA A 10 12.552 -6.370 -9.497 0.013 +ATOM 20 CB ALA A 10 11.926 -6.420 -9.777 0.035 +TER +ATOM 21 CA ALA B 1 12.378 -2.867 -12.816 0.042 +ATOM 22 CB ALA B 1 11.772 -3.190 -12.481 0.120 +ATOM 23 CA ALA B 2 13.770 -0.487 -10.178 0.033 +ATOM 24 CB ALA B 2 14.483 -0.305 -10.426 0.143 +ATOM 25 CA ALA B 3 11.421 2.514 -10.134 0.015 +ATOM 26 CB ALA B 3 10.777 2.534 -9.915 0.108 +ATOM 27 CA ALA B 4 13.449 4.194 -7.395 0.027 +ATOM 28 CB ALA B 4 13.539 3.543 -6.934 0.099 +ATOM 29 CA ALA B 5 16.424 6.290 -8.329 0.036 +ATOM 30 CB ALA B 5 16.861 6.714 -7.869 0.059 +ATOM 31 CA ALA B 6 18.004 3.222 -9.697 0.055 +ATOM 32 CB ALA B 6 17.982 2.677 -9.179 0.011 +ATOM 33 CA ALA B 7 15.807 3.392 -12.781 0.012 +ATOM 34 CB ALA B 7 15.179 3.235 -13.057 0.006 +ATOM 35 CA ALA B 8 17.443 6.612 -13.877 0.012 +ATOM 36 CB ALA B 8 17.504 7.103 -13.332 0.012 +ATOM 37 CA ALA B 9 20.640 4.760 -14.456 0.044 +ATOM 38 CB ALA B 9 21.078 4.754 -15.066 0.193 +ATOM 39 CA ALA B 10 22.375 6.182 -11.323 0.000 +ATOM 40 CB ALA B 10 22.068 6.363 -10.662 0.031 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7741.51 ENERGY -2.96928E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.229 0.290 0.610 0.040 +ATOM 3 CA ALA A 2 3.691 -3.813 0.000 0.009 +ATOM 4 CB ALA A 2 3.456 -4.454 0.408 0.111 +ATOM 5 CA ALA A 3 3.303 -3.902 -3.761 0.027 +ATOM 6 CB ALA A 3 2.555 -4.096 -3.866 0.002 +ATOM 7 CA ALA A 4 5.835 -1.139 -4.212 0.004 +ATOM 8 CB ALA A 4 5.650 -0.437 -4.174 0.074 +ATOM 9 CA ALA A 5 8.323 -3.075 -2.092 0.034 +ATOM 10 CB ALA A 5 7.894 -2.858 -1.563 0.034 +ATOM 11 CA ALA A 6 7.958 -5.956 -4.549 0.019 +ATOM 12 CB ALA A 6 7.477 -6.406 -4.324 0.010 +ATOM 13 CA ALA A 7 7.751 -3.479 -7.391 0.020 +ATOM 14 CB ALA A 7 7.270 -2.936 -7.484 0.026 +ATOM 15 CA ALA A 8 11.127 -2.047 -6.238 0.004 +ATOM 16 CB ALA A 8 11.400 -1.772 -5.684 0.010 +ATOM 17 CA ALA A 9 12.732 -5.503 -6.346 0.011 +ATOM 18 CB ALA A 9 12.550 -6.048 -5.935 0.021 +ATOM 19 CA ALA A 10 11.605 -6.038 -9.965 0.092 +ATOM 20 CB ALA A 10 10.979 -6.317 -9.854 0.052 +TER +ATOM 21 CA ALA B 1 12.143 -2.615 -12.931 0.048 +ATOM 22 CB ALA B 1 11.660 -2.344 -13.393 0.076 +ATOM 23 CA ALA B 2 12.685 0.091 -10.367 0.009 +ATOM 24 CB ALA B 2 13.348 -0.090 -9.986 0.118 +ATOM 25 CA ALA B 3 11.687 3.653 -11.122 0.032 +ATOM 26 CB ALA B 3 11.151 4.005 -10.789 0.059 +ATOM 27 CA ALA B 4 13.172 4.597 -7.748 0.020 +ATOM 28 CB ALA B 4 13.245 4.244 -7.111 0.078 +ATOM 29 CA ALA B 5 16.005 6.506 -9.511 0.031 +ATOM 30 CB ALA B 5 16.241 7.214 -9.565 0.001 +ATOM 31 CA ALA B 6 18.171 3.390 -10.053 0.020 +ATOM 32 CB ALA B 6 18.636 3.013 -9.559 0.020 +ATOM 33 CA ALA B 7 16.638 2.818 -13.449 0.024 +ATOM 34 CB ALA B 7 16.043 2.389 -13.670 0.112 +ATOM 35 CA ALA B 8 17.081 6.517 -14.282 0.003 +ATOM 36 CB ALA B 8 16.891 7.150 -13.846 0.020 +ATOM 37 CA ALA B 9 20.798 5.974 -14.398 0.039 +ATOM 38 CB ALA B 9 21.077 6.417 -14.864 0.023 +ATOM 39 CA ALA B 10 22.427 6.114 -10.960 0.000 +ATOM 40 CB ALA B 10 22.739 5.875 -10.314 0.042 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7751.51 ENERGY -2.37818E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.030 +ATOM 2 CB ALA A 1 3.728 0.604 0.410 0.038 +ATOM 3 CA ALA A 2 6.569 -2.603 0.000 0.027 +ATOM 4 CB ALA A 2 6.567 -3.300 0.017 0.069 +ATOM 5 CA ALA A 3 5.553 -3.869 -3.473 0.035 +ATOM 6 CB ALA A 3 4.918 -4.193 -3.611 0.053 +ATOM 7 CA ALA A 4 7.728 -1.117 -5.065 0.004 +ATOM 8 CB ALA A 4 7.242 -0.624 -5.215 0.043 +ATOM 9 CA ALA A 5 10.760 -2.252 -3.091 0.026 +ATOM 10 CB ALA A 5 10.941 -2.177 -2.356 0.018 +ATOM 11 CA ALA A 6 9.652 -5.885 -3.415 0.013 +ATOM 12 CB ALA A 6 8.995 -6.082 -3.145 0.044 +ATOM 13 CA ALA A 7 9.039 -5.529 -7.106 0.025 +ATOM 14 CB ALA A 7 8.468 -5.200 -7.471 0.054 +ATOM 15 CA ALA A 8 12.452 -3.852 -7.373 0.005 +ATOM 16 CB ALA A 8 12.839 -3.357 -7.010 0.029 +ATOM 17 CA ALA A 9 14.122 -6.768 -5.646 0.023 +ATOM 18 CB ALA A 9 13.832 -7.179 -5.130 0.039 +ATOM 19 CA ALA A 10 13.032 -8.989 -8.561 0.014 +ATOM 20 CB ALA A 10 12.437 -9.404 -8.413 0.102 +TER +ATOM 21 CA ALA B 1 14.512 -5.533 -14.226 0.005 +ATOM 22 CB ALA B 1 13.954 -5.442 -14.681 0.036 +ATOM 23 CA ALA B 2 15.307 -2.255 -12.427 0.004 +ATOM 24 CB ALA B 2 15.878 -1.911 -12.002 0.013 +ATOM 25 CA ALA B 3 14.397 0.873 -14.379 0.045 +ATOM 26 CB ALA B 3 13.829 0.856 -14.808 0.171 +ATOM 27 CA ALA B 4 15.488 3.380 -11.688 0.005 +ATOM 28 CB ALA B 4 14.974 3.288 -11.092 0.043 +ATOM 29 CA ALA B 5 18.791 3.881 -13.328 0.030 +ATOM 30 CB ALA B 5 19.545 3.876 -13.275 0.004 +ATOM 31 CA ALA B 6 20.271 0.513 -12.281 0.060 +ATOM 32 CB ALA B 6 20.236 0.327 -11.497 0.033 +ATOM 33 CA ALA B 7 19.014 -1.150 -15.443 0.007 +ATOM 34 CB ALA B 7 18.353 -1.599 -15.640 0.042 +ATOM 35 CA ALA B 8 19.533 2.065 -17.365 0.015 +ATOM 36 CB ALA B 8 18.981 2.296 -16.880 0.016 +ATOM 37 CA ALA B 9 23.359 2.236 -17.124 0.010 +ATOM 38 CB ALA B 9 23.892 2.366 -17.554 0.066 +ATOM 39 CA ALA B 10 24.928 3.984 -14.145 0.000 +ATOM 40 CB ALA B 10 24.470 3.739 -13.602 0.059 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7761.22 ENERGY -3.18659E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.086 +ATOM 2 CB ALA A 1 3.721 0.359 0.632 0.128 +ATOM 3 CA ALA A 2 6.263 -2.934 0.000 0.014 +ATOM 4 CB ALA A 2 6.549 -3.272 0.576 0.044 +ATOM 5 CA ALA A 3 4.544 -4.317 -3.033 0.038 +ATOM 6 CB ALA A 3 3.833 -4.368 -3.296 0.011 +ATOM 7 CA ALA A 4 6.714 -2.269 -5.382 0.027 +ATOM 8 CB ALA A 4 6.157 -1.804 -5.653 0.023 +ATOM 9 CA ALA A 5 9.707 -3.593 -3.459 0.007 +ATOM 10 CB ALA A 5 10.224 -3.675 -2.933 0.025 +ATOM 11 CA ALA A 6 8.587 -7.221 -3.929 0.014 +ATOM 12 CB ALA A 6 7.955 -7.543 -3.636 0.005 +ATOM 13 CA ALA A 7 7.997 -6.610 -7.652 0.023 +ATOM 14 CB ALA A 7 7.742 -6.029 -7.952 0.036 +ATOM 15 CA ALA A 8 11.573 -5.525 -8.023 0.008 +ATOM 16 CB ALA A 8 11.846 -4.854 -8.198 0.120 +ATOM 17 CA ALA A 9 12.830 -7.912 -5.330 0.008 +ATOM 18 CB ALA A 9 12.446 -7.600 -4.801 0.010 +ATOM 19 CA ALA A 10 11.584 -10.864 -7.408 0.012 +ATOM 20 CB ALA A 10 10.958 -11.171 -7.434 0.033 +TER +ATOM 21 CA ALA B 1 13.542 -6.905 -14.382 0.005 +ATOM 22 CB ALA B 1 12.833 -7.022 -14.381 0.013 +ATOM 23 CA ALA B 2 14.367 -3.248 -14.057 0.004 +ATOM 24 CB ALA B 2 14.912 -3.014 -13.565 0.128 +ATOM 25 CA ALA B 3 14.530 -0.445 -16.584 0.009 +ATOM 26 CB ALA B 3 14.182 -0.201 -17.182 0.039 +ATOM 27 CA ALA B 4 15.084 2.120 -13.940 0.021 +ATOM 28 CB ALA B 4 14.867 1.755 -13.348 0.153 +ATOM 29 CA ALA B 5 18.832 2.795 -14.358 0.019 +ATOM 30 CB ALA B 5 19.409 3.282 -14.213 0.045 +ATOM 31 CA ALA B 6 19.843 -0.650 -13.120 0.030 +ATOM 32 CB ALA B 6 19.546 -1.151 -12.632 0.010 +ATOM 33 CA ALA B 7 18.941 -2.075 -16.491 0.034 +ATOM 34 CB ALA B 7 18.396 -2.338 -16.904 0.104 +ATOM 35 CA ALA B 8 20.033 1.167 -18.306 0.085 +ATOM 36 CB ALA B 8 19.967 1.934 -18.243 0.017 +ATOM 37 CA ALA B 9 23.727 0.286 -17.798 0.011 +ATOM 38 CB ALA B 9 24.259 0.716 -17.946 0.184 +ATOM 39 CA ALA B 10 23.985 2.522 -14.689 0.000 +ATOM 40 CB ALA B 10 23.708 3.152 -14.350 0.009 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7768.50 ENERGY 1.71515E+00 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 3.870 0.403 0.660 0.070 +ATOM 3 CA ALA A 2 4.798 -3.701 0.000 0.008 +ATOM 4 CB ALA A 2 4.795 -4.407 0.194 0.026 +ATOM 5 CA ALA A 3 2.317 -4.355 -2.790 0.015 +ATOM 6 CB ALA A 3 1.710 -4.119 -2.497 0.054 +ATOM 7 CA ALA A 4 4.554 -2.634 -5.392 0.010 +ATOM 8 CB ALA A 4 4.904 -2.021 -5.572 0.041 +ATOM 9 CA ALA A 5 7.593 -3.971 -3.646 0.010 +ATOM 10 CB ALA A 5 7.883 -3.660 -3.051 0.039 +ATOM 11 CA ALA A 6 6.353 -7.447 -4.303 0.043 +ATOM 12 CB ALA A 6 5.777 -7.755 -4.000 0.019 +ATOM 13 CA ALA A 7 5.950 -6.555 -8.001 0.028 +ATOM 14 CB ALA A 7 5.427 -5.983 -7.997 0.006 +ATOM 15 CA ALA A 8 9.631 -5.521 -8.136 0.043 +ATOM 16 CB ALA A 8 9.859 -4.863 -8.352 0.085 +ATOM 17 CA ALA A 9 10.776 -8.265 -5.792 0.010 +ATOM 18 CB ALA A 9 10.463 -8.492 -5.152 0.106 +ATOM 19 CA ALA A 10 9.523 -10.856 -8.280 0.010 +ATOM 20 CB ALA A 10 8.889 -10.709 -8.675 0.009 +TER +ATOM 21 CA ALA B 1 11.867 -5.492 -15.413 0.012 +ATOM 22 CB ALA B 1 11.143 -5.533 -15.096 0.043 +ATOM 23 CA ALA B 2 13.269 -2.075 -14.661 0.004 +ATOM 24 CB ALA B 2 13.940 -2.320 -14.381 0.015 +ATOM 25 CA ALA B 3 12.169 0.891 -16.877 0.012 +ATOM 26 CB ALA B 3 11.411 0.920 -16.930 0.014 +ATOM 27 CA ALA B 4 13.383 3.414 -14.342 0.019 +ATOM 28 CB ALA B 4 13.534 3.173 -13.552 0.039 +ATOM 29 CA ALA B 5 17.013 4.303 -14.038 0.024 +ATOM 30 CB ALA B 5 17.338 4.667 -13.454 0.024 +ATOM 31 CA ALA B 6 18.080 0.716 -13.689 0.052 +ATOM 32 CB ALA B 6 17.750 0.187 -13.324 0.059 +ATOM 33 CA ALA B 7 17.777 0.350 -17.392 0.003 +ATOM 34 CB ALA B 7 17.265 0.107 -17.921 0.097 +ATOM 35 CA ALA B 8 19.684 3.556 -17.950 0.023 +ATOM 36 CB ALA B 8 19.738 4.075 -17.405 0.065 +ATOM 37 CA ALA B 9 23.092 1.900 -17.083 0.216 +ATOM 38 CB ALA B 9 23.615 1.856 -17.607 0.143 +ATOM 39 CA ALA B 10 24.006 3.669 -13.685 0.000 +ATOM 40 CB ALA B 10 23.004 3.868 -13.348 0.489 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7778.50 ENERGY -3.14775E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.490 0.265 0.172 0.066 +ATOM 3 CA ALA A 2 3.737 -3.788 0.000 0.013 +ATOM 4 CB ALA A 2 3.714 -4.215 0.617 0.007 +ATOM 5 CA ALA A 3 1.369 -3.924 -3.011 0.010 +ATOM 6 CB ALA A 3 0.746 -3.569 -3.067 0.046 +ATOM 7 CA ALA A 4 3.844 -1.797 -4.968 0.031 +ATOM 8 CB ALA A 4 4.178 -1.177 -4.668 0.011 +ATOM 9 CA ALA A 5 6.738 -3.792 -3.570 0.039 +ATOM 10 CB ALA A 5 7.119 -3.554 -2.998 0.018 +ATOM 11 CA ALA A 6 4.941 -7.006 -4.503 0.021 +ATOM 12 CB ALA A 6 4.338 -6.984 -4.056 0.036 +ATOM 13 CA ALA A 7 4.282 -5.448 -7.891 0.009 +ATOM 14 CB ALA A 7 3.804 -4.937 -8.022 0.005 +ATOM 15 CA ALA A 8 7.916 -4.376 -8.127 0.017 +ATOM 16 CB ALA A 8 8.219 -3.748 -7.777 0.075 +ATOM 17 CA ALA A 9 9.123 -7.838 -7.106 0.025 +ATOM 18 CB ALA A 9 8.822 -8.303 -6.630 0.064 +ATOM 19 CA ALA A 10 8.084 -9.212 -10.481 0.004 +ATOM 20 CB ALA A 10 7.462 -9.045 -10.821 0.007 +TER +ATOM 21 CA ALA B 1 11.290 -2.256 -15.934 0.008 +ATOM 22 CB ALA B 1 10.794 -2.468 -16.425 0.086 +ATOM 23 CA ALA B 2 11.909 1.128 -14.355 0.003 +ATOM 24 CB ALA B 2 12.670 1.173 -14.084 0.030 +ATOM 25 CA ALA B 3 11.737 4.620 -15.787 0.004 +ATOM 26 CB ALA B 3 11.292 4.924 -16.330 0.050 +ATOM 27 CA ALA B 4 12.403 6.178 -12.452 0.005 +ATOM 28 CB ALA B 4 12.194 5.501 -12.206 0.039 +ATOM 29 CA ALA B 5 15.932 7.519 -12.851 0.032 +ATOM 30 CB ALA B 5 16.222 7.707 -12.194 0.071 +ATOM 31 CA ALA B 6 17.306 4.026 -13.118 0.021 +ATOM 32 CB ALA B 6 16.980 3.350 -12.989 0.007 +ATOM 33 CA ALA B 7 17.293 4.433 -16.924 0.028 +ATOM 34 CB ALA B 7 16.439 4.376 -16.939 0.014 +ATOM 35 CA ALA B 8 19.732 7.244 -16.657 0.052 +ATOM 36 CB ALA B 8 19.391 7.825 -16.314 0.068 +ATOM 37 CA ALA B 9 22.212 4.973 -14.886 0.098 +ATOM 38 CB ALA B 9 22.775 5.455 -15.125 0.143 +ATOM 39 CA ALA B 10 24.074 6.338 -11.814 0.000 +ATOM 40 CB ALA B 10 24.446 6.877 -11.545 0.066 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7786.55 ENERGY -3.68846E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.093 0.439 0.515 0.007 +ATOM 3 CA ALA A 2 4.027 -3.805 0.000 0.016 +ATOM 4 CB ALA A 2 3.601 -4.206 0.458 0.048 +ATOM 5 CA ALA A 3 2.027 -4.108 -3.225 0.009 +ATOM 6 CB ALA A 3 1.304 -4.144 -3.242 0.025 +ATOM 7 CA ALA A 4 4.783 -2.151 -4.956 0.008 +ATOM 8 CB ALA A 4 4.784 -1.434 -4.832 0.062 +ATOM 9 CA ALA A 5 7.309 -4.762 -3.907 0.004 +ATOM 10 CB ALA A 5 7.432 -4.870 -3.211 0.021 +ATOM 11 CA ALA A 6 4.965 -7.475 -5.152 0.013 +ATOM 12 CB ALA A 6 4.742 -7.961 -4.616 0.016 +ATOM 13 CA ALA A 7 4.066 -5.551 -8.289 0.004 +ATOM 14 CB ALA A 7 3.828 -4.908 -8.034 0.007 +ATOM 15 CA ALA A 8 7.724 -4.597 -8.759 0.010 +ATOM 16 CB ALA A 8 8.182 -4.225 -8.301 0.076 +ATOM 17 CA ALA A 9 8.711 -8.252 -8.294 0.002 +ATOM 18 CB ALA A 9 8.342 -8.778 -7.885 0.050 +ATOM 19 CA ALA A 10 8.009 -8.971 -11.960 0.006 +ATOM 20 CB ALA A 10 7.395 -8.730 -12.317 0.003 +TER +ATOM 21 CA ALA B 1 12.493 -0.838 -16.601 0.017 +ATOM 22 CB ALA B 1 12.209 -0.766 -17.268 0.085 +ATOM 23 CA ALA B 2 12.807 2.341 -14.510 0.007 +ATOM 24 CB ALA B 2 13.266 2.353 -13.950 0.011 +ATOM 25 CA ALA B 3 12.639 6.026 -15.564 0.016 +ATOM 26 CB ALA B 3 12.516 6.184 -16.274 0.028 +ATOM 27 CA ALA B 4 12.694 7.306 -12.041 0.000 +ATOM 28 CB ALA B 4 12.244 6.901 -11.584 0.102 +ATOM 29 CA ALA B 5 16.326 8.352 -12.181 0.018 +ATOM 30 CB ALA B 5 16.765 8.507 -11.574 0.048 +ATOM 31 CA ALA B 6 17.411 4.729 -12.773 0.020 +ATOM 32 CB ALA B 6 16.901 4.332 -12.407 0.046 +ATOM 33 CA ALA B 7 17.710 5.455 -16.484 0.079 +ATOM 34 CB ALA B 7 17.223 5.730 -16.965 0.002 +ATOM 35 CA ALA B 8 20.271 8.149 -15.753 0.064 +ATOM 36 CB ALA B 8 19.683 8.590 -15.358 0.067 +ATOM 37 CA ALA B 9 22.638 5.636 -13.965 0.162 +ATOM 38 CB ALA B 9 22.970 5.577 -14.652 0.308 +ATOM 39 CA ALA B 10 24.579 8.261 -12.120 0.000 +ATOM 40 CB ALA B 10 24.555 8.333 -11.325 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7796.55 ENERGY -2.12601E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.269 0.367 0.401 0.108 +ATOM 3 CA ALA A 2 4.013 -3.776 0.000 0.015 +ATOM 4 CB ALA A 2 3.882 -4.215 0.539 0.058 +ATOM 5 CA ALA A 3 1.614 -3.958 -2.848 0.025 +ATOM 6 CB ALA A 3 0.903 -3.794 -3.154 0.063 +ATOM 7 CA ALA A 4 4.291 -2.648 -5.161 0.050 +ATOM 8 CB ALA A 4 4.334 -1.897 -5.124 0.008 +ATOM 9 CA ALA A 5 6.593 -5.362 -3.841 0.003 +ATOM 10 CB ALA A 5 6.520 -5.241 -3.097 0.063 +ATOM 11 CA ALA A 6 4.488 -8.069 -5.385 0.019 +ATOM 12 CB ALA A 6 3.879 -8.475 -5.237 0.052 +ATOM 13 CA ALA A 7 4.190 -6.031 -8.567 0.040 +ATOM 14 CB ALA A 7 3.922 -5.469 -8.207 0.038 +ATOM 15 CA ALA A 8 7.992 -5.792 -8.833 0.026 +ATOM 16 CB ALA A 8 8.321 -5.254 -8.471 0.032 +ATOM 17 CA ALA A 9 8.199 -9.628 -8.810 0.017 +ATOM 18 CB ALA A 9 7.778 -10.021 -8.350 0.042 +ATOM 19 CA ALA A 10 6.582 -9.904 -12.228 0.030 +ATOM 20 CB ALA A 10 5.920 -9.589 -12.427 0.007 +TER +ATOM 21 CA ALA B 1 13.122 -0.804 -17.085 0.026 +ATOM 22 CB ALA B 1 13.421 -0.879 -17.823 0.019 +ATOM 23 CA ALA B 2 12.302 2.488 -15.393 0.021 +ATOM 24 CB ALA B 2 12.362 2.652 -14.736 0.061 +ATOM 25 CA ALA B 3 13.403 5.812 -16.833 0.002 +ATOM 26 CB ALA B 3 13.304 5.589 -17.563 0.013 +ATOM 27 CA ALA B 4 12.838 7.474 -13.522 0.008 +ATOM 28 CB ALA B 4 12.344 7.335 -13.012 0.088 +ATOM 29 CA ALA B 5 16.475 7.754 -12.606 0.018 +ATOM 30 CB ALA B 5 16.789 7.793 -11.882 0.050 +ATOM 31 CA ALA B 6 17.086 4.045 -12.887 0.026 +ATOM 32 CB ALA B 6 16.805 3.356 -12.751 0.047 +ATOM 33 CA ALA B 7 17.793 4.303 -16.685 0.061 +ATOM 34 CB ALA B 7 17.214 4.103 -17.124 0.079 +ATOM 35 CA ALA B 8 19.662 7.604 -16.404 0.019 +ATOM 36 CB ALA B 8 19.000 7.714 -16.041 0.040 +ATOM 37 CA ALA B 9 22.422 5.645 -14.667 0.075 +ATOM 38 CB ALA B 9 22.557 5.086 -15.266 0.021 +ATOM 39 CA ALA B 10 24.553 8.156 -12.581 0.000 +ATOM 40 CB ALA B 10 25.247 8.130 -12.713 0.013 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7806.28 ENERGY -2.63571E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.308 0.417 0.331 0.024 +ATOM 3 CA ALA A 2 3.795 -3.772 0.000 0.018 +ATOM 4 CB ALA A 2 3.629 -4.374 0.347 0.014 +ATOM 5 CA ALA A 3 1.506 -3.689 -2.994 0.015 +ATOM 6 CB ALA A 3 0.755 -3.687 -3.093 0.120 +ATOM 7 CA ALA A 4 4.047 -1.703 -5.035 0.016 +ATOM 8 CB ALA A 4 3.756 -1.032 -4.915 0.038 +ATOM 9 CA ALA A 5 6.810 -3.883 -3.700 0.007 +ATOM 10 CB ALA A 5 7.129 -3.846 -2.974 0.019 +ATOM 11 CA ALA A 6 4.704 -6.922 -4.258 0.003 +ATOM 12 CB ALA A 6 4.126 -6.961 -3.838 0.005 +ATOM 13 CA ALA A 7 4.248 -6.042 -7.930 0.012 +ATOM 14 CB ALA A 7 3.990 -5.420 -8.178 0.083 +ATOM 15 CA ALA A 8 7.858 -4.912 -8.177 0.031 +ATOM 16 CB ALA A 8 8.151 -4.304 -7.773 0.026 +ATOM 17 CA ALA A 9 9.002 -8.453 -7.659 0.019 +ATOM 18 CB ALA A 9 8.575 -8.969 -7.340 0.084 +ATOM 19 CA ALA A 10 7.735 -9.374 -11.100 0.045 +ATOM 20 CB ALA A 10 7.204 -9.755 -11.503 0.022 +TER +ATOM 21 CA ALA B 1 12.998 -1.063 -16.637 0.007 +ATOM 22 CB ALA B 1 13.082 -0.718 -17.367 0.056 +ATOM 23 CA ALA B 2 13.130 2.012 -14.432 0.004 +ATOM 24 CB ALA B 2 13.609 2.000 -13.885 0.043 +ATOM 25 CA ALA B 3 12.709 5.539 -15.780 0.016 +ATOM 26 CB ALA B 3 12.437 5.678 -16.398 0.009 +ATOM 27 CA ALA B 4 12.791 7.178 -12.349 0.022 +ATOM 28 CB ALA B 4 12.756 6.896 -11.685 0.095 +ATOM 29 CA ALA B 5 16.401 8.250 -12.645 0.030 +ATOM 30 CB ALA B 5 16.895 8.498 -12.096 0.030 +ATOM 31 CA ALA B 6 17.571 4.682 -12.947 0.020 +ATOM 32 CB ALA B 6 17.132 4.346 -12.422 0.089 +ATOM 33 CA ALA B 7 17.531 4.567 -16.659 0.014 +ATOM 34 CB ALA B 7 16.909 4.789 -17.073 0.079 +ATOM 35 CA ALA B 8 19.964 7.357 -16.928 0.059 +ATOM 36 CB ALA B 8 19.779 8.071 -16.569 0.113 +ATOM 37 CA ALA B 9 23.097 5.874 -15.542 0.031 +ATOM 38 CB ALA B 9 23.416 5.197 -15.925 0.015 +ATOM 39 CA ALA B 10 25.088 7.465 -12.671 0.000 +ATOM 40 CB ALA B 10 25.193 7.702 -12.020 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7815.81 ENERGY -2.36991E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.321 0.483 0.248 0.018 +ATOM 3 CA ALA A 2 3.833 -3.817 0.000 0.005 +ATOM 4 CB ALA A 2 3.445 -4.312 0.495 0.008 +ATOM 5 CA ALA A 3 1.766 -4.106 -3.223 0.007 +ATOM 6 CB ALA A 3 1.115 -3.768 -3.393 0.009 +ATOM 7 CA ALA A 4 4.228 -2.087 -5.238 0.004 +ATOM 8 CB ALA A 4 4.419 -1.438 -5.442 0.008 +ATOM 9 CA ALA A 5 6.993 -4.073 -3.550 0.009 +ATOM 10 CB ALA A 5 7.177 -4.043 -2.867 0.015 +ATOM 11 CA ALA A 6 5.197 -7.306 -4.520 0.007 +ATOM 12 CB ALA A 6 4.646 -7.361 -4.055 0.017 +ATOM 13 CA ALA A 7 4.509 -5.814 -7.944 0.026 +ATOM 14 CB ALA A 7 3.982 -5.326 -8.156 0.039 +ATOM 15 CA ALA A 8 8.053 -4.463 -8.168 0.026 +ATOM 16 CB ALA A 8 8.259 -3.876 -7.803 0.003 +ATOM 17 CA ALA A 9 9.395 -7.924 -7.163 0.001 +ATOM 18 CB ALA A 9 9.179 -8.357 -6.591 0.020 +ATOM 19 CA ALA A 10 8.825 -9.355 -10.640 0.007 +ATOM 20 CB ALA A 10 8.255 -9.608 -11.099 0.006 +TER +ATOM 21 CA ALA B 1 12.359 -1.891 -16.101 0.005 +ATOM 22 CB ALA B 1 12.344 -1.912 -16.863 0.070 +ATOM 23 CA ALA B 2 13.554 1.229 -14.298 0.003 +ATOM 24 CB ALA B 2 14.085 1.260 -13.869 0.020 +ATOM 25 CA ALA B 3 12.739 4.671 -15.735 0.009 +ATOM 26 CB ALA B 3 12.059 4.948 -15.892 0.041 +ATOM 27 CA ALA B 4 13.287 6.379 -12.354 0.011 +ATOM 28 CB ALA B 4 13.443 5.971 -11.782 0.030 +ATOM 29 CA ALA B 5 16.667 7.653 -13.357 0.011 +ATOM 30 CB ALA B 5 17.157 8.061 -12.933 0.075 +ATOM 31 CA ALA B 6 18.113 4.190 -13.541 0.039 +ATOM 32 CB ALA B 6 18.124 3.444 -13.708 0.012 +ATOM 33 CA ALA B 7 17.973 4.362 -17.168 0.011 +ATOM 34 CB ALA B 7 17.420 4.327 -17.393 0.013 +ATOM 35 CA ALA B 8 20.508 7.116 -17.245 0.087 +ATOM 36 CB ALA B 8 20.518 7.942 -17.216 0.073 +ATOM 37 CA ALA B 9 22.463 4.337 -15.486 0.074 +ATOM 38 CB ALA B 9 23.099 4.037 -15.840 0.274 +ATOM 39 CA ALA B 10 25.541 6.086 -13.980 0.000 +ATOM 40 CB ALA B 10 25.587 6.593 -13.473 0.322 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7825.63 ENERGY -3.44391E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.103 0.433 0.509 0.004 +ATOM 3 CA ALA A 2 4.052 -3.786 0.000 0.003 +ATOM 4 CB ALA A 2 3.906 -4.175 0.606 0.032 +ATOM 5 CA ALA A 3 1.912 -4.016 -3.092 0.001 +ATOM 6 CB ALA A 3 1.214 -3.760 -3.140 0.008 +ATOM 7 CA ALA A 4 4.265 -1.654 -4.898 0.007 +ATOM 8 CB ALA A 4 4.698 -1.056 -4.966 0.006 +ATOM 9 CA ALA A 5 7.169 -3.665 -3.594 0.003 +ATOM 10 CB ALA A 5 7.316 -3.740 -2.880 0.021 +ATOM 11 CA ALA A 6 5.521 -6.791 -5.027 0.006 +ATOM 12 CB ALA A 6 4.885 -7.067 -4.827 0.014 +ATOM 13 CA ALA A 7 5.113 -5.032 -8.372 0.006 +ATOM 14 CB ALA A 7 4.659 -4.503 -8.515 0.028 +ATOM 15 CA ALA A 8 8.722 -3.828 -8.102 0.000 +ATOM 16 CB ALA A 8 8.838 -3.133 -7.842 0.014 +ATOM 17 CA ALA A 9 9.824 -7.352 -7.138 0.005 +ATOM 18 CB ALA A 9 9.617 -7.583 -6.453 0.014 +ATOM 19 CA ALA A 10 8.731 -8.634 -10.539 0.006 +ATOM 20 CB ALA A 10 8.045 -8.808 -10.781 0.003 +TER +ATOM 21 CA ALA B 1 12.204 -1.090 -15.410 0.007 +ATOM 22 CB ALA B 1 11.878 -1.110 -16.052 0.018 +ATOM 23 CA ALA B 2 13.157 2.022 -13.524 0.006 +ATOM 24 CB ALA B 2 13.597 1.668 -13.124 0.051 +ATOM 25 CA ALA B 3 13.386 5.416 -15.303 0.019 +ATOM 26 CB ALA B 3 12.793 5.743 -15.613 0.017 +ATOM 27 CA ALA B 4 13.750 7.159 -11.988 0.033 +ATOM 28 CB ALA B 4 13.533 6.922 -11.317 0.006 +ATOM 29 CA ALA B 5 17.479 7.653 -12.337 0.001 +ATOM 30 CB ALA B 5 18.017 8.047 -11.969 0.025 +ATOM 31 CA ALA B 6 18.142 4.032 -13.427 0.015 +ATOM 32 CB ALA B 6 17.522 3.973 -13.067 0.098 +ATOM 33 CA ALA B 7 17.880 5.124 -16.974 0.055 +ATOM 34 CB ALA B 7 17.416 5.494 -17.428 0.037 +ATOM 35 CA ALA B 8 20.655 7.820 -16.418 0.095 +ATOM 36 CB ALA B 8 20.293 8.374 -16.166 0.197 +ATOM 37 CA ALA B 9 23.154 4.992 -15.570 0.085 +ATOM 38 CB ALA B 9 23.202 4.717 -16.201 0.501 +ATOM 39 CA ALA B 10 25.934 6.715 -13.701 0.000 +ATOM 40 CB ALA B 10 26.672 6.681 -13.252 0.332 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7831.79 ENERGY -3.11219E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.424 0.299 0.283 0.012 +ATOM 3 CA ALA A 2 4.019 -3.798 0.000 0.007 +ATOM 4 CB ALA A 2 3.743 -4.253 0.473 0.021 +ATOM 5 CA ALA A 3 1.909 -3.933 -3.136 0.011 +ATOM 6 CB ALA A 3 1.331 -3.560 -3.280 0.004 +ATOM 7 CA ALA A 4 4.502 -1.829 -5.004 0.008 +ATOM 8 CB ALA A 4 4.305 -1.128 -4.860 0.005 +ATOM 9 CA ALA A 5 7.188 -3.888 -3.287 0.006 +ATOM 10 CB ALA A 5 7.355 -3.886 -2.580 0.019 +ATOM 11 CA ALA A 6 5.599 -7.070 -4.575 0.004 +ATOM 12 CB ALA A 6 4.945 -7.307 -4.388 0.009 +ATOM 13 CA ALA A 7 5.360 -5.587 -8.083 0.006 +ATOM 14 CB ALA A 7 4.930 -5.072 -8.357 0.004 +ATOM 15 CA ALA A 8 8.913 -4.311 -7.745 0.005 +ATOM 16 CB ALA A 8 9.151 -3.894 -7.180 0.051 +ATOM 17 CA ALA A 9 9.909 -7.805 -6.677 0.003 +ATOM 18 CB ALA A 9 9.574 -8.179 -6.099 0.014 +ATOM 19 CA ALA A 10 8.529 -9.434 -9.834 0.008 +ATOM 20 CB ALA A 10 7.808 -9.450 -9.993 0.012 +TER +ATOM 21 CA ALA B 1 11.932 -2.328 -15.387 0.026 +ATOM 22 CB ALA B 1 11.556 -2.194 -16.011 0.005 +ATOM 23 CA ALA B 2 12.576 1.132 -13.924 0.018 +ATOM 24 CB ALA B 2 12.830 1.180 -13.250 0.032 +ATOM 25 CA ALA B 3 13.579 4.096 -16.011 0.020 +ATOM 26 CB ALA B 3 13.247 4.397 -16.557 0.026 +ATOM 27 CA ALA B 4 14.203 6.182 -12.893 0.068 +ATOM 28 CB ALA B 4 14.127 6.035 -12.134 0.017 +ATOM 29 CA ALA B 5 17.976 6.384 -13.162 0.014 +ATOM 30 CB ALA B 5 18.271 6.850 -12.688 0.027 +ATOM 31 CA ALA B 6 18.345 2.641 -13.730 0.088 +ATOM 32 CB ALA B 6 17.718 2.151 -13.703 0.101 +ATOM 33 CA ALA B 7 17.718 3.180 -17.491 0.035 +ATOM 34 CB ALA B 7 17.354 2.909 -17.936 0.024 +ATOM 35 CA ALA B 8 20.035 6.159 -17.104 0.052 +ATOM 36 CB ALA B 8 20.112 6.875 -16.808 0.169 +ATOM 37 CA ALA B 9 22.847 3.917 -15.888 0.040 +ATOM 38 CB ALA B 9 23.401 3.465 -16.218 0.007 +ATOM 39 CA ALA B 10 26.399 4.715 -14.773 0.000 +ATOM 40 CB ALA B 10 26.881 5.051 -15.148 0.267 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7841.71 ENERGY -2.96092E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.242 0.212 0.572 0.012 +ATOM 3 CA ALA A 2 3.935 -3.772 0.000 0.002 +ATOM 4 CB ALA A 2 3.509 -4.214 0.410 0.009 +ATOM 5 CA ALA A 3 2.452 -3.827 -3.495 0.007 +ATOM 6 CB ALA A 3 1.812 -3.511 -3.799 0.043 +ATOM 7 CA ALA A 4 5.368 -1.776 -4.794 0.004 +ATOM 8 CB ALA A 4 5.593 -1.096 -4.566 0.066 +ATOM 9 CA ALA A 5 7.799 -4.164 -3.076 0.004 +ATOM 10 CB ALA A 5 7.869 -3.970 -2.351 0.010 +ATOM 11 CA ALA A 6 5.821 -7.174 -4.215 0.011 +ATOM 12 CB ALA A 6 5.176 -7.303 -3.945 0.037 +ATOM 13 CA ALA A 7 5.619 -5.640 -7.703 0.014 +ATOM 14 CB ALA A 7 5.467 -4.937 -7.862 0.016 +ATOM 15 CA ALA A 8 9.379 -5.094 -7.692 0.007 +ATOM 16 CB ALA A 8 9.728 -4.584 -7.261 0.008 +ATOM 17 CA ALA A 9 9.876 -8.513 -6.174 0.011 +ATOM 18 CB ALA A 9 9.718 -8.632 -5.464 0.014 +ATOM 19 CA ALA A 10 8.550 -10.126 -9.378 0.006 +ATOM 20 CB ALA A 10 7.875 -10.000 -9.643 0.005 +TER +ATOM 21 CA ALA B 1 12.207 -3.484 -15.493 0.012 +ATOM 22 CB ALA B 1 11.630 -3.133 -15.920 0.036 +ATOM 23 CA ALA B 2 13.570 0.112 -14.979 0.021 +ATOM 24 CB ALA B 2 14.262 -0.167 -14.965 0.057 +ATOM 25 CA ALA B 3 13.277 3.537 -16.561 0.009 +ATOM 26 CB ALA B 3 12.683 3.719 -16.972 0.016 +ATOM 27 CA ALA B 4 15.007 5.097 -13.595 0.049 +ATOM 28 CB ALA B 4 14.669 5.340 -12.929 0.005 +ATOM 29 CA ALA B 5 18.746 5.220 -13.150 0.051 +ATOM 30 CB ALA B 5 19.109 5.758 -12.771 0.048 +ATOM 31 CA ALA B 6 18.633 1.387 -12.952 0.051 +ATOM 32 CB ALA B 6 17.866 1.176 -12.938 0.052 +ATOM 33 CA ALA B 7 18.009 1.123 -16.700 0.002 +ATOM 34 CB ALA B 7 17.609 1.167 -17.212 0.054 +ATOM 35 CA ALA B 8 20.248 4.076 -17.496 0.017 +ATOM 36 CB ALA B 8 19.633 4.600 -17.654 0.034 +ATOM 37 CA ALA B 9 23.278 2.266 -15.921 0.201 +ATOM 38 CB ALA B 9 23.505 1.496 -15.722 0.139 +ATOM 39 CA ALA B 10 26.096 3.520 -17.962 0.000 +ATOM 40 CB ALA B 10 26.423 4.123 -17.584 0.009 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7849.38 ENERGY -3.34025E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.146 0.219 0.606 0.005 +ATOM 3 CA ALA A 2 3.977 -3.797 0.000 0.009 +ATOM 4 CB ALA A 2 3.559 -4.237 0.396 0.006 +ATOM 5 CA ALA A 3 2.583 -3.962 -3.531 0.003 +ATOM 6 CB ALA A 3 2.011 -3.533 -3.670 0.013 +ATOM 7 CA ALA A 4 5.762 -2.337 -4.805 0.006 +ATOM 8 CB ALA A 4 5.939 -1.647 -4.606 0.010 +ATOM 9 CA ALA A 5 7.855 -4.795 -2.826 0.005 +ATOM 10 CB ALA A 5 7.824 -4.830 -2.091 0.033 +ATOM 11 CA ALA A 6 5.703 -7.668 -4.073 0.011 +ATOM 12 CB ALA A 6 5.025 -7.757 -3.898 0.006 +ATOM 13 CA ALA A 7 5.910 -6.157 -7.551 0.011 +ATOM 14 CB ALA A 7 5.642 -5.494 -7.756 0.003 +ATOM 15 CA ALA A 8 9.720 -6.008 -7.268 0.001 +ATOM 16 CB ALA A 8 10.158 -5.499 -6.970 0.011 +ATOM 17 CA ALA A 9 9.831 -9.408 -5.608 0.005 +ATOM 18 CB ALA A 9 9.263 -9.605 -5.201 0.034 +ATOM 19 CA ALA A 10 8.644 -11.036 -8.808 0.007 +ATOM 20 CB ALA A 10 7.975 -10.852 -9.134 0.011 +TER +ATOM 21 CA ALA B 1 11.926 -4.751 -16.043 0.043 +ATOM 22 CB ALA B 1 11.370 -4.606 -16.473 0.045 +ATOM 23 CA ALA B 2 13.016 -1.420 -14.637 0.012 +ATOM 24 CB ALA B 2 13.595 -1.129 -14.348 0.090 +ATOM 25 CA ALA B 3 13.649 1.523 -17.029 0.021 +ATOM 26 CB ALA B 3 13.367 1.842 -17.610 0.038 +ATOM 27 CA ALA B 4 14.631 3.672 -14.031 0.030 +ATOM 28 CB ALA B 4 14.667 3.262 -13.450 0.023 +ATOM 29 CA ALA B 5 18.484 4.040 -14.016 0.032 +ATOM 30 CB ALA B 5 19.126 4.170 -13.708 0.003 +ATOM 31 CA ALA B 6 18.803 0.374 -13.005 0.030 +ATOM 32 CB ALA B 6 18.743 0.017 -12.374 0.014 +ATOM 33 CA ALA B 7 18.289 -0.557 -16.626 0.031 +ATOM 34 CB ALA B 7 17.646 -0.632 -16.425 0.142 +ATOM 35 CA ALA B 8 20.477 2.242 -17.838 0.054 +ATOM 36 CB ALA B 8 19.936 2.744 -18.039 0.274 +ATOM 37 CA ALA B 9 23.476 0.492 -16.419 0.089 +ATOM 38 CB ALA B 9 23.811 0.009 -16.148 0.190 +ATOM 39 CA ALA B 10 26.307 1.155 -18.641 0.000 +ATOM 40 CB ALA B 10 27.047 1.410 -18.687 0.250 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7859.38 ENERGY -2.50517E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.342 0.079 0.479 0.012 +ATOM 3 CA ALA A 2 3.957 -3.783 0.000 0.001 +ATOM 4 CB ALA A 2 3.507 -4.281 0.356 0.009 +ATOM 5 CA ALA A 3 2.444 -3.864 -3.463 0.003 +ATOM 6 CB ALA A 3 1.928 -3.411 -3.739 0.026 +ATOM 7 CA ALA A 4 5.819 -2.957 -4.948 0.007 +ATOM 8 CB ALA A 4 6.247 -2.321 -4.835 0.013 +ATOM 9 CA ALA A 5 7.556 -5.495 -2.721 0.008 +ATOM 10 CB ALA A 5 7.540 -5.508 -1.986 0.015 +ATOM 11 CA ALA A 6 5.277 -8.202 -4.046 0.002 +ATOM 12 CB ALA A 6 4.524 -8.215 -3.928 0.007 +ATOM 13 CA ALA A 7 6.141 -7.076 -7.561 0.004 +ATOM 14 CB ALA A 7 5.709 -6.533 -7.797 0.001 +ATOM 15 CA ALA A 8 9.814 -6.903 -6.518 0.003 +ATOM 16 CB ALA A 8 10.091 -6.461 -5.974 0.007 +ATOM 17 CA ALA A 9 9.700 -10.511 -5.332 0.005 +ATOM 18 CB ALA A 9 9.019 -10.601 -5.026 0.028 +ATOM 19 CA ALA A 10 8.421 -11.639 -8.743 0.017 +ATOM 20 CB ALA A 10 7.804 -11.450 -9.047 0.002 +TER +ATOM 21 CA ALA B 1 11.856 -6.446 -15.868 0.027 +ATOM 22 CB ALA B 1 11.076 -6.543 -15.884 0.097 +ATOM 23 CA ALA B 2 12.995 -3.121 -14.361 0.011 +ATOM 24 CB ALA B 2 13.565 -3.035 -13.906 0.068 +ATOM 25 CA ALA B 3 13.625 -0.443 -16.933 0.057 +ATOM 26 CB ALA B 3 13.150 -0.228 -17.523 0.052 +ATOM 27 CA ALA B 4 14.169 2.262 -14.324 0.057 +ATOM 28 CB ALA B 4 14.408 2.442 -13.667 0.019 +ATOM 29 CA ALA B 5 17.847 2.902 -14.724 0.006 +ATOM 30 CB ALA B 5 18.447 3.282 -14.547 0.016 +ATOM 31 CA ALA B 6 18.600 -0.542 -13.428 0.050 +ATOM 32 CB ALA B 6 18.078 -0.872 -13.231 0.106 +ATOM 33 CA ALA B 7 18.397 -2.419 -16.783 0.041 +ATOM 34 CB ALA B 7 17.886 -2.721 -17.074 0.038 +ATOM 35 CA ALA B 8 20.867 -0.037 -18.289 0.042 +ATOM 36 CB ALA B 8 20.658 0.746 -18.250 0.194 +ATOM 37 CA ALA B 9 23.826 -1.850 -16.805 0.068 +ATOM 38 CB ALA B 9 23.387 -2.151 -16.460 0.028 +ATOM 39 CA ALA B 10 27.273 -1.611 -18.575 0.000 +ATOM 40 CB ALA B 10 27.492 -1.328 -18.046 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7868.12 ENERGY -2.91079E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.222 0.335 0.515 0.015 +ATOM 3 CA ALA A 2 4.017 -3.790 0.000 0.013 +ATOM 4 CB ALA A 2 3.642 -4.306 0.380 0.006 +ATOM 5 CA ALA A 3 2.806 -3.737 -3.592 0.004 +ATOM 6 CB ALA A 3 2.359 -3.217 -3.880 0.029 +ATOM 7 CA ALA A 4 6.305 -2.726 -4.582 0.005 +ATOM 8 CB ALA A 4 6.612 -2.091 -4.391 0.017 +ATOM 9 CA ALA A 5 7.695 -5.518 -2.428 0.001 +ATOM 10 CB ALA A 5 7.574 -5.561 -1.699 0.025 +ATOM 11 CA ALA A 6 5.257 -8.019 -3.968 0.003 +ATOM 12 CB ALA A 6 4.516 -7.989 -3.964 0.005 +ATOM 13 CA ALA A 7 5.990 -6.548 -7.392 0.001 +ATOM 14 CB ALA A 7 6.064 -5.853 -7.434 0.002 +ATOM 15 CA ALA A 8 9.701 -6.939 -6.714 0.012 +ATOM 16 CB ALA A 8 10.094 -6.582 -6.181 0.022 +ATOM 17 CA ALA A 9 9.132 -10.445 -5.423 0.010 +ATOM 18 CB ALA A 9 8.632 -10.447 -4.877 0.052 +ATOM 19 CA ALA A 10 8.309 -11.644 -8.931 0.007 +ATOM 20 CB ALA A 10 7.621 -11.647 -9.220 0.005 +TER +ATOM 21 CA ALA B 1 12.012 -6.199 -14.125 0.034 +ATOM 22 CB ALA B 1 11.360 -5.877 -14.106 0.013 +ATOM 23 CA ALA B 2 13.545 -2.730 -13.941 0.004 +ATOM 24 CB ALA B 2 14.208 -3.053 -14.059 0.026 +ATOM 25 CA ALA B 3 13.611 -0.555 -17.012 0.028 +ATOM 26 CB ALA B 3 12.941 -0.666 -17.463 0.048 +ATOM 27 CA ALA B 4 14.116 2.329 -14.682 0.060 +ATOM 28 CB ALA B 4 13.822 2.026 -14.081 0.119 +ATOM 29 CA ALA B 5 17.877 2.561 -15.023 0.013 +ATOM 30 CB ALA B 5 18.121 2.969 -14.487 0.022 +ATOM 31 CA ALA B 6 18.289 -0.839 -13.626 0.085 +ATOM 32 CB ALA B 6 18.083 -1.301 -13.062 0.088 +ATOM 33 CA ALA B 7 18.289 -2.111 -17.136 0.028 +ATOM 34 CB ALA B 7 18.299 -2.020 -17.834 0.080 +ATOM 35 CA ALA B 8 21.576 -0.331 -17.933 0.056 +ATOM 36 CB ALA B 8 21.292 0.450 -17.891 0.216 +ATOM 37 CA ALA B 9 23.717 -3.124 -16.331 0.069 +ATOM 38 CB ALA B 9 23.380 -3.776 -16.160 0.231 +ATOM 39 CA ALA B 10 26.901 -1.108 -16.792 0.000 +ATOM 40 CB ALA B 10 27.703 -1.170 -16.685 0.061 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7878.12 ENERGY -2.64504E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.175 0.178 0.633 0.001 +ATOM 3 CA ALA A 2 3.848 -3.781 0.000 0.010 +ATOM 4 CB ALA A 2 3.269 -4.189 0.195 0.020 +ATOM 5 CA ALA A 3 2.909 -3.831 -3.688 0.002 +ATOM 6 CB ALA A 3 2.410 -3.387 -3.987 0.032 +ATOM 7 CA ALA A 4 6.523 -3.082 -4.639 0.004 +ATOM 8 CB ALA A 4 6.842 -2.443 -4.466 0.009 +ATOM 9 CA ALA A 5 7.694 -5.849 -2.321 0.001 +ATOM 10 CB ALA A 5 7.644 -5.842 -1.563 0.014 +ATOM 11 CA ALA A 6 4.921 -8.058 -3.671 0.002 +ATOM 12 CB ALA A 6 4.338 -7.759 -3.351 0.019 +ATOM 13 CA ALA A 7 6.153 -7.288 -7.187 0.005 +ATOM 14 CB ALA A 7 5.969 -6.543 -7.291 0.025 +ATOM 15 CA ALA A 8 9.704 -7.879 -6.043 0.001 +ATOM 16 CB ALA A 8 10.032 -7.559 -5.462 0.007 +ATOM 17 CA ALA A 9 8.721 -11.204 -4.531 0.003 +ATOM 18 CB ALA A 9 8.189 -11.271 -4.046 0.005 +ATOM 19 CA ALA A 10 7.888 -12.713 -7.941 0.001 +ATOM 20 CB ALA A 10 7.180 -12.697 -8.257 0.020 +TER +ATOM 21 CA ALA B 1 11.458 -7.870 -13.393 0.023 +ATOM 22 CB ALA B 1 11.109 -8.036 -14.053 0.062 +ATOM 23 CA ALA B 2 12.364 -4.295 -13.556 0.025 +ATOM 24 CB ALA B 2 12.561 -4.278 -12.861 0.016 +ATOM 25 CA ALA B 3 13.934 -3.291 -16.843 0.004 +ATOM 26 CB ALA B 3 13.483 -3.265 -17.440 0.053 +ATOM 27 CA ALA B 4 14.519 0.230 -15.543 0.024 +ATOM 28 CB ALA B 4 14.236 0.002 -14.880 0.125 +ATOM 29 CA ALA B 5 18.154 0.181 -16.257 0.011 +ATOM 30 CB ALA B 5 18.860 0.294 -16.016 0.030 +ATOM 31 CA ALA B 6 18.338 -3.082 -14.466 0.006 +ATOM 32 CB ALA B 6 18.120 -3.661 -14.315 0.112 +ATOM 33 CA ALA B 7 18.538 -4.915 -17.800 0.003 +ATOM 34 CB ALA B 7 18.208 -4.411 -18.334 0.261 +ATOM 35 CA ALA B 8 21.833 -3.181 -17.923 0.028 +ATOM 36 CB ALA B 8 21.799 -2.515 -17.906 0.039 +ATOM 37 CA ALA B 9 23.064 -5.313 -15.035 0.086 +ATOM 38 CB ALA B 9 22.756 -5.989 -15.025 0.155 +ATOM 39 CA ALA B 10 26.657 -4.112 -15.360 0.000 +ATOM 40 CB ALA B 10 27.215 -3.560 -15.296 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7887.06 ENERGY -2.94957E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.034 +ATOM 2 CB ALA A 1 4.242 0.153 0.588 0.001 +ATOM 3 CA ALA A 2 3.916 -3.797 0.000 0.009 +ATOM 4 CB ALA A 2 3.454 -4.278 0.391 0.057 +ATOM 5 CA ALA A 3 2.900 -3.780 -3.677 0.001 +ATOM 6 CB ALA A 3 2.596 -3.191 -3.946 0.088 +ATOM 7 CA ALA A 4 6.541 -3.521 -4.606 0.022 +ATOM 8 CB ALA A 4 6.964 -2.916 -4.526 0.001 +ATOM 9 CA ALA A 5 7.436 -6.104 -1.993 0.005 +ATOM 10 CB ALA A 5 7.296 -6.073 -1.264 0.040 +ATOM 11 CA ALA A 6 4.836 -8.434 -3.482 0.026 +ATOM 12 CB ALA A 6 4.185 -8.618 -3.140 0.006 +ATOM 13 CA ALA A 7 6.375 -7.810 -6.898 0.014 +ATOM 14 CB ALA A 7 6.107 -7.120 -7.054 0.119 +ATOM 15 CA ALA A 8 9.789 -8.507 -5.413 0.006 +ATOM 16 CB ALA A 8 10.041 -8.075 -4.911 0.042 +ATOM 17 CA ALA A 9 8.463 -11.667 -3.773 0.006 +ATOM 18 CB ALA A 9 7.803 -11.634 -3.442 0.027 +ATOM 19 CA ALA A 10 7.682 -13.211 -7.174 0.007 +ATOM 20 CB ALA A 10 7.195 -13.012 -7.655 0.047 +TER +ATOM 21 CA ALA B 1 12.144 -9.644 -13.458 0.001 +ATOM 22 CB ALA B 1 11.793 -10.014 -14.031 0.094 +ATOM 23 CA ALA B 2 13.083 -5.957 -13.747 0.006 +ATOM 24 CB ALA B 2 13.617 -5.815 -13.322 0.051 +ATOM 25 CA ALA B 3 13.279 -4.187 -17.164 0.022 +ATOM 26 CB ALA B 3 12.825 -4.008 -17.810 0.018 +ATOM 27 CA ALA B 4 14.356 -0.889 -15.608 0.012 +ATOM 28 CB ALA B 4 14.642 -1.193 -15.003 0.067 +ATOM 29 CA ALA B 5 17.895 -1.801 -16.450 0.011 +ATOM 30 CB ALA B 5 18.606 -1.522 -16.244 0.107 +ATOM 31 CA ALA B 6 17.737 -4.898 -14.270 0.016 +ATOM 32 CB ALA B 6 17.987 -5.570 -14.025 0.022 +ATOM 33 CA ALA B 7 18.695 -7.551 -16.852 0.039 +ATOM 34 CB ALA B 7 18.562 -7.785 -17.523 0.028 +ATOM 35 CA ALA B 8 21.987 -5.764 -17.609 0.009 +ATOM 36 CB ALA B 8 21.663 -5.386 -18.083 0.019 +ATOM 37 CA ALA B 9 23.133 -5.439 -14.086 0.030 +ATOM 38 CB ALA B 9 22.702 -5.337 -13.430 0.153 +ATOM 39 CA ALA B 10 26.920 -6.197 -14.271 0.000 +ATOM 40 CB ALA B 10 27.185 -6.865 -14.561 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7897.06 ENERGY -2.63845E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.220 0.230 0.609 0.013 +ATOM 3 CA ALA A 2 3.937 -3.796 0.000 0.021 +ATOM 4 CB ALA A 2 3.571 -4.290 0.462 0.067 +ATOM 5 CA ALA A 3 3.470 -3.953 -3.736 0.030 +ATOM 6 CB ALA A 3 3.324 -3.711 -4.411 0.020 +ATOM 7 CA ALA A 4 7.176 -3.357 -4.278 0.000 +ATOM 8 CB ALA A 4 7.623 -2.745 -4.118 0.008 +ATOM 9 CA ALA A 5 7.961 -6.195 -1.907 0.003 +ATOM 10 CB ALA A 5 7.890 -6.203 -1.175 0.011 +ATOM 11 CA ALA A 6 5.367 -8.384 -3.663 0.007 +ATOM 12 CB ALA A 6 4.617 -8.208 -3.786 0.006 +ATOM 13 CA ALA A 7 6.778 -7.471 -7.057 0.025 +ATOM 14 CB ALA A 7 6.764 -6.737 -7.138 0.020 +ATOM 15 CA ALA A 8 10.324 -8.129 -5.873 0.011 +ATOM 16 CB ALA A 8 10.637 -7.634 -5.330 0.010 +ATOM 17 CA ALA A 9 9.109 -11.310 -4.104 0.013 +ATOM 18 CB ALA A 9 8.949 -10.788 -3.616 0.003 +ATOM 19 CA ALA A 10 8.831 -13.091 -7.467 0.042 +ATOM 20 CB ALA A 10 8.271 -13.054 -7.968 0.061 +TER +ATOM 21 CA ALA B 1 12.532 -11.565 -13.611 0.024 +ATOM 22 CB ALA B 1 11.913 -12.030 -13.936 0.055 +ATOM 23 CA ALA B 2 13.646 -7.999 -14.247 0.018 +ATOM 24 CB ALA B 2 13.964 -7.651 -13.719 0.048 +ATOM 25 CA ALA B 3 13.681 -6.425 -17.711 0.014 +ATOM 26 CB ALA B 3 13.038 -6.269 -18.063 0.159 +ATOM 27 CA ALA B 4 14.835 -3.117 -16.346 0.050 +ATOM 28 CB ALA B 4 14.937 -3.306 -15.612 0.166 +ATOM 29 CA ALA B 5 18.439 -4.023 -17.213 0.058 +ATOM 30 CB ALA B 5 18.948 -3.412 -17.257 0.044 +ATOM 31 CA ALA B 6 18.702 -5.913 -13.913 0.060 +ATOM 32 CB ALA B 6 18.569 -6.154 -13.302 0.058 +ATOM 33 CA ALA B 7 18.670 -9.412 -15.561 0.028 +ATOM 34 CB ALA B 7 18.125 -9.492 -15.975 0.044 +ATOM 35 CA ALA B 8 22.087 -8.755 -17.046 0.043 +ATOM 36 CB ALA B 8 22.398 -8.447 -17.731 0.036 +ATOM 37 CA ALA B 9 24.040 -7.276 -14.191 0.003 +ATOM 38 CB ALA B 9 23.536 -7.619 -13.993 0.009 +ATOM 39 CA ALA B 10 27.532 -5.872 -14.834 0.000 +ATOM 40 CB ALA B 10 27.749 -5.546 -15.441 0.125 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7904.33 ENERGY -2.54316E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.367 0.186 0.526 0.051 +ATOM 3 CA ALA A 2 3.777 -3.786 0.000 0.001 +ATOM 4 CB ALA A 2 3.509 -4.234 0.524 0.023 +ATOM 5 CA ALA A 3 3.327 -3.796 -3.769 0.003 +ATOM 6 CB ALA A 3 2.629 -3.757 -3.936 0.031 +ATOM 7 CA ALA A 4 6.945 -2.785 -4.198 0.005 +ATOM 8 CB ALA A 4 7.232 -2.131 -3.968 0.024 +ATOM 9 CA ALA A 5 7.984 -5.680 -1.914 0.004 +ATOM 10 CB ALA A 5 7.698 -5.752 -1.250 0.010 +ATOM 11 CA ALA A 6 5.438 -7.782 -3.769 0.012 +ATOM 12 CB ALA A 6 4.753 -7.643 -3.742 0.008 +ATOM 13 CA ALA A 7 6.926 -6.702 -7.094 0.007 +ATOM 14 CB ALA A 7 6.772 -6.154 -7.557 0.019 +ATOM 15 CA ALA A 8 10.392 -7.467 -5.709 0.003 +ATOM 16 CB ALA A 8 10.743 -6.911 -5.476 0.004 +ATOM 17 CA ALA A 9 9.222 -10.914 -4.719 0.035 +ATOM 18 CB ALA A 9 8.482 -10.778 -4.523 0.026 +ATOM 19 CA ALA A 10 8.538 -11.852 -8.345 0.057 +ATOM 20 CB ALA A 10 8.151 -11.545 -8.900 0.032 +TER +ATOM 21 CA ALA B 1 12.296 -12.183 -12.873 0.014 +ATOM 22 CB ALA B 1 11.615 -12.059 -13.114 0.077 +ATOM 23 CA ALA B 2 13.244 -8.762 -14.233 0.012 +ATOM 24 CB ALA B 2 13.843 -8.600 -13.991 0.067 +ATOM 25 CA ALA B 3 13.073 -7.442 -17.766 0.044 +ATOM 26 CB ALA B 3 12.348 -7.183 -17.948 0.045 +ATOM 27 CA ALA B 4 15.291 -4.470 -16.914 0.013 +ATOM 28 CB ALA B 4 14.898 -4.016 -16.424 0.041 +ATOM 29 CA ALA B 5 19.036 -3.925 -17.055 0.031 +ATOM 30 CB ALA B 5 19.390 -3.250 -17.456 0.049 +ATOM 31 CA ALA B 6 19.467 -5.512 -13.556 0.031 +ATOM 32 CB ALA B 6 19.124 -4.829 -13.376 0.063 +ATOM 33 CA ALA B 7 18.440 -8.904 -14.991 0.011 +ATOM 34 CB ALA B 7 18.193 -8.709 -15.587 0.251 +ATOM 35 CA ALA B 8 21.601 -8.847 -17.104 0.006 +ATOM 36 CB ALA B 8 21.660 -8.598 -17.801 0.070 +ATOM 37 CA ALA B 9 23.823 -7.681 -14.268 0.020 +ATOM 38 CB ALA B 9 24.186 -8.141 -13.824 0.152 +ATOM 39 CA ALA B 10 25.796 -4.768 -15.382 0.000 +ATOM 40 CB ALA B 10 26.525 -4.658 -15.383 0.223 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7914.33 ENERGY -2.32399E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.209 0.470 0.481 0.043 +ATOM 3 CA ALA A 2 3.869 -3.819 0.000 0.009 +ATOM 4 CB ALA A 2 3.392 -4.242 0.345 0.021 +ATOM 5 CA ALA A 3 2.941 -3.773 -3.684 0.011 +ATOM 6 CB ALA A 3 2.475 -3.468 -4.108 0.080 +ATOM 7 CA ALA A 4 6.549 -3.339 -4.722 0.004 +ATOM 8 CB ALA A 4 6.902 -2.692 -4.541 0.009 +ATOM 9 CA ALA A 5 7.674 -5.644 -1.943 0.004 +ATOM 10 CB ALA A 5 7.586 -5.560 -1.254 0.028 +ATOM 11 CA ALA A 6 5.532 -8.373 -3.471 0.003 +ATOM 12 CB ALA A 6 4.860 -8.607 -3.386 0.005 +ATOM 13 CA ALA A 7 6.999 -7.558 -6.875 0.031 +ATOM 14 CB ALA A 7 6.972 -6.871 -7.204 0.030 +ATOM 15 CA ALA A 8 10.502 -7.850 -5.314 0.016 +ATOM 16 CB ALA A 8 10.710 -7.193 -4.959 0.030 +ATOM 17 CA ALA A 9 9.779 -11.463 -4.243 0.021 +ATOM 18 CB ALA A 9 9.183 -11.769 -3.951 0.054 +ATOM 19 CA ALA A 10 9.000 -12.577 -7.821 0.004 +ATOM 20 CB ALA A 10 8.829 -12.110 -8.431 0.043 +TER +ATOM 21 CA ALA B 1 11.760 -15.173 -10.144 0.034 +ATOM 22 CB ALA B 1 11.034 -15.209 -10.162 0.008 +ATOM 23 CA ALA B 2 13.161 -12.534 -12.471 0.020 +ATOM 24 CB ALA B 2 13.669 -12.035 -12.209 0.018 +ATOM 25 CA ALA B 3 13.858 -12.496 -16.147 0.040 +ATOM 26 CB ALA B 3 13.326 -12.715 -16.618 0.084 +ATOM 27 CA ALA B 4 15.679 -9.126 -16.488 0.003 +ATOM 28 CB ALA B 4 15.515 -9.071 -15.819 0.043 +ATOM 29 CA ALA B 5 19.322 -8.257 -17.198 0.003 +ATOM 30 CB ALA B 5 18.915 -7.762 -17.656 0.159 +ATOM 31 CA ALA B 6 19.402 -7.766 -13.496 0.009 +ATOM 32 CB ALA B 6 19.149 -7.129 -13.241 0.080 +ATOM 33 CA ALA B 7 18.965 -11.443 -13.123 0.037 +ATOM 34 CB ALA B 7 18.566 -11.809 -13.593 0.006 +ATOM 35 CA ALA B 8 21.610 -12.388 -15.814 0.013 +ATOM 36 CB ALA B 8 21.314 -12.050 -16.312 0.009 +ATOM 37 CA ALA B 9 24.329 -11.087 -13.580 0.019 +ATOM 38 CB ALA B 9 24.885 -10.728 -13.243 0.033 +ATOM 39 CA ALA B 10 25.008 -8.036 -15.773 0.000 +ATOM 40 CB ALA B 10 25.196 -7.257 -15.891 0.159 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7924.33 ENERGY -3.56443E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.319 0.406 0.388 0.009 +ATOM 3 CA ALA A 2 3.899 -3.804 0.000 0.006 +ATOM 4 CB ALA A 2 3.470 -4.293 0.277 0.029 +ATOM 5 CA ALA A 3 3.161 -3.701 -3.721 0.018 +ATOM 6 CB ALA A 3 2.630 -3.316 -4.063 0.025 +ATOM 7 CA ALA A 4 6.745 -2.755 -4.557 0.017 +ATOM 8 CB ALA A 4 7.108 -2.160 -4.287 0.050 +ATOM 9 CA ALA A 5 7.828 -5.549 -2.273 0.023 +ATOM 10 CB ALA A 5 7.608 -5.697 -1.558 0.018 +ATOM 11 CA ALA A 6 5.442 -7.744 -4.306 0.033 +ATOM 12 CB ALA A 6 4.662 -7.717 -4.305 0.023 +ATOM 13 CA ALA A 7 6.876 -6.297 -7.502 0.013 +ATOM 14 CB ALA A 7 6.792 -5.622 -7.806 0.039 +ATOM 15 CA ALA A 8 10.408 -6.808 -6.151 0.020 +ATOM 16 CB ALA A 8 10.663 -6.479 -5.611 0.034 +ATOM 17 CA ALA A 9 9.529 -10.356 -5.111 0.019 +ATOM 18 CB ALA A 9 8.922 -10.464 -4.744 0.020 +ATOM 19 CA ALA A 10 9.469 -11.538 -8.715 0.017 +ATOM 20 CB ALA A 10 10.040 -11.383 -9.187 0.011 +TER +ATOM 21 CA ALA B 1 12.682 -15.742 -10.490 0.008 +ATOM 22 CB ALA B 1 12.279 -16.233 -10.885 0.094 +ATOM 23 CA ALA B 2 13.653 -12.660 -12.506 0.017 +ATOM 24 CB ALA B 2 14.239 -12.302 -12.531 0.038 +ATOM 25 CA ALA B 3 15.111 -13.242 -15.928 0.010 +ATOM 26 CB ALA B 3 14.606 -13.473 -16.353 0.008 +ATOM 27 CA ALA B 4 15.532 -9.617 -17.113 0.055 +ATOM 28 CB ALA B 4 14.990 -9.173 -16.816 0.027 +ATOM 29 CA ALA B 5 19.209 -9.047 -17.378 0.037 +ATOM 30 CB ALA B 5 19.528 -8.967 -18.000 0.066 +ATOM 31 CA ALA B 6 19.137 -7.560 -13.917 0.014 +ATOM 32 CB ALA B 6 18.748 -7.357 -13.317 0.088 +ATOM 33 CA ALA B 7 19.600 -10.930 -12.364 0.036 +ATOM 34 CB ALA B 7 19.129 -11.512 -12.489 0.029 +ATOM 35 CA ALA B 8 21.957 -11.817 -15.273 0.015 +ATOM 36 CB ALA B 8 21.411 -12.145 -15.623 0.117 +ATOM 37 CA ALA B 9 23.870 -8.513 -14.872 0.073 +ATOM 38 CB ALA B 9 24.505 -8.691 -14.576 0.089 +ATOM 39 CA ALA B 10 25.679 -8.912 -18.130 0.000 +ATOM 40 CB ALA B 10 26.393 -8.750 -18.276 0.261 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7934.33 ENERGY -2.65291E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.064 0.620 0.355 0.020 +ATOM 3 CA ALA A 2 4.026 -3.782 0.000 0.002 +ATOM 4 CB ALA A 2 3.531 -4.319 0.222 0.016 +ATOM 5 CA ALA A 3 3.249 -3.960 -3.632 0.011 +ATOM 6 CB ALA A 3 2.918 -3.438 -4.052 0.016 +ATOM 7 CA ALA A 4 6.789 -2.969 -4.532 0.007 +ATOM 8 CB ALA A 4 7.230 -2.374 -4.817 0.040 +ATOM 9 CA ALA A 5 8.220 -5.406 -1.975 0.023 +ATOM 10 CB ALA A 5 8.198 -5.298 -1.188 0.030 +ATOM 11 CA ALA A 6 5.900 -8.140 -3.231 0.022 +ATOM 12 CB ALA A 6 5.140 -8.104 -3.203 0.004 +ATOM 13 CA ALA A 7 6.993 -7.370 -6.786 0.003 +ATOM 14 CB ALA A 7 6.991 -6.656 -6.995 0.021 +ATOM 15 CA ALA A 8 10.607 -7.983 -5.771 0.002 +ATOM 16 CB ALA A 8 11.084 -7.632 -5.323 0.010 +ATOM 17 CA ALA A 9 9.668 -10.835 -3.392 0.004 +ATOM 18 CB ALA A 9 9.110 -10.600 -2.973 0.060 +ATOM 19 CA ALA A 10 9.466 -13.405 -6.208 0.018 +ATOM 20 CB ALA A 10 9.907 -13.464 -6.782 0.035 +TER +ATOM 21 CA ALA B 1 13.239 -18.544 -6.122 0.007 +ATOM 22 CB ALA B 1 13.543 -19.153 -6.340 0.022 +ATOM 23 CA ALA B 2 13.967 -16.344 -9.143 0.004 +ATOM 24 CB ALA B 2 14.222 -15.634 -9.284 0.019 +ATOM 25 CA ALA B 3 16.191 -17.319 -12.014 0.020 +ATOM 26 CB ALA B 3 16.230 -18.049 -11.981 0.201 +ATOM 27 CA ALA B 4 15.380 -15.143 -14.953 0.058 +ATOM 28 CB ALA B 4 14.835 -14.678 -15.112 0.122 +ATOM 29 CA ALA B 5 18.712 -13.373 -15.531 0.040 +ATOM 30 CB ALA B 5 18.784 -13.122 -16.270 0.015 +ATOM 31 CA ALA B 6 18.085 -11.081 -12.553 0.019 +ATOM 32 CB ALA B 6 17.820 -11.392 -11.898 0.005 +ATOM 33 CA ALA B 7 20.774 -11.928 -9.991 0.079 +ATOM 34 CB ALA B 7 20.653 -12.273 -9.339 0.101 +ATOM 35 CA ALA B 8 22.530 -14.595 -12.113 0.011 +ATOM 36 CB ALA B 8 22.640 -15.177 -12.565 0.150 +ATOM 37 CA ALA B 9 24.740 -13.289 -14.989 0.043 +ATOM 38 CB ALA B 9 24.850 -12.579 -15.238 0.161 +ATOM 39 CA ALA B 10 27.856 -15.039 -13.838 0.000 +ATOM 40 CB ALA B 10 28.610 -14.990 -13.926 0.288 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7943.27 ENERGY -1.63290E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.112 0.551 0.394 0.026 +ATOM 3 CA ALA A 2 4.086 -3.806 0.000 0.013 +ATOM 4 CB ALA A 2 3.616 -4.271 0.288 0.014 +ATOM 5 CA ALA A 3 2.769 -3.945 -3.579 0.001 +ATOM 6 CB ALA A 3 2.361 -3.521 -3.939 0.004 +ATOM 7 CA ALA A 4 6.272 -3.127 -4.814 0.007 +ATOM 8 CB ALA A 4 6.396 -2.458 -4.960 0.005 +ATOM 9 CA ALA A 5 7.638 -5.317 -2.035 0.008 +ATOM 10 CB ALA A 5 7.575 -5.158 -1.343 0.022 +ATOM 11 CA ALA A 6 5.463 -8.217 -2.989 0.003 +ATOM 12 CB ALA A 6 4.714 -8.168 -3.074 0.011 +ATOM 13 CA ALA A 7 6.848 -7.830 -6.518 0.020 +ATOM 14 CB ALA A 7 6.723 -7.294 -6.941 0.010 +ATOM 15 CA ALA A 8 10.335 -8.278 -5.099 0.002 +ATOM 16 CB ALA A 8 10.871 -7.743 -4.966 0.020 +ATOM 17 CA ALA A 9 8.964 -10.749 -2.535 0.009 +ATOM 18 CB ALA A 9 8.253 -10.748 -2.223 0.021 +ATOM 19 CA ALA A 10 8.468 -13.296 -5.248 0.006 +ATOM 20 CB ALA A 10 8.812 -13.347 -5.931 0.027 +TER +ATOM 21 CA ALA B 1 13.460 -18.881 -4.167 0.003 +ATOM 22 CB ALA B 1 13.978 -19.354 -4.532 0.041 +ATOM 23 CA ALA B 2 13.374 -18.232 -7.921 0.025 +ATOM 24 CB ALA B 2 13.252 -17.525 -8.234 0.062 +ATOM 25 CA ALA B 3 16.326 -19.022 -10.171 0.041 +ATOM 26 CB ALA B 3 16.939 -19.512 -10.059 0.107 +ATOM 27 CA ALA B 4 15.611 -17.212 -13.406 0.024 +ATOM 28 CB ALA B 4 14.860 -17.023 -13.382 0.067 +ATOM 29 CA ALA B 5 17.921 -14.405 -14.639 0.008 +ATOM 30 CB ALA B 5 18.070 -14.207 -15.310 0.003 +ATOM 31 CA ALA B 6 16.894 -12.188 -11.700 0.042 +ATOM 32 CB ALA B 6 16.516 -12.534 -11.200 0.004 +ATOM 33 CA ALA B 7 20.687 -11.573 -11.471 0.051 +ATOM 34 CB ALA B 7 20.823 -11.131 -10.912 0.545 +ATOM 35 CA ALA B 8 21.844 -15.268 -11.589 0.026 +ATOM 36 CB ALA B 8 21.323 -15.807 -12.024 0.070 +ATOM 37 CA ALA B 9 25.243 -16.178 -13.095 0.015 +ATOM 38 CB ALA B 9 25.583 -16.595 -13.629 0.027 +ATOM 39 CA ALA B 10 28.827 -15.214 -12.234 0.000 +ATOM 40 CB ALA B 10 29.456 -15.255 -12.668 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7952.24 ENERGY -1.64878E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.253 0.354 0.460 0.025 +ATOM 3 CA ALA A 2 3.935 -3.768 0.000 0.005 +ATOM 4 CB ALA A 2 3.472 -4.236 0.246 0.023 +ATOM 5 CA ALA A 3 2.858 -3.800 -3.621 0.008 +ATOM 6 CB ALA A 3 2.491 -3.221 -3.992 0.008 +ATOM 7 CA ALA A 4 6.386 -2.865 -4.693 0.002 +ATOM 8 CB ALA A 4 6.685 -2.170 -4.445 0.104 +ATOM 9 CA ALA A 5 7.716 -5.659 -2.499 0.019 +ATOM 10 CB ALA A 5 7.517 -5.703 -1.796 0.026 +ATOM 11 CA ALA A 6 5.341 -8.172 -4.126 0.023 +ATOM 12 CB ALA A 6 4.615 -8.099 -4.142 0.020 +ATOM 13 CA ALA A 7 6.842 -7.456 -7.495 0.003 +ATOM 14 CB ALA A 7 6.537 -7.028 -7.996 0.010 +ATOM 15 CA ALA A 8 10.212 -8.006 -5.915 0.004 +ATOM 16 CB ALA A 8 10.291 -7.363 -5.589 0.023 +ATOM 17 CA ALA A 9 8.808 -11.063 -4.136 0.013 +ATOM 18 CB ALA A 9 8.381 -10.832 -3.568 0.047 +ATOM 19 CA ALA A 10 8.069 -12.889 -7.425 0.010 +ATOM 20 CB ALA A 10 8.395 -12.653 -8.068 0.027 +TER +ATOM 21 CA ALA B 1 13.425 -18.813 -6.869 0.054 +ATOM 22 CB ALA B 1 13.731 -19.453 -7.031 0.015 +ATOM 23 CA ALA B 2 14.515 -17.464 -10.203 0.047 +ATOM 24 CB ALA B 2 14.425 -16.856 -10.616 0.096 +ATOM 25 CA ALA B 3 17.399 -17.766 -12.589 0.021 +ATOM 26 CB ALA B 3 17.523 -18.402 -12.891 0.146 +ATOM 27 CA ALA B 4 15.713 -15.876 -15.430 0.039 +ATOM 28 CB ALA B 4 15.250 -16.418 -15.083 0.014 +ATOM 29 CA ALA B 5 16.388 -12.555 -17.150 0.025 +ATOM 30 CB ALA B 5 16.022 -12.392 -17.796 0.285 +ATOM 31 CA ALA B 6 17.572 -10.265 -14.315 0.056 +ATOM 32 CB ALA B 6 17.790 -10.587 -13.651 0.100 +ATOM 33 CA ALA B 7 21.080 -9.943 -15.642 0.030 +ATOM 34 CB ALA B 7 21.733 -9.648 -15.434 0.119 +ATOM 35 CA ALA B 8 22.260 -12.754 -13.319 0.042 +ATOM 36 CB ALA B 8 22.189 -13.600 -13.165 0.007 +ATOM 37 CA ALA B 9 25.166 -14.233 -15.203 0.009 +ATOM 38 CB ALA B 9 24.968 -13.837 -15.715 0.015 +ATOM 39 CA ALA B 10 28.205 -13.352 -13.131 0.000 +ATOM 40 CB ALA B 10 28.518 -14.095 -12.967 0.027 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7958.94 ENERGY -1.94079E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.136 0.497 0.382 0.006 +ATOM 3 CA ALA A 2 3.832 -3.808 0.000 0.028 +ATOM 4 CB ALA A 2 3.471 -4.237 0.471 0.044 +ATOM 5 CA ALA A 3 2.895 -3.893 -3.662 0.006 +ATOM 6 CB ALA A 3 2.529 -3.341 -3.996 0.027 +ATOM 7 CA ALA A 4 6.493 -3.434 -4.646 0.007 +ATOM 8 CB ALA A 4 6.971 -2.875 -4.698 0.053 +ATOM 9 CA ALA A 5 7.451 -6.068 -2.039 0.038 +ATOM 10 CB ALA A 5 7.258 -6.115 -1.339 0.022 +ATOM 11 CA ALA A 6 4.890 -8.369 -3.595 0.017 +ATOM 12 CB ALA A 6 4.187 -8.213 -3.603 0.066 +ATOM 13 CA ALA A 7 6.210 -7.333 -7.004 0.007 +ATOM 14 CB ALA A 7 6.235 -6.640 -7.344 0.062 +ATOM 15 CA ALA A 8 9.720 -8.271 -5.935 0.030 +ATOM 16 CB ALA A 8 10.057 -7.865 -5.407 0.078 +ATOM 17 CA ALA A 9 8.341 -11.379 -4.256 0.008 +ATOM 18 CB ALA A 9 7.909 -11.405 -3.651 0.007 +ATOM 19 CA ALA A 10 7.935 -12.933 -7.707 0.007 +ATOM 20 CB ALA A 10 8.141 -12.674 -8.356 0.004 +TER +ATOM 21 CA ALA B 1 13.734 -19.149 -7.375 0.020 +ATOM 22 CB ALA B 1 13.288 -19.724 -7.084 0.050 +ATOM 23 CA ALA B 2 15.573 -17.305 -10.187 0.015 +ATOM 24 CB ALA B 2 15.714 -16.626 -9.860 0.104 +ATOM 25 CA ALA B 3 17.690 -17.442 -13.321 0.020 +ATOM 26 CB ALA B 3 18.007 -18.151 -13.272 0.077 +ATOM 27 CA ALA B 4 14.624 -16.423 -15.429 0.008 +ATOM 28 CB ALA B 4 13.989 -16.280 -15.005 0.080 +ATOM 29 CA ALA B 5 16.186 -13.297 -16.951 0.034 +ATOM 30 CB ALA B 5 16.545 -13.182 -17.625 0.051 +ATOM 31 CA ALA B 6 17.148 -9.611 -16.437 0.020 +ATOM 32 CB ALA B 6 16.850 -9.246 -15.857 0.133 +ATOM 33 CA ALA B 7 20.736 -10.877 -16.098 0.047 +ATOM 34 CB ALA B 7 20.918 -10.305 -16.476 0.061 +ATOM 35 CA ALA B 8 22.320 -12.281 -12.939 0.039 +ATOM 36 CB ALA B 8 22.204 -12.613 -12.319 0.066 +ATOM 37 CA ALA B 9 25.290 -13.507 -14.823 0.008 +ATOM 38 CB ALA B 9 25.695 -12.878 -14.877 0.092 +ATOM 39 CA ALA B 10 28.614 -14.680 -13.521 0.000 +ATOM 40 CB ALA B 10 28.381 -15.143 -13.117 0.262 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7968.46 ENERGY -1.82832E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.071 0.341 0.647 0.020 +ATOM 3 CA ALA A 2 3.877 -3.815 0.000 0.005 +ATOM 4 CB ALA A 2 3.303 -4.170 0.309 0.003 +ATOM 5 CA ALA A 3 3.196 -3.955 -3.739 0.004 +ATOM 6 CB ALA A 3 2.961 -3.421 -4.113 0.012 +ATOM 7 CA ALA A 4 6.839 -3.669 -4.538 0.004 +ATOM 8 CB ALA A 4 7.236 -3.164 -4.310 0.010 +ATOM 9 CA ALA A 5 7.493 -6.599 -2.209 0.010 +ATOM 10 CB ALA A 5 7.465 -6.226 -1.560 0.006 +ATOM 11 CA ALA A 6 4.587 -8.548 -3.726 0.010 +ATOM 12 CB ALA A 6 4.034 -8.092 -3.424 0.021 +ATOM 13 CA ALA A 7 5.819 -7.416 -7.151 0.009 +ATOM 14 CB ALA A 7 5.799 -6.734 -7.377 0.011 +ATOM 15 CA ALA A 8 9.279 -8.504 -6.127 0.021 +ATOM 16 CB ALA A 8 9.658 -8.235 -5.516 0.016 +ATOM 17 CA ALA A 9 7.981 -11.808 -4.936 0.006 +ATOM 18 CB ALA A 9 7.576 -11.925 -4.341 0.036 +ATOM 19 CA ALA A 10 7.886 -13.202 -8.488 0.011 +ATOM 20 CB ALA A 10 8.113 -12.827 -9.071 0.018 +TER +ATOM 21 CA ALA B 1 14.789 -18.261 -9.510 0.024 +ATOM 22 CB ALA B 1 14.684 -18.635 -10.152 0.018 +ATOM 23 CA ALA B 2 16.832 -15.592 -11.292 0.003 +ATOM 24 CB ALA B 2 16.917 -15.376 -10.577 0.260 +ATOM 25 CA ALA B 3 16.521 -17.805 -14.315 0.001 +ATOM 26 CB ALA B 3 16.051 -18.385 -14.252 0.049 +ATOM 27 CA ALA B 4 14.912 -15.089 -16.337 0.018 +ATOM 28 CB ALA B 4 14.779 -14.494 -15.996 0.023 +ATOM 29 CA ALA B 5 15.966 -13.375 -19.436 0.027 +ATOM 30 CB ALA B 5 15.669 -13.350 -20.082 0.136 +ATOM 31 CA ALA B 6 16.894 -9.961 -18.053 0.038 +ATOM 32 CB ALA B 6 16.680 -9.777 -17.366 0.085 +ATOM 33 CA ALA B 7 20.609 -9.640 -17.248 0.016 +ATOM 34 CB ALA B 7 20.479 -8.863 -17.217 0.083 +ATOM 35 CA ALA B 8 22.644 -11.200 -14.475 0.016 +ATOM 36 CB ALA B 8 22.326 -11.909 -14.401 0.124 +ATOM 37 CA ALA B 9 26.317 -11.838 -13.770 0.023 +ATOM 38 CB ALA B 9 26.670 -12.114 -13.065 0.196 +ATOM 39 CA ALA B 10 28.898 -14.470 -14.690 0.000 +ATOM 40 CB ALA B 10 29.439 -14.746 -15.192 0.213 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7978.46 ENERGY -1.75488E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.257 0.315 0.479 0.203 +ATOM 3 CA ALA A 2 3.993 -3.790 0.000 0.043 +ATOM 4 CB ALA A 2 3.788 -4.467 0.384 0.046 +ATOM 5 CA ALA A 3 2.780 -3.955 -3.622 0.013 +ATOM 6 CB ALA A 3 2.465 -3.393 -3.956 0.126 +ATOM 7 CA ALA A 4 6.400 -3.729 -4.860 0.004 +ATOM 8 CB ALA A 4 6.853 -3.185 -4.792 0.033 +ATOM 9 CA ALA A 5 7.193 -6.598 -2.513 0.019 +ATOM 10 CB ALA A 5 7.213 -6.525 -1.781 0.025 +ATOM 11 CA ALA A 6 4.360 -8.553 -4.157 0.008 +ATOM 12 CB ALA A 6 3.948 -8.206 -3.745 0.011 +ATOM 13 CA ALA A 7 5.966 -7.893 -7.461 0.003 +ATOM 14 CB ALA A 7 6.149 -7.248 -7.766 0.042 +ATOM 15 CA ALA A 8 9.099 -9.422 -6.019 0.009 +ATOM 16 CB ALA A 8 9.779 -9.270 -5.666 0.009 +ATOM 17 CA ALA A 9 7.147 -12.532 -4.968 0.011 +ATOM 18 CB ALA A 9 6.499 -12.576 -4.501 0.059 +ATOM 19 CA ALA A 10 8.001 -14.224 -8.263 0.020 +ATOM 20 CB ALA A 10 8.225 -13.855 -8.902 0.041 +TER +ATOM 21 CA ALA B 1 15.229 -17.933 -10.243 0.027 +ATOM 22 CB ALA B 1 15.072 -18.618 -10.649 0.005 +ATOM 23 CA ALA B 2 16.926 -15.457 -12.595 0.034 +ATOM 24 CB ALA B 2 17.222 -15.157 -11.966 0.082 +ATOM 25 CA ALA B 3 16.479 -17.369 -15.878 0.012 +ATOM 26 CB ALA B 3 16.276 -18.058 -16.023 0.141 +ATOM 27 CA ALA B 4 14.343 -14.596 -17.449 0.006 +ATOM 28 CB ALA B 4 14.079 -14.080 -17.009 0.026 +ATOM 29 CA ALA B 5 15.552 -12.946 -20.624 0.037 +ATOM 30 CB ALA B 5 15.436 -12.727 -21.330 0.016 +ATOM 31 CA ALA B 6 17.852 -10.385 -18.908 0.012 +ATOM 32 CB ALA B 6 17.242 -10.189 -18.496 0.032 +ATOM 33 CA ALA B 7 21.660 -9.840 -18.656 0.004 +ATOM 34 CB ALA B 7 22.181 -9.221 -18.526 0.065 +ATOM 35 CA ALA B 8 22.429 -12.345 -15.913 0.038 +ATOM 36 CB ALA B 8 22.558 -13.058 -16.162 0.021 +ATOM 37 CA ALA B 9 25.332 -10.987 -13.997 0.022 +ATOM 38 CB ALA B 9 25.201 -10.514 -13.369 0.007 +ATOM 39 CA ALA B 10 29.105 -11.971 -14.138 0.000 +ATOM 40 CB ALA B 10 29.742 -11.580 -14.412 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7986.90 ENERGY -9.16257E+00 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.193 0.260 0.499 0.050 +ATOM 3 CA ALA A 2 4.212 -3.800 0.000 0.020 +ATOM 4 CB ALA A 2 3.766 -4.414 0.057 0.081 +ATOM 5 CA ALA A 3 3.347 -3.866 -3.687 0.000 +ATOM 6 CB ALA A 3 3.278 -3.290 -4.138 0.007 +ATOM 7 CA ALA A 4 6.898 -4.743 -4.678 0.019 +ATOM 8 CB ALA A 4 7.410 -4.357 -5.007 0.004 +ATOM 9 CA ALA A 5 7.163 -7.279 -1.853 0.016 +ATOM 10 CB ALA A 5 7.703 -6.953 -1.432 0.079 +ATOM 11 CA ALA A 6 3.955 -8.792 -3.181 0.007 +ATOM 12 CB ALA A 6 3.573 -8.096 -3.261 0.004 +ATOM 13 CA ALA A 7 5.625 -9.671 -6.494 0.002 +ATOM 14 CB ALA A 7 5.433 -9.224 -6.974 0.012 +ATOM 15 CA ALA A 8 8.902 -10.396 -4.720 0.011 +ATOM 16 CB ALA A 8 9.171 -9.909 -4.292 0.031 +ATOM 17 CA ALA A 9 7.203 -12.908 -2.556 0.018 +ATOM 18 CB ALA A 9 6.544 -12.632 -2.339 0.031 +ATOM 19 CA ALA A 10 7.177 -15.351 -5.488 0.001 +ATOM 20 CB ALA A 10 7.215 -15.172 -6.160 0.103 +TER +ATOM 21 CA ALA B 1 14.150 -20.025 -5.654 0.037 +ATOM 22 CB ALA B 1 13.766 -20.621 -5.674 0.047 +ATOM 23 CA ALA B 2 16.101 -18.195 -8.326 0.004 +ATOM 24 CB ALA B 2 16.643 -17.934 -8.751 0.029 +ATOM 25 CA ALA B 3 15.744 -21.175 -10.811 0.010 +ATOM 26 CB ALA B 3 15.575 -21.933 -10.683 0.005 +ATOM 27 CA ALA B 4 14.857 -18.790 -13.610 0.017 +ATOM 28 CB ALA B 4 15.093 -18.157 -13.361 0.052 +ATOM 29 CA ALA B 5 16.461 -17.745 -16.915 0.048 +ATOM 30 CB ALA B 5 16.221 -17.540 -17.594 0.176 +ATOM 31 CA ALA B 6 16.985 -13.988 -17.441 0.012 +ATOM 32 CB ALA B 6 16.368 -13.582 -17.163 0.056 +ATOM 33 CA ALA B 7 20.622 -14.432 -16.541 0.018 +ATOM 34 CB ALA B 7 21.000 -14.111 -17.123 0.103 +ATOM 35 CA ALA B 8 22.762 -15.035 -13.474 0.026 +ATOM 36 CB ALA B 8 23.159 -15.541 -13.188 0.129 +ATOM 37 CA ALA B 9 25.539 -13.402 -11.676 0.017 +ATOM 38 CB ALA B 9 25.820 -13.478 -10.995 0.049 +ATOM 39 CA ALA B 10 29.371 -13.503 -11.677 0.000 +ATOM 40 CB ALA B 10 29.743 -13.320 -12.315 0.099 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 7996.90 ENERGY -1.67343E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.187 0.269 0.611 0.034 +ATOM 3 CA ALA A 2 3.979 -3.786 0.000 0.005 +ATOM 4 CB ALA A 2 3.638 -3.999 0.653 0.067 +ATOM 5 CA ALA A 3 3.127 -3.947 -3.700 0.004 +ATOM 6 CB ALA A 3 3.002 -3.362 -4.138 0.018 +ATOM 7 CA ALA A 4 6.711 -4.701 -4.598 0.010 +ATOM 8 CB ALA A 4 7.335 -4.322 -4.853 0.039 +ATOM 9 CA ALA A 5 6.743 -7.185 -1.676 0.004 +ATOM 10 CB ALA A 5 7.187 -6.636 -1.302 0.014 +ATOM 11 CA ALA A 6 3.701 -8.740 -3.267 0.010 +ATOM 12 CB ALA A 6 3.153 -8.343 -3.465 0.029 +ATOM 13 CA ALA A 7 5.471 -8.799 -6.554 0.018 +ATOM 14 CB ALA A 7 5.675 -8.207 -6.914 0.014 +ATOM 15 CA ALA A 8 8.588 -10.154 -4.958 0.007 +ATOM 16 CB ALA A 8 8.628 -9.467 -4.641 0.021 +ATOM 17 CA ALA A 9 6.515 -12.530 -2.856 0.027 +ATOM 18 CB ALA A 9 5.847 -12.410 -2.526 0.030 +ATOM 19 CA ALA A 10 6.466 -15.316 -5.417 0.012 +ATOM 20 CB ALA A 10 6.843 -15.328 -6.059 0.027 +TER +ATOM 21 CA ALA B 1 12.145 -19.742 -6.024 0.038 +ATOM 22 CB ALA B 1 11.875 -20.086 -6.571 0.135 +ATOM 23 CA ALA B 2 14.774 -17.856 -8.017 0.001 +ATOM 24 CB ALA B 2 15.354 -17.511 -7.894 0.028 +ATOM 25 CA ALA B 3 15.441 -20.868 -10.315 0.016 +ATOM 26 CB ALA B 3 15.279 -21.547 -10.085 0.027 +ATOM 27 CA ALA B 4 13.821 -19.121 -13.231 0.043 +ATOM 28 CB ALA B 4 13.750 -18.355 -13.401 0.003 +ATOM 29 CA ALA B 5 16.231 -18.269 -16.074 0.041 +ATOM 30 CB ALA B 5 16.197 -18.622 -16.753 0.018 +ATOM 31 CA ALA B 6 17.437 -14.738 -16.373 0.031 +ATOM 32 CB ALA B 6 17.213 -14.352 -15.699 0.129 +ATOM 33 CA ALA B 7 20.475 -12.394 -16.670 0.012 +ATOM 34 CB ALA B 7 20.310 -11.721 -16.532 0.219 +ATOM 35 CA ALA B 8 22.241 -13.399 -13.491 0.102 +ATOM 36 CB ALA B 8 22.596 -14.014 -13.521 0.085 +ATOM 37 CA ALA B 9 25.044 -11.047 -12.568 0.027 +ATOM 38 CB ALA B 9 24.945 -10.535 -11.999 0.006 +ATOM 39 CA ALA B 10 27.812 -13.562 -12.958 0.000 +ATOM 40 CB ALA B 10 28.269 -14.219 -12.867 0.040 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8006.90 ENERGY -2.83903E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.362 0.372 0.362 0.041 +ATOM 3 CA ALA A 2 3.834 -3.779 0.000 0.021 +ATOM 4 CB ALA A 2 3.588 -4.427 0.307 0.046 +ATOM 5 CA ALA A 3 3.246 -3.814 -3.695 0.018 +ATOM 6 CB ALA A 3 2.969 -3.249 -4.054 0.041 +ATOM 7 CA ALA A 4 6.954 -4.143 -4.462 0.002 +ATOM 8 CB ALA A 4 7.424 -3.596 -4.408 0.011 +ATOM 9 CA ALA A 5 7.239 -6.855 -1.843 0.032 +ATOM 10 CB ALA A 5 7.296 -7.053 -1.089 0.057 +ATOM 11 CA ALA A 6 4.204 -8.481 -3.380 0.009 +ATOM 12 CB ALA A 6 3.514 -8.195 -3.425 0.062 +ATOM 13 CA ALA A 7 5.766 -8.081 -6.843 0.002 +ATOM 14 CB ALA A 7 5.904 -7.439 -7.197 0.015 +ATOM 15 CA ALA A 8 8.866 -9.890 -5.654 0.015 +ATOM 16 CB ALA A 8 9.374 -10.049 -5.079 0.040 +ATOM 17 CA ALA A 9 6.754 -12.731 -4.131 0.027 +ATOM 18 CB ALA A 9 6.074 -12.605 -4.143 0.030 +ATOM 19 CA ALA A 10 6.987 -14.950 -7.243 0.015 +ATOM 20 CB ALA A 10 7.317 -14.834 -7.911 0.071 +TER +ATOM 21 CA ALA B 1 10.969 -18.280 -9.147 0.014 +ATOM 22 CB ALA B 1 10.802 -18.220 -9.903 0.019 +ATOM 23 CA ALA B 2 14.244 -16.600 -9.991 0.019 +ATOM 24 CB ALA B 2 14.742 -16.106 -9.819 0.016 +ATOM 25 CA ALA B 3 15.349 -19.565 -12.201 0.030 +ATOM 26 CB ALA B 3 15.159 -20.231 -11.925 0.046 +ATOM 27 CA ALA B 4 14.117 -17.858 -15.428 0.010 +ATOM 28 CB ALA B 4 13.685 -17.294 -15.160 0.037 +ATOM 29 CA ALA B 5 16.958 -16.626 -17.658 0.022 +ATOM 30 CB ALA B 5 16.886 -16.514 -18.389 0.014 +ATOM 31 CA ALA B 6 17.345 -13.291 -15.849 0.019 +ATOM 32 CB ALA B 6 17.146 -13.182 -15.145 0.014 +ATOM 33 CA ALA B 7 20.044 -10.892 -16.997 0.035 +ATOM 34 CB ALA B 7 19.589 -11.028 -17.577 0.087 +ATOM 35 CA ALA B 8 22.043 -8.486 -14.747 0.078 +ATOM 36 CB ALA B 8 21.742 -8.757 -14.203 0.167 +ATOM 37 CA ALA B 9 25.690 -9.138 -15.245 0.031 +ATOM 38 CB ALA B 9 25.868 -8.652 -15.817 0.382 +ATOM 39 CA ALA B 10 28.121 -10.749 -12.822 0.000 +ATOM 40 CB ALA B 10 27.871 -11.254 -12.348 0.141 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8016.90 ENERGY -2.45472E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.024 +ATOM 2 CB ALA A 1 4.315 0.216 0.514 0.007 +ATOM 3 CA ALA A 2 3.939 -3.830 0.000 0.024 +ATOM 4 CB ALA A 2 3.580 -4.488 -0.061 0.016 +ATOM 5 CA ALA A 3 3.119 -3.702 -3.706 0.014 +ATOM 6 CB ALA A 3 2.869 -3.090 -4.021 0.001 +ATOM 7 CA ALA A 4 6.855 -3.852 -4.368 0.019 +ATOM 8 CB ALA A 4 7.382 -3.327 -4.123 0.028 +ATOM 9 CA ALA A 5 7.082 -6.753 -1.954 0.015 +ATOM 10 CB ALA A 5 7.058 -7.107 -1.264 0.019 +ATOM 11 CA ALA A 6 4.280 -8.518 -3.862 0.008 +ATOM 12 CB ALA A 6 3.602 -8.220 -3.926 0.030 +ATOM 13 CA ALA A 7 5.917 -7.765 -7.196 0.010 +ATOM 14 CB ALA A 7 5.968 -7.086 -7.505 0.012 +ATOM 15 CA ALA A 8 9.118 -9.428 -5.881 0.016 +ATOM 16 CB ALA A 8 9.347 -9.455 -5.154 0.051 +ATOM 17 CA ALA A 9 7.412 -12.751 -5.457 0.006 +ATOM 18 CB ALA A 9 6.828 -12.389 -5.172 0.035 +ATOM 19 CA ALA A 10 6.636 -13.124 -9.155 0.028 +ATOM 20 CB ALA A 10 7.124 -12.877 -9.681 0.016 +TER +ATOM 21 CA ALA B 1 10.360 -17.139 -11.858 0.022 +ATOM 22 CB ALA B 1 10.185 -17.514 -12.451 0.040 +ATOM 23 CA ALA B 2 13.520 -14.983 -11.857 0.014 +ATOM 24 CB ALA B 2 14.033 -14.764 -11.425 0.054 +ATOM 25 CA ALA B 3 15.099 -17.488 -14.287 0.010 +ATOM 26 CB ALA B 3 14.968 -18.245 -14.256 0.017 +ATOM 27 CA ALA B 4 13.364 -15.666 -17.141 0.046 +ATOM 28 CB ALA B 4 12.670 -15.409 -16.842 0.040 +ATOM 29 CA ALA B 5 16.602 -13.927 -18.262 0.048 +ATOM 30 CB ALA B 5 16.664 -13.506 -18.948 0.118 +ATOM 31 CA ALA B 6 17.828 -11.244 -15.821 0.029 +ATOM 32 CB ALA B 6 18.100 -11.661 -15.310 0.083 +ATOM 33 CA ALA B 7 20.379 -8.971 -17.539 0.064 +ATOM 34 CB ALA B 7 19.826 -8.971 -18.062 0.048 +ATOM 35 CA ALA B 8 22.069 -5.756 -16.423 0.019 +ATOM 36 CB ALA B 8 21.479 -5.554 -16.051 0.225 +ATOM 37 CA ALA B 9 25.436 -7.337 -15.834 0.087 +ATOM 38 CB ALA B 9 26.045 -7.430 -16.285 0.155 +ATOM 39 CA ALA B 10 26.667 -5.092 -13.132 0.000 +ATOM 40 CB ALA B 10 26.618 -4.528 -12.585 0.213 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8025.54 ENERGY -2.58672E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.324 0.456 0.204 0.032 +ATOM 3 CA ALA A 2 3.836 -3.852 0.000 0.011 +ATOM 4 CB ALA A 2 3.590 -3.978 0.659 0.010 +ATOM 5 CA ALA A 3 3.294 -4.064 -3.720 0.010 +ATOM 6 CB ALA A 3 2.932 -3.591 -4.132 0.004 +ATOM 7 CA ALA A 4 7.017 -4.308 -4.325 0.005 +ATOM 8 CB ALA A 4 7.627 -4.014 -4.053 0.052 +ATOM 9 CA ALA A 5 7.037 -6.918 -1.528 0.005 +ATOM 10 CB ALA A 5 6.811 -6.846 -0.806 0.014 +ATOM 11 CA ALA A 6 4.464 -8.888 -3.409 0.004 +ATOM 12 CB ALA A 6 3.781 -8.658 -3.552 0.044 +ATOM 13 CA ALA A 7 6.332 -8.051 -6.613 0.023 +ATOM 14 CB ALA A 7 6.170 -7.301 -6.778 0.007 +ATOM 15 CA ALA A 8 9.444 -9.612 -5.169 0.005 +ATOM 16 CB ALA A 8 9.537 -9.055 -4.679 0.017 +ATOM 17 CA ALA A 9 7.596 -12.897 -4.629 0.002 +ATOM 18 CB ALA A 9 6.922 -12.850 -4.258 0.098 +ATOM 19 CA ALA A 10 5.991 -12.804 -8.037 0.005 +ATOM 20 CB ALA A 10 6.260 -12.529 -8.691 0.065 +TER +ATOM 21 CA ALA B 1 9.732 -17.447 -11.093 0.005 +ATOM 22 CB ALA B 1 9.663 -17.834 -11.753 0.052 +ATOM 23 CA ALA B 2 13.158 -16.001 -10.351 0.009 +ATOM 24 CB ALA B 2 13.373 -15.789 -9.647 0.045 +ATOM 25 CA ALA B 3 14.759 -18.434 -12.770 0.007 +ATOM 26 CB ALA B 3 14.742 -19.214 -12.705 0.030 +ATOM 27 CA ALA B 4 13.507 -16.690 -15.916 0.038 +ATOM 28 CB ALA B 4 12.842 -16.447 -16.212 0.051 +ATOM 29 CA ALA B 5 16.268 -14.174 -16.379 0.029 +ATOM 30 CB ALA B 5 16.008 -13.611 -16.821 0.006 +ATOM 31 CA ALA B 6 18.071 -11.196 -14.913 0.016 +ATOM 32 CB ALA B 6 18.443 -10.988 -14.318 0.100 +ATOM 33 CA ALA B 7 20.708 -11.070 -17.642 0.049 +ATOM 34 CB ALA B 7 20.225 -11.548 -17.863 0.065 +ATOM 35 CA ALA B 8 22.103 -7.762 -16.443 0.023 +ATOM 36 CB ALA B 8 21.557 -7.292 -16.261 0.011 +ATOM 37 CA ALA B 9 24.933 -7.026 -14.065 0.028 +ATOM 38 CB ALA B 9 25.270 -7.551 -13.660 0.129 +ATOM 39 CA ALA B 10 26.172 -3.489 -13.957 0.000 +ATOM 40 CB ALA B 10 25.753 -3.087 -13.546 0.489 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8033.71 ENERGY -1.74823E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.202 0.267 0.572 0.008 +ATOM 3 CA ALA A 2 3.904 -3.779 0.000 0.012 +ATOM 4 CB ALA A 2 3.362 -4.245 0.278 0.011 +ATOM 5 CA ALA A 3 3.840 -3.732 -3.816 0.014 +ATOM 6 CB ALA A 3 3.344 -3.307 -4.215 0.022 +ATOM 7 CA ALA A 4 7.597 -3.596 -3.985 0.003 +ATOM 8 CB ALA A 4 7.995 -2.998 -4.084 0.021 +ATOM 9 CA ALA A 5 7.724 -7.033 -2.394 0.007 +ATOM 10 CB ALA A 5 7.614 -7.195 -1.692 0.035 +ATOM 11 CA ALA A 6 4.634 -8.102 -4.255 0.003 +ATOM 12 CB ALA A 6 4.122 -7.662 -4.027 0.008 +ATOM 13 CA ALA A 7 6.408 -7.035 -7.489 0.008 +ATOM 14 CB ALA A 7 6.293 -6.289 -7.546 0.029 +ATOM 15 CA ALA A 8 9.576 -8.807 -6.408 0.002 +ATOM 16 CB ALA A 8 10.069 -8.419 -6.067 0.040 +ATOM 17 CA ALA A 9 7.635 -11.966 -5.594 0.002 +ATOM 18 CB ALA A 9 7.060 -11.961 -5.168 0.066 +ATOM 19 CA ALA A 10 5.627 -11.659 -8.854 0.006 +ATOM 20 CB ALA A 10 5.759 -11.146 -9.337 0.007 +TER +ATOM 21 CA ALA B 1 9.562 -15.518 -12.751 0.018 +ATOM 22 CB ALA B 1 9.860 -15.481 -13.459 0.016 +ATOM 23 CA ALA B 2 13.162 -14.955 -11.477 0.001 +ATOM 24 CB ALA B 2 13.560 -15.030 -10.877 0.046 +ATOM 25 CA ALA B 3 14.510 -16.488 -14.696 0.009 +ATOM 26 CB ALA B 3 14.069 -16.931 -15.131 0.064 +ATOM 27 CA ALA B 4 13.569 -13.287 -16.629 0.010 +ATOM 28 CB ALA B 4 13.066 -13.194 -16.050 0.022 +ATOM 29 CA ALA B 5 17.042 -12.392 -17.876 0.018 +ATOM 30 CB ALA B 5 17.381 -12.080 -18.449 0.040 +ATOM 31 CA ALA B 6 18.178 -9.031 -16.381 0.044 +ATOM 32 CB ALA B 6 18.139 -8.892 -15.702 0.027 +ATOM 33 CA ALA B 7 21.875 -9.494 -17.103 0.044 +ATOM 34 CB ALA B 7 22.351 -9.630 -17.665 0.162 +ATOM 35 CA ALA B 8 22.406 -5.843 -16.547 0.112 +ATOM 36 CB ALA B 8 21.942 -5.291 -16.531 0.021 +ATOM 37 CA ALA B 9 24.299 -4.159 -13.688 0.087 +ATOM 38 CB ALA B 9 24.687 -4.407 -13.103 0.092 +ATOM 39 CA ALA B 10 24.165 -1.394 -16.476 0.000 +ATOM 40 CB ALA B 10 23.994 -1.008 -15.941 0.066 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8043.71 ENERGY -2.04783E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.208 0.154 0.583 0.068 +ATOM 3 CA ALA A 2 3.895 -3.806 0.000 0.020 +ATOM 4 CB ALA A 2 3.349 -4.263 0.219 0.007 +ATOM 5 CA ALA A 3 3.259 -3.643 -3.739 0.003 +ATOM 6 CB ALA A 3 2.934 -3.054 -4.100 0.003 +ATOM 7 CA ALA A 4 7.020 -3.901 -4.404 0.026 +ATOM 8 CB ALA A 4 7.548 -3.436 -4.632 0.032 +ATOM 9 CA ALA A 5 7.258 -6.729 -1.949 0.005 +ATOM 10 CB ALA A 5 6.950 -6.425 -1.388 0.006 +ATOM 11 CA ALA A 6 4.216 -8.299 -3.688 0.014 +ATOM 12 CB ALA A 6 3.525 -8.059 -3.628 0.039 +ATOM 13 CA ALA A 7 5.771 -7.700 -7.103 0.010 +ATOM 14 CB ALA A 7 6.068 -7.073 -7.315 0.069 +ATOM 15 CA ALA A 8 8.768 -9.764 -6.110 0.006 +ATOM 16 CB ALA A 8 9.309 -9.338 -5.838 0.002 +ATOM 17 CA ALA A 9 6.569 -12.300 -4.355 0.005 +ATOM 18 CB ALA A 9 6.072 -12.149 -3.810 0.031 +ATOM 19 CA ALA A 10 4.913 -13.444 -7.562 0.013 +ATOM 20 CB ALA A 10 4.509 -13.037 -8.027 0.027 +TER +ATOM 21 CA ALA B 1 8.895 -16.366 -9.917 0.001 +ATOM 22 CB ALA B 1 8.621 -16.004 -10.484 0.010 +ATOM 23 CA ALA B 2 12.723 -16.337 -9.774 0.017 +ATOM 24 CB ALA B 2 13.135 -16.391 -9.167 0.005 +ATOM 25 CA ALA B 3 12.827 -18.450 -12.991 0.006 +ATOM 26 CB ALA B 3 12.237 -18.785 -13.188 0.093 +ATOM 27 CA ALA B 4 12.800 -15.258 -15.151 0.004 +ATOM 28 CB ALA B 4 12.486 -14.774 -14.651 0.044 +ATOM 29 CA ALA B 5 16.484 -15.403 -15.632 0.033 +ATOM 30 CB ALA B 5 16.505 -15.935 -16.130 0.079 +ATOM 31 CA ALA B 6 18.863 -12.460 -15.229 0.054 +ATOM 32 CB ALA B 6 18.483 -11.852 -15.193 0.050 +ATOM 33 CA ALA B 7 22.255 -11.275 -14.124 0.078 +ATOM 34 CB ALA B 7 22.929 -11.468 -13.879 0.141 +ATOM 35 CA ALA B 8 22.265 -7.713 -15.560 0.029 +ATOM 36 CB ALA B 8 21.576 -7.612 -15.949 0.062 +ATOM 37 CA ALA B 9 22.257 -4.013 -14.672 0.116 +ATOM 38 CB ALA B 9 22.936 -3.863 -14.465 0.108 +ATOM 39 CA ALA B 10 23.418 -2.872 -18.170 0.000 +ATOM 40 CB ALA B 10 23.953 -3.411 -18.056 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8053.71 ENERGY -2.87443E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.252 0.226 0.536 0.003 +ATOM 3 CA ALA A 2 3.949 -3.755 0.000 0.026 +ATOM 4 CB ALA A 2 3.674 -4.228 0.504 0.023 +ATOM 5 CA ALA A 3 2.551 -4.077 -3.545 0.001 +ATOM 6 CB ALA A 3 2.301 -3.530 -3.984 0.023 +ATOM 7 CA ALA A 4 5.994 -4.880 -4.836 0.001 +ATOM 8 CB ALA A 4 6.542 -4.412 -4.769 0.011 +ATOM 9 CA ALA A 5 6.588 -7.083 -1.840 0.005 +ATOM 10 CB ALA A 5 6.496 -6.801 -1.160 0.009 +ATOM 11 CA ALA A 6 3.208 -8.682 -2.551 0.016 +ATOM 12 CB ALA A 6 2.556 -8.317 -2.618 0.036 +ATOM 13 CA ALA A 7 4.501 -9.677 -6.003 0.001 +ATOM 14 CB ALA A 7 4.533 -9.216 -6.540 0.015 +ATOM 15 CA ALA A 8 7.596 -11.058 -4.213 0.033 +ATOM 16 CB ALA A 8 8.007 -10.605 -3.777 0.053 +ATOM 17 CA ALA A 9 5.270 -13.021 -1.936 0.003 +ATOM 18 CB ALA A 9 4.681 -12.745 -1.624 0.034 +ATOM 19 CA ALA A 10 4.729 -15.529 -4.716 0.014 +ATOM 20 CB ALA A 10 4.432 -15.354 -5.393 0.012 +TER +ATOM 21 CA ALA B 1 8.653 -17.582 -6.202 0.011 +ATOM 22 CB ALA B 1 8.414 -17.231 -6.787 0.063 +ATOM 23 CA ALA B 2 12.364 -18.260 -6.882 0.015 +ATOM 24 CB ALA B 2 12.886 -18.574 -6.420 0.003 +ATOM 25 CA ALA B 3 11.683 -21.048 -9.381 0.036 +ATOM 26 CB ALA B 3 11.015 -21.306 -9.551 0.096 +ATOM 27 CA ALA B 4 13.544 -19.262 -12.232 0.045 +ATOM 28 CB ALA B 4 13.746 -18.741 -12.746 0.110 +ATOM 29 CA ALA B 5 15.928 -17.766 -9.782 0.078 +ATOM 30 CB ALA B 5 16.292 -18.251 -9.204 0.149 +ATOM 31 CA ALA B 6 17.792 -14.978 -11.782 0.009 +ATOM 32 CB ALA B 6 17.203 -14.830 -12.196 0.019 +ATOM 33 CA ALA B 7 20.566 -12.639 -10.955 0.008 +ATOM 34 CB ALA B 7 21.278 -12.742 -10.785 0.083 +ATOM 35 CA ALA B 8 21.817 -12.460 -14.490 0.027 +ATOM 36 CB ALA B 8 21.833 -13.097 -14.869 0.032 +ATOM 37 CA ALA B 9 20.745 -9.396 -16.396 0.048 +ATOM 38 CB ALA B 9 20.125 -9.031 -16.213 0.206 +ATOM 39 CA ALA B 10 23.068 -6.457 -16.960 0.000 +ATOM 40 CB ALA B 10 23.336 -5.897 -16.504 0.178 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8063.71 ENERGY -1.40729E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.211 0.189 0.601 0.011 +ATOM 3 CA ALA A 2 3.972 -3.824 0.000 0.018 +ATOM 4 CB ALA A 2 3.833 -4.296 0.563 0.027 +ATOM 5 CA ALA A 3 2.442 -3.984 -3.513 0.005 +ATOM 6 CB ALA A 3 2.088 -3.434 -3.821 0.008 +ATOM 7 CA ALA A 4 5.775 -5.145 -4.839 0.004 +ATOM 8 CB ALA A 4 6.462 -4.904 -4.995 0.007 +ATOM 9 CA ALA A 5 6.140 -7.859 -2.277 0.002 +ATOM 10 CB ALA A 5 6.047 -7.814 -1.513 0.017 +ATOM 11 CA ALA A 6 2.734 -9.156 -3.177 0.020 +ATOM 12 CB ALA A 6 2.022 -8.986 -3.077 0.033 +ATOM 13 CA ALA A 7 3.749 -9.299 -6.800 0.002 +ATOM 14 CB ALA A 7 3.924 -8.683 -7.171 0.013 +ATOM 15 CA ALA A 8 6.949 -11.031 -5.712 0.020 +ATOM 16 CB ALA A 8 7.542 -10.739 -5.426 0.007 +ATOM 17 CA ALA A 9 5.091 -13.218 -3.202 0.004 +ATOM 18 CB ALA A 9 4.418 -13.071 -2.925 0.046 +ATOM 19 CA ALA A 10 5.000 -16.113 -5.686 0.010 +ATOM 20 CB ALA A 10 4.529 -16.411 -6.133 0.012 +TER +ATOM 21 CA ALA B 1 8.708 -17.335 -9.295 0.009 +ATOM 22 CB ALA B 1 8.481 -17.269 -10.035 0.036 +ATOM 23 CA ALA B 2 12.116 -18.639 -8.286 0.008 +ATOM 24 CB ALA B 2 12.193 -19.097 -7.756 0.020 +ATOM 25 CA ALA B 3 12.167 -20.666 -11.539 0.018 +ATOM 26 CB ALA B 3 11.455 -20.908 -11.791 0.077 +ATOM 27 CA ALA B 4 14.899 -18.263 -12.872 0.003 +ATOM 28 CB ALA B 4 15.065 -18.234 -13.643 0.041 +ATOM 29 CA ALA B 5 15.037 -14.773 -11.492 0.030 +ATOM 30 CB ALA B 5 14.665 -14.890 -10.822 0.067 +ATOM 31 CA ALA B 6 18.618 -14.144 -12.795 0.010 +ATOM 32 CB ALA B 6 18.966 -14.690 -13.258 0.067 +ATOM 33 CA ALA B 7 18.775 -10.405 -13.572 0.022 +ATOM 34 CB ALA B 7 18.749 -9.767 -13.260 0.540 +ATOM 35 CA ALA B 8 21.614 -11.636 -15.760 0.029 +ATOM 36 CB ALA B 8 21.325 -12.275 -15.891 0.056 +ATOM 37 CA ALA B 9 20.276 -8.617 -17.614 0.031 +ATOM 38 CB ALA B 9 19.673 -8.599 -18.075 0.053 +ATOM 39 CA ALA B 10 22.021 -6.959 -14.704 0.000 +ATOM 40 CB ALA B 10 22.245 -7.397 -14.162 0.079 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8073.71 ENERGY -2.73971E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.207 0.246 0.560 0.042 +ATOM 3 CA ALA A 2 3.901 -3.775 0.000 0.044 +ATOM 4 CB ALA A 2 3.807 -4.369 0.462 0.012 +ATOM 5 CA ALA A 3 2.107 -3.820 -3.293 0.020 +ATOM 6 CB ALA A 3 1.502 -3.381 -3.543 0.082 +ATOM 7 CA ALA A 4 5.285 -4.757 -5.113 0.011 +ATOM 8 CB ALA A 4 5.887 -4.317 -5.250 0.053 +ATOM 9 CA ALA A 5 5.957 -7.492 -2.562 0.009 +ATOM 10 CB ALA A 5 6.042 -7.303 -1.864 0.054 +ATOM 11 CA ALA A 6 2.539 -8.964 -3.384 0.026 +ATOM 12 CB ALA A 6 1.901 -8.686 -3.269 0.029 +ATOM 13 CA ALA A 7 3.235 -8.465 -7.042 0.003 +ATOM 14 CB ALA A 7 3.226 -7.830 -7.462 0.055 +ATOM 15 CA ALA A 8 6.671 -10.008 -6.518 0.013 +ATOM 16 CB ALA A 8 7.201 -9.762 -6.006 0.098 +ATOM 17 CA ALA A 9 5.135 -13.051 -4.937 0.065 +ATOM 18 CB ALA A 9 4.464 -13.124 -4.648 0.032 +ATOM 19 CA ALA A 10 4.839 -14.611 -8.366 0.007 +ATOM 20 CB ALA A 10 4.486 -14.704 -9.021 0.126 +TER +ATOM 21 CA ALA B 1 9.514 -15.501 -11.840 0.016 +ATOM 22 CB ALA B 1 9.839 -14.846 -12.128 0.011 +ATOM 23 CA ALA B 2 11.641 -18.490 -10.924 0.006 +ATOM 24 CB ALA B 2 11.381 -19.175 -10.637 0.071 +ATOM 25 CA ALA B 3 12.439 -19.068 -14.658 0.075 +ATOM 26 CB ALA B 3 11.834 -18.771 -15.086 0.046 +ATOM 27 CA ALA B 4 15.245 -16.544 -14.253 0.038 +ATOM 28 CB ALA B 4 15.869 -16.699 -14.550 0.035 +ATOM 29 CA ALA B 5 13.674 -13.158 -13.988 0.035 +ATOM 30 CB ALA B 5 13.191 -12.694 -13.789 0.038 +ATOM 31 CA ALA B 6 16.935 -11.560 -12.891 0.005 +ATOM 32 CB ALA B 6 16.916 -12.212 -12.422 0.031 +ATOM 33 CA ALA B 7 17.789 -8.885 -15.507 0.000 +ATOM 34 CB ALA B 7 17.734 -8.142 -15.533 0.160 +ATOM 35 CA ALA B 8 21.185 -8.031 -17.105 0.015 +ATOM 36 CB ALA B 8 21.401 -8.373 -17.712 0.024 +ATOM 37 CA ALA B 9 22.123 -4.544 -18.304 0.027 +ATOM 38 CB ALA B 9 21.601 -4.427 -18.860 0.031 +ATOM 39 CA ALA B 10 22.940 -1.761 -15.842 0.000 +ATOM 40 CB ALA B 10 22.417 -1.432 -15.335 0.100 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8079.47 ENERGY -2.88245E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.277 0.299 0.476 0.018 +ATOM 3 CA ALA A 2 3.803 -3.798 0.000 0.012 +ATOM 4 CB ALA A 2 3.826 -4.313 0.510 0.015 +ATOM 5 CA ALA A 3 2.017 -3.843 -3.369 0.007 +ATOM 6 CB ALA A 3 1.656 -3.439 -3.843 0.002 +ATOM 7 CA ALA A 4 5.370 -3.720 -5.162 0.004 +ATOM 8 CB ALA A 4 5.936 -3.238 -4.986 0.005 +ATOM 9 CA ALA A 5 6.257 -7.060 -3.533 0.002 +ATOM 10 CB ALA A 5 6.275 -7.158 -2.794 0.043 +ATOM 11 CA ALA A 6 2.804 -8.261 -4.514 0.004 +ATOM 12 CB ALA A 6 2.226 -7.950 -4.138 0.025 +ATOM 13 CA ALA A 7 3.508 -6.935 -8.018 0.001 +ATOM 14 CB ALA A 7 3.388 -6.244 -8.298 0.016 +ATOM 15 CA ALA A 8 6.918 -8.511 -7.993 0.001 +ATOM 16 CB ALA A 8 7.509 -8.277 -7.542 0.036 +ATOM 17 CA ALA A 9 5.357 -11.804 -6.923 0.008 +ATOM 18 CB ALA A 9 4.910 -11.523 -6.414 0.007 +ATOM 19 CA ALA A 10 4.157 -12.370 -10.482 0.019 +ATOM 20 CB ALA A 10 3.763 -11.848 -10.845 0.048 +TER +ATOM 21 CA ALA B 1 9.123 -13.103 -14.157 0.002 +ATOM 22 CB ALA B 1 9.665 -12.782 -14.509 0.066 +ATOM 23 CA ALA B 2 11.267 -16.211 -13.742 0.012 +ATOM 24 CB ALA B 2 10.897 -16.669 -13.353 0.012 +ATOM 25 CA ALA B 3 12.804 -16.147 -17.223 0.008 +ATOM 26 CB ALA B 3 12.435 -15.883 -17.747 0.022 +ATOM 27 CA ALA B 4 15.439 -13.632 -16.151 0.025 +ATOM 28 CB ALA B 4 16.154 -13.488 -16.422 0.037 +ATOM 29 CA ALA B 5 13.759 -10.213 -15.529 0.039 +ATOM 30 CB ALA B 5 13.201 -10.087 -15.049 0.041 +ATOM 31 CA ALA B 6 17.039 -8.527 -14.667 0.082 +ATOM 32 CB ALA B 6 17.782 -8.681 -14.492 0.032 +ATOM 33 CA ALA B 7 18.360 -5.832 -16.999 0.011 +ATOM 34 CB ALA B 7 17.673 -5.629 -16.999 0.016 +ATOM 35 CA ALA B 8 21.911 -4.699 -16.708 0.161 +ATOM 36 CB ALA B 8 22.328 -5.311 -16.600 0.190 +ATOM 37 CA ALA B 9 21.296 -1.198 -18.196 0.102 +ATOM 38 CB ALA B 9 20.672 -1.641 -18.421 0.015 +ATOM 39 CA ALA B 10 23.128 2.131 -17.609 0.000 +ATOM 40 CB ALA B 10 23.862 2.259 -17.447 0.263 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8089.47 ENERGY -2.59892E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.260 0.297 0.530 0.008 +ATOM 3 CA ALA A 2 3.781 -3.777 0.000 0.001 +ATOM 4 CB ALA A 2 3.471 -4.231 0.493 0.006 +ATOM 5 CA ALA A 3 2.228 -4.037 -3.441 0.007 +ATOM 6 CB ALA A 3 1.775 -3.565 -3.778 0.011 +ATOM 7 CA ALA A 4 5.538 -3.452 -5.171 0.003 +ATOM 8 CB ALA A 4 6.016 -2.921 -5.017 0.041 +ATOM 9 CA ALA A 5 6.850 -6.664 -3.569 0.002 +ATOM 10 CB ALA A 5 6.904 -6.807 -2.853 0.011 +ATOM 11 CA ALA A 6 3.747 -8.507 -4.618 0.004 +ATOM 12 CB ALA A 6 3.078 -8.385 -4.283 0.004 +ATOM 13 CA ALA A 7 3.998 -6.775 -7.985 0.010 +ATOM 14 CB ALA A 7 3.787 -6.102 -8.248 0.082 +ATOM 15 CA ALA A 8 7.459 -8.247 -8.496 0.013 +ATOM 16 CB ALA A 8 8.108 -8.099 -8.104 0.015 +ATOM 17 CA ALA A 9 6.267 -11.648 -7.275 0.003 +ATOM 18 CB ALA A 9 5.974 -11.844 -6.625 0.014 +ATOM 19 CA ALA A 10 3.567 -11.808 -9.927 0.002 +ATOM 20 CB ALA A 10 3.092 -11.260 -10.058 0.039 +TER +ATOM 21 CA ALA B 1 9.017 -13.391 -14.772 0.021 +ATOM 22 CB ALA B 1 9.545 -12.967 -15.061 0.024 +ATOM 23 CA ALA B 2 11.583 -15.821 -13.354 0.029 +ATOM 24 CB ALA B 2 11.383 -16.464 -13.138 0.003 +ATOM 25 CA ALA B 3 13.122 -16.477 -16.795 0.020 +ATOM 26 CB ALA B 3 12.521 -16.549 -17.305 0.038 +ATOM 27 CA ALA B 4 15.636 -13.587 -16.187 0.012 +ATOM 28 CB ALA B 4 16.365 -13.477 -16.469 0.022 +ATOM 29 CA ALA B 5 14.287 -10.114 -15.673 0.016 +ATOM 30 CB ALA B 5 13.933 -10.012 -15.065 0.009 +ATOM 31 CA ALA B 6 17.778 -8.863 -14.432 0.061 +ATOM 32 CB ALA B 6 17.808 -9.526 -14.340 0.036 +ATOM 33 CA ALA B 7 19.262 -5.819 -16.108 0.072 +ATOM 34 CB ALA B 7 18.664 -5.744 -16.379 0.034 +ATOM 35 CA ALA B 8 21.375 -2.599 -15.765 0.023 +ATOM 36 CB ALA B 8 21.872 -3.207 -15.566 0.157 +ATOM 37 CA ALA B 9 21.890 -0.347 -18.792 0.055 +ATOM 38 CB ALA B 9 21.899 0.261 -18.311 0.328 +ATOM 39 CA ALA B 10 24.693 -0.653 -21.304 0.000 +ATOM 40 CB ALA B 10 25.120 -0.323 -21.844 0.081 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8099.47 ENERGY -3.05358E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.320 0.240 0.480 0.025 +ATOM 3 CA ALA A 2 3.845 -3.842 0.000 0.001 +ATOM 4 CB ALA A 2 3.471 -4.283 0.495 0.008 +ATOM 5 CA ALA A 3 1.792 -4.056 -3.164 0.019 +ATOM 6 CB ALA A 3 1.238 -3.606 -3.389 0.031 +ATOM 7 CA ALA A 4 4.896 -3.228 -5.188 0.006 +ATOM 8 CB ALA A 4 5.331 -2.625 -5.117 0.010 +ATOM 9 CA ALA A 5 6.783 -5.987 -3.372 0.019 +ATOM 10 CB ALA A 5 6.952 -5.946 -2.628 0.001 +ATOM 11 CA ALA A 6 3.719 -8.196 -3.523 0.008 +ATOM 12 CB ALA A 6 3.101 -8.053 -3.188 0.033 +ATOM 13 CA ALA A 7 3.514 -7.545 -7.254 0.006 +ATOM 14 CB ALA A 7 3.889 -7.190 -7.791 0.007 +ATOM 15 CA ALA A 8 7.166 -8.415 -7.570 0.003 +ATOM 16 CB ALA A 8 7.704 -8.095 -7.181 0.006 +ATOM 17 CA ALA A 9 6.315 -11.780 -5.903 0.006 +ATOM 18 CB ALA A 9 6.016 -11.822 -5.202 0.004 +ATOM 19 CA ALA A 10 3.501 -12.437 -8.378 0.004 +ATOM 20 CB ALA A 10 3.151 -11.915 -8.760 0.005 +TER +ATOM 21 CA ALA B 1 8.973 -15.005 -14.207 0.035 +ATOM 22 CB ALA B 1 9.547 -14.583 -14.541 0.003 +ATOM 23 CA ALA B 2 10.890 -16.754 -11.443 0.005 +ATOM 24 CB ALA B 2 10.844 -17.289 -11.002 0.027 +ATOM 25 CA ALA B 3 13.312 -18.059 -14.098 0.025 +ATOM 26 CB ALA B 3 13.136 -18.259 -14.820 0.027 +ATOM 27 CA ALA B 4 15.991 -15.486 -13.282 0.044 +ATOM 28 CB ALA B 4 16.687 -15.215 -13.468 0.054 +ATOM 29 CA ALA B 5 15.023 -11.911 -14.123 0.014 +ATOM 30 CB ALA B 5 14.397 -11.449 -13.886 0.002 +ATOM 31 CA ALA B 6 17.770 -9.244 -13.933 0.128 +ATOM 32 CB ALA B 6 18.282 -9.839 -14.017 0.048 +ATOM 33 CA ALA B 7 17.822 -6.001 -15.890 0.087 +ATOM 34 CB ALA B 7 17.110 -6.021 -16.010 0.112 +ATOM 35 CA ALA B 8 21.376 -4.725 -16.009 0.093 +ATOM 36 CB ALA B 8 21.525 -5.424 -16.003 0.110 +ATOM 37 CA ALA B 9 22.466 -2.782 -19.140 0.124 +ATOM 38 CB ALA B 9 22.916 -2.216 -18.776 0.205 +ATOM 39 CA ALA B 10 24.016 -5.358 -21.530 0.000 +ATOM 40 CB ALA B 10 23.576 -5.978 -21.844 0.144 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8109.47 ENERGY -3.17571E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.245 0.276 0.529 0.007 +ATOM 3 CA ALA A 2 3.833 -3.783 0.000 0.003 +ATOM 4 CB ALA A 2 3.586 -4.235 0.556 0.017 +ATOM 5 CA ALA A 3 1.349 -3.901 -2.890 0.020 +ATOM 6 CB ALA A 3 0.971 -3.295 -3.036 0.049 +ATOM 7 CA ALA A 4 4.126 -3.979 -5.462 0.007 +ATOM 8 CB ALA A 4 4.621 -3.469 -5.680 0.000 +ATOM 9 CA ALA A 5 6.142 -6.292 -3.158 0.003 +ATOM 10 CB ALA A 5 6.238 -6.148 -2.461 0.029 +ATOM 11 CA ALA A 6 3.294 -8.759 -3.114 0.011 +ATOM 12 CB ALA A 6 2.676 -8.747 -2.658 0.016 +ATOM 13 CA ALA A 7 2.805 -8.095 -6.783 0.021 +ATOM 14 CB ALA A 7 2.605 -7.433 -6.966 0.046 +ATOM 15 CA ALA A 8 6.465 -8.962 -7.417 0.008 +ATOM 16 CB ALA A 8 7.027 -8.564 -7.212 0.013 +ATOM 17 CA ALA A 9 6.368 -11.868 -4.958 0.007 +ATOM 18 CB ALA A 9 6.230 -11.775 -4.253 0.021 +ATOM 19 CA ALA A 10 3.595 -13.590 -6.906 0.001 +ATOM 20 CB ALA A 10 3.046 -13.253 -7.265 0.015 +TER +ATOM 21 CA ALA B 1 8.393 -16.092 -12.434 0.028 +ATOM 22 CB ALA B 1 8.688 -15.656 -12.952 0.008 +ATOM 23 CA ALA B 2 10.683 -17.827 -9.970 0.022 +ATOM 24 CB ALA B 2 10.178 -18.166 -9.634 0.077 +ATOM 25 CA ALA B 3 14.022 -19.513 -10.818 0.017 +ATOM 26 CB ALA B 3 14.209 -20.067 -11.220 0.050 +ATOM 27 CA ALA B 4 16.052 -16.390 -10.856 0.036 +ATOM 28 CB ALA B 4 16.758 -16.198 -10.623 0.011 +ATOM 29 CA ALA B 5 15.878 -13.622 -13.493 0.012 +ATOM 30 CB ALA B 5 15.180 -13.353 -13.646 0.085 +ATOM 31 CA ALA B 6 17.989 -10.630 -14.657 0.022 +ATOM 32 CB ALA B 6 17.962 -11.189 -15.100 0.072 +ATOM 33 CA ALA B 7 16.867 -7.142 -15.493 0.027 +ATOM 34 CB ALA B 7 16.527 -6.912 -14.832 0.085 +ATOM 35 CA ALA B 8 20.432 -6.148 -16.312 0.222 +ATOM 36 CB ALA B 8 20.667 -6.021 -15.539 0.132 +ATOM 37 CA ALA B 9 21.870 -7.470 -19.585 0.155 +ATOM 38 CB ALA B 9 21.873 -6.957 -20.094 0.096 +ATOM 39 CA ALA B 10 23.645 -10.761 -19.151 0.000 +ATOM 40 CB ALA B 10 23.446 -11.253 -18.729 0.094 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8118.37 ENERGY -2.09068E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.221 0.319 0.530 0.013 +ATOM 3 CA ALA A 2 3.894 -3.774 0.000 0.006 +ATOM 4 CB ALA A 2 3.696 -4.222 0.537 0.017 +ATOM 5 CA ALA A 3 1.173 -3.831 -2.635 0.014 +ATOM 6 CB ALA A 3 0.568 -3.411 -2.739 0.019 +ATOM 7 CA ALA A 4 3.712 -2.679 -5.235 0.003 +ATOM 8 CB ALA A 4 4.151 -2.074 -5.093 0.003 +ATOM 9 CA ALA A 5 6.007 -5.473 -4.138 0.003 +ATOM 10 CB ALA A 5 6.387 -5.442 -3.489 0.003 +ATOM 11 CA ALA A 6 2.997 -7.818 -4.056 0.008 +ATOM 12 CB ALA A 6 2.380 -7.712 -3.654 0.033 +ATOM 13 CA ALA A 7 2.103 -6.591 -7.600 0.005 +ATOM 14 CB ALA A 7 1.759 -5.970 -7.764 0.015 +ATOM 15 CA ALA A 8 5.712 -7.018 -8.587 0.002 +ATOM 16 CB ALA A 8 6.213 -6.520 -8.327 0.011 +ATOM 17 CA ALA A 9 5.918 -10.340 -6.724 0.003 +ATOM 18 CB ALA A 9 5.583 -10.454 -6.085 0.025 +ATOM 19 CA ALA A 10 3.408 -12.053 -8.977 0.012 +ATOM 20 CB ALA A 10 2.696 -11.789 -9.151 0.020 +TER +ATOM 21 CA ALA B 1 9.004 -13.408 -14.462 0.025 +ATOM 22 CB ALA B 1 9.171 -13.234 -15.237 0.022 +ATOM 23 CA ALA B 2 11.235 -14.112 -11.435 0.020 +ATOM 24 CB ALA B 2 10.789 -14.467 -10.984 0.126 +ATOM 25 CA ALA B 3 13.576 -16.165 -13.637 0.004 +ATOM 26 CB ALA B 3 13.819 -16.490 -14.307 0.044 +ATOM 27 CA ALA B 4 16.395 -13.636 -13.051 0.013 +ATOM 28 CB ALA B 4 17.100 -13.470 -13.113 0.010 +ATOM 29 CA ALA B 5 16.029 -10.899 -15.688 0.036 +ATOM 30 CB ALA B 5 15.425 -10.731 -16.031 0.032 +ATOM 31 CA ALA B 6 17.978 -7.651 -15.488 0.036 +ATOM 32 CB ALA B 6 18.534 -8.177 -15.621 0.158 +ATOM 33 CA ALA B 7 16.560 -4.336 -16.413 0.103 +ATOM 34 CB ALA B 7 15.850 -4.010 -16.201 0.064 +ATOM 35 CA ALA B 8 19.702 -3.052 -18.032 0.027 +ATOM 36 CB ALA B 8 20.011 -2.949 -17.328 0.083 +ATOM 37 CA ALA B 9 20.421 -6.680 -19.122 0.042 +ATOM 38 CB ALA B 9 19.749 -6.683 -19.497 0.163 +ATOM 39 CA ALA B 10 24.028 -5.578 -19.699 0.000 +ATOM 40 CB ALA B 10 24.672 -5.791 -19.600 0.106 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8128.37 ENERGY -2.64139E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.205 0.283 0.573 0.009 +ATOM 3 CA ALA A 2 3.908 -3.794 0.000 0.007 +ATOM 4 CB ALA A 2 3.752 -4.240 0.563 0.001 +ATOM 5 CA ALA A 3 0.675 -3.962 -2.059 0.012 +ATOM 6 CB ALA A 3 0.072 -3.572 -1.935 0.024 +ATOM 7 CA ALA A 4 2.632 -2.943 -5.163 0.002 +ATOM 8 CB ALA A 4 2.940 -2.302 -5.276 0.024 +ATOM 9 CA ALA A 5 5.527 -5.120 -4.112 0.006 +ATOM 10 CB ALA A 5 5.838 -5.060 -3.444 0.004 +ATOM 11 CA ALA A 6 3.109 -8.016 -3.889 0.001 +ATOM 12 CB ALA A 6 2.613 -8.178 -3.375 0.015 +ATOM 13 CA ALA A 7 1.604 -6.977 -7.256 0.010 +ATOM 14 CB ALA A 7 1.300 -6.367 -7.423 0.041 +ATOM 15 CA ALA A 8 5.004 -7.020 -8.954 0.004 +ATOM 16 CB ALA A 8 5.526 -6.503 -8.824 0.011 +ATOM 17 CA ALA A 9 5.613 -10.479 -7.524 0.009 +ATOM 18 CB ALA A 9 5.557 -10.817 -6.875 0.017 +ATOM 19 CA ALA A 10 2.869 -11.901 -9.784 0.016 +ATOM 20 CB ALA A 10 2.211 -11.627 -9.882 0.004 +TER +ATOM 21 CA ALA B 1 9.284 -12.850 -14.208 0.027 +ATOM 22 CB ALA B 1 9.431 -12.345 -14.812 0.097 +ATOM 23 CA ALA B 2 11.627 -13.186 -11.190 0.001 +ATOM 24 CB ALA B 2 11.457 -13.477 -10.551 0.003 +ATOM 25 CA ALA B 3 13.642 -15.887 -13.112 0.019 +ATOM 26 CB ALA B 3 13.327 -16.175 -13.662 0.040 +ATOM 27 CA ALA B 4 16.704 -13.682 -13.123 0.012 +ATOM 28 CB ALA B 4 17.313 -13.574 -13.473 0.039 +ATOM 29 CA ALA B 5 15.340 -10.515 -14.775 0.044 +ATOM 30 CB ALA B 5 14.684 -10.809 -14.563 0.267 +ATOM 31 CA ALA B 6 15.318 -6.692 -14.969 0.119 +ATOM 32 CB ALA B 6 16.046 -6.506 -14.732 0.162 +ATOM 33 CA ALA B 7 15.604 -5.041 -18.296 0.013 +ATOM 34 CB ALA B 7 15.124 -4.528 -18.112 0.065 +ATOM 35 CA ALA B 8 19.352 -4.593 -18.123 0.058 +ATOM 36 CB ALA B 8 19.497 -4.590 -17.339 0.062 +ATOM 37 CA ALA B 9 21.738 -6.472 -20.315 0.242 +ATOM 38 CB ALA B 9 21.283 -6.928 -20.398 0.046 +ATOM 39 CA ALA B 10 25.352 -5.202 -20.208 0.000 +ATOM 40 CB ALA B 10 25.469 -4.514 -20.070 0.071 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8137.19 ENERGY -3.62441E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.231 0.271 0.519 0.016 +ATOM 3 CA ALA A 2 3.949 -3.782 0.000 0.010 +ATOM 4 CB ALA A 2 3.915 -4.212 0.619 0.003 +ATOM 5 CA ALA A 3 0.616 -3.961 -1.802 0.006 +ATOM 6 CB ALA A 3 0.093 -3.464 -1.737 0.005 +ATOM 7 CA ALA A 4 2.202 -2.466 -4.913 0.008 +ATOM 8 CB ALA A 4 2.466 -1.739 -5.004 0.015 +ATOM 9 CA ALA A 5 5.230 -4.760 -4.398 0.002 +ATOM 10 CB ALA A 5 5.653 -4.760 -3.783 0.014 +ATOM 11 CA ALA A 6 2.874 -7.766 -4.186 0.002 +ATOM 12 CB ALA A 6 2.360 -7.875 -3.665 0.021 +ATOM 13 CA ALA A 7 1.044 -6.475 -7.182 0.003 +ATOM 14 CB ALA A 7 0.634 -5.823 -7.163 0.014 +ATOM 15 CA ALA A 8 4.390 -6.026 -8.962 0.016 +ATOM 16 CB ALA A 8 4.938 -5.630 -8.658 0.001 +ATOM 17 CA ALA A 9 5.398 -9.608 -8.193 0.005 +ATOM 18 CB ALA A 9 5.531 -9.600 -7.471 0.027 +ATOM 19 CA ALA A 10 2.799 -10.871 -10.693 0.018 +ATOM 20 CB ALA A 10 2.129 -10.621 -10.650 0.012 +TER +ATOM 21 CA ALA B 1 9.378 -12.105 -14.206 0.037 +ATOM 22 CB ALA B 1 9.768 -11.744 -14.588 0.147 +ATOM 23 CA ALA B 2 11.492 -12.777 -11.165 0.008 +ATOM 24 CB ALA B 2 11.036 -13.235 -10.760 0.032 +ATOM 25 CA ALA B 3 14.384 -14.259 -13.251 0.003 +ATOM 26 CB ALA B 3 14.238 -14.611 -13.833 0.114 +ATOM 27 CA ALA B 4 16.082 -10.923 -13.695 0.020 +ATOM 28 CB ALA B 4 16.542 -10.819 -14.216 0.124 +ATOM 29 CA ALA B 5 13.309 -8.480 -14.652 0.014 +ATOM 30 CB ALA B 5 12.758 -8.710 -14.132 0.087 +ATOM 31 CA ALA B 6 14.478 -4.981 -15.295 0.013 +ATOM 32 CB ALA B 6 15.101 -4.575 -15.131 0.185 +ATOM 33 CA ALA B 7 15.995 -4.359 -18.699 0.034 +ATOM 34 CB ALA B 7 15.549 -4.211 -19.310 0.116 +ATOM 35 CA ALA B 8 19.806 -4.269 -18.723 0.034 +ATOM 36 CB ALA B 8 19.612 -4.899 -18.443 0.161 +ATOM 37 CA ALA B 9 22.113 -2.871 -21.399 0.053 +ATOM 38 CB ALA B 9 22.147 -2.113 -21.196 0.159 +ATOM 39 CA ALA B 10 25.493 -4.141 -20.097 0.000 +ATOM 40 CB ALA B 10 26.212 -4.226 -20.046 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8139.19 ENERGY -2.51030E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.252 0.228 0.522 0.023 +ATOM 3 CA ALA A 2 3.790 -3.811 0.000 0.008 +ATOM 4 CB ALA A 2 3.703 -4.239 0.585 0.003 +ATOM 5 CA ALA A 3 0.448 -3.867 -1.827 0.007 +ATOM 6 CB ALA A 3 -0.140 -3.501 -1.570 0.018 +ATOM 7 CA ALA A 4 2.118 -2.277 -4.883 0.008 +ATOM 8 CB ALA A 4 2.373 -1.608 -4.890 0.008 +ATOM 9 CA ALA A 5 5.054 -4.581 -4.499 0.003 +ATOM 10 CB ALA A 5 5.516 -4.655 -3.917 0.008 +ATOM 11 CA ALA A 6 2.677 -7.507 -4.279 0.001 +ATOM 12 CB ALA A 6 2.272 -7.640 -3.652 0.007 +ATOM 13 CA ALA A 7 0.813 -6.176 -7.354 0.006 +ATOM 14 CB ALA A 7 0.506 -5.546 -7.400 0.004 +ATOM 15 CA ALA A 8 4.179 -5.480 -9.021 0.003 +ATOM 16 CB ALA A 8 4.655 -5.005 -8.715 0.025 +ATOM 17 CA ALA A 9 5.104 -9.070 -8.353 0.001 +ATOM 18 CB ALA A 9 5.193 -9.054 -7.616 0.020 +ATOM 19 CA ALA A 10 2.647 -10.392 -10.960 0.014 +ATOM 20 CB ALA A 10 1.910 -10.204 -11.061 0.015 +TER +ATOM 21 CA ALA B 1 9.199 -11.680 -14.405 0.020 +ATOM 22 CB ALA B 1 9.903 -11.615 -14.804 0.141 +ATOM 23 CA ALA B 2 11.253 -12.506 -11.354 0.039 +ATOM 24 CB ALA B 2 10.904 -12.836 -10.859 0.019 +ATOM 25 CA ALA B 3 14.201 -13.653 -13.550 0.036 +ATOM 26 CB ALA B 3 14.444 -13.873 -14.135 0.045 +ATOM 27 CA ALA B 4 15.516 -10.065 -13.897 0.052 +ATOM 28 CB ALA B 4 15.966 -9.565 -14.184 0.162 +ATOM 29 CA ALA B 5 12.975 -7.520 -15.035 0.051 +ATOM 30 CB ALA B 5 12.392 -7.592 -14.568 0.103 +ATOM 31 CA ALA B 6 14.598 -4.088 -15.443 0.023 +ATOM 32 CB ALA B 6 14.721 -3.712 -14.695 0.020 +ATOM 33 CA ALA B 7 15.879 -3.832 -18.952 0.073 +ATOM 34 CB ALA B 7 15.812 -3.238 -19.396 0.030 +ATOM 35 CA ALA B 8 19.627 -3.661 -19.233 0.023 +ATOM 36 CB ALA B 8 20.157 -4.147 -19.002 0.228 +ATOM 37 CA ALA B 9 22.081 -1.670 -21.201 0.049 +ATOM 38 CB ALA B 9 21.604 -1.256 -20.857 0.020 +ATOM 39 CA ALA B 10 25.518 -2.956 -20.244 0.000 +ATOM 40 CB ALA B 10 26.020 -3.453 -20.102 0.046 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8144.53 ENERGY -2.23585E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.237 0.238 0.512 0.010 +ATOM 3 CA ALA A 2 3.835 -3.777 0.000 0.007 +ATOM 4 CB ALA A 2 3.851 -4.189 0.591 0.012 +ATOM 5 CA ALA A 3 0.555 -3.996 -1.805 0.001 +ATOM 6 CB ALA A 3 -0.074 -3.679 -1.525 0.004 +ATOM 7 CA ALA A 4 2.040 -2.006 -4.644 0.008 +ATOM 8 CB ALA A 4 2.330 -1.332 -4.586 0.011 +ATOM 9 CA ALA A 5 5.019 -4.374 -4.644 0.005 +ATOM 10 CB ALA A 5 5.483 -4.483 -4.102 0.006 +ATOM 11 CA ALA A 6 2.546 -7.268 -4.544 0.001 +ATOM 12 CB ALA A 6 2.170 -7.508 -3.947 0.037 +ATOM 13 CA ALA A 7 0.529 -5.577 -7.279 0.004 +ATOM 14 CB ALA A 7 0.189 -4.936 -7.249 0.041 +ATOM 15 CA ALA A 8 3.748 -4.830 -9.091 0.004 +ATOM 16 CB ALA A 8 4.222 -4.270 -8.863 0.007 +ATOM 17 CA ALA A 9 4.930 -8.359 -8.387 0.003 +ATOM 18 CB ALA A 9 4.839 -8.799 -7.784 0.020 +ATOM 19 CA ALA A 10 2.723 -9.786 -11.106 0.008 +ATOM 20 CB ALA A 10 1.982 -9.727 -11.154 0.004 +TER +ATOM 21 CA ALA B 1 9.246 -11.741 -14.428 0.007 +ATOM 22 CB ALA B 1 9.784 -11.504 -14.909 0.007 +ATOM 23 CA ALA B 2 11.273 -12.527 -11.310 0.005 +ATOM 24 CB ALA B 2 11.105 -13.021 -10.826 0.085 +ATOM 25 CA ALA B 3 14.497 -12.200 -13.274 0.073 +ATOM 26 CB ALA B 3 14.333 -12.668 -13.763 0.054 +ATOM 27 CA ALA B 4 14.523 -8.476 -13.510 0.050 +ATOM 28 CB ALA B 4 15.210 -8.241 -13.322 0.104 +ATOM 29 CA ALA B 5 12.249 -6.182 -15.637 0.078 +ATOM 30 CB ALA B 5 11.544 -6.028 -15.708 0.090 +ATOM 31 CA ALA B 6 14.484 -3.034 -15.877 0.076 +ATOM 32 CB ALA B 6 15.027 -3.091 -15.312 0.055 +ATOM 33 CA ALA B 7 16.425 -2.893 -19.108 0.055 +ATOM 34 CB ALA B 7 16.584 -2.326 -18.626 0.311 +ATOM 35 CA ALA B 8 20.135 -3.519 -19.614 0.005 +ATOM 36 CB ALA B 8 19.769 -4.269 -19.584 0.034 +ATOM 37 CA ALA B 9 22.124 -0.620 -20.877 0.061 +ATOM 38 CB ALA B 9 22.364 -0.074 -20.423 0.026 +ATOM 39 CA ALA B 10 25.861 -0.635 -21.103 0.000 +ATOM 40 CB ALA B 10 25.879 -1.298 -20.780 0.080 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8154.53 ENERGY -2.87146E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.291 0.201 0.519 0.031 +ATOM 3 CA ALA A 2 3.979 -3.798 0.000 0.044 +ATOM 4 CB ALA A 2 4.035 -4.235 0.584 0.015 +ATOM 5 CA ALA A 3 0.508 -4.056 -1.534 0.012 +ATOM 6 CB ALA A 3 -0.054 -3.607 -1.362 0.090 +ATOM 7 CA ALA A 4 1.692 -2.465 -4.775 0.032 +ATOM 8 CB ALA A 4 1.814 -1.725 -4.864 0.130 +ATOM 9 CA ALA A 5 4.816 -4.549 -4.643 0.009 +ATOM 10 CB ALA A 5 5.334 -4.508 -4.101 0.017 +ATOM 11 CA ALA A 6 2.634 -7.623 -4.299 0.071 +ATOM 12 CB ALA A 6 2.189 -7.809 -3.706 0.061 +ATOM 13 CA ALA A 7 0.534 -6.431 -7.222 0.004 +ATOM 14 CB ALA A 7 0.189 -5.797 -7.179 0.023 +ATOM 15 CA ALA A 8 3.732 -5.853 -9.245 0.042 +ATOM 16 CB ALA A 8 4.208 -5.289 -9.130 0.019 +ATOM 17 CA ALA A 9 4.916 -9.298 -8.271 0.027 +ATOM 18 CB ALA A 9 4.727 -9.619 -7.619 0.024 +ATOM 19 CA ALA A 10 2.788 -10.902 -11.037 0.011 +ATOM 20 CB ALA A 10 2.133 -10.652 -11.241 0.139 +TER +ATOM 21 CA ALA B 1 8.810 -14.437 -13.110 0.008 +ATOM 22 CB ALA B 1 8.976 -14.778 -13.717 0.002 +ATOM 23 CA ALA B 2 10.246 -13.667 -9.701 0.015 +ATOM 24 CB ALA B 2 10.385 -14.205 -9.184 0.092 +ATOM 25 CA ALA B 3 13.469 -12.265 -11.268 0.022 +ATOM 26 CB ALA B 3 13.782 -12.284 -11.969 0.002 +ATOM 27 CA ALA B 4 13.843 -8.753 -12.546 0.035 +ATOM 28 CB ALA B 4 14.520 -8.481 -12.426 0.131 +ATOM 29 CA ALA B 5 12.647 -8.097 -16.001 0.010 +ATOM 30 CB ALA B 5 12.023 -8.243 -16.282 0.025 +ATOM 31 CA ALA B 6 14.602 -4.802 -16.703 0.021 +ATOM 32 CB ALA B 6 14.838 -4.289 -16.290 0.038 +ATOM 33 CA ALA B 7 17.360 -4.160 -19.188 0.078 +ATOM 34 CB ALA B 7 17.696 -3.684 -19.830 0.081 +ATOM 35 CA ALA B 8 21.005 -5.395 -19.241 0.008 +ATOM 36 CB ALA B 8 20.553 -5.928 -18.912 0.026 +ATOM 37 CA ALA B 9 22.473 -3.018 -21.881 0.010 +ATOM 38 CB ALA B 9 22.178 -2.315 -21.871 0.029 +ATOM 39 CA ALA B 10 26.113 -2.906 -22.933 0.000 +ATOM 40 CB ALA B 10 26.639 -2.895 -22.447 0.032 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8162.76 ENERGY -1.96311E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.044 +ATOM 2 CB ALA A 1 4.268 0.142 0.519 0.027 +ATOM 3 CA ALA A 2 3.865 -3.791 0.000 0.019 +ATOM 4 CB ALA A 2 4.352 -4.293 0.239 0.036 +ATOM 5 CA ALA A 3 0.327 -4.051 -1.393 0.017 +ATOM 6 CB ALA A 3 -0.328 -3.684 -1.637 0.026 +ATOM 7 CA ALA A 4 1.591 -4.003 -4.983 0.004 +ATOM 8 CB ALA A 4 2.104 -3.809 -5.481 0.042 +ATOM 9 CA ALA A 5 4.373 -6.445 -4.119 0.006 +ATOM 10 CB ALA A 5 4.822 -6.267 -3.573 0.003 +ATOM 11 CA ALA A 6 1.850 -8.574 -2.229 0.007 +ATOM 12 CB ALA A 6 1.707 -8.364 -1.551 0.018 +ATOM 13 CA ALA A 7 -0.068 -9.207 -5.496 0.019 +ATOM 14 CB ALA A 7 -0.385 -8.667 -5.820 0.022 +ATOM 15 CA ALA A 8 3.158 -10.354 -7.029 0.013 +ATOM 16 CB ALA A 8 3.724 -9.905 -7.104 0.013 +ATOM 17 CA ALA A 9 3.816 -12.315 -3.890 0.017 +ATOM 18 CB ALA A 9 3.473 -12.317 -3.283 0.029 +ATOM 19 CA ALA A 10 2.584 -15.519 -5.549 0.005 +ATOM 20 CB ALA A 10 1.945 -15.620 -5.934 0.046 +TER +ATOM 21 CA ALA B 1 8.516 -18.757 -7.113 0.005 +ATOM 22 CB ALA B 1 8.843 -19.186 -6.692 0.014 +ATOM 23 CA ALA B 2 10.191 -16.375 -4.695 0.025 +ATOM 24 CB ALA B 2 10.355 -16.497 -4.037 0.076 +ATOM 25 CA ALA B 3 13.528 -16.698 -6.580 0.011 +ATOM 26 CB ALA B 3 13.331 -17.306 -6.420 0.059 +ATOM 27 CA ALA B 4 13.910 -14.468 -9.621 0.034 +ATOM 28 CB ALA B 4 14.563 -14.268 -9.688 0.026 +ATOM 29 CA ALA B 5 12.486 -14.763 -13.232 0.037 +ATOM 30 CB ALA B 5 11.942 -15.195 -13.548 0.067 +ATOM 31 CA ALA B 6 14.274 -11.825 -14.781 0.003 +ATOM 32 CB ALA B 6 14.171 -11.120 -14.489 0.126 +ATOM 33 CA ALA B 7 17.077 -12.570 -17.248 0.029 +ATOM 34 CB ALA B 7 16.886 -11.998 -17.737 0.065 +ATOM 35 CA ALA B 8 20.788 -12.272 -16.621 0.010 +ATOM 36 CB ALA B 8 20.959 -12.625 -15.994 0.250 +ATOM 37 CA ALA B 9 22.391 -13.019 -19.970 0.005 +ATOM 38 CB ALA B 9 22.061 -12.829 -20.688 0.092 +ATOM 39 CA ALA B 10 26.079 -13.248 -19.517 0.000 +ATOM 40 CB ALA B 10 26.401 -12.973 -18.862 0.052 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8171.62 ENERGY -1.75696E+01 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.012 0.605 0.280 0.005 +ATOM 3 CA ALA A 2 3.970 -3.738 0.000 0.012 +ATOM 4 CB ALA A 2 4.006 -4.101 0.641 0.020 +ATOM 5 CA ALA A 3 0.386 -3.873 -1.342 0.013 +ATOM 6 CB ALA A 3 0.334 -3.141 -1.359 0.018 +ATOM 7 CA ALA A 4 1.687 -5.364 -4.559 0.014 +ATOM 8 CB ALA A 4 2.153 -5.323 -5.117 0.009 +ATOM 9 CA ALA A 5 4.079 -7.297 -2.354 0.001 +ATOM 10 CB ALA A 5 4.719 -7.360 -1.976 0.033 +ATOM 11 CA ALA A 6 1.159 -8.801 -0.473 0.000 +ATOM 12 CB ALA A 6 0.751 -8.214 -0.371 0.004 +ATOM 13 CA ALA A 7 -0.242 -10.387 -3.609 0.005 +ATOM 14 CB ALA A 7 -0.485 -10.012 -4.201 0.025 +ATOM 15 CA ALA A 8 3.203 -11.787 -4.524 0.014 +ATOM 16 CB ALA A 8 3.831 -11.499 -4.794 0.027 +ATOM 17 CA ALA A 9 3.789 -13.275 -0.996 0.016 +ATOM 18 CB ALA A 9 3.431 -13.044 -0.408 0.003 +ATOM 19 CA ALA A 10 2.392 -16.632 -2.010 0.014 +ATOM 20 CB ALA A 10 1.699 -16.745 -2.361 0.029 +TER +ATOM 21 CA ALA B 1 7.244 -18.907 -2.186 0.035 +ATOM 22 CB ALA B 1 7.513 -19.422 -1.705 0.178 +ATOM 23 CA ALA B 2 10.642 -17.336 -1.433 0.200 +ATOM 24 CB ALA B 2 10.881 -17.409 -0.606 0.068 +ATOM 25 CA ALA B 3 13.747 -18.254 -3.452 0.016 +ATOM 26 CB ALA B 3 13.445 -18.975 -3.372 0.042 +ATOM 27 CA ALA B 4 14.281 -16.545 -6.799 0.072 +ATOM 28 CB ALA B 4 14.990 -16.543 -7.144 0.035 +ATOM 29 CA ALA B 5 12.822 -18.095 -9.930 0.038 +ATOM 30 CB ALA B 5 12.114 -18.332 -9.803 0.030 +ATOM 31 CA ALA B 6 14.106 -15.118 -11.930 0.050 +ATOM 32 CB ALA B 6 14.244 -14.832 -11.284 0.003 +ATOM 33 CA ALA B 7 16.805 -16.549 -14.193 0.010 +ATOM 34 CB ALA B 7 16.343 -16.455 -14.711 0.029 +ATOM 35 CA ALA B 8 20.577 -15.967 -14.164 0.001 +ATOM 36 CB ALA B 8 21.282 -15.988 -13.847 0.045 +ATOM 37 CA ALA B 9 22.685 -18.310 -16.153 0.016 +ATOM 38 CB ALA B 9 22.635 -18.483 -16.969 0.028 +ATOM 39 CA ALA B 10 25.882 -16.836 -14.852 0.000 +ATOM 40 CB ALA B 10 25.778 -16.093 -14.904 0.057 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8181.62 ENERGY -2.13452E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.271 0.534 0.271 0.094 +ATOM 3 CA ALA A 2 3.867 -3.781 0.000 0.004 +ATOM 4 CB ALA A 2 3.789 -4.194 0.653 0.054 +ATOM 5 CA ALA A 3 0.574 -3.920 -1.917 0.006 +ATOM 6 CB ALA A 3 0.503 -3.190 -1.957 0.004 +ATOM 7 CA ALA A 4 2.419 -4.578 -5.161 0.006 +ATOM 8 CB ALA A 4 2.713 -4.047 -5.617 0.025 +ATOM 9 CA ALA A 5 4.785 -6.777 -3.171 0.011 +ATOM 10 CB ALA A 5 5.341 -6.536 -2.833 0.070 +ATOM 11 CA ALA A 6 1.597 -8.547 -2.100 0.029 +ATOM 12 CB ALA A 6 0.996 -8.222 -1.809 0.020 +ATOM 13 CA ALA A 7 0.474 -8.849 -5.683 0.005 +ATOM 14 CB ALA A 7 0.337 -8.271 -6.155 0.034 +ATOM 15 CA ALA A 8 3.959 -9.995 -6.747 0.032 +ATOM 16 CB ALA A 8 4.563 -9.649 -6.596 0.024 +ATOM 17 CA ALA A 9 3.909 -12.646 -4.033 0.007 +ATOM 18 CB ALA A 9 3.581 -12.565 -3.389 0.038 +ATOM 19 CA ALA A 10 1.817 -15.002 -6.116 0.027 +ATOM 20 CB ALA A 10 1.195 -14.826 -6.480 0.019 +TER +ATOM 21 CA ALA B 1 8.012 -17.764 -6.506 0.007 +ATOM 22 CB ALA B 1 7.896 -18.436 -6.512 0.167 +ATOM 23 CA ALA B 2 11.108 -15.744 -5.666 0.008 +ATOM 24 CB ALA B 2 11.779 -16.040 -5.441 0.099 +ATOM 25 CA ALA B 3 13.407 -17.387 -8.228 0.000 +ATOM 26 CB ALA B 3 13.511 -18.009 -8.626 0.067 +ATOM 27 CA ALA B 4 14.802 -14.659 -10.381 0.002 +ATOM 28 CB ALA B 4 15.508 -14.581 -10.376 0.049 +ATOM 29 CA ALA B 5 13.155 -14.073 -13.819 0.037 +ATOM 30 CB ALA B 5 12.429 -13.907 -13.878 0.032 +ATOM 31 CA ALA B 6 14.010 -11.117 -16.119 0.017 +ATOM 32 CB ALA B 6 14.534 -10.941 -15.550 0.078 +ATOM 33 CA ALA B 7 16.791 -12.184 -18.489 0.012 +ATOM 34 CB ALA B 7 16.710 -12.156 -19.174 0.029 +ATOM 35 CA ALA B 8 20.327 -12.154 -17.085 0.015 +ATOM 36 CB ALA B 8 20.183 -12.500 -16.396 0.024 +ATOM 37 CA ALA B 9 23.698 -11.747 -18.951 0.040 +ATOM 38 CB ALA B 9 23.535 -11.413 -19.616 0.270 +ATOM 39 CA ALA B 10 27.475 -11.752 -19.319 0.000 +ATOM 40 CB ALA B 10 28.096 -11.934 -19.622 0.024 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8188.10 ENERGY -1.77116E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.224 0.515 0.301 0.108 +ATOM 3 CA ALA A 2 3.754 -3.783 0.000 0.015 +ATOM 4 CB ALA A 2 3.734 -4.400 0.375 0.008 +ATOM 5 CA ALA A 3 1.003 -3.987 -2.609 0.002 +ATOM 6 CB ALA A 3 0.296 -3.905 -2.681 0.021 +ATOM 7 CA ALA A 4 3.451 -3.659 -5.463 0.024 +ATOM 8 CB ALA A 4 3.996 -3.104 -5.627 0.010 +ATOM 9 CA ALA A 5 5.618 -6.340 -3.880 0.041 +ATOM 10 CB ALA A 5 5.929 -6.258 -3.242 0.012 +ATOM 11 CA ALA A 6 2.462 -8.456 -3.518 0.019 +ATOM 12 CB ALA A 6 2.117 -8.663 -2.962 0.005 +ATOM 13 CA ALA A 7 1.274 -7.259 -6.943 0.007 +ATOM 14 CB ALA A 7 1.111 -6.580 -7.144 0.051 +ATOM 15 CA ALA A 8 4.595 -8.322 -8.460 0.014 +ATOM 16 CB ALA A 8 5.323 -8.212 -8.556 0.012 +ATOM 17 CA ALA A 9 4.448 -11.667 -6.635 0.012 +ATOM 18 CB ALA A 9 4.198 -11.719 -5.923 0.031 +ATOM 19 CA ALA A 10 1.636 -13.060 -8.771 0.038 +ATOM 20 CB ALA A 10 1.104 -12.640 -9.144 0.025 +TER +ATOM 21 CA ALA B 1 8.659 -16.093 -10.154 0.021 +ATOM 22 CB ALA B 1 8.634 -16.566 -10.720 0.065 +ATOM 23 CA ALA B 2 11.700 -14.488 -8.624 0.004 +ATOM 24 CB ALA B 2 11.690 -14.741 -7.980 0.099 +ATOM 25 CA ALA B 3 14.134 -15.227 -11.495 0.033 +ATOM 26 CB ALA B 3 14.216 -15.502 -12.248 0.106 +ATOM 27 CA ALA B 4 15.073 -12.226 -13.723 0.021 +ATOM 28 CB ALA B 4 15.765 -12.433 -14.158 0.031 +ATOM 29 CA ALA B 5 13.182 -10.523 -16.588 0.022 +ATOM 30 CB ALA B 5 12.387 -10.667 -16.465 0.040 +ATOM 31 CA ALA B 6 14.588 -7.239 -18.133 0.011 +ATOM 32 CB ALA B 6 15.145 -6.922 -17.846 0.016 +ATOM 33 CA ALA B 7 17.793 -7.367 -20.190 0.025 +ATOM 34 CB ALA B 7 17.934 -7.217 -20.975 0.012 +ATOM 35 CA ALA B 8 21.439 -7.680 -19.188 0.026 +ATOM 36 CB ALA B 8 21.995 -8.022 -18.840 0.054 +ATOM 37 CA ALA B 9 24.223 -6.267 -21.265 0.035 +ATOM 38 CB ALA B 9 24.195 -5.679 -21.670 0.057 +ATOM 39 CA ALA B 10 27.764 -7.488 -20.851 0.000 +ATOM 40 CB ALA B 10 27.324 -8.118 -20.614 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8191.79 ENERGY -2.32507E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 3.735 0.406 0.630 0.026 +ATOM 3 CA ALA A 2 3.776 -3.789 0.000 0.008 +ATOM 4 CB ALA A 2 3.823 -4.270 0.587 0.090 +ATOM 5 CA ALA A 3 1.241 -3.867 -2.853 0.027 +ATOM 6 CB ALA A 3 0.637 -3.495 -2.788 0.018 +ATOM 7 CA ALA A 4 3.960 -2.773 -5.286 0.005 +ATOM 8 CB ALA A 4 4.440 -2.269 -5.184 0.025 +ATOM 9 CA ALA A 5 6.051 -5.748 -4.263 0.011 +ATOM 10 CB ALA A 5 6.443 -5.828 -3.614 0.018 +ATOM 11 CA ALA A 6 2.971 -7.949 -4.549 0.009 +ATOM 12 CB ALA A 6 2.349 -7.893 -4.058 0.024 +ATOM 13 CA ALA A 7 1.802 -6.098 -7.620 0.012 +ATOM 14 CB ALA A 7 1.748 -5.365 -7.765 0.031 +ATOM 15 CA ALA A 8 5.033 -6.832 -9.409 0.013 +ATOM 16 CB ALA A 8 5.554 -6.302 -9.450 0.014 +ATOM 17 CA ALA A 9 4.710 -10.409 -8.106 0.007 +ATOM 18 CB ALA A 9 4.593 -10.585 -7.428 0.017 +ATOM 19 CA ALA A 10 1.563 -10.866 -10.148 0.031 +ATOM 20 CB ALA A 10 1.062 -10.388 -10.360 0.028 +TER +ATOM 21 CA ALA B 1 8.348 -14.390 -12.117 0.010 +ATOM 22 CB ALA B 1 8.579 -14.347 -12.845 0.045 +ATOM 23 CA ALA B 2 11.807 -13.054 -11.205 0.008 +ATOM 24 CB ALA B 2 12.500 -13.242 -10.929 0.018 +ATOM 25 CA ALA B 3 14.741 -12.343 -13.504 0.007 +ATOM 26 CB ALA B 3 14.950 -13.095 -13.575 0.034 +ATOM 27 CA ALA B 4 15.085 -9.065 -15.426 0.022 +ATOM 28 CB ALA B 4 15.759 -9.229 -15.480 0.142 +ATOM 29 CA ALA B 5 13.243 -7.406 -18.302 0.016 +ATOM 30 CB ALA B 5 12.471 -7.370 -18.305 0.063 +ATOM 31 CA ALA B 6 15.411 -4.176 -18.398 0.017 +ATOM 32 CB ALA B 6 15.420 -4.031 -17.652 0.148 +ATOM 33 CA ALA B 7 18.355 -3.426 -20.803 0.006 +ATOM 34 CB ALA B 7 18.346 -2.681 -20.814 0.093 +ATOM 35 CA ALA B 8 22.026 -3.408 -19.691 0.099 +ATOM 36 CB ALA B 8 22.244 -4.128 -19.539 0.001 +ATOM 37 CA ALA B 9 24.440 -1.908 -22.249 0.028 +ATOM 38 CB ALA B 9 24.690 -1.269 -21.927 0.047 +ATOM 39 CA ALA B 10 27.623 -3.878 -21.270 0.000 +ATOM 40 CB ALA B 10 27.755 -4.328 -20.678 0.020 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8201.79 ENERGY -2.40407E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.201 0.434 0.472 0.010 +ATOM 3 CA ALA A 2 4.103 -3.796 0.000 0.005 +ATOM 4 CB ALA A 2 3.945 -4.253 0.595 0.006 +ATOM 5 CA ALA A 3 1.792 -3.806 -3.011 0.020 +ATOM 6 CB ALA A 3 1.065 -3.697 -3.123 0.015 +ATOM 7 CA ALA A 4 4.475 -2.057 -5.094 0.020 +ATOM 8 CB ALA A 4 4.881 -1.498 -4.800 0.018 +ATOM 9 CA ALA A 5 6.372 -5.378 -5.052 0.010 +ATOM 10 CB ALA A 5 6.848 -5.748 -4.590 0.021 +ATOM 11 CA ALA A 6 3.129 -7.223 -5.816 0.004 +ATOM 12 CB ALA A 6 2.500 -7.170 -5.400 0.072 +ATOM 13 CA ALA A 7 2.783 -4.996 -8.885 0.014 +ATOM 14 CB ALA A 7 2.494 -4.377 -8.830 0.031 +ATOM 15 CA ALA A 8 6.363 -5.921 -9.806 0.011 +ATOM 16 CB ALA A 8 6.973 -5.590 -9.645 0.011 +ATOM 17 CA ALA A 9 5.512 -9.596 -9.066 0.025 +ATOM 18 CB ALA A 9 5.354 -9.831 -8.382 0.010 +ATOM 19 CA ALA A 10 2.300 -9.271 -11.140 0.014 +ATOM 20 CB ALA A 10 1.932 -8.638 -11.251 0.053 +TER +ATOM 21 CA ALA B 1 8.610 -12.709 -14.901 0.013 +ATOM 22 CB ALA B 1 8.767 -13.132 -15.401 0.113 +ATOM 23 CA ALA B 2 11.613 -10.911 -13.366 0.043 +ATOM 24 CB ALA B 2 12.097 -10.701 -12.776 0.017 +ATOM 25 CA ALA B 3 14.083 -9.957 -16.106 0.001 +ATOM 26 CB ALA B 3 13.968 -10.605 -16.475 0.172 +ATOM 27 CA ALA B 4 15.057 -6.278 -16.246 0.022 +ATOM 28 CB ALA B 4 15.507 -5.851 -15.848 0.063 +ATOM 29 CA ALA B 5 15.543 -4.608 -19.630 0.038 +ATOM 30 CB ALA B 5 14.813 -4.511 -19.860 0.092 +ATOM 31 CA ALA B 6 16.605 -1.207 -18.221 0.019 +ATOM 32 CB ALA B 6 16.740 -1.388 -17.569 0.057 +ATOM 33 CA ALA B 7 18.964 0.779 -20.343 0.026 +ATOM 34 CB ALA B 7 19.197 1.398 -20.607 0.098 +ATOM 35 CA ALA B 8 22.661 0.090 -20.655 0.034 +ATOM 36 CB ALA B 8 22.760 -0.300 -21.290 0.070 +ATOM 37 CA ALA B 9 25.426 1.770 -22.518 0.044 +ATOM 38 CB ALA B 9 24.894 2.276 -22.401 0.110 +ATOM 39 CA ALA B 10 28.090 0.198 -20.325 0.000 +ATOM 40 CB ALA B 10 28.155 0.299 -19.625 0.078 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8211.79 ENERGY -2.33950E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.302 0.413 0.417 0.005 +ATOM 3 CA ALA A 2 4.010 -3.843 0.000 0.013 +ATOM 4 CB ALA A 2 3.758 -4.309 0.545 0.005 +ATOM 5 CA ALA A 3 1.455 -3.942 -2.832 0.032 +ATOM 6 CB ALA A 3 1.135 -3.359 -3.125 0.013 +ATOM 7 CA ALA A 4 4.206 -4.166 -5.314 0.010 +ATOM 8 CB ALA A 4 4.504 -3.611 -5.621 0.041 +ATOM 9 CA ALA A 5 5.978 -6.854 -3.240 0.015 +ATOM 10 CB ALA A 5 6.093 -6.720 -2.499 0.034 +ATOM 11 CA ALA A 6 3.084 -9.254 -3.870 0.025 +ATOM 12 CB ALA A 6 2.524 -9.396 -3.400 0.028 +ATOM 13 CA ALA A 7 2.750 -7.977 -7.386 0.019 +ATOM 14 CB ALA A 7 2.704 -7.250 -7.416 0.014 +ATOM 15 CA ALA A 8 6.190 -9.370 -8.175 0.002 +ATOM 16 CB ALA A 8 6.819 -9.087 -7.903 0.013 +ATOM 17 CA ALA A 9 5.318 -12.388 -6.087 0.013 +ATOM 18 CB ALA A 9 4.924 -12.387 -5.451 0.014 +ATOM 19 CA ALA A 10 2.775 -13.434 -8.719 0.051 +ATOM 20 CB ALA A 10 2.507 -12.998 -9.216 0.055 +TER +ATOM 21 CA ALA B 1 7.340 -16.356 -11.070 0.014 +ATOM 22 CB ALA B 1 7.595 -16.790 -11.712 0.119 +ATOM 23 CA ALA B 2 10.637 -14.627 -10.581 0.056 +ATOM 24 CB ALA B 2 11.257 -15.027 -10.600 0.047 +ATOM 25 CA ALA B 3 12.093 -14.291 -14.081 0.029 +ATOM 26 CB ALA B 3 11.488 -13.918 -14.426 0.123 +ATOM 27 CA ALA B 4 14.688 -11.552 -14.510 0.034 +ATOM 28 CB ALA B 4 15.098 -11.547 -13.813 0.015 +ATOM 29 CA ALA B 5 16.845 -10.652 -17.601 0.019 +ATOM 30 CB ALA B 5 16.908 -10.838 -18.364 0.094 +ATOM 31 CA ALA B 6 17.085 -6.933 -18.309 0.028 +ATOM 32 CB ALA B 6 17.177 -6.278 -18.052 0.022 +ATOM 33 CA ALA B 7 19.339 -5.725 -21.143 0.039 +ATOM 34 CB ALA B 7 19.086 -5.274 -21.625 0.150 +ATOM 35 CA ALA B 8 22.990 -5.753 -20.066 0.029 +ATOM 36 CB ALA B 8 23.459 -6.335 -19.835 0.205 +ATOM 37 CA ALA B 9 25.084 -4.950 -23.092 0.028 +ATOM 38 CB ALA B 9 24.449 -5.227 -23.365 0.016 +ATOM 39 CA ALA B 10 28.364 -5.060 -21.157 0.000 +ATOM 40 CB ALA B 10 28.279 -4.659 -20.521 0.058 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8221.41 ENERGY -2.63181E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.209 0.359 0.509 0.012 +ATOM 3 CA ALA A 2 3.881 -3.814 0.000 0.004 +ATOM 4 CB ALA A 2 3.600 -4.422 0.402 0.030 +ATOM 5 CA ALA A 3 1.413 -3.995 -2.916 0.011 +ATOM 6 CB ALA A 3 1.125 -3.409 -3.190 0.011 +ATOM 7 CA ALA A 4 4.252 -4.659 -5.315 0.001 +ATOM 8 CB ALA A 4 4.751 -4.167 -5.435 0.035 +ATOM 9 CA ALA A 5 5.850 -7.003 -2.828 0.010 +ATOM 10 CB ALA A 5 6.182 -6.706 -2.219 0.025 +ATOM 11 CA ALA A 6 2.505 -8.774 -2.420 0.013 +ATOM 12 CB ALA A 6 1.902 -8.410 -2.289 0.048 +ATOM 13 CA ALA A 7 2.236 -9.052 -6.151 0.010 +ATOM 14 CB ALA A 7 2.158 -8.517 -6.666 0.009 +ATOM 15 CA ALA A 8 5.930 -10.078 -6.278 0.002 +ATOM 16 CB ALA A 8 6.452 -9.751 -5.826 0.056 +ATOM 17 CA ALA A 9 5.025 -13.077 -4.203 0.012 +ATOM 18 CB ALA A 9 4.484 -13.068 -3.701 0.002 +ATOM 19 CA ALA A 10 3.813 -14.951 -7.304 0.073 +ATOM 20 CB ALA A 10 3.852 -14.653 -7.966 0.064 +TER +ATOM 21 CA ALA B 1 6.371 -17.661 -9.995 0.016 +ATOM 22 CB ALA B 1 5.931 -17.062 -10.183 0.052 +ATOM 23 CA ALA B 2 9.689 -15.784 -10.397 0.016 +ATOM 24 CB ALA B 2 10.060 -15.704 -9.804 0.092 +ATOM 25 CA ALA B 3 11.299 -14.571 -13.601 0.089 +ATOM 26 CB ALA B 3 11.185 -14.280 -14.305 0.047 +ATOM 27 CA ALA B 4 14.551 -12.640 -12.977 0.054 +ATOM 28 CB ALA B 4 14.201 -12.499 -12.309 0.431 +ATOM 29 CA ALA B 5 16.413 -12.644 -16.315 0.010 +ATOM 30 CB ALA B 5 16.416 -13.296 -16.749 0.027 +ATOM 31 CA ALA B 6 17.516 -9.298 -17.700 0.048 +ATOM 32 CB ALA B 6 17.841 -8.677 -17.613 0.002 +ATOM 33 CA ALA B 7 20.088 -9.037 -20.439 0.010 +ATOM 34 CB ALA B 7 19.495 -8.811 -20.887 0.086 +ATOM 35 CA ALA B 8 23.033 -6.816 -19.505 0.005 +ATOM 36 CB ALA B 8 22.996 -6.555 -18.830 0.049 +ATOM 37 CA ALA B 9 25.987 -7.763 -21.722 0.017 +ATOM 38 CB ALA B 9 25.582 -7.602 -22.264 0.041 +ATOM 39 CA ALA B 10 28.740 -5.696 -23.258 0.000 +ATOM 40 CB ALA B 10 28.908 -5.272 -23.857 0.165 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8231.41 ENERGY -2.03074E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.220 0.264 0.545 0.009 +ATOM 3 CA ALA A 2 3.774 -3.805 0.000 0.004 +ATOM 4 CB ALA A 2 3.542 -4.395 0.265 0.004 +ATOM 5 CA ALA A 3 1.579 -3.840 -3.061 0.005 +ATOM 6 CB ALA A 3 0.960 -3.492 -3.281 0.008 +ATOM 7 CA ALA A 4 4.634 -4.405 -5.271 0.017 +ATOM 8 CB ALA A 4 5.123 -3.933 -5.542 0.012 +ATOM 9 CA ALA A 5 5.924 -6.924 -2.788 0.007 +ATOM 10 CB ALA A 5 6.247 -6.816 -2.092 0.042 +ATOM 11 CA ALA A 6 2.707 -8.902 -3.206 0.003 +ATOM 12 CB ALA A 6 2.096 -8.658 -2.961 0.008 +ATOM 13 CA ALA A 7 2.687 -8.378 -6.989 0.008 +ATOM 14 CB ALA A 7 2.859 -7.748 -7.330 0.009 +ATOM 15 CA ALA A 8 6.043 -9.995 -7.349 0.021 +ATOM 16 CB ALA A 8 6.646 -9.694 -7.070 0.047 +ATOM 17 CA ALA A 9 5.287 -12.691 -4.749 0.003 +ATOM 18 CB ALA A 9 4.766 -12.592 -4.230 0.012 +ATOM 19 CA ALA A 10 3.977 -14.989 -7.436 0.017 +ATOM 20 CB ALA A 10 4.045 -14.922 -8.156 0.058 +TER +ATOM 21 CA ALA B 1 6.365 -17.317 -13.001 0.007 +ATOM 22 CB ALA B 1 6.186 -16.865 -13.535 0.040 +ATOM 23 CA ALA B 2 9.360 -14.951 -13.208 0.063 +ATOM 24 CB ALA B 2 9.690 -15.370 -12.714 0.080 +ATOM 25 CA ALA B 3 11.454 -12.394 -15.158 0.042 +ATOM 26 CB ALA B 3 10.793 -12.296 -15.641 0.094 +ATOM 27 CA ALA B 4 14.275 -9.919 -14.448 0.018 +ATOM 28 CB ALA B 4 14.808 -10.477 -14.292 0.083 +ATOM 29 CA ALA B 5 15.671 -10.198 -17.922 0.029 +ATOM 30 CB ALA B 5 15.036 -10.437 -18.310 0.154 +ATOM 31 CA ALA B 6 18.571 -7.829 -17.575 0.004 +ATOM 32 CB ALA B 6 18.657 -7.350 -17.060 0.064 +ATOM 33 CA ALA B 7 21.814 -7.407 -19.496 0.016 +ATOM 34 CB ALA B 7 21.958 -7.961 -19.917 0.175 +ATOM 35 CA ALA B 8 23.398 -4.251 -21.007 0.026 +ATOM 36 CB ALA B 8 23.277 -3.706 -20.512 0.033 +ATOM 37 CA ALA B 9 26.311 -4.454 -23.528 0.046 +ATOM 38 CB ALA B 9 26.756 -4.663 -24.088 0.046 +ATOM 39 CA ALA B 10 29.102 -1.897 -23.827 0.000 +ATOM 40 CB ALA B 10 29.197 -1.238 -24.200 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8236.30 ENERGY -2.53453E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.041 +ATOM 2 CB ALA A 1 4.172 0.228 0.588 0.033 +ATOM 3 CA ALA A 2 3.856 -3.807 0.000 0.043 +ATOM 4 CB ALA A 2 4.000 -4.327 0.471 0.029 +ATOM 5 CA ALA A 3 1.752 -3.768 -3.142 0.025 +ATOM 6 CB ALA A 3 1.455 -3.190 -3.468 0.079 +ATOM 7 CA ALA A 4 4.826 -3.903 -5.412 0.027 +ATOM 8 CB ALA A 4 5.336 -3.357 -5.456 0.013 +ATOM 9 CA ALA A 5 6.269 -6.725 -3.330 0.019 +ATOM 10 CB ALA A 5 6.216 -6.775 -2.602 0.041 +ATOM 11 CA ALA A 6 3.355 -8.998 -4.054 0.002 +ATOM 12 CB ALA A 6 2.663 -8.876 -3.739 0.012 +ATOM 13 CA ALA A 7 3.274 -7.860 -7.694 0.032 +ATOM 14 CB ALA A 7 3.123 -7.221 -7.403 0.055 +ATOM 15 CA ALA A 8 6.667 -9.538 -8.120 0.048 +ATOM 16 CB ALA A 8 7.271 -9.218 -7.762 0.017 +ATOM 17 CA ALA A 9 5.661 -12.281 -5.687 0.018 +ATOM 18 CB ALA A 9 5.223 -12.155 -5.162 0.032 +ATOM 19 CA ALA A 10 3.763 -14.038 -8.432 0.003 +ATOM 20 CB ALA A 10 3.601 -13.746 -9.117 0.086 +TER +ATOM 21 CA ALA B 1 6.973 -15.556 -14.801 0.004 +ATOM 22 CB ALA B 1 6.433 -15.831 -15.219 0.009 +ATOM 23 CA ALA B 2 9.822 -13.157 -13.908 0.016 +ATOM 24 CB ALA B 2 10.433 -13.001 -13.464 0.035 +ATOM 25 CA ALA B 3 11.168 -11.300 -16.962 0.043 +ATOM 26 CB ALA B 3 10.694 -10.783 -16.739 0.171 +ATOM 27 CA ALA B 4 13.770 -8.653 -16.006 0.047 +ATOM 28 CB ALA B 4 14.200 -8.737 -15.347 0.075 +ATOM 29 CA ALA B 5 16.413 -7.439 -18.540 0.045 +ATOM 30 CB ALA B 5 16.504 -6.959 -19.131 0.043 +ATOM 31 CA ALA B 6 19.269 -5.113 -17.749 0.013 +ATOM 32 CB ALA B 6 19.404 -5.507 -17.174 0.043 +ATOM 33 CA ALA B 7 22.430 -5.261 -19.809 0.006 +ATOM 34 CB ALA B 7 22.596 -5.889 -20.174 0.080 +ATOM 35 CA ALA B 8 24.256 -2.268 -21.315 0.010 +ATOM 36 CB ALA B 8 24.031 -1.716 -20.902 0.013 +ATOM 37 CA ALA B 9 26.789 -1.072 -23.859 0.028 +ATOM 38 CB ALA B 9 26.333 -1.543 -24.303 0.010 +ATOM 39 CA ALA B 10 28.995 2.015 -23.891 0.000 +ATOM 40 CB ALA B 10 29.395 1.423 -23.786 0.188 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8246.30 ENERGY -3.01653E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.322 0.475 0.217 0.009 +ATOM 3 CA ALA A 2 4.020 -3.784 0.000 0.013 +ATOM 4 CB ALA A 2 4.211 -4.307 0.463 0.018 +ATOM 5 CA ALA A 3 1.293 -4.398 -2.555 0.009 +ATOM 6 CB ALA A 3 0.693 -3.939 -2.735 0.010 +ATOM 7 CA ALA A 4 3.889 -4.683 -5.247 0.032 +ATOM 8 CB ALA A 4 4.362 -4.125 -5.443 0.035 +ATOM 9 CA ALA A 5 5.730 -7.194 -3.019 0.030 +ATOM 10 CB ALA A 5 6.007 -7.065 -2.348 0.049 +ATOM 11 CA ALA A 6 2.398 -8.873 -2.248 0.022 +ATOM 12 CB ALA A 6 2.372 -8.434 -1.613 0.019 +ATOM 13 CA ALA A 7 2.402 -9.685 -5.973 0.012 +ATOM 14 CB ALA A 7 2.566 -9.509 -6.727 0.010 +ATOM 15 CA ALA A 8 5.881 -11.199 -5.471 0.015 +ATOM 16 CB ALA A 8 6.470 -10.894 -5.143 0.089 +ATOM 17 CA ALA A 9 4.435 -13.662 -2.973 0.017 +ATOM 18 CB ALA A 9 3.920 -13.440 -2.441 0.015 +ATOM 19 CA ALA A 10 2.766 -15.589 -5.831 0.038 +ATOM 20 CB ALA A 10 2.791 -15.410 -6.526 0.076 +TER +ATOM 21 CA ALA B 1 7.034 -16.938 -10.703 0.055 +ATOM 22 CB ALA B 1 6.318 -16.931 -10.880 0.149 +ATOM 23 CA ALA B 2 10.268 -14.894 -10.687 0.026 +ATOM 24 CB ALA B 2 10.964 -14.732 -10.563 0.018 +ATOM 25 CA ALA B 3 11.732 -13.535 -13.885 0.030 +ATOM 26 CB ALA B 3 11.488 -13.432 -14.613 0.031 +ATOM 27 CA ALA B 4 15.022 -11.641 -13.989 0.012 +ATOM 28 CB ALA B 4 15.694 -11.579 -13.790 0.077 +ATOM 29 CA ALA B 5 16.239 -9.528 -16.922 0.041 +ATOM 30 CB ALA B 5 15.753 -9.277 -17.480 0.035 +ATOM 31 CA ALA B 6 19.305 -7.468 -16.117 0.035 +ATOM 32 CB ALA B 6 19.546 -7.483 -15.391 0.017 +ATOM 33 CA ALA B 7 20.832 -8.345 -19.510 0.012 +ATOM 34 CB ALA B 7 20.411 -8.482 -20.170 0.130 +ATOM 35 CA ALA B 8 24.145 -6.448 -19.714 0.038 +ATOM 36 CB ALA B 8 24.858 -6.622 -19.497 0.022 +ATOM 37 CA ALA B 9 25.435 -7.889 -22.996 0.050 +ATOM 38 CB ALA B 9 25.472 -8.207 -23.645 0.032 +ATOM 39 CA ALA B 10 27.722 -5.482 -24.932 0.000 +ATOM 40 CB ALA B 10 28.192 -5.011 -24.649 0.121 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8256.30 ENERGY -2.40866E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.081 0.210 0.664 0.055 +ATOM 3 CA ALA A 2 3.846 -3.802 0.000 0.016 +ATOM 4 CB ALA A 2 3.538 -4.409 0.262 0.007 +ATOM 5 CA ALA A 3 0.983 -4.029 -2.454 0.003 +ATOM 6 CB ALA A 3 0.592 -3.373 -2.514 0.003 +ATOM 7 CA ALA A 4 3.495 -4.664 -5.232 0.013 +ATOM 8 CB ALA A 4 3.907 -4.034 -5.429 0.033 +ATOM 9 CA ALA A 5 5.237 -7.369 -3.268 0.042 +ATOM 10 CB ALA A 5 5.813 -7.370 -2.740 0.044 +ATOM 11 CA ALA A 6 1.940 -9.260 -3.079 0.007 +ATOM 12 CB ALA A 6 1.709 -9.068 -2.324 0.013 +ATOM 13 CA ALA A 7 1.447 -8.983 -6.818 0.019 +ATOM 14 CB ALA A 7 1.602 -8.425 -7.207 0.048 +ATOM 15 CA ALA A 8 4.758 -10.724 -7.436 0.025 +ATOM 16 CB ALA A 8 5.416 -10.421 -7.331 0.095 +ATOM 17 CA ALA A 9 3.955 -13.417 -4.801 0.001 +ATOM 18 CB ALA A 9 3.614 -13.126 -4.225 0.048 +ATOM 19 CA ALA A 10 1.547 -15.142 -7.105 0.002 +ATOM 20 CB ALA A 10 1.152 -14.795 -7.702 0.037 +TER +ATOM 21 CA ALA B 1 7.655 -13.520 -12.031 0.013 +ATOM 22 CB ALA B 1 7.104 -13.043 -12.213 0.008 +ATOM 23 CA ALA B 2 11.318 -12.668 -11.620 0.012 +ATOM 24 CB ALA B 2 11.969 -12.855 -11.806 0.017 +ATOM 25 CA ALA B 3 11.644 -10.277 -14.591 0.026 +ATOM 26 CB ALA B 3 11.269 -9.784 -14.898 0.149 +ATOM 27 CA ALA B 4 14.817 -8.145 -14.464 0.041 +ATOM 28 CB ALA B 4 15.433 -8.537 -14.593 0.134 +ATOM 29 CA ALA B 5 16.274 -5.876 -17.156 0.094 +ATOM 30 CB ALA B 5 15.550 -5.705 -17.341 0.012 +ATOM 31 CA ALA B 6 19.810 -4.406 -16.914 0.085 +ATOM 32 CB ALA B 6 20.338 -4.723 -16.629 0.088 +ATOM 33 CA ALA B 7 20.367 -2.638 -20.171 0.041 +ATOM 34 CB ALA B 7 20.227 -1.932 -20.197 0.028 +ATOM 35 CA ALA B 8 24.165 -2.583 -20.205 0.020 +ATOM 36 CB ALA B 8 24.804 -2.733 -19.772 0.043 +ATOM 37 CA ALA B 9 24.094 -5.053 -23.049 0.053 +ATOM 38 CB ALA B 9 23.416 -4.982 -23.309 0.016 +ATOM 39 CA ALA B 10 26.854 -3.462 -25.048 0.000 +ATOM 40 CB ALA B 10 27.414 -3.867 -25.246 0.079 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8264.63 ENERGY -2.91617E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.406 -0.092 0.498 0.116 +ATOM 3 CA ALA A 2 3.982 -3.801 0.000 0.000 +ATOM 4 CB ALA A 2 4.002 -4.292 0.554 0.044 +ATOM 5 CA ALA A 3 1.058 -3.881 -2.449 0.000 +ATOM 6 CB ALA A 3 0.653 -3.282 -2.603 0.019 +ATOM 7 CA ALA A 4 3.528 -3.868 -5.270 0.036 +ATOM 8 CB ALA A 4 4.080 -3.452 -5.155 0.047 +ATOM 9 CA ALA A 5 5.195 -6.977 -3.799 0.007 +ATOM 10 CB ALA A 5 5.628 -7.018 -3.203 0.011 +ATOM 11 CA ALA A 6 1.840 -8.688 -3.565 0.004 +ATOM 12 CB ALA A 6 1.122 -8.720 -3.563 0.013 +ATOM 13 CA ALA A 7 0.943 -7.456 -7.032 0.006 +ATOM 14 CB ALA A 7 1.020 -6.737 -7.206 0.043 +ATOM 15 CA ALA A 8 4.346 -8.748 -8.238 0.019 +ATOM 16 CB ALA A 8 4.933 -8.451 -8.691 0.005 +ATOM 17 CA ALA A 9 3.903 -11.878 -6.112 0.009 +ATOM 18 CB ALA A 9 3.611 -12.107 -5.411 0.021 +ATOM 19 CA ALA A 10 1.237 -13.438 -8.333 0.008 +ATOM 20 CB ALA A 10 0.650 -12.982 -8.357 0.015 +TER +ATOM 21 CA ALA B 1 7.614 -10.471 -12.575 0.049 +ATOM 22 CB ALA B 1 7.332 -9.908 -12.349 0.063 +ATOM 23 CA ALA B 2 11.345 -9.691 -12.640 0.033 +ATOM 24 CB ALA B 2 11.654 -10.263 -13.005 0.014 +ATOM 25 CA ALA B 3 12.427 -6.142 -13.665 0.030 +ATOM 26 CB ALA B 3 12.184 -5.497 -13.476 0.242 +ATOM 27 CA ALA B 4 15.841 -4.713 -14.514 0.019 +ATOM 28 CB ALA B 4 16.496 -5.122 -14.732 0.058 +ATOM 29 CA ALA B 5 16.970 -1.482 -16.138 0.019 +ATOM 30 CB ALA B 5 16.882 -0.849 -15.649 0.252 +ATOM 31 CA ALA B 6 19.968 -0.536 -18.217 0.013 +ATOM 32 CB ALA B 6 20.164 -0.450 -18.946 0.068 +ATOM 33 CA ALA B 7 20.909 3.056 -18.938 0.008 +ATOM 34 CB ALA B 7 21.353 3.574 -18.807 0.080 +ATOM 35 CA ALA B 8 24.414 1.827 -19.784 0.025 +ATOM 36 CB ALA B 8 24.835 1.455 -19.332 0.048 +ATOM 37 CA ALA B 9 22.949 -0.562 -22.356 0.017 +ATOM 38 CB ALA B 9 22.363 -0.603 -22.806 0.037 +ATOM 39 CA ALA B 10 26.434 -0.498 -23.874 0.000 +ATOM 40 CB ALA B 10 26.690 -0.471 -23.170 0.044 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8272.91 ENERGY -2.47446E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 3.923 0.597 0.379 0.010 +ATOM 3 CA ALA A 2 3.978 -3.761 0.000 0.019 +ATOM 4 CB ALA A 2 3.871 -4.177 0.571 0.015 +ATOM 5 CA ALA A 3 0.826 -3.749 -2.134 0.017 +ATOM 6 CB ALA A 3 0.195 -3.498 -2.376 0.050 +ATOM 7 CA ALA A 4 2.962 -3.568 -5.203 0.009 +ATOM 8 CB ALA A 4 3.475 -3.063 -5.090 0.017 +ATOM 9 CA ALA A 5 5.174 -6.345 -3.845 0.047 +ATOM 10 CB ALA A 5 5.537 -6.343 -3.189 0.046 +ATOM 11 CA ALA A 6 1.950 -8.225 -3.094 0.034 +ATOM 12 CB ALA A 6 1.482 -7.852 -2.653 0.031 +ATOM 13 CA ALA A 7 0.849 -7.320 -6.633 0.066 +ATOM 14 CB ALA A 7 0.578 -6.635 -6.877 0.009 +ATOM 15 CA ALA A 8 4.240 -8.253 -7.873 0.051 +ATOM 16 CB ALA A 8 4.929 -7.936 -7.963 0.060 +ATOM 17 CA ALA A 9 3.636 -11.648 -6.298 0.064 +ATOM 18 CB ALA A 9 3.774 -11.722 -5.555 0.038 +ATOM 19 CA ALA A 10 1.002 -12.703 -8.816 0.015 +ATOM 20 CB ALA A 10 0.474 -12.188 -9.041 0.048 +TER +ATOM 21 CA ALA B 1 7.798 -8.155 -11.911 0.032 +ATOM 22 CB ALA B 1 7.808 -7.516 -11.480 0.139 +ATOM 23 CA ALA B 2 11.362 -7.406 -12.774 0.019 +ATOM 24 CB ALA B 2 11.377 -7.680 -13.559 0.082 +ATOM 25 CA ALA B 3 13.522 -4.295 -12.515 0.015 +ATOM 26 CB ALA B 3 13.756 -4.095 -11.810 0.037 +ATOM 27 CA ALA B 4 16.222 -3.303 -15.057 0.021 +ATOM 28 CB ALA B 4 16.148 -3.278 -15.775 0.030 +ATOM 29 CA ALA B 5 16.767 0.286 -14.203 0.002 +ATOM 30 CB ALA B 5 17.333 0.495 -13.738 0.086 +ATOM 31 CA ALA B 6 19.506 1.411 -16.532 0.025 +ATOM 32 CB ALA B 6 19.685 1.338 -17.227 0.148 +ATOM 33 CA ALA B 7 20.583 4.672 -18.193 0.041 +ATOM 34 CB ALA B 7 20.369 5.337 -17.895 0.027 +ATOM 35 CA ALA B 8 24.096 3.321 -18.703 0.005 +ATOM 36 CB ALA B 8 24.485 2.970 -18.203 0.025 +ATOM 37 CA ALA B 9 23.511 1.383 -21.912 0.038 +ATOM 38 CB ALA B 9 22.823 1.669 -22.127 0.048 +ATOM 39 CA ALA B 10 25.854 -0.457 -24.332 0.000 +ATOM 40 CB ALA B 10 26.179 0.091 -23.973 0.039 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8281.28 ENERGY -2.21413E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.100 0.626 0.337 0.010 +ATOM 3 CA ALA A 2 3.982 -3.799 0.000 0.032 +ATOM 4 CB ALA A 2 3.858 -4.129 0.602 0.002 +ATOM 5 CA ALA A 3 0.706 -3.919 -2.046 0.004 +ATOM 6 CB ALA A 3 0.223 -3.367 -2.084 0.004 +ATOM 7 CA ALA A 4 2.728 -3.856 -5.287 0.013 +ATOM 8 CB ALA A 4 2.857 -3.371 -5.836 0.004 +ATOM 9 CA ALA A 5 5.238 -6.156 -3.578 0.022 +ATOM 10 CB ALA A 5 5.820 -5.990 -3.156 0.091 +ATOM 11 CA ALA A 6 2.488 -8.761 -3.201 0.010 +ATOM 12 CB ALA A 6 2.323 -8.592 -2.429 0.067 +ATOM 13 CA ALA A 7 1.104 -7.873 -6.664 0.011 +ATOM 14 CB ALA A 7 1.041 -7.149 -6.689 0.026 +ATOM 15 CA ALA A 8 4.346 -8.747 -8.455 0.012 +ATOM 16 CB ALA A 8 5.043 -8.448 -8.586 0.014 +ATOM 17 CA ALA A 9 4.101 -12.297 -7.085 0.016 +ATOM 18 CB ALA A 9 3.802 -12.448 -6.432 0.007 +ATOM 19 CA ALA A 10 2.401 -13.498 -10.242 0.033 +ATOM 20 CB ALA A 10 1.686 -13.709 -10.010 0.114 +TER +ATOM 21 CA ALA B 1 8.789 -7.564 -11.654 0.017 +ATOM 22 CB ALA B 1 9.260 -7.877 -11.156 0.008 +ATOM 23 CA ALA B 2 11.640 -6.291 -13.965 0.028 +ATOM 24 CB ALA B 2 11.381 -5.693 -14.386 0.023 +ATOM 25 CA ALA B 3 13.550 -3.489 -12.216 0.005 +ATOM 26 CB ALA B 3 13.654 -3.612 -11.501 0.046 +ATOM 27 CA ALA B 4 15.993 -2.161 -14.799 0.024 +ATOM 28 CB ALA B 4 15.895 -2.228 -15.577 0.010 +ATOM 29 CA ALA B 5 17.075 1.288 -13.536 0.006 +ATOM 30 CB ALA B 5 17.499 1.426 -12.968 0.097 +ATOM 31 CA ALA B 6 20.201 1.305 -15.685 0.031 +ATOM 32 CB ALA B 6 20.597 0.947 -16.219 0.016 +ATOM 33 CA ALA B 7 21.399 4.678 -17.142 0.027 +ATOM 34 CB ALA B 7 21.131 5.383 -16.959 0.046 +ATOM 35 CA ALA B 8 24.548 4.039 -19.236 0.047 +ATOM 36 CB ALA B 8 25.145 3.905 -18.859 0.121 +ATOM 37 CA ALA B 9 22.835 2.346 -22.259 0.110 +ATOM 38 CB ALA B 9 22.387 2.823 -22.456 0.019 +ATOM 39 CA ALA B 10 26.093 0.489 -22.977 0.000 +ATOM 40 CB ALA B 10 26.418 1.056 -23.262 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8284.22 ENERGY -1.47045E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.258 0.188 0.475 0.038 +ATOM 3 CA ALA A 2 4.028 -3.817 0.000 0.003 +ATOM 4 CB ALA A 2 4.060 -4.433 0.377 0.034 +ATOM 5 CA ALA A 3 0.912 -4.094 -2.104 0.004 +ATOM 6 CB ALA A 3 0.325 -3.609 -2.035 0.063 +ATOM 7 CA ALA A 4 2.805 -3.229 -5.271 0.012 +ATOM 8 CB ALA A 4 3.236 -2.731 -5.587 0.032 +ATOM 9 CA ALA A 5 5.540 -5.749 -4.328 0.008 +ATOM 10 CB ALA A 5 5.415 -5.320 -3.697 0.016 +ATOM 11 CA ALA A 6 2.900 -8.490 -3.986 0.017 +ATOM 12 CB ALA A 6 2.200 -8.158 -3.972 0.007 +ATOM 13 CA ALA A 7 1.241 -7.340 -7.215 0.029 +ATOM 14 CB ALA A 7 0.930 -6.715 -7.276 0.032 +ATOM 15 CA ALA A 8 4.606 -7.882 -8.956 0.021 +ATOM 16 CB ALA A 8 5.242 -7.480 -8.966 0.014 +ATOM 17 CA ALA A 9 4.379 -11.549 -8.147 0.010 +ATOM 18 CB ALA A 9 3.987 -11.913 -7.597 0.058 +ATOM 19 CA ALA A 10 2.995 -12.437 -11.566 0.036 +ATOM 20 CB ALA A 10 2.462 -12.454 -12.145 0.080 +TER +ATOM 21 CA ALA B 1 9.293 -6.454 -11.866 0.010 +ATOM 22 CB ALA B 1 9.785 -6.739 -11.480 0.013 +ATOM 23 CA ALA B 2 11.121 -3.933 -14.106 0.032 +ATOM 24 CB ALA B 2 11.099 -3.649 -14.825 0.093 +ATOM 25 CA ALA B 3 13.543 -1.638 -12.251 0.048 +ATOM 26 CB ALA B 3 13.599 -2.120 -11.677 0.001 +ATOM 27 CA ALA B 4 16.231 0.043 -14.309 0.023 +ATOM 28 CB ALA B 4 16.210 0.121 -15.082 0.041 +ATOM 29 CA ALA B 5 17.715 3.179 -12.640 0.047 +ATOM 30 CB ALA B 5 17.753 3.554 -12.059 0.002 +ATOM 31 CA ALA B 6 20.822 3.159 -14.924 0.012 +ATOM 32 CB ALA B 6 20.813 2.772 -15.546 0.036 +ATOM 33 CA ALA B 7 21.226 6.793 -16.052 0.015 +ATOM 34 CB ALA B 7 21.809 6.822 -15.504 0.083 +ATOM 35 CA ALA B 8 24.562 6.701 -17.955 0.022 +ATOM 36 CB ALA B 8 25.001 6.203 -18.302 0.047 +ATOM 37 CA ALA B 9 22.957 5.634 -21.235 0.023 +ATOM 38 CB ALA B 9 22.479 5.786 -21.782 0.056 +ATOM 39 CA ALA B 10 26.236 3.740 -21.518 0.000 +ATOM 40 CB ALA B 10 26.838 3.742 -22.086 0.053 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8294.22 ENERGY -2.18600E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 3.928 0.584 0.327 0.046 +ATOM 3 CA ALA A 2 3.895 -3.774 0.000 0.005 +ATOM 4 CB ALA A 2 3.867 -4.269 0.601 0.017 +ATOM 5 CA ALA A 3 0.752 -4.016 -2.045 0.004 +ATOM 6 CB ALA A 3 0.067 -3.765 -2.279 0.032 +ATOM 7 CA ALA A 4 2.466 -1.866 -4.704 0.005 +ATOM 8 CB ALA A 4 2.496 -1.119 -4.580 0.036 +ATOM 9 CA ALA A 5 5.330 -4.319 -4.802 0.014 +ATOM 10 CB ALA A 5 5.768 -4.877 -4.432 0.064 +ATOM 11 CA ALA A 6 2.799 -7.155 -4.936 0.004 +ATOM 12 CB ALA A 6 2.284 -7.256 -4.415 0.103 +ATOM 13 CA ALA A 7 1.349 -5.653 -8.108 0.009 +ATOM 14 CB ALA A 7 1.011 -5.057 -8.453 0.022 +ATOM 15 CA ALA A 8 4.924 -5.305 -9.352 0.012 +ATOM 16 CB ALA A 8 5.371 -4.758 -9.397 0.010 +ATOM 17 CA ALA A 9 5.197 -9.111 -9.623 0.017 +ATOM 18 CB ALA A 9 4.588 -9.530 -9.465 0.023 +ATOM 19 CA ALA A 10 4.407 -8.819 -13.288 0.031 +ATOM 20 CB ALA A 10 3.697 -8.592 -13.362 0.072 +TER +ATOM 21 CA ALA B 1 8.867 -2.568 -11.101 0.043 +ATOM 22 CB ALA B 1 9.192 -3.168 -11.145 0.055 +ATOM 23 CA ALA B 2 10.683 0.246 -12.675 0.038 +ATOM 24 CB ALA B 2 10.289 0.765 -13.025 0.051 +ATOM 25 CA ALA B 3 13.328 2.200 -10.766 0.004 +ATOM 26 CB ALA B 3 13.365 1.834 -10.158 0.010 +ATOM 27 CA ALA B 4 15.962 4.851 -11.689 0.024 +ATOM 28 CB ALA B 4 15.643 5.330 -12.126 0.009 +ATOM 29 CA ALA B 5 18.775 5.773 -9.311 0.003 +ATOM 30 CB ALA B 5 19.364 5.329 -9.203 0.260 +ATOM 31 CA ALA B 6 21.068 6.858 -12.155 0.026 +ATOM 32 CB ALA B 6 21.307 6.551 -12.751 0.011 +ATOM 33 CA ALA B 7 20.724 10.484 -13.096 0.005 +ATOM 34 CB ALA B 7 20.709 10.910 -12.469 0.183 +ATOM 35 CA ALA B 8 23.687 11.904 -14.884 0.049 +ATOM 36 CB ALA B 8 24.361 11.869 -14.601 0.023 +ATOM 37 CA ALA B 9 24.211 11.072 -18.505 0.060 +ATOM 38 CB ALA B 9 24.585 11.274 -19.059 0.104 +ATOM 39 CA ALA B 10 26.400 8.103 -17.618 0.000 +ATOM 40 CB ALA B 10 26.834 8.375 -18.121 0.194 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8304.05 ENERGY -1.91657E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.387 0.323 0.330 0.034 +ATOM 3 CA ALA A 2 3.655 -3.778 0.000 0.013 +ATOM 4 CB ALA A 2 3.418 -4.296 0.583 0.019 +ATOM 5 CA ALA A 3 0.567 -3.728 -2.153 0.022 +ATOM 6 CB ALA A 3 -0.061 -3.293 -1.830 0.059 +ATOM 7 CA ALA A 4 2.607 -2.515 -5.084 0.021 +ATOM 8 CB ALA A 4 2.885 -1.811 -5.171 0.053 +ATOM 9 CA ALA A 5 5.538 -4.757 -4.093 0.006 +ATOM 10 CB ALA A 5 5.742 -5.168 -3.561 0.038 +ATOM 11 CA ALA A 6 3.434 -7.781 -4.934 0.005 +ATOM 12 CB ALA A 6 3.035 -8.256 -4.505 0.032 +ATOM 13 CA ALA A 7 1.808 -6.063 -7.983 0.014 +ATOM 14 CB ALA A 7 1.473 -5.500 -7.622 0.065 +ATOM 15 CA ALA A 8 5.249 -4.909 -9.142 0.024 +ATOM 16 CB ALA A 8 5.658 -4.510 -8.759 0.017 +ATOM 17 CA ALA A 9 6.569 -8.476 -9.049 0.004 +ATOM 18 CB ALA A 9 6.187 -8.782 -8.517 0.033 +ATOM 19 CA ALA A 10 5.706 -9.038 -12.719 0.002 +ATOM 20 CB ALA A 10 5.020 -8.758 -12.732 0.184 +TER +ATOM 21 CA ALA B 1 8.651 -1.094 -10.397 0.018 +ATOM 22 CB ALA B 1 8.287 -1.029 -9.740 0.116 +ATOM 23 CA ALA B 2 11.558 1.145 -11.420 0.030 +ATOM 24 CB ALA B 2 11.478 1.684 -11.878 0.081 +ATOM 25 CA ALA B 3 14.769 1.851 -9.374 0.018 +ATOM 26 CB ALA B 3 15.194 1.285 -9.197 0.037 +ATOM 27 CA ALA B 4 16.625 4.460 -11.427 0.045 +ATOM 28 CB ALA B 4 16.296 4.998 -11.723 0.096 +ATOM 29 CA ALA B 5 18.912 5.783 -8.791 0.038 +ATOM 30 CB ALA B 5 19.479 5.544 -8.306 0.154 +ATOM 31 CA ALA B 6 20.946 7.599 -11.485 0.015 +ATOM 32 CB ALA B 6 21.438 7.097 -11.741 0.032 +ATOM 33 CA ALA B 7 20.104 10.476 -13.794 0.026 +ATOM 34 CB ALA B 7 19.550 10.906 -13.740 0.092 +ATOM 35 CA ALA B 8 23.575 11.185 -15.043 0.012 +ATOM 36 CB ALA B 8 24.091 11.356 -14.549 0.045 +ATOM 37 CA ALA B 9 25.492 10.770 -18.335 0.004 +ATOM 38 CB ALA B 9 26.153 11.144 -18.329 0.016 +ATOM 39 CA ALA B 10 27.048 7.483 -17.189 0.000 +ATOM 40 CB ALA B 10 27.689 7.699 -17.154 0.115 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8311.83 ENERGY -1.69674E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 3.909 0.603 0.397 0.012 +ATOM 3 CA ALA A 2 4.303 -3.734 0.000 0.024 +ATOM 4 CB ALA A 2 4.503 -4.241 0.535 0.019 +ATOM 5 CA ALA A 3 1.149 -4.362 -2.077 0.029 +ATOM 6 CB ALA A 3 0.444 -4.312 -1.836 0.050 +ATOM 7 CA ALA A 4 3.013 -3.058 -5.137 0.008 +ATOM 8 CB ALA A 4 3.280 -2.491 -5.566 0.010 +ATOM 9 CA ALA A 5 6.014 -4.933 -3.782 0.008 +ATOM 10 CB ALA A 5 6.422 -4.467 -3.394 0.002 +ATOM 11 CA ALA A 6 4.100 -8.172 -4.523 0.007 +ATOM 12 CB ALA A 6 3.719 -8.701 -4.193 0.070 +ATOM 13 CA ALA A 7 2.901 -6.667 -7.808 0.010 +ATOM 14 CB ALA A 7 2.223 -6.426 -7.999 0.010 +ATOM 15 CA ALA A 8 6.484 -5.674 -8.545 0.006 +ATOM 16 CB ALA A 8 6.170 -5.307 -8.004 0.084 +ATOM 17 CA ALA A 9 7.619 -9.084 -7.443 0.016 +ATOM 18 CB ALA A 9 7.344 -9.461 -6.860 0.083 +ATOM 19 CA ALA A 10 6.513 -10.514 -10.754 0.020 +ATOM 20 CB ALA A 10 6.146 -10.707 -11.351 0.023 +TER +ATOM 21 CA ALA B 1 9.716 -2.215 -10.958 0.033 +ATOM 22 CB ALA B 1 9.894 -1.887 -10.272 0.161 +ATOM 23 CA ALA B 2 12.173 0.599 -11.523 0.023 +ATOM 24 CB ALA B 2 11.883 1.267 -11.437 0.037 +ATOM 25 CA ALA B 3 15.350 0.649 -9.551 0.077 +ATOM 26 CB ALA B 3 15.809 0.380 -9.097 0.033 +ATOM 27 CA ALA B 4 17.965 2.884 -11.125 0.016 +ATOM 28 CB ALA B 4 18.166 2.950 -11.901 0.063 +ATOM 29 CA ALA B 5 19.159 6.391 -10.178 0.020 +ATOM 30 CB ALA B 5 19.509 6.874 -9.733 0.074 +ATOM 31 CA ALA B 6 21.914 6.032 -12.866 0.005 +ATOM 32 CB ALA B 6 22.487 5.943 -13.338 0.007 +ATOM 33 CA ALA B 7 20.659 8.460 -15.513 0.002 +ATOM 34 CB ALA B 7 20.217 9.088 -15.423 0.029 +ATOM 35 CA ALA B 8 24.198 9.710 -16.229 0.020 +ATOM 36 CB ALA B 8 24.546 9.602 -15.594 0.039 +ATOM 37 CA ALA B 9 25.625 7.854 -19.232 0.012 +ATOM 38 CB ALA B 9 26.002 8.304 -19.558 0.061 +ATOM 39 CA ALA B 10 28.642 5.789 -18.179 0.000 +ATOM 40 CB ALA B 10 29.407 5.877 -18.108 0.101 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8319.70 ENERGY -1.19833E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.294 0.210 0.523 0.065 +ATOM 3 CA ALA A 2 3.584 -3.802 0.000 0.018 +ATOM 4 CB ALA A 2 3.217 -4.357 0.322 0.004 +ATOM 5 CA ALA A 3 0.791 -3.711 -2.536 0.056 +ATOM 6 CB ALA A 3 0.257 -3.279 -2.793 0.050 +ATOM 7 CA ALA A 4 2.912 -1.485 -4.732 0.013 +ATOM 8 CB ALA A 4 2.654 -0.827 -4.612 0.019 +ATOM 9 CA ALA A 5 5.963 -3.608 -4.086 0.003 +ATOM 10 CB ALA A 5 6.203 -3.834 -3.411 0.044 +ATOM 11 CA ALA A 6 3.988 -6.704 -5.046 0.042 +ATOM 12 CB ALA A 6 3.614 -6.666 -4.395 0.026 +ATOM 13 CA ALA A 7 3.137 -5.223 -8.410 0.038 +ATOM 14 CB ALA A 7 2.582 -4.756 -8.419 0.025 +ATOM 15 CA ALA A 8 6.758 -4.004 -8.692 0.027 +ATOM 16 CB ALA A 8 7.302 -3.893 -8.219 0.070 +ATOM 17 CA ALA A 9 7.930 -7.601 -8.194 0.017 +ATOM 18 CB ALA A 9 7.592 -7.753 -7.578 0.053 +ATOM 19 CA ALA A 10 7.591 -8.145 -11.942 0.010 +ATOM 20 CB ALA A 10 7.382 -8.836 -11.665 0.114 +TER +ATOM 21 CA ALA B 1 10.662 -0.068 -11.002 0.008 +ATOM 22 CB ALA B 1 11.270 -0.484 -10.750 0.170 +ATOM 23 CA ALA B 2 13.027 2.912 -11.532 0.013 +ATOM 24 CB ALA B 2 12.685 3.649 -11.450 0.079 +ATOM 25 CA ALA B 3 15.089 3.175 -8.444 0.020 +ATOM 26 CB ALA B 3 15.167 2.474 -8.090 0.021 +ATOM 27 CA ALA B 4 18.302 4.641 -9.856 0.056 +ATOM 28 CB ALA B 4 18.745 4.857 -10.357 0.019 +ATOM 29 CA ALA B 5 18.577 8.474 -9.505 0.030 +ATOM 30 CB ALA B 5 18.450 9.061 -8.896 0.010 +ATOM 31 CA ALA B 6 22.104 8.618 -11.053 0.009 +ATOM 32 CB ALA B 6 22.667 8.141 -10.864 0.007 +ATOM 33 CA ALA B 7 21.174 10.575 -14.216 0.006 +ATOM 34 CB ALA B 7 20.626 11.007 -13.958 0.056 +ATOM 35 CA ALA B 8 24.038 12.893 -15.199 0.024 +ATOM 36 CB ALA B 8 24.584 13.307 -14.906 0.079 +ATOM 37 CA ALA B 9 25.856 10.034 -16.956 0.007 +ATOM 38 CB ALA B 9 26.007 10.028 -17.689 0.046 +ATOM 39 CA ALA B 10 29.650 9.210 -17.061 0.000 +ATOM 40 CB ALA B 10 30.176 9.125 -17.494 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8329.70 ENERGY -1.81942E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.017 +ATOM 2 CB ALA A 1 4.275 0.229 0.593 0.043 +ATOM 3 CA ALA A 2 3.896 -3.760 0.000 0.005 +ATOM 4 CB ALA A 2 3.703 -4.132 0.642 0.102 +ATOM 5 CA ALA A 3 1.651 -3.980 -3.099 0.029 +ATOM 6 CB ALA A 3 1.170 -3.464 -3.320 0.033 +ATOM 7 CA ALA A 4 4.487 -2.565 -5.097 0.013 +ATOM 8 CB ALA A 4 4.926 -2.038 -5.382 0.022 +ATOM 9 CA ALA A 5 7.045 -4.443 -3.023 0.011 +ATOM 10 CB ALA A 5 7.064 -3.911 -2.423 0.132 +ATOM 11 CA ALA A 6 5.365 -7.819 -3.757 0.030 +ATOM 12 CB ALA A 6 4.727 -8.099 -3.499 0.045 +ATOM 13 CA ALA A 7 4.314 -6.628 -7.217 0.005 +ATOM 14 CB ALA A 7 3.665 -6.293 -7.193 0.149 +ATOM 15 CA ALA A 8 7.926 -5.713 -8.034 0.004 +ATOM 16 CB ALA A 8 8.138 -5.196 -7.499 0.120 +ATOM 17 CA ALA A 9 9.394 -9.006 -6.797 0.006 +ATOM 18 CB ALA A 9 9.416 -8.889 -6.055 0.028 +ATOM 19 CA ALA A 10 7.968 -10.799 -9.823 0.013 +ATOM 20 CB ALA A 10 7.251 -10.949 -9.836 0.074 +TER +ATOM 21 CA ALA B 1 10.928 -1.982 -11.657 0.016 +ATOM 22 CB ALA B 1 10.274 -1.824 -11.321 0.027 +ATOM 23 CA ALA B 2 14.694 -2.041 -11.415 0.016 +ATOM 24 CB ALA B 2 14.928 -2.060 -12.079 0.083 +ATOM 25 CA ALA B 3 16.776 0.906 -10.062 0.045 +ATOM 26 CB ALA B 3 17.194 1.270 -9.581 0.038 +ATOM 27 CA ALA B 4 18.905 1.058 -13.132 0.068 +ATOM 28 CB ALA B 4 18.893 0.417 -13.411 0.046 +ATOM 29 CA ALA B 5 18.964 4.861 -13.159 0.015 +ATOM 30 CB ALA B 5 18.788 5.038 -12.471 0.021 +ATOM 31 CA ALA B 6 22.626 4.861 -14.074 0.001 +ATOM 32 CB ALA B 6 23.191 4.533 -14.038 0.031 +ATOM 33 CA ALA B 7 21.689 6.469 -17.354 0.008 +ATOM 34 CB ALA B 7 21.060 6.627 -17.713 0.044 +ATOM 35 CA ALA B 8 25.220 7.571 -18.202 0.008 +ATOM 36 CB ALA B 8 25.851 7.281 -17.870 0.043 +ATOM 37 CA ALA B 9 27.570 6.159 -20.960 0.026 +ATOM 38 CB ALA B 9 27.843 6.689 -21.294 0.095 +ATOM 39 CA ALA B 10 30.900 5.244 -19.451 0.000 +ATOM 40 CB ALA B 10 30.883 4.508 -19.695 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8339.31 ENERGY -2.11434E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.079 0.341 0.624 0.030 +ATOM 3 CA ALA A 2 4.134 -3.743 0.000 0.005 +ATOM 4 CB ALA A 2 3.695 -4.199 0.304 0.120 +ATOM 5 CA ALA A 3 2.798 -3.800 -3.557 0.003 +ATOM 6 CB ALA A 3 2.057 -4.023 -3.466 0.038 +ATOM 7 CA ALA A 4 5.447 -1.194 -4.548 0.007 +ATOM 8 CB ALA A 4 5.748 -0.664 -4.083 0.083 +ATOM 9 CA ALA A 5 8.058 -3.795 -3.868 0.015 +ATOM 10 CB ALA A 5 8.284 -3.977 -3.226 0.010 +ATOM 11 CA ALA A 6 5.780 -6.441 -5.463 0.005 +ATOM 12 CB ALA A 6 5.164 -6.848 -5.519 0.159 +ATOM 13 CA ALA A 7 6.021 -4.376 -8.601 0.017 +ATOM 14 CB ALA A 7 6.013 -3.574 -8.658 0.023 +ATOM 15 CA ALA A 8 9.833 -4.190 -8.300 0.029 +ATOM 16 CB ALA A 8 10.130 -3.899 -7.660 0.064 +ATOM 17 CA ALA A 9 10.127 -7.970 -7.874 0.015 +ATOM 18 CB ALA A 9 9.686 -7.952 -7.231 0.066 +ATOM 19 CA ALA A 10 8.577 -8.530 -11.331 0.018 +ATOM 20 CB ALA A 10 8.079 -8.957 -11.614 0.094 +TER +ATOM 21 CA ALA B 1 12.391 -0.943 -12.195 0.005 +ATOM 22 CB ALA B 1 11.989 -0.366 -12.016 0.025 +ATOM 23 CA ALA B 2 15.640 -1.389 -10.273 0.022 +ATOM 24 CB ALA B 2 15.778 -1.885 -10.817 0.163 +ATOM 25 CA ALA B 3 17.516 1.906 -10.415 0.016 +ATOM 26 CB ALA B 3 18.053 1.622 -9.968 0.013 +ATOM 27 CA ALA B 4 19.023 2.686 -13.844 0.013 +ATOM 28 CB ALA B 4 18.807 2.292 -14.499 0.049 +ATOM 29 CA ALA B 5 19.689 6.345 -13.174 0.023 +ATOM 30 CB ALA B 5 19.536 6.668 -12.638 0.084 +ATOM 31 CA ALA B 6 23.322 5.964 -14.220 0.013 +ATOM 32 CB ALA B 6 23.117 5.248 -14.320 0.021 +ATOM 33 CA ALA B 7 22.718 7.324 -17.705 0.033 +ATOM 34 CB ALA B 7 22.230 7.641 -18.118 0.007 +ATOM 35 CA ALA B 8 25.591 9.760 -17.034 0.012 +ATOM 36 CB ALA B 8 25.748 10.113 -16.378 0.030 +ATOM 37 CA ALA B 9 28.885 9.500 -18.944 0.097 +ATOM 38 CB ALA B 9 28.970 9.793 -19.654 0.073 +ATOM 39 CA ALA B 10 32.632 8.846 -19.005 0.000 +ATOM 40 CB ALA B 10 32.895 8.672 -19.678 0.142 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8346.89 ENERGY -1.65424E+01 +HELIX 1 H1 ALA 4 D 11 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.057 +ATOM 2 CB ALA A 1 4.139 0.227 0.612 0.045 +ATOM 3 CA ALA A 2 4.055 -3.801 0.000 0.002 +ATOM 4 CB ALA A 2 3.704 -4.376 0.275 0.106 +ATOM 5 CA ALA A 3 2.708 -3.827 -3.489 0.006 +ATOM 6 CB ALA A 3 2.062 -3.490 -3.734 0.026 +ATOM 7 CA ALA A 4 5.691 -1.913 -4.601 0.011 +ATOM 8 CB ALA A 4 5.677 -1.228 -4.440 0.040 +ATOM 9 CA ALA A 5 8.006 -4.811 -3.805 0.017 +ATOM 10 CB ALA A 5 8.169 -5.053 -3.082 0.044 +ATOM 11 CA ALA A 6 5.869 -7.193 -5.917 0.011 +ATOM 12 CB ALA A 6 5.225 -7.313 -5.647 0.018 +ATOM 13 CA ALA A 7 6.876 -5.042 -8.890 0.016 +ATOM 14 CB ALA A 7 6.747 -4.475 -9.330 0.093 +ATOM 15 CA ALA A 8 10.502 -5.173 -7.845 0.009 +ATOM 16 CB ALA A 8 10.915 -4.627 -7.480 0.015 +ATOM 17 CA ALA A 9 10.279 -8.937 -7.188 0.029 +ATOM 18 CB ALA A 9 9.757 -9.434 -7.055 0.021 +ATOM 19 CA ALA A 10 8.848 -9.805 -10.602 0.028 +ATOM 20 CB ALA A 10 8.243 -10.066 -10.924 0.042 +TER +ATOM 21 CA ALA B 1 12.911 -4.126 -12.107 0.019 +ATOM 22 CB ALA B 1 12.750 -3.332 -12.261 0.032 +ATOM 23 CA ALA B 2 16.452 -3.453 -10.880 0.038 +ATOM 24 CB ALA B 2 16.531 -4.189 -10.696 0.022 +ATOM 25 CA ALA B 3 17.227 0.177 -11.731 0.019 +ATOM 26 CB ALA B 3 17.831 -0.030 -11.260 0.019 +ATOM 27 CA ALA B 4 18.616 0.196 -15.302 0.028 +ATOM 28 CB ALA B 4 18.018 0.100 -15.627 0.030 +ATOM 29 CA ALA B 5 20.027 3.792 -15.598 0.019 +ATOM 30 CB ALA B 5 20.064 4.291 -15.012 0.067 +ATOM 31 CA ALA B 6 23.593 2.651 -16.108 0.031 +ATOM 32 CB ALA B 6 23.932 2.075 -16.323 0.049 +ATOM 33 CA ALA B 7 23.644 3.738 -19.735 0.003 +ATOM 34 CB ALA B 7 23.132 3.855 -20.258 0.022 +ATOM 35 CA ALA B 8 26.261 6.375 -18.905 0.006 +ATOM 36 CB ALA B 8 26.380 6.267 -18.205 0.124 +ATOM 37 CA ALA B 9 28.919 6.197 -21.562 0.032 +ATOM 38 CB ALA B 9 28.706 6.247 -22.291 0.074 +ATOM 39 CA ALA B 10 31.796 8.339 -20.339 0.000 +ATOM 40 CB ALA B 10 32.331 7.792 -20.267 0.206 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8356.89 ENERGY -2.05498E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.016 +ATOM 2 CB ALA A 1 4.256 0.332 0.526 0.089 +ATOM 3 CA ALA A 2 3.584 -3.752 0.000 0.005 +ATOM 4 CB ALA A 2 3.133 -3.987 0.603 0.081 +ATOM 5 CA ALA A 3 2.719 -3.954 -3.697 0.026 +ATOM 6 CB ALA A 3 2.491 -3.390 -4.120 0.022 +ATOM 7 CA ALA A 4 6.267 -3.249 -4.815 0.012 +ATOM 8 CB ALA A 4 6.602 -2.761 -5.252 0.084 +ATOM 9 CA ALA A 5 7.528 -5.533 -2.060 0.009 +ATOM 10 CB ALA A 5 7.291 -5.637 -1.439 0.031 +ATOM 11 CA ALA A 6 5.330 -8.213 -3.568 0.021 +ATOM 12 CB ALA A 6 4.665 -8.474 -3.336 0.073 +ATOM 13 CA ALA A 7 6.661 -7.215 -6.949 0.005 +ATOM 14 CB ALA A 7 6.482 -6.578 -7.316 0.050 +ATOM 15 CA ALA A 8 10.067 -7.104 -5.324 0.032 +ATOM 16 CB ALA A 8 10.290 -6.556 -4.842 0.050 +ATOM 17 CA ALA A 9 9.591 -10.658 -4.178 0.017 +ATOM 18 CB ALA A 9 9.085 -10.406 -3.677 0.035 +ATOM 19 CA ALA A 10 8.841 -11.846 -7.739 0.045 +ATOM 20 CB ALA A 10 9.074 -11.804 -8.450 0.077 +TER +ATOM 21 CA ALA B 1 12.490 -8.576 -10.726 0.014 +ATOM 22 CB ALA B 1 11.875 -8.334 -10.483 0.004 +ATOM 23 CA ALA B 2 16.143 -7.573 -10.099 0.036 +ATOM 24 CB ALA B 2 16.573 -7.921 -9.627 0.105 +ATOM 25 CA ALA B 3 17.818 -4.990 -12.235 0.052 +ATOM 26 CB ALA B 3 18.081 -4.842 -11.589 0.029 +ATOM 27 CA ALA B 4 18.267 -6.072 -15.817 0.026 +ATOM 28 CB ALA B 4 17.604 -6.109 -15.932 0.076 +ATOM 29 CA ALA B 5 20.266 -3.327 -17.459 0.005 +ATOM 30 CB ALA B 5 20.212 -2.602 -17.440 0.005 +ATOM 31 CA ALA B 6 23.439 -5.264 -16.945 0.040 +ATOM 32 CB ALA B 6 23.358 -5.925 -16.557 0.068 +ATOM 33 CA ALA B 7 24.123 -5.553 -20.707 0.009 +ATOM 34 CB ALA B 7 23.731 -5.584 -21.320 0.087 +ATOM 35 CA ALA B 8 26.719 -2.721 -20.730 0.019 +ATOM 36 CB ALA B 8 27.094 -2.852 -20.137 0.058 +ATOM 37 CA ALA B 9 29.255 -1.534 -23.322 0.036 +ATOM 38 CB ALA B 9 29.178 -2.156 -23.689 0.060 +ATOM 39 CA ALA B 10 30.835 1.551 -24.932 0.000 +ATOM 40 CB ALA B 10 31.269 2.156 -24.731 0.034 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8366.89 ENERGY -3.35133E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.076 +ATOM 2 CB ALA A 1 4.280 0.483 0.199 0.013 +ATOM 3 CA ALA A 2 3.999 -3.789 0.000 0.029 +ATOM 4 CB ALA A 2 3.568 -4.215 0.385 0.164 +ATOM 5 CA ALA A 3 4.061 -4.009 -3.835 0.014 +ATOM 6 CB ALA A 3 3.695 -3.526 -4.303 0.092 +ATOM 7 CA ALA A 4 7.749 -3.039 -3.768 0.009 +ATOM 8 CB ALA A 4 7.988 -2.332 -3.581 0.016 +ATOM 9 CA ALA A 5 8.350 -5.589 -1.013 0.006 +ATOM 10 CB ALA A 5 8.057 -5.571 -0.376 0.020 +ATOM 11 CA ALA A 6 6.211 -8.178 -2.736 0.018 +ATOM 12 CB ALA A 6 5.501 -7.965 -2.641 0.012 +ATOM 13 CA ALA A 7 7.774 -7.453 -6.099 0.007 +ATOM 14 CB ALA A 7 7.730 -6.787 -6.476 0.029 +ATOM 15 CA ALA A 8 11.203 -8.002 -4.504 0.011 +ATOM 16 CB ALA A 8 11.688 -7.509 -4.281 0.076 +ATOM 17 CA ALA A 9 9.917 -11.113 -2.762 0.023 +ATOM 18 CB ALA A 9 9.377 -11.472 -2.507 0.069 +ATOM 19 CA ALA A 10 10.198 -13.228 -5.928 0.009 +ATOM 20 CB ALA A 10 9.912 -12.808 -6.518 0.059 +TER +ATOM 21 CA ALA B 1 13.338 -10.734 -8.463 0.033 +ATOM 22 CB ALA B 1 13.375 -10.033 -8.286 0.016 +ATOM 23 CA ALA B 2 16.868 -10.542 -9.848 0.017 +ATOM 24 CB ALA B 2 17.138 -11.186 -9.976 0.054 +ATOM 25 CA ALA B 3 18.514 -7.999 -12.141 0.049 +ATOM 26 CB ALA B 3 18.435 -7.831 -11.435 0.059 +ATOM 27 CA ALA B 4 20.314 -10.040 -14.757 0.127 +ATOM 28 CB ALA B 4 19.936 -10.589 -14.957 0.124 +ATOM 29 CA ALA B 5 22.143 -8.506 -17.655 0.038 +ATOM 30 CB ALA B 5 22.286 -7.855 -17.767 0.110 +ATOM 31 CA ALA B 6 25.525 -9.835 -16.406 0.014 +ATOM 32 CB ALA B 6 25.470 -10.301 -15.799 0.062 +ATOM 33 CA ALA B 7 26.934 -10.088 -19.870 0.038 +ATOM 34 CB ALA B 7 26.786 -10.620 -20.398 0.064 +ATOM 35 CA ALA B 8 27.155 -6.327 -20.151 0.056 +ATOM 36 CB ALA B 8 27.419 -5.837 -19.667 0.065 +ATOM 37 CA ALA B 9 29.889 -6.560 -22.737 0.062 +ATOM 38 CB ALA B 9 29.891 -7.280 -22.689 0.005 +ATOM 39 CA ALA B 10 30.292 -4.590 -25.968 0.000 +ATOM 40 CB ALA B 10 30.805 -4.147 -26.165 0.048 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8376.89 ENERGY -2.83213E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.089 0.630 0.268 0.023 +ATOM 3 CA ALA A 2 3.737 -3.787 0.000 0.019 +ATOM 4 CB ALA A 2 3.443 -4.274 0.536 0.012 +ATOM 5 CA ALA A 3 3.875 -3.659 -3.746 0.032 +ATOM 6 CB ALA A 3 3.583 -3.149 -4.223 0.043 +ATOM 7 CA ALA A 4 7.621 -3.274 -3.516 0.003 +ATOM 8 CB ALA A 4 7.602 -2.532 -3.285 0.009 +ATOM 9 CA ALA A 5 7.775 -6.025 -0.848 0.021 +ATOM 10 CB ALA A 5 7.557 -6.004 -0.114 0.012 +ATOM 11 CA ALA A 6 5.912 -8.393 -3.108 0.004 +ATOM 12 CB ALA A 6 5.564 -8.590 -3.782 0.024 +ATOM 13 CA ALA A 7 8.508 -7.686 -5.805 0.018 +ATOM 14 CB ALA A 7 8.727 -7.017 -6.126 0.030 +ATOM 15 CA ALA A 8 11.223 -8.555 -3.222 0.018 +ATOM 16 CB ALA A 8 11.253 -8.165 -2.630 0.016 +ATOM 17 CA ALA A 9 9.227 -11.571 -2.033 0.002 +ATOM 18 CB ALA A 9 8.468 -11.611 -1.853 0.073 +ATOM 19 CA ALA A 10 9.777 -13.308 -5.407 0.012 +ATOM 20 CB ALA A 10 10.036 -13.127 -6.101 0.024 +TER +ATOM 21 CA ALA B 1 14.490 -11.830 -6.885 0.004 +ATOM 22 CB ALA B 1 14.264 -11.157 -6.844 0.118 +ATOM 23 CA ALA B 2 16.901 -11.960 -9.839 0.089 +ATOM 24 CB ALA B 2 17.130 -12.580 -10.156 0.011 +ATOM 25 CA ALA B 3 17.984 -11.318 -13.427 0.008 +ATOM 26 CB ALA B 3 17.595 -10.714 -13.340 0.215 +ATOM 27 CA ALA B 4 21.628 -12.049 -13.941 0.008 +ATOM 28 CB ALA B 4 22.040 -12.645 -13.830 0.036 +ATOM 29 CA ALA B 5 23.121 -10.774 -17.236 0.018 +ATOM 30 CB ALA B 5 22.923 -10.110 -17.452 0.020 +ATOM 31 CA ALA B 6 26.781 -11.135 -16.207 0.040 +ATOM 32 CB ALA B 6 27.084 -11.250 -15.565 0.087 +ATOM 33 CA ALA B 7 27.984 -11.652 -19.795 0.034 +ATOM 34 CB ALA B 7 27.981 -12.117 -20.384 0.001 +ATOM 35 CA ALA B 8 26.495 -8.241 -20.886 0.062 +ATOM 36 CB ALA B 8 26.320 -7.765 -20.324 0.007 +ATOM 37 CA ALA B 9 29.713 -6.907 -22.479 0.035 +ATOM 38 CB ALA B 9 30.213 -6.519 -22.126 0.097 +ATOM 39 CA ALA B 10 29.750 -9.103 -25.594 0.000 +ATOM 40 CB ALA B 10 29.835 -9.580 -26.179 0.144 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8386.89 ENERGY -2.47996E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.225 0.353 0.509 0.008 +ATOM 3 CA ALA A 2 3.990 -3.804 0.000 0.005 +ATOM 4 CB ALA A 2 3.425 -4.253 0.133 0.017 +ATOM 5 CA ALA A 3 4.775 -3.747 -3.702 0.004 +ATOM 6 CB ALA A 3 4.960 -3.037 -3.993 0.089 +ATOM 7 CA ALA A 4 8.447 -3.830 -2.873 0.008 +ATOM 8 CB ALA A 4 8.945 -3.304 -2.990 0.076 +ATOM 9 CA ALA A 5 7.823 -6.444 -0.183 0.011 +ATOM 10 CB ALA A 5 7.475 -6.101 0.371 0.026 +ATOM 11 CA ALA A 6 6.331 -8.654 -2.887 0.018 +ATOM 12 CB ALA A 6 5.684 -8.253 -3.192 0.045 +ATOM 13 CA ALA A 7 9.366 -7.944 -4.997 0.008 +ATOM 14 CB ALA A 7 9.511 -7.325 -5.337 0.042 +ATOM 15 CA ALA A 8 11.461 -8.723 -1.953 0.014 +ATOM 16 CB ALA A 8 11.321 -8.302 -1.314 0.016 +ATOM 17 CA ALA A 9 9.630 -11.967 -1.374 0.007 +ATOM 18 CB ALA A 9 8.931 -11.863 -1.462 0.006 +ATOM 19 CA ALA A 10 11.329 -13.640 -4.382 0.053 +ATOM 20 CB ALA A 10 11.481 -13.343 -5.042 0.002 +TER +ATOM 21 CA ALA B 1 14.953 -13.633 -7.830 0.041 +ATOM 22 CB ALA B 1 14.975 -13.173 -8.321 0.089 +ATOM 23 CA ALA B 2 18.564 -14.355 -8.483 0.038 +ATOM 24 CB ALA B 2 19.182 -14.842 -8.592 0.038 +ATOM 25 CA ALA B 3 19.056 -14.058 -12.239 0.022 +ATOM 26 CB ALA B 3 18.340 -14.134 -12.358 0.019 +ATOM 27 CA ALA B 4 22.573 -12.964 -13.028 0.043 +ATOM 28 CB ALA B 4 23.080 -13.117 -12.469 0.041 +ATOM 29 CA ALA B 5 24.797 -13.085 -16.101 0.046 +ATOM 30 CB ALA B 5 24.715 -12.870 -16.830 0.020 +ATOM 31 CA ALA B 6 28.249 -11.668 -15.795 0.025 +ATOM 32 CB ALA B 6 28.158 -11.694 -15.034 0.007 +ATOM 33 CA ALA B 7 29.026 -12.786 -19.394 0.036 +ATOM 34 CB ALA B 7 28.792 -13.508 -19.714 0.013 +ATOM 35 CA ALA B 8 26.967 -10.002 -20.993 0.034 +ATOM 36 CB ALA B 8 27.115 -9.282 -20.789 0.059 +ATOM 37 CA ALA B 9 29.053 -9.952 -24.151 0.043 +ATOM 38 CB ALA B 9 28.906 -9.254 -24.259 0.032 +ATOM 39 CA ALA B 10 31.557 -12.417 -22.741 0.000 +ATOM 40 CB ALA B 10 32.116 -12.270 -22.224 0.173 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8396.61 ENERGY -2.80123E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.263 0.333 0.535 0.019 +ATOM 3 CA ALA A 2 3.800 -3.803 0.000 0.003 +ATOM 4 CB ALA A 2 3.281 -4.268 -0.121 0.012 +ATOM 5 CA ALA A 3 5.707 -3.837 -3.280 0.004 +ATOM 6 CB ALA A 3 5.693 -3.491 -3.966 0.015 +ATOM 7 CA ALA A 4 9.020 -3.563 -1.491 0.022 +ATOM 8 CB ALA A 4 9.668 -3.368 -1.116 0.022 +ATOM 9 CA ALA A 5 7.852 -6.401 0.816 0.005 +ATOM 10 CB ALA A 5 7.363 -5.996 1.268 0.019 +ATOM 11 CA ALA A 6 6.746 -8.320 -2.276 0.018 +ATOM 12 CB ALA A 6 6.142 -7.832 -2.335 0.049 +ATOM 13 CA ALA A 7 9.973 -7.392 -3.969 0.006 +ATOM 14 CB ALA A 7 9.635 -6.741 -4.095 0.054 +ATOM 15 CA ALA A 8 11.857 -8.569 -0.906 0.007 +ATOM 16 CB ALA A 8 12.073 -8.270 -0.295 0.011 +ATOM 17 CA ALA A 9 10.000 -11.875 -0.969 0.014 +ATOM 18 CB ALA A 9 9.325 -11.842 -1.278 0.038 +ATOM 19 CA ALA A 10 12.599 -13.496 -3.234 0.003 +ATOM 20 CB ALA A 10 12.685 -13.798 -3.908 0.017 +TER +ATOM 21 CA ALA B 1 15.540 -16.004 -6.419 0.042 +ATOM 22 CB ALA B 1 15.366 -16.051 -7.104 0.126 +ATOM 23 CA ALA B 2 18.661 -14.804 -8.139 0.022 +ATOM 24 CB ALA B 2 19.168 -14.481 -7.630 0.043 +ATOM 25 CA ALA B 3 20.682 -16.033 -11.105 0.008 +ATOM 26 CB ALA B 3 20.213 -16.197 -11.666 0.139 +ATOM 27 CA ALA B 4 23.523 -13.552 -10.783 0.055 +ATOM 28 CB ALA B 4 24.063 -13.783 -10.279 0.133 +ATOM 29 CA ALA B 5 25.452 -13.393 -14.020 0.013 +ATOM 30 CB ALA B 5 25.208 -13.672 -14.627 0.038 +ATOM 31 CA ALA B 6 28.287 -11.339 -15.576 0.005 +ATOM 32 CB ALA B 6 28.820 -11.051 -15.185 0.021 +ATOM 33 CA ALA B 7 28.871 -14.264 -17.972 0.030 +ATOM 34 CB ALA B 7 28.719 -14.978 -17.747 0.022 +ATOM 35 CA ALA B 8 27.562 -12.585 -21.203 0.035 +ATOM 36 CB ALA B 8 27.529 -11.809 -21.104 0.214 +ATOM 37 CA ALA B 9 30.381 -12.754 -23.761 0.057 +ATOM 38 CB ALA B 9 30.143 -13.176 -24.312 0.034 +ATOM 39 CA ALA B 10 33.665 -10.825 -23.985 0.000 +ATOM 40 CB ALA B 10 34.129 -10.387 -24.358 0.189 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8406.34 ENERGY -2.21216E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.256 0.304 0.515 0.026 +ATOM 3 CA ALA A 2 3.978 -3.780 0.000 0.003 +ATOM 4 CB ALA A 2 3.490 -4.278 -0.227 0.015 +ATOM 5 CA ALA A 3 6.148 -3.711 -3.118 0.003 +ATOM 6 CB ALA A 3 6.474 -3.312 -3.661 0.002 +ATOM 7 CA ALA A 4 9.300 -3.420 -0.962 0.024 +ATOM 8 CB ALA A 4 9.523 -2.839 -0.492 0.043 +ATOM 9 CA ALA A 5 8.337 -6.468 1.081 0.024 +ATOM 10 CB ALA A 5 7.800 -6.486 1.502 0.066 +ATOM 11 CA ALA A 6 7.640 -8.356 -2.117 0.006 +ATOM 12 CB ALA A 6 7.323 -8.023 -2.749 0.048 +ATOM 13 CA ALA A 7 11.077 -7.270 -3.330 0.012 +ATOM 14 CB ALA A 7 11.292 -6.585 -3.574 0.051 +ATOM 15 CA ALA A 8 12.566 -8.659 -0.078 0.013 +ATOM 16 CB ALA A 8 12.313 -8.448 0.627 0.012 +ATOM 17 CA ALA A 9 10.818 -11.973 -0.389 0.010 +ATOM 18 CB ALA A 9 10.032 -12.063 -0.365 0.022 +ATOM 19 CA ALA A 10 13.084 -13.074 -3.254 0.015 +ATOM 20 CB ALA A 10 13.516 -12.918 -3.850 0.024 +TER +ATOM 21 CA ALA B 1 16.120 -17.043 -4.976 0.022 +ATOM 22 CB ALA B 1 16.213 -17.588 -5.513 0.080 +ATOM 23 CA ALA B 2 19.100 -15.565 -6.835 0.051 +ATOM 24 CB ALA B 2 19.631 -15.172 -6.563 0.033 +ATOM 25 CA ALA B 3 22.030 -16.513 -9.038 0.006 +ATOM 26 CB ALA B 3 22.311 -17.178 -9.237 0.095 +ATOM 27 CA ALA B 4 23.370 -13.512 -11.027 0.010 +ATOM 28 CB ALA B 4 23.515 -12.800 -10.769 0.134 +ATOM 29 CA ALA B 5 26.576 -14.390 -12.815 0.010 +ATOM 30 CB ALA B 5 26.318 -15.056 -13.088 0.022 +ATOM 31 CA ALA B 6 28.331 -12.164 -15.291 0.030 +ATOM 32 CB ALA B 6 28.938 -12.233 -14.866 0.098 +ATOM 33 CA ALA B 7 29.394 -15.200 -17.436 0.047 +ATOM 34 CB ALA B 7 28.867 -15.632 -17.576 0.025 +ATOM 35 CA ALA B 8 30.324 -14.951 -21.143 0.083 +ATOM 36 CB ALA B 8 29.783 -14.631 -21.661 0.079 +ATOM 37 CA ALA B 9 32.922 -14.241 -23.806 0.018 +ATOM 38 CB ALA B 9 33.105 -14.586 -24.440 0.022 +ATOM 39 CA ALA B 10 32.571 -10.888 -25.456 0.000 +ATOM 40 CB ALA B 10 32.273 -10.528 -25.987 0.191 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8415.05 ENERGY -2.69063E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.246 0.179 0.535 0.002 +ATOM 3 CA ALA A 2 3.795 -3.827 0.000 0.040 +ATOM 4 CB ALA A 2 3.310 -4.277 -0.217 0.056 +ATOM 5 CA ALA A 3 6.111 -3.838 -3.083 0.009 +ATOM 6 CB ALA A 3 5.841 -3.424 -3.628 0.055 +ATOM 7 CA ALA A 4 9.155 -3.361 -0.890 0.022 +ATOM 8 CB ALA A 4 9.248 -2.910 -0.347 0.015 +ATOM 9 CA ALA A 5 7.941 -6.250 1.191 0.006 +ATOM 10 CB ALA A 5 7.267 -6.306 1.465 0.098 +ATOM 11 CA ALA A 6 7.911 -8.424 -1.886 0.003 +ATOM 12 CB ALA A 6 7.592 -8.683 -2.489 0.052 +ATOM 13 CA ALA A 7 11.436 -7.254 -2.586 0.007 +ATOM 14 CB ALA A 7 11.566 -6.603 -2.933 0.027 +ATOM 15 CA ALA A 8 12.294 -8.427 0.919 0.013 +ATOM 16 CB ALA A 8 12.163 -8.068 1.530 0.114 +ATOM 17 CA ALA A 9 10.212 -11.556 0.322 0.002 +ATOM 18 CB ALA A 9 9.549 -11.531 0.068 0.009 +ATOM 19 CA ALA A 10 12.426 -12.333 -2.675 0.023 +ATOM 20 CB ALA A 10 12.846 -11.879 -3.058 0.043 +TER +ATOM 21 CA ALA B 1 16.874 -17.606 -2.723 0.011 +ATOM 22 CB ALA B 1 16.846 -18.373 -2.691 0.083 +ATOM 23 CA ALA B 2 18.561 -15.321 -5.285 0.005 +ATOM 24 CB ALA B 2 18.786 -14.664 -5.018 0.027 +ATOM 25 CA ALA B 3 21.811 -16.404 -6.944 0.028 +ATOM 26 CB ALA B 3 21.896 -17.128 -7.114 0.091 +ATOM 27 CA ALA B 4 23.710 -15.324 -10.047 0.027 +ATOM 28 CB ALA B 4 23.812 -14.595 -10.012 0.022 +ATOM 29 CA ALA B 5 26.560 -16.071 -12.489 0.039 +ATOM 30 CB ALA B 5 26.958 -16.676 -12.657 0.088 +ATOM 31 CA ALA B 6 27.469 -14.592 -15.801 0.017 +ATOM 32 CB ALA B 6 27.853 -14.001 -15.679 0.045 +ATOM 33 CA ALA B 7 30.546 -16.672 -16.221 0.043 +ATOM 34 CB ALA B 7 30.662 -17.412 -16.109 0.134 +ATOM 35 CA ALA B 8 30.321 -16.600 -19.938 0.003 +ATOM 36 CB ALA B 8 29.718 -16.994 -20.051 0.042 +ATOM 37 CA ALA B 9 32.792 -14.482 -21.999 0.019 +ATOM 38 CB ALA B 9 33.567 -14.349 -22.165 0.080 +ATOM 39 CA ALA B 10 31.858 -15.822 -25.475 0.000 +ATOM 40 CB ALA B 10 32.086 -16.545 -25.735 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8423.03 ENERGY -2.19352E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.229 0.192 0.590 0.006 +ATOM 3 CA ALA A 2 4.112 -3.780 0.000 0.010 +ATOM 4 CB ALA A 2 3.446 -3.847 0.366 0.031 +ATOM 5 CA ALA A 3 6.373 -3.793 -3.042 0.015 +ATOM 6 CB ALA A 3 6.586 -3.235 -3.512 0.058 +ATOM 7 CA ALA A 4 9.320 -2.900 -0.809 0.010 +ATOM 8 CB ALA A 4 9.595 -2.330 -0.444 0.020 +ATOM 9 CA ALA A 5 8.631 -5.956 1.285 0.011 +ATOM 10 CB ALA A 5 8.191 -6.378 1.749 0.044 +ATOM 11 CA ALA A 6 8.097 -7.898 -1.871 0.017 +ATOM 12 CB ALA A 6 7.597 -7.875 -2.400 0.039 +ATOM 13 CA ALA A 7 11.591 -6.986 -3.107 0.006 +ATOM 14 CB ALA A 7 11.758 -6.479 -3.588 0.053 +ATOM 15 CA ALA A 8 12.962 -8.156 0.219 0.009 +ATOM 16 CB ALA A 8 13.130 -7.815 0.791 0.042 +ATOM 17 CA ALA A 9 10.567 -11.139 0.028 0.007 +ATOM 18 CB ALA A 9 9.852 -11.081 -0.235 0.012 +ATOM 19 CA ALA A 10 12.837 -12.883 -2.468 0.010 +ATOM 20 CB ALA A 10 13.505 -12.631 -2.643 0.009 +TER +ATOM 21 CA ALA B 1 17.252 -16.558 -3.057 0.162 +ATOM 22 CB ALA B 1 16.904 -17.198 -2.930 0.091 +ATOM 23 CA ALA B 2 19.597 -15.824 -5.942 0.019 +ATOM 24 CB ALA B 2 19.888 -15.175 -5.804 0.117 +ATOM 25 CA ALA B 3 23.146 -16.593 -7.057 0.024 +ATOM 26 CB ALA B 3 23.606 -17.119 -7.228 0.045 +ATOM 27 CA ALA B 4 24.128 -14.698 -10.180 0.001 +ATOM 28 CB ALA B 4 24.196 -13.998 -10.414 0.009 +ATOM 29 CA ALA B 5 27.311 -15.509 -12.091 0.044 +ATOM 30 CB ALA B 5 27.599 -16.211 -11.866 0.007 +ATOM 31 CA ALA B 6 27.763 -13.881 -15.538 0.067 +ATOM 32 CB ALA B 6 28.170 -13.563 -16.027 0.011 +ATOM 33 CA ALA B 7 30.550 -16.014 -16.915 0.025 +ATOM 34 CB ALA B 7 30.796 -16.408 -16.343 0.173 +ATOM 35 CA ALA B 8 29.150 -15.959 -20.368 0.044 +ATOM 36 CB ALA B 8 28.785 -15.502 -20.884 0.127 +ATOM 37 CA ALA B 9 32.283 -14.942 -22.438 0.036 +ATOM 38 CB ALA B 9 32.753 -14.745 -21.927 0.045 +ATOM 39 CA ALA B 10 34.736 -17.330 -24.243 0.000 +ATOM 40 CB ALA B 10 35.207 -17.611 -24.757 0.275 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8431.48 ENERGY -2.32886E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.202 0.201 0.562 0.084 +ATOM 3 CA ALA A 2 3.883 -3.735 0.000 0.015 +ATOM 4 CB ALA A 2 3.414 -4.302 0.024 0.119 +ATOM 5 CA ALA A 3 5.823 -3.797 -3.309 0.009 +ATOM 6 CB ALA A 3 5.683 -3.429 -3.836 0.004 +ATOM 7 CA ALA A 4 9.186 -3.187 -1.601 0.007 +ATOM 8 CB ALA A 4 9.438 -2.566 -1.346 0.022 +ATOM 9 CA ALA A 5 8.079 -5.660 1.098 0.004 +ATOM 10 CB ALA A 5 7.582 -5.668 1.623 0.008 +ATOM 11 CA ALA A 6 7.072 -8.122 -1.561 0.002 +ATOM 12 CB ALA A 6 6.573 -8.049 -2.105 0.052 +ATOM 13 CA ALA A 7 10.365 -7.386 -3.297 0.003 +ATOM 14 CB ALA A 7 10.673 -6.734 -3.356 0.031 +ATOM 15 CA ALA A 8 12.336 -8.330 -0.159 0.007 +ATOM 16 CB ALA A 8 12.153 -7.723 0.232 0.012 +ATOM 17 CA ALA A 9 10.287 -11.443 0.301 0.007 +ATOM 18 CB ALA A 9 9.650 -11.034 0.381 0.023 +ATOM 19 CA ALA A 10 12.161 -13.266 -2.393 0.026 +ATOM 20 CB ALA A 10 12.654 -12.983 -2.844 0.061 +TER +ATOM 21 CA ALA B 1 18.130 -16.451 -2.741 0.009 +ATOM 22 CB ALA B 1 18.291 -17.097 -3.100 0.035 +ATOM 23 CA ALA B 2 19.690 -14.713 -5.739 0.009 +ATOM 24 CB ALA B 2 20.101 -14.161 -5.830 0.039 +ATOM 25 CA ALA B 3 22.264 -17.497 -5.903 0.009 +ATOM 26 CB ALA B 3 22.403 -18.107 -6.166 0.031 +ATOM 27 CA ALA B 4 23.465 -16.315 -9.257 0.008 +ATOM 28 CB ALA B 4 23.279 -15.627 -9.359 0.026 +ATOM 29 CA ALA B 5 26.671 -16.631 -11.089 0.006 +ATOM 30 CB ALA B 5 26.954 -17.374 -11.155 0.051 +ATOM 31 CA ALA B 6 26.919 -15.046 -14.528 0.046 +ATOM 32 CB ALA B 6 26.720 -14.286 -14.603 0.145 +ATOM 33 CA ALA B 7 29.411 -15.728 -17.337 0.066 +ATOM 34 CB ALA B 7 30.120 -15.952 -17.392 0.076 +ATOM 35 CA ALA B 8 28.487 -18.156 -20.103 0.008 +ATOM 36 CB ALA B 8 28.336 -18.109 -20.880 0.211 +ATOM 37 CA ALA B 9 31.854 -17.925 -21.920 0.055 +ATOM 38 CB ALA B 9 31.837 -17.335 -22.353 0.045 +ATOM 39 CA ALA B 10 35.252 -19.156 -20.762 0.000 +ATOM 40 CB ALA B 10 35.861 -19.592 -20.620 0.162 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8441.48 ENERGY -2.22030E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.181 0.137 0.607 0.050 +ATOM 3 CA ALA A 2 3.883 -3.840 0.000 0.006 +ATOM 4 CB ALA A 2 3.854 -4.610 0.075 0.074 +ATOM 5 CA ALA A 3 5.150 -3.613 -3.573 0.001 +ATOM 6 CB ALA A 3 5.029 -3.069 -4.042 0.013 +ATOM 7 CA ALA A 4 8.729 -3.449 -2.227 0.004 +ATOM 8 CB ALA A 4 9.008 -3.000 -1.839 0.020 +ATOM 9 CA ALA A 5 7.869 -6.426 -0.042 0.002 +ATOM 10 CB ALA A 5 7.597 -6.428 0.669 0.003 +ATOM 11 CA ALA A 6 6.460 -8.305 -3.003 0.011 +ATOM 12 CB ALA A 6 5.826 -8.149 -3.303 0.009 +ATOM 13 CA ALA A 7 9.571 -7.655 -5.062 0.008 +ATOM 14 CB ALA A 7 9.840 -7.024 -5.238 0.021 +ATOM 15 CA ALA A 8 11.746 -8.497 -2.022 0.029 +ATOM 16 CB ALA A 8 11.524 -8.114 -1.423 0.024 +ATOM 17 CA ALA A 9 9.909 -11.732 -1.313 0.006 +ATOM 18 CB ALA A 9 9.148 -11.828 -1.297 0.001 +ATOM 19 CA ALA A 10 10.839 -13.068 -4.645 0.010 +ATOM 20 CB ALA A 10 10.830 -12.662 -5.296 0.083 +TER +ATOM 21 CA ALA B 1 17.486 -16.138 -4.824 0.018 +ATOM 22 CB ALA B 1 16.982 -16.533 -5.103 0.060 +ATOM 23 CA ALA B 2 19.675 -13.979 -7.041 0.054 +ATOM 24 CB ALA B 2 20.251 -13.455 -7.187 0.046 +ATOM 25 CA ALA B 3 22.477 -16.024 -8.669 0.035 +ATOM 26 CB ALA B 3 22.609 -16.752 -8.698 0.213 +ATOM 27 CA ALA B 4 23.840 -14.949 -12.027 0.030 +ATOM 28 CB ALA B 4 23.665 -14.239 -12.160 0.071 +ATOM 29 CA ALA B 5 26.236 -15.502 -14.963 0.022 +ATOM 30 CB ALA B 5 26.382 -15.990 -15.413 0.007 +ATOM 31 CA ALA B 6 25.384 -13.648 -18.191 0.053 +ATOM 32 CB ALA B 6 24.876 -13.272 -17.865 0.111 +ATOM 33 CA ALA B 7 28.478 -12.702 -20.236 0.061 +ATOM 34 CB ALA B 7 29.215 -12.646 -20.412 0.039 +ATOM 35 CA ALA B 8 29.084 -16.204 -21.309 0.031 +ATOM 36 CB ALA B 8 28.841 -16.980 -21.244 0.109 +ATOM 37 CA ALA B 9 31.767 -15.090 -23.714 0.012 +ATOM 38 CB ALA B 9 31.869 -14.369 -23.956 0.095 +ATOM 39 CA ALA B 10 34.560 -16.421 -21.496 0.000 +ATOM 40 CB ALA B 10 34.932 -16.971 -21.149 0.004 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8447.97 ENERGY -3.09050E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 3.996 0.503 0.484 0.065 +ATOM 3 CA ALA A 2 3.977 -3.796 0.000 0.016 +ATOM 4 CB ALA A 2 3.270 -3.806 -0.025 0.054 +ATOM 5 CA ALA A 3 4.877 -3.863 -3.711 0.017 +ATOM 6 CB ALA A 3 4.658 -3.276 -4.160 0.004 +ATOM 7 CA ALA A 4 8.516 -3.749 -2.770 0.004 +ATOM 8 CB ALA A 4 8.827 -3.242 -2.354 0.011 +ATOM 9 CA ALA A 5 7.914 -6.500 -0.216 0.008 +ATOM 10 CB ALA A 5 7.547 -6.552 0.418 0.022 +ATOM 11 CA ALA A 6 6.375 -8.652 -3.005 0.005 +ATOM 12 CB ALA A 6 5.802 -8.450 -3.368 0.012 +ATOM 13 CA ALA A 7 9.195 -7.794 -5.357 0.015 +ATOM 14 CB ALA A 7 8.871 -7.176 -5.643 0.013 +ATOM 15 CA ALA A 8 11.651 -8.776 -2.699 0.003 +ATOM 16 CB ALA A 8 12.084 -8.328 -2.284 0.023 +ATOM 17 CA ALA A 9 9.589 -11.856 -1.809 0.003 +ATOM 18 CB ALA A 9 8.953 -11.548 -1.527 0.016 +ATOM 19 CA ALA A 10 10.527 -13.518 -5.075 0.040 +ATOM 20 CB ALA A 10 10.289 -13.315 -5.739 0.017 +TER +ATOM 21 CA ALA B 1 18.339 -16.220 -4.152 0.016 +ATOM 22 CB ALA B 1 18.107 -16.864 -4.502 0.124 +ATOM 23 CA ALA B 2 19.951 -14.967 -7.397 0.015 +ATOM 24 CB ALA B 2 20.366 -14.450 -7.173 0.192 +ATOM 25 CA ALA B 3 22.700 -15.645 -9.937 0.066 +ATOM 26 CB ALA B 3 23.111 -16.289 -9.838 0.010 +ATOM 27 CA ALA B 4 23.096 -14.023 -13.322 0.074 +ATOM 28 CB ALA B 4 23.109 -13.413 -13.637 0.054 +ATOM 29 CA ALA B 5 25.945 -15.423 -15.536 0.052 +ATOM 30 CB ALA B 5 26.361 -16.015 -15.501 0.049 +ATOM 31 CA ALA B 6 24.767 -14.333 -19.073 0.001 +ATOM 32 CB ALA B 6 24.128 -14.209 -19.400 0.080 +ATOM 33 CA ALA B 7 28.249 -12.908 -19.797 0.036 +ATOM 34 CB ALA B 7 28.236 -12.975 -19.037 0.047 +ATOM 35 CA ALA B 8 29.543 -16.492 -19.892 0.018 +ATOM 36 CB ALA B 8 29.141 -16.974 -20.120 0.166 +ATOM 37 CA ALA B 9 31.228 -15.942 -23.273 0.005 +ATOM 38 CB ALA B 9 31.335 -15.297 -23.558 0.079 +ATOM 39 CA ALA B 10 34.570 -16.985 -21.841 0.000 +ATOM 40 CB ALA B 10 34.328 -16.622 -21.176 0.033 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8453.64 ENERGY -2.84192E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.391 0.126 0.398 0.006 +ATOM 3 CA ALA A 2 3.910 -3.768 0.000 0.001 +ATOM 4 CB ALA A 2 3.736 -4.458 0.225 0.045 +ATOM 5 CA ALA A 3 4.473 -3.421 -3.743 0.004 +ATOM 6 CB ALA A 3 4.238 -2.815 -4.098 0.010 +ATOM 7 CA ALA A 4 8.194 -3.289 -3.135 0.003 +ATOM 8 CB ALA A 4 8.688 -2.857 -2.796 0.033 +ATOM 9 CA ALA A 5 7.727 -6.301 -0.919 0.014 +ATOM 10 CB ALA A 5 7.295 -6.369 -0.326 0.034 +ATOM 11 CA ALA A 6 6.045 -8.070 -3.819 0.010 +ATOM 12 CB ALA A 6 5.384 -7.905 -4.102 0.019 +ATOM 13 CA ALA A 7 8.554 -6.636 -6.240 0.005 +ATOM 14 CB ALA A 7 8.751 -5.930 -6.156 0.037 +ATOM 15 CA ALA A 8 11.348 -8.056 -4.152 0.004 +ATOM 16 CB ALA A 8 11.552 -8.037 -3.412 0.035 +ATOM 17 CA ALA A 9 9.499 -11.364 -3.724 0.007 +ATOM 18 CB ALA A 9 8.760 -11.342 -3.799 0.054 +ATOM 19 CA ALA A 10 10.923 -12.692 -6.975 0.010 +ATOM 20 CB ALA A 10 10.801 -12.583 -7.699 0.015 +TER +ATOM 21 CA ALA B 1 19.971 -14.996 -6.705 0.006 +ATOM 22 CB ALA B 1 19.963 -15.752 -6.789 0.332 +ATOM 23 CA ALA B 2 20.132 -13.540 -10.160 0.019 +ATOM 24 CB ALA B 2 19.799 -12.928 -9.888 0.027 +ATOM 25 CA ALA B 3 22.792 -13.447 -12.878 0.021 +ATOM 26 CB ALA B 3 22.886 -14.047 -13.422 0.053 +ATOM 27 CA ALA B 4 22.054 -10.931 -15.662 0.026 +ATOM 28 CB ALA B 4 21.883 -10.166 -15.698 0.130 +ATOM 29 CA ALA B 5 24.955 -12.452 -17.525 0.028 +ATOM 30 CB ALA B 5 25.381 -13.012 -17.705 0.029 +ATOM 31 CA ALA B 6 24.593 -10.957 -21.024 0.007 +ATOM 32 CB ALA B 6 24.135 -10.448 -21.218 0.016 +ATOM 33 CA ALA B 7 28.064 -9.316 -21.107 0.046 +ATOM 34 CB ALA B 7 28.320 -8.561 -21.057 0.020 +ATOM 35 CA ALA B 8 29.537 -12.769 -21.254 0.090 +ATOM 36 CB ALA B 8 28.974 -13.233 -21.098 0.050 +ATOM 37 CA ALA B 9 30.960 -12.220 -24.673 0.029 +ATOM 38 CB ALA B 9 30.448 -11.778 -25.164 0.135 +ATOM 39 CA ALA B 10 34.759 -12.367 -24.171 0.000 +ATOM 40 CB ALA B 10 35.267 -11.795 -24.230 0.115 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8462.83 ENERGY -2.13140E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.128 0.408 0.464 0.007 +ATOM 3 CA ALA A 2 3.761 -3.844 0.000 0.013 +ATOM 4 CB ALA A 2 3.150 -4.073 0.242 0.024 +ATOM 5 CA ALA A 3 4.135 -3.901 -3.815 0.008 +ATOM 6 CB ALA A 3 3.831 -3.539 -4.337 0.018 +ATOM 7 CA ALA A 4 7.851 -3.231 -3.312 0.006 +ATOM 8 CB ALA A 4 8.268 -2.602 -3.333 0.002 +ATOM 9 CA ALA A 5 7.986 -6.308 -1.010 0.012 +ATOM 10 CB ALA A 5 7.771 -6.293 -0.311 0.038 +ATOM 11 CA ALA A 6 5.658 -8.246 -3.237 0.008 +ATOM 12 CB ALA A 6 4.973 -7.997 -3.469 0.006 +ATOM 13 CA ALA A 7 8.119 -7.641 -6.056 0.001 +ATOM 14 CB ALA A 7 7.996 -7.055 -6.431 0.011 +ATOM 15 CA ALA A 8 10.975 -8.444 -3.680 0.005 +ATOM 16 CB ALA A 8 11.086 -8.127 -3.009 0.053 +ATOM 17 CA ALA A 9 9.658 -11.955 -3.078 0.008 +ATOM 18 CB ALA A 9 8.930 -12.138 -2.953 0.049 +ATOM 19 CA ALA A 10 11.015 -13.340 -6.341 0.029 +ATOM 20 CB ALA A 10 11.020 -13.009 -7.003 0.032 +TER +ATOM 21 CA ALA B 1 20.451 -13.813 -6.194 0.064 +ATOM 22 CB ALA B 1 20.493 -14.378 -5.625 0.036 +ATOM 23 CA ALA B 2 19.581 -13.843 -9.908 0.037 +ATOM 24 CB ALA B 2 19.533 -13.219 -10.368 0.008 +ATOM 25 CA ALA B 3 22.186 -14.546 -12.602 0.024 +ATOM 26 CB ALA B 3 22.526 -15.193 -12.372 0.022 +ATOM 27 CA ALA B 4 21.269 -13.074 -16.008 0.040 +ATOM 28 CB ALA B 4 20.870 -12.674 -16.573 0.020 +ATOM 29 CA ALA B 5 25.019 -13.395 -16.505 0.045 +ATOM 30 CB ALA B 5 25.614 -13.768 -16.716 0.016 +ATOM 31 CA ALA B 6 24.554 -13.029 -20.284 0.037 +ATOM 32 CB ALA B 6 24.165 -12.516 -20.582 0.024 +ATOM 33 CA ALA B 7 27.992 -11.493 -20.973 0.084 +ATOM 34 CB ALA B 7 28.182 -10.881 -21.198 0.008 +ATOM 35 CA ALA B 8 29.659 -14.401 -19.115 0.095 +ATOM 36 CB ALA B 8 29.231 -15.037 -19.131 0.051 +ATOM 37 CA ALA B 9 30.994 -15.466 -22.548 0.020 +ATOM 38 CB ALA B 9 30.294 -15.215 -22.561 0.194 +ATOM 39 CA ALA B 10 34.241 -14.233 -24.060 0.000 +ATOM 40 CB ALA B 10 33.710 -13.845 -24.336 0.054 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8472.05 ENERGY -2.35866E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.044 0.388 0.549 0.045 +ATOM 3 CA ALA A 2 3.935 -3.792 0.000 0.004 +ATOM 4 CB ALA A 2 3.416 -4.219 0.216 0.041 +ATOM 5 CA ALA A 3 3.802 -3.935 -3.794 0.004 +ATOM 6 CB ALA A 3 3.419 -3.493 -4.192 0.014 +ATOM 7 CA ALA A 4 7.612 -3.731 -3.992 0.002 +ATOM 8 CB ALA A 4 7.976 -3.085 -3.907 0.006 +ATOM 9 CA ALA A 5 7.836 -6.247 -1.181 0.023 +ATOM 10 CB ALA A 5 7.366 -6.054 -0.682 0.013 +ATOM 11 CA ALA A 6 5.959 -8.748 -3.259 0.011 +ATOM 12 CB ALA A 6 5.215 -8.695 -3.058 0.005 +ATOM 13 CA ALA A 7 8.106 -7.705 -6.195 0.001 +ATOM 14 CB ALA A 7 8.225 -7.003 -6.371 0.008 +ATOM 15 CA ALA A 8 11.152 -8.261 -4.039 0.009 +ATOM 16 CB ALA A 8 11.340 -7.867 -3.436 0.023 +ATOM 17 CA ALA A 9 9.825 -11.759 -3.180 0.024 +ATOM 18 CB ALA A 9 9.069 -11.857 -3.165 0.011 +ATOM 19 CA ALA A 10 11.179 -13.248 -6.394 0.017 +ATOM 20 CB ALA A 10 11.242 -12.830 -6.997 0.044 +TER +ATOM 21 CA ALA B 1 19.507 -13.802 -6.647 0.018 +ATOM 22 CB ALA B 1 20.211 -13.872 -6.401 0.003 +ATOM 23 CA ALA B 2 18.731 -13.470 -10.363 0.005 +ATOM 24 CB ALA B 2 18.120 -13.055 -10.395 0.076 +ATOM 25 CA ALA B 3 21.790 -12.866 -12.533 0.008 +ATOM 26 CB ALA B 3 22.247 -13.175 -11.954 0.196 +ATOM 27 CA ALA B 4 21.468 -13.921 -16.160 0.006 +ATOM 28 CB ALA B 4 20.955 -13.556 -16.675 0.063 +ATOM 29 CA ALA B 5 24.730 -12.535 -17.596 0.016 +ATOM 30 CB ALA B 5 25.413 -12.899 -17.504 0.029 +ATOM 31 CA ALA B 6 25.690 -13.761 -21.081 0.007 +ATOM 32 CB ALA B 6 25.572 -13.702 -21.800 0.059 +ATOM 33 CA ALA B 7 28.025 -10.777 -21.634 0.001 +ATOM 34 CB ALA B 7 28.027 -10.053 -21.449 0.128 +ATOM 35 CA ALA B 8 30.688 -12.756 -19.703 0.027 +ATOM 36 CB ALA B 8 31.071 -13.396 -19.451 0.088 +ATOM 37 CA ALA B 9 29.969 -14.904 -22.828 0.046 +ATOM 38 CB ALA B 9 29.236 -15.031 -22.951 0.160 +ATOM 39 CA ALA B 10 33.428 -15.426 -24.378 0.000 +ATOM 40 CB ALA B 10 33.536 -15.597 -23.733 0.096 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8481.57 ENERGY -2.68090E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.158 0.326 0.558 0.073 +ATOM 3 CA ALA A 2 4.020 -3.837 0.000 0.001 +ATOM 4 CB ALA A 2 3.512 -4.250 0.272 0.016 +ATOM 5 CA ALA A 3 3.912 -3.714 -3.800 0.013 +ATOM 6 CB ALA A 3 3.415 -3.344 -4.233 0.030 +ATOM 7 CA ALA A 4 7.576 -2.749 -3.906 0.007 +ATOM 8 CB ALA A 4 7.876 -2.164 -3.542 0.005 +ATOM 9 CA ALA A 5 8.391 -5.734 -1.817 0.009 +ATOM 10 CB ALA A 5 8.254 -5.851 -1.063 0.069 +ATOM 11 CA ALA A 6 6.203 -7.867 -4.096 0.012 +ATOM 12 CB ALA A 6 5.535 -7.688 -4.310 0.014 +ATOM 13 CA ALA A 7 8.360 -6.733 -7.021 0.014 +ATOM 14 CB ALA A 7 8.272 -5.965 -7.143 0.007 +ATOM 15 CA ALA A 8 11.540 -7.094 -4.897 0.006 +ATOM 16 CB ALA A 8 11.840 -6.591 -4.474 0.017 +ATOM 17 CA ALA A 9 10.400 -10.624 -3.951 0.001 +ATOM 18 CB ALA A 9 9.750 -10.908 -3.656 0.028 +ATOM 19 CA ALA A 10 12.101 -12.032 -6.996 0.015 +ATOM 20 CB ALA A 10 12.262 -11.674 -7.633 0.006 +TER +ATOM 21 CA ALA B 1 17.953 -10.921 -8.385 0.054 +ATOM 22 CB ALA B 1 18.603 -11.293 -8.368 0.112 +ATOM 23 CA ALA B 2 18.839 -12.270 -11.775 0.000 +ATOM 24 CB ALA B 2 18.136 -12.604 -11.888 0.036 +ATOM 25 CA ALA B 3 20.951 -9.765 -13.690 0.010 +ATOM 26 CB ALA B 3 21.354 -9.160 -13.390 0.112 +ATOM 27 CA ALA B 4 22.606 -10.603 -16.986 0.018 +ATOM 28 CB ALA B 4 22.076 -10.983 -17.359 0.020 +ATOM 29 CA ALA B 5 24.875 -8.388 -19.085 0.024 +ATOM 30 CB ALA B 5 25.245 -7.777 -19.273 0.012 +ATOM 31 CA ALA B 6 25.510 -9.425 -22.734 0.015 +ATOM 32 CB ALA B 6 25.368 -9.318 -23.513 0.042 +ATOM 33 CA ALA B 7 28.031 -6.617 -23.243 0.074 +ATOM 34 CB ALA B 7 28.329 -5.895 -23.352 0.125 +ATOM 35 CA ALA B 8 30.689 -8.811 -21.531 0.014 +ATOM 36 CB ALA B 8 30.375 -9.167 -21.059 0.142 +ATOM 37 CA ALA B 9 31.355 -10.948 -24.556 0.027 +ATOM 38 CB ALA B 9 31.431 -11.210 -25.332 0.187 +ATOM 39 CA ALA B 10 34.340 -12.780 -26.162 0.000 +ATOM 40 CB ALA B 10 34.347 -13.341 -25.655 0.172 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8491.57 ENERGY -2.61538E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.251 0.010 0.562 0.001 +ATOM 3 CA ALA A 2 3.841 -3.782 0.000 0.000 +ATOM 4 CB ALA A 2 3.493 -4.308 0.365 0.009 +ATOM 5 CA ALA A 3 3.739 -3.824 -3.847 0.011 +ATOM 6 CB ALA A 3 3.232 -3.550 -4.263 0.037 +ATOM 7 CA ALA A 4 7.300 -2.502 -3.786 0.014 +ATOM 8 CB ALA A 4 7.512 -1.772 -3.637 0.022 +ATOM 9 CA ALA A 5 8.246 -4.936 -1.024 0.012 +ATOM 10 CB ALA A 5 7.897 -4.999 -0.347 0.034 +ATOM 11 CA ALA A 6 6.602 -7.615 -3.150 0.007 +ATOM 12 CB ALA A 6 5.832 -7.618 -3.265 0.074 +ATOM 13 CA ALA A 7 8.499 -6.418 -6.157 0.002 +ATOM 14 CB ALA A 7 8.392 -5.836 -6.573 0.002 +ATOM 15 CA ALA A 8 11.739 -6.545 -4.157 0.010 +ATOM 16 CB ALA A 8 11.814 -5.895 -3.841 0.026 +ATOM 17 CA ALA A 9 10.950 -10.032 -2.863 0.011 +ATOM 18 CB ALA A 9 10.352 -10.372 -2.614 0.048 +ATOM 19 CA ALA A 10 11.983 -11.521 -6.217 0.009 +ATOM 20 CB ALA A 10 12.137 -11.187 -6.861 0.023 +TER +ATOM 21 CA ALA B 1 15.734 -9.617 -8.726 0.018 +ATOM 22 CB ALA B 1 15.878 -8.882 -8.854 0.174 +ATOM 23 CA ALA B 2 18.705 -10.653 -10.871 0.052 +ATOM 24 CB ALA B 2 18.189 -11.208 -10.900 0.178 +ATOM 25 CA ALA B 3 20.913 -8.916 -13.396 0.029 +ATOM 26 CB ALA B 3 21.495 -8.622 -13.069 0.039 +ATOM 27 CA ALA B 4 22.140 -9.890 -16.872 0.031 +ATOM 28 CB ALA B 4 21.604 -10.060 -17.410 0.091 +ATOM 29 CA ALA B 5 24.924 -7.751 -18.466 0.003 +ATOM 30 CB ALA B 5 25.527 -7.415 -18.213 0.052 +ATOM 31 CA ALA B 6 25.486 -8.667 -22.108 0.022 +ATOM 32 CB ALA B 6 25.042 -8.927 -22.704 0.037 +ATOM 33 CA ALA B 7 27.928 -6.155 -23.607 0.007 +ATOM 34 CB ALA B 7 28.599 -5.821 -23.843 0.120 +ATOM 35 CA ALA B 8 30.896 -8.273 -22.865 0.037 +ATOM 36 CB ALA B 8 31.053 -8.424 -22.140 0.047 +ATOM 37 CA ALA B 9 31.286 -11.165 -25.233 0.130 +ATOM 38 CB ALA B 9 31.462 -11.162 -25.944 0.103 +ATOM 39 CA ALA B 10 34.341 -11.952 -22.952 0.000 +ATOM 40 CB ALA B 10 34.156 -11.337 -22.839 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8501.57 ENERGY -2.43792E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.353 0.275 0.394 0.104 +ATOM 3 CA ALA A 2 3.983 -3.751 0.000 0.010 +ATOM 4 CB ALA A 2 3.535 -4.351 0.134 0.135 +ATOM 5 CA ALA A 3 4.252 -3.907 -3.799 0.001 +ATOM 6 CB ALA A 3 3.876 -3.311 -4.065 0.059 +ATOM 7 CA ALA A 4 7.761 -2.410 -3.705 0.006 +ATOM 8 CB ALA A 4 8.039 -1.776 -3.826 0.049 +ATOM 9 CA ALA A 5 8.674 -4.749 -0.802 0.003 +ATOM 10 CB ALA A 5 8.280 -4.539 -0.240 0.042 +ATOM 11 CA ALA A 6 7.641 -7.674 -2.984 0.019 +ATOM 12 CB ALA A 6 6.901 -7.624 -3.016 0.047 +ATOM 13 CA ALA A 7 9.482 -6.084 -5.878 0.024 +ATOM 14 CB ALA A 7 9.184 -5.441 -6.054 0.043 +ATOM 15 CA ALA A 8 12.603 -5.847 -3.668 0.022 +ATOM 16 CB ALA A 8 12.603 -5.385 -3.065 0.049 +ATOM 17 CA ALA A 9 12.088 -9.397 -2.621 0.011 +ATOM 18 CB ALA A 9 11.581 -9.074 -2.178 0.040 +ATOM 19 CA ALA A 10 12.150 -10.563 -6.272 0.019 +ATOM 20 CB ALA A 10 12.183 -10.143 -6.873 0.026 +TER +ATOM 21 CA ALA B 1 15.266 -7.792 -10.690 0.015 +ATOM 22 CB ALA B 1 14.962 -7.214 -11.142 0.048 +ATOM 23 CA ALA B 2 19.003 -7.914 -10.992 0.016 +ATOM 24 CB ALA B 2 18.820 -8.498 -11.302 0.014 +ATOM 25 CA ALA B 3 21.167 -5.895 -13.388 0.018 +ATOM 26 CB ALA B 3 21.463 -5.648 -12.765 0.037 +ATOM 27 CA ALA B 4 22.403 -7.403 -16.742 0.029 +ATOM 28 CB ALA B 4 22.018 -8.070 -16.832 0.016 +ATOM 29 CA ALA B 5 24.482 -5.425 -19.218 0.014 +ATOM 30 CB ALA B 5 25.141 -5.144 -18.961 0.009 +ATOM 31 CA ALA B 6 25.966 -6.590 -22.454 0.038 +ATOM 32 CB ALA B 6 25.888 -6.915 -23.076 0.014 +ATOM 33 CA ALA B 7 28.046 -3.959 -24.324 0.004 +ATOM 34 CB ALA B 7 27.989 -3.216 -24.305 0.063 +ATOM 35 CA ALA B 8 31.544 -5.238 -23.627 0.023 +ATOM 36 CB ALA B 8 31.938 -5.180 -22.931 0.136 +ATOM 37 CA ALA B 9 32.049 -8.969 -24.087 0.038 +ATOM 38 CB ALA B 9 31.974 -9.631 -24.301 0.110 +ATOM 39 CA ALA B 10 35.841 -8.480 -24.497 0.000 +ATOM 40 CB ALA B 10 35.978 -7.756 -24.288 0.050 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8508.87 ENERGY -2.26675E+01 +HELIX 1 H1 ALA 1 ALA 7 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.053 +ATOM 2 CB ALA A 1 4.270 0.160 0.502 0.005 +ATOM 3 CA ALA A 2 3.885 -3.756 0.000 0.043 +ATOM 4 CB ALA A 2 3.287 -4.129 0.179 0.047 +ATOM 5 CA ALA A 3 3.931 -3.778 -3.762 0.011 +ATOM 6 CB ALA A 3 3.438 -3.570 -4.295 0.048 +ATOM 7 CA ALA A 4 7.340 -2.070 -3.870 0.013 +ATOM 8 CB ALA A 4 7.684 -1.400 -3.979 0.024 +ATOM 9 CA ALA A 5 8.430 -4.099 -0.919 0.003 +ATOM 10 CB ALA A 5 8.611 -4.235 -0.235 0.008 +ATOM 11 CA ALA A 6 7.709 -7.417 -2.600 0.026 +ATOM 12 CB ALA A 6 7.025 -7.750 -2.582 0.019 +ATOM 13 CA ALA A 7 9.971 -6.413 -5.447 0.018 +ATOM 14 CB ALA A 7 9.889 -5.765 -5.757 0.016 +ATOM 15 CA ALA A 8 12.939 -5.848 -3.210 0.003 +ATOM 16 CB ALA A 8 13.267 -5.179 -3.072 0.086 +ATOM 17 CA ALA A 9 12.069 -9.027 -1.310 0.001 +ATOM 18 CB ALA A 9 11.778 -9.600 -0.913 0.069 +ATOM 19 CA ALA A 10 12.431 -11.153 -4.486 0.042 +ATOM 20 CB ALA A 10 11.990 -11.137 -5.098 0.021 +TER +ATOM 21 CA ALA B 1 15.224 -8.576 -8.944 0.012 +ATOM 22 CB ALA B 1 14.767 -7.992 -9.050 0.042 +ATOM 23 CA ALA B 2 18.847 -9.767 -9.580 0.017 +ATOM 24 CB ALA B 2 18.480 -10.445 -9.708 0.017 +ATOM 25 CA ALA B 3 21.048 -9.007 -12.615 0.040 +ATOM 26 CB ALA B 3 21.575 -8.507 -12.458 0.015 +ATOM 27 CA ALA B 4 22.615 -10.353 -15.775 0.020 +ATOM 28 CB ALA B 4 22.111 -10.881 -15.967 0.003 +ATOM 29 CA ALA B 5 24.961 -9.010 -18.402 0.046 +ATOM 30 CB ALA B 5 25.729 -8.842 -18.405 0.034 +ATOM 31 CA ALA B 6 25.798 -11.571 -20.967 0.017 +ATOM 32 CB ALA B 6 25.245 -11.733 -21.396 0.034 +ATOM 33 CA ALA B 7 27.727 -10.542 -24.062 0.051 +ATOM 34 CB ALA B 7 27.705 -9.901 -24.491 0.064 +ATOM 35 CA ALA B 8 30.937 -10.079 -21.970 0.009 +ATOM 36 CB ALA B 8 31.073 -9.937 -21.284 0.074 +ATOM 37 CA ALA B 9 31.846 -13.753 -21.822 0.011 +ATOM 38 CB ALA B 9 31.507 -14.297 -22.030 0.061 +ATOM 39 CA ALA B 10 35.474 -14.382 -21.005 0.000 +ATOM 40 CB ALA B 10 36.220 -14.232 -21.191 0.226 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8518.87 ENERGY -2.57398E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.419 0.386 0.343 0.027 +ATOM 3 CA ALA A 2 3.738 -3.734 0.000 0.015 +ATOM 4 CB ALA A 2 3.261 -4.056 0.511 0.045 +ATOM 5 CA ALA A 3 3.857 -3.788 -3.815 0.023 +ATOM 6 CB ALA A 3 3.511 -3.700 -4.472 0.026 +ATOM 7 CA ALA A 4 7.037 -1.729 -3.661 0.027 +ATOM 8 CB ALA A 4 7.106 -1.085 -3.366 0.007 +ATOM 9 CA ALA A 5 8.368 -3.984 -0.989 0.029 +ATOM 10 CB ALA A 5 8.461 -4.188 -0.250 0.096 +ATOM 11 CA ALA A 6 7.163 -6.940 -3.148 0.003 +ATOM 12 CB ALA A 6 6.522 -6.972 -3.489 0.014 +ATOM 13 CA ALA A 7 9.470 -5.712 -5.874 0.002 +ATOM 14 CB ALA A 7 9.627 -4.964 -5.779 0.004 +ATOM 15 CA ALA A 8 12.129 -5.378 -3.189 0.001 +ATOM 16 CB ALA A 8 12.275 -4.901 -2.702 0.013 +ATOM 17 CA ALA A 9 11.288 -8.818 -1.868 0.008 +ATOM 18 CB ALA A 9 10.710 -8.664 -1.444 0.030 +ATOM 19 CA ALA A 10 12.676 -10.311 -5.049 0.031 +ATOM 20 CB ALA A 10 12.011 -10.354 -5.440 0.042 +TER +ATOM 21 CA ALA B 1 16.551 -7.440 -8.493 0.015 +ATOM 22 CB ALA B 1 17.066 -7.405 -7.988 0.168 +ATOM 23 CA ALA B 2 18.171 -10.060 -10.746 0.039 +ATOM 24 CB ALA B 2 17.688 -10.641 -10.751 0.061 +ATOM 25 CA ALA B 3 20.310 -8.371 -13.336 0.015 +ATOM 26 CB ALA B 3 20.375 -7.730 -12.979 0.023 +ATOM 27 CA ALA B 4 22.191 -10.691 -15.630 0.013 +ATOM 28 CB ALA B 4 21.695 -11.160 -15.895 0.037 +ATOM 29 CA ALA B 5 24.537 -9.839 -18.442 0.011 +ATOM 30 CB ALA B 5 25.052 -9.363 -18.183 0.156 +ATOM 31 CA ALA B 6 25.161 -13.296 -19.776 0.007 +ATOM 32 CB ALA B 6 24.804 -13.964 -19.687 0.066 +ATOM 33 CA ALA B 7 26.775 -12.285 -23.145 0.020 +ATOM 34 CB ALA B 7 26.917 -12.009 -23.770 0.150 +ATOM 35 CA ALA B 8 29.957 -11.211 -21.375 0.091 +ATOM 36 CB ALA B 8 29.804 -10.802 -20.774 0.040 +ATOM 37 CA ALA B 9 31.222 -14.578 -20.258 0.065 +ATOM 38 CB ALA B 9 30.731 -15.105 -20.394 0.029 +ATOM 39 CA ALA B 10 34.870 -14.745 -19.672 0.000 +ATOM 40 CB ALA B 10 35.540 -15.103 -19.845 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8524.65 ENERGY -1.89792E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.413 0.260 0.360 0.040 +ATOM 3 CA ALA A 2 3.967 -3.763 0.000 0.005 +ATOM 4 CB ALA A 2 3.411 -4.118 0.379 0.009 +ATOM 5 CA ALA A 3 4.698 -3.905 -3.731 0.008 +ATOM 6 CB ALA A 3 3.994 -3.714 -3.765 0.013 +ATOM 7 CA ALA A 4 8.127 -2.401 -3.255 0.034 +ATOM 8 CB ALA A 4 8.331 -1.733 -3.035 0.090 +ATOM 9 CA ALA A 5 8.738 -4.638 -0.258 0.023 +ATOM 10 CB ALA A 5 8.500 -4.988 0.361 0.050 +ATOM 11 CA ALA A 6 7.977 -7.650 -2.347 0.024 +ATOM 12 CB ALA A 6 7.317 -7.841 -2.143 0.019 +ATOM 13 CA ALA A 7 9.976 -6.370 -5.384 0.024 +ATOM 14 CB ALA A 7 9.707 -6.027 -5.968 0.020 +ATOM 15 CA ALA A 8 12.743 -5.592 -2.932 0.014 +ATOM 16 CB ALA A 8 12.838 -4.996 -2.468 0.079 +ATOM 17 CA ALA A 9 12.356 -9.007 -1.382 0.016 +ATOM 18 CB ALA A 9 11.812 -9.267 -0.894 0.011 +ATOM 19 CA ALA A 10 13.042 -10.790 -4.693 0.034 +ATOM 20 CB ALA A 10 12.517 -10.878 -5.228 0.050 +TER +ATOM 21 CA ALA B 1 18.262 -8.337 -7.541 0.025 +ATOM 22 CB ALA B 1 18.845 -8.002 -7.066 0.028 +ATOM 23 CA ALA B 2 18.147 -11.065 -10.087 0.006 +ATOM 24 CB ALA B 2 17.494 -11.267 -10.546 0.066 +ATOM 25 CA ALA B 3 20.742 -10.178 -12.673 0.012 +ATOM 26 CB ALA B 3 21.258 -9.707 -12.849 0.039 +ATOM 27 CA ALA B 4 22.672 -12.901 -14.534 0.041 +ATOM 28 CB ALA B 4 22.545 -13.561 -14.738 0.063 +ATOM 29 CA ALA B 5 24.731 -12.987 -17.750 0.001 +ATOM 30 CB ALA B 5 25.505 -12.882 -17.807 0.008 +ATOM 31 CA ALA B 6 26.250 -16.412 -17.190 0.007 +ATOM 32 CB ALA B 6 25.648 -16.909 -17.182 0.083 +ATOM 33 CA ALA B 7 27.290 -15.912 -20.819 0.059 +ATOM 34 CB ALA B 7 26.622 -15.550 -20.766 0.067 +ATOM 35 CA ALA B 8 30.396 -14.127 -19.543 0.041 +ATOM 36 CB ALA B 8 30.403 -13.650 -18.924 0.036 +ATOM 37 CA ALA B 9 31.421 -17.326 -17.957 0.021 +ATOM 38 CB ALA B 9 31.303 -17.917 -17.594 0.077 +ATOM 39 CA ALA B 10 35.250 -17.248 -18.263 0.000 +ATOM 40 CB ALA B 10 35.239 -17.304 -17.487 0.005 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8534.65 ENERGY -2.14298E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.029 +ATOM 2 CB ALA A 1 4.191 0.272 0.572 0.082 +ATOM 3 CA ALA A 2 3.813 -3.785 0.000 0.017 +ATOM 4 CB ALA A 2 3.089 -3.661 0.070 0.008 +ATOM 5 CA ALA A 3 4.720 -3.717 -3.676 0.002 +ATOM 6 CB ALA A 3 4.251 -3.567 -4.256 0.084 +ATOM 7 CA ALA A 4 8.114 -2.251 -2.667 0.006 +ATOM 8 CB ALA A 4 8.187 -1.510 -2.592 0.023 +ATOM 9 CA ALA A 5 8.683 -5.016 -0.124 0.024 +ATOM 10 CB ALA A 5 8.242 -5.214 0.433 0.002 +ATOM 11 CA ALA A 6 7.412 -7.581 -2.584 0.010 +ATOM 12 CB ALA A 6 6.697 -7.748 -2.840 0.044 +ATOM 13 CA ALA A 7 9.333 -5.719 -5.305 0.023 +ATOM 14 CB ALA A 7 9.130 -5.238 -5.850 0.005 +ATOM 15 CA ALA A 8 12.391 -5.476 -3.128 0.024 +ATOM 16 CB ALA A 8 12.580 -5.219 -2.447 0.029 +ATOM 17 CA ALA A 9 12.312 -9.254 -2.626 0.040 +ATOM 18 CB ALA A 9 11.617 -9.476 -2.667 0.013 +ATOM 19 CA ALA A 10 12.933 -9.676 -6.351 0.042 +ATOM 20 CB ALA A 10 12.727 -9.188 -6.905 0.046 +TER +ATOM 21 CA ALA B 1 18.934 -7.641 -8.169 0.006 +ATOM 22 CB ALA B 1 19.667 -7.552 -8.358 0.092 +ATOM 23 CA ALA B 2 18.490 -9.885 -11.170 0.010 +ATOM 24 CB ALA B 2 17.803 -9.656 -11.465 0.033 +ATOM 25 CA ALA B 3 20.979 -9.144 -13.939 0.006 +ATOM 26 CB ALA B 3 21.624 -8.919 -14.220 0.017 +ATOM 27 CA ALA B 4 21.435 -12.615 -15.406 0.008 +ATOM 28 CB ALA B 4 21.002 -13.086 -15.845 0.052 +ATOM 29 CA ALA B 5 24.696 -12.487 -17.412 0.075 +ATOM 30 CB ALA B 5 25.273 -12.405 -16.979 0.044 +ATOM 31 CA ALA B 6 25.449 -16.279 -17.469 0.043 +ATOM 32 CB ALA B 6 25.224 -16.767 -17.017 0.013 +ATOM 33 CA ALA B 7 26.713 -16.233 -21.085 0.024 +ATOM 34 CB ALA B 7 26.324 -16.191 -21.798 0.067 +ATOM 35 CA ALA B 8 29.389 -13.862 -19.963 0.008 +ATOM 36 CB ALA B 8 28.912 -13.389 -19.579 0.008 +ATOM 37 CA ALA B 9 31.394 -15.899 -17.398 0.053 +ATOM 38 CB ALA B 9 31.711 -16.602 -17.253 0.027 +ATOM 39 CA ALA B 10 35.094 -15.881 -18.295 0.000 +ATOM 40 CB ALA B 10 35.910 -15.676 -18.139 0.113 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8543.41 ENERGY -1.95016E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.027 +ATOM 2 CB ALA A 1 4.045 0.461 0.541 0.089 +ATOM 3 CA ALA A 2 3.907 -3.794 0.000 0.009 +ATOM 4 CB ALA A 2 3.511 -4.347 0.359 0.020 +ATOM 5 CA ALA A 3 4.630 -3.858 -3.697 0.016 +ATOM 6 CB ALA A 3 4.614 -3.470 -4.342 0.003 +ATOM 7 CA ALA A 4 7.828 -2.016 -3.032 0.012 +ATOM 8 CB ALA A 4 7.669 -1.343 -2.789 0.008 +ATOM 9 CA ALA A 5 8.863 -4.816 -0.781 0.013 +ATOM 10 CB ALA A 5 8.531 -5.027 -0.169 0.017 +ATOM 11 CA ALA A 6 7.832 -7.255 -3.502 0.012 +ATOM 12 CB ALA A 6 7.292 -7.503 -3.930 0.020 +ATOM 13 CA ALA A 7 10.086 -5.318 -5.858 0.004 +ATOM 14 CB ALA A 7 10.013 -4.588 -5.957 0.014 +ATOM 15 CA ALA A 8 12.940 -6.174 -3.508 0.011 +ATOM 16 CB ALA A 8 13.076 -5.882 -2.832 0.015 +ATOM 17 CA ALA A 9 12.526 -9.935 -3.633 0.001 +ATOM 18 CB ALA A 9 11.867 -10.306 -3.663 0.058 +ATOM 19 CA ALA A 10 13.523 -10.039 -7.309 0.007 +ATOM 20 CB ALA A 10 13.311 -9.756 -7.927 0.008 +TER +ATOM 21 CA ALA B 1 20.786 -7.347 -8.888 0.026 +ATOM 22 CB ALA B 1 21.382 -7.573 -9.252 0.007 +ATOM 23 CA ALA B 2 18.768 -9.610 -11.148 0.011 +ATOM 24 CB ALA B 2 18.039 -9.682 -11.196 0.000 +ATOM 25 CA ALA B 3 21.168 -10.027 -14.056 0.087 +ATOM 26 CB ALA B 3 21.724 -9.586 -13.823 0.061 +ATOM 27 CA ALA B 4 21.800 -13.430 -15.746 0.014 +ATOM 28 CB ALA B 4 21.438 -13.951 -16.283 0.033 +ATOM 29 CA ALA B 5 25.074 -14.136 -17.445 0.012 +ATOM 30 CB ALA B 5 25.688 -13.829 -16.887 0.297 +ATOM 31 CA ALA B 6 24.899 -17.914 -17.211 0.048 +ATOM 32 CB ALA B 6 24.212 -18.010 -16.803 0.007 +ATOM 33 CA ALA B 7 26.813 -18.115 -20.511 0.020 +ATOM 34 CB ALA B 7 26.577 -18.383 -21.193 0.149 +ATOM 35 CA ALA B 8 29.494 -15.678 -19.324 0.014 +ATOM 36 CB ALA B 8 29.219 -15.008 -19.233 0.053 +ATOM 37 CA ALA B 9 32.240 -16.989 -16.904 0.057 +ATOM 38 CB ALA B 9 32.115 -17.603 -16.513 0.010 +ATOM 39 CA ALA B 10 35.537 -15.480 -17.876 0.000 +ATOM 40 CB ALA B 10 35.800 -14.822 -17.921 0.215 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8552.64 ENERGY -2.35820E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.556 -0.109 -0.110 0.027 +ATOM 3 CA ALA A 2 3.835 -3.843 0.000 0.009 +ATOM 4 CB ALA A 2 3.236 -4.274 0.182 0.020 +ATOM 5 CA ALA A 3 4.338 -4.077 -3.783 0.008 +ATOM 6 CB ALA A 3 4.082 -3.612 -4.291 0.014 +ATOM 7 CA ALA A 4 7.906 -2.792 -3.501 0.004 +ATOM 8 CB ALA A 4 8.220 -2.137 -3.280 0.009 +ATOM 9 CA ALA A 5 8.395 -5.163 -0.638 0.008 +ATOM 10 CB ALA A 5 7.902 -5.242 -0.146 0.019 +ATOM 11 CA ALA A 6 7.691 -8.021 -3.036 0.010 +ATOM 12 CB ALA A 6 7.054 -8.215 -3.347 0.018 +ATOM 13 CA ALA A 7 9.901 -6.317 -5.615 0.022 +ATOM 14 CB ALA A 7 9.923 -5.705 -6.040 0.043 +ATOM 15 CA ALA A 8 12.870 -6.698 -3.286 0.003 +ATOM 16 CB ALA A 8 12.937 -6.384 -2.613 0.008 +ATOM 17 CA ALA A 9 12.025 -10.447 -2.870 0.007 +ATOM 18 CB ALA A 9 11.381 -10.706 -2.644 0.065 +ATOM 19 CA ALA A 10 14.155 -11.405 -5.912 0.017 +ATOM 20 CB ALA A 10 13.919 -11.473 -6.575 0.009 +TER +ATOM 21 CA ALA B 1 20.897 -8.604 -8.797 0.025 +ATOM 22 CB ALA B 1 21.410 -8.918 -8.384 0.023 +ATOM 23 CA ALA B 2 19.169 -11.994 -9.236 0.060 +ATOM 24 CB ALA B 2 18.440 -12.102 -9.459 0.047 +ATOM 25 CA ALA B 3 21.066 -13.537 -12.106 0.055 +ATOM 26 CB ALA B 3 21.724 -13.339 -12.126 0.036 +ATOM 27 CA ALA B 4 21.902 -17.215 -11.967 0.036 +ATOM 28 CB ALA B 4 21.521 -17.841 -12.189 0.017 +ATOM 29 CA ALA B 5 24.612 -18.382 -14.259 0.011 +ATOM 30 CB ALA B 5 25.239 -18.467 -14.706 0.074 +ATOM 31 CA ALA B 6 25.043 -21.953 -12.783 0.041 +ATOM 32 CB ALA B 6 24.412 -22.004 -12.321 0.156 +ATOM 33 CA ALA B 7 26.647 -23.136 -16.029 0.020 +ATOM 34 CB ALA B 7 25.961 -23.319 -16.327 0.089 +ATOM 35 CA ALA B 8 29.492 -20.768 -15.496 0.057 +ATOM 36 CB ALA B 8 29.554 -20.073 -15.575 0.053 +ATOM 37 CA ALA B 9 31.925 -21.807 -12.802 0.053 +ATOM 38 CB ALA B 9 32.125 -22.427 -13.122 0.061 +ATOM 39 CA ALA B 10 33.993 -18.662 -13.255 0.000 +ATOM 40 CB ALA B 10 34.100 -18.025 -13.131 0.156 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8562.64 ENERGY -2.59976E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 3.857 0.709 0.277 0.051 +ATOM 3 CA ALA A 2 4.023 -3.787 0.000 0.014 +ATOM 4 CB ALA A 2 3.638 -4.367 0.248 0.008 +ATOM 5 CA ALA A 3 4.605 -3.847 -3.778 0.001 +ATOM 6 CB ALA A 3 4.390 -3.323 -4.204 0.008 +ATOM 7 CA ALA A 4 8.131 -2.618 -3.247 0.010 +ATOM 8 CB ALA A 4 8.417 -2.026 -3.474 0.024 +ATOM 9 CA ALA A 5 8.446 -5.067 -0.340 0.009 +ATOM 10 CB ALA A 5 8.238 -5.095 0.378 0.020 +ATOM 11 CA ALA A 6 6.960 -7.759 -2.523 0.011 +ATOM 12 CB ALA A 6 6.274 -7.715 -2.823 0.015 +ATOM 13 CA ALA A 7 9.239 -6.768 -5.367 0.013 +ATOM 14 CB ALA A 7 9.385 -6.347 -5.997 0.023 +ATOM 15 CA ALA A 8 12.050 -6.124 -2.866 0.001 +ATOM 16 CB ALA A 8 11.970 -5.482 -2.518 0.045 +ATOM 17 CA ALA A 9 11.756 -9.767 -1.775 0.010 +ATOM 18 CB ALA A 9 11.132 -10.119 -1.761 0.010 +ATOM 19 CA ALA A 10 13.786 -10.962 -4.786 0.005 +ATOM 20 CB ALA A 10 13.585 -11.461 -5.305 0.007 +TER +ATOM 21 CA ALA B 1 19.663 -9.146 -8.509 0.013 +ATOM 22 CB ALA B 1 20.366 -9.156 -8.562 0.054 +ATOM 23 CA ALA B 2 19.482 -12.574 -6.826 0.053 +ATOM 24 CB ALA B 2 18.813 -12.948 -6.681 0.037 +ATOM 25 CA ALA B 3 21.339 -14.782 -9.321 0.001 +ATOM 26 CB ALA B 3 21.759 -14.536 -9.920 0.040 +ATOM 27 CA ALA B 4 22.312 -18.247 -8.224 0.006 +ATOM 28 CB ALA B 4 21.859 -18.367 -7.621 0.116 +ATOM 29 CA ALA B 5 23.391 -21.227 -10.221 0.076 +ATOM 30 CB ALA B 5 23.958 -21.418 -10.593 0.056 +ATOM 31 CA ALA B 6 25.108 -23.923 -8.216 0.008 +ATOM 32 CB ALA B 6 24.924 -24.042 -7.513 0.055 +ATOM 33 CA ALA B 7 26.254 -25.604 -11.444 0.016 +ATOM 34 CB ALA B 7 25.454 -25.816 -11.389 0.072 +ATOM 35 CA ALA B 8 28.899 -23.083 -12.213 0.001 +ATOM 36 CB ALA B 8 28.887 -22.492 -12.688 0.094 +ATOM 37 CA ALA B 9 30.627 -22.109 -8.981 0.045 +ATOM 38 CB ALA B 9 30.146 -22.477 -8.628 0.193 +ATOM 39 CA ALA B 10 34.186 -22.250 -7.470 0.000 +ATOM 40 CB ALA B 10 34.779 -21.981 -6.959 0.269 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8570.67 ENERGY -2.93424E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.012 +ATOM 2 CB ALA A 1 4.284 0.373 0.366 0.003 +ATOM 3 CA ALA A 2 4.036 -3.797 0.000 0.012 +ATOM 4 CB ALA A 2 3.600 -4.285 0.136 0.004 +ATOM 5 CA ALA A 3 4.351 -4.002 -3.831 0.009 +ATOM 6 CB ALA A 3 4.030 -3.555 -4.286 0.028 +ATOM 7 CA ALA A 4 7.868 -2.703 -3.498 0.005 +ATOM 8 CB ALA A 4 7.956 -1.984 -3.279 0.060 +ATOM 9 CA ALA A 5 8.557 -5.064 -0.597 0.008 +ATOM 10 CB ALA A 5 8.205 -5.031 0.041 0.010 +ATOM 11 CA ALA A 6 7.157 -7.917 -2.679 0.012 +ATOM 12 CB ALA A 6 6.487 -7.930 -2.899 0.033 +ATOM 13 CA ALA A 7 9.368 -6.733 -5.502 0.002 +ATOM 14 CB ALA A 7 8.860 -6.286 -5.790 0.005 +ATOM 15 CA ALA A 8 12.249 -6.248 -3.112 0.007 +ATOM 16 CB ALA A 8 12.384 -5.684 -2.582 0.055 +ATOM 17 CA ALA A 9 11.726 -9.678 -1.643 0.021 +ATOM 18 CB ALA A 9 11.026 -9.882 -1.454 0.022 +ATOM 19 CA ALA A 10 13.167 -11.471 -4.685 0.004 +ATOM 20 CB ALA A 10 12.785 -11.642 -5.264 0.015 +TER +ATOM 21 CA ALA B 1 17.740 -9.632 -8.006 0.005 +ATOM 22 CB ALA B 1 17.795 -9.343 -8.696 0.105 +ATOM 23 CA ALA B 2 20.079 -12.291 -6.577 0.014 +ATOM 24 CB ALA B 2 19.837 -12.568 -5.906 0.077 +ATOM 25 CA ALA B 3 21.126 -15.629 -7.947 0.021 +ATOM 26 CB ALA B 3 21.417 -15.744 -8.565 0.041 +ATOM 27 CA ALA B 4 22.243 -18.688 -6.070 0.019 +ATOM 28 CB ALA B 4 21.976 -18.829 -5.456 0.056 +ATOM 29 CA ALA B 5 24.264 -21.662 -7.614 0.027 +ATOM 30 CB ALA B 5 24.717 -21.082 -7.950 0.065 +ATOM 31 CA ALA B 6 25.633 -24.665 -5.792 0.045 +ATOM 32 CB ALA B 6 25.148 -24.898 -5.317 0.040 +ATOM 33 CA ALA B 7 26.562 -26.454 -9.084 0.040 +ATOM 34 CB ALA B 7 26.122 -26.927 -9.418 0.007 +ATOM 35 CA ALA B 8 29.217 -23.934 -9.967 0.003 +ATOM 36 CB ALA B 8 28.781 -23.978 -10.562 0.159 +ATOM 37 CA ALA B 9 29.721 -22.205 -6.571 0.168 +ATOM 38 CB ALA B 9 29.352 -21.711 -6.080 0.033 +ATOM 39 CA ALA B 10 31.421 -25.376 -5.353 0.000 +ATOM 40 CB ALA B 10 31.895 -25.805 -5.781 0.144 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8580.67 ENERGY -3.02347E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.386 0.364 0.213 0.019 +ATOM 3 CA ALA A 2 3.797 -3.780 0.000 0.021 +ATOM 4 CB ALA A 2 3.250 -4.236 0.293 0.005 +ATOM 5 CA ALA A 3 3.923 -3.884 -3.731 0.002 +ATOM 6 CB ALA A 3 3.311 -3.638 -4.070 0.025 +ATOM 7 CA ALA A 4 7.335 -2.170 -3.545 0.003 +ATOM 8 CB ALA A 4 7.410 -1.455 -3.251 0.022 +ATOM 9 CA ALA A 5 8.415 -4.461 -0.719 0.011 +ATOM 10 CB ALA A 5 8.056 -4.499 -0.065 0.007 +ATOM 11 CA ALA A 6 7.487 -7.387 -2.946 0.011 +ATOM 12 CB ALA A 6 6.844 -7.566 -3.274 0.006 +ATOM 13 CA ALA A 7 9.485 -5.886 -5.820 0.007 +ATOM 14 CB ALA A 7 9.322 -5.203 -6.084 0.009 +ATOM 15 CA ALA A 8 12.428 -5.712 -3.402 0.003 +ATOM 16 CB ALA A 8 12.320 -4.990 -3.186 0.024 +ATOM 17 CA ALA A 9 11.921 -9.369 -2.541 0.026 +ATOM 18 CB ALA A 9 11.362 -9.733 -2.229 0.062 +ATOM 19 CA ALA A 10 12.906 -10.561 -6.028 0.023 +ATOM 20 CB ALA A 10 12.507 -10.472 -6.696 0.018 +TER +ATOM 21 CA ALA B 1 16.589 -10.072 -7.939 0.019 +ATOM 22 CB ALA B 1 16.500 -10.259 -8.693 0.067 +ATOM 23 CA ALA B 2 19.343 -12.091 -6.313 0.019 +ATOM 24 CB ALA B 2 19.331 -12.168 -5.596 0.011 +ATOM 25 CA ALA B 3 20.527 -15.419 -7.741 0.015 +ATOM 26 CB ALA B 3 20.738 -15.022 -8.315 0.026 +ATOM 27 CA ALA B 4 23.084 -17.736 -5.989 0.001 +ATOM 28 CB ALA B 4 23.378 -17.880 -5.340 0.029 +ATOM 29 CA ALA B 5 23.154 -21.253 -7.265 0.036 +ATOM 30 CB ALA B 5 23.173 -21.178 -8.057 0.123 +ATOM 31 CA ALA B 6 25.175 -23.854 -5.202 0.026 +ATOM 32 CB ALA B 6 24.840 -24.432 -4.768 0.048 +ATOM 33 CA ALA B 7 26.366 -25.504 -8.360 0.015 +ATOM 34 CB ALA B 7 25.709 -25.866 -8.409 0.008 +ATOM 35 CA ALA B 8 28.681 -22.493 -8.560 0.068 +ATOM 36 CB ALA B 8 28.612 -21.745 -8.845 0.063 +ATOM 37 CA ALA B 9 30.338 -23.321 -5.305 0.017 +ATOM 38 CB ALA B 9 30.344 -23.319 -4.637 0.179 +ATOM 39 CA ALA B 10 29.988 -27.081 -5.948 0.000 +ATOM 40 CB ALA B 10 29.924 -27.741 -6.337 0.195 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8590.67 ENERGY -2.87791E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.201 0.095 0.566 0.038 +ATOM 3 CA ALA A 2 3.815 -3.822 0.000 0.004 +ATOM 4 CB ALA A 2 3.472 -4.404 0.254 0.144 +ATOM 5 CA ALA A 3 4.362 -3.697 -3.763 0.003 +ATOM 6 CB ALA A 3 4.029 -3.186 -4.280 0.019 +ATOM 7 CA ALA A 4 7.523 -1.682 -3.305 0.027 +ATOM 8 CB ALA A 4 7.569 -1.052 -2.960 0.015 +ATOM 9 CA ALA A 5 8.735 -4.391 -0.978 0.008 +ATOM 10 CB ALA A 5 8.388 -4.483 -0.366 0.013 +ATOM 11 CA ALA A 6 7.647 -7.002 -3.482 0.002 +ATOM 12 CB ALA A 6 7.035 -7.393 -3.378 0.029 +ATOM 13 CA ALA A 7 9.440 -5.097 -6.251 0.038 +ATOM 14 CB ALA A 7 9.200 -4.688 -6.780 0.094 +ATOM 15 CA ALA A 8 12.433 -4.663 -3.968 0.035 +ATOM 16 CB ALA A 8 12.396 -4.043 -3.590 0.014 +ATOM 17 CA ALA A 9 12.578 -8.436 -3.688 0.041 +ATOM 18 CB ALA A 9 11.901 -8.578 -3.336 0.088 +ATOM 19 CA ALA A 10 12.766 -8.783 -7.482 0.002 +ATOM 20 CB ALA A 10 12.288 -8.476 -7.913 0.013 +TER +ATOM 21 CA ALA B 1 16.690 -10.503 -8.625 0.022 +ATOM 22 CB ALA B 1 17.185 -10.256 -9.052 0.022 +ATOM 23 CA ALA B 2 19.151 -11.802 -6.031 0.089 +ATOM 24 CB ALA B 2 19.265 -11.991 -5.324 0.024 +ATOM 25 CA ALA B 3 19.492 -14.941 -7.999 0.022 +ATOM 26 CB ALA B 3 19.264 -14.933 -8.715 0.023 +ATOM 27 CA ALA B 4 22.734 -16.433 -6.868 0.014 +ATOM 28 CB ALA B 4 23.192 -16.104 -6.436 0.039 +ATOM 29 CA ALA B 5 22.527 -20.153 -6.721 0.022 +ATOM 30 CB ALA B 5 22.264 -20.605 -7.212 0.131 +ATOM 31 CA ALA B 6 24.543 -23.223 -5.706 0.070 +ATOM 32 CB ALA B 6 24.590 -23.870 -5.305 0.112 +ATOM 33 CA ALA B 7 26.574 -22.886 -8.882 0.018 +ATOM 34 CB ALA B 7 26.352 -22.619 -9.611 0.040 +ATOM 35 CA ALA B 8 29.742 -22.267 -6.868 0.011 +ATOM 36 CB ALA B 8 29.527 -21.743 -6.458 0.009 +ATOM 37 CA ALA B 9 29.846 -25.904 -5.817 0.012 +ATOM 38 CB ALA B 9 29.354 -26.197 -5.371 0.094 +ATOM 39 CA ALA B 10 31.267 -27.147 -9.064 0.000 +ATOM 40 CB ALA B 10 31.795 -27.639 -9.296 0.067 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8597.17 ENERGY -2.45832E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.125 0.162 0.599 0.036 +ATOM 3 CA ALA A 2 4.018 -3.853 0.000 0.019 +ATOM 4 CB ALA A 2 3.502 -4.310 0.249 0.110 +ATOM 5 CA ALA A 3 4.074 -3.930 -3.774 0.006 +ATOM 6 CB ALA A 3 3.487 -3.683 -4.135 0.023 +ATOM 7 CA ALA A 4 7.099 -1.672 -3.983 0.003 +ATOM 8 CB ALA A 4 7.148 -0.940 -3.811 0.006 +ATOM 9 CA ALA A 5 8.897 -4.029 -1.622 0.004 +ATOM 10 CB ALA A 5 8.777 -4.073 -0.896 0.022 +ATOM 11 CA ALA A 6 7.555 -6.992 -3.687 0.017 +ATOM 12 CB ALA A 6 7.004 -7.017 -4.117 0.002 +ATOM 13 CA ALA A 7 9.255 -5.292 -6.637 0.004 +ATOM 14 CB ALA A 7 8.884 -4.655 -6.767 0.036 +ATOM 15 CA ALA A 8 12.415 -4.721 -4.656 0.002 +ATOM 16 CB ALA A 8 12.427 -4.688 -3.912 0.002 +ATOM 17 CA ALA A 9 12.960 -8.476 -4.484 0.008 +ATOM 18 CB ALA A 9 12.735 -9.096 -4.135 0.020 +ATOM 19 CA ALA A 10 12.164 -8.997 -8.123 0.037 +ATOM 20 CB ALA A 10 11.471 -8.784 -8.141 0.027 +TER +ATOM 21 CA ALA B 1 16.477 -9.329 -8.856 0.029 +ATOM 22 CB ALA B 1 16.597 -9.628 -9.477 0.024 +ATOM 23 CA ALA B 2 19.461 -10.653 -6.950 0.047 +ATOM 24 CB ALA B 2 19.643 -10.343 -6.298 0.116 +ATOM 25 CA ALA B 3 19.896 -14.198 -8.274 0.025 +ATOM 26 CB ALA B 3 19.782 -14.072 -9.006 0.007 +ATOM 27 CA ALA B 4 22.680 -16.738 -7.774 0.053 +ATOM 28 CB ALA B 4 23.194 -16.843 -7.113 0.489 +ATOM 29 CA ALA B 5 21.415 -20.360 -8.410 0.008 +ATOM 30 CB ALA B 5 21.002 -20.244 -8.989 0.046 +ATOM 31 CA ALA B 6 24.010 -23.090 -7.719 0.044 +ATOM 32 CB ALA B 6 23.858 -23.813 -7.457 0.032 +ATOM 33 CA ALA B 7 26.560 -22.238 -10.454 0.040 +ATOM 34 CB ALA B 7 26.522 -21.777 -11.025 0.042 +ATOM 35 CA ALA B 8 29.360 -22.191 -8.014 0.011 +ATOM 36 CB ALA B 8 29.604 -21.708 -7.544 0.203 +ATOM 37 CA ALA B 9 29.578 -25.990 -8.184 0.015 +ATOM 38 CB ALA B 9 28.991 -26.102 -8.724 0.096 +ATOM 39 CA ALA B 10 33.116 -25.728 -9.744 0.000 +ATOM 40 CB ALA B 10 32.729 -25.724 -10.430 0.308 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8605.22 ENERGY -2.69053E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.010 +ATOM 2 CB ALA A 1 4.204 0.264 0.537 0.058 +ATOM 3 CA ALA A 2 3.901 -3.772 0.000 0.021 +ATOM 4 CB ALA A 2 3.446 -4.100 0.519 0.055 +ATOM 5 CA ALA A 3 3.416 -3.841 -3.780 0.002 +ATOM 6 CB ALA A 3 2.880 -3.459 -4.107 0.004 +ATOM 7 CA ALA A 4 6.704 -1.998 -4.247 0.005 +ATOM 8 CB ALA A 4 6.776 -1.293 -4.075 0.002 +ATOM 9 CA ALA A 5 8.193 -4.087 -1.443 0.003 +ATOM 10 CB ALA A 5 7.931 -4.110 -0.719 0.002 +ATOM 11 CA ALA A 6 7.359 -7.124 -3.486 0.004 +ATOM 12 CB ALA A 6 6.749 -7.575 -3.547 0.007 +ATOM 13 CA ALA A 7 8.257 -5.249 -6.641 0.015 +ATOM 14 CB ALA A 7 8.137 -4.567 -6.995 0.024 +ATOM 15 CA ALA A 8 11.724 -4.763 -5.128 0.002 +ATOM 16 CB ALA A 8 11.993 -4.255 -4.691 0.006 +ATOM 17 CA ALA A 9 11.806 -8.463 -4.204 0.002 +ATOM 18 CB ALA A 9 11.450 -8.825 -3.641 0.027 +ATOM 19 CA ALA A 10 11.645 -9.373 -7.893 0.009 +ATOM 20 CB ALA A 10 11.100 -9.286 -8.416 0.047 +TER +ATOM 21 CA ALA B 1 16.613 -8.803 -9.818 0.012 +ATOM 22 CB ALA B 1 16.344 -9.108 -10.400 0.096 +ATOM 23 CA ALA B 2 19.412 -10.318 -7.752 0.030 +ATOM 24 CB ALA B 2 19.735 -9.841 -7.238 0.055 +ATOM 25 CA ALA B 3 19.323 -14.132 -8.279 0.037 +ATOM 26 CB ALA B 3 19.188 -14.154 -8.971 0.059 +ATOM 27 CA ALA B 4 21.684 -16.764 -6.942 0.024 +ATOM 28 CB ALA B 4 21.401 -16.942 -6.269 0.061 +ATOM 29 CA ALA B 5 21.006 -19.881 -9.090 0.036 +ATOM 30 CB ALA B 5 21.102 -19.926 -9.829 0.092 +ATOM 31 CA ALA B 6 22.870 -23.233 -8.761 0.023 +ATOM 32 CB ALA B 6 22.740 -23.837 -9.142 0.120 +ATOM 33 CA ALA B 7 25.619 -21.640 -10.825 0.031 +ATOM 34 CB ALA B 7 25.421 -20.961 -11.031 0.119 +ATOM 35 CA ALA B 8 27.979 -22.337 -7.971 0.093 +ATOM 36 CB ALA B 8 27.742 -22.516 -7.236 0.087 +ATOM 37 CA ALA B 9 29.915 -24.883 -10.102 0.047 +ATOM 38 CB ALA B 9 29.900 -25.332 -10.673 0.125 +ATOM 39 CA ALA B 10 33.589 -26.135 -9.812 0.000 +ATOM 40 CB ALA B 10 34.237 -25.744 -10.023 0.015 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8615.22 ENERGY -2.70590E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.209 0.167 0.561 0.001 +ATOM 3 CA ALA A 2 3.919 -3.851 0.000 0.007 +ATOM 4 CB ALA A 2 3.699 -4.505 -0.155 0.010 +ATOM 5 CA ALA A 3 3.515 -3.912 -3.778 0.003 +ATOM 6 CB ALA A 3 2.932 -3.599 -4.154 0.001 +ATOM 7 CA ALA A 4 6.676 -1.890 -4.179 0.003 +ATOM 8 CB ALA A 4 6.892 -1.314 -3.831 0.023 +ATOM 9 CA ALA A 5 8.498 -4.572 -2.201 0.002 +ATOM 10 CB ALA A 5 8.530 -4.603 -1.435 0.016 +ATOM 11 CA ALA A 6 6.710 -7.306 -4.093 0.006 +ATOM 12 CB ALA A 6 6.002 -7.443 -3.996 0.006 +ATOM 13 CA ALA A 7 7.519 -5.675 -7.438 0.004 +ATOM 14 CB ALA A 7 7.197 -5.062 -7.731 0.012 +ATOM 15 CA ALA A 8 10.956 -4.826 -6.078 0.006 +ATOM 16 CB ALA A 8 11.122 -4.277 -5.565 0.035 +ATOM 17 CA ALA A 9 11.448 -8.292 -4.559 0.005 +ATOM 18 CB ALA A 9 10.869 -8.548 -4.105 0.029 +ATOM 19 CA ALA A 10 12.517 -9.732 -7.901 0.029 +ATOM 20 CB ALA A 10 12.126 -9.817 -8.534 0.047 +TER +ATOM 21 CA ALA B 1 17.274 -8.008 -10.901 0.003 +ATOM 22 CB ALA B 1 17.546 -7.557 -11.365 0.074 +ATOM 23 CA ALA B 2 18.178 -10.587 -8.293 0.028 +ATOM 24 CB ALA B 2 17.649 -10.744 -7.774 0.099 +ATOM 25 CA ALA B 3 19.650 -13.756 -9.879 0.022 +ATOM 26 CB ALA B 3 19.967 -14.369 -10.221 0.072 +ATOM 27 CA ALA B 4 20.157 -16.662 -7.434 0.081 +ATOM 28 CB ALA B 4 19.787 -16.927 -6.812 0.031 +ATOM 29 CA ALA B 5 19.996 -19.584 -9.819 0.049 +ATOM 30 CB ALA B 5 19.770 -19.200 -10.399 0.065 +ATOM 31 CA ALA B 6 22.528 -22.361 -9.721 0.023 +ATOM 32 CB ALA B 6 22.513 -23.058 -9.972 0.081 +ATOM 33 CA ALA B 7 25.282 -21.543 -12.159 0.020 +ATOM 34 CB ALA B 7 25.378 -20.921 -12.380 0.135 +ATOM 35 CA ALA B 8 28.025 -23.455 -10.409 0.076 +ATOM 36 CB ALA B 8 28.319 -24.017 -9.888 0.085 +ATOM 37 CA ALA B 9 30.962 -25.027 -12.286 0.015 +ATOM 38 CB ALA B 9 31.307 -24.861 -12.878 0.078 +ATOM 39 CA ALA B 10 34.018 -24.850 -9.925 0.000 +ATOM 40 CB ALA B 10 34.218 -24.796 -9.304 0.078 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8623.46 ENERGY -2.49095E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.000 +ATOM 2 CB ALA A 1 4.223 0.235 0.535 0.002 +ATOM 3 CA ALA A 2 3.829 -3.765 0.000 0.025 +ATOM 4 CB ALA A 2 3.624 -3.885 0.679 0.020 +ATOM 5 CA ALA A 3 2.617 -3.830 -3.643 0.005 +ATOM 6 CB ALA A 3 2.076 -3.419 -3.941 0.008 +ATOM 7 CA ALA A 4 5.853 -2.160 -4.736 0.007 +ATOM 8 CB ALA A 4 5.983 -1.455 -4.629 0.007 +ATOM 9 CA ALA A 5 7.774 -4.210 -2.183 0.002 +ATOM 10 CB ALA A 5 7.591 -4.157 -1.475 0.072 +ATOM 11 CA ALA A 6 6.148 -7.361 -3.569 0.014 +ATOM 12 CB ALA A 6 5.475 -7.617 -3.366 0.001 +ATOM 13 CA ALA A 7 7.250 -6.139 -7.012 0.008 +ATOM 14 CB ALA A 7 7.055 -5.524 -7.330 0.015 +ATOM 15 CA ALA A 8 10.621 -5.298 -5.573 0.004 +ATOM 16 CB ALA A 8 10.601 -4.693 -5.187 0.030 +ATOM 17 CA ALA A 9 10.967 -8.869 -4.294 0.005 +ATOM 18 CB ALA A 9 10.386 -9.311 -4.080 0.022 +ATOM 19 CA ALA A 10 12.416 -9.936 -7.638 0.021 +ATOM 20 CB ALA A 10 12.602 -9.977 -8.367 0.004 +TER +ATOM 21 CA ALA B 1 17.666 -7.997 -10.075 0.060 +ATOM 22 CB ALA B 1 18.086 -7.903 -10.562 0.030 +ATOM 23 CA ALA B 2 16.837 -11.263 -8.161 0.005 +ATOM 24 CB ALA B 2 16.266 -11.708 -8.078 0.011 +ATOM 25 CA ALA B 3 18.865 -14.289 -8.986 0.032 +ATOM 26 CB ALA B 3 19.449 -14.806 -8.997 0.132 +ATOM 27 CA ALA B 4 18.120 -17.258 -6.674 0.013 +ATOM 28 CB ALA B 4 17.638 -17.208 -6.146 0.118 +ATOM 29 CA ALA B 5 18.841 -20.685 -8.125 0.040 +ATOM 30 CB ALA B 5 18.943 -20.851 -8.921 0.064 +ATOM 31 CA ALA B 6 22.590 -21.380 -8.212 0.042 +ATOM 32 CB ALA B 6 22.944 -21.490 -7.640 0.091 +ATOM 33 CA ALA B 7 24.588 -23.437 -10.784 0.002 +ATOM 34 CB ALA B 7 24.763 -23.300 -11.501 0.087 +ATOM 35 CA ALA B 8 27.891 -24.994 -9.648 0.035 +ATOM 36 CB ALA B 8 27.739 -25.735 -9.495 0.145 +ATOM 37 CA ALA B 9 31.594 -25.431 -10.485 0.008 +ATOM 38 CB ALA B 9 31.881 -24.861 -10.940 0.059 +ATOM 39 CA ALA B 10 33.781 -24.858 -7.305 0.000 +ATOM 40 CB ALA B 10 34.282 -25.439 -7.176 0.141 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8632.11 ENERGY -1.97325E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.219 0.298 0.535 0.002 +ATOM 3 CA ALA A 2 3.857 -3.782 0.000 0.003 +ATOM 4 CB ALA A 2 3.488 -4.396 0.188 0.060 +ATOM 5 CA ALA A 3 2.792 -3.957 -3.645 0.006 +ATOM 6 CB ALA A 3 2.195 -3.612 -3.944 0.002 +ATOM 7 CA ALA A 4 6.032 -2.296 -4.711 0.002 +ATOM 8 CB ALA A 4 6.173 -1.592 -4.639 0.012 +ATOM 9 CA ALA A 5 7.912 -4.516 -2.278 0.002 +ATOM 10 CB ALA A 5 7.627 -4.612 -1.577 0.028 +ATOM 11 CA ALA A 6 6.581 -7.564 -4.165 0.005 +ATOM 12 CB ALA A 6 5.888 -7.739 -4.314 0.014 +ATOM 13 CA ALA A 7 7.706 -6.138 -7.511 0.003 +ATOM 14 CB ALA A 7 7.441 -5.574 -7.915 0.013 +ATOM 15 CA ALA A 8 11.072 -5.265 -5.947 0.010 +ATOM 16 CB ALA A 8 11.175 -4.945 -5.307 0.022 +ATOM 17 CA ALA A 9 11.671 -8.933 -5.300 0.001 +ATOM 18 CB ALA A 9 11.137 -9.389 -5.056 0.013 +ATOM 19 CA ALA A 10 12.614 -9.469 -8.937 0.002 +ATOM 20 CB ALA A 10 12.011 -9.836 -9.242 0.028 +TER +ATOM 21 CA ALA B 1 18.661 -7.748 -10.193 0.027 +ATOM 22 CB ALA B 1 19.239 -7.310 -10.194 0.086 +ATOM 23 CA ALA B 2 17.451 -11.305 -9.247 0.005 +ATOM 24 CB ALA B 2 16.805 -11.557 -9.147 0.108 +ATOM 25 CA ALA B 3 18.605 -14.587 -10.557 0.019 +ATOM 26 CB ALA B 3 19.122 -14.814 -11.032 0.097 +ATOM 27 CA ALA B 4 17.402 -17.482 -8.379 0.066 +ATOM 28 CB ALA B 4 16.818 -17.767 -7.994 0.005 +ATOM 29 CA ALA B 5 19.346 -20.071 -10.456 0.063 +ATOM 30 CB ALA B 5 19.301 -20.220 -11.197 0.031 +ATOM 31 CA ALA B 6 22.978 -21.028 -10.322 0.006 +ATOM 32 CB ALA B 6 23.550 -21.068 -9.966 0.163 +ATOM 33 CA ALA B 7 25.259 -23.425 -12.330 0.039 +ATOM 34 CB ALA B 7 25.775 -23.739 -12.589 0.071 +ATOM 35 CA ALA B 8 28.517 -25.002 -10.968 0.012 +ATOM 36 CB ALA B 8 28.451 -25.815 -10.863 0.239 +ATOM 37 CA ALA B 9 31.791 -23.365 -12.210 0.063 +ATOM 38 CB ALA B 9 32.017 -23.186 -11.481 0.022 +ATOM 39 CA ALA B 10 34.568 -25.961 -11.705 0.000 +ATOM 40 CB ALA B 10 35.041 -26.484 -11.424 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8642.11 ENERGY -2.06368E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.009 +ATOM 2 CB ALA A 1 4.281 0.268 0.504 0.017 +ATOM 3 CA ALA A 2 3.899 -3.826 0.000 0.015 +ATOM 4 CB ALA A 2 3.594 -4.474 0.122 0.020 +ATOM 5 CA ALA A 3 3.432 -3.758 -3.771 0.013 +ATOM 6 CB ALA A 3 2.973 -3.368 -4.199 0.022 +ATOM 7 CA ALA A 4 6.785 -1.976 -4.086 0.002 +ATOM 8 CB ALA A 4 6.917 -1.276 -3.799 0.006 +ATOM 9 CA ALA A 5 8.461 -4.672 -2.038 0.004 +ATOM 10 CB ALA A 5 8.380 -4.805 -1.323 0.005 +ATOM 11 CA ALA A 6 7.037 -7.271 -4.407 0.004 +ATOM 12 CB ALA A 6 6.327 -7.515 -4.394 0.006 +ATOM 13 CA ALA A 7 7.814 -5.069 -7.398 0.006 +ATOM 14 CB ALA A 7 7.663 -4.327 -7.409 0.028 +ATOM 15 CA ALA A 8 11.245 -4.498 -5.878 0.002 +ATOM 16 CB ALA A 8 11.375 -4.272 -5.167 0.004 +ATOM 17 CA ALA A 9 11.877 -8.254 -5.643 0.007 +ATOM 18 CB ALA A 9 11.327 -8.721 -5.491 0.017 +ATOM 19 CA ALA A 10 12.533 -8.366 -9.359 0.004 +ATOM 20 CB ALA A 10 11.879 -8.352 -9.730 0.019 +TER +ATOM 21 CA ALA B 1 18.978 -7.970 -11.417 0.001 +ATOM 22 CB ALA B 1 19.737 -7.926 -11.332 0.028 +ATOM 23 CA ALA B 2 17.345 -11.071 -10.029 0.015 +ATOM 24 CB ALA B 2 16.785 -11.551 -9.965 0.102 +ATOM 25 CA ALA B 3 19.813 -13.983 -10.714 0.044 +ATOM 26 CB ALA B 3 20.419 -14.075 -10.326 0.062 +ATOM 27 CA ALA B 4 18.257 -17.377 -10.839 0.015 +ATOM 28 CB ALA B 4 17.825 -17.992 -11.071 0.253 +ATOM 29 CA ALA B 5 20.756 -18.377 -13.488 0.022 +ATOM 30 CB ALA B 5 20.771 -17.644 -13.696 0.027 +ATOM 31 CA ALA B 6 22.654 -20.402 -10.887 0.020 +ATOM 32 CB ALA B 6 22.443 -20.894 -10.310 0.066 +ATOM 33 CA ALA B 7 25.400 -22.493 -12.802 0.037 +ATOM 34 CB ALA B 7 25.187 -22.300 -13.522 0.104 +ATOM 35 CA ALA B 8 28.933 -22.964 -11.321 0.057 +ATOM 36 CB ALA B 8 28.966 -23.600 -11.571 0.069 +ATOM 37 CA ALA B 9 32.070 -22.784 -13.440 0.007 +ATOM 38 CB ALA B 9 32.675 -22.471 -13.311 0.140 +ATOM 39 CA ALA B 10 34.411 -24.854 -15.540 0.000 +ATOM 40 CB ALA B 10 35.089 -25.109 -15.679 0.096 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8649.87 ENERGY -2.16856E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.171 0.307 0.530 0.017 +ATOM 3 CA ALA A 2 4.135 -3.762 0.000 0.002 +ATOM 4 CB ALA A 2 3.560 -4.241 0.151 0.009 +ATOM 5 CA ALA A 3 4.000 -3.813 -3.786 0.001 +ATOM 6 CB ALA A 3 3.484 -3.525 -4.204 0.022 +ATOM 7 CA ALA A 4 7.195 -1.720 -3.875 0.001 +ATOM 8 CB ALA A 4 7.209 -1.104 -3.472 0.025 +ATOM 9 CA ALA A 5 9.007 -4.305 -1.763 0.004 +ATOM 10 CB ALA A 5 8.841 -4.533 -1.086 0.011 +ATOM 11 CA ALA A 6 7.577 -7.138 -3.822 0.001 +ATOM 12 CB ALA A 6 6.818 -7.251 -3.840 0.031 +ATOM 13 CA ALA A 7 8.311 -5.125 -6.978 0.008 +ATOM 14 CB ALA A 7 7.999 -4.504 -7.249 0.020 +ATOM 15 CA ALA A 8 11.821 -4.565 -5.642 0.013 +ATOM 16 CB ALA A 8 11.962 -4.166 -5.044 0.004 +ATOM 17 CA ALA A 9 12.265 -8.269 -4.888 0.008 +ATOM 18 CB ALA A 9 11.737 -8.698 -4.508 0.010 +ATOM 19 CA ALA A 10 12.440 -9.055 -8.589 0.019 +ATOM 20 CB ALA A 10 11.932 -8.903 -9.112 0.010 +TER +ATOM 21 CA ALA B 1 18.346 -8.720 -9.923 0.016 +ATOM 22 CB ALA B 1 19.021 -8.487 -9.954 0.034 +ATOM 23 CA ALA B 2 18.203 -12.416 -8.988 0.003 +ATOM 24 CB ALA B 2 17.428 -12.184 -8.937 0.029 +ATOM 25 CA ALA B 3 20.531 -15.398 -9.435 0.018 +ATOM 26 CB ALA B 3 20.878 -15.892 -9.019 0.102 +ATOM 27 CA ALA B 4 18.833 -18.679 -10.301 0.005 +ATOM 28 CB ALA B 4 18.175 -18.687 -10.810 0.186 +ATOM 29 CA ALA B 5 22.067 -19.970 -11.820 0.003 +ATOM 30 CB ALA B 5 22.774 -20.224 -11.999 0.014 +ATOM 31 CA ALA B 6 22.792 -21.468 -8.390 0.022 +ATOM 32 CB ALA B 6 22.430 -21.647 -7.753 0.002 +ATOM 33 CA ALA B 7 26.300 -22.365 -9.506 0.028 +ATOM 34 CB ALA B 7 26.493 -22.303 -10.293 0.099 +ATOM 35 CA ALA B 8 29.332 -24.352 -8.676 0.069 +ATOM 36 CB ALA B 8 29.335 -24.984 -8.287 0.115 +ATOM 37 CA ALA B 9 31.473 -24.211 -11.862 0.003 +ATOM 38 CB ALA B 9 31.313 -23.651 -12.377 0.103 +ATOM 39 CA ALA B 10 34.844 -25.716 -12.620 0.000 +ATOM 40 CB ALA B 10 35.470 -25.418 -12.555 0.257 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8659.87 ENERGY -2.93654E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.271 0.389 0.423 0.030 +ATOM 3 CA ALA A 2 4.049 -3.747 0.000 0.010 +ATOM 4 CB ALA A 2 3.528 -4.214 0.296 0.007 +ATOM 5 CA ALA A 3 3.324 -3.683 -3.750 0.001 +ATOM 6 CB ALA A 3 2.732 -3.334 -4.053 0.021 +ATOM 7 CA ALA A 4 6.511 -1.668 -4.236 0.005 +ATOM 8 CB ALA A 4 6.655 -0.960 -4.120 0.014 +ATOM 9 CA ALA A 5 8.263 -3.893 -1.751 0.002 +ATOM 10 CB ALA A 5 8.001 -3.993 -1.086 0.022 +ATOM 11 CA ALA A 6 7.167 -6.862 -3.762 0.003 +ATOM 12 CB ALA A 6 6.436 -6.960 -3.979 0.026 +ATOM 13 CA ALA A 7 8.323 -4.948 -6.802 0.001 +ATOM 14 CB ALA A 7 8.135 -4.243 -6.989 0.016 +ATOM 15 CA ALA A 8 11.774 -4.638 -5.196 0.003 +ATOM 16 CB ALA A 8 11.913 -4.179 -4.638 0.018 +ATOM 17 CA ALA A 9 11.576 -8.201 -3.907 0.005 +ATOM 18 CB ALA A 9 10.999 -8.469 -3.551 0.010 +ATOM 19 CA ALA A 10 11.539 -9.431 -7.515 0.025 +ATOM 20 CB ALA A 10 11.077 -9.146 -8.038 0.020 +TER +ATOM 21 CA ALA B 1 18.815 -9.909 -8.343 0.019 +ATOM 22 CB ALA B 1 19.426 -9.620 -8.081 0.040 +ATOM 23 CA ALA B 2 16.995 -13.245 -7.791 0.013 +ATOM 24 CB ALA B 2 16.250 -13.193 -8.045 0.108 +ATOM 25 CA ALA B 3 19.095 -16.160 -8.843 0.015 +ATOM 26 CB ALA B 3 19.915 -16.268 -8.847 0.117 +ATOM 27 CA ALA B 4 18.104 -19.816 -8.697 0.011 +ATOM 28 CB ALA B 4 17.802 -19.657 -9.371 0.009 +ATOM 29 CA ALA B 5 21.718 -20.874 -8.548 0.054 +ATOM 30 CB ALA B 5 22.305 -20.691 -9.034 0.040 +ATOM 31 CA ALA B 6 24.073 -21.874 -5.787 0.054 +ATOM 32 CB ALA B 6 23.775 -22.497 -5.528 0.072 +ATOM 33 CA ALA B 7 26.726 -24.159 -7.322 0.034 +ATOM 34 CB ALA B 7 27.030 -23.673 -7.852 0.086 +ATOM 35 CA ALA B 8 29.595 -25.167 -5.001 0.020 +ATOM 36 CB ALA B 8 29.718 -25.383 -4.252 0.197 +ATOM 37 CA ALA B 9 30.629 -26.911 -8.233 0.017 +ATOM 38 CB ALA B 9 30.477 -26.964 -9.024 0.169 +ATOM 39 CA ALA B 10 32.501 -23.799 -9.305 0.000 +ATOM 40 CB ALA B 10 33.248 -23.833 -9.281 0.253 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8666.96 ENERGY -2.29850E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.219 0.226 0.576 0.030 +ATOM 3 CA ALA A 2 4.090 -3.745 0.000 0.009 +ATOM 4 CB ALA A 2 3.650 -4.210 0.394 0.023 +ATOM 5 CA ALA A 3 3.552 -3.929 -3.758 0.015 +ATOM 6 CB ALA A 3 3.045 -3.569 -4.160 0.021 +ATOM 7 CA ALA A 4 6.874 -2.176 -4.306 0.003 +ATOM 8 CB ALA A 4 7.009 -1.465 -4.443 0.006 +ATOM 9 CA ALA A 5 8.380 -4.338 -1.572 0.005 +ATOM 10 CB ALA A 5 8.308 -4.271 -0.836 0.002 +ATOM 11 CA ALA A 6 7.043 -7.479 -3.213 0.002 +ATOM 12 CB ALA A 6 6.327 -7.525 -3.303 0.028 +ATOM 13 CA ALA A 7 8.614 -6.376 -6.458 0.002 +ATOM 14 CB ALA A 7 8.455 -5.775 -6.864 0.016 +ATOM 15 CA ALA A 8 11.817 -5.435 -4.702 0.007 +ATOM 16 CB ALA A 8 11.876 -4.892 -4.197 0.017 +ATOM 17 CA ALA A 9 11.684 -8.555 -2.500 0.004 +ATOM 18 CB ALA A 9 11.118 -8.743 -2.028 0.005 +ATOM 19 CA ALA A 10 11.981 -10.762 -5.582 0.015 +ATOM 20 CB ALA A 10 11.552 -10.771 -6.173 0.044 +TER +ATOM 21 CA ALA B 1 17.865 -11.429 -6.122 0.037 +ATOM 22 CB ALA B 1 18.139 -11.217 -5.408 0.065 +ATOM 23 CA ALA B 2 16.835 -15.159 -6.461 0.018 +ATOM 24 CB ALA B 2 16.703 -15.462 -7.148 0.165 +ATOM 25 CA ALA B 3 19.226 -17.895 -5.370 0.051 +ATOM 26 CB ALA B 3 19.881 -17.582 -5.292 0.020 +ATOM 27 CA ALA B 4 18.697 -21.412 -3.969 0.003 +ATOM 28 CB ALA B 4 18.213 -21.814 -4.482 0.043 +ATOM 29 CA ALA B 5 22.132 -22.579 -4.896 0.015 +ATOM 30 CB ALA B 5 22.068 -22.175 -5.536 0.024 +ATOM 31 CA ALA B 6 24.229 -22.777 -1.666 0.005 +ATOM 32 CB ALA B 6 23.774 -22.866 -1.130 0.061 +ATOM 33 CA ALA B 7 26.787 -25.436 -2.705 0.015 +ATOM 34 CB ALA B 7 27.480 -25.350 -2.948 0.101 +ATOM 35 CA ALA B 8 29.566 -25.924 -0.129 0.052 +ATOM 36 CB ALA B 8 29.503 -25.797 0.578 0.070 +ATOM 37 CA ALA B 9 32.164 -28.290 -1.872 0.114 +ATOM 38 CB ALA B 9 32.228 -28.941 -2.233 0.242 +ATOM 39 CA ALA B 10 33.153 -25.721 -4.528 0.000 +ATOM 40 CB ALA B 10 32.510 -25.410 -4.379 0.189 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8675.47 ENERGY -2.64384E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.018 +ATOM 2 CB ALA A 1 4.238 0.286 0.529 0.035 +ATOM 3 CA ALA A 2 3.921 -3.818 0.000 0.013 +ATOM 4 CB ALA A 2 3.385 -4.265 0.240 0.053 +ATOM 5 CA ALA A 3 3.494 -4.017 -3.721 0.019 +ATOM 6 CB ALA A 3 3.096 -3.597 -4.168 0.009 +ATOM 7 CA ALA A 4 6.938 -2.517 -4.212 0.050 +ATOM 8 CB ALA A 4 7.154 -1.822 -4.085 0.022 +ATOM 9 CA ALA A 5 8.276 -4.377 -1.213 0.035 +ATOM 10 CB ALA A 5 7.925 -4.323 -0.506 0.024 +ATOM 11 CA ALA A 6 6.993 -7.566 -2.774 0.004 +ATOM 12 CB ALA A 6 6.306 -7.733 -2.935 0.080 +ATOM 13 CA ALA A 7 8.442 -6.466 -6.116 0.041 +ATOM 14 CB ALA A 7 8.261 -5.835 -6.393 0.058 +ATOM 15 CA ALA A 8 11.743 -5.702 -4.398 0.004 +ATOM 16 CB ALA A 8 11.858 -5.119 -3.916 0.024 +ATOM 17 CA ALA A 9 11.465 -8.838 -2.368 0.008 +ATOM 18 CB ALA A 9 10.804 -9.160 -2.085 0.063 +ATOM 19 CA ALA A 10 12.115 -10.968 -5.403 0.013 +ATOM 20 CB ALA A 10 11.619 -11.098 -5.931 0.034 +TER +ATOM 21 CA ALA B 1 17.154 -12.224 -5.591 0.003 +ATOM 22 CB ALA B 1 17.505 -12.477 -5.013 0.021 +ATOM 23 CA ALA B 2 16.542 -15.983 -5.547 0.021 +ATOM 24 CB ALA B 2 16.240 -16.096 -6.244 0.089 +ATOM 25 CA ALA B 3 19.525 -18.018 -4.283 0.009 +ATOM 26 CB ALA B 3 20.066 -17.807 -3.812 0.003 +ATOM 27 CA ALA B 4 18.415 -21.550 -3.414 0.001 +ATOM 28 CB ALA B 4 17.968 -21.551 -4.013 0.027 +ATOM 29 CA ALA B 5 21.695 -22.845 -4.841 0.018 +ATOM 30 CB ALA B 5 22.196 -22.607 -5.255 0.122 +ATOM 31 CA ALA B 6 23.296 -23.230 -1.382 0.012 +ATOM 32 CB ALA B 6 23.103 -23.450 -0.595 0.054 +ATOM 33 CA ALA B 7 26.704 -24.949 -1.781 0.011 +ATOM 34 CB ALA B 7 27.163 -24.784 -2.367 0.005 +ATOM 35 CA ALA B 8 29.215 -26.754 0.432 0.044 +ATOM 36 CB ALA B 8 29.173 -27.215 0.979 0.158 +ATOM 37 CA ALA B 9 31.903 -28.245 -1.786 0.008 +ATOM 38 CB ALA B 9 31.847 -27.477 -2.209 0.163 +ATOM 39 CA ALA B 10 35.558 -27.500 -1.287 0.000 +ATOM 40 CB ALA B 10 36.244 -27.448 -0.775 0.012 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8685.39 ENERGY -1.03235E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.218 0.117 0.589 0.007 +ATOM 3 CA ALA A 2 3.796 -3.812 0.000 0.014 +ATOM 4 CB ALA A 2 3.122 -4.058 0.263 0.009 +ATOM 5 CA ALA A 3 3.738 -3.899 -3.807 0.005 +ATOM 6 CB ALA A 3 3.390 -3.654 -4.452 0.045 +ATOM 7 CA ALA A 4 7.043 -2.107 -4.106 0.008 +ATOM 8 CB ALA A 4 7.026 -1.504 -3.632 0.041 +ATOM 9 CA ALA A 5 8.252 -4.473 -1.348 0.008 +ATOM 10 CB ALA A 5 8.058 -4.426 -0.645 0.019 +ATOM 11 CA ALA A 6 7.194 -7.467 -3.394 0.039 +ATOM 12 CB ALA A 6 6.439 -7.486 -3.630 0.039 +ATOM 13 CA ALA A 7 8.652 -5.809 -6.459 0.039 +ATOM 14 CB ALA A 7 8.589 -5.222 -6.943 0.014 +ATOM 15 CA ALA A 8 12.013 -5.490 -4.678 0.013 +ATOM 16 CB ALA A 8 11.940 -5.240 -3.957 0.014 +ATOM 17 CA ALA A 9 11.589 -8.822 -2.849 0.007 +ATOM 18 CB ALA A 9 11.034 -9.090 -2.414 0.005 +ATOM 19 CA ALA A 10 11.338 -10.647 -6.106 0.007 +ATOM 20 CB ALA A 10 10.704 -10.708 -6.540 0.003 +TER +ATOM 21 CA ALA B 1 17.404 -10.949 -6.666 0.005 +ATOM 22 CB ALA B 1 17.680 -11.440 -6.243 0.004 +ATOM 23 CA ALA B 2 16.297 -14.270 -7.979 0.003 +ATOM 24 CB ALA B 2 16.116 -14.573 -8.689 0.028 +ATOM 25 CA ALA B 3 18.772 -16.925 -6.726 0.040 +ATOM 26 CB ALA B 3 18.982 -16.751 -6.058 0.085 +ATOM 27 CA ALA B 4 18.386 -20.601 -7.596 0.012 +ATOM 28 CB ALA B 4 18.406 -20.397 -8.266 0.019 +ATOM 29 CA ALA B 5 22.194 -21.100 -7.662 0.032 +ATOM 30 CB ALA B 5 23.015 -21.052 -7.820 0.073 +ATOM 31 CA ALA B 6 22.992 -24.011 -5.224 0.013 +ATOM 32 CB ALA B 6 22.739 -24.511 -4.687 0.051 +ATOM 33 CA ALA B 7 26.348 -25.340 -6.112 0.033 +ATOM 34 CB ALA B 7 26.614 -24.748 -6.356 0.095 +ATOM 35 CA ALA B 8 29.596 -25.104 -4.223 0.038 +ATOM 36 CB ALA B 8 30.000 -25.200 -3.671 0.074 +ATOM 37 CA ALA B 9 31.468 -27.899 -6.085 0.007 +ATOM 38 CB ALA B 9 31.058 -28.288 -6.621 0.099 +ATOM 39 CA ALA B 10 35.298 -27.364 -5.405 0.000 +ATOM 40 CB ALA B 10 35.859 -26.984 -5.089 0.025 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8695.39 ENERGY -1.48777E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.256 0.200 0.534 0.056 +ATOM 3 CA ALA A 2 3.862 -3.758 0.000 0.008 +ATOM 4 CB ALA A 2 3.503 -4.352 -0.112 0.079 +ATOM 5 CA ALA A 3 3.827 -3.894 -3.793 0.005 +ATOM 6 CB ALA A 3 3.352 -3.427 -4.093 0.065 +ATOM 7 CA ALA A 4 7.174 -2.131 -3.751 0.029 +ATOM 8 CB ALA A 4 7.401 -1.478 -3.448 0.014 +ATOM 9 CA ALA A 5 8.248 -4.463 -0.976 0.003 +ATOM 10 CB ALA A 5 7.845 -4.522 -0.330 0.028 +ATOM 11 CA ALA A 6 7.095 -7.351 -3.108 0.008 +ATOM 12 CB ALA A 6 6.350 -7.500 -3.200 0.051 +ATOM 13 CA ALA A 7 8.739 -5.734 -6.081 0.004 +ATOM 14 CB ALA A 7 8.559 -5.035 -6.313 0.035 +ATOM 15 CA ALA A 8 12.090 -5.824 -4.450 0.019 +ATOM 16 CB ALA A 8 12.384 -5.658 -3.778 0.017 +ATOM 17 CA ALA A 9 11.657 -9.567 -3.945 0.037 +ATOM 18 CB ALA A 9 11.126 -9.491 -3.441 0.018 +ATOM 19 CA ALA A 10 11.400 -10.158 -7.722 0.011 +ATOM 20 CB ALA A 10 10.792 -9.929 -8.180 0.039 +TER +ATOM 21 CA ALA B 1 16.890 -8.994 -7.977 0.009 +ATOM 22 CB ALA B 1 17.157 -8.953 -7.235 0.007 +ATOM 23 CA ALA B 2 17.021 -12.449 -9.514 0.021 +ATOM 24 CB ALA B 2 16.639 -12.785 -10.126 0.051 +ATOM 25 CA ALA B 3 19.092 -15.596 -10.088 0.020 +ATOM 26 CB ALA B 3 19.473 -15.542 -9.510 0.008 +ATOM 27 CA ALA B 4 19.109 -19.157 -11.468 0.009 +ATOM 28 CB ALA B 4 18.690 -19.692 -11.808 0.032 +ATOM 29 CA ALA B 5 22.400 -20.266 -10.312 0.013 +ATOM 30 CB ALA B 5 22.385 -19.646 -9.987 0.076 +ATOM 31 CA ALA B 6 23.536 -23.508 -8.774 0.017 +ATOM 32 CB ALA B 6 23.161 -24.086 -8.797 0.072 +ATOM 33 CA ALA B 7 26.207 -23.735 -11.522 0.025 +ATOM 34 CB ALA B 7 26.481 -23.763 -12.085 0.102 +ATOM 35 CA ALA B 8 29.438 -23.583 -9.464 0.040 +ATOM 36 CB ALA B 8 29.338 -23.677 -8.652 0.053 +ATOM 37 CA ALA B 9 31.009 -26.993 -10.019 0.032 +ATOM 38 CB ALA B 9 30.572 -27.426 -10.488 0.109 +ATOM 39 CA ALA B 10 34.572 -25.642 -9.488 0.000 +ATOM 40 CB ALA B 10 35.203 -25.278 -9.564 0.008 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8705.39 ENERGY -1.95516E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.033 +ATOM 2 CB ALA A 1 4.124 0.526 0.347 0.040 +ATOM 3 CA ALA A 2 3.607 -3.843 0.000 0.015 +ATOM 4 CB ALA A 2 3.012 -4.259 0.184 0.005 +ATOM 5 CA ALA A 3 4.000 -3.908 -3.748 0.019 +ATOM 6 CB ALA A 3 3.411 -3.961 -4.297 0.008 +ATOM 7 CA ALA A 4 7.497 -2.500 -3.649 0.013 +ATOM 8 CB ALA A 4 7.725 -2.006 -3.134 0.006 +ATOM 9 CA ALA A 5 8.722 -5.477 -1.576 0.027 +ATOM 10 CB ALA A 5 8.580 -5.599 -0.846 0.019 +ATOM 11 CA ALA A 6 6.677 -7.761 -3.828 0.002 +ATOM 12 CB ALA A 6 5.954 -7.719 -3.946 0.036 +ATOM 13 CA ALA A 7 8.471 -6.279 -6.839 0.000 +ATOM 14 CB ALA A 7 8.290 -5.602 -7.119 0.023 +ATOM 15 CA ALA A 8 11.767 -6.402 -5.060 0.004 +ATOM 16 CB ALA A 8 12.061 -6.066 -4.415 0.047 +ATOM 17 CA ALA A 9 11.475 -10.185 -4.736 0.012 +ATOM 18 CB ALA A 9 10.833 -10.576 -4.565 0.031 +ATOM 19 CA ALA A 10 11.783 -10.460 -8.497 0.013 +ATOM 20 CB ALA A 10 11.278 -10.268 -9.027 0.010 +TER +ATOM 21 CA ALA B 1 17.338 -8.806 -10.147 0.007 +ATOM 22 CB ALA B 1 17.943 -8.961 -9.793 0.043 +ATOM 23 CA ALA B 2 16.671 -12.430 -11.184 0.042 +ATOM 24 CB ALA B 2 16.249 -12.587 -11.766 0.022 +ATOM 25 CA ALA B 3 19.998 -14.169 -11.347 0.079 +ATOM 26 CB ALA B 3 20.189 -13.711 -10.760 0.082 +ATOM 27 CA ALA B 4 19.131 -17.876 -11.979 0.047 +ATOM 28 CB ALA B 4 18.788 -18.120 -12.625 0.079 +ATOM 29 CA ALA B 5 22.695 -18.642 -12.915 0.117 +ATOM 30 CB ALA B 5 23.422 -19.065 -12.708 0.232 +ATOM 31 CA ALA B 6 22.684 -22.461 -13.058 0.013 +ATOM 32 CB ALA B 6 22.040 -22.919 -13.056 0.049 +ATOM 33 CA ALA B 7 25.894 -23.062 -15.113 0.020 +ATOM 34 CB ALA B 7 26.160 -22.658 -15.509 0.016 +ATOM 35 CA ALA B 8 28.334 -22.830 -12.171 0.020 +ATOM 36 CB ALA B 8 28.216 -22.679 -11.455 0.038 +ATOM 37 CA ALA B 9 31.423 -25.102 -12.349 0.030 +ATOM 38 CB ALA B 9 31.252 -25.740 -12.164 0.025 +ATOM 39 CA ALA B 10 35.041 -25.468 -13.285 0.000 +ATOM 40 CB ALA B 10 35.477 -25.979 -13.627 0.089 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8715.39 ENERGY -3.38083E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.163 0.408 0.482 0.032 +ATOM 3 CA ALA A 2 3.875 -3.843 0.000 0.006 +ATOM 4 CB ALA A 2 3.357 -4.293 0.161 0.084 +ATOM 5 CA ALA A 3 3.588 -3.921 -3.735 0.004 +ATOM 6 CB ALA A 3 3.237 -3.415 -4.140 0.015 +ATOM 7 CA ALA A 4 7.187 -2.885 -4.131 0.012 +ATOM 8 CB ALA A 4 7.666 -2.515 -3.680 0.021 +ATOM 9 CA ALA A 5 8.234 -5.995 -2.167 0.008 +ATOM 10 CB ALA A 5 7.719 -6.186 -1.676 0.059 +ATOM 11 CA ALA A 6 6.529 -8.024 -4.902 0.003 +ATOM 12 CB ALA A 6 5.780 -8.031 -5.041 0.013 +ATOM 13 CA ALA A 7 8.022 -5.773 -7.588 0.005 +ATOM 14 CB ALA A 7 7.937 -5.050 -7.633 0.025 +ATOM 15 CA ALA A 8 11.382 -6.355 -5.961 0.013 +ATOM 16 CB ALA A 8 11.909 -5.940 -5.702 0.011 +ATOM 17 CA ALA A 9 10.644 -10.028 -5.562 0.004 +ATOM 18 CB ALA A 9 9.958 -10.329 -5.443 0.006 +ATOM 19 CA ALA A 10 11.271 -10.556 -9.280 0.014 +ATOM 20 CB ALA A 10 10.784 -10.486 -9.795 0.045 +TER +ATOM 21 CA ALA B 1 16.627 -7.309 -11.188 0.034 +ATOM 22 CB ALA B 1 17.275 -7.070 -11.334 0.087 +ATOM 23 CA ALA B 2 16.750 -11.117 -11.100 0.013 +ATOM 24 CB ALA B 2 16.043 -11.282 -11.264 0.114 +ATOM 25 CA ALA B 3 19.439 -12.520 -13.445 0.085 +ATOM 26 CB ALA B 3 20.103 -12.479 -13.353 0.043 +ATOM 27 CA ALA B 4 20.056 -16.263 -14.165 0.001 +ATOM 28 CB ALA B 4 19.466 -16.560 -14.487 0.026 +ATOM 29 CA ALA B 5 23.396 -17.104 -15.944 0.172 +ATOM 30 CB ALA B 5 24.100 -17.448 -15.923 0.170 +ATOM 31 CA ALA B 6 22.766 -20.842 -16.145 0.098 +ATOM 32 CB ALA B 6 22.139 -21.246 -16.215 0.064 +ATOM 33 CA ALA B 7 25.905 -21.780 -18.036 0.024 +ATOM 34 CB ALA B 7 25.987 -21.794 -18.765 0.049 +ATOM 35 CA ALA B 8 27.951 -21.264 -14.871 0.050 +ATOM 36 CB ALA B 8 27.600 -21.340 -14.242 0.004 +ATOM 37 CA ALA B 9 30.184 -24.199 -15.557 0.052 +ATOM 38 CB ALA B 9 30.220 -24.730 -16.085 0.117 +ATOM 39 CA ALA B 10 33.582 -22.764 -16.698 0.000 +ATOM 40 CB ALA B 10 34.212 -22.472 -16.709 0.063 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8722.66 ENERGY -2.47784E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.001 +ATOM 2 CB ALA A 1 4.229 0.086 0.601 0.024 +ATOM 3 CA ALA A 2 3.940 -3.846 0.000 0.020 +ATOM 4 CB ALA A 2 3.518 -4.298 0.304 0.002 +ATOM 5 CA ALA A 3 3.313 -3.951 -3.752 0.020 +ATOM 6 CB ALA A 3 2.975 -3.442 -4.205 0.016 +ATOM 7 CA ALA A 4 6.943 -3.077 -4.482 0.013 +ATOM 8 CB ALA A 4 7.351 -2.554 -4.240 0.012 +ATOM 9 CA ALA A 5 8.057 -5.832 -2.129 0.004 +ATOM 10 CB ALA A 5 7.987 -6.015 -1.420 0.004 +ATOM 11 CA ALA A 6 6.160 -8.169 -4.358 0.009 +ATOM 12 CB ALA A 6 5.422 -8.160 -4.458 0.046 +ATOM 13 CA ALA A 7 7.867 -6.582 -7.396 0.001 +ATOM 14 CB ALA A 7 7.789 -5.868 -7.604 0.035 +ATOM 15 CA ALA A 8 11.142 -6.780 -5.468 0.006 +ATOM 16 CB ALA A 8 11.230 -6.548 -4.759 0.041 +ATOM 17 CA ALA A 9 10.547 -10.500 -4.985 0.001 +ATOM 18 CB ALA A 9 9.939 -10.825 -4.774 0.016 +ATOM 19 CA ALA A 10 10.968 -11.223 -8.699 0.006 +ATOM 20 CB ALA A 10 10.356 -11.322 -9.104 0.013 +TER +ATOM 21 CA ALA B 1 15.989 -7.704 -10.815 0.017 +ATOM 22 CB ALA B 1 16.725 -7.448 -10.985 0.009 +ATOM 23 CA ALA B 2 16.979 -11.320 -10.317 0.045 +ATOM 24 CB ALA B 2 16.433 -11.867 -10.384 0.026 +ATOM 25 CA ALA B 3 19.333 -12.908 -12.933 0.003 +ATOM 26 CB ALA B 3 20.030 -12.528 -13.038 0.087 +ATOM 27 CA ALA B 4 20.360 -16.589 -13.209 0.040 +ATOM 28 CB ALA B 4 19.937 -17.178 -13.388 0.066 +ATOM 29 CA ALA B 5 22.956 -18.942 -14.672 0.024 +ATOM 30 CB ALA B 5 23.515 -18.489 -14.969 0.043 +ATOM 31 CA ALA B 6 22.638 -22.727 -14.655 0.023 +ATOM 32 CB ALA B 6 22.293 -23.312 -14.915 0.096 +ATOM 33 CA ALA B 7 25.777 -23.003 -16.685 0.063 +ATOM 34 CB ALA B 7 25.985 -22.434 -17.105 0.037 +ATOM 35 CA ALA B 8 27.856 -22.798 -13.493 0.054 +ATOM 36 CB ALA B 8 27.747 -22.433 -12.821 0.107 +ATOM 37 CA ALA B 9 30.106 -25.302 -15.262 0.009 +ATOM 38 CB ALA B 9 29.628 -25.755 -14.963 0.108 +ATOM 39 CA ALA B 10 33.367 -23.573 -14.326 0.000 +ATOM 40 CB ALA B 10 32.942 -22.851 -14.135 0.110 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8731.87 ENERGY -1.75707E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.235 0.483 0.395 0.006 +ATOM 3 CA ALA A 2 3.929 -3.801 0.000 0.005 +ATOM 4 CB ALA A 2 3.453 -4.232 0.332 0.004 +ATOM 5 CA ALA A 3 3.412 -3.846 -3.800 0.005 +ATOM 6 CB ALA A 3 2.853 -3.451 -4.155 0.039 +ATOM 7 CA ALA A 4 7.008 -2.740 -4.180 0.005 +ATOM 8 CB ALA A 4 7.236 -2.108 -4.286 0.003 +ATOM 9 CA ALA A 5 8.038 -5.165 -1.473 0.002 +ATOM 10 CB ALA A 5 7.868 -4.839 -0.815 0.036 +ATOM 11 CA ALA A 6 5.939 -7.868 -3.076 0.007 +ATOM 12 CB ALA A 6 5.205 -7.892 -3.021 0.011 +ATOM 13 CA ALA A 7 7.493 -7.019 -6.413 0.011 +ATOM 14 CB ALA A 7 7.376 -6.375 -6.788 0.024 +ATOM 15 CA ALA A 8 10.928 -7.048 -4.864 0.012 +ATOM 16 CB ALA A 8 10.928 -6.615 -4.225 0.012 +ATOM 17 CA ALA A 9 10.364 -10.584 -3.551 0.000 +ATOM 18 CB ALA A 9 9.759 -10.840 -3.240 0.012 +ATOM 19 CA ALA A 10 10.671 -12.095 -7.009 0.013 +ATOM 20 CB ALA A 10 10.163 -12.150 -7.541 0.016 +TER +ATOM 21 CA ALA B 1 15.563 -8.684 -10.233 0.033 +ATOM 22 CB ALA B 1 16.236 -8.355 -10.143 0.005 +ATOM 23 CA ALA B 2 17.094 -12.185 -10.041 0.020 +ATOM 24 CB ALA B 2 16.646 -12.715 -9.891 0.047 +ATOM 25 CA ALA B 3 19.970 -14.276 -11.456 0.032 +ATOM 26 CB ALA B 3 20.684 -13.979 -11.526 0.007 +ATOM 27 CA ALA B 4 19.962 -17.776 -10.010 0.006 +ATOM 28 CB ALA B 4 19.335 -18.140 -10.068 0.027 +ATOM 29 CA ALA B 5 22.279 -20.286 -11.711 0.019 +ATOM 30 CB ALA B 5 22.925 -20.367 -11.335 0.100 +ATOM 31 CA ALA B 6 22.050 -24.053 -11.280 0.018 +ATOM 32 CB ALA B 6 21.522 -24.212 -11.727 0.016 +ATOM 33 CA ALA B 7 25.176 -24.259 -13.536 0.010 +ATOM 34 CB ALA B 7 25.652 -23.690 -13.603 0.050 +ATOM 35 CA ALA B 8 27.685 -23.566 -10.734 0.028 +ATOM 36 CB ALA B 8 27.127 -23.736 -10.212 0.048 +ATOM 37 CA ALA B 9 30.345 -26.216 -11.020 0.025 +ATOM 38 CB ALA B 9 29.773 -26.240 -11.381 0.159 +ATOM 39 CA ALA B 10 34.080 -26.174 -10.508 0.000 +ATOM 40 CB ALA B 10 34.038 -25.433 -10.946 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8741.87 ENERGY -2.68934E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.211 0.153 0.610 0.001 +ATOM 3 CA ALA A 2 3.802 -3.768 0.000 0.007 +ATOM 4 CB ALA A 2 3.300 -4.237 0.424 0.008 +ATOM 5 CA ALA A 3 3.370 -3.920 -3.748 0.008 +ATOM 6 CB ALA A 3 3.174 -3.443 -4.283 0.010 +ATOM 7 CA ALA A 4 6.958 -2.808 -4.182 0.002 +ATOM 8 CB ALA A 4 7.127 -2.178 -3.876 0.023 +ATOM 9 CA ALA A 5 8.036 -5.277 -1.474 0.002 +ATOM 10 CB ALA A 5 7.776 -5.302 -0.813 0.009 +ATOM 11 CA ALA A 6 6.207 -8.046 -3.321 0.003 +ATOM 12 CB ALA A 6 5.513 -8.006 -3.104 0.046 +ATOM 13 CA ALA A 7 7.474 -6.649 -6.581 0.010 +ATOM 14 CB ALA A 7 7.390 -5.974 -6.835 0.029 +ATOM 15 CA ALA A 8 11.008 -6.784 -5.195 0.007 +ATOM 16 CB ALA A 8 11.548 -6.281 -5.043 0.017 +ATOM 17 CA ALA A 9 10.309 -10.153 -3.595 0.001 +ATOM 18 CB ALA A 9 9.596 -10.407 -3.482 0.025 +ATOM 19 CA ALA A 10 10.614 -11.928 -6.942 0.024 +ATOM 20 CB ALA A 10 9.942 -12.253 -6.948 0.046 +TER +ATOM 21 CA ALA B 1 17.039 -8.372 -10.576 0.031 +ATOM 22 CB ALA B 1 17.461 -7.759 -10.516 0.036 +ATOM 23 CA ALA B 2 17.088 -12.046 -9.838 0.013 +ATOM 24 CB ALA B 2 16.558 -12.451 -10.051 0.041 +ATOM 25 CA ALA B 3 19.779 -13.887 -11.791 0.036 +ATOM 26 CB ALA B 3 20.478 -13.851 -11.558 0.011 +ATOM 27 CA ALA B 4 19.683 -17.646 -11.189 0.027 +ATOM 28 CB ALA B 4 19.014 -17.770 -10.998 0.078 +ATOM 29 CA ALA B 5 22.433 -19.864 -12.525 0.015 +ATOM 30 CB ALA B 5 23.128 -19.809 -12.682 0.061 +ATOM 31 CA ALA B 6 22.488 -23.540 -11.631 0.008 +ATOM 32 CB ALA B 6 22.195 -24.203 -11.496 0.095 +ATOM 33 CA ALA B 7 25.317 -24.114 -14.199 0.006 +ATOM 34 CB ALA B 7 25.698 -23.849 -14.789 0.169 +ATOM 35 CA ALA B 8 27.846 -22.998 -11.541 0.020 +ATOM 36 CB ALA B 8 28.321 -23.237 -11.157 0.018 +ATOM 37 CA ALA B 9 30.143 -25.723 -12.863 0.017 +ATOM 38 CB ALA B 9 29.963 -26.229 -13.462 0.210 +ATOM 39 CA ALA B 10 33.234 -25.022 -10.749 0.000 +ATOM 40 CB ALA B 10 33.254 -25.656 -10.451 0.006 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8748.44 ENERGY -2.51393E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.412 0.206 0.361 0.015 +ATOM 3 CA ALA A 2 4.041 -3.769 0.000 0.008 +ATOM 4 CB ALA A 2 3.484 -4.256 0.237 0.001 +ATOM 5 CA ALA A 3 3.528 -3.992 -3.777 0.017 +ATOM 6 CB ALA A 3 2.913 -3.727 -4.089 0.014 +ATOM 7 CA ALA A 4 7.032 -2.641 -4.317 0.002 +ATOM 8 CB ALA A 4 7.302 -1.975 -4.117 0.001 +ATOM 9 CA ALA A 5 8.323 -5.331 -1.967 0.036 +ATOM 10 CB ALA A 5 8.164 -5.398 -1.230 0.015 +ATOM 11 CA ALA A 6 6.279 -7.882 -3.813 0.005 +ATOM 12 CB ALA A 6 5.554 -7.801 -3.862 0.021 +ATOM 13 CA ALA A 7 7.913 -6.702 -7.027 0.002 +ATOM 14 CB ALA A 7 7.829 -6.067 -7.389 0.001 +ATOM 15 CA ALA A 8 11.246 -6.420 -5.237 0.001 +ATOM 16 CB ALA A 8 11.466 -5.996 -4.656 0.004 +ATOM 17 CA ALA A 9 10.804 -9.957 -3.864 0.006 +ATOM 18 CB ALA A 9 10.326 -9.724 -3.364 0.014 +ATOM 19 CA ALA A 10 10.002 -11.376 -7.319 0.016 +ATOM 20 CB ALA A 10 9.633 -11.835 -7.816 0.014 +TER +ATOM 21 CA ALA B 1 17.477 -7.244 -10.525 0.014 +ATOM 22 CB ALA B 1 18.164 -7.595 -10.646 0.034 +ATOM 23 CA ALA B 2 17.154 -11.053 -10.979 0.058 +ATOM 24 CB ALA B 2 16.660 -11.642 -11.158 0.064 +ATOM 25 CA ALA B 3 19.562 -13.863 -11.890 0.018 +ATOM 26 CB ALA B 3 20.092 -13.451 -11.661 0.039 +ATOM 27 CA ALA B 4 19.842 -17.674 -11.757 0.044 +ATOM 28 CB ALA B 4 19.197 -18.125 -11.489 0.007 +ATOM 29 CA ALA B 5 22.910 -19.318 -13.441 0.014 +ATOM 30 CB ALA B 5 23.536 -19.112 -13.662 0.068 +ATOM 31 CA ALA B 6 22.896 -22.961 -12.428 0.023 +ATOM 32 CB ALA B 6 22.269 -23.196 -12.050 0.065 +ATOM 33 CA ALA B 7 25.166 -24.027 -15.236 0.032 +ATOM 34 CB ALA B 7 25.280 -23.455 -15.723 0.143 +ATOM 35 CA ALA B 8 28.307 -23.051 -13.351 0.001 +ATOM 36 CB ALA B 8 27.948 -22.457 -12.966 0.051 +ATOM 37 CA ALA B 9 30.919 -25.829 -13.329 0.046 +ATOM 38 CB ALA B 9 30.706 -26.292 -13.798 0.215 +ATOM 39 CA ALA B 10 34.209 -25.625 -11.623 0.000 +ATOM 40 CB ALA B 10 34.023 -24.989 -11.812 0.374 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8758.36 ENERGY -2.42711E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.358 0.308 0.466 0.012 +ATOM 3 CA ALA A 2 3.861 -3.774 0.000 0.003 +ATOM 4 CB ALA A 2 3.306 -4.263 0.135 0.032 +ATOM 5 CA ALA A 3 3.168 -3.711 -3.766 0.004 +ATOM 6 CB ALA A 3 2.714 -3.198 -4.152 0.012 +ATOM 7 CA ALA A 4 6.616 -2.188 -4.293 0.020 +ATOM 8 CB ALA A 4 6.801 -1.494 -4.109 0.002 +ATOM 9 CA ALA A 5 8.043 -4.582 -1.752 0.011 +ATOM 10 CB ALA A 5 7.742 -4.642 -1.059 0.013 +ATOM 11 CA ALA A 6 6.406 -7.406 -3.667 0.008 +ATOM 12 CB ALA A 6 5.669 -7.483 -3.736 0.046 +ATOM 13 CA ALA A 7 7.630 -5.871 -6.911 0.006 +ATOM 14 CB ALA A 7 7.352 -5.171 -7.081 0.005 +ATOM 15 CA ALA A 8 11.087 -5.702 -5.316 0.008 +ATOM 16 CB ALA A 8 11.186 -5.337 -4.677 0.031 +ATOM 17 CA ALA A 9 10.776 -9.375 -4.546 0.007 +ATOM 18 CB ALA A 9 10.181 -9.754 -4.331 0.011 +ATOM 19 CA ALA A 10 9.720 -10.193 -8.105 0.014 +ATOM 20 CB ALA A 10 9.097 -10.430 -8.338 0.045 +TER +ATOM 21 CA ALA B 1 16.007 -7.009 -11.504 0.015 +ATOM 22 CB ALA B 1 16.652 -6.734 -11.208 0.115 +ATOM 23 CA ALA B 2 17.197 -10.512 -10.796 0.019 +ATOM 24 CB ALA B 2 16.845 -10.932 -11.283 0.110 +ATOM 25 CA ALA B 3 19.676 -12.502 -12.826 0.064 +ATOM 26 CB ALA B 3 20.286 -12.535 -12.402 0.012 +ATOM 27 CA ALA B 4 20.064 -16.216 -12.774 0.041 +ATOM 28 CB ALA B 4 19.395 -16.561 -12.581 0.011 +ATOM 29 CA ALA B 5 22.824 -18.472 -14.141 0.004 +ATOM 30 CB ALA B 5 23.527 -18.331 -14.381 0.158 +ATOM 31 CA ALA B 6 22.816 -22.223 -13.565 0.040 +ATOM 32 CB ALA B 6 22.446 -22.670 -13.160 0.050 +ATOM 33 CA ALA B 7 24.888 -22.955 -16.714 0.008 +ATOM 34 CB ALA B 7 24.765 -22.497 -17.270 0.070 +ATOM 35 CA ALA B 8 28.295 -22.228 -15.019 0.039 +ATOM 36 CB ALA B 8 27.908 -21.827 -14.538 0.010 +ATOM 37 CA ALA B 9 30.447 -25.092 -13.965 0.224 +ATOM 38 CB ALA B 9 30.667 -25.738 -13.877 0.127 +ATOM 39 CA ALA B 10 34.064 -24.145 -14.471 0.000 +ATOM 40 CB ALA B 10 34.478 -23.732 -13.929 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8768.21 ENERGY -2.43388E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.193 0.304 0.618 0.054 +ATOM 3 CA ALA A 2 4.006 -3.751 0.000 0.011 +ATOM 4 CB ALA A 2 3.528 -4.250 0.223 0.040 +ATOM 5 CA ALA A 3 3.801 -3.740 -3.771 0.004 +ATOM 6 CB ALA A 3 3.326 -3.374 -4.156 0.041 +ATOM 7 CA ALA A 4 7.222 -2.027 -4.095 0.010 +ATOM 8 CB ALA A 4 7.387 -1.340 -3.767 0.087 +ATOM 9 CA ALA A 5 8.734 -4.646 -1.855 0.024 +ATOM 10 CB ALA A 5 8.561 -4.719 -1.128 0.022 +ATOM 11 CA ALA A 6 7.056 -7.387 -3.769 0.053 +ATOM 12 CB ALA A 6 6.423 -7.289 -3.327 0.064 +ATOM 13 CA ALA A 7 8.124 -5.702 -6.974 0.028 +ATOM 14 CB ALA A 7 7.954 -5.020 -7.120 0.058 +ATOM 15 CA ALA A 8 11.646 -5.648 -5.666 0.005 +ATOM 16 CB ALA A 8 11.444 -5.003 -5.320 0.049 +ATOM 17 CA ALA A 9 11.660 -9.377 -4.986 0.033 +ATOM 18 CB ALA A 9 11.059 -9.790 -4.964 0.027 +ATOM 19 CA ALA A 10 11.476 -10.133 -8.731 0.004 +ATOM 20 CB ALA A 10 10.980 -9.848 -9.171 0.020 +TER +ATOM 21 CA ALA B 1 15.937 -8.285 -12.029 0.023 +ATOM 22 CB ALA B 1 16.497 -8.002 -12.400 0.014 +ATOM 23 CA ALA B 2 17.674 -11.580 -11.231 0.023 +ATOM 24 CB ALA B 2 17.830 -12.071 -10.663 0.051 +ATOM 25 CA ALA B 3 20.319 -13.191 -13.355 0.046 +ATOM 26 CB ALA B 3 20.605 -12.689 -13.761 0.006 +ATOM 27 CA ALA B 4 21.786 -16.494 -12.244 0.014 +ATOM 28 CB ALA B 4 21.403 -16.838 -11.837 0.076 +ATOM 29 CA ALA B 5 23.499 -19.068 -14.457 0.014 +ATOM 30 CB ALA B 5 24.254 -19.171 -14.207 0.183 +ATOM 31 CA ALA B 6 23.568 -22.491 -12.881 0.017 +ATOM 32 CB ALA B 6 23.016 -22.925 -12.676 0.023 +ATOM 33 CA ALA B 7 25.889 -23.905 -15.586 0.027 +ATOM 34 CB ALA B 7 25.731 -23.875 -16.315 0.013 +ATOM 35 CA ALA B 8 28.573 -21.602 -14.159 0.019 +ATOM 36 CB ALA B 8 28.824 -21.213 -13.669 0.120 +ATOM 37 CA ALA B 9 30.703 -24.774 -14.111 0.010 +ATOM 38 CB ALA B 9 30.914 -24.889 -14.844 0.039 +ATOM 39 CA ALA B 10 34.426 -25.471 -14.115 0.000 +ATOM 40 CB ALA B 10 34.304 -26.150 -13.663 0.029 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8777.20 ENERGY -2.95071E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.214 0.469 0.358 0.087 +ATOM 3 CA ALA A 2 3.895 -3.841 0.000 0.007 +ATOM 4 CB ALA A 2 3.468 -4.339 0.360 0.036 +ATOM 5 CA ALA A 3 3.391 -3.901 -3.713 0.016 +ATOM 6 CB ALA A 3 3.025 -3.481 -4.118 0.038 +ATOM 7 CA ALA A 4 6.920 -2.524 -4.225 0.007 +ATOM 8 CB ALA A 4 6.560 -1.886 -3.997 0.011 +ATOM 9 CA ALA A 5 8.111 -4.880 -1.500 0.026 +ATOM 10 CB ALA A 5 8.005 -5.210 -0.885 0.005 +ATOM 11 CA ALA A 6 6.822 -7.771 -3.505 0.057 +ATOM 12 CB ALA A 6 6.112 -7.942 -3.613 0.029 +ATOM 13 CA ALA A 7 8.135 -6.132 -6.619 0.011 +ATOM 14 CB ALA A 7 7.880 -5.488 -6.852 0.016 +ATOM 15 CA ALA A 8 11.556 -5.867 -5.106 0.022 +ATOM 16 CB ALA A 8 11.759 -5.414 -4.548 0.008 +ATOM 17 CA ALA A 9 11.052 -9.226 -3.469 0.039 +ATOM 18 CB ALA A 9 10.525 -9.239 -2.994 0.032 +ATOM 19 CA ALA A 10 11.497 -10.986 -6.826 0.010 +ATOM 20 CB ALA A 10 10.946 -10.961 -7.332 0.071 +TER +ATOM 21 CA ALA B 1 15.285 -10.256 -9.849 0.010 +ATOM 22 CB ALA B 1 15.956 -10.051 -9.874 0.019 +ATOM 23 CA ALA B 2 17.013 -13.448 -8.829 0.030 +ATOM 24 CB ALA B 2 16.674 -14.056 -8.337 0.048 +ATOM 25 CA ALA B 3 19.368 -15.535 -10.963 0.023 +ATOM 26 CB ALA B 3 20.019 -15.372 -11.265 0.061 +ATOM 27 CA ALA B 4 20.057 -18.794 -9.175 0.036 +ATOM 28 CB ALA B 4 19.454 -19.171 -8.976 0.057 +ATOM 29 CA ALA B 5 22.955 -20.744 -10.589 0.043 +ATOM 30 CB ALA B 5 23.254 -20.414 -11.226 0.019 +ATOM 31 CA ALA B 6 23.930 -23.443 -8.127 0.078 +ATOM 32 CB ALA B 6 23.501 -23.510 -7.550 0.010 +ATOM 33 CA ALA B 7 25.391 -25.820 -10.732 0.005 +ATOM 34 CB ALA B 7 25.131 -25.668 -11.419 0.056 +ATOM 35 CA ALA B 8 28.904 -25.070 -9.587 0.046 +ATOM 36 CB ALA B 8 28.750 -24.816 -8.894 0.133 +ATOM 37 CA ALA B 9 30.946 -28.192 -9.769 0.056 +ATOM 38 CB ALA B 9 31.127 -28.889 -9.958 0.109 +ATOM 39 CA ALA B 10 34.451 -26.916 -9.177 0.000 +ATOM 40 CB ALA B 10 34.724 -26.688 -9.901 0.137 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8787.20 ENERGY -1.59808E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.169 0.263 0.579 0.044 +ATOM 3 CA ALA A 2 4.006 -3.774 0.000 0.009 +ATOM 4 CB ALA A 2 3.990 -4.395 0.465 0.095 +ATOM 5 CA ALA A 3 3.581 -3.897 -3.730 0.002 +ATOM 6 CB ALA A 3 3.044 -3.462 -4.032 0.031 +ATOM 7 CA ALA A 4 7.073 -2.523 -4.320 0.006 +ATOM 8 CB ALA A 4 7.481 -1.938 -4.255 0.063 +ATOM 9 CA ALA A 5 8.309 -4.437 -1.293 0.017 +ATOM 10 CB ALA A 5 8.158 -4.200 -0.547 0.006 +ATOM 11 CA ALA A 6 7.123 -7.584 -3.031 0.013 +ATOM 12 CB ALA A 6 6.493 -7.784 -3.268 0.038 +ATOM 13 CA ALA A 7 8.956 -6.700 -6.182 0.013 +ATOM 14 CB ALA A 7 8.744 -6.215 -6.709 0.048 +ATOM 15 CA ALA A 8 11.973 -5.738 -4.171 0.001 +ATOM 16 CB ALA A 8 11.775 -5.164 -3.750 0.028 +ATOM 17 CA ALA A 9 11.729 -8.996 -2.282 0.031 +ATOM 18 CB ALA A 9 11.160 -8.708 -1.913 0.032 +ATOM 19 CA ALA A 10 12.113 -10.959 -5.506 0.006 +ATOM 20 CB ALA A 10 11.738 -10.719 -6.066 0.069 +TER +ATOM 21 CA ALA B 1 15.615 -10.549 -8.041 0.013 +ATOM 22 CB ALA B 1 16.285 -10.473 -8.302 0.016 +ATOM 23 CA ALA B 2 16.165 -13.987 -6.365 0.037 +ATOM 24 CB ALA B 2 15.315 -13.869 -6.413 0.012 +ATOM 25 CA ALA B 3 18.449 -16.726 -7.538 0.033 +ATOM 26 CB ALA B 3 19.036 -16.788 -7.977 0.013 +ATOM 27 CA ALA B 4 20.675 -19.419 -5.987 0.035 +ATOM 28 CB ALA B 4 20.149 -19.758 -5.636 0.012 +ATOM 29 CA ALA B 5 22.767 -22.408 -7.088 0.073 +ATOM 30 CB ALA B 5 22.908 -21.938 -7.656 0.057 +ATOM 31 CA ALA B 6 24.599 -23.503 -3.873 0.004 +ATOM 32 CB ALA B 6 24.020 -23.488 -3.441 0.008 +ATOM 33 CA ALA B 7 25.815 -26.640 -5.713 0.033 +ATOM 34 CB ALA B 7 25.546 -26.883 -6.345 0.106 +ATOM 35 CA ALA B 8 29.340 -27.445 -4.397 0.022 +ATOM 36 CB ALA B 8 29.307 -27.176 -3.681 0.103 +ATOM 37 CA ALA B 9 32.272 -29.581 -5.485 0.061 +ATOM 38 CB ALA B 9 32.299 -30.252 -5.729 0.048 +ATOM 39 CA ALA B 10 35.880 -28.321 -5.435 0.000 +ATOM 40 CB ALA B 10 36.448 -28.097 -5.118 0.129 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8797.20 ENERGY -2.13645E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.164 0.152 0.602 0.017 +ATOM 3 CA ALA A 2 4.361 -3.804 0.000 0.007 +ATOM 4 CB ALA A 2 4.046 -4.401 0.361 0.015 +ATOM 5 CA ALA A 3 4.531 -3.774 -3.761 0.017 +ATOM 6 CB ALA A 3 4.068 -3.535 -4.300 0.098 +ATOM 7 CA ALA A 4 7.798 -1.925 -3.793 0.007 +ATOM 8 CB ALA A 4 8.185 -1.336 -3.575 0.040 +ATOM 9 CA ALA A 5 8.891 -4.019 -0.871 0.007 +ATOM 10 CB ALA A 5 8.734 -3.970 -0.195 0.013 +ATOM 11 CA ALA A 6 8.137 -7.189 -2.761 0.018 +ATOM 12 CB ALA A 6 7.644 -7.650 -2.597 0.069 +ATOM 13 CA ALA A 7 9.598 -5.820 -5.943 0.001 +ATOM 14 CB ALA A 7 9.348 -5.249 -6.323 0.050 +ATOM 15 CA ALA A 8 12.945 -5.272 -4.169 0.044 +ATOM 16 CB ALA A 8 13.167 -4.713 -3.761 0.047 +ATOM 17 CA ALA A 9 12.333 -8.643 -2.517 0.008 +ATOM 18 CB ALA A 9 11.715 -8.779 -2.199 0.016 +ATOM 19 CA ALA A 10 12.457 -10.482 -5.803 0.050 +ATOM 20 CB ALA A 10 11.713 -10.405 -5.727 0.024 +TER +ATOM 21 CA ALA B 1 15.696 -11.260 -7.601 0.002 +ATOM 22 CB ALA B 1 15.853 -11.503 -8.258 0.029 +ATOM 23 CA ALA B 2 17.816 -13.490 -5.324 0.009 +ATOM 24 CB ALA B 2 17.635 -13.798 -4.724 0.070 +ATOM 25 CA ALA B 3 19.026 -16.365 -7.324 0.026 +ATOM 26 CB ALA B 3 19.467 -16.675 -7.832 0.067 +ATOM 27 CA ALA B 4 20.727 -18.634 -4.843 0.006 +ATOM 28 CB ALA B 4 20.225 -18.811 -4.318 0.020 +ATOM 29 CA ALA B 5 22.581 -21.919 -5.571 0.032 +ATOM 30 CB ALA B 5 22.710 -21.514 -6.232 0.025 +ATOM 31 CA ALA B 6 24.956 -24.206 -3.676 0.022 +ATOM 32 CB ALA B 6 24.510 -24.373 -3.088 0.035 +ATOM 33 CA ALA B 7 27.718 -26.793 -3.981 0.045 +ATOM 34 CB ALA B 7 27.844 -27.222 -4.635 0.062 +ATOM 35 CA ALA B 8 31.419 -27.154 -3.155 0.022 +ATOM 36 CB ALA B 8 31.445 -27.496 -2.497 0.016 +ATOM 37 CA ALA B 9 33.579 -28.933 -5.764 0.036 +ATOM 38 CB ALA B 9 33.951 -28.676 -6.397 0.066 +ATOM 39 CA ALA B 10 36.038 -31.338 -3.950 0.000 +ATOM 40 CB ALA B 10 35.929 -31.466 -3.154 0.045 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8807.20 ENERGY -2.54245E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.485 -0.002 0.318 0.028 +ATOM 3 CA ALA A 2 4.817 -3.636 0.000 0.004 +ATOM 4 CB ALA A 2 4.437 -4.185 0.274 0.013 +ATOM 5 CA ALA A 3 5.450 -3.740 -3.722 0.005 +ATOM 6 CB ALA A 3 5.088 -3.329 -4.253 0.107 +ATOM 7 CA ALA A 4 8.609 -1.809 -3.195 0.039 +ATOM 8 CB ALA A 4 8.354 -1.194 -2.841 0.003 +ATOM 9 CA ALA A 5 9.696 -4.402 -0.642 0.006 +ATOM 10 CB ALA A 5 9.709 -4.403 0.108 0.066 +ATOM 11 CA ALA A 6 8.697 -7.151 -3.156 0.001 +ATOM 12 CB ALA A 6 8.098 -7.586 -3.345 0.017 +ATOM 13 CA ALA A 7 10.165 -5.032 -5.926 0.001 +ATOM 14 CB ALA A 7 9.844 -4.650 -6.448 0.016 +ATOM 15 CA ALA A 8 13.489 -5.057 -4.116 0.002 +ATOM 16 CB ALA A 8 13.498 -4.712 -3.405 0.016 +ATOM 17 CA ALA A 9 13.080 -8.700 -3.175 0.027 +ATOM 18 CB ALA A 9 12.620 -8.925 -2.627 0.022 +ATOM 19 CA ALA A 10 12.521 -9.488 -6.803 0.061 +ATOM 20 CB ALA A 10 11.933 -9.267 -7.257 0.004 +TER +ATOM 21 CA ALA B 1 16.063 -11.488 -8.683 0.008 +ATOM 22 CB ALA B 1 16.008 -11.303 -9.393 0.004 +ATOM 23 CA ALA B 2 18.870 -13.278 -6.706 0.021 +ATOM 24 CB ALA B 2 19.163 -12.860 -6.176 0.056 +ATOM 25 CA ALA B 3 19.785 -16.904 -6.710 0.018 +ATOM 26 CB ALA B 3 19.491 -17.157 -7.325 0.088 +ATOM 27 CA ALA B 4 22.526 -19.083 -5.310 0.005 +ATOM 28 CB ALA B 4 22.881 -19.410 -4.714 0.110 +ATOM 29 CA ALA B 5 24.472 -22.247 -6.352 0.009 +ATOM 30 CB ALA B 5 25.015 -22.281 -6.889 0.022 +ATOM 31 CA ALA B 6 26.899 -23.987 -3.987 0.035 +ATOM 32 CB ALA B 6 26.612 -24.119 -3.314 0.170 +ATOM 33 CA ALA B 7 28.250 -26.087 -6.836 0.022 +ATOM 34 CB ALA B 7 28.358 -25.814 -7.485 0.027 +ATOM 35 CA ALA B 8 31.528 -27.508 -5.472 0.040 +ATOM 36 CB ALA B 8 31.127 -27.649 -4.900 0.184 +ATOM 37 CA ALA B 9 34.241 -29.540 -7.083 0.015 +ATOM 38 CB ALA B 9 34.961 -29.176 -6.910 0.202 +ATOM 39 CA ALA B 10 36.148 -32.206 -5.144 0.000 +ATOM 40 CB ALA B 10 36.758 -32.560 -4.746 0.114 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8817.20 ENERGY -2.78162E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.365 0.258 0.414 0.078 +ATOM 3 CA ALA A 2 3.822 -3.750 0.000 0.005 +ATOM 4 CB ALA A 2 3.239 -4.224 0.248 0.005 +ATOM 5 CA ALA A 3 4.264 -3.659 -3.789 0.021 +ATOM 6 CB ALA A 3 3.932 -3.186 -4.253 0.016 +ATOM 7 CA ALA A 4 7.742 -2.218 -3.443 0.013 +ATOM 8 CB ALA A 4 7.766 -1.560 -3.177 0.063 +ATOM 9 CA ALA A 5 8.538 -4.897 -0.909 0.003 +ATOM 10 CB ALA A 5 8.187 -4.834 -0.252 0.006 +ATOM 11 CA ALA A 6 7.792 -7.463 -3.580 0.036 +ATOM 12 CB ALA A 6 7.152 -7.640 -3.939 0.047 +ATOM 13 CA ALA A 7 9.334 -5.262 -6.221 0.008 +ATOM 14 CB ALA A 7 8.944 -4.736 -6.639 0.018 +ATOM 15 CA ALA A 8 12.527 -5.411 -4.219 0.018 +ATOM 16 CB ALA A 8 12.938 -5.209 -3.642 0.002 +ATOM 17 CA ALA A 9 12.465 -9.210 -3.977 0.003 +ATOM 18 CB ALA A 9 11.885 -9.668 -3.696 0.038 +ATOM 19 CA ALA A 10 12.573 -9.466 -7.752 0.017 +ATOM 20 CB ALA A 10 11.996 -9.059 -7.937 0.056 +TER +ATOM 21 CA ALA B 1 15.422 -13.066 -9.028 0.022 +ATOM 22 CB ALA B 1 15.491 -13.373 -9.661 0.024 +ATOM 23 CA ALA B 2 18.316 -14.707 -7.054 0.022 +ATOM 24 CB ALA B 2 18.385 -14.667 -6.334 0.033 +ATOM 25 CA ALA B 3 20.100 -17.993 -7.549 0.029 +ATOM 26 CB ALA B 3 20.127 -18.013 -8.242 0.013 +ATOM 27 CA ALA B 4 22.615 -18.300 -4.706 0.006 +ATOM 28 CB ALA B 4 22.633 -18.526 -3.963 0.024 +ATOM 29 CA ALA B 5 24.056 -21.610 -5.827 0.046 +ATOM 30 CB ALA B 5 24.104 -21.641 -6.549 0.029 +ATOM 31 CA ALA B 6 27.034 -23.833 -5.418 0.006 +ATOM 32 CB ALA B 6 27.078 -24.242 -4.802 0.014 +ATOM 33 CA ALA B 7 28.409 -26.770 -7.321 0.004 +ATOM 34 CB ALA B 7 28.640 -26.814 -7.998 0.382 +ATOM 35 CA ALA B 8 31.265 -28.533 -5.724 0.006 +ATOM 36 CB ALA B 8 31.314 -28.163 -5.083 0.040 +ATOM 37 CA ALA B 9 32.261 -32.052 -6.432 0.016 +ATOM 38 CB ALA B 9 31.625 -32.405 -6.524 0.201 +ATOM 39 CA ALA B 10 35.986 -31.223 -6.224 0.000 +ATOM 40 CB ALA B 10 36.642 -31.405 -5.909 0.118 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8827.20 ENERGY -2.77358E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.006 +ATOM 2 CB ALA A 1 4.133 0.642 0.251 0.070 +ATOM 3 CA ALA A 2 4.123 -3.785 0.000 0.018 +ATOM 4 CB ALA A 2 3.872 -4.419 0.334 0.027 +ATOM 5 CA ALA A 3 3.875 -3.871 -3.736 0.004 +ATOM 6 CB ALA A 3 3.297 -3.862 -4.207 0.040 +ATOM 7 CA ALA A 4 7.430 -2.538 -4.052 0.007 +ATOM 8 CB ALA A 4 7.696 -1.927 -3.758 0.011 +ATOM 9 CA ALA A 5 8.469 -4.944 -1.305 0.014 +ATOM 10 CB ALA A 5 8.195 -5.174 -0.638 0.030 +ATOM 11 CA ALA A 6 7.113 -7.781 -3.405 0.001 +ATOM 12 CB ALA A 6 6.453 -7.444 -3.440 0.023 +ATOM 13 CA ALA A 7 8.960 -6.276 -6.365 0.022 +ATOM 14 CB ALA A 7 8.992 -5.697 -6.816 0.055 +ATOM 15 CA ALA A 8 12.022 -6.184 -4.128 0.020 +ATOM 16 CB ALA A 8 12.056 -5.492 -3.797 0.038 +ATOM 17 CA ALA A 9 11.894 -9.879 -3.271 0.008 +ATOM 18 CB ALA A 9 11.234 -10.088 -3.030 0.046 +ATOM 19 CA ALA A 10 13.273 -10.768 -6.685 0.033 +ATOM 20 CB ALA A 10 13.105 -10.312 -7.327 0.001 +TER +ATOM 21 CA ALA B 1 15.965 -14.939 -7.433 0.024 +ATOM 22 CB ALA B 1 15.856 -14.919 -8.149 0.019 +ATOM 23 CA ALA B 2 18.657 -15.075 -4.774 0.027 +ATOM 24 CB ALA B 2 18.244 -14.795 -4.111 0.083 +ATOM 25 CA ALA B 3 20.713 -18.159 -4.525 0.021 +ATOM 26 CB ALA B 3 20.653 -18.301 -5.280 0.033 +ATOM 27 CA ALA B 4 23.458 -19.578 -2.298 0.022 +ATOM 28 CB ALA B 4 23.681 -19.586 -1.615 0.089 +ATOM 29 CA ALA B 5 24.518 -23.028 -3.493 0.027 +ATOM 30 CB ALA B 5 24.346 -23.601 -4.014 0.011 +ATOM 31 CA ALA B 6 27.868 -24.079 -2.057 0.010 +ATOM 32 CB ALA B 6 28.537 -23.937 -1.726 0.011 +ATOM 33 CA ALA B 7 28.546 -27.781 -1.258 0.002 +ATOM 34 CB ALA B 7 28.188 -28.504 -1.253 0.125 +ATOM 35 CA ALA B 8 32.063 -29.176 -0.883 0.002 +ATOM 36 CB ALA B 8 32.359 -28.840 -0.292 0.013 +ATOM 37 CA ALA B 9 31.512 -32.917 -0.602 0.123 +ATOM 38 CB ALA B 9 30.925 -33.422 -0.600 0.226 +ATOM 39 CA ALA B 10 35.138 -33.516 -1.580 0.000 +ATOM 40 CB ALA B 10 35.917 -33.618 -1.796 0.072 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8837.20 ENERGY -2.47717E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.142 0.214 0.588 0.025 +ATOM 3 CA ALA A 2 3.991 -3.836 0.000 0.002 +ATOM 4 CB ALA A 2 3.506 -4.292 0.288 0.056 +ATOM 5 CA ALA A 3 3.586 -3.775 -3.752 0.013 +ATOM 6 CB ALA A 3 3.224 -3.300 -4.100 0.020 +ATOM 7 CA ALA A 4 7.186 -2.611 -4.166 0.011 +ATOM 8 CB ALA A 4 7.423 -1.922 -4.079 0.055 +ATOM 9 CA ALA A 5 8.207 -4.819 -1.309 0.025 +ATOM 10 CB ALA A 5 8.290 -4.416 -0.653 0.080 +ATOM 11 CA ALA A 6 6.407 -7.645 -3.055 0.007 +ATOM 12 CB ALA A 6 5.715 -7.987 -3.033 0.033 +ATOM 13 CA ALA A 7 8.299 -6.816 -6.253 0.003 +ATOM 14 CB ALA A 7 8.415 -6.093 -6.465 0.016 +ATOM 15 CA ALA A 8 11.472 -6.469 -4.229 0.024 +ATOM 16 CB ALA A 8 11.284 -5.811 -4.009 0.010 +ATOM 17 CA ALA A 9 10.876 -9.840 -2.562 0.049 +ATOM 18 CB ALA A 9 10.184 -9.983 -2.311 0.090 +ATOM 19 CA ALA A 10 12.755 -11.831 -5.228 0.001 +ATOM 20 CB ALA A 10 13.338 -11.839 -5.639 0.024 +TER +ATOM 21 CA ALA B 1 16.379 -14.428 -4.303 0.007 +ATOM 22 CB ALA B 1 16.197 -15.004 -4.731 0.102 +ATOM 23 CA ALA B 2 19.997 -15.109 -3.424 0.013 +ATOM 24 CB ALA B 2 20.279 -14.431 -3.041 0.152 +ATOM 25 CA ALA B 3 20.360 -18.691 -2.342 0.005 +ATOM 26 CB ALA B 3 19.978 -19.096 -2.882 0.004 +ATOM 27 CA ALA B 4 23.844 -19.919 -1.551 0.021 +ATOM 28 CB ALA B 4 24.064 -19.247 -1.561 0.071 +ATOM 29 CA ALA B 5 24.698 -22.966 0.504 0.039 +ATOM 30 CB ALA B 5 24.717 -23.738 0.482 0.020 +ATOM 31 CA ALA B 6 28.273 -23.381 1.540 0.003 +ATOM 32 CB ALA B 6 28.247 -23.582 2.242 0.076 +ATOM 33 CA ALA B 7 29.064 -26.989 2.315 0.026 +ATOM 34 CB ALA B 7 28.447 -27.300 1.927 0.097 +ATOM 35 CA ALA B 8 31.414 -29.816 3.152 0.028 +ATOM 36 CB ALA B 8 31.996 -29.470 3.492 0.095 +ATOM 37 CA ALA B 9 31.191 -33.326 4.611 0.092 +ATOM 38 CB ALA B 9 30.843 -33.371 3.925 0.139 +ATOM 39 CA ALA B 10 34.970 -34.041 4.351 0.000 +ATOM 40 CB ALA B 10 35.384 -34.411 3.922 0.010 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8844.64 ENERGY -3.13688E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.182 0.285 0.575 0.027 +ATOM 3 CA ALA A 2 3.772 -3.753 0.000 0.001 +ATOM 4 CB ALA A 2 3.419 -4.407 0.018 0.013 +ATOM 5 CA ALA A 3 3.542 -3.759 -3.787 0.006 +ATOM 6 CB ALA A 3 2.937 -3.366 -3.976 0.011 +ATOM 7 CA ALA A 4 7.171 -2.628 -3.987 0.005 +ATOM 8 CB ALA A 4 7.123 -1.906 -3.897 0.024 +ATOM 9 CA ALA A 5 8.069 -5.151 -1.314 0.021 +ATOM 10 CB ALA A 5 8.124 -5.135 -0.570 0.011 +ATOM 11 CA ALA A 6 6.070 -7.839 -3.073 0.017 +ATOM 12 CB ALA A 6 5.342 -7.858 -3.157 0.038 +ATOM 13 CA ALA A 7 7.894 -7.031 -6.266 0.005 +ATOM 14 CB ALA A 7 7.915 -6.263 -6.213 0.014 +ATOM 15 CA ALA A 8 11.135 -6.620 -4.281 0.019 +ATOM 16 CB ALA A 8 11.630 -6.631 -3.771 0.008 +ATOM 17 CA ALA A 9 10.418 -9.910 -2.540 0.017 +ATOM 18 CB ALA A 9 9.763 -10.221 -2.446 0.011 +ATOM 19 CA ALA A 10 11.967 -11.824 -5.466 0.012 +ATOM 20 CB ALA A 10 11.767 -11.833 -6.212 0.032 +TER +ATOM 21 CA ALA B 1 16.019 -14.852 -2.711 0.031 +ATOM 22 CB ALA B 1 15.482 -15.355 -2.766 0.027 +ATOM 23 CA ALA B 2 19.590 -15.807 -3.716 0.004 +ATOM 24 CB ALA B 2 19.819 -15.190 -3.913 0.099 +ATOM 25 CA ALA B 3 20.785 -18.733 -1.557 0.026 +ATOM 26 CB ALA B 3 20.224 -19.110 -1.798 0.065 +ATOM 27 CA ALA B 4 24.558 -19.055 -1.143 0.029 +ATOM 28 CB ALA B 4 25.192 -18.787 -0.928 0.118 +ATOM 29 CA ALA B 5 25.319 -22.480 0.383 0.049 +ATOM 30 CB ALA B 5 25.036 -23.081 0.121 0.011 +ATOM 31 CA ALA B 6 28.418 -24.230 1.671 0.046 +ATOM 32 CB ALA B 6 28.675 -24.086 2.431 0.041 +ATOM 33 CA ALA B 7 28.062 -27.800 3.032 0.012 +ATOM 34 CB ALA B 7 27.441 -28.118 2.936 0.114 +ATOM 35 CA ALA B 8 31.116 -29.815 4.160 0.019 +ATOM 36 CB ALA B 8 31.345 -29.139 4.424 0.042 +ATOM 37 CA ALA B 9 31.860 -33.407 5.281 0.024 +ATOM 38 CB ALA B 9 31.318 -33.728 5.091 0.129 +ATOM 39 CA ALA B 10 34.953 -35.596 5.722 0.000 +ATOM 40 CB ALA B 10 35.643 -35.135 5.805 0.114 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8851.41 ENERGY -2.99796E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.237 0.249 0.550 0.008 +ATOM 3 CA ALA A 2 3.979 -3.840 0.000 0.012 +ATOM 4 CB ALA A 2 3.533 -4.166 0.449 0.008 +ATOM 5 CA ALA A 3 3.982 -3.767 -3.831 0.011 +ATOM 6 CB ALA A 3 3.447 -3.413 -4.167 0.005 +ATOM 7 CA ALA A 4 7.591 -2.513 -3.842 0.003 +ATOM 8 CB ALA A 4 7.948 -1.926 -3.560 0.011 +ATOM 9 CA ALA A 5 8.327 -5.210 -1.239 0.023 +ATOM 10 CB ALA A 5 7.967 -5.349 -0.585 0.027 +ATOM 11 CA ALA A 6 6.722 -7.784 -3.478 0.009 +ATOM 12 CB ALA A 6 5.989 -7.866 -3.650 0.046 +ATOM 13 CA ALA A 7 8.739 -6.677 -6.518 0.007 +ATOM 14 CB ALA A 7 8.453 -6.241 -7.026 0.009 +ATOM 15 CA ALA A 8 11.941 -6.981 -4.503 0.006 +ATOM 16 CB ALA A 8 11.824 -6.288 -4.285 0.052 +ATOM 17 CA ALA A 9 10.642 -10.320 -3.311 0.002 +ATOM 18 CB ALA A 9 9.997 -10.239 -2.954 0.009 +ATOM 19 CA ALA A 10 11.448 -11.892 -6.707 0.018 +ATOM 20 CB ALA A 10 11.127 -12.151 -7.331 0.065 +TER +ATOM 21 CA ALA B 1 16.219 -14.649 -3.106 0.049 +ATOM 22 CB ALA B 1 15.562 -14.952 -2.873 0.011 +ATOM 23 CA ALA B 2 19.604 -16.199 -4.006 0.039 +ATOM 24 CB ALA B 2 19.976 -15.854 -4.485 0.014 +ATOM 25 CA ALA B 3 22.223 -18.268 -2.183 0.002 +ATOM 26 CB ALA B 3 21.883 -18.907 -1.989 0.049 +ATOM 27 CA ALA B 4 25.858 -19.379 -2.461 0.031 +ATOM 28 CB ALA B 4 26.566 -19.094 -2.413 0.161 +ATOM 29 CA ALA B 5 26.098 -22.714 -0.765 0.051 +ATOM 30 CB ALA B 5 25.411 -22.969 -0.846 0.085 +ATOM 31 CA ALA B 6 28.638 -25.538 -0.267 0.009 +ATOM 32 CB ALA B 6 29.387 -25.428 -0.124 0.025 +ATOM 33 CA ALA B 7 28.730 -28.730 1.747 0.027 +ATOM 34 CB ALA B 7 28.068 -29.266 1.848 0.028 +ATOM 35 CA ALA B 8 32.104 -30.325 2.567 0.058 +ATOM 36 CB ALA B 8 32.750 -30.080 2.886 0.053 +ATOM 37 CA ALA B 9 31.673 -34.038 3.360 0.047 +ATOM 38 CB ALA B 9 31.730 -34.694 3.002 0.084 +ATOM 39 CA ALA B 10 35.287 -35.074 4.193 0.000 +ATOM 40 CB ALA B 10 35.946 -35.167 4.515 0.086 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8861.34 ENERGY -2.16810E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.240 0.224 0.525 0.026 +ATOM 3 CA ALA A 2 3.786 -3.767 0.000 0.005 +ATOM 4 CB ALA A 2 3.238 -4.317 0.228 0.016 +ATOM 5 CA ALA A 3 3.867 -3.841 -3.824 0.043 +ATOM 6 CB ALA A 3 3.681 -3.288 -4.320 0.024 +ATOM 7 CA ALA A 4 7.562 -2.911 -3.769 0.009 +ATOM 8 CB ALA A 4 7.818 -2.225 -3.519 0.032 +ATOM 9 CA ALA A 5 8.241 -5.603 -1.246 0.042 +ATOM 10 CB ALA A 5 8.226 -5.649 -0.490 0.030 +ATOM 11 CA ALA A 6 6.435 -7.886 -3.668 0.031 +ATOM 12 CB ALA A 6 5.670 -7.783 -3.859 0.069 +ATOM 13 CA ALA A 7 8.678 -6.558 -6.357 0.061 +ATOM 14 CB ALA A 7 8.342 -6.048 -6.742 0.017 +ATOM 15 CA ALA A 8 11.681 -7.206 -4.179 0.073 +ATOM 16 CB ALA A 8 11.532 -6.682 -3.669 0.004 +ATOM 17 CA ALA A 9 10.511 -10.744 -3.856 0.016 +ATOM 18 CB ALA A 9 9.884 -10.750 -3.465 0.025 +ATOM 19 CA ALA A 10 10.314 -11.070 -7.634 0.028 +ATOM 20 CB ALA A 10 9.968 -10.900 -8.272 0.036 +TER +ATOM 21 CA ALA B 1 17.820 -14.504 -3.138 0.001 +ATOM 22 CB ALA B 1 17.386 -15.165 -3.162 0.060 +ATOM 23 CA ALA B 2 21.206 -16.107 -4.023 0.012 +ATOM 24 CB ALA B 2 21.680 -15.559 -3.977 0.149 +ATOM 25 CA ALA B 3 22.268 -19.177 -2.025 0.002 +ATOM 26 CB ALA B 3 21.970 -19.897 -2.134 0.042 +ATOM 27 CA ALA B 4 24.801 -20.965 -4.200 0.003 +ATOM 28 CB ALA B 4 25.248 -20.357 -4.119 0.011 +ATOM 29 CA ALA B 5 26.173 -22.907 -1.267 0.018 +ATOM 30 CB ALA B 5 26.067 -23.574 -1.231 0.025 +ATOM 31 CA ALA B 6 28.927 -25.454 -1.991 0.022 +ATOM 32 CB ALA B 6 29.367 -25.307 -1.427 0.005 +ATOM 33 CA ALA B 7 28.879 -28.827 -0.287 0.012 +ATOM 34 CB ALA B 7 28.246 -28.644 -0.619 0.065 +ATOM 35 CA ALA B 8 31.773 -31.209 0.135 0.003 +ATOM 36 CB ALA B 8 32.457 -30.924 0.378 0.049 +ATOM 37 CA ALA B 9 32.493 -34.133 2.457 0.026 +ATOM 38 CB ALA B 9 32.322 -34.828 2.286 0.038 +ATOM 39 CA ALA B 10 35.446 -36.482 2.991 0.000 +ATOM 40 CB ALA B 10 35.320 -36.856 3.635 0.065 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8871.26 ENERGY -2.98592E+01 +HELIX 1 H1 ALA 4 ALA 10 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.007 +ATOM 2 CB ALA A 1 4.198 0.063 0.579 0.008 +ATOM 3 CA ALA A 2 4.016 -3.774 0.000 0.012 +ATOM 4 CB ALA A 2 3.495 -4.242 0.200 0.023 +ATOM 5 CA ALA A 3 3.686 -3.801 -3.781 0.040 +ATOM 6 CB ALA A 3 3.288 -3.206 -4.140 0.009 +ATOM 7 CA ALA A 4 7.269 -2.616 -4.114 0.012 +ATOM 8 CB ALA A 4 7.708 -2.009 -3.954 0.004 +ATOM 9 CA ALA A 5 8.222 -5.208 -1.498 0.003 +ATOM 10 CB ALA A 5 7.988 -4.784 -0.947 0.023 +ATOM 11 CA ALA A 6 6.943 -7.858 -3.870 0.022 +ATOM 12 CB ALA A 6 6.245 -7.626 -3.797 0.025 +ATOM 13 CA ALA A 7 9.394 -6.715 -6.466 0.010 +ATOM 14 CB ALA A 7 9.150 -6.203 -6.955 0.021 +ATOM 15 CA ALA A 8 12.126 -6.911 -3.900 0.017 +ATOM 16 CB ALA A 8 12.060 -6.246 -3.574 0.009 +ATOM 17 CA ALA A 9 10.922 -10.404 -2.891 0.001 +ATOM 18 CB ALA A 9 10.225 -10.356 -2.836 0.063 +ATOM 19 CA ALA A 10 12.300 -12.008 -5.995 0.008 +ATOM 20 CB ALA A 10 11.960 -11.830 -6.632 0.148 +TER +ATOM 21 CA ALA B 1 17.564 -14.211 -2.150 0.032 +ATOM 22 CB ALA B 1 16.949 -14.502 -1.890 0.081 +ATOM 23 CA ALA B 2 20.819 -15.824 -3.476 0.041 +ATOM 24 CB ALA B 2 21.228 -15.327 -3.864 0.032 +ATOM 25 CA ALA B 3 22.301 -18.886 -1.663 0.026 +ATOM 26 CB ALA B 3 22.104 -19.592 -1.534 0.016 +ATOM 27 CA ALA B 4 25.848 -20.179 -2.164 0.054 +ATOM 28 CB ALA B 4 26.162 -19.503 -2.463 0.044 +ATOM 29 CA ALA B 5 25.859 -23.457 -0.152 0.011 +ATOM 30 CB ALA B 5 25.234 -23.814 -0.269 0.056 +ATOM 31 CA ALA B 6 28.527 -26.172 -0.211 0.004 +ATOM 32 CB ALA B 6 29.028 -25.859 -0.673 0.022 +ATOM 33 CA ALA B 7 29.484 -28.883 2.307 0.014 +ATOM 34 CB ALA B 7 28.840 -29.116 2.325 0.022 +ATOM 35 CA ALA B 8 32.814 -30.693 2.220 0.007 +ATOM 36 CB ALA B 8 33.588 -30.614 2.175 0.180 +ATOM 37 CA ALA B 9 31.792 -33.535 4.504 0.038 +ATOM 38 CB ALA B 9 31.147 -33.831 4.655 0.214 +ATOM 39 CA ALA B 10 35.343 -34.859 4.198 0.000 +ATOM 40 CB ALA B 10 35.702 -34.153 4.140 0.123 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8881.26 ENERGY -2.85915E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.212 0.296 0.516 0.074 +ATOM 3 CA ALA A 2 3.760 -3.806 0.000 0.020 +ATOM 4 CB ALA A 2 3.259 -4.311 0.068 0.013 +ATOM 5 CA ALA A 3 3.666 -3.761 -3.806 0.023 +ATOM 6 CB ALA A 3 3.164 -3.309 -4.126 0.013 +ATOM 7 CA ALA A 4 7.295 -2.758 -4.059 0.002 +ATOM 8 CB ALA A 4 7.663 -2.170 -3.828 0.037 +ATOM 9 CA ALA A 5 8.118 -4.835 -1.019 0.009 +ATOM 10 CB ALA A 5 7.988 -4.634 -0.339 0.009 +ATOM 11 CA ALA A 6 6.702 -7.805 -2.995 0.008 +ATOM 12 CB ALA A 6 5.993 -7.637 -2.772 0.045 +ATOM 13 CA ALA A 7 8.855 -6.758 -5.942 0.009 +ATOM 14 CB ALA A 7 8.717 -6.015 -6.220 0.003 +ATOM 15 CA ALA A 8 11.851 -6.394 -3.661 0.049 +ATOM 16 CB ALA A 8 11.977 -5.877 -3.122 0.018 +ATOM 17 CA ALA A 9 10.931 -9.595 -1.785 0.016 +ATOM 18 CB ALA A 9 10.349 -9.951 -2.044 0.017 +ATOM 19 CA ALA A 10 12.350 -11.681 -4.566 0.006 +ATOM 20 CB ALA A 10 12.368 -11.536 -5.261 0.055 +TER +ATOM 21 CA ALA B 1 17.037 -14.492 -1.451 0.005 +ATOM 22 CB ALA B 1 16.589 -14.943 -1.187 0.064 +ATOM 23 CA ALA B 2 20.058 -16.031 -3.112 0.034 +ATOM 24 CB ALA B 2 20.656 -15.509 -3.036 0.047 +ATOM 25 CA ALA B 3 21.735 -18.110 -0.386 0.024 +ATOM 26 CB ALA B 3 21.381 -18.541 0.106 0.101 +ATOM 27 CA ALA B 4 24.669 -20.440 -1.095 0.025 +ATOM 28 CB ALA B 4 25.152 -19.859 -1.331 0.146 +ATOM 29 CA ALA B 5 25.435 -23.132 1.489 0.016 +ATOM 30 CB ALA B 5 24.929 -23.620 1.306 0.038 +ATOM 31 CA ALA B 6 28.886 -24.810 1.714 0.004 +ATOM 32 CB ALA B 6 29.509 -24.396 1.680 0.095 +ATOM 33 CA ALA B 7 28.548 -27.818 4.012 0.023 +ATOM 34 CB ALA B 7 27.890 -28.213 4.009 0.023 +ATOM 35 CA ALA B 8 31.744 -29.930 4.179 0.010 +ATOM 36 CB ALA B 8 32.232 -29.278 4.075 0.069 +ATOM 37 CA ALA B 9 33.192 -32.334 6.791 0.063 +ATOM 38 CB ALA B 9 32.859 -32.230 7.377 0.150 +ATOM 39 CA ALA B 10 34.689 -35.715 6.233 0.000 +ATOM 40 CB ALA B 10 35.020 -35.972 5.636 0.098 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8888.54 ENERGY -2.24016E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.160 0.504 0.370 0.024 +ATOM 3 CA ALA A 2 3.563 -3.793 0.000 0.013 +ATOM 4 CB ALA A 2 3.375 -4.377 0.330 0.053 +ATOM 5 CA ALA A 3 3.894 -3.773 -3.835 0.012 +ATOM 6 CB ALA A 3 3.682 -3.561 -4.506 0.028 +ATOM 7 CA ALA A 4 7.316 -2.160 -3.342 0.004 +ATOM 8 CB ALA A 4 7.520 -1.431 -3.465 0.035 +ATOM 9 CA ALA A 5 8.008 -4.705 -0.611 0.024 +ATOM 10 CB ALA A 5 8.199 -4.748 0.089 0.018 +ATOM 11 CA ALA A 6 6.531 -7.464 -2.732 0.005 +ATOM 12 CB ALA A 6 5.911 -7.503 -3.145 0.056 +ATOM 13 CA ALA A 7 8.700 -6.282 -5.566 0.032 +ATOM 14 CB ALA A 7 8.586 -5.711 -5.983 0.012 +ATOM 15 CA ALA A 8 11.762 -6.033 -3.336 0.013 +ATOM 16 CB ALA A 8 11.976 -5.672 -2.739 0.019 +ATOM 17 CA ALA A 9 11.098 -9.462 -1.883 0.007 +ATOM 18 CB ALA A 9 10.591 -9.527 -1.362 0.110 +ATOM 19 CA ALA A 10 12.588 -11.005 -5.008 0.008 +ATOM 20 CB ALA A 10 12.458 -10.767 -5.726 0.031 +TER +ATOM 21 CA ALA B 1 16.907 -14.138 -2.893 0.013 +ATOM 22 CB ALA B 1 16.211 -14.463 -3.015 0.020 +ATOM 23 CA ALA B 2 20.259 -15.803 -3.632 0.033 +ATOM 24 CB ALA B 2 20.451 -15.082 -3.410 0.049 +ATOM 25 CA ALA B 3 20.723 -18.958 -1.610 0.091 +ATOM 26 CB ALA B 3 20.026 -19.257 -1.511 0.042 +ATOM 27 CA ALA B 4 24.036 -20.190 -2.855 0.033 +ATOM 28 CB ALA B 4 24.512 -19.885 -3.381 0.162 +ATOM 29 CA ALA B 5 25.417 -22.635 -0.190 0.023 +ATOM 30 CB ALA B 5 24.874 -22.617 0.206 0.137 +ATOM 31 CA ALA B 6 28.486 -24.923 0.023 0.005 +ATOM 32 CB ALA B 6 29.224 -24.802 -0.220 0.198 +ATOM 33 CA ALA B 7 29.549 -27.841 2.243 0.006 +ATOM 34 CB ALA B 7 29.390 -28.070 2.915 0.180 +ATOM 35 CA ALA B 8 32.010 -30.476 0.933 0.031 +ATOM 36 CB ALA B 8 32.195 -30.327 0.208 0.014 +ATOM 37 CA ALA B 9 32.991 -32.696 3.898 0.007 +ATOM 38 CB ALA B 9 33.351 -32.930 4.527 0.072 +ATOM 39 CA ALA B 10 34.075 -36.331 3.507 0.000 +ATOM 40 CB ALA B 10 34.709 -36.437 3.228 0.021 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8898.54 ENERGY -1.94323E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.028 +ATOM 2 CB ALA A 1 4.017 0.601 0.331 0.025 +ATOM 3 CA ALA A 2 3.870 -3.810 0.000 0.007 +ATOM 4 CB ALA A 2 3.249 -4.183 0.097 0.081 +ATOM 5 CA ALA A 3 4.601 -3.927 -3.725 0.010 +ATOM 6 CB ALA A 3 4.210 -3.952 -4.336 0.014 +ATOM 7 CA ALA A 4 7.982 -2.372 -3.094 0.004 +ATOM 8 CB ALA A 4 8.001 -1.651 -3.156 0.031 +ATOM 9 CA ALA A 5 8.549 -5.240 -0.629 0.041 +ATOM 10 CB ALA A 5 8.177 -5.623 -0.150 0.014 +ATOM 11 CA ALA A 6 7.737 -7.701 -3.378 0.033 +ATOM 12 CB ALA A 6 7.004 -7.661 -3.286 0.035 +ATOM 13 CA ALA A 7 9.811 -5.580 -5.782 0.010 +ATOM 14 CB ALA A 7 9.781 -4.821 -5.822 0.004 +ATOM 15 CA ALA A 8 12.792 -5.896 -3.446 0.010 +ATOM 16 CB ALA A 8 12.955 -5.441 -2.957 0.066 +ATOM 17 CA ALA A 9 12.156 -9.599 -2.997 0.003 +ATOM 18 CB ALA A 9 11.725 -10.021 -2.580 0.021 +ATOM 19 CA ALA A 10 12.704 -10.503 -6.661 0.010 +ATOM 20 CB ALA A 10 12.505 -10.087 -7.234 0.020 +TER +ATOM 21 CA ALA B 1 17.041 -13.503 -5.441 0.005 +ATOM 22 CB ALA B 1 16.300 -13.418 -5.608 0.023 +ATOM 23 CA ALA B 2 20.337 -15.421 -5.915 0.005 +ATOM 24 CB ALA B 2 20.658 -14.790 -5.654 0.037 +ATOM 25 CA ALA B 3 21.370 -19.079 -5.992 0.048 +ATOM 26 CB ALA B 3 20.788 -19.523 -6.125 0.049 +ATOM 27 CA ALA B 4 24.679 -20.793 -6.288 0.024 +ATOM 28 CB ALA B 4 25.136 -20.455 -5.798 0.066 +ATOM 29 CA ALA B 5 26.388 -23.060 -3.728 0.032 +ATOM 30 CB ALA B 5 26.112 -23.608 -3.255 0.018 +ATOM 31 CA ALA B 6 27.932 -25.691 -6.024 0.006 +ATOM 32 CB ALA B 6 28.543 -25.616 -6.505 0.202 +ATOM 33 CA ALA B 7 30.859 -27.016 -4.037 0.016 +ATOM 34 CB ALA B 7 30.514 -26.654 -3.435 0.032 +ATOM 35 CA ALA B 8 32.246 -30.554 -4.479 0.028 +ATOM 36 CB ALA B 8 32.955 -30.470 -4.572 0.036 +ATOM 37 CA ALA B 9 32.870 -34.030 -2.884 0.085 +ATOM 38 CB ALA B 9 32.942 -34.701 -3.258 0.036 +ATOM 39 CA ALA B 10 35.907 -34.717 -5.134 0.000 +ATOM 40 CB ALA B 10 35.919 -34.156 -5.688 0.212 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8906.30 ENERGY -2.79090E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.508 -0.028 0.090 0.002 +ATOM 3 CA ALA A 2 3.997 -3.826 0.000 0.004 +ATOM 4 CB ALA A 2 3.464 -4.335 0.222 0.029 +ATOM 5 CA ALA A 3 4.777 -3.807 -3.739 0.009 +ATOM 6 CB ALA A 3 4.525 -3.309 -4.264 0.006 +ATOM 7 CA ALA A 4 8.126 -2.259 -2.891 0.007 +ATOM 8 CB ALA A 4 8.210 -1.605 -2.463 0.021 +ATOM 9 CA ALA A 5 8.990 -5.356 -0.908 0.002 +ATOM 10 CB ALA A 5 8.822 -4.990 -0.321 0.013 +ATOM 11 CA ALA A 6 8.028 -7.405 -3.965 0.008 +ATOM 12 CB ALA A 6 7.463 -7.860 -4.161 0.067 +ATOM 13 CA ALA A 7 10.162 -5.082 -6.020 0.018 +ATOM 14 CB ALA A 7 10.101 -4.370 -6.068 0.013 +ATOM 15 CA ALA A 8 12.966 -5.748 -3.498 0.013 +ATOM 16 CB ALA A 8 12.874 -5.619 -2.791 0.022 +ATOM 17 CA ALA A 9 12.498 -9.525 -3.886 0.012 +ATOM 18 CB ALA A 9 11.970 -9.625 -3.405 0.017 +ATOM 19 CA ALA A 10 12.894 -9.402 -7.675 0.005 +ATOM 20 CB ALA A 10 12.523 -9.048 -8.152 0.055 +TER +ATOM 21 CA ALA B 1 17.756 -12.852 -7.606 0.046 +ATOM 22 CB ALA B 1 17.270 -12.932 -8.117 0.007 +ATOM 23 CA ALA B 2 20.986 -14.782 -8.310 0.003 +ATOM 24 CB ALA B 2 21.629 -14.658 -7.950 0.005 +ATOM 25 CA ALA B 3 21.331 -18.503 -7.622 0.058 +ATOM 26 CB ALA B 3 20.796 -18.949 -7.286 0.075 +ATOM 27 CA ALA B 4 24.609 -19.347 -9.284 0.022 +ATOM 28 CB ALA B 4 25.001 -18.650 -9.213 0.032 +ATOM 29 CA ALA B 5 25.301 -22.827 -7.987 0.008 +ATOM 30 CB ALA B 5 25.334 -23.522 -7.778 0.065 +ATOM 31 CA ALA B 6 28.185 -24.171 -10.116 0.010 +ATOM 32 CB ALA B 6 28.397 -23.910 -10.819 0.056 +ATOM 33 CA ALA B 7 30.034 -26.745 -8.094 0.011 +ATOM 34 CB ALA B 7 29.688 -27.266 -7.583 0.109 +ATOM 35 CA ALA B 8 33.334 -28.388 -8.798 0.029 +ATOM 36 CB ALA B 8 33.908 -28.042 -8.341 0.136 +ATOM 37 CA ALA B 9 33.275 -32.047 -9.728 0.034 +ATOM 38 CB ALA B 9 33.138 -31.939 -10.407 0.258 +ATOM 39 CA ALA B 10 36.301 -33.716 -11.331 0.000 +ATOM 40 CB ALA B 10 36.560 -34.260 -10.836 0.145 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8914.89 ENERGY -2.44776E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.233 0.260 0.579 0.055 +ATOM 3 CA ALA A 2 3.956 -3.791 0.000 0.010 +ATOM 4 CB ALA A 2 3.380 -4.188 0.156 0.022 +ATOM 5 CA ALA A 3 4.900 -3.968 -3.689 0.006 +ATOM 6 CB ALA A 3 4.670 -3.686 -4.329 0.027 +ATOM 7 CA ALA A 4 8.227 -2.280 -2.893 0.004 +ATOM 8 CB ALA A 4 8.218 -1.577 -2.941 0.017 +ATOM 9 CA ALA A 5 9.024 -5.009 -0.344 0.006 +ATOM 10 CB ALA A 5 8.710 -5.310 0.269 0.048 +ATOM 11 CA ALA A 6 7.702 -7.659 -2.641 0.016 +ATOM 12 CB ALA A 6 7.014 -7.814 -2.933 0.042 +ATOM 13 CA ALA A 7 9.758 -6.040 -5.391 0.005 +ATOM 14 CB ALA A 7 9.677 -5.312 -5.596 0.033 +ATOM 15 CA ALA A 8 12.677 -5.850 -3.009 0.019 +ATOM 16 CB ALA A 8 12.656 -5.479 -2.334 0.033 +ATOM 17 CA ALA A 9 12.485 -9.583 -2.399 0.004 +ATOM 18 CB ALA A 9 12.144 -9.913 -1.835 0.011 +ATOM 19 CA ALA A 10 13.311 -10.438 -6.004 0.010 +ATOM 20 CB ALA A 10 12.850 -10.289 -6.612 0.024 +TER +ATOM 21 CA ALA B 1 18.285 -13.052 -5.606 0.009 +ATOM 22 CB ALA B 1 17.796 -13.597 -5.786 0.065 +ATOM 23 CA ALA B 2 21.258 -15.321 -6.499 0.016 +ATOM 24 CB ALA B 2 21.886 -15.118 -6.136 0.002 +ATOM 25 CA ALA B 3 20.395 -18.833 -5.230 0.014 +ATOM 26 CB ALA B 3 19.752 -19.008 -4.976 0.046 +ATOM 27 CA ALA B 4 23.516 -20.509 -6.716 0.042 +ATOM 28 CB ALA B 4 23.951 -19.972 -7.006 0.073 +ATOM 29 CA ALA B 5 24.572 -24.012 -5.856 0.017 +ATOM 30 CB ALA B 5 24.560 -24.716 -6.036 0.149 +ATOM 31 CA ALA B 6 28.235 -24.675 -6.297 0.015 +ATOM 32 CB ALA B 6 28.647 -24.237 -5.922 0.156 +ATOM 33 CA ALA B 7 29.708 -27.988 -5.072 0.013 +ATOM 34 CB ALA B 7 29.781 -28.641 -5.472 0.049 +ATOM 35 CA ALA B 8 33.185 -29.322 -5.702 0.088 +ATOM 36 CB ALA B 8 33.598 -29.497 -5.069 0.200 +ATOM 37 CA ALA B 9 34.424 -31.772 -8.242 0.096 +ATOM 38 CB ALA B 9 34.890 -31.290 -8.335 0.031 +ATOM 39 CA ALA B 10 35.000 -34.049 -5.202 0.000 +ATOM 40 CB ALA B 10 35.154 -34.742 -5.398 0.117 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8924.89 ENERGY -2.83517E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.255 0.071 0.580 0.016 +ATOM 3 CA ALA A 2 3.865 -3.752 0.000 0.001 +ATOM 4 CB ALA A 2 3.274 -4.178 0.142 0.006 +ATOM 5 CA ALA A 3 4.401 -3.751 -3.764 0.009 +ATOM 6 CB ALA A 3 3.964 -3.464 -4.327 0.032 +ATOM 7 CA ALA A 4 7.727 -1.972 -3.227 0.020 +ATOM 8 CB ALA A 4 7.789 -1.261 -3.132 0.011 +ATOM 9 CA ALA A 5 8.502 -4.426 -0.475 0.011 +ATOM 10 CB ALA A 5 8.019 -4.280 -0.009 0.010 +ATOM 11 CA ALA A 6 7.326 -7.233 -2.733 0.010 +ATOM 12 CB ALA A 6 6.618 -7.421 -2.911 0.011 +ATOM 13 CA ALA A 7 9.440 -5.993 -5.636 0.003 +ATOM 14 CB ALA A 7 9.138 -5.434 -6.016 0.005 +ATOM 15 CA ALA A 8 12.411 -5.653 -3.357 0.003 +ATOM 16 CB ALA A 8 12.429 -5.217 -2.768 0.028 +ATOM 17 CA ALA A 9 11.797 -9.082 -1.931 0.004 +ATOM 18 CB ALA A 9 11.311 -9.535 -1.565 0.025 +ATOM 19 CA ALA A 10 12.823 -10.665 -5.236 0.006 +ATOM 20 CB ALA A 10 12.263 -10.602 -5.698 0.031 +TER +ATOM 21 CA ALA B 1 17.501 -11.653 -5.546 0.010 +ATOM 22 CB ALA B 1 16.925 -11.746 -5.076 0.066 +ATOM 23 CA ALA B 2 19.574 -14.707 -6.337 0.002 +ATOM 24 CB ALA B 2 20.299 -14.781 -6.076 0.075 +ATOM 25 CA ALA B 3 19.574 -18.443 -5.517 0.025 +ATOM 26 CB ALA B 3 19.141 -18.870 -5.972 0.077 +ATOM 27 CA ALA B 4 22.949 -20.182 -5.984 0.022 +ATOM 28 CB ALA B 4 23.547 -19.839 -5.746 0.051 +ATOM 29 CA ALA B 5 23.628 -23.923 -5.762 0.006 +ATOM 30 CB ALA B 5 23.596 -24.521 -6.242 0.002 +ATOM 31 CA ALA B 6 27.253 -24.601 -5.032 0.043 +ATOM 32 CB ALA B 6 27.653 -24.438 -4.361 0.117 +ATOM 33 CA ALA B 7 29.269 -27.512 -6.552 0.031 +ATOM 34 CB ALA B 7 28.751 -27.706 -7.163 0.021 +ATOM 35 CA ALA B 8 32.801 -28.962 -6.020 0.078 +ATOM 36 CB ALA B 8 32.638 -28.920 -5.294 0.052 +ATOM 37 CA ALA B 9 33.932 -32.460 -6.999 0.086 +ATOM 38 CB ALA B 9 33.250 -32.678 -6.722 0.219 +ATOM 39 CA ALA B 10 37.577 -33.203 -7.833 0.000 +ATOM 40 CB ALA B 10 38.333 -33.418 -8.076 0.199 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8934.89 ENERGY -2.82622E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.005 +ATOM 2 CB ALA A 1 4.199 0.119 0.593 0.031 +ATOM 3 CA ALA A 2 3.988 -3.796 0.000 0.011 +ATOM 4 CB ALA A 2 3.410 -4.212 0.239 0.003 +ATOM 5 CA ALA A 3 4.035 -3.831 -3.778 0.008 +ATOM 6 CB ALA A 3 3.575 -3.612 -4.331 0.015 +ATOM 7 CA ALA A 4 7.362 -2.024 -3.608 0.015 +ATOM 8 CB ALA A 4 7.571 -1.384 -3.762 0.022 +ATOM 9 CA ALA A 5 8.534 -4.483 -1.022 0.001 +ATOM 10 CB ALA A 5 8.180 -4.603 -0.403 0.024 +ATOM 11 CA ALA A 6 7.208 -7.243 -3.226 0.009 +ATOM 12 CB ALA A 6 6.564 -7.531 -3.436 0.018 +ATOM 13 CA ALA A 7 9.375 -5.881 -6.048 0.002 +ATOM 14 CB ALA A 7 9.362 -5.256 -6.411 0.005 +ATOM 15 CA ALA A 8 12.282 -5.470 -3.683 0.009 +ATOM 16 CB ALA A 8 12.473 -5.007 -3.161 0.007 +ATOM 17 CA ALA A 9 11.652 -8.939 -2.347 0.005 +ATOM 18 CB ALA A 9 10.962 -8.945 -2.077 0.027 +ATOM 19 CA ALA A 10 12.036 -10.420 -5.841 0.024 +ATOM 20 CB ALA A 10 11.869 -9.911 -6.340 0.029 +TER +ATOM 21 CA ALA B 1 16.509 -11.815 -6.604 0.002 +ATOM 22 CB ALA B 1 15.844 -12.132 -6.764 0.089 +ATOM 23 CA ALA B 2 19.729 -13.898 -6.886 0.063 +ATOM 24 CB ALA B 2 20.457 -13.715 -6.918 0.108 +ATOM 25 CA ALA B 3 19.612 -17.651 -6.316 0.035 +ATOM 26 CB ALA B 3 19.004 -17.743 -6.764 0.011 +ATOM 27 CA ALA B 4 22.545 -20.121 -6.693 0.065 +ATOM 28 CB ALA B 4 22.971 -19.890 -6.147 0.044 +ATOM 29 CA ALA B 5 24.322 -23.416 -7.366 0.040 +ATOM 30 CB ALA B 5 23.817 -23.422 -7.872 0.076 +ATOM 31 CA ALA B 6 27.792 -25.011 -7.598 0.014 +ATOM 32 CB ALA B 6 28.010 -24.391 -7.204 0.039 +ATOM 33 CA ALA B 7 28.459 -28.692 -7.928 0.136 +ATOM 34 CB ALA B 7 28.276 -28.940 -8.567 0.050 +ATOM 35 CA ALA B 8 32.194 -29.392 -7.443 0.137 +ATOM 36 CB ALA B 8 32.615 -29.120 -6.929 0.076 +ATOM 37 CA ALA B 9 34.644 -32.037 -8.738 0.039 +ATOM 38 CB ALA B 9 34.412 -32.736 -9.010 0.002 +ATOM 39 CA ALA B 10 35.849 -29.799 -11.654 0.000 +ATOM 40 CB ALA B 10 36.431 -29.474 -11.983 0.182 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8941.45 ENERGY -3.41179E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.002 +ATOM 2 CB ALA A 1 4.231 0.224 0.555 0.021 +ATOM 3 CA ALA A 2 3.838 -3.766 0.000 0.009 +ATOM 4 CB ALA A 2 3.367 -4.242 0.294 0.031 +ATOM 5 CA ALA A 3 3.901 -3.784 -3.777 0.013 +ATOM 6 CB ALA A 3 3.514 -3.326 -4.178 0.066 +ATOM 7 CA ALA A 4 7.270 -2.024 -3.691 0.004 +ATOM 8 CB ALA A 4 7.668 -1.419 -3.428 0.007 +ATOM 9 CA ALA A 5 8.306 -4.565 -1.092 0.011 +ATOM 10 CB ALA A 5 7.913 -4.771 -0.456 0.002 +ATOM 11 CA ALA A 6 7.149 -7.263 -3.445 0.014 +ATOM 12 CB ALA A 6 6.480 -7.306 -3.696 0.013 +ATOM 13 CA ALA A 7 9.179 -5.695 -6.225 0.011 +ATOM 14 CB ALA A 7 8.752 -5.137 -6.379 0.017 +ATOM 15 CA ALA A 8 12.137 -5.170 -3.929 0.006 +ATOM 16 CB ALA A 8 12.058 -4.795 -3.278 0.002 +ATOM 17 CA ALA A 9 11.873 -8.761 -2.752 0.007 +ATOM 18 CB ALA A 9 11.255 -9.140 -2.563 0.032 +ATOM 19 CA ALA A 10 12.328 -10.160 -6.294 0.011 +ATOM 20 CB ALA A 10 11.725 -10.005 -6.647 0.013 +TER +ATOM 21 CA ALA B 1 16.582 -12.301 -6.985 0.006 +ATOM 22 CB ALA B 1 16.094 -12.748 -7.384 0.089 +ATOM 23 CA ALA B 2 19.690 -14.414 -6.641 0.054 +ATOM 24 CB ALA B 2 20.105 -14.034 -6.069 0.094 +ATOM 25 CA ALA B 3 20.649 -17.827 -7.862 0.072 +ATOM 26 CB ALA B 3 20.726 -18.222 -8.447 0.137 +ATOM 27 CA ALA B 4 24.098 -19.473 -8.294 0.007 +ATOM 28 CB ALA B 4 24.653 -19.148 -7.930 0.046 +ATOM 29 CA ALA B 5 23.505 -23.139 -8.929 0.012 +ATOM 30 CB ALA B 5 23.150 -23.545 -9.481 0.185 +ATOM 31 CA ALA B 6 27.023 -24.423 -8.657 0.020 +ATOM 32 CB ALA B 6 27.405 -24.428 -8.004 0.048 +ATOM 33 CA ALA B 7 28.131 -28.027 -8.999 0.021 +ATOM 34 CB ALA B 7 27.503 -28.186 -9.393 0.020 +ATOM 35 CA ALA B 8 31.976 -28.537 -9.032 0.032 +ATOM 36 CB ALA B 8 31.909 -28.525 -8.264 0.177 +ATOM 37 CA ALA B 9 33.615 -30.822 -11.563 0.036 +ATOM 38 CB ALA B 9 33.010 -30.837 -11.956 0.225 +ATOM 39 CA ALA B 10 36.386 -28.689 -13.028 0.000 +ATOM 40 CB ALA B 10 36.482 -28.446 -13.703 0.334 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8951.18 ENERGY -1.75704E+01 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.238 0.152 0.520 0.065 +ATOM 3 CA ALA A 2 3.856 -3.816 0.000 0.006 +ATOM 4 CB ALA A 2 3.624 -4.492 0.157 0.031 +ATOM 5 CA ALA A 3 3.961 -3.743 -3.807 0.003 +ATOM 6 CB ALA A 3 3.477 -3.528 -4.348 0.033 +ATOM 7 CA ALA A 4 7.274 -2.013 -3.483 0.019 +ATOM 8 CB ALA A 4 7.635 -1.397 -3.319 0.090 +ATOM 9 CA ALA A 5 8.272 -4.558 -0.849 0.080 +ATOM 10 CB ALA A 5 7.898 -4.778 -0.192 0.027 +ATOM 11 CA ALA A 6 7.089 -7.310 -3.198 0.028 +ATOM 12 CB ALA A 6 6.386 -7.630 -3.137 0.009 +ATOM 13 CA ALA A 7 8.720 -5.580 -6.094 0.005 +ATOM 14 CB ALA A 7 8.612 -4.845 -6.234 0.033 +ATOM 15 CA ALA A 8 12.032 -5.530 -4.223 0.005 +ATOM 16 CB ALA A 8 12.065 -4.993 -3.699 0.143 +ATOM 17 CA ALA A 9 11.748 -9.132 -3.165 0.008 +ATOM 18 CB ALA A 9 10.978 -8.984 -3.152 0.030 +ATOM 19 CA ALA A 10 12.990 -10.235 -6.607 0.060 +ATOM 20 CB ALA A 10 12.718 -10.089 -7.276 0.009 +TER +ATOM 21 CA ALA B 1 16.555 -14.140 -7.707 0.045 +ATOM 22 CB ALA B 1 16.246 -14.429 -8.364 0.002 +ATOM 23 CA ALA B 2 20.372 -14.492 -7.511 0.021 +ATOM 24 CB ALA B 2 20.402 -14.600 -6.722 0.009 +ATOM 25 CA ALA B 3 21.301 -17.518 -9.421 0.018 +ATOM 26 CB ALA B 3 21.295 -17.419 -10.117 0.022 +ATOM 27 CA ALA B 4 24.598 -19.181 -8.675 0.011 +ATOM 28 CB ALA B 4 24.932 -19.162 -8.048 0.000 +ATOM 29 CA ALA B 5 23.370 -22.726 -9.721 0.066 +ATOM 30 CB ALA B 5 22.751 -22.849 -10.179 0.042 +ATOM 31 CA ALA B 6 26.921 -23.936 -10.176 0.077 +ATOM 32 CB ALA B 6 27.242 -23.261 -10.068 0.006 +ATOM 33 CA ALA B 7 28.055 -27.584 -10.237 0.030 +ATOM 34 CB ALA B 7 27.772 -28.066 -10.758 0.032 +ATOM 35 CA ALA B 8 31.716 -28.710 -10.708 0.012 +ATOM 36 CB ALA B 8 31.878 -29.474 -10.572 0.048 +ATOM 37 CA ALA B 9 32.402 -28.045 -14.464 0.029 +ATOM 38 CB ALA B 9 32.415 -27.349 -14.831 0.148 +ATOM 39 CA ALA B 10 36.155 -28.687 -14.040 0.000 +ATOM 40 CB ALA B 10 36.793 -28.218 -13.874 0.010 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8958.35 ENERGY -2.70340E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.215 0.291 0.479 0.044 +ATOM 3 CA ALA A 2 3.782 -3.793 0.000 0.020 +ATOM 4 CB ALA A 2 3.170 -4.094 0.261 0.033 +ATOM 5 CA ALA A 3 3.800 -3.866 -3.802 0.015 +ATOM 6 CB ALA A 3 3.359 -3.742 -4.452 0.038 +ATOM 7 CA ALA A 4 7.095 -2.059 -3.764 0.015 +ATOM 8 CB ALA A 4 7.365 -1.413 -3.927 0.030 +ATOM 9 CA ALA A 5 8.272 -4.421 -1.081 0.021 +ATOM 10 CB ALA A 5 7.919 -4.587 -0.365 0.009 +ATOM 11 CA ALA A 6 7.210 -7.346 -3.254 0.013 +ATOM 12 CB ALA A 6 6.501 -7.273 -3.433 0.053 +ATOM 13 CA ALA A 7 9.598 -6.211 -6.000 0.010 +ATOM 14 CB ALA A 7 9.473 -5.765 -6.560 0.061 +ATOM 15 CA ALA A 8 12.150 -5.023 -3.434 0.029 +ATOM 16 CB ALA A 8 12.397 -4.353 -3.155 0.033 +ATOM 17 CA ALA A 9 12.447 -8.515 -1.924 0.015 +ATOM 18 CB ALA A 9 12.046 -9.058 -1.722 0.026 +ATOM 19 CA ALA A 10 12.951 -10.210 -5.298 0.010 +ATOM 20 CB ALA A 10 12.472 -10.279 -5.873 0.071 +TER +ATOM 21 CA ALA B 1 16.187 -14.361 -6.994 0.030 +ATOM 22 CB ALA B 1 15.637 -14.695 -7.259 0.074 +ATOM 23 CA ALA B 2 19.782 -15.759 -6.837 0.075 +ATOM 24 CB ALA B 2 19.908 -15.682 -6.093 0.041 +ATOM 25 CA ALA B 3 21.444 -19.163 -6.610 0.026 +ATOM 26 CB ALA B 3 21.060 -19.717 -6.881 0.042 +ATOM 27 CA ALA B 4 25.174 -20.185 -6.632 0.015 +ATOM 28 CB ALA B 4 25.733 -19.835 -6.258 0.065 +ATOM 29 CA ALA B 5 24.029 -23.765 -7.093 0.027 +ATOM 30 CB ALA B 5 23.664 -24.035 -7.667 0.046 +ATOM 31 CA ALA B 6 27.549 -24.985 -7.822 0.026 +ATOM 32 CB ALA B 6 28.293 -25.054 -7.896 0.034 +ATOM 33 CA ALA B 7 28.369 -28.695 -8.122 0.050 +ATOM 34 CB ALA B 7 27.890 -28.921 -8.549 0.079 +ATOM 35 CA ALA B 8 32.130 -28.774 -8.785 0.008 +ATOM 36 CB ALA B 8 32.814 -28.969 -8.518 0.071 +ATOM 37 CA ALA B 9 33.369 -30.904 -11.716 0.043 +ATOM 38 CB ALA B 9 33.087 -30.788 -12.360 0.244 +ATOM 39 CA ALA B 10 36.734 -30.041 -10.267 0.000 +ATOM 40 CB ALA B 10 36.961 -29.538 -9.750 0.026 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8967.43 ENERGY -3.23361E+01 +HELIX 1 H1 ALA 1 D 11 1 10 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.215 0.303 0.624 0.013 +ATOM 3 CA ALA A 2 4.069 -3.771 0.000 0.016 +ATOM 4 CB ALA A 2 3.720 -4.390 -0.186 0.020 +ATOM 5 CA ALA A 3 3.994 -3.820 -3.815 0.020 +ATOM 6 CB ALA A 3 3.441 -3.503 -4.242 0.084 +ATOM 7 CA ALA A 4 7.260 -1.924 -3.846 0.001 +ATOM 8 CB ALA A 4 7.302 -1.215 -3.899 0.003 +ATOM 9 CA ALA A 5 8.488 -3.955 -0.867 0.009 +ATOM 10 CB ALA A 5 8.075 -4.194 -0.281 0.004 +ATOM 11 CA ALA A 6 8.083 -7.129 -2.891 0.020 +ATOM 12 CB ALA A 6 7.530 -7.514 -3.253 0.041 +ATOM 13 CA ALA A 7 10.000 -5.348 -5.711 0.033 +ATOM 14 CB ALA A 7 9.729 -4.749 -6.109 0.060 +ATOM 15 CA ALA A 8 12.747 -4.538 -3.235 0.018 +ATOM 16 CB ALA A 8 12.630 -3.993 -2.775 0.095 +ATOM 17 CA ALA A 9 12.733 -8.048 -1.862 0.012 +ATOM 18 CB ALA A 9 12.582 -8.296 -1.223 0.029 +ATOM 19 CA ALA A 10 12.627 -9.537 -5.379 0.019 +ATOM 20 CB ALA A 10 12.158 -9.385 -5.929 0.008 +TER +ATOM 21 CA ALA B 1 16.274 -13.613 -6.827 0.030 +ATOM 22 CB ALA B 1 15.941 -13.967 -7.401 0.054 +ATOM 23 CA ALA B 2 19.792 -15.125 -6.811 0.011 +ATOM 24 CB ALA B 2 20.201 -14.753 -6.362 0.006 +ATOM 25 CA ALA B 3 20.245 -18.961 -6.801 0.077 +ATOM 26 CB ALA B 3 19.810 -19.186 -7.352 0.136 +ATOM 27 CA ALA B 4 23.940 -20.121 -7.009 0.005 +ATOM 28 CB ALA B 4 24.165 -19.489 -6.751 0.053 +ATOM 29 CA ALA B 5 25.220 -23.708 -7.086 0.009 +ATOM 30 CB ALA B 5 24.531 -23.981 -7.321 0.025 +ATOM 31 CA ALA B 6 28.310 -24.901 -8.904 0.002 +ATOM 32 CB ALA B 6 28.874 -24.687 -8.494 0.049 +ATOM 33 CA ALA B 7 29.246 -28.460 -9.998 0.047 +ATOM 34 CB ALA B 7 28.943 -28.371 -10.748 0.015 +ATOM 35 CA ALA B 8 32.813 -28.621 -11.255 0.018 +ATOM 36 CB ALA B 8 33.410 -28.185 -11.160 0.152 +ATOM 37 CA ALA B 9 35.356 -31.468 -11.556 0.014 +ATOM 38 CB ALA B 9 35.346 -32.194 -11.633 0.294 +ATOM 39 CA ALA B 10 38.923 -31.253 -12.696 0.000 +ATOM 40 CB ALA B 10 39.139 -30.616 -12.934 0.223 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8977.43 ENERGY -2.52887E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.259 0.318 0.507 0.016 +ATOM 3 CA ALA A 2 4.008 -3.803 0.000 0.023 +ATOM 4 CB ALA A 2 3.520 -4.266 0.245 0.065 +ATOM 5 CA ALA A 3 4.776 -3.631 -3.718 0.045 +ATOM 6 CB ALA A 3 4.293 -3.444 -4.227 0.010 +ATOM 7 CA ALA A 4 7.575 -1.147 -2.969 0.011 +ATOM 8 CB ALA A 4 7.402 -0.434 -2.630 0.065 +ATOM 9 CA ALA A 5 9.021 -3.646 -0.468 0.003 +ATOM 10 CB ALA A 5 8.598 -3.637 0.102 0.024 +ATOM 11 CA ALA A 6 8.043 -6.540 -2.765 0.019 +ATOM 12 CB ALA A 6 7.386 -6.666 -3.054 0.009 +ATOM 13 CA ALA A 7 9.709 -4.847 -5.719 0.006 +ATOM 14 CB ALA A 7 9.256 -4.334 -5.633 0.042 +ATOM 15 CA ALA A 8 12.846 -4.256 -3.705 0.003 +ATOM 16 CB ALA A 8 12.886 -3.605 -3.363 0.007 +ATOM 17 CA ALA A 9 12.924 -7.904 -2.650 0.020 +ATOM 18 CB ALA A 9 12.288 -8.118 -2.260 0.000 +ATOM 19 CA ALA A 10 13.423 -8.878 -6.282 0.004 +ATOM 20 CB ALA A 10 12.842 -8.404 -6.449 0.043 +TER +ATOM 21 CA ALA B 1 16.713 -12.239 -6.677 0.033 +ATOM 22 CB ALA B 1 16.130 -11.909 -7.008 0.046 +ATOM 23 CA ALA B 2 19.442 -14.726 -7.603 0.024 +ATOM 24 CB ALA B 2 19.976 -14.234 -7.264 0.015 +ATOM 25 CA ALA B 3 20.502 -18.222 -8.648 0.010 +ATOM 26 CB ALA B 3 19.959 -18.747 -8.903 0.021 +ATOM 27 CA ALA B 4 23.746 -19.896 -9.745 0.025 +ATOM 28 CB ALA B 4 24.394 -19.682 -9.492 0.060 +ATOM 29 CA ALA B 5 24.790 -23.462 -10.658 0.040 +ATOM 30 CB ALA B 5 24.821 -23.640 -11.392 0.006 +ATOM 31 CA ALA B 6 28.384 -23.555 -11.841 0.067 +ATOM 32 CB ALA B 6 28.812 -23.360 -11.309 0.034 +ATOM 33 CA ALA B 7 31.107 -26.138 -12.229 0.036 +ATOM 34 CB ALA B 7 30.861 -26.784 -11.775 0.134 +ATOM 35 CA ALA B 8 34.363 -26.678 -14.243 0.005 +ATOM 36 CB ALA B 8 34.606 -26.144 -13.723 0.049 +ATOM 37 CA ALA B 9 36.087 -30.004 -14.949 0.014 +ATOM 38 CB ALA B 9 35.778 -30.588 -15.170 0.114 +ATOM 39 CA ALA B 10 38.921 -31.531 -16.983 0.000 +ATOM 40 CB ALA B 10 39.322 -32.150 -17.376 0.132 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8987.43 ENERGY -3.07193E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 4.190 0.245 0.478 0.034 +ATOM 3 CA ALA A 2 3.857 -3.823 0.000 0.006 +ATOM 4 CB ALA A 2 3.453 -4.343 0.320 0.061 +ATOM 5 CA ALA A 3 4.291 -3.834 -3.735 0.018 +ATOM 6 CB ALA A 3 3.808 -3.573 -4.237 0.034 +ATOM 7 CA ALA A 4 7.479 -1.789 -3.520 0.006 +ATOM 8 CB ALA A 4 7.809 -1.146 -3.390 0.015 +ATOM 9 CA ALA A 5 8.813 -4.452 -1.180 0.012 +ATOM 10 CB ALA A 5 8.370 -4.446 -0.556 0.039 +ATOM 11 CA ALA A 6 7.652 -7.102 -3.680 0.008 +ATOM 12 CB ALA A 6 6.958 -7.224 -3.671 0.036 +ATOM 13 CA ALA A 7 9.233 -4.981 -6.452 0.001 +ATOM 14 CB ALA A 7 9.373 -4.374 -6.947 0.019 +ATOM 15 CA ALA A 8 12.346 -4.479 -4.277 0.032 +ATOM 16 CB ALA A 8 12.314 -4.144 -3.605 0.025 +ATOM 17 CA ALA A 9 12.711 -8.218 -3.716 0.003 +ATOM 18 CB ALA A 9 12.143 -8.643 -3.537 0.024 +ATOM 19 CA ALA A 10 13.794 -8.802 -7.306 0.056 +ATOM 20 CB ALA A 10 13.498 -8.277 -7.736 0.053 +TER +ATOM 21 CA ALA B 1 18.267 -13.880 -7.559 0.007 +ATOM 22 CB ALA B 1 17.825 -14.557 -7.547 0.058 +ATOM 23 CA ALA B 2 20.565 -15.387 -10.157 0.034 +ATOM 24 CB ALA B 2 21.047 -14.884 -9.806 0.034 +ATOM 25 CA ALA B 3 20.335 -19.080 -10.968 0.012 +ATOM 26 CB ALA B 3 19.666 -19.295 -11.284 0.030 +ATOM 27 CA ALA B 4 23.605 -19.461 -12.852 0.050 +ATOM 28 CB ALA B 4 24.090 -18.942 -12.876 0.023 +ATOM 29 CA ALA B 5 25.341 -22.741 -13.717 0.050 +ATOM 30 CB ALA B 5 25.231 -23.422 -14.128 0.068 +ATOM 31 CA ALA B 6 29.024 -22.089 -14.557 0.004 +ATOM 32 CB ALA B 6 29.673 -21.759 -14.207 0.069 +ATOM 33 CA ALA B 7 31.543 -24.942 -14.437 0.023 +ATOM 34 CB ALA B 7 31.242 -25.474 -14.018 0.071 +ATOM 35 CA ALA B 8 34.450 -26.321 -16.451 0.043 +ATOM 36 CB ALA B 8 35.181 -26.157 -16.215 0.010 +ATOM 37 CA ALA B 9 33.871 -29.477 -18.472 0.008 +ATOM 38 CB ALA B 9 33.496 -30.016 -18.844 0.269 +ATOM 39 CA ALA B 10 37.641 -29.816 -18.832 0.000 +ATOM 40 CB ALA B 10 37.941 -29.582 -18.188 0.127 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 8993.52 ENERGY -2.36642E+01 +HELIX 1 H1 ALA 1 ALA 10 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.022 +ATOM 2 CB ALA A 1 4.202 0.420 0.373 0.015 +ATOM 3 CA ALA A 2 3.850 -3.754 0.000 0.004 +ATOM 4 CB ALA A 2 3.614 -4.200 0.585 0.028 +ATOM 5 CA ALA A 3 3.508 -3.790 -3.770 0.009 +ATOM 6 CB ALA A 3 3.037 -3.376 -4.173 0.017 +ATOM 7 CA ALA A 4 6.901 -2.087 -3.978 0.005 +ATOM 8 CB ALA A 4 7.261 -1.445 -3.776 0.021 +ATOM 9 CA ALA A 5 8.017 -4.740 -1.434 0.028 +ATOM 10 CB ALA A 5 7.819 -4.911 -0.732 0.004 +ATOM 11 CA ALA A 6 7.436 -7.358 -4.117 0.014 +ATOM 12 CB ALA A 6 6.699 -7.472 -4.126 0.020 +ATOM 13 CA ALA A 7 9.095 -5.074 -6.662 0.007 +ATOM 14 CB ALA A 7 8.372 -4.855 -6.756 0.017 +ATOM 15 CA ALA A 8 12.148 -4.845 -4.357 0.017 +ATOM 16 CB ALA A 8 12.124 -4.529 -3.722 0.015 +ATOM 17 CA ALA A 9 12.086 -8.583 -3.833 0.010 +ATOM 18 CB ALA A 9 11.483 -8.945 -3.650 0.026 +ATOM 19 CA ALA A 10 13.467 -9.125 -7.336 0.046 +ATOM 20 CB ALA A 10 13.380 -8.439 -7.612 0.049 +TER +ATOM 21 CA ALA B 1 18.559 -14.526 -7.412 0.015 +ATOM 22 CB ALA B 1 17.913 -14.648 -7.153 0.011 +ATOM 23 CA ALA B 2 20.460 -16.003 -10.372 0.022 +ATOM 24 CB ALA B 2 21.159 -16.121 -10.683 0.004 +ATOM 25 CA ALA B 3 20.375 -19.667 -11.170 0.004 +ATOM 26 CB ALA B 3 19.977 -20.104 -11.677 0.003 +ATOM 27 CA ALA B 4 23.621 -19.944 -13.095 0.013 +ATOM 28 CB ALA B 4 23.857 -19.324 -13.280 0.148 +ATOM 29 CA ALA B 5 25.888 -22.979 -13.587 0.017 +ATOM 30 CB ALA B 5 25.438 -23.476 -13.889 0.059 +ATOM 31 CA ALA B 6 29.251 -21.745 -14.973 0.071 +ATOM 32 CB ALA B 6 29.457 -21.053 -14.912 0.091 +ATOM 33 CA ALA B 7 30.853 -24.982 -13.859 0.027 +ATOM 34 CB ALA B 7 30.473 -25.308 -13.326 0.136 +ATOM 35 CA ALA B 8 33.586 -26.969 -15.617 0.009 +ATOM 36 CB ALA B 8 34.399 -27.065 -15.502 0.080 +ATOM 37 CA ALA B 9 33.265 -30.171 -17.723 0.024 +ATOM 38 CB ALA B 9 32.507 -30.134 -18.074 0.053 +ATOM 39 CA ALA B 10 36.988 -30.306 -18.712 0.000 +ATOM 40 CB ALA B 10 36.755 -30.594 -19.442 0.087 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9001.39 ENERGY -1.87681E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.008 +ATOM 2 CB ALA A 1 4.272 0.180 0.494 0.039 +ATOM 3 CA ALA A 2 4.148 -3.809 0.000 0.004 +ATOM 4 CB ALA A 2 3.716 -4.283 0.346 0.063 +ATOM 5 CA ALA A 3 3.564 -4.017 -3.772 0.007 +ATOM 6 CB ALA A 3 3.061 -3.612 -4.169 0.018 +ATOM 7 CA ALA A 4 7.123 -2.848 -4.437 0.020 +ATOM 8 CB ALA A 4 7.440 -2.135 -4.326 0.011 +ATOM 9 CA ALA A 5 8.400 -4.953 -1.520 0.009 +ATOM 10 CB ALA A 5 8.086 -5.102 -0.862 0.045 +ATOM 11 CA ALA A 6 7.541 -8.070 -3.475 0.000 +ATOM 12 CB ALA A 6 6.855 -8.283 -3.449 0.073 +ATOM 13 CA ALA A 7 9.180 -6.589 -6.577 0.006 +ATOM 14 CB ALA A 7 9.262 -6.084 -7.103 0.052 +ATOM 15 CA ALA A 8 12.358 -5.977 -4.573 0.006 +ATOM 16 CB ALA A 8 12.419 -5.374 -4.045 0.002 +ATOM 17 CA ALA A 9 12.570 -9.601 -3.500 0.012 +ATOM 18 CB ALA A 9 12.076 -9.692 -3.002 0.020 +ATOM 19 CA ALA A 10 13.460 -10.805 -6.932 0.011 +ATOM 20 CB ALA A 10 13.131 -10.317 -7.438 0.007 +TER +ATOM 21 CA ALA B 1 18.709 -17.107 -5.872 0.016 +ATOM 22 CB ALA B 1 18.295 -17.653 -6.098 0.075 +ATOM 23 CA ALA B 2 21.372 -18.010 -8.426 0.017 +ATOM 24 CB ALA B 2 22.130 -17.934 -8.519 0.065 +ATOM 25 CA ALA B 3 21.030 -21.724 -9.273 0.035 +ATOM 26 CB ALA B 3 20.762 -22.111 -9.802 0.080 +ATOM 27 CA ALA B 4 24.192 -21.218 -11.287 0.048 +ATOM 28 CB ALA B 4 24.474 -20.537 -11.412 0.054 +ATOM 29 CA ALA B 5 26.773 -24.008 -11.609 0.018 +ATOM 30 CB ALA B 5 26.351 -24.533 -11.517 0.107 +ATOM 31 CA ALA B 6 30.208 -23.789 -13.285 0.011 +ATOM 32 CB ALA B 6 30.197 -23.048 -13.482 0.019 +ATOM 33 CA ALA B 7 31.141 -26.463 -10.665 0.050 +ATOM 34 CB ALA B 7 30.836 -26.899 -10.073 0.011 +ATOM 35 CA ALA B 8 33.213 -29.168 -12.157 0.016 +ATOM 36 CB ALA B 8 33.900 -29.179 -11.935 0.007 +ATOM 37 CA ALA B 9 32.784 -32.342 -14.037 0.068 +ATOM 38 CB ALA B 9 32.102 -32.492 -14.317 0.020 +ATOM 39 CA ALA B 10 36.191 -33.200 -15.332 0.000 +ATOM 40 CB ALA B 10 35.930 -33.690 -15.933 0.084 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9011.39 ENERGY -6.78788E+00 +HELIX 1 H1 ALA 1 ALA 9 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.184 0.553 0.290 0.031 +ATOM 3 CA ALA A 2 3.805 -3.748 0.000 0.009 +ATOM 4 CB ALA A 2 3.293 -4.166 0.334 0.012 +ATOM 5 CA ALA A 3 3.345 -3.867 -3.739 0.006 +ATOM 6 CB ALA A 3 2.747 -3.637 -4.110 0.044 +ATOM 7 CA ALA A 4 6.621 -2.006 -4.050 0.027 +ATOM 8 CB ALA A 4 6.783 -1.382 -3.715 0.023 +ATOM 9 CA ALA A 5 8.084 -4.402 -1.498 0.012 +ATOM 10 CB ALA A 5 8.226 -4.385 -0.728 0.014 +ATOM 11 CA ALA A 6 6.382 -7.276 -3.277 0.010 +ATOM 12 CB ALA A 6 5.777 -7.608 -3.660 0.005 +ATOM 13 CA ALA A 7 7.939 -5.883 -6.490 0.006 +ATOM 14 CB ALA A 7 8.103 -5.147 -6.593 0.003 +ATOM 15 CA ALA A 8 11.250 -5.890 -4.681 0.007 +ATOM 16 CB ALA A 8 11.215 -5.471 -4.057 0.038 +ATOM 17 CA ALA A 9 10.924 -9.557 -3.712 0.020 +ATOM 18 CB ALA A 9 10.148 -9.662 -3.500 0.011 +ATOM 19 CA ALA A 10 12.380 -10.825 -6.978 0.032 +ATOM 20 CB ALA A 10 12.579 -10.304 -7.429 0.010 +TER +ATOM 21 CA ALA B 1 17.153 -17.614 -5.990 0.017 +ATOM 22 CB ALA B 1 16.736 -18.157 -6.054 0.083 +ATOM 23 CA ALA B 2 20.179 -17.996 -8.203 0.021 +ATOM 24 CB ALA B 2 20.811 -17.960 -7.908 0.029 +ATOM 25 CA ALA B 3 21.128 -20.781 -10.509 0.020 +ATOM 26 CB ALA B 3 20.678 -21.424 -10.710 0.057 +ATOM 27 CA ALA B 4 23.664 -19.800 -13.108 0.006 +ATOM 28 CB ALA B 4 24.012 -19.200 -13.464 0.019 +ATOM 29 CA ALA B 5 26.604 -22.090 -12.151 0.047 +ATOM 30 CB ALA B 5 25.885 -22.497 -12.039 0.051 +ATOM 31 CA ALA B 6 30.000 -22.667 -13.916 0.047 +ATOM 32 CB ALA B 6 30.344 -22.038 -13.754 0.047 +ATOM 33 CA ALA B 7 31.358 -25.514 -11.887 0.006 +ATOM 34 CB ALA B 7 30.963 -26.099 -11.872 0.074 +ATOM 35 CA ALA B 8 33.032 -28.438 -13.670 0.014 +ATOM 36 CB ALA B 8 33.670 -28.355 -13.621 0.112 +ATOM 37 CA ALA B 9 31.424 -31.717 -14.627 0.021 +ATOM 38 CB ALA B 9 30.727 -31.544 -14.527 0.151 +ATOM 39 CA ALA B 10 32.933 -33.333 -17.718 0.000 +ATOM 40 CB ALA B 10 33.304 -33.803 -17.074 0.017 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9021.39 ENERGY -1.44927E+01 +HELIX 1 H1 ALA 2 ALA 9 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.019 +ATOM 2 CB ALA A 1 4.249 0.562 0.134 0.004 +ATOM 3 CA ALA A 2 3.955 -3.787 0.000 0.011 +ATOM 4 CB ALA A 2 3.410 -4.240 0.171 0.021 +ATOM 5 CA ALA A 3 3.959 -3.844 -3.872 0.029 +ATOM 6 CB ALA A 3 3.683 -3.335 -4.322 0.018 +ATOM 7 CA ALA A 4 7.607 -2.839 -4.139 0.006 +ATOM 8 CB ALA A 4 7.919 -2.250 -3.920 0.059 +ATOM 9 CA ALA A 5 8.573 -5.240 -1.445 0.009 +ATOM 10 CB ALA A 5 8.440 -4.994 -0.799 0.006 +ATOM 11 CA ALA A 6 6.695 -8.054 -3.202 0.014 +ATOM 12 CB ALA A 6 5.960 -8.001 -3.154 0.046 +ATOM 13 CA ALA A 7 8.159 -7.088 -6.580 0.007 +ATOM 14 CB ALA A 7 8.073 -6.421 -6.890 0.039 +ATOM 15 CA ALA A 8 11.621 -6.929 -5.080 0.016 +ATOM 16 CB ALA A 8 11.842 -6.455 -4.507 0.012 +ATOM 17 CA ALA A 9 11.038 -10.085 -3.069 0.014 +ATOM 18 CB ALA A 9 10.520 -9.974 -2.548 0.014 +ATOM 19 CA ALA A 10 11.783 -12.192 -6.121 0.044 +ATOM 20 CB ALA A 10 12.138 -12.005 -6.744 0.070 +TER +ATOM 21 CA ALA B 1 17.235 -18.845 -4.964 0.010 +ATOM 22 CB ALA B 1 16.708 -19.420 -4.790 0.012 +ATOM 23 CA ALA B 2 19.315 -18.701 -8.167 0.020 +ATOM 24 CB ALA B 2 19.641 -18.087 -8.137 0.091 +ATOM 25 CA ALA B 3 21.736 -21.521 -9.120 0.056 +ATOM 26 CB ALA B 3 21.618 -22.285 -9.259 0.011 +ATOM 27 CA ALA B 4 24.591 -20.853 -11.491 0.060 +ATOM 28 CB ALA B 4 25.252 -20.486 -11.585 0.023 +ATOM 29 CA ALA B 5 27.424 -23.195 -10.555 0.017 +ATOM 30 CB ALA B 5 26.988 -23.752 -10.243 0.058 +ATOM 31 CA ALA B 6 30.951 -23.495 -12.031 0.024 +ATOM 32 CB ALA B 6 31.209 -22.882 -12.420 0.005 +ATOM 33 CA ALA B 7 32.498 -26.846 -10.745 0.008 +ATOM 34 CB ALA B 7 32.735 -26.910 -9.961 0.052 +ATOM 35 CA ALA B 8 32.532 -30.002 -12.795 0.040 +ATOM 36 CB ALA B 8 33.044 -30.363 -13.004 0.084 +ATOM 37 CA ALA B 9 30.759 -33.352 -12.847 0.036 +ATOM 38 CB ALA B 9 30.148 -33.720 -13.280 0.103 +ATOM 39 CA ALA B 10 33.976 -35.424 -13.300 0.000 +ATOM 40 CB ALA B 10 34.117 -35.749 -12.589 0.066 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9028.76 ENERGY -2.35511E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.004 +ATOM 2 CB ALA A 1 4.477 0.172 0.218 0.065 +ATOM 3 CA ALA A 2 4.108 -3.775 0.000 0.005 +ATOM 4 CB ALA A 2 3.575 -4.238 0.375 0.008 +ATOM 5 CA ALA A 3 3.483 -3.892 -3.774 0.009 +ATOM 6 CB ALA A 3 3.144 -3.388 -4.145 0.026 +ATOM 7 CA ALA A 4 7.193 -3.454 -4.535 0.003 +ATOM 8 CB ALA A 4 7.565 -2.801 -4.525 0.009 +ATOM 9 CA ALA A 5 7.924 -5.531 -1.383 0.005 +ATOM 10 CB ALA A 5 7.536 -5.543 -0.756 0.004 +ATOM 11 CA ALA A 6 6.360 -8.562 -2.999 0.009 +ATOM 12 CB ALA A 6 5.651 -8.666 -3.026 0.029 +ATOM 13 CA ALA A 7 8.138 -7.624 -6.203 0.004 +ATOM 14 CB ALA A 7 8.035 -6.872 -6.490 0.028 +ATOM 15 CA ALA A 8 11.329 -7.430 -4.146 0.004 +ATOM 16 CB ALA A 8 11.489 -6.952 -3.620 0.041 +ATOM 17 CA ALA A 9 10.309 -10.737 -2.534 0.005 +ATOM 18 CB ALA A 9 9.711 -10.947 -2.180 0.017 +ATOM 19 CA ALA A 10 10.395 -12.674 -5.837 0.053 +ATOM 20 CB ALA A 10 10.527 -12.239 -6.469 0.050 +TER +ATOM 21 CA ALA B 1 16.620 -19.283 -5.129 0.001 +ATOM 22 CB ALA B 1 16.397 -19.915 -5.374 0.022 +ATOM 23 CA ALA B 2 18.753 -18.733 -8.235 0.012 +ATOM 24 CB ALA B 2 18.903 -18.088 -8.421 0.048 +ATOM 25 CA ALA B 3 21.790 -21.005 -8.128 0.020 +ATOM 26 CB ALA B 3 21.735 -21.665 -7.663 0.035 +ATOM 27 CA ALA B 4 25.026 -21.260 -10.038 0.043 +ATOM 28 CB ALA B 4 25.233 -20.706 -9.770 0.113 +ATOM 29 CA ALA B 5 27.131 -24.427 -10.444 0.003 +ATOM 30 CB ALA B 5 27.055 -25.048 -10.861 0.041 +ATOM 31 CA ALA B 6 30.588 -24.285 -11.957 0.006 +ATOM 32 CB ALA B 6 31.030 -23.677 -12.080 0.019 +ATOM 33 CA ALA B 7 31.443 -27.618 -10.529 0.009 +ATOM 34 CB ALA B 7 31.166 -27.438 -9.905 0.203 +ATOM 35 CA ALA B 8 32.166 -30.308 -13.148 0.043 +ATOM 36 CB ALA B 8 32.509 -30.459 -13.858 0.083 +ATOM 37 CA ALA B 9 30.902 -33.542 -11.679 0.069 +ATOM 38 CB ALA B 9 30.180 -33.651 -11.623 0.061 +ATOM 39 CA ALA B 10 33.395 -36.392 -11.808 0.000 +ATOM 40 CB ALA B 10 33.574 -36.974 -11.444 0.031 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9038.68 ENERGY -2.88392E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.025 +ATOM 2 CB ALA A 1 3.870 0.598 0.457 0.022 +ATOM 3 CA ALA A 2 3.983 -3.813 0.000 0.014 +ATOM 4 CB ALA A 2 3.456 -4.247 0.188 0.072 +ATOM 5 CA ALA A 3 3.773 -3.968 -3.777 0.012 +ATOM 6 CB ALA A 3 3.264 -3.683 -4.214 0.044 +ATOM 7 CA ALA A 4 7.400 -2.886 -4.103 0.029 +ATOM 8 CB ALA A 4 7.698 -2.289 -3.782 0.038 +ATOM 9 CA ALA A 5 8.412 -5.672 -1.768 0.056 +ATOM 10 CB ALA A 5 8.204 -5.828 -1.071 0.080 +ATOM 11 CA ALA A 6 6.244 -8.078 -3.786 0.036 +ATOM 12 CB ALA A 6 5.568 -7.742 -3.867 0.019 +ATOM 13 CA ALA A 7 8.279 -7.285 -6.892 0.005 +ATOM 14 CB ALA A 7 8.336 -6.638 -7.253 0.039 +ATOM 15 CA ALA A 8 11.379 -8.035 -4.811 0.027 +ATOM 16 CB ALA A 8 11.413 -7.575 -4.198 0.039 +ATOM 17 CA ALA A 9 9.820 -11.404 -3.983 0.046 +ATOM 18 CB ALA A 9 9.150 -11.517 -3.712 0.066 +ATOM 19 CA ALA A 10 9.047 -12.013 -7.682 0.011 +ATOM 20 CB ALA A 10 9.225 -11.557 -8.244 0.014 +TER +ATOM 21 CA ALA B 1 16.371 -18.134 -8.383 0.034 +ATOM 22 CB ALA B 1 16.493 -18.867 -8.573 0.056 +ATOM 23 CA ALA B 2 19.521 -16.741 -9.933 0.019 +ATOM 24 CB ALA B 2 20.009 -16.232 -9.757 0.028 +ATOM 25 CA ALA B 3 21.829 -19.620 -10.800 0.006 +ATOM 26 CB ALA B 3 21.392 -20.104 -11.282 0.075 +ATOM 27 CA ALA B 4 24.767 -18.848 -13.100 0.012 +ATOM 28 CB ALA B 4 24.781 -18.077 -12.967 0.013 +ATOM 29 CA ALA B 5 27.176 -21.812 -13.430 0.006 +ATOM 30 CB ALA B 5 26.957 -22.512 -13.533 0.109 +ATOM 31 CA ALA B 6 29.728 -22.383 -16.103 0.007 +ATOM 32 CB ALA B 6 30.178 -21.890 -16.375 0.080 +ATOM 33 CA ALA B 7 32.266 -25.273 -15.992 0.014 +ATOM 34 CB ALA B 7 32.038 -25.442 -15.348 0.029 +ATOM 35 CA ALA B 8 31.480 -28.796 -17.177 0.019 +ATOM 36 CB ALA B 8 31.768 -28.957 -17.861 0.059 +ATOM 37 CA ALA B 9 32.039 -32.446 -16.407 0.001 +ATOM 38 CB ALA B 9 31.446 -32.391 -15.910 0.036 +ATOM 39 CA ALA B 10 33.242 -33.933 -19.650 0.000 +ATOM 40 CB ALA B 10 33.336 -33.436 -20.249 0.055 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9047.64 ENERGY -3.10939E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.023 +ATOM 2 CB ALA A 1 4.416 -0.010 0.425 0.141 +ATOM 3 CA ALA A 2 3.833 -3.791 0.000 0.007 +ATOM 4 CB ALA A 2 3.224 -4.217 0.049 0.024 +ATOM 5 CA ALA A 3 4.775 -3.792 -3.698 0.013 +ATOM 6 CB ALA A 3 4.737 -3.180 -4.133 0.047 +ATOM 7 CA ALA A 4 8.481 -3.271 -3.002 0.008 +ATOM 8 CB ALA A 4 8.736 -2.669 -2.650 0.052 +ATOM 9 CA ALA A 5 8.334 -6.035 -0.387 0.030 +ATOM 10 CB ALA A 5 7.949 -6.053 0.285 0.051 +ATOM 11 CA ALA A 6 6.607 -8.236 -2.891 0.009 +ATOM 12 CB ALA A 6 5.970 -8.639 -2.902 0.005 +ATOM 13 CA ALA A 7 8.731 -6.803 -5.613 0.013 +ATOM 14 CB ALA A 7 8.927 -6.035 -5.715 0.030 +ATOM 15 CA ALA A 8 11.786 -8.392 -3.991 0.015 +ATOM 16 CB ALA A 8 12.272 -8.024 -3.570 0.016 +ATOM 17 CA ALA A 9 9.711 -11.454 -3.114 0.005 +ATOM 18 CB ALA A 9 9.099 -11.456 -2.754 0.063 +ATOM 19 CA ALA A 10 9.833 -12.658 -6.780 0.005 +ATOM 20 CB ALA A 10 9.758 -12.305 -7.419 0.007 +TER +ATOM 21 CA ALA B 1 16.593 -19.213 -6.285 0.023 +ATOM 22 CB ALA B 1 16.568 -19.921 -6.505 0.041 +ATOM 23 CA ALA B 2 19.289 -18.229 -8.756 0.033 +ATOM 24 CB ALA B 2 19.257 -17.508 -8.988 0.053 +ATOM 25 CA ALA B 3 22.605 -20.159 -9.155 0.020 +ATOM 26 CB ALA B 3 22.760 -20.874 -9.004 0.010 +ATOM 27 CA ALA B 4 25.507 -20.073 -11.591 0.005 +ATOM 28 CB ALA B 4 25.688 -19.428 -11.736 0.015 +ATOM 29 CA ALA B 5 27.726 -23.148 -12.122 0.011 +ATOM 30 CB ALA B 5 27.324 -23.706 -11.825 0.033 +ATOM 31 CA ALA B 6 30.227 -22.500 -14.888 0.006 +ATOM 32 CB ALA B 6 30.845 -22.205 -15.237 0.039 +ATOM 33 CA ALA B 7 31.704 -25.962 -14.304 0.096 +ATOM 34 CB ALA B 7 31.169 -25.951 -13.702 0.043 +ATOM 35 CA ALA B 8 31.832 -29.117 -16.489 0.001 +ATOM 36 CB ALA B 8 32.037 -28.832 -17.119 0.065 +ATOM 37 CA ALA B 9 32.038 -32.686 -15.371 0.055 +ATOM 38 CB ALA B 9 31.344 -32.659 -15.623 0.317 +ATOM 39 CA ALA B 10 35.122 -34.899 -14.976 0.000 +ATOM 40 CB ALA B 10 35.745 -35.082 -14.658 0.323 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9057.64 ENERGY -2.45168E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.052 +ATOM 2 CB ALA A 1 4.276 0.056 0.560 0.057 +ATOM 3 CA ALA A 2 3.672 -3.783 0.000 0.012 +ATOM 4 CB ALA A 2 2.993 -4.189 -0.029 0.033 +ATOM 5 CA ALA A 3 4.500 -3.804 -3.673 0.022 +ATOM 6 CB ALA A 3 4.303 -3.331 -4.216 0.005 +ATOM 7 CA ALA A 4 8.172 -3.529 -2.651 0.001 +ATOM 8 CB ALA A 4 8.483 -2.883 -2.484 0.018 +ATOM 9 CA ALA A 5 7.516 -6.510 -0.336 0.011 +ATOM 10 CB ALA A 5 7.117 -6.293 0.289 0.043 +ATOM 11 CA ALA A 6 5.777 -8.229 -3.206 0.005 +ATOM 12 CB ALA A 6 5.128 -8.046 -3.515 0.007 +ATOM 13 CA ALA A 7 8.865 -7.636 -5.295 0.020 +ATOM 14 CB ALA A 7 9.099 -7.034 -5.658 0.016 +ATOM 15 CA ALA A 8 11.105 -8.745 -2.497 0.012 +ATOM 16 CB ALA A 8 11.029 -8.540 -1.762 0.010 +ATOM 17 CA ALA A 9 9.048 -11.882 -2.082 0.032 +ATOM 18 CB ALA A 9 8.381 -11.765 -1.793 0.104 +ATOM 19 CA ALA A 10 9.649 -12.893 -5.704 0.043 +ATOM 20 CB ALA A 10 9.912 -12.428 -6.229 0.024 +TER +ATOM 21 CA ALA B 1 16.748 -19.139 -3.435 0.009 +ATOM 22 CB ALA B 1 16.426 -19.857 -3.449 0.049 +ATOM 23 CA ALA B 2 19.029 -19.626 -6.499 0.026 +ATOM 24 CB ALA B 2 19.389 -19.050 -6.780 0.080 +ATOM 25 CA ALA B 3 21.778 -22.085 -7.196 0.016 +ATOM 26 CB ALA B 3 21.521 -22.838 -7.304 0.020 +ATOM 27 CA ALA B 4 24.383 -21.573 -9.985 0.005 +ATOM 28 CB ALA B 4 24.312 -20.830 -9.867 0.036 +ATOM 29 CA ALA B 5 27.071 -24.132 -10.814 0.040 +ATOM 30 CB ALA B 5 26.511 -24.531 -10.846 0.020 +ATOM 31 CA ALA B 6 30.148 -24.508 -13.078 0.083 +ATOM 32 CB ALA B 6 30.813 -24.136 -13.172 0.204 +ATOM 33 CA ALA B 7 30.454 -28.239 -12.342 0.042 +ATOM 34 CB ALA B 7 29.900 -28.498 -12.005 0.111 +ATOM 35 CA ALA B 8 32.212 -30.604 -14.699 0.039 +ATOM 36 CB ALA B 8 32.989 -30.442 -14.491 0.025 +ATOM 37 CA ALA B 9 32.126 -33.798 -12.614 0.023 +ATOM 38 CB ALA B 9 32.340 -34.437 -13.051 0.135 +ATOM 39 CA ALA B 10 34.212 -32.717 -9.601 0.000 +ATOM 40 CB ALA B 10 34.885 -32.418 -9.612 0.069 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9067.55 ENERGY -2.35352E+01 +HELIX 1 H1 ALA 3 ALA 10 1 7 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.014 +ATOM 2 CB ALA A 1 4.152 0.303 0.599 0.043 +ATOM 3 CA ALA A 2 4.113 -3.765 0.000 0.011 +ATOM 4 CB ALA A 2 3.565 -4.238 -0.227 0.060 +ATOM 5 CA ALA A 3 5.690 -3.656 -3.435 0.005 +ATOM 6 CB ALA A 3 5.486 -3.291 -4.006 0.009 +ATOM 7 CA ALA A 4 9.267 -4.092 -2.103 0.012 +ATOM 8 CB ALA A 4 9.750 -3.578 -2.094 0.040 +ATOM 9 CA ALA A 5 8.114 -7.018 0.094 0.005 +ATOM 10 CB ALA A 5 7.578 -6.907 0.610 0.011 +ATOM 11 CA ALA A 6 6.726 -8.790 -2.962 0.005 +ATOM 12 CB ALA A 6 6.077 -8.578 -3.198 0.034 +ATOM 13 CA ALA A 7 10.092 -8.449 -4.751 0.011 +ATOM 14 CB ALA A 7 10.344 -7.843 -5.023 0.004 +ATOM 15 CA ALA A 8 11.901 -9.454 -1.567 0.007 +ATOM 16 CB ALA A 8 11.843 -9.053 -0.955 0.017 +ATOM 17 CA ALA A 9 9.481 -12.308 -1.063 0.022 +ATOM 18 CB ALA A 9 8.729 -12.207 -1.164 0.017 +ATOM 19 CA ALA A 10 11.075 -14.102 -3.956 0.025 +ATOM 20 CB ALA A 10 10.966 -13.752 -4.586 0.080 +TER +ATOM 21 CA ALA B 1 17.863 -20.108 -1.334 0.027 +ATOM 22 CB ALA B 1 17.437 -20.715 -1.035 0.015 +ATOM 23 CA ALA B 2 20.439 -20.108 -4.113 0.007 +ATOM 24 CB ALA B 2 20.898 -19.559 -4.077 0.018 +ATOM 25 CA ALA B 3 22.460 -23.177 -5.048 0.001 +ATOM 26 CB ALA B 3 21.848 -23.604 -5.205 0.014 +ATOM 27 CA ALA B 4 25.160 -23.022 -7.665 0.037 +ATOM 28 CB ALA B 4 25.712 -22.583 -7.445 0.038 +ATOM 29 CA ALA B 5 26.625 -26.398 -8.834 0.091 +ATOM 30 CB ALA B 5 25.964 -26.604 -9.036 0.050 +ATOM 31 CA ALA B 6 29.927 -26.510 -10.527 0.056 +ATOM 32 CB ALA B 6 30.373 -26.161 -10.013 0.079 +ATOM 33 CA ALA B 7 29.890 -30.264 -11.233 0.014 +ATOM 34 CB ALA B 7 29.440 -30.170 -11.860 0.077 +ATOM 35 CA ALA B 8 33.271 -31.976 -11.416 0.040 +ATOM 36 CB ALA B 8 33.556 -31.492 -11.960 0.048 +ATOM 37 CA ALA B 9 34.975 -33.605 -8.461 0.064 +ATOM 38 CB ALA B 9 34.701 -34.374 -8.569 0.076 +ATOM 39 CA ALA B 10 37.270 -32.756 -5.641 0.000 +ATOM 40 CB ALA B 10 36.753 -32.968 -5.135 0.024 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9073.92 ENERGY -2.44302E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.289 0.486 0.312 0.008 +ATOM 3 CA ALA A 2 3.924 -3.764 0.000 0.003 +ATOM 4 CB ALA A 2 3.509 -4.388 0.103 0.007 +ATOM 5 CA ALA A 3 5.617 -3.734 -3.398 0.002 +ATOM 6 CB ALA A 3 5.577 -3.136 -3.843 0.013 +ATOM 7 CA ALA A 4 8.987 -3.699 -1.750 0.020 +ATOM 8 CB ALA A 4 8.999 -3.320 -1.113 0.011 +ATOM 9 CA ALA A 5 7.625 -6.455 0.444 0.012 +ATOM 10 CB ALA A 5 7.007 -6.367 0.818 0.054 +ATOM 11 CA ALA A 6 6.461 -8.324 -2.670 0.009 +ATOM 12 CB ALA A 6 5.927 -8.055 -3.172 0.024 +ATOM 13 CA ALA A 7 9.842 -7.837 -4.224 0.005 +ATOM 14 CB ALA A 7 10.141 -7.145 -4.336 0.024 +ATOM 15 CA ALA A 8 11.446 -9.252 -1.137 0.003 +ATOM 16 CB ALA A 8 11.492 -8.911 -0.480 0.027 +ATOM 17 CA ALA A 9 8.985 -12.091 -0.850 0.012 +ATOM 18 CB ALA A 9 8.243 -12.153 -1.093 0.037 +ATOM 19 CA ALA A 10 10.689 -14.250 -3.486 0.030 +ATOM 20 CB ALA A 10 11.043 -14.157 -4.124 0.033 +TER +ATOM 21 CA ALA B 1 17.028 -19.139 -0.973 0.044 +ATOM 22 CB ALA B 1 16.939 -19.771 -1.317 0.078 +ATOM 23 CA ALA B 2 20.083 -19.626 -3.219 0.007 +ATOM 24 CB ALA B 2 20.634 -19.104 -3.136 0.054 +ATOM 25 CA ALA B 3 21.820 -22.739 -4.539 0.016 +ATOM 26 CB ALA B 3 21.398 -22.967 -5.082 0.027 +ATOM 27 CA ALA B 4 24.919 -22.825 -6.722 0.016 +ATOM 28 CB ALA B 4 25.527 -22.654 -6.490 0.013 +ATOM 29 CA ALA B 5 25.465 -26.219 -8.364 0.028 +ATOM 30 CB ALA B 5 24.830 -26.240 -8.760 0.035 +ATOM 31 CA ALA B 6 28.511 -27.569 -10.260 0.063 +ATOM 32 CB ALA B 6 29.048 -27.320 -9.804 0.094 +ATOM 33 CA ALA B 7 29.910 -30.752 -11.643 0.029 +ATOM 34 CB ALA B 7 29.719 -31.064 -12.327 0.092 +ATOM 35 CA ALA B 8 33.554 -31.056 -10.386 0.003 +ATOM 36 CB ALA B 8 34.222 -30.769 -10.188 0.075 +ATOM 37 CA ALA B 9 35.274 -33.327 -7.809 0.029 +ATOM 38 CB ALA B 9 34.973 -33.976 -8.045 0.138 +ATOM 39 CA ALA B 10 37.991 -32.658 -5.347 0.000 +ATOM 40 CB ALA B 10 37.958 -32.180 -5.911 0.353 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9083.92 ENERGY -2.60803E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.020 +ATOM 2 CB ALA A 1 4.185 0.156 0.656 0.011 +ATOM 3 CA ALA A 2 3.911 -3.755 0.000 0.019 +ATOM 4 CB ALA A 2 3.699 -4.457 -0.055 0.018 +ATOM 5 CA ALA A 3 5.952 -3.444 -3.163 0.000 +ATOM 6 CB ALA A 3 5.984 -2.832 -3.585 0.023 +ATOM 7 CA ALA A 4 9.093 -3.674 -1.010 0.001 +ATOM 8 CB ALA A 4 9.280 -3.251 -0.436 0.018 +ATOM 9 CA ALA A 5 7.524 -6.632 0.787 0.008 +ATOM 10 CB ALA A 5 7.042 -6.324 1.188 0.066 +ATOM 11 CA ALA A 6 6.356 -8.023 -2.577 0.001 +ATOM 12 CB ALA A 6 5.965 -7.635 -3.022 0.004 +ATOM 13 CA ALA A 7 9.927 -7.761 -3.850 0.002 +ATOM 14 CB ALA A 7 9.878 -7.006 -3.970 0.019 +ATOM 15 CA ALA A 8 11.259 -9.250 -0.629 0.005 +ATOM 16 CB ALA A 8 11.141 -8.980 0.034 0.009 +ATOM 17 CA ALA A 9 9.222 -12.426 -1.103 0.011 +ATOM 18 CB ALA A 9 8.710 -11.917 -1.118 0.009 +ATOM 19 CA ALA A 10 11.896 -13.863 -3.465 0.004 +ATOM 20 CB ALA A 10 12.273 -13.658 -4.071 0.067 +TER +ATOM 21 CA ALA B 1 17.107 -17.852 -2.354 0.036 +ATOM 22 CB ALA B 1 16.832 -18.246 -2.832 0.048 +ATOM 23 CA ALA B 2 20.513 -18.880 -3.783 0.001 +ATOM 24 CB ALA B 2 21.151 -18.839 -3.417 0.003 +ATOM 25 CA ALA B 3 21.161 -21.960 -5.949 0.018 +ATOM 26 CB ALA B 3 20.606 -21.927 -6.439 0.103 +ATOM 27 CA ALA B 4 24.162 -23.617 -7.609 0.005 +ATOM 28 CB ALA B 4 24.827 -23.452 -7.370 0.029 +ATOM 29 CA ALA B 5 25.410 -26.820 -9.269 0.041 +ATOM 30 CB ALA B 5 25.211 -27.313 -9.787 0.048 +ATOM 31 CA ALA B 6 28.566 -26.765 -11.437 0.031 +ATOM 32 CB ALA B 6 28.944 -26.280 -11.035 0.167 +ATOM 33 CA ALA B 7 29.970 -30.256 -12.082 0.045 +ATOM 34 CB ALA B 7 29.748 -30.775 -12.686 0.121 +ATOM 35 CA ALA B 8 33.451 -29.549 -10.670 0.019 +ATOM 36 CB ALA B 8 33.681 -29.029 -10.229 0.030 +ATOM 37 CA ALA B 9 35.853 -31.938 -8.955 0.137 +ATOM 38 CB ALA B 9 35.720 -32.280 -9.542 0.070 +ATOM 39 CA ALA B 10 39.390 -32.089 -10.404 0.000 +ATOM 40 CB ALA B 10 39.536 -32.371 -11.041 0.237 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9091.77 ENERGY -2.64077E+01 +HELIX 1 H1 ALA 3 ALA 9 1 6 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.003 +ATOM 2 CB ALA A 1 4.062 0.466 0.586 0.013 +ATOM 3 CA ALA A 2 4.022 -3.774 0.000 0.000 +ATOM 4 CB ALA A 2 3.547 -4.382 0.024 0.050 +ATOM 5 CA ALA A 3 6.330 -3.743 -2.989 0.007 +ATOM 6 CB ALA A 3 6.678 -3.406 -3.518 0.023 +ATOM 7 CA ALA A 4 9.402 -4.296 -0.784 0.001 +ATOM 8 CB ALA A 4 9.782 -3.804 -0.368 0.046 +ATOM 9 CA ALA A 5 7.435 -6.688 1.349 0.003 +ATOM 10 CB ALA A 5 6.719 -6.559 1.543 0.002 +ATOM 11 CA ALA A 6 6.822 -8.815 -1.746 0.022 +ATOM 12 CB ALA A 6 6.399 -8.610 -2.324 0.002 +ATOM 13 CA ALA A 7 10.456 -8.264 -2.893 0.007 +ATOM 14 CB ALA A 7 10.811 -7.723 -3.162 0.023 +ATOM 15 CA ALA A 8 11.763 -9.168 0.588 0.011 +ATOM 16 CB ALA A 8 11.545 -8.888 1.254 0.002 +ATOM 17 CA ALA A 9 9.918 -12.525 0.249 0.008 +ATOM 18 CB ALA A 9 9.297 -12.605 -0.165 0.043 +ATOM 19 CA ALA A 10 12.855 -14.044 -1.655 0.021 +ATOM 20 CB ALA A 10 13.007 -13.664 -2.271 0.018 +TER +ATOM 21 CA ALA B 1 17.579 -18.357 -2.011 0.051 +ATOM 22 CB ALA B 1 17.152 -18.541 -2.627 0.003 +ATOM 23 CA ALA B 2 21.099 -19.547 -2.966 0.004 +ATOM 24 CB ALA B 2 21.814 -19.545 -2.769 0.073 +ATOM 25 CA ALA B 3 20.973 -23.215 -3.892 0.009 +ATOM 26 CB ALA B 3 20.294 -23.427 -4.158 0.011 +ATOM 27 CA ALA B 4 24.289 -24.137 -5.408 0.010 +ATOM 28 CB ALA B 4 24.748 -23.669 -5.113 0.000 +ATOM 29 CA ALA B 5 24.219 -27.738 -6.687 0.071 +ATOM 30 CB ALA B 5 23.562 -28.075 -6.911 0.018 +ATOM 31 CA ALA B 6 27.568 -28.222 -8.408 0.129 +ATOM 32 CB ALA B 6 28.123 -27.653 -8.595 0.066 +ATOM 33 CA ALA B 7 30.780 -30.165 -7.704 0.101 +ATOM 34 CB ALA B 7 30.579 -30.842 -7.711 0.121 +ATOM 35 CA ALA B 8 34.568 -29.981 -7.724 0.045 +ATOM 36 CB ALA B 8 34.704 -29.312 -7.566 0.257 +ATOM 37 CA ALA B 9 37.291 -32.613 -6.860 0.058 +ATOM 38 CB ALA B 9 36.923 -33.321 -6.990 0.033 +ATOM 39 CA ALA B 10 39.612 -33.433 -9.787 0.000 +ATOM 40 CB ALA B 10 40.067 -34.021 -9.815 0.030 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9101.77 ENERGY -2.58994E+01 +HELIX 1 H1 ALA 3 D 11 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.015 +ATOM 2 CB ALA A 1 4.364 0.052 0.477 0.007 +ATOM 3 CA ALA A 2 3.762 -3.809 0.000 0.003 +ATOM 4 CB ALA A 2 3.355 -4.434 -0.050 0.016 +ATOM 5 CA ALA A 3 6.193 -4.026 -2.987 0.005 +ATOM 6 CB ALA A 3 6.332 -3.525 -3.493 0.017 +ATOM 7 CA ALA A 4 9.197 -3.916 -0.722 0.002 +ATOM 8 CB ALA A 4 9.241 -3.442 -0.158 0.017 +ATOM 9 CA ALA A 5 8.049 -7.103 1.033 0.019 +ATOM 10 CB ALA A 5 7.349 -7.195 1.254 0.008 +ATOM 11 CA ALA A 6 7.673 -8.784 -2.347 0.016 +ATOM 12 CB ALA A 6 7.339 -8.590 -2.953 0.013 +ATOM 13 CA ALA A 7 11.291 -7.908 -2.954 0.003 +ATOM 14 CB ALA A 7 11.469 -7.310 -3.320 0.020 +ATOM 15 CA ALA A 8 12.140 -9.129 0.588 0.010 +ATOM 16 CB ALA A 8 11.769 -8.892 1.174 0.023 +ATOM 17 CA ALA A 9 10.640 -12.494 -0.250 0.005 +ATOM 18 CB ALA A 9 10.009 -12.584 -0.606 0.033 +ATOM 19 CA ALA A 10 12.750 -12.654 -3.404 0.012 +ATOM 20 CB ALA A 10 12.789 -12.164 -3.936 0.054 +TER +ATOM 21 CA ALA B 1 16.880 -17.530 -3.386 0.025 +ATOM 22 CB ALA B 1 16.353 -17.925 -3.639 0.033 +ATOM 23 CA ALA B 2 20.054 -18.549 -5.261 0.036 +ATOM 24 CB ALA B 2 20.514 -18.388 -4.755 0.008 +ATOM 25 CA ALA B 3 20.899 -21.905 -6.944 0.010 +ATOM 26 CB ALA B 3 20.390 -22.032 -7.494 0.043 +ATOM 27 CA ALA B 4 23.886 -23.699 -8.346 0.075 +ATOM 28 CB ALA B 4 24.391 -23.285 -8.008 0.003 +ATOM 29 CA ALA B 5 24.891 -27.160 -9.476 0.010 +ATOM 30 CB ALA B 5 24.406 -27.793 -9.668 0.083 +ATOM 31 CA ALA B 6 28.341 -27.860 -10.917 0.028 +ATOM 32 CB ALA B 6 28.793 -27.782 -11.437 0.101 +ATOM 33 CA ALA B 7 31.595 -28.297 -9.035 0.033 +ATOM 34 CB ALA B 7 31.784 -28.749 -8.495 0.032 +ATOM 35 CA ALA B 8 34.511 -28.483 -11.379 0.019 +ATOM 36 CB ALA B 8 35.196 -28.528 -11.173 0.021 +ATOM 37 CA ALA B 9 36.188 -31.560 -12.887 0.078 +ATOM 38 CB ALA B 9 35.506 -31.890 -13.084 0.273 +ATOM 39 CA ALA B 10 39.473 -29.532 -12.798 0.000 +ATOM 40 CB ALA B 10 39.154 -29.207 -13.450 0.083 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9111.77 ENERGY -3.46942E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.011 +ATOM 2 CB ALA A 1 4.310 0.259 0.476 0.004 +ATOM 3 CA ALA A 2 3.717 -3.814 0.000 0.016 +ATOM 4 CB ALA A 2 3.122 -4.210 -0.194 0.055 +ATOM 5 CA ALA A 3 6.449 -3.983 -2.672 0.012 +ATOM 6 CB ALA A 3 6.544 -3.486 -3.197 0.009 +ATOM 7 CA ALA A 4 9.130 -3.111 -0.149 0.002 +ATOM 8 CB ALA A 4 9.094 -2.547 0.311 0.014 +ATOM 9 CA ALA A 5 8.074 -6.059 1.933 0.003 +ATOM 10 CB ALA A 5 7.365 -6.174 2.188 0.004 +ATOM 11 CA ALA A 6 8.001 -8.134 -1.194 0.003 +ATOM 12 CB ALA A 6 7.478 -8.151 -1.710 0.033 +ATOM 13 CA ALA A 7 11.298 -6.605 -2.260 0.002 +ATOM 14 CB ALA A 7 11.401 -5.907 -2.223 0.010 +ATOM 15 CA ALA A 8 12.948 -7.941 0.844 0.007 +ATOM 16 CB ALA A 8 13.152 -7.583 1.464 0.050 +ATOM 17 CA ALA A 9 10.993 -11.197 0.476 0.002 +ATOM 18 CB ALA A 9 10.250 -11.115 0.405 0.058 +ATOM 19 CA ALA A 10 12.462 -11.711 -2.978 0.003 +ATOM 20 CB ALA A 10 12.363 -11.237 -3.519 0.012 +TER +ATOM 21 CA ALA B 1 16.637 -16.998 -2.950 0.007 +ATOM 22 CB ALA B 1 16.092 -17.577 -3.170 0.046 +ATOM 23 CA ALA B 2 19.646 -18.502 -4.798 0.054 +ATOM 24 CB ALA B 2 20.314 -18.200 -4.676 0.015 +ATOM 25 CA ALA B 3 20.622 -22.142 -5.313 0.028 +ATOM 26 CB ALA B 3 20.171 -22.686 -5.310 0.038 +ATOM 27 CA ALA B 4 24.006 -22.587 -6.945 0.010 +ATOM 28 CB ALA B 4 24.627 -22.329 -6.606 0.052 +ATOM 29 CA ALA B 5 24.458 -26.386 -7.152 0.028 +ATOM 30 CB ALA B 5 23.808 -26.691 -7.387 0.057 +ATOM 31 CA ALA B 6 27.894 -26.798 -8.885 0.016 +ATOM 32 CB ALA B 6 28.108 -26.265 -9.385 0.047 +ATOM 33 CA ALA B 7 30.971 -28.515 -7.652 0.011 +ATOM 34 CB ALA B 7 30.979 -29.210 -7.653 0.169 +ATOM 35 CA ALA B 8 34.456 -27.422 -8.743 0.046 +ATOM 36 CB ALA B 8 35.077 -27.453 -8.484 0.005 +ATOM 37 CA ALA B 9 35.933 -29.271 -11.653 0.096 +ATOM 38 CB ALA B 9 35.897 -29.431 -12.386 0.210 +ATOM 39 CA ALA B 10 39.089 -29.053 -13.684 0.000 +ATOM 40 CB ALA B 10 39.529 -29.512 -14.057 0.333 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9121.77 ENERGY -3.19604E+01 +HELIX 1 H1 ALA 2 ALA 10 1 8 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.021 +ATOM 2 CB ALA A 1 4.190 0.285 0.573 0.052 +ATOM 3 CA ALA A 2 3.788 -3.820 0.000 0.006 +ATOM 4 CB ALA A 2 3.157 -4.251 -0.144 0.024 +ATOM 5 CA ALA A 3 6.179 -3.946 -2.911 0.011 +ATOM 6 CB ALA A 3 6.103 -3.556 -3.483 0.024 +ATOM 7 CA ALA A 4 8.944 -2.330 -0.911 0.031 +ATOM 8 CB ALA A 4 9.152 -1.652 -0.750 0.003 +ATOM 9 CA ALA A 5 8.410 -4.754 1.932 0.006 +ATOM 10 CB ALA A 5 7.789 -4.798 2.374 0.002 +ATOM 11 CA ALA A 6 7.837 -7.508 -0.612 0.008 +ATOM 12 CB ALA A 6 7.286 -7.495 -1.136 0.044 +ATOM 13 CA ALA A 7 11.096 -6.515 -2.308 0.003 +ATOM 14 CB ALA A 7 11.225 -5.849 -2.531 0.013 +ATOM 15 CA ALA A 8 12.964 -6.659 0.965 0.004 +ATOM 16 CB ALA A 8 12.774 -6.308 1.593 0.031 +ATOM 17 CA ALA A 9 11.675 -10.202 1.478 0.006 +ATOM 18 CB ALA A 9 10.974 -10.015 1.646 0.032 +ATOM 19 CA ALA A 10 12.721 -11.138 -2.025 0.001 +ATOM 20 CB ALA A 10 12.650 -10.711 -2.624 0.025 +TER +ATOM 21 CA ALA B 1 16.192 -16.486 -1.136 0.043 +ATOM 22 CB ALA B 1 15.742 -16.982 -1.337 0.034 +ATOM 23 CA ALA B 2 19.453 -18.194 -1.930 0.002 +ATOM 24 CB ALA B 2 19.998 -17.823 -1.586 0.059 +ATOM 25 CA ALA B 3 19.967 -21.999 -1.620 0.031 +ATOM 26 CB ALA B 3 19.361 -22.397 -1.687 0.028 +ATOM 27 CA ALA B 4 23.408 -23.390 -2.742 0.015 +ATOM 28 CB ALA B 4 23.907 -22.837 -2.858 0.128 +ATOM 29 CA ALA B 5 24.954 -26.741 -2.120 0.023 +ATOM 30 CB ALA B 5 24.725 -27.426 -1.856 0.037 +ATOM 31 CA ALA B 6 27.601 -26.067 -4.786 0.020 +ATOM 32 CB ALA B 6 27.907 -25.405 -4.934 0.049 +ATOM 33 CA ALA B 7 30.443 -28.570 -4.789 0.017 +ATOM 34 CB ALA B 7 30.444 -29.264 -4.928 0.172 +ATOM 35 CA ALA B 8 34.275 -28.141 -5.054 0.030 +ATOM 36 CB ALA B 8 34.485 -28.393 -4.446 0.057 +ATOM 37 CA ALA B 9 35.686 -30.407 -7.756 0.161 +ATOM 38 CB ALA B 9 34.932 -30.394 -7.847 0.413 +ATOM 39 CA ALA B 10 38.848 -29.002 -9.347 0.000 +ATOM 40 CB ALA B 10 38.968 -28.469 -8.769 0.123 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL +REMARK time 9131.77 ENERGY -2.88498E+01 +HELIX 1 H1 ALA 2 D 11 1 9 +ATOM 1 CA ALA A 1 3.800 0.000 0.000 0.013 +ATOM 2 CB ALA A 1 4.408 0.089 0.470 0.067 +ATOM 3 CA ALA A 2 3.897 -3.817 0.000 0.008 +ATOM 4 CB ALA A 2 3.340 -4.308 0.058 0.012 +ATOM 5 CA ALA A 3 5.213 -3.974 -3.560 0.032 +ATOM 6 CB ALA A 3 4.949 -3.547 -4.099 0.080 +ATOM 7 CA ALA A 4 8.565 -2.682 -2.434 0.020 +ATOM 8 CB ALA A 4 8.661 -2.067 -2.101 0.179 +ATOM 9 CA ALA A 5 8.451 -5.291 0.318 0.031 +ATOM 10 CB ALA A 5 7.886 -5.391 0.784 0.079 +ATOM 11 CA ALA A 6 8.029 -8.037 -2.273 0.028 +ATOM 12 CB ALA A 6 7.429 -8.141 -2.666 0.024 +ATOM 13 CA ALA A 7 11.019 -6.680 -4.209 0.008 +ATOM 14 CB ALA A 7 11.065 -6.025 -4.483 0.140 +ATOM 15 CA ALA A 8 12.866 -6.408 -0.855 0.004 +ATOM 16 CB ALA A 8 12.723 -5.887 -0.318 0.088 +ATOM 17 CA ALA A 9 11.606 -9.864 0.088 0.042 +ATOM 18 CB ALA A 9 10.879 -10.087 0.004 0.028 +ATOM 19 CA ALA A 10 13.275 -11.469 -2.893 0.035 +ATOM 20 CB ALA A 10 13.223 -11.279 -3.603 0.020 +TER +ATOM 21 CA ALA B 1 15.214 -16.556 -1.835 0.022 +ATOM 22 CB ALA B 1 14.740 -17.031 -2.048 0.010 +ATOM 23 CA ALA B 2 18.517 -18.064 -2.803 0.024 +ATOM 24 CB ALA B 2 19.193 -17.660 -2.772 0.001 +ATOM 25 CA ALA B 3 19.679 -21.672 -2.396 0.018 +ATOM 26 CB ALA B 3 19.143 -22.241 -2.458 0.004 +ATOM 27 CA ALA B 4 23.078 -22.920 -3.333 0.010 +ATOM 28 CB ALA B 4 23.435 -22.590 -2.794 0.027 +ATOM 29 CA ALA B 5 24.252 -26.464 -3.724 0.009 +ATOM 30 CB ALA B 5 23.874 -27.006 -3.958 0.023 +ATOM 31 CA ALA B 6 27.704 -25.993 -5.071 0.027 +ATOM 32 CB ALA B 6 28.227 -25.685 -4.555 0.062 +ATOM 33 CA ALA B 7 30.300 -28.500 -5.888 0.027 +ATOM 34 CB ALA B 7 30.214 -29.081 -6.384 0.030 +ATOM 35 CA ALA B 8 33.048 -27.425 -8.350 0.004 +ATOM 36 CB ALA B 8 33.568 -26.900 -8.543 0.046 +ATOM 37 CA ALA B 9 35.484 -30.161 -9.458 0.048 +ATOM 38 CB ALA B 9 35.187 -30.326 -10.139 0.044 +ATOM 39 CA ALA B 10 39.045 -29.164 -9.726 0.000 +ATOM 40 CB ALA B 10 38.909 -28.506 -9.758 0.003 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 40 +ENDMDL diff --git a/examples/unres/MD/Multichain/ala20.e53409 b/examples/unres/MD/Multichain/ala20.e53409 new file mode 100644 index 0000000..d4a74d9 --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.e53409 @@ -0,0 +1,15 @@ +forrtl: No such file or directory +forrtl: severe (29): file not found, unit 28, file /users/adam/unres/examples/unres/MD/Multichain/RUNRESROOT/PARAM/bond.parm +Image PC Routine Line Source +unres_Tc_procor_o 0000000000684C9D Unknown Unknown Unknown +unres_Tc_procor_o 00000000006837A5 Unknown Unknown Unknown +unres_Tc_procor_o 0000000000626A59 Unknown Unknown Unknown +unres_Tc_procor_o 00000000005DD3FD Unknown Unknown Unknown +unres_Tc_procor_o 00000000005DCC4A Unknown Unknown Unknown +unres_Tc_procor_o 00000000005EC6FD Unknown Unknown Unknown +unres_Tc_procor_o 000000000042CC8A Unknown Unknown Unknown +unres_Tc_procor_o 00000000005305EF Unknown Unknown Unknown +unres_Tc_procor_o 000000000040506F Unknown Unknown Unknown +unres_Tc_procor_o 000000000040501C Unknown Unknown Unknown +libc.so.6 00007FDF4D396C5D Unknown Unknown Unknown +unres_Tc_procor_o 0000000000404F19 Unknown Unknown Unknown diff --git a/examples/unres/MD/Multichain/ala20.e53410 b/examples/unres/MD/Multichain/ala20.e53410 new file mode 100644 index 0000000..0a57c6d --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.e53410 @@ -0,0 +1 @@ +Bye Bye... diff --git a/examples/unres/MD/Multichain/ala20.e53411 b/examples/unres/MD/Multichain/ala20.e53411 new file mode 100644 index 0000000..0a57c6d --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.e53411 @@ -0,0 +1 @@ +Bye Bye... diff --git a/examples/unres/MD/Multichain/ala20.e53412 b/examples/unres/MD/Multichain/ala20.e53412 new file mode 100644 index 0000000..0a57c6d --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.e53412 @@ -0,0 +1 @@ +Bye Bye... diff --git a/examples/unres/MD/Multichain/ala20.o53409 b/examples/unres/MD/Multichain/ala20.o53409 new file mode 100644 index 0000000..1e37bc6 --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.o53409 @@ -0,0 +1,5 @@ +-------------------------------------- +Running PBS epilogue script + +Single processor job or ~/.nokill exist, no need to kill processes +Done. diff --git a/examples/unres/MD/Multichain/ala20.o53410 b/examples/unres/MD/Multichain/ala20.o53410 new file mode 100644 index 0000000..d001dcb --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.o53410 @@ -0,0 +1,7 @@ + Call Read_Bridge. +CG processor 0 is finishing work. +-------------------------------------- +Running PBS epilogue script + +Single processor job or ~/.nokill exist, no need to kill processes +Done. diff --git a/examples/unres/MD/Multichain/ala20.o53411 b/examples/unres/MD/Multichain/ala20.o53411 new file mode 100644 index 0000000..928b4b3 --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.o53411 @@ -0,0 +1,9 @@ + Call Read_Bridge. + after etotal + refstr= T +CG processor 0 is finishing work. +-------------------------------------- +Running PBS epilogue script + +Single processor job or ~/.nokill exist, no need to kill processes +Done. diff --git a/examples/unres/MD/Multichain/ala20.o53412 b/examples/unres/MD/Multichain/ala20.o53412 new file mode 100644 index 0000000..d001dcb --- /dev/null +++ b/examples/unres/MD/Multichain/ala20.o53412 @@ -0,0 +1,7 @@ + Call Read_Bridge. +CG processor 0 is finishing work. +-------------------------------------- +Running PBS epilogue script + +Single processor job or ~/.nokill exist, no need to kill processes +Done. diff --git a/examples/unres/MD/Multichain/fort.12 b/examples/unres/MD/Multichain/fort.12 new file mode 100644 index 0000000..baf47d8 --- /dev/null +++ b/examples/unres/MD/Multichain/fort.12 @@ -0,0 +1,3116 @@ +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..165' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 38' +DefPropRes 'strand8' 'num = 82.. 90' +SetNeigh 30 38 90 82 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 83.. 89' +DefPropRes 'strand14' 'num = 95..101' +SetNeigh 83 89 101 95 +DefPropRes 'strand15' 'num = 94..101' +DefPropRes 'strand16' 'num = 106..113' +SetNeigh 94 101 113 106 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..165' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 38' +DefPropRes 'strand8' 'num = 82.. 90' +SetNeigh 30 38 90 82 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 84.. 89' +DefPropRes 'strand14' 'num = 95..100' +SetNeigh 84 89 100 95 +DefPropRes 'strand15' 'num = 94..101' +DefPropRes 'strand16' 'num = 106..113' +SetNeigh 94 101 113 106 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 38' +DefPropRes 'strand6' 'num = 82.. 90' +SetNeigh 30 38 90 82 +DefPropRes 'strand7' 'num = 45.. 51' +DefPropRes 'strand8' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand9' 'num = 51.. 54' +DefPropRes 'strand10' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand11' 'num = 84.. 89' +DefPropRes 'strand12' 'num = 95..100' +SetNeigh 84 89 100 95 +DefPropRes 'strand13' 'num = 94..101' +DefPropRes 'strand14' 'num = 106..113' +SetNeigh 94 101 113 106 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 38' +DefPropRes 'strand6' 'num = 82.. 90' +SetNeigh 30 38 90 82 +DefPropRes 'strand7' 'num = 45.. 51' +DefPropRes 'strand8' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand9' 'num = 51.. 54' +DefPropRes 'strand10' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand11' 'num = 84.. 89' +DefPropRes 'strand12' 'num = 95..100' +SetNeigh 84 89 100 95 +DefPropRes 'strand13' 'num = 94..101' +DefPropRes 'strand14' 'num = 106..113' +SetNeigh 94 101 113 106 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 171..176' +DefPropRes 'helix5' 'num = 178..189' +DefPropRes 'helix6' 'num = 193..199' +DefPropRes 'helix7' 'num = 201..207' +DefPropRes 'helix8' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7 | helix8' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 36' +DefPropRes 'strand6' 'num = 84.. 90' +SetNeigh 30 36 90 84 +DefPropRes 'strand7' 'num = 45.. 51' +DefPropRes 'strand8' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand9' 'num = 84.. 89' +DefPropRes 'strand10' 'num = 95..100' +SetNeigh 84 89 100 95 +DefPropRes 'strand11' 'num = 94..101' +DefPropRes 'strand12' 'num = 106..113' +SetNeigh 94 101 113 106 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 148..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..199' +DefPropRes 'helix6' 'num = 201..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 36' +DefPropRes 'strand6' 'num = 84.. 90' +SetNeigh 30 36 90 84 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 86.. 89' +DefPropRes 'strand12' 'num = 95.. 98' +SetNeigh 86 89 98 95 +DefPropRes 'strand13' 'num = 94..101' +DefPropRes 'strand14' 'num = 106..113' +SetNeigh 94 101 113 106 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 150..158' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..198' +DefPropRes 'helix6' 'num = 200..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 94..100' +DefPropRes 'strand12' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 140..145' +DefPropRes 'helix3' 'num = 150..158' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..198' +DefPropRes 'helix6' 'num = 200..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 94..100' +DefPropRes 'strand12' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 140..145' +DefPropRes 'helix3' 'num = 150..158' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..198' +DefPropRes 'helix6' 'num = 200..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 94..100' +DefPropRes 'strand12' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 140..145' +DefPropRes 'helix3' 'num = 150..158' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..198' +DefPropRes 'helix6' 'num = 200..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 94..100' +DefPropRes 'strand12' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 140..145' +DefPropRes 'helix3' 'num = 150..158' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..198' +DefPropRes 'helix6' 'num = 200..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 13' +DefPropRes 'strand4' 'num = 50.. 55' +SetNeigh 8 13 55 50 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 94..100' +DefPropRes 'strand12' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 149..158' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..198' +DefPropRes 'helix6' 'num = 200..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 87.. 90' +DefPropRes 'strand12' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand13' 'num = 94..100' +DefPropRes 'strand14' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..130' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 149..158' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..199' +DefPropRes 'helix6' 'num = 201..207' +DefPropRes 'helix7' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6 | helix7' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 87.. 90' +DefPropRes 'strand12' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand13' 'num = 94..100' +DefPropRes 'strand14' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 146..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 40.. 43' +DefPropRes 'strand8' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 87.. 90' +DefPropRes 'strand12' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand13' 'num = 94..100' +DefPropRes 'strand14' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 123..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 87.. 90' +DefPropRes 'strand10' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand11' 'num = 94..100' +DefPropRes 'strand12' 'num = 107..113' +SetNeigh 94 100 113 107 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..147' +DefPropRes 'helix3' 'num = 149..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 87.. 90' +DefPropRes 'strand10' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand11' 'num = 94.. 99' +DefPropRes 'strand12' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 94.. 99' +DefPropRes 'strand10' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..161' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 94.. 99' +DefPropRes 'strand10' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..161' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 94.. 98' +DefPropRes 'strand10' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand11' 'num = 98..101' +DefPropRes 'strand12' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..150' +DefPropRes 'helix3' 'num = 152..161' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 45.. 51' +DefPropRes 'strand8' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand9' 'num = 94.. 98' +DefPropRes 'strand10' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand11' 'num = 98..101' +DefPropRes 'strand12' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..150' +DefPropRes 'helix3' 'num = 152..161' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 45.. 51' +DefPropRes 'strand8' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand9' 'num = 94.. 98' +DefPropRes 'strand10' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand11' 'num = 98..101' +DefPropRes 'strand12' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..150' +DefPropRes 'helix3' 'num = 152..161' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 94.. 98' +DefPropRes 'strand10' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand11' 'num = 98..101' +DefPropRes 'strand12' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..150' +DefPropRes 'helix3' 'num = 152..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 94.. 98' +DefPropRes 'strand10' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand11' 'num = 98..101' +DefPropRes 'strand12' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 46.. 51' +DefPropRes 'strand8' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand9' 'num = 94.. 98' +DefPropRes 'strand10' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand11' 'num = 98..101' +DefPropRes 'strand12' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 30.. 35' +DefPropRes 'strand6' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand7' 'num = 48.. 51' +DefPropRes 'strand8' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand9' 'num = 94.. 98' +DefPropRes 'strand10' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand11' 'num = 98..101' +DefPropRes 'strand12' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 94.. 98' +DefPropRes 'strand12' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand13' 'num = 98..101' +DefPropRes 'strand14' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 94.. 98' +DefPropRes 'strand14' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand15' 'num = 98..101' +DefPropRes 'strand16' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 94.. 98' +DefPropRes 'strand14' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand15' 'num = 98..101' +DefPropRes 'strand16' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 94.. 98' +DefPropRes 'strand14' 'num = 109..113' +SetNeigh 94 98 113 109 +DefPropRes 'strand15' 'num = 98..101' +DefPropRes 'strand16' 'num = 105..108' +SetNeigh 98 101 108 105 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..141' +DefPropRes 'helix3' 'num = 145..159' +DefPropRes 'helix4' 'num = 174..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 174..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 40.. 43' +DefPropRes 'strand10' 'num = 76.. 79' +SetNeigh 40 43 79 76 +DefPropRes 'strand11' 'num = 48.. 51' +DefPropRes 'strand12' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand13' 'num = 51.. 54' +DefPropRes 'strand14' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand15' 'num = 94.. 99' +DefPropRes 'strand16' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 93.. 99' +DefPropRes 'strand14' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 93.. 99' +DefPropRes 'strand14' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 93.. 99' +DefPropRes 'strand14' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 93.. 99' +DefPropRes 'strand14' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 93.. 99' +DefPropRes 'strand14' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 94.. 99' +DefPropRes 'strand14' 'num = 108..113' +SetNeigh 94 99 113 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 93.. 99' +DefPropRes 'strand14' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 93.. 99' +DefPropRes 'strand14' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..131' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 171..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 45.. 51' +DefPropRes 'strand10' 'num = 66.. 72' +SetNeigh 45 51 72 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 46.. 51' +DefPropRes 'strand10' 'num = 66.. 71' +SetNeigh 46 51 71 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 91' +DefPropRes 'strand14' 'num = 93.. 97' +SetNeigh 87 91 97 93 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 91' +DefPropRes 'strand14' 'num = 93.. 97' +SetNeigh 87 91 97 93 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..159' +DefPropRes 'helix3' 'num = 173..189' +DefPropRes 'helix4' 'num = 193..207' +DefPropRes 'helix5' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..132' +DefPropRes 'helix2' 'num = 135..150' +DefPropRes 'helix3' 'num = 152..159' +DefPropRes 'helix4' 'num = 173..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..150' +DefPropRes 'helix3' 'num = 152..159' +DefPropRes 'helix4' 'num = 173..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..150' +DefPropRes 'helix3' 'num = 152..159' +DefPropRes 'helix4' 'num = 173..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..150' +DefPropRes 'helix3' 'num = 152..159' +DefPropRes 'helix4' 'num = 173..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 8.. 12' +DefPropRes 'strand4' 'num = 51.. 55' +SetNeigh 8 12 55 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..150' +DefPropRes 'helix3' 'num = 152..159' +DefPropRes 'helix4' 'num = 173..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac +DefPropRes 'helix1' 'num = 121..134' +DefPropRes 'helix2' 'num = 136..150' +DefPropRes 'helix3' 'num = 152..159' +DefPropRes 'helix4' 'num = 173..189' +DefPropRes 'helix5' 'num = 193..207' +DefPropRes 'helix6' 'num = 209..214' +DefPropRes 'helix' 'helix1 | helix2 | helix3 | helix4 | helix5 | helix6' +DefPropRes 'strand1' 'num = 7.. 10' +DefPropRes 'strand2' 'num = 23.. 26' +SetNeigh 7 10 26 23 +DefPropRes 'strand3' 'num = 9.. 12' +DefPropRes 'strand4' 'num = 51.. 54' +SetNeigh 9 12 54 51 +DefPropRes 'strand5' 'num = 10.. 14' +DefPropRes 'strand6' 'num = 18.. 22' +SetNeigh 10 14 22 18 +DefPropRes 'strand7' 'num = 30.. 35' +DefPropRes 'strand8' 'num = 85.. 90' +SetNeigh 30 35 90 85 +DefPropRes 'strand9' 'num = 48.. 51' +DefPropRes 'strand10' 'num = 66.. 69' +SetNeigh 48 51 69 66 +DefPropRes 'strand11' 'num = 51.. 54' +DefPropRes 'strand12' 'num = 62.. 65' +SetNeigh 51 54 65 62 +DefPropRes 'strand13' 'num = 87.. 90' +DefPropRes 'strand14' 'num = 94.. 97' +SetNeigh 87 90 97 94 +DefPropRes 'strand15' 'num = 93.. 99' +DefPropRes 'strand16' 'num = 108..114' +SetNeigh 93 99 114 108 +DefPropRes 'sheet' 'strand1 | strand2 | strand3 | strand4 | strand5 | strand6 | strand7 | strand8 | strand9 | strand10 | strand11 | strand12 | strand13 | strand14 | strand15 | strand16' +DefPropRes 'coil' '! (helix | sheet)' +XMacStand ribbon.mac diff --git a/examples/unres/MD/Multichain/start.mat b/examples/unres/MD/Multichain/start.mat new file mode 100755 index 0000000..bf16aab --- /dev/null +++ b/examples/unres/MD/Multichain/start.mat @@ -0,0 +1,12 @@ +#PBS -N ala20 +#PBS -q dque +#PBS -l nodes=1:ppn=1 +#PBS -l mem=2gb +#PBS -l walltime=06:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/MD/Multichain/unres.csh b/examples/unres/MD/Multichain/unres.csh new file mode 100755 index 0000000..a8aa954 --- /dev/null +++ b/examples/unres/MD/Multichain/unres.csh @@ -0,0 +1,26 @@ +#!/bin/csh -f +setenv UNRESROOT /users/adam/unres +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1DKZ-gab-ber +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +setenv UNRES_BIN ${UNRESROOT}/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe +#----------------------------------------------------------------------------- +setenv DD ${UNRESROOT}/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +#setenv PRINT_PARM YES +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 85e3dbc..e3f2c36 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -709,7 +709,7 @@ c enddo gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+ & wel_loc*gel_loc(j,i)+ & 0.5d0*(wscp*gvdwc_scpp(j,i)+ - & welec*gelc_long(j,i) + & welec*gelc_long(j,i)+ & wel_loc*gel_loc_long(j,i)+ & wcorr*gcorr_long(j,i)+ & wcorr5*gradcorr5_long(j,i)+ -- 1.7.9.5